# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Compound_01
_database_code_depnum_ccdc_archive 'CCDC 2012050'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H22 Dy2 F24 N4 O10'
_chemical_formula_sum            'C44 H22 Dy2 F24 N4 O10'
_chemical_formula_weight         1547.65
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8075(3)
_cell_length_b                   17.3606(5)
_cell_length_c                   13.7617(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.7690(10)
_cell_angle_gamma                90
_cell_volume                     2581.80(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5453
_reflns_number_total             6447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.035
_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)+(0.0549P)²+4.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C2(H2), C7(H7), C12(H12), C11(H11), C10(H10), C9(H9),
 C5(H5), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.57944(2) 0.48868(2) 0.62161(2) 0.04213(8) Uani 1 1 d . . . . .
C22 C 0.7572(5) 0.7230(3) 0.5321(5) 0.0714(15) Uani 1 1 d . . . . .
F11 F 0.7965(9) 0.6887(4) 0.4560(6) 0.215(4) Uani 1 1 d . . . . .
N1 N 0.2078(3) 0.55100(19) 0.4180(3) 0.0466(7) Uani 1 1 d . . . . .
O5 O 0.6871(3) 0.60112(18) 0.5763(2) 0.0601(8) Uani 1 1 d . . . . .
O4 O 0.5288(3) 0.58910(18) 0.7288(2) 0.0555(7) Uani 1 1 d . . . . .
N2 N 0.2749(4) 0.5285(2) 0.2323(3) 0.0579(9) Uani 1 1 d . . . . .
F12 F 0.7008(5) 0.7781(3) 0.4951(5) 0.169(3) Uani 1 1 d . . . . .
C21 C 0.6801(4) 0.6704(3) 0.5959(3) 0.0535(10) Uani 1 1 d . . . . .
O2 O 0.4621(3) 0.42683(18) 0.7410(2) 0.0568(7) Uani 1 1 d . . . . .
C20 C 0.6130(5) 0.7045(3) 0.6684(4) 0.0716(14) Uani 1 1 d . . . . .
H20 H 0.615735 0.757691 0.676467 0.086 Uiso 1 1 calc R . . . .
F10 F 0.8518(7) 0.7439(6) 0.5692(5) 0.254(6) Uani 1 1 d . . . . .
O3 O 0.5820(3) 0.35424(18) 0.5943(2) 0.0547(7) Uani 1 1 d . . . . .
C19 C 0.5413(4) 0.6599(3) 0.7295(3) 0.0554(10) Uani 1 1 d . . . . .
F7 F 0.5109(6) 0.7653(3) 0.8344(5) 0.195(4) Uani 1 1 d . . . . .
F8 F 0.4599(10) 0.6633(4) 0.8831(4) 0.231(5) Uani 1 1 d . . . . .
C13 C 0.3574(7) 0.3528(4) 0.8564(5) 0.0822(18) Uani 1 1 d . . . . .
O1 O 0.3939(3) 0.52129(16) 0.5473(2) 0.0460(6) Uani 1 1 d . . . . .
C18 C 0.4685(6) 0.7011(4) 0.8091(5) 0.0779(16) Uani 1 1 d . . . . .
F9 F 0.3600(5) 0.7124(6) 0.7853(6) 0.222(5) Uani 1 1 d . . . . .
F1 F 0.2520(4) 0.3831(4) 0.8422(4) 0.149(2) Uani 1 1 d . . . . .
C16 C 0.5510(4) 0.2960(3) 0.6394(3) 0.0505(9) Uani 1 1 d . . . . .
C15 C 0.4801(5) 0.2925(3) 0.7230(3) 0.0595(11) Uani 1 1 d . . . . .
H15 H 0.460217 0.244922 0.749811 0.071 Uiso 1 1 calc R . . . .
F2 F 0.4072(6) 0.3935(4) 0.9287(3) 0.152(2) Uani 1 1 d . . . . .
C14 C 0.4395(4) 0.3591(3) 0.7661(3) 0.0525(10) Uani 1 1 d . . . . .
F3 F 0.3474(5) 0.2836(3) 0.8899(3) 0.136(2) Uani 1 1 d . . . . .
C17 C 0.5998(6) 0.2195(3) 0.5970(4) 0.0699(14) Uani 1 1 d . . . . .
F6 F 0.5878(5) 0.2170(2) 0.5031(3) 0.1233(16) Uani 1 1 d . . . . .
C2 C 0.2587(4) 0.5457(3) 0.6815(3) 0.0570(11) Uani 1 1 d . . . . .
H2 H 0.321394 0.533201 0.725734 0.068 Uiso 1 1 calc R . . . .
F5 F 0.5460(7) 0.1595(2) 0.6279(4) 0.169(3) Uani 1 1 d . . . . .
C1 C 0.2813(4) 0.5413(2) 0.5816(3) 0.0453(8) Uani 1 1 d . . . . .
C6 C 0.1833(4) 0.5589(2) 0.5179(3) 0.0470(9) Uani 1 1 d . . . . .
C7 C 0.1278(4) 0.5648(3) 0.3512(4) 0.0552(10) Uani 1 1 d . . . . .
H7 H 0.049261 0.581960 0.367560 0.066 Uiso 1 1 calc R . . . .
C8 C 0.1591(4) 0.5539(3) 0.2495(4) 0.0563(10) Uani 1 1 d . . . . .
C12 C 0.3051(7) 0.5156(4) 0.1392(4) 0.0785(17) Uani 1 1 d . . . . .
H12 H 0.383474 0.496554 0.125970 0.094 Uiso 1 1 calc R . . . .
C11 C 0.2251(7) 0.5294(4) 0.0629(4) 0.0828(17) Uani 1 1 d . . . . .
H11 H 0.250190 0.520754 -0.000556 0.099 Uiso 1 1 calc R . . . .
C10 C 0.1098(6) 0.5557(4) 0.0803(5) 0.0806(17) Uani 1 1 d . . . . .
H10 H 0.055047 0.565177 0.028989 0.097 Uiso 1 1 calc R . . . .
C9 C 0.0739(5) 0.5683(3) 0.1753(4) 0.0705(14) Uani 1 1 d . . . . .
H9 H -0.005254 0.585910 0.189033 0.085 Uiso 1 1 calc R . . . .
C5 C 0.0688(4) 0.5814(3) 0.5545(4) 0.0600(11) Uani 1 1 d . . . . .
H5 H 0.004395 0.593265 0.511552 0.072 Uiso 1 1 calc R . . . .
C4 C 0.0500(4) 0.5864(3) 0.6525(4) 0.0646(13) Uani 1 1 d . . . . .
H4 H -0.026259 0.601846 0.676073 0.078 Uiso 1 1 calc R . . . .
F4 F 0.7146(5) 0.2143(4) 0.6099(6) 0.194(4) Uani 1 1 d . . . . .
C3 C 0.1446(5) 0.5683(3) 0.7151(4) 0.0640(12) Uani 1 1 d . . . . .
H3 H 0.131959 0.571340 0.781707 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Dy1 3.7618(4) 3_666 ?
Dy1 N1 2.468(3) 3_666 ?
Dy1 O5 2.360(3) . ?
Dy1 O4 2.353(3) . ?
Dy1 N2 2.554(4) 3_666 ?
Dy1 O2 2.348(3) . ?
Dy1 O3 2.364(3) . ?
Dy1 O1 2.309(3) . ?
Dy1 O1 2.352(3) 3_666 ?
C22 F11 1.282(8) . ?
C22 F12 1.240(7) . ?
C22 C21 1.522(7) . ?
C22 F10 1.194(8) . ?
N1 C6 1.410(5) . ?
N1 C7 1.276(6) . ?
O5 C21 1.236(5) . ?
O4 C19 1.237(5) . ?
N2 C8 1.351(6) . ?
N2 C12 1.345(7) . ?
C21 C20 1.374(7) . ?
O2 C14 1.251(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(7) . ?
O3 C16 1.235(5) . ?
C19 C18 1.534(7) . ?
F7 C18 1.252(8) . ?
F8 C18 1.217(8) . ?
C13 F1 1.267(8) . ?
C13 F2 1.328(9) . ?
C13 C14 1.540(6) . ?
C13 F3 1.292(7) . ?
O1 C1 1.356(4) . ?
C18 F9 1.230(8) . ?
C16 C15 1.393(6) . ?
C16 C17 1.545(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.374(6) . ?
C17 F6 1.298(7) . ?
C17 F5 1.270(7) . ?
C17 F4 1.254(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.403(6) . ?
C2 C3 1.379(6) . ?
C1 C6 1.399(6) . ?
