#------------------------------------------------------------------------------
#$Date: 2022-08-30 00:42:28 +0200 (Tue 30 de Aug de 2022) $
#$Revision: 277447 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/53/7245389.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_7245389
loop_
_publ_author_name
'Ashebr, Tesfay'
'Li, Xiao-Lei'
'Zhao, Chen'
'Yang, Qianqian'
'Tang, Jinkui'
_publ_section_title
;
 Bis-pyrazolone-based dysprosium(III) complexes: zero-field
 single-molecule magnet behavior in the [2 × 2] grid DyIII4 cluster
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01067D
_journal_year                    2022
_chemical_formula_moiety         'C152 H136 Dy2 N34 O12, 2(C6 H15 N)'
_chemical_formula_sum            'C164 H166 Dy2 N36 O12'
_chemical_formula_weight         3158.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.510(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.329(3)
_cell_length_b                   16.6830(14)
_cell_length_c                   30.194(2)
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.32
_cell_volume                     17229(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            66146
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.177
_diffrn_reflns_theta_max         25.177
_diffrn_reflns_theta_min         2.047
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7530.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             6520
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         15339
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1126P)²+140.4843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8461
_reflns_number_total             15339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01067d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        17228(2)
_cod_database_code               7245389
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C81-C5
 1.5 with sigma of 0.02
 O6-N18
 3.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C65 \\sim C37 \\sim C39 \\sim C77 \\sim C19 \\sim C73: within 3.8A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 3.8A
C64 \\sim C74 \\sim C35 \\sim C9 \\sim C69 \\sim C79 \\sim C55 \\sim C21:
within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.01 within 3.8A
N1 \\sim C81 \\sim C5: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.01 within 3.8A
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C33(H33A,H33B), C67(H67A,H67B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N13(H13), N14(H14), C20(H20), C30(H30), C34(H34), C40(H40),
 C44(H44), C48(H48), C60(H60), C62(H62), C66(H66), C70(H70), C72(H72), C76(H76),
  C78(H78), C80(H80), C82(H82), C41(H41), C21(H21), C43(H43), C11(H11),
 C45(H45), C49(H49), C25(H25), C51(H51), C13(H13A), C27(H27), C55(H55), C7(H7),
 C59(H59), C31(H31), C35(H35), C9(H9), C73(H73), C37(H37), C19(H19), C77(H77),
 C39(H39)
3.c Tetrahedral OH refined with riding coordinates:
 O6(H6)
3.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C3(H3A,H3B,H3C), C53(H53A,H53B,H53C), C57(H57A,H57B,
 H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C), C17(H17A,
 H17B,H17C), C71(H71A,H71B,H71C), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C),
 C5(H5A,H5B,H5C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 286 electrons were 
found in a volume of 3400Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CH3CN] per Asymmetric Unit 
which account for 264 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
'-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
Dy1 Dy 0.54991(2) 0.60184(3) 0.36857(2) 0.04156(17) Uani 1 1 d . . . . .
O2 O 0.52180(17) 0.6965(4) 0.3993(2) 0.0456(16) Uani 1 1 d . . . . .
O3 O 0.57297(16) 0.6876(4) 0.3235(2) 0.0389(14) Uani 1 1 d . . . . .
O1 O 0.61342(17) 0.5492(4) 0.37485(19) 0.0399(15) Uani 1 1 d . . . . .
O4 O 0.50202(18) 0.6366(4) 0.1944(2) 0.0473(17) Uani 1 1 d . . . . .
O5 O 0.44040(18) 0.5249(4) 0.0672(2) 0.0478(16) Uani 1 1 d . . . . .
O6 O 0.68847(19) 0.3683(4) 0.4024(2) 0.0545(18) Uani 1 1 d D . . . .
H6 H 0.685213 0.318953 0.405599 0.082 Uiso 1 1 calc R U . . .
N2 N 0.60331(19) 0.6714(4) 0.4298(2) 0.0369(17) Uani 1 1 d . . . . .
N4 N 0.6730(2) 0.5209(4) 0.4217(3) 0.0429(19) Uani 1 1 d . . . . .
H4 H 0.680033 0.488502 0.402125 0.051 Uiso 1 1 calc R U . . .
N10 N 0.6213(2) 0.7887(4) 0.3363(3) 0.0433(19) Uani 1 1 d . . . . .
N12 N 0.5990(2) 0.5828(5) 0.2426(3) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.6382(2) 0.6269(4) 0.4372(3) 0.0408(19) Uani 1 1 d . . . . .
H3 H 0.658571 0.639774 0.459511 0.049 Uiso 1 1 calc R U . . .
N17 N 0.4486(2) 0.4440(5) 0.0074(3) 0.047(2) Uani 1 1 d . . . . .
N13 N 0.5649(2) 0.6257(5) 0.2360(3) 0.0440(19) Uani 1 1 d . . . . .
H13 H 0.563124 0.667483 0.253190 0.053 Uiso 1 1 calc R U . . .
N5 N 0.6954(2) 0.5296(5) 0.4663(3) 0.048(2) Uani 1 1 d . . . . .
N11 N 0.6571(2) 0.8046(5) 0.3273(3) 0.049(2) Uani 1 1 d . . . . .
N14 N 0.5409(2) 0.5379(5) 0.1777(3) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.561932 0.507784 0.186775 0.061 Uiso 1 1 calc R U . . .
N15 N 0.5132(2) 0.5219(5) 0.1377(3) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.6063(3) 0.7159(5) 0.3183(3) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.7890(2) 0.3840(5) 0.4142(3) 0.054(2) Uani 1 1 d . . . . .
N7 N 0.7520(2) 0.3499(5) 0.3964(3) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.6334(3) 0.6863(5) 0.2961(3) 0.038(2) Uani 1 1 d . . . . .
N9 N 0.5062(2) 0.8110(5) 0.4352(3) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.6398(3) 0.5651(5) 0.4099(3) 0.039(2) Uani 1 1 d . . . . .
N18 N 0.6389(3) 0.2922(5) 0.4520(3) 0.063(2) Uani 1 1 d D . . . .
C8 C 0.6643(3) 0.7421(6) 0.3037(3) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.6403(3) 0.7522(5) 0.4923(3) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.7840(3) 0.4358(5) 0.4444(3) 0.042(2) Uani 1 1 d . . . . .
N16 N 0.4756(3) 0.3885(5) -0.0012(3) 0.063(2) Uani 1 1 d . . . . .
C14 C 0.6036(3) 0.7311(5) 0.4578(3) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.6304(2) 0.6108(5) 0.2703(3) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.6039(3) 0.8509(5) 0.3571(3) 0.042(2) Uani 1 1 d . . . . .
C20 C 0.7267(3) 0.5079(6) 0.3184(3) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.744658 0.501522 0.347440 0.057 Uiso 1 1 calc R U . . .
N1 N 0.5483(3) 0.4915(6) 0.3104(3) 0.077(3) Uani 1 1 d . U . . .
C22 C 0.7444(3) 0.4397(6) 0.4478(3) 0.043(2) Uani 1 1 d . . . . .
N8 N 0.5243(3) 0.8689(6) 0.4666(4) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.7347(3) 0.4726(6) 0.2812(4) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.7281(3) 0.4908(5) 0.4775(3) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.4127(3) 0.4503(6) -0.0257(3) 0.052(3) Uani 1 1 d . . . . .
