#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:18:39 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/47/1574757.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_1574757
loop_
_publ_author_name
'Faltejsek, Jan'
'Urbanovský, Peter'
'Kubíček, Vojtěch'
'Havlíčková, Jana'
'Císařová, Ivana'
'Kotek, Jan'
'Hermann, Petr'
_publ_section_title
;
 Extraordinary kinetic inertness of lanthanide(iii) complexes of
 pyridine-rigidified 18-membered hexaazamacrocycles with four acetate
 pendant arms.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12558
_journal_page_last               12567
_journal_paper_doi               10.1039/d5sc01893e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H54 N6 O18 Pr2, 6(Cl), 9(H2 O)'
_chemical_formula_sum            'C26 H72 Cl6 N6 O27 Pr2'
_chemical_formula_weight         1395.41
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                94.789(2)
_cell_angle_beta                 109.861(2)
_cell_angle_gamma                99.596(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9445(6)
_cell_length_b                   11.2448(5)
_cell_length_c                   13.1854(8)
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.4777
_cell_measurement_theta_min      2.2262
_cell_volume                     1351.64(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       plate
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0480
_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)+(0.0743P)²+1.4087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4985
_reflns_number_total             6196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01893e2.cif
_cod_data_source_block           haf12pr_stop_maly
_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 1574757--1574764.cif.
;
_cod_database_code               1574757
_shelx_shelxl_version_number     2017/1
_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   0.883
_shelx_estimated_absorpt_t_max   0.946
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
Pr1 Pr -0.07680(3) 0.62484(3) 0.32463(2) 0.02732(11) Uani 1 1 d . . . . .
N1 N 0.2116(5) 0.9848(4) 0.9537(3) 0.0269(9) Uani 1 1 d . . . . .
C2 C 0.1452(6) 0.8676(5) 0.9392(5) 0.0309(11) Uani 1 1 d . . . . .
C3 C 0.1175(6) 0.7921(5) 0.8318(5) 0.0372(13) Uani 1 1 d . . . . .
H31 H 0.024795 0.803411 0.777792 0.045 Uiso 1 1 calc R U . . .
H32 H 0.105762 0.704895 0.840640 0.045 Uiso 1 1 calc R U . . .
N4 N 0.2385(4) 0.8250(4) 0.7887(3) 0.0267(9) Uani 1 1 d . . . . .
H41 H 0.285837 0.908597 0.817813 0.032 Uiso 1 1 d R U . . .
C5 C 0.3672(6) 0.7653(5) 0.8372(4) 0.0329(12) Uani 1 1 d . . . . .
H51 H 0.332127 0.680174 0.845285 0.039 Uiso 1 1 calc R U . . .
H52 H 0.424348 0.763859 0.788638 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4621(6) 0.8385(5) 0.9477(4) 0.0276(10) Uani 1 1 d . . . . .
H61 H 0.489344 0.924742 0.938781 0.033 Uiso 1 1 calc R U . . .
H62 H 0.404589 0.835839 0.996060 0.033 Uiso 1 1 calc R U . . .
N7 N 0.5988(5) 0.7928(4) 1.0012(3) 0.0253(9) Uani 1 1 d . . . . .
H71 H 0.649007 0.845695 1.073767 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7041(6) 0.8103(5) 0.9435(4) 0.0273(10) Uani 1 1 d . . . . .
H81 H 0.652739 0.776556 0.865294 0.033 Uiso 1 1 calc R U . . .
H82 H 0.781990 0.764675 0.974077 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2270(6) 1.0555(5) 1.0457(4) 0.0276(11) Uani 1 1 d . . . . .
C10 C 0.1757(6) 1.0138(5) 1.1229(5) 0.0346(12) Uani 1 1 d . . . . .
H101 H 0.187027 1.067062 1.186443 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1066(6) 0.8919(6) 1.1067(5) 0.0401(14) Uani 1 1 d . . . . .
H111 H 0.068779 0.860949 1.158586 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0935(6) 0.8169(5) 1.0147(5) 0.0359(13) Uani 1 1 d . . . . .
H121 H 0.050321 0.732613 1.003131 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1803(6) 0.8038(5) 0.6662(4) 0.0331(12) Uani 1 1 d . . . . .
H201 H 0.262467 0.827247 0.640624 0.040 Uiso 1 1 calc R U . . .
H202 H 0.110738 0.857727 0.639655 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1042(6) 0.6735(5) 0.6163(4) 0.0291(11) Uani 1 1 d . . . . .
