#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:49:55 +0300 (Thu, 05 May 2022) $
#$Revision: 275044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061362.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_7061362
loop_
_publ_author_name
'Panja, Anangamohan'
'Jagličić, Zvonko'
'Herchel, Radovan'
'Brandão, Paula'
'Pramanik, Kuheli'
'Jana, Narayan Ch.'
_publ_section_title
;
 The first exploration of coordination chemistry using a methyl
 substituted o-vanillin based ligand: an example starting with Dy4/Zn2Dy2
 systems displaying slow relaxation of magnetization
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5627
_journal_page_last               5637
_journal_paper_doi               10.1039/D1NJ05717K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C64 H69 Dy2 N4 O25 Zn2'
_chemical_formula_weight         1749.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-31 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5331(14)
_cell_length_b                   12.5457(7)
_cell_length_c                   22.6949(14)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     6695.7(7)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         2.173
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0105P)²+28.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7812
_reflns_number_total             9035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05717k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061362--7061365.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061362
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.64144(2) 0.65758(2) 0.40932(2) 0.01478(3) Uani 1 1 d . . . . .
Zn1 Zn 0.71042(2) 0.85297(2) 0.50640(2) 0.01401(6) Uani 1 1 d . . . . .
O1 O 0.76655(7) 0.90746(13) 0.58861(8) 0.0157(3) Uani 1 1 d . . . . .
O2 O 0.67330(7) 0.82754(13) 0.41424(7) 0.0159(3) Uani 1 1 d . . . . .
O3 O 0.64760(8) 0.73998(14) 0.30836(8) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.70514(7) 0.68840(13) 0.50938(7) 0.0137(3) Uani 1 1 d . . . . .
O5 O 0.61263(8) 0.51939(14) 0.34880(8) 0.0196(4) Uani 1 1 d . . . . .
O6 O 0.58078(8) 0.41804(16) 0.24346(9) 0.0243(4) Uani 1 1 d . . . . .
O7 O 0.54735(10) 0.7077(2) 0.35153(11) 0.0413(6) Uani 1 1 d D . . . .
O8 O 0.63353(8) 0.86796(15) 0.52948(9) 0.0220(4) Uani 1 1 d . . . . .
O9 O 0.58814(8) 0.72933(15) 0.47420(9) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.71216(9) 1.01329(16) 0.48571(9) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.64029(9) 0.50865(17) 0.47913(10) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.75385(10) 1.01018(19) 0.59441(11) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.76522(11) 1.0603(2) 0.65189(11) 0.0195(5) Uani 1 1 d . . . . .
H2 H 0.783438 1.021487 0.688103 0.023 Uiso 1 1 calc R U . . .
C3 C 0.75019(12) 1.1655(2) 0.65638(12) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.757854 1.197687 0.695790 0.027 Uiso 1 1 calc R U . . .
C4 C 0.72405(12) 1.2252(2) 0.60434(12) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.713786 1.297341 0.608116 0.028 Uiso 1 1 calc R U . . .
C5 C 0.71315(12) 1.1779(2) 0.54680(12) 0.0215(5) Uani 1 1 d . . . . .
H5 H 0.696039 1.218397 0.510910 0.026 Uiso 1 1 calc R U . . .
C6 C 0.72724(11) 1.07126(19) 0.54149(11) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.70080(11) 1.0580(2) 0.43255(11) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.704220 1.133354 0.431622 0.022 Uiso 1 1 calc R U . . .
C8 C 0.68325(11) 1.0032(2) 0.37406(11) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.67100(10) 0.8935(2) 0.36793(11) 0.0160(5) Uani 1 1 d . . . . .
C10 C 0.65575(11) 0.8496(2) 0.30826(11) 0.0175(5) Uani 1 1 d . . . . .
C11 C 0.65156(12) 0.9101(2) 0.25674(12) 0.0217(5) Uani 1 1 d . . . . .
H11 H 0.641031 0.877813 0.217245 0.026 Uiso 1 1 calc R U . . .
C12 C 0.66293(12) 1.0206(2) 0.26263(12) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.67848(11) 1.0643(2) 0.32074(11) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.686299 1.138477 0.325026 0.023 Uiso 1 1 calc R U . . .