C6 C5 1.398(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.457(7) . ?
C8 C9 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.372(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.351(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(9) . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.369(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.365(8) . ?
C3 H3 0.9300 . ?

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
N1 Dy1 Dy1 104.35(8) 3_666 3_666 ?
N1 Dy1 N2 64.86(12) 3_666 3_666 ?
O5 Dy1 Dy1 84.23(9) . 3_666 ?
O5 Dy1 N1 73.07(11) . 3_666 ?
O5 Dy1 N2 90.21(13) . 3_666 ?
O5 Dy1 O3 140.15(10) . . ?
O4 Dy1 Dy1 111.93(8) . 3_666 ?
O4 Dy1 N1 124.78(12) . 3_666 ?
O4 Dy1 O5 70.87(11) . . ?
O4 Dy1 N2 74.87(12) . 3_666 ?
O4 Dy1 O3 146.55(10) . . ?
N2 Dy1 Dy1 169.00(9) 3_666 3_666 ?
O2 Dy1 Dy1 115.19(9) . 3_666 ?
O2 Dy1 N1 122.71(11) . 3_666 ?
O2 Dy1 O5 146.66(11) . . ?
O2 Dy1 O4 76.58(11) . . ?
O2 Dy1 N2 74.28(13) . 3_666 ?
O2 Dy1 O3 70.57(10) . . ?
O2 Dy1 O1 137.04(11) . 3_666 ?
O3 Dy1 Dy1 88.15(8) . 3_666 ?
O3 Dy1 N1 71.13(11) . 3_666 ?
O3 Dy1 N2 90.09(12) . 3_666 ?
O1 Dy1 Dy1 35.80(7) 3_666 3_666 ?
O1 Dy1 Dy1 36.58(7) . 3_666 ?
O1 Dy1 N1 68.55(11) 3_666 3_666 ?
O1 Dy1 N1 140.93(11) . 3_666 ?
O1 Dy1 O5 96.22(11) . . ?
O1 Dy1 O5 74.50(11) 3_666 . ?
O1 Dy1 O4 83.60(11) . . ?
O1 Dy1 O4 134.97(10) 3_666 . ?
O1 Dy1 N2 133.38(12) 3_666 3_666 ?
O1 Dy1 N2 154.12(11) . 3_666 ?
O1 Dy1 O2 87.02(11) . . ?
O1 Dy1 O3 100.56(11) . . ?
O1 Dy1 O3 76.61(10) 3_666 . ?
O1 Dy1 O1 72.38(10) . 3_666 ?
F11 C22 C21 112.6(5) . . ?
F12 C22 F11 100.8(7) . . ?
F12 C22 C21 115.5(5) . . ?
F10 C22 F11 101.5(7) . . ?
F10 C22 F12 110.7(7) . . ?
F10 C22 C21 114.1(6) . . ?
C6 N1 Dy1 115.5(3) . 3_666 ?
C7 N1 Dy1 121.1(3) . 3_666 ?
C7 N1 C6 123.4(4) . . ?
C21 O5 Dy1 135.7(3) . . ?
C19 O4 Dy1 135.6(3) . . ?
C8 N2 Dy1 117.6(3) . 3_666 ?
C12 N2 Dy1 125.2(4) . 3_666 ?
C12 N2 C8 117.2(5) . . ?
O5 C21 C22 115.0(4) . . ?
O5 C21 C20 127.7(4) . . ?
C20 C21 C22 117.3(4) . . ?
C14 O2 Dy1 137.1(3) . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C16 O3 Dy1 136.5(3) . . ?
O4 C19 C20 127.8(4) . . ?
O4 C19 C18 114.3(5) . . ?
C20 C19 C18 118.0(5) . . ?
F1 C13 F2 104.4(6) . . ?
F1 C13 C14 111.9(5) . . ?
F1 C13 F3 111.2(6) . . ?
F2 C13 C14 109.6(5) . . ?
F3 C13 F2 105.2(6) . . ?
F3 C13 C14 113.9(5) . . ?
Dy1 O1 Dy1 107.61(10) . 3_666 ?
C1 O1 Dy1 119.0(2) . 3_666 ?
C1 O1 Dy1 133.3(3) . . ?
F7 C18 C19 115.1(5) . . ?
F8 C18 C19 113.1(6) . . ?
F8 C18 F7 106.2(7) . . ?
F8 C18 F9 103.0(8) . . ?
F9 C18 C19 112.4(6) . . ?
F9 C18 F7 106.0(7) . . ?
O3 C16 C15 127.3(4) . . ?
O3 C16 C17 114.7(4) . . ?
C15 C16 C17 118.0(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
O2 C14 C13 114.0(4) . . ?
O2 C14 C15 127.4(4) . . ?
C15 C14 C13 118.7(4) . . ?
F6 C17 C16 112.0(5) . . ?
F5 C17 C16 114.7(5) . . ?
F5 C17 F6 105.4(6) . . ?
F4 C17 C16 110.5(5) . . ?
F4 C17 F6 103.0(6) . . ?
F4 C17 F5 110.5(7) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(5) . . ?
O1 C1 C2 121.6(4) . . ?
O1 C1 C6 120.9(4) . . ?
C6 C1 C2 117.5(4) . . ?
C1 C6 N1 116.0(3) . . ?
C5 C6 N1 123.8(4) . . ?
C5 C6 C1 120.2(4) . . ?
N1 C7 H7 119.9 . . ?
N1 C7 C8 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
N2 C8 C7 116.0(4) . . ?
N2 C8 C9 122.5(5) . . ?
C9 C8 C7 121.5(5) . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C11 122.8(6) . . ?
C11 C12 H12 118.6 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.3(6) . . ?
C10 C9 H9 120.9 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?

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 N1 C6 C1 -1.7(4) 3_666 . . . ?
Dy1 N1 C6 C5 179.5(3) 3_666 . . . ?
Dy1 N1 C7 C8 2.9(6) 3_666 . . . ?
Dy1 O5 C21 C22 -168.9(4) . . . . ?
Dy1 O5 C21 C20 12.0(9) . . . . ?
Dy1 O4 C19 C20 -12.2(9) . . . . ?
Dy1 O4 C19 C18 168.5(4) . . . . ?
Dy1 N2 C8 C7 -3.2(5) 3_666 . . . ?
Dy1 N2 C8 C9 177.4(4) 3_666 . . . ?
Dy1 N2 C12 C11 -176.7(5) 3_666 . . . ?
Dy1 O2 C14 C13 177.2(4) . . . . ?
Dy1 O2 C14 C15 -2.3(8) . . . . ?
Dy1 O3 C16 C15 12.0(8) . . . . ?
Dy1 O3 C16 C17 -166.9(3) . . . . ?
Dy1 O1 C1 C2 0.2(6) . . . . ?
Dy1 O1 C1 C2 177.9(3) 3_666 . . . ?
Dy1 O1 C1 C6 -2.6(5) 3_666 . . . ?
Dy1 O1 C1 C6 179.6(3) . . . . ?
C22 C21 C20 C19 -179.7(5) . . . . ?
F11 C22 C21 O5 13.6(9) . . . . ?
F11 C22 C21 C20 -167.3(7) . . . . ?
N1 C6 C5 C4 178.5(4) . . . . ?
N1 C7 C8 N2 0.4(7) . . . . ?
N1 C7 C8 C9 179.8(5) . . . . ?
O5 C21 C20 C19 -0.6(9) . . . . ?
O4 C19 C18 F7 155.5(7) . . . . ?
O4 C19 C18 F8 33.2(10) . . . . ?
O4 C19 C18 F9 -83.0(8) . . . . ?
N2 C8 C9 C10 0.2(8) . . . . ?
N2 C12 C11 C10 -1.3(10) . . . . ?
F12 C22 C21 O5 128.7(7) . . . . ?
F12 C22 C21 C20 -52.2(9) . . . . ?
C21 C20 C19 O4 0.7(9) . . . . ?
C21 C20 C19 C18 180.0(5) . . . . ?
C20 C19 C18 F7 -23.8(9) . . . . ?
C20 C19 C18 F8 -146.1(8) . . . . ?
C20 C19 C18 F9 97.7(9) . . . . ?
F10 C22 C21 O5 -101.4(9) . . . . ?
F10 C22 C21 C20 77.8(9) . . . . ?
O3 C16 C15 C14 -2.0(8) . . . . ?
O3 C16 C17 F6 -44.2(7) . . . . ?
O3 C16 C17 F5 -164.2(6) . . . . ?
O3 C16 C17 F4 70.0(7) . . . . ?
O1 C1 C6 N1 2.9(6) . . . . ?
