#------------------------------------------------------------------------------
#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/33/1543310.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_1543310
loop_
_publ_author_name
'Bi, Ye'
'Chen, Cheng'
'Zhao, Yi-Fang'
'Zhang, Yi-Quan'
'Jiang, Shang-Da'
'Wang, Bing-Wu'
'Han, Jun-Bo'
'Sun, Jun-Liang'
'Bian, Zu-Qiang'
'Wang, Zhe-Ming'
'Gao, Song'
_publ_section_title
;
 Thermostability and photoluminescence of Dy(iii) single-molecule magnets
 under a magnetic field
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5020
_journal_paper_doi               10.1039/C6SC01157H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C42.75 H27.5 Dy N12 Na O5.25'
_chemical_formula_weight         978.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.561(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0396(3)
_cell_length_b                   20.9444(3)
_cell_length_c                   20.8471(4)
_cell_measurement_reflns_used    23788
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.6880
_cell_measurement_theta_min      2.8720
_cell_volume                     8297.2(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            101417
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         18992
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+10.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                13318
_reflns_number_total             18992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01157h2.cif
_cod_data_source_block           na2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543310--1543314.cif.

2023-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1957.51
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C85.50 H55 Dy2 N24 Na2 O10.50'
_cod_database_code               1543310
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.773446(8) 0.177515(7) 0.265109(8) 0.01750(5) Uani 1 1 d . . .
Dy2 Dy 1.222239(8) -0.108707(7) 0.236103(8) 0.01808(5) Uani 1 1 d . . .
Na1 Na 0.86513(7) 0.03672(6) 0.28352(7) 0.0266(3) Uani 1 1 d . . .
Na2 Na 1.13403(8) 0.03217(7) 0.21076(8) 0.0293(3) Uani 1 1 d . . .
O1 O 0.75965(12) 0.08470(11) 0.32550(12) 0.0233(6) Uani 1 1 d . . .
O2 O 0.88880(12) 0.14861(11) 0.28978(12) 0.0223(6) Uani 1 1 d . . .
O3 O 0.79074(12) 0.09096(11) 0.19639(12) 0.0211(5) Uani 1 1 d . . .
O4 O 0.70137(12) 0.26479(10) 0.24449(12) 0.0209(5) Uani 1 1 d . . .
O5 O 1.23604(12) -0.01881(11) 0.17080(12) 0.0226(5) Uani 1 1 d . . .
O6 O 1.10737(12) -0.07892(11) 0.21020(13) 0.0233(6) Uani 1 1 d . . .
O7 O 1.20960(12) -0.01946(11) 0.30229(12) 0.0220(5) Uani 1 1 d . . .
O8 O 1.29308(12) -0.19569(11) 0.26085(12) 0.0224(6) Uani 1 1 d . . .
O9 O 0.91244(14) 0.02044(13) 0.39040(13) 0.0352(7) Uani 1 1 d . . .
H9S H 0.8926 0.0315 0.4235 0.042 Uiso 1 1 calc R . .
O10 O 1.09476(16) 0.04125(16) 0.09702(16) 0.0510(8) Uani 1 1 d . A .
N1 N 0.72891(16) 0.19931(14) 0.37467(15) 0.0252(7) Uani 1 1 d . . .
N2 N 0.67318(19) 0.09348(19) 0.50391(18) 0.0415(9) Uani 1 1 d . . .
N3 N 0.7394(2) -0.08268(19) 0.3790(2) 0.0601(13) Uani 1 1 d . . .
N4 N 0.85001(14) 0.27117(13) 0.30305(15) 0.0225(7) Uani 1 1 d . . .
N5 N 1.03326(16) 0.27764(15) 0.37319(18) 0.0334(8) Uani 1 1 d . . .
N6 N 1.05269(17) 0.06046(16) 0.30415(18) 0.0349(8) Uani 1 1 d . . .
N7 N 0.81138(15) 0.21184(13) 0.15884(15) 0.0233(7) Uani 1 1 d . . .
N8 N 0.85193(17) 0.12642(15) 0.01083(16) 0.0290(7) Uani 1 1 d . . .
N9 N 0.78360(18) -0.06497(16) 0.11407(18) 0.0388(9) Uani 1 1 d . . .
N10 N 0.65208(14) 0.14606(13) 0.22561(15) 0.0223(7) Uani 1 1 d . . .
N11 N 0.49765(16) 0.23922(16) 0.16406(17) 0.0324(8) Uani 1 1 d . . .
N12 N 0.63896(18) 0.42334(16) 0.21938(18) 0.0370(9) Uani 1 1 d . . .
N13 N 1.26792(15) -0.13657(14) 0.13002(15) 0.0226(7) Uani 1 1 d . . .
N14 N 1.33936(17) -0.03967(18) 0.00088(16) 0.0347(8) Uani 1 1 d . . .
N15 N 1.2602(2) 0.14533(18) 0.1057(2) 0.0524(11) Uani 1 1 d . . .
N16 N 1.14226(14) -0.20377(13) 0.20772(15) 0.0206(7) Uani 1 1 d . . .
N17 N 0.95498(15) -0.21166(15) 0.14778(16) 0.0276(7) Uani 1 1 d . . .
N18 N 0.94833(17) 0.01331(16) 0.18675(19) 0.0391(9) Uani 1 1 d . . .
N19 N 1.18240(15) -0.13788(14) 0.34463(15) 0.0229(7) Uani 1 1 d . . .
N20 N 1.13881(16) -0.04209(15) 0.48584(16) 0.0281(7) Uani 1 1 d . . .
