#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:59:05 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706234.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_7706234
loop_
_publ_author_name
'Pilichos, E.'
'Font-Bardia, M'
'Escuer, A.'
'Mayans, J.'
_publ_section_title
;
 Structural and magnetic studies of mononuclear lanthanide complexes
 derived from N-rich chiral Schiff bases.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1746
_journal_page_last               1753
_journal_paper_doi               10.1039/d0dt04224b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H20 Dy N7 O9, C H4 O'
_chemical_formula_sum            'C19 H24 Dy N7 O20'
_chemical_formula_weight         672.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                108.073(3)
_cell_angle_beta                 90.811(3)
_cell_angle_gamma                92.020(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5045(8)
_cell_length_b                   11.4086(12)
_cell_length_c                   11.6637(11)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.79
_cell_volume                     1201.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         2.145
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.757
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0402
_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)+5.9119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6214
_reflns_number_total             7383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04224b2.cif
_cod_data_source_block           I06YB50_0m_a
_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 

 Adding full bibliography for 7706233--7706235.cif.
;
_cod_database_code               7706234
_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.
;
loop_
_space_group_symop_operation_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_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 0.75064(2) 0.68250(2) 0.28478(2) 0.01684(7) Uani 1 1 d . . . . .
O2 O 0.8776(5) 0.8875(4) 0.3392(4) 0.0392(9) Uani 1 1 d . . . . .
O3 O 0.8898(5) 1.0082(4) 0.2302(5) 0.0613(14) Uani 1 1 d . . . . .
O1 O 0.7449(4) 0.8481(4) 0.1819(4) 0.0395(9) Uani 1 1 d . . . . .
O7 O 0.9484(3) 0.6677(3) 0.1493(3) 0.0254(7) Uani 1 1 d . . . . .
O8 O 0.7508(4) 0.5946(4) 0.0623(3) 0.0313(8) Uani 1 1 d . . . . .
O6 O 0.9325(5) 0.6031(4) -0.0464(3) 0.0383(9) Uani 1 1 d . . . . .
O5 O 0.6411(4) 0.6209(3) 0.4481(3) 0.0293(8) Uani 1 1 d . . . . .
O4 O 0.7014(4) 0.8127(3) 0.4884(3) 0.0281(7) Uani 1 1 d . . . . .
O9 O 0.5711(4) 0.7531(4) 0.6129(3) 0.0428(11) Uani 1 1 d . . . . .
N4 N 0.9769(4) 0.6628(4) 0.3969(3) 0.0218(8) Uani 1 1 d . . . . .
N3 N 0.8205(4) 0.4680(4) 0.2517(4) 0.0317(10) Uani 1 1 d . . . . .
N2 N 0.5608(4) 0.5197(4) 0.1989(4) 0.0283(9) Uani 1 1 d . . . . .
N1 N 0.5029(4) 0.7599(4) 0.2788(4) 0.0218(8) Uani 1 1 d . . . . .
N5 N 0.8405(4) 0.9179(4) 0.2568(5) 0.0338(11) Uani 1 1 d . . . . .
N6 N 0.8788(4) 0.6224(4) 0.0518(4) 0.0231(8) Uani 1 1 d . . . . .
N7 N 0.6372(4) 0.7295(4) 0.5206(3) 0.0254(9) Uani 1 1 d . . . . .
C1 C 1.0572(5) 0.7561(5) 0.4695(4) 0.0258(10) Uani 1 1 d . . . . .
H1 H 1.020709 0.836269 0.494552 0.031 Uiso 1 1 calc R U . . .
C2 C 1.1911(5) 0.7405(5) 0.5096(5) 0.0323(12) Uani 1 1 d . . . . .
H2 H 1.244705 0.809031 0.560984 0.039 Uiso 1 1 calc R U . . .
C3 C 1.2459(5) 0.6248(5) 0.4743(4) 0.0307(11) Uani 1 1 d . . . . .
H3 H 1.338218 0.612544 0.499561 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1632(5) 0.5267(5) 0.4010(4) 0.0259(10) Uani 1 1 d . . . . .
