#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:07:14 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265940 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242498.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_7242498
loop_
_publ_author_name
'Wang, Hui-Sheng'
'Zhang, Ke'
'Wang, Jia'
'Hu, Zhaobo'
'Song, You'
'Zhang, Zaichao'
'Pan, Zhi-Quan'
_publ_section_title
;
 Regulating the distortion degree of the square antiprism coordination
 geometry in Dy--Na single ion magnets
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3175
_journal_page_last               3184
_journal_paper_doi               10.1039/D1CE00146A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C46 H44 Dy N5 Na2 O13'
_chemical_formula_weight         1083.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9971(4)
_cell_length_b                   29.7015(10)
_cell_length_c                   14.6760(4)
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.74
_cell_volume                     4461.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25671
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.872
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+3.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6085
_reflns_number_total             7813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00146a2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7242497--7242498.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242498
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2897(4) 0.11000(14) 0.4963(3) 0.0221(10) Uani 1 1 d . . . . .
C2 C 0.4042(4) 0.10791(15) 0.5829(3) 0.0264(10) Uani 1 1 d . . . . .
C3 C 0.4108(5) 0.08179(16) 0.6618(3) 0.0338(12) Uani 1 1 d . . . . .
H3 H 0.4901 0.0800 0.7170 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3017(5) 0.05803(17) 0.6610(4) 0.0384(13) Uani 1 1 d . . . . .
H4 H 0.3057 0.0406 0.7163 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1888(5) 0.05964(15) 0.5807(3) 0.0339(12) Uani 1 1 d . . . . .
H5 H 0.1143 0.0437 0.5814 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1803(5) 0.08470(15) 0.4962(3) 0.0268(10) Uani 1 1 d . . . . .
C7 C 0.0567(5) 0.08647(15) 0.4158(3) 0.0271(10) Uani 1 1 d . . . . .
H7 H -0.0162 0.0737 0.4265 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0951(4) 0.10572(16) 0.2612(3) 0.0262(10) Uani 1 1 d . . . . .
C9 C -0.1906(5) 0.07352(19) 0.2519(4) 0.0394(13) Uani 1 1 d . . . . .
H9 H -0.1714 0.0479 0.2936 0.047 Uiso 1 1 calc R U . . .
C10 C -0.3136(5) 0.0791(2) 0.1813(4) 0.0513(16) Uani 1 1 d . . . . .
H10 H -0.3798 0.0575 0.1757 0.062 Uiso 1 1 calc R U . . .
C11 C -0.3416(5) 0.1153(2) 0.1190(4) 0.0554(17) Uani 1 1 d . . . . .
H11 H -0.4266 0.1183 0.0704 0.066 Uiso 1 1 calc R U . . .
C12 C -0.2473(5) 0.14776(18) 0.1261(4) 0.0410(13) Uani 1 1 d . . . . .
H12 H -0.2669 0.1726 0.0823 0.049 Uiso 1 1 calc R U . . .
C13 C -0.1230(4) 0.14319(16) 0.1988(3) 0.0280(11) Uani 1 1 d . . . . .
C14 C -0.0443(4) 0.21611(16) 0.1960(3) 0.0274(11) Uani 1 1 d . . . . .
H14 H -0.1338 0.2245 0.1745 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1854(4) 0.24585(14) 0.2519(3) 0.0214(9) Uani 1 1 d . . . . .
C16 C 0.0484(4) 0.25229(15) 0.2071(3) 0.0236(10) Uani 1 1 d . . . . .
C17 C -0.0011(5) 0.29557(17) 0.1753(3) 0.0333(12) Uani 1 1 d . . . . .
H17 H -0.0929 0.2999 0.1469 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0792(5) 0.33125(16) 0.1843(4) 0.0368(12) Uani 1 1 d . . . . .
H18 H 0.0434 0.3602 0.1626 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2141(5) 0.32562(16) 0.2252(4) 0.0384(12) Uani 1 1 d . . . . .
H19 H 0.2704 0.3505 0.2296 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2659(5) 0.28391(15) 0.2592(3) 0.0279(10) Uani 1 1 d . . . . .
C21 C 0.6309(5) 0.12871(18) 0.6494(3) 0.0392(12) Uani 1 1 d . . . . .
