#------------------------------------------------------------------------------
#$Date: 2025-03-04 19:49:37 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298075 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/41/7134128.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_7134128
loop_
_publ_author_name
'Shome, Shraoshee'
'Maurya, Naresh Chandra'
'Mukherjee, Moubani'
'Adarsh, K. V.'
'Konar, Sanjit'
_publ_section_title
;
 Leveraging ligand conjugation to improve luminescence thermometry in
 Dy-single-molecule magnets.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2337
_journal_page_last               2340
_journal_paper_doi               10.1039/d4cc05874g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C92 H54 Dy2 F18 N4 O12'
_chemical_formula_sum            'C92 H54 Dy2 F18 N4 O12'
_chemical_formula_weight         2074.39
_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   geom
_audit_creation_date             2024-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.694(6)
_cell_angle_beta                 97.862(5)
_cell_angle_gamma                101.469(6)
_cell_formula_units_Z            1
_cell_length_a                   10.133(2)
_cell_length_b                   12.501(3)
_cell_length_c                   17.148(3)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.37
_cell_volume                     2007.2(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX-5
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22769
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.205
_diffrn_reflns_theta_max         25.205
_diffrn_reflns_theta_min         2.094
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8128.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+2.5333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5714
_reflns_number_total             7118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05874g2.cif
_cod_data_source_block           triclinic_a
_cod_depositor_comments          'Adding full bibliography for 7134128.cif.'
_cod_original_cell_volume        2007.3(7)
_cod_database_code               7134128
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00Q(H00Q), C00T(H00T), C00V(H00V), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C015(H015), C017(H017), C019(H019), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S)
;
_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
Dy01 Dy 0.29329(3) 0.46363(2) 0.81833(2) 0.02756(10) Uani 1 1 d . . . . .
O002 O 0.4494(4) 0.4951(3) 0.7348(2) 0.0329(9) Uani 1 1 d . . . . .
F003 F -0.0301(4) 0.2280(3) 0.9253(2) 0.0511(10) Uani 1 1 d . . . . .
O004 O 0.1457(4) 0.3272(3) 0.8545(2) 0.0357(10) Uani 1 1 d . . . . .
O005 O 0.3178(4) 0.2854(3) 0.7466(2) 0.0298(9) Uani 1 1 d . . . . .
F006 F 0.0046(4) 0.7414(3) 0.8775(2) 0.0546(10) Uani 1 1 d . . . . .
O007 O 0.1153(4) 0.5513(3) 0.8427(2) 0.0363(10) Uani 1 1 d . . . . .
O008 O 0.1525(4) 0.4272(3) 0.6946(2) 0.0374(10) Uani 1 1 d . . . . .
O009 O 0.3924(4) 0.6581(3) 0.8588(2) 0.0318(9) Uani 1 1 d . . . . .
F00A F -0.0302(5) 0.0623(3) 0.8499(3) 0.0660(13) Uani 1 1 d . . . . .
F00B F -0.1496(4) 0.1631(4) 0.8037(2) 0.0663(12) Uani 1 1 d . . . . .
F00C F -0.0993(4) 0.6010(4) 0.9084(3) 0.0703(13) Uani 1 1 d . . . . .
F00D F 0.4281(4) 0.4893(4) 0.5703(2) 0.0695(13) Uani 1 1 d . . . . .
F00E F -0.1853(4) 0.6367(5) 0.8014(3) 0.0924(18) Uani 1 1 d . . . . .
N00F N 0.6626(5) 0.4658(4) 1.0225(3) 0.0278(11) Uani 1 1 d . . . . .
F00G F 0.6195(5) 0.4851(4) 0.6287(3) 0.0823(15) Uani 1 1 d . . . . .
N00H N 0.5152(5) 0.4409(4) 0.8950(3) 0.0268(10) Uani 1 1 d . . . . .
F00I F 0.5894(6) 0.6384(4) 0.6078(3) 0.102(2) Uani 1 1 d . . . . .
C00J C 0.3463(5) 0.8696(4) 0.9130(3) 0.0274(13) Uani 1 1 d . . . . .
H00J H 0.302999 0.808770 0.931343 0.033 Uiso 1 1 calc R U . . .
C00K C 0.4301(5) 0.8484(4) 0.8582(3) 0.0263(12) Uani 1 1 d . . . . .
