#------------------------------------------------------------------------------
#$Date: 2022-06-09 01:00:10 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130208.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_7130208
loop_
_publ_author_name
'Dalcanale, Enrico'
'Rozzi, Andrea'
'Pedrini, Alessandro'
'Pinalli, Roberta'
'Massera, Chiara'
'Elmi, Ivan'
'Zampolli, Stefano'
_publ_section_title
;
 Tuning the conformational flexibility of quinoxaline cavitands for
 complexation at the gas-solid interface
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02710K
_journal_year                    2022
_chemical_formula_moiety         '(C86 H80 N8 O12), 2(C7 H8)'
_chemical_formula_sum            'C100 H96 N8 O12'
_chemical_formula_weight         1601.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.655(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4000(9)
_cell_length_b                   19.8102(10)
_cell_length_c                   25.4310(10)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.730
_cell_measurement_theta_min      2.735
_cell_volume                     8353.1(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX-III (2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            243643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.630
_diffrn_reflns_theta_min         3.476
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.639
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.064
_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     1206
_refine_ls_number_reflns         17076
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1397P)²+5.7476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14199
_reflns_number_total             17076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02710k2.cif
_cod_data_source_block           toluene@MeQxCleft
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130208
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1S C 0.8853(4) 0.3133(4) 0.0938(3) 0.065(2) Uani 0.5 1 d G . P A 2
C2S C 0.8037(4) 0.3244(4) 0.06756(15) 0.079(3) Uani 0.5 1 d DG . P A 2
H2S H 0.784525 0.326657 0.029262 0.095 Uiso 0.5 1 calc R U P A 2
C3S C 0.7509(2) 0.3322(3) 0.0986(3) 0.075(3) Uani 0.5 1 d G . P A 2
H3S H 0.696311 0.339641 0.081044 0.090 Uiso 0.5 1 calc R U P A 2
C4S C 0.7796(4) 0.3289(3) 0.1558(3) 0.067(2) Uani 0.5 1 d G . P A 2
H4S H 0.744190 0.334099 0.176590 0.080 Uiso 0.5 1 calc R U P A 2
C5S C 0.8611(5) 0.3178(4) 0.18205(16) 0.085(4) Uani 0.5 1 d G . P A 2
H5S H 0.880284 0.315572 0.220356 0.102 Uiso 0.5 1 calc R U P A 2
C6S C 0.9139(3) 0.3100(4) 0.1510(3) 0.071(3) Uani 0.5 1 d G . P A 2
H6S H 0.968500 0.302589 0.168575 0.085 Uiso 0.5 1 calc R U P A 2
C7S C 0.9377(5) 0.3043(6) 0.0579(5) 0.114(3) Uani 0.5 1 d D . P A 2
H7S1 H 0.920674 0.265038 0.035152 0.171 Uiso 0.5 1 calc R U P A 2
H7S2 H 0.992590 0.298607 0.080370 0.171 Uiso 0.5 1 calc R U P A 2
H7S3 H 0.933650 0.343328 0.034827 0.171 Uiso 0.5 1 calc R U P A 2
C1V C 0.8544(7) 0.3239(4) 0.0779(3) 0.077(3) Uani 0.5 1 d G U P B 1
C2V C 0.9159(4) 0.3152(4) 0.1272(5) 0.091(4) Uani 0.5 1 d G U P B 1
H2V H 0.968994 0.310814 0.127020 0.110 Uiso 0.5 1 calc R U P B 1
C3V C 0.8979(5) 0.3130(4) 0.1768(3) 0.107(4) Uani 0.5 1 d G U P B 1
H3V H 0.938977 0.307206 0.209850 0.128 Uiso 0.5 1 calc R U P B 1
C4V C 0.8185(6) 0.3195(4) 0.1771(3) 0.103(4) Uani 0.5 1 d G U P B 1
H4V H 0.806445 0.318081 0.210352 0.123 Uiso 0.5 1 calc R U P B 1
C5V C 0.7571(3) 0.3282(4) 0.1278(5) 0.098(4) Uani 0.5 1 d G U P B 1
H5V H 0.703929 0.332563 0.128024 0.118 Uiso 0.5 1 calc R U P B 1
C6V C 0.7750(6) 0.3304(5) 0.0782(3) 0.080(3) Uani 0.5 1 d G U P B 1
H6V H 0.733944 0.336172 0.045194 0.096 Uiso 0.5 1 calc R U P B 1
C7V C 0.8750(9) 0.3256(6) 0.0299(6) 0.128(4) Uani 0.5 1 d . . P B 1
H7V1 H 0.907127 0.364998 0.029754 0.192 Uiso 0.5 1 calc R U P B 1
H7V2 H 0.826940 0.327234 -0.001080 0.192 Uiso 0.5 1 calc R U P B 1
H7V3 H 0.905355 0.285916 0.027453 0.192 Uiso 0.5 1 calc R U P B 1
C1T C 1.0452(4) 0.1248(4) -0.0594(3) 0.110(3) Uani 0.6 1 d G . P C 2
C2T C 1.0960(5) 0.1184(4) -0.0921(3) 0.113(3) Uani 0.6 1 d G . P C 2
H2T H 1.107977 0.075912 -0.102950 0.136 Uiso 0.6 1 calc R U P C 2
C3T C 1.1289(4) 0.1757(5) -0.1085(3) 0.122(4) Uani 0.6 1 d G . P C 2
H3T H 1.162905 0.171439 -0.130314 0.147 Uiso 0.6 1 calc R U P C 2
C4T C 1.1110(4) 0.2393(4) -0.0922(3) 0.115(3) Uani 0.6 1 d G . P C 2
H4T H 1.133026 0.277547 -0.103184 0.137 Uiso 0.6 1 calc R U P C 2
C5T C 1.0602(4) 0.2456(3) -0.0596(3) 0.117(3) Uani 0.6 1 d G . P C 2
H5T H 1.048221 0.288128 -0.048689 0.140 Uiso 0.6 1 calc R U P C 2
C6T C 1.0273(4) 0.1884(4) -0.0432(3) 0.115(4) Uani 0.6 1 d G . P C 2
H6T H 0.993294 0.192601 -0.021325 0.138 Uiso 0.6 1 calc R U P C 2
C7T C 1.0129(8) 0.0642(8) -0.0421(6) 0.175(6) Uani 0.6 1 d . . P C 2
H7T1 H 1.056563 0.035496 -0.022227 0.263 Uiso 0.6 1 calc R U P C 2
H7T2 H 0.979897 0.040672 -0.073987 0.263 Uiso 0.6 1 calc R U P C 2
H7T3 H 0.981026 0.076189 -0.018671 0.263 Uiso 0.6 1 calc R U P C 2
C1R C 1.0835(6) 0.2126(4) -0.0749(5) 0.110(4) Uani 0.4 1 d G U P D 1
C2R C 1.0236(6) 0.1918(4) -0.0526(5) 0.102(4) Uani 0.4 1 d DG U P D 1
H2R H 0.992188 0.223715 -0.041839 0.122 Uiso 0.4 1 calc R U P D 1
C3R C 1.0108(6) 0.1234(5) -0.0465(5) 0.113(3) Uani 0.4 1 d G U P D 1
H3R H 0.970689 0.109542 -0.031611 0.135 Uiso 0.4 1 calc R U P D 1
C4R C 1.0578(6) 0.0757(4) -0.0626(5) 0.110(3) Uani 0.4 1 d G U P D 1
H4R H 1.049154 0.029976 -0.058500 0.132 Uiso 0.4 1 calc R U P D 1
C5R C 1.1177(7) 0.0965(5) -0.0848(6) 0.120(4) Uani 0.4 1 d G U P D 1
H5R H 1.149117 0.064583 -0.095619 0.144 Uiso 0.4 1 calc R U P D 1
C6R C 1.1305(6) 0.1649(6) -0.0910(6) 0.112(4) Uani 0.4 1 d G U P D 1
H6R H 1.170617 0.178756 -0.105848 0.135 Uiso 0.4 1 calc R U P D 1
C7R C 1.0938(11) 0.2904(9) -0.0739(7) 0.178(7) Uani 0.4 1 d D . P D 1
H7R1 H 1.063475 0.308760 -0.108995 0.267 Uiso 0.4 1 calc R U P D 1
H7R2 H 1.149850 0.301358 -0.066670 0.267 Uiso 0.4 1 calc R U P D 1
H7R3 H 1.074603 0.309271 -0.045472 0.267 Uiso 0.4 1 calc R U P D 1
N1A N 0.94878(11) 0.51263(10) 0.17881(8) 0.0414(4) Uani 1 1 d . . . . .