C30 C 0.6934(3) 0.5525(6) 0.3152(3) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.688691 0.576644 0.341835 0.056 Uiso 1 1 calc R U . . .
C32 C 0.4610(3) 0.4752(6) 0.0509(3) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.7811(3) 0.2477(6) 0.3587(4) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.805914 0.259887 0.378485 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5680(3) 0.7774(6) 0.4552(3) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.7480(3) 0.2877(6) 0.3631(3) 0.046(2) Uani 1 1 d . . . . .
C40 C 0.6718(3) 0.7869(6) 0.4790(3) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.669396 0.799747 0.447785 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5346(2) 0.6017(6) 0.2026(3) 0.039(2) Uani 1 1 d . . . . .
C44 C 0.3499(3) 0.5095(7) -0.0549(4) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.330982 0.548556 -0.052387 0.068 Uiso 1 1 calc R U . . .
C46 C 0.7488(3) 0.4978(5) 0.5264(3) 0.043(2) Uani 1 1 d . . . . .
C48 C 0.6452(3) 0.7337(7) 0.5384(3) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.624762 0.708200 0.548335 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7239(3) 0.3845(6) 0.4151(3) 0.043(2) Uani 1 1 d . . . . .
C52 C 0.7819(3) 0.5033(6) 0.6213(3) 0.055(3) Uani 1 1 d . . . . .
C54 C 0.6666(3) 0.5624(5) 0.2732(3) 0.044(2) Uani 1 1 d . . . . .
C56 C 0.7106(3) 0.7873(6) 0.5574(4) 0.053(3) Uani 1 1 d . . . . .
C58 C 0.5312(3) 0.7556(6) 0.4274(3) 0.046(2) Uani 1 1 d . . . . .
C60 C 0.6742(3) 0.5265(6) 0.2359(4) 0.052(3) Uani 1 1 d . . . . .
H60 H 0.655922 0.532006 0.207043 0.063 Uiso 1 1 calc R U . . .
C62 C 0.4043(3) 0.3940(7) -0.0617(4) 0.059(3) Uani 1 1 d . . . . .
H62 H 0.423160 0.354933 -0.064362 0.071 Uiso 1 1 calc R U . . .
C64 C 0.5215(3) 0.4600(6) 0.1150(3) 0.047(2) Uani 1 1 d . U . . .
C66 C 0.3862(3) 0.5088(6) -0.0233(4) 0.055(3) Uani 1 1 d . . . . .
H66 H 0.392571 0.548831 -0.000191 0.065 Uiso 1 1 calc R U . . .
C68 C 0.4971(3) 0.4399(6) 0.0702(3) 0.046(2) Uani 1 1 d . . . . .
C70 C 0.5640(3) 0.8547(6) 0.3507(4) 0.053(3) Uani 1 1 d . . . . .
H70 H 0.547570 0.813902 0.334291 0.064 Uiso 1 1 calc R U . . .
C72 C 0.7062(3) 0.8026(6) 0.5108(4) 0.055(3) Uani 1 1 d . . . . .
H72 H 0.727601 0.824279 0.500946 0.066 Uiso 1 1 calc R U . . .
C74 C 0.5554(3) 0.4062(6) 0.1338(3) 0.053(2) Uani 1 1 d . U . . .
C76 C 0.7081(3) 0.4820(6) 0.2389(4) 0.058(3) Uani 1 1 d . . . . .
H76 H 0.712972 0.458245 0.212303 0.070 Uiso 1 1 calc R U . . .
C78 C 0.7448(3) 0.5640(6) 0.5526(3) 0.046(2) Uani 1 1 d . . . . .
H78 H 0.730329 0.608768 0.537987 0.056 Uiso 1 1 calc R U . . .
C80 C 0.6283(3) 0.9097(6) 0.3822(4) 0.054(3) Uani 1 1 d . . . . .
H80 H 0.655785 0.906471 0.386563 0.065 Uiso 1 1 calc R U . . .
C82 C 0.5485(3) 0.9194(6) 0.3688(4) 0.063(3) Uani 1 1 d . . . . .
H82 H 0.520945 0.923446 0.363536 0.076 Uiso 1 1 calc R U . . .
C41 C 0.6804(3) 0.7528(7) 0.5699(4) 0.063(3) Uani 1 1 d . . . . .
H41 H 0.683125 0.740896 0.601306 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5929(4) 0.4254(8) 0.1338(4) 0.070(3) Uani 1 1 d . U . . .
H21 H 0.598471 0.476433 0.122955 0.085 Uiso 1 1 calc R U . . .
C43 C 0.7777(3) 0.1893(6) 0.3251(4) 0.057(3) Uani 1 1 d . . . . .
H43 H 0.800507 0.162218 0.321872 0.069 Uiso 1 1 calc R U . . .
C11 C 0.7124(3) 0.2677(7) 0.3351(4) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.689415 0.294356 0.338294 0.077 Uiso 1 1 calc R U . . .
C45 C 0.7864(3) 0.4368(6) 0.5961(4) 0.059(3) Uani 1 1 d . . . . .
H45 H 0.800412 0.391764 0.611096 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5620(4) 0.8463(6) 0.4784(4) 0.058(3) Uani 1 1 d . . . . .
C47 C 0.8173(3) 0.4857(6) 0.4692(4) 0.058(3) Uani 1 1 d . . . . .
H47A H 0.840159 0.474953 0.457138 0.087 Uiso 1 1 calc R U . . .
H47B H 0.823609 0.472686 0.501847 0.087 Uiso 1 1 calc R U . . .
H47C H 0.810298 0.542506 0.464874 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6994(3) 0.7441(6) 0.2851(4) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.713295 0.692931 0.291419 0.089 Uiso 1 1 calc R U . . .
H3B H 0.716639 0.787719 0.299603 0.089 Uiso 1 1 calc R U . . .
H3C H 0.691290 0.752944 0.251978 0.089 Uiso 1 1 calc R U . . .
C49 C 0.7611(3) 0.5675(6) 0.5991(4) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.757953 0.614199 0.615846 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7708(3) 0.4342(7) 0.5492(4) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.775112 0.388420 0.532433 0.065 Uiso 1 1 calc R U . . .
C51 C 0.3411(3) 0.4540(8) -0.0899(4) 0.069(3) Uani 1 1 d . . . . .
H51 H 0.316432 0.455574 -0.111609 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3681(3) 0.3962(7) -0.0931(4) 0.070(3) Uani 1 1 d . . . . .
H13A H 0.361899 0.357669 -0.117039 0.085 Uiso 1 1 calc R U . . .
C53 C 0.7717(4) 0.4241(8) 0.2851(5) 0.082(4) Uani 1 1 d . . . . .
H53A H 0.790378 0.455525 0.273084 0.124 Uiso 1 1 calc R U . . .
H53B H 0.765382 0.374487 0.267366 0.124 Uiso 1 1 calc R U . . .
H53C H 0.783271 0.410975 0.317244 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6121(4) 0.9719(7) 0.4005(4) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.628629 1.011723 0.417853 0.082 Uiso 1 1 calc R U . . .
C55 C 0.6234(4) 0.3708(8) 0.1496(4) 0.078(3) Uani 1 1 d . U . . .
H55 H 0.649398 0.382989 0.148388 0.093 Uiso 1 1 calc R U . . .
