#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:05:18 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246819.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_7246819
loop_
_publ_author_name
'Ning, Shigang'
'Yan, Bingcheng'
'Wu, Junrong'
'Chen, Sen'
'Chen, Weipeng'
'Tian, Hongju'
'Zhang, Shaowei'
_publ_section_title
;
 A stable 2D luminescent metal--organic framework as a highly sensitive
 sensor for Fe3+ and Cr2O72−/CrO42− in water
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3539
_journal_page_last               3547
_journal_paper_doi               10.1039/D3CE00370A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.5(C72 H64 Cd6 N8 O54), 2(H2 O), 2(H2O)'
_chemical_formula_sum            'C36 H40 Cd3 N4 O31'
_chemical_formula_weight         1361.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-07 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.411(2)
_cell_length_b                   16.5319(15)
_cell_length_c                   13.6853(13)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.38
_cell_volume                     4677.0(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11044
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8915.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       Block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0413
_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)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3082
_reflns_number_total             4094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00370a2.cif
_cod_data_source_block           z20210202a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246819.cif.
;
_cod_database_code               7246819
_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.
;
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O14-H14A = O14-H14B
 0.85 with sigma of 0.02
3. Rigid bond restraints
 Cd1, O12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cd2, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Fixed Sof: H12A(0.5) H12B(0.5) O16(0.5) O17(0.5)
6.a Free rotating group:
 O15(H15A,H15B)
6.b Rotating group:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C4(H4), C6(H6), C12(H12), C14(H14), C16(H16)
6.d Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cd1 Cd 0.500000 0.18367(3) 0.750000 0.04281(19) Uani 1 2 d S TU P . .
Cd2 Cd 0.04315(2) 1.09811(2) 0.52914(3) 0.03835(16) Uani 1 1 d . U . . .
O1 O 0.42529(16) 0.2934(2) 0.7216(3) 0.0472(10) Uani 1 1 d . . . . .
O2 O 0.38554(16) 0.1718(2) 0.6868(3) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.14915(17) 0.1346(2) 0.5736(3) 0.0547(11) Uani 1 1 d . . . . .
O4 O 0.08266(17) 0.2369(2) 0.5474(3) 0.0564(11) Uani 1 1 d . . . . .
O5 O 0.05421(17) 0.8397(2) 0.4991(3) 0.0605(12) Uani 1 1 d . . . . .
O6 O 0.07363(18) 0.9653(2) 0.5437(4) 0.0674(13) Uani 1 1 d . U . . .
O7 O 0.3824(2) 0.9601(3) 0.6991(5) 0.0925(19) Uani 1 1 d . . . . .
O8 O 0.30653(19) 1.0489(2) 0.6434(4) 0.0763(15) Uani 1 1 d . . . . .
H8 H 0.336440 1.080162 0.666683 0.114 Uiso 1 1 calc GR . . . .
O9 O 0.32567(17) 0.5434(2) 0.6694(3) 0.0470(10) Uani 1 1 d . . . . .
O10 O 0.17044(19) 0.6251(2) 0.5994(4) 0.0684(14) Uani 1 1 d . . . . .
O11 O 0.5121(3) 0.1792(3) 0.5882(3) 0.0772(14) Uani 1 1 d . . . . .
H11A H 0.538894 0.217661 0.577648 0.116 Uiso 1 1 d GR . . . .
H11B H 0.475186 0.191542 0.542809 0.116 Uiso 1 1 d GR . . . .
O12 O 0.500000 0.0443(3) 0.750000 0.0613(15) Uani 1 2 d S TU P . .
H12A H 0.475180 0.020799 0.689517 0.092 Uiso 0.5 1 d GR . . . .
H12B H 0.479601 0.020799 0.796434 0.092 Uiso 0.5 1 d GR . . . .
O13 O 0.0408(2) 1.0750(3) 0.3646(3) 0.0646(12) Uani 1 1 d . . . . .
H13A H 0.059321 1.028846 0.358073 0.097 Uiso 1 1 d GR . . . .
H13B H 0.064714 1.110431 0.343404 0.097 Uiso 1 1 d GR . . . .
