#------------------------------------------------------------------------------
#$Date: 2022-08-17 01:04:04 +0300 (Wed, 17 Aug 2022) $
#$Revision: 277260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567486.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_1567486
loop_
_publ_author_name
'Li, Xiao-Lei'
'Zhao, Lang'
'Wu, Jianfeng'
'Shi, Wei'
'Struch, Niklas'
'Lützen, Arne'
'Powell, Annie K.'
'Cheng, Peng'
'Tang, Jinkui'
_publ_section_title
;
 Subcomponent self-assembly of circular helical Dy6(L)6 and bipyramid
 Dy12(L)8 architectures directed via second-order template effects
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03156F
_journal_year                    2022
_chemical_formula_moiety         'C224 H222 Dy12 N50 Na4 O84, 10(O)'
_chemical_formula_sum            'C224 H222 Dy12 N50 Na4 O94'
_chemical_formula_weight         7160.46
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2022-07-15 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.0539(6)
_cell_length_b                   32.0539(6)
_cell_length_c                   56.6487(17)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      2.22
_cell_volume                     58204(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            68692
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       Block
_exptl_crystal_F_000             28032
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.229
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         17461
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1296P)²+1049.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8479
_reflns_number_total             17461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03156f2.cif
_cod_data_source_block           Dy12Na4
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        58204(3)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1567486
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.613
_shelx_estimated_absorpt_t_min   0.510
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O23-O25
 2.7 with sigma of 0.01
 C52-N13
 1.15 with sigma of 0.01
 C52-C53
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H53A(0.5) H53B(0.5) H53C(0.5)
5.a Riding coordinates:
 O10(H10A,H10B), N2(H2), N5(H5), N8(H8), N11(H11)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C8(H8A), C12(H12), C13(H13), C14(H14), C17(H17),
 C20(H20), C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C33(H33), C36(H36), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45)
5.c Idealised Me refined with riding coordinates and stretchable bonds:
 C53(H53A,H53B,H53C)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10C,H10D,H10E), C18(H18A,H18B,H18C), C29(H29A,H29B,
 H29C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x, y+1/2, -z'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
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
Dy1 Dy -0.85904(2) -0.19496(2) 0.12049(2) 0.04924(19) Uani 1 1 d . . . . .
Dy2 Dy -1.00433(2) -0.19156(2) 0.26102(2) 0.0512(2) Uani 1 1 d . . . . .
Dy3 Dy -0.89338(2) -0.20178(2) 0.24837(2) 0.0505(2) Uani 1 1 d . . . . .
Na1 Na -0.7477(2) -0.1963(2) 0.10307(13) 0.088(2) Uani 1 1 d . . . . .
O1 O -0.7490(4) -0.1170(5) 0.0965(3) 0.107(4) Uani 1 1 d . . . . .
O2 O -0.8123(3) -0.1669(3) 0.09650(16) 0.064(2) Uani 1 1 d . . . . .
O3 O -0.8847(3) -0.1249(3) 0.11609(16) 0.061(2) Uani 1 1 d . . . . .
O4 O -0.8286(3) -0.1542(3) 0.14932(14) 0.052(2) Uani 1 1 d . . . . .
O5 O -0.7604(4) -0.1378(4) 0.1730(2) 0.104(4) Uani 1 1 d . . . . .
O6 O -0.9897(3) -0.4444(3) 0.12734(17) 0.058(2) Uani 1 1 d . . . . .
O7 O -1.0241(4) -0.5103(3) 0.1454(2) 0.080(3) Uani 1 1 d . . . . .
O8 O -0.7051(4) -0.2062(4) 0.1395(2) 0.097(4) Uani 1 1 d . . . . .
O9 O -0.6663(5) -0.1839(5) 0.1006(3) 0.127(5) Uani 1 1 d . . . . .
O10 O -0.7367(5) -0.1990(6) 0.0599(3) 0.144(6) Uani 1 1 d . . . . .
H10A H -0.7279 -0.1716 0.0515 0.216 Uiso 1 1 d R . . . .
H10B H -0.7140 -0.2190 0.0538 0.216 Uiso 1 1 d R . . . .
O11 O -1.0214(3) -0.1227(3) 0.24434(19) 0.066(3) Uani 1 1 d . . . . .
O12 O -0.9514(3) -0.1625(3) 0.23686(16) 0.057(2) Uani 1 1 d . . . . .
O13 O -1.0320(3) -0.2059(3) 0.22240(14) 0.058(2) Uani 1 1 d . . . . .
O14 O -1.0734(3) -0.1839(3) 0.2695(2) 0.080(3) Uani 1 1 d . . . . .
O15 O -0.9867(4) -0.1430(4) 0.2913(2) 0.099(4) Uani 1 1 d . U . . .
O16 O -0.9351(3) -0.1859(3) 0.28185(15) 0.059(2) Uani 1 1 d . . . . .
N13 N -1.0000 -0.2500 0.2893(3) 0.106(7) Uani 1 2 d DS TU P . .
O18 O -0.9573(2) -0.2439(3) 0.24820(13) 0.049(2) Uani 1 1 d . . . . .
O19 O -1.0836(3) -0.2513(3) 0.21758(14) 0.049(2) Uani 1 1 d . . . . .
O20 O -0.8666(4) -0.1323(4) 0.25681(18) 0.080(3) Uani 1 1 d . . . . .
O21 O -0.8384(3) -0.1844(4) 0.27600(16) 0.068(3) Uani 1 1 d . . . . .
O22 O -1.1195(3) -0.2356(3) 0.26799(16) 0.058(2) Uani 1 1 d . . . . .
N1 N -0.8896(4) -0.1871(4) 0.0795(2) 0.062(3) Uani 1 1 d . . . . .
N2 N -0.9214(4) -0.2133(3) 0.07243(19) 0.060(3) Uani 1 1 d . . . . .
H2 H -0.9367 -0.2070 0.0605 0.072 Uiso 1 1 d R . . . .
N3 N -0.9041(3) -0.2553(3) 0.10488(18) 0.053(3) Uani 1 1 d . . . . .
N4 N -0.9917(4) -0.3806(4) 0.09353(18) 0.057(3) Uani 1 1 d . . . . .
N5 N -0.9850(4) -0.3444(3) 0.08071(19) 0.055(3) Uani 1 1 d . . . . .
H5 H -0.9978 -0.3410 0.0675 0.066 Uiso 1 1 d R . . . .
N6 N -0.9368(4) -0.3212(4) 0.10934(19) 0.058(3) Uani 1 1 d . . . . .
N7 N -0.7023(4) -0.2498(4) 0.1794(2) 0.070(3) Uani 1 1 d . . . . .
N8 N -0.7180(4) -0.2650(4) 0.1994(2) 0.066(3) Uani 1 1 d . . . . .
H8 H -0.7043 -0.2836 0.2071 0.080 Uiso 1 1 d R . . . .
N9 N -0.7688(4) -0.2712(4) 0.2280(2) 0.071(3) Uani 1 1 d . . . . .
N10 N -0.8276(3) -0.2260(4) 0.22884(18) 0.055(3) Uani 1 1 d . . . . .
N11 N -0.8394(3) -0.1793(4) 0.1985(2) 0.062(3) Uani 1 1 d . . . . .
H11 H -0.8318 -0.1680 0.1854 0.075 Uiso 1 1 d R . . . .
N12 N -0.8759(3) -0.1670(4) 0.2091(2) 0.060(3) Uani 1 1 d . . . . .
C1 C -0.7183(7) -0.0885(8) 0.1005(4) 0.133(9) Uani 1 1 d . . . . .
H1A H -0.7014 -0.0975 0.1136 0.199 Uiso 1 1 calc GR . . . .