C14 C 0.63571(15) 0.6863(2) 0.25088(13) 0.0325(7) Uani 1 1 d . . . . .
H14A H 0.600496 0.714488 0.223012 0.049 Uiso 1 1 calc R U . . .
H14B H 0.631276 0.609811 0.257122 0.049 Uiso 1 1 calc R U . . .
H14C H 0.667155 0.697457 0.232918 0.049 Uiso 1 1 calc R U . . .
C15 C 0.65759(15) 1.0882(2) 0.20618(13) 0.0323(7) Uani 1 1 d . . . . .
H15A H 0.664712 1.162997 0.218346 0.048 Uiso 1 1 calc R U . . .
H15B H 0.619161 1.080904 0.178146 0.048 Uiso 1 1 calc R U . . .
H15C H 0.685445 1.064473 0.185431 0.048 Uiso 1 1 calc R U . . .
C16 C 0.69109(11) 0.63622(19) 0.55549(11) 0.0170(5) Uani 1 1 d . . . . .
C17 C 0.70782(11) 0.6754(2) 0.61558(12) 0.0194(5) Uani 1 1 d . . . . .
H17 H 0.727242 0.741597 0.624229 0.023 Uiso 1 1 calc R U . . .
C18 C 0.69610(12) 0.6176(2) 0.66262(12) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.708720 0.643552 0.703597 0.028 Uiso 1 1 calc R U . . .
C19 C 0.66615(12) 0.5224(2) 0.65056(13) 0.0251(6) Uani 1 1 d . . . . .
H19 H 0.658982 0.482799 0.683247 0.030 Uiso 1 1 calc R U . . .
C20 C 0.64676(12) 0.4854(2) 0.59077(12) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.624633 0.422076 0.582269 0.027 Uiso 1 1 calc R U . . .
C21 C 0.65956(11) 0.5406(2) 0.54264(11) 0.0181(5) Uani 1 1 d . . . . .
C22 C 0.62418(11) 0.4113(2) 0.46626(12) 0.0204(5) Uani 1 1 d . . . . .
H22 H 0.625783 0.366081 0.500302 0.025 Uiso 1 1 calc R U . . .
C23 C 0.60400(11) 0.3630(2) 0.40613(12) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.60102(11) 0.4182(2) 0.35092(12) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.58346(11) 0.3583(2) 0.29541(12) 0.0204(5) Uani 1 1 d . . . . .
C26 C 0.56902(11) 0.2523(2) 0.29501(13) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.558698 0.214505 0.257181 0.027 Uiso 1 1 calc R U . . .
C27 C 0.56925(11) 0.1987(2) 0.34977(14) 0.0232(6) Uani 1 1 d . . . . .
C28 C 0.58713(11) 0.2544(2) 0.40397(13) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.588268 0.219017 0.441316 0.026 Uiso 1 1 calc R U . . .
C29 C 0.55953(13) 0.3656(2) 0.18495(13) 0.0294(6) Uani 1 1 d . . . . .
H29A H 0.585853 0.308844 0.181432 0.044 Uiso 1 1 calc R U . . .
H29B H 0.556184 0.417508 0.151828 0.044 Uiso 1 1 calc R U . . .
H29C H 0.522085 0.334857 0.181779 0.044 Uiso 1 1 calc R U . . .
C30 C 0.54718(13) 0.0860(2) 0.34732(15) 0.0297(6) Uani 1 1 d . . . . .
H30A H 0.559784 0.054265 0.388422 0.044 Uiso 1 1 calc R U . . .
H30B H 0.561888 0.043957 0.318820 0.044 Uiso 1 1 calc R U . . .
H30C H 0.505527 0.086741 0.333123 0.044 Uiso 1 1 calc R U . . .
C31 C 0.59211(11) 0.8041(2) 0.51280(12) 0.0224(5) Uani 1 1 d . . . . .
C32 C 0.54365(14) 0.8182(3) 0.54097(16) 0.0410(8) Uani 1 1 d . . . . .
H32A H 0.557347 0.855977 0.580199 0.061 Uiso 1 1 calc R U . . .
H32B H 0.528983 0.748081 0.547990 0.061 Uiso 1 1 calc R U . . .
H32C H 0.513217 0.859526 0.512967 0.061 Uiso 1 1 calc R U . . .
