#------------------------------------------------------------------------------
#$Date: 2020-04-04 19:34:08 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703968.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_7703968
loop_
_publ_author_name
'Wu, Si-Guo'
'Zhan, Chang-Ye'
'Huang, Guo-Zhang'
'Ruan, Ze-Yu'
'Liu, Jun-Liang'
'Tong, Ming-Liang'
_publ_section_title
;
 Slow magnetic dynamics in centrosymmetric didysprosium and equilateral
 triangular tridysprosium molecules.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4164
_journal_page_last               4171
_journal_paper_doi               10.1039/d0dt00481b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C136 H94 Dy3 N6 O11, 0.33(H3 O3), 7(H2 O), 3(CH2Cl2)'
_chemical_formula_sum            'C139 H115 Cl6 Dy3 N6 O19'
_chemical_formula_weight         2873.56
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.1474(8)
_cell_length_b                   22.1474(8)
_cell_length_c                   45.8653(18)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.181
_cell_measurement_theta_min      2.271
_cell_volume                     19483.2(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37695
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_min         2.170
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1086 before and 0.0488 after correction. The Ratio of minimum to maximum transmission is 0.7126. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             8658
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.091
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0526
_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)+(0.0942P)²+80.1877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7752
_reflns_number_total             10729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00481b2.cif
_cod_data_source_block           Dy3
_cod_original_cell_volume        19483.2(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7703968
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H4 of O4, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H6 of O6
2. Others
 Fixed Sof: H46A(0.33333) H46B(0.33333) H46C(0.33333) H6(0.33333)
3.a Riding coordinates:
 O6(H6), O7(H7A,H7B)
3.b Ternary CH refined with riding coordinates:
 O4(H4)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C36(H36),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44)
3.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.59200(2) 0.36233(2) 0.46371(2) 0.02621(10) Uani 1 1 d . . . . .
O1 O 0.57462(17) 0.40157(18) 0.42064(7) 0.0305(7) Uani 1 1 d . . . . .
O2 O 0.47731(18) 0.33638(19) 0.46255(8) 0.0334(8) Uani 1 1 d . . . . .
O3 O 0.53976(18) 0.24188(17) 0.45785(8) 0.0294(7) Uani 1 1 d . . . . .
O4 O 0.666667 0.333333 0.48965(13) 0.0283(12) Uani 1 3 d S T P . .
H4 H 0.666668 0.333333 0.511450 0.034 Uiso 1 3 calc RS T P . .
O5 O 0.666667 0.333333 0.43639(12) 0.0265(12) Uani 1 3 d S T P . .
N1 N 0.5363(2) 0.1344(2) 0.49280(9) 0.0317(9) Uani 1 1 d . . . . .
N2 N 0.6683(2) 0.2101(2) 0.51423(9) 0.0359(10) Uani 1 1 d . . . . .
C1 C 0.6094(3) 0.4582(4) 0.36639(13) 0.0500(16) Uani 1 1 d . . . . .
H1 H 0.640729 0.448708 0.376881 0.060 Uiso 1 1 calc R . . . .
C2 C 0.6292(4) 0.4918(5) 0.33955(15) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.674439 0.506153 0.332076 0.088 Uiso 1 1 calc R . . . .
C3 C 0.5839(4) 0.5043(4) 0.32379(14) 0.0599(19) Uani 1 1 d . . . . .
H3 H 0.596227 0.524130 0.304842 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5205(4) 0.4878(4) 0.33568(14) 0.0577(18) Uani 1 1 d . . . . .
H4A H 0.490092 0.499020 0.325400 0.069 Uiso 1 1 calc R . . . .
C5 C 0.5007(3) 0.4554(3) 0.36228(13) 0.0481(15) Uani 1 1 d . . . . .
H5 H 0.456714 0.444261 0.370185 0.058 Uiso 1 1 calc R . . . .
C6 C 0.5445(3) 0.4386(3) 0.37791(10) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.5255(3) 0.4018(3) 0.40639(11) 0.0299(10) Uani 1 1 d . . . . .
C8 C 0.4564(3) 0.3706(3) 0.41687(12) 0.0355(12) Uani 1 1 d . . . . .