O1 C1 C6 C5 -178.2(4) . . . . ?
F1 C13 C14 O2 61.4(8) . . . . ?
F1 C13 C14 C15 -119.1(7) . . . . ?
C16 C15 C14 O2 -2.7(8) . . . . ?
C16 C15 C14 C13 177.8(5) . . . . ?
C15 C16 C17 F6 136.8(6) . . . . ?
C15 C16 C17 F5 16.7(8) . . . . ?
C15 C16 C17 F4 -109.0(7) . . . . ?
F2 C13 C14 O2 -53.9(7) . . . . ?
F2 C13 C14 C15 125.6(6) . . . . ?
F3 C13 C14 O2 -171.4(6) . . . . ?
F3 C13 C14 C15 8.1(9) . . . . ?
C17 C16 C15 C14 176.9(5) . . . . ?
C2 C1 C6 N1 -177.6(4) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C6 C5 C4 -0.3(7) . . . . ?
C6 N1 C7 C8 -178.8(4) . . . . ?
C6 C5 C4 C3 -0.5(8) . . . . ?
C7 N1 C6 C1 179.9(4) . . . . ?
C7 N1 C6 C5 1.0(6) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . . ?
C8 N2 C12 C11 2.0(9) . . . . ?
C12 N2 C8 C7 178.0(5) . . . . ?
C12 N2 C8 C9 -1.4(7) . . . . ?
C12 C11 C10 C9 0.0(10) . . . . ?
C11 C10 C9 C8 0.6(8) . . . . ?
C5 C4 C3 C2 0.4(8) . . . . ?
C3 C2 C1 O1 178.0(4) . . . . ?
C3 C2 C1 C6 -1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_02
_database_code_depnum_ccdc_archive 'CCDC 2012051'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 Dy2 F12 N4 O10'
_chemical_formula_sum            'C44 H28 Dy2 F12 N4 O10'
_chemical_formula_weight         1325.70
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.559(3)
_cell_length_b                   17.123(3)
_cell_length_c                   12.969(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.215(14)
_cell_angle_gamma                90
_cell_volume                     2344.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.440
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21676
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4201
_reflns_number_total             4227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.235
_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)+7.9550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(1)
 Sof(F5)=Sof(F4)=Sof(F6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C7(H7), C11(H11), C2(H2), C20(H20), C3(H3), C4(H4),
 C10(H10), C9(H9), C15(H15)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.42967(2) 0.48515(2) 0.36654(2) 0.01689(7) Uani 1 1 d . . . . .
O5 O 0.3189(2) 0.60013(15) 0.4055(2) 0.0257(6) Uani 1 1 d . . . . .
O4 O 0.4855(2) 0.58130(15) 0.24740(19) 0.0243(6) Uani 1 1 d . . . . .
O3 O 0.4170(2) 0.35180(15) 0.4031(2) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.5643(2) 0.41815(15) 0.2554(2) 0.0257(6) Uani 1 1 d . . . . .
C12 C 0.6662(4) 0.5302(3) 0.8918(3) 0.0322(9) Uani 1 1 d . . . . .
H12 H 0.579876 0.516789 0.901136 0.039 Uiso 1 1 calc R . . . .
C5 C 0.9458(3) 0.5847(2) 0.4645(3) 0.0226(7) Uani 1 1 d . . . . .
H5 H 1.009633 0.597756 0.514289 0.027 Uiso 1 1 calc R . . . .
O1 O 0.6134(2) 0.52139(15) 0.45536(18) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.7070(3) 0.53849(19) 0.7951(2) 0.0250(7) Uani 1 1 d . . . . .
F3 F 0.6602(3) 0.6819(2) 0.1593(3) 0.0746(10) Uani 1 1 d . . . . .
F1 F 0.5103(5) 0.7649(2) 0.1342(4) 0.114(2) Uani 1 1 d . . . . .
C6 C 0.8262(3) 0.5611(2) 0.4975(3) 0.0188(7) Uani 1 1 d . . . . .
F2 F 0.5051(4) 0.6543(3) 0.0609(3) 0.0883(12) Uani 1 1 d . . . . .
C7 C 0.8723(3) 0.5669(2) 0.6767(3) 0.0211(7) Uani 1 1 d . . . . .
H7 H 0.956850 0.582185 0.663416 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7429(4) 0.5400(3) 0.9785(3) 0.0326(9) Uani 1 1 d . . . . .
H11 H 0.710015 0.533646 1.045630 0.039 Uiso 1 1 calc R . . . .
C1 C 0.7293(3) 0.5418(2) 0.4243(3) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.7597(3) 0.5459(2) 0.3199(3) 0.0238(8) Uani 1 1 d . . . . .
H2 H 0.697638 0.532023 0.269100 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4519(4) 0.2888(2) 0.3635(3) 0.0261(8) Uani 1 1 d . . . . .
C16 C 0.3233(4) 0.6710(2) 0.3828(3) 0.0284(8) Uani 1 1 d . . . . .
C8 C 0.8299(3) 0.5579(2) 0.7829(3) 0.0233(8) Uani 1 1 d . . . . .
C20 C 0.5377(4) 0.2826(2) 0.2829(3) 0.0334(9) Uani 1 1 d . . . . .
H20 H 0.560104 0.232220 0.258644 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8782(4) 0.5696(2) 0.2893(3) 0.0259(8) Uani 1 1 d . . . . .
H3 H 0.895620 0.572593 0.217809 0.031 Uiso 1 1 calc R . . . .
C4 C 0.9722(3) 0.5892(2) 0.3612(3) 0.0244(8) Uani 1 1 d . . . . .
H4 H 1.053420 0.605434 0.339415 0.029 Uiso 1 1 calc R . . . .
C10 C 0.8682(4) 0.5592(3) 0.9654(3) 0.0335(9) Uani 1 1 d . . . . .
H10 H 0.923317 0.566059 1.023566 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4681(4) 0.6541(2) 0.2401(3) 0.0295(9) Uani 1 1 d . . . . .
C22 C 0.3955(5) 0.2152(3) 0.4095(4) 0.0408(11) Uani 1 1 d . . . . .
C17 C 0.2450(5) 0.7266(3) 0.4455(4) 0.0440(12) Uani 1 1 d . . . . .
H17A H 0.183098 0.752934 0.400167 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.300662 0.765564 0.478294 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.200570 0.697405 0.498704 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.5909(4) 0.3477(2) 0.2377(3) 0.0288(8) Uani 1 1 d . . . . .
C9 C 0.9129(4) 0.5685(2) 0.8665(3) 0.0309(9) Uani 1 1 d . . . . .
H9 H 0.998899 0.581905 0.855869 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5381(5) 0.6915(3) 0.1510(4) 0.0447(12) Uani 1 1 d . . . . .
C15 C 0.3958(5) 0.7009(2) 0.3009(4) 0.0392(11) Uani 1 1 d . . . . .
H15 H 0.394123 0.755436 0.287796 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6946(5) 0.3352(3) 0.1599(5) 0.0531(14) Uani 1 1 d . . . . .
N1 N 0.7937(3) 0.55384(17) 0.6021(2) 0.0189(6) Uani 1 1 d . . . . .
F5 F 0.8095(6) 0.3540(5) 0.2099(7) 0.114(3) Uani 0.655(5) 1 d . U P A 1
F4 F 0.6898(8) 0.3828(3) 0.0877(5) 0.112(3) Uani 0.655(5) 1 d . U P A 1
F6 F 0.7094(6) 0.2654(3) 0.1293(4) 0.077(2) Uani 0.655(5) 1 d . U P A 1
F5A F 0.4335(7) 0.2078(4) 0.5020(6) 0.041(2) Uani 0.345(5) 1 d . . P A 2
F6A F 0.2655(7) 0.2286(4) 0.4141(6) 0.039(2) Uani 0.345(5) 1 d . . P A 2
F4A F 0.4084(8) 0.1545(4) 0.3569(6) 0.049(2) Uani 0.345(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Dy1 3.7723(8) 3_666 ?
Dy1 O5 2.350(3) . ?
Dy1 O4 2.342(2) . ?
Dy1 O3 2.336(3) . ?
Dy1 O2 2.345(3) . ?
Dy1 O1 2.366(2) 3_666 ?
Dy1 O1 2.320(2) . ?
Dy1 N2 2.552(3) 3_666 ?
Dy1 N1 2.493(3) 3_666 ?
O5 C16 1.250(5) . ?
O4 C14 1.263(5) . ?
O3 C21 1.253(5) . ?
O2 C19 1.261(5) . ?
C12 H12 0.9500 . ?
C12 N2 1.342(5) . ?
