#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:09:17 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/61/4346132.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_4346132
loop_
_publ_author_name
'Bala, Sukhen'
'Sen Bishwas, Mousumi'
'Pramanik, Bhaskar'
'Khanra, Sumit'
'Fromm, Katharina M.'
'Poddar, Pankaj'
'Mondal, Raju'
_publ_section_title
;
 Construction of Polynuclear Lanthanide (Ln = Dy(III), Tb(III), and
 Nd(III)) Cage Complexes Using Pyridine-Pyrazole-Based Ligands: Versatile
 Molecular Topologies and SMM Behavior.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8197
_journal_page_last               8206
_journal_paper_doi               10.1021/acs.inorgchem.5b00334
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C108 H114 Dy8 N34 O28'
_chemical_formula_weight         3636.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.305(2)
_cell_angle_beta                 110.042(2)
_cell_angle_gamma                94.732(2)
_cell_formula_units_Z            1
_cell_length_a                   14.4489(7)
_cell_length_b                   16.4770(9)
_cell_length_c                   18.7596(10)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.37
_cell_volume                     3830.8(4)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52086
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.918
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), wR2(int)=0.1011 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.173
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         16942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0971P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                8841
_reflns_number_total             16942
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b00334_si_004.cif
_cod_data_source_block           12sb050
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3830.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4346132
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.44216(3) 0.05593(3) 0.42168(3) 0.03555(14) Uani 1 1 d .
Dy2 Dy 0.29257(3) -0.14105(3) 0.20218(3) 0.03494(14) Uani 1 1 d .
Dy3 Dy 0.28809(3) -0.14497(3) 0.40910(3) 0.03839(14) Uani 1 1 d .
Dy4 Dy 0.14007(4) -0.22726(3) -0.06422(3) 0.04441(15) Uani 1 1 d .
N2B N 0.0678(7) -0.2402(5) 0.0324(5) 0.050(2) Uani 1 1 d .
O1S O 0.3939(4) -0.1014(4) 0.3434(4) 0.0413(17) Uani 1 1 d .
O4S O 0.5601(5) 0.0649(4) 0.3546(4) 0.0490(19) Uani 1 1 d .
H4SA H 0.6169 0.0915 0.3901 0.073 Uiso 1 1 calc R
C1B C -0.1248(9) -0.3043(8) -0.2036(8) 0.064(3) Uani 1 1 d .
H1BA H -0.0975 -0.2960 -0.2395 0.076 Uiso 1 1 calc R
N3B N 0.1206(5) -0.2213(5) 0.1143(5) 0.043(2) Uani 1 1 d .
O1B O 0.1926(4) -0.1689(4) 0.2714(4) 0.0376(16) Uani 1 1 d .
O1 O 0.3375(5) 0.0136(4) 0.2810(4) 0.0392(16) Uani 1 1 d .
N4B N 0.0506(7) -0.2465(6) 0.2696(5) 0.056(3) Uani 1 1 d .
N1 N 0.0693(6) -0.1047(6) -0.1113(5) 0.043(2) Uani 1 1 d .
N5B N 0.1053(6) -0.2187(6) 0.3545(5) 0.050(2) Uani 1 1 d .
C6 C 0.1462(7) -0.0093(7) 0.0306(6) 0.039(2) Uani 1 1 d .
O2S O 0.3180(5) -0.2807(4) 0.1989(4) 0.0480(18) Uani 1 1 d .
H2SA H 0.3127 -0.2866 0.2390 0.072 Uiso 1 1 calc R
C8B C 0.0552(7) -0.2419(7) 0.1434(6) 0.044(3) Uani 1 1 d .
O2 O 0.5605(4) 0.1830(4) 0.5205(4) 0.0420(17) Uani 1 1 d .
C8 C 0.2403(7) 0.0347(6) 0.1631(6) 0.040(2) Uani 1 1 d .
O7S O 0.2979(5) -0.2863(4) 0.3339(4) 0.0472(18) Uani 1 1 d .
H7SA H 0.3051 -0.2877 0.2920 0.071 Uiso 1 1 calc R
N3 N 0.2280(6) -0.0531(5) 0.1271(5) 0.040(2) Uani 1 1 d .
N4 N 0.3324(7) 0.1597(6) 0.2954(5) 0.056(3) Uani 1 1 d .
C6A C 0.6159(7) -0.1389(7) 0.2156(7) 0.043(3) Uani 1 1 d .
N1B N -0.0622(7) -0.2812(6) -0.1219(6) 0.054(2) Uani 1 1 d .
C16B C 0.1820(8) -0.1736(7) 0.5366(6) 0.046(3) Uani 1 1 d .
N5 N 0.4011(6) 0.1808(5) 0.3770(5) 0.040(2) Uani 1 1 d .
C10B C 0.0521(8) -0.2315(7) 0.3929(7) 0.053(3) Uani 1 1 d .
H10A H -0.0154 -0.2602 0.3602 0.063 Uiso 1 1 calc R
O1A O 0.2831(5) -0.2155(5) 0.0586(4) 0.0425(17) Uani 1 1 d .
C9B C 0.0996(7) -0.2185(7) 0.2342(6) 0.041(2) Uani 1 1 d .
O6S O 0.4116(4) -0.0114(4) 0.5091(4) 0.0359(15) Uani 1 1 d .
O2B O 0.2596(5) -0.1546(5) 0.5177(4) 0.054(2) Uani 1 1 d .
N4A N 0.3681(7) -0.2818(6) -0.0219(6) 0.057(3) Uani 1 1 d .
C10 C 0.4271(8) 0.2628(7) 0.4173(7) 0.056(3) Uani 1 1 d .
