#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:42:38 +0300 (Wed, 05 May 2021) $
#$Revision: 264907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706654.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_7706654
loop_
_publ_author_name
'Ali, Basharat'
'Li, Xiao-Lei'
'Gendron, Frédéric'
'Le Guennic, Boris'
'Tang, Jinkui'
_publ_section_title
;
 A new class of DyIII-SIMs associated with a guanidine-based
 ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5146
_journal_page_last               5153
_journal_paper_doi               10.1039/d1dt00260k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C44 H42 Dy N12 O8, C N S, C H4 O, H2 O, 2(O), 3[H2O]'
_chemical_formula_sum            'C46 H46 Dy N13 O12 S'
_chemical_formula_weight         1167.52
_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             2019-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.3410(10)
_cell_angle_beta                 102.4030(10)
_cell_angle_gamma                107.7790(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1545(5)
_cell_length_b                   15.1770(5)
_cell_length_c                   15.3737(5)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.099
_cell_measurement_theta_min      4.832
_cell_volume                     2803.02(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14655
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        59.095
_diffrn_reflns_theta_max         59.095
_diffrn_reflns_theta_min         3.492
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    8.044
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.183
_refine_diff_density_min         -5.501
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.1029
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7140
_reflns_number_total             7740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00260k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7706651--7706654.cif.'
_cod_original_cell_volume        2803.02(16)
_cod_database_code               7706654
_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   0.378
_shelx_estimated_absorpt_t_min   0.248
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Everything fixed:
 O3, H3A, H3B
3.b Rotating group:
 O4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N8(H8A), N10(H10), N12(H12), C1(H1), C3(H3), C4(H4), C8(H8B),
 C12(H12A), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45)
3.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
3.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O5(H5), O6(H6A), O7(H7), O10(H10A)
;
_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 0.77679(3) 0.86481(3) 0.37519(3) 0.0145(3) Uani 1 1 d . . . . .
S1 S 0.3968(4) 0.9387(3) 0.7611(3) 0.0723(12) Uani 1 1 d . . . . .
O1 O 0.8236(5) 0.9560(4) 0.2925(4) 0.0174(13) Uani 1 1 d . . . . .
O2 O 0.8437(5) 0.9481(4) 0.5386(4) 0.0197(13) Uani 1 1 d . . . . .
O3 O 0.962670 0.895370 0.417810 0.016 Uani 1 1 d . U . . .
H3A H 0.996750 0.948130 0.408730 0.024 Uiso 1 1 d . . . . .
H3B H 0.989750 0.912610 0.480140 0.024 Uiso 1 1 d . . . . .
O8 O 0.6219(5) 0.5634(5) 0.5086(5) 0.0265(15) Uani 1 1 d . . . . .
H8 H 0.645214 0.575176 0.465810 0.040 Uiso 1 1 calc GR . . . .
N1 N 0.6344(6) 0.7975(5) 0.4421(5) 0.0208(16) Uani 1 1 d . U . . .
O5 O 0.6888(6) 0.4036(5) -0.0032(5) 0.0359(17) Uani 1 1 d . . . . .
H5 H 0.702627 0.445262 0.053659 0.054 Uiso 1 1 calc GR . . . .
O6 O 1.0578(5) 0.8506(5) 0.5627(5) 0.0358(17) Uani 1 1 d . . . . .
H6A H 1.103286 0.910621 0.590643 0.054 Uiso 1 1 calc GR . . . .
O7 O 0.5379(7) 0.5774(5) -0.0304(5) 0.0377(18) Uani 1 1 d . . . . .
H7 H 0.550601 0.596267 0.029946 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.6901(6) 0.9795(5) 0.3954(5) 0.0344(16) Uani 1 1 d . . . . .
H4A H 0.669338 0.986802 0.340159 0.052 Uiso 1 1 d GR . . . .
H4B H 0.735683 1.041686 0.437727 0.052 Uiso 1 1 d GR . . . .
N2 N 0.5673(6) 0.7096(6) 0.1498(6) 0.0205(17) Uani 1 1 d . . . . .
O9 O 0.4322(6) 0.6334(6) 0.4846(6) 0.0393(19) Uani 1 1 d . . . . .
N3 N 0.7519(6) 0.6628(5) 0.4395(5) 0.0201(16) Uani 1 1 d . U . . .
N4 N 0.7771(6) 0.7016(5) 0.3711(5) 0.0171(16) Uani 1 1 d . . . . .
N5 N 0.5949(5) 0.7460(5) 0.2518(5) 0.0181(16) Uani 1 1 d . . . . .