C12 C11 1.383(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C5 C4 1.377(5) . ?
O1 C1 1.343(4) . ?
N2 C8 1.351(5) . ?
F3 C13 1.302(6) . ?
F1 C13 1.307(6) . ?
C6 C1 1.420(5) . ?
C6 N1 1.412(4) . ?
F2 C13 1.370(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.465(5) . ?
C7 N1 1.281(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(6) . ?
C1 C2 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C21 C20 1.402(5) . ?
C21 C22 1.520(6) . ?
C16 C17 1.509(6) . ?
C16 C15 1.418(6) . ?
C8 C9 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(6) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.386(6) . ?
C14 C13 1.526(6) . ?
C14 C15 1.368(6) . ?
C22 F5A 1.263(9) . ?
C22 F6A 1.395(8) . ?
C22 F4A 1.252(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C18 1.520(6) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C18 F5 1.401(9) . ?
C18 F4 1.241(8) . ?
C18 F6 1.270(6) . ?

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
O5 Dy1 Dy1 82.97(7) . 3_666 ?
O5 Dy1 O1 73.90(9) . 3_666 ?
O5 Dy1 N2 91.97(10) . 3_666 ?
O5 Dy1 N1 73.28(9) . 3_666 ?
O4 Dy1 Dy1 114.26(7) . 3_666 ?
O4 Dy1 O5 71.73(9) . . ?
O4 Dy1 O2 76.94(9) . . ?
O4 Dy1 O1 137.19(9) . 3_666 ?
O4 Dy1 N2 73.48(10) . 3_666 ?
O4 Dy1 N1 123.25(9) . 3_666 ?
O3 Dy1 Dy1 88.21(7) . 3_666 ?
O3 Dy1 O5 138.09(9) . . ?
O3 Dy1 O4 146.83(9) . . ?
O3 Dy1 O2 71.60(9) . . ?
O3 Dy1 O1 75.10(9) . 3_666 ?
O3 Dy1 N2 88.73(10) . 3_666 ?
O3 Dy1 N1 69.33(9) . 3_666 ?
O2 Dy1 Dy1 113.45(7) . 3_666 ?
O2 Dy1 O5 148.52(9) . . ?
O2 Dy1 O1 135.10(9) . 3_666 ?
O2 Dy1 N2 75.95(10) . 3_666 ?
O2 Dy1 N1 123.85(9) . 3_666 ?
O1 Dy1 Dy1 35.98(6) 3_666 3_666 ?
O1 Dy1 Dy1 36.81(6) . 3_666 ?
O1 Dy1 O5 94.81(9) . . ?
O1 Dy1 O4 85.40(9) . . ?
O1 Dy1 O3 102.20(9) . . ?
O1 Dy1 O2 85.67(9) . . ?
O1 Dy1 O1 72.79(9) . 3_666 ?
O1 Dy1 N2 132.61(9) 3_666 3_666 ?
O1 Dy1 N2 154.53(9) . 3_666 ?
O1 Dy1 N1 140.79(9) . 3_666 ?
O1 Dy1 N1 68.03(9) 3_666 3_666 ?
N2 Dy1 Dy1 168.51(7) 3_666 3_666 ?
N1 Dy1 Dy1 104.00(7) 3_666 3_666 ?
N1 Dy1 N2 64.59(10) 3_666 3_666 ?
C16 O5 Dy1 137.9(2) . . ?
C14 O4 Dy1 134.8(2) . . ?
C21 O3 Dy1 137.7(2) . . ?
C19 O2 Dy1 136.1(2) . . ?
N2 C12 H12 118.2 . . ?
N2 C12 C11 123.6(4) . . ?
C11 C12 H12 118.2 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
Dy1 O1 Dy1 107.21(9) . 3_666 ?
C1 O1 Dy1 132.7(2) . . ?
C1 O1 Dy1 120.1(2) . 3_666 ?
C12 N2 Dy1 124.3(3) . 3_666 ?
C12 N2 C8 117.6(3) . . ?
C8 N2 Dy1 118.0(2) . 3_666 ?
C5 C6 C1 120.3(3) . . ?
C5 C6 N1 123.8(3) . . ?
N1 C6 C1 115.9(3) . . ?
C8 C7 H7 120.5 . . ?
N1 C7 H7 120.5 . . ?
N1 C7 C8 119.1(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
O1 C1 C6 120.5(3) . . ?
O1 C1 C2 122.2(3) . . ?
C2 C1 C6 117.3(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
O3 C21 C20 124.8(4) . . ?
O3 C21 C22 115.6(3) . . ?
C20 C21 C22 119.7(4) . . ?
O5 C16 C17 117.5(4) . . ?
O5 C16 C15 123.4(4) . . ?
C15 C16 C17 119.1(4) . . ?
N2 C8 C7 116.7(3) . . ?
N2 C8 C9 122.1(4) . . ?
C9 C8 C7 121.2(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
O4 C14 C13 113.5(3) . . ?
O4 C14 C15 128.1(4) . . ?
C15 C14 C13 118.4(4) . . ?
F5A C22 C21 109.7(5) . . ?
F5A C22 F6A 105.6(6) . . ?
F6A C22 C21 106.0(4) . . ?
F4A C22 C21 115.2(5) . . ?
F4A C22 F5A 113.5(7) . . ?
F4A C22 F6A 106.2(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C19 C20 126.8(4) . . ?
O2 C19 C18 115.0(4) . . ?
C20 C19 C18 118.2(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
F3 C13 F1 110.7(5) . . ?
F3 C13 F2 104.2(4) . . ?
F3 C13 C14 112.2(4) . . ?
F1 C13 F2 104.7(5) . . ?
F1 C13 C14 114.7(4) . . ?
F2 C13 C14 109.4(4) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15 118.7 . . ?
F5 C18 C19 106.8(5) . . ?
F4 C18 C19 112.9(5) . . ?
F4 C18 F5 102.7(7) . . ?
F4 C18 F6 112.7(6) . . ?
F6 C18 C19 115.8(4) . . ?
F6 C18 F5 104.5(6) . . ?
C6 N1 Dy1 115.5(2) . 3_666 ?
C7 N1 Dy1 121.5(2) . 3_666 ?
C7 N1 C6 123.0(3) . . ?

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 O5 C16 C17 -168.0(3) . . . . ?
Dy1 O5 C16 C15 13.0(7) . . . . ?
Dy1 O4 C14 C13 173.6(3) . . . . ?
Dy1 O4 C14 C15 -6.6(7) . . . . ?
Dy1 O3 C21 C20 12.4(6) . . . . ?
Dy1 O3 C21 C22 -168.3(3) . . . . ?
Dy1 O2 C19 C20 2.5(7) . . . . ?
Dy1 O2 C19 C18 -176.0(3) . . . . ?
Dy1 O1 C1 C6 -179.6(2) . . . . ?
Dy1 O1 C1 C6 -1.3(4) 3_666 . . . ?
Dy1 O1 C1 C2 179.5(3) 3_666 . . . ?
Dy1 O1 C1 C2 1.1(5) . . . . ?
Dy1 N2 C8 C7 2.6(4) 3_666 . . . ?
Dy1 N2 C8 C9 -177.1(3) 3_666 . . . ?
O5 C16 C15 C14 -0.4(7) . . . . ?
O4 C14 C13 F3 -60.0(6) . . . . ?
O4 C14 C13 F1 172.5(5) . . . . ?
O4 C14 C13 F2 55.2(5) . . . . ?
O4 C14 C15 C16 -2.4(8) . . . . ?
O3 C21 C20 C19 -1.4(7) . . . . ?
O3 C21 C22 F5A -65.1(6) . . . . ?
O3 C21 C22 F6A 48.5(6) . . . . ?
O3 C21 C22 F4A 165.5(6) . . . . ?
O2 C19 C18 F5 74.5(6) . . . . ?
O2 C19 C18 F4 -37.6(8) . . . . ?
O2 C19 C18 F6 -169.6(6) . . . . ?
C12 N2 C8 C7 -179.8(3) . . . . ?
C12 N2 C8 C9 0.5(6) . . . . ?
C12 C11 C10 C9 0.4(6) . . . . ?
C5 C6 C1 O1 -178.0(3) . . . . ?
C5 C6 C1 C2 1.3(5) . . . . ?
C5 C6 N1 Dy1 178.0(3) . . . 3_666 ?
C5 C6 N1 C7 -1.4(5) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
N2 C12 C11 C10 -0.1(7) . . . . ?
N2 C8 C9 C10 -0.3(6) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C7 C8 C9 C10 -179.9(4) . . . . ?
C11 C12 N2 Dy1 177.2(3) . . . 3_666 ?
