#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:34:37 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127626.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_4127626
loop_
_publ_author_name
'Song, Xiaohui'
'Zhang, Mingxing'
'Chen, Cong'
'Duan, Jingui'
'Zhang, Wenwei'
'Pan, Yi'
'Bai, Junfeng'
_publ_section_title
;
 Pure-Supramolecular-Linker Approach to Highly Connected Metal-Organic
 Frameworks for CO₂ Capture.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14539
_journal_page_last               14543
_journal_paper_doi               10.1021/jacs.9b07422
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C35 H15 N3 O20 Sc3'
_chemical_formula_sum            'C35 H15 N3 O20 Sc3'
_chemical_formula_weight         932.56
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.121(8)
_cell_length_b                   27.121(8)
_cell_length_c                   17.508(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.28
_cell_volume                     11153(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2382
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.819
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.1623
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4097
_refine_ls_wR_factor_ref         0.4305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4676
_reflns_number_total             7025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07422_si_002.cif
_cod_data_source_block           pp_a_sq
_cod_original_cell_volume        11153(8)
_cod_database_code               4127626
_shelx_shelxl_version_number     2014/7
_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, 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
Sc1 Sc 0.77514(3) 0.55028(7) 0.47829(10) 0.0309(5) Uani 1 2 d S T P
Sc2 Sc 0.84955(4) 0.69911(9) 0.44194(12) 0.0473(6) Uani 1 2 d S T P
Sc3 Sc 0.80104(6) 0.60207(12) 0.29182(13) 0.0647(8) Uani 1 2 d DS T P
O1 O 0.80721(14) 0.6144(3) 0.4041(4) 0.0391(16) Uani 1 2 d S TU P
O2 O 0.8944(2) 0.6805(2) 0.5244(3) 0.0584(15) Uani 1 1 d . U .
O3 O 0.84859(18) 0.58826(18) 0.5509(3) 0.0357(11) Uani 1 1 d . U .
O4 O 1.0822(2) 0.8037(3) 0.6350(4) 0.0622(16) Uani 1 1 d . U .
O5 O 1.1123(3) 0.7713(3) 0.7304(3) 0.0681(18) Uani 1 1 d . U .
O6 O 0.8204(4) 0.5379(4) 0.3048(4) 0.110(3) Uani 1 1 d . U .
O7 O 0.80723(18) 0.5025(2) 0.4210(3) 0.0369(11) Uani 1 1 d . U .
O8 O 0.9957(9) 0.6187(7) 0.8789(10) 0.225(5) Uani 1 1 d . U .
O9 O 0.9458(8) 0.5326(6) 0.1171(9) 0.225(5) Uani 1 1 d D U .
C1 C 0.8873(3) 0.6377(3) 0.5610(4) 0.0364(16) Uani 1 1 d . U .
C2 C 0.9289(3) 0.6475(4) 0.6201(5) 0.055(2) Uani 1 1 d . U .
C3 C 0.9801(3) 0.7017(3) 0.6248(4) 0.0463(18) Uani 1 1 d . U .
H3 H 0.9866 0.7300 0.5895 0.056 Uiso 1 1 d R U .
C4 C 1.0195(4) 0.7118(4) 0.6796(5) 0.062(2) Uani 1 1 d . U .
C5 C 1.0096(3) 0.6699(4) 0.7344(5) 0.055(2) Uani 1 1 d . U .
H5 H 1.0363 0.6769 0.7724 0.066 Uiso 1 1 d R U .
C6 C 0.9596(3) 0.6162(4) 0.7293(5) 0.055(2) Uani 1 1 d . U .
C7 C 0.9206(3) 0.6067(3) 0.6735(4) 0.0450(18) Uani 1 1 d . U .
H7 H 0.8874 0.5715 0.6708 0.054 Uiso 1 1 d R U .
C8 C 1.0759(4) 0.7677(4) 0.6811(5) 0.061(2) Uani 1 1 d . U .
