#------------------------------------------------------------------------------
#$Date: 2020-04-04 19:34:08 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703967.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_7703967
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         'C122 H82 Dy2 N4 O12, 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C124 H90 Cl4 Dy2 N4 O14'
_chemical_formula_weight         2326.79
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.343(2)
_cell_angle_beta                 100.650(2)
_cell_angle_gamma                98.303(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3641(7)
_cell_length_b                   13.1540(8)
_cell_length_c                   16.3210(11)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.554
_cell_volume                     2567.0(3)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.88
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29360
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.912
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0963 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.7595. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0586
_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)+(0.0586P)²+6.5201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8712
_reflns_number_total             11624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00481b2.cif
_cod_data_source_block           Dy2
_cod_database_code               7703967
_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   0.892
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6A), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.43818(2) 0.45359(2) 0.36307(2) 0.01751(9) Uani 1 1 d . . . . .
O1 O 0.5362(3) 0.6147(3) 0.3812(2) 0.0189(8) Uani 1 1 d . . . . .
O2 O 0.3398(3) 0.5001(3) 0.2332(2) 0.0251(9) Uani 1 1 d . . . . .
O3 O 0.2534(3) 0.3750(3) 0.2906(2) 0.0246(9) Uani 1 1 d . . . . .
O4 O 0.5797(3) 0.4264(3) 0.4645(2) 0.0238(9) Uani 1 1 d . . . . .
O5 O 0.6893(3) 0.4464(3) 0.5894(2) 0.0256(9) Uani 1 1 d . . . . .
O6 O 0.3638(3) 0.3409(3) 0.4569(3) 0.0228(9) Uani 1 1 d . . . . .
H6 H 0.401(6) 0.351(5) 0.511(4) 0.034 Uiso 1 1 d R . . . .
N1 N 0.4549(4) 0.2802(4) 0.2947(3) 0.0234(11) Uani 1 1 d . . . . .
N2 N 0.5871(4) 0.4556(3) 0.2749(3) 0.0177(10) Uani 1 1 d . . . . .
C1 C 0.2532(5) 0.4375(5) 0.2363(3) 0.0245(13) Uani 1 1 d . . . . .
C2 C 0.1470(5) 0.4382(5) 0.1758(3) 0.0235(13) Uani 1 1 d . . . . .
C3 C 0.0848(5) 0.5184(5) 0.1840(4) 0.0258(13) Uani 1 1 d . . . . .
C4 C 0.1235(6) 0.6043(5) 0.2467(4) 0.0323(15) Uani 1 1 d . . . . .
H4 H 0.194274 0.609661 0.282719 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0586(6) 0.6789(5) 0.2549(5) 0.0411(17) Uani 1 1 d . . . . .
H5 H 0.084569 0.735223 0.297275 0.049 Uiso 1 1 calc R . . . .
C6 C -0.0457(6) 0.6738(5) 0.2017(5) 0.0416(17) Uani 1 1 d . . . . .
H6A H -0.089137 0.726883 0.207750 0.050 Uiso 1 1 calc R . . . .
C7 C -0.0840(6) 0.5939(6) 0.1423(5) 0.0388(17) Uani 1 1 d . . . . .
H7 H -0.155010 0.590870 0.107184 0.047 Uiso 1 1 calc R . . . .
C8 C -0.0207(5) 0.5136(5) 0.1307(4) 0.0282(13) Uani 1 1 d . . . . .
C9 C -0.0591(5) 0.4309(5) 0.0683(4) 0.0319(14) Uani 1 1 d . . . . .
H9 H -0.129276 0.428348 0.032027 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0023(5) 0.3526(5) 0.0577(4) 0.0288(14) Uani 1 1 d . . . . .
C11 C -0.0344(6) 0.2698(5) -0.0087(4) 0.0365(16) Uani 1 1 d . . . . .
H11 H -0.102926 0.267751 -0.046940 0.044 Uiso 1 1 calc R . . . .