C11 C12 N2 C8 -0.3(6) . . . . ?
C11 C10 C9 C8 -0.2(6) . . . . ?
C1 C6 N1 Dy1 -2.8(4) . . . 3_666 ?
C1 C6 N1 C7 177.8(3) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C21 C20 C19 O2 -5.7(7) . . . . ?
C21 C20 C19 C18 172.8(5) . . . . ?
C8 C7 N1 Dy1 0.6(4) . . . 3_666 ?
C8 C7 N1 C6 180.0(3) . . . . ?
C20 C21 C22 F5A 114.2(6) . . . . ?
C20 C21 C22 F6A -132.2(5) . . . . ?
C20 C21 C22 F4A -15.2(8) . . . . ?
C20 C19 C18 F5 -104.2(6) . . . . ?
C20 C19 C18 F4 143.6(6) . . . . ?
C20 C19 C18 F6 11.7(8) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 N1 178.8(3) . . . . ?
C22 C21 C20 C19 179.4(4) . . . . ?
C17 C16 C15 C14 -179.4(5) . . . . ?
C13 C14 C15 C16 177.4(4) . . . . ?
C15 C14 C13 F3 120.2(5) . . . . ?
C15 C14 C13 F1 -7.4(7) . . . . ?
C15 C14 C13 F2 -124.6(5) . . . . ?
N1 C6 C1 O1 2.8(5) . . . . ?
N1 C6 C1 C2 -177.9(3) . . . . ?
N1 C7 C8 N2 -2.1(5) . . . . ?
N1 C7 C8 C9 177.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_03
_database_code_depnum_ccdc_archive 'CCDC 2012052'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H75 Dy2 N5 O11'
_chemical_formula_sum            'C57 H75 Dy2 N5 O11'
_chemical_formula_weight         1331.22
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2636(18)
_cell_length_b                   35.219(5)
_cell_length_c                   13.709(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.401(3)
_cell_angle_gamma                90
_cell_volume                     6350.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1122 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.5431. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.024
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57384
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.320
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10877
_reflns_number_total             11725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11725
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.221
_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)+(0.0001P)²+59.0393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C48
 1.52 with sigma of 0.02
 C50-C47
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C48, C50, C49, C47
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C56, C57, C54, C55, C53, C52, C51, C50, C48, C47, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C38, C37, C39, C41, C42, C43, C46, C44, C45, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C36, C39, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C50 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C53 \\sim C54 \\sim C57 \\sim C55 \\sim C56 \\sim C52 \\sim C51 \\sim C50 \\sim
C47 \\sim C48 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C46 \\sim C44 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C36 \\sim C37 \\sim C39 \\sim C38: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) = Uanis(C48) = Uanis(C49) = Uanis(C47)
5.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C19(H19), C2(H2), C5(H5), C14(H14), C17(H17), C16(H16), C7(H7),
 C24(H24), C21(H21), C41(H41), C3(H3), C22(H22), C15(H15), C9(H9), C4(H4),
 C12(H12), C23(H23), C11(H11), C10(H10), C52(H52)
5.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C57(H57A,H57B,H57C), C55(H55A,
 H55B,H55C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C),
 C39(H39A,H39B,H39C), C56(H56A,H56B,H56C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Dy2 Dy 0.57159(3) 0.57530(2) 0.71720(2) 0.02862(9) Uani 1 1 d . . . . .
Dy1 Dy 0.76882(3) 0.64847(2) 0.65570(2) 0.03249(10) Uani 1 1 d . . . . .
O1 O 0.6056(3) 0.63905(12) 0.7132(3) 0.0300(10) Uani 1 1 d . . . . .
O6 O 0.7253(4) 0.58417(12) 0.6520(3) 0.0313(10) Uani 1 1 d . . . . .
O8 O 0.5118(4) 0.57727(14) 0.8655(3) 0.0347(11) Uani 1 1 d . . . . .
O5 O 0.7858(4) 0.66450(16) 0.8185(4) 0.0402(12) Uani 1 1 d . . . . .
O7 O 0.6906(4) 0.54919(15) 0.8290(4) 0.0391(12) Uani 1 1 d . . . . .
O10 O 0.3977(4) 0.60093(15) 0.6566(4) 0.0422(13) Uani 1 1 d . . . . .
O9 O 0.4889(5) 0.58053(15) 0.5482(4) 0.0450(13) Uani 1 1 d . . . . .
O4 O 0.9382(4) 0.63734(16) 0.7252(4) 0.0485(14) Uani 1 1 d . . . . .
O3 O 0.6687(5) 0.66117(16) 0.5126(4) 0.0543(16) Uani 1 1 d . . . . .
N2 N 0.6274(5) 0.51700(16) 0.6369(4) 0.0341(13) Uani 1 1 d . . . . .
O2 O 0.8607(6) 0.63250(16) 0.5246(4) 0.0594(18) Uani 1 1 d . . . . .
N4 N 0.6760(5) 0.70981(17) 0.6768(4) 0.0361(14) Uani 1 1 d . . . . .
C30 C 0.6384(5) 0.5523(2) 0.9847(5) 0.0328(15) Uani 1 1 d . . . . .
H30 H 0.656084 0.546832 1.052550 0.039 Uiso 1 1 calc R . . . .
N0AA N 0.4404(5) 0.52043(17) 0.6937(4) 0.0368(14) Uani 1 1 d . . . . .
N5 N 0.4042(6) 0.59351(18) 0.5672(5) 0.0490(18) Uani 1 1 d . . . . .
C29 C 0.5426(6) 0.56800(18) 0.9544(5) 0.0314(15) Uani 1 1 d . . . . .
N3 N 0.8594(6) 0.70957(17) 0.6136(5) 0.0444(16) Uani 1 1 d . . . . .
O11 O 0.3330(6) 0.5986(2) 0.5030(5) 0.078(2) Uani 1 1 d . . . . .
C1 C 0.5523(5) 0.66931(19) 0.7391(5) 0.0305(15) Uani 1 1 d . . . . .
C19 C 0.5681(6) 0.4889(2) 0.6172(5) 0.0393(18) Uani 1 1 d . . . . .
H19 H 0.591471 0.467133 0.585859 0.047 Uiso 1 1 calc R . . . .
C13 C 0.7787(6) 0.55297(19) 0.6329(5) 0.0322(15) Uani 1 1 d . . . . .
C31 C 0.7097(6) 0.5443(2) 0.9203(5) 0.0374(17) Uani 1 1 d . . . . .
C6 C 0.5854(6) 0.7064(2) 0.7186(5) 0.0392(17) Uani 1 1 d . . . . .
C18 C 0.7287(6) 0.5175(2) 0.6198(5) 0.0373(17) Uani 1 1 d . . . . .
C20 C 0.4650(6) 0.4898(2) 0.6422(5) 0.0368(17) Uani 1 1 d . . . . .
C2 C 0.4668(6) 0.6655(2) 0.7859(6) 0.0411(18) Uani 1 1 d . . . . .
H2 H 0.445229 0.640811 0.801931 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8104(7) 0.7429(2) 0.6148(6) 0.0433(19) Uani 1 1 d . . . . .
C5 C 0.5276(7) 0.7376(2) 0.7446(6) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.548846 0.762580 0.730767 0.057 Uiso 1 1 calc R . . . .
C14 C 0.8824(6) 0.5546(2) 0.6228(6) 0.0445(19) Uani 1 1 d . . . . .
H14 H 0.916942 0.578283 0.631097 0.053 Uiso 1 1 calc R . . . .
C28 C 0.4698(6) 0.5767(2) 1.0298(5) 0.0399(17) Uani 1 1 d . . . . .
C17 C 0.7841(7) 0.4855(2) 0.5973(6) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.750710 0.461619 0.589103 0.057 Uiso 1 1 calc R . . . .
C16 C 0.8859(8) 0.4879(2) 0.5868(7) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.921824 0.466010 0.569976 0.071 Uiso 1 1 calc R . . . .
C42 C 0.9922(6) 0.6459(3) 0.8067(8) 0.0540(18) Uani 1 1 d . U . . .
C7 C 0.7122(7) 0.7415(2) 0.6527(6) 0.0448(19) Uani 1 1 d . . . . .
H7 H 0.675288 0.764226 0.659356 0.054 Uiso 1 1 calc R . . . .
C24 C 0.3457(7) 0.5225(2) 0.7168(6) 0.0437(19) Uani 1 1 d . . . . .
H24 H 0.327624 0.543725 0.753525 0.052 Uiso 1 1 calc R . . . .
