#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:41:13 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704858.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_7704858
loop_
_publ_author_name
'Shukla, Pragya'
'Ansari, Kamal Uddin'
'Gao, Chen'
'Vaidya, Shefali'
'Tripathi, Shalini'
'Kumar, Pardeep'
'Butcher, Ray J.'
'Overgaard, Jacob'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Influence of anion induced geometry change in Zn(ii) on the magnetization
 relaxation dynamics of Dy(iii) in Zn-Dy-Zn complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10580
_journal_page_last               10593
_journal_paper_doi               10.1039/d0dt00949k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C38 H40 Dy N2 O14 Zn2, 0.916(N O3), 0.084(Br)'
_chemical_formula_sum            'C38 H40 Br0.08 Dy N2.92 O16.75 Zn2'
_chemical_formula_weight         1105.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7095(4)
_cell_length_b                   27.2107(9)
_cell_length_c                   20.1686(5)
_cell_measurement_reflns_used    13201
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1100
_cell_measurement_theta_min      2.1400
_cell_volume                     8500.5(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24797
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.027
_diffrn_reflns_theta_min         2.137
_diffrn_source                   MicroMax003_Mo
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysalisPro (Rigaku OD 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4411
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.170
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11590
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²+20.3198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9384
_reflns_number_total             11590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00949k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7704858--7704861.cif.

 Adding full bibliography for 7704858--7704861.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7704858
_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Dy1 Dy 0.32588(2) 0.43853(2) 0.20077(2) 0.01667(8) Uani 1 1 d . . . . .
Zn1 Zn 0.29184(3) 0.57027(2) 0.18969(2) 0.01927(12) Uani 1 1 d . . . . .
Zn2 Zn 0.34279(3) 0.30546(2) 0.20554(2) 0.01998(12) Uani 1 1 d . . . . .
O11 O 0.36065(18) 0.51730(12) 0.24523(14) 0.0203(6) Uani 1 1 d . . . . .
O12 O 0.46058(19) 0.44562(13) 0.29067(15) 0.0229(7) Uani 1 1 d . . . . .
O13 O 0.2659(2) 0.65406(14) 0.15383(16) 0.0308(8) Uani 1 1 d . . . . .
O31 O 0.32690(19) 0.36522(12) 0.26198(13) 0.0198(6) Uani 1 1 d . . . . .
O32 O 0.2741(2) 0.44418(12) 0.31263(15) 0.0220(7) Uani 1 1 d . . . . .
O33 O 0.3402(2) 0.22479(14) 0.16993(17) 0.0304(8) Uani 1 1 d . . . . .
O51 O 0.19185(19) 0.47238(14) 0.18317(17) 0.0285(7) Uani 1 1 d . . . . .
O52 O 0.1691(2) 0.55222(13) 0.16548(17) 0.0262(7) Uani 1 1 d . . . . .
O61 O 0.3351(2) 0.48596(13) 0.10698(15) 0.0263(7) Uani 1 1 d . . . . .
O62 O 0.3396(2) 0.56753(12) 0.10632(16) 0.0253(7) Uani 1 1 d . . . . .
O71 O 0.2523(2) 0.38617(14) 0.12291(16) 0.0300(8) Uani 1 1 d . . . . .
O72 O 0.2340(2) 0.30635(13) 0.13916(16) 0.0276(7) Uani 1 1 d . . . . .
O81 O 0.4354(2) 0.39917(13) 0.16194(16) 0.0258(7) Uani 1 1 d . . . . .
O82 O 0.4306(2) 0.31823(13) 0.14859(16) 0.0258(7) Uani 1 1 d . . . . .
N11 N 0.2954(2) 0.61333(15) 0.27155(18) 0.0214(7) Uani 1 1 d . . . . .
N31 N 0.3920(2) 0.26497(15) 0.28847(18) 0.0231(8) Uani 1 1 d . . . . .
