#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:58:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707705.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_7707705
loop_
_publ_author_name
'Jiao, Yushu'
'Sarwar, Sidra'
'Sanz, Sergio'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Campbell, Cameron L.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
'Kögerler, Paul'
_publ_section_title
;
 Exploiting complementary ligands for the construction of square
 antiprismatic monometallic lanthanide SMMs.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9648
_journal_page_last               9654
_journal_paper_doi               10.1039/d1dt00359c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H72 Dy O8, C2 H3 N, C16 H36 N'
_chemical_formula_sum            'C74 H111 Dy N2 O8'
_chemical_formula_weight         1319.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.3390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8297(6)
_cell_length_b                   16.0808(4)
_cell_length_c                   21.0550(5)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.77
_cell_volume                     6963.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex III (Bruker)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95871
_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         27.110
_diffrn_reflns_theta_min         2.770
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0370 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.9073.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         15176
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0393
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14735
_reflns_number_total             15176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt00359c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7707703--7707706.cif.'
_cod_original_cell_volume        6963.3(3)
_cod_database_code               7707705
_shelx_shelxl_version_number     2014/7
_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   0.806
_shelx_estimated_absorpt_t_min   0.661
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.510(6)
 0.490(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,
 H72B), C73(H73A,H73B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C49(H49), C54(H54)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C),
 C74(H74A,H74B,H74C)
;
_olex2_submission_original_sample_id TBC4OMe2DyAcac
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35744(13) 0.42876(19) 0.34953(15) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.32217(14) 0.48997(19) 0.29764(15) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.2815 0.5070 0.2914 0.019 Uiso 1 1 calc R U . . .
C3 C 0.34425(14) 0.52727(19) 0.25441(15) 0.0160(6) Uani 1 1 d . . . . .
C4 C 0.40303(14) 0.49868(18) 0.26329(15) 0.0150(6) Uani 1 1 d . . . . .
H4 H 0.4188 0.5220 0.2338 0.018 Uiso 1 1 calc R U . . .
C5 C 0.43934(13) 0.43707(19) 0.31401(15) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.41843(14) 0.40238(18) 0.35989(15) 0.0137(6) Uani 1 1 d . . . . .
C7 C 0.50372(14) 0.40730(18) 0.32386(15) 0.0153(6) Uani 1 1 d . . . . .
H7A H 0.5055 0.4206 0.2790 0.018 Uiso 1 1 calc R U . . .
H7B H 0.5065 0.3461 0.3300 0.018 Uiso 1 1 calc R U . . .
C8 C 0.56154(13) 0.44710(19) 0.39002(15) 0.0139(5) Uani 1 1 d . . . . .
C9 C 0.57533(13) 0.53136(18) 0.38791(15) 0.0140(5) Uani 1 1 d . . . . .
H9 H 0.5487 0.5621 0.3443 0.017 Uiso 1 1 calc R U . . .
C10 C 0.62675(13) 0.57183(19) 0.44759(16) 0.0151(6) Uani 1 1 d . . . . .
C11 C 0.66207(14) 0.52579(18) 0.51221(16) 0.0136(5) Uani 1 1 d . . . . .
H11 H 0.6965 0.5523 0.5541 0.016 Uiso 1 1 calc R U . . .
C12 C 0.64882(13) 0.44245(19) 0.51778(15) 0.0134(5) Uani 1 1 d . . . . .
C13 C 0.60006(14) 0.40303(17) 0.45487(16) 0.0135(6) Uani 1 1 d . . . . .
C14 C 0.68292(13) 0.39888(18) 0.59207(15) 0.0137(6) Uani 1 1 d . . . . .
H14A H 0.6759 0.3381 0.5847 0.016 Uiso 1 1 calc R U . . .
H14B H 0.7303 0.4094 0.6166 0.016 Uiso 1 1 calc R U . . .
C15 C 0.65742(13) 0.42958(19) 0.64075(15) 0.0139(6) Uani 1 1 d . . . . .
C16 C 0.68994(13) 0.49221(19) 0.69262(15) 0.0148(6) Uani 1 1 d . . . . .
H16 H 0.7291 0.5140 0.6978 0.018 Uiso 1 1 calc R U . . .
C17 C 0.66720(14) 0.52386(18) 0.73708(15) 0.0147(6) Uani 1 1 d . . . . .
C18 C 0.61028(14) 0.48866(19) 0.72897(15) 0.0147(5) Uani 1 1 d . . . . .
H18 H 0.5945 0.5077 0.7598 0.018 Uiso 1 1 calc R U . . .
C19 C 0.57583(13) 0.42683(18) 0.67753(14) 0.0122(5) Uani 1 1 d . . . . .
C20 C 0.59849(13) 0.39750(18) 0.63087(15) 0.0127(5) Uani 1 1 d . . . . .
C21 C 0.51239(13) 0.39350(19) 0.66768(15) 0.0134(5) Uani 1 1 d . . . . .
H21A H 0.5101 0.3327 0.6593 0.016 Uiso 1 1 calc R U . . .
H21B H 0.5107 0.4036 0.7131 0.016 Uiso 1 1 calc R U . . .