C00L C 0.0911(6) 0.2232(5) 0.8155(4) 0.0312(13) Uani 1 1 d . . . . .
C00M C 0.4877(5) 0.5823(5) 0.7122(3) 0.0286(13) Uani 1 1 d . . . . .
C00N C 0.7476(6) 0.4163(5) 0.9802(3) 0.0325(14) Uani 1 1 d . . . . .
H00N H 0.828548 0.406653 1.009731 0.039 Uiso 1 1 calc R U . . .
C00O C 0.0343(5) 0.2782(4) 0.4428(3) 0.0254(12) Uani 1 1 d . . . . .
C00P C 0.5484(5) 0.4745(4) 0.9772(3) 0.0243(12) Uani 1 1 d . . . . .
C00Q C 0.1191(6) 0.1548(5) 0.7455(4) 0.0339(14) Uani 1 1 d . . . . .
H00Q H 0.060765 0.080097 0.719597 0.041 Uiso 1 1 calc R U . . .
C00R C -0.0075(6) 0.3904(4) 0.5725(3) 0.0267(12) Uani 1 1 d . . . . .
C00S C 0.3214(5) 0.9792(4) 0.9437(3) 0.0267(12) Uani 1 1 d . . . . .
C00T C 0.7212(6) 0.3792(5) 0.8959(4) 0.0388(15) Uani 1 1 d . . . . .
H00T H 0.782788 0.344533 0.866763 0.047 Uiso 1 1 calc R U . . .
C00U C 0.0116(6) 0.5588(4) 0.7964(4) 0.0317(14) Uani 1 1 d . . . . .
C00V C 0.0757(6) 0.3333(4) 0.5285(3) 0.0280(13) Uani 1 1 d . . . . .
H00V H 0.162233 0.331255 0.556609 0.034 Uiso 1 1 calc R U . . .
C00W C 0.2506(6) 0.1222(5) 0.6298(4) 0.0300(13) Uani 1 1 d . . . . .
C00X C 0.4392(5) 0.7279(4) 0.8225(3) 0.0247(12) Uani 1 1 d . . . . .
C00Y C 0.4899(6) 0.6943(5) 0.7490(3) 0.0293(13) Uani 1 1 d . . . . .
H00Y H 0.526188 0.750852 0.724854 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.6032(6) 0.3932(5) 0.8539(3) 0.0316(14) Uani 1 1 d . . . . .
H00Z H 0.583789 0.368824 0.795141 0.038 Uiso 1 1 calc R U . . .
C010 C -0.0286(7) 0.1684(5) 0.8492(4) 0.0403(16) Uani 1 1 d . . . . .
C011 C 0.1183(6) 0.2189(5) 0.3970(4) 0.0345(14) Uani 1 1 d . . . . .
H011 H 0.205843 0.217548 0.424179 0.041 Uiso 1 1 calc R U . . .
C012 C 0.2307(6) 0.1914(4) 0.7112(3) 0.0295(13) Uani 1 1 d . . . . .
C013 C 0.2801(6) 0.0023(5) 0.4715(4) 0.0337(14) Uani 1 1 d . . . . .
C014 C 0.0425(6) 0.4441(4) 0.6633(4) 0.0290(13) Uani 1 1 d . . . . .
C015 C 0.3519(6) 0.1685(5) 0.5950(4) 0.0308(13) Uani 1 1 d . . . . .
H015 H 0.410667 0.241910 0.624586 0.037 Uiso 1 1 calc R U . . .
C016 C 0.3721(6) 0.1105(5) 0.5162(4) 0.0348(14) Uani 1 1 d . . . . .
C017 C 0.4966(6) 0.9395(5) 0.8316(4) 0.0369(15) Uani 1 1 d . . . . .
H017 H 0.556256 0.926121 0.793785 0.044 Uiso 1 1 calc R U . . .
C018 C 0.5327(6) 0.5512(5) 0.6290(4) 0.0348(15) Uani 1 1 d . . . . .
C019 C 0.3611(7) 1.1782(5) 0.9473(4) 0.0417(16) Uani 1 1 d . . . . .
H019 H 0.403797 1.239764 0.929536 0.050 Uiso 1 1 calc R U . . .
C01A C 0.3867(6) 1.0692(4) 0.9162(4) 0.0329(14) Uani 1 1 d . . . . .
