# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_R20181001B1
_database_code_depnum_ccdc_archive 'CCDC 1939921'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 N8 O10 Y2'
_chemical_formula_weight         1196.88

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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.063(4)
_cell_length_b                   9.969(2)
_cell_length_c                   24.523(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5394.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7088
_cell_measurement_theta_min      1.8460
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.208
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39618
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4755
_reflns_number_gt                3507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1331P)²+1.4878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4755
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2309
_refine_ls_wR_factor_gt          0.2071
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.97984(3) 0.63015(6) 0.94154(2) 0.0248(3) Uani 1 1 d . . . . .
O1 O 1.0042(2) 0.8121(5) 0.89460(19) 0.0334(11) Uani 1 1 d . . . . .
O2 O 0.9947(2) 0.5946(5) 1.03712(18) 0.0268(10) Uani 1 1 d . . . . .
O3 O 0.9062(2) 0.6417(5) 0.87419(19) 0.0353(12) Uani 1 1 d . . . . .
O4 O 0.88741(19) 0.5585(5) 0.97838(18) 0.0293(11) Uani 1 1 d . . . . .
O5 O 1.0855(2) 0.6539(5) 0.95567(19) 0.0340(12) Uani 1 1 d . . . . .
H5 H 1.100844 0.594264 0.982535 0.041 Uiso 1 1 calc R U . . .
N1 N 0.9529(2) 0.8191(6) 0.9986(2) 0.0284(13) Uani 1 1 d . . . . .
N2 N 0.9433(2) 0.7948(6) 1.0550(2) 0.0263(12) Uani 1 1 d . . . . .
N3 N 0.9713(2) 0.5047(6) 1.1361(2) 0.0283(13) Uani 1 1 d . . . . .
N4 N 0.9112(3) 0.6625(6) 1.2134(2) 0.0418(16) Uani 1 1 d . . . . .
C1 C 0.9740(3) 0.9250(7) 0.8858(3) 0.0286(15) Uani 1 1 d . . . . .
C2 C 0.9744(3) 0.9876(8) 0.8353(3) 0.0372(18) Uani 1 1 d . . . . .
H2 H 0.997487 0.949037 0.806570 0.045 Uiso 1 1 calc R U . . .
C3 C 0.9422(3) 1.1053(7) 0.8252(3) 0.0359(17) Uani 1 1 d . . . . .
H3 H 0.942979 1.142670 0.789551 0.043 Uiso 1 1 calc R U . . .
C4 C 0.9086(4) 1.1701(7) 0.8658(3) 0.0369(18) Uani 1 1 d . . . . .
C5 C 0.9091(3) 1.1099(7) 0.9170(3) 0.0312(16) Uani 1 1 d . . . . .
H5A H 0.887650 1.152262 0.945898 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9397(3) 0.9895(7) 0.9281(3) 0.0283(15) Uani 1 1 d . . . . .
C7 C 0.9378(3) 0.9393(7) 0.9838(3) 0.0290(15) Uani 1 1 d . . . . .
H7 H 0.924601 0.999257 1.011499 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8736(4) 1.2986(8) 0.8552(3) 0.0435(19) Uani 1 1 d . . . . .
H8A H 0.843776 1.312231 0.884231 0.065 Uiso 1 1 calc R U . . .
H8B H 0.852773 1.291997 0.820000 0.065 Uiso 1 1 calc R U . . .
H8C H 0.901815 1.374600 0.854413 0.065 Uiso 1 1 calc R U . . .
C9 C 0.9660(3) 0.6787(8) 1.0686(3) 0.0278(16) Uani 1 1 d . . . . .
C10 C 0.9544(3) 0.6337(6) 1.1250(3) 0.0253(14) Uani 1 1 d . . . . .
C11 C 0.9258(3) 0.7123(7) 1.1647(3) 0.0333(17) Uani 1 1 d . . . . .
H11 H 0.916635 0.803386 1.156779 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9267(4) 0.5345(8) 1.2230(3) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.916586 0.495735 1.257156 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9570(4) 0.4568(8) 1.1850(3) 0.0409(19) Uani 1 1 d . . . . .
H13 H 0.967840 0.367332 1.194027 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8544(4) 0.7572(8) 0.7813(3) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.891842 0.795046 0.792635 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8323(5) 0.7859(9) 0.7291(3) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.853654 0.844736 0.705488 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7789(5) 0.7271(10) 0.7129(4) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.763865 0.743858 0.677260 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7472(5) 0.6454(10) 0.7468(4) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.710422 0.605755 0.734658 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7683(4) 0.6192(8) 0.7997(3) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.745497 0.563884 0.823674 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8227(4) 0.6746(8) 0.8167(3) 0.0401(18) Uani 1 1 d . . . . .
C20 C 0.8499(3) 0.6427(7) 0.8714(3) 0.0322(17) Uani 1 1 d . . . . .
C21 C 0.8103(3) 0.6151(7) 0.9154(3) 0.0358(17) Uani 1 1 d . . . . .
H21 H 0.767924 0.626516 0.910371 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8312(3) 0.5722(7) 0.9654(3) 0.0335(17) Uani 1 1 d . . . . .
C23 C 0.7875(3) 0.5328(7) 1.0092(3) 0.0342(17) Uani 1 1 d . . . . .
C24 C 0.7360(3) 0.4534(8) 0.9977(4) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.726927 0.428424 0.961243 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6997(4) 0.4130(9) 1.0393(5) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.664917 0.360742 1.031101 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7116(4) 0.4453(9) 1.0931(5) 0.065(3) Uani 1 1 d . . . . .
H26 H 0.685695 0.414655 1.121427 0.078 Uiso 1 1 calc R U . . .
C27 C 0.7625(4) 0.5241(8) 1.1052(3) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.771272 0.549172 1.141710 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7998(3) 0.5646(8) 1.0629(3) 0.0375(17) Uani 1 1 d . . . . .
H28 H 0.834862 0.616024 1.071091 0.045 Uiso 1 1 calc R U . . .
C29 C 1.1310(3) 0.7380(8) 0.9327(3) 0.0396(18) Uani 1 1 d . . . . .
H29A H 1.112824 0.823196 0.921289 0.059 Uiso 1 1 calc R U . . .
H29B H 1.149104 0.693463 0.901001 0.059 Uiso 1 1 calc R U . . .
H29C H 1.162519 0.755326 0.959998 0.059 Uiso 1 1 calc R U . . .


_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
Y1 O1 2.214(5) . ?
Y1 O3 2.319(5) . ?
Y1 O4 2.342(4) . ?
Y1 O5 2.368(5) . ?
Y1 O2 2.368(5) 5_767 ?
Y1 O2 2.393(4) . ?
Y1 N1 2.421(6) . ?
Y1 N3 2.569(5) 5_767 ?
Y1 Y1 3.9683(13) 5_767 ?
O1 C1 1.326(8) . ?
O2 C9 1.303(9) . ?
O3 C20 1.246(9) . ?
O4 C22 1.287(8) . ?
O5 C29 1.426(8) . ?
O5 H5 0.9500 . ?
N1 C7 1.294(9) . ?
N1 N2 1.422(7) . ?
N2 C9 1.303(9) . ?
N3 C13 1.327(8) . ?
N3 C10 1.367(8) . ?
N4 C11 1.333(9) . ?
N4 C12 1.342(9) . ?
C1 C2 1.388(9) . ?
C1 C6 1.435(9) . ?
C2 C3 1.394(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(10) . ?
C4 C8 1.518(10) . ?
C5 C6 1.404(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.457(9) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.477(9) . ?
C10 C11 1.401(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.387(11) . ?
C14 C15 1.398(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.503(10) . ?
C20 C21 1.416(10) . ?
C21 C22 1.377(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.497(10) . ?
C23 C28 1.382(10) . ?
C23 C24 1.412(10) . ?
C24 C25 1.357(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 Y1 O3 76.06(17) . . ?
O1 Y1 O4 131.41(17) . . ?
O3 Y1 O4 71.34(16) . . ?
O1 Y1 O5 75.84(17) . . ?
O3 Y1 O5 142.04(17) . . ?
O4 Y1 O5 146.20(15) . . ?
O1 Y1 O2 146.32(17) . 5_767 ?
O3 Y1 O2 111.75(16) . 5_767 ?
O4 Y1 O2 80.39(16) . 5_767 ?
O5 Y1 O2 80.13(16) . 5_767 ?
O1 Y1 O2 126.68(17) . . ?
O3 Y1 O2 143.20(17) . . ?
O4 Y1 O2 72.31(15) . . ?
O5 Y1 O2 74.74(16) . . ?
O2 Y1 O2 67.09(18) 5_767 . ?
O1 Y1 N1 73.87(18) . . ?
O3 Y1 N1 101.58(17) . . ?
O4 Y1 N1 78.49(18) . . ?
O5 Y1 N1 94.56(18) . . ?
O2 Y1 N1 131.83(17) 5_767 . ?
O2 Y1 N1 65.37(17) . . ?
O1 Y1 N3 86.64(17) . 5_767 ?
O3 Y1 N3 77.97(17) . 5_767 ?
O4 Y1 N3 119.48(17) . 5_767 ?
O5 Y1 N3 75.39(17) . 5_767 ?
O2 Y1 N3 64.49(17) 5_767 5_767 ?
O2 Y1 N3 126.25(16) . 5_767 ?
N1 Y1 N3 159.87(19) . 5_767 ?
O1 Y1 Y1 148.97(13) . 5_767 ?
O3 Y1 Y1 134.74(12) . 5_767 ?
O4 Y1 Y1 73.57(11) . 5_767 ?
O5 Y1 Y1 74.87(11) . 5_767 ?
O2 Y1 Y1 33.74(11) 5_767 5_767 ?
O2 Y1 Y1 33.35(11) . 5_767 ?
N1 Y1 Y1 98.44(13) . 5_767 ?
N3 Y1 Y1 95.72(13) 5_767 5_767 ?
C1 O1 Y1 131.1(4) . . ?
C9 O2 Y1 126.4(4) . 5_767 ?
C9 O2 Y1 114.7(4) . . ?
Y1 O2 Y1 112.91(18) 5_767 . ?
C20 O3 Y1 137.6(4) . . ?
C22 O4 Y1 135.3(4) . . ?
C29 O5 Y1 134.0(4) . . ?
C29 O5 H5 113.0 . . ?
Y1 O5 H5 113.0 . . ?
C7 N1 N2 113.1(5) . . ?
C7 N1 Y1 128.5(4) . . ?
N2 N1 Y1 117.8(4) . . ?
C9 N2 N1 110.0(5) . . ?
C13 N3 C10 117.0(6) . . ?
C13 N3 Y1 125.5(5) . 5_767 ?
C10 N3 Y1 117.3(4) . 5_767 ?
C11 N4 C12 116.7(6) . . ?
O1 C1 C2 121.6(6) . . ?
O1 C1 C6 121.9(6) . . ?
C2 C1 C6 116.6(6) . . ?
C1 C2 C3 122.2(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 122.2(7) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 116.0(7) . . ?
C5 C4 C8 121.6(7) . . ?
C3 C4 C8 122.4(7) . . ?
C4 C5 C6 123.1(7) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C7 117.5(6) . . ?
C1 C6 C7 122.6(6) . . ?
N1 C7 C6 124.9(6) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 N2 127.4(6) . . ?
O2 C9 C10 116.3(6) . . ?
N2 C9 C10 116.2(6) . . ?
N3 C10 C11 120.7(6) . . ?
N3 C10 C9 115.2(6) . . ?
C11 C10 C9 124.0(6) . . ?
N4 C11 C10 121.5(7) . . ?
N4 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
N4 C12 C13 122.5(7) . . ?
N4 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N3 C13 C12 121.4(7) . . ?
N3 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C19 C14 C15 121.2(9) . . ?
C19 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.4(9) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.4(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.5(9) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 119.0(7) . . ?
C18 C19 C20 122.0(7) . . ?
C14 C19 C20 118.9(7) . . ?
O3 C20 C21 124.9(6) . . ?
O3 C20 C19 116.7(6) . . ?
C21 C20 C19 118.4(7) . . ?
C22 C21 C20 122.1(7) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
O4 C22 C21 125.2(7) . . ?
O4 C22 C23 114.6(6) . . ?
C21 C22 C23 120.2(6) . . ?
C28 C23 C24 118.5(7) . . ?
C28 C23 C22 119.8(6) . . ?
C24 C23 C22 121.5(7) . . ?
C25 C24 C23 119.4(9) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 122.4(8) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 118.9(8) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 118.8(8) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C23 C28 C27 122.0(8) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C7 N1 N2 C9 -172.3(6) . . . . ?
Y1 N1 N2 C9 16.3(6) . . . . ?
Y1 O1 C1 C2 -139.8(6) . . . . ?
Y1 O1 C1 C6 40.9(9) . . . . ?
O1 C1 C2 C3 179.1(7) . . . . ?
C6 C1 C2 C3 -1.6(11) . . . . ?
C1 C2 C3 C4 1.9(12) . . . . ?
C2 C3 C4 C5 -0.3(11) . . . . ?
C2 C3 C4 C8 179.7(7) . . . . ?
C3 C4 C5 C6 -1.6(11) . . . . ?
C8 C4 C5 C6 178.5(7) . . . . ?
C4 C5 C6 C1 1.8(11) . . . . ?
C4 C5 C6 C7 178.4(7) . . . . ?
O1 C1 C6 C5 179.1(6) . . . . ?
C2 C1 C6 C5 -0.2(10) . . . . ?
O1 C1 C6 C7 2.8(10) . . . . ?
C2 C1 C6 C7 -176.6(6) . . . . ?
N2 N1 C7 C6 -176.5(6) . . . . ?
Y1 N1 C7 C6 -6.2(10) . . . . ?
C5 C6 C7 N1 165.5(6) . . . . ?
C1 C6 C7 N1 -18.0(11) . . . . ?
Y1 O2 C9 N2 -168.5(5) 5_767 . . . ?
Y1 O2 C9 N2 -17.9(9) . . . . ?
Y1 O2 C9 C10 7.1(8) 5_767 . . . ?
Y1 O2 C9 C10 157.7(4) . . . . ?
N1 N2 C9 O2 1.2(9) . . . . ?
N1 N2 C9 C10 -174.3(5) . . . . ?
C13 N3 C10 C11 2.9(9) . . . . ?
Y1 N3 C10 C11 178.1(5) 5_767 . . . ?
C13 N3 C10 C9 -174.6(6) . . . . ?
Y1 N3 C10 C9 0.6(7) 5_767 . . . ?
O2 C9 C10 N3 -4.5(8) . . . . ?
N2 C9 C10 N3 171.5(6) . . . . ?
O2 C9 C10 C11 178.1(6) . . . . ?
N2 C9 C10 C11 -5.9(10) . . . . ?
C12 N4 C11 C10 1.9(11) . . . . ?
N3 C10 C11 N4 -3.8(10) . . . . ?
C9 C10 C11 N4 173.5(6) . . . . ?
C11 N4 C12 C13 0.6(12) . . . . ?
C10 N3 C13 C12 -0.4(11) . . . . ?
Y1 N3 C13 C12 -175.2(6) 5_767 . . . ?
N4 C12 C13 N3 -1.4(13) . . . . ?
C19 C14 C15 C16 -1.9(13) . . . . ?
C14 C15 C16 C17 1.6(15) . . . . ?
C15 C16 C17 C18 0.1(15) . . . . ?
C16 C17 C18 C19 -1.6(14) . . . . ?
C17 C18 C19 C14 1.4(12) . . . . ?
C17 C18 C19 C20 -175.7(7) . . . . ?
C15 C14 C19 C18 0.4(12) . . . . ?
C15 C14 C19 C20 177.6(7) . . . . ?
Y1 O3 C20 C21 -10.4(11) . . . . ?
Y1 O3 C20 C19 170.3(5) . . . . ?
C18 C19 C20 O3 147.7(7) . . . . ?
C14 C19 C20 O3 -29.4(10) . . . . ?
C18 C19 C20 C21 -31.7(10) . . . . ?
C14 C19 C20 C21 151.2(7) . . . . ?
O3 C20 C21 C22 -5.9(11) . . . . ?
C19 C20 C21 C22 173.5(7) . . . . ?
Y1 O4 C22 C21 15.1(11) . . . . ?
Y1 O4 C22 C23 -166.9(4) . . . . ?
C20 C21 C22 O4 3.3(11) . . . . ?
C20 C21 C22 C23 -174.6(6) . . . . ?
O4 C22 C23 C28 39.7(9) . . . . ?
C21 C22 C23 C28 -142.1(7) . . . . ?
O4 C22 C23 C24 -134.9(7) . . . . ?
C21 C22 C23 C24 43.3(10) . . . . ?
C28 C23 C24 C25 1.2(11) . . . . ?
C22 C23 C24 C25 175.9(7) . . . . ?
C23 C24 C25 C26 -0.9(13) . . . . ?
C24 C25 C26 C27 0.9(13) . . . . ?
C25 C26 C27 C28 -1.2(12) . . . . ?
C24 C23 C28 C27 -1.6(11) . . . . ?
C22 C23 C28 C27 -176.4(7) . . . . ?
C26 C27 C28 C23 1.6(12) . . . . ?

_refine_diff_density_max         1.388
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1939927'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H46 Dy2 N8 O10'
_chemical_formula_weight         1123.85

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4103(19)
_cell_length_b                   11.313(2)
_cell_length_c                   11.787(2)
_cell_angle_alpha                85.53(3)
_cell_angle_beta                 68.11(3)
_cell_angle_gamma                67.45(3)
_cell_volume                     1072.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3752
_cell_measurement_theta_min      1.9549
_cell_measurement_theta_max      28.0510

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.523
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12976
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         27.931
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5103
_reflns_number_gt                4637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5103
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.90837(2) -0.13290(2) 0.56404(2) 0.01275(5) Uani 1 1 d . . . . .
O1 O 0.9443(2) 0.01211(19) 0.40994(17) 0.0135(4) Uani 1 1 d . . . . .
O2 O 1.0271(3) 0.3375(2) 0.40191(18) 0.0183(4) Uani 1 1 d . . . . .
O3 O 0.7111(3) 0.0568(2) 0.68387(19) 0.0184(4) Uani 1 1 d . . . . .
O4 O 0.6547(3) -0.1546(2) 0.6480(2) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.8503(3) -0.1696(2) 0.3779(2) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.8473(4) -0.2284(3) 0.1531(2) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.9910(3) 0.0663(2) 0.2084(2) 0.0163(5) Uani 1 1 d . . . . .
N4 N 1.0354(3) 0.1590(2) 0.2459(2) 0.0152(5) Uani 1 1 d . . . . .
C1 C 0.8004(4) -0.2620(3) 0.3641(3) 0.0210(7) Uani 1 1 d . . . . .
H1 H 0.765347 -0.308901 0.432043 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7992(4) -0.2898(3) 0.2526(3) 0.0239(7) Uani 1 1 d . . . . .
H2 H 0.762450 -0.355567 0.246440 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8954(4) -0.1357(3) 0.1674(3) 0.0202(6) Uani 1 1 d . . . . .
H3 H 0.929884 -0.089230 0.098933 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8971(4) -0.1046(3) 0.2785(3) 0.0146(6) Uani 1 1 d . . . . .
C5 C 0.9492(3) -0.0019(3) 0.2992(3) 0.0136(6) Uani 1 1 d . . . . .
C6 C 1.0609(4) 0.2408(3) 0.1656(3) 0.0169(6) Uani 1 1 d . . . . .
H6 H 1.051257 0.231036 0.089753 0.020 Uiso 1 1 calc R U . . .
C7 C 1.1032(4) 0.3464(3) 0.1839(3) 0.0151(6) Uani 1 1 d . . . . .
C8 C 1.0872(4) 0.3888(3) 0.3004(3) 0.0155(6) Uani 1 1 d . . . . .
C9 C 1.1383(4) 0.4898(3) 0.3039(3) 0.0194(6) Uani 1 1 d . . . . .
H9 H 1.128749 0.520663 0.380129 0.023 Uiso 1 1 calc R U . . .
C10 C 1.2025(4) 0.5450(3) 0.1977(3) 0.0210(7) Uani 1 1 d . . . . .
H10 H 1.239891 0.610639 0.202771 0.025 Uiso 1 1 calc R U . . .
C11 C 1.2139(4) 0.5074(3) 0.0837(3) 0.0204(6) Uani 1 1 d . . . . .
C12 C 1.1612(4) 0.4097(3) 0.0789(3) 0.0183(6) Uani 1 1 d . . . . .
H12 H 1.164155 0.384528 0.002779 0.022 Uiso 1 1 calc R U . . .
C13 C 1.2805(5) 0.5708(3) -0.0302(3) 0.0277(8) Uani 1 1 d . . . . .
H13A H 1.398846 0.549655 -0.050459 0.042 Uiso 1 1 calc R U . . .
H13B H 1.220651 0.664098 -0.015632 0.042 Uiso 1 1 calc R U . . .
H13C H 1.265288 0.539935 -0.098596 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5491(4) 0.1844(3) 0.8720(3) 0.0297(8) Uani 1 1 d . . . . .
H14A H 0.645628 0.179384 0.888764 0.045 Uiso 1 1 calc R U . . .
H14B H 0.459364 0.186095 0.949341 0.045 Uiso 1 1 calc R U . . .
H14C H 0.511828 0.262688 0.831201 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5959(4) 0.0689(3) 0.7900(3) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.5157(4) -0.0154(3) 0.8286(3) 0.0218(7) Uani 1 1 d . . . . .
H16 H 0.437689 -0.002316 0.910447 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5425(4) -0.1194(3) 0.7543(3) 0.0212(7) Uani 1 1 d . . . . .
C18 C 0.4347(5) -0.1963(4) 0.8019(3) 0.0321(8) Uani 1 1 d . . . . .
H18A H 0.390386 -0.203628 0.740698 0.048 Uiso 1 1 calc R U . . .
H18B H 0.342765 -0.152962 0.878162 0.048 Uiso 1 1 calc R U . . .
H18C H 0.500814 -0.282151 0.817655 0.048 Uiso 1 1 calc R U . . .
O5 O 1.1879(3) -0.2414(2) 0.41536(19) 0.0185(4) Uani 1 1 d . . . . .
H5 H 1.211303 -0.210728 0.335775 0.022 Uiso 1 1 calc R U . . .
C19 C 1.3221(4) -0.3468(3) 0.4341(3) 0.0252(7) Uani 1 1 d . . . . .
H19A H 1.412639 -0.382745 0.353849 0.030 Uiso 1 1 calc R U . . .
H19B H 1.282484 -0.415337 0.471692 0.030 Uiso 1 1 calc R U . . .
C20 C 1.3882(5) -0.3059(4) 0.5155(4) 0.0375(9) Uani 1 1 d . . . . .
H20A H 1.424804 -0.236515 0.479643 0.056 Uiso 1 1 calc R U . . .
H20B H 1.482175 -0.379003 0.523010 0.056 Uiso 1 1 calc R U . . .
H20C H 1.300734 -0.275464 0.596766 0.056 Uiso 1 1 calc R U . . .