C12 C 0.0281(6) 0.1951(5) -0.0170(4) 0.0385(17) Uani 1 1 d . . . . .
H12 H 0.003005 0.141245 -0.061627 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1287(6) 0.1950(5) 0.0384(4) 0.0388(17) Uani 1 1 d . . . . .
H13 H 0.170673 0.141035 0.031220 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1674(6) 0.2716(5) 0.1026(4) 0.0311(14) Uani 1 1 d . . . . .
H14 H 0.235408 0.270106 0.140280 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1062(5) 0.3543(5) 0.1135(3) 0.0256(13) Uani 1 1 d . . . . .
C16 C 0.6618(5) 0.4067(4) 0.5149(4) 0.0210(12) Uani 1 1 d . . . . .
C17 C 0.7298(5) 0.3300(5) 0.4844(3) 0.0216(12) Uani 1 1 d . . . . .
C18 C 0.7072(5) 0.2272(5) 0.5015(3) 0.0225(12) Uani 1 1 d . . . . .
C19 C 0.6279(5) 0.1929(5) 0.5502(4) 0.0267(13) Uani 1 1 d . . . . .
H19 H 0.589244 0.241396 0.573795 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6062(6) 0.0917(5) 0.5639(4) 0.0345(15) Uani 1 1 d . . . . .
H20 H 0.552048 0.070781 0.596303 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6624(5) 0.0183(5) 0.5310(4) 0.0350(16) Uani 1 1 d . . . . .
H21 H 0.645708 -0.052127 0.540551 0.042 Uiso 1 1 calc R . . . .
C22 C 0.7407(5) 0.0477(5) 0.4855(4) 0.0301(14) Uani 1 1 d . . . . .
H22 H 0.778876 -0.002801 0.464107 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7672(5) 0.1518(5) 0.4691(3) 0.0245(13) Uani 1 1 d . . . . .
C24 C 0.8491(5) 0.1842(5) 0.4253(4) 0.0328(15) Uani 1 1 d . . . . .
H24 H 0.888634 0.134642 0.404263 0.039 Uiso 1 1 calc R . . . .
C25 C 0.8761(5) 0.2874(6) 0.4110(4) 0.0315(15) Uani 1 1 d . . . . .
C26 C 0.9641(6) 0.3214(6) 0.3698(4) 0.0421(18) Uani 1 1 d . . . . .
H26 H 1.005482 0.272721 0.349807 0.050 Uiso 1 1 calc R . . . .
C27 C 0.9899(6) 0.4219(7) 0.3585(5) 0.048(2) Uani 1 1 d . . . . .
H27 H 1.050576 0.443498 0.332159 0.057 Uiso 1 1 calc R . . . .
C28 C 0.9270(6) 0.4960(7) 0.3856(4) 0.0459(19) Uani 1 1 d . . . . .
H28 H 0.945533 0.566493 0.376916 0.055 Uiso 1 1 calc R . . . .
C29 C 0.8405(5) 0.4661(5) 0.4240(4) 0.0339(15) Uani 1 1 d . . . . .
H29 H 0.797998 0.515763 0.440742 0.041 Uiso 1 1 calc R . . . .
C30 C 0.8129(5) 0.3617(5) 0.4394(3) 0.0250(13) Uani 1 1 d . . . . .
C31 C 0.5849(4) 0.6774(4) 0.3350(3) 0.0172(11) Uani 1 1 d . . . . .
C32 C 0.6046(5) 0.7849(4) 0.3574(3) 0.0200(12) Uani 1 1 d . . . . .
H32 H 0.580761 0.811494 0.405615 0.024 Uiso 1 1 calc R . . . .
C33 C 0.6570(5) 0.8519(4) 0.3118(3) 0.0212(12) Uani 1 1 d . . . . .
H33 H 0.667862 0.923916 0.329045 0.025 Uiso 1 1 calc R . . . .