H7A H 0.5301(15) 0.676(3) 0.3199(11) 0.051(12) Uiso 1 1 d D . . . .
H7B H 0.5242(16) 0.742(3) 0.364(2) 0.073(16) Uiso 1 1 d D . . . .
H10C H 0.4269(16) 0.907(3) 0.423(3) 0.110 Uiso 1 1 d D U . . .
H20B H 0.525(3) 0.647(5) 0.454(3) 0.16(3) Uiso 1 1 d D . . . .
H10B H 0.398705 1.002300 0.444300 0.23(4) Uiso 1 1 d D . . . .
H20A H 0.513956 0.578873 0.497375 0.18(4) Uiso 1 1 d D . . . .
O100 O 0.39876(12) 0.9274(2) 0.43441(16) 0.0563(8) Uani 1 1 d D . . . .
O200 O 0.49570(14) 0.5871(3) 0.4584(2) 0.0762(11) Uani 1 1 d . . . . .
O300 O 0.500000 0.5825(3) 0.250000 0.0281(6) Uani 1 2 d S T P . .
O400 O 0.45198(16) 0.7656(4) 0.38685(18) 0.0492(11) Uani 0.65 1 d . . P A 1
O401 O 0.4732(4) 0.8572(9) 0.3677(5) 0.076(3) Uani 0.35 1 d . . P B 2
H30D H 0.5240(15) 0.547(3) 0.2494(19) 0.042(12) Uiso 1 1 d . . . . .
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'
Zn Zn 0.2839 1.4301 '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
O5 Dy1 O2 144.94(6) . . ?
O5 Dy1 O1 82.93(6) . 7_666 ?
O2 Dy1 O1 90.56(6) . 7_666 ?
O5 Dy1 O7 77.10(8) . . ?
O2 Dy1 O7 92.58(8) . . ?
O1 Dy1 O7 149.31(7) 7_666 . ?
O5 Dy1 O4 136.61(6) . . ?
O2 Dy1 O4 71.21(6) . . ?
O1 Dy1 O4 71.25(6) 7_666 . ?
O7 Dy1 O4 138.18(7) . . ?
O5 Dy1 O9 122.90(7) . . ?
O2 Dy1 O9 81.81(6) . . ?
O1 Dy1 O9 142.33(6) 7_666 . ?
O7 Dy1 O9 68.23(7) . . ?
O4 Dy1 O9 71.37(6) . . ?
O5 Dy1 N2 75.07(7) . . ?
O2 Dy1 N2 138.82(6) . . ?
O1 Dy1 N2 84.95(6) 7_666 . ?
O7 Dy1 N2 111.55(9) . . ?
O4 Dy1 N2 68.60(6) . . ?
O9 Dy1 N2 77.38(7) . . ?
O5 Dy1 O3 81.35(6) . . ?
O2 Dy1 O3 63.61(6) . . ?
O1 Dy1 O3 81.89(6) 7_666 . ?
O7 Dy1 O3 72.32(8) . . ?
O4 Dy1 O3 126.57(6) . . ?
O9 Dy1 O3 125.34(6) . . ?
N2 Dy1 O3 154.21(6) . . ?
O5 Dy1 Zn1 169.46(5) . . ?
O2 Dy1 Zn1 35.80(4) . . ?
O1 Dy1 Zn1 86.59(4) 7_666 . ?
O7 Dy1 Zn1 112.92(6) . . ?
O4 Dy1 Zn1 36.88(4) . . ?
O9 Dy1 Zn1 65.88(5) . . ?
N2 Dy1 Zn1 103.02(5) . . ?
O3 Dy1 Zn1 98.24(4) . . ?
O2 Zn1 N1 87.23(7) . . ?
O2 Zn1 O4 82.22(7) . . ?
N1 Zn1 O4 169.19(7) . . ?
O2 Zn1 O1 161.18(7) . . ?
N1 Zn1 O1 80.44(7) . . ?
O4 Zn1 O1 109.14(7) . . ?
O2 Zn1 O8 95.64(7) . . ?
N1 Zn1 O8 92.73(8) . . ?
O4 Zn1 O8 90.69(7) . . ?
O1 Zn1 O8 99.07(7) . . ?