C7 C 0.5714(4) 0.9779(7) 0.3941(5) 0.078(4) Uani 1 1 d . . . . .
H7 H 0.560080 1.021098 0.406783 0.094 Uiso 1 1 calc R U . . .
C57 C 0.5903(4) 0.8999(7) 0.5103(5) 0.082(4) Uani 1 1 d . . . . .
H57A H 0.598444 0.874596 0.540463 0.123 Uiso 1 1 calc R U . . .
H57B H 0.577827 0.951456 0.512964 0.123 Uiso 1 1 calc R U . . .
H57C H 0.613317 0.908609 0.498215 0.123 Uiso 1 1 calc R U . . .
C29 C 0.5039(3) 0.3871(6) 0.0366(4) 0.057(3) Uani 1 1 d . . . . .
C59 C 0.7430(4) 0.1702(7) 0.2970(4) 0.067(3) Uani 1 1 d . . . . .
H59 H 0.741137 0.130712 0.273902 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6043(3) 0.3431(8) 0.4350(4) 0.072(3) Uani 1 1 d . . . . .
H15A H 0.585410 0.331804 0.453560 0.086 Uiso 1 1 calc R U . . .
H15B H 0.612417 0.399779 0.440381 0.086 Uiso 1 1 calc R U . . .
C61 C 0.7492(3) 0.8076(8) 0.5908(4) 0.081(4) Uani 1 1 d . . . . .
H61A H 0.766482 0.760768 0.594907 0.122 Uiso 1 1 calc R U . . .
H61B H 0.744540 0.822975 0.620255 0.122 Uiso 1 1 calc R U . . .
H61C H 0.761605 0.852317 0.578646 0.122 Uiso 1 1 calc R U . . .
C31 C 0.7098(4) 0.2096(8) 0.3027(4) 0.077(4) Uani 1 1 d . . . . .
H31 H 0.684904 0.195845 0.283712 0.093 Uiso 1 1 calc R U . . .
C63 C 0.8002(4) 0.5066(7) 0.6725(4) 0.075(4) Uani 1 1 d . . . . .
H63A H 0.779537 0.508595 0.688879 0.113 Uiso 1 1 calc R U . . .
H63B H 0.816600 0.554609 0.679739 0.113 Uiso 1 1 calc R U . . .
H63C H 0.816325 0.458772 0.681921 0.113 Uiso 1 1 calc R U . . .
C2 C 0.7007(4) 0.2767(7) 0.5122(4) 0.073(3) Uani 1 1 d . . . . .
H2A H 0.714964 0.285305 0.488615 0.110 Uiso 1 1 calc R U . . .
H2B H 0.697661 0.219091 0.516506 0.110 Uiso 1 1 calc R U . . .
H2C H 0.715430 0.300624 0.541071 0.110 Uiso 1 1 calc R U . . .
C65 C 0.4658(4) 0.8185(8) 0.4154(6) 0.088(4) Uani 1 1 d . U . . .
C33 C 0.6625(4) 0.3140(7) 0.4981(4) 0.065(3) Uani 1 1 d . . . . .
H33A H 0.666050 0.372910 0.499293 0.077 Uiso 1 1 calc R U . . .
H33B H 0.647494 0.299716 0.520620 0.077 Uiso 1 1 calc R U . . .
C67 C 0.6348(4) 0.2068(7) 0.4418(5) 0.084(4) Uani 1 1 d . . . . .
H67A H 0.660720 0.180411 0.449409 0.101 Uiso 1 1 calc R U . . .
H67B H 0.622426 0.198271 0.408912 0.101 Uiso 1 1 calc R U . . .
C17 C 0.5381(4) 0.3345(8) 0.0361(5) 0.085(4) Uani 1 1 d . . . . .
H17A H 0.532698 0.304221 0.007364 0.128 Uiso 1 1 calc R U . . .
H17B H 0.542447 0.297060 0.061909 0.128 Uiso 1 1 calc R U . . .
H17C H 0.561405 0.367618 0.038689 0.128 Uiso 1 1 calc R U . . .
C69 C 0.6146(5) 0.2991(9) 0.1670(5) 0.089(3) Uani 1 1 d . U . . .
C35 C 0.5479(4) 0.3330(8) 0.1511(4) 0.082(3) Uani 1 1 d . U . . .
H35 H 0.521961 0.319330 0.151783 0.099 Uiso 1 1 calc R U . . .
C71 C 0.5842(4) 0.3339(10) 0.3871(5) 0.096(5) Uani 1 1 d . . . . .
H71A H 0.602881 0.340941 0.368266 0.144 Uiso 1 1 calc R U . . .
H71B H 0.563500 0.374262 0.378639 0.144 Uiso 1 1 calc R U . . .
H71C H 0.572652 0.280197 0.381993 0.144 Uiso 1 1 calc R U . . .
C9 C 0.5779(5) 0.2798(9) 0.1673(5) 0.088(3) Uani 1 1 d . U . . .
H9 H 0.572564 0.229083 0.178745 0.106 Uiso 1 1 calc R U . . .
C73 C 0.4477(4) 0.7762(9) 0.3749(7) 0.109(4) Uani 1 1 d . U . . .
H73 H 0.462582 0.741199 0.361023 0.131 Uiso 1 1 calc R U . . .
C37 C 0.4426(4) 0.8692(9) 0.4339(7) 0.110(4) Uani 1 1 d . U . . .
H37 H 0.453356 0.899146 0.460852 0.132 Uiso 1 1 calc R U . . .
C75 C 0.6085(5) 0.1715(9) 0.4716(7) 0.128(6) Uani 1 1 d . . . . .
H75A H 0.582174 0.194276 0.461699 0.191 Uiso 1 1 calc R U . . .
H75B H 0.619782 0.184996 0.503840 0.191 Uiso 1 1 calc R U . . .
H75C H 0.607099 0.113108 0.468104 0.191 Uiso 1 1 calc R U . . .
C19 C 0.4086(4) 0.7867(9) 0.3562(7) 0.113(4) Uani 1 1 d . U . . .
H19 H 0.396471 0.758770 0.328911 0.136 Uiso 1 1 calc R U . . .
C77 C 0.3866(4) 0.8354(10) 0.3753(8) 0.116(4) Uani 1 1 d . U . . .
H77 H 0.359280 0.840656 0.362119 0.140 Uiso 1 1 calc R U . . .
C39 C 0.4034(5) 0.8748(11) 0.4118(8) 0.124(4) Uani 1 1 d . U . . .
H39 H 0.387683 0.910024 0.424406 0.148 Uiso 1 1 calc R U . . .
C79 C 0.6488(4) 0.2391(9) 0.1832(5) 0.098(3) Uani 1 1 d . U . . .
H79A H 0.646867 0.196551 0.160406 0.147 Uiso 1 1 calc R U . . .
H79B H 0.647461 0.215508 0.212533 0.147 Uiso 1 1 calc R U . . .
H79C H 0.673745 0.267356 0.187041 0.147 Uiso 1 1 calc R U . . .
C5 C 0.6060(6) 0.3955(10) 0.2775(6) 0.120(4) Uani 1 1 d D U . . .
H5A H 0.601901 0.399166 0.244259 0.180 Uiso 1 1 calc R U . . .
H5B H 0.604880 0.339210 0.286368 0.180 Uiso 1 1 calc R U . . .
