#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:06:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242775.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_7242775
loop_
_publ_author_name
'Karnoukhova, Valentina A.'
'Baranov, Vladimir V.'
'Vologzhanina, Anna V.'
'Kravchenko, Angelina N.'
'Fedyanin, Ivan V.'
_publ_section_title
;
 Self-organization of 1,6-dialkyl-3a,6a-diphenylglycolurils in the
 crystalline state
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4312
_journal_page_last               4319
_journal_paper_doi               10.1039/D1CE00434D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C18 H18 N4 O2, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C24 H30 N4 O5'
_chemical_formula_weight         454.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.2147(16)
_cell_angle_beta                 108.5370(16)
_cell_angle_gamma                109.0343(17)
_cell_formula_units_Z            4
_cell_length_a                   10.8013(8)
_cell_length_b                   14.8820(11)
_cell_length_c                   16.5499(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2264.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50823
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         13207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+0.2318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8478
_reflns_number_total             13207
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1ce00434d4.cif
_cod_data_source_block           1a-dioxane
_cod_depositor_comments
'Adding full bibliography for 7242772--7242787.cif.'
_cod_database_code               7242775
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50603(11) 0.23596(8) 0.36646(7) 0.0221(2) Uani 1 1 d . . . . .
O2 O 1.05857(11) 0.26106(8) 0.37238(7) 0.0229(2) Uani 1 1 d . . . . .
N1 N 0.61677(14) 0.19302(9) 0.27656(8) 0.0184(3) Uani 1 1 d . . . . .
H1N H 0.5658(19) 0.2051(13) 0.2306(12) 0.030(5) Uiso 1 1 d . . . . .
N2 N 0.63233(13) 0.13880(9) 0.39450(8) 0.0177(2) Uani 1 1 d . . . . .
N3 N 0.87475(13) 0.17341(9) 0.40701(8) 0.0192(3) Uani 1 1 d . . . . .
N4 N 0.82588(13) 0.17346(9) 0.26680(8) 0.0185(3) Uani 1 1 d . . . . .
H4N H 0.8392(19) 0.1990(13) 0.2251(12) 0.031(5) Uiso 1 1 d . . . . .
C1 C 0.68525(15) 0.12456(10) 0.26546(9) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.57770(15) 0.19327(10) 0.34688(9) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.72313(15) 0.10506(10) 0.36050(9) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.93128(15) 0.20850(10) 0.35030(10) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.58821(15) 0.03376(10) 0.18276(9) 0.0165(3) Uani 1 1 d . . . . .
C6 C 0.44030(16) -0.00148(11) 0.15377(10) 0.0219(3) Uani 1 1 d . . . . .
H6A H 0.400562 0.029948 0.187364 0.026 Uiso 1 1 calc R U . . .
C7 C 0.35038(17) -0.08166(11) 0.07668(11) 0.0253(3) Uani 1 1 d . . . . .
H7A H 0.249575 -0.105349 0.058041 0.030 Uiso 1 1 calc R U . . .
C8 C 0.40664(17) -0.12749(11) 0.02663(10) 0.0244(3) Uani 1 1 d . . . . .
H8A H 0.344854 -0.181464 -0.027192 0.029 Uiso 1 1 calc R U . . .
C9 C 0.55348(18) -0.09421(12) 0.05546(11) 0.0255(3) Uani 1 1 d . . . . .
H9A H 0.592686 -0.126141 0.021824 0.031 Uiso 1 1 calc R U . . .
C10 C 0.64383(17) -0.01439(11) 0.13328(10) 0.0220(3) Uani 1 1 d . . . . .
H10A H 0.744595 0.007539 0.152913 0.026 Uiso 1 1 calc R U . . .
C11 C 0.70076(15) -0.00152(11) 0.35757(9) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.58208(16) -0.06582(11) 0.36552(10) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.512066 -0.043422 0.372470 0.025 Uiso 1 1 calc R U . . .
C13 C 0.56567(18) -0.16290(12) 0.36330(10) 0.0263(3) Uani 1 1 d . . . . .
H13A H 0.485385 -0.206070 0.370152 0.032 Uiso 1 1 calc R U . . .
C14 C 0.66454(19) -0.19719(12) 0.35128(11) 0.0288(4) Uani 1 1 d . . . . .
H14A H 0.653049 -0.263496 0.350294 0.035 Uiso 1 1 calc R U . . .
C15 C 0.78095(18) -0.13429(12) 0.34064(11) 0.0286(4) Uani 1 1 d . . . . .
H15A H 0.848407 -0.157945 0.330922 0.034 Uiso 1 1 calc R U . . .
C16 C 0.79899(17) -0.03724(12) 0.34414(10) 0.0236(3) Uani 1 1 d . . . . .
H16A H 0.879490 0.005638 0.337290 0.028 Uiso 1 1 calc R U . . .
C17 C 0.64143(17) 0.14934(12) 0.48529(10) 0.0237(3) Uani 1 1 d . . . . .
H17A H 0.663830 0.095956 0.504772 0.036 Uiso 1 1 calc R U . . .
H17B H 0.549627 0.144640 0.486840 0.036 Uiso 1 1 calc R U . . .