C11 C 0.4081(3) 0.52456(17) 0.30620(19) 0.0180(8) Uani 1 1 d . . . . .
C12 C 0.4656(3) 0.48585(17) 0.3323(2) 0.0191(8) Uani 1 1 d . . . . .
C13 C 0.5197(3) 0.49077(19) 0.3929(2) 0.0255(10) Uani 1 1 d . . . . .
H13A H 0.558848 0.465130 0.408908 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5173(3) 0.5332(2) 0.4307(2) 0.0301(11) Uani 1 1 d . . . . .
H14A H 0.555305 0.536679 0.472329 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4606(3) 0.5700(2) 0.4086(2) 0.0294(11) Uani 1 1 d . . . . .
H15A H 0.458519 0.598360 0.435722 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4047(3) 0.56671(18) 0.3459(2) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.3464(3) 0.60749(18) 0.3279(2) 0.0225(9) Uani 1 1 d . . . . .
H17A H 0.345716 0.632343 0.360920 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2379(3) 0.65442(19) 0.2633(2) 0.0244(9) Uani 1 1 d . . . . .
C19 C 0.1943(3) 0.6714(2) 0.3129(2) 0.0296(11) Uani 1 1 d . . . . .
H19A H 0.202695 0.656176 0.355890 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1376(3) 0.7113(2) 0.2994(3) 0.0351(12) Uani 1 1 d . . . . .
H20A H 0.107498 0.723110 0.333311 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1256(3) 0.7333(2) 0.2375(3) 0.0355(12) Uani 1 1 d . . . . .
H21A H 0.088268 0.760883 0.229210 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1676(3) 0.7157(2) 0.1864(3) 0.0342(12) Uani 1 1 d . . . . .
H22A H 0.158612 0.730854 0.143413 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2221(3) 0.67591(19) 0.1994(2) 0.0257(10) Uani 1 1 d . . . . .
C24 C 0.2604(4) 0.6760(2) 0.0892(2) 0.0377(13) Uani 1 1 d . . . . .
H24A H 0.283931 0.709353 0.093964 0.057 Uiso 1 1 calc R U . . .
H24B H 0.199833 0.677244 0.067286 0.057 Uiso 1 1 calc R U . . .
H24C H 0.293584 0.656332 0.061691 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5251(3) 0.4077(2) 0.3097(3) 0.0299(11) Uani 1 1 d . . . . .
H25A H 0.582718 0.421368 0.308958 0.045 Uiso 1 1 calc R U . . .
H25B H 0.514623 0.380334 0.277831 0.045 Uiso 1 1 calc R U . . .
H25C H 0.521639 0.395949 0.355053 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3332(3) 0.36577(17) 0.3289(2) 0.0194(8) Uani 1 1 d . . . . .
C32 C 0.3065(3) 0.40864(17) 0.3587(2) 0.0199(8) Uani 1 1 d . . . . .
C33 C 0.3144(3) 0.4139(2) 0.4274(2) 0.0271(10) Uani 1 1 d . . . . .
H33A H 0.295317 0.443057 0.446219 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3509(3) 0.37554(19) 0.4691(2) 0.0286(10) Uani 1 1 d . . . . .
H34A H 0.358094 0.379110 0.516532 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3758(3) 0.3336(2) 0.4422(2) 0.0287(10) Uani 1 1 d . . . . .
H35A H 0.399580 0.307841 0.471335 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3673(3) 0.32687(19) 0.3711(2) 0.0238(9) Uani 1 1 d . . . . .
C37 C 0.3934(3) 0.27991(18) 0.3496(2) 0.0244(9) Uani 1 1 d . . . . .
H37A H 0.414068 0.257058 0.384122 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4207(3) 0.21680(19) 0.2780(2) 0.0252(9) Uani 1 1 d . . . . .
C39 C 0.4767(3) 0.1900(2) 0.3259(3) 0.0350(12) Uani 1 1 d . . . . .
