#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:16:18 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242332.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_7242332
loop_
_publ_author_name
'Xu, Shao-Min'
'An, Zhong-Wu'
'Zhang, Wei'
'Zhang, Yi-Quan'
'Yao, Min-Xia'
_publ_section_title
;
 Ligand field and anion-driven structures and magnetic properties of
 dysprosium complexes
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2825
_journal_page_last               2834
_journal_paper_doi               10.1039/D1CE00115A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C33 H31 Dy N6 O5'
_chemical_formula_weight         754.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.783(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3957(10)
_cell_length_b                   9.7879(6)
_cell_length_c                   20.6189(14)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.24
_cell_volume                     3093.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43868
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0168
_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)+(0.0151P)²+1.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5675
_reflns_number_total             6023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00115a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242331--7242333.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242332
_shelx_shelxl_version_number     2016/6
_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   0.613
_shelx_estimated_absorpt_t_max   0.740
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.47368(2) 0.54785(2) 0.73023(2) 0.02924(4) Uani 1 1 d . U . . .
O1 O 0.47400(10) 0.35571(16) 0.67611(8) 0.0447(3) Uani 1 1 d . . . . .
O2 O 0.39913(9) 0.70337(15) 0.76493(8) 0.0411(3) Uani 1 1 d . . . . .
O3 O 0.62087(10) 0.44727(16) 0.80972(8) 0.0453(4) Uani 1 1 d . U . . .
O4 O 0.60005(9) 0.66124(16) 0.82024(8) 0.0454(3) Uani 1 1 d . U . . .
O5 O 0.72932(12) 0.5750(2) 0.86931(11) 0.0778(6) Uani 1 1 d . . . . .
N1 N 0.45942(12) 0.43467(18) 0.84579(9) 0.0393(4) Uani 1 1 d . . . . .
N2 N 0.32313(11) 0.42804(17) 0.71560(9) 0.0367(4) Uani 1 1 d . . . . .
N3 N 0.35258(10) 0.60047(17) 0.61500(8) 0.0344(4) Uani 1 1 d . . . . .
N4 N 0.48867(10) 0.77584(17) 0.66347(8) 0.0343(4) Uani 1 1 d . . . . .
N5 N 0.60428(11) 0.57155(19) 0.68395(9) 0.0409(4) Uani 1 1 d . . . . .
N6 N 0.65240(12) 0.5611(2) 0.83418(9) 0.0434(4) Uani 1 1 d . . . . .
C1 C 0.41618(15) 0.2810(2) 0.62867(11) 0.0427(5) Uani 1 1 d . . . . .
C2 C 0.4292(2) 0.2404(3) 0.56781(14) 0.0627(7) Uani 1 1 d . . . . .
H2 H 0.479448 0.267162 0.560117 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3674(3) 0.1605(4) 0.51905(15) 0.0790(9) Uani 1 1 d . . . . .
H3 H 0.377163 0.133393 0.479180 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2923(2) 0.1208(3) 0.52859(15) 0.0789(9) Uani 1 1 d . . . . .
H4 H 0.251290 0.067480 0.495470 0.095 Uiso 1 1 calc R U . . .
C5 C 0.27842(18) 0.1607(3) 0.58777(14) 0.0607(7) Uani 1 1 d . . . . .
H5 H 0.227422 0.134081 0.594292 0.073 Uiso 1 1 calc R U . . .
C6 C 0.33888(14) 0.2399(2) 0.63800(11) 0.0437(5) Uani 1 1 d . . . . .
C7 C 0.32644(14) 0.2776(2) 0.70390(12) 0.0426(5) Uani 1 1 d . . . . .
H7A H 0.373821 0.238659 0.742375 0.051 Uiso 1 1 calc R U . . .
H7B H 0.272569 0.236840 0.704001 0.051 Uiso 1 1 calc R U . . .
C8 C 0.30452(15) 0.4481(2) 0.78003(13) 0.0448(5) Uani 1 1 d . . . . .
H8A H 0.253223 0.395433 0.777100 0.054 Uiso 1 1 calc R U . . .
H8B H 0.291316 0.543746 0.783836 0.054 Uiso 1 1 calc R U . . .