H21A H 0.6303 0.1367 0.7140 0.059 Uiso 1 1 calc R U . . .
H21B H 0.6934 0.1479 0.6341 0.059 Uiso 1 1 calc R U . . .
H21C H 0.6564 0.0971 0.6496 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4880(6) 0.30940(19) 0.3113(6) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.4748 0.3223 0.2469 0.111 Uiso 1 1 calc R U . . .
H22B H 0.5774 0.2979 0.3408 0.111 Uiso 1 1 calc R U . . .
H22C H 0.4736 0.3327 0.3536 0.111 Uiso 1 1 calc R U . . .
C23 C 0.5120(4) 0.11344(14) 0.3424(3) 0.0202(9) Uani 1 1 d . . . . .
C24 C 0.6325(4) 0.13612(15) 0.3872(3) 0.0211(9) Uani 1 1 d . . . . .
C25 C 0.7428(4) 0.11486(16) 0.4477(3) 0.0273(10) Uani 1 1 d . . . . .
H25 H 0.8220 0.1312 0.4763 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7382(4) 0.06847(16) 0.4675(3) 0.0302(11) Uani 1 1 d . . . . .
H26 H 0.8144 0.0533 0.5090 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6241(4) 0.04569(16) 0.4268(3) 0.0306(11) Uani 1 1 d . . . . .
H27 H 0.6218 0.0144 0.4400 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5086(4) 0.06717(15) 0.3653(3) 0.0230(10) Uani 1 1 d . . . . .
C29 C 0.3932(4) 0.03985(15) 0.3265(3) 0.0262(10) Uani 1 1 d . . . . .
H29 H 0.4056 0.0082 0.3330 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1713(4) 0.02150(14) 0.2494(3) 0.0257(10) Uani 1 1 d . . . . .
C31 C 0.1734(5) -0.01971(16) 0.2946(4) 0.0361(12) Uani 1 1 d . . . . .
H31 H 0.2471 -0.0279 0.3504 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0690(6) -0.04865(17) 0.2586(4) 0.0447(14) Uani 1 1 d . . . . .
H32 H 0.0718 -0.0771 0.2891 0.054 Uiso 1 1 calc R U . . .
C33 C -0.0399(5) -0.03677(17) 0.1786(4) 0.0448(14) Uani 1 1 d . . . . .
H33 H -0.1114 -0.0570 0.1543 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0450(5) 0.00440(16) 0.1340(4) 0.0364(12) Uani 1 1 d . . . . .
H34 H -0.1203 0.0127 0.0795 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0606(4) 0.03382(14) 0.1690(3) 0.0231(10) Uani 1 1 d . . . . .
C36 C -0.0046(4) 0.08675(16) 0.0411(3) 0.0279(11) Uani 1 1 d . . . . .
H36 H -0.0548 0.0631 0.0013 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0902(4) 0.16293(15) 0.0359(3) 0.0212(9) Uani 1 1 d . . . . .
C38 C -0.0090(4) 0.13056(16) -0.0038(3) 0.0252(10) Uani 1 1 d . . . . .
C39 C -0.1161(4) 0.14032(17) -0.0905(3) 0.0309(11) Uani 1 1 d . . . . .
H39 H -0.1810 0.1180 -0.1188 0.037 Uiso 1 1 calc R U . . .
C40 C -0.1270(4) 0.18142(17) -0.1337(3) 0.0319(11) Uani 1 1 d . . . . .
H40 H -0.2000 0.1878 -0.1915 0.038 Uiso 1 1 calc R U . . .
C41 C -0.0312(4) 0.21426(16) -0.0934(3) 0.0266(10) Uani 1 1 d . . . . .
H41 H -0.0406 0.2431 -0.1233 0.032 Uiso 1 1 calc R U . . .
C42 C 0.0760(4) 0.20530(15) -0.0114(3) 0.0227(10) Uani 1 1 d . . . . .
C43 C 0.7451(4) 0.20529(16) 0.3938(3) 0.0318(11) Uani 1 1 d . . . . .
H43A H 0.7864 0.2053 0.4654 0.048 Uiso 1 1 calc R U . . .