H1B H -0.7306 -0.0620 0.1042 0.199 Uiso 1 1 calc GR . . . .
H1C H -0.7012 -0.0860 0.0867 0.199 Uiso 1 1 calc GR . . . .
C2 C -0.7805(6) -0.1061(5) 0.0816(3) 0.079(5) Uani 1 1 d . . . . .
C3 C -0.7812(7) -0.0712(7) 0.0674(4) 0.105(6) Uani 1 1 d . . . . .
H3 H -0.7598 -0.0517 0.0683 0.126 Uiso 1 1 calc R . . . .
C4 C -0.8151(7) -0.0652(7) 0.0515(4) 0.108(7) Uani 1 1 d . . . . .
H4 H -0.8157 -0.0420 0.0416 0.129 Uiso 1 1 calc R . . . .
C5 C -0.8468(6) -0.0939(6) 0.0506(3) 0.092(6) Uani 1 1 d . . . . .
H5A H -0.8682 -0.0907 0.0397 0.110 Uiso 1 1 calc R . . . .
C6 C -0.8472(5) -0.1279(5) 0.0660(3) 0.068(4) Uani 1 1 d . . . . .
C7 C -0.8148(6) -0.1352(5) 0.0822(3) 0.076(5) Uani 1 1 d . . . . .
C8 C -0.8816(5) -0.1578(4) 0.0638(3) 0.065(4) Uani 1 1 d . . . . .
H8A H -0.8987 -0.1561 0.0506 0.078 Uiso 1 1 calc R . . . .
C9 C -0.9281(4) -0.2494(4) 0.0844(2) 0.050(3) Uani 1 1 d . . . . .
C10 C -0.7219(7) -0.1294(8) 0.1839(5) 0.140(9) Uani 1 1 d . U . . .
H10C H -0.7010 -0.1249 0.1721 0.209 Uiso 1 1 calc GR . . . .
H10D H -0.7140 -0.1527 0.1936 0.209 Uiso 1 1 calc GR . . . .
H10E H -0.7244 -0.1049 0.1936 0.209 Uiso 1 1 calc GR . . . .
C11 C -0.7779(6) -0.1048(6) 0.1615(3) 0.086(5) Uani 1 1 d . . . . .
C12 C -0.7643(6) -0.0646(7) 0.1605(4) 0.101(6) Uani 1 1 d . . . . .
H12 H -0.7389 -0.0586 0.1678 0.121 Uiso 1 1 calc R . . . .
C13 C -0.7841(8) -0.0336(7) 0.1502(5) 0.140(10) Uani 1 1 d . . . . .
H13 H -0.7747 -0.0062 0.1514 0.168 Uiso 1 1 calc R . . . .
C14 C -0.8217(6) -0.0443(6) 0.1365(4) 0.105(7) Uani 1 1 d . . . . .
H14 H -0.8360 -0.0233 0.1285 0.126 Uiso 1 1 calc R . . . .
C15 C -0.8361(6) -0.0838(5) 0.1354(3) 0.081(5) Uani 1 1 d . . . . .
C16 C -0.8154(5) -0.1169(5) 0.1488(3) 0.065(4) Uani 1 1 d . . . . .
C17 C -0.8713(5) -0.0914(5) 0.1214(2) 0.062(4) Uani 1 1 d . . . . .
H17 H -0.8856 -0.0682 0.1158 0.075 Uiso 1 1 calc R . . . .
C18 C -1.0445(7) -0.5440(7) 0.1574(4) 0.118(8) Uani 1 1 d . . . . .
H18A H -1.0500 -0.5662 0.1464 0.177 Uiso 1 1 calc GR . . . .
H18B H -1.0703 -0.5343 0.1640 0.177 Uiso 1 1 calc GR . . . .
H18C H -1.0268 -0.5541 0.1698 0.177 Uiso 1 1 calc GR . . . .
C19 C -1.0410(5) -0.4965(4) 0.1244(3) 0.063(4) Uani 1 1 d . . . . .
C20 C -1.0723(7) -0.5156(6) 0.1124(4) 0.097(6) Uani 1 1 d . . . . .
H20 H -1.0837 -0.5404 0.1180 0.116 Uiso 1 1 calc R . . . .
C21 C -1.0869(5) -0.4980(5) 0.0922(3) 0.071(4) Uani 1 1 d . . . . .
H21 H -1.1096 -0.5098 0.0844 0.085 Uiso 1 1 calc R . . . .
C22 C -1.0682(5) -0.4630(5) 0.0834(3) 0.068(4) Uani 1 1 d . . . . .
H22 H -1.0776 -0.4521 0.0691 0.081 Uiso 1 1 calc R . . . .
C23 C -1.0360(5) -0.4437(4) 0.0948(2) 0.061(4) Uani 1 1 d . . . . .
C24 C -1.0216(6) -0.4603(5) 0.1163(3) 0.076(5) Uani 1 1 d . . . . .
C25 C -1.0199(5) -0.4045(5) 0.0846(2) 0.062(4) Uani 1 1 d . . . . .
H25 H -1.0313 -0.3961 0.0703 0.075 Uiso 1 1 calc R . . . .
C26 C -0.9592(4) -0.3144(4) 0.0883(2) 0.048(3) Uani 1 1 d . . . . .
C27 C -0.9116(5) -0.2914(4) 0.1157(2) 0.058(3) Uani 1 1 d . . . . .
H27 H -0.8969 -0.2959 0.1296 0.069 Uiso 1 1 calc R . . . .
C28 C -0.9545(5) -0.2790(5) 0.0760(2) 0.065(4) Uani 1 1 d . . . . .
H28 H -0.9690 -0.2749 0.0620 0.078 Uiso 1 1 calc R . . . .
C29 C -0.6461(7) -0.1693(9) 0.0797(4) 0.134(9) Uani 1 1 d . . . . .
H29A H -0.6633 -0.1486 0.0723 0.201 Uiso 1 1 calc GR . . . .
H29B H -0.6418 -0.1922 0.0691 0.201 Uiso 1 1 calc GR . . . .
H29C H -0.6197 -0.1572 0.0838 0.201 Uiso 1 1 calc GR . . . .
C30 C -0.6444(7) -0.2072(7) 0.1160(4) 0.107(7) Uani 1 1 d . U . . .
C31 C -0.6044(10) -0.2236(10) 0.1106(5) 0.156(10) Uani 1 1 d . U . . .
H31 H -0.5881 -0.2118 0.0987 0.187 Uiso 1 1 calc R . . . .
C32 C -0.5895(9) -0.2598(10) 0.1240(5) 0.150(10) Uani 1 1 d . U . . .
H32 H -0.5706 -0.2792 0.1181 0.180 Uiso 1 1 calc R . . . .
C33 C -0.6068(11) -0.2619(11) 0.1469(6) 0.176(12) Uani 1 1 d . U . . .
H33 H -0.5906 -0.2725 0.1592 0.211 Uiso 1 1 calc R . . . .
C34 C -0.6464(5) -0.2491(8) 0.1517(4) 0.109(7) Uani 1 1 d . . . . .
C35 C -0.6641(5) -0.2213(6) 0.1356(3) 0.085(5) Uani 1 1 d . . . . .
C36 C -0.6666(5) -0.2621(7) 0.1736(3) 0.096(6) Uani 1 1 d . . . . .
H36 H -0.6525 -0.2803 0.1836 0.115 Uiso 1 1 calc R . . . .
C37 C -0.7557(4) -0.2514(5) 0.2078(2) 0.058(3) Uani 1 1 d . . . . .
C38 C -0.7785(4) -0.2208(5) 0.1968(2) 0.058(3) Uani 1 1 d . . . . .