N21 N 1.2240(2) 0.13931(16) 0.37760(19) 0.0433(9) Uani 1 1 d . . .
N22 N 1.34669(15) -0.07681(14) 0.26432(16) 0.0247(7) Uani 1 1 d . . .
N23 N 1.50722(16) -0.17099(15) 0.30570(17) 0.0316(8) Uani 1 1 d . . .
N24 N 1.35627(18) -0.35397(16) 0.28271(18) 0.0372(9) Uani 1 1 d . . .
C1 C 0.7156(2) 0.25517(19) 0.4012(2) 0.0334(10) Uani 1 1 d . . .
H1A H 0.7233 0.2929 0.3774 0.040 Uiso 1 1 calc R . .
C2 C 0.6908(2) 0.2611(2) 0.4625(2) 0.0406(11) Uani 1 1 d . . .
H2B H 0.6839 0.3024 0.4797 0.049 Uiso 1 1 calc R . .
C3 C 0.6762(2) 0.2084(2) 0.4984(2) 0.0390(11) Uani 1 1 d . . .
C4 C 0.6879(2) 0.1478(2) 0.4704(2) 0.0319(9) Uani 1 1 d . . .
C5 C 0.6869(2) 0.0395(2) 0.4762(2) 0.0398(11) Uani 1 1 d . . .
H5B H 0.6763 0.0016 0.4987 0.048 Uiso 1 1 calc R . .
C6 C 0.71591(19) 0.03189(19) 0.4161(2) 0.0292(9) Uani 1 1 d . . .
C7 C 0.73187(17) 0.08594(17) 0.38013(18) 0.0224(8) Uani 1 1 d . . .
C8 C 0.71560(17) 0.14583(18) 0.40934(18) 0.0238(8) Uani 1 1 d . . .
C9 C 0.6493(3) 0.2135(3) 0.5642(2) 0.0594(14) Uani 1 1 d . . .
H9A H 0.6447 0.2586 0.5757 0.089 Uiso 1 1 calc R . .
H9B H 0.6824 0.1926 0.5954 0.089 Uiso 1 1 calc R . .
H9C H 0.6033 0.1926 0.5647 0.089 Uiso 1 1 calc R . .
C10 C 0.7295(2) -0.0311(2) 0.3940(2) 0.0370(11) Uani 1 1 d . . .
C11 C 0.8329(2) 0.33182(17) 0.3111(2) 0.0289(9) Uani 1 1 d . . .
H11B H 0.7876 0.3457 0.2953 0.035 Uiso 1 1 calc R . .
C12 C 0.8783(2) 0.37657(18) 0.3420(2) 0.0343(10) Uani 1 1 d . . .
H12A H 0.8625 0.4191 0.3478 0.041 Uiso 1 1 calc R . .
C13 C 0.9453(2) 0.35967(18) 0.3639(2) 0.0320(9) Uani 1 1 d . . .
C14 C 0.96649(19) 0.29556(17) 0.35392(19) 0.0264(9) Uani 1 1 d . . .
C15 C 1.05066(19) 0.21830(18) 0.3612(2) 0.0306(9) Uani 1 1 d . . .
H15A H 1.0976 0.2056 0.3728 0.037 Uiso 1 1 calc R . .
C16 C 1.00477(18) 0.17190(17) 0.33226(18) 0.0230(8) Uani 1 1 d . . .
C17 C 0.93481(18) 0.18772(16) 0.31423(18) 0.0218(8) Uani 1 1 d . . .
C18 C 0.91678(18) 0.25383(16) 0.32407(18) 0.0210(8) Uani 1 1 d . . .
C19 C 0.9960(2) 0.4061(2) 0.3968(3) 0.0504(13) Uani 1 1 d . . .
H19A H 0.9732 0.4479 0.3997 0.076 Uiso 1 1 calc R . .
H19B H 1.0378 0.4101 0.3719 0.076 Uiso 1 1 calc R . .
H19C H 1.0099 0.3906 0.4400 0.076 Uiso 1 1 calc R . .
C20 C 1.03027(18) 0.10903(18) 0.31789(19) 0.0256(9) Uani 1 1 d . . .
C21 C 0.8225(2) 0.27146(17) 0.1396(2) 0.0314(9) Uani 1 1 d . . .
H21A H 0.8141 0.3056 0.1681 0.038 Uiso 1 1 calc R . .
C22 C 0.8460(2) 0.28554(19) 0.0791(2) 0.0361(10) Uani 1 1 d . . .
H22A H 0.8539 0.3288 0.0680 0.043 Uiso 1 1 calc R . .
C23 C 0.8581(2) 0.23860(19) 0.0353(2) 0.0316(9) Uani 1 1 d . . .
C24 C 0.84377(19) 0.17470(17) 0.05399(18) 0.0242(8) Uani 1 1 d . . .
C25 C 0.83608(19) 0.06872(18) 0.0305(2) 0.0288(9) Uani 1 1 d . . .
H25A H 0.8401 0.0348 0.0008 0.035 Uiso 1 1 calc R . .
C26 C 0.81375(18) 0.05283(17) 0.09145(18) 0.0233(8) Uani 1 1 d . . .
C27 C 0.80799(17) 0.09999(16) 0.13821(18) 0.0191(8) Uani 1 1 d . . .
C28 C 0.82210(18) 0.16405(16) 0.11599(18) 0.0209(8) Uani 1 1 d . . .
C29 C 0.8848(3) 0.2528(2) -0.0288(2) 0.0469(12) Uani 1 1 d . . .
H29A H 0.8914 0.2989 -0.0331 0.070 Uiso 1 1 calc R . .
