#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:16:18 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242331.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_7242331
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            'C35 H39 Cl Dy N5 O8'
_chemical_formula_weight         855.66
_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   mixed
_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                93.014(4)
_cell_angle_beta                 101.308(4)
_cell_angle_gamma                101.102(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9399(15)
_cell_length_b                   12.4842(14)
_cell_length_c                   13.9049(16)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.80
_cell_volume                     1985.6(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0902
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.800
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0471
_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)+(0.0516P)²+3.5515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6004
_reflns_number_total             7767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00115a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242331--7242333.cif.'
_cod_database_code               7242331
_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   0.690
_shelx_estimated_absorpt_t_max   0.781
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 0.34173(2) 0.36054(2) 0.10433(2) 0.03129(10) Uani 1 1 d . . . . .
O1 O 0.5215(3) 0.4701(3) 0.1460(3) 0.0375(9) Uani 1 1 d . U . . .
O2 O 0.1745(4) 0.2896(3) 0.1433(3) 0.0461(10) Uani 1 1 d . U . . .
O3 O 0.4038(4) 0.3583(3) -0.0508(3) 0.0447(10) Uani 1 1 d . . . . .
H3A H 0.422900 0.296391 -0.063628 0.067 Uiso 1 1 d R U . . .
H3B H 0.463841 0.410736 -0.048062 0.067 Uiso 1 1 d R U . . .
N1 N 0.2536(5) 0.1750(4) 0.0057(4) 0.0466(11) Uani 1 1 d . U . . .
N2 N 0.4650(4) 0.2166(4) 0.1436(3) 0.0391(10) Uani 1 1 d . U . . .
N3 N 0.3966(4) 0.3408(4) 0.2829(3) 0.0345(9) Uani 1 1 d . U . . .
N4 N 0.2948(4) 0.5148(4) 0.2157(3) 0.0376(9) Uani 1 1 d . U . . .
N5 N 0.2550(4) 0.5042(4) 0.0117(4) 0.0451(11) Uani 1 1 d . U . . .
C1 C 0.6072(5) 0.4633(5) 0.2219(4) 0.0366(11) Uani 1 1 d . U . . .
C2 C 0.6666(5) 0.5544(5) 0.2855(4) 0.0447(12) Uani 1 1 d . U . . .
H2 H 0.647910 0.622396 0.275151 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7538(6) 0.5447(6) 0.3647(5) 0.0527(14) Uani 1 1 d . U . . .
H3 H 0.793248 0.606658 0.406654 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7826(6) 0.4464(6) 0.3822(5) 0.0571(14) Uani 1 1 d . U . . .
H4 H 0.839968 0.440747 0.436543 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7263(6) 0.3553(6) 0.3189(5) 0.0514(13) Uani 1 1 d . U . . .
H5 H 0.746344 0.288066 0.330795 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6402(5) 0.3615(5) 0.2377(4) 0.0422(11) Uani 1 1 d . U . . .
C7 C 0.5923(5) 0.2661(5) 0.1610(5) 0.0431(12) Uani 1 1 d . U . . .
H7A H 0.609408 0.289269 0.098963 0.052 Uiso 1 1 calc R U . . .
H7B H 0.634920 0.208774 0.178772 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4407(6) 0.1291(5) 0.0605(4) 0.0443(12) Uani 1 1 d . U . . .
H8A H 0.484163 0.155150 0.011253 0.053 Uiso 1 1 calc R U . . .
H8B H 0.467970 0.065304 0.084850 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3143(6) 0.0965(5) 0.0134(5) 0.0491(12) Uani 1 1 d . U . . .
C10 C 0.2659(7) -0.0096(6) -0.0263(6) 0.0738(17) Uani 1 1 d . U . . .
H10 H 0.309100 -0.064223 -0.017809 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1536(8) -0.0331(7) -0.0781(7) 0.089(2) Uani 1 1 d . U . . .
H11 H 0.120288 -0.103491 -0.107901 0.107 Uiso 1 1 calc R U . . .