C9 C 0.37819(14) 0.4069(2) 0.84380(12) 0.0402(5) Uani 1 1 d . . . . .
C10 C 0.36253(17) 0.3507(2) 0.90032(13) 0.0495(5) Uani 1 1 d . . . . .
H10 H 0.305731 0.331433 0.897232 0.059 Uiso 1 1 calc R U . . .
C11 C 0.43114(19) 0.3238(3) 0.96073(13) 0.0567(6) Uani 1 1 d . . . . .
H11 H 0.421652 0.286695 0.998960 0.068 Uiso 1 1 calc R U . . .
C12 C 0.51344(18) 0.3531(3) 0.96306(12) 0.0539(6) Uani 1 1 d . . . . .
H12 H 0.561264 0.336655 1.003188 0.065 Uiso 1 1 calc R U . . .
C13 C 0.52481(16) 0.4072(2) 0.90531(12) 0.0469(5) Uani 1 1 d . . . . .
H13 H 0.581430 0.425836 0.907724 0.056 Uiso 1 1 calc R U . . .
C14 C 0.25045(13) 0.4889(3) 0.65799(13) 0.0475(5) Uani 1 1 d . . . . .
H14A H 0.226306 0.563826 0.676213 0.057 Uiso 1 1 calc R U . . .
H14B H 0.205003 0.420707 0.640351 0.057 Uiso 1 1 calc R U . . .
C15 C 0.27406(13) 0.5409(2) 0.59915(11) 0.0386(5) Uani 1 1 d . . . . .
C16 C 0.21212(15) 0.5464(3) 0.53235(13) 0.0502(6) Uani 1 1 d . . . . .
H16 H 0.159699 0.499363 0.521542 0.060 Uiso 1 1 calc R U . . .
C17 C 0.22923(16) 0.6219(3) 0.48284(12) 0.0571(7) Uani 1 1 d . . . . .
H17 H 0.188465 0.626615 0.438007 0.068 Uiso 1 1 calc R U . . .
C18 C 0.30735(16) 0.6908(3) 0.49988(11) 0.0522(6) Uani 1 1 d . . . . .
H18 H 0.319004 0.746039 0.467519 0.063 Uiso 1 1 calc R U . . .
C19 C 0.36816(13) 0.6759(2) 0.56628(10) 0.0381(4) Uani 1 1 d . . . . .
C20 C 0.45506(14) 0.7462(2) 0.58819(10) 0.0422(5) Uani 1 1 d . . . . .
H20A H 0.496410 0.688598 0.577043 0.051 Uiso 1 1 calc R U . . .
H20B H 0.449375 0.830975 0.562595 0.051 Uiso 1 1 calc R U . . .
C21 C 0.58117(14) 0.8152(2) 0.68441(12) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.601594 0.848198 0.731855 0.051 Uiso 1 1 calc R U . . .
H21B H 0.587184 0.888790 0.654900 0.051 Uiso 1 1 calc R U . . .
C22 C 0.63575(13) 0.6961(2) 0.67889(11) 0.0418(5) Uani 1 1 d . . . . .
C23 C 0.71485(16) 0.7139(3) 0.66938(14) 0.0617(7) Uani 1 1 d . . . . .
H23 H 0.735740 0.800896 0.665986 0.074 Uiso 1 1 calc R U . . .
C24 C 0.76159(17) 0.5993(4) 0.66509(16) 0.0763(9) Uani 1 1 d . . . . .
H24 H 0.814993 0.608639 0.659218 0.092 Uiso 1 1 calc R U . . .
C25 C 0.72950(17) 0.4717(4) 0.66946(14) 0.0634(8) Uani 1 1 d . . . . .
H25 H 0.760355 0.393770 0.666337 0.076 Uiso 1 1 calc R U . . .
C26 C 0.65068(16) 0.4616(3) 0.67857(12) 0.0504(6) Uani 1 1 d . . . . .
H26 H 0.628474 0.375147 0.681121 0.060 Uiso 1 1 calc R U . . .
C27 C 0.43741(15) 0.8912(2) 0.67725(11) 0.0413(5) Uani 1 1 d . . . . .
H27A H 0.375718 0.870485 0.656305 0.050 Uiso 1 1 calc R U . . .