H29B H 0.8506 0.2378 -0.0626 0.070 Uiso 1 1 calc R . .
H29C H 0.9298 0.2310 -0.0328 0.070 Uiso 1 1 calc R . .
C30 C 0.79719(18) -0.01250(18) 0.10549(19) 0.0253(8) Uani 1 1 d . . .
C31 C 0.62741(19) 0.08737(17) 0.2145(2) 0.0288(9) Uani 1 1 d . . .
H31A H 0.6569 0.0518 0.2250 0.035 Uiso 1 1 calc R . .
C32 C 0.5596(2) 0.07661(19) 0.1879(2) 0.0344(10) Uani 1 1 d . . .
H32A H 0.5440 0.0339 0.1813 0.041 Uiso 1 1 calc R . .
C33 C 0.5148(2) 0.12534(19) 0.1712(2) 0.0327(10) Uani 1 1 d . . .
C34 C 0.53992(19) 0.18855(17) 0.1816(2) 0.0266(9) Uani 1 1 d . . .
C35 C 0.52596(19) 0.29610(18) 0.1733(2) 0.0307(9) Uani 1 1 d . . .
H35A H 0.4978 0.3319 0.1608 0.037 Uiso 1 1 calc R . .
C36 C 0.59455(18) 0.30853(16) 0.20007(18) 0.0222(8) Uani 1 1 d . . .
C37 C 0.63866(17) 0.25797(16) 0.21946(17) 0.0170(7) Uani 1 1 d . . .
C38 C 0.60913(17) 0.19569(16) 0.20916(18) 0.0192(7) Uani 1 1 d . . .
C39 C 0.4413(2) 0.1146(2) 0.1420(3) 0.0503(13) Uani 1 1 d . . .
H39A H 0.4323 0.0687 0.1379 0.075 Uiso 1 1 calc R . .
H39B H 0.4366 0.1345 0.0994 0.075 Uiso 1 1 calc R . .
H39C H 0.4072 0.1337 0.1696 0.075 Uiso 1 1 calc R . .
C40 C 0.6195(2) 0.37275(18) 0.20995(19) 0.0266(9) Uani 1 1 d . . .
C41 C 1.2813(2) -0.19392(18) 0.1075(2) 0.0297(9) Uani 1 1 d . . .
H41A H 1.2693 -0.2301 0.1320 0.036 Uiso 1 1 calc R . .
C42 C 1.3121(2) -0.2040(2) 0.0495(2) 0.0323(9) Uani 1 1 d . . .
H42A H 1.3191 -0.2464 0.0350 0.039 Uiso 1 1 calc R . .
C43 C 1.33250(19) -0.1539(2) 0.0130(2) 0.0309(9) Uani 1 1 d . . .
C44 C 1.31941(19) -0.09169(19) 0.03628(19) 0.0274(9) Uani 1 1 d . . .
C45 C 1.3219(2) 0.0163(2) 0.0231(2) 0.0343(10) Uani 1 1 d . . .
H45A H 1.3344 0.0525 -0.0012 0.041 Uiso 1 1 calc R . .
C46 C 1.28628(18) 0.02810(18) 0.07960(19) 0.0257(8) Uani 1 1 d . . .
C47 C 1.26731(17) -0.02356(17) 0.11784(18) 0.0214(8) Uani 1 1 d . . .
C48 C 1.28599(17) -0.08546(17) 0.09363(18) 0.0222(8) Uani 1 1 d . . .
C49 C 1.3673(2) -0.1634(2) -0.0489(2) 0.0480(12) Uani 1 1 d . . .
H49A H 1.3720 -0.2092 -0.0573 0.072 Uiso 1 1 calc R . .
H49B H 1.4141 -0.1437 -0.0457 0.072 Uiso 1 1 calc R . .
H49C H 1.3387 -0.1436 -0.0841 0.072 Uiso 1 1 calc R . .
C50 C 1.2700(2) 0.0926(2) 0.0955(2) 0.0332(10) Uani 1 1 d . . .
C51 C 1.1567(2) -0.26591(16) 0.20701(19) 0.0261(8) Uani 1 1 d . . .
H51A H 1.2025 -0.2796 0.2214 0.031 Uiso 1 1 calc R . .
C52 C 1.1073(2) -0.31191(17) 0.18596(19) 0.0279(9) Uani 1 1 d . . .
H52A H 1.1208 -0.3556 0.1859 0.033 Uiso 1 1 calc R . .
C53 C 1.0400(2) -0.29560(17) 0.16542(19) 0.0262(8) Uani 1 1 d . . .
C54 C 1.02227(18) -0.22951(16) 0.16739(18) 0.0222(8) Uani 1 1 d . . .
C55 C 0.94100(19) -0.15035(18) 0.1521(2) 0.0284(9) Uani 1 1 d . . .
H55A H 0.8944 -0.1369 0.1399 0.034 Uiso 1 1 calc R . .
C56 C 0.98975(18) -0.10296(17) 0.17341(19) 0.0231(8) Uani 1 1 d . . .
C57 C 1.05941(18) -0.11888(16) 0.19140(18) 0.0210(8) Uani 1 1 d . . .
C58 C 1.07513(18) -0.18634(16) 0.18870(18) 0.0207(8) Uani 1 1 d . . .
C59 C 0.9860(2) -0.34295(19) 0.1405(2) 0.0365(10) Uani 1 1 d . . .
H59A H 1.0064 -0.3859 0.1423 0.055 Uiso 1 1 calc R . .
H59B H 0.9710 -0.3325 0.0960 0.055 Uiso 1 1 calc R . .
H59C H 0.9453 -0.3414 0.1670 0.055 Uiso 1 1 calc R . .