H17C H 0.716988 0.214554 0.525586 0.036 Uiso 1 1 calc R U . . .
C18 C 0.96658(17) 0.18357(13) 0.49691(10) 0.0269(4) Uani 1 1 d . . . . .
H18A H 0.931419 0.120450 0.509703 0.040 Uiso 1 1 calc R U . . .
H18B H 0.965848 0.237208 0.540464 0.040 Uiso 1 1 calc R U . . .
H18C H 1.064514 0.199920 0.501305 0.040 Uiso 1 1 calc R U . . .
O1A O -0.08871(11) 0.26497(8) 0.14739(7) 0.0216(2) Uani 1 1 d . . . . .
O2A O 0.42686(11) 0.23096(8) 0.13452(7) 0.0233(2) Uani 1 1 d . . . . .
N1A N 0.14927(13) 0.33835(9) 0.24628(8) 0.0188(3) Uani 1 1 d . . . . .
H1NA H 0.1317(18) 0.3162(12) 0.2910(12) 0.027(5) Uiso 1 1 d . . . . .
N2A N 0.09425(13) 0.33493(9) 0.10511(8) 0.0184(3) Uani 1 1 d . . . . .
N3A N 0.32369(13) 0.34158(9) 0.10783(8) 0.0184(3) Uani 1 1 d . . . . .
N4A N 0.34207(14) 0.29758(9) 0.23100(8) 0.0182(3) Uani 1 1 d . . . . .
H4NA H 0.395(2) 0.2842(14) 0.2791(13) 0.042(6) Uiso 1 1 d . . . . .
C1A C 0.28835(15) 0.37506(10) 0.24273(9) 0.0162(3) Uani 1 1 d . . . . .
C2A C 0.04024(16) 0.30786(10) 0.16491(10) 0.0176(3) Uani 1 1 d . . . . .
C3A C 0.24964(15) 0.39035(10) 0.14594(9) 0.0166(3) Uani 1 1 d . . . . .
C4A C 0.36949(15) 0.28476(10) 0.15618(10) 0.0182(3) Uani 1 1 d . . . . .
C5A C 0.39625(15) 0.46622(10) 0.32318(9) 0.0171(3) Uani 1 1 d . . . . .
C6A C 0.35144(17) 0.52455(11) 0.37226(10) 0.0225(3) Uani 1 1 d . . . . .
H6AA H 0.252239 0.509475 0.353821 0.027 Uiso 1 1 calc R U . . .
C7A C 0.45034(18) 0.60486(12) 0.44818(11) 0.0267(3) Uani 1 1 d . . . . .
H7AA H 0.418515 0.644188 0.481516 0.032 Uiso 1 1 calc R U . . .
C8A C 0.59480(18) 0.62767(11) 0.47531(10) 0.0263(3) Uani 1 1 d . . . . .
H8AA H 0.662213 0.681887 0.527840 0.032 Uiso 1 1 calc R U . . .
C9A C 0.64110(17) 0.57138(11) 0.42581(11) 0.0259(3) Uani 1 1 d . . . . .
H9AA H 0.740579 0.587843 0.443683 0.031 Uiso 1 1 calc R U . . .
C10A C 0.54255(16) 0.49093(11) 0.35009(10) 0.0220(3) Uani 1 1 d . . . . .
H10B H 0.574898 0.452441 0.316387 0.026 Uiso 1 1 calc R U . . .
C11A C 0.29292(16) 0.49853(11) 0.14645(9) 0.0193(3) Uani 1 1 d . . . . .
C12A C 0.20491(18) 0.54696(11) 0.15403(10) 0.0244(3) Uani 1 1 d . . . . .
H12B H 0.116909 0.511842 0.157589 0.029 Uiso 1 1 calc R U . . .
C13A C 0.2446(2) 0.64617(12) 0.15645(11) 0.0308(4) Uani 1 1 d . . . . .
H13B H 0.183946 0.678770 0.161851 0.037 Uiso 1 1 calc R U . . .
C14A C 0.3721(2) 0.69784(12) 0.15105(11) 0.0346(4) Uani 1 1 d . . . . .
H14B H 0.399009 0.765707 0.152280 0.041 Uiso 1 1 calc R U . . .
C15A C 0.4599(2) 0.65021(12) 0.14386(11) 0.0339(4) Uani 1 1 d . . . . .
H15B H 0.547411 0.685471 0.139761 0.041 Uiso 1 1 calc R U . . .
C16A C 0.42209(18) 0.55137(11) 0.14254(11) 0.0263(3) Uani 1 1 d . . . . .
H16B H 0.484543 0.519754 0.138958 0.032 Uiso 1 1 calc R U . . .
C17A C 0.00318(17) 0.32054(11) 0.01366(10) 0.0229(3) Uani 1 1 d . . . . .
H17D H 0.045979 0.377982 -0.004698 0.034 Uiso 1 1 calc R U . . .
H17E H -0.091522 0.314595 0.010307 0.034 Uiso 1 1 calc R U . . .
H17F H -0.006420 0.259334 -0.026391 0.034 Uiso 1 1 calc R U . . .
C18A C 0.3049(2) 0.32247(12) 0.01464(10) 0.0287(4) Uani 1 1 d . . . . .