C01B C -0.0951(6) 0.2803(5) 0.4012(4) 0.0325(14) Uani 1 1 d . . . . .
C01C C -0.0314(6) 0.5113(5) 0.7124(4) 0.0372(15) Uani 1 1 d . . . . .
H01C H -0.113333 0.523776 0.686222 0.045 Uiso 1 1 calc R U . . .
C01D C 0.1634(7) 0.0127(5) 0.5852(4) 0.0411(16) Uani 1 1 d . . . . .
H01D H 0.093728 -0.021239 0.609170 0.049 Uiso 1 1 calc R U . . .
C01E C 0.2775(7) 1.1969(5) 1.0015(4) 0.0492(18) Uani 1 1 d . . . . .
H01E H 0.262135 1.271135 1.021296 0.059 Uiso 1 1 calc R U . . .
C01F C -0.1343(6) 0.3944(5) 0.5287(4) 0.0359(15) Uani 1 1 d . . . . .
H01F H -0.190951 0.435753 0.557847 0.043 Uiso 1 1 calc R U . . .
C01G C -0.1374(6) 0.2204(5) 0.3156(4) 0.0388(15) Uani 1 1 d . . . . .
H01G H -0.224866 0.219927 0.287068 0.047 Uiso 1 1 calc R U . . .
C01H C 0.2346(6) 1.0015(5) 1.0006(4) 0.0412(16) Uani 1 1 d . . . . .
H01H H 0.190676 0.941351 1.019314 0.049 Uiso 1 1 calc R U . . .
C01I C -0.0683(6) 0.6343(6) 0.8439(4) 0.0421(16) Uani 1 1 d . . . . .
C01J C 0.4745(6) 1.0462(5) 0.8603(4) 0.0393(15) Uani 1 1 d . . . . .
H01J H 0.519569 1.106422 0.842075 0.047 Uiso 1 1 calc R U . . .
C01K C 0.1783(7) -0.0445(5) 0.5084(4) 0.0437(16) Uani 1 1 d . . . . .
H01K H 0.118185 -0.117573 0.479470 0.052 Uiso 1 1 calc R U . . .
C01L C 0.2129(7) 1.1080(5) 1.0291(4) 0.0474(17) Uani 1 1 d . . . . .
H01L H 0.154285 1.121979 1.067505 0.057 Uiso 1 1 calc R U . . .
C01M C 0.4763(7) 0.1562(6) 0.4793(4) 0.0441(16) Uani 1 1 d . . . . .
H01M H 0.537210 0.228963 0.508106 0.053 Uiso 1 1 calc R U . . .
C01N C -0.0551(7) 0.1638(5) 0.2737(4) 0.0438(16) Uani 1 1 d . . . . .
H01N H -0.085691 0.123812 0.216363 0.053 Uiso 1 1 calc R U . . .
C01O C 0.0749(6) 0.1638(5) 0.3143(4) 0.0383(15) Uani 1 1 d . . . . .
H01O H 0.132745 0.125413 0.284098 0.046 Uiso 1 1 calc R U . . .
C01P C 0.2988(7) -0.0562(5) 0.3918(4) 0.0421(16) Uani 1 1 d . . . . .
H01P H 0.239100 -0.128869 0.361415 0.050 Uiso 1 1 calc R U . . .
C01Q C 0.4020(7) -0.0085(6) 0.3586(4) 0.0454(17) Uani 1 1 d . . . . .
H01Q H 0.413104 -0.048033 0.305151 0.054 Uiso 1 1 calc R U . . .
C01R C -0.1773(6) 0.3409(5) 0.4464(4) 0.0439(17) Uani 1 1 d . . . . .
H01R H -0.263703 0.344222 0.419011 0.053 Uiso 1 1 calc R U . . .
C01S C 0.4911(7) 0.0976(6) 0.4029(4) 0.0446(16) Uani 1 1 d . . . . .
H01S H 0.562922 0.129534 0.379402 0.054 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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
O002 Dy01 N00F 127.26(14) . 2_667 ?
O002 Dy01 N00H 76.50(14) . . ?
O004 Dy01 O002 145.60(13) . . ?
O004 Dy01 O005 72.34(13) . . ?
O004 Dy01 O007 78.70(14) . . ?
