# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_20180825a_0m_sx_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1980285'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2018-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H46 Eu N7 O15'
_chemical_formula_sum            'C51 H46 Eu N7 O15'
_chemical_formula_weight         1148.92
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2028(2)
_cell_length_b                   20.5606(4)
_cell_length_c                   27.5955(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.9890(10)
_cell_angle_gamma                90
_cell_volume                     5766.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      2.8183
_cell_measurement_theta_min      28.2783
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            87199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12331
_reflns_number_total             14358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         14320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.042
_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)+(0.0480P)²+2.0275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B), C22(H22A,H22B), C30(H30A,H30B), C37(H37A,H37B),
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C39(H39),
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  N2(H2A), N4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Eu1 Eu 0.66184(2) 0.12863(2) 0.70404(2) 0.03065(4) Uani 1 1 d . . . . .
C1 C -0.1524(2) 0.24360(11) 0.65001(8) 0.0419(5) Uani 1 1 d . . . . .
H1 H -0.1613 0.2113 0.6263 0.050 Uiso 1 1 calc R . . . .
C2 C -0.0687(2) 0.29496(10) 0.64288(8) 0.0374(4) Uani 1 1 d . . . . .
H2 H -0.0239 0.2968 0.6150 0.045 Uiso 1 1 calc R . . . .
C3 C -0.05218(19) 0.34373(9) 0.67757(7) 0.0309(4) Uani 1 1 d . . . . .
C4 C -0.1249(2) 0.33769(11) 0.71783(8) 0.0423(5) Uani 1 1 d . . . . .
H4 H -0.1183 0.3694 0.7420 0.051 Uiso 1 1 calc R . . . .
C5 C -0.2063(2) 0.28494(11) 0.72192(9) 0.0440(5) Uani 1 1 d . . . . .
H5 H -0.2534 0.2823 0.7492 0.053 Uiso 1 1 calc R . . . .
C6 C 0.03939(18) 0.40211(9) 0.67383(7) 0.0293(4) Uani 1 1 d . . . . .
C7 C 0.12041(18) 0.40141(10) 0.62983(7) 0.0330(4) Uani 1 1 d . . . . .
H7A H 0.1837 0.4367 0.6326 0.040 Uiso 1 1 calc R . . . .
H7B H 0.1686 0.3608 0.6292 0.040 Uiso 1 1 calc R . . . .
C8 C 0.09852(19) 0.40873(11) 0.54297(8) 0.0351(4) Uani 1 1 d . . . . .
C9 C 0.2345(2) 0.40401(14) 0.54257(9) 0.0498(6) Uani 1 1 d . . . . .
H9 H 0.2872 0.4013 0.5717 0.060 Uiso 1 1 calc R . . . .
C10 C 0.2909(2) 0.40340(17) 0.49907(10) 0.0638(8) Uani 1 1 d . . . . .
H10 H 0.3817 0.3994 0.4991 0.077 Uiso 1 1 calc R . . . .
C11 C 0.2149(3) 0.40870(18) 0.45561(10) 0.0644(8) Uani 1 1 d . . . . .
H11 H 0.2536 0.4082 0.4263 0.077 Uiso 1 1 calc R . . . .
C39 C 0.3403(2) 0.38615(12) 0.79093(8) 0.0417(5) Uani 1 1 d . . . . .
H39 H 0.2877 0.4231 0.7906 0.050 Uiso 1 1 calc R . . . .
C12 C 0.0812(2) 0.41472(15) 0.45608(9) 0.0533(6) Uani 1 1 d . . . . .
H12 H 0.0300 0.4193 0.4267 0.064 Uiso 1 1 calc R . . . .
C13 C 0.01963(19) 0.41425(11) 0.49921(8) 0.0371(4) Uani 1 1 d . . . . .
C14 C -0.1272(2) 0.41973(12) 0.49278(8) 0.0406(5) Uani 1 1 d . . . . .
C15 C -0.3402(2) 0.4102(2) 0.52488(10) 0.0756(10) Uani 1 1 d . . . . .
H15A H -0.3733 0.3751 0.5038 0.091 Uiso 1 1 calc R . . . .
H15B H -0.3693 0.4511 0.5100 0.091 Uiso 1 1 calc R . . . .
C16 C -0.3936(2) 0.40367(15) 0.57384(9) 0.0506(6) Uani 1 1 d . . . . .
C17 C -0.4210(3) 0.34395(16) 0.59267(13) 0.0651(8) Uani 1 1 d . . . . .
H17 H -0.4096 0.3066 0.5745 0.078 Uiso 1 1 calc R . . . .
C18 C -0.4651(3) 0.33906(17) 0.63821(14) 0.0726(9) Uani 1 1 d . . . . .
H18 H -0.4834 0.2984 0.6507 0.087 Uiso 1 1 calc R . . . .
C19 C -0.4823(3) 0.39359(19) 0.66511(12) 0.0702(8) Uani 1 1 d . . . . .
H19 H -0.5109 0.3899 0.6961 0.084 Uiso 1 1 calc R . . . .