C22 C 0.45484(13) 0.43515(18) 0.60315(15) 0.0128(5) Uani 1 1 d . . . . .
C23 C 0.44023(13) 0.51824(18) 0.60749(15) 0.0145(5) Uani 1 1 d . . . . .
H23 H 0.4642 0.5464 0.6532 0.017 Uiso 1 1 calc R U . . .
C24 C 0.39185(14) 0.56165(18) 0.54743(16) 0.0147(5) Uani 1 1 d . . . . .
C25 C 0.35771(14) 0.5192(2) 0.48061(16) 0.0162(6) Uani 1 1 d . . . . .
H25 H 0.3255 0.5480 0.4385 0.019 Uiso 1 1 calc R U . . .
C26 C 0.36962(13) 0.43530(19) 0.47407(15) 0.0138(5) Uani 1 1 d . . . . .
C27 C 0.41694(13) 0.39382(19) 0.53611(15) 0.0129(5) Uani 1 1 d . . . . .
C28 C 0.33405(14) 0.3937(2) 0.39901(16) 0.0163(6) Uani 1 1 d . . . . .
H28A H 0.3420 0.3330 0.4047 0.020 Uiso 1 1 calc R U . . .
H28B H 0.2867 0.4031 0.3763 0.020 Uiso 1 1 calc R U . . .
C29 C 0.30411(15) 0.59720(18) 0.20134(16) 0.0218(6) Uani 1 1 d . . . . .
C30 C 0.23822(14) 0.56290(18) 0.14156(15) 0.0326(6) Uani 1 1 d . . . . .
H30A H 0.2451 0.5220 0.1117 0.049 Uiso 1 1 calc R U . . .
H30B H 0.2114 0.6086 0.1101 0.049 Uiso 1 1 calc R U . . .
H30C H 0.2161 0.5363 0.1648 0.049 Uiso 1 1 calc R U . . .
C31 C 0.33862(15) 0.63696(19) 0.16483(18) 0.0359(7) Uani 1 1 d . . . . .
H31A H 0.3810 0.6582 0.2027 0.054 Uiso 1 1 calc R U . . .
H31B H 0.3122 0.6829 0.1333 0.054 Uiso 1 1 calc R U . . .
H31C H 0.3448 0.5953 0.1349 0.054 Uiso 1 1 calc R U . . .
C32 C 0.29151(13) 0.66533(16) 0.24436(16) 0.0280(5) Uani 1 1 d . . . . .
H32A H 0.2656 0.6421 0.2644 0.042 Uiso 1 1 calc R U . . .
H32B H 0.2678 0.7115 0.2112 0.042 Uiso 1 1 calc R U . . .
H32C H 0.3331 0.6856 0.2848 0.042 Uiso 1 1 calc R U . . .
C33 C 0.64507(14) 0.66269(18) 0.44471(16) 0.0188(6) Uani 1 1 d . . . . .
C34 C 0.59553(16) 0.70602(17) 0.37355(17) 0.0308(7) Uani 1 1 d . . . . .
H34A H 0.5945 0.6784 0.3315 0.046 Uiso 1 1 calc R U . . .
H34B H 0.6079 0.7644 0.3751 0.046 Uiso 1 1 calc R U . . .
H34C H 0.5524 0.7030 0.3684 0.046 Uiso 1 1 calc R U . . .
C35 C 0.71156(15) 0.66418(18) 0.4502(2) 0.0398(7) Uani 1 1 d . . . . .
H35A H 0.7442 0.6397 0.4972 0.060 Uiso 1 1 calc R U . . .
H35B H 0.7236 0.7218 0.4475 0.060 Uiso 1 1 calc R U . . .
H35C H 0.7095 0.6321 0.4095 0.060 Uiso 1 1 calc R U . . .
C36 C 0.64899(16) 0.71172(16) 0.50946(16) 0.0332(6) Uani 1 1 d . . . . .
H36A H 0.6064 0.7114 0.5059 0.050 Uiso 1 1 calc R U . . .
H36B H 0.6619 0.7692 0.5079 0.050 Uiso 1 1 calc R U . . .
H36C H 0.6812 0.6858 0.5559 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6334(2) 0.2705(3) 0.4411(3) 0.0201(7) Uani 1 1 d . . . . .
H37A H 0.6248 0.2844 0.3916 0.030 Uiso 1 1 calc R U . . .
H37B H 0.6257 0.2110 0.4434 0.030 Uiso 1 1 calc R U . . .
H37C H 0.6787 0.2837 0.4773 0.030 Uiso 1 1 calc R U . . .
C38 C 0.69938(13) 0.59695(17) 0.79034(15) 0.0177(6) Uani 1 1 d . . . . .
C39 C 0.76411(14) 0.62154(18) 0.79697(16) 0.0310(6) Uani 1 1 d . . . . .
H39A H 0.7937 0.5738 0.8146 0.047 Uiso 1 1 calc R U . . .
H39B H 0.7834 0.6676 0.8319 0.047 Uiso 1 1 calc R U . . .
H39C H 0.7567 0.6389 0.7487 0.047 Uiso 1 1 calc R U . . .