H43B H 0.7288 0.2364 0.3701 0.048 Uiso 1 1 calc R U . . .
H43C H 0.8032 0.1906 0.3658 0.048 Uiso 1 1 calc R U . . .
C44 C 0.1631(5) 0.27889(15) -0.0055(3) 0.0319(11) Uani 1 1 d . . . . .
H44A H 0.1570 0.2778 -0.0738 0.048 Uiso 1 1 calc R U . . .
H44B H 0.2396 0.2967 0.0331 0.048 Uiso 1 1 calc R U . . .
H44C H 0.0840 0.2928 -0.0023 0.048 Uiso 1 1 calc R U . . .
C45 C 0.3084(6) 0.1208(3) 0.9471(5) 0.071(2) Uani 1 1 d . . . . .
H45A H 0.3526 0.1496 0.9692 0.107 Uiso 1 1 calc R U . . .
H45B H 0.2157 0.1261 0.9089 0.107 Uiso 1 1 calc R U . . .
H45C H 0.3485 0.1053 0.9062 0.107 Uiso 1 1 calc R U . . .
C46 C 0.3823(9) 0.9803(3) 0.0950(7) 0.114(3) Uani 1 1 d . U . . .
H46A H 0.4641 0.9839 0.1514 0.170 Uiso 1 1 calc R U . . .
H46B H 0.3737 0.9489 0.0728 0.170 Uiso 1 1 calc R U . . .
H46C H 0.3084 0.9882 0.1140 0.170 Uiso 1 1 calc R U . . .
Dy1 Dy 0.19446(2) 0.13300(2) 0.26030(2) 0.01723(6) Uani 1 1 d . . . . .
N1 N 0.0354(3) 0.10366(12) 0.3310(3) 0.0244(8) Uani 1 1 d . . . . .
N2 N -0.0189(3) 0.17399(12) 0.2120(2) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.2744(3) 0.05358(11) 0.2836(2) 0.0217(8) Uani 1 1 d . . . . .
N4 N 0.0631(3) 0.07790(12) 0.1314(2) 0.0214(8) Uani 1 1 d . . . . .
N5 N 0.5672(4) 0.24913(13) 0.6014(3) 0.0308(9) Uani 1 1 d . . . . .
Na1 Na 0.43649(16) 0.19832(6) 0.42846(12) 0.0288(4) Uani 1 1 d . . . . .
Na2 Na 0.38949(18) 0.20264(6) 0.18016(13) 0.0303(4) Uani 1 1 d . . . . .
O1 O 0.2898(3) 0.13587(10) 0.42519(19) 0.0224(6) Uani 1 1 d . . . . .
O2 O 0.2420(3) 0.20744(9) 0.2866(2) 0.0230(7) Uani 1 1 d . . . . .
O3 O 0.5041(3) 0.13512(11) 0.5777(2) 0.0326(8) Uani 1 1 d . . . . .
O4 O 0.3975(3) 0.27329(11) 0.3003(3) 0.0383(9) Uani 1 1 d . . . . .
O5 O 0.4116(3) 0.13588(10) 0.28374(19) 0.0207(6) Uani 1 1 d . . . . .
O6 O 0.1974(3) 0.15480(10) 0.11238(19) 0.0252(7) Uani 1 1 d . . . . .
O7 O 0.6246(3) 0.18146(10) 0.3651(2) 0.0252(7) Uani 1 1 d . . . . .
O8 O 0.1758(3) 0.23424(10) 0.0330(2) 0.0269(7) Uani 1 1 d . . . . .
O9 O 0.4481(3) 0.25445(14) 0.5569(3) 0.0497(10) Uani 1 1 d . . . . .
O10 O 0.6332(3) 0.23062(12) 0.5589(3) 0.0405(9) Uani 1 1 d . . . . .
O11 O 0.6171(4) 0.26228(15) 0.6864(3) 0.0593(12) Uani 1 1 d . . . . .
O12 O 0.3201(5) 0.09457(19) 1.0269(4) 0.0863(16) Uani 1 1 d . . . . .
H12A H 0.2832 0.1074 1.0608 0.129 Uiso 1 1 calc R U . . .
O13 O 0.3835(12) 1.0090(4) 0.0176(8) 0.214(4) Uani 1 1 d . U . . .