O14 O 0.0513(2) 1.0752(4) 0.6979(4) 0.0740(14) Uani 1 1 d D . . . .
H14A H 0.084(3) 1.047(5) 0.724(6) 0.13(4) Uiso 1 1 d D . . . .
H14B H 0.051(3) 1.117(2) 0.733(4) 0.05(2) Uiso 1 1 d D . . . .
N1 N 0.22770(19) 0.4827(2) 0.6205(3) 0.0395(11) Uani 1 1 d . . . . .
H1 H 0.187314 0.495065 0.602117 0.047 Uiso 1 1 calc R . . . .
N2 N 0.26676(19) 0.6919(2) 0.6352(3) 0.0317(9) Uani 1 1 d . . . . .
H2 H 0.307867 0.684017 0.653403 0.038 Uiso 1 1 calc R . . . .
C1 C 0.3109(2) 0.2827(3) 0.6578(3) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.2575(2) 0.2325(3) 0.6290(3) 0.0303(11) Uani 1 1 d . . . . .
H2A H 0.263253 0.176747 0.630398 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1955(2) 0.2643(3) 0.5981(3) 0.0285(10) Uani 1 1 d . . . . .
C4 C 0.1872(2) 0.3475(3) 0.5950(4) 0.0336(11) Uani 1 1 d . . . . .
H4 H 0.145819 0.369191 0.574061 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2403(2) 0.3985(3) 0.6228(4) 0.0306(11) Uani 1 1 d . . . . .
C6 C 0.3022(2) 0.3670(3) 0.6541(4) 0.0324(11) Uani 1 1 d . . . . .
H6 H 0.337685 0.401354 0.672629 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3771(2) 0.2480(3) 0.6901(4) 0.0355(12) Uani 1 1 d . . . . .
C8 C 0.1393(2) 0.2087(3) 0.5723(4) 0.0366(12) Uani 1 1 d . . . . .
C9 C 0.2668(2) 0.5454(3) 0.6414(4) 0.0326(11) Uani 1 1 d . . . . .
C10 C 0.2292(2) 0.6256(3) 0.6230(4) 0.0372(12) Uani 1 1 d . . . . .
C11 C 0.2459(2) 0.7732(3) 0.6212(4) 0.0306(11) Uani 1 1 d . . . . .
C12 C 0.1810(2) 0.7945(3) 0.5851(4) 0.0327(11) Uani 1 1 d . . . . .
H12 H 0.149577 0.754394 0.568517 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1630(2) 0.8756(3) 0.5737(4) 0.0300(11) Uani 1 1 d . . . . .
C14 C 0.2098(2) 0.9358(3) 0.5983(4) 0.0338(11) Uani 1 1 d . . . . .
H14 H 0.197710 0.989964 0.591390 0.041 Uiso 1 1 calc R . . . .
C15 C 0.2746(2) 0.9147(3) 0.6333(4) 0.0292(11) Uani 1 1 d . . . . .
C16 C 0.2920(2) 0.8329(3) 0.6449(4) 0.0354(12) Uani 1 1 d . . . . .
H16 H 0.335322 0.818774 0.668941 0.042 Uiso 1 1 calc R . . . .
C17 C 0.0928(3) 0.8950(3) 0.5363(4) 0.0386(13) Uani 1 1 d . . . . .
C18 C 0.3265(2) 0.9761(3) 0.6600(4) 0.0409(13) Uani 1 1 d . . . . .
O15 O 0.4177(3) 0.7110(4) 0.6819(5) 0.0966(18) Uani 1 1 d . . . . .
H15A H 0.430411 0.742301 0.732310 0.145 Uiso 1 1 d G . . . .
H15B H 0.444458 0.712677 0.645695 0.145 Uiso 1 1 d G . . . .
O16 O 0.0700(4) 0.5003(6) 0.5307(10) 0.107(4) Uani 0.5 1 d . . . . .
O17 O 0.4699(6) 0.8362(7) 0.8226(10) 0.116(4) Uani 0.5 1 d . . . . .