C40 C 0.71276(12) 0.57449(15) 0.86758(13) 0.0215(5) Uani 1 1 d . . . . .
H40A H 0.6720 0.5584 0.8650 0.032 Uiso 1 1 calc R U . . .
H40B H 0.7314 0.6227 0.9001 0.032 Uiso 1 1 calc R U . . .
H40C H 0.7435 0.5280 0.8870 0.032 Uiso 1 1 calc R U . . .
C41 C 0.65354(14) 0.67201(15) 0.76193(15) 0.0321(6) Uani 1 1 d . . . . .
H41A H 0.6449 0.6870 0.7127 0.048 Uiso 1 1 calc R U . . .
H41B H 0.6738 0.7192 0.7953 0.048 Uiso 1 1 calc R U . . .
H41C H 0.6125 0.6579 0.7596 0.048 Uiso 1 1 calc R U . . .
C42 C 0.37685(15) 0.65290(19) 0.55601(16) 0.0199(6) Uani 1 1 d . . . . .
C43 C 0.43990(15) 0.70354(17) 0.59502(18) 0.0305(6) Uani 1 1 d . . . . .
H43A H 0.4682 0.6809 0.6444 0.046 Uiso 1 1 calc R U . . .
H43B H 0.4296 0.7617 0.5989 0.046 Uiso 1 1 calc R U . . .
H43C H 0.4622 0.7004 0.5667 0.046 Uiso 1 1 calc R U . . .
C44 C 0.34375(17) 0.65459(17) 0.6024(2) 0.0387(7) Uani 1 1 d . . . . .
H44A H 0.3037 0.6217 0.5779 0.058 Uiso 1 1 calc R U . . .
H44B H 0.3333 0.7121 0.6078 0.058 Uiso 1 1 calc R U . . .
H44C H 0.3731 0.6310 0.6511 0.058 Uiso 1 1 calc R U . . .
C45 C 0.33178(14) 0.69432(16) 0.48189(16) 0.0309(6) Uani 1 1 d . . . . .
H45A H 0.3514 0.6910 0.4507 0.046 Uiso 1 1 calc R U . . .
H45B H 0.3254 0.7528 0.4898 0.046 Uiso 1 1 calc R U . . .
H45C H 0.2897 0.6657 0.4576 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3861(3) 0.2585(2) 0.5467(3) 0.0198(10) Uani 1 1 d . . . . .
H46A H 0.3986 0.2652 0.5984 0.030 Uiso 1 1 calc R U . . .
H46B H 0.3907 0.2000 0.5370 0.030 Uiso 1 1 calc R U . . .
H46C H 0.3408 0.2758 0.5152 0.030 Uiso 1 1 calc R U . . .
C47 C 0.30033(16) 0.1572(2) 0.33318(19) 0.0298(8) Uani 1 1 d . . . . .
H47A H 0.2764 0.1565 0.2793 0.045 Uiso 1 1 calc R U . . .
H47B H 0.2851 0.2037 0.3506 0.045 Uiso 1 1 calc R U . . .
H47C H 0.2930 0.1048 0.3517 0.045 Uiso 1 1 calc R U . . .
C48 C 0.37217(15) 0.1675(2) 0.36101(17) 0.0210(7) Uani 1 1 d . . . . .
C49 C 0.39398(16) 0.1613(2) 0.31017(17) 0.0236(7) Uani 1 1 d . . . . .
H49 H 0.3625 0.1537 0.2597 0.028 Uiso 1 1 calc R U . . .
C50 C 0.45926(16) 0.1657(2) 0.32998(17) 0.0213(6) Uani 1 1 d . . . . .
C51 C 0.47692(18) 0.1520(2) 0.27086(18) 0.0321(8) Uani 1 1 d . . . . .
H51A H 0.4940 0.0955 0.2751 0.048 Uiso 1 1 calc R U . . .
H51B H 0.5101 0.1924 0.2771 0.048 Uiso 1 1 calc R U . . .
H51C H 0.4381 0.1591 0.2222 0.048 Uiso 1 1 calc R U . . .
C52 C 0.71873(16) 0.1696(2) 0.6541(2) 0.0283(7) Uani 1 1 d . . . . .
H52A H 0.7359 0.2253 0.6729 0.042 Uiso 1 1 calc R U . . .
H52B H 0.7284 0.1548 0.6155 0.042 Uiso 1 1 calc R U . . .
H52C H 0.7391 0.1292 0.6943 0.042 Uiso 1 1 calc R U . . .
C53 C 0.64609(15) 0.16919(19) 0.62265(17) 0.0182(6) Uani 1 1 d . . . . .
C54 C 0.62277(15) 0.1565(2) 0.67134(17) 0.0209(7) Uani 1 1 d . . . . .
H54 H 0.6536 0.1499 0.7222 0.025 Uiso 1 1 calc R U . . .
C55 C 0.55687(15) 0.15316(19) 0.64910(16) 0.0181(6) Uani 1 1 d . . . . .
C56 C 0.53744(17) 0.1345(2) 0.70591(18) 0.0270(7) Uani 1 1 d . . . . .
H56A H 0.5764 0.1217 0.7532 0.040 Uiso 1 1 calc R U . . .