C60 C 0.96748(18) -0.03784(19) 0.17996(19) 0.0272(9) Uani 1 1 d . . .
C61 C 1.1687(2) -0.19533(18) 0.3674(2) 0.0293(9) Uani 1 1 d . . .
H61A H 1.1778 -0.2314 0.3415 0.035 Uiso 1 1 calc R . .
C62 C 1.1418(2) -0.20594(19) 0.42681(19) 0.0316(9) Uani 1 1 d . . .
H62A H 1.1322 -0.2483 0.4399 0.038 Uiso 1 1 calc R . .
C63 C 1.1290(2) -0.15592(19) 0.46687(19) 0.0290(9) Uani 1 1 d . . .
C64 C 1.14641(18) -0.09352(18) 0.44550(18) 0.0234(8) Uani 1 1 d . . .
C65 C 1.15881(19) 0.01353(18) 0.46386(19) 0.0278(9) Uani 1 1 d . . .
H65A H 1.1551 0.0493 0.4915 0.033 Uiso 1 1 calc R . .
C66 C 1.18506(18) 0.02506(16) 0.40371(18) 0.0229(8) Uani 1 1 d . . .
C67 C 1.19007(17) -0.02517(16) 0.35975(17) 0.0197(8) Uani 1 1 d . . .
C68 C 1.17194(17) -0.08709(16) 0.38436(18) 0.0205(8) Uani 1 1 d . . .
C69 C 1.0987(2) -0.1658(2) 0.5308(2) 0.0438(11) Uani 1 1 d . . .
H69A H 1.0901 -0.2115 0.5372 0.066 Uiso 1 1 calc R . .
H69B H 1.0543 -0.1424 0.5320 0.066 Uiso 1 1 calc R . .
H69C H 1.1320 -0.1502 0.5650 0.066 Uiso 1 1 calc R . .
C70 C 1.2066(2) 0.08858(18) 0.38770(19) 0.0281(9) Uani 1 1 d . . .
C71 C 1.3740(2) -0.01866(17) 0.2676(2) 0.0321(10) Uani 1 1 d . . .
H71A H 1.3440 0.0169 0.2590 0.039 Uiso 1 1 calc R . .
C72 C 1.4453(2) -0.00774(19) 0.2832(2) 0.0380(11) Uani 1 1 d . . .
H72A H 1.4624 0.0349 0.2848 0.046 Uiso 1 1 calc R . .
C73 C 1.49123(19) -0.05725(19) 0.2963(2) 0.0332(10) Uani 1 1 d . . .
C74 C 1.46365(19) -0.12023(17) 0.29312(19) 0.0257(8) Uani 1 1 d . . .
C75 C 1.47796(19) -0.22776(18) 0.30212(19) 0.0291(9) Uani 1 1 d . . .
H75A H 1.5077 -0.2636 0.3105 0.035 Uiso 1 1 calc R . .
C76 C 1.40535(19) -0.23986(17) 0.28672(18) 0.0240(8) Uani 1 1 d . . .
C77 C 1.35919(18) -0.18916(16) 0.27426(17) 0.0187(7) Uani 1 1 d . . .
C78 C 1.39103(18) -0.12693(16) 0.27716(18) 0.0212(8) Uani 1 1 d . . .
C79 C 1.5680(2) -0.0468(2) 0.3147(3) 0.0499(13) Uani 1 1 d . . .
H79A H 1.5783 -0.0010 0.3147 0.075 Uiso 1 1 calc R . .
H79B H 1.5965 -0.0685 0.2837 0.075 Uiso 1 1 calc R . .
H79C H 1.5793 -0.0642 0.3578 0.075 Uiso 1 1 calc R . .
C80 C 1.37811(19) -0.30319(18) 0.28459(19) 0.0261(9) Uani 1 1 d . . .
C81 C 0.9636(2) -0.0269(2) 0.4068(2) 0.0500(13) Uani 1 1 d . . .
H81A H 0.9757 -0.0255 0.4531 0.075 Uiso 1 1 calc R . .
H81B H 1.0058 -0.0189 0.3834 0.075 Uiso 1 1 calc R . .
H81C H 0.9445 -0.0691 0.3950 0.075 Uiso 1 1 calc R . .
C82 C 1.0584(2) 0.0789(3) 0.0655(3) 0.0506(13) Uani 1 1 d . . .
C83 C 1.0154(3) 0.1271(3) 0.0975(3) 0.079(2) Uani 1 1 d . A .
H83A H 1.0256 0.1249 0.1441 0.119 Uiso 1 1 calc R . .
H83B H 0.9654 0.1183 0.0874 0.119 Uiso 1 1 calc R . .
H83C H 1.0268 0.1698 0.0820 0.119 Uiso 1 1 calc R . .
C84 C 1.0611(7) 0.0933(6) -0.0035(6) 0.069(3) Uiso 0.50 1 d P A 1
C84' C 1.0381(7) 0.0629(6) -0.0096(7) 0.072(4) Uiso 0.50 1 d P A 2
O1S O 0.5027(9) 0.0841(7) 0.5317(8) 0.209(7) Uiso 0.50 1 d PD . .
C2S C 0.4718(11) 0.0480(11) 0.4887(9) 0.176(9) Uiso 0.50 1 d PD . .
C1S C 0.4917(11) -0.0107(8) 0.4714(9) 0.144(7) Uiso 0.50 1 d PD . .
C3S C 0.4088(10) 0.0790(10) 0.4599(11) 0.182(9) Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O4 142.75(8) . .
O2 Dy1 O1 78.40(8) . .