N6 N 0.7788(6) 0.6539(5) 0.2132(5) 0.0178(16) Uani 1 1 d . . . . .
H6 H 0.774559 0.608235 0.158660 0.021 Uiso 1 1 calc R . . . .
N7 N 0.7333(5) 0.4655(5) 0.1873(6) 0.0198(16) Uani 1 1 d . . . . .
N8 N 0.4305(6) 0.6184(6) 0.2136(6) 0.0281(19) Uani 1 1 d . . . . .
H8A H 0.422014 0.591561 0.151249 0.034 Uiso 1 1 calc R . . . .
N9 N 0.3479(6) 0.5816(6) 0.2459(6) 0.0253(18) Uani 1 1 d . . . . .
N10 N 0.5403(6) 0.7186(6) 0.3745(5) 0.0212(17) Uani 1 1 d . U . . .
H10 H 0.492544 0.684685 0.393490 0.025 Uiso 1 1 calc R . . . .
N11 N 0.7967(6) 0.7518(5) 0.2237(5) 0.0163(15) Uani 1 1 d . . . . .
N12 N 0.7483(6) 0.5337(5) 0.2772(5) 0.0214(17) Uani 1 1 d . . . . .
H12 H 0.745315 0.515151 0.325729 0.026 Uiso 1 1 calc R . . . .
C1 C 0.8545(8) 1.0373(7) 0.1856(7) 0.024(2) Uani 1 1 d . . . . .
H1 H 0.855369 1.097579 0.230181 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8375(7) 0.9517(6) 0.2090(6) 0.0203(19) Uani 1 1 d . U . . .
C3 C 0.6335(8) 0.8245(8) 0.5289(7) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.569919 0.789966 0.537073 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8091(7) 0.7206(6) 0.5269(6) 0.0189(19) Uani 1 1 d . . . . .
H4 H 0.869397 0.778304 0.538976 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7190(7) 0.9023(7) 0.6168(6) 0.020(2) Uani 1 1 d . . . . .
O10 O 0.2259(6) 0.5528(6) 0.3670(6) 0.0436(19) Uani 1 1 d . . . . .
H10A H 0.285233 0.568402 0.360151 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.5677(7) 0.7541(7) 0.0133(7) 0.0197(19) Uani 1 1 d . . . . .
C7 C 0.5242(7) 0.6955(6) 0.2776(6) 0.0186(19) Uani 1 1 d . . . . .
C8 C 0.5886(7) 0.7803(7) 0.1175(7) 0.022(2) Uani 1 1 d . . . . .
H8B H 0.618064 0.849516 0.161918 0.026 Uiso 1 1 calc R . . . .
C9 C 0.8370(7) 0.8643(7) 0.1407(6) 0.0192(19) Uani 1 1 d . U . . .
C10 C 0.7887(7) 0.7046(7) 0.6092(7) 0.0200(19) Uani 1 1 d . . . . .
C11 C 0.8200(7) 0.9585(7) 0.6177(7) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.8188(7) 0.7696(6) 0.1519(6) 0.0184(19) Uani 1 1 d . . . . .
H12A H 0.823442 0.716344 0.102403 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6927(7) 0.6290(7) 0.5980(7) 0.0200(19) Uani 1 1 d . . . . .
C14 C 0.2622(7) 0.5163(7) 0.1753(7) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.263503 0.498335 0.110690 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5739(7) 0.8325(8) -0.0194(7) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.592679 0.899639 0.025998 0.032 Uiso 1 1 calc R . . . .
O11 O 0.2329(10) 0.5520(8) 0.5768(8) 0.070(3) Uani 1 1 d . . . . .
C16 C 0.8524(7) 0.8641(7) 0.0524(7) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.849462 0.804150 0.005374 0.028 Uiso 1 1 calc R . . . .
C17 C 0.8695(9) 1.0345(8) 0.1003(8) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.878695 1.092533 0.086069 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5431(7) 0.6571(7) -0.0549(7) 0.0202(19) Uani 1 1 d . . . . .
C19 C 0.6848(7) 0.3143(7) -0.0016(8) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.7184(7) 0.3740(7) 0.1783(7) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.720290 0.357906 0.233336 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6986(7) 0.2954(6) 0.0839(7) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.7679(7) 0.6304(7) 0.2893(7) 0.021(2) Uani 1 1 d . . . . .
C23 C 0.6710(8) 0.6240(8) 0.6797(7) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.605862 0.574615 0.672213 0.031 Uiso 1 1 calc R . . . .
C24 C 0.8717(8) 0.9502(7) 0.0343(7) 0.031(2) Uani 1 1 d . U . . .