C40 C 0.8557(6) 0.6715(3) 0.8880(6) 0.0514(18) Uani 1 1 d . U . . .
C21 C 0.3940(7) 0.4614(2) 0.6132(5) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.412892 0.439903 0.577778 0.054 Uiso 1 1 calc R . . . .
C41 C 0.9574(6) 0.6635(3) 0.8837(7) 0.0532(19) Uani 1 1 d . U . . .
H41 H 1.005455 0.670776 0.937881 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4121(6) 0.6965(2) 0.8100(7) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.353045 0.692876 0.841431 0.059 Uiso 1 1 calc R . . . .
C22 C 0.2967(7) 0.4647(3) 0.6360(6) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.246861 0.446107 0.614640 0.066 Uiso 1 1 calc R . . . .
C32 C 0.8176(6) 0.5301(3) 0.9574(6) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.9354(7) 0.5226(2) 0.6009(7) 0.051(2) Uani 1 1 d . . . . .
H15 H 1.005953 0.524387 0.595607 0.062 Uiso 1 1 calc R . . . .
C9 C 0.8506(8) 0.7762(2) 0.5838(7) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.814109 0.799365 0.585387 0.069 Uiso 1 1 calc R . . . .
C4 C 0.4425(7) 0.7329(2) 0.7889(7) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.404375 0.754326 0.805093 0.067 Uiso 1 1 calc R . . . .
C12 C 0.9538(6) 0.7114(3) 0.5825(6) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.992672 0.688690 0.585062 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2730(7) 0.4951(3) 0.6898(6) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.206817 0.497414 0.708616 0.063 Uiso 1 1 calc R . . . .
C35 C 0.8396(7) 0.4958(3) 0.8971(7) 0.071(3) Uani 1 1 d . . . . .
H35A H 0.790582 0.475713 0.905775 0.107 Uiso 1 1 calc GR . . . .
H35B H 0.908633 0.486697 0.918999 0.107 Uiso 1 1 calc GR . . . .
H35C H 0.833986 0.502920 0.827475 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.9950(8) 0.7426(3) 0.5491(7) 0.062(3) Uani 1 1 d . . . . .
H11 H 1.058805 0.741643 0.524679 0.074 Uiso 1 1 calc R . . . .
C10 C 0.9436(8) 0.7756(3) 0.5508(7) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.971958 0.798401 0.529164 0.076 Uiso 1 1 calc R . . . .
C43 C 1.1080(7) 0.6348(3) 0.8105(9) 0.070(2) Uani 1 1 d . U . . .
C25 C 0.3639(7) 0.5652(4) 0.9839(8) 0.073(3) Uani 1 1 d . . . . .
H25A H 0.344790 0.579800 0.923539 0.110 Uiso 1 1 calc GR . . . .
H25B H 0.315209 0.570213 1.030372 0.110 Uiso 1 1 calc GR . . . .
H25C H 0.363287 0.538013 0.968127 0.110 Uiso 1 1 calc GR . . . .
C52 C 0.7711(10) 0.6556(3) 0.3837(8) 0.077(2) Uani 1 1 d . U . . .
H52 H 0.772828 0.660556 0.315767 0.093 Uiso 1 1 calc R . . . .
C33 C 0.8338(7) 0.5204(3) 1.0669(6) 0.060(2) Uani 1 1 d . . . . .
H33A H 0.814635 0.542242 1.104883 0.089 Uiso 1 1 calc GR . . . .
H33B H 0.905492 0.514248 1.086954 0.089 Uiso 1 1 calc GR . . . .
H33C H 0.791528 0.498528 1.079117 0.089 Uiso 1 1 calc GR . . . .
C51 C 0.6835(11) 0.6659(4) 0.4225(9) 0.088(3) Uani 1 1 d . U . . .
C34 C 0.8897(9) 0.5616(4) 0.9340(10) 0.094(4) Uani 1 1 d . . . . .
H34A H 0.879873 0.566629 0.863148 0.141 Uiso 1 1 calc GR . . . .
H34B H 0.960101 0.553632 0.954307 0.141 Uiso 1 1 calc GR . . . .
H34C H 0.875512 0.584703 0.969624 0.141 Uiso 1 1 calc GR . . . .
C53 C 0.8562(9) 0.6388(3) 0.4352(7) 0.067(2) Uani 1 1 d . U . . .
C37 C 0.8193(9) 0.6899(4) 0.9785(8) 0.075(2) Uani 1 1 d . U . . .
C54 C 0.9492(10) 0.6282(3) 0.3815(8) 0.076(2) Uani 1 1 d . U . . .
C26 C 0.4694(10) 0.6195(3) 1.0442(9) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.533706 0.627362 1.082100 0.121 Uiso 1 1 calc GR . . . .
H26B H 0.412797 0.626549 1.079902 0.121 Uiso 1 1 calc GR . . . .
H26C H 0.461487 0.632046 0.979927 0.121 Uiso 1 1 calc GR . . . .
C27 C 0.4921(9) 0.5550(4) 1.1248(7) 0.087(4) Uani 1 1 d . . . . .
H27A H 0.498570 0.527884 1.110419 0.130 Uiso 1 1 calc GR . . . .
H27B H 0.436417 0.558677 1.164420 0.130 Uiso 1 1 calc GR . . . .
H27C H 0.555730 0.564192 1.161347 0.130 Uiso 1 1 calc GR . . . .
C57 C 1.0404(10) 0.6157(4) 0.4572(9) 0.093(3) Uani 1 1 d . U . . .
H57A H 1.060141 0.636597 0.502782 0.139 Uiso 1 1 calc GR . . . .
H57B H 1.097905 0.608811 0.422527 0.139 Uiso 1 1 calc GR . . . .
H57C H 1.020612 0.593646 0.494194 0.139 Uiso 1 1 calc GR . . . .
C55 C 0.9811(11) 0.6636(3) 0.3284(9) 0.087(3) Uani 1 1 d . U . . .
H55A H 0.925131 0.671614 0.278921 0.131 Uiso 1 1 calc GR . . . .
H55B H 1.040964 0.657750 0.296104 0.131 Uiso 1 1 calc GR . . . .
H55C H 0.997465 0.684092 0.376156 0.131 Uiso 1 1 calc GR . . . .
C44 C 1.1118(9) 0.5915(4) 0.8032(12) 0.104(4) Uani 1 1 d . U . . .
H44A H 1.070026 0.580309 0.849708 0.155 Uiso 1 1 calc GR . . . .
H44B H 1.182233 0.582884 0.819045 0.155 Uiso 1 1 calc GR . . . .
H44C H 1.085532 0.583649 0.736177 0.155 Uiso 1 1 calc GR . . . .
C46 C 1.1698(9) 0.6475(4) 0.9068(10) 0.089(3) Uani 1 1 d . U . . .
H46A H 1.161674 0.674930 0.915075 0.133 Uiso 1 1 calc GR . . . .
H46B H 1.241819 0.641634 0.905118 0.133 Uiso 1 1 calc GR . . . .
H46C H 1.145670 0.634109 0.962007 0.133 Uiso 1 1 calc GR . . . .
C50 C 0.5986(14) 0.6855(5) 0.3601(13) 0.141(3) Uani 1 1 d D U . . .
C45 C 1.1491(9) 0.6536(5) 0.7258(10) 0.104(4) Uani 1 1 d . U . . .
H45A H 1.106972 0.646770 0.664341 0.157 Uiso 1 1 calc GR . . . .
H45B H 1.219145 0.645186 0.723349 0.157 Uiso 1 1 calc GR . . . .
H45C H 1.148098 0.681244 0.734477 0.157 Uiso 1 1 calc GR . . . .
C39 C 0.7776(13) 0.7296(5) 0.9444(11) 0.119(4) Uani 1 1 d . U . . .
H39A H 0.826852 0.742486 0.908343 0.178 Uiso 1 1 calc GR . . . .
H39B H 0.766511 0.744799 1.002015 0.178 Uiso 1 1 calc GR . . . .
H39C H 0.713081 0.726631 0.901438 0.178 Uiso 1 1 calc GR . . . .
C56 C 0.9206(12) 0.5977(4) 0.3119(11) 0.110(4) Uani 1 1 d . U . . .
H56A H 0.907075 0.574558 0.347805 0.165 Uiso 1 1 calc GR . . . .
H56B H 0.976202 0.592958 0.272794 0.165 Uiso 1 1 calc GR . . . .
H56C H 0.859316 0.604963 0.268192 0.165 Uiso 1 1 calc GR . . . .
C36 C 0.7322(12) 0.6688(5) 1.0059(10) 0.124(4) Uani 1 1 d . U . . .