C34 C 0.6954(5) 0.8181(4) 0.2402(3) 0.0191(11) Uani 1 1 d . . . . .
C35 C 0.7631(5) 0.8936(4) 0.1988(3) 0.0201(12) Uani 1 1 d . . . . .
C36 C 0.7234(5) 0.9204(4) 0.1195(3) 0.0217(12) Uani 1 1 d . . . . .
C37 C 0.6183(5) 0.8733(5) 0.0703(4) 0.0287(14) Uani 1 1 d . . . . .
H37 H 0.574181 0.819787 0.091148 0.034 Uiso 1 1 calc R . . . .
C38 C 0.5796(6) 0.9041(6) -0.0070(4) 0.0366(16) Uani 1 1 d . . . . .
H38 H 0.509733 0.871188 -0.039374 0.044 Uiso 1 1 calc R . . . .
C39 C 0.6431(6) 0.9838(6) -0.0380(4) 0.0405(17) Uani 1 1 d . . . . .
H39 H 0.615416 1.004762 -0.091226 0.049 Uiso 1 1 calc R . . . .
C40 C 0.7414(6) 1.0307(5) 0.0058(4) 0.0340(15) Uani 1 1 d . . . . .
H40 H 0.781867 1.085497 -0.016337 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7877(5) 1.0007(4) 0.0854(4) 0.0252(13) Uani 1 1 d . . . . .
C42 C 0.8907(5) 1.0492(5) 0.1317(4) 0.0268(13) Uani 1 1 d . . . . .
H42 H 0.932384 1.103054 0.109352 0.032 Uiso 1 1 calc R . . . .
C43 C 0.9338(5) 1.0208(5) 0.2094(4) 0.0261(13) Uani 1 1 d . . . . .
C44 C 1.0415(6) 1.0679(5) 0.2554(4) 0.0374(16) Uani 1 1 d . . . . .
H44 H 1.084094 1.121094 0.233143 0.045 Uiso 1 1 calc R . . . .
C45 C 1.0831(6) 1.0375(6) 0.3300(4) 0.0397(17) Uani 1 1 d . . . . .
H45 H 1.154631 1.069717 0.360008 0.048 Uiso 1 1 calc R . . . .
C46 C 1.0209(6) 0.9575(5) 0.3645(4) 0.0366(16) Uani 1 1 d . . . . .
H46 H 1.052173 0.935545 0.416565 0.044 Uiso 1 1 calc R . . . .
C47 C 0.9183(5) 0.9127(5) 0.3240(4) 0.0252(13) Uani 1 1 d . . . . .
H47 H 0.877329 0.860947 0.348776 0.030 Uiso 1 1 calc R . . . .
C48 C 0.8695(5) 0.9414(4) 0.2443(3) 0.0209(12) Uani 1 1 d . . . . .
C49 C 0.6765(5) 0.7130(4) 0.2171(3) 0.0186(11) Uani 1 1 d . . . . .
H49 H 0.700505 0.687915 0.168438 0.022 Uiso 1 1 calc R . . . .
C50 C 0.6226(4) 0.6406(4) 0.2631(3) 0.0176(11) Uani 1 1 d . . . . .
C51 C 0.6249(5) 0.5339(4) 0.2395(3) 0.0219(12) Uani 1 1 d . . . . .
H51 H 0.657726 0.519247 0.192584 0.026 Uiso 1 1 calc R . . . .
C52 C 0.6182(5) 0.3596(4) 0.2513(3) 0.0225(12) Uani 1 1 d . . . . .
C53 C 0.7144(5) 0.3505(5) 0.2217(4) 0.0286(14) Uani 1 1 d . . . . .
H53 H 0.763803 0.410783 0.216017 0.034 Uiso 1 1 calc R . . . .
C54 C 0.7398(6) 0.2523(5) 0.1998(4) 0.0366(16) Uani 1 1 d . . . . .
H54 H 0.804730 0.246782 0.177626 0.044 Uiso 1 1 calc R . . . .