H27B H 0.448568 0.973251 0.655315 0.050 Uiso 1 1 calc R U . . .
C28 C 0.45906(13) 0.9185(2) 0.75307(11) 0.0377(4) Uani 1 1 d . . . . .
C29 C 0.49957(16) 1.0393(2) 0.78367(14) 0.0507(6) Uani 1 1 d . . . . .
H29 H 0.514682 1.104149 0.756929 0.061 Uiso 1 1 calc R U . . .
C30 C 0.51753(16) 1.0638(3) 0.85342(16) 0.0620(8) Uani 1 1 d . . . . .
H30 H 0.544799 1.144492 0.873618 0.074 Uiso 1 1 calc R U . . .
C31 C 0.49476(16) 0.9680(3) 0.89265(14) 0.0624(8) Uani 1 1 d . . . . .
H31 H 0.505960 0.985014 0.939396 0.075 Uiso 1 1 calc R U . . .
C32 C 0.45533(14) 0.8463(3) 0.86355(12) 0.0494(6) Uani 1 1 d . . . . .
H32 H 0.441180 0.782109 0.891083 0.059 Uiso 1 1 calc R U . . .
C33 C 0.43668(12) 0.8194(2) 0.79327(11) 0.0370(4) Uani 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'
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 Dy1 O2 148.62(5) . . ?
O1 Dy1 O4 127.55(5) . . ?
O2 Dy1 O4 82.10(5) . . ?
O1 Dy1 N3 80.82(6) . . ?
O2 Dy1 N3 80.00(6) . . ?
O4 Dy1 N3 140.24(5) . . ?
O1 Dy1 O3 79.93(5) . . ?
O2 Dy1 O3 123.59(5) . . ?
O4 Dy1 O3 49.92(5) . . ?
N3 Dy1 O3 155.68(5) . . ?
O1 Dy1 N5 75.09(6) . . ?
O2 Dy1 N5 131.59(6) . . ?
O4 Dy1 N5 70.42(5) . . ?
N3 Dy1 N5 96.23(6) . . ?
O3 Dy1 N5 64.45(6) . . ?
O1 Dy1 N2 74.48(5) . . ?
O2 Dy1 N2 75.14(5) . . ?
O4 Dy1 N2 140.73(6) . . ?
N3 Dy1 N2 66.28(5) . . ?
O3 Dy1 N2 121.74(5) . . ?
N5 Dy1 N2 146.90(6) . . ?
O1 Dy1 N4 115.90(6) . . ?
O2 Dy1 N4 75.89(5) . . ?
O4 Dy1 N4 78.96(5) . . ?
N3 Dy1 N4 62.36(5) . . ?
O3 Dy1 N4 114.09(5) . . ?
N5 Dy1 N4 60.53(5) . . ?
N2 Dy1 N4 124.16(5) . . ?
O1 Dy1 N1 96.52(6) . . ?
O2 Dy1 N1 76.60(5) . . ?
O4 Dy1 N1 80.56(5) . . ?
N3 Dy1 N1 128.29(5) . . ?
O3 Dy1 N1 68.85(5) . . ?
N5 Dy1 N1 133.30(6) . . ?
N2 Dy1 N1 63.40(5) . . ?
N4 Dy1 N1 147.57(5) . . ?
C1 O1 Dy1 136.48(14) . . ?
C33 O2 Dy1 120.41(12) . . ?
N6 O3 Dy1 94.33(11) . . ?
N6 O4 Dy1 98.12(12) . . ?
C13 N1 C9 116.68(19) . . ?
C13 N1 Dy1 126.63(15) . . ?
C9 N1 Dy1 116.66(14) . . ?
C14 N2 C8 107.71(17) . . ?
C14 N2 C7 109.42(18) . . ?
C8 N2 C7 107.87(17) . . ?
C14 N2 Dy1 111.47(12) . . ?
C8 N2 Dy1 108.64(13) . . ?
C7 N2 Dy1 111.59(12) . . ?
C19 N3 C15 118.49(17) . . ?
C19 N3 Dy1 121.08(13) . . ?
C15 N3 Dy1 120.07(13) . . ?
C21 N4 C20 108.67(16) . . ?