H4 H 1.197281 0.445578 0.375998 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0302(5) 0.5492(4) 0.3652(4) 0.0217(9) Uani 1 1 d . . . . .
C6 C 0.9400(5) 0.4465(5) 0.2900(4) 0.0245(9) Uani 1 1 d . . . . .
H6 H 0.970428 0.364288 0.269992 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4871(5) 0.2932(4) 0.1019(5) 0.0246(7) Uani 1 1 d . . . . .
H11A H 0.400561 0.281949 0.144295 0.07(2) Uiso 1 1 calc R . . A 1
H11B H 0.459803 0.329633 0.038516 0.08(3) Uiso 1 1 calc R . . A 1
C13 C 0.4350(4) 0.5472(4) 0.1831(4) 0.0196(8) Uani 1 1 d . . . . .
H13 H 0.365232 0.484542 0.146526 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3996(4) 0.6774(4) 0.2225(4) 0.0190(8) Uani 1 1 d . . . . .
C15 C 0.2649(5) 0.7105(4) 0.2044(4) 0.0224(9) Uani 1 1 d . . . . .
H15 H 0.194908 0.649844 0.163377 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2337(5) 0.8337(5) 0.2474(5) 0.0283(10) Uani 1 1 d . . . . .
H16 H 0.141714 0.859195 0.236546 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3374(5) 0.9185(5) 0.3058(5) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.318274 1.003626 0.336585 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4709(5) 0.8781(4) 0.3193(5) 0.0269(10) Uani 1 1 d . . . . .
H18 H 0.542549 0.937407 0.359218 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7061(10) 0.3636(8) 0.2207(10) 0.0246(7) Uani 0.5 1 d . . P B 1
H7 H 0.692162 0.347950 0.299613 0.030 Uiso 0.5 1 calc R U P B 1
C8 C 0.7861(13) 0.2371(12) 0.1389(11) 0.0246(7) Uani 0.5 1 d . . P B 1
H8A H 0.859605 0.261325 0.090340 0.030 Uiso 0.5 1 calc R U P B 1
H8AB H 0.832859 0.198931 0.193980 0.030 Uiso 0.5 1 calc R U P B 1
C9 C 0.6847(10) 0.1444(8) 0.0565(9) 0.0246(7) Uani 0.5 1 d . . P B 1
H9 H 0.725359 0.121316 -0.024819 0.030 Uiso 0.5 1 calc R U P B 1
H9A H 0.685070 0.069738 0.082672 0.030 Uiso 0.5 1 calc R U P B 1
C10 C 0.5445(10) 0.1686(8) 0.0422(10) 0.0246(7) Uani 0.5 1 d . . P B 1
H10 H 0.487215 0.108216 0.068968 0.030 Uiso 0.5 1 calc R U P B 1
H10A H 0.525433 0.149157 -0.045540 0.030 Uiso 0.5 1 calc R U P B 1
C12 C 0.5905(10) 0.3871(8) 0.1945(10) 0.0246(7) Uani 0.5 1 d . . P B 1
H12 H 0.542681 0.386741 0.270235 0.030 Uiso 0.5 1 calc R U P B 1
C7' C 0.7410(10) 0.3680(8) 0.1531(9) 0.0234(9) Uani 0.5 1 d . . P B 2
H7' H 0.790762 0.367815 0.078093 0.028 Uiso 0.5 1 calc R U P B 2
C8' C 0.7668(13) 0.2363(12) 0.1639(11) 0.0234(9) Uani 0.5 1 d . . P B 2
H8'A H 0.847646 0.202613 0.113253 0.028 Uiso 0.5 1 calc R U P B 2
H8'B H 0.795388 0.246808 0.248571 0.028 Uiso 0.5 1 calc R U P B 2
C9' C 0.6447(10) 0.1391(8) 0.1287(9) 0.0234(9) Uani 0.5 1 d . . P B 2
H9' H 0.678261 0.069213 0.062142 0.028 Uiso 0.5 1 calc R U P B 2
H9B H 0.631296 0.108132 0.198398 0.028 Uiso 0.5 1 calc R U P B 2
C10' C 0.5343(10) 0.1597(8) 0.0992(10) 0.0234(9) Uani 0.5 1 d . . P B 2
H10' H 0.466436 0.130194 0.148796 0.028 Uiso 0.5 1 calc R U P B 2
H10B H 0.518379 0.105589 0.015125 0.028 Uiso 0.5 1 calc R U P B 2
C12' C 0.6077(10) 0.3938(8) 0.1316(10) 0.0234(9) Uani 0.5 1 d . . P B 2
H12' H 0.618823 0.403705 0.049939 0.028 Uiso 0.5 1 calc R U P B 2
O2W O 1.1118(5) 1.1894(5) 0.2647(6) 0.0666(15) Uani 1 1 d . . . . .