H5C H 0.631575 0.417940 0.292604 0.180 Uiso 1 1 calc R U . . .
C81 C 0.5719(6) 0.4458(11) 0.2930(6) 0.130(5) Uani 1 1 d D 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'
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
O2 Dy1 O3 93.9(2) . . ?
O2 Dy1 O1 138.8(2) . . ?
O2 Dy1 O4 79.7(2) . 2_655 ?
O2 Dy1 O5 91.9(2) . 2_655 ?
O2 Dy1 N2 72.4(2) . . ?
O2 Dy1 N15 85.9(3) . 2_655 ?
O2 Dy1 N1 152.0(3) . . ?
O3 Dy1 O1 78.8(2) . . ?
O3 Dy1 O4 71.6(2) . 2_655 ?
O3 Dy1 O5 150.2(2) . 2_655 ?
O3 Dy1 N2 80.6(2) . . ?
O3 Dy1 N15 136.2(2) . 2_655 ?
O3 Dy1 N1 89.5(3) . . ?
O1 Dy1 N2 66.4(2) . . ?
O1 Dy1 N15 127.0(2) . 2_655 ?
O1 Dy1 N1 69.1(3) . . ?
O4 Dy1 O1 133.2(2) 2_655 . ?
O4 Dy1 N2 138.8(2) 2_655 . ?
O4 Dy1 N15 65.3(2) 2_655 2_655 ?
O4 Dy1 N1 75.1(3) 2_655 . ?
O5 Dy1 O1 77.7(2) 2_655 . ?
O5 Dy1 O4 138.1(2) 2_655 2_655 ?
O5 Dy1 N2 73.4(2) 2_655 . ?
O5 Dy1 N15 73.3(2) 2_655 2_655 ?
O5 Dy1 N1 98.8(3) 2_655 . ?
N2 Dy1 N15 139.3(2) . 2_655 ?
N1 Dy1 N2 135.5(3) . . ?
N1 Dy1 N15 72.7(3) . 2_655 ?
C58 O2 Dy1 139.6(6) . . ?
C1 O3 Dy1 140.1(5) . . ?
C6 O1 Dy1 118.6(6) . . ?
C42 O4 Dy1 122.2(5) . 2_655 ?
C32 O5 Dy1 135.6(6) . 2_655 ?
C50 O6 H6 109.5 . . ?
N3 N2 Dy1 109.4(5) . . ?
C14 N2 Dy1 134.2(6) . . ?
C14 N2 N3 115.8(7) . . ?
N5 N4 H4 121.9 . . ?
C6 N4 H4 121.9 . . ?
C6 N4 N5 116.2(7) . . ?
N11 N10 C18 117.5(7) . . ?
C1 N10 N11 111.7(7) . . ?
C1 N10 C18 130.3(8) . . ?
C16 N12 N13 118.9(8) . . ?
N2 N3 H3 120.6 . . ?
C6 N3 N2 118.8(7) . . ?
C6 N3 H3 120.6 . . ?
N16 N17 C28 116.8(8) . . ?
C32 N17 N16 111.0(8) . . ?
C32 N17 C28 131.6(9) . . ?
N12 N13 H13 121.3 . . ?
C42 N13 N12 117.5(7) . . ?
C42 N13 H13 121.3 . . ?
C26 N5 N4 117.0(8) . . ?
C8 N11 N10 105.2(7) . . ?
N15 N14 H14 121.3 . . ?
C42 N14 H14 121.3 . . ?
C42 N14 N15 117.3(7) . . ?
N14 N15 Dy1 112.2(5) . 2_655 ?
C64 N15 Dy1 132.3(6) . 2_655 ?
C64 N15 N14 114.1(8) . . ?
O3 C1 N10 122.4(8) . . ?
O3 C1 C4 132.5(8) . . ?
N10 C1 C4 105.0(8) . . ?
C12 N6 N7 105.0(8) . . ?
N6 N7 C38 118.7(8) . . ?
C50 N7 N6 111.7(8) . . ?
C50 N7 C38 129.6(8) . . ?
C1 C4 C8 106.6(8) . . ?
C1 C4 C16 126.3(8) . . ?
C8 C4 C16 127.0(9) . . ?
N8 N9 C65 118.0(10) . . ?
C58 N9 N8 113.1(8) . . ?
C58 N9 C65 128.9(11) . . ?
O1 C6 N4 121.3(8) . . ?
O1 C6 N3 123.4(8) . . ?
N3 C6 N4 115.3(8) . . ?
C15 N18 C33 114.2(9) . . ?
C67 N18 C15 117.4(10) . . ?
C67 N18 C33 116.3(9) . . ?
N11 C8 C4 111.3(9) . . ?
N11 C8 C3 118.5(9) . . ?
C4 C8 C3 129.8(9) . . ?
C40 C10 C14 121.0(8) . . ?
C48 C10 C14 120.9(9) . . ?
C48 C10 C40 118.0(9) . . ?
N6 C12 C22 112.8(8) . . ?
N6 C12 C47 119.8(9) . . ?
C22 C12 C47 127.4(9) . . ?
C29 N16 N17 104.8(8) . . ?
N2 C14 C10 119.8(8) . . ?
N2 C14 C36 120.2(8) . . ?
C36 C14 C10 120.0(8) . . ?
N12 C16 C4 126.0(8) . . ?
N12 C16 C54 115.0(8) . . ?
C4 C16 C54 118.9(7) . . ?
C70 C18 N10 120.5(8) . . ?
C70 C18 C80 121.0(9) . . ?
C80 C18 N10 118.4(9) . . ?
C24 C20 H20 119.1 . . ?
C24 C20 C30 121.8(9) . . ?
C30 C20 H20 119.1 . . ?
C81 N1 Dy1 141.5(12) . . ?
C12 C22 C26 127.9(9) . . ?
C50 C22 C12 105.0(8) . . ?
C50 C22 C26 127.1(9) . . ?
C23 N8 N9 103.9(8) . . ?
C20 C24 C76 118.5(9) . . ?
C20 C24 C53 121.3(10) . . ?
C76 C24 C53 120.2(11) . . ?
N5 C26 C22 126.7(9) . . ?
N5 C26 C46 113.9(8) . . ?
C22 C26 C46 119.3(8) . . ?
N17 C28 C62 118.4(9) . . ?
C66 C28 N17 121.3(9) . . ?
C66 C28 C62 120.3(10) . . ?
C20 C30 H30 119.9 . . ?
C20 C30 C54 120.3(10) . . ?
C54 C30 H30 119.9 . . ?
O5 C32 N17 122.4(9) . . ?
O5 C32 C68 131.3(9) . . ?
N17 C32 C68 106.2(8) . . ?
C38 C34 H34 120.4 . . ?
C38 C34 C43 119.1(10) . . ?
C43 C34 H34 120.4 . . ?
C58 C36 C14 123.3(9) . . ?
C23 C36 C14 130.4(9) . . ?
C23 C36 C58 106.3(9) . . ?
C34 C38 N7 118.9(9) . . ?
C11 C38 N7 121.6(9) . . ?
C11 C38 C34 119.6(10) . . ?
C10 C40 H40 119.7 . . ?
C72 C40 C10 120.5(10) . . ?
C72 C40 H40 119.7 . . ?
O4 C42 N13 122.0(8) . . ?
O4 C42 N14 121.7(7) . . ?
N13 C42 N14 116.2(8) . . ?