O211 O 0.0251(5) 0.6600(4) 0.5187(3) 0.0425(10) Uani 1 1 d . . . . .
O212 O 0.1265(4) 0.5924(3) 0.6744(3) 0.0343(9) Uani 1 1 d . . . . .
C30 C 0.5677(6) 0.6657(5) 1.0258(4) 0.0274(10) Uani 1 1 d . . . . .
H301 H 0.555432 0.606108 0.962062 0.033 Uiso 1 1 calc R U . . .
H302 H 0.475947 0.651370 1.041060 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6936(6) 0.6487(5) 1.1242(4) 0.0264(10) Uani 1 1 d . . . . .
O311 O 0.6795(4) 0.5496(3) 1.1614(3) 0.0325(8) Uani 1 1 d . . . . .
O312 O 0.8041(4) 0.7340(3) 1.1655(3) 0.0299(8) Uani 1 1 d . . . . .
Cl1 Cl 0.58386(15) 0.92527(12) 0.21910(11) 0.0324(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23815(16) 0.52124(17) 0.08675(12) 0.0472(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1483(2) 0.07721(18) 0.39011(16) 0.0607(5) Uani 1 1 d . . . . .
O1W O -0.2907(6) 0.5729(5) 0.3920(4) 0.0649(15) Uani 1 1 d . . . . .
H11W H -0.380117 0.582049 0.346344 0.097 Uiso 1 1 d R U . . .
H12W H -0.268325 0.594513 0.463957 0.097 Uiso 1 1 d R U . . .
O2W O -0.1491(5) 0.8193(4) 0.3800(3) 0.0471(11) Uani 1 1 d . . . . .
H21W H -0.056919 0.878839 0.400491 0.071 Uiso 1 1 d R U . . .
H22W H -0.208319 0.859740 0.340391 0.071 Uiso 1 1 d R U . . .
O3W O 0.1237(5) 0.7987(4) 0.3469(3) 0.0434(10) Uani 1 1 d . . . . .
H31W H 0.101774 0.861228 0.340719 0.065 Uiso 1 1 d R U . . .
H32W H 0.198773 0.777828 0.336220 0.065 Uiso 1 1 d R U . . .
O4W O 0.1654(5) 0.5577(4) 0.3807(4) 0.0465(11) Uani 1 1 d . . . . .
H41W H 0.242566 0.613112 0.405854 0.070 Uiso 1 1 d R U . . .
H42W H 0.186465 0.481212 0.353254 0.070 Uiso 1 1 d R U . . .
O5W O -0.0285(4) 0.5389(4) 0.1597(3) 0.0382(9) Uani 1 1 d . . . . .
H51W H 0.058827 0.539010 0.156940 0.057 Uiso 1 1 d R U . . .
H52W H -0.080574 0.537713 0.098840 0.057 Uiso 1 1 d R U . . .
O6W O 0.2448(9) 0.2943(9) 0.3636(7) 0.0249(18) Uani 0.439(3) 1 d . . P A 1
O6V O 0.2658(11) 0.3566(10) 0.3979(9) 0.027(2) Uani 0.378(3) 1 d . U P B 2
O6U O 0.221(2) 0.3667(17) 0.2654(16) 0.027(4) Uiso 0.183(3) 1 d . . P C 3
O7W O 0.5473(8) 0.5974(8) 0.7233(6) 0.0607(19) Uani 0.661(8) 1 d . . P D 1
O7V O 0.4615(17) 0.6841(15) 0.6268(12) 0.0607(19) Uani 0.339(8) 1 d . . P D 2
O8W O -0.5294(9) 0.6874(8) 0.2909(7) 0.0476(15) Uani 0.555(7) 1 d . . P E 1
O8V O -0.6355(11) 0.7498(10) 0.2851(8) 0.0476(15) Uani 0.445(7) 1 d . . P E 2
O9W O 0.3828(10) 0.7537(9) 0.4582(8) 0.091(3) Uani 0.75 1 d . . P F 1
O10W O 0.5474(10) 0.8978(9) 0.6472(8) 0.051(2) Uani 0.5 1 d . . P G 1
O11W O 0.585(2) 0.716(2) 0.4748(18) 0.061(5) Uiso 0.25 1 d . . P H 2
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'
Cl Cl 0.1484 0.1585 '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'
Pr Pr -0.2180 2.8214 '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
O211 Pr1 O212 90.42(13) . 2_566 ?
O211 Pr1 O3W 81.96(14) . . ?
O212 Pr1 O3W 141.93(14) 2_566 . ?
O211 Pr1 O5W 141.55(14) . . ?