C21 N4 C27 109.67(17) . . ?
C20 N4 C27 108.80(16) . . ?
C21 N4 Dy1 109.88(12) . . ?
C20 N4 Dy1 107.92(12) . . ?
C27 N4 Dy1 111.82(12) . . ?
C22 N5 C26 118.42(19) . . ?
C22 N5 Dy1 119.37(14) . . ?
C26 N5 Dy1 120.89(16) . . ?
O5 N6 O3 122.0(2) . . ?
O5 N6 O4 121.5(2) . . ?
O3 N6 O4 116.49(17) . . ?
O1 C1 C2 121.6(2) . . ?
O1 C1 C6 120.2(2) . . ?
C2 C1 C6 118.2(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 121.7(2) . . ?
C1 C6 C7 118.38(19) . . ?
C6 C7 N2 114.54(18) . . ?
C6 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
N2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C9 113.30(17) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 121.9(2) . . ?
N1 C9 C8 117.10(19) . . ?
C10 C9 C8 120.8(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 124.1(2) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N2 C14 C15 115.13(17) . . ?
N2 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 C16 121.6(2) . . ?
N3 C15 C14 117.00(19) . . ?
C16 C15 C14 120.7(2) . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N3 C19 C18 122.4(2) . . ?
N3 C19 C20 116.08(17) . . ?
C18 C19 C20 121.5(2) . . ?
N4 C20 C19 111.48(17) . . ?
N4 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N4 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 110.76(17) . . ?
N4 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N5 C22 C23 121.9(2) . . ?
N5 C22 C21 116.39(18) . . ?
C23 C22 C21 121.7(2) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N5 C26 C25 122.7(3) . . ?
N5 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N4 C27 C28 113.05(16) . . ?
N4 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N4 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C33 120.1(2) . . ?
C29 C28 C27 121.4(2) . . ?
C33 C28 C27 118.50(18) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
O2 C33 C32 121.1(2) . . ?
O2 C33 C28 120.59(18) . . ?
C32 C33 C28 118.3(2) . . ?
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 O1 2.1877(15) . ?
Dy1 O2 2.2235(14) . ?
Dy1 O4 2.4980(14) . ?
Dy1 N3 2.5505(16) . ?
Dy1 O3 2.5831(14) . ?
Dy1 N5 2.6456(17) . ?
Dy1 N2 2.6516(17) . ?
Dy1 N4 2.6787(17) . ?
Dy1 N1 2.7119(18) . ?
O1 C1 1.316(3) . ?
O2 C33 1.324(3) . ?
O3 N6 1.256(2) . ?
O4 N6 1.267(2) . ?
O5 N6 1.219(3) . ?
N1 C13 1.339(3) . ?
N1 C9 1.346(3) . ?
N2 C14 1.477(3) . ?
N2 C8 1.478(3) . ?
N2 C7 1.496(3) . ?
N3 C19 1.342(3) . ?
N3 C15 1.344(3) . ?
N4 C21 1.473(3) . ?
N4 C20 1.480(3) . ?
N4 C27 1.494(3) . ?
N5 C22 1.342(3) . ?
N5 C26 1.345(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.490(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.491(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.392(3) . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.488(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.392(3) . ?
C16 C17 1.367(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.500(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.499(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.390(3) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.499(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.393(3) . ?
C28 C33 1.406(3) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(3) . ?
C32 H32 0.9300 . ?
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 O3 N6 O5 -169.3(2) . . . . ?
Dy1 O3 N6 O4 10.45(19) . . . . ?
Dy1 O4 N6 O5 168.9(2) . . . . ?
Dy1 O4 N6 O3 -10.89(19) . . . . ?
Dy1 O1 C1 C2 126.4(2) . . . . ?
Dy1 O1 C1 C6 -53.4(3) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
O1 C1 C6 C5 -179.8(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C7 -2.7(3) . . . . ?
C2 C1 C6 C7 177.4(2) . . . . ?
C5 C6 C7 N2 -120.6(2) . . . . ?
C1 C6 C7 N2 62.4(3) . . . . ?
C14 N2 C7 C6 59.2(2) . . . . ?
C8 N2 C7 C6 176.13(18) . . . . ?