H38 H -0.7702 -0.2087 0.1826 0.070 Uiso 1 1 calc R . . . .
C39 C -0.8154(4) -0.2092(5) 0.2085(2) 0.057(3) Uani 1 1 d . . . . .
C40 C -0.8033(4) -0.2562(5) 0.2369(2) 0.065(4) Uani 1 1 d . . . . .
H40 H -0.8121 -0.2685 0.2509 0.078 Uiso 1 1 calc R . . . .
C41 C -0.8955(4) -0.1393(4) 0.1970(2) 0.058(3) Uani 1 1 d . . . . .
H41 H -0.8828 -0.1306 0.1831 0.070 Uiso 1 1 calc R . . . .
C42 C -0.9351(4) -0.1201(4) 0.2026(2) 0.052(3) Uani 1 1 d . . . . .
C43 C -0.9487(5) -0.0876(5) 0.1876(3) 0.067(4) Uani 1 1 d . . . . .
H43 H -0.9318 -0.0801 0.1750 0.080 Uiso 1 1 calc R . . . .
C44 C -0.9844(5) -0.0673(5) 0.1907(3) 0.065(4) Uani 1 1 d . . . . .
H44 H -0.9916 -0.0456 0.1807 0.078 Uiso 1 1 calc R . . . .
C45 C -1.0112(5) -0.0787(5) 0.2093(3) 0.067(4) Uani 1 1 d . . . . .
H45 H -1.0368 -0.0654 0.2114 0.081 Uiso 1 1 calc R . . . .
C46 C -0.9983(5) -0.1105(4) 0.2245(2) 0.059(3) Uani 1 1 d . . . . .
C47 C -0.9602(4) -0.1320(4) 0.2221(2) 0.053(3) Uani 1 1 d . . . . .
C48 C -1.0553(5) -0.0971(6) 0.2524(4) 0.104(7) Uani 1 1 d . . . . .
H48A H -1.0681 -0.1098 0.2659 0.156 Uiso 1 1 calc GR . . . .
H48B H -1.0756 -0.0943 0.2400 0.156 Uiso 1 1 calc GR . . . .
H48C H -1.0450 -0.0700 0.2566 0.156 Uiso 1 1 calc GR . . . .
C49 C -1.0533(5) -0.2364(5) 0.2282(2) 0.055(3) Uani 1 1 d . . . . .
C50 C -1.1073(4) -0.2006(4) 0.2746(2) 0.051(3) Uani 1 1 d . . . . .
C51 C -1.1358(7) -0.1742(7) 0.2890(4) 0.127(8) Uani 1 1 d . U . . .
H51A H -1.1334 -0.1819 0.3053 0.191 Uiso 1 1 calc GR . . . .
H51B H -1.1640 -0.1784 0.2839 0.191 Uiso 1 1 calc GR . . . .
H51C H -1.1284 -0.1454 0.2872 0.191 Uiso 1 1 calc GR . . . .
C52 C -1.0000 -0.2500 0.3093(3) 0.082(7) Uani 1 2 d DS TU P . .
C53 C -1.0000 -0.2500 0.3336(3) 0.130(14) Uani 1 2 d DS T P . .
H53A H -1.031(6) -0.25000(2) 0.3399(13) 0.195 Uiso 0.5 1 calc GR . . A -1
H53B H -0.984(3) -0.223(5) 0.3399(13) 0.195 Uiso 0.5 1 calc GR . . A -1
H53C H -0.984(3) -0.277(5) 0.3399(13) 0.195 Uiso 0.5 1 calc GR . . A -1
C54 C -0.9479(6) -0.1556(6) 0.2949(3) 0.084(5) Uani 1 1 d . . . . .
C55 C -0.9217(6) -0.1370(6) 0.3132(3) 0.089(5) Uani 1 1 d . . . . .
H55A H -0.9371 -0.1355 0.3277 0.134 Uiso 1 1 calc GR . . . .
H55B H -0.9134 -0.1095 0.3084 0.134 Uiso 1 1 calc GR . . . .
H55C H -0.8973 -0.1540 0.3155 0.134 Uiso 1 1 calc GR . . . .
C56 C -0.8403(6) -0.1462(7) 0.2713(3) 0.082(5) Uani 1 1 d . . . . .
C57 C -0.8120(8) -0.1151(7) 0.2847(5) 0.143(10) Uani 1 1 d . . . . .
H57A H -0.8051 -0.1265 0.2999 0.214 Uiso 1 1 calc GR . . . .
H57B H -0.8265 -0.0892 0.2867 0.214 Uiso 1 1 calc GR . . . .
H57C H -0.7869 -0.1105 0.2758 0.214 Uiso 1 1 calc GR . . . .
O23 O -0.7038(8) -0.3440(11) 0.0102(7) 0.37(3) Uani 1 1 d D . . . .
O24 O -0.6432(19) -0.3932(19) 0.1250 0.53(6) Uani 1 2 d S T P . .
O25 O -0.7067(11) -0.2705(11) 0.0330(6) 0.313(16) Uani 1 1 d D U . . .
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'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 '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
O2 Dy1 Na1 35.8(3) . . ?
O2 Dy1 O3 77.8(3) . . ?
O2 Dy1 O4 85.3(3) . . ?
O2 Dy1 O6 77.1(4) . 20_466 ?
O2 Dy1 N1 70.1(4) . . ?
O2 Dy1 N3 118.3(3) . . ?
O2 Dy1 N4 144.8(4) . 20_466 ?
O2 Dy1 N6 146.6(4) . 20_466 ?
O3 Dy1 Na1 108.3(3) . . ?
O3 Dy1 N1 71.3(4) . . ?
O3 Dy1 N3 118.3(3) . . ?
O3 Dy1 N4 125.9(3) . 20_466 ?
O3 Dy1 N6 69.3(4) . 20_466 ?
O4 Dy1 Na1 77.7(2) . . ?
O4 Dy1 O3 71.9(3) . . ?
O4 Dy1 N1 139.1(4) . . ?
O4 Dy1 N3 155.1(3) . . ?
O4 Dy1 N4 79.7(3) . 20_466 ?
O4 Dy1 N6 89.8(3) . 20_466 ?
O6 Dy1 Na1 43.1(3) 20_466 . ?
O6 Dy1 O3 150.1(3) 20_466 . ?
O6 Dy1 O4 90.0(3) 20_466 . ?
O6 Dy1 N1 114.2(4) 20_466 . ?
O6 Dy1 N3 88.1(3) 20_466 . ?
O6 Dy1 N4 71.3(4) 20_466 20_466 ?
O6 Dy1 N6 136.0(4) 20_466 20_466 ?
N1 Dy1 Na1 97.5(3) . . ?
N1 Dy1 N3 62.7(4) . . ?
N1 Dy1 N4 137.8(4) . 20_466 ?
N3 Dy1 Na1 116.2(2) . . ?
N4 Dy1 Na1 109.3(3) 20_466 . ?
N4 Dy1 N3 76.1(4) 20_466 . ?
N6 Dy1 Na1 167.2(3) 20_466 . ?
N6 Dy1 N1 93.5(4) 20_466 . ?
N6 Dy1 N3 74.7(3) 20_466 . ?
N6 Dy1 N4 65.4(4) 20_466 20_466 ?
O11 Dy2 Dy3 102.8(2) . . ?
O11 Dy2 O16 108.1(3) . . ?
O11 Dy2 N13 160.3(4) . . ?
O11 Dy2 O18 121.2(3) . 11_244 ?
O11 Dy2 C49 94.6(4) . . ?
O11 Dy2 C54 92.1(5) . . ?
O12 Dy2 Dy3 39.1(2) . . ?
O12 Dy2 O11 65.4(3) . . ?