H39A H 0.500178 0.204854 0.367563 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4982(4) 0.1419(2) 0.3130(3) 0.0435(15) Uani 1 1 d . . . . .
H40A H 0.535015 0.123656 0.346278 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4662(5) 0.1207(2) 0.2521(4) 0.0525(18) Uani 1 1 d . . . . .
H41A H 0.479622 0.087442 0.243974 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4143(4) 0.1475(2) 0.2025(3) 0.0417(14) Uani 1 1 d . . . . .
H42A H 0.394055 0.133124 0.159866 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3921(3) 0.19561(19) 0.2155(3) 0.0293(11) Uani 1 1 d . . . . .
C44 C 0.3376(4) 0.2143(2) 0.1000(2) 0.0392(13) Uani 1 1 d . . . . .
H44A H 0.307730 0.183020 0.088830 0.059 Uiso 1 1 calc R U . . .
H44B H 0.396577 0.212112 0.090394 0.059 Uiso 1 1 calc R U . . .
H44C H 0.306557 0.240657 0.072919 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2256(3) 0.4835(2) 0.3374(2) 0.0314(11) Uani 1 1 d . . . . .
H45A H 0.174732 0.469738 0.353027 0.047 Uiso 1 1 calc R U . . .
H45B H 0.207036 0.507055 0.301139 0.047 Uiso 1 1 calc R U . . .
H45C H 0.262074 0.500191 0.374802 0.047 Uiso 1 1 calc R U . . .
C51 C 0.1437(2) 0.50822(18) 0.1668(2) 0.0211(9) Uani 1 1 d . . . . .
C52 C 0.0481(3) 0.4979(2) 0.1477(3) 0.0304(11) Uani 1 1 d . . . . .
H52A H 0.039728 0.466657 0.123242 0.046 Uiso 1 1 calc R U . . .
H52B H 0.020650 0.524443 0.118953 0.046 Uiso 1 1 calc R U . . .
H52C H 0.021982 0.495849 0.188457 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3463(2) 0.52565(18) 0.0792(2) 0.0201(9) Uani 1 1 d . . . . .
C62 C 0.3693(3) 0.5255(2) 0.0100(2) 0.0329(12) Uani 1 1 d . . . . .
H62A H 0.348953 0.494890 -0.013051 0.049 Uiso 1 1 calc R U . . .
H62B H 0.432155 0.527810 0.013267 0.049 Uiso 1 1 calc R U . . .
H62C H 0.341970 0.553556 -0.015549 0.049 Uiso 1 1 calc R U . . .
C71 C 0.2156(3) 0.3463(2) 0.1077(2) 0.0246(10) Uani 1 1 d . . . . .
C72 C 0.1463(3) 0.3452(3) 0.0453(3) 0.0439(15) Uani 1 1 d . . . . .
H72A H 0.164522 0.365608 0.010120 0.066 Uiso 1 1 calc R U . . .
H72B H 0.092130 0.358050 0.056400 0.066 Uiso 1 1 calc R U . . .
H72C H 0.137696 0.311328 0.029187 0.066 Uiso 1 1 calc R U . . .
C81 C 0.4576(2) 0.36027(18) 0.13585(19) 0.0183(8) Uani 1 1 d . . . . .
C82 C 0.5212(3) 0.36396(19) 0.0882(2) 0.0246(10) Uani 1 1 d . . . . .
H82A H 0.499878 0.387407 0.052395 0.037 Uiso 1 1 calc R U . . .
H82B H 0.528315 0.331617 0.068480 0.037 Uiso 1 1 calc R U . . .
H82C H 0.576931 0.375266 0.112668 0.037 Uiso 1 1 calc R U . . .