N2A N 1.07021(12) 0.42713(11) 0.24445(9) 0.0475(5) Uani 1 1 d . . . . .
O1A O 0.90740(9) 0.53167(7) 0.25579(7) 0.0382(3) Uani 1 1 d . . . . .
O2A O 1.01981(9) 0.44737(8) 0.31731(7) 0.0416(4) Uani 1 1 d . . . . .
O3A O 0.94217(11) 0.53436(12) 0.06754(9) 0.0632(5) Uani 1 1 d . . . . .
C1A C 0.87295(13) 0.32815(10) 0.34163(8) 0.0330(4) Uani 1 1 d . . . . .
H1A H 0.822269 0.328572 0.346776 0.040 Uiso 1 1 calc R U . . .
C2A C 0.90707(13) 0.38997(10) 0.33486(8) 0.0340(4) Uani 1 1 d . . . . .
C3A C 0.98193(13) 0.38695(11) 0.32565(9) 0.0361(4) Uani 1 1 d . . . . .
C4A C 1.02186(13) 0.32687(11) 0.32522(9) 0.0379(5) Uani 1 1 d . . . . .
H4A H 1.072387 0.326470 0.319823 0.045 Uiso 1 1 calc R U . . .
C5A C 0.98533(13) 0.26724(11) 0.33296(8) 0.0354(4) Uani 1 1 d . . . . .
C6A C 0.90970(13) 0.26592(10) 0.34121(8) 0.0334(4) Uani 1 1 d . . . . .
C7A C 0.86345(13) 0.45614(10) 0.33695(9) 0.0354(4) Uani 1 1 d . . . . .
H7A H 0.904292 0.491902 0.345068 0.043 Uiso 1 1 calc R U . . .
C8A C 0.82419(17) 0.45704(13) 0.38362(10) 0.0479(5) Uani 1 1 d . U . . .
H8A1 H 0.791950 0.497673 0.380272 0.057 Uiso 1 1 calc R U . . .
H8A2 H 0.788116 0.418681 0.379093 0.057 Uiso 1 1 calc R U . . .
C9A C 0.88408(19) 0.45465(15) 0.44083(12) 0.0580(5) Uani 1 1 d . U . . .
H9A1 H 0.917727 0.494681 0.446756 0.070 Uiso 1 1 calc R U . . .
H9A2 H 0.918740 0.415570 0.443825 0.070 Uiso 1 1 calc R U . . .
C10A C 0.8413(2) 0.45077(19) 0.48537(13) 0.0724(5) Uani 1 1 d . U . . .
H10A H 0.806283 0.489710 0.481790 0.087 Uiso 1 1 calc R U . . .
H10B H 0.807600 0.410747 0.479031 0.087 Uiso 1 1 calc R U . . .
C11A C 0.8980(3) 0.4485(3) 0.54323(16) 0.0926(7) Uani 1 1 d . U . . .
H11A H 0.933614 0.487288 0.548844 0.111 Uiso 1 1 calc R U . . .
H11B H 0.931071 0.408286 0.547302 0.111 Uiso 1 1 calc R U . . .
C12A C 0.8555(3) 0.4483(3) 0.58848(18) 0.1004(8) Uani 1 1 d D U . . .
H12A H 0.896526 0.448163 0.624175 0.120 Uiso 1 1 calc R U . . .
H12B H 0.825348 0.490058 0.585706 0.120 Uiso 1 1 calc R U . . .
C13A C 0.7998(5) 0.3912(4) 0.5868(3) 0.1746(9) Uani 1 1 d D . . . .
H13A H 0.758532 0.390702 0.551728 0.262 Uiso 1 1 calc R U . . .
H13B H 0.775393 0.396395 0.615721 0.262 Uiso 1 1 calc R U . . .
H13C H 0.829305 0.349560 0.591787 0.262 Uiso 1 1 calc R U . . .
C14A C 1.01765(13) 0.45712(11) 0.26328(10) 0.0396(5) Uani 1 1 d . . . . .
C15A C 0.95690(13) 0.50061(10) 0.23022(10) 0.0381(5) Uani 1 1 d . . . . .
C16A C 1.00227(14) 0.48083(12) 0.15694(11) 0.0449(5) Uani 1 1 d . . . . .
C17A C 1.06358(15) 0.43907(13) 0.18981(12) 0.0486(6) Uani 1 1 d . . . . .
C18A C 1.11960(18) 0.40846(17) 0.16716(14) 0.0651(8) Uani 1 1 d . . . . .
H18A H 1.160010 0.380650 0.188729 0.078 Uiso 1 1 calc R U . . .
C19A C 1.1138(2) 0.42014(19) 0.11323(15) 0.0719(9) Uani 1 1 d . . . . .
H19A H 1.151016 0.400449 0.098336 0.086 Uiso 1 1 calc R U . . .
C20A C 1.05256(19) 0.46133(17) 0.07969(13) 0.0639(8) Uani 1 1 d . . . . .
H20A H 1.049657 0.468486 0.042998 0.077 Uiso 1 1 calc R U . . .
C21A C 0.99759(16) 0.49077(15) 0.10067(12) 0.0524(6) Uani 1 1 d . . . . .
C22A C 0.86002(15) 0.52765(14) 0.06431(10) 0.0474(6) Uani 1 1 d . . . . .
H22A H 0.850035 0.484685 0.079336 0.057 Uiso 1 1 calc R U . . .
H22B H 0.843243 0.563816 0.084097 0.057 Uiso 1 1 calc R U . . .
N1B N 0.56279(12) 0.43222(10) 0.00592(8) 0.0409(4) Uani 1 1 d . . . . .
N2B N 0.69744(12) 0.51237(10) 0.06035(8) 0.0402(4) Uani 1 1 d . . . . .
O1B O 0.51887(9) 0.44253(8) 0.08243(6) 0.0373(3) Uani 1 1 d . . . . .
O2B O 0.63907(9) 0.52972(7) 0.12965(6) 0.0377(3) Uani 1 1 d . . . . .
O3B O 0.81940(12) 0.53146(12) 0.00718(8) 0.0627(5) Uani 1 1 d . . . . .
C1B C 0.72251(13) 0.45412(10) 0.26638(9) 0.0335(4) Uani 1 1 d . . . . .
H1B H 0.704848 0.429348 0.291566 0.040 Uiso 1 1 calc R U . . .
C2B C 0.66636(13) 0.47133(9) 0.21601(9) 0.0328(4) Uani 1 1 d . . . . .
C3B C 0.69511(13) 0.50740(10) 0.17886(9) 0.0331(4) Uani 1 1 d . . . . .
C4B C 0.77498(13) 0.52629(10) 0.19077(9) 0.0345(4) Uani 1 1 d . . . . .
H4B H 0.792773 0.550470 0.165346 0.041 Uiso 1 1 calc R U . . .
C5B C 0.82763(13) 0.50846(10) 0.24119(9) 0.0336(4) Uani 1 1 d . . . . .
C6B C 0.80361(13) 0.47219(9) 0.28076(9) 0.0335(4) Uani 1 1 d . . . . .
C7B C 0.57741(13) 0.45357(10) 0.20170(9) 0.0337(4) Uani 1 1 d . . . . .
H7B H 0.547705 0.487900 0.175669 0.040 Uiso 1 1 calc R U . . .