C9 C 0.9694(7) 0.5801(7) 0.8415(10) 0.116(5) Uani 1 1 d . U .
N2 N 0.8822(7) 0.4411(4) 0.1348(12) 0.139(6) Uani 1 2 d DS TU P
H2A H 0.8605 0.4097 0.1059 0.167 Uiso 0.5 1 d R U P
C15 C 0.8712(11) 0.4356(6) 0.2121(16) 0.147(2) Uani 1 2 d S TU P
C16 C 0.8586(4) 0.4736(4) 0.2461(5) 0.065(2) Uani 1 1 d . U .
H16 H 0.8646 0.5063 0.2206 0.078 Uiso 1 1 d R U .
C17 C 0.8362(4) 0.4607(4) 0.3193(5) 0.063(2) Uani 1 1 d . U .
C18 C 0.8273(2) 0.41364(10) 0.3571(3) 0.059(3) Uani 1 2 d S TU P
H18 H 0.8159 0.4081 0.4080 0.071 Uiso 1 2 d R U P
C10 C 0.9473(2) 0.47381(10) 0.8470(3) 0.101(4) Uani 1 2 d DR TU P
C11 C 0.9530(2) 0.52443(10) 0.8874(3) 0.124(5) Uani 1 1 d DR U .
C12 C 0.9434(2) 0.52020(10) 0.9657(3) 0.069(5) Uani 0.5 1 d DR U P
H12A H 0.9471 0.5523 0.9938 0.083 Uiso 0.5 1 d R U P
C13 C 0.9284(2) 0.46949(10) 1.0034(3) 0.100(6) Uani 0.5 1 d DR U P
C20 C 0.9230(2) 0.42302(10) 0.9627(3) 0.20(2) Uani 0.5 1 d DR U P
H20A H 0.9126 0.3880 0.9888 0.244 Uiso 0.5 1 d R U P
C21 C 0.9326(2) 0.42725(10) 0.8844(3) 0.101(4) Uani 0.5 1 d DR U P
C19 C 0.8200(2) 0.50399(10) 0.3552(3) 0.069(3) Uani 1 1 d R U .
N1 N 0.9517(2) 0.57404(10) 0.7828(3) 0.072(2) Uani 1 1 d R U .
H1A H 0.9320 0.5388 0.7630 0.087 Uiso 1 1 d R U .
C14 C 0.9201(8) 0.4854(7) 0.0851(9) 0.147(2) Uani 1 1 d D U .
O2W O 0.8913(6) 0.7827(12) 0.4764(16) 0.280(13) Uani 1 2 d S TU P
O1W O 0.7425(8) 0.4849(16) 0.5536(17) 0.336(11) Uani 1 2 d S TU P
H1WA H 0.7270 0.4551 0.5285 0.503 Uiso 1 2 d R U P
O3W O 0.7961(8) 0.5922(16) 0.1853(10) 0.336(11) Uani 1 2 d DS TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Sc Sc 0.2519 0.3716 '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
O1W Sc1 O1 179.9(8) . .
O1W Sc1 O7 84.7(7) . .
O1 Sc1 O7 95.20(19) . .
O1W Sc1 O7 84.7(7) . 12_655
O1 Sc1 O7 95.20(19) . 12_655
O7 Sc1 O7 90.5(2) . 12_655
O1W Sc1 O3 85.9(7) . 12_655
O1 Sc1 O3 94.13(19) . 12_655
O7 Sc1 O3 170.51(19) . 12_655
O7 Sc1 O3 90.42(17) 12_655 12_655
O1W Sc1 O3 85.9(7) . .
O1 Sc1 O3 94.13(19) . .
O7 Sc1 O3 90.42(17) . .
O7 Sc1 O3 170.5(2) 12_655 .
O3 Sc1 O3 87.2(3) 12_655 .
O1W Sc1 H1WA 19.2 . .
O1 Sc1 H1WA 160.7 . .