C12 C 0.0901(8) 0.0473(6) -0.0860(7) 0.0836(19) Uani 1 1 d . U . . .
H12 H 0.012729 0.032584 -0.120100 0.100 Uiso 1 1 calc R U . . .
C13 C 0.1438(7) 0.1504(6) -0.0423(6) 0.0633(16) Uani 1 1 d . U . . .
H13 H 0.100855 0.205363 -0.046709 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4322(6) 0.1651(5) 0.2307(4) 0.0441(12) Uani 1 1 d . U . . .
H14A H 0.490544 0.124141 0.257482 0.053 Uiso 1 1 calc R U . . .
H14B H 0.358306 0.113391 0.209466 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4213(5) 0.2453(5) 0.3108(4) 0.0404(11) Uani 1 1 d . U . . .
C16 C 0.4312(6) 0.2220(6) 0.4074(5) 0.0504(13) Uani 1 1 d . U . . .
H16 H 0.449611 0.155978 0.426115 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4139(6) 0.2968(6) 0.4756(5) 0.0551(14) Uani 1 1 d . U . . .
H17 H 0.418307 0.281291 0.540773 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3901(6) 0.3937(6) 0.4474(4) 0.0492(13) Uani 1 1 d . U . . .
H18 H 0.378404 0.445335 0.493079 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3835(5) 0.4150(5) 0.3503(4) 0.0387(11) Uani 1 1 d . U . . .
C20 C 0.3689(5) 0.5249(5) 0.3150(4) 0.0403(12) Uani 1 1 d . U . . .
H20A H 0.334558 0.562651 0.360801 0.048 Uiso 1 1 calc R U . . .
H20B H 0.445157 0.569007 0.314688 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3230(5) 0.6159(5) 0.1677(5) 0.0433(12) Uani 1 1 d . U . . .
H21A H 0.406060 0.634035 0.169178 0.052 Uiso 1 1 calc R U . . .
H21B H 0.302528 0.676219 0.202599 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2556(5) 0.5991(5) 0.0624(5) 0.0464(12) Uani 1 1 d . U . . .
C23 C 0.1937(6) 0.6741(6) 0.0178(6) 0.0578(14) Uani 1 1 d . U . . .
H23 H 0.192612 0.739227 0.052899 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1350(6) 0.6506(6) -0.0781(6) 0.0642(16) Uani 1 1 d . U . . .
H24 H 0.094705 0.700615 -0.108740 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1350(6) 0.5557(6) -0.1285(5) 0.0580(15) Uani 1 1 d . U . . .
H25 H 0.094359 0.538813 -0.193505 0.070 Uiso 1 1 calc R U . . .
C26 C 0.1966(6) 0.4841(6) -0.0815(5) 0.0521(14) Uani 1 1 d . U . . .
H26 H 0.197502 0.418723 -0.116345 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1690(5) 0.4961(5) 0.2217(5) 0.0432(12) Uani 1 1 d . U . . .
H27A H 0.122126 0.491120 0.155609 0.052 Uiso 1 1 calc R U . . .
H27B H 0.156410 0.559260 0.258614 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1273(5) 0.3954(5) 0.2689(4) 0.0429(11) Uani 1 1 d . U . . .
C29 C 0.0814(5) 0.4001(6) 0.3527(5) 0.0506(13) Uani 1 1 d . U . . .
H29 H 0.078315 0.467735 0.382205 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0405(6) 0.3064(6) 0.3924(5) 0.0596(15) Uani 1 1 d . U . . .
H30 H 0.009583 0.310385 0.448607 0.072 Uiso 1 1 calc R U . . .
C31 C 0.0450(6) 0.2074(7) 0.3496(5) 0.0628(15) Uani 1 1 d . U . . .
H31 H 0.017000 0.143710 0.376835 0.075 Uiso 1 1 calc R U . . .
C32 C 0.0910(6) 0.2001(6) 0.2656(5) 0.0546(14) Uani 1 1 d . U . . .
H32 H 0.094607 0.131938 0.237484 0.066 Uiso 1 1 calc R U . . .