O12 Dy2 O13 79.2(3) . . ?
O12 Dy2 O15 89.4(4) . . ?
O12 Dy2 O16 67.2(3) . . ?
O12 Dy2 N13 129.3(2) . . ?
O12 Dy2 O18 120.4(3) . 11_244 ?
O12 Dy2 C49 102.6(4) . . ?
O12 Dy2 C54 77.1(4) . . ?
O13 Dy2 Dy3 99.4(2) . . ?
O13 Dy2 O11 74.9(3) . . ?
O13 Dy2 O16 139.9(3) . . ?
O13 Dy2 N13 117.8(4) . . ?
O13 Dy2 O18 53.1(3) . 11_244 ?
O13 Dy2 C49 25.8(3) . . ?
O13 Dy2 C54 156.1(4) . . ?
O14 Dy2 Dy3 178.7(3) . . ?
O14 Dy2 O11 76.6(4) . . ?
O14 Dy2 O12 140.7(4) . . ?
O14 Dy2 O13 81.6(4) . . ?
O14 Dy2 O15 90.5(4) . . ?
O14 Dy2 O16 138.5(4) . . ?
O14 Dy2 N13 90.0(3) . . ?
O14 Dy2 O18 71.0(3) . 11_244 ?
O14 Dy2 O18 139.3(3) . . ?
O14 Dy2 C49 69.7(4) . . ?
O14 Dy2 C54 115.3(5) . . ?
O15 Dy2 Dy3 88.3(3) . . ?
O15 Dy2 O11 75.2(4) . . ?
O15 Dy2 O13 150.1(4) . . ?
O15 Dy2 O16 53.7(4) . . ?
O15 Dy2 N13 90.8(5) . . ?
O15 Dy2 O18 149.4(4) . 11_244 ?
O15 Dy2 C49 159.5(4) . . ?
O15 Dy2 C54 27.2(4) . . ?
O16 Dy2 Dy3 40.45(19) . . ?
O16 Dy2 C49 146.5(3) . . ?
O16 Dy2 C54 26.5(4) . . ?
N13 Dy2 Dy3 90.26(9) . . ?
N13 Dy2 O16 72.6(3) . . ?
N13 Dy2 O18 65.8(3) . 11_244 ?
N13 Dy2 C49 94.1(4) . . ?
N13 Dy2 C54 80.6(5) . . ?
O18 Dy2 Dy3 110.27(19) 11_244 . ?
O18 Dy2 Dy3 41.9(2) . . ?
O18 Dy2 O11 131.2(3) . . ?
O18 Dy2 O12 69.3(3) . . ?
O18 Dy2 O13 79.7(3) . . ?
O18 Dy2 O15 122.2(4) . . ?
O18 Dy2 O16 128.7(3) 11_244 . ?
O18 Dy2 O16 68.6(3) . . ?
O18 Dy2 N13 68.0(3) . . ?
O18 Dy2 O18 68.9(3) . 11_244 ?
O18 Dy2 C49 77.9(3) . . ?
O18 Dy2 C49 28.3(3) 11_244 . ?
O18 Dy2 C54 95.0(4) . . ?
O18 Dy2 C54 146.1(4) 11_244 . ?
C49 Dy2 Dy3 111.5(3) . . ?
C49 Dy2 C54 172.5(5) . . ?
C54 Dy2 Dy3 63.5(3) . . ?
O12 Dy3 Dy2 39.6(2) . . ?
O12 Dy3 O16 70.1(3) . . ?
O12 Dy3 O18 68.3(3) . . ?
O12 Dy3 O19 83.8(3) . 11_244 ?
O12 Dy3 O20 81.0(4) . . ?
O12 Dy3 O21 129.4(4) . . ?
O12 Dy3 N10 135.5(3) . . ?
O12 Dy3 N12 72.3(3) . . ?
O12 Dy3 C49 77.6(4) . 11_244 ?
O12 Dy3 C56 105.7(5) . . ?
O16 Dy3 Dy2 43.4(2) . . ?
O16 Dy3 O18 69.6(3) . . ?
O16 Dy3 O19 122.5(3) . 11_244 ?
O16 Dy3 O20 81.1(4) . . ?
O16 Dy3 O21 81.1(3) . . ?
O16 Dy3 N10 153.3(3) . . ?
O16 Dy3 N12 136.5(4) . . ?
O16 Dy3 C49 97.5(4) . 11_244 ?
O16 Dy3 C56 80.5(4) . . ?
O18 Dy3 Dy2 40.1(2) . . ?
O18 Dy3 N10 122.1(3) . . ?
O18 Dy3 N12 114.9(3) . . ?
O18 Dy3 C49 27.9(3) . 11_244 ?
O18 Dy3 C56 149.8(4) . . ?
O19 Dy3 Dy2 84.28(19) 11_244 . ?
O19 Dy3 O18 53.2(3) 11_244 . ?
O19 Dy3 O20 144.9(3) 11_244 . ?
O19 Dy3 O21 146.2(3) 11_244 . ?
O19 Dy3 N10 75.2(3) 11_244 . ?
O19 Dy3 N12 73.1(3) 11_244 . ?
O19 Dy3 C49 25.5(3) 11_244 11_244 ?
O19 Dy3 C56 157.0(4) 11_244 . ?
O20 Dy3 Dy2 102.9(3) . . ?
O20 Dy3 O18 143.0(4) . . ?
O20 Dy3 N10 94.2(4) . . ?
O20 Dy3 N12 72.1(4) . . ?
O20 Dy3 C49 157.6(4) . 11_244 ?
O20 Dy3 C56 26.8(5) . . ?
O21 Dy3 Dy2 124.2(2) . . ?
O21 Dy3 O18 137.5(3) . . ?
O21 Dy3 O20 53.5(4) . . ?
O21 Dy3 N10 75.2(3) . . ?
O21 Dy3 N12 107.6(4) . . ?
O21 Dy3 C49 148.6(4) . 11_244 ?
O21 Dy3 C56 26.7(4) . . ?
O22 Dy3 Dy2 99.0(2) 11_244 . ?
O22 Dy3 O12 137.5(3) 11_244 . ?
O22 Dy3 O16 84.5(3) 11_244 . ?
O22 Dy3 O18 71.1(3) 11_244 . ?
O22 Dy3 O19 82.1(3) 11_244 11_244 ?
O22 Dy3 O20 129.1(3) 11_244 . ?
O22 Dy3 O21 76.2(4) 11_244 . ?
O22 Dy3 N10 78.1(3) 11_244 . ?
O22 Dy3 N12 138.9(4) 11_244 . ?
O22 Dy3 C49 72.5(3) 11_244 11_244 ?
O22 Dy3 C56 102.7(5) 11_244 . ?
N10 Dy3 Dy2 159.5(3) . . ?
N10 Dy3 N12 64.2(4) . . ?
N10 Dy3 C49 96.5(4) . 11_244 ?
N10 Dy3 C56 83.7(5) . . ?
N12 Dy3 Dy2 110.3(3) . . ?
N12 Dy3 C49 95.0(4) . 11_244 ?
N12 Dy3 C56 89.5(5) . . ?
C49 Dy3 Dy2 63.7(3) 11_244 . ?
C56 Dy3 Dy2 116.6(4) . . ?
C56 Dy3 C49 175.1(5) . 11_244 ?
O1 Na1 Dy1 90.7(4) . . ?
O1 Na1 O6 125.9(5) . 20_466 ?
O1 Na1 O9 81.9(5) . . ?
O2 Na1 Dy1 34.2(2) . . ?
O2 Na1 O1 63.7(4) . . ?
O2 Na1 O6 69.1(4) . 20_466 ?