H8 H 0.421538 0.369438 0.404430 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4370(3) 0.3416(3) 0.44439(11) 0.0318(11) Uani 1 1 d . . . . .
C10 C 0.3632(3) 0.3144(3) 0.45519(13) 0.0381(12) Uani 1 1 d . . . . .
C11 C 0.3184(3) 0.3342(4) 0.44236(15) 0.0580(18) Uani 1 1 d . . . . .
H11 H 0.333772 0.365414 0.426282 0.070 Uiso 1 1 calc R . . . .
C12 C 0.2518(4) 0.3081(5) 0.45317(18) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.221397 0.321471 0.444349 0.082 Uiso 1 1 calc R . . . .
C13 C 0.2292(3) 0.2641(4) 0.47606(16) 0.0555(17) Uani 1 1 d . . . . .
H13 H 0.182875 0.246039 0.482944 0.067 Uiso 1 1 calc R . . . .
C14 C 0.2728(3) 0.2448(3) 0.48965(15) 0.0504(16) Uani 1 1 d . . . . .
H14 H 0.257156 0.214350 0.505995 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3399(3) 0.2707(3) 0.47891(13) 0.0415(13) Uani 1 1 d . . . . .
H15 H 0.370324 0.257980 0.488140 0.050 Uiso 1 1 calc R . . . .
C16 C 0.4798(3) 0.1930(3) 0.44731(12) 0.0351(12) Uani 1 1 d . . . . .
C17 C 0.4470(3) 0.2039(3) 0.42384(11) 0.0299(11) Uani 1 1 d . . . . .
H17 H 0.469245 0.248081 0.414444 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3825(3) 0.1522(3) 0.41363(12) 0.0380(12) Uani 1 1 d . . . . .
H18 H 0.363098 0.160800 0.396754 0.046 Uiso 1 1 calc R . . . .
C19 C 0.3460(3) 0.0883(3) 0.42758(12) 0.0377(12) Uani 1 1 d . . . . .
C20 C 0.2768(3) 0.0309(3) 0.41741(13) 0.0417(13) Uani 1 1 d . . . . .
C21 C 0.2160(3) 0.0194(3) 0.43195(13) 0.0392(13) Uani 1 1 d . . . . .
C22 C 0.2164(3) 0.0665(3) 0.45286(13) 0.0415(13) Uani 1 1 d . . . . .
H22 H 0.259074 0.107757 0.457049 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1576(3) 0.0548(3) 0.46719(14) 0.0476(15) Uani 1 1 d . . . . .
H23 H 0.159125 0.087568 0.480987 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0937(3) -0.0077(4) 0.46102(17) 0.0570(18) Uani 1 1 d . . . . .
H24 H 0.052671 -0.016901 0.471258 0.068 Uiso 1 1 calc R . . . .
C25 C 0.0903(3) -0.0539(4) 0.44097(15) 0.0539(16) Uani 1 1 d . . . . .
H25 H 0.046989 -0.094893 0.437266 0.065 Uiso 1 1 calc R . . . .
C26 C 0.1504(3) -0.0421(3) 0.42542(14) 0.0483(15) Uani 1 1 d . . . . .
C27 C 0.1480(4) -0.0893(4) 0.40477(16) 0.0624(19) Uani 1 1 d . . . . .
H27 H 0.105319 -0.131163 0.401302 0.075 Uiso 1 1 calc R . . . .
C28 C 0.2066(4) -0.0761(4) 0.38930(17) 0.0640(19) Uani 1 1 d . . . . .
C29 C 0.2058(5) -0.1268(6) 0.3686(2) 0.092(3) Uani 1 1 d . . . . .
H29 H 0.164356 -0.170381 0.366002 0.111 Uiso 1 1 calc R . . . .
C30 C 0.2639(5) -0.1120(6) 0.3532(2) 0.105(4) Uani 1 1 d . . . . .
H30 H 0.262024 -0.144326 0.339103 0.126 Uiso 1 1 calc R . . . .
C31 C 0.3270(4) -0.0494(6) 0.35787(18) 0.084(3) Uani 1 1 d . . . . .
H31 H 0.366952 -0.039623 0.346647 0.101 Uiso 1 1 calc R . . . .