H56B H 0.5079 0.0868 0.6897 0.040 Uiso 1 1 calc R U . . .
H56C H 0.5155 0.1831 0.7116 0.040 Uiso 1 1 calc R U . . .
C57 C 0.5123(2) 0.54740(14) 0.5030(2) 0.0198(7) Uani 1 1 d . . . . .
H57A H 0.4904 0.4967 0.4761 0.030 Uiso 1 1 calc R U . . .
H57B H 0.5089 0.5515 0.5475 0.030 Uiso 1 1 calc R U . . .
H57C H 0.5582 0.5455 0.5170 0.030 Uiso 1 1 calc R U . . .
C58 C 0.48129(13) 0.61982(15) 0.45625(16) 0.0250(5) Uani 1 1 d . . . . .
C59 C 0.54672(13) -0.00334(15) 0.46982(16) 0.0200(5) Uani 1 1 d . . . . .
H59A H 0.5200 0.0361 0.4296 0.024 Uiso 1 1 calc R U . . .
H59B H 0.5709 0.0293 0.5158 0.024 Uiso 1 1 calc R U . . .
C60 C 0.59537(14) -0.04431(17) 0.45335(16) 0.0219(6) Uani 1 1 d . . . . .
H60A H 0.5718 -0.0768 0.4073 0.026 Uiso 1 1 calc R U . . .
H60B H 0.6231 -0.0831 0.4937 0.026 Uiso 1 1 calc R U . . .
C61 C 0.63802(15) 0.0206(2) 0.44538(18) 0.0250(7) Uani 1 1 d . . . . .
H61A H 0.6104 0.0584 0.4041 0.030 Uiso 1 1 calc R U . . .
H61B H 0.6605 0.0542 0.4909 0.030 Uiso 1 1 calc R U . . .
C62 C 0.68824(16) -0.0200(2) 0.4311(2) 0.0313(8) Uani 1 1 d . . . . .
H62A H 0.6661 -0.0525 0.3855 0.047 Uiso 1 1 calc R U . . .
H62B H 0.7161 -0.0568 0.4723 0.047 Uiso 1 1 calc R U . . .
H62C H 0.7149 0.0231 0.4263 0.047 Uiso 1 1 calc R U . . .
C63 C 0.53937(14) -0.11633(17) 0.54693(15) 0.0183(6) Uani 1 1 d . . . . .
H63A H 0.5103 -0.1606 0.5464 0.022 Uiso 1 1 calc R U . . .
H63B H 0.5754 -0.1438 0.5444 0.022 Uiso 1 1 calc R U . . .
C64 C 0.56769(13) -0.07044(17) 0.61938(15) 0.0226(6) Uani 1 1 d . . . . .
H64A H 0.5324 -0.0422 0.6228 0.027 Uiso 1 1 calc R U . . .
H64B H 0.5984 -0.0274 0.6218 0.027 Uiso 1 1 calc R U . . .
C65 C 0.60280(14) -0.12993(18) 0.68333(16) 0.0250(6) Uani 1 1 d . . . . .
H65A H 0.6374 -0.1589 0.6791 0.030 Uiso 1 1 calc R U . . .
H65B H 0.5717 -0.1724 0.6811 0.030 Uiso 1 1 calc R U . . .
C66 C 0.63297(15) -0.08515(19) 0.75732(16) 0.0303(6) Uani 1 1 d . . . . .
H66A H 0.6647 -0.0443 0.7604 0.046 Uiso 1 1 calc R U . . .
H66B H 0.6547 -0.1257 0.7972 0.046 Uiso 1 1 calc R U . . .
H66C H 0.5988 -0.0567 0.7619 0.046 Uiso 1 1 calc R U . . .
C67 C 0.45087(13) -0.01017(16) 0.48378(15) 0.0204(5) Uani 1 1 d . . . . .
H67A H 0.4738 0.0342 0.5205 0.024 Uiso 1 1 calc R U . . .
H67B H 0.4230 0.0171 0.4356 0.024 Uiso 1 1 calc R U . . .
C68 C 0.40737(14) -0.05725(17) 0.50513(16) 0.0218(6) Uani 1 1 d . . . . .
H68A H 0.4342 -0.0950 0.5468 0.026 Uiso 1 1 calc R U . . .
H68B H 0.3758 -0.0915 0.4631 0.026 Uiso 1 1 calc R U . . .
C69 C 0.37070(15) 0.0037(2) 0.52722(18) 0.0247(6) Uani 1 1 d . . . . .
H69A H 0.4021 0.0427 0.5647 0.030 Uiso 1 1 calc R U . . .
H69B H 0.3398 0.0365 0.4837 0.030 Uiso 1 1 calc R U . . .
C70 C 0.33341(16) -0.0418(2) 0.55815(18) 0.0283(7) Uani 1 1 d . . . . .
H70A H 0.3042 -0.0829 0.5222 0.042 Uiso 1 1 calc R U . . .
H70B H 0.3079 -0.0017 0.5681 0.042 Uiso 1 1 calc R U . . .
H70C H 0.3642 -0.0702 0.6039 0.042 Uiso 1 1 calc R U . . .