C20 C -0.4577(3) 0.45325(16) 0.64673(11) 0.0658(8) Uani 1 1 d . . . . .
H20 H -0.4702 0.4905 0.6649 0.079 Uiso 1 1 calc R . . . .
C21 C -0.4142(3) 0.45816(15) 0.60110(11) 0.0585(7) Uani 1 1 d . . . . .
H21 H -0.3984 0.4990 0.5884 0.070 Uiso 1 1 calc R . . . .
C22 C -0.04779(18) 0.46270(9) 0.67452(8) 0.0322(4) Uani 1 1 d . . . . .
H22A H -0.1132 0.4620 0.6468 0.039 Uiso 1 1 calc R . . . .
H22B H -0.0934 0.4630 0.7039 0.039 Uiso 1 1 calc R . . . .
C23 C -0.03105(18) 0.57778(9) 0.67882(7) 0.0302(4) Uani 1 1 d . . . . .
C24 C -0.1655(2) 0.58342(11) 0.68411(8) 0.0396(5) Uani 1 1 d . . . . .
H24 H -0.2180 0.5464 0.6838 0.047 Uiso 1 1 calc R . . . .
C25 C -0.2203(2) 0.64422(13) 0.68979(10) 0.0501(6) Uani 1 1 d . . . . .
H25 H -0.3097 0.6477 0.6936 0.060 Uiso 1 1 calc R . . . .
C26 C -0.1453(3) 0.69900(13) 0.68991(12) 0.0602(7) Uani 1 1 d . . . . .
H26 H -0.1838 0.7397 0.6924 0.072 Uiso 1 1 calc R . . . .
C27 C -0.0113(2) 0.69371(11) 0.68623(10) 0.0497(6) Uani 1 1 d . . . . .
H27 H 0.0404 0.7310 0.6873 0.060 Uiso 1 1 calc R . . . .
C28 C 0.0472(2) 0.63312(9) 0.68098(7) 0.0326(4) Uani 1 1 d . . . . .
C29 C 0.19337(19) 0.63277(9) 0.67951(7) 0.0308(4) Uani 1 1 d . . . . .
C30 C 0.3775(2) 0.61954(13) 0.62959(9) 0.0451(5) Uani 1 1 d . . . . .
H30A H 0.4053 0.5807 0.6134 0.054 Uiso 1 1 calc R . . . .
H30B H 0.4318 0.6236 0.6601 0.054 Uiso 1 1 calc R . . . .
C31 C 0.4003(2) 0.67778(13) 0.59831(9) 0.0479(5) Uani 1 1 d . . . . .
C32 C 0.3010(3) 0.71622(17) 0.57720(12) 0.0730(9) Uani 1 1 d . . . . .
H32 H 0.2141 0.7080 0.5830 0.088 Uiso 1 1 calc R . . . .
C33 C 0.3308(5) 0.7676(2) 0.54702(16) 0.1075(15) Uani 1 1 d . . . . .
H33 H 0.2638 0.7937 0.5326 0.129 Uiso 1 1 calc R . . . .
C34 C 0.4589(6) 0.7795(2) 0.53866(16) 0.1131(17) Uani 1 1 d . . . . .
H34 H 0.4781 0.8131 0.5179 0.136 Uiso 1 1 calc R . . . .
C35 C 0.5574(5) 0.7432(2) 0.55998(16) 0.1011(13) Uani 1 1 d . . . . .
H35 H 0.6443 0.7525 0.5548 0.121 Uiso 1 1 calc R . . . .
C36 C 0.5284(3) 0.69242(18) 0.58950(12) 0.0707(8) Uani 1 1 d . . . . .
H36 H 0.5966 0.6672 0.6040 0.085 Uiso 1 1 calc R . . . .
C37 C 0.13899(19) 0.40363(9) 0.71883(8) 0.0325(4) Uani 1 1 d . . . . .
H37A H 0.1975 0.4406 0.7171 0.039 Uiso 1 1 calc R . . . .
H37B H 0.0934 0.4076 0.7481 0.039 Uiso 1 1 calc R . . . .
C38 C 0.31466(18) 0.33866(9) 0.75590(7) 0.0304(4) Uani 1 1 d . . . . .
C40 C 0.4436(3) 0.37908(12) 0.82645(10) 0.0526(6) Uani 1 1 d . . . . .
H40 H 0.4602 0.4113 0.8498 0.063 Uiso 1 1 calc R . . . .
C41 C 0.5219(3) 0.32462(13) 0.82732(10) 0.0537(6) Uani 1 1 d . . . . .
H41 H 0.5905 0.3196 0.8515 0.064 Uiso 1 1 calc R . . . .
C42 C 0.4983(2) 0.27763(11) 0.79229(8) 0.0411(5) Uani 1 1 d . . . . .
H42 H 0.5520 0.2411 0.7930 0.049 Uiso 1 1 calc R . . . .
C43 C 0.39545(18) 0.28340(10) 0.75565(7) 0.0313(4) Uani 1 1 d . . . . .
C44 C 0.3827(2) 0.22876(10) 0.72024(8) 0.0349(4) Uani 1 1 d . . . . .