O004 Dy01 N00F 74.76(14) . 2_667 ?
O004 Dy01 N00H 96.37(14) . . ?
O005 Dy01 O002 73.35(13) . . ?
O005 Dy01 O007 137.53(13) . . ?
O005 Dy01 N00F 121.70(14) . 2_667 ?
O005 Dy01 N00H 74.11(13) . . ?
O007 Dy01 O002 127.68(14) . . ?
O007 Dy01 N00F 77.82(14) . 2_667 ?
O007 Dy01 N00H 140.59(14) . . ?
O008 Dy01 O002 78.07(14) . . ?
O008 Dy01 O004 92.61(15) . . ?
O008 Dy01 O005 78.33(14) . . ?
O008 Dy01 O007 72.59(13) . . ?
O008 Dy01 O009 104.68(14) . . ?
O008 Dy01 N00F 149.62(15) . 2_667 ?
O008 Dy01 N00H 146.75(14) . . ?
O009 Dy01 O002 72.39(13) . . ?
O009 Dy01 O004 141.67(13) . . ?
O009 Dy01 O005 144.05(14) . . ?
O009 Dy01 O007 74.49(14) . . ?
O009 Dy01 N00F 73.19(13) . 2_667 ?
O009 Dy01 N00H 87.62(14) . . ?
N00H Dy01 N00F 63.33(14) . 2_667 ?
C00M O002 Dy01 129.1(3) . . ?
C00L O004 Dy01 130.1(4) . . ?
C012 O005 Dy01 131.5(3) . . ?
C00U O007 Dy01 133.6(4) . . ?
C014 O008 Dy01 141.4(4) . . ?
C00X O009 Dy01 134.8(3) . . ?
C00N N00F Dy01 123.1(4) . 2_667 ?
C00N N00F C00P 116.2(5) . . ?
C00P N00F Dy01 120.7(3) . 2_667 ?
C00P N00H Dy01 121.7(3) . . ?
C00P N00H C00Z 116.9(5) . . ?
C00Z N00H Dy01 121.3(4) . . ?
C00K C00J H00J 118.9 . . ?
C00K C00J C00S 122.1(5) . . ?
C00S C00J H00J 118.9 . . ?
C00J C00K C00X 118.5(5) . . ?
C00J C00K C017 119.1(5) . . ?
C017 C00K C00X 122.2(5) . . ?
O004 C00L C00Q 129.3(5) . . ?
O004 C00L C010 114.4(5) . . ?
C00Q C00L C010 116.2(5) . . ?
O002 C00M C00Y 129.9(5) . . ?
O002 C00M C018 111.8(5) . . ?
C00Y C00M C018 118.2(5) . . ?
N00F C00N H00N 119.1 . . ?
N00F C00N C00T 121.8(5) . . ?
C00T C00N H00N 119.1 . . ?
C00V C00O C011 121.8(5) . . ?
C00V C00O C01B 119.4(5) . . ?
C01B C00O C011 118.8(5) . . ?
N00F C00P C00P 116.9(6) . 2_667 ?
N00H C00P N00F 125.7(5) . . ?
N00H C00P C00P 117.3(6) . 2_667 ?
C00L C00Q H00Q 118.9 . . ?
C00L C00Q C012 122.1(5) . . ?
C012 C00Q H00Q 118.9 . . ?
C00V C00R C014 117.7(5) . . ?
C00V C00R C01F 118.2(5) . . ?
C01F C00R C014 124.0(5) . . ?
C01A C00S C00J 118.5(5) . . ?
C01H C00S C00J 122.3(5) . . ?
C01H C00S C01A 119.2(5) . . ?
C00N C00T H00T 120.8 . . ?
C00N C00T C00Z 118.5(5) . . ?
C00Z C00T H00T 120.8 . . ?
O007 C00U C01C 128.8(5) . . ?
O007 C00U C01I 112.1(5) . . ?
C01C C00U C01I 119.1(6) . . ?
C00O C00V H00V 119.4 . . ?
C00R C00V C00O 121.1(5) . . ?
C00R C00V H00V 119.4 . . ?
C015 C00W C012 118.9(5) . . ?
C015 C00W C01D 118.6(5) . . ?
C01D C00W C012 122.4(5) . . ?
O009 C00X C00K 116.1(5) . . ?