N1 N 0.2488(15) 0.5620(3) 0.5002(11) 0.0305(14) Uani 0.397(3) 1 d D U P A -1
O1 O 0.2141(7) 0.5853(5) 0.4475(7) 0.0290(19) Uani 0.397(3) 1 d D U P A -1
O2 O 0.2747(6) 0.5186(3) 0.5018(5) 0.0384(18) Uani 0.397(3) 1 d D U P A -1
O3 O 0.2602(8) 0.5858(5) 0.5560(7) 0.0286(19) Uani 0.397(3) 1 d D U P A -1
N1A N 0.0913(8) 0.7209(5) 0.4992(5) 0.0258(12) Uani 0.318(3) 1 d D U P B 2
O1A O 0.0301(6) 0.7504(4) 0.5032(5) 0.0260(13) Uani 0.318(3) 1 d D U P B 2
O2A O 0.1296(7) 0.7006(4) 0.5542(4) 0.0275(13) Uani 0.318(3) 1 d D U P B 2
O3A O 0.1001(7) 0.6999(4) 0.4482(4) 0.0331(14) Uani 0.318(3) 1 d D U P B 2
N1B N 0.0939(11) 0.7218(7) 0.5115(7) 0.0263(12) Uani 0.201(3) 1 d D U P C 3
O1B O 0.0552(9) 0.6961(6) 0.5544(6) 0.0265(14) Uani 0.201(3) 1 d D U P C 3
O2B O 0.0527(10) 0.7525(6) 0.4774(7) 0.0265(15) Uani 0.201(3) 1 d D U P C 3
O3B O 0.1744(8) 0.7231(6) 0.5347(7) 0.0277(15) Uani 0.201(3) 1 d D U P C 3
Br1 Br 0.250000 0.6661(2) 0.500000 0.0487(18) Uani 0.169(3) 2 d S T P D 4
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'
Br Br -0.2901 2.4595 '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
O51 Dy1 O81 150.72(12) . . ?
O51 Dy1 O71 78.24(13) . . ?
O81 Dy1 O71 78.15(12) . . ?
O51 Dy1 O61 80.14(12) . . ?
O81 Dy1 O61 80.05(12) . . ?
O71 Dy1 O61 83.07(12) . . ?
O51 Dy1 O31 110.61(11) . . ?
O81 Dy1 O31 80.88(11) . . ?
O71 Dy1 O31 77.86(11) . . ?
O61 Dy1 O31 155.36(11) . . ?
O51 Dy1 O11 80.81(11) . . ?
O81 Dy1 O11 114.80(11) . . ?
O71 Dy1 O11 152.68(11) . . ?
O61 Dy1 O11 76.19(11) . . ?
O31 Dy1 O11 126.43(10) . . ?
O51 Dy1 O32 71.75(11) . . ?
O81 Dy1 O32 135.30(11) . . ?
O71 Dy1 O32 116.75(12) . . ?
O61 Dy1 O32 140.26(11) . . ?
O31 Dy1 O32 63.68(10) . . ?
O11 Dy1 O32 72.13(10) . . ?
O51 Dy1 O12 135.81(11) . . ?
O81 Dy1 O12 72.25(11) . . ?
O71 Dy1 O12 143.01(12) . . ?
O61 Dy1 O12 112.40(11) . . ?
O31 Dy1 O12 76.02(10) . . ?
O11 Dy1 O12 63.15(10) . . ?
O32 Dy1 O12 73.35(10) . . ?
O62 Zn1 O52 106.12(14) . . ?
O62 Zn1 N11 139.84(15) . . ?
O52 Zn1 N11 103.89(14) . . ?
O62 Zn1 O11 101.69(13) . . ?
O52 Zn1 O11 111.70(13) . . ?
N11 Zn1 O11 91.22(14) . . ?
O62 Zn1 O13 81.24(13) . . ?
O52 Zn1 O13 92.98(13) . . ?
N11 Zn1 O13 71.09(14) . . ?
O11 Zn1 O13 152.78(13) . . ?
O82 Zn2 O72 102.27(13) . . ?
O82 Zn2 O31 110.53(13) . . ?
O72 Zn2 O31 101.31(13) . . ?
O82 Zn2 N31 111.52(14) . . ?