_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 O2 2.202(2) 2_756 ?
Dy1 O4 2.321(2) . ?
Dy1 O3 2.347(2) . ?
Dy1 O1 2.368(2) . ?
Dy1 O1 2.391(2) 2_756 ?
Dy1 O5 2.433(2) . ?
Dy1 N4 2.459(3) 2_756 ?
Dy1 N1 2.548(2) . ?
Dy1 Dy1 3.9526(11) 2_756 ?
O1 C5 1.308(3) . ?
O2 C8 1.314(4) . ?
O3 C15 1.289(4) . ?
O4 C17 1.270(4) . ?
N1 C1 1.342(4) . ?
N1 C4 1.355(4) . ?
N2 C3 1.334(4) . ?
N2 C2 1.335(4) . ?
N3 C5 1.298(4) . ?
N3 N4 1.420(3) . ?
N4 C6 1.294(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.490(4) . ?
C6 C7 1.450(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.414(4) . ?
C7 C8 1.425(4) . ?
C8 C9 1.408(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C13 1.510(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.508(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(4) . ?
C16 C17 1.409(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.509(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O5 C19 1.442(4) . ?
O5 H5 0.9500 . ?
C19 C20 1.502(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O2 Dy1 O4 75.74(9) 2_756 . ?
O2 Dy1 O3 133.02(8) 2_756 . ?
O4 Dy1 O3 71.71(8) . . ?
O2 Dy1 O1 144.05(7) 2_756 . ?
O4 Dy1 O1 118.68(8) . . ?
O3 Dy1 O1 82.25(7) . . ?
O2 Dy1 O1 122.74(8) 2_756 2_756 ?
O4 Dy1 O1 142.18(8) . 2_756 ?
O3 Dy1 O1 72.59(7) . 2_756 ?
O1 Dy1 O1 67.70(8) . 2_756 ?
O2 Dy1 O5 74.98(8) 2_756 . ?
O4 Dy1 O5 140.66(8) . . ?
O3 Dy1 O5 146.92(7) . . ?
O1 Dy1 O5 74.88(8) . . ?
O1 Dy1 O5 76.72(7) 2_756 . ?
O2 Dy1 N4 73.51(8) 2_756 2_756 ?
O4 Dy1 N4 96.21(8) . 2_756 ?
O3 Dy1 N4 77.33(8) . 2_756 ?
O1 Dy1 N4 131.09(7) . 2_756 ?
O1 Dy1 N4 63.89(8) 2_756 2_756 ?
O5 Dy1 N4 100.04(8) . 2_756 ?
O2 Dy1 N1 90.60(8) 2_756 . ?
O4 Dy1 N1 76.04(8) . . ?
O3 Dy1 N1 112.73(8) . . ?
O1 Dy1 N1 64.54(7) . . ?
O1 Dy1 N1 130.33(7) 2_756 . ?
O5 Dy1 N1 78.57(8) . . ?
N4 Dy1 N1 163.73(8) 2_756 . ?
O2 Dy1 Dy1 144.31(6) 2_756 2_756 ?
O4 Dy1 Dy1 139.95(6) . 2_756 ?
O3 Dy1 Dy1 74.83(6) . 2_756 ?
O1 Dy1 Dy1 34.04(5) . 2_756 ?
O1 Dy1 Dy1 33.67(5) 2_756 2_756 ?
O5 Dy1 Dy1 72.82(6) . 2_756 ?
N4 Dy1 Dy1 97.33(6) 2_756 2_756 ?
N1 Dy1 Dy1 97.70(6) . 2_756 ?
C5 O1 Dy1 125.39(17) . . ?
C5 O1 Dy1 117.09(17) . 2_756 ?
Dy1 O1 Dy1 112.30(8) . 2_756 ?
C8 O2 Dy1 128.44(19) . 2_756 ?
C15 O3 Dy1 128.23(19) . . ?
C17 O4 Dy1 130.1(2) . . ?
C1 N1 C4 117.1(3) . . ?
C1 N1 Dy1 124.6(2) . . ?
C4 N1 Dy1 117.47(19) . . ?
C3 N2 C2 116.1(3) . . ?
C5 N3 N4 109.6(2) . . ?
C6 N4 N3 113.9(2) . . ?
C6 N4 Dy1 126.9(2) . 2_756 ?
N3 N4 Dy1 118.70(17) . 2_756 ?
N1 C1 C2 120.9(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
N2 C2 C1 122.9(3) . . ?
N2 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
N2 C3 C4 122.5(3) . . ?
N2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N1 C4 C3 120.5(3) . . ?
N1 C4 C5 115.0(2) . . ?
C3 C4 C5 124.6(3) . . ?
N3 C5 O1 126.4(3) . . ?
N3 C5 C4 117.9(3) . . ?
O1 C5 C4 115.7(2) . . ?
N4 C6 C7 124.2(3) . . ?
N4 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 C6 116.7(3) . . ?
C8 C7 C6 123.6(3) . . ?
O2 C8 C9 120.1(3) . . ?
O2 C8 C7 122.5(3) . . ?
C9 C8 C7 117.4(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 122.2(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 117.5(3) . . ?
C12 C11 C13 121.1(3) . . ?
C10 C11 C13 121.4(3) . . ?
C11 C12 C7 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 123.7(3) . . ?
O3 C15 C14 115.7(3) . . ?
C16 C15 C14 120.6(3) . . ?
C15 C16 C17 124.2(3) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
O4 C17 C16 123.8(3) . . ?
O4 C17 C18 116.8(3) . . ?
C16 C17 C18 119.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O5 Dy1 127.47(19) . . ?
C19 O5 H5 116.3 . . ?
Dy1 O5 H5 116.3 . . ?
O5 C19 C20 111.9(3) . . ?
O5 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
O5 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C5 N3 N4 C6 -172.6(3) . . . . ?
C5 N3 N4 Dy1 15.3(3) . . . 2_756 ?
C4 N1 C1 C2 0.8(5) . . . . ?
Dy1 N1 C1 C2 -168.7(2) . . . . ?
C3 N2 C2 C1 -0.9(5) . . . . ?
N1 C1 C2 N2 0.3(5) . . . . ?
C2 N2 C3 C4 0.5(5) . . . . ?
C1 N1 C4 C3 -1.2(4) . . . . ?
Dy1 N1 C4 C3 169.0(2) . . . . ?
C1 N1 C4 C5 179.2(3) . . . . ?
Dy1 N1 C4 C5 -10.6(3) . . . . ?
N2 C3 C4 N1 0.6(5) . . . . ?
N2 C3 C4 C5 -179.8(3) . . . . ?
N4 N3 C5 O1 1.3(4) . . . . ?
N4 N3 C5 C4 179.7(2) . . . . ?
Dy1 O1 C5 N3 -169.9(2) . . . . ?
Dy1 O1 C5 N3 -17.5(4) 2_756 . . . ?
Dy1 O1 C5 C4 11.7(3) . . . . ?
Dy1 O1 C5 C4 164.09(18) 2_756 . . . ?
N1 C4 C5 N3 -178.1(3) . . . . ?
C3 C4 C5 N3 2.3(5) . . . . ?
N1 C4 C5 O1 0.4(4) . . . . ?
C3 C4 C5 O1 -179.2(3) . . . . ?
N3 N4 C6 C7 178.3(3) . . . . ?
Dy1 N4 C6 C7 -10.4(4) 2_756 . . . ?
N4 C6 C7 C12 166.9(3) . . . . ?
N4 C6 C7 C8 -13.9(5) . . . . ?
Dy1 O2 C8 C9 -132.6(2) 2_756 . . . ?
Dy1 O2 C8 C7 47.6(4) 2_756 . . . ?
C12 C7 C8 O2 176.9(3) . . . . ?
C6 C7 C8 O2 -2.3(5) . . . . ?
C12 C7 C8 C9 -2.9(4) . . . . ?
C6 C7 C8 C9 177.9(3) . . . . ?
O2 C8 C9 C10 179.8(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C9 C10 C11 C13 178.6(3) . . . . ?
C10 C11 C12 C7 -2.2(5) . . . . ?
C13 C11 C12 C7 178.0(3) . . . . ?
C8 C7 C12 C11 4.3(5) . . . . ?
C6 C7 C12 C11 -176.4(3) . . . . ?
Dy1 O3 C15 C16 -31.9(4) . . . . ?
Dy1 O3 C15 C14 149.1(2) . . . . ?
O3 C15 C16 C17 -4.3(5) . . . . ?
C14 C15 C16 C17 174.6(3) . . . . ?
Dy1 O4 C17 C16 27.1(5) . . . . ?
Dy1 O4 C17 C18 -152.2(2) . . . . ?
C15 C16 C17 O4 7.3(5) . . . . ?
C15 C16 C17 C18 -173.5(3) . . . . ?
Dy1 O5 C19 C20 -70.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19B O2 0.99 2.55 3.094(4) 114.8 2_756 yes
O5 H5 O3 0.95 2.10 2.636(3) 114.2 2_756 yes
C6 H6 N2 0.95 2.66 3.528(4) 152.6 2_755 yes

_refine_diff_density_max         1.143
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_r20181002b1
_database_code_depnum_ccdc_archive 'CCDC 1939923'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H50 Ho2 N8 O10'
_chemical_formula_sum            'C58 H50 Ho2 N8 O10'
_chemical_formula_weight         1348.92
_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'
Ho Ho -0.2175 4.6783 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.114(4)
_cell_length_b                   9.879(2)
_cell_length_c                   24.526(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5357.9(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      1.8990
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3693
_reflns_number_total             4721
_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       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+4.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 O5(H5), C2(H2), C3(H3), C5(H5A), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ho1 Ho 0.97981(2) 0.63050(2) 0.94148(2) 0.01882(8) Uani 1 1 d . . . . .
O1 O 1.00451(15) 0.8128(3) 0.89451(13) 0.0267(8) Uani 1 1 d . . . . .
O2 O 0.99467(14) 0.5948(3) 1.03665(13) 0.0195(7) Uani 1 1 d . . . . .
O3 O 0.90645(15) 0.6431(3) 0.87420(13) 0.0289(8) Uani 1 1 d . . . . .
O4 O 0.88750(14) 0.5585(3) 0.97810(13) 0.0239(8) Uani 1 1 d . . . . .
O5 O 1.08508(15) 0.6547(3) 0.95581(13) 0.0285(8) Uani 1 1 d . . . . .
H5 H 1.100072 0.596305 0.983469 0.034 Uiso 1 1 calc R . . . .
N1 N 0.95256(17) 0.8198(4) 0.99868(15) 0.0207(9) Uani 1 1 d . . . . .
N2 N 0.94344(18) 0.7957(4) 1.05515(15) 0.0198(8) Uani 1 1 d . . . . .
N3 N 0.97135(17) 0.5041(4) 1.13589(16) 0.0237(9) Uani 1 1 d . . . . .
N4 N 0.9106(2) 0.6618(4) 1.21357(18) 0.0363(11) Uani 1 1 d . . . . .
C1 C 0.9741(2) 0.9255(4) 0.8865(2) 0.0230(11) Uani 1 1 d . . . . .
C2 C 0.9746(2) 0.9889(5) 0.8346(2) 0.0297(12) Uani 1 1 d . . . . .
H2 H 0.997712 0.950075 0.805912 0.036 Uiso 1 1 calc R . . . .
C3 C 0.9420(2) 1.1070(5) 0.8249(2) 0.0298(12) Uani 1 1 d . . . . .
H3 H 0.942664 1.145682 0.789431 0.036 Uiso 1 1 calc R . . . .
C4 C 0.9082(2) 1.1702(5) 0.8659(2) 0.0288(12) Uani 1 1 d . . . . .
C5 C 0.9095(2) 1.1104(5) 0.9170(2) 0.0264(11) Uani 1 1 d . . . . .
H5A H 0.888079 1.153236 0.945774 0.032 Uiso 1 1 calc R . . . .
C6 C 0.9404(2) 0.9907(5) 0.92845(19) 0.0243(11) Uani 1 1 d . . . . .
C7 C 0.9371(2) 0.9406(4) 0.9836(2) 0.0231(11) Uani 1 1 d . . . . .
H7 H 0.922381 1.000527 1.010801 0.028 Uiso 1 1 calc R . . . .
C8 C 0.8748(3) 1.2999(5) 0.8552(2) 0.0383(14) Uani 1 1 d . . . . .
H8A H 0.848381 1.320315 0.886166 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.850353 1.290296 0.822070 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.903922 1.373700 0.850286 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.9658(2) 0.6790(5) 1.06872(18) 0.0188(10) Uani 1 1 d . U . . .
C10 C 0.9546(2) 0.6316(4) 1.12517(19) 0.0193(10) Uani 1 1 d . . . . .
C11 C 0.9261(2) 0.7099(5) 1.16453(19) 0.0267(12) Uani 1 1 d . U . . .
H11 H 0.917144 0.801757 1.156286 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9259(3) 0.5330(5) 1.2233(2) 0.0381(14) Uani 1 1 d . . . . .
H12 H 0.915507 0.493622 1.257359 0.046 Uiso 1 1 calc R . . . .
C13 C 0.9566(3) 0.4548(5) 1.1847(2) 0.0345(13) Uani 1 1 d . . . . .
H13 H 0.967186 0.364175 1.193493 0.041 Uiso 1 1 calc R . . . .
C14 C 0.8546(3) 0.7597(6) 0.7810(2) 0.0437(16) Uani 1 1 d . . . . .
H14 H 0.891894 0.798326 0.792369 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8324(3) 0.7873(6) 0.7290(2) 0.0525(18) Uani 1 1 d . . . . .
H15 H 0.854077 0.844919 0.704941 0.063 Uiso 1 1 calc R . . . .
C16 C 0.7787(3) 0.7302(7) 0.7130(3) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.763482 0.748658 0.677563 0.071 Uiso 1 1 calc R . . . .
C17 C 0.7464(3) 0.6464(7) 0.7474(2) 0.0593(19) Uani 1 1 d . . . . .
H17 H 0.709327 0.607584 0.735784 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7686(3) 0.6197(6) 0.7989(2) 0.0474(16) Uani 1 1 d . . . . .
H18 H 0.746559 0.561981 0.822746 0.057 Uiso 1 1 calc R . . . .
C19 C 0.8228(2) 0.6763(5) 0.8163(2) 0.0321(13) Uani 1 1 d . . . . .
C20 C 0.8496(2) 0.6444(5) 0.8714(2) 0.0281(12) Uani 1 1 d . . . . .
C21 C 0.8107(2) 0.6162(5) 0.9154(2) 0.0282(12) Uani 1 1 d . . . . .
H21 H 0.768416 0.628228 0.910463 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8314(2) 0.5717(4) 0.9656(2) 0.0247(11) Uani 1 1 d . . . . .
C23 C 0.7876(2) 0.5319(5) 1.0092(2) 0.0250(11) Uani 1 1 d . . . . .
C24 C 0.7363(2) 0.4541(5) 0.9972(3) 0.0380(14) Uani 1 1 d . . . . .
H24 H 0.726865 0.431483 0.960486 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6994(3) 0.4107(6) 1.0393(3) 0.0513(18) Uani 1 1 d . . . . .
H25 H 0.665241 0.355882 1.031412 0.062 Uiso 1 1 calc R . . . .
C26 C 0.7116(3) 0.4455(6) 1.0918(3) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.685227 0.416941 1.120086 0.067 Uiso 1 1 calc R . . . .
C27 C 0.7625(3) 0.5229(5) 1.1044(3) 0.0439(16) Uani 1 1 d . . . . .
H27 H 0.770887 0.546574 1.141176 0.053 Uiso 1 1 calc R . . . .
C28 C 0.8006(2) 0.5647(5) 1.0631(2) 0.0308(12) Uani 1 1 d . . . . .
H28 H 0.835701 0.616033 1.071474 0.037 Uiso 1 1 calc R . . . .
C29 C 1.1316(2) 0.7382(5) 0.9319(2) 0.0340(13) Uani 1 1 d . . . . .
H29A H 1.151509 0.688459 0.902395 0.051 Uiso 1 1 calc GR . . . .
H29B H 1.161476 0.761872 0.959863 0.051 Uiso 1 1 calc GR . . . .
H29C H 1.113394 0.821082 0.917326 0.051 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
Ho1 Ho1 3.9603(7) 5_767 ?
Ho1 O1 2.207(3) . ?
Ho1 O2 2.358(3) 5_767 ?
Ho1 O2 2.383(3) . ?
Ho1 O3 2.318(3) . ?
Ho1 O4 2.341(3) . ?
Ho1 O5 2.366(3) . ?
Ho1 N1 2.414(4) . ?
Ho1 N3 2.557(4) 5_767 ?
O1 C1 1.314(5) . ?
O2 C9 1.311(5) . ?
O3 C20 1.260(6) . ?
O4 C22 1.283(6) . ?
O5 H5 0.9500 . ?
O5 C29 1.443(6) . ?
N1 N2 1.420(5) . ?
N1 C7 1.295(6) . ?
N2 C9 1.297(6) . ?
N3 C10 1.339(6) . ?
N3 C13 1.333(6) . ?
N4 C11 1.338(6) . ?
N4 C12 1.337(6) . ?
C1 C2 1.419(7) . ?
C1 C6 1.424(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(7) . ?
C4 C5 1.386(7) . ?
C4 C8 1.501(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.395(6) . ?
C6 C7 1.441(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.483(6) . ?
C10 C11 1.388(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.398(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.395(7) . ?
C14 C19 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(8) . ?
C19 C20 1.508(7) . ?
C20 C21 1.408(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 C23 1.496(7) . ?
C23 C24 1.402(7) . ?
C23 C28 1.391(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 Ho1 Ho1 148.65(9) . 5_767 ?
O1 Ho1 O2 126.73(11) . . ?
O1 Ho1 O2 146.10(11) . 5_767 ?
O1 Ho1 O3 75.98(12) . . ?
O1 Ho1 O4 131.62(11) . . ?
O1 Ho1 O5 75.63(12) . . ?
O1 Ho1 N1 74.49(13) . . ?
O1 Ho1 N3 86.14(12) . 5_767 ?
O2 Ho1 Ho1 33.14(7) . 5_767 ?
O2 Ho1 Ho1 33.55(8) 5_767 5_767 ?
O2 Ho1 O2 66.70(12) 5_767 . ?
O2 Ho1 O5 79.98(11) 5_767 . ?
O2 Ho1 N1 131.21(12) 5_767 . ?
O2 Ho1 N1 65.18(11) . . ?
O2 Ho1 N3 126.27(11) . 5_767 ?
O2 Ho1 N3 64.96(11) 5_767 5_767 ?
O3 Ho1 Ho1 135.14(8) . 5_767 ?
O3 Ho1 O2 112.34(11) . 5_767 ?
O3 Ho1 O2 143.30(11) . . ?
O3 Ho1 O4 71.27(11) . . ?
O3 Ho1 O5 142.10(11) . . ?
O3 Ho1 N1 101.39(12) . . ?
O3 Ho1 N3 78.18(12) . 5_767 ?
O4 Ho1 Ho1 73.78(8) . 5_767 ?
O4 Ho1 O2 80.47(11) . 5_767 ?
O4 Ho1 O2 72.51(11) . . ?
O4 Ho1 O5 146.26(11) . . ?
O4 Ho1 N1 78.17(12) . . ?
O4 Ho1 N3 119.67(12) . 5_767 ?
O5 Ho1 Ho1 74.71(8) . 5_767 ?
O5 Ho1 O2 74.57(11) . . ?
O5 Ho1 N1 94.65(12) . . ?
O5 Ho1 N3 75.35(12) . 5_767 ?
N1 Ho1 Ho1 98.02(9) . 5_767 ?
N1 Ho1 N3 160.00(12) . 5_767 ?
N3 Ho1 Ho1 95.97(9) 5_767 5_767 ?
C1 O1 Ho1 130.0(3) . . ?
Ho1 O2 Ho1 113.30(12) 5_767 . ?
C9 O2 Ho1 125.4(3) . 5_767 ?
C9 O2 Ho1 115.2(3) . . ?
C20 O3 Ho1 137.6(3) . . ?
C22 O4 Ho1 136.1(3) . . ?
Ho1 O5 H5 112.8 . . ?
C29 O5 Ho1 134.3(3) . . ?
C29 O5 H5 112.8 . . ?
N2 N1 Ho1 118.2(2) . . ?
C7 N1 Ho1 127.8(3) . . ?
C7 N1 N2 113.4(4) . . ?
C9 N2 N1 110.2(4) . . ?
C10 N3 Ho1 117.4(3) . 5_767 ?
C13 N3 Ho1 125.4(3) . 5_767 ?
C13 N3 C10 116.9(4) . . ?
C12 N4 C11 115.7(4) . . ?
O1 C1 C2 120.2(4) . . ?
O1 C1 C6 122.9(4) . . ?
C2 C1 C6 116.9(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C8 121.2(5) . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C8 122.1(5) . . ?
C4 C5 H5A 118.2 . . ?
C4 C5 C6 123.7(5) . . ?
C6 C5 H5A 118.2 . . ?
C1 C6 C7 123.3(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 117.1(4) . . ?
N1 C7 C6 124.8(4) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C10 116.2(4) . . ?
N2 C9 O2 126.6(4) . . ?
N2 C9 C10 117.1(4) . . ?
N3 C10 C9 115.7(4) . . ?
N3 C10 C11 120.9(4) . . ?
C11 C10 C9 123.3(4) . . ?
N4 C11 C10 122.9(4) . . ?
N4 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N4 C12 H12 119.1 . . ?
N4 C12 C13 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
N3 C13 C12 121.6(5) . . ?
N3 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 H14 119.7 . . ?
C19 C14 H14 119.7 . . ?
C19 C14 C15 120.5(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.1(5) . . ?
C14 C19 C20 118.9(5) . . ?
C18 C19 C20 122.0(5) . . ?
O3 C20 C19 116.3(5) . . ?
O3 C20 C21 124.5(5) . . ?
C21 C20 C19 119.2(5) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.8(5) . . ?
C22 C21 H21 118.6 . . ?
O4 C22 C21 124.3(5) . . ?
O4 C22 C23 115.4(4) . . ?
C21 C22 C23 120.2(4) . . ?
C24 C23 C22 121.2(5) . . ?
C28 C23 C22 118.9(4) . . ?
C28 C23 C24 119.7(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O4 0.95 1.82 2.726(4) 159.0 5_767 yes
C29 H29C O1 0.98 2.47 3.047(6) 117.1 . yes