C66 C44 H44 119.6 . . ?
C51 C44 H44 119.6 . . ?
C51 C44 C66 120.8(11) . . ?
C78 C46 C26 122.5(8) . . ?
C78 C46 C25 116.7(9) . . ?
C25 C46 C26 120.5(9) . . ?
C10 C48 H48 120.2 . . ?
C10 C48 C41 119.6(10) . . ?
C41 C48 H48 120.2 . . ?
O6 C50 N7 123.5(9) . . ?
O6 C50 C22 131.1(9) . . ?
N7 C50 C22 105.4(8) . . ?
C45 C52 C63 120.9(10) . . ?
C49 C52 C45 118.6(10) . . ?
C49 C52 C63 120.4(10) . . ?
C30 C54 C16 119.6(9) . . ?
C60 C54 C16 122.2(9) . . ?
C60 C54 C30 118.2(9) . . ?
C72 C56 C61 118.8(10) . . ?
C41 C56 C72 117.6(10) . . ?
C41 C56 C61 123.6(11) . . ?
O2 C58 N9 125.0(9) . . ?
O2 C58 C36 129.6(9) . . ?
N9 C58 C36 105.4(9) . . ?
C54 C60 H60 119.1 . . ?
C54 C60 C76 121.8(10) . . ?
C76 C60 H60 119.1 . . ?
C28 C62 H62 120.4 . . ?
C13 C62 C28 119.2(11) . . ?
C13 C62 H62 120.4 . . ?
N15 C64 C68 120.8(8) . . ?
N15 C64 C74 122.5(9) . . ?
C68 C64 C74 116.7(9) . . ?
C28 C66 C44 119.5(10) . . ?
C28 C66 H66 120.3 . . ?
C44 C66 H66 120.3 . . ?
C32 C68 C64 124.2(9) . . ?
C32 C68 C29 105.4(8) . . ?
C29 C68 C64 130.3(9) . . ?
C18 C70 H70 120.9 . . ?
C18 C70 C82 118.2(10) . . ?
C82 C70 H70 120.9 . . ?
C40 C72 C56 121.6(10) . . ?
C40 C72 H72 119.2 . . ?
C56 C72 H72 119.2 . . ?
C21 C74 C64 123.3(10) . . ?
C21 C74 C35 119.1(11) . . ?
C35 C74 C64 117.6(11) . . ?
C24 C76 C60 119.5(10) . . ?
C24 C76 H76 120.2 . . ?
C60 C76 H76 120.2 . . ?
C46 C78 H78 118.7 . . ?
C49 C78 C46 122.6(10) . . ?
C49 C78 H78 118.7 . . ?
C18 C80 H80 120.3 . . ?
C27 C80 C18 119.4(10) . . ?
C27 C80 H80 120.3 . . ?
C70 C82 H82 118.7 . . ?
C7 C82 C70 122.7(11) . . ?
C7 C82 H82 118.7 . . ?
C48 C41 H41 118.7 . . ?
C56 C41 C48 122.5(10) . . ?
C56 C41 H41 118.7 . . ?
C74 C21 H21 119.6 . . ?
C74 C21 C55 120.8(13) . . ?
C55 C21 H21 119.6 . . ?
C34 C43 H43 119.1 . . ?
C59 C43 C34 121.8(11) . . ?
C59 C43 H43 119.1 . . ?
C38 C11 H11 120.0 . . ?
C31 C11 C38 120.0(11) . . ?
C31 C11 H11 120.0 . . ?
C52 C45 H45 119.4 . . ?
C52 C45 C25 121.3(10) . . ?
C25 C45 H45 119.4 . . ?
N8 C23 C36 111.4(10) . . ?
N8 C23 C57 117.5(10) . . ?
C36 C23 C57 130.9(11) . . ?
C12 C47 H47A 109.5 . . ?
C12 C47 H47B 109.5 . . ?
C12 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 C3 H3A 109.5 . . ?
C8 C3 H3B 109.5 . . ?
C8 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C52 C49 C78 120.0(10) . . ?
C52 C49 H49 120.0 . . ?
C78 C49 H49 120.0 . . ?
C46 C25 H25 119.6 . . ?
C45 C25 C46 120.8(10) . . ?
C45 C25 H25 119.6 . . ?
C44 C51 H51 120.1 . . ?
C13 C51 C44 119.8(10) . . ?
C13 C51 H51 120.1 . . ?
C62 C13 H13A 119.8 . . ?
C51 C13 C62 120.4(10) . . ?
C51 C13 H13A 119.8 . . ?
C24 C53 H53A 109.5 . . ?
C24 C53 H53B 109.5 . . ?
C24 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C80 C27 H27 119.5 . . ?
C80 C27 C7 121.0(10) . . ?
C7 C27 H27 119.5 . . ?
C21 C55 H55 121.0 . . ?
C69 C55 C21 117.9(14) . . ?
C69 C55 H55 121.0 . . ?
C82 C7 C27 117.8(11) . . ?
C82 C7 H7 121.1 . . ?
C27 C7 H7 121.1 . . ?
C23 C57 H57A 109.5 . . ?
C23 C57 H57B 109.5 . . ?
C23 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N16 C29 C68 112.5(9) . . ?
N16 C29 C17 116.2(10) . . ?
C68 C29 C17 131.1(10) . . ?
C43 C59 H59 120.9 . . ?
C43 C59 C31 118.3(11) . . ?
C31 C59 H59 120.9 . . ?
N18 C15 H15A 108.2 . . ?
N18 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C71 C15 N18 116.3(12) . . ?
C71 C15 H15A 108.2 . . ?
C71 C15 H15B 108.2 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11 C31 C59 121.2(12) . . ?
C11 C31 H31 119.4 . . ?
C59 C31 H31 119.4 . . ?
C52 C63 H63A 109.5 . . ?
C52 C63 H63B 109.5 . . ?
C52 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C33 C2 H2A 109.5 . . ?
C33 C2 H2B 109.5 . . ?
C33 C2 H2C 109.5 . . ?
N9 C65 C73 120.7(12) . . ?
C37 C65 N9 121.4(15) . . ?
C37 C65 C73 117.8(13) . . ?
N18 C33 H33A 108.3 . . ?
N18 C33 H33B 108.3 . . ?
C2 C33 N18 115.8(10) . . ?
C2 C33 H33A 108.3 . . ?
C2 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
N18 C67 H67A 110.4 . . ?
N18 C67 H67B 110.4 . . ?
N18 C67 C75 106.8(12) . . ?
H67A C67 H67B 108.6 . . ?
C75 C67 H67A 110.4 . . ?
C75 C67 H67B 110.4 . . ?
C29 C17 H17A 109.5 . . ?
C29 C17 H17B 109.5 . . ?
C29 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C55 C69 C79 116.6(14) . . ?
C9 C69 C55 121.7(13) . . ?
C9 C69 C79 121.5(15) . . ?
C74 C35 H35 119.9 . . ?
C9 C35 C74 120.1(14) . . ?
C9 C35 H35 119.9 . . ?
C15 C71 H71A 109.5 . . ?
C15 C71 H71B 109.5 . . ?
C15 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C9 C35 120.2(15) . . ?
C69 C9 H9 119.9 . . ?
C35 C9 H9 119.9 . . ?
C65 C73 H73 120.6 . . ?