H10B H 0.3971 0.2977 0.3905 0.067 Uiso 1 1 calc R
N2 N 0.1681(6) -0.0797(5) 0.0443(5) 0.041(2) Uani 1 1 d .
N2A N 0.5526(6) -0.1011(6) 0.2467(5) 0.046(2) Uani 1 1 d .
H2AA H 0.5705 -0.0627 0.2967 0.055 Uiso 1 1 calc R
C6B C -0.0299(7) -0.2739(7) 0.0127(7) 0.048(3) Uani 1 1 d .
C5B C -0.1009(8) -0.2964(7) -0.0724(7) 0.053(3) Uani 1 1 d .
C5 C 0.0892(8) -0.0186(8) -0.0530(8) 0.056(3) Uani 1 1 d .
C4B C -0.2042(8) -0.3294(8) -0.0979(7) 0.065(4) Uani 1 1 d .
H4BB H -0.2310 -0.3373 -0.0616 0.078 Uiso 1 1 calc R
N5A N 0.2732(7) -0.3075(6) -0.0873(6) 0.061(3) Uani 1 1 d .
C13B C 0.0284(11) -0.2104(11) 0.5879(9) 0.088(5) Uani 1 1 d .
H13A H -0.0229 -0.2232 0.6044 0.106 Uiso 1 1 calc R
C11 C 0.5013(8) 0.3098(7) 0.5041(7) 0.055(3) Uani 1 1 d .
N3A N 0.4558(6) -0.1311(6) 0.1889(5) 0.046(2) Uani 1 1 d .
C12B C 0.0068(10) -0.2255(8) 0.5054(8) 0.070(4) Uani 1 1 d .
H12A H -0.0598 -0.2479 0.4668 0.084 Uiso 1 1 calc R
C7B C -0.0415(7) -0.2748(7) 0.0847(6) 0.051(3) Uani 1 1 d .
H7BA H -0.1002 -0.2931 0.0904 0.061 Uiso 1 1 calc R
C4 C 0.0547(8) 0.0453(8) -0.0756(6) 0.054(3) Uani 1 1 d .
H4B H 0.0671 0.1016 -0.0348 0.064 Uiso 1 1 calc R
C8A C 0.4606(8) -0.1928(7) 0.1202(7) 0.048(3) Uani 1 1 d .
O2A O 0.0973(6) -0.2878(5) -0.2002(5) 0.062(2) Uani 1 1 d .
C7 C 0.1906(7) 0.0689(7) 0.1056(6) 0.042(2) Uani 1 1 d .
H7A H 0.1873 0.1275 0.1140 0.050 Uiso 1 1 calc R
C15B C 0.2016(10) -0.1604(9) 0.6208(8) 0.071(4) Uani 1 1 d .
H15A H 0.2680 -0.1402 0.6599 0.086 Uiso 1 1 calc R
C5A C 0.7240(7) -0.1163(8) 0.2636(7) 0.048(3) Uani 1 1 d .
C2 C -0.0199(9) -0.0548(9) -0.2160(8) 0.062(3) Uani 1 1 d .
H2A H -0.0589 -0.0686 -0.2714 0.075 Uiso 1 1 calc R
C9A C 0.3636(9) -0.2330(7) 0.0492(7) 0.051(3) Uani 1 1 d .
C7A C 0.5592(8) -0.1978(8) 0.1359(7) 0.055(3) Uani 1 1 d .
H7AA H 0.5831 -0.2344 0.0992 0.066 Uiso 1 1 calc R
C3 C 0.0011(9) 0.0301(8) -0.1577(8) 0.060(3) Uani 1 1 d .
H3A H -0.0198 0.0758 -0.1728 0.071 Uiso 1 1 calc R
C4A C 0.7820(8) -0.1503(9) 0.2237(8) 0.063(3) Uani 1 1 d .
H4AB H 0.7540 -0.1892 0.1682 0.076 Uiso 1 1 calc R
C14B C 0.1269(10) -0.1763(10) 0.6443(8) 0.081(4) Uani 1 1 d .
H14A H 0.1420 -0.1640 0.6999 0.097 Uiso 1 1 calc R
C9 C 0.3080(7) 0.0718(7) 0.2521(6) 0.045(3) Uani 1 1 d .
C11B C 0.0829(8) -0.2076(8) 0.4796(7) 0.057(3) Uani 1 1 d .
C2B C -0.2252(9) -0.3389(8) -0.2326(8) 0.068(4) Uani 1 1 d .
H2BA H -0.2670 -0.3551 -0.2879 0.082 Uiso 1 1 calc R
C3B C -0.2633(9) -0.3494(9) -0.1784(9) 0.081(4) Uani 1 1 d .
H3BA H -0.3325 -0.3711 -0.1973 0.097 Uiso 1 1 calc R
N1A N 0.7606(9) -0.0604(9) 0.3480(8) 0.097(4) Uani 1 1 d .
C1A C 0.8718(12) -0.0378(9) 0.3909(10) 0.093(5) Uani 1 1 d .
H1AB H 0.9022 0.0017 0.4462 0.112 Uiso 1 1 calc R
C2A C 0.9306(9) -0.0738(11) 0.3505(11) 0.082(5) Uani 1 1 d .
H2AB H 1.0002 -0.0635 0.3784 0.098 Uiso 1 1 calc R
C16A C 0.1022(9) -0.3598(8) -0.2532(7) 0.061(3) Uani 1 1 d .
C15A C 0.0297(11) -0.3951(10) -0.3347(7) 0.079(4) Uani 1 1 d .
H15B H -0.0213 -0.3661 -0.3503 0.095 Uiso 1 1 calc R
C3A C 0.8838(12) -0.1253(13) 0.2681(11) 0.096(5) Uani 1 1 d .