C33 C 0.1316(5) 0.2945(5) 0.2236(4) 0.0430(12) Uani 1 1 d . U . . .
Cl1 Cl 0.5635(2) 0.87806(15) 0.23501(15) 0.0749(6) Uani 1 1 d . U . . .
O4 O 0.5296(8) 0.8311(7) 0.3160(5) 0.137(3) Uani 1 1 d . U . . .
O5 O 0.6257(7) 0.9859(5) 0.2564(6) 0.123(2) Uani 1 1 d . U . . .
O6 O 0.4623(7) 0.8717(5) 0.1574(5) 0.105(2) Uani 1 1 d . U . . .
O7 O 0.6351(7) 0.8138(5) 0.2005(5) 0.115(2) Uani 1 1 d . U . . .
O8A O 0.1981(18) -0.2265(15) 0.4110(13) 0.198(5) Uani 0.618(9) 1 d D U P A 1
H8A1 H 0.163874 -0.260347 0.357919 0.297 Uiso 0.618(9) 1 d R U P A 1
C35A C 0.168(3) -0.1254(19) 0.3865(19) 0.190(5) Uani 0.618(9) 1 d D U P A 1
H35A H 0.201729 -0.069803 0.441283 0.228 Uiso 0.618(9) 1 calc R U P A 1
H35B H 0.084150 -0.133257 0.372861 0.228 Uiso 0.618(9) 1 calc R U P A 1
C34A C 0.215(2) -0.0913(18) 0.2967(17) 0.177(6) Uani 0.618(9) 1 d D U P A 1
H34A H 0.291327 -0.106792 0.301842 0.266 Uiso 0.618(9) 1 calc R U P A 1
H34B H 0.218926 -0.014177 0.292683 0.266 Uiso 0.618(9) 1 calc R U P A 1
H34C H 0.163617 -0.131326 0.238638 0.266 Uiso 0.618(9) 1 calc R U P A 1
O8B O 0.049(3) -0.233(2) 0.318(2) 0.202(6) Uani 0.382(9) 1 d D U P A 2
H8B1 H 0.045152 -0.239362 0.257859 0.302 Uiso 0.382(9) 1 d R U P A 2
C35B C 0.027(3) -0.131(3) 0.354(3) 0.195(6) Uani 0.382(9) 1 d D U P A 2
H35C H -0.045574 -0.143821 0.377766 0.234 Uiso 0.382(9) 1 calc R U P A 2
H35D H 0.020364 -0.081971 0.302593 0.234 Uiso 0.382(9) 1 calc R U P A 2
C34B C 0.130(4) -0.081(3) 0.439(3) 0.190(7) Uani 0.382(9) 1 d D U P A 2
H34D H 0.132597 -0.004444 0.451999 0.285 Uiso 0.382(9) 1 calc R U P A 2
H34E H 0.201864 -0.090679 0.421342 0.285 Uiso 0.382(9) 1 calc R U P A 2
H34F H 0.121590 -0.117393 0.497337 0.285 Uiso 0.382(9) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 '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
O2 Dy1 O1 149.74(15) . . ?
O2 Dy1 O3 131.55(15) . . ?
O1 Dy1 O3 78.40(14) . . ?
O2 Dy1 N3 76.28(15) . . ?
O1 Dy1 N3 78.18(14) . . ?
O3 Dy1 N3 145.48(15) . . ?
O2 Dy1 N5 92.16(16) . . ?
O1 Dy1 N5 92.88(15) . . ?
O3 Dy1 N5 74.34(15) . . ?
N3 Dy1 N5 131.80(16) . . ?
O2 Dy1 N2 103.99(16) . . ?
O1 Dy1 N2 80.09(14) . . ?
O3 Dy1 N2 84.69(14) . . ?
N3 Dy1 N2 66.55(15) . . ?
N5 Dy1 N2 158.86(16) . . ?
O2 Dy1 N1 70.10(16) . . ?
O1 Dy1 N1 135.56(16) . . ?
O3 Dy1 N1 70.48(15) . . ?
N3 Dy1 N1 111.40(16) . . ?