C19 C73 C65 118.8(16) . . ?
C19 C73 H73 120.6 . . ?
C65 C37 H37 121.0 . . ?
C39 C37 C65 118.0(18) . . ?
C39 C37 H37 121.0 . . ?
C67 C75 H75A 109.5 . . ?
C67 C75 H75B 109.5 . . ?
C67 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C19 H19 118.9 . . ?
C77 C19 C73 122.1(19) . . ?
C77 C19 H19 118.9 . . ?
C19 C77 H77 120.7 . . ?
C39 C77 C19 118.6(16) . . ?
C39 C77 H77 120.7 . . ?
C37 C39 H39 117.7 . . ?
C77 C39 C37 124.5(18) . . ?
C77 C39 H39 117.7 . . ?
C69 C79 H79A 109.5 . . ?
C69 C79 H79B 109.5 . . ?
C69 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C81 C5 H5A 109.5 . . ?
C81 C5 H5B 109.5 . . ?
C81 C5 H5C 109.5 . . ?
N1 C81 C5 171.5(18) . . ?
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 O2 2.192(6) . ?
Dy1 O3 2.262(6) . ?
Dy1 O1 2.372(6) . ?
Dy1 O4 2.360(5) 2_655 ?
Dy1 O5 2.279(6) 2_655 ?
Dy1 N2 2.565(7) . ?
Dy1 N15 2.565(8) 2_655 ?
Dy1 N1 2.535(11) . ?
O2 C58 1.287(11) . ?
O3 C1 1.313(10) . ?
O1 C6 1.250(10) . ?
O4 C42 1.258(10) . ?
O5 C32 1.281(11) . ?
O6 H6 0.8400 . ?
O6 C50 1.245(11) . ?
N2 N3 1.407(9) . ?
N2 C14 1.304(11) . ?
N4 H4 0.8800 . ?
N4 N5 1.388(10) . ?
N4 C6 1.358(11) . ?
N10 N11 1.386(10) . ?
N10 C1 1.381(11) . ?
N10 C18 1.429(12) . ?
N12 N13 1.371(10) . ?
N12 C16 1.296(11) . ?
N3 H3 0.8800 . ?
N3 C6 1.331(11) . ?
N17 N16 1.401(11) . ?
N17 C28 1.410(12) . ?
N17 C32 1.376(11) . ?
N13 H13 0.8800 . ?
N13 C42 1.337(10) . ?
N5 C26 1.295(11) . ?
N11 C8 1.321(12) . ?
N14 H14 0.8800 . ?
N14 N15 1.377(10) . ?
N14 C42 1.354(11) . ?
N15 C64 1.311(12) . ?
C1 C4 1.389(12) . ?
N6 N7 1.405(11) . ?
N6 C12 1.300(12) . ?
N7 C38 1.428(12) . ?
N7 C50 1.382(12) . ?
C4 C8 1.409(13) . ?
C4 C16 1.472(12) . ?
N9 N8 1.391(12) . ?
N9 C58 1.338(12) . ?
N9 C65 1.410(15) . ?
N18 C15 1.471(13) . ?
N18 C33 1.477(14) . ?
N18 C67 1.458(14) . ?
C8 C3 1.484(14) . ?
C10 C14 1.489(12) . ?
C10 C40 1.399(14) . ?
C10 C48 1.394(13) . ?
C12 C22 1.431(13) . ?
C12 C47 1.483(13) . ?
N16 C29 1.316(13) . ?
C14 C36 1.462(13) . ?
C16 C54 1.497(13) . ?
C18 C70 1.375(14) . ?
C18 C80 1.395(13) . ?
C20 H20 0.9500 . ?
C20 C24 1.360(14) . ?
C20 C30 1.376(13) . ?
N1 C81 1.330(19) . ?
C22 C26 1.455(13) . ?
C22 C50 1.409(13) . ?
N8 C23 1.343(14) . ?
C24 C76 1.391(15) . ?
C24 C53 1.517(14) . ?
C26 C46 1.481(13) . ?
C28 C62 1.410(14) . ?
C28 C66 1.366(14) . ?
C30 H30 0.9500 . ?
C30 C54 1.391(13) . ?
C32 C68 1.392(13) . ?
C34 H34 0.9500 . ?
C34 C38 1.381(13) . ?
C34 C43 1.391(14) . ?
C36 C58 1.408(13) . ?
C36 C23 1.390(14) . ?
C38 C11 1.370(14) . ?
C40 H40 0.9500 . ?
C40 C72 1.371(13) . ?
C44 H44 0.9500 . ?
C44 C66 1.396(14) . ?
C44 C51 1.379(15) . ?
C46 C78 1.387(13) . ?
C46 C25 1.391(13) . ?
C48 H48 0.9500 . ?
C48 C41 1.401(14) . ?
C52 C45 1.378(15) . ?
C52 C49 1.374(15) . ?
C52 C63 1.519(14) . ?
C54 C60 1.360(14) . ?
C56 C72 1.399(15) . ?
C56 C41 1.347(15) . ?
C56 C61 1.516(14) . ?
C60 H60 0.9500 . ?
C60 C76 1.392(14) . ?
C62 H62 0.9500 . ?
C62 C13 1.390(15) . ?
C64 C68 1.450(13) . ?
C64 C74 1.491(13) . ?
C66 H66 0.9500 . ?
C68 C29 1.411(14) . ?
C70 H70 0.9500 . ?
C70 C82 1.384(14) . ?
C72 H72 0.9500 . ?
C74 C21 1.363(16) . ?
C74 C35 1.380(16) . ?
C76 H76 0.9500 . ?
C78 H78 0.9500 . ?
C78 C49 1.379(14) . ?
C80 H80 0.9500 . ?
C80 C27 1.366(15) . ?
C82 H82 0.9500 . ?
C82 C7 1.370(16) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C55 1.399(16) . ?
C43 H43 0.9500 . ?
C43 C59 1.342(15) . ?
C11 H11 0.9500 . ?
C11 C31 1.363(15) . ?
C45 H45 0.9500 . ?
C45 C25 1.384(14) . ?
C23 C57 1.499(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C51 H51 0.9500 . ?
C51 C13 1.377(16) . ?
C13 H13A 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C7 1.406(17) . ?
C55 H55 0.9500 . ?
C55 C69 1.374(19) . ?
C7 H7 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 C17 1.495(15) . ?
C59 H59 0.9500 . ?
C59 C31 1.393(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C71 1.452(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C33 1.451(16) . ?
C65 C73 1.42(2) . ?
C65 C37 1.388(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C75 1.56(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 C9 1.34(2) . ?
C69 C79 1.552(17) . ?
C35 H35 0.9500 . ?
C35 C9 1.376(17) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C73 C19 1.369(17) . ?
C37 H37 0.9500 . ?
C37 C39 1.38(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C77 1.35(2) . ?
C77 H77 0.9500 . ?
C77 C39 1.29(2) . ?
C39 H39 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C81 1.629(16) . ?
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
Dy1 O2 C58 N9 170.8(7) . . . . ?
Dy1 O2 C58 C36 -8.3(17) . . . . ?
Dy1 O3 C1 N10 -97.4(10) . . . . ?
Dy1 O3 C1 C4 82.9(12) . . . . ?
Dy1 O1 C6 N4 161.8(7) . . . . ?
Dy1 O1 C6 N3 -20.6(12) . . . . ?