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
Ho1 O1 C1 C2 -140.0(4) . . . . ?
Ho1 O1 C1 C6 41.1(6) . . . . ?
Ho1 O2 C9 N2 -18.4(6) . . . . ?
Ho1 O2 C9 N2 -169.1(3) 5_767 . . . ?
Ho1 O2 C9 C10 6.8(5) 5_767 . . . ?
Ho1 O2 C9 C10 157.5(3) . . . . ?
Ho1 O3 C20 C19 170.7(3) . . . . ?
Ho1 O3 C20 C21 -10.4(8) . . . . ?
Ho1 O4 C22 C21 14.7(7) . . . . ?
Ho1 O4 C22 C23 -166.8(3) . . . . ?
Ho1 N1 N2 C9 15.5(5) . . . . ?
Ho1 N1 C7 C6 -8.3(7) . . . . ?
Ho1 N3 C10 C9 0.7(5) 5_767 . . . ?
Ho1 N3 C10 C11 178.0(3) 5_767 . . . ?
Ho1 N3 C13 C12 -175.1(4) 5_767 . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
O1 C1 C6 C5 179.7(4) . . . . ?
O1 C1 C6 C7 0.8(8) . . . . ?
O2 C9 C10 N3 -4.6(6) . . . . ?
O2 C9 C10 C11 178.2(4) . . . . ?
O3 C20 C21 C22 -6.1(8) . . . . ?
O4 C22 C23 C24 -135.8(5) . . . . ?
O4 C22 C23 C28 39.6(6) . . . . ?
N1 N2 C9 O2 2.0(6) . . . . ?
N1 N2 C9 C10 -173.8(4) . . . . ?
N2 N1 C7 C6 -178.6(4) . . . . ?
N2 C9 C10 N3 171.7(4) . . . . ?
N2 C9 C10 C11 -5.5(7) . . . . ?
N3 C10 C11 N4 -4.0(8) . . . . ?
N4 C12 C13 N3 -1.1(9) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C1 C6 C7 N1 -15.3(8) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C2 C1 C6 C7 -178.2(5) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C2 C3 C4 C8 178.0(5) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
C5 C6 C7 N1 165.7(5) . . . . ?
C6 C1 C2 C3 -2.1(7) . . . . ?
C7 N1 N2 C9 -173.1(4) . . . . ?
C8 C4 C5 C6 -179.4(5) . . . . ?
C9 C10 C11 N4 173.1(5) . . . . ?
C10 N3 C13 C12 -1.0(8) . . . . ?
C11 N4 C12 C13 0.7(8) . . . . ?
C12 N4 C11 C10 1.8(8) . . . . ?
C13 N3 C10 C9 -173.9(4) . . . . ?
C13 N3 C10 C11 3.4(7) . . . . ?
C14 C15 C16 C17 0.1(10) . . . . ?
C14 C19 C20 O3 -29.8(7) . . . . ?
C14 C19 C20 C21 151.3(5) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
C15 C14 C19 C20 177.6(5) . . . . ?
C15 C16 C17 C18 0.0(10) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C14 -0.4(9) . . . . ?
C17 C18 C19 C20 -177.3(5) . . . . ?
C18 C19 C20 O3 147.2(5) . . . . ?
C18 C19 C20 C21 -31.7(7) . . . . ?
C19 C14 C15 C16 -0.4(9) . . . . ?
C19 C20 C21 C22 172.8(4) . . . . ?
C20 C21 C22 O4 3.8(8) . . . . ?
C20 C21 C22 C23 -174.6(4) . . . . ?
C21 C22 C23 C24 42.7(7) . . . . ?
C21 C22 C23 C28 -141.9(5) . . . . ?
C22 C23 C24 C25 175.0(5) . . . . ?
C22 C23 C28 C27 -176.6(4) . . . . ?
C23 C24 C25 C26 1.8(8) . . . . ?
C24 C23 C28 C27 -1.1(7) . . . . ?
C24 C25 C26 C27 -1.7(9) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C26 C27 C28 C23 1.1(8) . . . . ?
C28 C23 C24 C25 -0.3(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_r20181001c1
_database_code_depnum_ccdc_archive 'CCDC 1939925'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H50 N8 O10 Yb2'
_chemical_formula_sum            'C58 H50 N8 O10 Yb2'
_chemical_formula_weight         1365.14
_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'
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'
Yb Yb -0.3850 5.5486 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.018(4)
_cell_length_b                   9.815(2)
_cell_length_c                   24.552(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5306.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10882
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9103
_cell_measurement_theta_min      1.8498
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         1.659
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5544
_reflns_number_total             6301
_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       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.00070(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.300
_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)+(0.0215P)²+45.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 O5(H5), C2(H2), C3(H3), C5(H5A), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Yb1 Yb 0.97994(2) 0.63022(3) 0.94209(2) 0.02074(15) Uani 1 1 d . . . . .
O1 O 1.0042(3) 0.8086(6) 0.8942(2) 0.0253(14) Uani 1 1 d . . . . .
O2 O 0.9956(3) 0.5926(6) 1.0359(2) 0.0210(12) Uani 1 1 d . . . . .
O3 O 0.9079(3) 0.6414(6) 0.8752(3) 0.0284(14) Uani 1 1 d . . . . .
O4 O 0.8884(2) 0.5585(6) 0.9783(2) 0.0216(12) Uani 1 1 d . . . . .
O5 O 1.0837(3) 0.6554(6) 0.9563(2) 0.0265(14) Uani 1 1 d . . . . .
H5 H 1.098665 0.598264 0.984538 0.032 Uiso 1 1 calc R . . . .
N1 N 0.9531(3) 0.8179(7) 0.9979(3) 0.0226(15) Uani 1 1 d . . . . .
N2 N 0.9439(3) 0.7940(6) 1.0543(3) 0.0207(14) Uani 1 1 d . . . . .
N3 N 0.9719(3) 0.5023(7) 1.1345(3) 0.0237(16) Uani 1 1 d . . . . .
N4 N 0.9115(4) 0.6595(8) 1.2125(4) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.9736(4) 0.9232(8) 0.8866(4) 0.0244(19) Uani 1 1 d . . . . .
C2 C 0.9760(4) 0.9851(9) 0.8347(4) 0.031(2) Uani 1 1 d . U . . .
H2 H 1.000179 0.945679 0.806792 0.037 Uiso 1 1 calc R . . . .
C3 C 0.9432(5) 1.1039(9) 0.8242(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.944154 1.141768 0.788653 0.040 Uiso 1 1 calc R . . . .
C4 C 0.9089(4) 1.1687(9) 0.8646(4) 0.0262(19) Uani 1 1 d . . . . .
C5 C 0.9089(4) 1.1099(9) 0.9162(4) 0.0251(19) Uani 1 1 d . . . . .
H5A H 0.887297 1.153951 0.944747 0.030 Uiso 1 1 calc R . . . .
C6 C 0.9392(4) 0.9892(8) 0.9275(4) 0.0239(18) Uani 1 1 d . . . . .
C7 C 0.9366(4) 0.9397(8) 0.9826(4) 0.0245(19) Uani 1 1 d . . . . .
H7 H 0.921855 1.000032 1.009817 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8747(5) 1.2970(9) 0.8533(4) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.852436 1.324757 0.886009 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.845862 1.281335 0.823459 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.903190 1.369054 0.842844 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.9669(3) 0.6779(8) 1.0682(4) 0.0207(17) Uani 1 1 d . U . . .
C10 C 0.9555(4) 0.6309(9) 1.1240(3) 0.0215(17) Uani 1 1 d . . . . .
C11 C 0.9269(4) 0.7080(9) 1.1640(4) 0.027(2) Uani 1 1 d . U . . .
H11 H 0.917814 0.800543 1.156189 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9276(5) 0.5305(10) 1.2213(4) 0.038(2) Uani 1 1 d . U . . .
H12 H 0.917524 0.490117 1.255241 0.045 Uiso 1 1 calc R . . . .
C13 C 0.9583(5) 0.4529(10) 1.1834(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.969889 0.362403 1.192456 0.041 Uiso 1 1 calc R . . . .
C14 C 0.8549(5) 0.7591(11) 0.7816(4) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.892095 0.798511 0.793325 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8340(7) 0.7866(13) 0.7297(5) 0.059(4) Uani 1 1 d . . . . .
H15 H 0.856519 0.843025 0.705563 0.071 Uiso 1 1 calc R . . . .
C16 C 0.7792(6) 0.7294(12) 0.7139(5) 0.059(4) Uani 1 1 d . . . . .
H16 H 0.763278 0.750545 0.678929 0.071 Uiso 1 1 calc R . . . .
C17 C 0.7475(6) 0.6435(14) 0.7472(5) 0.062(4) Uani 1 1 d . . . . .
H17 H 0.711304 0.601062 0.734793 0.075 Uiso 1 1 calc R . . . .
C18 C 0.7693(5) 0.6189(13) 0.7999(5) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.746834 0.562851 0.824149 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8235(5) 0.6765(9) 0.8164(4) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.8502(4) 0.6430(9) 0.8723(4) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.8112(4) 0.6161(9) 0.9161(4) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.768852 0.628749 0.910953 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8318(4) 0.5715(8) 0.9670(4) 0.0231(18) Uani 1 1 d . . . . .
C23 C 0.7884(4) 0.5329(9) 1.0104(4) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.7371(4) 0.4550(9) 0.9986(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.727709 0.431721 0.961999 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6995(5) 0.4113(11) 1.0412(6) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.664857 0.356670 1.033662 0.062 Uiso 1 1 calc R . . . .
C26 C 0.7126(5) 0.4474(11) 1.0935(6) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.686346 0.418983 1.121975 0.059 Uiso 1 1 calc R . . . .
C27 C 0.7638(5) 0.5250(10) 1.1061(5) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.772701 0.549115 1.142664 0.054 Uiso 1 1 calc R . . . .
C28 C 0.8017(4) 0.5664(9) 1.0634(4) 0.031(2) Uani 1 1 d . . . . .
H28 H 0.836997 0.618401 1.071174 0.038 Uiso 1 1 calc R . . . .
C29 C 1.1303(4) 0.7384(10) 0.9319(4) 0.035(2) Uani 1 1 d . . . . .
H29A H 1.146935 0.691380 0.900033 0.052 Uiso 1 1 calc GR . . . .
H29B H 1.162734 0.754333 0.958467 0.052 Uiso 1 1 calc GR . . . .
H29C H 1.112822 0.825786 0.920662 0.052 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
Yb1 Yb1 3.9244(9) 5_767 ?
Yb1 O1 2.175(5) . ?
Yb1 O2 2.316(6) 5_767 ?
Yb1 O2 2.358(6) . ?
Yb1 O3 2.286(6) . ?
Yb1 O4 2.313(5) . ?
Yb1 O5 2.323(6) . ?
Yb1 N1 2.370(7) . ?
Yb1 N3 2.521(7) 5_767 ?
Yb1 C1 3.185(8) . ?
Yb1 C9 3.146(9) . ?
O1 C1 1.324(10) . ?
O2 C9 1.316(10) . ?
O3 C20 1.272(11) . ?
O4 C22 1.284(10) . ?
O5 H5 0.9500 . ?
O5 C29 1.441(10) . ?
N1 N2 1.419(9) . ?
N1 C7 1.305(11) . ?
N2 C9 1.293(10) . ?
N3 C10 1.338(10) . ?
N3 C13 1.329(11) . ?
N4 C11 1.326(12) . ?
N4 C12 1.332(12) . ?
C1 C2 1.412(12) . ?
C1 C6 1.414(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(13) . ?
C4 C5 1.393(12) . ?
C4 C8 1.494(12) . ?
C5 H5A 0.9500 . ?
C5 C6 1.389(11) . ?
C6 C7 1.438(12) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.466(11) . ?
C10 C11 1.392(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.381(15) . ?
C14 C19 1.367(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(15) . ?
C19 C20 1.527(13) . ?
C20 C21 1.401(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(13) . ?
C22 C23 1.480(12) . ?
C23 C24 1.396(12) . ?
C23 C28 1.372(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(13) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 Yb1 Yb1 149.38(17) . 5_767 ?
O1 Yb1 O2 128.2(2) . . ?
O1 Yb1 O2 146.0(2) . 5_767 ?
O1 Yb1 O3 75.1(2) . . ?
O1 Yb1 O4 131.8(2) . . ?
O1 Yb1 O5 75.8(2) . . ?
O1 Yb1 N1 75.4(2) . . ?
O1 Yb1 N3 84.8(2) . 5_767 ?
O1 Yb1 C1 18.7(2) . . ?
O1 Yb1 C9 115.8(2) . . ?
O2 Yb1 Yb1 32.57(13) . 5_767 ?
O2 Yb1 Yb1 33.24(14) 5_767 5_767 ?
O2 Yb1 O2 65.8(2) 5_767 . ?
O2 Yb1 O5 80.6(2) 5_767 . ?
O2 Yb1 N1 131.1(2) 5_767 . ?
O2 Yb1 N1 66.0(2) . . ?
O2 Yb1 N3 125.9(2) . 5_767 ?
O2 Yb1 N3 65.7(2) 5_767 5_767 ?
O2 Yb1 C1 124.4(2) . . ?
O2 Yb1 C1 164.2(2) 5_767 . ?
O2 Yb1 C9 86.1(2) 5_767 . ?
O2 Yb1 C9 22.3(2) . . ?
O3 Yb1 Yb1 135.08(16) . 5_767 ?
O3 Yb1 O2 112.0(2) . 5_767 ?
O3 Yb1 O2 144.2(2) . . ?
O3 Yb1 O4 71.7(2) . . ?
O3 Yb1 O5 141.7(2) . . ?
O3 Yb1 N1 101.8(2) . . ?
O3 Yb1 N3 77.3(2) . 5_767 ?
O3 Yb1 C1 67.6(2) . . ?
O3 Yb1 C9 129.6(2) . . ?
O4 Yb1 Yb1 73.70(14) . 5_767 ?
O4 Yb1 O2 80.0(2) . 5_767 ?
O4 Yb1 O2 72.8(2) . . ?
O4 Yb1 O5 146.2(2) . . ?
O4 Yb1 N1 78.3(2) . . ?
O4 Yb1 N3 119.8(2) . 5_767 ?
O4 Yb1 C1 113.6(2) . . ?
O4 Yb1 C9 65.6(2) . . ?
O5 Yb1 Yb1 74.86(14) . 5_767 ?
O5 Yb1 O2 74.1(2) . . ?
O5 Yb1 N1 94.3(2) . . ?
O5 Yb1 N3 75.7(2) . 5_767 ?
O5 Yb1 C1 90.7(2) . . ?
O5 Yb1 C9 85.7(2) . . ?
N1 Yb1 Yb1 98.26(17) . 5_767 ?
N1 Yb1 N3 159.5(2) . 5_767 ?
N1 Yb1 C1 62.3(2) . . ?
N1 Yb1 C9 45.0(2) . . ?
N3 Yb1 Yb1 96.31(16) 5_767 5_767 ?
N3 Yb1 C1 99.5(2) 5_767 . ?
N3 Yb1 C9 148.2(2) 5_767 . ?
C1 Yb1 Yb1 155.21(15) . 5_767 ?
C9 Yb1 Yb1 53.42(15) . 5_767 ?
C9 Yb1 C1 106.4(2) . . ?
C1 O1 Yb1 129.5(5) . . ?
Yb1 O2 Yb1 114.2(2) 5_767 . ?
C9 O2 Yb1 114.8(5) . . ?
C9 O2 Yb1 124.9(5) . 5_767 ?
C20 O3 Yb1 137.2(6) . . ?
C22 O4 Yb1 137.1(6) . . ?
Yb1 O5 H5 112.9 . . ?
C29 O5 Yb1 134.2(5) . . ?
C29 O5 H5 112.9 . . ?
N2 N1 Yb1 118.1(5) . . ?
C7 N1 Yb1 128.0(6) . . ?
C7 N1 N2 113.1(7) . . ?
C9 N2 N1 110.4(7) . . ?
C10 N3 Yb1 117.1(5) . 5_767 ?
C13 N3 Yb1 125.5(6) . 5_767 ?
C13 N3 C10 117.3(8) . . ?
C11 N4 C12 114.6(8) . . ?
O1 C1 Yb1 31.8(4) . . ?
O1 C1 C2 118.3(8) . . ?
O1 C1 C6 124.1(8) . . ?
C2 C1 Yb1 140.6(6) . . ?
C2 C1 C6 117.6(8) . . ?
C6 C1 Yb1 97.6(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(9) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(9) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C8 121.6(9) . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 C8 121.2(8) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 C4 122.3(8) . . ?
C6 C5 H5A 118.8 . . ?
C1 C6 C7 122.3(8) . . ?
C5 C6 C1 120.4(8) . . ?
C5 C6 C7 117.2(8) . . ?
N1 C7 C6 124.6(8) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 Yb1 42.9(4) . . ?
O2 C9 C10 116.4(7) . . ?
N2 C9 Yb1 84.6(5) . . ?
N2 C9 O2 126.1(8) . . ?
N2 C9 C10 117.3(7) . . ?
C10 C9 Yb1 152.6(6) . . ?
N3 C10 C9 115.6(7) . . ?
N3 C10 C11 119.8(8) . . ?
C11 C10 C9 124.5(8) . . ?
N4 C11 C10 123.8(8) . . ?
N4 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C13 123.2(10) . . ?
C13 C12 H12 118.4 . . ?
N3 C13 C12 121.1(9) . . ?
N3 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 H14 119.2 . . ?
C19 C14 H14 119.2 . . ?
C19 C14 C15 121.7(12) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(13) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(11) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(12) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(12) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.7(10) . . ?
C14 C19 C20 119.6(9) . . ?
C18 C19 C20 120.6(10) . . ?
O3 C20 C19 116.0(8) . . ?
O3 C20 C21 124.4(9) . . ?
C21 C20 C19 119.6(9) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.2(8) . . ?
C22 C21 H21 118.4 . . ?
O4 C22 C21 122.5(8) . . ?
O4 C22 C23 116.4(8) . . ?
C21 C22 C23 121.1(8) . . ?
C24 C23 C22 120.8(9) . . ?
C28 C23 C22 119.0(8) . . ?
C28 C23 C24 120.0(9) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(11) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(10) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(10) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.3(11) . . ?
C28 C27 H27 120.9 . . ?
C23 C28 C27 120.9(10) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
Yb1 O1 C1 C2 -142.8(7) . . . . ?
Yb1 O1 C1 C6 38.2(12) . . . . ?
Yb1 O2 C9 Yb1 -150.7(7) 5_767 . . . ?
Yb1 O2 C9 N2 -17.1(10) . . . . ?
Yb1 O2 C9 N2 -167.8(6) 5_767 . . . ?
Yb1 O2 C9 C10 6.5(10) 5_767 . . . ?
Yb1 O2 C9 C10 157.2(5) . . . . ?
Yb1 O3 C20 C19 169.8(6) . . . . ?
Yb1 O3 C20 C21 -10.4(14) . . . . ?
Yb1 O4 C22 C21 15.8(13) . . . . ?
Yb1 O4 C22 C23 -165.8(6) . . . . ?
Yb1 N1 N2 C9 16.4(8) . . . . ?
Yb1 N1 C7 C6 -8.6(12) . . . . ?
Yb1 N3 C10 C9 1.0(10) 5_767 . . . ?
Yb1 N3 C10 C11 177.9(6) 5_767 . . . ?
Yb1 N3 C13 C12 -174.8(7) 5_767 . . . ?
Yb1 C1 C2 C3 148.0(8) . . . . ?
Yb1 C1 C6 C5 -161.3(7) . . . . ?
Yb1 C1 C6 C7 22.1(9) . . . . ?
Yb1 C9 C10 N3 30.4(16) . . . . ?
Yb1 C9 C10 C11 -146.3(9) . . . . ?
O1 C1 C2 C3 178.1(8) . . . . ?
O1 C1 C6 C5 179.5(8) . . . . ?
O1 C1 C6 C7 2.9(14) . . . . ?
O2 C9 C10 N3 -4.5(11) . . . . ?
O2 C9 C10 C11 178.8(8) . . . . ?
O3 C20 C21 C22 -6.3(15) . . . . ?
O4 C22 C23 C24 -135.6(9) . . . . ?
O4 C22 C23 C28 39.7(12) . . . . ?
N1 N2 C9 Yb1 -10.9(6) . . . . ?
N1 N2 C9 O2 0.7(11) . . . . ?
N1 N2 C9 C10 -173.6(7) . . . . ?
N2 N1 C7 C6 -177.9(8) . . . . ?
N2 C9 C10 N3 170.3(8) . . . . ?
N2 C9 C10 C11 -6.4(13) . . . . ?
N3 C10 C11 N4 -3.5(14) . . . . ?
N4 C12 C13 N3 -2.2(17) . . . . ?
C1 C2 C3 C4 2.5(15) . . . . ?
C1 C6 C7 N1 -16.0(14) . . . . ?
C2 C1 C6 C5 0.5(13) . . . . ?
C2 C1 C6 C7 -176.1(8) . . . . ?
C2 C3 C4 C5 0.2(14) . . . . ?
C2 C3 C4 C8 179.0(9) . . . . ?
C3 C4 C5 C6 -2.6(14) . . . . ?
C4 C5 C6 C1 2.3(14) . . . . ?
C4 C5 C6 C7 179.0(8) . . . . ?
C5 C6 C7 N1 167.3(8) . . . . ?
C6 C1 C2 C3 -2.8(14) . . . . ?
C7 N1 N2 C9 -173.2(7) . . . . ?
C8 C4 C5 C6 178.6(9) . . . . ?
C9 C10 C11 N4 173.0(9) . . . . ?
C10 N3 C13 C12 1.1(14) . . . . ?
C11 N4 C12 C13 0.5(15) . . . . ?
C12 N4 C11 C10 2.4(14) . . . . ?
C13 N3 C10 C9 -175.2(8) . . . . ?
C13 N3 C10 C11 1.6(13) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C14 C19 C20 O3 -29.6(13) . . . . ?
C14 C19 C20 C21 150.6(9) . . . . ?
C15 C14 C19 C18 -0.2(17) . . . . ?
C15 C14 C19 C20 176.7(10) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 C19 -2.9(19) . . . . ?
C17 C18 C19 C14 1.2(17) . . . . ?
C17 C18 C19 C20 -175.7(10) . . . . ?
C18 C19 C20 O3 147.3(10) . . . . ?
C18 C19 C20 C21 -32.5(14) . . . . ?
C19 C14 C15 C16 1.0(18) . . . . ?
C19 C20 C21 C22 173.4(8) . . . . ?
C20 C21 C22 O4 3.7(14) . . . . ?
C20 C21 C22 C23 -174.6(8) . . . . ?
C21 C22 C23 C24 42.8(12) . . . . ?
C21 C22 C23 C28 -141.9(9) . . . . ?
C22 C23 C24 C25 175.1(8) . . . . ?
C22 C23 C28 C27 -176.2(8) . . . . ?
C23 C24 C25 C26 1.3(15) . . . . ?
C24 C23 C28 C27 -0.9(14) . . . . ?
C24 C25 C26 C27 -1.4(16) . . . . ?
C25 C26 C27 C28 0.4(16) . . . . ?
C26 C27 C28 C23 0.8(14) . . . . ?
C28 C23 C24 C25 -0.1(14) . . . . ?