C32 C 0.3313(4) -0.0032(4) 0.37812(14) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.374779 0.038097 0.381189 0.075 Uiso 1 1 calc R . . . .
C33 C 0.2723(3) -0.0146(4) 0.39511(14) 0.0537(16) Uani 1 1 d . . . . .
C34 C 0.3764(3) 0.0768(3) 0.45167(13) 0.0409(13) Uani 1 1 d . . . . .
H34 H 0.351053 0.033885 0.461853 0.049 Uiso 1 1 calc R . . . .
C35 C 0.4433(3) 0.1258(3) 0.46173(12) 0.0350(12) Uani 1 1 d . . . . .
C36 C 0.4714(3) 0.1061(3) 0.48573(12) 0.0384(13) Uani 1 1 d . . . . .
H36 H 0.439071 0.068498 0.497538 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5553(3) 0.1080(3) 0.51735(12) 0.0360(12) Uani 1 1 d . . . . .
C38 C 0.5119(3) 0.0445(3) 0.53117(14) 0.0464(14) Uani 1 1 d . . . . .
H38 H 0.465715 0.015885 0.524135 0.056 Uiso 1 1 calc R . . . .
C39 C 0.5344(3) 0.0223(3) 0.55489(14) 0.0513(16) Uani 1 1 d . . . . .
H39 H 0.503770 -0.021708 0.563475 0.062 Uiso 1 1 calc R . . . .
C40 C 0.5993(4) 0.0620(4) 0.56606(14) 0.0552(17) Uani 1 1 d . . . . .
H40 H 0.612932 0.046649 0.582831 0.066 Uiso 1 1 calc R . . . .
C41 C 0.6469(3) 0.1265(3) 0.55284(13) 0.0454(14) Uani 1 1 d . . . . .
C42 C 0.7143(4) 0.1698(4) 0.56329(15) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.730220 0.156864 0.580087 0.075 Uiso 1 1 calc R . . . .
C43 C 0.7567(4) 0.2302(4) 0.54945(17) 0.071(2) Uani 1 1 d . . . . .
H43 H 0.802910 0.259840 0.556193 0.085 Uiso 1 1 calc R . . . .
C44 C 0.7316(4) 0.2484(4) 0.52509(14) 0.0554(17) Uani 1 1 d . . . . .
H44 H 0.762098 0.291228 0.515664 0.066 Uiso 1 1 calc R . . . .
C45 C 0.6247(3) 0.1487(3) 0.52792(11) 0.0376(12) Uani 1 1 d . . . . .
C46 C 0.666667 0.333333 0.40576(19) 0.0299(18) Uani 1 3 d S T P . .
H46A H 0.618516 0.310510 0.398639 0.045 Uiso 0.3333 1 calc GR . . A -1
H46B H 0.689490 0.308006 0.398639 0.045 Uiso 0.3333 1 calc GR . . A -1
H46C H 0.691994 0.381484 0.398639 0.045 Uiso 0.3333 1 calc GR . . A -1
O6 O 0.666667 0.333333 0.5559(2) 0.096(3) Uani 1 3 d S T P . .
H6 H 0.699610 0.320540 0.562845 0.144 Uiso 0.3333 1 d R . . . .
O7 O 0.2329(2) 0.1827(2) 0.39033(9) 0.0481(11) Uani 1 1 d . . . . .
H7A H 0.192423 0.186227 0.386006 0.058 Uiso 1 1 d R . . . .
H7B H 0.255603 0.178677 0.373216 0.058 Uiso 1 1 d R . . . .
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'
Cl Cl 0.1484 0.1585 '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
Dy1 Dy1 Dy1 60.0 3_665 2_655 ?
O1 Dy1 Dy1 105.57(8) . 3_665 ?
O1 Dy1 Dy1 119.34(9) . 2_655 ?
O1 Dy1 O2 72.46(12) . . ?
O1 Dy1 O3 80.92(12) . 3_665 ?
O1 Dy1 O3 104.82(12) . . ?
O1 Dy1 O4 144.67(14) . . ?
O1 Dy1 O5 85.38(14) . . ?
O1 Dy1 N1 93.60(13) . 3_665 ?
O1 Dy1 N2 140.34(13) . 3_665 ?
O2 Dy1 Dy1 121.80(9) . 2_655 ?