C8B C 0.54468(14) 0.45500(12) 0.25127(10) 0.0402(5) Uani 1 1 d . . . . .
H8B1 H 0.564221 0.415736 0.274222 0.048 Uiso 1 1 calc R U . . .
H8B2 H 0.564723 0.494923 0.273232 0.048 Uiso 1 1 calc R U . . .
C9B C 0.45378(17) 0.4554(2) 0.23338(13) 0.0695(9) Uani 1 1 d . . . . .
H9B1 H 0.434398 0.415841 0.210801 0.083 Uiso 1 1 calc R U . E 1
H9B2 H 0.434915 0.494843 0.210470 0.083 Uiso 1 1 calc R U . E 1
C10B C 0.41703(19) 0.4561(3) 0.28021(15) 0.0896(13) Uani 0.6 1 d D . P F 2
H10C H 0.421838 0.411613 0.296841 0.108 Uiso 0.6 1 calc R U P F 2
H10D H 0.446108 0.487795 0.308275 0.108 Uiso 0.6 1 calc R U P F 2
C11B C 0.3290(2) 0.4761(4) 0.2594(3) 0.0816(18) Uani 0.6 1 d D . P F 2
H11C H 0.325572 0.519990 0.241984 0.098 Uiso 0.6 1 calc R U P F 2
H11D H 0.301376 0.444144 0.231085 0.098 Uiso 0.6 1 calc R U P F 2
C12B C 0.2839(4) 0.4796(4) 0.3016(3) 0.0926(17) Uani 0.6 1 d D . P F 2
H12C H 0.310648 0.511421 0.330304 0.111 Uiso 0.6 1 calc R U P F 2
H12D H 0.229629 0.495842 0.284005 0.111 Uiso 0.6 1 calc R U P F 2
C13B C 0.2800(7) 0.4118(5) 0.3271(5) 0.128(3) Uani 0.6 1 d D . P F 2
H13D H 0.275631 0.377080 0.300006 0.192 Uiso 0.6 1 calc R U P F 2
H13E H 0.233808 0.410106 0.340263 0.192 Uiso 0.6 1 calc R U P F 2
H13F H 0.328069 0.404744 0.357436 0.192 Uiso 0.6 1 calc R U P F 2
C10F C 0.41703(19) 0.4561(3) 0.28021(15) 0.0896(13) Uani 0.4 1 d D . P F 1
H10Q H 0.412148 0.502731 0.290361 0.108 Uiso 0.4 1 calc R U P F 1
H10P H 0.454474 0.434172 0.311795 0.108 Uiso 0.4 1 calc R U P F 1
C11F C 0.3321(7) 0.4214(7) 0.2692(5) 0.104(3) Uani 0.4 1 d D . P F 1
H11P H 0.292304 0.448554 0.242688 0.125 Uiso 0.4 1 calc R U P F 1
H11Q H 0.333853 0.377691 0.252359 0.125 Uiso 0.4 1 calc R U P F 1
C12F C 0.3044(9) 0.4114(7) 0.3190(7) 0.169(10) Uani 0.4 1 d D . P F 1
H12P H 0.335975 0.375553 0.341470 0.203 Uiso 0.4 1 calc R U P F 1
H12Q H 0.248471 0.397073 0.307115 0.203 Uiso 0.4 1 calc R U P F 1
C13F C 0.3121(10) 0.4739(8) 0.3535(6) 0.1358(14) Uani 0.4 1 d D . P F 1
H13P H 0.363885 0.474443 0.381050 0.204 Uiso 0.4 1 calc R U P F 1
H13Q H 0.270446 0.474267 0.371079 0.204 Uiso 0.4 1 calc R U P F 1
H13U H 0.306732 0.513004 0.330341 0.204 Uiso 0.4 1 calc R U P F 1
C14B C 0.57338(13) 0.45707(10) 0.05472(9) 0.0361(4) Uani 1 1 d . . . . .
C15B C 0.63991(13) 0.49974(10) 0.08135(9) 0.0358(4) Uani 1 1 d . . . . .
C16B C 0.62125(15) 0.44592(12) -0.01869(10) 0.0426(5) Uani 1 1 d . . . . .
C17B C 0.69046(15) 0.48378(12) 0.00974(9) 0.0424(5) Uani 1 1 d . . . . .
C18B C 0.75123(16) 0.49375(14) -0.01607(10) 0.0494(6) Uani 1 1 d . . . . .
C19B C 0.74055(19) 0.46866(17) -0.06811(12) 0.0603(7) Uani 1 1 d . . . . .
H19B H 0.780160 0.475730 -0.085182 0.072 Uiso 1 1 calc R U . . .
C20B C 0.6710(2) 0.43265(17) -0.09579(12) 0.0636(8) Uani 1 1 d . . . . .
H20B H 0.664973 0.416456 -0.131145 0.076 Uiso 1 1 calc R U . . .
C21B C 0.61208(18) 0.42081(15) -0.07205(11) 0.0544(6) Uani 1 1 d . . . . .
H21B H 0.566284 0.396446 -0.090798 0.065 Uiso 1 1 calc R U . . .
N1C N 0.72077(14) 0.12965(10) 0.07553(8) 0.0466(5) Uani 1 1 d . . . . .
N2C N 0.59507(14) 0.21591(11) 0.01705(8) 0.0487(5) Uani 1 1 d . . . . .
O1C O 0.65393(10) 0.11668(7) 0.14066(6) 0.0417(4) Uani 1 1 d . . . . .
O2C O 0.53648(10) 0.20131(8) 0.08670(7) 0.0419(4) Uani 1 1 d . . . . .
O3C O 0.84750(15) 0.10185(14) 0.02948(9) 0.0811(7) Uani 1 1 d . . . . .
C1C C 0.57856(12) 0.32508(10) 0.19927(9) 0.0326(4) Uani 1 1 d . . . . .
H1C H 0.595654 0.326166 0.237640 0.039 Uiso 1 1 calc R U . . .
C2C C 0.56965(12) 0.26216(10) 0.17339(9) 0.0335(4) Uani 1 1 d . . . . .
C3C C 0.54624(12) 0.26293(10) 0.11597(9) 0.0350(4) Uani 1 1 d . . . . .
C4C C 0.53028(13) 0.32217(11) 0.08572(9) 0.0359(4) Uani 1 1 d . . . . .
H4C H 0.514507 0.321200 0.047363 0.043 Uiso 1 1 calc R U . . .
C5C C 0.53830(12) 0.38273(10) 0.11376(9) 0.0336(4) Uani 1 1 d . . . . .
C6C C 0.56340(12) 0.38635(10) 0.17109(9) 0.0321(4) Uani 1 1 d . . . . .
C7C C 0.58534(14) 0.19659(10) 0.20664(9) 0.0365(4) Uani 1 1 d . . . . .
H7C H 0.557770 0.160716 0.181402 0.044 Uiso 1 1 calc R U . . .
C8C C 0.54871(17) 0.19701(13) 0.25434(11) 0.0478(6) Uani 1 1 d . . . . .