_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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1939928'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H46 Er2 N8 O10'
_chemical_formula_weight         1133.37

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'
Er Er -0.2586 4.9576 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4070(19)
_cell_length_b                   11.300(2)
_cell_length_c                   11.706(2)
_cell_angle_alpha                85.25(3)
_cell_angle_beta                 68.20(3)
_cell_angle_gamma                67.24(3)
_cell_volume                     1062.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3924
_cell_measurement_theta_min      2.6165
_cell_measurement_theta_max      27.8944

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             558
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.987
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12448
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         27.843
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5000
_reflns_number_gt                4556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+0.2619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5000
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.09126(2) 0.63175(2) 0.43518(2) 0.01028(6) Uani 1 1 d . . . . .
O1 O -0.0554(3) 0.5131(2) 0.4108(2) 0.0128(5) Uani 1 1 d . . . . .
O2 O 0.0285(3) 0.8366(2) 0.4017(2) 0.0164(5) Uani 1 1 d . . . . .
O3 O 0.3427(3) 0.6528(2) 0.3519(2) 0.0183(5) Uani 1 1 d . . . . .
O4 O 0.2861(3) 0.4441(2) 0.3168(2) 0.0143(5) Uani 1 1 d . . . . .
O5 O -0.1838(3) 0.7404(2) 0.5817(2) 0.0153(5) Uani 1 1 d . . . . .
H5 H -0.207504 0.709781 0.661948 0.018 Uiso 1 1 calc R U . . .
N1 N -0.1489(4) 0.3308(3) 0.3803(3) 0.0145(6) Uani 1 1 d . . . . .
N2 N -0.1535(4) 0.2722(3) 0.1549(3) 0.0202(7) Uani 1 1 d . . . . .
N3 N -0.0073(4) 0.5668(3) 0.2073(3) 0.0143(6) Uani 1 1 d . . . . .
N4 N 0.0356(4) 0.6586(3) 0.2465(3) 0.0123(6) Uani 1 1 d . . . . .
C1 C -0.1976(5) 0.2389(3) 0.3668(3) 0.0175(7) Uani 1 1 d . . . . .
H1 H -0.231178 0.191636 0.435524 0.021 Uiso 1 1 calc R U . . .
C2 C -0.2007(5) 0.2101(3) 0.2559(3) 0.0185(7) Uani 1 1 d . . . . .
H2 H -0.237524 0.144110 0.250777 0.022 Uiso 1 1 calc R U . . .
C3 C -0.1069(5) 0.3642(3) 0.1692(3) 0.0177(7) Uani 1 1 d . . . . .
H3 H -0.074078 0.411717 0.100501 0.021 Uiso 1 1 calc R U . . .
C4 C -0.1036(4) 0.3949(3) 0.2809(3) 0.0114(6) Uani 1 1 d . . . . .
C5 C -0.0507(4) 0.4989(3) 0.2999(3) 0.0103(6) Uani 1 1 d . . . . .
C6 C 0.0624(4) 0.7404(3) 0.1637(3) 0.0139(7) Uani 1 1 d . . . . .
H6 H 0.053326 0.730277 0.087262 0.017 Uiso 1 1 calc R U . . .
C7 C 0.1054(4) 0.8464(3) 0.1822(3) 0.0139(7) Uani 1 1 d . . . . .
C8 C 0.1631(4) 0.9099(3) 0.0776(3) 0.0174(7) Uani 1 1 d . . . . .
H8 H 0.167695 0.884329 0.000618 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2133(4) 1.0078(3) 0.0830(3) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.2026(4) 1.0457(3) 0.1975(3) 0.0176(7) Uani 1 1 d . . . . .
H10 H 0.239356 1.111594 0.202926 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1388(4) 0.9882(3) 0.3039(3) 0.0163(7) Uani 1 1 d . . . . .
H11 H 0.129577 1.018327 0.380801 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0876(4) 0.8871(3) 0.3011(3) 0.0147(7) Uani 1 1 d . . . . .
C13 C 0.2802(5) 1.0724(4) -0.0312(3) 0.0234(8) Uani 1 1 d . . . . .
H13A H 0.398113 1.051976 -0.050230 0.035 Uiso 1 1 calc R U . . .
H13B H 0.219066 1.165777 -0.016629 0.035 Uiso 1 1 calc R U . . .
H13C H 0.266721 1.041347 -0.100736 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5641(5) 0.6959(4) 0.1979(4) 0.0293(9) Uani 1 1 d . . . . .
H14A H 0.502297 0.777783 0.171452 0.044 Uiso 1 1 calc R U . . .
H14B H 0.663864 0.647205 0.127830 0.044 Uiso 1 1 calc R U . . .
H14C H 0.596061 0.712623 0.263751 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4568(4) 0.6193(4) 0.2451(3) 0.0196(7) Uani 1 1 d . . . . .
C16 C 0.4825(5) 0.5139(4) 0.1715(3) 0.0212(8) Uani 1 1 d . . . . .
H16 H 0.560846 0.500087 0.089263 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4033(4) 0.4309(3) 0.2099(3) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.4489(5) 0.3143(4) 0.1293(4) 0.0295(9) Uani 1 1 d . . . . .
H18A H 0.487344 0.236209 0.171006 0.044 Uiso 1 1 calc R U . . .
H18B H 0.537426 0.312078 0.050662 0.044 Uiso 1 1 calc R U . . .
H18C H 0.351370 0.318820 0.113948 0.044 Uiso 1 1 calc R U . . .
C19 C -0.3176(5) 0.8469(3) 0.5620(4) 0.0213(8) Uani 1 1 d . . . . .
H19A H -0.276616 0.914175 0.522052 0.026 Uiso 1 1 calc R U . . .
H19B H -0.406981 0.884568 0.642729 0.026 Uiso 1 1 calc R U . . .
C20 C -0.3866(6) 0.8060(4) 0.4831(5) 0.0390(11) Uani 1 1 d . . . . .
H20A H -0.304005 0.782227 0.398928 0.058 Uiso 1 1 calc R U . . .
H20B H -0.487077 0.877163 0.481932 0.058 Uiso 1 1 calc R U . . .
H20C H -0.413826 0.731792 0.516734 0.058 Uiso 1 1 calc R U . . .


_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
Er1 O2 2.196(2) . ?
Er1 O3 2.299(2) . ?
Er1 O4 2.317(3) . ?
Er1 O1 2.352(2) 2_566 ?
Er1 O1 2.359(2) . ?
Er1 O5 2.395(3) . ?
Er1 N4 2.423(3) . ?
Er1 N1 2.517(3) 2_566 ?
Er1 Er1 3.9228(11) 2_566 ?
O1 C5 1.304(4) . ?
O2 C12 1.292(4) . ?
O3 C15 1.275(4) . ?
O4 C17 1.297(4) . ?
O5 C19 1.443(4) . ?
O5 H5 0.9500 . ?
N1 C1 1.328(4) . ?
N1 C4 1.338(4) . ?
N2 C3 1.319(4) . ?
N2 C2 1.343(4) . ?
N3 C5 1.307(4) . ?
N3 N4 1.411(4) . ?
N4 C6 1.307(4) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.503(4) . ?
C6 C7 1.459(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(5) . ?
C7 C12 1.432(4) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(5) . ?
C9 C13 1.511(5) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(5) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.501(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.418(5) . ?
C16 C17 1.363(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.510(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.495(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O2 Er1 O3 75.36(10) . . ?
O2 Er1 O4 133.13(9) . . ?
O3 Er1 O4 71.70(9) . . ?
O2 Er1 O1 143.90(8) . 2_566 ?
O3 Er1 O1 118.76(9) . 2_566 ?
O4 Er1 O1 82.18(8) . 2_566 ?
O2 Er1 O1 123.40(9) . . ?
O3 Er1 O1 142.55(8) . . ?
O4 Er1 O1 72.88(8) . . ?
O1 Er1 O1 67.24(9) 2_566 . ?
O2 Er1 O5 74.71(9) . . ?
O3 Er1 O5 140.29(8) . . ?
O4 Er1 O5 147.33(8) . . ?
O1 Er1 O5 75.22(9) 2_566 . ?
O1 Er1 O5 76.72(8) . . ?
O2 Er1 N4 74.00(9) . . ?
O3 Er1 N4 96.20(9) . . ?
O4 Er1 N4 77.41(9) . . ?
O1 Er1 N4 131.00(8) 2_566 . ?
O1 Er1 N4 64.29(8) . . ?
O5 Er1 N4 99.98(9) . . ?
O2 Er1 N1 89.50(9) . 2_566 ?
O3 Er1 N1 75.75(9) . 2_566 ?
O4 Er1 N1 113.00(9) . 2_566 ?
O1 Er1 N1 65.23(9) 2_566 2_566 ?
O1 Er1 N1 130.43(9) . 2_566 ?
O5 Er1 N1 78.49(9) . 2_566 ?
N4 Er1 N1 163.12(9) . 2_566 ?
O2 Er1 Er1 144.63(7) . 2_566 ?
O3 Er1 Er1 139.99(7) . 2_566 ?
O4 Er1 Er1 75.01(6) . 2_566 ?
O1 Er1 Er1 33.68(5) 2_566 2_566 ?
O1 Er1 Er1 33.56(5) . 2_566 ?
O5 Er1 Er1 73.08(6) . 2_566 ?
N4 Er1 Er1 97.61(7) . 2_566 ?
N1 Er1 Er1 97.98(7) 2_566 2_566 ?
C5 O1 Er1 124.9(2) . 2_566 ?
C5 O1 Er1 117.0(2) . . ?
Er1 O1 Er1 112.75(9) 2_566 . ?
C12 O2 Er1 128.2(2) . . ?
C15 O3 Er1 131.4(2) . . ?
C17 O4 Er1 128.7(2) . . ?
C19 O5 Er1 127.5(2) . . ?
C19 O5 H5 116.2 . . ?
Er1 O5 H5 116.2 . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 Er1 124.9(2) . 2_566 ?
C4 N1 Er1 117.6(2) . 2_566 ?
C3 N2 C2 115.6(3) . . ?
C5 N3 N4 108.7(3) . . ?
C6 N4 N3 112.7(3) . . ?
C6 N4 Er1 127.3(2) . . ?
N3 N4 Er1 119.28(19) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C2 C1 122.2(3) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 C4 122.8(3) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 120.8(3) . . ?
N1 C4 C5 115.2(3) . . ?
C3 C4 C5 124.0(3) . . ?
O1 C5 N3 126.3(3) . . ?
O1 C5 C4 115.2(3) . . ?
N3 C5 C4 118.6(3) . . ?
N4 C6 C7 123.6(3) . . ?
N4 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 C6 117.0(3) . . ?
C12 C7 C6 122.4(3) . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C13 121.5(3) . . ?
C10 C9 C13 120.5(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 122.1(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
O2 C12 C11 120.3(3) . . ?
O2 C12 C7 123.7(3) . . ?
C11 C12 C7 116.0(3) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 121.8(3) . . ?
O3 C15 C14 117.9(3) . . ?
C16 C15 C14 120.3(3) . . ?
C17 C16 C15 124.9(3) . . ?
C17 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
O4 C17 C16 123.6(3) . . ?
O4 C17 C18 114.9(3) . . ?
C16 C17 C18 121.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C20 111.8(3) . . ?
O5 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
O5 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C5 N3 N4 C6 -172.6(3) . . . . ?
C5 N3 N4 Er1 16.3(3) . . . . ?
C4 N1 C1 C2 0.3(5) . . . . ?
Er1 N1 C1 C2 -169.1(3) 2_566 . . . ?
C3 N2 C2 C1 -1.2(5) . . . . ?
N1 C1 C2 N2 0.6(6) . . . . ?
C2 N2 C3 C4 1.0(5) . . . . ?
C1 N1 C4 C3 -0.6(5) . . . . ?
Er1 N1 C4 C3 169.7(2) 2_566 . . . ?
C1 N1 C4 C5 179.5(3) . . . . ?
Er1 N1 C4 C5 -10.3(4) 2_566 . . . ?
N2 C3 C4 N1 -0.1(5) . . . . ?
N2 C3 C4 C5 179.8(3) . . . . ?
Er1 O1 C5 N3 -169.3(3) 2_566 . . . ?
Er1 O1 C5 N3 -17.1(4) . . . . ?
Er1 O1 C5 C4 11.6(4) 2_566 . . . ?
Er1 O1 C5 C4 163.8(2) . . . . ?
N4 N3 C5 O1 0.5(5) . . . . ?
N4 N3 C5 C4 179.5(3) . . . . ?
N1 C4 C5 O1 0.2(4) . . . . ?
C3 C4 C5 O1 -179.8(3) . . . . ?
N1 C4 C5 N3 -179.0(3) . . . . ?
C3 C4 C5 N3 1.1(5) . . . . ?
N3 N4 C6 C7 178.7(3) . . . . ?
Er1 N4 C6 C7 -11.1(5) . . . . ?
N4 C6 C7 C8 167.4(3) . . . . ?
N4 C6 C7 C12 -13.7(5) . . . . ?
C12 C7 C8 C9 3.6(5) . . . . ?
C6 C7 C8 C9 -177.5(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C7 C8 C9 C13 178.1(3) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C13 C9 C10 C11 179.0(3) . . . . ?
C9 C10 C11 C12 2.2(6) . . . . ?
Er1 O2 C12 C11 -133.5(3) . . . . ?
Er1 O2 C12 C7 46.7(5) . . . . ?
C10 C11 C12 O2 -179.7(3) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C8 C7 C12 O2 176.9(3) . . . . ?
C6 C7 C12 O2 -2.0(5) . . . . ?
C8 C7 C12 C11 -3.0(5) . . . . ?
C6 C7 C12 C11 178.2(3) . . . . ?
Er1 O3 C15 C16 -27.8(5) . . . . ?
Er1 O3 C15 C14 151.8(3) . . . . ?
O3 C15 C16 C17 -7.1(6) . . . . ?
C14 C15 C16 C17 173.3(4) . . . . ?
Er1 O4 C17 C16 31.1(5) . . . . ?
Er1 O4 C17 C18 -149.5(3) . . . . ?
C15 C16 C17 O4 4.7(6) . . . . ?
C15 C16 C17 C18 -174.6(4) . . . . ?
Er1 O5 C19 C20 72.1(4) . . . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_R20181001D1
_database_code_depnum_ccdc_archive 'CCDC 1939922'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 N8 O10 Tb2'
_chemical_formula_weight         1336.90

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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.133(4)
_cell_length_b                   9.924(2)
_cell_length_c                   24.477(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5376.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10664
_cell_measurement_theta_min      1.6639
_cell_measurement_theta_max      27.8944