H3AA H 0.9247 -0.1450 0.2397 0.115 Uiso 1 1 calc R
C11A C 0.1822(12) -0.4032(11) -0.2346(8) 0.091(5) Uani 1 1 d .
C12A C 0.1835(15) -0.4848(11) -0.2943(9) 0.120(7) Uani 1 1 d .
H12B H 0.2311 -0.5170 -0.2795 0.144 Uiso 1 1 calc R
C10A C 0.2706(12) -0.3684(10) -0.1551(9) 0.085(4) Uani 1 1 d .
H10C H 0.3278 -0.3911 -0.1530 0.103 Uiso 1 1 calc R
C14A C 0.0338(16) -0.4763(12) -0.3946(9) 0.115(6) Uani 1 1 d .
H14B H -0.0170 -0.5031 -0.4476 0.138 Uiso 1 1 calc R
C16 C 0.5615(8) 0.2703(7) 0.5491(7) 0.046(3) Uani 1 1 d .
C13A C 0.1158(18) -0.5134(14) -0.3708(12) 0.137(9) Uani 1 1 d .
H13B H 0.1233 -0.5613 -0.4113 0.165 Uiso 1 1 calc R
C12 C 0.5065(11) 0.4023(9) 0.5402(9) 0.085(5) Uani 1 1 d .
H12C H 0.4655 0.4288 0.5091 0.102 Uiso 1 1 calc R
C13 C 0.5727(11) 0.4538(8) 0.6220(9) 0.104(6) Uani 1 1 d .
H13C H 0.5729 0.5133 0.6477 0.124 Uiso 1 1 calc R
C14 C 0.6378(11) 0.4131(8) 0.6633(8) 0.079(4) Uani 1 1 d .
H14C H 0.6849 0.4474 0.7168 0.095 Uiso 1 1 calc R
C15 C 0.6362(8) 0.3238(7) 0.6289(7) 0.051(3) Uani 1 1 d .
C1 C 0.0165(8) -0.1178(8) -0.1918(7) 0.050(3) Uani 1 1 d .
H1A H 0.0049 -0.1739 -0.2326 0.061 Uiso 1 1 calc R
O1D O 0.2759(6) -0.1306(6) -0.0638(5) 0.060(2) Uani 1 1 d .
O1DA O 0.0933(7) -0.3866(6) -0.0945(7) 0.083(3) Uani 1 1 d .
N1D N 0.3435(12) 0.0095(10) -0.0398(10) 0.119(5) Uani 1 1 d .
N1DA N -0.0439(12) -0.5011(9) -0.1445(11) 0.127(6) Uani 1 1 d .
C3D C 0.3277(14) -0.0552(17) -0.0131(15) 0.128(8) Uani 1 1 d .
H3DA H 0.3555 -0.0431 0.0432 0.154 Uiso 1 1 calc R
C3DA C 0.039(2) -0.4317(12) -0.0925(14) 0.166(12) Uani 1 1 d .
H3DB H 0.0519 -0.4215 -0.0377 0.200 Uiso 1 1 calc R
C1D C 0.400(2) 0.1024(14) 0.0207(15) 0.205(13) Uani 1 1 d .
H1DA H 0.4266 0.1041 0.0758 0.307 Uiso 1 1 calc R
H1DB H 0.3549 0.1419 0.0175 0.307 Uiso 1 1 calc R
H1DC H 0.4547 0.1207 0.0076 0.307 Uiso 1 1 calc R
C2DA C -0.1165(15) -0.5419(12) -0.1254(15) 0.143(9) Uani 1 1 d .
H2DA H -0.0968 -0.5178 -0.0665 0.215 Uiso 1 1 calc R
H2DB H -0.1209 -0.6048 -0.1454 0.215 Uiso 1 1 calc R
H2DC H -0.1812 -0.5309 -0.1514 0.215 Uiso 1 1 calc R
C2D C 0.2983(16) -0.0096(14) -0.1318(10) 0.150(9) Uani 1 1 d .
H2DD H 0.2641 -0.0712 -0.1630 0.224 Uiso 1 1 calc R
H2DE H 0.3513 0.0035 -0.1488 0.224 Uiso 1 1 calc R
H2DF H 0.2508 0.0268 -0.1418 0.224 Uiso 1 1 calc R
C1DA C -0.0628(19) -0.5278(13) -0.2315(11) 0.160(10) Uani 1 1 d .
H1DD H -0.0086 -0.4957 -0.2366 0.239 Uiso 1 1 calc R
H1DE H -0.1254 -0.5149 -0.2594 0.239 Uiso 1 1 calc R
H1DF H -0.0670 -0.5904 -0.2560 0.239 Uiso 1 1 calc R
O3S O 0.1960(7) -0.0261(6) 0.4256(6) 0.012(2) Uiso 0.50 1 d P
O3S' O 0.2892(9) 0.0898(8) 0.4317(7) 0.030(3) Uiso 0.50 1 d 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'
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'
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 O1 133.1(2) . .
O2 Dy1 O3S' 102.3(3) . .
O1 Dy1 O3S' 79.2(3) . .
O2 Dy1 O1S 151.2(2) . .
O1 Dy1 O1S 66.4(2) . .
O3S' Dy1 O1S 102.6(3) . .
O2 Dy1 O6S 72.6(2) . 2_656
O1 Dy1 O6S 133.1(2) . 2_656
O3S' Dy1 O6S 141.0(3) . 2_656
O1S Dy1 O6S 78.9(2) . 2_656
O2 Dy1 O6S 100.0(2) . .
O1 Dy1 O6S 124.6(2) . .
O3S' Dy1 O6S 74.7(3) . .
O1S Dy1 O6S 72.9(2) . .