H8C1 H 0.564101 0.155846 0.275581 0.057 Uiso 1 1 calc R U . G 1
H8C2 H 0.570819 0.234742 0.278500 0.057 Uiso 1 1 calc R U . G 1
C9C C 0.4576(2) 0.2025(3) 0.23501(17) 0.0989(14) Uani 0.6 1 d . . P H 2
H9C1 H 0.436821 0.162955 0.212696 0.119 Uiso 0.6 1 calc R U P H 2
H9C2 H 0.443549 0.241357 0.210819 0.119 Uiso 0.6 1 calc R U P H 2
C10C C 0.4097(4) 0.2091(3) 0.2803(4) 0.094(3) Uani 0.6 1 d D . P H 2
H10E H 0.442684 0.231334 0.313500 0.113 Uiso 0.6 1 calc R U P H 2
H10F H 0.359968 0.234329 0.265610 0.113 Uiso 0.6 1 calc R U P H 2
C11C C 0.3928(6) 0.1373(3) 0.2919(4) 0.118(2) Uani 0.6 1 d D . P H 2
H11E H 0.371446 0.113692 0.257095 0.142 Uiso 0.6 1 calc R U P H 2
H11F H 0.443152 0.115741 0.312052 0.142 Uiso 0.6 1 calc R U P H 2
C12C C 0.3357(7) 0.1306(5) 0.3237(4) 0.125(3) Uani 0.6 1 d D . P H 2
H12E H 0.284144 0.149092 0.302139 0.150 Uiso 0.6 1 calc R U P H 2
H12F H 0.327864 0.083025 0.329361 0.150 Uiso 0.6 1 calc R U P H 2
C13C C 0.3610(8) 0.1642(6) 0.3771(4) 0.148(3) Uani 0.6 1 d D . P H 2
H13G H 0.407103 0.141306 0.400978 0.222 Uiso 0.6 1 calc R U P H 2
H13H H 0.317718 0.163116 0.393162 0.222 Uiso 0.6 1 calc R U P H 2
H13I H 0.374902 0.210189 0.372387 0.222 Uiso 0.6 1 calc R U P H 2
C9G C 0.4576(2) 0.2025(3) 0.23501(17) 0.0989(14) Uani 0.4 1 d D . P H 1
H9G1 H 0.440239 0.247886 0.222800 0.119 Uiso 0.4 1 calc R U P H 1
H9G2 H 0.433851 0.170971 0.205320 0.119 Uiso 0.4 1 calc R U P H 1
C10G C 0.4365(4) 0.1844(6) 0.2864(3) 0.094(2) Uani 0.4 1 d D . P H 1
H10G H 0.450452 0.137733 0.296384 0.113 Uiso 0.4 1 calc R U P H 1
H10H H 0.465713 0.213023 0.316814 0.113 Uiso 0.4 1 calc R U P H 1
C11G C 0.3476(4) 0.1948(8) 0.2737(4) 0.128(4) Uani 0.4 1 d D . P H 1
H11G H 0.319000 0.155450 0.254880 0.154 Uiso 0.4 1 calc R U P H 1
H11H H 0.330860 0.233513 0.249600 0.154 Uiso 0.4 1 calc R U P H 1
C12G C 0.3270(8) 0.2063(6) 0.3263(5) 0.152(6) Uani 0.4 1 d D . P H 1
H12G H 0.364655 0.238173 0.349439 0.183 Uiso 0.4 1 calc R U P H 1
H12H H 0.273135 0.225120 0.317941 0.183 Uiso 0.4 1 calc R U P H 1
C13G C 0.3310(10) 0.1406(8) 0.3562(6) 0.162(2) Uani 0.4 1 d D . P H 1
H13J H 0.299165 0.143581 0.381068 0.243 Uiso 0.4 1 calc R U P H 1
H13K H 0.386001 0.131010 0.376753 0.243 Uiso 0.4 1 calc R U P H 1
H13L H 0.310395 0.105117 0.330026 0.243 Uiso 0.4 1 calc R U P H 1
C14C C 0.59688(15) 0.18851(11) 0.06356(9) 0.0417(5) Uani 1 1 d . . . . .
C15C C 0.66062(15) 0.14463(11) 0.09308(9) 0.0405(5) Uani 1 1 d . . . . .
C16C C 0.72174(17) 0.15851(14) 0.02651(10) 0.0493(6) Uani 1 1 d . . . . .
C17C C 0.65796(18) 0.20121(13) -0.00301(10) 0.0505(6) Uani 1 1 d . . . . .
C18C C 0.6591(2) 0.22953(17) -0.05365(11) 0.0640(8) Uani 1 1 d . . . . .
H18C H 0.618009 0.258420 -0.072862 0.077 Uiso 1 1 calc R U . . .
C19C C 0.7204(2) 0.2143(2) -0.07412(12) 0.0747(9) Uani 1 1 d . . . . .
H19C H 0.720298 0.232339 -0.107918 0.090 Uiso 1 1 calc R U . . .
C20C C 0.7840(2) 0.1721(2) -0.04548(12) 0.0730(9) Uani 1 1 d . . . . .
H20C H 0.825150 0.162283 -0.060555 0.088 Uiso 1 1 calc R U . . .
C21C C 0.7859(2) 0.14520(17) 0.00474(11) 0.0603(7) Uani 1 1 d . . . . .
C22C C 0.88585(18) 0.10663(16) 0.08639(11) 0.0566(7) Uani 1 1 d . . . . .
H22C H 0.866293 0.072228 0.106293 0.068 Uiso 1 1 calc R U . . .
H22D H 0.877296 0.150709 0.100263 0.068 Uiso 1 1 calc R U . . .
N1D N 1.09052(13) 0.21077(12) 0.26580(10) 0.0511(5) Uani 1 1 d . . . . .
N2D N 0.96649(13) 0.12835(10) 0.19970(9) 0.0455(5) Uani 1 1 d . . . . .
O1D O 1.02803(9) 0.20647(8) 0.33372(6) 0.0408(4) Uani 1 1 d . . . . .
O2D O 0.91703(10) 0.11975(7) 0.27401(6) 0.0392(3) Uani 1 1 d . . . . .
O3D O 0.96797(14) 0.09646(15) 0.09136(10) 0.0805(7) Uani 1 1 d . . . . .
C1D C 0.72799(13) 0.19871(10) 0.27504(8) 0.0340(4) Uani 1 1 d . . . . .
H1D H 0.708307 0.224781 0.298527 0.041 Uiso 1 1 calc R U . . .
C2D C 0.80947(13) 0.18071(9) 0.29222(8) 0.0331(4) Uani 1 1 d . . . . .
C3D C 0.83699(13) 0.14240(10) 0.25559(9) 0.0349(4) Uani 1 1 d . . . . .
C4D C 0.78719(14) 0.12240(10) 0.20485(9) 0.0368(5) Uani 1 1 d . . . . .
H4D H 0.807017 0.096895 0.181116 0.044 Uiso 1 1 calc R U . . .
C5D C 0.70719(14) 0.14114(10) 0.19012(8) 0.0354(4) Uani 1 1 d . . . . .
C6D C 0.67483(14) 0.17936(9) 0.22427(9) 0.0340(4) Uani 1 1 d . . . . .
C7D C 0.86729(13) 0.20061(10) 0.34804(8) 0.0346(4) Uani 1 1 d . . . . .
H7D H 0.908650 0.165370 0.358687 0.042 Uiso 1 1 calc R U . . .
C8D C 0.82687(14) 0.20472(11) 0.39382(9) 0.0378(5) Uani 1 1 d . . . . .
H8D1 H 0.786725 0.240330 0.384946 0.045 Uiso 1 1 calc R U . . .
H8D2 H 0.799240 0.162508 0.395098 0.045 Uiso 1 1 calc R U . . .
C9D C 0.88670(15) 0.21856(15) 0.45060(10) 0.0498(6) Uani 1 1 d . . . . .
H9D1 H 0.919234 0.257446 0.448020 0.060 Uiso 1 1 calc R U . . .
H9D2 H 0.922575 0.180126 0.461432 0.060 Uiso 1 1 calc R U . . .
C10D C 0.84628(16) 0.23182(14) 0.49566(10) 0.0502(6) Uani 1 1 d . . . . .
H10M H 0.886615 0.248022 0.528609 0.060 Uiso 1 1 calc R U . . .
H10N H 0.806127 0.267028 0.483172 0.060 Uiso 1 1 calc R U . . .
C11D C 0.8070(3) 0.17080(17) 0.50979(15) 0.0741(10) Uani 1 1 d . . . . .
H11M H 0.847095 0.135453 0.521762 0.089 Uiso 1 1 calc R U . . .
H11N H 0.766328 0.154949 0.476871 0.089 Uiso 1 1 calc R U . . .
C12D C 0.7670(3) 0.1831(2) 0.55549(16) 0.0914(13) Uani 1 1 d . . . . .