O4 Dy1 O1 132.25(8) . .
O2 Dy1 O3 76.44(8) . .
O4 Dy1 O3 127.02(8) . .
O1 Dy1 O3 73.22(9) . .
O2 Dy1 N7 87.08(9) . .
O4 Dy1 N7 78.87(9) . .
O1 Dy1 N7 140.40(9) . .
O3 Dy1 N7 67.59(9) . .
O2 Dy1 N10 148.76(9) . .
O4 Dy1 N10 67.66(9) . .
O1 Dy1 N10 79.95(9) . .
O3 Dy1 N10 75.91(9) . .
N7 Dy1 N10 95.57(10) . .
O2 Dy1 N1 102.38(9) . .
O4 Dy1 N1 78.26(9) . .
O1 Dy1 N1 66.95(9) . .
O3 Dy1 N1 139.39(9) . .
N7 Dy1 N1 152.65(10) . .
N10 Dy1 N1 89.43(10) . .
O2 Dy1 N4 67.23(8) . .
O4 Dy1 N4 76.69(8) . .
O1 Dy1 N4 123.73(9) . .
O3 Dy1 N4 133.39(9) . .
N7 Dy1 N4 82.01(10) . .
N10 Dy1 N4 144.00(9) . .
N1 Dy1 N4 78.31(10) . .
O2 Dy1 Na1 43.89(6) . .
O4 Dy1 Na1 172.61(6) . .
O1 Dy1 Na1 45.58(6) . .
O3 Dy1 Na1 46.81(6) . .
N7 Dy1 Na1 100.05(7) . .
N10 Dy1 Na1 105.32(7) . .
N1 Dy1 Na1 104.52(7) . .
N4 Dy1 Na1 110.49(7) . .
O6 Dy2 O8 143.05(8) . .
O6 Dy2 O7 77.97(8) . .
O8 Dy2 O7 125.32(8) . .
O6 Dy2 O5 77.64(8) . .
O8 Dy2 O5 132.71(8) . .
O7 Dy2 O5 73.81(8) . .
O6 Dy2 N13 103.50(9) . .
O8 Dy2 N13 77.43(9) . .
O7 Dy2 N13 139.66(9) . .
O5 Dy2 N13 67.41(9) . .
O6 Dy2 N22 148.78(9) . .
O8 Dy2 N22 68.00(9) . .
O7 Dy2 N22 77.21(9) . .
O5 Dy2 N22 77.48(9) . .
N13 Dy2 N22 83.88(10) . .
O6 Dy2 N19 86.65(9) . .
O8 Dy2 N19 79.11(9) . .
O7 Dy2 N19 67.37(9) . .
O5 Dy2 N19 140.36(9) . .
N13 Dy2 N19 152.22(9) . .
N22 Dy2 N19 100.87(10) . .
O6 Dy2 N16 67.26(8) . .
O8 Dy2 N16 76.58(9) . .
O7 Dy2 N16 132.57(9) . .
O5 Dy2 N16 125.28(9) . .
N13 Dy2 N16 81.26(9) . .
N22 Dy2 N16 143.78(9) . .
N19 Dy2 N16 79.02(10) . .
O6 Dy2 Na2 44.02(6) . .
O8 Dy2 Na2 172.29(6) . .
O7 Dy2 Na2 48.37(6) . .
O5 Dy2 Na2 44.77(6) . .
N13 Dy2 Na2 105.06(7) . .
N22 Dy2 Na2 104.79(7) . .
N19 Dy2 Na2 100.17(7) . .
N16 Dy2 Na2 110.91(7) . .
O9 Na1 N12 83.70(12) . 2_645
O9 Na1 O2 91.74(10) . .
N12 Na1 O2 170.95(12) 2_645 .
O9 Na1 O1 89.73(10) . .
N12 Na1 O1 113.07(12) 2_645 .
O2 Na1 O1 74.61(9) . .
O9 Na1 O3 155.44(11) . .
N12 Na1 O3 114.74(12) 2_645 .
O2 Na1 O3 72.00(9) . .
O1 Na1 O3 68.57(9) . .
O9 Na1 N18 118.11(11) . .
N12 Na1 N18 79.54(12) 2_645 .
O2 Na1 N18 95.86(11) . .
O1 Na1 N18 151.17(11) . .
O3 Na1 N18 82.62(10) . .
O9 Na1 Dy1 112.85(8) . .
N12 Na1 Dy1 147.04(10) 2_645 .
O2 Na1 Dy1 42.00(6) . .
O1 Na1 Dy1 42.89(6) . .
O3 Na1 Dy1 43.07(6) . .
N18 Na1 Dy1 113.08(9) . .
O6 Na2 N24 171.42(12) . 2_755
O6 Na2 O5 75.02(9) . .
N24 Na2 O5 113.56(12) 2_755 .
O6 Na2 O10 91.09(11) . .
N24 Na2 O10 89.74(13) 2_755 .
O5 Na2 O10 84.48(11) . .
O6 Na2 O7 72.56(9) . .
N24 Na2 O7 109.93(12) 2_755 .
O5 Na2 O7 69.04(9) . .
O10 Na2 O7 151.53(11) . .
O6 Na2 N6 95.09(11) . .
N24 Na2 N6 77.32(12) 2_755 .
O5 Na2 N6 151.66(11) . .
O10 Na2 N6 122.75(12) . .
O7 Na2 N6 82.69(10) . .
O6 Na2 Dy2 42.29(6) . .
N24 Na2 Dy2 144.57(10) 2_755 .
O5 Na2 Dy2 43.32(6) . .
O10 Na2 Dy2 109.51(9) . .