O2 Na1 O7 120.4(4) . 20_466 ?
O2 Na1 O8 132.7(5) . . ?
O2 Na1 O9 144.7(5) . . ?
O2 Na1 O10 89.0(5) . . ?
O6 Na1 Dy1 36.5(2) 20_466 . ?
O6 Na1 O9 144.8(5) 20_466 . ?
O7 Na1 Dy1 95.9(3) 20_466 . ?
O7 Na1 O1 171.9(5) 20_466 . ?
O7 Na1 O6 61.4(3) 20_466 20_466 ?
O7 Na1 O9 92.8(5) 20_466 . ?
O8 Na1 Dy1 108.0(3) . . ?
O8 Na1 O1 104.7(5) . . ?
O8 Na1 O6 88.3(4) . 20_466 ?
O8 Na1 O7 77.8(5) . 20_466 ?
O8 Na1 O9 61.5(5) . . ?
O9 Na1 Dy1 164.5(5) . . ?
O10 Na1 Dy1 113.7(5) . . ?
O10 Na1 O1 83.9(6) . . ?
O10 Na1 O6 120.7(5) . 20_466 ?
O10 Na1 O7 89.1(6) . 20_466 ?
O10 Na1 O8 137.3(6) . . ?
O10 Na1 O9 79.1(5) . . ?
C1 O1 Na1 129.0(15) . . ?
C1 O1 C2 117.7(17) . . ?
C2 O1 Na1 110.9(10) . . ?
Dy1 O2 Na1 110.0(4) . . ?
C7 O2 Dy1 131.1(10) . . ?
C7 O2 Na1 118.4(10) . . ?
C17 O3 Dy1 133.6(10) . . ?
C16 O4 Dy1 131.1(9) . . ?
C11 O5 C10 115.0(15) . . ?
Dy1 O6 Na1 100.5(4) 26_445 26_445 ?
C24 O6 Dy1 146.0(10) . 26_445 ?
C24 O6 Na1 110.5(9) . 26_445 ?
C18 O7 Na1 120.9(11) . 26_445 ?
C19 O7 Na1 112.7(9) . 26_445 ?
C19 O7 C18 118.2(13) . . ?
C35 O8 Na1 115.0(11) . . ?
C29 O9 Na1 122.7(13) . . ?
C30 O9 Na1 113.5(13) . . ?
C30 O9 C29 118.9(18) . . ?
Na1 O10 H10A 117.6 . . ?
Na1 O10 H10B 117.2 . . ?
H10A O10 H10B 100.3 . . ?
C46 O11 Dy2 116.2(7) . . ?
C46 O11 C48 119.6(13) . . ?
C48 O11 Dy2 124.0(11) . . ?
Dy3 O12 Dy2 101.3(3) . . ?
C47 O12 Dy2 120.3(8) . . ?
C47 O12 Dy3 138.4(8) . . ?
C49 O13 Dy2 96.4(8) . . ?
C50 O14 Dy2 148.3(10) . . ?
C54 O15 Dy2 97.5(10) . . ?
Dy3 O16 Dy2 96.1(3) . . ?
C54 O16 Dy2 92.5(10) . . ?
C54 O16 Dy3 143.1(11) . . ?
Dy2 N13 Dy2 99.1(7) . 11_244 ?
C52 N13 Dy2 130.5(3) . 11_244 ?
C52 N13 Dy2 130.4(3) . . ?
Dy2 O18 Dy2 100.6(3) . 11_244 ?
Dy2 O18 Dy3 98.1(3) . . ?
Dy3 O18 Dy2 149.3(4) . 11_244 ?
C49 O18 Dy2 139.0(8) 11_244 . ?
C49 O18 Dy2 88.9(8) 11_244 11_244 ?
C49 O18 Dy3 92.9(8) 11_244 . ?
C49 O19 Dy3 97.3(8) . 11_244 ?
C56 O20 Dy3 92.3(11) . . ?
C56 O21 Dy3 92.9(10) . . ?
C50 O22 Dy3 149.6(8) . 11_244 ?
N2 N1 Dy1 119.4(8) . . ?
C8 N1 Dy1 127.9(10) . . ?
C8 N1 N2 112.4(11) . . ?
N1 N2 H2 120.4 . . ?
C9 N2 N1 119.4(11) . . ?
C9 N2 H2 120.2 . . ?
C9 N3 Dy1 119.3(8) . . ?
C27 N3 Dy1 126.6(9) . . ?
C27 N3 C9 113.6(11) . . ?
N5 N4 Dy1 115.9(8) . 26_445 ?
C25 N4 Dy1 130.4(10) . 26_445 ?
C25 N4 N5 113.6(11) . . ?
N4 N5 H5 119.1 . . ?
C26 N5 N4 121.9(11) . . ?
C26 N5 H5 119.0 . . ?
C26 N6 Dy1 117.9(8) . 26_445 ?
C27 N6 Dy1 126.1(9) . 26_445 ?
C27 N6 C26 115.9(12) . . ?
C36 N7 N8 116.9(13) . . ?
N7 N8 H8 119.5 . . ?
N7 N8 C37 121.0(12) . . ?
C37 N8 H8 119.5 . . ?
C40 N9 C37 114.2(13) . . ?
C39 N10 Dy3 120.4(9) . . ?
C40 N10 Dy3 124.7(9) . . ?
C40 N10 C39 114.9(12) . . ?
N12 N11 H11 119.9 . . ?
C39 N11 H11 119.8 . . ?
C39 N11 N12 120.3(11) . . ?
N11 N12 Dy3 116.3(9) . . ?
C41 N12 Dy3 131.2(9) . . ?
C41 N12 N11 112.5(12) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.7(17) . . ?
O1 C2 C7 112.6(16) . . ?
C3 C2 C7 121.6(18) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(18) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5A 119.6 . . ?
C4 C5 C6 120.8(19) . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C7 121.9(16) . . ?
C5 C6 C8 117.8(16) . . ?
C7 C6 C8 120.1(14) . . ?
O2 C7 C2 118.1(17) . . ?
O2 C7 C6 125.5(15) . . ?
C6 C7 C2 116.3(15) . . ?
N1 C8 C6 123.8(14) . . ?
N1 C8 H8A 118.1 . . ?
C6 C8 H8A 118.1 . . ?
N2 C9 N3 116.2(12) . . ?
N2 C9 C28 121.5(12) . . ?
C28 C9 N3 122.2(12) . . ?
O5 C10 H10C 109.5 . . ?
O5 C10 H10D 109.5 . . ?
O5 C10 H10E 109.5 . . ?
H10C C10 H10D 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
O5 C11 C16 111.7(14) . . ?
C12 C11 O5 128.4(17) . . ?
C12 C11 C16 119.9(17) . . ?
C11 C12 H12 117.4 . . ?
C13 C12 C11 125.3(18) . . ?
C13 C12 H12 117.4 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.9(18) . . ?
C14 C13 H13 121.6 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(18) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 120.1(16) . . ?
C14 C15 C17 117.6(16) . . ?
C17 C15 C16 122.2(13) . . ?
O4 C16 C11 120.9(14) . . ?
O4 C16 C15 123.1(13) . . ?
C11 C16 C15 116.0(14) . . ?
O3 C17 C15 126.0(14) . . ?
O3 C17 H17 117.0 . . ?
C15 C17 H17 117.0 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 C24 112.2(14) . . ?
C20 C19 O7 125.1(15) . . ?
C20 C19 C24 122.7(16) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(17) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(15) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(15) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.1(15) . . ?
C22 C23 C25 117.8(13) . . ?
C24 C23 C25 123.0(14) . . ?
O6 C24 C19 121.1(15) . . ?
O6 C24 C23 121.7(16) . . ?