N5 Dy1 N1 107.79(17) . . ?
N2 Dy1 N1 66.42(16) . . ?
O2 Dy1 N4 74.10(15) . . ?
O1 Dy1 N4 81.06(14) . . ?
O3 Dy1 N4 133.20(14) . . ?
N3 Dy1 N4 66.63(15) . . ?
N5 Dy1 N4 65.21(16) . . ?
N2 Dy1 N4 132.08(15) . . ?
N1 Dy1 N4 143.26(16) . . ?
C1 O1 Dy1 127.1(3) . . ?
C33 O2 Dy1 134.8(4) . . ?
Dy1 O3 H3A 110.2 . . ?
Dy1 O3 H3B 109.9 . . ?
H3A O3 H3B 108.7 . . ?
C13 N1 C9 118.6(6) . . ?
C13 N1 Dy1 121.6(4) . . ?
C9 N1 Dy1 119.1(4) . . ?
C14 N2 C8 108.2(5) . . ?
C14 N2 C7 112.2(5) . . ?
C8 N2 C7 106.4(4) . . ?
C14 N2 Dy1 107.1(3) . . ?
C8 N2 Dy1 111.6(3) . . ?
C7 N2 Dy1 111.3(3) . . ?
C19 N3 C15 119.3(5) . . ?
C19 N3 Dy1 121.3(4) . . ?
C15 N3 Dy1 118.4(4) . . ?
C20 N4 C21 110.3(5) . . ?
C20 N4 C27 110.2(5) . . ?
C21 N4 C27 108.3(4) . . ?
C20 N4 Dy1 109.8(3) . . ?
C21 N4 Dy1 105.2(3) . . ?
C27 N4 Dy1 113.0(3) . . ?
C26 N5 C22 119.1(5) . . ?
C26 N5 Dy1 122.3(4) . . ?
C22 N5 Dy1 118.1(4) . . ?
O1 C1 C2 121.5(5) . . ?
O1 C1 C6 120.0(5) . . ?
C2 C1 C6 118.5(5) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 120.8(6) . . ?
C1 C6 C7 119.8(5) . . ?
N2 C7 C6 118.0(5) . . ?
N2 C7 H7A 107.8 . . ?
C6 C7 H7A 107.8 . . ?
N2 C7 H7B 107.8 . . ?
C6 C7 H7B 107.8 . . ?
H7A C7 H7B 107.2 . . ?
C9 C8 N2 112.7(5) . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 121.9(7) . . ?
N1 C9 C8 117.1(5) . . ?
C10 C9 C8 120.8(6) . . ?
C11 C10 C9 118.8(8) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 118.0(8) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N1 C13 C12 122.9(7) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N2 C14 C15 114.0(5) . . ?
N2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
N3 C15 C16 121.0(6) . . ?
N3 C15 C14 116.3(5) . . ?
C16 C15 C14 122.6(5) . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.3(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N3 C19 C18 121.4(6) . . ?
N3 C19 C20 116.0(5) . . ?
C18 C19 C20 122.5(5) . . ?
N4 C20 C19 112.5(5) . . ?
N4 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N4 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N4 C21 C22 109.2(5) . . ?
N4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
N5 C22 C23 120.0(6) . . ?
N5 C22 C21 116.1(5) . . ?
C23 C22 C21 123.9(6) . . ?
C24 C23 C22 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N5 C26 C25 122.9(7) . . ?
N5 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N4 C27 C28 114.5(5) . . ?
N4 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N4 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C33 120.2(6) . . ?
C29 C28 C27 122.0(6) . . ?
C33 C28 C27 117.7(5) . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O2 C33 C32 121.3(6) . . ?
O2 C33 C28 120.4(5) . . ?
C32 C33 C28 118.3(6) . . ?
O4 Cl1 O5 113.7(5) . . ?
O4 Cl1 O7 107.1(5) . . ?
O5 Cl1 O7 108.7(5) . . ?
O4 Cl1 O6 109.5(5) . . ?
O5 Cl1 O6 110.3(4) . . ?