O009 C00X C00Y 122.8(5) . . ?
C00Y C00X C00K 121.0(5) . . ?
C00M C00Y C00X 121.3(5) . . ?
C00M C00Y H00Y 119.4 . . ?
C00X C00Y H00Y 119.4 . . ?
N00H C00Z C00T 120.8(5) . . ?
N00H C00Z H00Z 119.6 . . ?
C00T C00Z H00Z 119.6 . . ?
F003 C010 F00A 106.8(5) . . ?
F003 C010 F00B 105.5(5) . . ?
F003 C010 C00L 112.8(5) . . ?
F00A C010 F00B 106.5(5) . . ?
F00A C010 C00L 113.9(5) . . ?
F00B C010 C00L 110.9(5) . . ?
C00O C011 H011 119.6 . . ?
C01O C011 C00O 120.8(6) . . ?
C01O C011 H011 119.6 . . ?
O005 C012 C00Q 121.6(5) . . ?
O005 C012 C00W 116.7(5) . . ?
C00Q C012 C00W 121.6(5) . . ?
C01K C013 C016 119.0(5) . . ?
C01K C013 C01P 122.4(5) . . ?
C01P C013 C016 118.6(6) . . ?
O008 C014 C00R 117.1(5) . . ?
O008 C014 C01C 121.4(5) . . ?
C01C C014 C00R 121.5(5) . . ?
C00W C015 H015 119.0 . . ?
C00W C015 C016 122.0(5) . . ?
C016 C015 H015 119.0 . . ?
C015 C016 C013 118.2(5) . . ?
C01M C016 C013 118.8(6) . . ?
C01M C016 C015 123.0(6) . . ?
C00K C017 H017 120.0 . . ?
C01J C017 C00K 120.0(6) . . ?
C01J C017 H017 120.0 . . ?
F00D C018 F00G 104.5(5) . . ?
F00D C018 C00M 110.4(5) . . ?
F00G C018 C00M 111.0(5) . . ?
F00I C018 F00D 108.1(6) . . ?
F00I C018 F00G 107.9(5) . . ?
F00I C018 C00M 114.5(5) . . ?
C01A C019 H019 119.3 . . ?
C01E C019 H019 119.3 . . ?
C01E C019 C01A 121.5(6) . . ?
C019 C01A C00S 118.0(6) . . ?
C01J C01A C00S 118.7(5) . . ?
C01J C01A C019 123.4(6) . . ?
C00O C01B C01G 118.6(5) . . ?
C01R C01B C00O 118.8(5) . . ?
C01R C01B C01G 122.5(5) . . ?
C00U C01C C014 122.1(5) . . ?
C00U C01C H01C 118.9 . . ?
C014 C01C H01C 118.9 . . ?
C00W C01D H01D 119.6 . . ?
C01K C01D C00W 120.9(6) . . ?
C01K C01D H01D 119.6 . . ?
C019 C01E H01E 119.6 . . ?
C019 C01E C01L 120.8(6) . . ?
C01L C01E H01E 119.6 . . ?
C00R C01F H01F 119.1 . . ?
C01R C01F C00R 121.8(5) . . ?
C01R C01F H01F 119.1 . . ?
C01B C01G H01G 119.5 . . ?
C01N C01G C01B 121.0(6) . . ?
C01N C01G H01G 119.5 . . ?
C00S C01H H01H 119.5 . . ?
C01L C01H C00S 120.9(6) . . ?
C01L C01H H01H 119.5 . . ?
F006 C01I F00C 104.0(5) . . ?
F006 C01I C00U 112.1(5) . . ?
F00C C01I C00U 110.8(6) . . ?
F00E C01I F006 107.5(6) . . ?
F00E C01I F00C 106.1(6) . . ?
F00E C01I C00U 115.5(5) . . ?
C017 C01J C01A 121.6(5) . . ?
C017 C01J H01J 119.2 . . ?
C01A C01J H01J 119.2 . . ?
C013 C01K H01K 119.4 . . ?
C01D C01K C013 121.2(6) . . ?
C01D C01K H01K 119.4 . . ?
C01E C01L H01L 120.2 . . ?
C01H C01L C01E 119.6(6) . . ?
C01H C01L H01L 120.2 . . ?
C016 C01M H01M 119.5 . . ?
C01S C01M C016 121.0(6) . . ?