H1OW H 1.059450 1.139967 0.286729 0.080 Uiso 1 1 calc R U . . .
C1W C 1.1541(8) 1.1326(8) 0.1466(9) 0.068(2) Uani 1 1 d . . . . .
H1WA H 1.080432 1.072668 0.102537 0.102 Uiso 1 1 calc R U . . .
H1WB H 1.241538 1.090087 0.148528 0.102 Uiso 1 1 calc R U . . .
H1WC H 1.170045 1.195236 0.106144 0.102 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'
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'
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
O4 Dy1 O7 134.71(11) . . ?
O4 Dy1 O5 51.94(11) . . ?
O7 Dy1 O5 148.37(12) . . ?
O4 Dy1 N3 119.60(15) . . ?
O7 Dy1 N3 78.14(14) . . ?
O5 Dy1 N3 75.16(14) . . ?
O4 Dy1 O8 162.22(13) . . ?
O7 Dy1 O8 51.42(11) . . ?
O5 Dy1 O8 134.84(12) . . ?
N3 Dy1 O8 76.64(15) . . ?
O4 Dy1 O2 67.31(12) . . ?
O7 Dy1 O2 71.73(12) . . ?
O5 Dy1 O2 117.68(12) . . ?
N3 Dy1 O2 135.08(14) . . ?
O8 Dy1 O2 107.24(13) . . ?
O4 Dy1 N2 112.58(13) . . ?
O7 Dy1 N2 112.62(13) . . ?
O5 Dy1 N2 70.29(14) . . ?
N3 Dy1 N2 64.77(13) . . ?
O8 Dy1 N2 65.98(13) . . ?
O2 Dy1 N2 158.75(15) . . ?
O4 Dy1 O1 97.70(13) . . ?
O7 Dy1 O1 68.82(12) . . ?
O5 Dy1 O1 141.61(13) . . ?
N3 Dy1 O1 141.71(15) . . ?
O8 Dy1 O1 67.87(13) . . ?
O2 Dy1 O1 50.20(14) . . ?
N2 Dy1 O1 110.58(14) . . ?
O4 Dy1 N1 72.76(12) . . ?
O7 Dy1 N1 131.73(12) . . ?
O5 Dy1 N1 78.99(13) . . ?
N3 Dy1 N1 127.97(13) . . ?
O8 Dy1 N1 91.71(12) . . ?
O2 Dy1 N1 96.91(14) . . ?
N2 Dy1 N1 64.22(12) . . ?
O1 Dy1 N1 68.53(12) . . ?
O4 Dy1 N4 79.38(12) . . ?
O7 Dy1 N4 71.22(11) . . ?
O5 Dy1 N4 82.36(12) . . ?
N3 Dy1 N4 65.38(13) . . ?
O8 Dy1 N4 116.14(12) . . ?
O2 Dy1 N4 73.69(14) . . ?
N2 Dy1 N4 127.56(13) . . ?
O1 Dy1 N4 118.28(13) . . ?
N1 Dy1 N4 152.06(12) . . ?
O4 Dy1 N7 26.02(11) . . ?
O7 Dy1 N7 151.88(11) . . ?
O5 Dy1 N7 26.09(11) . . ?
N3 Dy1 N7 98.72(15) . . ?
O8 Dy1 N7 155.67(11) . . ?
O2 Dy1 N7 92.99(12) . . ?
N2 Dy1 N7 90.29(13) . . ?
O1 Dy1 N7 119.54(13) . . ?
N1 Dy1 N7 72.11(12) . . ?
N4 Dy1 N7 82.00(12) . . ?