O7 Na2 Dy2 43.25(6) . .
N6 Na2 Dy2 112.72(9) . .
C7 O1 Dy1 121.7(2) . .
C7 O1 Na1 135.6(2) . .
Dy1 O1 Na1 91.52(9) . .
C17 O2 Dy1 122.6(2) . .
C17 O2 Na1 140.4(2) . .
Dy1 O2 Na1 94.10(9) . .
C27 O3 Dy1 120.9(2) . .
C27 O3 Na1 125.6(2) . .
Dy1 O3 Na1 90.12(9) . .
C37 O4 Dy1 121.0(2) . .
C47 O5 Dy2 120.6(2) . .
C47 O5 Na2 139.0(2) . .
Dy2 O5 Na2 91.90(9) . .
C57 O6 Dy2 122.8(2) . .
C57 O6 Na2 141.9(2) . .
Dy2 O6 Na2 93.70(9) . .
C67 O7 Dy2 121.5(2) . .
C67 O7 Na2 123.7(2) . .
Dy2 O7 Na2 88.37(9) . .
C77 O8 Dy2 121.2(2) . .
C81 O9 Na1 122.8(3) . .
C82 O10 Na2 134.7(3) . .
C1 N1 C8 117.2(3) . .
C1 N1 Dy1 128.4(3) . .
C8 N1 Dy1 114.5(2) . .
C5 N2 C4 116.1(4) . .
C11 N4 C18 116.4(3) . .
C11 N4 Dy1 129.7(2) . .
C18 N4 Dy1 113.5(2) . .
C15 N5 C14 116.5(3) . .
C20 N6 Na2 129.1(3) . .
C21 N7 C28 117.2(3) . .
C21 N7 Dy1 127.0(3) . .
C28 N7 Dy1 115.8(2) . .
C25 N8 C24 115.8(3) . .
C31 N10 C38 117.7(3) . .
C31 N10 Dy1 127.7(2) . .
C38 N10 Dy1 114.4(2) . .
C35 N11 C34 115.7(3) . .
C40 N12 Na1 156.6(3) . 2_655
C41 N13 C48 117.0(3) . .
C41 N13 Dy2 127.9(3) . .
C48 N13 Dy2 115.0(2) . .
C45 N14 C44 115.6(3) . .
C51 N16 C58 116.7(3) . .
C51 N16 Dy2 130.2(2) . .
C58 N16 Dy2 113.1(2) . .
C55 N17 C54 115.8(3) . .
C60 N18 Na1 118.1(3) . .
C61 N19 C68 116.7(3) . .
C61 N19 Dy2 128.4(3) . .
C68 N19 Dy2 114.8(2) . .
C65 N20 C64 115.8(3) . .
C71 N22 C78 117.5(3) . .
C71 N22 Dy2 128.5(2) . .
C78 N22 Dy2 114.0(2) . .
C75 N23 C74 116.4(3) . .
C80 N24 Na2 154.0(3) . 2_745
N1 C1 C2 123.1(4) . .
C3 C2 C1 121.4(4) . .
C2 C3 C4 116.8(4) . .
C2 C3 C9 122.4(4) . .
C4 C3 C9 120.8(4) . .
N2 C4 C8 122.4(4) . .
N2 C4 C3 119.2(4) . .
C8 C4 C3 118.4(4) . .
N2 C5 C6 126.3(4) . .
C7 C6 C5 119.6(4) . .
C7 C6 C10 121.7(4) . .
C5 C6 C10 118.7(4) . .
O1 C7 C6 124.9(3) . .
O1 C7 C8 120.3(3) . .
C6 C7 C8 114.8(4) . .
N1 C8 C4 123.1(4) . .
N1 C8 C7 116.1(3) . .
C4 C8 C7 120.7(4) . .
N3 C10 C6 176.7(5) . .
N4 C11 C12 123.4(3) . .
C13 C12 C11 120.8(4) . .
C12 C13 C14 117.4(3) . .
C12 C13 C19 122.7(4) . .
C14 C13 C19 119.9(4) . .
N5 C14 C18 123.4(3) . .
N5 C14 C13 119.0(3) . .
C18 C14 C13 117.6(3) . .
N5 C15 C16 125.0(3) . .
C17 C16 C15 120.2(3) . .
C17 C16 C20 119.2(3) . .
C15 C16 C20 120.6(3) . .
O2 C17 C16 124.8(3) . .
O2 C17 C18 120.4(3) . .
C16 C17 C18 114.8(3) . .
N4 C18 C14 124.3(3) . .
N4 C18 C17 115.7(3) . .
C14 C18 C17 120.0(3) . .
N6 C20 C16 176.4(4) . .
N7 C21 C22 122.4(4) . .
C23 C22 C21 121.8(4) . .
C22 C23 C24 116.7(4) . .
C22 C23 C29 122.4(4) . .
C24 C23 C29 120.9(4) . .
N8 C24 C28 122.8(3) . .
N8 C24 C23 118.9(4) . .
C28 C24 C23 118.3(3) . .
N8 C25 C26 126.0(4) . .
C27 C26 C25 120.3(3) . .
C27 C26 C30 120.2(3) . .
C25 C26 C30 119.5(3) . .
O3 C27 C26 126.0(3) . .
O3 C27 C28 119.9(3) . .
C26 C27 C28 114.0(3) . .
N7 C28 C24 123.5(3) . .
N7 C28 C27 115.5(3) . .
C24 C28 C27 120.9(3) . .
N9 C30 C26 177.2(4) . .
N10 C31 C32 121.8(3) . .
C33 C32 C31 122.1(4) . .