C71 C 0.46825(14) -0.12184(18) 0.41267(16) 0.0206(6) Uani 1 1 d . . . . .
H71A H 0.5012 -0.1613 0.4152 0.025 Uiso 1 1 calc R U . . .
H71B H 0.4354 -0.1547 0.4174 0.025 Uiso 1 1 calc R U . . .
C72 C 0.43502(14) -0.08130(18) 0.33725(15) 0.0232(6) Uani 1 1 d . . . . .
H72A H 0.3995 -0.0447 0.3320 0.028 Uiso 1 1 calc R U . . .
H72B H 0.4667 -0.0467 0.3318 0.028 Uiso 1 1 calc R U . . .
C73 C 0.40758(16) -0.1478(2) 0.27798(16) 0.0289(6) Uani 1 1 d . . . . .
H73A H 0.3782 -0.1844 0.2858 0.035 Uiso 1 1 calc R U . . .
H73B H 0.4436 -0.1823 0.2820 0.035 Uiso 1 1 calc R U . . .
C74 C 0.37016(16) -0.1100(2) 0.20108(17) 0.0349(7) Uani 1 1 d . . . . .
H74A H 0.3525 -0.1546 0.1644 0.052 Uiso 1 1 calc R U . . .
H74B H 0.3995 -0.0753 0.1925 0.052 Uiso 1 1 calc R U . . .
H74C H 0.3344 -0.0758 0.1969 0.052 Uiso 1 1 calc R U . . .
Dy1 Dy 0.50889(2) 0.25378(2) 0.49251(2) 0.01225(3) Uani 1 1 d . . . . .
N1 N 0.45810(14) 0.67772(15) 0.42101(17) 0.0410(6) Uani 1 1 d . . . . .
N2 N 0.50140(15) -0.06341(11) 0.47835(13) 0.0186(6) Uani 1 1 d . . . . .
O1 O 0.45428(10) 0.34848(13) 0.41161(11) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.59063(10) 0.31801(13) 0.45707(11) 0.0144(4) Uani 1 1 d . . . . .
O3 O 0.56432(10) 0.34231(13) 0.57921(11) 0.0160(4) Uani 1 1 d . . . . .
O4 O 0.42754(9) 0.30900(13) 0.53111(10) 0.0134(4) Uani 1 1 d . . . . .
O5 O 0.40862(10) 0.17968(14) 0.42909(11) 0.0189(5) Uani 1 1 d . . . . .
O6 O 0.50637(10) 0.17816(13) 0.39453(11) 0.0190(4) Uani 1 1 d . . . . .
O7 O 0.61032(11) 0.18009(14) 0.55420(11) 0.0184(5) Uani 1 1 d . . . . .
O8 O 0.51038(10) 0.16392(13) 0.58351(11) 0.0183(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C6 119.8(3) . . ?
C2 C1 C28 121.1(3) . . ?
C6 C1 C28 119.1(3) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C29 119.3(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 C29 123.7(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 C7 121.5(3) . . ?
C6 C5 C7 117.7(3) . . ?
C5 C6 C1 117.8(3) . . ?
O1 C6 C1 120.7(3) . . ?
O1 C6 C5 121.5(3) . . ?
C5 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
C5 C7 C8 112.2(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C8 C7 119.8(3) . . ?
C13 C8 C7 121.8(3) . . ?
C13 C8 C9 118.3(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.9(3) . . ?
C9 C10 C33 123.1(3) . . ?
C11 C10 C33 120.0(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.7(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C14 120.2(3) . . ?
C13 C12 C14 121.5(3) . . ?
C8 C13 C12 121.3(3) . . ?
O2 C13 C8 119.7(3) . . ?
O2 C13 C12 119.1(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C12 110.9(2) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 C20 119.8(3) . . ?
C20 C15 C14 119.4(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C38 123.4(3) . . ?
C18 C17 C38 119.7(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 C21 121.0(2) . . ?
C20 C19 C21 119.3(2) . . ?
C15 C20 C19 118.4(3) . . ?
O3 C20 C15 121.5(3) . . ?
O3 C20 C19 120.1(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C19 110.8(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C27 117.7(3) . . ?
C27 C22 C21 121.7(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 117.6(3) . . ?
C23 C24 C42 120.3(3) . . ?
C25 C24 C42 122.1(3) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C28 119.5(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C28 121.8(3) . . ?
C22 C27 O4 119.3(2) . . ?
C26 C27 C22 121.5(3) . . ?
C26 C27 O4 119.2(2) . . ?
C1 C28 C26 110.2(2) . . ?
C1 C28 H28A 109.6 . . ?
C1 C28 H28B 109.6 . . ?
C26 C28 H28A 109.6 . . ?
C26 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C3 C29 C30 109.7(2) . . ?
C3 C29 C32 109.1(2) . . ?
C30 C29 C32 108.3(2) . . ?
C31 C29 C3 112.3(2) . . ?
C31 C29 C30 109.1(2) . . ?
C31 C29 C32 108.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C36 110.2(2) . . ?
C34 C33 C10 112.2(2) . . ?
C34 C33 C35 108.9(3) . . ?
C34 C33 C36 107.9(2) . . ?
C35 C33 C10 108.4(2) . . ?