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.677
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49077
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4719
_reflns_number_gt                3740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+0.2017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00014(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4719
_refine_ls_number_parameters     355
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.97961(2) 0.63069(2) 0.94106(2) 0.01934(11) Uani 1 1 d . . . . .
O1 O 1.00423(15) 0.8148(3) 0.89465(13) 0.0271(8) Uani 1 1 d . . . . .
O2 O 0.99427(14) 0.5954(3) 1.03740(13) 0.0204(7) Uani 1 1 d . . . . .
O3 O 0.90540(15) 0.6437(3) 0.87330(14) 0.0295(8) Uani 1 1 d . . . . .
O4 O 0.88660(13) 0.5575(3) 0.97807(13) 0.0251(7) Uani 1 1 d . . . . .
O5 O 1.08595(15) 0.6554(3) 0.95590(14) 0.0302(8) Uani 1 1 d . . . . .
H5 H 1.100956 0.597833 0.983768 0.036 Uiso 1 1 calc R U . . .
N1 N 0.95246(17) 0.8206(4) 0.99945(15) 0.0218(9) Uani 1 1 d . . . . .
N2 N 0.94334(16) 0.7962(4) 1.05565(15) 0.0200(8) Uani 1 1 d . . . . .
N3 N 0.97059(16) 0.5057(4) 1.13699(16) 0.0252(9) Uani 1 1 d . . . . .
N4 N 0.9100(2) 0.6633(4) 1.21443(18) 0.0369(11) Uani 1 1 d . . . . .
C1 C 0.9734(2) 0.9271(5) 0.8867(2) 0.0246(11) Uani 1 1 d . . . . .
C2 C 0.9737(2) 0.9911(5) 0.8350(2) 0.0322(12) Uani 1 1 d . . . . .
H2 H 0.996751 0.953073 0.806085 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9411(2) 1.1075(5) 0.8256(2) 0.0324(12) Uani 1 1 d . . . . .
H3 H 0.941392 1.146685 0.790190 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9078(2) 1.1688(5) 0.8671(2) 0.0299(11) Uani 1 1 d . . . . .
C5 C 0.9091(2) 1.1111(4) 0.9178(2) 0.0263(11) Uani 1 1 d . . . . .
H5A H 0.888214 1.154545 0.946791 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9399(2) 0.9902(4) 0.92900(19) 0.0237(10) Uani 1 1 d . . . . .
C7 C 0.9374(2) 0.9410(4) 0.9843(2) 0.0235(10) Uani 1 1 d . . . . .
H7 H 0.923767 1.001400 1.011762 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8736(2) 1.2989(5) 0.8567(2) 0.0394(14) Uani 1 1 d . . . . .
H8A H 0.844838 1.314652 0.886440 0.059 Uiso 1 1 calc R U . . .
H8B H 0.851646 1.291996 0.822001 0.059 Uiso 1 1 calc R U . . .
H8C H 0.902209 1.374139 0.854790 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9654(2) 0.6796(4) 1.06947(18) 0.0189(10) Uani 1 1 d . U . . .
C10 C 0.9544(2) 0.6329(4) 1.12595(19) 0.0216(10) Uani 1 1 d . . . . .
C11 C 0.9252(2) 0.7110(5) 1.16557(19) 0.0267(11) Uani 1 1 d . U . . .
H11 H 0.915710 0.802002 1.157170 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9255(3) 0.5350(5) 1.2241(2) 0.0411(14) Uani 1 1 d . . . . .
H12 H 0.915389 0.496128 1.258337 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9554(2) 0.4573(5) 1.1861(2) 0.0353(13) Uani 1 1 d . . . . .
H13 H 0.965592 0.366966 1.195036 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8529(3) 0.7587(6) 0.7811(2) 0.0443(15) Uani 1 1 d . . . . .
H14 H 0.890114 0.797181 0.792602 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8305(4) 0.7871(6) 0.7283(2) 0.0603(19) Uani 1 1 d . . . . .
H15 H 0.852263 0.843850 0.703994 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7762(3) 0.7302(7) 0.7131(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.760356 0.748937 0.677771 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7444(3) 0.6475(7) 0.7475(3) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.707336 0.608468 0.735924 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7666(3) 0.6214(6) 0.7987(3) 0.0510(16) Uani 1 1 d . . . . .
H18 H 0.744262 0.565489 0.822892 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8215(2) 0.6760(5) 0.8158(2) 0.0326(12) Uani 1 1 d . . . . .
C20 C 0.8485(2) 0.6438(5) 0.8708(2) 0.0301(12) Uani 1 1 d . . . . .
C21 C 0.8099(2) 0.6150(5) 0.9152(2) 0.0323(12) Uani 1 1 d . . . . .
H21 H 0.767673 0.627220 0.910419 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8307(2) 0.5695(4) 0.9655(2) 0.0245(11) Uani 1 1 d . . . . .
C23 C 0.7870(2) 0.5297(4) 1.0083(2) 0.0272(11) Uani 1 1 d . . . . .
C24 C 0.7361(2) 0.4523(5) 0.9963(3) 0.0395(15) Uani 1 1 d . . . . .
H24 H 0.726812 0.430383 0.959493 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6992(3) 0.4074(6) 1.0379(3) 0.0551(19) Uani 1 1 d . . . . .
H25 H 0.665464 0.351834 1.029692 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7108(3) 0.4422(6) 1.0907(3) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.684377 0.413356 1.118924 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7617(3) 0.5207(5) 1.1035(3) 0.0467(16) Uani 1 1 d . . . . .
H27 H 0.770031 0.544666 1.140335 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7992(2) 0.5621(5) 1.0623(2) 0.0303(12) Uani 1 1 d . . . . .
H28 H 0.834054 0.613814 1.070866 0.036 Uiso 1 1 calc R U . . .
C29 C 1.1320(2) 0.7384(5) 0.9318(2) 0.0345(13) Uani 1 1 d . . . . .
H29A H 1.153544 0.686961 0.903755 0.052 Uiso 1 1 calc R U . . .
H29B H 1.160605 0.766921 0.960172 0.052 Uiso 1 1 calc R U . . .
H29C H 1.113387 0.818055 0.915207 0.052 Uiso 1 1 calc R U . . .


_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
Tb1 O1 2.219(3) . ?
Tb1 O3 2.338(3) . ?
Tb1 O4 2.363(3) . ?
Tb1 O2 2.377(3) 5_767 ?
Tb1 O5 2.394(3) . ?
Tb1 O2 2.406(3) . ?
Tb1 N1 2.440(4) . ?
Tb1 N3 2.588(4) 5_767 ?
Tb1 Tb1 3.9834(7) 5_767 ?
O1 C1 1.321(5) . ?
O2 C9 1.312(5) . ?
O3 C20 1.261(6) . ?
O4 C22 1.281(5) . ?
O5 C29 1.437(5) . ?
O5 H5 0.9500 . ?
N1 C7 1.294(5) . ?
N1 N2 1.411(5) . ?
N2 C9 1.301(6) . ?
N3 C13 1.337(6) . ?
N3 C10 1.339(5) . ?
N4 C11 1.329(6) . ?
N4 C12 1.339(6) . ?
C1 C2 1.417(7) . ?
C1 C6 1.419(6) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(7) . ?
C4 C8 1.519(6) . ?
C5 C6 1.407(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.441(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.478(6) . ?
C10 C11 1.400(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.371(7) . ?
C14 C15 1.411(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.507(7) . ?
C20 C21 1.411(7) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.479(7) . ?
C23 C28 1.388(7) . ?
C23 C24 1.395(6) . ?
C24 C25 1.378(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 Tb1 O3 76.34(12) . . ?
O1 Tb1 O4 131.52(11) . . ?
O3 Tb1 O4 71.14(11) . . ?
O1 Tb1 O2 146.22(11) . 5_767 ?
O3 Tb1 O2 112.35(11) . 5_767 ?
O4 Tb1 O2 80.61(10) . 5_767 ?
O1 Tb1 O5 75.63(12) . . ?
O3 Tb1 O5 142.44(11) . . ?
O4 Tb1 O5 146.07(11) . . ?
O2 Tb1 O5 79.87(11) 5_767 . ?
O1 Tb1 O2 126.04(11) . . ?
O3 Tb1 O2 142.95(11) . . ?
O4 Tb1 O2 72.37(11) . . ?
O2 Tb1 O2 67.20(12) 5_767 . ?
O5 Tb1 O2 74.56(11) . . ?
O1 Tb1 N1 74.01(12) . . ?
O3 Tb1 N1 101.53(12) . . ?
O4 Tb1 N1 78.36(12) . . ?
O2 Tb1 N1 131.23(11) 5_767 . ?
O5 Tb1 N1 94.25(12) . . ?
O2 Tb1 N1 64.62(11) . . ?
O1 Tb1 N3 87.03(12) . 5_767 ?
O3 Tb1 N3 78.71(12) . 5_767 ?
O4 Tb1 N3 119.55(12) . 5_767 ?
O2 Tb1 N3 64.29(11) 5_767 5_767 ?
O5 Tb1 N3 75.34(12) . 5_767 ?
O2 Tb1 N3 126.16(11) . 5_767 ?
N1 Tb1 N3 160.26(12) . 5_767 ?
O1 Tb1 Tb1 148.35(9) . 5_767 ?
O3 Tb1 Tb1 135.15(8) . 5_767 ?
O4 Tb1 Tb1 73.72(8) . 5_767 ?
O2 Tb1 Tb1 33.83(7) 5_767 5_767 ?
O5 Tb1 Tb1 74.59(8) . 5_767 ?
O2 Tb1 Tb1 33.37(7) . 5_767 ?
N1 Tb1 Tb1 97.73(9) . 5_767 ?
N3 Tb1 Tb1 95.60(8) 5_767 5_767 ?
C1 O1 Tb1 130.0(3) . . ?
C9 O2 Tb1 125.9(3) . 5_767 ?
C9 O2 Tb1 115.4(3) . . ?
Tb1 O2 Tb1 112.80(12) 5_767 . ?
C20 O3 Tb1 137.5(3) . . ?
C22 O4 Tb1 136.1(3) . . ?
C29 O5 Tb1 134.0(3) . . ?
C29 O5 H5 113.0 . . ?
Tb1 O5 H5 113.0 . . ?
C7 N1 N2 113.6(4) . . ?
C7 N1 Tb1 127.5(3) . . ?
N2 N1 Tb1 118.3(2) . . ?
C9 N2 N1 110.6(4) . . ?
C13 N3 C10 116.9(4) . . ?
C13 N3 Tb1 125.6(3) . 5_767 ?
C10 N3 Tb1 117.2(3) . 5_767 ?
C11 N4 C12 115.6(4) . . ?
O1 C1 C2 120.5(4) . . ?
O1 C1 C6 122.3(4) . . ?
C2 C1 C6 117.2(4) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C8 121.3(5) . . ?
C3 C4 C8 120.7(5) . . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 117.0(4) . . ?
C1 C6 C7 123.7(4) . . ?
N1 C7 C6 124.9(4) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 O2 126.4(4) . . ?
N2 C9 C10 117.4(4) . . ?
O2 C9 C10 116.1(4) . . ?
N3 C10 C11 120.3(4) . . ?
N3 C10 C9 116.1(4) . . ?
C11 C10 C9 123.4(4) . . ?
N4 C11 C10 122.9(4) . . ?
N4 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N4 C12 C13 122.4(5) . . ?
N4 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
N3 C13 C12 121.7(5) . . ?
N3 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C19 C14 C15 120.5(6) . . ?
C19 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.3(5) . . ?
C14 C19 C20 118.6(5) . . ?
C18 C19 C20 122.1(5) . . ?
O3 C20 C21 124.5(5) . . ?
O3 C20 C19 116.1(5) . . ?
C21 C20 C19 119.4(5) . . ?
C22 C21 C20 123.3(5) . . ?
C22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
O4 C22 C21 124.2(5) . . ?
O4 C22 C23 115.9(4) . . ?
C21 C22 C23 119.9(4) . . ?
C28 C23 C24 119.0(5) . . ?
C28 C23 C22 119.1(4) . . ?
C24 C23 C22 121.8(5) . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C7 N1 N2 C9 -172.9(4) . . . . ?
Tb1 N1 N2 C9 15.6(4) . . . . ?
Tb1 O1 C1 C2 -139.4(4) . . . . ?
Tb1 O1 C1 C6 41.8(6) . . . . ?
O1 C1 C2 C3 179.1(5) . . . . ?
C6 C1 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C4 C8 178.3(5) . . . . ?
C3 C4 C5 C6 -3.2(8) . . . . ?
C8 C4 C5 C6 179.6(4) . . . . ?
C4 C5 C6 C1 2.7(7) . . . . ?
C4 C5 C6 C7 180.0(5) . . . . ?
O1 C1 C6 C5 178.8(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
O1 C1 C6 C7 1.7(7) . . . . ?
C2 C1 C6 C7 -177.1(4) . . . . ?
N2 N1 C7 C6 -177.4(4) . . . . ?
Tb1 N1 C7 C6 -6.7(7) . . . . ?
C5 C6 C7 N1 165.5(4) . . . . ?
C1 C6 C7 N1 -17.3(7) . . . . ?
N1 N2 C9 O2 2.2(6) . . . . ?
N1 N2 C9 C10 -174.3(4) . . . . ?
Tb1 O2 C9 N2 -169.5(3) 5_767 . . . ?
Tb1 O2 C9 N2 -18.6(6) . . . . ?
Tb1 O2 C9 C10 7.0(6) 5_767 . . . ?
Tb1 O2 C9 C10 157.8(3) . . . . ?
C13 N3 C10 C11 2.4(7) . . . . ?
Tb1 N3 C10 C11 177.6(3) 5_767 . . . ?
C13 N3 C10 C9 -173.4(4) . . . . ?
Tb1 N3 C10 C9 1.7(5) 5_767 . . . ?
N2 C9 C10 N3 171.5(4) . . . . ?
O2 C9 C10 N3 -5.3(6) . . . . ?
N2 C9 C10 C11 -4.2(7) . . . . ?
O2 C9 C10 C11 179.0(4) . . . . ?
C12 N4 C11 C10 1.1(8) . . . . ?
N3 C10 C11 N4 -2.6(7) . . . . ?
C9 C10 C11 N4 172.9(5) . . . . ?
C11 N4 C12 C13 0.4(8) . . . . ?
C10 N3 C13 C12 -1.1(8) . . . . ?
Tb1 N3 C13 C12 -175.7(4) 5_767 . . . ?
N4 C12 C13 N3 -0.4(9) . . . . ?
C19 C14 C15 C16 0.4(9) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C16 C17 C18 C19 -1.2(10) . . . . ?
C15 C14 C19 C18 -0.8(8) . . . . ?
C15 C14 C19 C20 177.4(5) . . . . ?
C17 C18 C19 C14 1.2(9) . . . . ?
C17 C18 C19 C20 -176.9(5) . . . . ?
Tb1 O3 C20 C21 -9.6(7) . . . . ?
Tb1 O3 C20 C19 171.0(3) . . . . ?
C14 C19 C20 O3 -29.3(7) . . . . ?
C18 C19 C20 O3 148.8(5) . . . . ?
C14 C19 C20 C21 151.3(5) . . . . ?
C18 C19 C20 C21 -30.6(7) . . . . ?
O3 C20 C21 C22 -6.9(8) . . . . ?
C19 C20 C21 C22 172.5(4) . . . . ?
Tb1 O4 C22 C21 13.5(7) . . . . ?
Tb1 O4 C22 C23 -167.2(3) . . . . ?
C20 C21 C22 O4 4.8(8) . . . . ?
C20 C21 C22 C23 -174.4(4) . . . . ?
O4 C22 C23 C28 39.4(6) . . . . ?
C21 C22 C23 C28 -141.4(5) . . . . ?
O4 C22 C23 C24 -135.9(5) . . . . ?
C21 C22 C23 C24 43.3(6) . . . . ?
C28 C23 C24 C25 -0.9(7) . . . . ?
C22 C23 C24 C25 174.4(4) . . . . ?
C23 C24 C25 C26 2.4(8) . . . . ?
C24 C25 C26 C27 -2.1(9) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C23 1.1(8) . . . . ?
C24 C23 C28 C27 -0.8(7) . . . . ?
C22 C23 C28 C27 -176.3(4) . . . . ?

_refine_diff_density_max         1.886
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1939930'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Dy2 F6 N8 O12'
_chemical_formula_weight         1267.83

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'
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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2010(18)
_cell_length_b                   10.889(2)
_cell_length_c                   12.038(2)
_cell_angle_alpha                73.38(3)
_cell_angle_beta                 85.05(3)
_cell_angle_gamma                86.60(3)
_cell_volume                     1150.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3888
_cell_measurement_theta_min      1.9531
_cell_measurement_theta_max      27.9344

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.315
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11171
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4051
_reflns_number_gt                3629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     312
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 -0.02661(2) 0.38289(2) -0.09253(2) 0.01394(10) Uani 1 1 d . . . . .
F1 F -0.2129(6) 0.1314(5) 0.2857(4) 0.105(2) Uani 1 1 d . U . . .
F2 F -0.0843(5) -0.0354(4) 0.3125(4) 0.0703(14) Uani 1 1 d . U . . .
F3 F -0.0025(8) 0.1231(7) 0.3450(4) 0.130(3) Uani 1 1 d . U . . .
O1 O 0.0985(4) 0.6881(4) 0.2293(3) 0.0227(8) Uani 1 1 d . . . . .
O2 O 0.1422(3) 0.4979(3) -0.0297(3) 0.0142(7) Uani 1 1 d . . . . .
O3 O 0.1442(4) 0.2094(3) -0.0748(3) 0.0196(8) Uani 1 1 d . . . . .
O4 O -0.0625(4) 0.2467(3) 0.0934(3) 0.0228(8) Uani 1 1 d . . . . .
O5 O -0.1219(4) 0.5869(3) -0.2171(3) 0.0207(8) Uani 1 1 d . . . . .
H5 H -0.140620 0.654591 -0.182031 0.025 Uiso 1 1 calc R U . . .
O6 O 0.3658(4) 0.2866(4) 0.1435(4) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.440610 0.327829 0.113617 0.043 Uiso 1 1 calc R U . . .
N1 N 0.2956(4) 0.6358(4) 0.0550(4) 0.0172(9) Uani 1 1 d . . . . .
N2 N 0.3545(4) 0.6082(4) -0.0487(4) 0.0154(9) Uani 1 1 d . . . . .
N3 N 0.1905(4) 0.4653(4) -0.2370(3) 0.0162(9) Uani 1 1 d . . . . .
N4 N 0.4373(5) 0.5538(4) -0.3833(4) 0.0247(10) Uani 1 1 d . . . . .
C1 C 0.2141(5) 0.7238(5) 0.2676(4) 0.0169(11) Uani 1 1 d . . . . .
C2 C 0.1993(6) 0.7682(5) 0.3670(5) 0.0220(12) Uani 1 1 d . . . . .
H2 H 0.105142 0.771911 0.405396 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3170(6) 0.8065(5) 0.4103(5) 0.0252(12) Uani 1 1 d . . . . .
H3 H 0.302433 0.835145 0.478080 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4580(6) 0.8040(5) 0.3564(5) 0.0233(12) Uani 1 1 d . . . . .
C5 C 0.4740(6) 0.7599(5) 0.2589(4) 0.0213(11) Uani 1 1 d . . . . .
H5A H 0.569166 0.756434 0.222184 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3571(5) 0.7200(5) 0.2110(5) 0.0196(11) Uani 1 1 d . . . . .
C7 C 0.3881(5) 0.6787(4) 0.1077(4) 0.0161(10) Uani 1 1 d . . . . .
H7 H 0.486268 0.683545 0.075392 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5857(7) 0.8415(6) 0.4094(6) 0.0386(15) Uani 1 1 d . . . . .
H8A H 0.675931 0.833053 0.362167 0.058 Uiso 1 1 calc R U . . .
H8B H 0.592991 0.785120 0.488517 0.058 Uiso 1 1 calc R U . . .
H8C H 0.570867 0.930596 0.411794 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2644(5) 0.5438(4) -0.0843(4) 0.0155(10) Uani 1 1 d . . . . .
C10 C 0.2935(5) 0.5237(4) -0.2026(4) 0.0164(11) Uani 1 1 d . . . . .
C11 C 0.4174(5) 0.5665(5) -0.2759(5) 0.0210(11) Uani 1 1 d . . . . .
H11 H 0.490364 0.606263 -0.248378 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3322(6) 0.4959(5) -0.4159(5) 0.0247(12) Uani 1 1 d . . . . .
H12 H 0.340858 0.486100 -0.492114 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2107(5) 0.4495(5) -0.3434(5) 0.0219(12) Uani 1 1 d . . . . .
H13 H 0.140552 0.405635 -0.369655 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2804(7) 0.0123(6) -0.0366(6) 0.0379(16) Uani 1 1 d . . . . .
H14A H 0.307626 0.044047 -0.120123 0.057 Uiso 1 1 calc R U . . .
H14B H 0.241852 -0.073686 -0.019141 0.057 Uiso 1 1 calc R U . . .
H14C H 0.366551 0.008561 0.006884 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1655(6) 0.1013(5) -0.0022(5) 0.0242(12) Uani 1 1 d . . . . .
C16 C 0.0896(6) 0.0609(5) 0.1084(5) 0.0302(14) Uani 1 1 d . . . . .
H16 H 0.110846 -0.022480 0.157417 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0139(6) 0.1381(5) 0.1478(5) 0.0242(12) Uani 1 1 d . . . . .
C18 C -0.0789(7) 0.0913(6) 0.2741(6) 0.0394(16) Uani 1 1 d . . . . .
C19 C -0.1524(6) 0.6152(6) -0.3370(5) 0.0339(14) Uani 1 1 d . . . . .
H19A H -0.071676 0.581695 -0.379900 0.051 Uiso 1 1 calc R U . . .
H19B H -0.163414 0.708244 -0.370293 0.051 Uiso 1 1 calc R U . . .
H19C H -0.242885 0.574904 -0.342647 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4080(7) 0.1622(6) 0.2100(7) 0.0421(17) Uani 1 1 d . . . . .
H20A H 0.491592 0.167424 0.253554 0.063 Uiso 1 1 calc R U . . .
H20B H 0.435410 0.108411 0.158213 0.063 Uiso 1 1 calc R U . . .
H20C H 0.326353 0.124567 0.264496 0.063 Uiso 1 1 calc R U . . .


