#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/21/7052138.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_7052138
loop_
_publ_author_name
'van de Coevering, Rob'
'Bruijnincx, Pieter C. A.'
'Lutz, Martin'
'Spek, Anthony L.'
'van Koten, Gerard'
'Klein Gebbink, Robertus J. M.'
_publ_section_title
;
 Ionic core--shell dendrimers with a polycationic core: structural
 aspects and host--guest binding properties
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1337
_journal_paper_doi               10.1039/b617669k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C30 H32 N O2, C14 H14 N3 O3 S, 2.5(C6 H6)'
_chemical_formula_sum            'C59 H61 N4 O5 S'
_chemical_formula_weight         938.18
_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                100.3272(10)
_cell_angle_beta                 92.3451(8)
_cell_angle_gamma                103.8291(9)
_cell_formula_units_Z            2
_cell_length_a                   9.9322(2)
_cell_length_b                   13.9718(2)
_cell_length_c                   19.3040(4)
_cell_measurement_temperature    110(2)
_cell_volume                     2549.18(8)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34970
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         11536
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+0.6051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                8939
_reflns_number_total             11536
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b617669k.txt
_cod_data_source_block           s2331b
_cod_database_code               7052138
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 1.25181(3) 0.55604(3) 0.376312(17) 0.03089(9) Uani 1 1 d . . .
O11 O 1.26955(11) 0.46151(9) 0.39189(6) 0.0463(3) Uani 1 1 d . B .
O21 O 1.38042(10) 0.62039(9) 0.36198(6) 0.0498(3) Uani 1 1 d . B .
O31 O 1.17732(11) 0.60534(9) 0.42829(5) 0.0458(3) Uani 1 1 d . B .
N31 N 0.39063(13) 0.37044(10) -0.12810(6) 0.0388(3) Uani 1 1 d . . .
C131 C 0.25311(16) 0.30495(12) -0.12940(9) 0.0439(4) Uani 1 1 d . B .
H13A H 0.2613 0.2386 -0.1228 0.066 Uiso 1 1 calc R . .
H13B H 0.2012 0.2983 -0.1750 0.066 Uiso 1 1 calc R . .
H13C H 0.2037 0.3336 -0.0913 0.066 Uiso 1 1 calc R . .
C141 C 0.41271(17) 0.43556(13) -0.17954(8) 0.0434(4) Uani 1 1 d . B .
H14A H 0.5062 0.4408 -0.1955 0.065 Uiso 0.50 1 calc PR A 5
H14B H 0.4037 0.5025 -0.1578 0.065 Uiso 0.50 1 calc PR A 5
H14C H 0.3431 0.4073 -0.2201 0.065 Uiso 0.50 1 calc PR A 5
H14D H 0.4605 0.4067 -0.2183 0.065 Uiso 0.50 1 calc PR A 6
H14E H 0.4698 0.5021 -0.1568 0.065 Uiso 0.50 1 calc PR A 6
H14F H 0.3227 0.4419 -0.1983 0.065 Uiso 0.50 1 calc PR A 6
N11 N 0.8859(2) 0.47897(16) 0.10790(12) 0.0303(6) Uani 0.673(4) 1 d PD B 1
N21 N 0.7751(2) 0.40988(16) 0.10094(13) 0.0312(5) Uani 0.673(4) 1 d PD B 1
C11 C 0.9688(3) 0.4885(3) 0.17239(15) 0.0245(6) Uani 0.673(4) 1 d PD B 1
C21 C 0.9363(4) 0.4280(3) 0.2219(2) 0.0284(7) Uani 0.673(4) 1 d PD B 1
H21 H 0.8548 0.3742 0.2140 0.034 Uiso 0.673(4) 1 calc PR B 1
C31 C 1.0243(7) 0.4471(5) 0.2831(3) 0.0317(11) Uani 0.673(4) 1 d PD B 1
H31 H 1.0028 0.4056 0.3171 0.038 Uiso 0.673(4) 1 calc PR B 1
C41 C 1.1420(6) 0.5252(5) 0.2953(3) 0.0211(12) Uani 0.673(4) 1 d PD B 1
C51 C 1.1763(5) 0.5851(4) 0.2449(3) 0.0230(8) Uani 0.673(4) 1 d PD B 1
H51 H 1.2584 0.6384 0.2526 0.028 Uiso 0.673(4) 1 calc PR B 1
C61 C 1.0886(4) 0.5657(3) 0.18338(19) 0.0281(7) Uani 0.673(4) 1 d PD B 1
H61 H 1.1113 0.6059 0.1486 0.034 Uiso 0.673(4) 1 calc PR B 1
C71 C 0.6862(4) 0.4006(3) 0.0398(2) 0.0297(9) Uani 0.673(4) 1 d PD B 1
C81 C 0.5584(5) 0.3314(4) 0.0345(3) 0.0320(9) Uani 0.673(4) 1 d PD B 1
H81 H 0.5388 0.2914 0.0695 0.038 Uiso 0.673(4) 1 calc PR B 1
C91 C 0.4589(6) 0.3193(5) -0.0207(4) 0.0299(9) Uani 0.673(4) 1 d PD B 1
H91 H 0.3724 0.2711 -0.0230 0.036 Uiso 0.673(4) 1 calc PR B 1