C19 C24 C23 117.0(16) . . ?
N4 C25 C23 126.8(13) . . ?
N4 C25 H25 116.6 . . ?
C23 C25 H25 116.6 . . ?
N5 C26 N6 118.3(11) . . ?
C28 C26 N5 120.8(12) . . ?
C28 C26 N6 120.9(12) . . ?
N3 C27 H27 115.8 . . ?
N6 C27 N3 128.5(13) . . ?
N6 C27 H27 115.8 . . ?
C9 C28 H28 120.6 . . ?
C26 C28 C9 118.9(13) . . ?
C26 C28 H28 120.6 . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O9 C30 C31 122(2) . . ?
O9 C30 C35 118.2(19) . . ?
C35 C30 C31 118(2) . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118(3) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 123.6 . . ?
C33 C32 C31 113(3) . . ?
C33 C32 H32 123.6 . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122(3) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 116(2) . . ?
C33 C34 C36 120(2) . . ?
C35 C34 C36 123.9(15) . . ?
C30 C35 O8 116.5(16) . . ?
C30 C35 C34 124.0(17) . . ?
C34 C35 O8 119.5(15) . . ?
N7 C36 C34 122.5(16) . . ?
N7 C36 H36 118.8 . . ?
C34 C36 H36 118.8 . . ?
N8 C37 N9 114.4(13) . . ?
N8 C37 C38 122.4(12) . . ?
N9 C37 C38 123.2(12) . . ?
C37 C38 H38 122.6 . . ?
C37 C38 C39 114.8(12) . . ?
C39 C38 H38 122.6 . . ?
N10 C39 N11 118.7(12) . . ?
N10 C39 C38 123.4(13) . . ?
N11 C39 C38 117.9(12) . . ?
N9 C40 N10 129.3(14) . . ?
N9 C40 H40 115.4 . . ?
N10 C40 H40 115.4 . . ?
N12 C41 H41 116.3 . . ?
N12 C41 C42 127.4(13) . . ?
C42 C41 H41 116.3 . . ?
C43 C42 C41 116.9(13) . . ?
C43 C42 C47 119.4(13) . . ?
C47 C42 C41 123.7(12) . . ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.2(14) . . ?
C44 C43 H43 118.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(14) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.0(13) . . ?
C46 C45 H45 121.0 . . ?
O11 C46 C47 113.3(12) . . ?
C45 C46 O11 122.9(13) . . ?
C45 C46 C47 123.7(14) . . ?
O12 C47 C42 124.9(11) . . ?
O12 C47 C46 119.3(12) . . ?
C46 C47 C42 115.7(13) . . ?
O11 C48 H48A 109.5 . . ?
O11 C48 H48B 109.5 . . ?
O11 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Dy2 C49 Dy3 115.0(4) . 11_244 ?
O13 C49 Dy2 57.8(7) . . ?
O13 C49 Dy3 170.2(9) . 11_244 ?
O13 C49 O18 117.3(13) . 11_244 ?
O13 C49 O19 127.3(12) . . ?
O18 C49 Dy2 62.8(7) 11_244 . ?
O18 C49 Dy3 59.2(7) 11_244 11_244 ?
O19 C49 Dy2 162.1(9) . . ?
O19 C49 Dy3 57.1(7) . 11_244 ?
O19 C49 O18 115.4(13) . 11_244 ?
O14 C50 O22 126.3(12) . . ?
O14 C50 C51 114.9(14) . . ?
O22 C50 C51 118.8(13) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 C52 C53 180.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O15 C54 Dy2 55.3(9) . . ?
O15 C54 C55 121.5(16) . . ?
O16 C54 Dy2 61.0(9) . . ?
O16 C54 O15 116.3(16) . . ?
O16 C54 C55 122.1(16) . . ?
C55 C54 Dy2 176.0(13) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 Dy3 60.9(9) . . ?
O20 C56 C57 119.1(19) . . ?
O21 C56 Dy3 60.4(9) . . ?
O21 C56 O20 121.3(17) . . ?
O21 C56 C57 119.5(17) . . ?
C57 C56 Dy3 177.9(16) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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
Dy1 Na1 3.702(7) . ?
Dy1 O2 2.214(9) . ?
Dy1 O3 2.405(10) . ?
Dy1 O4 2.308(9) . ?
Dy1 O6 2.237(9) 20_466 ?
Dy1 N1 2.532(11) . ?
Dy1 N3 2.571(11) . ?
Dy1 N4 2.551(11) 20_466 ?
Dy1 N6 2.523(11) 20_466 ?
Dy2 Dy3 3.6427(9) . ?
Dy2 O11 2.463(10) . ?
Dy2 O12 2.370(9) . ?
Dy2 O13 2.405(8) . ?
Dy2 O14 2.280(10) . ?
Dy2 O15 2.385(12) . ?
Dy2 O16 2.519(9) . ?
Dy2 N13 2.468(12) . ?
Dy2 O18 2.513(9) 11_244 ?
Dy2 O18 2.369(8) . ?
Dy2 C49 2.825(15) . ?
Dy2 C54 2.876(19) . ?
Dy3 O12 2.340(9) . ?
Dy3 O16 2.377(9) . ?
Dy3 O18 2.455(8) . ?
Dy3 O19 2.417(8) 11_244 ?
Dy3 O20 2.435(11) . ?
Dy3 O21 2.423(10) . ?
Dy3 O22 2.331(10) 11_244 ?
Dy3 N10 2.504(11) . ?
Dy3 N12 2.552(12) . ?
Dy3 C49 2.854(16) 11_244 ?
Dy3 C56 2.784(19) . ?
Na1 O1 2.569(16) . ?
Na1 O2 2.304(12) . ?
Na1 O6 2.571(11) 20_466 ?
Na1 O7 2.508(14) 20_466 ?
Na1 O8 2.496(15) . ?
Na1 O9 2.644(17) . ?
Na1 O10 2.472(19) . ?
O1 C1 1.36(2) . ?
O1 C2 1.36(2) . ?
O2 C7 1.304(19) . ?
O3 C17 1.196(16) . ?
O4 C16 1.269(16) . ?
O5 C10 1.41(2) . ?
O5 C11 1.37(2) . ?
O6 Dy1 2.237(9) 26_445 ?
O6 Na1 2.571(11) 26_445 ?
O6 C24 1.303(19) . ?
O7 Na1 2.508(14) 26_445 ?
O7 C18 1.43(2) . ?
O7 C19 1.380(18) . ?
O8 C35 1.417(19) . ?
O9 C29 1.43(2) . ?
O9 C30 1.35(2) . ?
O10 H10A 1.0392 . ?
O10 H10B 1.0282 . ?
O11 C46 1.401(17) . ?
O11 C48 1.438(17) . ?
O12 C47 1.313(16) . ?
O13 C49 1.239(17) . ?
O14 C50 1.242(15) . ?
O15 C54 1.32(2) . ?
O16 C54 1.284(19) . ?
N13 Dy2 2.468(12) 11_244 ?
N13 C52 1.132(10) . ?
O18 Dy2 2.513(9) 11_244 ?
O18 C49 1.339(15) 11_244 ?
O19 Dy3 2.417(9) 11_244 ?
O19 C49 1.241(16) . ?
O20 C56 1.26(2) . ?
O21 C56 1.25(2) . ?
O22 Dy3 2.331(10) 11_244 ?
O22 C50 1.249(15) . ?
N1 N2 1.380(16) . ?
N1 C8 1.319(18) . ?
N2 H2 0.8601 . ?
N2 C9 1.355(16) . ?
N3 C9 1.405(17) . ?
N3 C27 1.333(16) . ?
N4 Dy1 2.551(11) 26_445 ?