_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 O1 2.173(3) 2_565 ?
Dy1 O4 2.313(4) . ?
Dy1 O2 2.351(3) . ?
Dy1 O3 2.357(3) . ?
Dy1 O2 2.375(3) 2_565 ?
Dy1 O5 2.458(3) . ?
Dy1 N1 2.487(4) 2_565 ?
Dy1 N3 2.557(4) . ?
Dy1 Dy1 3.9108(10) 2_565 ?
F1 C18 1.293(8) . ?
F2 C18 1.326(7) . ?
F3 C18 1.282(8) . ?
O1 C1 1.316(6) . ?
O2 C9 1.303(5) . ?
O3 C15 1.266(6) . ?
O4 C17 1.254(6) . ?
O5 C19 1.436(6) . ?
O5 H5 0.9500 . ?
O6 C20 1.414(7) . ?
O6 H6 0.8400 . ?
N1 C7 1.287(6) . ?
N1 N2 1.422(6) . ?
N2 C9 1.290(6) . ?
N3 C10 1.328(6) . ?
N3 C13 1.337(7) . ?
N4 C12 1.328(7) . ?
N4 C11 1.335(7) . ?
C1 C2 1.407(7) . ?
C1 C6 1.432(7) . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(8) . ?
C4 C8 1.512(7) . ?
C5 C6 1.408(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.441(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(7) . ?
C10 C11 1.397(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.504(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.412(8) . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.538(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 Dy1 O4 115.01(14) 2_565 . ?
O1 Dy1 O2 149.06(12) 2_565 . ?
O4 Dy1 O2 90.82(12) . . ?
O1 Dy1 O3 82.39(13) 2_565 . ?
O4 Dy1 O3 72.33(13) . . ?
O2 Dy1 O3 90.23(11) . . ?
O1 Dy1 O2 134.14(12) 2_565 2_565 ?
O4 Dy1 O2 71.46(12) . 2_565 ?
O2 Dy1 O2 68.30(12) . 2_565 ?
O3 Dy1 O2 137.17(12) . 2_565 ?
O1 Dy1 O5 81.58(13) 2_565 . ?
O4 Dy1 O5 140.64(12) . . ?
O2 Dy1 O5 88.92(11) . . ?
O3 Dy1 O5 147.02(12) . . ?
O2 Dy1 O5 71.97(12) 2_565 . ?
O1 Dy1 N1 73.96(14) 2_565 2_565 ?
O4 Dy1 N1 74.47(13) . 2_565 ?
O2 Dy1 N1 132.39(12) . 2_565 ?
O3 Dy1 N1 125.32(13) . 2_565 ?
O2 Dy1 N1 64.09(12) 2_565 2_565 ?
O5 Dy1 N1 76.91(13) . 2_565 ?
O1 Dy1 N3 84.86(13) 2_565 . ?
O4 Dy1 N3 137.04(12) . . ?
O2 Dy1 N3 64.27(12) . . ?
O3 Dy1 N3 73.35(13) . . ?
O2 Dy1 N3 122.61(12) 2_565 . ?
O5 Dy1 N3 76.65(12) . . ?
N1 Dy1 N3 148.15(13) 2_565 . ?
O1 Dy1 Dy1 159.79(10) 2_565 2_565 ?
O4 Dy1 Dy1 79.37(9) . 2_565 ?
O2 Dy1 Dy1 34.35(8) . 2_565 ?
O3 Dy1 Dy1 116.60(9) . 2_565 ?
O2 Dy1 Dy1 33.96(7) 2_565 2_565 ?
O5 Dy1 Dy1 78.50(8) . 2_565 ?
N1 Dy1 Dy1 98.04(10) 2_565 2_565 ?
N3 Dy1 Dy1 93.80(9) . 2_565 ?
C1 O1 Dy1 143.2(3) . 2_565 ?
C9 O2 Dy1 127.4(3) . . ?
C9 O2 Dy1 114.7(3) . 2_565 ?
Dy1 O2 Dy1 111.70(12) . 2_565 ?
C15 O3 Dy1 136.5(3) . . ?
C17 O4 Dy1 136.0(4) . . ?
C19 O5 Dy1 127.3(3) . . ?
C19 O5 H5 116.4 . . ?
Dy1 O5 H5 116.4 . . ?
C20 O6 H6 109.5 . . ?
C7 N1 N2 114.4(4) . . ?
C7 N1 Dy1 130.4(3) . 2_565 ?
N2 N1 Dy1 114.8(3) . 2_565 ?
C9 N2 N1 110.6(4) . . ?
C10 N3 C13 117.4(4) . . ?
C10 N3 Dy1 117.9(3) . . ?
C13 N3 Dy1 124.6(3) . . ?
C12 N4 C11 115.7(5) . . ?
O1 C1 C2 119.9(5) . . ?
O1 C1 C6 122.2(5) . . ?
C2 C1 C6 117.9(5) . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C8 122.9(5) . . ?
C3 C4 C8 119.8(5) . . ?
C4 C5 C6 123.7(5) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C5 C6 C1 118.0(5) . . ?
C5 C6 C7 118.2(5) . . ?
C1 C6 C7 123.9(5) . . ?
N1 C7 C6 126.2(5) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 O2 126.3(4) . . ?
N2 C9 C10 119.2(4) . . ?
O2 C9 C10 114.4(4) . . ?
N3 C10 C11 120.6(5) . . ?
N3 C10 C9 115.8(4) . . ?
C11 C10 C9 123.5(5) . . ?
N4 C11 C10 122.5(5) . . ?
N4 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N4 C12 C13 122.7(5) . . ?
N4 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N3 C13 C12 121.0(5) . . ?
N3 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 124.0(5) . . ?
O3 C15 C14 117.2(5) . . ?
C16 C15 C14 118.8(5) . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O4 C17 C16 127.9(5) . . ?
O4 C17 C18 113.6(5) . . ?
C16 C17 C18 118.4(5) . . ?
F3 C18 F1 109.9(7) . . ?
F3 C18 F2 105.1(6) . . ?
F1 C18 F2 104.3(5) . . ?
F3 C18 C17 112.1(5) . . ?
F1 C18 C17 112.1(5) . . ?
F2 C18 C17 112.8(6) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C7 N1 N2 C9 167.8(4) . . . . ?
Dy1 N1 N2 C9 -18.7(5) 2_565 . . . ?
Dy1 O1 C1 C2 178.3(4) 2_565 . . . ?
Dy1 O1 C1 C6 -1.3(8) 2_565 . . . ?
O1 C1 C2 C3 180.0(5) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C2 C3 C4 C8 -177.4(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C8 C4 C5 C6 177.5(5) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C6 C7 178.7(5) . . . . ?
O1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
O1 C1 C6 C7 0.6(8) . . . . ?
C2 C1 C6 C7 -179.0(5) . . . . ?
N2 N1 C7 C6 176.9(4) . . . . ?
Dy1 N1 C7 C6 4.7(7) 2_565 . . . ?
C5 C6 C7 N1 177.8(5) . . . . ?
C1 C6 C7 N1 -2.7(8) . . . . ?
N1 N2 C9 O2 -6.3(6) . . . . ?
N1 N2 C9 C10 169.7(4) . . . . ?
Dy1 O2 C9 N2 179.0(3) . . . . ?
Dy1 O2 C9 N2 29.3(6) 2_565 . . . ?
Dy1 O2 C9 C10 2.8(6) . . . . ?
Dy1 O2 C9 C10 -146.9(3) 2_565 . . . ?
C13 N3 C10 C11 0.1(7) . . . . ?
Dy1 N3 C10 C11 177.6(4) . . . . ?
C13 N3 C10 C9 178.0(4) . . . . ?
Dy1 N3 C10 C9 -4.6(5) . . . . ?
N2 C9 C10 N3 -174.9(4) . . . . ?
O2 C9 C10 N3 1.6(6) . . . . ?
N2 C9 C10 C11 2.9(7) . . . . ?
O2 C9 C10 C11 179.4(4) . . . . ?
C12 N4 C11 C10 -0.9(8) . . . . ?
N3 C10 C11 N4 1.4(8) . . . . ?
C9 C10 C11 N4 -176.3(5) . . . . ?
C11 N4 C12 C13 -1.1(8) . . . . ?
C10 N3 C13 C12 -2.0(7) . . . . ?
Dy1 N3 C13 C12 -179.3(4) . . . . ?
N4 C12 C13 N3 2.6(8) . . . . ?
Dy1 O3 C15 C16 -9.3(9) . . . . ?
Dy1 O3 C15 C14 171.5(4) . . . . ?
O3 C15 C16 C17 -1.1(9) . . . . ?
C14 C15 C16 C17 178.1(5) . . . . ?
Dy1 O4 C17 C16 1.9(9) . . . . ?
Dy1 O4 C17 C18 -179.6(4) . . . . ?
C15 C16 C17 O4 4.8(10) . . . . ?
C15 C16 C17 C18 -173.7(5) . . . . ?
O4 C17 C18 F3 -91.2(7) . . . . ?
C16 C17 C18 F3 87.4(8) . . . . ?
O4 C17 C18 F1 33.0(8) . . . . ?
C16 C17 C18 F1 -148.4(6) . . . . ?
O4 C17 C18 F2 150.4(5) . . . . ?
C16 C17 C18 F2 -30.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19B F3 0.98 2.56 3.235(8) 126.4 2_565 yes
C12 H12 N4 0.95 2.52 3.219(7) 130.6 2_664 yes
C11 H11 O6 0.95 2.45 3.386(7) 166.8 2_665 yes
O6 H6 N2 0.84 2.06 2.887(5) 168.1 2_665 yes
O5 H5 O6 0.95 2.18 2.777(5) 119.5 2_565 yes
O5 H5 O4 0.95 2.65 3.275(5) 123.7 2_565 yes
C19 H19B F3 0.98 2.56 3.235(8) 126.4 2_565 yes
C12 H12 N4 0.95 2.52 3.219(7) 130.6 2_664 yes
C11 H11 O6 0.95 2.45 3.386(7) 166.8 2_665 yes
O6 H6 N2 0.84 2.06 2.887(5) 168.1 2_665 yes
O5 H5 O6 0.95 2.18 2.777(5) 119.5 2_565 yes
O5 H5 O4 0.95 2.65 3.275(5) 123.7 2_565 yes

_refine_diff_density_max         1.326
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.239

####################################################################### 
# 
# 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_R20180914C1
_database_code_depnum_ccdc_archive 'CCDC 1939924'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 Er2 N8 O10'
_chemical_formula_weight         1353.58

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'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.064(4)
_cell_length_b                   9.869(2)
_cell_length_c                   24.538(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5343.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    368
_cell_measurement_theta_min      1.2409
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.187
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8696
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            48605
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4681
_reflns_number_gt                3650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+3.0439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4681
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.97981(2) 0.63001(2) 0.55840(2) 0.02232(12) Uani 1 1 d . . . . .
O1 O 0.99496(17) 0.5949(4) 0.46368(15) 0.0227(9) Uani 1 1 d . . . . .
O2 O 1.00455(19) 0.8112(4) 0.60552(16) 0.0314(10) Uani 1 1 d . . . . .
O3 O 0.90697(18) 0.6415(4) 0.62569(16) 0.0333(10) Uani 1 1 d . . . . .
O4 O 0.88779(16) 0.5583(4) 0.52191(16) 0.0269(9) Uani 1 1 d . . . . .
O5 O 1.08427(18) 0.6536(4) 0.54402(17) 0.0344(10) Uani 1 1 d . . . . .
H5 H 1.099299 0.594335 0.516679 0.041 Uiso 1 1 calc R U . . .
N1 N 0.9718(2) 0.5044(5) 0.36448(19) 0.0265(11) Uani 1 1 d . . . . .
N2 N 0.9110(3) 0.6616(5) 0.2872(2) 0.0431(14) Uani 1 1 d . . . . .
N3 N 0.9435(2) 0.7950(4) 0.44589(18) 0.0227(10) Uani 1 1 d . . . . .
N4 N 0.9530(2) 0.8187(5) 0.50195(18) 0.0243(11) Uani 1 1 d . . . . .
C1 C 0.9570(3) 0.4545(7) 0.3154(2) 0.0374(16) Uani 1 1 d . . . . .
H1 H 0.967652 0.363892 0.306577 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9265(3) 0.5321(7) 0.2776(3) 0.0464(18) Uani 1 1 d . . . . .
H2 H 0.916143 0.492648 0.243589 0.056 Uiso 1 1 calc R U . . .
C3 C 0.9258(3) 0.7091(6) 0.3358(2) 0.0329(15) Uani 1 1 d . . . . .
H3 H 0.915963 0.800483 0.344188 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9549(2) 0.6324(5) 0.3751(2) 0.0237(12) Uani 1 1 d . . . . .
C5 C 0.9661(2) 0.6798(6) 0.4317(2) 0.0220(12) Uani 1 1 d . . . . .
C6 C 0.9374(3) 0.9389(6) 0.5168(2) 0.0266(13) Uani 1 1 d . . . . .
H6 H 0.923005 0.999155 0.489510 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9403(3) 0.9889(6) 0.5728(2) 0.0288(13) Uani 1 1 d . . . . .
C8 C 0.9745(3) 0.9228(6) 0.6142(3) 0.0283(14) Uani 1 1 d . . . . .
C9 C 0.9752(3) 0.9884(6) 0.6655(3) 0.0351(15) Uani 1 1 d . . . . .
H9 H 0.998913 0.950648 0.694015 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9430(3) 1.1044(6) 0.6754(3) 0.0376(15) Uani 1 1 d . . . . .
H10 H 0.943845 1.142486 0.710957 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9089(3) 1.1685(6) 0.6350(3) 0.0331(14) Uani 1 1 d . . . . .
C12 C 0.9093(3) 1.1098(6) 0.5841(3) 0.0315(14) Uani 1 1 d . . . . .
H12 H 0.887671 1.152949 0.555435 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8745(3) 1.2984(6) 0.6456(3) 0.0439(18) Uani 1 1 d . . . . .
H13A H 0.903206 1.373619 0.649167 0.066 Uiso 1 1 calc R U . . .
H13B H 0.851086 1.289447 0.679350 0.066 Uiso 1 1 calc R U . . .
H13C H 0.846888 1.316309 0.615143 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8553(4) 0.7580(7) 0.7186(3) 0.0497(19) Uani 1 1 d . . . . .
H14 H 0.892791 0.795621 0.707017 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8339(5) 0.7872(8) 0.7704(3) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.855793 0.844994 0.794292 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7794(4) 0.7291(9) 0.7863(3) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.763940 0.747935 0.821578 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7472(4) 0.6451(9) 0.7522(3) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.710296 0.605732 0.764167 0.085 Uiso 1 1 calc R U . . .
C18 C 0.7686(3) 0.6185(8) 0.7010(3) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.746159 0.561128 0.677338 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8231(3) 0.6748(6) 0.6832(3) 0.0387(16) Uani 1 1 d . . . . .
C20 C 0.8502(3) 0.6431(6) 0.6282(2) 0.0312(14) Uani 1 1 d . . . . .
C21 C 0.8108(3) 0.6145(6) 0.5847(2) 0.0325(14) Uani 1 1 d . . . . .
H21 H 0.768399 0.624625 0.589979 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8319(3) 0.5717(6) 0.5342(3) 0.0283(14) Uani 1 1 d . . . . .
C23 C 0.7884(3) 0.5322(6) 0.4908(3) 0.0300(14) Uani 1 1 d . . . . .
C24 C 0.7362(3) 0.4548(6) 0.5025(3) 0.0459(19) Uani 1 1 d . . . . .
H24 H 0.726201 0.432308 0.539019 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7001(3) 0.4124(8) 0.4604(4) 0.057(2) Uani 1 1 d . . . . .
H25 H 0.665845 0.357200 0.468062 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7118(3) 0.4469(8) 0.4088(4) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.685321 0.417423 0.380663 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7629(3) 0.5263(7) 0.3953(3) 0.0494(19) Uani 1 1 d . . . . .
H27 H 0.770860 0.551293 0.358578 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8010(3) 0.5666(6) 0.4370(3) 0.0349(15) Uani 1 1 d . . . . .
H28 H 0.836153 0.618342 0.428848 0.042 Uiso 1 1 calc R U . . .
C29 C 1.1308(3) 0.7381(6) 0.5674(3) 0.0385(16) Uani 1 1 d . . . . .
H29A H 1.112685 0.822225 0.580965 0.058 Uiso 1 1 calc R U . . .
H29B H 1.161183 0.759490 0.539552 0.058 Uiso 1 1 calc R U . . .
H29C H 1.150310 0.689950 0.597652 0.058 Uiso 1 1 calc R U . . .