C101 C 0.4835(11) 0.3763(10) -0.0727(6) 0.0298(15) Uani 0.673(4) 1 d PD B 1
C111 C 0.6151(9) 0.4471(8) -0.0672(4) 0.0380(14) Uani 0.673(4) 1 d PD B 1
H111 H 0.6347 0.4875 -0.1020 0.046 Uiso 0.673(4) 1 calc PR B 1
C121 C 0.7145(6) 0.4581(5) -0.0126(3) 0.0336(10) Uani 0.673(4) 1 d PD B 1
H121 H 0.8022 0.5048 -0.0104 0.040 Uiso 0.673(4) 1 calc PR B 1
N12 N 0.8178(4) 0.4172(3) 0.1343(2) 0.0286(11) Uani 0.327(4) 1 d PD B 2
N22 N 0.8374(5) 0.4563(4) 0.0803(2) 0.0298(11) Uani 0.327(4) 1 d PD B 2
C12 C 0.9330(6) 0.4539(5) 0.1874(3) 0.0211(12) Uani 0.327(4) 1 d PD B 2
C22 C 1.0422(7) 0.5347(6) 0.1872(4) 0.0259(15) Uani 0.327(4) 1 d PD B 2
H22 H 1.0484 0.5704 0.1494 0.031 Uiso 0.327(4) 1 calc PR B 2
C32 C 1.1436(11) 0.5632(9) 0.2435(7) 0.034(2) Uani 0.327(4) 1 d PD B 2
H32 H 1.2197 0.6190 0.2430 0.040 Uiso 0.327(4) 1 calc PR B 2
C42 C 1.1409(13) 0.5160(11) 0.2998(6) 0.035(4) Uani 0.327(4) 1 d PD B 2
C52 C 1.0251(12) 0.4338(9) 0.2988(5) 0.0201(17) Uani 0.327(4) 1 d PD B 2
H52 H 1.0177 0.3990 0.3370 0.024 Uiso 0.327(4) 1 calc PR B 2
C62 C 0.9225(7) 0.4032(6) 0.2431(4) 0.0286(15) Uani 0.327(4) 1 d PD B 2
H62 H 0.8453 0.3478 0.2431 0.034 Uiso 0.327(4) 1 calc PR B 2
C72 C 0.7231(7) 0.4271(7) 0.0284(4) 0.0259(17) Uani 0.327(4) 1 d PD B 2
C82 C 0.7390(11) 0.4766(11) -0.0277(6) 0.033(2) Uani 0.327(4) 1 d PD B 2
H82 H 0.8251 0.5226 -0.0307 0.039 Uiso 0.327(4) 1 calc PR B 2
C92 C 0.6312(14) 0.4600(13) -0.0797(7) 0.026(2) Uani 0.327(4) 1 d PD B 2
H92 H 0.6451 0.4937 -0.1184 0.031 Uiso 0.327(4) 1 calc PR B 2
C102 C 0.505(2) 0.396(2) -0.0762(12) 0.024(3) Uani 0.327(4) 1 d PD B 2
C112 C 0.4907(13) 0.3429(10) -0.0189(8) 0.037(3) Uani 0.327(4) 1 d PD B 2
H112 H 0.4057 0.2955 -0.0162 0.045 Uiso 0.327(4) 1 calc PR B 2
C122 C 0.5981(9) 0.3600(7) 0.0321(5) 0.0303(18) Uani 0.327(4) 1 d PD B 2
H122 H 0.5864 0.3253 0.0704 0.036 Uiso 0.327(4) 1 calc PR B 2
O13 O 0.44543(9) 0.23686(7) 0.21084(5) 0.0319(2) Uani 1 1 d . . .
O23 O 0.81005(10) 0.19494(7) 0.35523(5) 0.0360(2) Uani 1 1 d . . .
N3 N 0.71159(10) 0.57969(7) 0.42869(5) 0.0203(2) Uani 1 1 d . . .
C13 C 0.53265(12) 0.27398(9) 0.27188(7) 0.0254(3) Uani 1 1 d . . .
C23 C 0.62792(13) 0.21961(10) 0.28432(7) 0.0293(3) Uani 1 1 d . . .
H23 H 0.6324 0.1616 0.2511 0.035 Uiso 1 1 calc R . .
C33 C 0.71693(13) 0.25116(10) 0.34606(7) 0.0284(3) Uani 1 1 d . . .
C43 C 0.70996(12) 0.33554(9) 0.39552(7) 0.0254(3) Uani 1 1 d . . .
H43 H 0.7679 0.3549 0.4386 0.030 Uiso 1 1 calc R . .
C53 C 0.61688(12) 0.39064(9) 0.38058(6) 0.0222(2) Uani 1 1 d . . .
C63 C 0.52680(12) 0.36027(9) 0.31928(6) 0.0234(3) Uani 1 1 d . . .
H63 H 0.4624 0.3978 0.3099 0.028 Uiso 1 1 calc R . .
C73 C 0.34665(13) 0.29167(10) 0.19744(7) 0.0291(3) Uani 1 1 d . . .
H73A H 0.3955 0.3617 0.1956 0.035 Uiso 1 1 calc R . .
H73B H 0.2843 0.2935 0.2361 0.035 Uiso 1 1 calc R . .
C83 C 0.26224(13) 0.24229(10) 0.12815(7) 0.0303(3) Uani 1 1 d . . .
C93 C 0.17238(14) 0.29249(12) 0.10169(8) 0.0381(3) Uani 1 1 d . . .
H93 H 0.1659 0.3558 0.1273 0.046 Uiso 1 1 calc R . .
C103 C 0.09239(16) 0.25037(14) 0.03816(9) 0.0487(4) Uani 1 1 d . . .
H103 H 0.0310 0.2847 0.0203 0.058 Uiso 1 1 calc R . .
C113 C 0.10193(17) 0.15852(15) 0.00086(9) 0.0523(4) Uani 1 1 d . . .
H113 H 0.0473 0.1300 -0.0428 0.063 Uiso 1 1 calc R . .
C123 C 0.19003(17) 0.10814(13) 0.02652(8) 0.0467(4) Uani 1 1 d . . .
H123 H 0.1957 0.0448 0.0008 0.056 Uiso 1 1 calc R . .
C133 C 0.27113(15) 0.15017(11) 0.09044(8) 0.0361(3) Uani 1 1 d . . .
H133 H 0.3324 0.1156 0.1081 0.043 Uiso 1 1 calc R . .
C143 C 0.90881(14) 0.23439(11) 0.41629(7) 0.0344(3) Uani 1 1 d . . .
H14G H 0.8610 0.2272 0.4598 0.041 Uiso 1 1 calc R . .
H14H H 0.9507 0.3067 0.4183 0.041 Uiso 1 1 calc R . .
C153 C 1.02032(13) 0.17861(10) 0.41219(7) 0.0282(3) Uani 1 1 d . . .
C163 C 1.04031(14) 0.12481(10) 0.46372(8) 0.0326(3) Uani 1 1 d . . .
H163 H 0.9771 0.1178 0.4992 0.039 Uiso 1 1 calc R . .