Dy1 O4 C42 N13 174.5(7) 2_655 . . . ?
Dy1 O4 C42 N14 -5.1(13) 2_655 . . . ?
Dy1 O5 C32 N17 -171.9(6) 2_655 . . . ?
Dy1 O5 C32 C68 10.4(17) 2_655 . . . ?
Dy1 N2 N3 C6 7.1(9) . . . . ?
Dy1 N2 C14 C10 175.1(6) . . . . ?
Dy1 N2 C14 C36 -5.1(13) . . . . ?
Dy1 N15 C64 C68 20.2(15) 2_655 . . . ?
Dy1 N15 C64 C74 -158.7(8) 2_655 . . . ?
O3 C1 C4 C8 -177.8(9) . . . . ?
O3 C1 C4 C16 1.5(15) . . . . ?
O5 C32 C68 C64 -5.8(18) . . . . ?
O5 C32 C68 C29 176.8(11) . . . . ?
N2 N3 C6 O1 8.0(13) . . . . ?
N2 N3 C6 N4 -174.3(8) . . . . ?
N2 C14 C36 C58 7.9(14) . . . . ?
N2 C14 C36 C23 -174.2(10) . . . . ?
N4 N5 C26 C22 1.0(14) . . . . ?
N4 N5 C26 C46 -175.4(8) . . . . ?
N10 N11 C8 C4 1.4(10) . . . . ?
N10 N11 C8 C3 174.6(8) . . . . ?
N10 C1 C4 C8 2.4(9) . . . . ?
N10 C1 C4 C16 -178.2(8) . . . . ?
N10 C18 C70 C82 -175.3(9) . . . . ?
N10 C18 C80 C27 176.7(10) . . . . ?
N12 N13 C42 O4 179.0(9) . . . . ?
N12 N13 C42 N14 -1.4(13) . . . . ?
N12 C16 C54 C30 -141.2(9) . . . . ?
N12 C16 C54 C60 38.1(14) . . . . ?
N3 N2 C14 C10 4.8(12) . . . . ?
N3 N2 C14 C36 -175.5(8) . . . . ?
N17 N16 C29 C68 -0.5(13) . . . . ?
N17 N16 C29 C17 -177.4(10) . . . . ?
N17 C28 C62 C13 176.1(10) . . . . ?
N17 C28 C66 C44 -175.4(10) . . . . ?
N17 C32 C68 C64 176.2(9) . . . . ?
N17 C32 C68 C29 -1.2(11) . . . . ?
N13 N12 C16 C4 -0.2(14) . . . . ?
N13 N12 C16 C54 -176.6(8) . . . . ?
N5 N4 C6 O1 -163.8(8) . . . . ?
N5 N4 C6 N3 18.4(12) . . . . ?
N5 C26 C46 C78 -28.1(13) . . . . ?
N5 C26 C46 C25 146.3(10) . . . . ?
N11 N10 C1 O3 178.5(7) . . . . ?
N11 N10 C1 C4 -1.7(9) . . . . ?
N11 N10 C18 C70 153.5(9) . . . . ?
N11 N10 C18 C80 -23.4(12) . . . . ?
N14 N15 C64 C68 -174.2(9) . . . . ?
N14 N15 C64 C74 6.8(14) . . . . ?
N15 N14 C42 O4 12.4(14) . . . . ?
N15 N14 C42 N13 -167.2(8) . . . . ?
N15 C64 C68 C32 -9.9(16) . . . . ?
N15 C64 C68 C29 166.7(11) . . . . ?
N15 C64 C74 C21 -78.8(14) . . . . ?
N15 C64 C74 C35 102.5(13) . . . . ?
C1 N10 N11 C8 0.2(10) . . . . ?
C1 N10 C18 C70 -18.3(15) . . . . ?
C1 N10 C18 C80 164.7(9) . . . . ?
C1 C4 C8 N11 -2.5(11) . . . . ?
C1 C4 C8 C3 -174.7(10) . . . . ?
C1 C4 C16 N12 41.3(14) . . . . ?
C1 C4 C16 C54 -142.5(9) . . . . ?
N6 N7 C38 C34 18.1(14) . . . . ?
N6 N7 C38 C11 -161.2(10) . . . . ?
N6 N7 C50 O6 174.8(9) . . . . ?
N6 N7 C50 C22 -3.1(10) . . . . ?
N6 C12 C22 C26 -179.6(9) . . . . ?
N6 C12 C22 C50 -1.1(11) . . . . ?
N7 N6 C12 C22 -0.8(11) . . . . ?
N7 N6 C12 C47 -177.8(8) . . . . ?
N7 C38 C11 C31 178.1(11) . . . . ?
C4 C16 C54 C30 42.2(13) . . . . ?
C4 C16 C54 C60 -138.5(10) . . . . ?
N9 N8 C23 C36 0.6(13) . . . . ?
N9 N8 C23 C57 176.3(10) . . . . ?
N9 C65 C73 C19 -178.4(14) . . . . ?
N9 C65 C37 C39 178.4(14) . . . . ?
C6 N4 N5 C26 -176.8(8) . . . . ?
C8 C4 C16 N12 -139.5(10) . . . . ?
C8 C4 C16 C54 36.7(13) . . . . ?
C10 C14 C36 C58 -172.3(9) . . . . ?
C10 C14 C36 C23 5.6(16) . . . . ?
C10 C40 C72 C56 -2.3(16) . . . . ?
C10 C48 C41 C56 -1.4(18) . . . . ?
C12 N6 N7 C38 -177.8(8) . . . . ?
C12 N6 N7 C50 2.5(11) . . . . ?
C12 C22 C26 N5 137.2(11) . . . . ?
C12 C22 C26 C46 -46.5(14) . . . . ?
C12 C22 C50 O6 -175.3(10) . . . . ?
C12 C22 C50 N7 2.5(10) . . . . ?
N16 N17 C28 C62 8.3(14) . . . . ?
N16 N17 C28 C66 -172.2(10) . . . . ?
N16 N17 C32 O5 -177.3(9) . . . . ?
N16 N17 C32 C68 1.0(11) . . . . ?
C14 N2 N3 C6 179.8(8) . . . . ?
C14 C10 C40 C72 -176.8(9) . . . . ?
C14 C10 C48 C41 178.7(10) . . . . ?
C14 C36 C58 O2 -2.3(17) . . . . ?
C14 C36 C58 N9 178.5(9) . . . . ?
C14 C36 C23 N8 -178.7(10) . . . . ?
C14 C36 C23 C57 6(2) . . . . ?
C16 N12 N13 C42 170.6(9) . . . . ?
C16 C4 C8 N11 178.2(8) . . . . ?
C16 C4 C8 C3 5.9(16) . . . . ?
C16 C54 C60 C76 179.6(9) . . . . ?
C18 N10 N11 C8 -173.1(8) . . . . ?
C18 N10 C1 O3 -9.3(14) . . . . ?
C18 N10 C1 C4 170.5(8) . . . . ?
C18 C70 C82 C7 -2.4(17) . . . . ?
C18 C80 C27 C7 -0.6(18) . . . . ?
C20 C24 C76 C60 -0.4(16) . . . . ?
C20 C30 C54 C16 179.7(9) . . . . ?
C20 C30 C54 C60 0.4(14) . . . . ?
C22 C26 C46 C78 155.2(9) . . . . ?