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1 80.84(16) 2_656 . ?
O1 Cd1 O2 134.78(12) . 2_656 ?
O1 Cd1 O2 134.78(12) 2_656 . ?
O1 Cd1 O2 54.58(11) . . ?
O1 Cd1 O2 54.58(11) 2_656 2_656 ?
O2 Cd1 O2 170.60(16) 2_656 . ?
O11 Cd1 O1 86.68(16) . 2_656 ?
O11 Cd1 O1 86.68(16) 2_656 . ?
O11 Cd1 O1 96.13(15) 2_656 2_656 ?
O11 Cd1 O1 96.13(15) . . ?
O11 Cd1 O2 89.08(16) . 2_656 ?
O11 Cd1 O2 90.62(16) . . ?
O11 Cd1 O2 90.62(16) 2_656 2_656 ?
O11 Cd1 O2 89.08(16) 2_656 . ?
O11 Cd1 O11 176.3(2) . 2_656 ?
O11 Cd1 O12 88.16(12) 2_656 . ?
O11 Cd1 O12 88.16(12) . . ?
O12 Cd1 O1 139.58(8) . . ?
O12 Cd1 O1 139.58(8) . 2_656 ?
O12 Cd1 O2 85.30(8) . . ?
O12 Cd1 O2 85.30(8) . 2_656 ?
O3 Cd2 O4 55.01(13) 1_565 1_565 ?
O3 Cd2 O6 89.38(14) 1_565 . ?
O3 Cd2 O14 88.05(17) 1_565 . ?
O3 Cd2 C8 27.19(14) 1_565 1_565 ?
O4 Cd2 C8 27.83(13) 1_565 1_565 ?
O5 Cd2 O3 137.35(14) 5_576 1_565 ?
O5 Cd2 O4 82.51(14) 5_576 1_565 ?
O5 Cd2 O6 132.87(14) 5_576 . ?
O5 Cd2 O13 97.20(17) 5_576 . ?
O5 Cd2 O14 94.10(19) 5_576 . ?
O5 Cd2 C8 110.22(15) 5_576 1_565 ?
O6 Cd2 O4 144.37(14) . 1_565 ?
O6 Cd2 O14 79.0(2) . . ?
O6 Cd2 C8 116.54(15) . 1_565 ?
O13 Cd2 O3 94.14(16) . 1_565 ?
O13 Cd2 O4 100.19(15) . 1_565 ?
O13 Cd2 O6 81.78(17) . . ?
O13 Cd2 O14 160.6(2) . . ?
O13 Cd2 C8 98.55(15) . 1_565 ?
O14 Cd2 O4 96.8(2) . 1_565 ?
O14 Cd2 C8 92.18(18) . 1_565 ?
C7 O1 Cd1 93.3(3) . . ?
C7 O2 Cd1 92.8(3) . . ?
C8 O3 Cd2 96.0(3) . 1_545 ?
C8 O4 Cd2 87.9(3) . 1_545 ?
C17 O5 Cd2 102.7(3) . 5_576 ?
C17 O6 Cd2 169.3(4) . . ?
C18 O8 H8 109.5 . . ?
Cd1 O11 H11A 111.9 . . ?
Cd1 O11 H11B 111.3 . . ?
H11A O11 H11B 102.4 . . ?
Cd1 O12 H12A 114.3 . . ?
Cd1 O12 H12B 114.3 . . ?
H12A O12 H12B 99.7 . . ?
Cd2 O13 H13A 110.8 . . ?
Cd2 O13 H13B 110.7 . . ?
H13A O13 H13B 103.3 . . ?
Cd2 O14 H14A 110(6) . . ?
Cd2 O14 H14B 115(4) . . ?
H14A O14 H14B 111(8) . . ?
C5 N1 H1 114.3 . . ?
C9 N1 H1 114.3 . . ?
C9 N1 C5 131.5(4) . . ?
C10 N2 H2 116.6 . . ?
C10 N2 C11 126.9(4) . . ?
C11 N2 H2 116.6 . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 C7 120.4(4) . . ?
C6 C1 C7 120.2(4) . . ?