Dy1 N2 C7 C6 -64.6(2) . . . . ?
C14 N2 C8 C9 -172.76(18) . . . . ?
C7 N2 C8 C9 69.2(2) . . . . ?
Dy1 N2 C8 C9 -51.9(2) . . . . ?
C13 N1 C9 C10 -0.8(3) . . . . ?
Dy1 N1 C9 C10 -178.97(17) . . . . ?
C13 N1 C9 C8 174.9(2) . . . . ?
Dy1 N1 C9 C8 -3.3(2) . . . . ?
N2 C8 C9 N1 38.1(3) . . . . ?
N2 C8 C9 C10 -146.2(2) . . . . ?
N1 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C11 -174.6(2) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C9 N1 C13 C12 0.1(3) . . . . ?
Dy1 N1 C13 C12 178.08(18) . . . . ?
C11 C12 C13 N1 0.5(4) . . . . ?
C8 N2 C14 C15 151.0(2) . . . . ?
C7 N2 C14 C15 -92.0(2) . . . . ?
Dy1 N2 C14 C15 31.9(2) . . . . ?
C19 N3 C15 C16 5.4(3) . . . . ?
Dy1 N3 C15 C16 -167.73(17) . . . . ?
C19 N3 C15 C14 -164.75(19) . . . . ?
Dy1 N3 C15 C14 22.1(2) . . . . ?
N2 C14 C15 N3 -37.1(3) . . . . ?
N2 C14 C15 C16 152.7(2) . . . . ?
N3 C15 C16 C17 -4.5(4) . . . . ?
C14 C15 C16 C17 165.3(2) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 3.1(4) . . . . ?
C15 N3 C19 C18 -2.1(3) . . . . ?
Dy1 N3 C19 C18 170.98(17) . . . . ?
C15 N3 C19 C20 176.70(19) . . . . ?
Dy1 N3 C19 C20 -10.2(2) . . . . ?
C17 C18 C19 N3 -2.1(4) . . . . ?
C17 C18 C19 C20 179.1(2) . . . . ?
C21 N4 C20 C19 167.27(18) . . . . ?
C27 N4 C20 C19 -73.4(2) . . . . ?
Dy1 N4 C20 C19 48.2(2) . . . . ?
N3 C19 C20 N4 -27.8(3) . . . . ?
C18 C19 C20 N4 151.0(2) . . . . ?
C20 N4 C21 C22 -67.7(2) . . . . ?
C27 N4 C21 C22 173.43(17) . . . . ?
Dy1 N4 C21 C22 50.13(19) . . . . ?
C26 N5 C22 C23 -1.0(3) . . . . ?
Dy1 N5 C22 C23 166.05(17) . . . . ?
C26 N5 C22 C21 179.3(2) . . . . ?
Dy1 N5 C22 C21 -13.7(2) . . . . ?
N4 C21 C22 N5 -25.4(3) . . . . ?
N4 C21 C22 C23 154.9(2) . . . . ?
N5 C22 C23 C24 0.0(4) . . . . ?
C21 C22 C23 C24 179.7(2) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C22 N5 C26 C25 1.3(3) . . . . ?
Dy1 N5 C26 C25 -165.54(19) . . . . ?
C24 C25 C26 N5 -0.6(4) . . . . ?
C21 N4 C27 C28 -68.2(2) . . . . ?
C20 N4 C27 C28 173.08(17) . . . . ?
Dy1 N4 C27 C28 54.0(2) . . . . ?
N4 C27 C28 C29 113.6(2) . . . . ?
N4 C27 C28 C33 -67.1(2) . . . . ?
C33 C28 C29 C30 -0.6(3) . . . . ?
C27 C28 C29 C30 178.7(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
Dy1 O2 C33 C32 -110.55(18) . . . . ?
Dy1 O2 C33 C28 69.2(2) . . . . ?
C31 C32 C33 O2 179.91(19) . . . . ?
C31 C32 C33 C28 0.1(3) . . . . ?
C29 C28 C33 O2 -179.16(19) . . . . ?
C27 C28 C33 O2 1.5(3) . . . . ?
C29 C28 C33 C32 0.6(3) . . . . ?
C27 C28 C33 C32 -178.70(18) . . . . ?