O6S Dy1 O6S 68.6(2) 2_656 .
O2 Dy1 O4S 79.3(2) . .
O1 Dy1 O4S 75.2(2) . .
O3S' Dy1 O4S 145.1(3) . .
O1S Dy1 O4S 88.5(2) . .
O6S Dy1 O4S 73.2(2) 2_656 .
O6S Dy1 O4S 139.9(2) . .
O2 Dy1 N5 72.9(2) . .
O1 Dy1 N5 63.9(2) . .
O3S' Dy1 N5 69.1(3) . .
O1S Dy1 N5 130.4(2) . .
O6S Dy1 N5 138.5(2) 2_656 .
O6S Dy1 N5 140.3(2) . .
O4S Dy1 N5 78.4(2) . .
O2 Dy1 Dy3 139.11(17) . .
O1 Dy1 Dy3 86.54(16) . .
O3S' Dy1 Dy3 71.9(3) . .
O1S Dy1 Dy3 40.83(15) . .
O6S Dy1 Dy3 87.07(14) 2_656 .
O6S Dy1 Dy3 39.08(14) . .
O4S Dy1 Dy3 128.85(15) . .
N5 Dy1 Dy3 134.40(17) . .
O2 Dy1 Dy3 35.91(17) . 2_656
O1 Dy1 Dy3 147.13(16) . 2_656
O3S' Dy1 Dy3 128.4(3) . 2_656
O1S Dy1 Dy3 115.39(15) . 2_656
O6S Dy1 Dy3 36.66(14) 2_656 2_656
O6S Dy1 Dy3 84.15(14) . 2_656
O4S Dy1 Dy3 72.06(16) . 2_656
N5 Dy1 Dy3 105.69(17) . 2_656
Dy3 Dy1 Dy3 116.785(14) . 2_656
O2 Dy1 Dy2 158.00(17) . .
O1 Dy1 Dy2 33.01(15) . .
O3S' Dy1 Dy2 91.7(3) . .
O1S Dy1 Dy2 33.45(15) . .
O6S Dy1 Dy2 106.84(14) 2_656 .
O6S Dy1 Dy2 100.04(14) . .
O4S Dy1 Dy2 79.54(15) . .
N5 Dy1 Dy2 96.92(17) . .
Dy3 Dy1 Dy2 61.463(12) . .
Dy3 Dy1 Dy2 138.799(16) 2_656 .
O2 Dy1 Dy1 85.68(17) . 2_656
O1 Dy1 Dy1 139.22(16) . 2_656
O3S' Dy1 Dy1 108.0(3) . 2_656
O1S Dy1 Dy1 72.86(15) . 2_656
O6S Dy1 Dy1 34.39(15) 2_656 2_656
O6S Dy1 Dy1 34.18(14) . 2_656
O4S Dy1 Dy1 106.88(17) . 2_656
N5 Dy1 Dy1 156.73(18) . 2_656
Dy3 Dy1 Dy1 59.878(14) . 2_656
Dy3 Dy1 Dy1 56.908(13) 2_656 2_656
Dy2 Dy1 Dy1 106.301(18) . 2_656
O2S Dy2 O1 146.6(2) . .
O2S Dy2 O1S 80.1(2) . .
O1 Dy2 O1S 66.9(2) . .
O2S Dy2 O1B 79.4(2) . .
O1 Dy2 O1B 93.4(2) . .
O1S Dy2 O1B 69.6(2) . .
O2S Dy2 N3 148.1(3) . .
O1 Dy2 N3 64.6(2) . .
O1S Dy2 N3 131.5(2) . .
O1B Dy2 N3 112.6(3) . .
O2S Dy2 N3B 83.8(3) . .
O1 Dy2 N3B 122.8(2) . .
O1S Dy2 N3B 133.5(3) . .
O1B Dy2 N3B 64.7(3) . .
N3 Dy2 N3B 76.1(3) . .
O2S Dy2 N3A 81.6(3) . .
O1 Dy2 N3A 89.3(3) . .
O1S Dy2 N3A 83.6(3) . .
O1B Dy2 N3A 149.3(3) . .
N3 Dy2 N3A 96.1(3) . .
N3B Dy2 N3A 136.5(3) . .
O2S Dy2 O1A 79.0(2) . .
O1 Dy2 O1A 125.6(2) . .
O1S Dy2 O1A 144.2(2) . .
O1B Dy2 O1A 133.4(2) . .
N3 Dy2 O1A 71.4(2) . .
N3B Dy2 O1A 72.2(3) . .
N3A Dy2 O1A 64.8(2) . .
O2S Dy2 Dy3 74.36(17) . .
O1 Dy2 Dy3 81.82(16) . .
O1S Dy2 Dy3 36.55(14) . .
O1B Dy2 Dy3 33.26(15) . .
N3 Dy2 Dy3 132.01(19) . .
N3B Dy2 Dy3 97.0(2) . .
N3A Dy2 Dy3 117.7(2) . .
O1A Dy2 Dy3 152.28(16) . .
O2S Dy2 Dy1 113.76(17) . .
O1 Dy2 Dy1 32.99(16) . .
O1S Dy2 Dy1 33.95(17) . .
O1B Dy2 Dy1 80.90(15) . .
N3 Dy2 Dy1 97.59(18) . .
N3B Dy2 Dy1 138.12(19) . .
N3A Dy2 Dy1 84.99(19) . .
O1A Dy2 Dy1 145.74(15) . .
Dy3 Dy2 Dy1 56.364(12) . .
O2B Dy3 O7S 105.2(3) . .
O2B Dy3 O1B 137.7(2) . .
O7S Dy3 O1B 76.3(2) . .
O2B Dy3 O6S 85.8(2) . .