H18D H 0.290945 0.377650 -0.005941 0.043 Uiso 1 1 calc R U . . .
H18E H 0.220944 0.259733 -0.022222 0.043 Uiso 1 1 calc R U . . .
H18F H 0.390176 0.317147 0.009198 0.043 Uiso 1 1 calc R U . . .
O1S O 0.70900(14) 0.47772(9) 0.21095(9) 0.0401(3) Uani 1 1 d . . . . .
O2S O 0.89860(15) 0.57137(10) 0.13775(9) 0.0445(3) Uani 1 1 d . . . . .
C1S C 0.6843(3) 0.4437(2) 0.1130(2) 0.0298(8) Uani 0.560(3) 1 d . . P A 1
H1SA H 0.629754 0.476782 0.079155 0.036 Uiso 0.560(3) 1 calc R U P A 1
H1SB H 0.626855 0.370477 0.087319 0.036 Uiso 0.560(3) 1 calc R U P A 1
C2S C 0.8259(5) 0.4693(6) 0.1032(5) 0.0296(11) Uani 0.560(3) 1 d . . P A 1
H2SA H 0.881539 0.436498 0.136654 0.036 Uiso 0.560(3) 1 calc R U P A 1
H2SB H 0.809134 0.446233 0.039269 0.036 Uiso 0.560(3) 1 calc R U P A 1
C3S C 0.9349(4) 0.6056(2) 0.2317(2) 0.0357(9) Uani 0.560(3) 1 d . . P A 1
H3SA H 0.993260 0.678764 0.256258 0.043 Uiso 0.560(3) 1 calc R U P A 1
H3SB H 0.990462 0.571855 0.263514 0.043 Uiso 0.560(3) 1 calc R U P A 1
C4S C 0.7943(12) 0.5803(9) 0.2433(8) 0.0384(19) Uani 0.560(3) 1 d . . P A 1
H4SA H 0.815310 0.605439 0.307795 0.046 Uiso 0.560(3) 1 calc R U P A 1
H4SB H 0.740656 0.614901 0.211194 0.046 Uiso 0.560(3) 1 calc R U P A 1
C1S' C 0.7581(5) 0.4210(3) 0.1646(3) 0.0380(12) Uani 0.440(3) 1 d . . P A 2
H1SC H 0.687952 0.350243 0.137469 0.046 Uiso 0.440(3) 1 calc R U P A 2
H1SD H 0.850556 0.424020 0.204768 0.046 Uiso 0.440(3) 1 calc R U P A 2
C2S' C 0.7753(8) 0.4667(8) 0.0947(7) 0.0394(18) Uani 0.440(3) 1 d . . P A 2
H2SC H 0.685437 0.471750 0.060727 0.047 Uiso 0.440(3) 1 calc R U P A 2
H2SD H 0.795789 0.423956 0.052167 0.047 Uiso 0.440(3) 1 calc R U P A 2
C3S' C 0.8372(5) 0.6243(3) 0.1912(3) 0.0396(12) Uani 0.440(3) 1 d . . P A 2
H3SC H 0.902636 0.696120 0.219377 0.048 Uiso 0.440(3) 1 calc R U P A 2
H3SD H 0.743770 0.619229 0.150358 0.048 Uiso 0.440(3) 1 calc R U P A 2
C4S' C 0.8186(18) 0.5809(12) 0.2592(11) 0.057(4) Uani 0.440(3) 1 d . . P A 2
H4SC H 0.786173 0.618967 0.297112 0.068 Uiso 0.440(3) 1 calc R U P A 2
H4SD H 0.909628 0.580645 0.298001 0.068 Uiso 0.440(3) 1 calc R U P A 2
O3S O -0.00114(14) 0.55554(9) 0.43883(10) 0.0452(4) Uani 1 1 d . . . . .
O4S O 0.97229(12) 0.90112(8) 1.00389(8) 0.0281(3) Uani 1 1 d . . . . .
C5S C -0.0805(2) 0.44921(14) 0.40980(15) 0.0494(6) Uani 1 1 d . . . . .
H5SA H -0.021662 0.415501 0.394834 0.059 Uiso 1 1 calc R U . . .
H5SB H -0.167900 0.429248 0.354965 0.059 Uiso 1 1 calc R U . . .
C6S C 0.1212(2) 0.58316(14) 0.51888(15) 0.0478(5) Uani 1 1 d . . . . .
H6SA H 0.175537 0.656743 0.540276 0.057 Uiso 1 1 calc R U . . .
H6SB H 0.184177 0.552151 0.506279 0.057 Uiso 1 1 calc R U . . .
C7S C 1.01103(19) 0.93340(12) 0.93581(11) 0.0277(4) Uani 1 1 d . . . . .
H7SA H 0.923290 0.917495 0.882531 0.033 Uiso 1 1 calc R U . . .
H7SB H 1.064626 0.896873 0.917557 0.033 Uiso 1 1 calc R U . . .
C8S C 0.89848(17) 0.95624(12) 1.03140(11) 0.0259(3) Uani 1 1 d . . . . .
H8SA H 0.873708 0.935737 1.079927 0.031 Uiso 1 1 calc R U . . .