O212 Pr1 O5W 76.73(14) 2_566 . ?
O3W Pr1 O5W 86.35(14) . . ?
O211 Pr1 O4W 72.69(15) . . ?
O212 Pr1 O4W 72.40(14) 2_566 . ?
O3W Pr1 O4W 69.72(15) . . ?
O5W Pr1 O4W 68.89(13) . . ?
O211 Pr1 O2W 75.00(14) . . ?
O212 Pr1 O2W 141.86(15) 2_566 . ?
O3W Pr1 O2W 71.69(16) . . ?
O5W Pr1 O2W 134.83(13) . . ?
O4W Pr1 O2W 132.20(15) . . ?
O211 Pr1 O312 139.87(13) . 1_454 ?
O212 Pr1 O312 125.69(12) 2_566 1_454 ?
O3W Pr1 O312 78.54(13) . 1_454 ?
O5W Pr1 O312 71.63(12) . 1_454 ?
O4W Pr1 O312 130.07(14) . 1_454 ?
O2W Pr1 O312 65.69(12) . 1_454 ?
O211 Pr1 O1W 73.26(16) . . ?
O212 Pr1 O1W 71.99(17) 2_566 . ?
O3W Pr1 O1W 138.54(16) . . ?
O5W Pr1 O1W 132.95(15) . . ?
O4W Pr1 O1W 129.71(18) . . ?
O2W Pr1 O1W 70.09(17) . . ?
O312 Pr1 O1W 99.59(16) 1_454 . ?
O211 Pr1 O311 142.68(14) . 1_454 ?
O212 Pr1 O311 77.10(12) 2_566 1_454 ?
O3W Pr1 O311 128.52(12) . 1_454 ?
O5W Pr1 O311 69.94(12) . 1_454 ?
O4W Pr1 O311 133.04(13) . 1_454 ?
O2W Pr1 O311 93.30(13) . 1_454 ?
O312 Pr1 O311 51.09(11) 1_454 1_454 ?
O1W Pr1 O311 69.44(15) . 1_454 ?
O211 Pr1 C31 148.91(15) . 1_454 ?
O212 Pr1 C31 101.83(13) 2_566 1_454 ?
O3W Pr1 C31 103.72(14) . 1_454 ?
O5W Pr1 C31 69.51(13) . 1_454 ?
O4W Pr1 C31 138.20(14) . 1_454 ?
O2W Pr1 C31 77.90(14) . 1_454 ?
O312 Pr1 C31 25.51(13) 1_454 1_454 ?
O1W Pr1 C31 83.44(16) . 1_454 ?
O311 Pr1 C31 25.61(13) 1_454 1_454 ?
C2 N1 C9 117.6(5) . . ?
N1 C2 C12 123.1(5) . . ?
N1 C2 C3 117.0(5) . . ?
C12 C2 C3 119.7(5) . . ?
C2 C3 N4 112.8(4) . . ?
C2 C3 H31 109.0 . . ?
N4 C3 H31 109.0 . . ?
C2 C3 H32 109.0 . . ?
N4 C3 H32 109.0 . . ?
H31 C3 H32 107.8 . . ?
C20 N4 C3 110.9(4) . . ?
C20 N4 C5 112.6(4) . . ?
C3 N4 C5 113.8(4) . . ?
C20 N4 H41 112.0 . . ?
C3 N4 H41 107.9 . . ?
C5 N4 H41 99.1 . . ?
C6 C5 N4 108.1(4) . . ?
C6 C5 H51 110.1 . . ?
N4 C5 H51 110.1 . . ?
C6 C5 H52 110.1 . . ?
N4 C5 H52 110.1 . . ?
H51 C5 H52 108.4 . . ?
N7 C6 C5 113.2(4) . . ?
N7 C6 H61 108.9 . . ?
C5 C6 H61 108.9 . . ?
N7 C6 H62 108.9 . . ?
C5 C6 H62 108.9 . . ?
H61 C6 H62 107.8 . . ?
C8 N7 C30 113.4(4) . . ?
C8 N7 C6 113.4(4) . . ?
C30 N7 C6 112.6(4) . . ?
C8 N7 H71 105.5 . . ?
C30 N7 H71 105.5 . . ?
C6 N7 H71 105.5 . . ?
N7 C8 C9 111.8(4) . 2_677 ?
N7 C8 H81 109.3 . . ?
C9 C8 H81 109.3 2_677 . ?
N7 C8 H82 109.3 . . ?
C9 C8 H82 109.3 2_677 . ?