C173 C 1.15123(16) 0.08135(10) 0.46405(8) 0.0382(3) Uani 1 1 d . . .
H173 H 1.1638 0.0443 0.4995 0.046 Uiso 1 1 calc R . .
C183 C 1.24307(15) 0.09150(11) 0.41340(9) 0.0428(4) Uani 1 1 d . . .
H183 H 1.3197 0.0618 0.4140 0.051 Uiso 1 1 calc R . .
C193 C 1.22491(16) 0.14485(11) 0.36127(9) 0.0450(4) Uani 1 1 d . . .
H193 H 1.2889 0.1519 0.3261 0.054 Uiso 1 1 calc R . .
C203 C 1.11284(16) 0.18784(11) 0.36072(8) 0.0384(3) Uani 1 1 d . . .
H203 H 1.0995 0.2239 0.3248 0.046 Uiso 1 1 calc R . .
C213 C 0.60684(12) 0.48152(9) 0.43303(6) 0.0215(2) Uani 1 1 d . . .
H21A H 0.6190 0.4679 0.4812 0.026 Uiso 1 1 calc R . .
H21B H 0.5119 0.4911 0.4265 0.026 Uiso 1 1 calc R . .
C223 C 0.85581(12) 0.57631(10) 0.45172(7) 0.0258(3) Uani 1 1 d . . .
H22A H 0.8849 0.5254 0.4180 0.039 Uiso 1 1 calc R . .
H22B H 0.8571 0.5591 0.4988 0.039 Uiso 1 1 calc R . .
H22C H 0.9199 0.6422 0.4535 0.039 Uiso 1 1 calc R . .
C233 C 0.67014(13) 0.66089(9) 0.47870(6) 0.0242(3) Uani 1 1 d . . .
H23A H 0.5765 0.6644 0.4632 0.036 Uiso 1 1 calc R . .
H23B H 0.7363 0.7255 0.4792 0.036 Uiso 1 1 calc R . .
H23C H 0.6705 0.6458 0.5263 0.036 Uiso 1 1 calc R . .
C243 C 0.70297(12) 0.59749(9) 0.35340(6) 0.0232(3) Uani 1 1 d . . .
H24A H 0.7341 0.5441 0.3221 0.028 Uiso 1 1 calc R . .
H24B H 0.6044 0.5912 0.3380 0.028 Uiso 1 1 calc R . .
C253 C 0.78822(13) 0.69805(9) 0.34361(6) 0.0239(3) Uani 1 1 d . . .
C263 C 0.72541(15) 0.77643(10) 0.34258(7) 0.0325(3) Uani 1 1 d . . .
H263 H 0.6294 0.7670 0.3497 0.039 Uiso 1 1 calc R . .
C273 C 0.80145(17) 0.86838(11) 0.33128(8) 0.0411(4) Uani 1 1 d . . .
H273 H 0.7576 0.9217 0.3309 0.049 Uiso 1 1 calc R . .
C283 C 0.94013(17) 0.88257(11) 0.32057(8) 0.0419(4) Uani 1 1 d . . .
H283 H 0.9923 0.9459 0.3133 0.050 Uiso 1 1 calc R . .
C293 C 1.00362(16) 0.80480(12) 0.32031(9) 0.0442(4) Uani 1 1 d . . .
H293 H 1.0994 0.8145 0.3126 0.053 Uiso 1 1 calc R . .
C303 C 0.92775(14) 0.71255(11) 0.33135(8) 0.0342(3) Uani 1 1 d . . .
H303 H 0.9715 0.6589 0.3305 0.041 Uiso 1 1 calc R . .
C14 C 0.4957(2) 0.06401(19) 0.56097(11) 0.0679(6) Uani 1 1 d . . .
H14 H 0.4930 0.1090 0.6038 0.081 Uiso 1 1 calc R . .
C24 C 0.4147(2) -0.03266(19) 0.55002(12) 0.0646(6) Uani 1 1 d . . .
H24 H 0.3562 -0.0540 0.5849 0.078 Uiso 1 1 calc R . .
C34 C 0.5817(2) 0.09744(17) 0.51044(13) 0.0664(6) Uani 1 1 d . . .
H34 H 0.6369 0.1647 0.5184 0.080 Uiso 1 1 calc R . .
C15 C 0.8638(2) 0.11828(15) 0.14857(11) 0.0612(5) Uani 1 1 d . . .
H15 H 0.9557 0.1595 0.1608 0.073 Uiso 1 1 calc R . .
C25 C 0.7733(2) 0.14603(14) 0.10573(10) 0.0549(5) Uani 1 1 d . . .
H25 H 0.8017 0.2067 0.0885 0.066 Uiso 1 1 calc R . .
C35 C 0.6411(2) 0.08582(15) 0.08772(11) 0.0575(5) Uani 1 1 d . . .
H35 H 0.5779 0.1040 0.0573 0.069 Uiso 1 1 calc R . .
C45 C 0.6005(2) -0.00135(15) 0.11398(12) 0.0644(5) Uani 1 1 d . . .
H45 H 0.5088 -0.0429 0.1021 0.077 Uiso 1 1 calc R . .
C55 C 0.6915(2) -0.02784(15) 0.15683(12) 0.0653(6) Uani 1 1 d . . .
H55 H 0.6631 -0.0879 0.1748 0.078 Uiso 1 1 calc R . .
C65 C 0.8229(2) 0.03112(17) 0.17411(11) 0.0661(5) Uani 1 1 d . . .
H65 H 0.8863 0.0121 0.2038 0.079 Uiso 1 1 calc R . .