C55 C 0.6721(6) 0.1659(5) 0.2103(4) 0.0333(15) Uani 1 1 d . . . . .
H55 H 0.690700 0.100214 0.195543 0.040 Uiso 1 1 calc R . . . .
C56 C 0.5762(5) 0.1710(4) 0.2420(3) 0.0256(13) Uani 1 1 d . . . . .
C57 C 0.5010(6) 0.0840(5) 0.2526(4) 0.0319(15) Uani 1 1 d . . . . .
H57 H 0.516207 0.016637 0.239077 0.038 Uiso 1 1 calc R . . . .
C58 C 0.4066(6) 0.0954(5) 0.2819(4) 0.0327(15) Uani 1 1 d . . . . .
H58 H 0.355344 0.036866 0.288432 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3872(6) 0.1957(5) 0.3023(4) 0.0321(15) Uani 1 1 d . . . . .
H59 H 0.321459 0.203369 0.322838 0.039 Uiso 1 1 calc R . . . .
C60 C 0.5481(5) 0.2691(4) 0.2627(3) 0.0215(12) Uani 1 1 d . . . . .
C61 C 0.2501(5) 0.3068(5) 0.4614(4) 0.0346(15) Uani 1 1 d . . . . .
H61A H 0.202358 0.349266 0.429225 0.052 Uiso 1 1 calc GR . . . .
H61B H 0.241817 0.313414 0.520012 0.052 Uiso 1 1 calc GR . . . .
H61C H 0.228117 0.234351 0.437884 0.052 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3154(5) 0.8240(3) 0.1954(2) 0.1438(19) Uani 1 1 d . . . . .
Cl2 Cl 0.3475(2) 0.7092(3) 0.0433(3) 0.1247(15) Uani 1 1 d . . . . .
C62 C 0.3588(11) 0.7204(14) 0.1542(9) 0.131(6) Uani 1 1 d . . . . .
H62A H 0.315356 0.657697 0.169098 0.157 Uiso 1 1 calc R . . . .
H62B H 0.437914 0.721993 0.180648 0.157 Uiso 1 1 calc R . . . .
O7 O 0.6032(9) 0.5808(9) -0.0184(8) 0.165(5) Uani 1 1 d . . . . .
H7A H 0.565650 0.524219 -0.047143 0.248 Uiso 1 1 d R . . . .
H7B H 0.670150 0.570780 0.002987 0.248 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'
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
O1 Dy1 O2 86.52(14) . . ?
O1 Dy1 O3 134.73(13) . . ?
O1 Dy1 O4 82.64(14) . . ?
O1 Dy1 O5 78.04(14) . 2_666 ?
O1 Dy1 O6 133.68(13) . . ?
O1 Dy1 N1 136.44(14) . . ?
O1 Dy1 N2 72.21(13) . . ?
O1 Dy1 C1 110.44(16) . . ?
O2 Dy1 O3 54.20(14) . . ?
O2 Dy1 O6 127.38(14) . . ?
O2 Dy1 N1 91.73(15) . . ?
O2 Dy1 N2 79.26(14) . . ?
O2 Dy1 C1 27.31(16) . . ?
O3 Dy1 O6 73.81(13) . . ?
O3 Dy1 N1 73.07(15) . . ?
O3 Dy1 N2 114.77(14) . . ?
O3 Dy1 C1 27.02(16) . . ?
O4 Dy1 O2 160.68(14) . . ?
O4 Dy1 O3 141.27(14) . . ?
O4 Dy1 O5 114.79(13) . 2_666 ?
O4 Dy1 O6 70.85(14) . . ?
O4 Dy1 N1 85.26(15) . . ?
O4 Dy1 N2 82.21(14) . . ?
O4 Dy1 C1 166.67(16) . . ?
O5 Dy1 O2 78.21(13) 2_666 . ?
O5 Dy1 O3 73.03(14) 2_666 . ?