C01S C01M H01M 119.5 . . ?
C01G C01N H01N 119.7 . . ?
C01G C01N C01O 120.6(6) . . ?
C01O C01N H01N 119.7 . . ?
C011 C01O C01N 120.0(6) . . ?
C011 C01O H01O 120.0 . . ?
C01N C01O H01O 120.0 . . ?
C013 C01P H01P 119.7 . . ?
C01Q C01P C013 120.5(6) . . ?
C01Q C01P H01P 119.7 . . ?
C01P C01Q H01Q 119.8 . . ?
C01P C01Q C01S 120.3(6) . . ?
C01S C01Q H01Q 119.8 . . ?
C01B C01R H01R 119.7 . . ?
C01F C01R C01B 120.6(6) . . ?
C01F C01R H01R 119.7 . . ?
C01M C01S C01Q 120.8(6) . . ?
C01M C01S H01S 119.6 . . ?
C01Q C01S H01S 119.6 . . ?
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
Dy01 O002 2.322(4) . ?
Dy01 O004 2.311(4) . ?
Dy01 O005 2.315(3) . ?
Dy01 O007 2.318(4) . ?
Dy01 O008 2.266(4) . ?
Dy01 O009 2.307(4) . ?
Dy01 N00F 2.575(5) 2_667 ?
Dy01 N00H 2.551(5) . ?
O002 C00M 1.261(7) . ?
F003 C010 1.319(7) . ?
O004 C00L 1.259(6) . ?
O005 C012 1.257(6) . ?
F006 C01I 1.320(7) . ?
O007 C00U 1.263(7) . ?
O008 C014 1.251(6) . ?
O009 C00X 1.259(6) . ?
F00A C010 1.326(7) . ?
F00B C010 1.339(7) . ?
F00C C01I 1.338(8) . ?
F00D C018 1.302(7) . ?
F00E C01I 1.314(7) . ?
N00F C00N 1.339(7) . ?
N00F C00P 1.343(7) . ?
F00G C018 1.321(7) . ?
N00H C00P 1.332(7) . ?
N00H C00Z 1.343(7) . ?
F00I C018 1.294(7) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.360(7) . ?
C00J C00S 1.415(7) . ?
C00K C00X 1.491(7) . ?
C00K C017 1.421(8) . ?
C00L C00Q 1.373(8) . ?
C00L C010 1.534(8) . ?
C00M C00Y 1.366(8) . ?
C00M C018 1.530(8) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.364(8) . ?
C00O C00V 1.406(7) . ?
C00O C011 1.418(8) . ?
C00O C01B 1.413(8) . ?
C00P C00P 1.472(11) 2_667 ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.399(8) . ?
C00R C00V 1.382(7) . ?
C00R C014 1.490(7) . ?
C00R C01F 1.414(8) . ?
C00S C01A 1.414(8) . ?
C00S C01H 1.411(8) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.376(8) . ?
C00U C01C 1.371(8) . ?
C00U C01I 1.509(8) . ?
C00V H00V 0.9500 . ?
C00W C012 1.494(7) . ?
C00W C015 1.366(8) . ?
C00W C01D 1.416(8) . ?
C00X C00Y 1.416(7) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01O 1.363(8) . ?
C013 C016 1.425(8) . ?
C013 C01K 1.395(8) . ?
C013 C01P 1.422(8) . ?
C014 C01C 1.420(8) . ?
C015 H015 0.9500 . ?
C015 C016 1.412(8) . ?
C016 C01M 1.408(8) . ?
C017 H017 0.9500 . ?
C017 C01J 1.366(8) . ?
C019 H019 0.9500 . ?
C019 C01A 1.412(8) . ?
C019 C01E 1.346(9) . ?
C01A C01J 1.407(8) . ?
C01B C01G 1.416(8) . ?
C01B C01R 1.407(8) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01K 1.362(8) . ?
C01E H01E 0.9500 . ?
C01E C01L 1.403(9) . ?
C01F H01F 0.9500 . ?
C01F C01R 1.354(8) . ?
C01G H01G 0.9500 . ?
C01G C01N 1.354(9) . ?
C01H H01H 0.9500 . ?
C01H C01L 1.361(8) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01S 1.362(9) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.403(9) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.368(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C01S 1.394(9) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
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
Dy01 O002 C00M C00Y 25.4(9) . . . . ?