N4 N5 1.387(14) . ?
N4 C25 1.287(17) . ?
N5 H5 0.8599 . ?
N5 C26 1.338(16) . ?
N6 Dy1 2.523(11) 26_445 ?
N6 C26 1.411(16) . ?
N6 C27 1.302(17) . ?
N7 N8 1.332(16) . ?
N7 C36 1.256(19) . ?
N8 H8 0.8601 . ?
N8 C37 1.371(17) . ?
N9 C37 1.371(17) . ?
N9 C40 1.310(17) . ?
N10 C39 1.332(16) . ?
N10 C40 1.324(18) . ?
N11 H11 0.8595 . ?
N11 N12 1.372(15) . ?
N11 C39 1.356(18) . ?
N12 C41 1.284(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.38(2) . ?
C2 C7 1.44(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.43(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(2) . ?
C5 H5A 0.9300 . ?
C5 C6 1.39(2) . ?
C6 C7 1.40(2) . ?
C6 C8 1.47(2) . ?
C8 H8A 0.9300 . ?
C9 C28 1.359(19) . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C11 C12 1.36(2) . ?
C11 C16 1.45(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.32(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.47(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.35(2) . ?
C15 C16 1.46(2) . ?
C15 C17 1.40(2) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.36(2) . ?
C19 C24 1.39(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C23 C24 1.41(2) . ?
C23 C25 1.48(2) . ?
C25 H25 0.9300 . ?
C26 C28 1.338(19) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.42(3) . ?
C30 C35 1.36(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.47(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.41(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(3) . ?
C34 C35 1.40(2) . ?
C34 C36 1.46(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(19) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(18) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.445(19) . ?
C42 C43 1.41(2) . ?
C42 C47 1.421(19) . ?
C43 H43 0.9300 . ?
C43 C44 1.33(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.41(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.398(19) . ?
C46 C47 1.409(18) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 Dy3 2.854(16) 11_244 ?
C49 O18 1.339(15) 11_244 ?
C50 C51 1.49(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.381(10) . ?
C53 H53A 1.1(2) . ?
C53 H53B 1.1(2) . ?
C53 H53C 1.1(2) . ?
C54 C55 1.46(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.55(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C7 C2 136.5(13) . . . . ?
Dy1 O2 C7 C6 -47(2) . . . . ?
Dy1 O3 C17 C15 -9(2) . . . . ?
Dy1 O4 C16 C11 -142.5(13) . . . . ?
Dy1 O4 C16 C15 36(2) . . . . ?
Dy1 O6 C24 C19 -174.3(10) 26_445 . . . ?
Dy1 O6 C24 C23 11(3) 26_445 . . . ?
Dy1 N1 N2 C9 -17.8(16) . . . . ?
Dy1 N1 C8 C6 11(2) . . . . ?
Dy1 N3 C9 N2 8.2(15) . . . . ?
Dy1 N3 C9 C28 -175.9(11) . . . . ?
Dy1 N3 C27 N6 174.0(11) . . . . ?
Dy1 N4 N5 C26 -7.5(15) 26_445 . . . ?
Dy1 N4 C25 C23 7(2) 26_445 . . . ?
Dy1 N6 C26 N5 3.1(15) 26_445 . . . ?
Dy1 N6 C26 C28 -176.3(10) 26_445 . . . ?
Dy1 N6 C27 N3 175.2(10) 26_445 . . . ?
Dy2 O11 C46 C45 162.0(12) . . . . ?
Dy2 O11 C46 C47 -20.9(15) . . . . ?
Dy2 O12 C47 C42 -161.8(10) . . . . ?
Dy2 O12 C47 C46 14.3(16) . . . . ?
Dy2 O13 C49 O18 -21.3(12) . . . 11_244 ?
Dy2 O13 C49 O19 159.1(12) . . . . ?
Dy2 O14 C50 O22 -33(3) . . . . ?
Dy2 O14 C50 C51 150.7(18) . . . . ?
Dy2 O15 C54 O16 0.7(17) . . . . ?
Dy2 O15 C54 C55 -177.1(16) . . . . ?
Dy2 O16 C54 O15 -0.7(16) . . . . ?
Dy2 O16 C54 C55 177.2(17) . . . . ?
Dy3 O12 C47 C42 19(2) . . . . ?
Dy3 O12 C47 C46 -165.4(10) . . . . ?
Dy3 O16 C54 Dy2 103.6(15) . . . . ?
Dy3 O16 C54 O15 102.9(19) . . . . ?
Dy3 O16 C54 C55 -79(2) . . . . ?
Dy3 O19 C49 Dy2 -69(3) 11_244 . . . ?
Dy3 O19 C49 O13 -169.3(13) 11_244 . . . ?
Dy3 O19 C49 O18 11.0(11) 11_244 . . 11_244 ?
Dy3 O20 C56 O21 -1.9(18) . . . . ?
Dy3 O20 C56 C57 -177.6(17) . . . . ?
Dy3 O21 C56 O20 1.9(18) . . . . ?
Dy3 O21 C56 C57 177.6(18) . . . . ?
Dy3 O22 C50 O14 5(3) 11_244 . . . ?
Dy3 O22 C50 C51 -178.0(15) 11_244 . . . ?
Dy3 N10 C39 N11 -0.8(17) . . . . ?
Dy3 N10 C39 C38 178.9(10) . . . . ?
Dy3 N10 C40 N9 179.5(12) . . . . ?
Dy3 N12 C41 C42 -1(2) . . . . ?
Na1 O1 C2 C3 -153.6(16) . . . . ?
Na1 O1 C2 C7 27.0(18) . . . . ?
Na1 O2 C7 C2 -34.5(19) . . . . ?
Na1 O2 C7 C6 141.6(14) . . . . ?
Na1 O6 C24 C19 31.6(18) 26_445 . . . ?
Na1 O6 C24 C23 -143.4(13) 26_445 . . . ?
Na1 O7 C19 C20 140.0(16) 26_445 . . . ?
Na1 O7 C19 C24 -39.2(15) 26_445 . . . ?
Na1 O8 C35 C30 36(2) . . . . ?
Na1 O8 C35 C34 -143.8(18) . . . . ?
Na1 O9 C30 C31 145(2) . . . . ?
Na1 O9 C30 C35 -23(3) . . . . ?
O1 C2 C3 C4 175.6(19) . . . . ?
O1 C2 C7 O2 1(2) . . . . ?
O1 C2 C7 C6 -175.3(15) . . . . ?
O5 C11 C12 C13 -176(3) . . . . ?
O5 C11 C16 O4 0(2) . . . . ?
O5 C11 C16 C15 -178.7(16) . . . . ?
O7 C19 C20 C21 178.1(16) . . . . ?
O7 C19 C24 O6 4(2) . . . . ?
O7 C19 C24 C23 179.2(13) . . . . ?
O9 C30 C31 C32 -158(3) . . . . ?
O9 C30 C35 O8 -7(3) . . . . ?
O9 C30 C35 C34 173(2) . . . . ?
O11 C46 C47 O12 5.1(18) . . . . ?
O11 C46 C47 C42 -178.4(11) . . . . ?
N1 N2 C9 N3 6.0(18) . . . . ?
N1 N2 C9 C28 -169.9(13) . . . . ?
N2 N1 C8 C6 -174.9(13) . . . . ?
N2 C9 C28 C26 178.5(13) . . . . ?
N3 C9 C28 C26 3(2) . . . . ?
N4 N5 C26 N6 3.1(18) . . . . ?
N4 N5 C26 C28 -177.5(13) . . . . ?
N5 N4 C25 C23 -175.9(13) . . . . ?
N5 C26 C28 C9 179.7(13) . . . . ?