H8SB H 0.808293 0.940794 0.980176 0.031 Uiso 1 1 calc R U . . .
O5S O 0.29289(13) 0.98571(9) 0.37116(8) 0.0350(3) Uani 1 1 d . . . . .
O6S O 0.03825(13) 0.97561(10) 0.24413(8) 0.0359(3) Uani 1 1 d . . . . .
C9S C 0.23294(19) 1.05564(13) 0.38883(12) 0.0331(4) Uani 1 1 d . . . . .
H9SA H 0.310558 1.120964 0.429709 0.040 Uiso 1 1 calc R U . . .
H9SB H 0.168481 1.031347 0.418786 0.040 Uiso 1 1 calc R U . . .
C10S C 0.15119(19) 1.06857(13) 0.30367(12) 0.0338(4) Uani 1 1 d . . . . .
H10C H 0.110974 1.117603 0.316958 0.041 Uiso 1 1 calc R U . . .
H10D H 0.216380 1.095013 0.274753 0.041 Uiso 1 1 calc R U . . .
C11S C 0.0980(2) 0.90664(14) 0.22509(12) 0.0347(4) Uani 1 1 d . . . . .
H11A H 0.161294 0.931696 0.194636 0.042 Uiso 1 1 calc R U . . .
H11B H 0.020260 0.841431 0.184061 0.042 Uiso 1 1 calc R U . . .
C12S C 0.18215(19) 0.89264(13) 0.30964(12) 0.0339(4) Uani 1 1 d . . . . .
H12C H 0.117387 0.863047 0.337815 0.041 Uiso 1 1 calc R U . . .
H12D H 0.224820 0.845686 0.295040 0.041 Uiso 1 1 calc R U . . .
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'
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
C2 N1 C1 112.51(12) . . ?
C2 N1 H1N 118.3(12) . . ?
C1 N1 H1N 121.4(12) . . ?
C2 N2 C3 112.15(11) . . ?
C2 N2 C17 120.23(12) . . ?
C3 N2 C17 123.57(12) . . ?
C4 N3 C18 120.94(12) . . ?
C4 N3 C3 112.54(12) . . ?
C18 N3 C3 124.64(12) . . ?
C4 N4 C1 112.69(12) . . ?
C4 N4 H4N 120.5(12) . . ?
C1 N4 H4N 122.4(12) . . ?
N4 C1 N1 112.83(11) . . ?
N4 C1 C5 112.44(11) . . ?
N1 C1 C5 111.15(12) . . ?
N4 C1 C3 101.80(11) . . ?
N1 C1 C3 100.96(11) . . ?
C5 C1 C3 116.94(11) . . ?
O1 C2 N1 126.45(14) . . ?
O1 C2 N2 124.46(13) . . ?
N1 C2 N2 109.08(12) . . ?
N2 C3 N3 112.96(11) . . ?
N2 C3 C11 113.18(11) . . ?
N3 C3 C11 111.43(12) . . ?
N2 C3 C1 102.06(11) . . ?
N3 C3 C1 100.87(11) . . ?
C11 C3 C1 115.47(11) . . ?
O2 C4 N4 126.55(13) . . ?
O2 C4 N3 124.55(13) . . ?
N4 C4 N3 108.87(12) . . ?
C10 C5 C6 118.54(13) . . ?
C10 C5 C1 121.34(13) . . ?
C6 C5 C1 120.11(13) . . ?
C7 C6 C5 120.83(14) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 120.23(15) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C9 C8 C7 119.51(14) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.31(15) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 120.56(14) . . ?
C9 C10 H10A 119.7 . . ?
C5 C10 H10A 119.7 . . ?
C12 C11 C16 118.86(14) . . ?
C12 C11 C3 121.61(13) . . ?
C16 C11 C3 119.51(13) . . ?
C11 C12 C13 120.04(14) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.68(15) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.52(15) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C16 C15 C14 120.06(15) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C11 120.80(15) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2A N1A C1A 112.81(12) . . ?
C2A N1A H1NA 119.2(11) . . ?
C1A N1A H1NA 124.5(11) . . ?
C2A N2A C17A 122.25(12) . . ?
C2A N2A C3A 112.72(11) . . ?
C17A N2A C3A 124.59(12) . . ?
C4A N3A C3A 112.18(11) . . ?
C4A N3A C18A 120.35(12) . . ?
C3A N3A C18A 123.58(12) . . ?
C4A N4A C1A 112.75(12) . . ?
C4A N4A H4NA 118.1(12) . . ?
C1A N4A H4NA 121.9(12) . . ?
N1A C1A N4A 113.00(11) . . ?
N1A C1A C5A 111.68(11) . . ?
N4A C1A C5A 111.66(12) . . ?
N1A C1A C3A 101.67(11) . . ?
N4A C1A C3A 100.97(11) . . ?
C5A C1A C3A 117.17(11) . . ?
O1A C2A N1A 126.19(13) . . ?
O1A C2A N2A 124.69(13) . . ?
N1A C2A N2A 109.08(12) . . ?
N3A C3A N2A 113.49(11) . . ?
N3A C3A C11A 112.30(12) . . ?
N2A C3A C11A 111.45(12) . . ?