O7S Dy3 O6S 133.8(2) . .
O1B Dy3 O6S 124.4(2) . .
O2B Dy3 O2 78.6(3) . 2_656
O7S Dy3 O2 67.9(2) . 2_656
O1B Dy3 O2 135.5(2) . 2_656
O6S Dy3 O2 70.9(2) . 2_656
O2B Dy3 O3S 84.6(3) . .
O7S Dy3 O3S 150.2(3) . .
O1B Dy3 O3S 77.8(3) . .
O6S Dy3 O3S 73.9(3) . .
O2 Dy3 O3S 141.8(3) 2_656 .
O2B Dy3 O1S 154.0(2) . .
O7S Dy3 O1S 82.7(2) . .
O1B Dy3 O1S 68.0(2) . .
O6S Dy3 O1S 71.7(2) . .
O2 Dy3 O1S 81.7(2) 2_656 .
O3S Dy3 O1S 100.9(3) . .
O2B Dy3 N5B 73.4(3) . .
O7S Dy3 N5B 82.5(3) . .
O1B Dy3 N5B 64.8(2) . .
O6S Dy3 N5B 142.5(3) . .
O2 Dy3 N5B 131.7(3) 2_656 .
O3S Dy3 N5B 73.4(3) . .
O1S Dy3 N5B 132.6(2) . .
O2B Dy3 Dy1 123.62(17) . .
O7S Dy3 Dy1 121.22(17) . .
O1B Dy3 Dy1 86.41(15) . .
O6S Dy3 Dy1 39.30(15) . .
O2 Dy3 Dy1 90.15(15) 2_656 .
O3S Dy3 Dy1 71.1(2) . .
O1S Dy3 Dy1 39.28(16) . .
N5B Dy3 Dy1 138.1(2) . .
O2B Dy3 Dy1 79.45(17) . 2_656
O7S Dy3 Dy1 100.36(17) . 2_656
O1B Dy3 Dy1 142.68(14) . 2_656
O6S Dy3 Dy1 36.62(15) . 2_656
O2 Dy3 Dy1 34.25(15) 2_656 2_656
O3S Dy3 Dy1 109.1(2) . 2_656
O1S Dy3 Dy1 74.70(14) . 2_656
N5B Dy3 Dy1 152.4(2) . 2_656
Dy1 Dy3 Dy1 63.215(14) . 2_656
O2B Dy3 Dy2 171.25(17) . .
O7S Dy3 Dy2 74.25(18) . .
O1B Dy3 Dy2 33.55(14) . .
O6S Dy3 Dy2 100.96(15) . .
O2 Dy3 Dy2 108.76(16) 2_656 .
O3S Dy3 Dy2 91.8(2) . .
O1S Dy3 Dy2 34.68(14) . .
N5B Dy3 Dy2 97.9(2) . .
Dy1 Dy3 Dy2 62.173(12) . .
Dy1 Dy3 Dy2 109.289(14) 2_656 .
O2A Dy4 O1D 84.1(3) . .
O2A Dy4 N2B 136.8(3) . .
O1D Dy4 N2B 138.5(3) . .
O2A Dy4 O1A 135.9(3) . .
O1D Dy4 O1A 77.8(3) . .
N2B Dy4 O1A 74.2(3) . .
O2A Dy4 N2 138.1(3) . .
O1D Dy4 N2 73.1(3) . .
N2B Dy4 N2 69.9(3) . .
O1A Dy4 N2 73.2(2) . .
O2A Dy4 O1DA 78.8(4) . .
O1D Dy4 O1DA 136.0(3) . .
N2B Dy4 O1DA 72.4(3) . .
O1A Dy4 O1DA 87.0(3) . .
N2 Dy4 O1DA 140.9(3) . .
O2A Dy4 N5A 73.3(3) . .
O1D Dy4 N5A 69.1(3) . .
N2B Dy4 N5A 121.1(3) . .
O1A Dy4 N5A 62.8(3) . .
N2 Dy4 N5A 126.3(3) . .
O1DA Dy4 N5A 67.3(3) . .
O2A Dy4 N1 77.2(3) . .
O1D Dy4 N1 70.8(3) . .
N2B Dy4 N1 106.6(3) . .
O1A Dy4 N1 131.1(2) . .
N2 Dy4 N1 62.4(3) . .
O1DA Dy4 N1 141.1(3) . .
N5A Dy4 N1 131.8(3) . .
O2A Dy4 N1B 78.2(3) . .
O1D Dy4 N1B 144.4(3) . .
N2B Dy4 N1B 62.2(3) . .
O1A Dy4 N1B 135.0(3) . .
N2 Dy4 N1B 100.5(3) . .
O1DA Dy4 N1B 70.1(3) . .
N5A Dy4 N1B 132.2(3) . .
N1 Dy4 N1B 75.3(3) . .
C6B N2B N3B 108.0(9) . .
C6B N2B Dy4 125.8(7) . .
N3B N2B Dy4 126.0(6) . .
Dy2 O1S Dy1 112.6(3) . .
Dy2 O1S Dy3 108.8(2) . .
Dy1 O1S Dy3 99.9(2) . .
Dy1 O4S H4SA 109.5 . .
C2B C1B N1B 121.2(13) . .
C2B C1B H1BA 119.4 . .
N1B C1B H1BA 119.4 . .
C8B N3B N2B 107.3(8) . .
C8B N3B Dy2 122.8(7) . .
N2B N3B Dy2 129.1(6) . .
C9B O1B Dy3 118.9(6) . .
C9B O1B Dy2 124.6(6) . .
Dy3 O1B Dy2 113.2(2) . .
C9 O1 Dy1 121.4(6) . .
C9 O1 Dy2 124.6(6) . .