O72 Zn2 N31 136.31(15) . . ?
O31 Zn2 N31 92.19(14) . . ?
O82 Zn2 O33 87.92(13) . . ?
O72 Zn2 O33 80.43(14) . . ?
O31 Zn2 O33 160.35(12) . . ?
N31 Zn2 O33 74.13(14) . . ?
C11 O11 Zn1 124.5(3) . . ?
C11 O11 Dy1 122.8(3) . . ?
Zn1 O11 Dy1 111.67(12) . . ?
C12 O12 C25 116.0(3) . . ?
C12 O12 Dy1 116.8(2) . . ?
C25 O12 Dy1 126.4(3) . . ?
C23 O13 C24 118.2(4) . . ?
C23 O13 Zn1 106.7(3) . . ?
C24 O13 Zn1 130.8(3) . . ?
C31 O31 Zn2 125.5(3) . . ?
C31 O31 Dy1 121.0(3) . . ?
Zn2 O31 Dy1 112.22(12) . . ?
C32 O32 C45 116.2(3) . . ?
C32 O32 Dy1 114.9(2) . . ?
C45 O32 Dy1 128.2(3) . . ?
C43 O33 C44 117.4(4) . . ?
C43 O33 Zn2 111.3(3) . . ?
C44 O33 Zn2 119.4(3) . . ?
C51 O51 Dy1 150.0(3) . . ?
C51 O52 Zn1 122.1(3) . . ?
C61 O61 Dy1 152.4(3) . . ?
C61 O62 Zn1 118.3(3) . . ?
C71 O71 Dy1 150.9(3) . . ?
C71 O72 Zn2 116.5(3) . . ?
C81 O81 Dy1 145.0(3) . . ?
C81 O82 Zn2 124.8(3) . . ?
C17 N11 C18 119.2(4) . . ?
C17 N11 Zn1 125.4(3) . . ?
C18 N11 Zn1 115.4(3) . . ?
C37 N31 C38 118.6(4) . . ?
C37 N31 Zn2 123.6(3) . . ?
C38 N31 Zn2 117.7(3) . . ?
O11 C11 C16 125.0(4) . . ?
O11 C11 C12 116.7(4) . . ?
C16 C11 C12 118.3(4) . . ?
C13 C12 O12 125.8(4) . . ?
C13 C12 C11 121.0(4) . . ?
O12 C12 C11 113.2(3) . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C11 C16 C15 118.9(4) . . ?
C11 C16 C17 124.6(4) . . ?
C15 C16 C17 116.5(4) . . ?
N11 C17 C16 126.2(4) . . ?
N11 C17 H17A 116.9 . . ?
C16 C17 H17A 116.9 . . ?
C19 C18 C23 119.6(5) . . ?
C19 C18 N11 123.9(4) . . ?
C23 C18 N11 116.4(4) . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
O13 C23 C22 125.3(4) . . ?
O13 C23 C18 113.9(4) . . ?
C22 C23 C18 120.8(4) . . ?
O13 C24 H24A 109.5 . . ?
O13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O31 C31 C36 124.0(4) . . ?
O31 C31 C32 117.5(4) . . ?
C36 C31 C32 118.5(4) . . ?
O32 C32 C33 124.5(4) . . ?
O32 C32 C31 113.4(3) . . ?
C33 C32 C31 122.1(4) . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C31 C36 C35 118.2(5) . . ?
C31 C36 C37 126.0(4) . . ?
C35 C36 C37 115.8(4) . . ?
N31 C37 C36 127.5(4) . . ?
N31 C37 H37A 116.2 . . ?
C36 C37 H37A 116.2 . . ?
C43 C38 C39 118.8(5) . . ?
C43 C38 N31 117.2(4) . . ?
C39 C38 N31 124.1(5) . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C41 C42 C43 119.6(6) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
O33 C43 C42 123.9(5) . . ?
O33 C43 C38 115.6(4) . . ?