N6 C26 C28 C9 -1(2) . . . . ?
N7 N8 C37 N9 177.1(13) . . . . ?
N7 N8 C37 C38 -2(2) . . . . ?
N8 N7 C36 C34 177.8(19) . . . . ?
N8 C37 C38 C39 -177.0(13) . . . . ?
N9 C37 C38 C39 4(2) . . . . ?
N11 N12 C41 C42 178.6(13) . . . . ?
N12 N11 C39 N10 -1(2) . . . . ?
N12 N11 C39 C38 179.6(12) . . . . ?
N12 C41 C42 C43 174.5(14) . . . . ?
N12 C41 C42 C47 -5(2) . . . . ?
C1 O1 C2 C3 10(3) . . . . ?
C1 O1 C2 C7 -169.1(18) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C2 C7 O2 -178.3(16) . . . . ?
C3 C2 C7 C6 5(3) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C4 C5 C6 C8 -178.8(17) . . . . ?
C5 C6 C7 O2 -177.6(16) . . . . ?
C5 C6 C7 C2 -1(2) . . . . ?
C5 C6 C8 N1 -168.1(15) . . . . ?
C7 C2 C3 C4 -5(3) . . . . ?
C7 C6 C8 N1 16(2) . . . . ?
C8 N1 N2 C9 167.6(13) . . . . ?
C8 C6 C7 O2 -1(2) . . . . ?
C8 C6 C7 C2 174.7(14) . . . . ?
C9 N3 C27 N6 2(2) . . . . ?
C10 O5 C11 C12 -5(3) . . . . ?
C10 O5 C11 C16 174.6(18) . . . . ?
C11 C12 C13 C14 -7(4) . . . . ?
C12 C11 C16 O4 179.6(18) . . . . ?
C12 C11 C16 C15 1(3) . . . . ?
C12 C13 C14 C15 2(4) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C13 C14 C15 C17 -178(2) . . . . ?
C14 C15 C16 O4 176.7(18) . . . . ?
C14 C15 C16 C11 -4(3) . . . . ?
C14 C15 C17 O3 169.7(18) . . . . ?
C16 C11 C12 C13 5(4) . . . . ?
C16 C15 C17 O3 -12(3) . . . . ?
C17 C15 C16 O4 -2(3) . . . . ?
C17 C15 C16 C11 176.8(16) . . . . ?
C18 O7 C19 C20 -9(3) . . . . ?
C18 O7 C19 C24 171.8(16) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C20 C19 C24 O6 -175.2(16) . . . . ?
C20 C19 C24 C23 0(3) . . . . ?
C20 C21 C22 C23 -3(3) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C21 C22 C23 C25 -175.8(14) . . . . ?
C22 C23 C24 O6 176.5(14) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C22 C23 C25 N4 175.6(15) . . . . ?
C24 C19 C20 C21 -3(3) . . . . ?
C24 C23 C25 N4 0(2) . . . . ?
C25 N4 N5 C26 174.8(12) . . . . ?
C25 C23 C24 O6 -8(2) . . . . ?
C25 C23 C24 C19 177.0(14) . . . . ?
C26 N6 C27 N3 0(2) . . . . ?
C27 N3 C9 N2 -179.2(12) . . . . ?
C27 N3 C9 C28 -3.3(18) . . . . ?
C27 N6 C26 N5 179.0(12) . . . . ?
C27 N6 C26 C28 -0.4(19) . . . . ?
C29 O9 C30 C31 -11(4) . . . . ?
C29 O9 C30 C35 -179(2) . . . . ?
C30 C31 C32 C33 -27(4) . . . . ?
C31 C30 C35 O8 -176(2) . . . . ?
C31 C30 C35 C34 5(4) . . . . ?
C31 C32 C33 C34 34(5) . . . . ?
C32 C33 C34 C35 -21(5) . . . . ?
C32 C33 C34 C36 163(3) . . . . ?
C33 C34 C35 O8 -179(2) . . . . ?
C33 C34 C35 C30 0(4) . . . . ?
C33 C34 C36 N7 177(3) . . . . ?
C35 C30 C31 C32 10(4) . . . . ?
C35 C34 C36 N7 2(4) . . . . ?
C36 N7 N8 C37 176.0(16) . . . . ?
C36 C34 C35 O8 -4(4) . . . . ?
C36 C34 C35 C30 176(2) . . . . ?
C37 N9 C40 N10 2(2) . . . . ?
C37 C38 C39 N10 0(2) . . . . ?
C37 C38 C39 N11 -179.8(13) . . . . ?
C39 N10 C40 N9 1(2) . . . . ?
C39 N11 N12 Dy3 1.8(16) . . . . ?
C39 N11 N12 C41 -178.1(13) . . . . ?
C40 N9 C37 N8 175.6(13) . . . . ?
C40 N9 C37 C38 -5(2) . . . . ?
C40 N10 C39 N11 177.3(13) . . . . ?
C40 N10 C39 C38 -3(2) . . . . ?
C41 C42 C43 C44 180.0(14) . . . . ?
C41 C42 C47 O12 -2(2) . . . . ?
C41 C42 C47 C46 -178.5(13) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C42 C47 O12 178.0(13) . . . . ?
C43 C42 C47 C46 1.8(19) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C45 C46 O11 176.2(13) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 O12 -177.8(13) . . . . ?
C45 C46 C47 C42 -1(2) . . . . ?
C47 C42 C43 C44 0(2) . . . . ?
C48 O11 C46 C45 -12(2) . . . . ?
C48 O11 C46 C47 164.8(14) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.011 0.000 575 105 ' '
2 0.750 -0.011 0.000 575 107 ' '
3 0.239 0.000 0.250 575 106 ' '
4 0.739 0.000 0.250 575 105 ' '
5 0.250 -0.011 0.500 575 104 ' '
6 0.750 0.011 0.500 575 107 ' '
7 0.261 0.000 0.750 575 107 ' '
8 0.761 0.000 0.750 575 105 ' '
9 0.861 0.111 0.125 18 3 ' '
10 0.361 0.110 0.375 18 3 ' '
11 0.139 0.111 0.625 18 3 ' '
12 0.639 0.110 0.875 18 3 ' '
13 0.500 0.250 0.125 14 2 ' '
14 0.000 0.250 0.375 14 2 ' '
15 0.500 0.250 0.625 14 2 ' '
16 0.000 0.250 0.875 14 2 ' '
17 0.250 0.511 0.000 575 107 ' '
18 0.750 0.511 0.500 575 105 ' '
19 0.261 0.500 0.250 575 105 ' '
20 0.761 0.500 0.250 575 107 ' '
21 0.739 0.500 0.750 575 106 ' '
22 0.239 0.500 0.750 575 105 ' '
23 0.750 0.489 0.000 575 104 ' '
24 0.250 0.489 0.500 575 107 ' '
25 0.139 0.389 0.125 18 4 ' '
26 0.639 0.389 0.375 18 4 ' '
27 0.861 0.389 0.625 18 4 ' '
28 0.361 0.389 0.875 18 3 ' '
29 0.639 0.611 0.125 18 3 ' '
30 0.139 0.610 0.375 18 3 ' '
31 0.361 0.611 0.625 18 3 ' '
32 0.861 0.610 0.875 18 3 ' '
33 0.000 0.750 0.125 14 2 ' '
34 0.500 0.750 0.375 14 2 ' '
35 0.000 0.750 0.625 14 2 ' '
36 0.500 0.750 0.875 14 2 ' '
37 0.361 0.889 0.125 18 4 ' '
38 0.861 0.889 0.375 18 3 ' '
39 0.639 0.889 0.625 18 4 ' '
40 0.139 0.889 0.875 18 4 ' '