Dy1 O1 Dy2 114.0(3) . .
C9B N4B N5B 113.1(8) . .
C1 N1 C5 115.6(9) . .
C1 N1 Dy4 124.4(7) . .
C5 N1 Dy4 120.0(7) . .
C10B N5B N4B 113.7(9) . .
C10B N5B Dy3 129.9(7) . .
N4B N5B Dy3 116.3(6) . .
N2 C6 C7 110.6(9) . .
N2 C6 C5 119.6(9) . .
C7 C6 C5 129.7(10) . .
Dy2 O2S H2SA 109.5 . .
N3B C8B C7B 113.0(9) . .
N3B C8B C9B 114.0(8) . .
C7B C8B C9B 132.8(10) . .
C16 O2 Dy1 134.9(6) . .
C16 O2 Dy3 115.2(6) . 2_656
Dy1 O2 Dy3 109.8(3) . 2_656
N3 C8 C7 111.3(9) . .
N3 C8 C9 112.4(9) . .
C7 C8 C9 136.1(9) . .
C15 O7S Dy3 119.0(6) 2_656 .
C15 O7S H7SA 109.5 2_656 .
Dy3 O7S H7SA 109.8 . .
C8 N3 N2 107.4(8) . .
C8 N3 Dy2 123.1(7) . .
N2 N3 Dy2 129.3(6) . .
C9 N4 N5 109.9(8) . .
N2A C6A C7A 107.4(9) . .
N2A C6A C5A 122.1(10) . .
C7A C6A C5A 130.5(10) . .
C5B N1B C1B 118.8(10) . .
C5B N1B Dy4 118.1(7) . .
C1B N1B Dy4 122.5(8) . .
O2B C16B C11B 123.9(9) . .
O2B C16B C15B 118.7(10) . .
C11B C16B C15B 117.3(10) . .
C10 N5 N4 110.5(9) . .
C10 N5 Dy1 130.6(7) . .
N4 N5 Dy1 118.7(6) . .
N5B C10B C11B 128.2(10) . .
N5B C10B H10A 115.9 . .
C11B C10B H10A 115.9 . .
C9A O1A Dy4 117.1(7) . .
C9A O1A Dy2 118.2(7) . .
Dy4 O1A Dy2 123.2(3) . .
N4B C9B O1B 125.5(9) . .
N4B C9B C8B 121.6(9) . .
O1B C9B C8B 112.9(8) . .
Dy1 O6S Dy3 106.7(2) 2_656 .
Dy1 O6S Dy1 111.4(2) 2_656 .
Dy3 O6S Dy1 101.6(2) . .
C16B O2B Dy3 139.2(7) . .
C9A N4A N5A 111.0(9) . .
N5 C10 C11 126.0(11) . .
N5 C10 H10B 117.0 . .
C11 C10 H10B 117.0 . .
C6 N2 N3 108.7(8) . .
C6 N2 Dy4 124.9(7) . .
N3 N2 Dy4 125.1(6) . .
C6A N2A N3A 110.9(8) . .
C6A N2A H2AA 124.5 . .
N3A N2A H2AA 124.5 . .
N2B C6B C7B 109.2(9) . .
N2B C6B C5B 117.0(11) . .
C7B C6B C5B 133.7(10) . .
N1B C5B C4B 122.6(11) . .
N1B C5B C6B 116.3(10) . .
C4B C5B C6B 121.1(12) . .
C4 C5 N1 121.1(11) . .
C4 C5 C6 126.2(11) . .
N1 C5 C6 112.6(9) . .
C3B C4B C5B 116.4(13) . .
C3B C4B H4BB 121.8 . .
C5B C4B H4BB 121.8 . .
C10A N5A N4A 112.4(11) . .
C10A N5A Dy4 129.2(9) . .
N4A N5A Dy4 118.2(6) . .
C14B C13B C12B 118.6(12) . .
C14B C13B H13A 120.7 . .
C12B C13B H13A 120.7 . .
C16 C11 C12 120.2(10) . .
C16 C11 C10 124.7(10) . .
C12 C11 C10 115.1(11) . .
N2A N3A C8A 105.4(8) . .
N2A N3A Dy2 131.6(6) . .
C8A N3A Dy2 117.5(6) . .
C11B C12B C13B 121.4(12) . .
C11B C12B H12A 119.3 . .
C13B C12B H12A 119.3 . .
C8B C7B C6B 102.5(9) . .
C8B C7B H7BA 128.7 . .
C6B C7B H7BA 128.7 . .
C5 C4 C3 122.1(12) . .
C5 C4 H4B 119.0 . .
C3 C4 H4B 119.0 . .
N3A C8A C7A 109.1(9) . .
N3A C8A C9A 114.4(9) . .
C7A C8A C9A 136.3(11) . .
C16A O2A Dy4 136.9(8) . .
C8 C7 C6 101.9(9) . .
C8 C7 H7A 129.0 . .
C6 C7 H7A 129.0 . .
C14B C15B C16B 121.8(12) . .
C14B C15B H15A 119.1 . .
C16B C15B H15A 119.1 . .
C4A C5A N1A 124.7(11) . .
C4A C5A C6A 117.2(10) . .
N1A C5A C6A 118.0(10) . .
C1 C2 C3 119.2(11) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
O1A C9A N4A 125.2(10) . .
O1A C9A C8A 119.0(10) . .
N4A C9A C8A 115.7(10) . .
C8A C7A C6A 107.1(10) . .
C8A C7A H7AA 126.5 . .
C6A C7A H7AA 126.5 . .
C2 C3 C4 117.6(11) . .
C2 C3 H3A 121.2 . .
C4 C3 H3A 121.2 . .
C5A C4A C3A 117.0(13) . .