H24 H 0.886199 0.951177 -0.023016 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8949(8) 1.0279(7) 0.7091(7) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.963152 1.067806 0.712590 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6986(8) 0.9135(8) 0.7047(7) 0.028(2) Uani 1 1 d . . . . .
H26 H 0.631236 0.873658 0.703068 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8600(8) 0.7697(7) 0.7041(7) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.925118 0.820150 0.713095 0.034 Uiso 1 1 calc R . . . .
C28 C 0.6651(9) 0.2349(9) -0.0908(8) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.657520 0.245399 -0.149226 0.048 Uiso 1 1 calc R . . . .
C29 C 0.5254(8) 0.6386(8) -0.1523(8) 0.032(2) Uani 1 1 d . . . . .
H29 H 0.511014 0.573020 -0.198177 0.038 Uiso 1 1 calc R . . . .
C30 C 0.7414(9) 0.6888(9) 0.7719(8) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.725047 0.684218 0.827547 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1637(9) 0.4685(8) 0.1881(8) 0.035(2) Uani 1 1 d . U . . .
C32 C 0.8733(9) 1.0405(9) 0.7939(8) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.925851 1.090021 0.854269 0.042 Uiso 1 1 calc R . . . .
C33 C 0.6921(8) 0.2014(7) 0.0794(8) 0.028(2) Uani 1 1 d . . . . .
H33 H 0.702835 0.189838 0.137306 0.034 Uiso 1 1 calc R . . . .
C34 C 0.7757(8) 0.9818(9) 0.7927(7) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.762372 0.988875 0.851957 0.041 Uiso 1 1 calc R . . . .
C35 C 0.8368(8) 0.7611(8) 0.7831(7) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.886234 0.805052 0.846750 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5286(8) 0.7173(9) -0.1833(8) 0.037(3) Uani 1 1 d . . . . .
H36 H 0.513905 0.704477 -0.250444 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1502(8) 0.4855(8) 0.2802(9) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.5528(8) 0.8112(8) -0.1168(8) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.555172 0.863874 -0.138175 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3849(9) 0.8322(9) 0.6814(9) 0.036(3) Uani 1 1 d . . . . .
N13 N 0.3751(13) 0.7580(11) 0.6277(10) 0.082(5) Uani 1 1 d . . . . .
C40 C 0.6697(10) 0.1232(8) -0.0098(10) 0.047(3) Uani 1 1 d . . . . .
H40 H 0.663576 0.057889 -0.013402 0.056 Uiso 1 1 calc R . . . .
C41 C 0.0760(9) 0.3953(12) 0.1055(9) 0.057(4) Uani 1 1 d . . . . .
H41 H 0.082582 0.380900 0.042839 0.069 Uiso 1 1 calc R . . . .
C42 C 0.6569(10) 0.1420(8) -0.0910(9) 0.046(3) Uani 1 1 d . . . . .
H42 H 0.641582 0.088268 -0.151440 0.055 Uiso 1 1 calc R . . . .
C43 C 0.0538(8) 0.4305(9) 0.2839(10) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.045967 0.441646 0.345773 0.049 Uiso 1 1 calc R . . . .
C44 C -0.0156(10) 0.3458(13) 0.1118(11) 0.070(5) Uani 1 1 d . . . . .
H44 H -0.073267 0.298614 0.053794 0.083 Uiso 1 1 calc R . . . .
C45 C -0.0290(10) 0.3620(12) 0.2030(12) 0.062(4) Uani 1 1 d . . . . .
H45 H -0.094352 0.325619 0.207281 0.074 Uiso 1 1 calc R . . . .
C46 C 1.1086(14) 0.7831(13) 0.5417(15) 0.111(9) Uani 1 1 d . . . . .
H46A H 1.055437 0.714446 0.499234 0.167 Uiso 1 1 calc GR . . . .
H46B H 1.148059 0.783515 0.602625 0.167 Uiso 1 1 calc GR . . . .
H46C H 1.157356 0.804813 0.508601 0.167 Uiso 1 1 calc GR . . . .
O12 O 0.9078(9) 0.5811(7) 0.1102(9) 0.069(3) 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 0.0181 0.0091 '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 -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 115.8(2) . . ?
O1 Dy1 O3 80.64(16) . . ?
O1 Dy1 N1 144.2(2) . . ?
O1 Dy1 O4 73.0(2) . . ?
O1 Dy1 N4 134.4(2) . . ?
O1 Dy1 N5 96.8(2) . . ?
O1 Dy1 N11 72.0(2) . . ?