O7 Sc1 H1WA 71.8 . .
O7 Sc1 H1WA 71.3 12_655 .
O3 Sc1 H1WA 99.5 12_655 .
O3 Sc1 H1WA 100.1 . .
O2W Sc2 O1 178.7(8) . .
O2W Sc2 O2 89.8(6) . .
O1 Sc2 O2 91.2(2) . .
O2W Sc2 O2 89.8(6) . 12_655
O1 Sc2 O2 91.2(2) . 12_655
O2 Sc2 O2 88.4(3) . 12_655
O2W Sc2 O4 87.1(6) . 8_566
O1 Sc2 O4 92.0(2) . 8_566
O2 Sc2 O4 175.8(3) . 8_566
O2 Sc2 O4 88.8(2) 12_655 8_566
O2W Sc2 O4 87.1(6) . 5_766
O1 Sc2 O4 92.0(2) . 5_766
O2 Sc2 O4 88.7(2) . 5_766
O2 Sc2 O4 175.8(3) 12_655 5_766
O4 Sc2 O4 93.9(3) 8_566 5_766
O3W Sc3 O1 178.7(13) . .
O3W Sc3 O6 91.1(9) . 12_655
O1 Sc3 O6 89.9(3) . 12_655
O3W Sc3 O6 91.1(9) . .
O1 Sc3 O6 89.9(3) . .
O6 Sc3 O6 85.0(6) 12_655 .
O3W Sc3 O5 84.0(8) . 5_766
O1 Sc3 O5 95.2(2) . 5_766
O6 Sc3 O5 171.9(4) 12_655 5_766
O6 Sc3 O5 88.7(3) . 5_766
O3W Sc3 O5 84.0(8) . 8_566
O1 Sc3 O5 95.2(2) . 8_566
O6 Sc3 O5 88.6(3) 12_655 8_566
O6 Sc3 O5 171.9(4) . 8_566
O5 Sc3 O5 97.2(4) 5_766 8_566
Sc1 O1 Sc3 122.4(4) . .
Sc1 O1 Sc2 120.8(3) . .
Sc3 O1 Sc2 116.8(3) . .
C1 O2 Sc2 137.1(5) . .
C1 O3 Sc1 133.5(4) . .
C8 O4 Sc2 128.8(6) . 9_656
C8 O5 Sc3 125.2(5) . 9_656
C19 O6 Sc3 140.5(5) . .
C19 O7 Sc1 129.0(3) . .
O3 C1 O2 125.9(7) . .
O3 C1 C2 117.5(6) . .
O2 C1 C2 116.7(7) . .
C7 C2 C3 118.0(7) . .
C7 C2 C1 122.4(7) . .
C3 C2 C1 119.5(7) . .
C4 C3 C2 120.6(8) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.4(8) . .
C3 C4 C8 120.7(9) . .
C5 C4 C8 118.9(8) . .
C4 C5 C6 119.1(7) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.7(7) . .
C7 C6 N1 122.2(7) . .
C5 C6 N1 118.1(7) . .
C6 C7 C2 122.2(7) . .
C6 C7 H7 119.4 . .
C2 C7 H7 118.4 . .
O4 C8 O5 126.7(8) . .
O4 C8 C4 117.1(9) . .
O5 C8 C4 116.2(9) . .
N1 C9 O8 134.0(17) . .
N1 C9 C11 116.1(14) . .
O8 C9 C11 109.8(15) . .
N1 C9 C21 104.5(12) . 11
O8 C9 C21 120.5(15) . 11
C11 C9 C21 13.80(18) . 11
C15 N2 C14 135.9(16) . 11
C15 N2 C14 135.9(16) . .
C14 N2 C14 57.7(16) 11 .
C15 N2 H2A 116.2 . .
C14 N2 H2A 73.5 11 .
C14 N2 H2A 107.8 . .
C16 C15 C16 122(2) 11 .
C16 C15 N2 117.8(11) 11 .