C42 C43 C38 120.5(5) . . ?
O33 C44 H44A 109.5 . . ?
O33 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O33 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O51 C51 O52 124.6(4) . . ?
O51 C51 C52 117.1(4) . . ?
O52 C51 C52 118.3(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61 C61 O62 123.7(4) . . ?
O61 C61 C62 119.4(5) . . ?
O62 C61 C62 116.9(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O71 C71 O72 124.6(4) . . ?
O71 C71 C72 117.4(5) . . ?
O72 C71 C72 118.0(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O81 C81 O82 123.5(4) . . ?
O81 C81 C82 118.2(4) . . ?
O82 C81 C82 118.3(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O2 N1 O1 125.7(16) . . ?
O2 N1 O3 117.3(16) . . ?
O1 N1 O3 117.0(8) . . ?
O3A N1A O1A 123.4(11) . . ?
O3A N1A O2A 115.3(11) . . ?
O1A N1A O2A 117.7(10) . . ?
O2B N1B O3B 126.8(17) . . ?
O2B N1B O1B 118.4(15) . . ?
O3B N1B O1B 107.9(13) . . ?
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 O51 2.271(3) . ?
Dy1 O81 2.274(3) . ?
Dy1 O71 2.286(3) . ?
Dy1 O61 2.314(3) . ?
Dy1 O31 2.345(3) . ?
Dy1 O11 2.352(3) . ?
Dy1 O32 2.527(3) . ?
Dy1 O12 2.554(3) . ?
Zn1 O62 1.954(3) . ?
Zn1 O52 1.970(3) . ?
Zn1 N11 2.018(4) . ?
Zn1 O11 2.024(3) . ?
Zn1 O13 2.406(4) . ?
Zn2 O82 1.968(3) . ?
Zn2 O72 1.988(3) . ?
Zn2 O31 2.024(3) . ?
Zn2 N31 2.044(4) . ?
Zn2 O33 2.308(4) . ?
O11 C11 1.342(5) . ?
O12 C12 1.374(5) . ?
O12 C25 1.452(5) . ?
O13 C23 1.372(5) . ?
O13 C24 1.424(6) . ?
O31 C31 1.338(5) . ?
O32 C32 1.378(5) . ?
O32 C45 1.450(5) . ?
O33 C43 1.374(6) . ?
O33 C44 1.433(6) . ?
O51 C51 1.245(5) . ?
O52 C51 1.264(6) . ?
O61 C61 1.243(6) . ?
O62 C61 1.276(6) . ?
O71 C71 1.242(6) . ?
O72 C71 1.268(6) . ?
O81 C81 1.257(5) . ?
O82 C81 1.261(6) . ?
N11 C17 1.287(5) . ?
N11 C18 1.430(6) . ?
N31 C37 1.294(6) . ?
N31 C38 1.414(6) . ?
C11 C16 1.404(6) . ?
C11 C12 1.430(6) . ?
C12 C13 1.374(6) . ?
C13 C14 1.388(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.364(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.417(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.445(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(6) . ?
C18 C23 1.399(6) . ?
C19 C20 1.401(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.369(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(7) . ?
C22 H22A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C36 1.406(6) . ?
C31 C32 1.407(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.401(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.349(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.431(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.431(7) . ?
C37 H37A 0.9500 . ?
C38 C43 1.391(7) . ?
C38 C39 1.398(7) . ?
C39 C40 1.387(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.374(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.389(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.390(8) . ?
C42 H42A 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C52 1.513(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.500(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 C72 1.521(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.501(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
N1 O2 1.247(11) . ?
N1 O1 1.279(16) . ?
N1 O3 1.287(16) . ?
N1A O3A 1.205(12) . ?
N1A O1A 1.266(13) . ?
N1A O2A 1.293(12) . ?
N1B O2B 1.200(15) . ?
N1B O3B 1.274(16) . ?
N1B O1B 1.336(16) . ?