O2 Dy1 O3 75.20(15) . . ?
O2 Dy1 N1 72.3(2) . . ?
O2 Dy1 O4 80.5(2) . . ?
O2 Dy1 N4 96.0(2) . . ?
O2 Dy1 N5 134.9(2) . . ?
O2 Dy1 N11 146.1(2) . . ?
O3 Dy1 N1 133.33(17) . . ?
O3 Dy1 N4 76.79(16) . . ?
O3 Dy1 N5 143.89(16) . . ?
O3 Dy1 N11 73.81(16) . . ?
N1 Dy1 N11 122.1(2) . . ?
O4 Dy1 O3 131.36(18) . . ?
O4 Dy1 N1 74.4(2) . . ?
O4 Dy1 N4 148.0(2) . . ?
O4 Dy1 N5 80.4(3) . . ?
O4 Dy1 N11 131.2(2) . . ?
N4 Dy1 N1 74.3(2) . . ?
N4 Dy1 N5 80.0(2) . . ?
N4 Dy1 N11 63.8(2) . . ?
N5 Dy1 N1 63.3(2) . . ?
N5 Dy1 N11 71.2(2) . . ?
C2 O1 Dy1 144.2(5) . . ?
C11 O2 Dy1 143.1(5) . . ?
N10 N1 Dy1 116.6(5) . . ?
C3 N1 Dy1 130.7(7) . . ?
C3 N1 N10 112.7(8) . . ?
C8 N2 N5 114.3(7) . . ?
C4 N3 N4 114.1(7) . . ?
N3 N4 Dy1 123.6(5) . . ?
C22 N4 Dy1 120.5(6) . . ?
C22 N4 N3 112.7(7) . . ?
N2 N5 Dy1 125.8(5) . . ?
C7 N5 Dy1 120.3(5) . . ?
C7 N5 N2 112.2(7) . . ?
C22 N6 N11 117.9(7) . . ?
C20 N7 N12 116.8(8) . . ?
C7 N8 N9 120.8(7) . . ?
C14 N9 N8 112.8(8) . . ?
C7 N10 N1 118.0(7) . . ?
N6 N11 Dy1 116.3(5) . . ?
C12 N11 Dy1 131.0(6) . . ?
C12 N11 N6 112.8(7) . . ?
C22 N12 N7 117.8(7) . . ?
C17 C1 C2 121.2(9) . . ?
O1 C2 C1 120.4(8) . . ?
O1 C2 C9 122.3(8) . . ?
C9 C2 C1 117.3(8) . . ?
N1 C3 C5 127.1(9) . . ?
N3 C4 C10 123.9(8) . . ?
C11 C5 C3 123.6(8) . . ?
C26 C5 C3 115.4(9) . . ?
C26 C5 C11 120.8(9) . . ?
C15 C6 C8 117.6(8) . . ?
C18 C6 C8 123.8(8) . . ?
C18 C6 C15 118.6(8) . . ?
N5 C7 N8 124.0(8) . . ?
N5 C7 N10 119.8(8) . . ?
N8 C7 N10 116.2(8) . . ?
N2 C8 C6 120.5(8) . . ?
C2 C9 C12 124.6(8) . . ?
C2 C9 C16 119.9(8) . . ?
C16 C9 C12 115.5(8) . . ?
C13 C10 C4 121.3(9) . . ?
C27 C10 C4 120.1(8) . . ?
C27 C10 C13 118.4(8) . . ?
O2 C11 C5 123.0(8) . . ?
O2 C11 C25 120.6(8) . . ?
C25 C11 C5 116.4(8) . . ?
N11 C12 C9 125.3(8) . . ?
O8 C13 C10 121.0(8) . . ?
O8 C13 C23 119.7(8) . . ?
C23 C13 C10 119.3(9) . . ?
N9 C14 C31 124.2(9) . . ?
C38 C15 C6 119.7(9) . . ?
C24 C16 C9 120.6(9) . . ?
C1 C17 C24 121.8(9) . . ?
O7 C18 C6 123.1(8) . . ?
O7 C18 C29 116.6(8) . . ?
C29 C18 C6 120.3(8) . . ?
O5 C19 C21 123.8(9) . . ?
O5 C19 C28 117.8(10) . . ?
C28 C19 C21 118.4(9) . . ?
N7 C20 C21 120.5(9) . . ?
C19 C21 C20 121.1(8) . . ?
C33 C21 C19 120.4(9) . . ?
C33 C21 C20 118.5(9) . . ?
N4 C22 N6 119.5(8) . . ?
N4 C22 N12 123.3(8) . . ?