O5 Dy1 O6 79.65(13) 2_666 . ?
O5 Dy1 N1 143.94(16) 2_666 . ?
O5 Dy1 N2 143.46(14) 2_666 . ?
O5 Dy1 C1 71.87(15) 2_666 . ?
O6 Dy1 N1 79.48(14) . . ?
O6 Dy1 N2 136.71(13) . . ?
O6 Dy1 C1 100.19(16) . . ?
N1 Dy1 N2 64.74(15) . . ?
N1 Dy1 C1 83.33(16) . . ?
N2 Dy1 C1 99.04(15) . . ?
C31 O1 Dy1 137.0(3) . . ?
C1 O2 Dy1 91.8(3) . . ?
C1 O3 Dy1 92.0(4) . . ?
C16 O4 Dy1 174.2(4) . . ?
C16 O5 Dy1 115.9(4) . 2_666 ?
Dy1 O6 H6 116(4) . . ?
C61 O6 Dy1 129.0(4) . . ?
C61 O6 H6 105(4) . . ?
C59 N1 Dy1 121.4(4) . . ?
C59 N1 C60 118.0(5) . . ?
C60 N1 Dy1 119.4(4) . . ?
C51 N2 Dy1 125.0(3) . . ?
C51 N2 C52 116.6(5) . . ?
C52 N2 Dy1 117.6(4) . . ?
O2 C1 Dy1 60.9(3) . . ?
O2 C1 C2 120.2(5) . . ?
O3 C1 Dy1 61.0(3) . . ?
O3 C1 O2 121.4(5) . . ?
O3 C1 C2 118.4(6) . . ?
C2 C1 Dy1 172.1(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C15 120.3(6) . . ?
C15 C2 C1 119.2(5) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 C8 119.9(5) . . ?
C8 C3 C4 118.4(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(7) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 118.8(6) . . ?
C9 C8 C3 119.1(6) . . ?
C9 C8 C7 122.1(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 122.0(6) . . ?
C9 C10 C15 119.4(6) . . ?
C15 C10 C11 118.6(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C2 C15 C10 119.5(5) . . ?
C2 C15 C14 122.0(6) . . ?
C10 C15 C14 118.5(5) . . ?
O4 C16 C17 118.3(5) . . ?
O5 C16 O4 123.1(5) . . ?
O5 C16 C17 118.6(5) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C30 121.1(5) . . ?
C30 C17 C16 120.3(5) . . ?
C17 C18 C19 122.9(5) . . ?
C17 C18 C23 119.4(5) . . ?
C19 C18 C23 117.7(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 118.2(5) . . ?
C24 C23 C18 118.9(6) . . ?
C24 C23 C22 122.9(5) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(5) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 122.2(6) . . ?
C24 C25 C30 118.9(6) . . ?
C26 C25 C30 118.9(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C17 C30 C25 119.3(6) . . ?
C17 C30 C29 122.3(5) . . ?
C29 C30 C25 118.4(5) . . ?
O1 C31 C32 120.4(4) . . ?
O1 C31 C50 122.2(5) . . ?
C32 C31 C50 117.4(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.2(5) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.7(5) . . ?
C49 C34 C33 116.8(5) . . ?
C49 C34 C35 123.3(5) . . ?
C36 C35 C34 122.1(5) . . ?
C36 C35 C48 120.0(5) . . ?
C48 C35 C34 117.9(5) . . ?
C35 C36 C37 122.4(6) . . ?
C35 C36 C41 119.9(5) . . ?
C37 C36 C41 117.7(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 118.5(6) . . ?
C42 C41 C36 119.5(5) . . ?
C42 C41 C40 122.0(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 C48 119.3(6) . . ?
C44 C43 C48 119.3(6) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(6) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.5(6) . . ?
C48 C47 H47 119.3 . . ?
C35 C48 C43 119.7(5) . . ?
C35 C48 C47 122.8(5) . . ?