Dy01 O002 C00M C018 -152.3(4) . . . . ?
Dy01 O004 C00L C00Q 11.2(9) . . . . ?
Dy01 O004 C00L C010 -165.1(4) . . . . ?
Dy01 O005 C012 C00Q -39.6(8) . . . . ?
Dy01 O005 C012 C00W 139.0(4) . . . . ?
Dy01 O007 C00U C01C 2.1(9) . . . . ?
Dy01 O007 C00U C01I -175.9(4) . . . . ?
Dy01 O008 C014 C00R -176.3(4) . . . . ?
Dy01 O008 C014 C01C 3.6(10) . . . . ?
Dy01 O009 C00X C00K 150.7(4) . . . . ?
Dy01 O009 C00X C00Y -25.5(8) . . . . ?
Dy01 N00F C00N C00T 179.7(4) 2_667 . . . ?
Dy01 N00F C00P N00H -179.9(4) 2_667 . . . ?
Dy01 N00F C00P C00P -0.1(7) 2_667 . . 2_667 ?
Dy01 N00H C00P N00F 180.0(4) . . . . ?
Dy01 N00H C00P C00P 0.1(7) . . . 2_667 ?
Dy01 N00H C00Z C00T -178.6(4) . . . . ?
O002 C00M C00Y C00X -2.8(10) . . . . ?
O002 C00M C018 F00D 66.3(7) . . . . ?
O002 C00M C018 F00G -49.1(7) . . . . ?
O002 C00M C018 F00I -171.6(6) . . . . ?
O004 C00L C00Q C012 7.7(10) . . . . ?
O004 C00L C010 F003 -17.7(8) . . . . ?
O004 C00L C010 F00A -139.7(5) . . . . ?
O004 C00L C010 F00B 100.3(6) . . . . ?
O007 C00U C01C C014 -1.1(10) . . . . ?
O007 C00U C01I F006 63.2(7) . . . . ?
O007 C00U C01I F00C -52.6(7) . . . . ?
O007 C00U C01I F00E -173.2(6) . . . . ?
O008 C014 C01C C00U -1.5(9) . . . . ?
O009 C00X C00Y C00M 1.5(9) . . . . ?
N00F C00N C00T C00Z -0.3(9) . . . . ?
C00J C00K C00X O009 -15.1(7) . . . . ?
C00J C00K C00X C00Y 161.2(5) . . . . ?
C00J C00K C017 C01J -0.7(9) . . . . ?
C00J C00S C01A C019 -180.0(5) . . . . ?
C00J C00S C01A C01J -0.6(8) . . . . ?
C00J C00S C01H C01L 179.9(6) . . . . ?
C00K C00J C00S C01A -0.2(8) . . . . ?
C00K C00J C00S C01H -179.9(5) . . . . ?
C00K C00X C00Y C00M -174.4(5) . . . . ?
C00K C017 C01J C01A -0.1(10) . . . . ?
C00L C00Q C012 O005 6.0(9) . . . . ?
C00L C00Q C012 C00W -172.5(5) . . . . ?
C00N N00F C00P N00H -1.7(8) . . . . ?
C00N N00F C00P C00P 178.1(5) . . . 2_667 ?
C00N C00T C00Z N00H -0.8(9) . . . . ?
C00O C011 C01O C01N -1.0(9) . . . . ?
C00O C01B C01G C01N -1.2(9) . . . . ?
C00O C01B C01R C01F -1.2(9) . . . . ?
C00P N00F C00N C00T 1.5(8) . . . . ?
C00P N00H C00Z C00T 0.7(8) . . . . ?
C00Q C00L C010 F003 165.4(5) . . . . ?
C00Q C00L C010 F00A 43.5(8) . . . . ?
C00Q C00L C010 F00B -76.6(7) . . . . ?
C00R C014 C01C C00U 178.3(5) . . . . ?
C00R C01F C01R C01B -0.9(10) . . . . ?
C00S C00J C00K C00X -173.8(5) . . . . ?
C00S C00J C00K C017 0.8(8) . . . . ?
C00S C01A C01J C017 0.7(9) . . . . ?
C00S C01H C01L C01E 0.1(10) . . . . ?
C00V C00O C011 C01O 178.5(5) . . . . ?