C35 C33 C36 109.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
C39 C38 C17 111.9(2) . . ?
C39 C38 C40 107.7(2) . . ?
C39 C38 C41 108.6(2) . . ?
C40 C38 C17 110.7(2) . . ?
C41 C38 C17 108.9(2) . . ?
C41 C38 C40 109.0(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C24 110.2(2) . . ?
C43 C42 C44 109.2(3) . . ?
C44 C42 C24 108.4(2) . . ?
C45 C42 C24 112.3(2) . . ?
C45 C42 C43 108.0(2) . . ?
C45 C42 C44 108.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 118.5(3) . . ?
O5 C48 C47 116.9(3) . . ?
O5 C48 C49 124.6(3) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 C48 123.6(3) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 118.5(3) . . ?
O6 C50 C49 125.4(3) . . ?
O6 C50 C51 116.1(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C54 C53 C52 118.0(3) . . ?
O7 C53 C52 117.6(3) . . ?
O7 C53 C54 124.4(3) . . ?
C53 C54 H54 118.2 . . ?
C55 C54 C53 123.6(3) . . ?
C55 C54 H54 118.2 . . ?
C54 C55 C56 119.0(3) . . ?
O8 C55 C54 125.1(3) . . ?
O8 C55 C56 116.0(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
N1 C58 C57 178.3(4) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C60 C59 N2 114.8(2) . . ?
N2 C59 H59A 108.6 . . ?
N2 C59 H59B 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 C61 110.9(2) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C60 111.3(3) . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C64 C63 N2 115.7(2) . . ?
N2 C63 H63A 108.4 . . ?
N2 C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 C65 110.7(2) . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C64 C65 C66 111.9(2) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 H67A 108.5 . . ?
C68 C67 H67B 108.5 . . ?
C68 C67 N2 115.0(2) . . ?
N2 C67 H67A 108.5 . . ?
N2 C67 H67B 108.5 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
C67 C68 C69 110.4(2) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 C68 111.5(3) . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
C72 C71 N2 116.3(2) . . ?
N2 C71 H71A 108.2 . . ?
N2 C71 H71B 108.2 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 C71 109.8(2) . . ?
C73 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C72 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C72 C73 C74 111.8(3) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O1 Dy1 O2 74.73(7) . . ?
O1 Dy1 O4 76.07(7) . . ?
O1 Dy1 O5 82.92(8) . . ?
O1 Dy1 O6 86.28(8) . . ?
O1 Dy1 O7 144.58(8) . . ?
O1 Dy1 O8 144.90(8) . . ?
O3 Dy1 O1 93.98(5) . . ?
O3 Dy1 O2 75.88(7) . . ?
O3 Dy1 O4 75.27(7) . . ?
O3 Dy1 O5 144.51(8) . . ?
O3 Dy1 O6 144.07(8) . . ?
O3 Dy1 O7 81.33(8) . . ?
O3 Dy1 O8 88.04(8) . . ?
O4 Dy1 O2 136.90(4) . . ?
O5 Dy1 O2 135.65(7) . . ?
O5 Dy1 O4 69.65(7) . . ?
O5 Dy1 O7 120.43(4) . . ?
O5 Dy1 O8 75.60(7) . . ?
O6 Dy1 O2 69.54(7) . . ?
O6 Dy1 O4 138.62(7) . . ?
O6 Dy1 O5 71.25(7) . . ?
O6 Dy1 O7 78.08(7) . . ?
O6 Dy1 O8 111.84(6) . . ?
O7 Dy1 O2 70.07(7) . . ?
O7 Dy1 O4 134.70(7) . . ?
O8 Dy1 O2 139.00(7) . . ?
O8 Dy1 O4 70.59(7) . . ?
O8 Dy1 O7 70.36(7) . . ?
C59 N2 C67 106.59(16) . . ?
C63 N2 C59 110.4(2) . . ?
C63 N2 C67 110.9(2) . . ?
C63 N2 C71 107.73(16) . . ?
C71 N2 C59 110.9(2) . . ?
C71 N2 C67 110.3(2) . . ?
C6 O1 Dy1 176.4(2) . . ?
C13 O2 C37 111.6(3) . . ?
C13 O2 Dy1 123.52(16) . . ?
C37 O2 Dy1 124.8(2) . . ?
C20 O3 Dy1 178.4(2) . . ?
C27 O4 C46 111.3(3) . . ?
C27 O4 Dy1 123.07(16) . . ?
C46 O4 Dy1 125.6(2) . . ?
C48 O5 Dy1 129.3(2) . . ?
C50 O6 Dy1 129.4(2) . . ?
C53 O7 Dy1 126.95(19) . . ?
C55 O8 Dy1 127.27(19) . . ?
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
C1 C2 1.393(4) . ?
C1 C6 1.421(4) . ?
C1 C28 1.517(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 C4 1.394(4) . ?
C3 C29 1.532(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.407(4) . ?
C5 C7 1.518(4) . ?
C6 O1 1.314(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(4) . ?
C8 C9 1.400(4) . ?
C8 C13 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(4) . ?
C10 C11 1.397(4) . ?