C47 C48 C43 117.4(5) . . ?
C34 C49 H49 118.7 . . ?
C34 C49 C50 122.7(5) . . ?
C50 C49 H49 118.7 . . ?
C31 C50 C49 119.0(5) . . ?
C31 C50 C51 124.3(5) . . ?
C49 C50 C51 116.1(4) . . ?
N2 C51 C50 127.0(5) . . ?
N2 C51 H51 116.5 . . ?
C50 C51 H51 116.5 . . ?
C53 C52 N2 123.8(5) . . ?
C53 C52 C60 119.1(5) . . ?
C60 C52 N2 117.1(5) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(6) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 124.1(5) . . ?
C55 C56 C60 119.0(6) . . ?
C57 C56 C60 116.8(6) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(5) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.3(6) . . ?
C59 C58 H58 120.8 . . ?
N1 C59 C58 123.9(6) . . ?
N1 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
N1 C60 C52 118.0(5) . . ?
N1 C60 C56 122.3(6) . . ?
C52 C60 C56 119.7(5) . . ?
O6 C61 H61A 109.5 . . ?
O6 C61 H61B 109.5 . . ?
O6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl1 C62 Cl2 115.8(7) . . ?
Cl1 C62 H62A 108.3 . . ?
Cl1 C62 H62B 108.3 . . ?
Cl2 C62 H62A 108.3 . . ?
Cl2 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
H7A O7 H7B 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 O1 2.254(4) . ?
Dy1 O2 2.410(4) . ?
Dy1 O3 2.413(4) . ?
Dy1 O4 2.265(4) . ?
Dy1 O5 2.390(4) 2_666 ?
Dy1 O6 2.421(4) . ?
Dy1 N1 2.515(4) . ?
Dy1 N2 2.536(4) . ?
Dy1 C1 2.757(6) . ?
O1 C31 1.314(7) . ?
O2 C1 1.266(7) . ?
O3 C1 1.253(7) . ?
O4 C16 1.255(7) . ?
O5 C16 1.251(7) . ?
O6 H6 0.91(7) . ?
O6 C61 1.430(7) . ?
N1 C59 1.320(8) . ?
N1 C60 1.372(7) . ?
N2 C51 1.291(7) . ?
N2 C52 1.418(7) . ?
C1 C2 1.492(8) . ?
C2 C3 1.404(8) . ?
C2 C15 1.409(8) . ?
C3 C4 1.429(9) . ?
C3 C8 1.418(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(10) . ?
C6 H6A 0.9500 . ?
C6 C7 1.341(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(9) . ?
C8 C9 1.397(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(9) . ?
C10 C11 1.437(9) . ?
C10 C15 1.426(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.430(8) . ?
C16 C17 1.516(7) . ?
C17 C18 1.399(8) . ?
C17 C30 1.403(8) . ?
C18 C19 1.419(8) . ?
C18 C23 1.446(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(9) . ?
C23 C24 1.381(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(10) . ?
C25 C26 1.420(9) . ?
C25 C30 1.437(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.349(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.426(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.418(9) . ?
C31 C32 1.407(7) . ?
C31 C50 1.418(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(7) . ?
C34 C35 1.488(8) . ?
C34 C49 1.380(7) . ?
C35 C36 1.387(8) . ?
C35 C48 1.416(8) . ?
C36 C37 1.422(8) . ?
C36 C41 1.438(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.328(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.428(8) . ?
C41 C42 1.391(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(9) . ?
C43 C44 1.429(9) . ?
C43 C48 1.436(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.343(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.426(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.344(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.431(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.424(8) . ?
C50 C51 1.432(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(8) . ?
C52 C60 1.414(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.407(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.352(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(9) . ?
C56 C57 1.409(9) . ?
C56 C60 1.416(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.364(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(8) . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 C62 1.674(16) . ?
Cl2 C62 1.781(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O7 H7A 0.8702 . ?
O7 H7B 0.8700 . ?