_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
Er1 O2 2.198(4) . ?
Er1 O3 2.307(4) . ?
Er1 O4 2.329(4) . ?
Er1 O5 2.343(4) . ?
Er1 O1 2.351(4) 5_766 ?
Er1 O1 2.373(4) . ?
Er1 N4 2.395(5) . ?
Er1 N1 2.545(5) 5_766 ?
Er1 Er1 3.9487(7) 5_766 ?
O1 C5 1.313(7) . ?
O2 C8 1.303(7) . ?
O3 C20 1.255(7) . ?
O4 C22 1.276(7) . ?
O5 C29 1.443(7) . ?
O5 H5 0.9500 . ?
N1 C1 1.341(7) . ?
N1 C4 1.342(7) . ?
N2 C3 1.322(7) . ?
N2 C2 1.344(8) . ?
N3 C5 1.289(7) . ?
N3 N4 1.411(6) . ?
N4 C6 1.289(7) . ?
C1 C2 1.378(9) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.384(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.486(7) . ?
C6 C7 1.461(8) . ?
C6 H6 0.9500 . ?
C7 C12 1.404(8) . ?
C7 C8 1.424(8) . ?
C8 C9 1.415(8) . ?
C9 C10 1.370(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(8) . ?
C11 C13 1.512(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.388(9) . ?
C14 C19 1.390(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.507(8) . ?
C20 C21 1.405(8) . ?
C21 C22 1.390(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.485(8) . ?
C23 C28 1.391(8) . ?
C23 C24 1.412(8) . ?
C24 C25 1.369(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.337(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O2 Er1 O3 75.90(15) . . ?
O2 Er1 O4 131.75(14) . . ?
O3 Er1 O4 71.51(14) . . ?
O2 Er1 O5 75.76(15) . . ?
O3 Er1 O5 142.00(14) . . ?
O4 Er1 O5 146.08(13) . . ?
O2 Er1 O1 146.12(14) . 5_766 ?
O3 Er1 O1 112.11(13) . 5_766 ?
O4 Er1 O1 80.26(13) . 5_766 ?
O5 Er1 O1 80.00(13) . 5_766 ?
O2 Er1 O1 126.79(14) . . ?
O3 Er1 O1 143.72(14) . . ?
O4 Er1 O1 72.66(13) . . ?
O5 Er1 O1 74.25(13) . . ?
O1 Er1 O1 66.61(15) 5_766 . ?
O2 Er1 N4 74.51(15) . . ?
O3 Er1 N4 101.76(15) . . ?
O4 Er1 N4 78.41(15) . . ?
O5 Er1 N4 94.49(15) . . ?
O1 Er1 N4 131.23(14) 5_766 . ?
O1 Er1 N4 65.29(14) . . ?
O2 Er1 N1 85.91(14) . 5_766 ?
O3 Er1 N1 77.61(15) . 5_766 ?
O4 Er1 N1 119.52(14) . 5_766 ?
O5 Er1 N1 75.61(14) . 5_766 ?
O1 Er1 N1 65.18(14) 5_766 5_766 ?
O1 Er1 N1 126.36(14) . 5_766 ?
N4 Er1 N1 159.82(15) . 5_766 ?
O2 Er1 Er1 148.69(11) . 5_766 ?
O3 Er1 Er1 135.13(10) . 5_766 ?
O4 Er1 Er1 73.75(9) . 5_766 ?
O5 Er1 Er1 74.54(9) . 5_766 ?
O1 Er1 Er1 33.48(9) 5_766 5_766 ?
O1 Er1 Er1 33.13(9) . 5_766 ?
N4 Er1 Er1 98.12(11) . 5_766 ?
N1 Er1 Er1 96.11(11) 5_766 5_766 ?
C5 O1 Er1 125.4(3) . 5_766 ?
C5 O1 Er1 115.1(3) . . ?
Er1 O1 Er1 113.38(15) 5_766 . ?
C8 O2 Er1 130.3(4) . . ?
C20 O3 Er1 137.0(4) . . ?
C22 O4 Er1 136.0(4) . . ?
C29 O5 Er1 134.3(4) . . ?
C29 O5 H5 112.9 . . ?
Er1 O5 H5 112.9 . . ?
C1 N1 C4 116.8(5) . . ?
C1 N1 Er1 125.3(4) . 5_766 ?
C4 N1 Er1 117.6(4) . 5_766 ?
C3 N2 C2 115.6(5) . . ?
C5 N3 N4 110.6(4) . . ?
C6 N4 N3 112.9(4) . . ?
C6 N4 Er1 128.2(4) . . ?
N3 N4 Er1 118.1(3) . . ?
N1 C1 C2 121.3(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N2 C2 C1 122.4(6) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 123.3(6) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N1 C4 C3 120.6(5) . . ?
N1 C4 C5 115.5(5) . . ?
C3 C4 C5 123.7(5) . . ?
N3 C5 O1 126.0(5) . . ?
N3 C5 C4 117.8(5) . . ?
O1 C5 C4 116.0(5) . . ?
N4 C6 C7 124.4(5) . . ?
N4 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C12 C7 C8 120.5(5) . . ?
C12 C7 C6 116.8(5) . . ?
C8 C7 C6 122.7(5) . . ?
O2 C8 C9 121.8(5) . . ?
O2 C8 C7 122.7(5) . . ?
C9 C8 C7 115.5(5) . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 122.2(6) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 116.7(5) . . ?
C12 C11 C13 121.1(6) . . ?
C10 C11 C13 122.2(6) . . ?
C11 C12 C7 122.7(6) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.4(8) . . ?
C15 C14 H14 119.3 . . ?
C19 C14 H14 119.3 . . ?
C16 C15 C14 117.8(8) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 C15 121.7(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.7(6) . . ?
C14 C19 C20 118.6(6) . . ?
C18 C19 C20 122.6(6) . . ?
O3 C20 C21 125.3(5) . . ?
O3 C20 C19 116.3(6) . . ?
C21 C20 C19 118.5(6) . . ?
C22 C21 C20 122.1(5) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
O4 C22 C21 124.5(5) . . ?
O4 C22 C23 115.4(5) . . ?
C21 C22 C23 120.1(5) . . ?
C28 C23 C24 119.2(6) . . ?
C28 C23 C22 119.1(5) . . ?
C24 C23 C22 121.7(6) . . ?
C25 C24 C23 119.2(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 121.6(7) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 121.2(7) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 118.1(7) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C5 N3 N4 C6 172.6(5) . . . . ?
C5 N3 N4 Er1 -16.6(6) . . . . ?
C4 N1 C1 C2 0.9(9) . . . . ?
Er1 N1 C1 C2 174.7(5) 5_766 . . . ?
C3 N2 C2 C1 -1.3(10) . . . . ?
N1 C1 C2 N2 1.1(11) . . . . ?
C2 N2 C3 C4 -0.5(10) . . . . ?
C1 N1 C4 C3 -2.6(8) . . . . ?
Er1 N1 C4 C3 -177.0(4) 5_766 . . . ?
C1 N1 C4 C5 173.7(5) . . . . ?
Er1 N1 C4 C5 -0.7(6) 5_766 . . . ?
N2 C3 C4 N1 2.6(9) . . . . ?
N2 C3 C4 C5 -173.4(6) . . . . ?
N4 N3 C5 O1 -0.9(8) . . . . ?
N4 N3 C5 C4 174.2(5) . . . . ?
Er1 O1 C5 N3 168.2(4) 5_766 . . . ?
Er1 O1 C5 N3 17.7(7) . . . . ?
Er1 O1 C5 C4 -6.9(7) 5_766 . . . ?
Er1 O1 C5 C4 -157.5(4) . . . . ?
N1 C4 C5 N3 -171.0(5) . . . . ?
C3 C4 C5 N3 5.1(8) . . . . ?
N1 C4 C5 O1 4.6(7) . . . . ?
C3 C4 C5 O1 -179.3(5) . . . . ?
N3 N4 C6 C7 177.7(5) . . . . ?
Er1 N4 C6 C7 8.1(8) . . . . ?
N4 C6 C7 C12 -166.1(6) . . . . ?
N4 C6 C7 C8 16.2(9) . . . . ?
Er1 O2 C8 C9 140.8(5) . . . . ?
Er1 O2 C8 C7 -41.2(8) . . . . ?
C12 C7 C8 O2 -179.2(6) . . . . ?
C6 C7 C8 O2 -1.5(9) . . . . ?
C12 C7 C8 C9 -1.0(9) . . . . ?
C6 C7 C8 C9 176.6(5) . . . . ?
O2 C8 C9 C10 -178.9(6) . . . . ?
C7 C8 C9 C10 2.9(9) . . . . ?
C8 C9 C10 C11 -2.3(10) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C9 C10 C11 C13 -178.5(6) . . . . ?
C10 C11 C12 C7 2.2(10) . . . . ?
C13 C11 C12 C7 -179.6(6) . . . . ?
C8 C7 C12 C11 -1.5(9) . . . . ?
C6 C7 C12 C11 -179.4(6) . . . . ?
C19 C14 C15 C16 0.8(12) . . . . ?
C14 C15 C16 C17 0.1(13) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C15 C14 C19 C18 -1.0(11) . . . . ?
C15 C14 C19 C20 -177.7(6) . . . . ?
C17 C18 C19 C14 0.3(11) . . . . ?
C17 C18 C19 C20 176.9(7) . . . . ?
Er1 O3 C20 C21 11.4(9) . . . . ?
Er1 O3 C20 C19 -170.4(4) . . . . ?
C14 C19 C20 O3 29.7(8) . . . . ?
C18 C19 C20 O3 -146.9(6) . . . . ?
C14 C19 C20 C21 -152.0(6) . . . . ?
C18 C19 C20 C21 31.4(9) . . . . ?
O3 C20 C21 C22 4.4(10) . . . . ?
C19 C20 C21 C22 -173.8(5) . . . . ?
Er1 O4 C22 C21 -16.0(9) . . . . ?
Er1 O4 C22 C23 166.7(4) . . . . ?
C20 C21 C22 O4 -2.1(9) . . . . ?
C20 C21 C22 C23 175.1(5) . . . . ?
O4 C22 C23 C28 -40.6(8) . . . . ?
C21 C22 C23 C28 142.0(6) . . . . ?
O4 C22 C23 C24 136.2(6) . . . . ?
C21 C22 C23 C24 -41.3(8) . . . . ?
C28 C23 C24 C25 1.7(9) . . . . ?
C22 C23 C24 C25 -175.0(6) . . . . ?
C23 C24 C25 C26 -2.5(11) . . . . ?
C24 C25 C26 C27 1.4(12) . . . . ?
C25 C26 C27 C28 0.6(11) . . . . ?
C26 C27 C28 C23 -1.4(10) . . . . ?
C24 C23 C28 C27 0.3(9) . . . . ?
C22 C23 C28 C27 177.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O4 0.95 1.80 2.715(5) 160.3 5_766 yes
C29 H29A O2 0.98 2.46 3.027(8) 116.2 . yes

_refine_diff_density_max         1.859
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1939929'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 Cl4 Dy2 F6 N8 O10 S2'
_chemical_formula_weight         1507.76

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.583(2)
_cell_length_b                   11.808(2)
_cell_length_c                   12.599(3)
_cell_angle_alpha                113.07(3)
_cell_angle_beta                 104.13(3)
_cell_angle_gamma                102.28(3)
_cell_volume                     1318.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4088
_cell_measurement_theta_min      1.8866
_cell_measurement_theta_max      27.8505

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.180
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8529
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12858
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4626
_reflns_number_gt                4345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²+6.1919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0074(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4626
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.29570(3) 0.40565(3) 0.91143(3) 0.01364(18) Uani 1 1 d . . . . .
S1 S -0.1664(2) 0.2432(3) 0.56494(19) 0.0382(5) Uani 1 1 d . . . . .
F1 F 0.3741(5) 0.0635(5) 0.4806(4) 0.0401(13) Uani 1 1 d . . . . .
F2 F 0.5029(6) 0.2643(6) 0.5609(5) 0.0506(15) Uani 1 1 d . . . . .
F3 F 0.5263(6) 0.1577(6) 0.6645(5) 0.0499(15) Uani 1 1 d . . . . .
O1 O 0.5131(5) 0.4033(4) 1.0194(4) 0.0157(10) Uani 1 1 d . . . . .
O2 O 0.0944(5) 0.3400(5) 0.9279(5) 0.0212(11) Uani 1 1 d . . . . .
O3 O 0.1235(5) 0.3181(5) 0.7118(5) 0.0253(11) Uani 1 1 d . . . . .
O4 O 0.3876(5) 0.3110(5) 0.7578(4) 0.0199(10) Uani 1 1 d . . . . .
O5 O 0.3364(5) 0.5378(5) 1.1272(5) 0.0215(11) Uani 1 1 d . . . . .
H5 H 0.387670 0.628889 1.164798 0.026 Uiso 1 1 calc R U . . .
N1 N 0.7662(6) 0.3994(6) 1.0969(5) 0.0182(12) Uani 1 1 d . . . . .
N2 N 0.8178(6) 0.1860(6) 1.1153(6) 0.0233(13) Uani 1 1 d . . . . .
N3 N 0.4138(6) 0.1888(6) 0.9795(6) 0.0180(12) Uani 1 1 d . . . . .
N4 N 0.2885(6) 0.2120(5) 0.9424(5) 0.0145(11) Uani 1 1 d . . . . .
C1 C 0.8946(7) 0.4004(7) 1.1352(7) 0.0211(15) Uani 1 1 d . . . . .
H1 H 0.970536 0.474887 1.156204 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9194(8) 0.2925(8) 1.1449(7) 0.0258(16) Uani 1 1 d . . . . .
H2 H 1.012580 0.296163 1.173892 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6899(8) 0.1854(7) 1.0746(7) 0.0203(15) Uani 1 1 d . . . . .
H3 H 0.614679 0.110094 1.053111 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6601(7) 0.2892(7) 1.0619(6) 0.0182(14) Uani 1 1 d . . . . .
C5 C 0.5200(7) 0.2932(6) 1.0171(6) 0.0153(13) Uani 1 1 d . . . . .
C6 C 0.1823(7) 0.1183(7) 0.9249(6) 0.0177(14) Uani 1 1 d . . . . .
H6 H 0.198918 0.047840 0.937739 0.021 Uiso 1 1 calc R U . . .
C7 C 0.0393(7) 0.1150(7) 0.8869(7) 0.0182(14) Uani 1 1 d . . . . .
C8 C 0.0035(7) 0.2246(7) 0.8891(6) 0.0168(14) Uani 1 1 d . . . . .
C9 C -0.1396(7) 0.2037(8) 0.8490(7) 0.0235(16) Uani 1 1 d . . . . .
H9 H -0.168786 0.273870 0.847030 0.028 Uiso 1 1 calc R U . . .
C10 C -0.2374(7) 0.0878(8) 0.8131(7) 0.0227(16) Uani 1 1 d . . . . .
H10 H -0.332411 0.080178 0.787405 0.027 Uiso 1 1 calc R U . . .
C11 C -0.2045(7) -0.0215(7) 0.8121(7) 0.0208(15) Uani 1 1 d . . . . .
C12 C -0.0644(7) -0.0031(7) 0.8509(6) 0.0177(14) Uani 1 1 d . . . . .
H12 H -0.037079 -0.073937 0.853318 0.021 Uiso 1 1 calc R U . . .
C13 C -0.3136(8) -0.1494(8) 0.7726(8) 0.0321(19) Uani 1 1 d . . . . .
H13A H -0.268847 -0.209310 0.787281 0.048 Uiso 1 1 calc R U . . .
H13B H -0.368959 -0.188319 0.684260 0.048 Uiso 1 1 calc R U . . .
H13C H -0.374088 -0.134143 0.820577 0.048 Uiso 1 1 calc R U . . .
C14 C -0.2892(9) 0.1543(10) 0.4201(8) 0.040(2) Uani 1 1 d . . . . .
H14 H -0.381681 0.154503 0.400599 0.048 Uiso 1 1 calc R U . . .
C15 C -0.2426(8) 0.0833(9) 0.3355(8) 0.0336(19) Uani 1 1 d . . . . .
H15 H -0.297717 0.029369 0.250105 0.040 Uiso 1 1 calc R U . . .
C16 C -0.1008(8) 0.0987(8) 0.3892(7) 0.0285(17) Uani 1 1 d . . . . .
H16 H -0.051020 0.054602 0.344123 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0447(8) 0.1851(7) 0.5140(7) 0.0226(15) Uani 1 1 d . . . . .
C18 C 0.0972(7) 0.2340(7) 0.6057(6) 0.0198(15) Uani 1 1 d . . . . .
C19 C 0.1961(8) 0.1803(7) 0.5660(7) 0.0255(16) Uani 1 1 d . . . . .
H19 H 0.167267 0.111741 0.483924 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3294(7) 0.2245(6) 0.6420(6) 0.0169(14) Uani 1 1 d . . . . .
C21 C 0.4327(8) 0.1772(8) 0.5858(7) 0.0297(18) Uani 1 1 d . . . . .
C22 C 0.2881(9) 0.4875(9) 1.2017(7) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.197400 0.417630 1.151083 0.056 Uiso 1 1 calc R U . . .
H22B H 0.279273 0.558172 1.270352 0.056 Uiso 1 1 calc R U . . .
H22C H 0.354465 0.452094 1.234811 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3811(5) 0.5647(5) 0.6521(5) 0.1100(15) Uani 1 1 d . . . . .
Cl2 Cl 0.1343(7) 0.4220(5) 0.4343(4) 0.140(2) Uani 1 1 d . . . . .
C23 C 0.1997(18) 0.5322(15) 0.5914(14) 0.085(4) Uani 1 1 d . . . . .
H23A H 0.152684 0.494803 0.635212 0.102 Uiso 1 1 calc R U . . .
H23B H 0.182304 0.614792 0.603728 0.102 Uiso 1 1 calc R U . . .


_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 O2 2.196(5) . ?
Dy1 O1 2.366(5) 2_667 ?
Dy1 O4 2.372(5) . ?
Dy1 O3 2.375(5) . ?
Dy1 O1 2.382(4) . ?
Dy1 O5 2.414(5) . ?
Dy1 N4 2.455(6) . ?
Dy1 N1 2.556(6) 2_667 ?
Dy1 Dy1 3.992(2) 2_667 ?
S1 C14 1.698(9) . ?
S1 C17 1.726(8) . ?
F1 C21 1.339(9) . ?
F2 C21 1.323(11) . ?
F3 C21 1.346(10) . ?
O1 C5 1.308(8) . ?
O2 C8 1.309(8) . ?
O3 C18 1.229(9) . ?
O4 C20 1.296(8) . ?
O5 C22 1.428(9) . ?
O5 H5 0.9500 . ?
N1 C1 1.322(9) . ?
N1 C4 1.356(9) . ?
N2 C2 1.318(10) . ?
N2 C3 1.323(10) . ?
N3 C5 1.303(9) . ?
N3 N4 1.415(8) . ?
N4 C6 1.302(9) . ?
C1 C2 1.398(11) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.386(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.470(10) . ?
C6 C7 1.458(9) . ?
C6 H6 0.9500 . ?
C7 C12 1.402(10) . ?
C7 C8 1.416(10) . ?
C8 C9 1.407(10) . ?
C9 C10 1.354(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(10) . ?
C11 C13 1.500(10) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.346(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.426(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.477(10) . ?
C18 C19 1.428(11) . ?
C19 C20 1.347(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.529(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1 C23 1.777(17) . ?
Cl2 C23 1.737(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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 O1 141.94(17) . 2_667 ?
O2 Dy1 O4 132.31(18) . . ?
O1 Dy1 O4 83.69(17) 2_667 . ?
O2 Dy1 O3 73.33(19) . . ?
O1 Dy1 O3 118.55(17) 2_667 . ?
O4 Dy1 O3 70.48(17) . . ?
O2 Dy1 O1 128.07(18) . . ?
O1 Dy1 O1 65.54(18) 2_667 . ?
O4 Dy1 O1 74.31(17) . . ?
O3 Dy1 O1 143.53(17) . . ?
O2 Dy1 O5 75.74(18) . . ?
O1 Dy1 O5 74.65(17) 2_667 . ?
O4 Dy1 O5 148.34(17) . . ?
O3 Dy1 O5 140.50(17) . . ?
O1 Dy1 O5 75.78(17) . . ?
O2 Dy1 N4 74.09(18) . . ?
O1 Dy1 N4 129.45(16) 2_667 . ?
O4 Dy1 N4 85.16(18) . . ?
O3 Dy1 N4 103.40(19) . . ?
O1 Dy1 N4 63.96(16) . . ?
O5 Dy1 N4 90.97(18) . . ?
O2 Dy1 N1 87.10(18) . 2_667 ?
O1 Dy1 N1 64.59(17) 2_667 2_667 ?
O4 Dy1 N1 111.52(18) . 2_667 ?
O3 Dy1 N1 74.69(19) . 2_667 ?
O1 Dy1 N1 128.55(17) . 2_667 ?
O5 Dy1 N1 79.83(18) . 2_667 ?
N4 Dy1 N1 160.7(2) . 2_667 ?
O2 Dy1 Dy1 146.56(14) . 2_667 ?
O1 Dy1 Dy1 32.89(11) 2_667 2_667 ?
O4 Dy1 Dy1 76.91(12) . 2_667 ?
O3 Dy1 Dy1 139.73(13) . 2_667 ?
O1 Dy1 Dy1 32.65(11) . 2_667 ?
O5 Dy1 Dy1 72.34(12) . 2_667 ?
N4 Dy1 Dy1 96.59(13) . 2_667 ?
N1 Dy1 Dy1 96.75(14) 2_667 2_667 ?
C14 S1 C17 91.4(4) . . ?
C5 O1 Dy1 126.0(4) . 2_667 ?
C5 O1 Dy1 118.5(4) . . ?
Dy1 O1 Dy1 114.46(17) 2_667 . ?
C8 O2 Dy1 133.7(4) . . ?
C18 O3 Dy1 137.9(5) . . ?
C20 O4 Dy1 132.4(4) . . ?
C22 O5 Dy1 124.0(5) . . ?
C22 O5 H5 118.0 . . ?
Dy1 O5 H5 118.0 . . ?
C1 N1 C4 118.3(6) . . ?
C1 N1 Dy1 124.2(5) . 2_667 ?
C4 N1 Dy1 117.5(4) . 2_667 ?
C2 N2 C3 116.5(6) . . ?
C5 N3 N4 110.1(5) . . ?
C6 N4 N3 111.2(5) . . ?
C6 N4 Dy1 129.6(5) . . ?
N3 N4 Dy1 119.1(4) . . ?
N1 C1 C2 120.4(7) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
N2 C2 C1 122.3(7) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 C4 123.3(7) . . ?
N2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
N1 C4 C3 119.1(6) . . ?
N1 C4 C5 115.6(6) . . ?
C3 C4 C5 125.3(6) . . ?
N3 C5 O1 125.5(6) . . ?
N3 C5 C4 118.3(6) . . ?
O1 C5 C4 116.3(6) . . ?
N4 C6 C7 124.0(6) . . ?
N4 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C12 C7 C8 120.3(6) . . ?
C12 C7 C6 116.4(6) . . ?
C8 C7 C6 123.3(6) . . ?
O2 C8 C9 120.4(6) . . ?
O2 C8 C7 123.9(6) . . ?
C9 C8 C7 115.6(6) . . ?
C10 C9 C8 122.7(7) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 122.8(7) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 115.4(6) . . ?
C12 C11 C13 122.1(7) . . ?
C10 C11 C13 122.4(7) . . ?
C11 C12 C7 123.2(7) . . ?
C11 C12 H12 118.4 . . ?
C7 C12 H12 118.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S1 113.4(7) . . ?
C15 C14 H14 123.3 . . ?
S1 C14 H14 123.3 . . ?
C14 C15 C16 112.1(8) . . ?
C14 C15 H15 123.9 . . ?
C16 C15 H15 123.9 . . ?
C17 C16 C15 112.0(7) . . ?
C17 C16 H16 124.0 . . ?
C15 C16 H16 124.0 . . ?
C16 C17 C18 131.1(7) . . ?
C16 C17 S1 111.2(6) . . ?
C18 C17 S1 117.7(5) . . ?
O3 C18 C19 123.6(7) . . ?
O3 C18 C17 118.4(7) . . ?
C19 C18 C17 118.0(6) . . ?
C20 C19 C18 121.7(7) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O4 C20 C19 129.0(7) . . ?
O4 C20 C21 113.0(6) . . ?
C19 C20 C21 117.9(6) . . ?
F2 C21 F1 106.9(7) . . ?
F2 C21 F3 107.1(7) . . ?
F1 C21 F3 105.9(7) . . ?
F2 C21 C20 111.4(7) . . ?
F1 C21 C20 114.0(6) . . ?
F3 C21 C20 111.1(6) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl2 C23 Cl1 109.1(9) . . ?
Cl2 C23 H23A 109.9 . . ?
Cl1 C23 H23A 109.9 . . ?
Cl2 C23 H23B 109.9 . . ?
Cl1 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?