O7 Cl1 O6 107.4(4) . . ?
C35A O8A H8A1 95.1 . . ?
O8A C35A C34A 109.1(10) . . ?
O8A C35A H35A 109.9 . . ?
C34A C35A H35A 109.9 . . ?
O8A C35A H35B 109.9 . . ?
C34A C35A H35B 109.9 . . ?
H35A C35A H35B 108.3 . . ?
C35A C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C35A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C35B O8B H8B1 114.3 . . ?
O8B C35B C34B 106.7(10) . . ?
O8B C35B H35C 110.4 . . ?
C34B C35B H35C 110.4 . . ?
O8B C35B H35D 110.4 . . ?
C34B C35B H35D 110.4 . . ?
H35C C35B H35D 108.6 . . ?
C35B C34B H34D 109.5 . . ?
C35B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C35B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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 O2 2.204(4) . ?
Dy1 O1 2.261(4) . ?
Dy1 O3 2.415(4) . ?
Dy1 N3 2.479(4) . ?
Dy1 N5 2.527(5) . ?
Dy1 N2 2.550(5) . ?
Dy1 N1 2.553(5) . ?
Dy1 N4 2.620(5) . ?
O1 C1 1.336(6) . ?
O2 C33 1.319(7) . ?
O3 H3A 0.8657 . ?
O3 H3B 0.8661 . ?
N1 C13 1.318(8) . ?
N1 C9 1.324(8) . ?
N2 C14 1.485(7) . ?
N2 C8 1.492(7) . ?
N2 C7 1.493(7) . ?
N3 C19 1.335(7) . ?
N3 C15 1.340(7) . ?
N4 C20 1.472(7) . ?
N4 C21 1.472(7) . ?
N4 C27 1.494(7) . ?
N5 C26 1.332(8) . ?
N5 C22 1.344(8) . ?
C1 C2 1.385(8) . ?
C1 C6 1.416(8) . ?
C2 C3 1.387(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.490(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.377(9) . ?
C10 C11 1.360(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.500(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.376(8) . ?
C16 C17 1.369(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.511(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.508(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.399(9) . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.495(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.384(9) . ?
C28 C33 1.393(9) . ?
C29 C30 1.366(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(9) . ?
C32 H32 0.9300 . ?
Cl1 O4 1.390(7) . ?
Cl1 O5 1.393(7) . ?
Cl1 O7 1.410(7) . ?
Cl1 O6 1.440(7) . ?
O8A C35A 1.416(10) . ?
O8A H8A1 0.8200 . ?
C35A C34A 1.511(10) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
O8B C35B 1.438(10) . ?
O8B H8B1 0.8200 . ?
C35B C34B 1.540(10) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 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 O1 C1 C2 -130.9(5) . . . . ?
Dy1 O1 C1 C6 50.0(7) . . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
C6 C1 C2 C3 -2.0(9) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C1 -2.1(10) . . . . ?
C4 C5 C6 C7 170.6(6) . . . . ?
O1 C1 C6 C5 -177.6(5) . . . . ?
C2 C1 C6 C5 3.3(8) . . . . ?
O1 C1 C6 C7 9.6(8) . . . . ?
C2 C1 C6 C7 -169.6(5) . . . . ?
C14 N2 C7 C6 -65.2(7) . . . . ?
C8 N2 C7 C6 176.6(5) . . . . ?
Dy1 N2 C7 C6 54.8(6) . . . . ?
C5 C6 C7 N2 119.4(6) . . . . ?
C1 C6 C7 N2 -67.9(7) . . . . ?
C14 N2 C8 C9 77.4(6) . . . . ?
C7 N2 C8 C9 -161.8(5) . . . . ?
Dy1 N2 C8 C9 -40.1(6) . . . . ?
C13 N1 C9 C10 -0.6(11) . . . . ?
Dy1 N1 C9 C10 170.5(6) . . . . ?
C13 N1 C9 C8 174.9(6) . . . . ?
Dy1 N1 C9 C8 -14.1(8) . . . . ?