H13 H 0.3533 1.0344 0.0236 0.321 Uiso 1 1 calc R 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'
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
_geom_angle_publ_flag
O1 C1 C6 124.3(4) . . ?
O1 C1 C2 118.8(4) . . ?
C6 C1 C2 116.8(4) . . ?
C3 C2 O3 125.2(4) . . ?
C3 C2 C1 122.2(4) . . ?
O3 C2 C1 112.6(4) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 121.9(4) . . ?
C5 C6 C7 118.4(4) . . ?
N1 C7 C6 126.3(4) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C9 C8 C13 120.3(4) . . ?
C9 C8 N1 124.5(5) . . ?
C13 C8 N1 115.2(4) . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C8 119.7(4) . . ?
C12 C13 N2 123.7(4) . . ?
C8 C13 N2 116.6(4) . . ?
N2 C14 C16 127.2(4) . . ?
N2 C14 H14 116.4 . . ?
C16 C14 H14 116.4 . . ?
O2 C15 C20 118.1(4) . . ?
O2 C15 C16 124.8(4) . . ?
C20 C15 C16 117.1(4) . . ?
O2 C15 Na2 57.9(2) . . ?
C20 C15 Na2 81.1(3) . . ?
C16 C15 Na2 132.8(3) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 C14 118.0(4) . . ?
C15 C16 C14 122.4(4) . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 O4 126.1(4) . . ?
C19 C20 C15 121.8(4) . . ?
O4 C20 C15 112.1(4) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 119.0(4) . . ?
O5 C23 C28 124.1(4) . . ?
C24 C23 C28 116.9(4) . . ?
O5 C23 Na1 64.0(2) . . ?
C24 C23 Na1 76.5(2) . . ?
C28 C23 Na1 131.6(3) . . ?
C25 C24 O7 124.6(4) . . ?
C25 C24 C23 122.6(4) . . ?
O7 C24 C23 112.8(3) . . ?
C25 C24 Na1 132.1(3) . . ?
O7 C24 Na1 57.9(2) . . ?
C23 C24 Na1 76.8(2) . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C23 119.5(4) . . ?
C27 C28 C29 117.1(4) . . ?
C23 C28 C29 123.3(4) . . ?
N3 C29 C28 127.2(4) . . ?
N3 C29 H29 116.4 . . ?
C28 C29 H29 116.4 . . ?
C31 C30 C35 119.4(4) . . ?
C31 C30 N3 123.3(4) . . ?
C35 C30 N3 117.2(4) . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 119.9(4) . . ?
C34 C35 N4 124.4(4) . . ?
C30 C35 N4 115.7(4) . . ?
N4 C36 C38 124.1(4) . . ?
N4 C36 H36 117.9 . . ?
C38 C36 H36 117.9 . . ?
O6 C37 C38 122.8(4) . . ?
O6 C37 C42 118.9(4) . . ?
C38 C37 C42 118.3(4) . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 C36 122.1(4) . . ?
C39 C38 C36 118.1(4) . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O8 C42 C41 125.7(4) . . ?
O8 C42 C37 113.7(3) . . ?
C41 C42 C37 120.6(4) . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O13 C46 H46A 109.5 . . ?
O13 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O13 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 Dy1 O2 78.08(10) . . ?
O1 Dy1 O6 147.92(10) . . ?
O2 Dy1 O6 78.62(11) . . ?
O1 Dy1 O5 77.71(10) . . ?
O2 Dy1 O5 77.02(10) . . ?
O6 Dy1 O5 75.79(10) . . ?
O1 Dy1 N1 71.90(11) . . ?
O2 Dy1 N1 114.95(11) . . ?
O6 Dy1 N1 138.81(11) . . ?
O5 Dy1 N1 143.43(11) . . ?
O1 Dy1 N3 83.49(11) . . ?
O2 Dy1 N3 148.03(11) . . ?
O6 Dy1 N3 105.80(11) . . ?
O5 Dy1 N3 73.66(11) . . ?
N1 Dy1 N3 83.02(12) . . ?
O1 Dy1 N2 107.74(11) . . ?
O2 Dy1 N2 73.05(11) . . ?