C00V C00O C01B C01G -177.5(5) . . . . ?
C00V C00O C01B C01R 2.0(8) . . . . ?
C00V C00R C014 O008 -4.7(8) . . . . ?
C00V C00R C014 C01C 175.5(5) . . . . ?
C00V C00R C01F C01R 2.3(9) . . . . ?
C00W C015 C016 C013 2.1(9) . . . . ?
C00W C015 C016 C01M -179.7(6) . . . . ?
C00W C01D C01K C013 0.5(10) . . . . ?
C00X C00K C017 C01J 173.7(6) . . . . ?
C00Y C00M C018 F00D -111.7(6) . . . . ?
C00Y C00M C018 F00G 132.8(6) . . . . ?
C00Y C00M C018 F00I 10.4(8) . . . . ?
C00Z N00H C00P N00F 0.6(8) . . . . ?
C00Z N00H C00P C00P -179.2(5) . . . 2_667 ?
C010 C00L C00Q C012 -175.9(6) . . . . ?
C011 C00O C00V C00R -179.8(5) . . . . ?
C011 C00O C01B C01G 1.6(8) . . . . ?
C011 C00O C01B C01R -178.9(5) . . . . ?
C012 C00W C015 C016 -176.7(5) . . . . ?
C012 C00W C01D C01K 175.2(6) . . . . ?
C013 C016 C01M C01S -1.2(10) . . . . ?
C013 C01P C01Q C01S 0.5(10) . . . . ?
C014 C00R C00V C00O 178.6(5) . . . . ?
C014 C00R C01F C01R -177.7(6) . . . . ?
C015 C00W C012 O005 -6.2(8) . . . . ?
C015 C00W C012 C00Q 172.4(5) . . . . ?
C015 C00W C01D C01K -1.4(9) . . . . ?
C015 C016 C01M C01S -179.4(6) . . . . ?
C016 C013 C01K C01D 1.7(10) . . . . ?
C016 C013 C01P C01Q -0.8(9) . . . . ?
C016 C01M C01S C01Q 0.9(10) . . . . ?
C017 C00K C00X O009 170.5(5) . . . . ?
C017 C00K C00X C00Y -13.3(8) . . . . ?
C018 C00M C00Y C00X 174.8(5) . . . . ?
C019 C01A C01J C017 -179.9(6) . . . . ?
C019 C01E C01L C01H -0.2(11) . . . . ?
C01A C00S C01H C01L 0.1(9) . . . . ?
C01A C019 C01E C01L 0.1(11) . . . . ?
C01B C00O C00V C00R -0.7(8) . . . . ?
C01B C00O C011 C01O -0.6(8) . . . . ?
C01B C01G C01N C01O -0.4(10) . . . . ?
C01C C00U C01I F006 -115.0(6) . . . . ?
C01C C00U C01I F00C 129.2(6) . . . . ?
C01C C00U C01I F00E 8.5(9) . . . . ?
C01D C00W C012 O005 177.2(5) . . . . ?
C01D C00W C012 C00Q -4.2(9) . . . . ?
C01D C00W C015 C016 0.0(9) . . . . ?
C01E C019 C01A C00S 0.1(9) . . . . ?
C01E C019 C01A C01J -179.2(6) . . . . ?
C01F C00R C00V C00O -1.5(8) . . . . ?
C01F C00R C014 O008 175.3(5) . . . . ?
C01F C00R C014 C01C -4.5(9) . . . . ?
C01G C01B C01R C01F 178.2(6) . . . . ?
C01G C01N C01O C011 1.5(10) . . . . ?
C01H C00S C01A C019 -0.2(8) . . . . ?
C01H C00S C01A C01J 179.2(6) . . . . ?
C01I C00U C01C C014 176.8(6) . . . . ?
C01K C013 C016 C015 -2.9(9) . . . . ?
C01K C013 C016 C01M 178.8(6) . . . . ?
C01K C013 C01P C01Q -178.4(6) . . . . ?
C01P C013 C016 C015 179.4(6) . . . . ?
C01P C013 C016 C01M 1.1(9) . . . . ?
C01P C013 C01K C01D 179.3(6) . . . . ?
C01P C01Q C01S C01M -0.6(10) . . . . ?
C01R C01B C01G C01N 179.4(6) . . . . ?