C10 C33 1.535(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 C13 1.397(4) . ?
C12 C14 1.521(4) . ?
C13 O2 1.390(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.514(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 C18 1.398(4) . ?
C17 C38 1.536(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 C20 1.420(4) . ?
C19 C21 1.516(4) . ?
C20 O3 1.319(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C25 1.397(4) . ?
C24 C42 1.542(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(4) . ?
C26 C27 1.391(4) . ?
C26 C28 1.520(4) . ?
C27 O4 1.401(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(4) . ?
C29 C31 1.521(4) . ?
C29 C32 1.545(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.529(4) . ?
C33 C35 1.529(4) . ?
C33 C36 1.536(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 O2 1.443(5) . ?
C38 C39 1.529(4) . ?
C38 C40 1.534(4) . ?
C38 C41 1.532(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.532(4) . ?
C42 C44 1.534(4) . ?
C42 C45 1.530(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 O4 1.438(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.513(5) . ?
C48 C49 1.410(5) . ?
C48 O5 1.261(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(5) . ?
C50 C51 1.518(4) . ?
C50 O6 1.267(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.509(5) . ?
C53 C54 1.406(4) . ?
C53 O7 1.262(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(4) . ?
C55 C56 1.515(4) . ?
C55 O8 1.272(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.462(4) . ?
C58 N1 1.144(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.518(4) . ?
C59 N2 1.526(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.524(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.521(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.512(4) . ?
C63 N2 1.519(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.513(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.527(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.523(4) . ?
C67 N2 1.528(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.533(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.527(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.518(4) . ?
C71 N2 1.522(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.517(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.525(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Dy1 O1 2.162(2) . ?
Dy1 O2 2.624(2) . ?
Dy1 O3 2.161(2) . ?
Dy1 O4 2.607(2) . ?
Dy1 O5 2.385(2) . ?
Dy1 O6 2.369(2) . ?
Dy1 O7 2.400(2) . ?
Dy1 O8 2.386(2) . ?
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
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C3 C29 -177.0(3) . . . . ?
C2 C1 C6 C5 -3.0(4) . . . . ?
C2 C1 C6 O1 175.8(3) . . . . ?
C2 C1 C28 C26 -99.0(3) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C29 C30 -64.7(3) . . . . ?
C2 C3 C29 C31 173.8(3) . . . . ?
C2 C3 C29 C32 53.8(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C3 C4 C5 C7 -179.2(3) . . . . ?
C4 C3 C29 C30 116.3(3) . . . . ?
C4 C3 C29 C31 -5.2(4) . . . . ?
C4 C3 C29 C32 -125.2(3) . . . . ?
C4 C5 C6 C1 3.7(4) . . . . ?
C4 C5 C6 O1 -175.1(3) . . . . ?
C4 C5 C7 C8 99.5(3) . . . . ?
C5 C7 C8 C9 -71.1(3) . . . . ?
C5 C7 C8 C13 105.8(3) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C28 C26 76.9(3) . . . . ?
C6 C5 C7 C8 -78.3(3) . . . . ?
C7 C5 C6 C1 -178.5(3) . . . . ?
C7 C5 C6 O1 2.7(4) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C7 C8 C13 C12 -173.3(2) . . . . ?
C7 C8 C13 O2 7.6(4) . . . . ?
C8 C9 C10 C11 -4.0(4) . . . . ?
C8 C9 C10 C33 176.3(3) . . . . ?
C8 C13 O2 C37 93.7(3) . . . . ?
C8 C13 O2 Dy1 -89.1(3) . . . . ?
C9 C8 C13 C12 3.7(4) . . . . ?
C9 C8 C13 O2 -175.4(2) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C9 C10 C33 C34 7.6(4) . . . . ?
C9 C10 C33 C35 -112.8(3) . . . . ?
C9 C10 C33 C36 127.8(3) . . . . ?
C10 C11 C12 C13 3.0(4) . . . . ?
C10 C11 C12 C14 -172.0(3) . . . . ?
C11 C10 C33 C34 -172.1(3) . . . . ?
C11 C10 C33 C35 67.5(3) . . . . ?
C11 C10 C33 C36 -51.9(4) . . . . ?
C11 C12 C13 C8 -5.8(4) . . . . ?
C11 C12 C13 O2 173.4(2) . . . . ?
C11 C12 C14 C15 71.9(3) . . . . ?
C12 C13 O2 C37 -85.5(3) . . . . ?
C12 C13 O2 Dy1 91.7(3) . . . . ?
C12 C14 C15 C16 -96.2(3) . . . . ?
C12 C14 C15 C20 80.5(3) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C13 C12 C14 C15 -102.8(3) . . . . ?
C14 C12 C13 C8 169.1(2) . . . . ?
C14 C12 C13 O2 -11.8(4) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C14 C15 C20 C19 179.6(2) . . . . ?
C14 C15 C20 O3 -1.2(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C15 C16 C17 C38 -175.4(3) . . . . ?
C16 C15 C20 C19 -3.7(4) . . . . ?
C16 C15 C20 O3 175.5(3) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C16 C17 C38 C39 -8.5(4) . . . . ?
C16 C17 C38 C40 -128.7(3) . . . . ?