C16 C 0.3206(13) 0.9363(7) 0.2444(6) 0.071(4) Uani 0.458(12) 1 d PDU C 3
H16 H 0.3311 0.9855 0.2865 0.085 Uiso 0.458(12) 1 calc PR C 3
C26 C 0.3881(10) 0.8609(8) 0.2412(5) 0.065(3) Uani 0.458(12) 1 d PDU C 3
H26 H 0.4445 0.8581 0.2813 0.078 Uiso 0.458(12) 1 calc PR C 3
C36 C 0.3753(7) 0.7891(5) 0.1804(5) 0.0501(16) Uani 0.458(12) 1 d PDU C 3
H36 H 0.4216 0.7365 0.1775 0.060 Uiso 0.458(12) 1 calc PR C 3
C46 C 0.2922(8) 0.7976(6) 0.1245(4) 0.057(2) Uani 0.458(12) 1 d PDU C 3
H46 H 0.2811 0.7483 0.0824 0.068 Uiso 0.458(12) 1 calc PR C 3
C56 C 0.2260(7) 0.8700(10) 0.1250(6) 0.093(5) Uani 0.458(12) 1 d PDU C 3
H56 H 0.1718 0.8733 0.0842 0.112 Uiso 0.458(12) 1 calc PR C 3
C66 C 0.2385(10) 0.9409(8) 0.1873(6) 0.073(3) Uani 0.458(12) 1 d PDU C 3
H66 H 0.1900 0.9922 0.1900 0.088 Uiso 0.458(12) 1 calc PR C 3
C17 C 0.3482(9) 0.9375(6) 0.2486(3) 0.047(2) Uani 0.542(12) 1 d PDU C 4
H17 H 0.3912 0.9775 0.2927 0.056 Uiso 0.542(12) 1 calc PR C 4
C27 C 0.3748(8) 0.8454(6) 0.2253(4) 0.056(2) Uani 0.542(12) 1 d PDU C 4
H27 H 0.4359 0.8215 0.2531 0.067 Uiso 0.542(12) 1 calc PR C 4
C37 C 0.3123(11) 0.7880(4) 0.1613(4) 0.069(2) Uani 0.542(12) 1 d PDU C 4
H37 H 0.3296 0.7243 0.1445 0.083 Uiso 0.542(12) 1 calc PR C 4
C47 C 0.2246(13) 0.8246(5) 0.1223(4) 0.098(4) Uani 0.542(12) 1 d PDU C 4
H47 H 0.1811 0.7847 0.0783 0.117 Uiso 0.542(12) 1 calc PR C 4
C57 C 0.1979(8) 0.9137(5) 0.1437(4) 0.079(2) Uani 0.542(12) 1 d PDU C 4
H57 H 0.1377 0.9373 0.1151 0.094 Uiso 0.542(12) 1 calc PR C 4
C67 C 0.2599(7) 0.9716(5) 0.2085(4) 0.0524(16) Uani 0.542(12) 1 d PDU C 4
H67 H 0.2409 1.0349 0.2249 0.063 Uiso 0.542(12) 1 calc PR C 4
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
O31 S1 O21 113.85(8) . . ?
O31 S1 O11 112.35(7) . . ?
O21 S1 O11 112.62(7) . . ?
O31 S1 C42 106.0(5) . . ?
O21 S1 C42 109.2(5) . . ?
O11 S1 C42 101.9(5) . . ?
O31 S1 C41 105.4(2) . . ?
O21 S1 C41 105.3(2) . . ?
O11 S1 C41 106.5(2) . . ?
C42 S1 C41 5.0(7) . . ?
C101 N31 C102 13.1(10) . . ?
C101 N31 C131 117.1(4) . . ?
C102 N31 C131 129.8(7) . . ?
C101 N31 C141 124.6(4) . . ?
C102 N31 C141 111.4(6) . . ?
C131 N31 C141 117.68(12) . . ?
N31 C131 H13A 109.5 . . ?
N31 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
N31 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
N31 C141 H14A 109.5 . . ?
N31 C141 H14B 109.5 . . ?
N31 C141 H14C 109.5 . . ?
N31 C141 H14D 109.5 . . ?
N31 C141 H14E 109.5 . . ?
N31 C141 H14F 109.5 . . ?
N21 N11 C11 112.7(3) . . ?
N11 N21 C71 114.9(3) . . ?
C61 C11 C21 120.3(3) . . ?
C61 C11 N11 114.6(3) . . ?
C21 C11 N11 125.1(3) . . ?
C11 C21 C31 119.1(3) . . ?
C11 C21 H21 120.4 . . ?
C31 C21 H21 120.4 . . ?
C41 C31 C21 121.0(4) . . ?
C41 C31 H31 119.5 . . ?
C21 C31 H31 119.5 . . ?
C31 C41 C51 119.9(3) . . ?
C31 C41 S1 121.9(5) . . ?
C51 C41 S1 118.2(4) . . ?
C61 C51 C41 119.1(4) . . ?
C61 C51 H51 120.4 . . ?
C41 C51 H51 120.4 . . ?
C11 C61 C51 120.4(3) . . ?
C11 C61 H61 119.8 . . ?
C51 C61 H61 119.8 . . ?
C81 C71 C121 118.8(3) . . ?
C81 C71 N21 115.8(4) . . ?
C121 C71 N21 125.4(4) . . ?
C91 C81 C71 121.5(4) . . ?
C91 C81 H81 119.3 . . ?
C71 C81 H81 119.3 . . ?
C81 C91 C101 120.9(5) . . ?
C81 C91 H91 119.6 . . ?
C101 C91 H91 119.5 . . ?
N31 C101 C91 124.7(7) . . ?
N31 C101 C111 117.8(7) . . ?
C91 C101 C111 117.5(4) . . ?
C121 C111 C101 121.4(5) . . ?
C121 C111 H111 119.3 . . ?
C101 C111 H111 119.3 . . ?
C111 C121 C71 120.0(4) . . ?
C111 C121 H121 120.0 . . ?
C71 C121 H121 120.0 . . ?
N22 N12 C12 112.8(5) . . ?
N12 N22 C72 114.8(6) . . ?
C22 C12 C62 120.9(5) . . ?
C22 C12 N12 125.0(6) . . ?
C62 C12 N12 114.1(5) . . ?
C12 C22 C32 118.2(6) . . ?
C12 C22 H22 120.9 . . ?
C32 C22 H22 120.9 . . ?
C42 C32 C22 124.1(8) . . ?
C42 C32 H32 117.9 . . ?
C22 C32 H32 117.9 . . ?
C32 C42 C52 116.1(7) . . ?
C32 C42 S1 126.5(9) . . ?
C52 C42 S1 116.9(8) . . ?
C62 C52 C42 121.2(7) . . ?
C62 C52 H52 119.4 . . ?
C42 C52 H52 119.4 . . ?