N3A C3A C1A 102.33(11) . . ?
N2A C3A C1A 101.29(11) . . ?
C11A C3A C1A 115.28(11) . . ?
O2A C4A N4A 126.12(14) . . ?
O2A C4A N3A 124.66(13) . . ?
N4A C4A N3A 109.22(12) . . ?
C6A C5A C10A 118.88(14) . . ?
C6A C5A C1A 120.91(13) . . ?
C10A C5A C1A 120.19(13) . . ?
C5A C6A C7A 120.56(15) . . ?
C5A C6A H6AA 119.7 . . ?
C7A C6A H6AA 119.7 . . ?
C8A C7A C6A 120.17(15) . . ?
C8A C7A H7AA 119.9 . . ?
C6A C7A H7AA 119.9 . . ?
C7A C8A C9A 119.83(15) . . ?
C7A C8A H8AA 120.1 . . ?
C9A C8A H8AA 120.1 . . ?
C8A C9A C10A 120.13(15) . . ?
C8A C9A H9AA 119.9 . . ?
C10A C9A H9AA 119.9 . . ?
C9A C10A C5A 120.40(14) . . ?
C9A C10A H10B 119.8 . . ?
C5A C10A H10B 119.8 . . ?
C16A C11A C12A 119.04(14) . . ?
C16A C11A C3A 121.02(14) . . ?
C12A C11A C3A 119.90(14) . . ?
C13A C12A C11A 120.43(16) . . ?
C13A C12A H12B 119.8 . . ?
C11A C12A H12B 119.8 . . ?
C14A C13A C12A 120.27(16) . . ?
C14A C13A H13B 119.9 . . ?
C12A C13A H13B 119.9 . . ?
C15A C14A C13A 119.49(15) . . ?
C15A C14A H14B 120.3 . . ?
C13A C14A H14B 120.3 . . ?
C14A C15A C16A 120.71(17) . . ?
C14A C15A H15B 119.6 . . ?
C16A C15A H15B 119.6 . . ?
C15A C16A C11A 120.05(16) . . ?
C15A C16A H16B 120.0 . . ?
C11A C16A H16B 120.0 . . ?
N2A C17A H17D 109.5 . . ?
N2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N3A C18A H18D 109.5 . . ?
N3A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N3A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C1S' O1S C4S' 111.3(6) . . ?
C4S O1S C1S 106.3(5) . . ?
C2S O2S C3S 111.5(4) . . ?
C3S' O2S C2S' 99.9(4) . . ?
O1S C1S C2S 110.7(4) . . ?
O1S C1S H1SA 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
O2S C2S C1S 106.7(5) . . ?
O2S C2S H2SA 110.4 . . ?
C1S C2S H2SA 110.4 . . ?
O2S C2S H2SB 110.4 . . ?
C1S C2S H2SB 110.4 . . ?
H2SA C2S H2SB 108.6 . . ?
O2S C3S C4S 106.7(5) . . ?
O2S C3S H3SA 110.4 . . ?
C4S C3S H3SA 110.4 . . ?
O2S C3S H3SB 110.4 . . ?
C4S C3S H3SB 110.4 . . ?
H3SA C3S H3SB 108.6 . . ?
O1S C4S C3S 112.6(7) . . ?
O1S C4S H4SA 109.1 . . ?
C3S C4S H4SA 109.1 . . ?
O1S C4S H4SB 109.1 . . ?
C3S C4S H4SB 109.1 . . ?
H4SA C4S H4SB 107.8 . . ?
O1S C1S' C2S' 104.4(5) . . ?
O1S C1S' H1SC 110.9 . . ?
C2S' C1S' H1SC 110.9 . . ?
O1S C1S' H1SD 110.9 . . ?
C2S' C1S' H1SD 110.9 . . ?
H1SC C1S' H1SD 108.9 . . ?
C1S' C2S' O2S 110.0(7) . . ?
C1S' C2S' H2SC 109.7 . . ?
O2S C2S' H2SC 109.7 . . ?
C1S' C2S' H2SD 109.7 . . ?
O2S C2S' H2SD 109.7 . . ?
H2SC C2S' H2SD 108.2 . . ?
C4S' C3S' O2S 110.8(7) . . ?
C4S' C3S' H3SC 109.5 . . ?
O2S C3S' H3SC 109.5 . . ?
C4S' C3S' H3SD 109.5 . . ?
O2S C3S' H3SD 109.5 . . ?
H3SC C3S' H3SD 108.1 . . ?
C3S' C4S' O1S 105.6(11) . . ?
C3S' C4S' H4SC 110.6 . . ?
O1S C4S' H4SC 110.6 . . ?
C3S' C4S' H4SD 110.6 . . ?
O1S C4S' H4SD 110.6 . . ?
H4SC C4S' H4SD 108.7 . . ?
C6S O3S C5S 108.75(15) . . ?
C7S O4S C8S 108.91(12) . . ?
O3S C5S C6S 110.74(17) . 2_566 ?
O3S C5S H5SA 109.5 . . ?
C6S C5S H5SA 109.5 2_566 . ?
O3S C5S H5SB 109.5 . . ?
C6S C5S H5SB 109.5 2_566 . ?