O4 Dy1 N6 155.64(11) . . ?
O7 Dy1 N6 25.68(11) . . ?
O5 Dy1 N6 151.19(11) . . ?
N3 Dy1 N6 77.49(14) . . ?
O8 Dy1 N6 25.83(11) . . ?
O2 Dy1 N6 88.33(12) . . ?
N2 Dy1 N6 89.97(13) . . ?
O1 Dy1 N6 64.32(13) . . ?
N1 Dy1 N6 111.84(12) . . ?
N4 Dy1 N6 94.42(12) . . ?
N7 Dy1 N6 175.67(12) . . ?
N5 O2 Dy1 98.6(3) . . ?
N5 O1 Dy1 92.6(3) . . ?
N6 O7 Dy1 96.9(2) . . ?
N6 O8 Dy1 95.6(3) . . ?
N7 O5 Dy1 95.3(3) . . ?
N7 O4 Dy1 96.2(2) . . ?
C1 N4 C5 117.3(4) . . ?
C1 N4 Dy1 126.2(3) . . ?
C5 N4 Dy1 115.8(3) . . ?
C6 N3 C7' 119.8(5) . . ?
C6 N3 C7 117.9(5) . . ?
C6 N3 Dy1 120.5(3) . . ?
C7' N3 Dy1 116.9(4) . . ?
C7 N3 Dy1 119.1(4) . . ?
C13 N2 C12' 119.1(5) . . ?
C13 N2 C12 119.2(5) . . ?
C13 N2 Dy1 121.6(3) . . ?
C12' N2 Dy1 116.6(4) . . ?
C12 N2 Dy1 117.6(4) . . ?
C18 N1 C14 117.5(4) . . ?
C18 N1 Dy1 124.3(3) . . ?
C14 N1 Dy1 118.0(3) . . ?
O2 N5 O3 125.3(5) . . ?
O2 N5 O1 118.1(4) . . ?
O3 N5 O1 116.5(5) . . ?
O2 N5 Dy1 57.8(3) . . ?
O3 N5 Dy1 170.5(4) . . ?
O1 N5 Dy1 60.6(2) . . ?
O6 N6 O7 122.2(4) . . ?
O6 N6 O8 122.1(4) . . ?
O7 N6 O8 115.7(4) . . ?
O6 N6 Dy1 176.7(3) . . ?
O7 N6 Dy1 57.4(2) . . ?
O8 N6 Dy1 58.6(2) . . ?
O9 N7 O4 122.0(4) . . ?
O9 N7 O5 122.1(4) . . ?
O4 N7 O5 115.9(4) . . ?
O9 N7 Dy1 170.4(4) . . ?
O4 N7 Dy1 57.8(2) . . ?
O5 N7 Dy1 58.6(2) . . ?
N4 C1 C2 122.8(5) . . ?
N4 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.5(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N4 C5 C4 123.1(4) . . ?
N4 C5 C6 117.2(4) . . ?
C4 C5 C6 119.6(5) . . ?
N3 C6 C5 119.6(4) . . ?
N3 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C10 C11 C12 115.2(6) . . ?
C12' C11 C10' 114.6(6) . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C13 C14 118.8(4) . . ?
N2 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N1 C14 C15 123.0(4) . . ?
N1 C14 C13 116.8(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 123.0(5) . . ?
N1 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C12 C7 N3 117.7(8) . . ?
C12 C7 C8 121.9(10) . . ?
N3 C7 C8 105.5(7) . . ?
C12 C7 H7 103.0 . . ?
N3 C7 H7 103.0 . . ?
C8 C7 H7 103.0 . . ?
C9 C8 C7 112.1(9) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8AB 109.2 . . ?
C7 C8 H8AB 109.2 . . ?
H8A C8 H8AB 107.9 . . ?
C10 C9 C8 122.5(9) . . ?
C10 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
C10 C9 H9A 106.7 . . ?
C8 C9 H9A 106.7 . . ?
H9 C9 H9A 106.6 . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 H10 106.9 . . ?
C11 C10 H10 106.9 . . ?
C9 C10 H10A 106.9 . . ?
C11 C10 H10A 106.9 . . ?