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
C17 H17A O2A 0.95 2.51 3.452(11) 170.1 2_556 yes
C19 H19A O3 0.95 2.61 3.506(13) 157.3 2_556 yes
C19 H19A Br1 0.95 2.89 3.731(5) 148.2 . yes
C22 H22A O2A 0.95 2.58 3.482(11) 159.0 8_564 yes
C22 H22A O3B 0.95 2.57 3.501(16) 165.8 8_564 yes
C24 H24A O3B 0.98 2.66 3.175(17) 113.0 8_564 yes
C24 H24C O62 0.98 2.64 3.199(7) 116.6 . yes
C25 H25B O81 0.98 2.51 3.085(6) 117.2 . yes
C33 H33A O2 0.95 2.39 3.327(10) 169.5 . yes
C33 H33A O2 0.95 2.63 3.576(11) 173.3 2_556 yes
C37 H37A O2B 0.95 2.64 3.397(15) 136.7 6_665 yes
C39 H39A O2B 0.95 2.52 3.464(14) 176.0 6_665 yes
C44 H44C O72 0.98 2.61 3.158(7) 115.8 . yes
C45 H45B O51 0.98 2.53 3.082(6) 115.3 . yes
C45 H45C O2 0.98 2.58 3.412(11) 142.3 . yes
C82 H82B O1A 0.98 2.58 3.548(11) 171.9 3_544 yes
C82 H82C O52 0.98 2.57 3.439(6) 147.5 6_665 yes
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
Zn1 O11 C11 C16 12.6(5) . . . . ?
Dy1 O11 C11 C16 -154.6(3) . . . . ?
Zn1 O11 C11 C12 -168.0(3) . . . . ?
Dy1 O11 C11 C12 24.8(4) . . . . ?
C25 O12 C12 C13 -7.2(6) . . . . ?
Dy1 O12 C12 C13 162.8(3) . . . . ?
C25 O12 C12 C11 172.0(4) . . . . ?
Dy1 O12 C12 C11 -17.9(4) . . . . ?
O11 C11 C12 C13 177.0(4) . . . . ?
C16 C11 C12 C13 -3.6(6) . . . . ?
O11 C11 C12 O12 -2.3(5) . . . . ?
C16 C11 C12 O12 177.1(4) . . . . ?
O12 C12 C13 C14 -178.9(4) . . . . ?
C11 C12 C13 C14 1.9(7) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -1.9(8) . . . . ?
O11 C11 C16 C15 -178.1(4) . . . . ?
C12 C11 C16 C15 2.5(6) . . . . ?
O11 C11 C16 C17 3.1(7) . . . . ?
C12 C11 C16 C17 -176.3(4) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C14 C15 C16 C17 179.1(5) . . . . ?
C18 N11 C17 C16 176.2(4) . . . . ?
Zn1 N11 C17 C16 -6.4(6) . . . . ?
C11 C16 C17 N11 -6.6(7) . . . . ?
C15 C16 C17 N11 174.5(4) . . . . ?
C17 N11 C18 C19 -39.5(6) . . . . ?
Zn1 N11 C18 C19 142.9(4) . . . . ?
C17 N11 C18 C23 144.5(4) . . . . ?
Zn1 N11 C18 C23 -33.1(5) . . . . ?
C23 C18 C19 C20 -2.6(7) . . . . ?
N11 C18 C19 C20 -178.5(5) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C19 C20 C21 C22 1.7(8) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C24 O13 C23 C22 5.1(7) . . . . ?
Zn1 O13 C23 C22 -154.2(4) . . . . ?
C24 O13 C23 C18 -174.4(4) . . . . ?
Zn1 O13 C23 C18 26.3(5) . . . . ?
C21 C22 C23 O13 178.4(5) . . . . ?
C21 C22 C23 C18 -2.2(8) . . . . ?
C19 C18 C23 O13 -176.7(4) . . . . ?
N11 C18 C23 O13 -0.6(6) . . . . ?