H5SA C5S H5SB 108.1 . . ?
O3S C6S C5S 111.35(17) . 2_566 ?
O3S C6S H6SA 109.4 . . ?
C5S C6S H6SA 109.4 2_566 . ?
O3S C6S H6SB 109.4 . . ?
C5S C6S H6SB 109.4 2_566 . ?
H6SA C6S H6SB 108.0 . . ?
O4S C7S C8S 111.08(13) . 2_777 ?
O4S C7S H7SA 109.4 . . ?
C8S C7S H7SA 109.4 2_777 . ?
O4S C7S H7SB 109.4 . . ?
C8S C7S H7SB 109.4 2_777 . ?
H7SA C7S H7SB 108.0 . . ?
O4S C8S C7S 110.93(13) . 2_777 ?
O4S C8S H8SA 109.5 . . ?
C7S C8S H8SA 109.5 2_777 . ?
O4S C8S H8SB 109.5 . . ?
C7S C8S H8SB 109.5 2_777 . ?
H8SA C8S H8SB 108.0 . . ?
C12S O5S C9S 109.82(13) . . ?
C11S O6S C10S 108.75(13) . . ?
O5S C9S C10S 110.42(14) . . ?
O5S C9S H9SA 109.6 . . ?
C10S C9S H9SA 109.6 . . ?
O5S C9S H9SB 109.6 . . ?
C10S C9S H9SB 109.6 . . ?
H9SA C9S H9SB 108.1 . . ?
O6S C10S C9S 110.51(14) . . ?
O6S C10S H10C 109.5 . . ?
C9S C10S H10C 109.5 . . ?
O6S C10S H10D 109.5 . . ?
C9S C10S H10D 109.5 . . ?
H10C C10S H10D 108.1 . . ?
O6S C11S C12S 110.77(14) . . ?
O6S C11S H11A 109.5 . . ?
C12S C11S H11A 109.5 . . ?
O6S C11S H11B 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 108.1 . . ?
O5S C12S C11S 110.90(15) . . ?
O5S C12S H12C 109.5 . . ?
C11S C12S H12C 109.5 . . ?
O5S C12S H12D 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12C C12S H12D 108.0 . . ?
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
O1 C2 1.2310(17) . ?
O2 C4 1.2302(17) . ?
N1 C2 1.3580(18) . ?
N1 C1 1.4597(18) . ?
N1 H1N 0.873(19) . ?
N2 C2 1.3672(18) . ?
N2 C3 1.4501(18) . ?
N2 C17 1.4506(18) . ?
N3 C4 1.3626(18) . ?
N3 C18 1.4507(19) . ?
N3 C3 1.4640(18) . ?
N4 C4 1.3544(19) . ?
N4 C1 1.4453(18) . ?
N4 H4N 0.873(18) . ?
C1 C5 1.5185(19) . ?
C1 C3 1.5988(19) . ?
C3 C11 1.514(2) . ?
C5 C10 1.389(2) . ?
C5 C6 1.391(2) . ?
C6 C7 1.382(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.389(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1A C2A 1.2366(17) . ?
O2A C4A 1.2314(17) . ?
N1A C2A 1.3538(18) . ?
N1A C1A 1.4460(18) . ?
N1A H1NA 0.909(18) . ?
N2A C2A 1.3554(18) . ?
N2A C17A 1.4508(18) . ?
N2A C3A 1.4602(18) . ?
N3A C4A 1.3642(18) . ?
N3A C3A 1.4497(18) . ?
N3A C18A 1.4521(18) . ?
N4A C4A 1.3579(18) . ?
N4A C1A 1.4603(18) . ?
N4A H4NA 0.92(2) . ?
C1A C5A 1.521(2) . ?
C1A C3A 1.5994(19) . ?
C3A C11A 1.521(2) . ?
C5A C6A 1.386(2) . ?
C5A C10A 1.395(2) . ?
C6A C7A 1.389(2) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.381(2) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.383(2) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.388(2) . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.9500 . ?
C11A C16A 1.389(2) . ?
C11A C12A 1.389(2) . ?
C12A C13A 1.386(2) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.381(3) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.377(3) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.386(2) . ?
C15A H15B 0.9500 . ?
C16A H16B 0.9500 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
O1S C1S' 1.379(4) . ?
O1S C4S 1.394(13) . ?
O1S C4S' 1.475(17) . ?
O1S C1S 1.517(3) . ?
O2S C2S 1.371(8) . ?
O2S C3S 1.425(3) . ?
O2S C3S' 1.520(5) . ?
O2S C2S' 1.536(10) . ?
C1S C2S 1.520(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.524(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C1S' C2S' 1.473(11) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S' C4S' 1.428(17) . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C4S' H4SC 0.9900 . ?
C4S' H4SD 0.9900 . ?
O3S C6S 1.418(2) . ?
O3S C5S 1.433(2) . ?
O4S C7S 1.4268(19) . ?
O4S C8S 1.4285(18) . ?
C5S C6S 1.487(3) 2_566 ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.499(2) 2_777 ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O5S C12S 1.425(2) . ?
O5S C9S 1.428(2) . ?
O6S C11S 1.420(2) . ?
O6S C10S 1.423(2) . ?