O2 Zn1 O4 87.91(6) . 7_666 ?
N1 Zn1 O4 96.21(7) . 7_666 ?
O4 Zn1 O4 81.08(7) . 7_666 ?
O1 Zn1 O4 79.42(6) . 7_666 ?
O8 Zn1 O4 170.54(7) . 7_666 ?
O2 Zn1 Dy1 40.11(5) . . ?
N1 Zn1 Dy1 126.26(6) . . ?
O4 Zn1 Dy1 43.90(5) . . ?
O1 Zn1 Dy1 153.01(5) . . ?
O8 Zn1 Dy1 84.83(5) . . ?
O4 Zn1 Dy1 92.35(4) 7_666 . ?
C1 O1 Zn1 106.81(14) . . ?
C1 O1 Dy1 124.82(15) . 7_666 ?
Zn1 O1 Dy1 106.50(7) . 7_666 ?
C9 O2 Zn1 128.06(15) . . ?
C9 O2 Dy1 127.78(15) . . ?
Zn1 O2 Dy1 104.08(7) . . ?
C10 O3 C14 117.3(2) . . ?
C10 O3 Dy1 116.54(14) . . ?
C14 O3 Dy1 125.52(16) . . ?
C16 O4 Zn1 122.49(15) . . ?
C16 O4 Zn1 117.13(14) . 7_666 ?
Zn1 O4 Zn1 98.92(7) . 7_666 ?
C16 O4 Dy1 114.36(14) . . ?
Zn1 O4 Dy1 99.21(6) . . ?
Zn1 O4 Dy1 101.10(6) 7_666 . ?
C24 O5 Dy1 141.11(17) . . ?
C25 O6 C29 117.1(2) . . ?
Dy1 O7 H7A 122(3) . . ?
Dy1 O7 H7B 127(3) . . ?
H7A O7 H7B 109(4) . . ?
C31 O8 Zn1 124.72(17) . . ?
C31 O9 Dy1 138.73(17) . . ?
C7 N1 C6 123.1(2) . . ?
C7 N1 Zn1 128.58(18) . . ?
C6 N1 Zn1 108.28(15) . . ?
C22 N2 C21 118.8(2) . . ?
C22 N2 Dy1 129.27(18) . . ?
C21 N2 Dy1 111.89(15) . . ?
O1 C1 C2 122.1(2) . . ?
O1 C1 C6 120.0(2) . . ?
C2 C1 C6 117.9(2) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 N1 124.2(2) . . ?
C5 C6 C1 120.7(2) . . ?
N1 C6 C1 114.8(2) . . ?
N1 C7 C8 125.5(2) . . ?
N1 C7 H7 117.2 . . ?
C8 C7 H7 117.2 . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 123.7(2) . . ?
C13 C8 C7 117.4(2) . . ?
O2 C9 C8 124.9(2) . . ?
O2 C9 C10 117.2(2) . . ?
C8 C9 C10 117.9(2) . . ?
C11 C10 O3 125.0(2) . . ?
C11 C10 C9 122.4(2) . . ?
O3 C10 C9 112.6(2) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 118.3(2) . . ?
C13 C12 C15 121.5(2) . . ?
C11 C12 C15 120.2(2) . . ?
C12 C13 C8 122.6(2) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C17 120.9(2) . . ?
O4 C16 C21 119.6(2) . . ?
C17 C16 C21 119.5(2) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 N2 124.0(2) . . ?
C16 C21 N2 116.6(2) . . ?
N2 C22 C23 127.6(2) . . ?
N2 C22 H22 116.2 . . ?
C23 C22 H22 116.2 . . ?
C24 C23 C28 119.9(2) . . ?
C24 C23 C22 123.2(2) . . ?
C28 C23 C22 116.9(2) . . ?
O5 C24 C23 123.5(2) . . ?
O5 C24 C25 119.6(2) . . ?
C23 C24 C25 116.8(2) . . ?
C26 C25 O6 124.6(2) . . ?
C26 C25 C24 121.9(3) . . ?
O6 C25 C24 113.4(2) . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 117.8(2) . . ?
C28 C27 C30 121.9(3) . . ?
C26 C27 C30 120.2(3) . . ?
C27 C28 C23 122.3(3) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 O9 124.9(2) . . ?