C12 C62 C52 119.5(6) . . ?
C12 C62 H62 120.2 . . ?
C52 C62 H62 120.2 . . ?
C122 C72 C82 119.2(6) . . ?
C122 C72 N22 125.6(7) . . ?
C82 C72 N22 115.1(7) . . ?
C72 C82 C92 120.9(8) . . ?
C72 C82 H82 119.6 . . ?
C92 C82 H82 119.5 . . ?
C102 C92 C82 121.0(9) . . ?
C102 C92 H92 119.5 . . ?
C82 C92 H92 119.5 . . ?
C92 C102 N31 125.3(12) . . ?
C92 C102 C112 117.7(8) . . ?
N31 C102 C112 116.8(11) . . ?
C122 C112 C102 120.7(8) . . ?
C122 C112 H112 119.7 . . ?
C102 C112 H112 119.7 . . ?
C112 C122 C72 120.5(8) . . ?
C112 C122 H122 119.7 . . ?
C72 C122 H122 119.7 . . ?
C13 O13 C73 116.58(9) . . ?
C33 O23 C143 115.21(10) . . ?
C223 N3 C233 109.20(9) . . ?
C223 N3 C243 110.92(9) . . ?
C233 N3 C243 110.70(9) . . ?
C223 N3 C213 110.63(9) . . ?
C233 N3 C213 106.12(9) . . ?
C243 N3 C213 109.16(9) . . ?
O13 C13 C23 115.91(11) . . ?
O13 C13 C63 122.97(11) . . ?
C23 C13 C63 121.12(11) . . ?
C13 C23 C33 119.08(11) . . ?
C13 C23 H23 120.5 . . ?
C33 C23 H23 120.5 . . ?
O23 C33 C23 116.51(11) . . ?
O23 C33 C43 122.62(11) . . ?
C23 C33 C43 120.87(11) . . ?
C53 C43 C33 118.82(11) . . ?
C53 C43 H43 120.6 . . ?
C33 C43 H43 120.6 . . ?
C43 C53 C63 121.15(11) . . ?
C43 C53 C213 119.91(11) . . ?
C63 C53 C213 118.85(10) . . ?
C53 C63 C13 118.87(11) . . ?
C53 C63 H63 120.6 . . ?
C13 C63 H63 120.6 . . ?
O13 C73 C83 109.65(10) . . ?
O13 C73 H73A 109.7 . . ?
C83 C73 H73A 109.7 . . ?
O13 C73 H73B 109.7 . . ?
C83 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C133 C83 C93 119.51(13) . . ?
C133 C83 C73 122.65(12) . . ?
C93 C83 C73 117.84(13) . . ?
C103 C93 C83 120.15(15) . . ?
C103 C93 H93 119.9 . . ?
C83 C93 H93 119.9 . . ?
C113 C103 C93 119.98(15) . . ?
C113 C103 H103 120.0 . . ?
C93 C103 H103 120.0 . . ?
C123 C113 C103 120.40(15) . . ?
C123 C113 H113 119.8 . . ?
C103 C113 H113 119.8 . . ?
C113 C123 C133 119.96(16) . . ?
C113 C123 H123 120.0 . . ?
C133 C123 H123 120.0 . . ?
C83 C133 C123 120.00(14) . . ?
C83 C133 H133 120.0 . . ?
C123 C133 H133 120.0 . . ?
O23 C143 C153 109.62(10) . . ?
O23 C143 H14G 109.7 . . ?
C153 C143 H14G 109.7 . . ?
O23 C143 H14H 109.7 . . ?
C153 C143 H14H 109.7 . . ?
H14G C143 H14H 108.2 . . ?
C203 C153 C163 119.06(12) . . ?
C203 C153 C143 120.31(13) . . ?
C163 C153 C143 120.35(13) . . ?
C173 C163 C153 120.60(14) . . ?
C173 C163 H163 119.7 . . ?
C153 C163 H163 119.7 . . ?
C183 C173 C163 120.07(14) . . ?
C183 C173 H173 120.0 . . ?
C163 C173 H173 120.0 . . ?
C173 C183 C193 120.30(13) . . ?
C173 C183 H183 119.9 . . ?
C193 C183 H183 119.9 . . ?
C183 C193 C203 119.56(15) . . ?
C183 C193 H193 120.2 . . ?
C203 C193 H193 120.2 . . ?
C153 C203 C193 120.41(14) . . ?
C153 C203 H203 119.8 . . ?
C193 C203 H203 119.8 . . ?
C53 C213 N3 115.73(9) . . ?
C53 C213 H21A 108.3 . . ?
N3 C213 H21A 108.3 . . ?
C53 C213 H21B 108.3 . . ?
N3 C213 H21B 108.3 . . ?
H21A C213 H21B 107.4 . . ?
N3 C223 H22A 109.5 . . ?
N3 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
N3 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
N3 C233 H23A 109.5 . . ?
N3 C233 H23B 109.5 . . ?
H23A C233 H23B 109.5 . . ?
N3 C233 H23C 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
C253 C243 N3 114.64(10) . . ?
C253 C243 H24A 108.6 . . ?
N3 C243 H24A 108.6 . . ?
C253 C243 H24B 108.6 . . ?
N3 C243 H24B 108.6 . . ?
H24A C243 H24B 107.6 . . ?
C263 C253 C303 118.83(12) . . ?
C263 C253 C243 119.88(11) . . ?
C303 C253 C243 121.17(12) . . ?
C273 C263 C253 120.56(13) . . ?
C273 C263 H263 119.7 . . ?
C253 C263 H263 119.7 . . ?
C283 C273 C263 120.14(14) . . ?
C283 C273 H273 119.9 . . ?
C263 C273 H273 119.9 . . ?
C273 C283 C293 119.99(14) . . ?
C273 C283 H283 120.0 . . ?
C293 C283 H283 120.0 . . ?
C283 C293 C303 120.03(14) . . ?
C283 C293 H293 120.0 . . ?
C303 C293 H293 120.0 . . ?
C293 C303 C253 120.41(13) . . ?
C293 C303 H303 119.8 . . ?
C253 C303 H303 119.8 . . ?
C24 C14 C34 121.2(2) . . ?
C24 C14 H14 119.4 . . ?