O2 Dy1 Dy1 177.76(9) . 3_665 ?
O2 Dy1 O3 137.60(12) . 3_665 ?
O2 Dy1 O3 81.82(13) . . ?
O2 Dy1 O4 140.70(12) . . ?
O2 Dy1 O5 137.72(12) . . ?
O2 Dy1 N1 78.40(13) . 3_665 ?
O2 Dy1 N2 70.75(14) . 3_665 ?
O3 Dy1 Dy1 99.83(8) . 3_665 ?
O3 Dy1 Dy1 40.35(8) . 2_655 ?
O3 Dy1 Dy1 99.86(8) 3_665 2_655 ?
O3 Dy1 Dy1 40.38(8) 3_665 3_665 ?
O3 Dy1 O3 137.78(14) 3_665 . ?
O3 Dy1 O4 76.28(9) 3_665 . ?
O3 Dy1 O4 76.25(9) . . ?
O3 Dy1 O5 69.45(8) 3_665 . ?
O3 Dy1 O5 69.42(8) . . ?
O3 Dy1 N1 147.42(13) . 3_665 ?
O3 Dy1 N1 70.85(13) 3_665 3_665 ?
O3 Dy1 N2 84.14(14) . 3_665 ?
O3 Dy1 N2 118.27(14) 3_665 3_665 ?
O4 Dy1 Dy1 41.48(8) . 2_655 ?
O4 Dy1 Dy1 41.48(8) . 3_665 ?
O4 Dy1 O5 61.52(17) . . ?
O4 Dy1 N1 103.78(14) . 3_665 ?
O4 Dy1 N2 74.87(16) . 3_665 ?
O5 Dy1 Dy1 42.35(8) . 2_655 ?
O5 Dy1 Dy1 42.35(8) . 3_665 ?
O5 Dy1 N1 139.94(10) . 3_665 ?
O5 Dy1 N2 132.81(15) . 3_665 ?
N1 Dy1 Dy1 100.78(10) 3_665 3_665 ?
N1 Dy1 Dy1 144.51(10) 3_665 2_655 ?
N2 Dy1 Dy1 92.72(10) 3_665 2_655 ?
N2 Dy1 Dy1 110.86(11) 3_665 3_665 ?
N2 Dy1 N1 65.01(14) 3_665 3_665 ?
C7 O1 Dy1 139.4(3) . . ?
C9 O2 Dy1 136.9(3) . . ?
Dy1 O3 Dy1 99.27(13) 2_655 . ?
C16 O3 Dy1 134.6(3) . . ?
C16 O3 Dy1 124.2(3) . 2_655 ?
Dy1 O4 Dy1 97.04(16) 2_655 3_665 ?
Dy1 O4 Dy1 97.04(16) 2_655 . ?
Dy1 O4 Dy1 97.04(16) 3_665 . ?
Dy1 O4 H4 120.1 2_655 . ?
Dy1 O4 H4 120.1 3_665 . ?
Dy1 O4 H4 120.1 . . ?
Dy1 O5 Dy1 95.30(15) 2_655 . ?
Dy1 O5 Dy1 95.30(15) 2_655 3_665 ?
Dy1 O5 Dy1 95.31(15) 3_665 . ?
C46 O5 Dy1 121.42(11) . 3_665 ?
C46 O5 Dy1 121.41(11) . 2_655 ?
C46 O5 Dy1 121.42(11) . . ?
C36 N1 Dy1 125.2(3) . 2_655 ?
C36 N1 C37 119.0(4) . . ?
C37 N1 Dy1 115.7(3) . 2_655 ?
C44 N2 Dy1 121.9(4) . 2_655 ?
C44 N2 C45 117.5(5) . . ?
C45 N2 Dy1 118.6(3) . 2_655 ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.1(5) . . ?
C1 C6 C7 118.2(5) . . ?
C5 C6 C7 123.7(5) . . ?
O1 C7 C6 116.5(4) . . ?
O1 C7 C8 122.9(5) . . ?
C8 C7 C6 120.5(5) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(5) . . ?
C9 C8 H8 118.4 . . ?
O2 C9 C8 124.9(5) . . ?
O2 C9 C10 114.7(4) . . ?
C8 C9 C10 120.4(5) . . ?