C16 C17 C38 C41 111.5(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C19 C21 -176.7(3) . . . . ?
C18 C17 C38 C39 174.7(3) . . . . ?
C18 C17 C38 C40 54.5(3) . . . . ?
C18 C17 C38 C41 -65.2(3) . . . . ?
C18 C19 C20 C15 3.0(4) . . . . ?
C18 C19 C20 O3 -176.2(3) . . . . ?
C18 C19 C21 C22 97.9(3) . . . . ?
C19 C21 C22 C23 -70.9(3) . . . . ?
C19 C21 C22 C27 105.3(3) . . . . ?
C20 C15 C16 C17 1.5(4) . . . . ?
C20 C19 C21 C22 -78.8(3) . . . . ?
C21 C19 C20 C15 179.7(3) . . . . ?
C21 C19 C20 O3 0.5(4) . . . . ?
C21 C22 C23 C24 173.6(2) . . . . ?
C21 C22 C27 C26 -171.4(2) . . . . ?
C21 C22 C27 O4 7.6(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C23 C24 C42 178.6(3) . . . . ?
C22 C27 O4 C46 92.0(4) . . . . ?
C22 C27 O4 Dy1 -90.5(3) . . . . ?
C23 C22 C27 C26 4.9(4) . . . . ?
C23 C22 C27 O4 -176.0(2) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C23 C24 C42 C43 48.9(3) . . . . ?
C23 C24 C42 C44 -70.6(3) . . . . ?
C23 C24 C42 C45 169.4(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C25 C26 C28 -176.2(3) . . . . ?
C25 C24 C42 C43 -131.9(3) . . . . ?
C25 C24 C42 C44 108.6(3) . . . . ?
C25 C24 C42 C45 -11.4(4) . . . . ?
C25 C26 C27 C22 -3.5(4) . . . . ?
C25 C26 C27 O4 177.4(2) . . . . ?
C25 C26 C28 C1 68.6(3) . . . . ?
C26 C27 O4 C46 -88.9(4) . . . . ?
C26 C27 O4 Dy1 88.6(3) . . . . ?
C27 C22 C23 C24 -2.8(4) . . . . ?
C27 C26 C28 C1 -107.3(3) . . . . ?
C28 C1 C2 C3 175.9(3) . . . . ?
C28 C1 C6 C5 -178.9(3) . . . . ?
C28 C1 C6 O1 -0.1(4) . . . . ?
C28 C26 C27 C22 172.4(2) . . . . ?
C28 C26 C27 O4 -6.6(4) . . . . ?
C29 C3 C4 C5 177.6(3) . . . . ?
C33 C10 C11 C12 -178.4(3) . . . . ?
C38 C17 C18 C19 174.8(3) . . . . ?
C42 C24 C25 C26 -177.1(3) . . . . ?
C47 C48 C49 C50 -176.8(3) . . . . ?
C47 C48 O5 Dy1 -150.9(2) . . . . ?
C48 C49 C50 C51 175.7(3) . . . . ?
C48 C49 C50 O6 -2.4(6) . . . . ?
C49 C48 O5 Dy1 30.5(5) . . . . ?
C49 C50 O6 Dy1 -29.7(5) . . . . ?
C51 C50 O6 Dy1 152.1(2) . . . . ?
C52 C53 C54 C55 -178.8(3) . . . . ?
C52 C53 O7 Dy1 -144.2(2) . . . . ?
C53 C54 C55 C56 176.7(3) . . . . ?
C53 C54 C55 O8 -2.6(5) . . . . ?
C54 C53 O7 Dy1 35.9(4) . . . . ?
C54 C55 O8 Dy1 -33.3(4) . . . . ?
C56 C55 O8 Dy1 147.3(2) . . . . ?
C59 C60 C61 C62 178.3(3) . . . . ?
C60 C59 N2 C63 67.2(3) . . . . ?
C60 C59 N2 C67 -172.3(3) . . . . ?
C60 C59 N2 C71 -52.2(3) . . . . ?
C63 C64 C65 C66 179.0(2) . . . . ?
C64 C63 N2 C59 67.5(3) . . . . ?
C64 C63 N2 C67 -50.4(3) . . . . ?
C64 C63 N2 C71 -171.2(2) . . . . ?
C67 C68 C69 C70 -172.8(2) . . . . ?
C68 C67 N2 C59 -170.4(3) . . . . ?
C68 C67 N2 C63 -50.2(3) . . . . ?
C68 C67 N2 C71 69.1(3) . . . . ?
C71 C72 C73 C74 176.6(3) . . . . ?
C72 C71 N2 C59 -51.0(3) . . . . ?
C72 C71 N2 C63 -172.0(2) . . . . ?
C72 C71 N2 C67 66.9(3) . . . . ?
N2 C59 C60 C61 179.7(2) . . . . ?
N2 C63 C64 C65 178.6(3) . . . . ?
N2 C67 C68 C69 166.2(2) . . . . ?
N2 C71 C72 C73 177.0(3) . . . . ?
O5 C48 C49 C50 1.9(6) . . . . ?
O7 C53 C54 C55 1.1(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.510(6)
2 0.490(6)