H12M H 0.736962 0.225100 0.547760 0.110 Uiso 1 1 calc R U . . .
H12N H 0.728792 0.147067 0.554302 0.110 Uiso 1 1 calc R U . . .
C13D C 0.8233(3) 0.1865(3) 0.61061(16) 0.1046(16) Uani 1 1 d . . . . .
H13M H 0.852804 0.144928 0.618966 0.157 Uiso 1 1 calc R U . . .
H13N H 0.794311 0.193816 0.636752 0.157 Uiso 1 1 calc R U . . .
H13O H 0.860274 0.223168 0.612654 0.157 Uiso 1 1 calc R U . . .
C14D C 0.97043(14) 0.14562(11) 0.24947(10) 0.0393(5) Uani 1 1 d . . . . .
C15D C 1.03208(14) 0.18837(12) 0.28218(10) 0.0412(5) Uani 1 1 d . . . . .
C16D C 1.08954(17) 0.19262(15) 0.21312(12) 0.0543(6) Uani 1 1 d . . . . .
C17D C 1.02608(16) 0.15300(14) 0.17967(11) 0.0506(6) Uani 1 1 d . . . . .
C18D C 1.02562(19) 0.13716(18) 0.12544(13) 0.0618(7) Uani 1 1 d . . . . .
C19D C 1.0885(2) 0.1582(2) 0.10726(16) 0.0821(11) Uani 1 1 d . . . . .
H19D H 1.089282 0.146694 0.071970 0.098 Uiso 1 1 calc R U . . .
C20D C 1.1507(3) 0.1964(2) 0.14099(18) 0.0906(12) Uani 1 1 d . . . . .
H20D H 1.192702 0.210111 0.127908 0.109 Uiso 1 1 calc R U . . .
C21D C 1.1519(2) 0.2145(2) 0.19315(16) 0.0780(10) Uani 1 1 d . . . . .
H21D H 1.193527 0.240912 0.215035 0.094 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 116.9(6) . . ?
C6S C1S C7S 123.1(6) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C7V C1V C2V 118.0(10) . . ?
C7V C1V C6V 122.0(10) . . ?
C2V C1V C6V 120.0 . . ?
C3V C2V C1V 120.0 . . ?
C3V C2V H2V 120.0 . . ?
C1V C2V H2V 120.0 . . ?
C2V C3V C4V 120.0 . . ?
C2V C3V H3V 120.0 . . ?
C4V C3V H3V 120.0 . . ?
C5V C4V C3V 120.0 . . ?
C5V C4V H4V 120.0 . . ?
C3V C4V H4V 120.0 . . ?
C6V C5V C4V 120.0 . . ?
C6V C5V H5V 120.0 . . ?
C4V C5V H5V 120.0 . . ?
C5V C6V C1V 120.0 . . ?
C5V C6V H6V 120.0 . . ?
C1V C6V H6V 120.0 . . ?
C1V C7V H7V1 109.5 . . ?
C1V C7V H7V2 109.5 . . ?
H7V1 C7V H7V2 109.5 . . ?
C1V C7V H7V3 109.5 . . ?
H7V1 C7V H7V3 109.5 . . ?
H7V2 C7V H7V3 109.5 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 118.8(7) . . ?
C6T C1T C7T 121.2(7) . . ?
C1T C2T C3T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C1T C7T H7T1 109.5 . . ?
C1T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
C1T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R C7R 112.6(9) . . ?
C6R C1R C7R 127.2(9) . . ?
C3R C2R C1R 120.0 . . ?
C3R C2R H2R 120.0 . . ?
C1R C2R H2R 120.0 . . ?
C2R C3R C4R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C1R C6R H6R 120.0 . . ?
C1R C7R H7R1 109.5 . . ?
C1R C7R H7R2 109.5 . . ?
H7R1 C7R H7R2 109.5 . . ?
C1R C7R H7R3 109.5 . . ?
H7R1 C7R H7R3 109.5 . . ?
H7R2 C7R H7R3 109.5 . . ?
C15A N1A C16A 116.4(2) . . ?
C14A N2A C17A 116.1(2) . . ?
C15A O1A C5B 116.16(16) . . ?
C14A O2A C3A 113.32(16) . . ?
C21A O3A C22A 119.0(2) . . ?
C6A C1A C2A 124.3(2) . . ?
C6A C1A H1A 117.8 . . ?
C2A C1A H1A 117.8 . . ?
C3A C2A C1A 115.97(19) . . ?
C3A C2A C7A 122.95(18) . . ?
C1A C2A C7A 121.08(19) . . ?
C4A C3A C2A 122.50(19) . . ?
C4A C3A O2A 118.06(19) . . ?
C2A C3A O2A 119.43(19) . . ?
C3A C4A C5A 118.8(2) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C4A C5A C6A 122.19(19) . . ?
C4A C5A O1D 117.87(19) . . ?
C6A C5A O1D 119.93(19) . . ?
C1A C6A C5A 116.23(19) . . ?
C1A C6A C7D 120.78(19) . . ?
C5A C6A C7D 122.97(19) . . ?
C2A C7A C6B 110.64(16) . . ?
C2A C7A C8A 112.28(18) . . ?
C6B C7A C8A 112.57(19) . . ?
C2A C7A H7A 107.0 . . ?
C6B C7A H7A 107.0 . . ?
C8A C7A H7A 107.0 . . ?
C9A C8A C7A 113.8(2) . . ?
C9A C8A H8A1 108.8 . . ?
C7A C8A H8A1 108.8 . . ?
C9A C8A H8A2 108.8 . . ?
C7A C8A H8A2 108.8 . . ?
H8A1 C8A H8A2 107.7 . . ?
C8A C9A C10A 111.4(3) . . ?
C8A C9A H9A1 109.3 . . ?
C10A C9A H9A1 109.3 . . ?
C8A C9A H9A2 109.3 . . ?
C10A C9A H9A2 109.3 . . ?
H9A1 C9A H9A2 108.0 . . ?
C11A C10A C9A 113.7(3) . . ?
C11A C10A H10A 108.8 . . ?
C9A C10A H10A 108.8 . . ?
C11A C10A H10B 108.8 . . ?
C9A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C10A C11A C12A 114.1(4) . . ?
C10A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
C10A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C13A C12A C11A 115.9(5) . . ?
C13A C12A H12A 108.3 . . ?
C11A C12A H12A 108.3 . . ?
C13A C12A H12B 108.3 . . ?
C11A C12A H12B 108.3 . . ?
H12A C12A H12B 107.4 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N2A C14A O2A 119.7(2) . . ?
N2A C14A C15A 122.6(2) . . ?
O2A C14A C15A 117.7(2) . . ?
N1A C15A O1A 120.3(2) . . ?
N1A C15A C14A 122.8(2) . . ?
O1A C15A C14A 116.8(2) . . ?
N1A C16A C17A 120.9(2) . . ?
N1A C16A C21A 120.3(2) . . ?
C17A C16A C21A 118.7(2) . . ?
N2A C17A C16A 121.1(2) . . ?
N2A C17A C18A 118.7(2) . . ?
C16A C17A C18A 120.2(3) . . ?
C19A C18A C17A 119.2(3) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C18A C19A C20A 121.3(3) . . ?
C18A C19A H19A 119.3 . . ?
C20A C19A H19A 119.3 . . ?
C21A C20A C19A 120.3(3) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C20A C21A O3A 118.3(2) . . ?
C20A C21A C16A 120.2(3) . . ?
O3A C21A C16A 121.3(2) . . ?
O3B C22A O3A 103.69(19) . . ?
O3B C22A H22A 111.0 . . ?
O3A C22A H22A 111.0 . . ?
O3B C22A H22B 111.0 . . ?
O3A C22A H22B 111.0 . . ?
H22A C22A H22B 109.0 . . ?
C14B N1B C16B 116.9(2) . . ?
C15B N2B C17B 116.5(2) . . ?
C14B O1B C5C 112.44(15) . . ?