C32 C33 C34 117.4(3) . .
C32 C33 C39 122.9(4) . .
C34 C33 C39 119.7(4) . .
N11 C34 C38 123.0(3) . .
N11 C34 C33 119.7(3) . .
C38 C34 C33 117.2(3) . .
N11 C35 C36 125.8(3) . .
C37 C36 C35 120.0(3) . .
C37 C36 C40 118.8(3) . .
C35 C36 C40 121.2(3) . .
O4 C37 C36 124.2(3) . .
O4 C37 C38 120.7(3) . .
C36 C37 C38 115.1(3) . .
N10 C38 C34 123.7(3) . .
N10 C38 C37 115.9(3) . .
C34 C38 C37 120.4(3) . .
N12 C40 C36 178.3(4) . .
N13 C41 C42 123.2(4) . .
C43 C42 C41 121.0(4) . .
C42 C43 C44 117.0(4) . .
C42 C43 C49 122.1(4) . .
C44 C43 C49 120.8(4) . .
N14 C44 C48 122.6(4) . .
N14 C44 C43 118.8(4) . .
C48 C44 C43 118.6(4) . .
N14 C45 C46 126.5(4) . .
C47 C46 C45 119.4(4) . .
C47 C46 C50 121.9(4) . .
C45 C46 C50 118.7(3) . .
O5 C47 C46 125.1(3) . .
O5 C47 C48 120.3(3) . .
C46 C47 C48 114.6(3) . .
N13 C48 C44 123.1(3) . .
N13 C48 C47 115.7(3) . .
C44 C48 C47 121.3(3) . .
N15 C50 C46 175.6(5) . .
N16 C51 C52 122.9(3) . .
C53 C52 C51 121.6(3) . .
C52 C53 C54 116.9(3) . .
C52 C53 C59 123.5(3) . .
C54 C53 C59 119.6(3) . .
N17 C54 C58 123.8(3) . .
N17 C54 C53 118.3(3) . .
C58 C54 C53 117.9(3) . .
N17 C55 C56 125.2(3) . .
C57 C56 C55 120.8(3) . .
C57 C56 C60 118.8(3) . .
C55 C56 C60 120.3(3) . .
O6 C57 C56 125.0(3) . .
O6 C57 C58 120.3(3) . .
C56 C57 C58 114.7(3) . .
N16 C58 C54 124.0(3) . .
N16 C58 C57 116.3(3) . .
C54 C58 C57 119.7(3) . .
N18 C60 C56 177.7(5) . .
N19 C61 C62 123.8(4) . .
C63 C62 C61 120.7(4) . .
C62 C63 C64 117.1(4) . .
C62 C63 C69 121.9(4) . .
C64 C63 C69 120.9(4) . .
N20 C64 C68 122.4(3) . .
N20 C64 C63 119.3(3) . .
C68 C64 C63 118.3(3) . .
N20 C65 C66 126.3(4) . .
C65 C66 C67 119.9(3) . .
C65 C66 C70 119.4(3) . .
C67 C66 C70 120.7(3) . .
O7 C67 C66 125.2(3) . .
O7 C67 C68 120.3(3) . .
C66 C67 C68 114.5(3) . .
N19 C68 C64 123.2(3) . .
N19 C68 C67 115.8(3) . .
C64 C68 C67 121.0(3) . .
N21 C70 C66 177.3(4) . .
N22 C71 C72 122.5(3) . .
C73 C72 C71 121.4(4) . .
C72 C73 C74 117.6(3) . .
C72 C73 C79 122.6(4) . .
C74 C73 C79 119.9(3) . .
N23 C74 C78 123.0(3) . .
N23 C74 C73 119.8(3) . .
C78 C74 C73 117.3(3) . .
N23 C75 C76 125.2(3) . .
C77 C76 C75 120.0(3) . .
C77 C76 C80 118.7(3) . .
C75 C76 C80 121.3(3) . .
O8 C77 C76 124.1(3) . .
O8 C77 C78 120.9(3) . .
C76 C77 C78 115.1(3) . .
N22 C78 C74 123.8(3) . .
N22 C78 C77 115.8(3) . .
C74 C78 C77 120.4(3) . .
N24 C80 C76 179.8(5) . .
O10 C82 C84 127.4(6) . .
O10 C82 C83 120.7(5) . .
C84 C82 C83 110.6(6) . .
O10 C82 C84' 118.8(6) . .
C84 C82 C84' 28.6(6) . .
C83 C82 C84' 117.9(6) . .
C2S O1S C1S 54.2(13) . 3_656
O1S C2S C1S 72.9(16) . 3_656
O1S C2S C1S 127(2) . .
C1S C2S C1S 58.5(19) 3_656 .
O1S C2S C3S 110.7(19) . .
C1S C2S C3S 157(2) 3_656 .
C1S C2S C3S 122.4(17) . .
C1S C1S C2S 62.1(17) 3_656 3_656
C1S C1S C2S 59.5(14) 3_656 .
C2S C1S C2S 121.5(19) 3_656 .
C1S C1S O1S 112(2) 3_656 3_656
C2S C1S O1S 52.8(11) 3_656 3_656
C2S C1S O1S 160.9(18) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.305(2) .
Dy1 O4 2.310(2) .
Dy1 O1 2.340(2) .
Dy1 O3 2.346(2) .
Dy1 N7 2.479(3) .
Dy1 N10 2.493(3) .
Dy1 N1 2.527(3) .
Dy1 N4 2.541(3) .
Dy1 Na1 3.4362(13) .
Dy2 O6 2.306(2) .
Dy2 O8 2.306(2) .
Dy2 O7 2.344(2) .