C34 C14 H14 119.4 . . ?
C34 C24 C14 119.9(2) 2_656 . ?
C34 C24 H24 120.0 2_656 . ?
C14 C24 H24 120.0 . . ?
C24 C34 C14 118.9(2) 2_656 . ?
C24 C34 H34 120.6 2_656 . ?
C14 C34 H34 120.6 . . ?
C25 C15 C65 120.40(19) . . ?
C25 C15 H15 119.8 . . ?
C65 C15 H15 119.8 . . ?
C15 C25 C35 119.59(18) . . ?
C15 C25 H25 120.2 . . ?
C35 C25 H25 120.2 . . ?
C25 C35 C45 119.63(19) . . ?
C25 C35 H35 120.2 . . ?
C45 C35 H35 120.2 . . ?
C55 C45 C35 120.14(19) . . ?
C55 C45 H45 119.9 . . ?
C35 C45 H45 119.9 . . ?
C65 C55 C45 120.30(19) . . ?
C65 C55 H55 119.9 . . ?
C45 C55 H55 119.9 . . ?
C55 C65 C15 119.9(2) . . ?
C55 C65 H65 120.0 . . ?
C15 C65 H65 120.0 . . ?
C66 C16 C26 120.2(7) . . ?
C66 C16 H16 119.9 . . ?
C26 C16 H16 119.9 . . ?
C16 C26 C36 121.0(7) . . ?
C16 C26 H26 119.5 . . ?
C36 C26 H26 119.5 . . ?
C46 C36 C26 116.5(6) . . ?
C46 C36 H36 121.8 . . ?
C26 C36 H36 121.8 . . ?
C56 C46 C36 124.6(7) . . ?
C56 C46 H46 117.7 . . ?
C36 C46 H46 117.7 . . ?
C46 C56 C66 118.0(7) . . ?
C46 C56 H56 121.0 . . ?
C66 C56 H56 121.0 . . ?
C16 C66 C56 119.8(6) . . ?
C16 C66 H66 120.1 . . ?
C56 C66 H66 120.1 . . ?
C67 C17 C27 120.1(6) . . ?
C67 C17 H17 120.0 . . ?
C27 C17 H17 120.0 . . ?
C37 C27 C17 119.6(5) . . ?
C37 C27 H27 120.2 . . ?
C17 C27 H27 120.2 . . ?
C47 C37 C27 118.9(5) . . ?
C47 C37 H37 120.6 . . ?
C27 C37 H37 120.6 . . ?
C57 C47 C37 122.6(6) . . ?
C57 C47 H47 118.7 . . ?
C37 C47 H47 118.7 . . ?
C47 C57 C67 118.8(7) . . ?
C47 C57 H57 120.6 . . ?
C67 C57 H57 120.6 . . ?
C17 C67 C57 120.1(6) . . ?
C17 C67 H67 119.9 . . ?
C57 C67 H67 119.9 . . ?
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 O31 1.4440(10) . ?
S1 O21 1.4442(11) . ?
S1 O11 1.4544(11) . ?
S1 C42 1.727(9) . ?
S1 C41 1.792(3) . ?
N31 C101 1.362(6) . ?
N31 C102 1.417(11) . ?
N31 C131 1.447(2) . ?
N31 C141 1.4519(19) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
N11 N21 1.263(3) . ?
N11 C11 1.431(3) . ?
N21 C71 1.413(4) . ?
C11 C61 1.382(3) . ?
C11 C21 1.384(4) . ?
C21 C31 1.386(6) . ?
C21 H21 0.9500 . ?
C31 C41 1.374(8) . ?
C31 H31 0.9500 . ?
C41 C51 1.395(8) . ?
C51 C61 1.389(6) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C71 C81 1.387(4) . ?
C71 C121 1.397(5) . ?
C81 C91 1.381(7) . ?
C81 H81 0.9500 . ?
C91 C101 1.384(8) . ?
C91 H91 0.9500 . ?
C101 C111 1.425(8) . ?
C111 C121 1.376(8) . ?
C111 H111 0.9500 . ?
C121 H121 0.9500 . ?
N12 N22 1.263(6) . ?
N12 C12 1.434(6) . ?
N22 C72 1.414(6) . ?
C12 C22 1.367(6) . ?
C12 C62 1.384(6) . ?
C22 C32 1.385(10) . ?
C22 H22 0.9500 . ?
C32 C42 1.366(13) . ?
C32 H32 0.9500 . ?
C42 C52 1.414(13) . ?
C52 C62 1.385(9) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C72 C122 1.378(6) . ?
C72 C82 1.380(7) . ?
C82 C92 1.385(11) . ?
C82 H82 0.9500 . ?
C92 C102 1.368(13) . ?
C92 H92 0.9500 . ?
C102 C112 1.430(13) . ?
C112 C122 1.369(12) . ?
C112 H112 0.9500 . ?
C122 H122 0.9500 . ?
O13 C13 1.3750(14) . ?
O13 C73 1.4231(15) . ?
O23 C33 1.3739(15) . ?
O23 C143 1.4386(15) . ?
N3 C223 1.4965(14) . ?
N3 C233 1.5006(15) . ?
N3 C243 1.5202(15) . ?
N3 C213 1.5287(15) . ?
C13 C23 1.3859(18) . ?
C13 C63 1.3915(17) . ?
C23 C33 1.3912(18) . ?
C23 H23 0.9500 . ?
C33 C43 1.3953(17) . ?
C43 C53 1.3886(17) . ?
C43 H43 0.9500 . ?
C53 C63 1.3903(16) . ?
C53 C213 1.5017(16) . ?
C63 H63 0.9500 . ?
C73 C83 1.5063(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C83 C133 1.385(2) . ?
C83 C93 1.3928(19) . ?
C93 C103 1.385(2) . ?
C93 H93 0.9500 . ?
C103 C113 1.381(3) . ?
C103 H103 0.9500 . ?
C113 C123 1.375(2) . ?
C113 H113 0.9500 . ?
C123 C133 1.396(2) . ?
C123 H123 0.9500 . ?
C133 H133 0.9500 . ?
C143 C153 1.4959(17) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C153 C203 1.383(2) . ?
C153 C163 1.3846(19) . ?