H10 C10 H10A 106.7 . . ?
C7 C12 N2 119.3(8) . . ?
C7 C12 C11 124.3(8) . . ?
N2 C12 C11 110.4(7) . . ?
C7 C12 H12 98.2 . . ?
N2 C12 H12 98.2 . . ?
C11 C12 H12 98.2 . . ?
C12' C7' N3 114.9(8) . . ?
C12' C7' C8' 117.5(9) . . ?
N3 C7' C8' 111.4(8) . . ?
C12' C7' H7' 103.7 . . ?
N3 C7' H7' 103.7 . . ?
C8' C7' H7' 103.7 . . ?
C9' C8' C7' 118.0(10) . . ?
C9' C8' H8'A 107.8 . . ?
C7' C8' H8'A 107.8 . . ?
C9' C8' H8'B 107.8 . . ?
C7' C8' H8'B 107.8 . . ?
H8'A C8' H8'B 107.1 . . ?
C10' C9' C8' 123.0(10) . . ?
C10' C9' H9' 106.6 . . ?
C8' C9' H9' 106.6 . . ?
C10' C9' H9B 106.6 . . ?
C8' C9' H9B 106.6 . . ?
H9' C9' H9B 106.5 . . ?
C9' C10' C11 124.3(9) . . ?
C9' C10' H10' 106.2 . . ?
C11 C10' H10' 106.2 . . ?
C9' C10' H10B 106.2 . . ?
C11 C10' H10B 106.2 . . ?
H10' C10' H10B 106.4 . . ?
C7' C12' N2 116.9(8) . . ?
C7' C12' C11 121.6(8) . . ?
N2 C12' C11 113.5(6) . . ?
C7' C12' H12' 99.5 . . ?
N2 C12' H12' 99.5 . . ?
C11 C12' H12' 99.5 . . ?
C1W O2W H1OW 109.5 . . ?
O2W C1W H1WA 109.5 . . ?
O2W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O2W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 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 O4 2.441(3) . ?
Dy1 O7 2.450(3) . ?
Dy1 O5 2.458(3) . ?
Dy1 N3 2.473(4) . ?
Dy1 O8 2.475(4) . ?
Dy1 O2 2.488(4) . ?
Dy1 N2 2.504(4) . ?
Dy1 O1 2.534(4) . ?
Dy1 N1 2.551(4) . ?
Dy1 N4 2.554(4) . ?
Dy1 N7 2.868(4) . ?
Dy1 N6 2.887(4) . ?
O2 N5 1.173(6) . ?
O3 N5 1.242(6) . ?
O1 N5 1.310(6) . ?
O7 N6 1.260(5) . ?
O8 N6 1.264(5) . ?
O6 N6 1.220(5) . ?
O5 N7 1.267(5) . ?
O4 N7 1.265(5) . ?
O9 N7 1.215(5) . ?
N4 C1 1.340(6) . ?
N4 C5 1.352(6) . ?
N3 C6 1.274(6) . ?
N3 C7' 1.515(10) . ?
N3 C7 1.537(10) . ?
N2 C13 1.273(6) . ?
N2 C12' 1.495(10) . ?
N2 C12 1.534(10) . ?
N1 C18 1.331(6) . ?
N1 C14 1.347(6) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.465(6) . ?
C6 H6 0.9500 . ?
C11 C10 1.502(10) . ?
C11 C12' 1.549(10) . ?
C11 C12 1.567(10) . ?
C11 C10' 1.594(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.464(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C7 C12 1.198(13) . ?
C7 C8 1.677(15) . ?
C7 H7 1.0000 . ?
C8 C9 1.498(16) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.389(13) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
C12 H12 1.0000 . ?
C7' C12' 1.349(13) . ?
C7' C8' 1.573(16) . ?
C7' H7' 1.0000 . ?
C8' C9' 1.536(15) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10' 1.154(13) . ?
C9' H9' 0.9900 . ?
C9' H9B 0.9900 . ?
C10' H10' 0.9900 . ?
C10' H10B 0.9900 . ?
C12' H12' 1.0000 . ?
O2W C1W 1.400(10) . ?
O2W H1OW 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