C15B O2B C3B 118.02(15) . . ?
C18B O3B C22A 120.74(19) . . ?
C6B C1B C2B 123.30(19) . . ?
C6B C1B H1B 118.3 . . ?
C2B C1B H1B 118.3 . . ?
C3B C2B C1B 116.86(19) . . ?
C3B C2B C7B 120.36(19) . . ?
C1B C2B C7B 122.76(18) . . ?
C4B C3B C2B 122.3(2) . . ?
C4B C3B O2B 119.38(18) . . ?
C2B C3B O2B 118.09(19) . . ?
C5B C4B C3B 118.41(19) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
C4B C5B C6B 122.82(19) . . ?
C4B C5B O1A 119.24(18) . . ?
C6B C5B O1A 117.76(19) . . ?
C1B C6B C5B 116.3(2) . . ?
C1B C6B C7A 122.82(19) . . ?
C5B C6B C7A 120.86(19) . . ?
C2B C7B C6C 108.54(16) . . ?
C2B C7B C8B 113.84(18) . . ?
C6C C7B C8B 113.22(17) . . ?
C2B C7B H7B 106.9 . . ?
C6C C7B H7B 106.9 . . ?
C8B C7B H7B 106.9 . . ?
C9B C8B C7B 111.7(2) . . ?
C9B C8B H8B1 109.3 . . ?
C7B C8B H8B1 109.3 . . ?
C9B C8B H8B2 109.3 . . ?
C7B C8B H8B2 109.3 . . ?
H8B1 C8B H8B2 107.9 . . ?
C8B C9B C10F 114.7(3) . . ?
C8B C9B C10B 114.7(3) . . ?
C8B C9B H9B1 108.6 . . ?
C10F C9B H9B1 108.6 . . ?
C8B C9B H9B2 108.6 . . ?
C10F C9B H9B2 108.6 . . ?
H9B1 C9B H9B2 107.6 . . ?
C11B C10B C9B 110.6(3) . . ?
C11B C10B H10C 109.5 . . ?
C9B C10B H10C 109.5 . . ?
C11B C10B H10D 109.5 . . ?
C9B C10B H10D 109.5 . . ?
H10C C10B H10D 108.1 . . ?
C12B C11B C10B 116.9(5) . . ?
C12B C11B H11C 108.1 . . ?
C10B C11B H11C 108.1 . . ?
C12B C11B H11D 108.1 . . ?
C10B C11B H11D 108.1 . . ?
H11C C11B H11D 107.3 . . ?
C13B C12B C11B 111.6(5) . . ?
C13B C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9B C10F C11F 117.0(4) . . ?
C9B C10F H10Q 108.1 . . ?
C11F C10F H10Q 108.1 . . ?
C9B C10F H10P 108.1 . . ?
C11F C10F H10P 108.1 . . ?
H10Q C10F H10P 107.3 . . ?
C12F C11F C10F 115.6(7) . . ?
C12F C11F H11P 108.4 . . ?
C10F C11F H11P 108.4 . . ?
C12F C11F H11Q 108.4 . . ?
C10F C11F H11Q 108.4 . . ?
H11P C11F H11Q 107.4 . . ?
C11F C12F C13F 113.0(3) . . ?
C11F C12F H12P 109.0 . . ?
C13F C12F H12P 109.0 . . ?
C11F C12F H12Q 109.0 . . ?
C13F C12F H12Q 109.0 . . ?
H12P C12F H12Q 107.8 . . ?
C12F C13F H13P 109.5 . . ?
C12F C13F H13Q 109.5 . . ?
H13P C13F H13Q 109.5 . . ?
C12F C13F H13U 109.5 . . ?
H13P C13F H13U 109.5 . . ?
H13Q C13F H13U 109.5 . . ?
N1B C14B O1B 119.5(2) . . ?
N1B C14B C15B 122.6(2) . . ?
O1B C14B C15B 117.88(19) . . ?
N2B C15B O2B 120.4(2) . . ?
N2B C15B C14B 122.4(2) . . ?
O2B C15B C14B 117.07(19) . . ?
N1B C16B C21B 119.1(2) . . ?
N1B C16B C17B 120.3(2) . . ?
C21B C16B C17B 120.6(2) . . ?
N2B C17B C18B 120.6(2) . . ?
N2B C17B C16B 121.0(2) . . ?
C18B C17B C16B 118.4(2) . . ?
C19B C18B O3B 117.3(2) . . ?
C19B C18B C17B 119.6(3) . . ?
O3B C18B C17B 123.0(2) . . ?
C18B C19B C20B 121.0(3) . . ?
C18B C19B H19B 119.5 . . ?
C20B C19B H19B 119.5 . . ?
C21B C20B C19B 121.3(3) . . ?
C21B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
C20B C21B C16B 119.1(3) . . ?
C20B C21B H21B 120.4 . . ?
C16B C21B H21B 120.4 . . ?
C15C N1C C16C 116.9(2) . . ?
C14C N2C C17C 116.8(2) . . ?
C15C O1C C5D 116.30(16) . . ?
C14C O2C C3C 113.55(16) . . ?
C21C O3C C22C 119.6(2) . . ?
C6C C1C C2C 124.0(2) . . ?
C6C C1C H1C 118.0 . . ?
C2C C1C H1C 118.0 . . ?
C3C C2C C1C 116.12(19) . . ?
C3C C2C C7C 122.41(18) . . ?
C1C C2C C7C 121.47(19) . . ?
C4C C3C C2C 122.53(19) . . ?
C4C C3C O2C 117.89(19) . . ?
C2C C3C O2C 119.56(18) . . ?
C5C C4C C3C 118.5(2) . . ?
C5C C4C H4C 120.7 . . ?
C3C C4C H4C 120.7 . . ?
C4C C5C C6C 122.44(19) . . ?
C4C C5C O1B 117.94(18) . . ?
C6C C5C O1B 119.61(18) . . ?
C5C C6C C1C 116.39(18) . . ?
C5C C6C C7B 122.07(18) . . ?
C1C C6C C7B 121.49(18) . . ?
C6D C7C C2C 110.40(16) . . ?
C6D C7C C8C 113.71(19) . . ?
C2C C7C C8C 112.70(19) . . ?
C6D C7C H7C 106.5 . . ?
C2C C7C H7C 106.5 . . ?
C8C C7C H7C 106.5 . . ?
C9G C8C C7C 112.9(2) . . ?
C9C C8C C7C 112.9(2) . . ?
C9G C8C H8C1 109.0 . . ?
C7C C8C H8C1 109.0 . . ?
C9G C8C H8C2 109.0 . . ?
C7C C8C H8C2 109.0 . . ?
H8C1 C8C H8C2 107.8 . . ?
C8C C9C C10C 119.3(4) . . ?
C8C C9C H9C1 107.5 . . ?
C10C C9C H9C1 107.5 . . ?
C8C C9C H9C2 107.5 . . ?
C10C C9C H9C2 107.5 . . ?
H9C1 C9C H9C2 107.0 . . ?
C11C C10C C9C 103.6(5) . . ?
C11C C10C H10E 111.0 . . ?
C9C C10C H10E 111.0 . . ?
C11C C10C H10F 111.0 . . ?
C9C C10C H10F 111.0 . . ?
H10E C10C H10F 109.0 . . ?
C12C C11C C10C 113.6(5) . . ?
C12C C11C H11E 108.8 . . ?
C10C C11C H11E 108.8 . . ?
C12C C11C H11F 108.8 . . ?
C10C C11C H11F 108.8 . . ?
H11E C11C H11F 107.7 . . ?
C13C C12C C11C 114.2(7) . . ?
C13C C12C H12E 108.7 . . ?
C11C C12C H12E 108.7 . . ?
C13C C12C H12F 108.7 . . ?
C11C C12C H12F 108.7 . . ?
H12E C12C H12F 107.6 . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C10G C9G C8C 102.0(4) . . ?
C10G C9G H9G1 111.4 . . ?