C163 C173 1.380(2) . ?
C163 H163 0.9500 . ?
C173 C183 1.367(2) . ?
C173 H173 0.9500 . ?
C183 C193 1.385(2) . ?
C183 H183 0.9500 . ?
C193 C203 1.386(2) . ?
C193 H193 0.9500 . ?
C203 H203 0.9500 . ?
C213 H21A 0.9900 . ?
C213 H21B 0.9900 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C243 C253 1.5054(17) . ?
C243 H24A 0.9900 . ?
C243 H24B 0.9900 . ?
C253 C263 1.3865(18) . ?
C253 C303 1.3882(18) . ?
C263 C273 1.385(2) . ?
C263 H263 0.9500 . ?
C273 C283 1.374(2) . ?
C273 H273 0.9500 . ?
C283 C293 1.380(2) . ?
C283 H283 0.9500 . ?
C293 C303 1.386(2) . ?
C293 H293 0.9500 . ?
C303 H303 0.9500 . ?
C14 C24 1.371(3) . ?
C14 C34 1.393(3) . ?
C14 H14 0.9500 . ?
C24 C34 1.350(3) 2_656 ?
C24 H24 0.9500 . ?
C34 C24 1.350(3) 2_656 ?
C34 H34 0.9500 . ?
C15 C25 1.365(3) . ?
C15 C65 1.373(3) . ?
C15 H15 0.9500 . ?
C25 C35 1.372(3) . ?
C25 H25 0.9500 . ?
C35 C45 1.381(3) . ?
C35 H35 0.9500 . ?
C45 C55 1.359(3) . ?
C45 H45 0.9500 . ?
C55 C65 1.358(3) . ?
C55 H55 0.9500 . ?
C65 H65 0.9500 . ?
C16 C66 1.363(7) . ?
C16 C26 1.372(7) . ?
C16 H16 0.9500 . ?
C26 C36 1.380(7) . ?
C26 H26 0.9500 . ?
C36 C46 1.371(8) . ?
C36 H36 0.9500 . ?
C46 C56 1.331(11) . ?
C46 H46 0.9500 . ?
C56 C66 1.396(9) . ?
C56 H56 0.9500 . ?
C66 H66 0.9500 . ?
C17 C67 1.369(6) . ?
C17 C27 1.376(6) . ?
C17 H17 0.9500 . ?
C27 C37 1.377(7) . ?
C27 H27 0.9500 . ?
C37 C47 1.373(8) . ?
C37 H37 0.9500 . ?
C47 C57 1.331(12) . ?
C47 H47 0.9500 . ?
C57 C67 1.391(6) . ?
C57 H57 0.9500 . ?
C67 H67 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
C11 N11 N21 C71 177.0(3) . . . . ?
N21 N11 C11 C61 -177.7(3) . . . . ?
N21 N11 C11 C21 1.8(4) . . . . ?
C61 C11 C21 C31 1.1(6) . . . . ?
N11 C11 C21 C31 -178.4(5) . . . . ?
C11 C21 C31 C41 0.4(10) . . . . ?
C21 C31 C41 C51 -1.5(11) . . . . ?
C21 C31 C41 S1 176.2(5) . . . . ?
O31 S1 C41 C31 -75.0(7) . . . . ?
O21 S1 C41 C31 164.4(6) . . . . ?
O11 S1 C41 C31 44.6(7) . . . . ?
C42 S1 C41 C31 22(8) . . . . ?
O31 S1 C41 C51 102.8(5) . . . . ?
O21 S1 C41 C51 -17.8(6) . . . . ?
O11 S1 C41 C51 -137.6(5) . . . . ?
C42 S1 C41 C51 -160(9) . . . . ?
C31 C41 C51 C61 1.2(10) . . . . ?
S1 C41 C51 C61 -176.7(5) . . . . ?
C21 C11 C61 C51 -1.5(6) . . . . ?
N11 C11 C61 C51 178.1(4) . . . . ?
C41 C51 C61 C11 0.3(9) . . . . ?
N11 N21 C71 C81 -174.3(4) . . . . ?
N11 N21 C71 C121 2.5(7) . . . . ?
C121 C71 C81 C91 -0.8(9) . . . . ?
N21 C71 C81 C91 176.3(6) . . . . ?
C71 C81 C91 C101 -0.2(14) . . . . ?
C102 N31 C101 C91 172(11) . . . . ?
C131 N31 C101 C91 4.7(18) . . . . ?
C141 N31 C101 C91 175.1(10) . . . . ?
C102 N31 C101 C111 -7(8) . . . . ?
C131 N31 C101 C111 -174.5(10) . . . . ?
C141 N31 C101 C111 -4.1(18) . . . . ?
C81 C91 C101 N31 -178.8(11) . . . . ?
C81 C91 C101 C111 0(2) . . . . ?
N31 C101 C111 C121 179.6(10) . . . . ?
C91 C101 C111 C121 0(2) . . . . ?
C101 C111 C121 C71 -1.2(16) . . . . ?
C81 C71 C121 C111 1.4(11) . . . . ?
N21 C71 C121 C111 -175.3(7) . . . . ?
C12 N12 N22 C72 -176.2(6) . . . . ?
N22 N12 C12 C22 11.2(8) . . . . ?
N22 N12 C12 C62 -172.1(6) . . . . ?
C62 C12 C22 C32 1.3(13) . . . . ?
N12 C12 C22 C32 177.9(9) . . . . ?
C12 C22 C32 C42 -1(2) . . . . ?
C22 C32 C42 C52 -1(2) . . . . ?
C22 C32 C42 S1 -171.8(11) . . . . ?
O31 S1 C42 C32 99.0(14) . . . . ?
O21 S1 C42 C32 -24.0(16) . . . . ?
O11 S1 C42 C32 -143.3(14) . . . . ?
C41 S1 C42 C32 15(7) . . . . ?
O31 S1 C42 C52 -72.1(12) . . . . ?
O21 S1 C42 C52 164.9(11) . . . . ?
O11 S1 C42 C52 45.5(13) . . . . ?
C41 S1 C42 C52 -156(9) . . . . ?
C32 C42 C52 C62 1(2) . . . . ?
S1 C42 C52 C62 173.0(11) . . . . ?