C16 C15 N2 117.8(11) . .
C15 C16 C17 116.9(13) . .
C15 C16 H16 121.1 . .
C17 C16 H16 122.0 . .
C18 C17 C16 122.8(8) . .
C18 C17 C19 121.6(7) . .
C16 C17 C19 115.5(7) . .
C17 C18 C17 118.0(8) . 11
C17 C18 H18 120.7 . .
C17 C18 H18 121.2 11 .
C21 C10 C21 110.1 . 11
C21 C10 C11 20.9 . 11
C21 C10 C11 120.0 11 11
C21 C10 C11 120.0 . .
C21 C10 C11 21.0 11 .
C11 C10 C11 122.1 11 .
C21 C11 C12 87.4 11 .
C21 C11 C10 58.9 11 .
C12 C11 C10 117.8 . .
C21 C11 C20 66.1 11 11
C12 C11 C20 21.4 . 11
C10 C11 C20 103.0 . 11
C21 C11 C9 122.4(6) 11 .
C12 C11 C9 122.5(7) . .
C10 C11 C9 119.8(7) . .
C20 C11 C9 134.4(7) 11 .
C20 C12 C13 53.9 11 .
C20 C12 C11 92.5 11 .
C13 C12 C11 120.0 . .
C20 C12 C21 71.0 11 11
C13 C12 C21 105.6 . 11
C11 C12 C21 21.5 . 11
C20 C12 C13 54.1 11 11
C13 C12 C13 5.4 . 11
C11 C12 C13 114.9 . 11
C21 C12 C13 101.4 11 11
C20 C12 H12A 123.2 11 .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C21 C12 H12A 131.4 11 .
C13 C12 H12A 125.0 11 .
C13 C13 C20 141.2 11 11
C13 C13 C20 31.3 11 .
C20 C13 C20 109.9 11 .
C13 C13 C12 147.4 11 .
C20 C13 C12 22.8 11 .
C20 C13 C12 120.0 . .
C13 C13 C14 110.6(6) 11 1_556
C20 C13 C14 106.5(7) 11 1_556
C20 C13 C14 139.8(6) . 1_556
C12 C13 C14 100.1(6) . 1_556
C13 C13 C12 27.1 11 11
C20 C13 C12 118.0 11 11
C20 C13 C12 18.9 . 11
C12 C13 C12 120.3 . 11
C14 C13 C12 135.5(7) 1_556 11
C13 C13 C14 60.1(6) 11 11_556
C20 C13 C14 154.9(6) 11 11_556
C20 C13 C14 90.2(6) . 11_556
C12 C13 C14 149.0(6) . 11_556
C14 C13 C14 50.4(12) 1_556 11_556
C12 C13 C14 85.8(6) 11 11_556
C12 C20 C13 103.3 11 11
C12 C20 C13 107.0 11 .
C13 C20 C13 7.5 11 .
C12 C20 C21 86.9 11 .
C13 C20 C21 126.8 11 .
C13 C20 C21 120.0 . .
C12 C20 C11 66.1 11 11
C13 C20 C11 128.1 11 11
C13 C20 C11 123.1 . 11
C21 C20 C11 20.8 . 11
C12 C20 H20A 76.1 11 .
C13 C20 H20A 113.1 11 .
C13 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C11 C20 H20A 112.8 11 .
C11 C21 C10 100.2 11 .
C11 C21 C20 93.2 11 .
C10 C21 C20 122.2 . .
C11 C21 C12 71.1 11 11
C10 C21 C12 126.0 . 11
C20 C21 C12 22.2 . 11
C11 C21 C9 43.8(5) 11 11
C10 C21 C9 109.7(5) . 11
C20 C21 C9 118.1(6) . 11
C12 C21 C9 99.4(6) 11 11
O7 C19 O6 126.2(4) . .
O7 C19 C17 122.9(4) . .
O6 C19 C17 110.9(6) . .