C8C C9G H9G1 111.4 . . ?
C10G C9G H9G2 111.4 . . ?
C8C C9G H9G2 111.4 . . ?
H9G1 C9G H9G2 109.2 . . ?
C11G C10G C9G 106.9(3) . . ?
C11G C10G H10G 110.3 . . ?
C9G C10G H10G 110.3 . . ?
C11G C10G H10H 110.3 . . ?
C9G C10G H10H 110.3 . . ?
H10G C10G H10H 108.6 . . ?
C10G C11G C12G 109.9(3) . . ?
C10G C11G H11G 109.7 . . ?
C12G C11G H11G 109.7 . . ?
C10G C11G H11H 109.7 . . ?
C12G C11G H11H 109.7 . . ?
H11G C11G H11H 108.2 . . ?
C13G C12G C11G 109.5(3) . . ?
C13G C12G H12G 109.8 . . ?
C11G C12G H12G 109.8 . . ?
C13G C12G H12H 109.8 . . ?
C11G C12G H12H 109.8 . . ?
H12G C12G H12H 108.2 . . ?
C12G C13G H13J 109.5 . . ?
C12G C13G H13K 109.5 . . ?
H13J C13G H13K 109.5 . . ?
C12G C13G H13L 109.5 . . ?
H13J C13G H13L 109.5 . . ?
H13K C13G H13L 109.5 . . ?
N2C C14C O2C 120.3(2) . . ?
N2C C14C C15C 122.4(2) . . ?
O2C C14C C15C 117.3(2) . . ?
N1C C15C O1C 120.6(2) . . ?
N1C C15C C14C 122.6(2) . . ?
O1C C15C C14C 116.8(2) . . ?
N1C C16C C21C 120.4(3) . . ?
N1C C16C C17C 120.4(2) . . ?
C21C C16C C17C 119.3(2) . . ?
N2C C17C C18C 119.2(3) . . ?
N2C C17C C16C 121.0(2) . . ?
C18C C17C C16C 119.8(3) . . ?
C19C C18C C17C 119.5(3) . . ?
C19C C18C H18C 120.2 . . ?
C17C C18C H18C 120.2 . . ?
C18C C19C C20C 121.5(3) . . ?
C18C C19C H19C 119.3 . . ?
C20C C19C H19C 119.3 . . ?
C21C C20C C19C 120.5(3) . . ?
C21C C20C H20C 119.8 . . ?
C19C C20C H20C 119.8 . . ?
O3C C21C C20C 117.7(3) . . ?
O3C C21C C16C 122.6(3) . . ?
C20C C21C C16C 119.5(3) . . ?
O3C C22C O3D 103.6(2) . . ?
O3C C22C H22C 111.0 . . ?
O3D C22C H22C 111.0 . . ?
O3C C22C H22D 111.0 . . ?
O3D C22C H22D 111.0 . . ?
H22C C22C H22D 109.0 . . ?
C15D N1D C16D 116.4(2) . . ?
C14D N2D C17D 116.5(2) . . ?
C15D O1D C5A 112.73(16) . . ?
C14D O2D C3D 118.15(16) . . ?
C18D O3D C22C 120.0(2) . . ?
C6D C1D C2D 123.0(2) . . ?
C6D C1D H1D 118.5 . . ?
C2D C1D H1D 118.5 . . ?
C3D C2D C1D 116.84(19) . . ?
C3D C2D C7D 120.0(2) . . ?
C1D C2D C7D 123.13(19) . . ?
C4D C3D C2D 122.5(2) . . ?
C4D C3D O2D 120.02(19) . . ?
C2D C3D O2D 117.31(19) . . ?
C3D C4D C5D 118.3(2) . . ?
C3D C4D H4D 120.9 . . ?
C5D C4D H4D 120.9 . . ?
C4D C5D C6D 122.9(2) . . ?
C4D C5D O1C 119.26(19) . . ?
C6D C5D O1C 117.7(2) . . ?
C5D C6D C1D 116.5(2) . . ?
C5D C6D C7C 120.59(19) . . ?
C1D C6D C7C 122.87(19) . . ?
C2D C7D C6A 108.62(16) . . ?
C2D C7D C8D 113.34(18) . . ?
C6A C7D C8D 112.98(17) . . ?
C2D C7D H7D 107.2 . . ?
C6A C7D H7D 107.2 . . ?
C8D C7D H7D 107.2 . . ?
C9D C8D C7D 112.91(19) . . ?
C9D C8D H8D1 109.0 . . ?
C7D C8D H8D1 109.0 . . ?
C9D C8D H8D2 109.0 . . ?
C7D C8D H8D2 109.0 . . ?
H8D1 C8D H8D2 107.8 . . ?
C8D C9D C10D 113.6(2) . . ?
C8D C9D H9D1 108.8 . . ?
C10D C9D H9D1 108.8 . . ?
C8D C9D H9D2 108.8 . . ?
C10D C9D H9D2 108.8 . . ?
H9D1 C9D H9D2 107.7 . . ?
C11D C10D C9D 112.9(2) . . ?
C11D C10D H10M 109.0 . . ?
C9D C10D H10M 109.0 . . ?
C11D C10D H10N 109.0 . . ?
C9D C10D H10N 109.0 . . ?
H10M C10D H10N 107.8 . . ?
C10D C11D C12D 113.5(3) . . ?
C10D C11D H11M 108.9 . . ?
C12D C11D H11M 108.9 . . ?
C10D C11D H11N 108.9 . . ?
C12D C11D H11N 108.9 . . ?
H11M C11D H11N 107.7 . . ?
C13D C12D C11D 114.1(4) . . ?
C13D C12D H12M 108.7 . . ?
C11D C12D H12M 108.7 . . ?
C13D C12D H12N 108.7 . . ?
C11D C12D H12N 108.7 . . ?
H12M C12D H12N 107.6 . . ?
C12D C13D H13M 109.5 . . ?
C12D C13D H13N 109.5 . . ?
H13M C13D H13N 109.5 . . ?
C12D C13D H13O 109.5 . . ?
H13M C13D H13O 109.5 . . ?
H13N C13D H13O 109.5 . . ?
N2D C14D O2D 120.4(2) . . ?
N2D C14D C15D 122.5(2) . . ?
O2D C14D C15D 117.0(2) . . ?
N1D C15D O1D 119.3(2) . . ?
N1D C15D C14D 123.1(2) . . ?
O1D C15D C14D 117.6(2) . . ?
N1D C16D C21D 119.2(3) . . ?
N1D C16D C17D 120.4(2) . . ?
C21D C16D C17D 120.3(3) . . ?
N2D C17D C16D 120.9(2) . . ?
N2D C17D C18D 120.1(3) . . ?
C16D C17D C18D 119.0(3) . . ?
O3D C18D C19D 118.0(3) . . ?
O3D C18D C17D 122.3(3) . . ?
C19D C18D C17D 119.4(3) . . ?
C18D C19D C20D 120.6(3) . . ?
C18D C19D H19D 119.7 . . ?
C20D C19D H19D 119.7 . . ?
C21D C20D C19D 121.5(3) . . ?
C21D C20D H20D 119.3 . . ?
C19D C20D H20D 119.3 . . ?
C20D C21D C16D 119.1(4) . . ?
C20D C21D H21D 120.4 . . ?
C16D C21D H21D 120.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.485(9) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9300 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9300 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9300 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
C7S H7S1 0.9600 . ?
C7S H7S2 0.9600 . ?
C7S H7S3 0.9600 . ?
C1V C7V 1.373(14) . ?
C1V C2V 1.3900 . ?
C1V C6V 1.3900 . ?
C2V C3V 1.3900 . ?
C2V H2V 0.9300 . ?
C3V C4V 1.3900 . ?
C3V H3V 0.9300 . ?
C4V C5V 1.3900 . ?
C4V H4V 0.9300 . ?
C5V C6V 1.3900 . ?
C5V H5V 0.9300 . ?
C6V H6V 0.9300 . ?