N12 C22 N6 117.2(8) . . ?
C30 C23 C13 121.4(9) . . ?
C17 C24 C16 119.0(10) . . ?
C32 C25 C11 122.3(9) . . ?
C34 C26 C5 120.3(9) . . ?
C35 C27 C10 120.6(9) . . ?
C42 C28 C19 118.5(11) . . ?
C18 C29 C36 119.9(10) . . ?
C23 C30 C35 119.4(9) . . ?
C37 C31 C14 124.4(10) . . ?
C41 C31 C14 119.0(10) . . ?
C41 C31 C37 116.4(11) . . ?
C25 C32 C34 120.9(10) . . ?
C21 C33 C40 120.3(10) . . ?
C26 C34 C32 119.2(9) . . ?
C27 C35 C30 120.8(10) . . ?
C38 C36 C29 119.5(10) . . ?
O10 C37 C31 124.5(10) . . ?
O10 C37 C43 116.2(11) . . ?
C43 C37 C31 119.4(11) . . ?
C36 C38 C15 121.9(10) . . ?
N13 C39 S1 178.4(14) . . ?
C42 C40 C33 118.8(10) . . ?
C44 C41 C31 122.4(13) . . ?
C40 C42 C28 123.5(11) . . ?
C45 C43 C37 122.5(13) . . ?
C41 C44 C45 121.2(13) . . ?
C43 C45 C44 118.0(11) . . ?
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 2.208(5) . ?
Dy1 O2 2.248(6) . ?
Dy1 O3 2.4268(4) . ?
Dy1 N1 2.542(8) . ?
Dy1 O4 2.399(6) . ?
Dy1 N4 2.459(7) . ?
Dy1 N5 2.529(7) . ?
Dy1 N11 2.551(7) . ?
S1 C39 1.625(12) . ?
O1 C2 1.326(11) . ?
O2 C11 1.304(11) . ?
O8 C13 1.350(12) . ?
N1 N10 1.392(11) . ?
N1 C3 1.270(12) . ?
O5 C19 1.348(13) . ?
O6 C46 1.419(17) . ?
O7 C18 1.362(11) . ?
N2 N5 1.405(10) . ?
N2 C8 1.301(12) . ?
N3 N4 1.414(10) . ?
N3 C4 1.261(12) . ?
N4 C22 1.325(12) . ?
N5 C7 1.280(11) . ?
N6 N11 1.378(10) . ?
N6 C22 1.352(12) . ?
N7 N12 1.366(11) . ?
N7 C20 1.295(12) . ?
N8 N9 1.396(11) . ?
N8 C7 1.365(12) . ?
N9 C14 1.287(12) . ?
N10 C7 1.368(11) . ?
N11 C12 1.294(12) . ?
N12 C22 1.351(12) . ?
C1 C2 1.419(13) . ?
C1 C17 1.362(14) . ?
C2 C9 1.406(13) . ?
C3 C5 1.451(14) . ?
C4 C10 1.432(13) . ?
C5 C11 1.418(13) . ?
C5 C26 1.412(13) . ?
O10 C37 1.354(14) . ?
C6 C8 1.460(13) . ?
C6 C15 1.417(13) . ?
C6 C18 1.396(13) . ?
C9 C12 1.453(12) . ?
C9 C16 1.420(13) . ?
C10 C13 1.419(13) . ?
C10 C27 1.406(14) . ?
C11 C25 1.398(13) . ?
C13 C23 1.374(13) . ?
C14 C31 1.449(16) . ?
C15 C38 1.371(14) . ?
C16 C24 1.380(14) . ?
C17 C24 1.375(15) . ?
C18 C29 1.384(14) . ?
C19 C21 1.417(15) . ?
C19 C28 1.414(15) . ?
C20 C21 1.463(14) . ?
C21 C33 1.380(13) . ?
C23 C30 1.374(15) . ?
C25 C32 1.370(15) . ?
C26 C34 1.374(15) . ?
C27 C35 1.359(15) . ?
C28 C42 1.379(17) . ?
C29 C36 1.412(15) . ?
C30 C35 1.390(17) . ?
C31 C37 1.422(17) . ?
C31 C41 1.408(17) . ?
C32 C34 1.390(16) . ?
C33 C40 1.396(16) . ?
C36 C38 1.351(16) . ?
C37 C43 1.388(16) . ?
C39 N13 1.113(16) . ?
C40 C42 1.354(19) . ?
C41 C44 1.326(19) . ?
C43 C45 1.349(19) . ?
C44 C45 1.41(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.575 -0.075 -0.248 371.2 52.7 3H2O