C22 C12 C62 C52 -1.0(14) . . . . ?
N12 C12 C62 C52 -177.9(9) . . . . ?
C42 C52 C62 C12 -0.1(19) . . . . ?
N12 N22 C72 C122 -1.4(12) . . . . ?
N12 N22 C72 C82 174.3(10) . . . . ?
C122 C72 C82 C92 0(2) . . . . ?
N22 C72 C82 C92 -175.6(14) . . . . ?
C72 C82 C92 C102 1(3) . . . . ?
C82 C92 C102 N31 -177(2) . . . . ?
C82 C92 C102 C112 -3(4) . . . . ?
C101 N31 C102 C92 166(12) . . . . ?
C131 N31 C102 C92 -179(2) . . . . ?
C141 N31 C102 C92 -11(4) . . . . ?
C101 N31 C102 C112 -8(7) . . . . ?
C131 N31 C102 C112 7(4) . . . . ?
C141 N31 C102 C112 175(2) . . . . ?
C92 C102 C112 C122 3(4) . . . . ?
N31 C102 C112 C122 177.5(18) . . . . ?
C102 C112 C122 C72 -1(3) . . . . ?
C82 C72 C122 C112 -0.4(19) . . . . ?
N22 C72 C122 C112 175.2(12) . . . . ?
C73 O13 C13 C23 179.78(12) . . . . ?
C73 O13 C13 C63 0.24(18) . . . . ?
O13 C13 C23 C33 -178.22(12) . . . . ?
C63 C13 C23 C33 1.3(2) . . . . ?
C143 O23 C33 C23 174.67(12) . . . . ?
C143 O23 C33 C43 -5.52(19) . . . . ?
C13 C23 C33 O23 -179.38(12) . . . . ?
C13 C23 C33 C43 0.8(2) . . . . ?
O23 C33 C43 C53 177.17(12) . . . . ?
C23 C33 C43 C53 -3.0(2) . . . . ?
C33 C43 C53 C63 3.18(19) . . . . ?
C33 C43 C53 C213 179.74(11) . . . . ?
C43 C53 C63 C13 -1.11(18) . . . . ?
C213 C53 C63 C13 -177.70(11) . . . . ?
O13 C13 C63 C53 178.33(11) . . . . ?
C23 C13 C63 C53 -1.19(19) . . . . ?
C13 O13 C73 C83 178.77(11) . . . . ?
O13 C73 C83 C133 7.99(18) . . . . ?
O13 C73 C83 C93 -171.89(12) . . . . ?
C133 C83 C93 C103 0.1(2) . . . . ?
C73 C83 C93 C103 179.99(13) . . . . ?
C83 C93 C103 C113 -0.2(2) . . . . ?
C93 C103 C113 C123 0.3(3) . . . . ?
C103 C113 C123 C133 -0.4(3) . . . . ?
C93 C83 C133 C123 -0.2(2) . . . . ?
C73 C83 C133 C123 179.91(13) . . . . ?
C113 C123 C133 C83 0.4(2) . . . . ?
C33 O23 C143 C153 -168.66(12) . . . . ?
O23 C143 C153 C203 67.44(17) . . . . ?
O23 C143 C153 C163 -118.65(14) . . . . ?
C203 C153 C163 C173 0.3(2) . . . . ?
C143 C153 C163 C173 -173.68(12) . . . . ?
C153 C163 C173 C183 0.3(2) . . . . ?
C163 C173 C183 C193 -0.4(2) . . . . ?
C173 C183 C193 C203 -0.1(2) . . . . ?
C163 C153 C203 C193 -0.8(2) . . . . ?
C143 C153 C203 C193 173.21(13) . . . . ?
C183 C193 C203 C153 0.7(2) . . . . ?
C43 C53 C213 N3 85.22(14) . . . . ?
C63 C53 C213 N3 -98.14(13) . . . . ?
C223 N3 C213 C53 -68.88(12) . . . . ?
C233 N3 C213 C53 172.78(10) . . . . ?
C243 N3 C213 C53 53.44(12) . . . . ?
C223 N3 C243 C253 -65.00(13) . . . . ?
C233 N3 C243 C253 56.39(13) . . . . ?
C213 N3 C243 C253 172.85(10) . . . . ?
N3 C243 C253 C263 -97.80(13) . . . . ?
N3 C243 C253 C303 86.05(14) . . . . ?
C303 C253 C263 C273 -1.6(2) . . . . ?
C243 C253 C263 C273 -177.85(12) . . . . ?
C253 C263 C273 C283 0.4(2) . . . . ?
C263 C273 C283 C293 0.7(2) . . . . ?
C273 C283 C293 C303 -0.5(2) . . . . ?
C283 C293 C303 C253 -0.8(2) . . . . ?
C263 C253 C303 C293 1.8(2) . . . . ?
C243 C253 C303 C293 178.02(13) . . . . ?
C34 C14 C24 C34 0.4(3) . . . 2_656 ?
C24 C14 C34 C24 -0.4(3) . . . 2_656 ?
C65 C15 C25 C35 -0.6(3) . . . . ?
C15 C25 C35 C45 1.0(3) . . . . ?
C25 C35 C45 C55 -0.7(3) . . . . ?
C35 C45 C55 C65 0.0(3) . . . . ?
C45 C55 C65 C15 0.4(3) . . . . ?
C25 C15 C65 C55 -0.1(3) . . . . ?
C66 C16 C26 C36 0.5(3) . . . . ?
C16 C26 C36 C46 -0.1(3) . . . . ?
C26 C36 C46 C56 0.8(6) . . . . ?
C36 C46 C56 C66 -1.8(7) . . . . ?
C26 C16 C66 C56 -1.5(6) . . . . ?
C46 C56 C66 C16 2.2(7) . . . . ?
C67 C17 C27 C37 0.1(3) . . . . ?
C17 C27 C37 C47 0.0(3) . . . . ?
C27 C37 C47 C57 0.4(6) . . . . ?
C37 C47 C57 C67 -0.9(8) . . . . ?
C27 C17 C67 C57 -0.7(6) . . . . ?
C47 C57 C67 C17 1.0(8) . . . . ?
loop_
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1 PubChem 139175786