C22 C26 C46 C25 -30.4(14) . . . . ?
N8 N9 C58 O2 -179.0(9) . . . . ?
N8 N9 C58 C36 0.2(12) . . . . ?
N8 N9 C65 C73 162.5(13) . . . . ?
N8 N9 C65 C37 -15.3(19) . . . . ?
C24 C20 C30 C54 0.3(15) . . . . ?
C26 C22 C50 O6 3.3(17) . . . . ?
C26 C22 C50 N7 -179.0(9) . . . . ?
C26 C46 C78 C49 173.7(9) . . . . ?
C26 C46 C25 C45 -172.3(10) . . . . ?
C28 N17 N16 C29 -172.5(9) . . . . ?
C28 N17 C32 O5 -6.6(17) . . . . ?
C28 N17 C32 C68 171.6(10) . . . . ?
C28 C62 C13 C51 1.6(19) . . . . ?
C30 C20 C24 C76 -0.3(16) . . . . ?
C30 C20 C24 C53 179.5(10) . . . . ?
C30 C54 C60 C76 -1.0(15) . . . . ?
C32 N17 N16 C29 -0.3(12) . . . . ?
C32 N17 C28 C62 -161.9(10) . . . . ?
C32 N17 C28 C66 17.6(18) . . . . ?
C32 C68 C29 N16 1.1(13) . . . . ?
C32 C68 C29 C17 177.5(13) . . . . ?
C34 C38 C11 C31 -1.2(18) . . . . ?
C34 C43 C59 C31 -1.0(18) . . . . ?
C38 N7 C50 O6 -4.9(16) . . . . ?
C38 N7 C50 C22 177.2(9) . . . . ?
C38 C34 C43 C59 -0.8(17) . . . . ?
C38 C11 C31 C59 -1(2) . . . . ?
C40 C10 C14 N2 70.5(12) . . . . ?
C40 C10 C14 C36 -109.2(11) . . . . ?
C40 C10 C48 C41 2.4(15) . . . . ?
C42 N14 N15 Dy1 -12.4(11) . . . 2_655 ?
C42 N14 N15 C64 179.1(9) . . . . ?
C44 C51 C13 C62 -1(2) . . . . ?
C46 C78 C49 C52 -0.7(16) . . . . ?
C48 C10 C14 N2 -105.6(11) . . . . ?
C48 C10 C14 C36 74.6(12) . . . . ?
C48 C10 C40 C72 -0.5(15) . . . . ?
C50 N7 C38 C34 -162.3(10) . . . . ?
C50 N7 C38 C11 18.4(16) . . . . ?
C50 C22 C26 N5 -41.0(16) . . . . ?
C50 C22 C26 C46 135.3(10) . . . . ?
C52 C45 C25 C46 -2.4(17) . . . . ?
C54 C60 C76 C24 1.0(16) . . . . ?
C58 N9 N8 C23 -0.5(12) . . . . ?
C58 N9 C65 C73 -16(2) . . . . ?
C58 N9 C65 C37 166.5(13) . . . . ?
C58 C36 C23 N8 -0.5(13) . . . . ?
C58 C36 C23 C57 -175.5(12) . . . . ?
C62 C28 C66 C44 4.0(17) . . . . ?
C64 C68 C29 N16 -176.1(11) . . . . ?
C64 C68 C29 C17 0(2) . . . . ?
C64 C74 C21 C55 -176.5(10) . . . . ?
C64 C74 C35 C9 177.6(11) . . . . ?
C66 C28 C62 C13 -3.3(17) . . . . ?
C66 C44 C51 C13 1.3(19) . . . . ?
C68 C64 C74 C21 102.3(13) . . . . ?
C68 C64 C74 C35 -76.5(13) . . . . ?
C70 C18 C80 C27 -0.2(16) . . . . ?
C70 C82 C7 C27 2(2) . . . . ?
C72 C56 C41 C48 -1.4(17) . . . . ?
C74 C64 C68 C32 169.1(10) . . . . ?
C74 C64 C68 C29 -14.3(17) . . . . ?
C74 C21 C55 C69 -3.0(19) . . . . ?
C74 C35 C9 C69 1(2) . . . . ?
C78 C46 C25 C45 2.4(15) . . . . ?
C80 C18 C70 C82 1.6(15) . . . . ?
C80 C27 C7 C82 0(2) . . . . ?
C41 C56 C72 C40 3.3(16) . . . . ?
C21 C74 C35 C9 -1.2(19) . . . . ?
C21 C55 C69 C9 3(2) . . . . ?
C21 C55 C69 C79 178.6(12) . . . . ?
C43 C34 C38 N7 -177.5(9) . . . . ?
C43 C34 C38 C11 1.8(16) . . . . ?
C43 C59 C31 C11 2(2) . . . . ?
C45 C52 C49 C78 0.7(16) . . . . ?
C23 C36 C58 O2 179.4(10) . . . . ?
C23 C36 C58 N9 0.2(11) . . . . ?
C47 C12 C22 C26 -2.9(16) . . . . ?
C47 C12 C22 C50 175.6(10) . . . . ?
C49 C52 C45 C25 0.8(17) . . . . ?
C25 C46 C78 C49 -0.9(15) . . . . ?
C51 C44 C66 C28 -3.1(18) . . . . ?
C53 C24 C76 C60 179.9(10) . . . . ?
C55 C69 C9 C35 -2(2) . . . . ?
C15 N18 C33 C2 -167.8(10) . . . . ?
C15 N18 C67 C75 -71.0(15) . . . . ?
C61 C56 C72 C40 -178.8(10) . . . . ?
C61 C56 C41 C48 -179.2(11) . . . . ?
C63 C52 C45 C25 -178.1(10) . . . . ?
C63 C52 C49 C78 179.6(10) . . . . ?
C65 N9 N8 C23 -179.0(11) . . . . ?
C65 N9 C58 O2 -0.7(18) . . . . ?
C65 N9 C58 C36 178.5(11) . . . . ?
C65 C73 C19 C77 -1(3) . . . . ?
C65 C37 C39 C77 1(3) . . . . ?
C33 N18 C15 C71 169.2(11) . . . . ?
C33 N18 C67 C75 69.4(14) . . . . ?
C67 N18 C15 C71 -49.6(16) . . . . ?
C67 N18 C33 C2 50.5(14) . . . . ?
C35 C74 C21 C55 2.2(17) . . . . ?
C73 C65 C37 C39 0(2) . . . . ?
C73 C19 C77 C39 2(3) . . . . ?
C37 C65 C73 C19 0(2) . . . . ?
C19 C77 C39 C37 -2(3) . . . . ?
C79 C69 C9 C35 -177.5(13) . . . . ?
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 0.000 0.500 -0.410 1699.8 143.4 '6 CH3CN'
2 0.222 0.162 0.667 7.4 0.0 ?
3 0.222 0.837 0.167 7.4 0.0 ?
4 0.500 0.000 -0.256 1699.8 143.4 '6 CH3CN'
5 0.278 0.338 0.333 7.4 0.0 ?
6 0.278 0.663 0.833 7.4 0.0 ?
7 0.722 0.338 0.167 7.4 0.0 ?
8 0.722 0.663 0.667 7.4 0.0 ?
9 0.778 0.162 0.833 7.4 0.0 ?
10 0.778 0.837 0.333 7.4 0.0 ?