O6 Dy1 N2 86.01(11) . . ?
O5 Dy1 N2 147.47(11) . . ?
N1 Dy1 N2 63.94(12) . . ?
N3 Dy1 N2 138.12(12) . . ?
O1 Dy1 N4 137.99(11) . . ?
O2 Dy1 N4 142.45(10) . . ?
O6 Dy1 N4 70.91(11) . . ?
O5 Dy1 N4 114.71(11) . . ?
N1 Dy1 N4 77.80(11) . . ?
N3 Dy1 N4 64.27(11) . . ?
N2 Dy1 N4 83.26(11) . . ?
C7 N1 C8 119.4(4) . . ?
C7 N1 Dy1 129.3(3) . . ?
C8 N1 Dy1 111.1(3) . . ?
C14 N2 C13 119.5(4) . . ?
C14 N2 Dy1 130.0(3) . . ?
C13 N2 Dy1 110.5(3) . . ?
C29 N3 C30 119.6(4) . . ?
C29 N3 Dy1 127.5(3) . . ?
C30 N3 Dy1 112.8(3) . . ?
C36 N4 C35 120.1(4) . . ?
C36 N4 Dy1 126.7(3) . . ?
C35 N4 Dy1 113.1(2) . . ?
O11 N5 O9 119.2(4) . . ?
O11 N5 O10 121.6(4) . . ?
O9 N5 O10 119.2(4) . . ?
O11 N5 Na1 164.9(3) . . ?
O9 N5 Na1 60.4(2) . . ?
O10 N5 Na1 61.1(2) . . ?
O11 N5 Na2 64.3(3) . 4_566 ?
O9 N5 Na2 55.1(2) . 4_566 ?
O10 N5 Na2 173.3(3) . 4_566 ?
Na1 N5 Na2 114.33(14) . 4_566 ?
O2 Na1 O1 72.27(10) . . ?
O2 Na1 O9 111.45(13) . . ?
O1 Na1 O9 111.98(13) . . ?
O2 Na1 O10 150.64(14) . . ?
O1 Na1 O10 133.35(13) . . ?
O9 Na1 O10 51.02(11) . . ?
O2 Na1 O7 106.56(11) . . ?
O1 Na1 O7 116.79(12) . . ?
O9 Na1 O7 124.87(13) . . ?
O10 Na1 O7 76.65(11) . . ?
O2 Na1 O5 66.45(10) . . ?
O1 Na1 O5 66.16(10) . . ?
O9 Na1 O5 177.41(12) . . ?
O10 Na1 O5 131.55(12) . . ?
O7 Na1 O5 57.63(9) . . ?
O2 Na1 O3 131.32(12) . . ?
O1 Na1 O3 59.11(10) . . ?
O9 Na1 O3 86.02(13) . . ?
O10 Na1 O3 75.39(11) . . ?
O7 Na1 O3 97.65(11) . . ?
O5 Na1 O3 94.33(10) . . ?
O2 Na1 O4 57.69(10) . . ?
O1 Na1 O4 129.90(11) . . ?
O9 Na1 O4 85.97(13) . . ?
O10 Na1 O4 94.87(12) . . ?
O7 Na1 O4 82.07(11) . . ?
O5 Na1 O4 93.94(11) . . ?
O3 Na1 O4 169.98(12) . . ?
O2 Na1 N5 135.59(13) . . ?
O1 Na1 N5 122.21(12) . . ?
O9 Na1 N5 25.77(11) . . ?
O10 Na1 N5 25.88(11) . . ?
O7 Na1 N5 102.22(12) . . ?
O5 Na1 N5 156.69(12) . . ?
O3 Na1 N5 75.68(11) . . ?
O4 Na1 N5 94.56(12) . . ?
O2 Na1 C24 111.47(12) . . ?
O1 Na1 C24 92.61(12) . . ?
O9 Na1 C24 135.25(13) . . ?
O10 Na1 C24 84.73(12) . . ?
O7 Na1 C24 26.65(10) . . ?
O5 Na1 C24 47.22(10) . . ?
O3 Na1 C24 75.11(11) . . ?
O4 Na1 C24 106.74(12) . . ?
N5 Na1 C24 109.48(12) . . ?