C9S C10S 1.490(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S C12S 1.499(3) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O2A 0.873(19) 2.001(19) 2.8659(17) 170.9(17) .
N4A H4NA O1 0.92(2) 1.96(2) 2.8753(16) 170.2(17) .
N4 H4N O1A 0.873(18) 1.952(19) 2.8117(16) 168.0(17) 1_655
N1A H1NA O2 0.909(18) 1.938(18) 2.8381(16) 169.8(16) 1_455
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
C4 N4 C1 N1 90.74(15) . . . . ?
C4 N4 C1 C5 -142.58(12) . . . . ?
C4 N4 C1 C3 -16.64(15) . . . . ?
C2 N1 C1 N4 -123.88(13) . . . . ?
C2 N1 C1 C5 108.75(13) . . . . ?
C2 N1 C1 C3 -15.98(15) . . . . ?
C1 N1 C2 O1 -172.42(14) . . . . ?
C1 N1 C2 N2 8.30(16) . . . . ?
C3 N2 C2 O1 -174.65(13) . . . . ?
C17 N2 C2 O1 -16.5(2) . . . . ?
C3 N2 C2 N1 4.66(16) . . . . ?
C17 N2 C2 N1 162.81(13) . . . . ?
C2 N2 C3 N3 93.53(14) . . . . ?
C17 N2 C3 N3 -63.77(17) . . . . ?
C2 N2 C3 C11 -138.67(13) . . . . ?
C17 N2 C3 C11 64.03(17) . . . . ?
C2 N2 C3 C1 -13.93(14) . . . . ?
C17 N2 C3 C1 -171.23(12) . . . . ?
C4 N3 C3 N2 -121.29(13) . . . . ?
C18 N3 C3 N2 74.30(17) . . . . ?
C4 N3 C3 C11 110.00(13) . . . . ?
C18 N3 C3 C11 -54.42(18) . . . . ?
C4 N3 C3 C1 -13.08(14) . . . . ?
C18 N3 C3 C1 -177.50(13) . . . . ?
N4 C1 C3 N2 133.36(11) . . . . ?
N1 C1 C3 N2 17.00(13) . . . . ?
C5 C1 C3 N2 -103.72(13) . . . . ?
N4 C1 C3 N3 16.80(13) . . . . ?
N1 C1 C3 N3 -99.57(11) . . . . ?
C5 C1 C3 N3 139.72(12) . . . . ?
N4 C1 C3 C11 -103.44(13) . . . . ?
N1 C1 C3 C11 140.19(12) . . . . ?
C5 C1 C3 C11 19.48(17) . . . . ?
C1 N4 C4 O2 -172.65(14) . . . . ?
C1 N4 C4 N3 9.29(16) . . . . ?
C18 N3 C4 O2 -9.4(2) . . . . ?
C3 N3 C4 O2 -174.50(13) . . . . ?
C18 N3 C4 N4 168.67(13) . . . . ?
C3 N3 C4 N4 3.60(16) . . . . ?
N4 C1 C5 C10 20.64(19) . . . . ?
N1 C1 C5 C10 148.22(13) . . . . ?
C3 C1 C5 C10 -96.61(16) . . . . ?
N4 C1 C5 C6 -157.79(13) . . . . ?
N1 C1 C5 C6 -30.22(18) . . . . ?
C3 C1 C5 C6 84.96(16) . . . . ?
C10 C5 C6 C7 -1.0(2) . . . . ?
C1 C5 C6 C7 177.50(14) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C6 C7 C8 C9 1.7(2) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C9 C10 C5 -0.6(2) . . . . ?
C6 C5 C10 C9 1.6(2) . . . . ?
C1 C5 C10 C9 -176.84(14) . . . . ?
N2 C3 C11 C12 14.81(19) . . . . ?
N3 C3 C11 C12 143.40(14) . . . . ?
C1 C3 C11 C12 -102.30(15) . . . . ?
N2 C3 C11 C16 -167.00(13) . . . . ?
N3 C3 C11 C16 -38.40(18) . . . . ?
C1 C3 C11 C16 75.90(17) . . . . ?
C16 C11 C12 C13 2.3(2) . . . . ?
C3 C11 C12 C13 -179.44(13) . . . . ?
C11 C12 C13 C14 -1.4(2) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 1.5(2) . . . . ?
C14 C15 C16 C11 -0.5(2) . . . . ?
C12 C11 C16 C15 -1.4(2) . . . . ?
C3 C11 C16 C15 -179.62(14) . . . . ?
C2A N1A C1A N4A -92.45(14) . . . . ?
C2A N1A C1A C5A 140.66(12) . . . . ?
C2A N1A C1A C3A 14.94(15) . . . . ?
C4A N4A C1A N1A 121.56(13) . . . . ?
C4A N4A C1A C5A -111.54(13) . . . . ?
C4A N4A C1A C3A 13.73(15) . . . . ?
C1A N1A C2A O1A 172.87(13) . . . . ?
C1A N1A C2A N2A -9.23(16) . . . . ?
C17A N2A C2A O1A 3.4(2) . . . . ?
C3A N2A C2A O1A 176.12(13) . . . . ?
C17A N2A C2A N1A -174.49(12) . . . . ?