H81 C8 H82 107.9 . . ?
N1 C9 C10 123.1(5) . . ?
N1 C9 C8 116.0(4) . 2_677 ?
C10 C9 C8 120.8(5) . 2_677 ?
C9 C10 C11 118.7(6) . . ?
C9 C10 H101 120.6 . . ?
C11 C10 H101 120.6 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H111 120.4 . . ?
C10 C11 H111 120.4 . . ?
C11 C12 C2 118.2(5) . . ?
C11 C12 H121 120.9 . . ?
C2 C12 H121 120.9 . . ?
N4 C20 C21 114.0(4) . . ?
N4 C20 H201 108.7 . . ?
C21 C20 H201 108.7 . . ?
N4 C20 H202 108.7 . . ?
C21 C20 H202 108.7 . . ?
H201 C20 H202 107.6 . . ?
O211 C21 O212 126.9(5) . . ?
O211 C21 C20 114.7(5) . . ?
O212 C21 C20 118.5(4) . . ?
C21 O211 Pr1 166.6(4) . . ?
C21 O212 Pr1 144.3(3) . 2_566 ?
N7 C30 C31 109.4(4) . . ?
N7 C30 H301 109.8 . . ?
C31 C30 H301 109.8 . . ?
N7 C30 H302 109.8 . . ?
C31 C30 H302 109.8 . . ?
H301 C30 H302 108.2 . . ?
O312 C31 O311 123.6(5) . . ?
O312 C31 C30 118.9(4) . . ?
O311 C31 C30 117.5(4) . . ?
O312 C31 Pr1 61.2(2) . 1_656 ?
O311 C31 Pr1 62.5(3) . 1_656 ?
C30 C31 Pr1 175.1(4) . 1_656 ?
C31 O311 Pr1 91.9(3) . 1_656 ?
C31 O312 Pr1 93.3(3) . 1_656 ?
Pr1 O1W H11W 116.2 . . ?
Pr1 O1W H12W 115.1 . . ?
H11W O1W H12W 117.1 . . ?
Pr1 O2W H21W 101.6 . . ?
Pr1 O2W H22W 129.4 . . ?
H21W O2W H22W 99.8 . . ?
Pr1 O3W H31W 115.6 . . ?
Pr1 O3W H32W 113.9 . . ?
H31W O3W H32W 126.1 . . ?
Pr1 O4W H41W 117.4 . . ?
Pr1 O4W H42W 127.8 . . ?
H41W O4W H42W 110.5 . . ?
Pr1 O5W H51W 125.0 . . ?
Pr1 O5W H52W 123.6 . . ?
H51W O5W H52W 105.6 . . ?
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
Pr1 O211 2.380(4) . ?
Pr1 O212 2.412(4) 2_566 ?
Pr1 O3W 2.469(4) . ?
Pr1 O5W 2.531(4) . ?
Pr1 O4W 2.532(4) . ?
Pr1 O2W 2.538(4) . ?
Pr1 O312 2.557(3) 1_454 ?
Pr1 O1W 2.571(5) . ?
Pr1 O311 2.586(4) 1_454 ?
Pr1 C31 2.914(5) 1_454 ?
N1 C2 1.338(7) . ?
N1 C9 1.343(7) . ?
C2 C12 1.388(8) . ?
C2 C3 1.503(8) . ?
C3 N4 1.503(7) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C20 1.502(6) . ?
N4 C5 1.517(6) . ?
N4 H41 0.9601 . ?
C5 C6 1.516(7) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 N7 1.500(6) . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
N7 C8 1.487(6) . ?
N7 C30 1.497(6) . ?
N7 H71 1.0000 . ?
C8 C9 1.523(7) 2_677 ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 C10 1.367(7) . ?
C10 C11 1.390(9) . ?
C10 H101 0.9500 . ?
C11 C12 1.372(9) . ?
C11 H111 0.9500 . ?
C12 H121 0.9500 . ?
C20 C21 1.511(8) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 O211 1.240(6) . ?
C21 O212 1.240(6) . ?
C30 C31 1.518(7) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 O312 1.257(6) . ?
C31 O311 1.260(6) . ?
O1W H11W 0.9170 . ?
O1W H12W 0.8992 . ?
O2W H21W 0.9791 . ?
O2W H22W 0.8641 . ?
O3W H31W 0.7723 . ?
O3W H32W 0.8697 . ?
O4W H41W 0.8485 . ?
O4W H42W 0.9871 . ?
O5W H51W 0.8818 . ?
O5W H52W 0.7913 . ?