C11 C10 C9 122.1(5) . . ?
C15 C10 C9 119.3(5) . . ?
C15 C10 C11 118.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 121.3(6) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O3 C16 C17 122.9(5) . . ?
O3 C16 C35 119.5(5) . . ?
C17 C16 C35 117.5(5) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.4(5) . . ?
C34 C19 C18 117.9(5) . . ?
C34 C19 C20 118.6(5) . . ?
C21 C20 C19 119.2(5) . . ?
C33 C20 C19 120.8(5) . . ?
C33 C20 C21 119.8(5) . . ?
C20 C21 C22 122.5(5) . . ?
C20 C21 C26 119.6(6) . . ?
C22 C21 C26 117.9(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(6) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.5(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 118.8(6) . . ?
C27 C26 C21 119.5(6) . . ?
C27 C26 C25 121.7(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 121.6(7) . . ?
C27 C28 C33 120.4(7) . . ?
C33 C28 C29 117.8(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(9) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(9) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(8) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(7) . . ?
C33 C32 H32 119.0 . . ?
C20 C33 C28 119.4(6) . . ?
C20 C33 C32 122.6(6) . . ?
C32 C33 C28 118.0(7) . . ?
C19 C34 H34 118.6 . . ?
C19 C34 C35 122.8(5) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C16 118.3(5) . . ?
C34 C35 C36 117.8(5) . . ?
C36 C35 C16 123.9(5) . . ?
N1 C36 C35 126.3(5) . . ?
N1 C36 H36 116.9 . . ?
C35 C36 H36 116.9 . . ?
C38 C37 N1 125.1(5) . . ?
C38 C37 C45 117.7(5) . . ?
C45 C37 N1 117.1(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C45 118.7(6) . . ?
C42 C41 C40 123.2(6) . . ?
C42 C41 C45 118.2(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.9(6) . . ?
C44 C43 H43 120.6 . . ?
N2 C44 C43 124.4(6) . . ?
N2 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
N2 C45 C37 118.5(5) . . ?
N2 C45 C41 121.2(5) . . ?
C37 C45 C41 120.2(5) . . ?
O5 C46 H46A 109.5 . . ?
O5 C46 H46B 109.5 . . ?
O5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H7A O7 H7B 113.1 . . ?
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 Dy1 3.5535(4) 3_665 ?
Dy1 Dy1 3.5535(4) 2_655 ?
Dy1 O1 2.267(3) . ?
Dy1 O2 2.308(3) . ?
Dy1 O3 2.331(3) 3_665 ?
Dy1 O3 2.333(3) . ?
Dy1 O4 2.371(3) . ?
Dy1 O5 2.404(3) . ?
Dy1 N1 2.556(4) 3_665 ?
Dy1 N2 2.512(4) 3_665 ?
O1 C7 1.271(6) . ?
O2 C9 1.268(6) . ?
O3 C16 1.316(6) . ?
O4 H4 1.0000 . ?
O5 C46 1.405(10) . ?
N1 C36 1.290(7) . ?
N1 C37 1.425(7) . ?
N2 C44 1.321(8) . ?
N2 C45 1.364(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(9) . ?
C1 C6 1.382(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(10) . ?
C4 H4A 0.9500 . ?
C4 C5 1.371(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(8) . ?
C6 C7 1.485(7) . ?
C7 C8 1.413(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
C9 C10 1.515(7) . ?
C10 C11 1.399(8) . ?
C10 C15 1.373(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.348(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 C35 1.450(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(8) . ?
C19 C20 1.496(8) . ?
C19 C34 1.383(8) . ?
C20 C21 1.406(8) . ?
C20 C33 1.404(9) . ?
C21 C22 1.414(9) . ?
C21 C26 1.441(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.428(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(9) . ?
C26 C27 1.392(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(10) . ?
C28 C29 1.462(12) . ?
C28 C33 1.436(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.350(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.432(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(7) . ?
C35 C36 1.436(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(8) . ?
C37 C45 1.422(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(9) . ?
C41 C42 1.396(9) . ?
C41 C45 1.426(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.347(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(9) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O6 H6 0.9600 . ?
O7 H7A 0.9600 . ?
O7 H7B 0.9591 . ?