C1 C2 H2A 119.5 . . ?
C1 C2 C3 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C8 119.4(4) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C8 121.3(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 117.1(4) . . ?
C6 C5 N1 122.5(4) . . ?
C6 C5 C4 120.4(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 119.3(4) . . ?
O1 C7 C1 120.3(4) . . ?
O2 C7 C1 120.4(4) . . ?
O3 C8 Cd2 56.8(3) . 1_545 ?
O3 C8 O4 121.1(5) . . ?
O3 C8 C3 119.0(4) . . ?
O4 C8 Cd2 64.3(3) . 1_545 ?
O4 C8 C3 119.9(5) . . ?
C3 C8 Cd2 175.8(4) . 1_545 ?
O9 C9 N1 126.5(4) . . ?
O9 C9 C10 122.0(4) . . ?
N1 C9 C10 111.5(4) . . ?
O10 C10 N2 125.8(5) . . ?
O10 C10 C9 119.9(5) . . ?
N2 C10 C9 114.3(4) . . ?
C12 C11 N2 122.6(4) . . ?
C16 C11 N2 117.9(4) . . ?
C16 C11 C12 119.4(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C17 118.0(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C17 121.8(4) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 C18 122.1(4) . . ?
C16 C15 C18 118.4(4) . . ?
C11 C16 C15 120.9(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.5 . . ?
O5 C17 C13 119.0(5) . . ?
O6 C17 O5 121.3(5) . . ?
O6 C17 C13 119.7(5) . . ?
O7 C18 O8 122.2(5) . . ?
O7 C18 C15 123.6(5) . . ?
O8 C18 C15 114.1(4) . . ?
H15A O15 H15B 109.4 . . ?
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
Cd1 O1 2.382(3) 2_656 ?
Cd1 O1 2.382(3) . ?
Cd1 O2 2.385(3) . ?
Cd1 O2 2.385(3) 2_656 ?
Cd1 O11 2.296(5) 2_656 ?
Cd1 O11 2.296(5) . ?
Cd1 O12 2.304(5) . ?
Cd2 O3 2.273(4) 1_565 ?
Cd2 O4 2.436(4) 1_565 ?
Cd2 O5 2.265(4) 5_576 ?
Cd2 O6 2.284(4) . ?
Cd2 O13 2.271(4) . ?
Cd2 O14 2.302(5) . ?
Cd2 C8 2.701(5) 1_565 ?
O1 C7 1.259(6) . ?
O2 C7 1.274(6) . ?
O3 C8 1.241(6) . ?
O4 C8 1.262(6) . ?
O5 C17 1.247(6) . ?
O6 C17 1.247(6) . ?
O7 C18 1.206(6) . ?
O8 H8 0.8200 . ?
O8 C18 1.278(6) . ?
O9 C9 1.218(6) . ?
O10 C10 1.214(6) . ?
O11 H11A 0.8936 . ?
O11 H11B 0.8922 . ?
O12 H12A 0.9430 . ?
O12 H12B 0.9434 . ?
O13 H13A 0.8753 . ?
O13 H13B 0.8749 . ?
O14 H14A 0.85(2) . ?
O14 H14B 0.84(2) . ?
N1 H1 0.8600 . ?
N1 C5 1.416(6) . ?
N1 C9 1.316(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.344(6) . ?
N2 C11 1.414(6) . ?
C1 C2 1.385(6) . ?
C1 C6 1.405(7) . ?
C1 C7 1.484(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.388(6) . ?
C3 C4 1.386(7) . ?
C3 C8 1.481(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(7) . ?
C5 C6 1.384(7) . ?
C6 H6 0.9300 . ?
C9 C10 1.539(7) . ?
C11 C12 1.392(7) . ?
C11 C16 1.373(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(7) . ?
C13 C14 1.388(7) . ?
C13 C17 1.492(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(6) . ?
C15 C16 1.400(6) . ?
C15 C18 1.479(6) . ?
C16 H16 0.9300 . ?
O15 H15A 0.8490 . ?
O15 H15B 0.8492 . ?