N2 C8 C9 N1 36.8(8) . . . . ?
N2 C8 C9 C10 -147.7(7) . . . . ?
N1 C9 C10 C11 2.5(13) . . . . ?
C8 C9 C10 C11 -172.8(8) . . . . ?
C9 C10 C11 C12 -2.8(15) . . . . ?
C10 C11 C12 C13 1.2(15) . . . . ?
C9 N1 C13 C12 -1.1(12) . . . . ?
Dy1 N1 C13 C12 -172.0(6) . . . . ?
C11 C12 C13 N1 0.8(14) . . . . ?
C8 N2 C14 C15 -164.5(5) . . . . ?
C7 N2 C14 C15 78.4(6) . . . . ?
Dy1 N2 C14 C15 -44.0(6) . . . . ?
C19 N3 C15 C16 1.1(8) . . . . ?
Dy1 N3 C15 C16 -168.0(5) . . . . ?
C19 N3 C15 C14 178.7(5) . . . . ?
Dy1 N3 C15 C14 9.6(7) . . . . ?
N2 C14 C15 N3 25.1(8) . . . . ?
N2 C14 C15 C16 -157.3(6) . . . . ?
N3 C15 C16 C17 1.0(10) . . . . ?
C14 C15 C16 C17 -176.4(6) . . . . ?
C15 C16 C17 C18 -1.7(10) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C15 N3 C19 C18 -2.7(8) . . . . ?
Dy1 N3 C19 C18 166.1(4) . . . . ?
C15 N3 C19 C20 173.6(5) . . . . ?
Dy1 N3 C19 C20 -17.6(6) . . . . ?
C17 C18 C19 N3 2.0(9) . . . . ?
C17 C18 C19 C20 -174.0(6) . . . . ?
C21 N4 C20 C19 -155.2(5) . . . . ?
C27 N4 C20 C19 85.3(6) . . . . ?
Dy1 N4 C20 C19 -39.8(5) . . . . ?
N3 C19 C20 N4 39.7(7) . . . . ?
C18 C19 C20 N4 -144.1(6) . . . . ?
C20 N4 C21 C22 173.8(5) . . . . ?
C27 N4 C21 C22 -65.5(6) . . . . ?
Dy1 N4 C21 C22 55.6(5) . . . . ?
C26 N5 C22 C23 1.1(9) . . . . ?
Dy1 N5 C22 C23 -170.7(5) . . . . ?
C26 N5 C22 C21 179.7(5) . . . . ?
Dy1 N5 C22 C21 8.0(7) . . . . ?
N4 C21 C22 N5 -45.2(7) . . . . ?
N4 C21 C22 C23 133.4(6) . . . . ?
N5 C22 C23 C24 -1.2(10) . . . . ?
C21 C22 C23 C24 -179.7(6) . . . . ?
C22 C23 C24 C25 1.1(11) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C22 N5 C26 C25 -0.8(9) . . . . ?
Dy1 N5 C26 C25 170.5(5) . . . . ?
C24 C25 C26 N5 0.7(10) . . . . ?
C20 N4 C27 C28 -59.4(6) . . . . ?
C21 N4 C27 C28 179.9(5) . . . . ?
Dy1 N4 C27 C28 63.8(6) . . . . ?
N4 C27 C28 C29 120.6(6) . . . . ?
N4 C27 C28 C33 -62.0(7) . . . . ?
C33 C28 C29 C30 0.5(9) . . . . ?
C27 C28 C29 C30 177.9(6) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
C29 C30 C31 C32 0.1(11) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
Dy1 O2 C33 C32 -123.1(6) . . . . ?
Dy1 O2 C33 C28 56.2(8) . . . . ?
C31 C32 C33 O2 -179.3(6) . . . . ?
C31 C32 C33 C28 1.4(10) . . . . ?
C29 C28 C33 O2 179.4(5) . . . . ?
C27 C28 C33 O2 1.9(8) . . . . ?
C29 C28 C33 C32 -1.2(9) . . . . ?
C27 C28 C33 C32 -178.8(6) . . . . ?