H36A H 0.682226 0.665057 0.947542 0.187 Uiso 1 1 calc GR . . . .
H36B H 0.701000 0.683245 1.055329 0.187 Uiso 1 1 calc GR . . . .
H36C H 0.754984 0.644109 1.033145 0.187 Uiso 1 1 calc GR . . . .
C38 C 0.9020(10) 0.6996(4) 1.0600(9) 0.102(4) Uani 1 1 d . U . . .
H38A H 0.939949 0.676536 1.081516 0.153 Uiso 1 1 calc GR . . . .
H38B H 0.871883 0.710396 1.115403 0.153 Uiso 1 1 calc GR . . . .
H38C H 0.948247 0.718131 1.036240 0.153 Uiso 1 1 calc GR . . . .
C47 C 0.5745(14) 0.7235(5) 0.4018(12) 0.141(3) Uani 1 1 d D U . . .
H47A H 0.552168 0.719970 0.466571 0.211 Uiso 1 1 calc GR . . . .
H47B H 0.520199 0.735840 0.357593 0.211 Uiso 1 1 calc GR . . . .
H47C H 0.635399 0.739565 0.408271 0.211 Uiso 1 1 calc GR . . . .
C49 C 0.6170(14) 0.6965(5) 0.2557(12) 0.141(3) Uani 1 1 d . U . . .
H49A H 0.675598 0.713574 0.258986 0.211 Uiso 1 1 calc GR . . . .
H49B H 0.556610 0.709303 0.222390 0.211 Uiso 1 1 calc GR . . . .
H49C H 0.630513 0.673539 0.219053 0.211 Uiso 1 1 calc GR . . . .
C48 C 0.5055(13) 0.6626(5) 0.3590(13) 0.141(3) Uani 1 1 d D U . . .
H48A H 0.523696 0.635755 0.367296 0.211 Uiso 1 1 calc GR . . . .
H48B H 0.462229 0.666215 0.296191 0.211 Uiso 1 1 calc GR . . . .
H48C H 0.468612 0.670727 0.412982 0.211 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy2 Dy1 3.8423(6) . ?
Dy2 O1 2.292(4) . ?
Dy2 O6 2.350(5) . ?
Dy2 O8 2.276(5) . ?
Dy2 O7 2.250(5) . ?
Dy2 O10 2.516(5) . ?
Dy2 O9 2.439(5) . ?
Dy2 N2 2.487(6) . ?
Dy2 N0AA 2.593(6) . ?
Dy2 N5 2.897(7) . ?
Dy1 O1 2.420(5) . ?
Dy1 O6 2.336(5) . ?
Dy1 O5 2.285(5) . ?
Dy1 O4 2.357(6) . ?
Dy1 O3 2.267(5) . ?
Dy1 O2 2.366(6) . ?
Dy1 N4 2.522(6) . ?
Dy1 N3 2.566(6) . ?
O1 C1 1.351(8) . ?
O6 C13 1.351(8) . ?
O8 C29 1.276(8) . ?
O5 C40 1.265(9) . ?
O7 C31 1.257(9) . ?
O10 N5 1.267(8) . ?
O9 N5 1.271(9) . ?
O4 C42 1.284(11) . ?
O3 C51 1.287(13) . ?
N2 C19 1.271(10) . ?
N2 C18 1.394(10) . ?
O2 C53 1.239(11) . ?
N4 C6 1.401(10) . ?
N4 C7 1.274(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.397(10) . ?
C30 C31 1.403(10) . ?
N0AA C20 1.354(9) . ?
N0AA C24 1.335(10) . ?
N5 O11 1.219(9) . ?
C29 C28 1.535(10) . ?
N3 C8 1.344(10) . ?
N3 C12 1.374(10) . ?
C1 C6 1.418(10) . ?
C1 C2 1.380(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.452(11) . ?
C13 C18 1.414(11) . ?
C13 C14 1.401(11) . ?
C31 C32 1.540(11) . ?
C6 C5 1.411(10) . ?
C18 C17 1.402(10) . ?
C20 C21 1.396(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(10) . ?
C8 C7 1.464(12) . ?
C8 C9 1.377(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.358(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(11) . ?
C28 C25 1.519(13) . ?
C28 C26 1.518(12) . ?
C28 C27 1.507(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(13) . ?
C42 C41 1.356(13) . ?
C42 C43 1.579(13) . ?
C7 H7 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(12) . ?
C40 C41 1.386(12) . ?
C40 C37 1.531(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(13) . ?
C41 H41 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(13) . ?
C32 C35 1.513(14) . ?
C32 C33 1.528(11) . ?
C32 C34 1.524(13) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.368(14) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.336(12) . ?
C23 H23 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.348(14) . ?
C10 H10 0.9500 . ?
C43 C44 1.529(16) . ?
C43 C46 1.528(16) . ?
C43 C45 1.499(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.387(17) . ?
C52 C53 1.386(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C51 C50 1.492(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C53 C54 1.561(15) . ?
C37 C39 1.555(19) . ?
C37 C36 1.461(16) . ?
C37 C38 1.501(15) . ?
C54 C57 1.553(18) . ?
C54 C55 1.531(15) . ?
C54 C56 1.455(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 C47 1.507(16) . ?
C50 C49 1.53(2) . ?
C50 C48 1.473(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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 Dy2 Dy1 36.50(12) . . ?
O1 Dy2 O6 71.20(16) . . ?
O1 Dy2 O10 79.36(17) . . ?
O1 Dy2 O9 88.22(17) . . ?
O1 Dy2 N2 136.68(18) . . ?
O1 Dy2 N0AA 149.10(18) . . ?
O1 Dy2 N5 84.34(17) . . ?
O6 Dy2 Dy1 34.80(11) . . ?
O6 Dy2 O10 129.06(17) . . ?
O6 Dy2 O9 86.25(19) . . ?
O6 Dy2 N2 67.62(18) . . ?
O6 Dy2 N0AA 130.79(18) . . ?
O6 Dy2 N5 108.9(2) . . ?
O8 Dy2 Dy1 120.05(13) . . ?
O8 Dy2 O1 94.80(17) . . ?
O8 Dy2 O6 138.99(17) . . ?
O8 Dy2 O10 82.76(17) . . ?
O8 Dy2 O9 132.88(19) . . ?
O8 Dy2 N2 125.31(18) . . ?
O8 Dy2 N0AA 80.11(19) . . ?
O8 Dy2 N5 107.7(2) . . ?
O7 Dy2 Dy1 89.19(13) . . ?
O7 Dy2 O1 107.09(18) . . ?
O7 Dy2 O6 75.32(17) . . ?
O7 Dy2 O8 72.45(17) . . ?
O7 Dy2 O10 154.72(18) . . ?
O7 Dy2 O9 150.22(18) . . ?
O7 Dy2 N2 75.00(19) . . ?
O7 Dy2 N0AA 100.41(19) . . ?
O7 Dy2 N5 168.57(19) . . ?
O10 Dy2 Dy1 107.94(13) . . ?
O10 Dy2 N0AA 69.77(18) . . ?
O10 Dy2 N5 25.86(19) . . ?
O9 Dy2 Dy1 88.65(14) . . ?
O9 Dy2 O10 51.58(18) . . ?
O9 Dy2 N2 76.42(18) . . ?
O9 Dy2 N0AA 74.09(19) . . ?
O9 Dy2 N5 25.78(19) . . ?
N2 Dy2 Dy1 101.94(15) . . ?
N2 Dy2 O10 117.56(18) . . ?
N2 Dy2 N0AA 64.1(2) . . ?
N2 Dy2 N5 96.51(19) . . ?
N0AA Dy2 Dy1 159.67(13) . . ?
N0AA Dy2 N5 68.65(19) . . ?
N5 Dy2 Dy1 100.20(15) . . ?
O1 Dy1 Dy2 34.29(10) . . ?
O1 Dy1 N4 67.01(18) . . ?
O1 Dy1 N3 130.74(19) . . ?
O6 Dy1 Dy2 35.04(11) . . ?
O6 Dy1 O1 69.23(15) . . ?
O6 Dy1 O4 93.86(18) . . ?
O6 Dy1 O2 84.43(18) . . ?
O6 Dy1 N4 135.24(19) . . ?
O6 Dy1 N3 158.35(19) . . ?
O5 Dy1 Dy2 86.30(13) . . ?
O5 Dy1 O1 72.27(17) . . ?
O5 Dy1 O6 104.69(18) . . ?
O5 Dy1 O4 71.18(19) . . ?
O5 Dy1 O2 143.6(2) . . ?
O5 Dy1 N4 70.40(19) . . ?