Dy2 O5 2.348(2) .
Dy2 N13 2.495(3) .
Dy2 N22 2.497(3) .
Dy2 N19 2.506(3) .
Dy2 N16 2.554(3) .
Dy2 Na2 3.4200(14) .
Na1 O9 2.376(3) .
Na1 N12 2.377(4) 2_645
Na1 O2 2.389(3) .
Na1 O1 2.455(3) .
Na1 O3 2.505(3) .
Na1 N18 2.686(4) .
Na2 O6 2.381(3) .
Na2 N24 2.395(4) 2_755
Na2 O5 2.410(3) .
Na2 O10 2.449(4) .
Na2 O7 2.557(3) .
Na2 N6 2.629(4) .
O1 C7 1.285(4) .
O2 C17 1.282(4) .
O3 C27 1.290(4) .
O4 C37 1.281(4) .
O5 C47 1.290(4) .
O6 C57 1.282(4) .
O7 C67 1.282(4) .
O8 C77 1.280(4) .
O9 C81 1.416(5) .
O10 C82 1.214(5) .
N1 C1 1.326(5) .
N1 C8 1.365(5) .
N2 C5 1.303(6) .
N2 C4 1.373(5) .
N3 C10 1.143(6) .
N4 C11 1.325(4) .
N4 C18 1.368(4) .
N5 C15 1.314(5) .
N5 C14 1.362(5) .
N6 C20 1.147(5) .
N7 C21 1.333(4) .
N7 C28 1.365(4) .
N8 C25 1.317(5) .
N8 C24 1.369(5) .
N9 C30 1.146(5) .
N10 C31 1.331(4) .
N10 C38 1.354(4) .
N11 C35 1.317(5) .
N11 C34 1.368(5) .
N12 C40 1.136(5) .
N12 Na1 2.377(4) 2_655
N13 C41 1.320(5) .
N13 C48 1.368(5) .
N14 C45 1.310(5) .
N14 C44 1.382(5) .
N15 C50 1.142(5) .
N16 C51 1.330(4) .
N16 C58 1.364(4) .
N17 C55 1.315(5) .
N17 C54 1.372(4) .
N18 C60 1.143(5) .
N19 C61 1.325(4) .
N19 C68 1.370(5) .
N20 C65 1.317(5) .
N20 C64 1.380(5) .
N21 C70 1.137(5) .
N22 C71 1.325(4) .
N22 C78 1.363(4) .
N23 C75 1.313(5) .
N23 C74 1.364(5) .
N24 C80 1.142(5) .
N24 Na2 2.395(4) 2_745
C1 C2 1.394(6) .
C2 C3 1.372(6) .
C3 C4 1.420(6) .
C3 C9 1.498(6) .
C4 C8 1.408(5) .
C5 C6 1.410(6) .
C6 C7 1.401(5) .
C6 C10 1.427(6) .
C7 C8 1.436(5) .
C11 C12 1.403(5) .
C12 C13 1.375(5) .
C13 C14 1.421(5) .
C13 C19 1.505(5) .
C14 C18 1.405(5) .
C15 C16 1.416(5) .
C16 C17 1.401(5) .
C16 C20 1.441(5) .
C17 C18 1.444(5) .
C21 C22 1.395(6) .
C22 C23 1.371(6) .
C23 C24 1.425(5) .
C23 C29 1.489(6) .
C24 C28 1.399(5) .
C25 C26 1.404(5) .
C26 C27 1.397(5) .
C26 C30 1.438(5) .
C27 C28 1.450(5) .
C31 C32 1.392(5) .
C32 C33 1.361(5) .
C33 C34 1.420(5) .
C33 C39 1.508(5) .
C34 C38 1.412(5) .
C35 C36 1.413(5) .
C36 C37 1.396(5) .
C36 C40 1.437(5) .
C37 C38 1.431(5) .
C41 C42 1.393(6) .
C42 C43 1.366(6) .
C43 C44 1.417(5) .
C43 C49 1.501(6) .
C44 C48 1.395(5) .
C45 C46 1.418(6) .
C46 C47 1.404(5) .
C46 C50 1.430(6) .
C47 C48 1.444(5) .
C51 C52 1.397(5) .
C52 C53 1.368(5) .
C53 C54 1.426(5) .
C53 C59 1.498(5) .
C54 C58 1.404(5) .
C55 C56 1.412(5) .
C56 C57 1.396(5) .
C56 C60 1.437(5) .
C57 C58 1.446(5) .
C61 C62 1.388(5) .
C62 C63 1.371(6) .
C63 C64 1.426(5) .
C63 C69 1.500(6) .
C64 C68 1.399(5) .
C65 C66 1.399(5) .
C66 C67 1.402(5) .
C66 C70 1.438(5) .
C67 C68 1.445(5) .
C71 C72 1.394(5) .
C72 C73 1.373(5) .
C73 C74 1.420(5) .
C73 C79 1.504(5) .
C74 C78 1.409(5) .
C75 C76 1.422(5) .
C76 C77 1.393(5) .
C76 C80 1.424(5) .
C77 C78 1.437(5) .
C82 C84 1.475(14) .
C82 C83 1.483(7) .
C82 C84' 1.624(14) .
O1S C2S 1.285(16) .
O1S C1S 1.54(2) 3_656
C2S C1S 1.31(3) 3_656
C2S C1S 1.34(2) .
C2S C3S 1.46(3) .
C1S C1S 1.30(3) 3_656
C1S C2S 1.31(3) 3_656
C1S O1S 1.54(2) 3_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9S N20 0.84 2.03 2.851(4) 165.7 3_756