C9 N1 C6 128.0(9) . .
C9 N1 H1A 119.8 . .
C6 N1 H1A 112.0 . .
O9 C14 C14 138.6(13) . 11
O9 C14 N2 113.0(14) . .
C14 C14 N2 61.2(8) 11 .
O9 C14 C13 128.3(16) . 1_554
C14 C14 C13 69.4(6) 11 1_554
N2 C14 C13 118.5(14) . 1_554
O9 C14 C13 134.7(16) . 11_554
C14 C14 C13 60.1(6) 11 11_554
N2 C14 C13 111.0(13) . 11_554
C13 C14 C13 9.32(10) 1_554 11_554
Sc1 O1W H1WA 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 O1W 2.02(3) .
Sc1 O1 1.989(7) .
Sc1 O7 2.138(5) .
Sc1 O7 2.138(5) 12_655
Sc1 O3 2.143(4) 12_655
Sc1 O3 2.143(4) .
Sc1 H1WA 2.4019 .
Sc2 O2W 2.05(3) .
Sc2 O1 2.097(7) .
Sc2 O2 2.105(6) .
Sc2 O2 2.105(6) 12_655
Sc2 O4 2.118(6) 8_566
Sc2 O4 2.118(6) 5_766
Sc3 O3W 1.879(17) .
Sc3 O1 1.987(7) .
Sc3 O6 2.067(9) 12_655
Sc3 O6 2.067(9) .
Sc3 O5 2.104(6) 5_766
Sc3 O5 2.104(6) 8_566
O2 C1 1.254(8) .
O3 C1 1.235(8) .
O4 C8 1.212(11) .
O4 Sc2 2.118(6) 9_656
O5 C8 1.278(12) .
O5 Sc3 2.104(6) 9_656
O6 C19 1.270(9) .
O7 C19 1.197(6) .
O8 C9 1.14(2) .
O9 C14 1.244(14) .
C1 C2 1.453(10) .
C2 C7 1.379(11) .
C2 C3 1.434(11) .
C3 C4 1.359(11) .
C3 H3 0.9300 .
C4 C5 1.408(12) .
C4 C8 1.523(13) .
C5 C6 1.411(11) .
C5 H5 0.9299 .
C6 C7 1.366(10) .
C6 N1 1.411(9) .
C7 H7 0.9301 .
C9 N1 1.110(17) .
C9 C11 1.565(14) .
C9 C21 1.909(16) 11
N2 C15 1.38(3) .
N2 C14 1.422(14) 11
N2 C14 1.422(14) .
N2 H2A 0.9082 .
C15 C16 1.374(16) 11
C15 C16 1.374(16) .
C16 C17 1.385(12) .
C16 H16 0.9299 .
C17 C18 1.348(9) .
C17 C19 1.576(10) .
C18 C17 1.348(9) 11
C18 H18 0.9301 .
C10 C21 1.2955 .
C10 C21 1.2888 11
C10 C11 1.4886 11
C10 C11 1.4816 .
C11 C21 0.5392 11
C11 C12 1.3901 .
C11 C20 1.5186 11
C12 C20 0.5543 11
C12 C13 1.3901 .
C12 C21 1.4682 11
C12 C13 1.6402 11
C12 H12A 0.9600 .
C13 C13 0.2880 11
C13 C20 1.1535 11
C13 C20 1.3897 .
C13 C14 1.542(16) 1_556
C13 C12 1.6403 11
C13 C14 1.665(16) 11_556
C20 C12 0.5544 11
C20 C13 1.1535 11
C20 C21 1.3901 .
C20 C11 1.5187 11
C20 H20A 0.9601 .
C21 C11 0.5392 11
C21 C12 1.4682 11
C21 C9 1.909(16) 11
N1 H1A 0.9000 .
C14 C14 1.37(3) 11
C14 C13 1.542(16) 1_554
C14 C13 1.665(16) 11_554
O1W H1WA 0.8270 .