O2 Na1 C23 91.45(11) . . ?
O1 Na1 C23 69.18(11) . . ?
O9 Na1 C23 156.55(13) . . ?
O10 Na1 C23 110.02(13) . . ?
O7 Na1 C23 47.62(11) . . ?
O5 Na1 C23 25.24(9) . . ?
O3 Na1 C23 74.57(11) . . ?
O4 Na1 C23 111.67(12) . . ?
N5 Na1 C23 132.68(13) . . ?
C24 Na1 C23 26.71(11) . . ?
O6 Na2 O5 69.92(10) . . ?
O6 Na2 O9 114.78(12) . 4_565 ?
O5 Na2 O9 150.71(14) . 4_565 ?
O6 Na2 O2 69.14(10) . . ?
O5 Na2 O2 67.65(10) . . ?
O9 Na2 O2 141.64(14) 4_565 . ?
O6 Na2 O11 154.13(14) . 4_565 ?
O5 Na2 O11 114.37(12) . 4_565 ?
O9 Na2 O11 48.54(11) 4_565 4_565 ?
O2 Na2 O11 136.70(13) . 4_565 ?
O6 Na2 O8 60.48(10) . . ?
O5 Na2 O8 129.28(11) . . ?
O9 Na2 O8 67.80(11) 4_565 . ?
O2 Na2 O8 84.92(10) . . ?
O11 Na2 O8 114.77(12) 4_565 . ?
O6 Na2 O4 122.17(12) . . ?
O5 Na2 O4 104.42(11) . . ?
O9 Na2 O4 96.93(14) 4_565 . ?
O2 Na2 O4 57.01(10) . . ?
O11 Na2 O4 82.49(13) 4_565 . ?
O8 Na2 O4 93.59(11) . . ?
O6 Na2 N5 135.77(12) . 4_565 ?
O5 Na2 N5 134.31(12) . 4_565 ?
O9 Na2 N5 24.20(10) 4_565 4_565 ?
O2 Na2 N5 146.92(12) . 4_565 ?
O11 Na2 N5 24.38(10) 4_565 4_565 ?
O8 Na2 N5 91.43(11) . 4_565 ?
O4 Na2 N5 90.57(12) . 4_565 ?
O6 Na2 C15 75.62(12) . . ?
O5 Na2 C15 92.54(11) . . ?
O9 Na2 C15 116.75(14) 4_565 . ?
O2 Na2 C15 24.91(10) . . ?
O11 Na2 C15 127.80(14) 4_565 . ?
O8 Na2 C15 66.50(11) . . ?
O4 Na2 C15 46.66(11) . . ?
N5 Na2 C15 126.52(12) 4_565 . ?
C1 O1 Dy1 134.7(3) . . ?
C1 O1 Na1 128.9(3) . . ?
Dy1 O1 Na1 95.40(11) . . ?
C15 O2 Dy1 137.2(3) . . ?
C15 O2 Na1 125.7(3) . . ?
Dy1 O2 Na1 96.57(11) . . ?
C15 O2 Na2 97.1(3) . . ?
Dy1 O2 Na2 89.98(11) . . ?
Na1 O2 Na2 87.78(11) . . ?
C2 O3 C21 117.6(4) . . ?
C2 O3 Na1 116.7(2) . . ?
C21 O3 Na1 125.7(3) . . ?
C20 O4 C22 116.8(4) . . ?
C20 O4 Na2 96.4(3) . . ?
C22 O4 Na2 120.5(4) . . ?
C20 O4 Na1 110.3(3) . . ?
C22 O4 Na1 125.6(4) . . ?
Na2 O4 Na1 77.65(10) . . ?
C23 O5 Dy1 131.6(3) . . ?
C23 O5 Na2 133.4(3) . . ?
Dy1 O5 Na2 94.34(10) . . ?
C23 O5 Na1 90.8(2) . . ?
Dy1 O5 Na1 86.87(10) . . ?
Na2 O5 Na1 83.87(10) . . ?
C37 O6 Dy1 122.9(3) . . ?
C37 O6 Na2 127.8(3) . . ?
Dy1 O6 Na2 95.11(10) . . ?
C24 O7 C43 116.3(3) . . ?