C5A C4A H4AB 121.5 . .
C3A C4A H4AB 121.5 . .
C15B C14B C13B 121.2(13) . .
C15B C14B H14A 119.4 . .
C13B C14B H14A 119.4 . .
O1 C9 N4 125.8(9) . .
O1 C9 C8 114.9(9) . .
N4 C9 C8 119.3(10) . .
C16B C11B C12B 119.8(11) . .
C16B C11B C10B 124.2(10) . .
C12B C11B C10B 116.0(10) . .
C1B C2B C3B 118.1(12) . .
C1B C2B H2BA 120.9 . .
C3B C2B H2BA 120.9 . .
C4B C3B C2B 122.6(12) . .
C4B C3B H3BA 118.7 . .
C2B C3B H3BA 118.7 . .
C5A N1A C1A 114.2(12) . .
C2A C1A N1A 120.9(13) . .
C2A C1A H1AB 119.5 . .
N1A C1A H1AB 119.5 . .
C3A C2A C1A 117.6(13) . .
C3A C2A H2AB 121.2 . .
C1A C2A H2AB 121.2 . .
O2A C16A C15A 119.7(12) . .
O2A C16A C11A 122.8(11) . .
C15A C16A C11A 117.4(12) . .
C16A C15A C14A 120.2(15) . .
C16A C15A H15B 119.9 . .
C14A C15A H15B 119.9 . .
C4A C3A C2A 125.3(13) . .
C4A C3A H3AA 117.4 . .
C2A C3A H3AA 117.4 . .
C16A C11A C12A 121.3(13) . .
C16A C11A C10A 123.9(12) . .
C12A C11A C10A 114.8(13) . .
C13A C12A C11A 118.5(17) . .
C13A C12A H12B 120.7 . .
C11A C12A H12B 120.7 . .
N5A C10A C11A 123.8(13) . .
N5A C10A H10C 118.1 . .
C11A C10A H10C 118.1 . .
C13A C14A C15A 118.0(15) . .
C13A C14A H14B 121.0 . .
C15A C14A H14B 121.0 . .
O2 C16 C11 124.4(9) . .
O2 C16 C15 116.1(9) . .
C11 C16 C15 119.3(10) . .
C12A C13A C14A 123.7(17) . .
C12A C13A H13B 118.1 . .
C14A C13A H13B 118.1 . .
C13 C12 C11 120.5(12) . .
C13 C12 H12C 119.7 . .
C11 C12 H12C 119.7 . .
C14 C13 C12 117.5(12) . .
C14 C13 H13C 121.2 . .
C12 C13 H13C 121.2 . .
C13 C14 C15 123.0(11) . .
C13 C14 H14C 118.5 . .
C15 C14 H14C 118.5 . .
O7S C15 C14 123.0(10) 2_656 .
O7S C15 C16 118.1(10) 2_656 .
C14 C15 C16 118.8(11) . .
C2 C1 N1 124.4(11) . .
C2 C1 H1A 117.8 . .
N1 C1 H1A 117.8 . .
C3D O1D Dy4 131.2(10) . .
C3DA O1DA Dy4 140.2(16) . .
C3D N1D C1D 121(2) . .
C3D N1D C2D 120.5(17) . .
C1D N1D C2D 118.5(17) . .
C3DA N1DA C2DA 129(2) . .
C3DA N1DA C1DA 113(2) . .
C2DA N1DA C1DA 117.1(17) . .
O1D C3D N1D 120(2) . .
O1D C3D H3DA 120.0 . .
N1D C3D H3DA 120.0 . .
O1DA C3DA N1DA 141(3) . .
O1DA C3DA H3DB 109.6 . .
N1DA C3DA H3DB 109.6 . .
N1D C1D H1DA 109.5 . .
N1D C1D H1DB 109.5 . .
H1DA C1D H1DB 109.5 . .
N1D C1D H1DC 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
N1DA C2DA H2DA 109.5 . .
N1DA C2DA H2DB 109.5 . .
H2DA C2DA H2DB 109.5 . .
N1DA C2DA H2DC 109.5 . .
H2DA C2DA H2DC 109.5 . .
H2DB C2DA H2DC 109.5 . .
N1D C2D H2DD 109.5 . .
N1D C2D H2DE 109.5 . .
H2DD C2D H2DE 109.5 . .
N1D C2D H2DF 109.5 . .
H2DD C2D H2DF 109.5 . .
H2DE C2D H2DF 109.5 . .
N1DA C1DA H1DD 109.5 . .
N1DA C1DA H1DE 109.5 . .
H1DD C1DA H1DE 109.5 . .
N1DA C1DA H1DF 109.5 . .
H1DD C1DA H1DF 109.5 . .
H1DE C1DA H1DF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.299(6) .
Dy1 O1 2.356(6) .
Dy1 O3S' 2.376(11) .
Dy1 O1S 2.392(7) .
Dy1 O6S 2.393(6) 2_656
Dy1 O6S 2.406(6) .
Dy1 O4S 2.464(7) .
Dy1 N5 2.519(8) .
Dy1 Dy3 3.7217(7) .
Dy1 Dy3 3.8424(6) 2_656
Dy1 Dy2 3.9532(7) .
Dy1 Dy1 3.9657(10) 2_656
Dy2 O2S 2.343(7) .
Dy2 O1 2.357(6) .
Dy2 O1S 2.360(6) .
Dy2 O1B 2.361(6) .
Dy2 N3 2.386(8) .
Dy2 N3B 2.404(7) .
Dy2 N3A 2.454(8) .
Dy2 O1A 2.491(6) .
Dy2 Dy3 3.9271(7) .
Dy3 O2B 2.265(7) .
Dy3 O7S 2.311(7) .