C3A N2A C2A N1A -1.82(16) . . . . ?
C4A N3A C3A N2A -95.25(14) . . . . ?
C18A N3A C3A N2A 62.49(17) . . . . ?
C4A N3A C3A C11A 137.22(13) . . . . ?
C18A N3A C3A C11A -65.04(18) . . . . ?
C4A N3A C3A C1A 13.02(15) . . . . ?
C18A N3A C3A C1A 170.76(13) . . . . ?
C2A N2A C3A N3A 119.37(13) . . . . ?
C17A N2A C3A N3A -68.16(17) . . . . ?
C2A N2A C3A C11A -112.65(13) . . . . ?
C17A N2A C3A C11A 59.82(17) . . . . ?
C2A N2A C3A C1A 10.46(14) . . . . ?
C17A N2A C3A C1A -177.07(12) . . . . ?
N1A C1A C3A N3A -131.71(11) . . . . ?
N4A C1A C3A N3A -15.19(13) . . . . ?
C5A C1A C3A N3A 106.28(13) . . . . ?
N1A C1A C3A N2A -14.34(13) . . . . ?
N4A C1A C3A N2A 102.17(11) . . . . ?
C5A C1A C3A N2A -136.36(12) . . . . ?
N1A C1A C3A C11A 106.10(13) . . . . ?
N4A C1A C3A C11A -137.38(12) . . . . ?
C5A C1A C3A C11A -15.91(18) . . . . ?
C1A N4A C4A O2A 173.29(14) . . . . ?
C1A N4A C4A N3A -6.50(16) . . . . ?
C3A N3A C4A O2A 175.11(13) . . . . ?
C18A N3A C4A O2A 16.6(2) . . . . ?
C3A N3A C4A N4A -5.09(16) . . . . ?
C18A N3A C4A N4A -163.64(13) . . . . ?
N1A C1A C5A C6A -21.53(19) . . . . ?
N4A C1A C5A C6A -149.14(13) . . . . ?
C3A C1A C5A C6A 95.14(16) . . . . ?
N1A C1A C5A C10A 156.83(13) . . . . ?
N4A C1A C5A C10A 29.22(18) . . . . ?
C3A C1A C5A C10A -86.50(16) . . . . ?
C10A C5A C6A C7A -1.5(2) . . . . ?
C1A C5A C6A C7A 176.91(14) . . . . ?
C5A C6A C7A C8A 0.3(2) . . . . ?
C6A C7A C8A C9A 1.1(2) . . . . ?
C7A C8A C9A C10A -1.3(2) . . . . ?
C8A C9A C10A C5A 0.1(2) . . . . ?
C6A C5A C10A C9A 1.3(2) . . . . ?
C1A C5A C10A C9A -177.12(13) . . . . ?
N3A C3A C11A C16A -21.94(19) . . . . ?
N2A C3A C11A C16A -150.55(13) . . . . ?
C1A C3A C11A C16A 94.73(16) . . . . ?
N3A C3A C11A C12A 160.31(13) . . . . ?
N2A C3A C11A C12A 31.70(18) . . . . ?
C1A C3A C11A C12A -83.02(17) . . . . ?
C16A C11A C12A C13A 0.9(2) . . . . ?
C3A C11A C12A C13A 178.65(14) . . . . ?
C11A C12A C13A C14A 0.2(2) . . . . ?
C12A C13A C14A C15A -0.4(2) . . . . ?
C13A C14A C15A C16A -0.4(3) . . . . ?
C14A C15A C16A C11A 1.5(3) . . . . ?
C12A C11A C16A C15A -1.7(2) . . . . ?
C3A C11A C16A C15A -179.45(14) . . . . ?
C4S O1S C1S C2S 57.1(6) . . . . ?
C3S O2S C2S C1S 65.1(5) . . . . ?
O1S C1S C2S O2S -60.7(5) . . . . ?
C2S O2S C3S C4S -64.1(6) . . . . ?
C1S O1S C4S C3S -57.3(9) . . . . ?
O2S C3S C4S O1S 61.0(10) . . . . ?
C4S' O1S C1S' C2S' -66.3(9) . . . . ?
O1S C1S' C2S' O2S 68.2(5) . . . . ?
C3S' O2S C2S' C1S' -64.7(5) . . . . ?
C2S' O2S C3S' C4S' 64.1(9) . . . . ?
O2S C3S' C4S' O1S -64.9(11) . . . . ?
C1S' O1S C4S' C3S' 66.0(11) . . . . ?
C6S O3S C5S C6S 57.3(2) . . . 2_566 ?
C5S O3S C6S C5S -57.7(2) . . . 2_566 ?
C8S O4S C7S C8S 57.54(18) . . . 2_777 ?
C7S O4S C8S C7S -57.45(18) . . . 2_777 ?
C12S O5S C9S C10S -57.02(19) . . . . ?
C11S O6S C10S C9S -59.84(18) . . . . ?
O5S C9S C10S O6S 59.68(19) . . . . ?
C10S O6S C11S C12S 58.69(18) . . . . ?
C9S O5S C12S C11S 56.02(19) . . . . ?
O6S C11S C12S O5S -57.7(2) . . . . ?