O8 C31 C32 117.4(3) . . ?
O9 C31 C32 117.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H10C O100 H10B 115(3) . . ?
H20B O200 H20A 91(3) . . ?
H30D O300 H30D 106(6) . 2_655 ?
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 O5 2.1998(18) . ?
Dy1 O2 2.2628(17) . ?
Dy1 O1 2.3880(17) 7_666 ?
Dy1 O7 2.392(2) . ?
Dy1 O4 2.3930(17) . ?
Dy1 O9 2.4054(18) . ?
Dy1 N2 2.455(2) . ?
Dy1 O3 2.5572(18) . ?
Dy1 Zn1 3.4063(3) . ?
Zn1 O2 2.0544(16) . ?
Zn1 N1 2.069(2) . ?
Zn1 O4 2.0711(17) . ?
Zn1 O1 2.0929(17) . ?
Zn1 O8 2.1051(18) . ?
Zn1 O4 2.2609(17) 7_666 ?
O1 C1 1.341(3) . ?
O2 C9 1.326(3) . ?
O3 C10 1.389(3) . ?
O3 C14 1.423(3) . ?
O4 C16 1.359(3) . ?
O5 C24 1.305(3) . ?
O6 C25 1.383(3) . ?
O6 C29 1.440(3) . ?
O7 H7A 0.827(10) . ?
O7 H7B 0.827(10) . ?
O8 C31 1.265(3) . ?
O9 C31 1.268(3) . ?
N1 C7 1.287(3) . ?
N1 C6 1.415(3) . ?
N2 C22 1.292(3) . ?
N2 C21 1.440(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.447(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(3) . ?
C8 C13 1.409(3) . ?
C9 C10 1.410(3) . ?
C10 C11 1.373(4) . ?
C11 C12 1.412(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(4) . ?
C12 C15 1.511(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(3) . ?
C16 C21 1.412(3) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.446(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 C28 1.421(3) . ?
C24 C25 1.424(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.412(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(4) . ?
C27 C30 1.509(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O100 H10C 0.841(18) . ?
O100 H10B 0.967(3) . ?
O200 H20B 1.06(5) . ?
O200 H20A 0.877(5) . ?
O300 H30D 0.74(3) . ?
O300 H30D 0.74(3) 2_655 ?
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
_geom_hbond_publ_flag
O7 H7A O300 0.827(10) 1.939(13) 2.758(3) 170(4) . yes
O7 H7B O400^a 0.827(10) 2.00(2) 2.777(4) 156(5) . yes
O7 H7B O401^b 0.827(10) 1.93(2) 2.709(9) 157(5) . yes
C14 H14A O400^a 0.98 2.54 3.400(5) 146.3 2_655 yes
C14 H14B O5 0.98 2.52 3.218(4) 127.8 . yes
C17 H17 O1 0.95 2.52 3.381(3) 150.5 . yes
O100 H10B O8 0.967(3) 1.9741(18) 2.875(3) 154.05(16) 5_676 yes
O200 H20B O9 1.06(5) 1.81(7) 2.827(3) 159(5) . yes
O200 H20A O200 0.877(5) 2.353(4) 2.857(8) 116.8(2) 5_666 yes
O300 H30D O6 0.74(3) 2.16(3) 2.893(3) 168(4) . yes
C14 H14A O400^a 0.98 2.54 3.400(5) 146.3 2_655 yes
C14 H14B O5 0.98 2.52 3.218(4) 127.8 . yes
C17 H17 O1 0.95 2.52 3.381(3) 150.5 . yes
O7 H7A O300 0.827(10) 1.939(13) 2.758(3) 170(4) . yes
O7 H7B O400^a 0.827(10) 2.00(2) 2.777(4) 156(5) . yes
O7 H7B O401^b 0.827(10) 1.93(2) 2.709(9) 157(5) . yes
O100 H10B O8 0.967(3) 1.9741(18) 2.875(3) 154.05(16) 5_676 yes
O200 H20B O9 1.06(5) 1.81(7) 2.827(3) 159(5) . yes
O200 H20A O200 0.877(5) 2.353(4) 2.857(8) 116.8(2) 5_666 yes
O300 H30D O6 0.74(3) 2.16(3) 2.893(3) 168(4) . yes