O5 Dy1 N3 91.3(2) . . ?
O4 Dy1 Dy2 116.11(13) . . ?
O4 Dy1 O1 133.75(17) . . ?
O4 Dy1 O2 73.1(2) . . ?
O4 Dy1 N4 123.4(2) . . ?
O4 Dy1 N3 77.3(2) . . ?
O3 Dy1 Dy2 89.02(17) . . ?
O3 Dy1 O1 82.0(2) . . ?
O3 Dy1 O6 93.26(19) . . ?
O3 Dy1 O5 140.3(2) . . ?
O3 Dy1 O4 143.5(2) . . ?
O3 Dy1 O2 72.0(2) . . ?
O3 Dy1 N4 72.0(2) . . ?
O3 Dy1 N3 83.1(2) . . ?
O2 Dy1 Dy2 116.05(15) . . ?
O2 Dy1 O1 141.7(2) . . ?
O2 Dy1 N4 126.72(19) . . ?
O2 Dy1 N3 74.1(2) . . ?
N4 Dy1 Dy2 101.13(15) . . ?
N4 Dy1 N3 63.7(2) . . ?
N3 Dy1 Dy2 164.47(16) . . ?
Dy2 O1 Dy1 109.21(17) . . ?
C1 O1 Dy2 130.9(4) . . ?
C1 O1 Dy1 119.8(4) . . ?
Dy1 O6 Dy2 110.16(17) . . ?
C13 O6 Dy2 117.9(4) . . ?
C13 O6 Dy1 131.2(4) . . ?
C29 O8 Dy2 137.7(5) . . ?
C40 O5 Dy1 139.0(5) . . ?
C31 O7 Dy2 140.2(5) . . ?
N5 O10 Dy2 94.1(4) . . ?
N5 O9 Dy2 97.7(4) . . ?
C42 O4 Dy1 135.2(6) . . ?
C51 O3 Dy1 135.4(8) . . ?
C19 N2 Dy2 121.7(5) . . ?
C19 N2 C18 123.9(6) . . ?
C18 N2 Dy2 114.3(4) . . ?
C53 O2 Dy1 138.1(7) . . ?
C6 N4 Dy1 115.6(4) . . ?
C7 N4 Dy1 120.9(5) . . ?
C7 N4 C6 123.5(7) . . ?
C29 C30 H30 118.2 . . ?
C29 C30 C31 123.6(6) . . ?
C31 C30 H30 118.2 . . ?
C20 N0AA Dy2 117.2(5) . . ?
C24 N0AA Dy2 124.5(5) . . ?
C24 N0AA C20 117.6(7) . . ?
O10 N5 Dy2 60.0(4) . . ?
O10 N5 O9 116.4(6) . . ?
O9 N5 Dy2 56.5(3) . . ?
O11 N5 Dy2 175.6(6) . . ?
O11 N5 O10 121.8(8) . . ?
O11 N5 O9 121.9(8) . . ?
O8 C29 C30 123.5(6) . . ?
O8 C29 C28 116.1(6) . . ?
C30 C29 C28 120.3(6) . . ?
C8 N3 Dy1 119.2(6) . . ?
C8 N3 C12 115.1(7) . . ?
C12 N3 Dy1 125.5(5) . . ?
O1 C1 C6 119.3(6) . . ?
O1 C1 C2 122.3(6) . . ?
C2 C1 C6 118.4(7) . . ?
N2 C19 H19 119.7 . . ?
N2 C19 C20 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
O6 C13 C18 119.6(6) . . ?
O6 C13 C14 122.0(7) . . ?
C14 C13 C18 118.4(6) . . ?
O7 C31 C30 122.2(7) . . ?
O7 C31 C32 115.6(7) . . ?
C30 C31 C32 122.1(7) . . ?
N4 C6 C1 117.5(6) . . ?
N4 C6 C5 124.0(7) . . ?
C5 C6 C1 118.4(8) . . ?
N2 C18 C13 115.9(6) . . ?
N2 C18 C17 124.7(7) . . ?
C17 C18 C13 119.2(7) . . ?
N0AA C20 C19 116.0(7) . . ?
N0AA C20 C21 121.4(8) . . ?
C21 C20 C19 122.6(7) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(8) . . ?
C3 C2 H2 119.1 . . ?
N3 C8 C7 115.3(7) . . ?
N3 C8 C9 122.2(8) . . ?
C9 C8 C7 122.5(8) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5 119.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(8) . . ?
C15 C14 H14 119.3 . . ?
C25 C28 C29 107.2(7) . . ?
C26 C28 C29 107.4(7) . . ?
C26 C28 C25 107.5(9) . . ?
C27 C28 C29 114.2(7) . . ?
C27 C28 C25 106.8(9) . . ?
C27 C28 C26 113.3(9) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.4(8) . . ?
C16 C17 H17 119.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
O4 C42 C41 125.2(8) . . ?
O4 C42 C43 113.7(9) . . ?
C41 C42 C43 121.0(9) . . ?
N4 C7 C8 120.4(7) . . ?
N4 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N0AA C24 H24 118.5 . . ?
N0AA C24 C23 123.0(8) . . ?
C23 C24 H24 118.5 . . ?
O5 C40 C41 123.4(9) . . ?
O5 C40 C37 114.6(8) . . ?
C41 C40 C37 122.1(8) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(8) . . ?
C22 C21 H21 120.2 . . ?
C42 C41 C40 123.9(9) . . ?
C42 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(8) . . ?
C23 C22 H22 120.6 . . ?
C35 C32 C31 108.4(7) . . ?
C35 C32 C33 110.2(8) . . ?
C35 C32 C34 107.1(9) . . ?
C33 C32 C31 113.8(7) . . ?
C34 C32 C31 106.1(7) . . ?
C34 C32 C33 110.9(8) . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(9) . . ?
C10 C9 H9 120.3 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N3 C12 H12 117.5 . . ?
C11 C12 N3 125.1(9) . . ?
C11 C12 H12 117.5 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.5(9) . . ?
C22 C23 H23 120.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.2(9) . . ?
C10 C11 H11 120.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(9) . . ?
C11 C10 H10 120.0 . . ?
C44 C43 C42 106.5(8) . . ?
C46 C43 C42 111.6(9) . . ?
C46 C43 C44 109.3(10) . . ?
C45 C43 C42 108.3(9) . . ?
C45 C43 C44 111.8(12) . . ?
C45 C43 C46 109.4(10) . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C51 C52 H52 117.1 . . ?
C53 C52 H52 117.1 . . ?
C53 C52 C51 125.8(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C51 C52 125.0(11) . . ?
O3 C51 C50 114.4(13) . . ?
C52 C51 C50 120.6(12) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C53 C52 120.8(10) . . ?
O2 C53 C54 118.9(10) . . ?
C52 C53 C54 120.3(9) . . ?
C40 C37 C39 105.9(10) . . ?
C36 C37 C40 109.6(10) . . ?
C36 C37 C39 105.7(13) . . ?
C36 C37 C38 116.8(11) . . ?
C38 C37 C40 115.0(10) . . ?
C38 C37 C39 102.5(11) . . ?
C57 C54 C53 110.3(9) . . ?
C55 C54 C53 108.2(9) . . ?
C55 C54 C57 108.1(11) . . ?
C56 C54 C53 109.4(11) . . ?
C56 C54 C57 110.1(11) . . ?
C56 C54 C55 110.7(10) . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C50 C47 112.0(14) . . ?
C51 C50 C49 116.9(15) . . ?
C47 C50 C49 101.4(14) . . ?
C48 C50 C51 108.8(14) . . ?
C48 C50 C47 105.7(17) . . ?
C48 C50 C49 111.3(15) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C50 C47 H47A 109.5 . . ?
C50 C47 H47B 109.5 . . ?
C50 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C48 H48A 109.5 . . ?
C50 C48 H48B 109.5 . . ?
C50 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_smtbx_masks_special_details     ?
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 0.277 0.147 0.181 199.0 13.9 ?
2 -0.223 0.353 0.681 199.0 13.8 ?
3 0.223 0.647 0.319 199.0 13.7 ?
4 -0.277 0.853 -0.181 199.0 13.7 ?
5 0.171 0.565 0.599 10.5 0.0 ?
6 0.194 0.893 0.680 13.4 0.0 ?
7 0.306 0.393 0.820 13.4 0.0 ?
8 0.329 0.065 0.901 10.5 0.0 ?
9 0.671 0.935 0.099 10.5 0.0 ?
10 0.694 0.607 0.180 13.4 0.0 ?
11 0.806 0.107 0.320 13.4 0.0 ?
12 0.829 0.435 0.401 10.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