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
C5 N3 N4 C6 -169.0(6) . . . . ?
C5 N3 N4 Dy1 13.6(7) . . . . ?
C4 N1 C1 C2 -3.2(10) . . . . ?
Dy1 N1 C1 C2 175.5(5) 2_667 . . . ?
C3 N2 C2 C1 0.5(11) . . . . ?
N1 C1 C2 N2 1.0(12) . . . . ?
C2 N2 C3 C4 0.4(11) . . . . ?
C1 N1 C4 C3 3.9(10) . . . . ?
Dy1 N1 C4 C3 -174.8(5) 2_667 . . . ?
C1 N1 C4 C5 -178.4(6) . . . . ?
Dy1 N1 C4 C5 2.8(8) 2_667 . . . ?
N2 C3 C4 N1 -2.6(11) . . . . ?
N2 C3 C4 C5 180.0(7) . . . . ?
N4 N3 C5 O1 -0.7(9) . . . . ?
N4 N3 C5 C4 178.9(6) . . . . ?
Dy1 O1 C5 N3 179.5(5) 2_667 . . . ?
Dy1 O1 C5 N3 -12.9(9) . . . . ?
Dy1 O1 C5 C4 0.0(8) 2_667 . . . ?
Dy1 O1 C5 C4 167.5(4) . . . . ?
N1 C4 C5 N3 178.5(6) . . . . ?
C3 C4 C5 N3 -4.0(11) . . . . ?
N1 C4 C5 O1 -1.9(9) . . . . ?
C3 C4 C5 O1 175.5(6) . . . . ?
N3 N4 C6 C7 179.7(6) . . . . ?
Dy1 N4 C6 C7 -3.3(10) . . . . ?
N4 C6 C7 C12 168.9(7) . . . . ?
N4 C6 C7 C8 -13.2(11) . . . . ?
Dy1 O2 C8 C9 -143.6(6) . . . . ?
Dy1 O2 C8 C7 38.0(10) . . . . ?
C12 C7 C8 O2 176.1(7) . . . . ?
C6 C7 C8 O2 -1.6(11) . . . . ?
C12 C7 C8 C9 -2.4(10) . . . . ?
C6 C7 C8 C9 179.9(7) . . . . ?
O2 C8 C9 C10 -177.1(7) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C8 C9 C10 C11 -0.4(12) . . . . ?
C9 C10 C11 C12 0.2(11) . . . . ?
C9 C10 C11 C13 179.8(8) . . . . ?
C10 C11 C12 C7 -1.2(11) . . . . ?
C13 C11 C12 C7 179.2(7) . . . . ?
C8 C7 C12 C11 2.4(11) . . . . ?
C6 C7 C12 C11 -179.8(7) . . . . ?
C17 S1 C14 C15 -0.1(8) . . . . ?
S1 C14 C15 C16 1.0(11) . . . . ?
C14 C15 C16 C17 -1.6(12) . . . . ?
C15 C16 C17 C18 -177.7(8) . . . . ?
C15 C16 C17 S1 1.4(9) . . . . ?
C14 S1 C17 C16 -0.8(7) . . . . ?
C14 S1 C17 C18 178.5(7) . . . . ?
Dy1 O3 C18 C19 -17.4(12) . . . . ?
Dy1 O3 C18 C17 162.3(5) . . . . ?
C16 C17 C18 O3 175.6(8) . . . . ?
S1 C17 C18 O3 -3.5(9) . . . . ?
C16 C17 C18 C19 -4.7(12) . . . . ?
S1 C17 C18 C19 176.2(6) . . . . ?
O3 C18 C19 C20 -3.8(12) . . . . ?
C17 C18 C19 C20 176.5(7) . . . . ?
Dy1 O4 C20 C19 15.0(11) . . . . ?
Dy1 O4 C20 C21 -170.2(5) . . . . ?
C18 C19 C20 O4 4.2(12) . . . . ?
C18 C19 C20 C21 -170.3(7) . . . . ?
O4 C20 C21 F2 -77.5(8) . . . . ?
C19 C20 C21 F2 97.9(8) . . . . ?
O4 C20 C21 F1 161.5(6) . . . . ?
C19 C20 C21 F1 -23.2(11) . . . . ?
O4 C20 C21 F3 41.8(9) . . . . ?
C19 C20 C21 F3 -142.8(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C23 H23A O3 0.99 2.61 3.476(16) 145.7 . yes
C22 H22C Cl1 0.98 2.90 3.832(11) 159.2 2_667 yes
C22 H22B F2 0.98 2.51 3.093(10) 118.2 2_667 yes
C22 H22A O2 0.98 2.45 3.075(10) 121.4 . yes
C6 H6 N2 0.95 2.53 3.426(9) 157.7 2_657 yes
C2 H2 Cl2 0.95 2.82 3.303(9) 112.8 1_656 yes
O5 H5 O4 0.95 2.17 2.739(7) 117.2 2_667 yes
O5 H5 F3 0.95 2.37 3.232(8) 150.4 2_667 yes
C23 H23A O3 0.99 2.61 3.476(16) 145.7 . yes
C22 H22C Cl1 0.98 2.90 3.832(11) 159.2 2_667 yes
C22 H22B F2 0.98 2.51 3.093(10) 118.2 2_667 yes
C22 H22A O2 0.98 2.45 3.075(10) 121.4 . yes
C6 H6 N2 0.95 2.53 3.426(9) 157.7 2_657 yes
C2 H2 Cl2 0.95 2.82 3.303(9) 112.8 1_656 yes
O5 H5 O4 0.95 2.17 2.739(7) 117.2 2_667 yes
O5 H5 F3 0.95 2.37 3.232(8) 150.4 2_667 yes
C23 H23A O3 0.99 2.61 3.476(16) 145.7 . yes
C22 H22C Cl1 0.98 2.90 3.832(11) 159.2 2_667 yes
C22 H22B F2 0.98 2.51 3.093(10) 118.2 2_667 yes
C22 H22A O2 0.98 2.45 3.075(10) 121.4 . yes
C6 H6 N2 0.95 2.53 3.426(9) 157.7 2_657 yes
C2 H2 Cl2 0.95 2.82 3.303(9) 112.8 1_656 yes

_refine_diff_density_max         1.499
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.256

####################################################################### 
# 
# 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_R20190331A1
_database_code_depnum_ccdc_archive 'CCDC 1939926'
loop_
_audit_author_name
_audit_author_address
'Yun-juan Wang'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 Lu2 N8 O10'
_chemical_formula_weight         1369.00

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'
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.973(4)
_cell_length_b                   9.826(2)
_cell_length_c                   24.585(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5308.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11766
_cell_measurement_theta_min      1.8973
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.766
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32676
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4680
_reflns_number_gt                4243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1190P)²+42.0398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4680
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Lu1 Lu 0.97986(2) 0.12939(3) 0.94223(2) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.9959(3) 0.0925(6) 1.0356(2) 0.0194(12) Uani 1 1 d . . . . .
O2 O 1.0048(3) 0.3072(6) 0.8944(3) 0.0275(14) Uani 1 1 d . . . . .
O3 O 0.9074(3) 0.1400(6) 0.8755(3) 0.0286(15) Uani 1 1 d . . . . .
O4 O 0.8887(3) 0.0563(6) 0.9789(3) 0.0268(13) Uani 1 1 d . . . . .
O5 O 1.0838(3) 0.1557(7) 0.9564(3) 0.0282(14) Uani 1 1 d . . . . .
H5 H 1.098950 0.098963 0.984577 0.034 Uiso 1 1 calc R U . . .
N1 N 0.9725(3) 0.0006(8) 1.1347(3) 0.0253(17) Uani 1 1 d . . . . .
N2 N 0.9120(4) 0.1604(9) 1.2118(3) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.9438(3) 0.2921(7) 1.0532(3) 0.0226(16) Uani 1 1 d . . . . .
N4 N 0.9528(3) 0.3155(8) 0.9973(3) 0.0209(15) Uani 1 1 d . . . . .
C1 C 0.9584(5) -0.0454(10) 1.1833(4) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.970121 -0.135559 1.192457 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9279(5) 0.0297(10) 1.2214(4) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.917630 -0.010836 1.255231 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9280(5) 0.2096(10) 1.1637(4) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.920119 0.302821 1.156297 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9559(4) 0.1318(8) 1.1235(4) 0.0219(19) Uani 1 1 d . . . . .
C5 C 0.9659(4) 0.1796(9) 1.0688(3) 0.0188(17) Uani 1 1 d . . . . .
C6 C 0.9368(4) 0.4380(9) 0.9820(4) 0.0237(18) Uani 1 1 d . . . . .
H6 H 0.922180 0.498701 1.009070 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9398(4) 0.4870(9) 0.9270(4) 0.0257(19) Uani 1 1 d . . . . .
C8 C 0.9743(4) 0.4196(9) 0.8854(4) 0.0209(18) Uani 1 1 d . . . . .
C9 C 0.9763(4) 0.4824(10) 0.8345(4) 0.032(2) Uani 1 1 d . . . . .
H9 H 1.000731 0.443385 0.806644 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9442(4) 0.5987(9) 0.8235(4) 0.0270(19) Uani 1 1 d . . . . .
H10 H 0.945572 0.634989 0.787737 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9088(5) 0.6675(10) 0.8637(4) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.9092(4) 0.6066(8) 0.9147(4) 0.0254(19) Uani 1 1 d . . . . .
H12 H 0.887035 0.649731 0.943096 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8756(5) 0.7957(10) 0.8526(4) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.849178 0.783529 0.820916 0.057 Uiso 1 1 calc R U . . .
H13B H 0.904893 0.868719 0.845373 0.057 Uiso 1 1 calc R U . . .
H13C H 0.850827 0.819794 0.884357 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8558(6) 0.2555(12) 0.7816(5) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.893618 0.292751 0.792968 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8341(7) 0.2852(13) 0.7298(5) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.855214 0.345869 0.706375 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7807(7) 0.2232(13) 0.7136(5) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.767004 0.234163 0.677200 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7478(6) 0.1475(14) 0.7483(6) 0.062(4) Uani 1 1 d . . . . .
H17 H 0.709104 0.114286 0.737174 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7691(6) 0.1166(13) 0.8005(5) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.746651 0.058247 0.823883 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8236(5) 0.1728(10) 0.8172(4) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.8501(5) 0.1427(8) 0.8725(4) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.8111(4) 0.1155(9) 0.9165(4) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.768619 0.128696 0.911904 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8325(4) 0.0701(8) 0.9665(4) 0.0235(19) Uani 1 1 d . . . . .
C23 C 0.7885(4) 0.0326(8) 1.0103(4) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.7371(4) -0.0443(10) 0.9987(5) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.727827 -0.067996 0.962126 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6992(5) -0.0866(13) 1.0409(7) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.664633 -0.141673 1.033564 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7128(5) -0.0467(12) 1.0940(6) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.685749 -0.071410 1.122544 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7640(5) 0.0270(10) 1.1062(5) 0.044(3) Uani 1 1 d . . . . .
H27 H 0.773432 0.050352 1.142787 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8021(5) 0.0671(10) 1.0635(4) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.837744 0.118462 1.071120 0.041 Uiso 1 1 calc R U . . .
C29 C 1.1289(5) 0.2362(10) 0.9328(4) 0.034(2) Uani 1 1 d . . . . .
H29A H 1.150965 0.182868 0.905440 0.051 Uiso 1 1 calc R U . . .
H29B H 1.157371 0.266845 0.960917 0.051 Uiso 1 1 calc R U . . .
H29C H 1.110150 0.315463 0.915328 0.051 Uiso 1 1 calc R U . . .


_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
Lu1 O2 2.176(6) . ?
Lu1 O3 2.289(7) . ?
Lu1 O1 2.309(6) 5_757 ?
Lu1 O4 2.312(6) . ?
Lu1 O5 2.325(6) . ?
Lu1 O1 2.351(6) . ?
Lu1 N4 2.352(7) . ?
Lu1 N1 2.512(8) 5_757 ?
Lu1 Lu1 3.9139(9) 5_757 ?
O1 C5 1.354(11) . ?
O2 C8 1.311(11) . ?
O3 C20 1.262(12) . ?
O4 C22 1.280(10) . ?
O5 C29 1.395(11) . ?
O5 H5 0.9500 . ?
N1 C1 1.313(12) . ?
N1 C4 1.368(11) . ?
N2 C3 1.325(12) . ?
N2 C2 1.352(13) . ?
N3 C5 1.268(11) . ?
N3 N4 1.406(10) . ?
N4 C6 1.310(12) . ?
C1 C2 1.368(15) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.392(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.440(12) . ?
C6 C7 1.437(12) . ?
C6 H6 0.9500 . ?
C7 C12 1.387(12) . ?
C7 C8 1.435(12) . ?
C8 C9 1.396(13) . ?
C9 C10 1.370(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(13) . ?
C11 C13 1.481(13) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.388(16) . ?
C14 C15 1.393(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.344(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.508(14) . ?
C20 C21 1.406(15) . ?
C21 C22 1.389(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.494(13) . ?
C23 C28 1.384(14) . ?
C23 C24 1.388(12) . ?
C24 C25 1.394(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O2 Lu1 O3 75.6(2) . . ?
O2 Lu1 O1 145.8(2) . 5_757 ?
O3 Lu1 O1 111.9(2) . 5_757 ?
O2 Lu1 O4 132.7(2) . . ?
O3 Lu1 O4 72.0(2) . . ?
O1 Lu1 O4 79.4(2) 5_757 . ?
O2 Lu1 O5 75.2(2) . . ?
O3 Lu1 O5 141.8(2) . . ?
O1 Lu1 O5 81.0(2) 5_757 . ?
O4 Lu1 O5 145.9(2) . . ?
O2 Lu1 O1 127.9(2) . . ?
O3 Lu1 O1 144.2(2) . . ?
O1 Lu1 O1 65.8(2) 5_757 . ?
O4 Lu1 O1 72.6(2) . . ?
O5 Lu1 O1 74.0(2) . . ?
O2 Lu1 N4 75.6(2) . . ?
O3 Lu1 N4 101.6(2) . . ?
O1 Lu1 N4 131.0(2) 5_757 . ?
O4 Lu1 N4 78.3(2) . . ?
O5 Lu1 N4 94.3(2) . . ?
O1 Lu1 N4 66.1(2) . . ?
O2 Lu1 N1 84.0(2) . 5_757 ?
O3 Lu1 N1 76.9(2) . 5_757 ?
O1 Lu1 N1 66.5(2) 5_757 5_757 ?
O4 Lu1 N1 119.8(2) . 5_757 ?
O5 Lu1 N1 76.1(2) . 5_757 ?
O1 Lu1 N1 126.5(2) . 5_757 ?
N4 Lu1 N1 159.2(2) . 5_757 ?
O2 Lu1 Lu1 148.95(18) . 5_757 ?
O3 Lu1 Lu1 135.03(16) . 5_757 ?
O1 Lu1 Lu1 33.22(14) 5_757 5_757 ?
O4 Lu1 Lu1 73.20(15) . 5_757 ?
O5 Lu1 Lu1 75.02(15) . 5_757 ?
O1 Lu1 Lu1 32.55(14) . 5_757 ?
N4 Lu1 Lu1 98.29(17) . 5_757 ?
N1 Lu1 Lu1 97.02(17) 5_757 5_757 ?
C5 O1 Lu1 124.6(5) . 5_757 ?
C5 O1 Lu1 114.7(5) . . ?
Lu1 O1 Lu1 114.2(2) 5_757 . ?
C8 O2 Lu1 129.7(5) . . ?
C20 O3 Lu1 137.5(7) . . ?
C22 O4 Lu1 135.3(6) . . ?
C29 O5 Lu1 134.4(6) . . ?
C29 O5 H5 112.8 . . ?
Lu1 O5 H5 112.8 . . ?
C1 N1 C4 116.5(8) . . ?
C1 N1 Lu1 127.5(6) . 5_757 ?
C4 N1 Lu1 115.9(6) . 5_757 ?
C3 N2 C2 115.7(9) . . ?
C5 N3 N4 112.6(7) . . ?
C6 N4 N3 113.2(7) . . ?
C6 N4 Lu1 128.0(6) . . ?
N3 N4 Lu1 118.1(5) . . ?
N1 C1 C2 123.5(9) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N2 C2 C1 121.3(9) . . ?
N2 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N2 C3 C4 123.4(9) . . ?
N2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
N1 C4 C3 119.4(8) . . ?
N1 C4 C5 117.1(8) . . ?
C3 C4 C5 123.4(8) . . ?
N3 C5 O1 123.7(8) . . ?
N3 C5 C4 120.6(8) . . ?
O1 C5 C4 115.5(8) . . ?
N4 C6 C7 124.6(8) . . ?
N4 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
C12 C7 C8 119.5(8) . . ?
C12 C7 C6 117.8(8) . . ?
C8 C7 C6 122.7(8) . . ?
O2 C8 C9 120.5(8) . . ?
O2 C8 C7 122.6(8) . . ?
C9 C8 C7 116.9(8) . . ?
C10 C9 C8 121.9(9) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 122.7(9) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 114.6(8) . . ?
C12 C11 C13 122.3(9) . . ?
C10 C11 C13 123.0(9) . . ?
C7 C12 C11 124.3(9) . . ?
C7 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.6(11) . . ?
C19 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 117.6(12) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C17 C16 C15 121.3(11) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.5(12) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 118.4(13) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C14 119.3(10) . . ?
C18 C19 C20 121.6(10) . . ?
C14 C19 C20 119.0(9) . . ?
O3 C20 C21 124.0(9) . . ?
O3 C20 C19 116.3(9) . . ?
C21 C20 C19 119.7(9) . . ?
C22 C21 C20 122.5(9) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
O4 C22 C21 124.8(8) . . ?
O4 C22 C23 115.2(8) . . ?
C21 C22 C23 119.9(8) . . ?
C28 C23 C24 120.3(10) . . ?
C28 C23 C22 118.8(8) . . ?
C24 C23 C22 120.8(9) . . ?
C23 C24 C25 119.6(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.1(11) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 121.8(11) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 118.4(11) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C27 120.7(10) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C5 N3 N4 C6 -172.3(8) . . . . ?
C5 N3 N4 Lu1 16.3(9) . . . . ?
C4 N1 C1 C2 1.2(15) . . . . ?
Lu1 N1 C1 C2 -174.3(8) 5_757 . . . ?
C3 N2 C2 C1 -0.2(16) . . . . ?
N1 C1 C2 N2 -2.6(18) . . . . ?
C2 N2 C3 C4 4.1(15) . . . . ?
C1 N1 C4 C3 2.5(13) . . . . ?
Lu1 N1 C4 C3 178.7(7) 5_757 . . . ?
C1 N1 C4 C5 -174.4(8) . . . . ?
Lu1 N1 C4 C5 1.7(10) 5_757 . . . ?
N2 C3 C4 N1 -5.5(15) . . . . ?
N2 C3 C4 C5 171.2(9) . . . . ?
N4 N3 C5 O1 1.1(12) . . . . ?
N4 N3 C5 C4 -173.9(7) . . . . ?
Lu1 O1 C5 N3 -167.5(6) 5_757 . . . ?
Lu1 O1 C5 N3 -17.5(11) . . . . ?
Lu1 O1 C5 C4 7.7(10) 5_757 . . . ?
Lu1 O1 C5 C4 157.8(6) . . . . ?
N1 C4 C5 N3 169.6(8) . . . . ?
C3 C4 C5 N3 -7.2(14) . . . . ?
N1 C4 C5 O1 -5.8(12) . . . . ?
C3 C4 C5 O1 177.4(8) . . . . ?
N3 N4 C6 C7 -178.3(8) . . . . ?
Lu1 N4 C6 C7 -7.8(12) . . . . ?
N4 C6 C7 C12 166.0(9) . . . . ?
N4 C6 C7 C8 -15.8(14) . . . . ?
Lu1 O2 C8 C9 -142.1(7) . . . . ?
Lu1 O2 C8 C7 40.7(12) . . . . ?
C12 C7 C8 O2 179.2(8) . . . . ?
C6 C7 C8 O2 1.1(14) . . . . ?
C12 C7 C8 C9 1.9(13) . . . . ?
C6 C7 C8 C9 -176.2(8) . . . . ?
O2 C8 C9 C10 178.9(9) . . . . ?
C7 C8 C9 C10 -3.7(14) . . . . ?
C8 C9 C10 C11 3.0(15) . . . . ?
C9 C10 C11 C12 -0.4(14) . . . . ?
C9 C10 C11 C13 177.8(10) . . . . ?
C8 C7 C12 C11 0.7(15) . . . . ?
C6 C7 C12 C11 178.9(9) . . . . ?
C10 C11 C12 C7 -1.5(14) . . . . ?
C13 C11 C12 C7 -179.7(9) . . . . ?
C19 C14 C15 C16 -3.6(18) . . . . ?
C14 C15 C16 C17 6(2) . . . . ?
C15 C16 C17 C18 -7(2) . . . . ?
C16 C17 C18 C19 4(2) . . . . ?
C17 C18 C19 C14 -1.2(18) . . . . ?
C17 C18 C19 C20 -179.0(10) . . . . ?
C15 C14 C19 C18 1.1(17) . . . . ?
C15 C14 C19 C20 179.0(10) . . . . ?
Lu1 O3 C20 C21 -11.5(14) . . . . ?
Lu1 O3 C20 C19 170.5(6) . . . . ?
C18 C19 C20 O3 147.2(10) . . . . ?
C14 C19 C20 O3 -30.6(13) . . . . ?
C18 C19 C20 C21 -30.8(14) . . . . ?
C14 C19 C20 C21 151.4(10) . . . . ?
O3 C20 C21 C22 -6.4(14) . . . . ?
C19 C20 C21 C22 171.5(8) . . . . ?
Lu1 O4 C22 C21 14.8(13) . . . . ?
Lu1 O4 C22 C23 -165.5(6) . . . . ?
C20 C21 C22 O4 4.5(14) . . . . ?
C20 C21 C22 C23 -175.2(8) . . . . ?
O4 C22 C23 C28 39.2(11) . . . . ?
C21 C22 C23 C28 -141.0(9) . . . . ?
O4 C22 C23 C24 -135.9(9) . . . . ?
C21 C22 C23 C24 43.8(12) . . . . ?
C28 C23 C24 C25 0.1(14) . . . . ?
C22 C23 C24 C25 175.2(9) . . . . ?
C23 C24 C25 C26 2.0(15) . . . . ?
C24 C25 C26 C27 -3.4(16) . . . . ?
C25 C26 C27 C28 2.4(16) . . . . ?
C24 C23 C28 C27 -1.0(14) . . . . ?
C22 C23 C28 C27 -176.2(8) . . . . ?
C26 C27 C28 C23 -0.2(14) . . . . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.240