Dy3 O1B 2.343(6) .
Dy3 O6S 2.395(6) .
Dy3 O2 2.396(6) 2_656
Dy3 O3S 2.448(9) .
Dy3 O1S 2.470(6) .
Dy3 N5B 2.501(8) .
Dy3 Dy1 3.8424(6) 2_656
Dy4 O2A 2.221(8) .
Dy4 O1D 2.421(8) .
Dy4 N2B 2.439(9) .
Dy4 O1A 2.445(6) .
Dy4 N2 2.462(8) .
Dy4 O1DA 2.467(10) .
Dy4 N5A 2.496(10) .
Dy4 N1 2.619(9) .
Dy4 N1B 2.690(9) .
N2B C6B 1.345(12) .
N2B N3B 1.366(12) .
O4S H4SA 0.8200 .
C1B C2B 1.355(16) .
C1B N1B 1.379(14) .
C1B H1BA 0.9300 .
N3B C8B 1.316(12) .
O1B C9B 1.319(10) .
O1 C9 1.290(12) .
N4B C9B 1.279(12) .
N4B N5B 1.393(12) .
N1 C1 1.367(13) .
N1 C5 1.390(14) .
N5B C10B 1.269(13) .
C6 N2 1.312(12) .
C6 C7 1.428(13) .
C6 C5 1.446(15) .
O2S H2SA 0.8200 .
C8B C7B 1.366(13) .
C8B C9B 1.490(14) .
O2 C16 1.346(11) .
O2 Dy3 2.396(6) 2_656
C8 N3 1.333(12) .
C8 C7 1.399(14) .
C8 C9 1.480(14) .
O7S C15 1.310(12) 2_656
O7S H7SA 0.8200 .
N3 N2 1.377(11) .
N4 C9 1.336(13) .
N4 N5 1.408(11) .
C6A N2A 1.332(12) .
C6A C7A 1.369(15) .
C6A C5A 1.448(13) .
N1B C5B 1.315(14) .
C16B O2B 1.332(11) .
C16B C11B 1.382(14) .
C16B C15B 1.437(16) .
N5 C10 1.246(12) .
C10B C11B 1.425(16) .
C10B H10A 0.9300 .
O1A C9A 1.276(12) .
O6S Dy1 2.393(6) 2_656
N4A C9A 1.325(14) .
N4A N5A 1.398(12) .
C10 C11 1.479(15) .
C10 H10B 0.9300 .
N2A N3A 1.360(10) .
N2A H2AA 0.8600 .
C6B C7B 1.421(15) .
C6B C5B 1.465(15) .
C5B C4B 1.395(15) .
C5 C4 1.335(15) .
C4B C3B 1.358(17) .
C4B H4BB 0.9300 .
N5A C10A 1.303(15) .
C13B C14B 1.373(18) .
C13B C12B 1.395(18) .
C13B H13A 0.9300 .
C11 C16 1.366(15) .
C11 C12 1.420(16) .
N3A C8A 1.365(13) .
C12B C11B 1.393(15) .
C12B H12A 0.9300 .
C7B H7BA 0.9300 .
C4 C3 1.385(15) .
C4 H4B 0.9300 .
C8A C7A 1.368(14) .
C8A C9A 1.460(14) .
O2A C16A 1.282(13) .
C7 H7A 0.9300 .
C15B C14B 1.337(16) .
C15B H15A 0.9300 .
C5A C4A 1.339(14) .
C5A N1A 1.402(15) .
C2 C1 1.347(16) .
C2 C3 1.373(16) .
C2 H2A 0.9300 .
C7A H7AA 0.9300 .
C3 H3A 0.9300 .
C4A C3A 1.359(19) .
C4A H4AB 0.9300 .
C14B H14A 0.9300 .
C2B C3B 1.362(18) .
C2B H2BA 0.9300 .
C3B H3BA 0.9300 .
N1A C1A 1.475(18) .
C1A C2A 1.36(2) .
C1A H1AB 0.9300 .
C2A C3A 1.36(2) .
C2A H2AB 0.9300 .
C16A C15A 1.400(16) .
C16A C11A 1.416(18) .
C15A C14A 1.44(2) .
C15A H15B 0.9300 .
C3A H3AA 0.9300 .
C11A C12A 1.426(18) .
C11A C10A 1.471(19) .
C12A C13A 1.32(2) .
C12A H12B 0.9300 .
C10A H10C 0.9300 .
C14A C13A 1.39(2) .
C14A H14B 0.9300 .
C16 C15 1.416(14) .
C13A H13B 0.9300 .
C12 C13 1.394(17) .
C12 H12C 0.9300 .
C13 C14 1.378(18) .
C13 H13C 0.9300 .
C14 C15 1.381(16) .
C14 H14C 0.9300 .
C15 O7S 1.310(12) 2_656
C1 H1A 0.9300 .
O1D C3D 1.24(2) .
O1DA C3DA 1.05(3) .
N1D C3D 1.36(2) .
N1D C1D 1.50(2) .
N1D C2D 1.52(2) .
N1DA C3DA 1.38(2) .
N1DA C2DA 1.41(2) .
N1DA C1DA 1.45(2) .
C3D H3DA 0.9300 .
C3DA H3DB 0.9300 .
C1D H1DA 0.9600 .
C1D H1DB 0.9600 .
C1D H1DC 0.9600 .
C2DA H2DA 0.9600 .
C2DA H2DB 0.9600 .
C2DA H2DC 0.9600 .
C2D H2DD 0.9600 .
C2D H2DE 0.9600 .
C2D H2DF 0.9600 .
C1DA H1DD 0.9600 .
C1DA H1DE 0.9600 .
C1DA H1DF 0.9600 .