C7V H7V1 0.9600 . ?
C7V H7V2 0.9600 . ?
C7V H7V3 0.9600 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.449(15) . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9300 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9300 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9300 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9300 . ?
C6T H6T 0.9300 . ?
C7T H7T1 0.9600 . ?
C7T H7T2 0.9600 . ?
C7T H7T3 0.9600 . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R C7R 1.552(16) . ?
C2R C3R 1.3900 . ?
C2R H2R 0.9300 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9300 . ?
C4R C5R 1.3900 . ?
C4R H4R 0.9300 . ?
C5R C6R 1.3900 . ?
C5R H5R 0.9300 . ?
C6R H6R 0.9300 . ?
C7R H7R1 0.9600 . ?
C7R H7R2 0.9600 . ?
C7R H7R3 0.9600 . ?
N1A C15A 1.294(3) . ?
N1A C16A 1.374(3) . ?
N2A C14A 1.298(3) . ?
N2A C17A 1.380(3) . ?
O1A C15A 1.372(3) . ?
O1A C5B 1.401(3) . ?
O2A C14A 1.377(3) . ?
O2A C3A 1.413(3) . ?
O3A C21A 1.376(3) . ?
O3A C22A 1.413(3) . ?
C1A C6A 1.390(3) . ?
C1A C2A 1.394(3) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.393(3) . ?
C2A C7A 1.524(3) . ?
C3A C4A 1.380(3) . ?
C4A C5A 1.384(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.394(3) . ?
C5A O1D 1.412(3) . ?
C6A C7D 1.525(3) . ?
C7A C6B 1.525(3) . ?
C7A C8A 1.539(3) . ?
C7A H7A 0.9800 . ?
C8A C9A 1.512(4) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.534(4) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.503(5) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.545(6) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.482(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A C15A 1.424(3) . ?
C16A C17A 1.407(4) . ?
C16A C21A 1.422(4) . ?
C17A C18A 1.411(4) . ?
C18A C19A 1.364(5) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.406(5) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.360(4) . ?
C20A H20A 0.9300 . ?
C22A O3B 1.412(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
N1B C14B 1.295(3) . ?
N1B C16B 1.373(3) . ?
N2B C15B 1.294(3) . ?
N2B C17B 1.378(3) . ?
O1B C14B 1.373(3) . ?
O1B C5C 1.410(2) . ?
O2B C15B 1.368(3) . ?
O2B C3B 1.404(3) . ?
O3B C18B 1.374(3) . ?
C1B C6B 1.393(3) . ?
C1B C2B 1.397(3) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.393(3) . ?
C2B C7B 1.520(3) . ?
C3B C4B 1.381(3) . ?
C4B C5B 1.377(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.400(3) . ?
C7B C6C 1.524(3) . ?
C7B C8B 1.533(3) . ?
C7B H7B 0.9800 . ?
C8B C9B 1.507(4) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10F 1.513(4) . ?
C9B C10B 1.513(4) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.513(3) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.510(8) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.503(3) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C10F C11F 1.575(11) . ?
C10F H10Q 0.9700 . ?
C10F H10P 0.9700 . ?
C11F C12F 1.499(3) . ?
C11F H11P 0.9700 . ?
C11F H11Q 0.9700 . ?
C12F C13F 1.500(3) . ?
C12F H12P 0.9700 . ?
C12F H12Q 0.9700 . ?
C13F H13P 0.9600 . ?
C13F H13Q 0.9600 . ?
C13F H13U 0.9600 . ?
C14B C15B 1.428(3) . ?
C16B C21B 1.408(3) . ?
C16B C17B 1.417(4) . ?
C17B C18B 1.417(3) . ?
C18B C19B 1.373(4) . ?
C19B C20B 1.397(5) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.359(4) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
N1C C15C 1.291(3) . ?
N1C C16C 1.376(3) . ?
N2C C14C 1.293(3) . ?
N2C C17C 1.372(4) . ?
O1C C15C 1.367(3) . ?
O1C C5D 1.403(3) . ?
O2C C14C 1.375(3) . ?
O2C C3C 1.413(2) . ?
O3C C21C 1.369(4) . ?
O3C C22C 1.401(3) . ?
C1C C6C 1.393(3) . ?
C1C C2C 1.396(3) . ?
C1C H1C 0.9300 . ?
C2C C3C 1.392(3) . ?
C2C C7C 1.529(3) . ?
C3C C4C 1.384(3) . ?
C4C C5C 1.381(3) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.391(3) . ?
C7C C6D 1.523(3) . ?
C7C C8C 1.532(3) . ?
C7C H7C 0.9800 . ?
C8C C9G 1.514(5) . ?
C8C C9C 1.514(5) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C9C C10C 1.620(7) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.499(3) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C C12C 1.464(9) . ?
C11C H11E 0.9700 . ?
C11C H11F 0.9700 . ?
C12C C13C 1.456(12) . ?
C12C H12E 0.9700 . ?
C12C H12F 0.9700 . ?
C13C H13G 0.9600 . ?
C13C H13H 0.9600 . ?
C13C H13I 0.9600 . ?
C9G C10G 1.503(3) . ?
C9G H9G1 0.9700 . ?
C9G H9G2 0.9700 . ?
C10G C11G 1.496(3) . ?
C10G H10G 0.9700 . ?
C10G H10H 0.9700 . ?
C11G C12G 1.502(3) . ?
C11G H11G 0.9700 . ?
C11G H11H 0.9700 . ?
C12G C13G 1.499(3) . ?
C12G H12G 0.9700 . ?
C12G H12H 0.9700 . ?
C13G H13J 0.9600 . ?
C13G H13K 0.9600 . ?
C13G H13L 0.9600 . ?
C14C C15C 1.430(3) . ?
C16C C21C 1.413(4) . ?
C16C C17C 1.416(4) . ?
C17C C18C 1.410(4) . ?
C18C C19C 1.356(5) . ?
C18C H18C 0.9300 . ?
C19C C20C 1.402(5) . ?
C19C H19C 0.9300 . ?
C20C C21C 1.375(4) . ?
C20C H20C 0.9300 . ?
C22C O3D 1.410(4) . ?
C22C H22C 0.9700 . ?
C22C H22D 0.9700 . ?
N1D C15D 1.289(3) . ?
N1D C16D 1.382(4) . ?
N2D C14D 1.293(3) . ?
N2D C17D 1.376(3) . ?
O1D C15D 1.381(3) . ?
O2D C14D 1.366(3) . ?
O2D C3D 1.402(3) . ?
O3D C18D 1.371(4) . ?
C1D C6D 1.395(3) . ?
C1D C2D 1.397(3) . ?
C1D H1D 0.9300 . ?
C2D C3D 1.394(3) . ?
C2D C7D 1.522(3) . ?
C3D C4D 1.376(3) . ?
C4D C5D 1.378(3) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.393(3) . ?
C7D C8D 1.534(3) . ?
C7D H7D 0.9800 . ?
C8D C9D 1.527(3) . ?
C8D H8D1 0.9700 . ?
C8D H8D2 0.9700 . ?
C9D C10D 1.538(3) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D C11D 1.486(4) . ?
C10D H10M 0.9700 . ?
C10D H10N 0.9700 . ?
C11D C12D 1.544(5) . ?
C11D H11M 0.9700 . ?
C11D H11N 0.9700 . ?
C12D C13D 1.448(6) . ?
C12D H12M 0.9700 . ?
C12D H12N 0.9700 . ?
C13D H13M 0.9600 . ?
C13D H13N 0.9600 . ?
C13D H13O 0.9600 . ?
C14D C15D 1.421(3) . ?
C16D C21D 1.398(4) . ?
C16D C17D 1.410(4) . ?
C17D C18D 1.412(4) . ?
C18D C19D 1.376(5) . ?
C19D C20D 1.384(6) . ?
C19D H19D 0.9300 . ?
C20D C21D 1.368(5) . ?
C20D H20D 0.9300 . ?
C21D H21D 0.9300 . ?