C24 O7 Na1 95.4(2) . . ?
C43 O7 Na1 125.0(3) . . ?
C42 O8 C44 116.9(3) . . ?
C42 O8 Na2 118.4(3) . . ?
C44 O8 Na2 124.6(3) . . ?
N5 O9 Na2 100.7(3) . 4_566 ?
N5 O9 Na1 93.8(3) . . ?
Na2 O9 Na1 160.42(18) 4_566 . ?
N5 O10 Na1 93.1(3) . . ?
N5 O11 Na2 91.4(3) . 4_566 ?
C45 O12 H12A 109.5 . . ?
C46 O13 H13 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
C1 O1 1.296(5) . ?
C1 C6 1.418(6) . ?
C1 C2 1.427(6) . ?
C2 C3 1.373(6) . ?
C2 O3 1.388(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(6) . ?
C7 N1 1.285(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(6) . ?
C8 C13 1.403(7) . ?
C8 N1 1.427(5) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.422(6) . ?
C14 N2 1.284(6) . ?
C14 C16 1.449(6) . ?
C14 H14 0.9500 . ?
C15 O2 1.310(5) . ?
C15 C20 1.415(6) . ?
C15 C16 1.419(6) . ?
C15 Na2 3.085(5) . ?
C16 C17 1.407(6) . ?
C17 C18 1.355(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C19 H19 0.9500 . ?
C20 O4 1.386(6) . ?
C21 O3 1.420(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O4 1.431(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O5 1.308(5) . ?
C23 C24 1.416(6) . ?
C23 C28 1.419(6) . ?
C23 Na1 3.067(5) . ?
C24 C25 1.368(6) . ?
C24 O7 1.380(5) . ?
C24 Na1 3.063(5) . ?
C25 C26 1.413(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.437(6) . ?
C29 N3 1.291(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(6) . ?
C30 C35 1.399(6) . ?
C30 N3 1.425(5) . ?
C31 C32 1.376(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 N4 1.425(5) . ?
C36 N4 1.288(5) . ?
C36 C38 1.451(6) . ?
C36 H36 0.9500 . ?
C37 O6 1.320(5) . ?
C37 C38 1.410(6) . ?
C37 C42 1.417(6) . ?
C38 C39 1.412(6) . ?
C39 C40 1.360(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(6) . ?
C41 H41 0.9500 . ?
C42 O8 1.359(5) . ?
C43 O7 1.424(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O8 1.429(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O12 1.372(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O13 1.426(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Dy1 O1 2.260(3) . ?
Dy1 O2 2.272(3) . ?
Dy1 O6 2.277(3) . ?
Dy1 O5 2.286(3) . ?
Dy1 N1 2.495(4) . ?
Dy1 N3 2.497(3) . ?
Dy1 N2 2.505(4) . ?
Dy1 N4 2.519(3) . ?
N5 O11 1.229(5) . ?
N5 O9 1.241(5) . ?
N5 O10 1.246(5) . ?
N5 Na1 2.850(4) . ?
N5 Na2 2.976(4) 4_566 ?
Na1 O2 2.393(3) . ?
Na1 O1 2.447(3) . ?
Na1 O9 2.484(4) . ?
Na1 O10 2.497(4) . ?
Na1 O7 2.607(4) . ?
Na1 O5 2.757(3) . ?
Na1 O3 2.772(4) . ?
Na1 O4 2.844(4) . ?
Na2 O6 2.436(3) . ?
Na2 O5 2.456(3) . ?
Na2 O9 2.483(4) 4_565 ?
Na2 O2 2.635(4) . ?
Na2 O11 2.681(5) 4_565 ?
Na2 O8 2.712(3) . ?
Na2 O4 2.721(4) . ?
Na2 N5 2.976(4) 4_565 ?
O9 Na2 2.483(4) 4_566 ?
O11 Na2 2.682(5) 4_566 ?
O12 H12A 0.8400 . ?
O13 H13 0.8400 . ?
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
O13 H13 O12 0.84 1.83 2.651(12) 165.5 1_564
O12 H12A O6 0.84 1.99 2.799(6) 160.8 1_556
C43 H43A O10 0.98 2.64 3.182(6) 115.1 .