C19 C18 C23 C22 3.8(7) . . . . ?
N11 C18 C23 C22 179.9(4) . . . . ?
Zn2 O31 C31 C36 12.2(6) . . . . ?
Dy1 O31 C31 C36 -154.1(3) . . . . ?
Zn2 O31 C31 C32 -169.9(3) . . . . ?
Dy1 O31 C31 C32 23.9(5) . . . . ?
C45 O32 C32 C33 -16.6(6) . . . . ?
Dy1 O32 C32 C33 155.0(4) . . . . ?
C45 O32 C32 C31 164.7(4) . . . . ?
Dy1 O32 C32 C31 -23.8(4) . . . . ?
O31 C31 C32 O32 2.0(5) . . . . ?
C36 C31 C32 O32 -179.9(4) . . . . ?
O31 C31 C32 C33 -176.7(4) . . . . ?
C36 C31 C32 C33 1.4(6) . . . . ?
O32 C32 C33 C34 -178.0(4) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C32 C33 C34 C35 -1.8(8) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
O31 C31 C36 C35 175.8(4) . . . . ?
C32 C31 C36 C35 -2.1(6) . . . . ?
O31 C31 C36 C37 -5.5(7) . . . . ?
C32 C31 C36 C37 176.6(4) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C34 C35 C36 C37 -177.8(5) . . . . ?
C38 N31 C37 C36 -180.0(4) . . . . ?
Zn2 N31 C37 C36 -4.3(7) . . . . ?
C31 C36 C37 N31 1.3(8) . . . . ?
C35 C36 C37 N31 -179.9(5) . . . . ?
C37 N31 C38 C43 158.3(4) . . . . ?
Zn2 N31 C38 C43 -17.6(5) . . . . ?
C37 N31 C38 C39 -22.8(6) . . . . ?
Zn2 N31 C38 C39 161.3(4) . . . . ?
C43 C38 C39 C40 -4.6(7) . . . . ?
N31 C38 C39 C40 176.5(4) . . . . ?
C38 C39 C40 C41 1.7(8) . . . . ?
C39 C40 C41 C42 1.9(9) . . . . ?
C40 C41 C42 C43 -2.4(8) . . . . ?
C44 O33 C43 C42 -26.1(7) . . . . ?
Zn2 O33 C43 C42 -168.9(4) . . . . ?
C44 O33 C43 C38 155.3(4) . . . . ?
Zn2 O33 C43 C38 12.5(5) . . . . ?
C41 C42 C43 O33 -179.1(5) . . . . ?
C41 C42 C43 C38 -0.6(8) . . . . ?
C39 C38 C43 O33 -177.3(4) . . . . ?
N31 C38 C43 O33 1.7(6) . . . . ?
C39 C38 C43 C42 4.1(7) . . . . ?
N31 C38 C43 C42 -177.0(4) . . . . ?
Dy1 O51 C51 O52 -17.9(9) . . . . ?
Dy1 O51 C51 C52 162.5(4) . . . . ?
Zn1 O52 C51 O51 0.2(6) . . . . ?
Zn1 O52 C51 C52 179.7(3) . . . . ?
Dy1 O61 C61 O62 -19.0(9) . . . . ?
Dy1 O61 C61 C62 160.8(5) . . . . ?
Zn1 O62 C61 O61 -9.9(5) . . . . ?
Zn1 O62 C61 C62 170.3(3) . . . . ?
Dy1 O71 C71 O72 -28.2(9) . . . . ?
Dy1 O71 C71 C72 154.3(5) . . . . ?
Zn2 O72 C71 O71 -12.2(6) . . . . ?
Zn2 O72 C71 C72 165.2(3) . . . . ?
Dy1 O81 C81 O82 -34.2(7) . . . . ?
Dy1 O81 C81 C82 147.2(4) . . . . ?
Zn2 O82 C81 O81 4.9(6) . . . . ?
Zn2 O82 C81 C82 -176.6(3) . . . . ?