C45 C 0.2432(3) 0.16074(13) 0.66317(11) 0.0602(7) Uani 1 1 d . . . . .
H45A H 0.1885 0.1312 0.6800 0.072 Uiso 1 1 calc R . . . .
H45B H 0.3255 0.1387 0.6590 0.072 Uiso 1 1 calc R . . . .
C46 C 0.1755(2) 0.17613(13) 0.61402(10) 0.0501(6) Uani 1 1 d . . . . .
C47 C 0.0637(3) 0.14229(18) 0.59767(12) 0.0680(8) Uani 1 1 d . . . . .
H47 H 0.0304 0.1109 0.6175 0.082 Uiso 1 1 calc R . . . .
C48 C 0.0002(4) 0.1544(3) 0.55204(16) 0.1010(14) Uani 1 1 d . . . . .
H48 H -0.0746 0.1309 0.5412 0.121 Uiso 1 1 calc R . . . .
C49 C 0.0482(5) 0.2012(3) 0.52298(14) 0.1072(15) Uani 1 1 d . . . . .
H49 H 0.0049 0.2100 0.4926 0.129 Uiso 1 1 calc R . . . .
C50 C 0.1589(5) 0.2351(2) 0.53829(14) 0.0950(12) Uani 1 1 d . . . . .
H50 H 0.1913 0.2666 0.5184 0.114 Uiso 1 1 calc R . . . .
C51 C 0.2231(3) 0.22228(17) 0.58368(13) 0.0711(8) Uani 1 1 d . . . . .
H51 H 0.2993 0.2451 0.5938 0.085 Uiso 1 1 calc R . . . .
N1 N -0.22147(18) 0.23742(8) 0.68893(7) 0.0390(4) Uani 1 1 d . . . . .
N2 N -0.19610(18) 0.40822(14) 0.53067(7) 0.0574(6) Uani 1 1 d . . . . .
H2A H -0.1560 0.3996 0.5586 0.069 Uiso 1 1 calc R . . . .
N3 N 0.24119(18) 0.61165(11) 0.63996(7) 0.0421(4) Uani 1 1 d . . . . .
N4 N 0.27040(18) 0.21889(9) 0.69335(7) 0.0448(4) Uani 1 1 d . . . . .
H4A H 0.2101 0.2481 0.6936 0.054 Uiso 1 1 calc R . . . .
N5 N 0.6357(3) 0.12772(15) 0.59868(10) 0.0743(8) Uani 1 1 d . . . . .
N6 N 0.4650(2) 0.03252(10) 0.72411(9) 0.0523(5) Uani 1 1 d . . . . .
N7 N 0.9056(2) 0.05445(10) 0.70990(7) 0.0444(4) Uani 1 1 d . . . . .
O1 O 0.03704(13) 0.40839(8) 0.58554(5) 0.0368(3) Uani 1 1 d . . . . .
O2 O -0.18339(16) 0.43378(10) 0.45308(6) 0.0551(5) Uani 1 1 d . . . . .
O3 O 0.03131(13) 0.51973(6) 0.67269(6) 0.0355(3) Uani 1 1 d . . . . .
O4 O 0.26479(14) 0.65643(7) 0.71428(5) 0.0367(3) Uani 1 1 d . . . . .
O5 O 0.21318(13) 0.34399(7) 0.71985(5) 0.0343(3) Uani 1 1 d . . . . .
O6 O 0.47837(15) 0.19137(8) 0.71767(7) 0.0497(4) Uani 1 1 d . . . . .
O7 O 0.5652(2) 0.16449(11) 0.62300(8) 0.0671(5) Uani 1 1 d . . . . .
O8 O 0.7173(2) 0.09309(13) 0.62318(7) 0.0729(6) Uani 1 1 d . . . . .
O9 O 0.6271(5) 0.1272(2) 0.55505(10) 0.1516(18) Uani 1 1 d . . . . .
O10 O 0.49329(18) 0.04552(8) 0.68124(6) 0.0513(4) Uani 1 1 d . . . . .
O11 O 0.5364(2) 0.06015(9) 0.75799(7) 0.0583(5) Uani 1 1 d . . . . .
O12 O 0.3750(2) -0.00298(13) 0.73210(10) 0.0905(8) Uani 1 1 d . . . . .
O13 O 0.79468(17) 0.03106(8) 0.71854(8) 0.0549(4) Uani 1 1 d . . . . .
O14 O 0.90768(17) 0.11505(8) 0.70310(7) 0.0474(4) Uani 1 1 d . . . . .
O15 O 1.0026(2) 0.02053(10) 0.70893(8) 0.0701(6) Uani 1 1 d . . . . .
H3 H 0.188(3) 0.5939(14) 0.6196(10) 0.049(7) Uiso 1 1 d . . . . .


_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
Eu1 N1 2.5847(17) 1_655 ?
Eu1 O4 2.3821(15) 2_646 ?
Eu1 O6 2.3307(15) . ?
Eu1 O7 2.4763(19) . ?
Eu1 O8 2.460(2) . ?
Eu1 O10 2.4668(17) . ?
Eu1 O11 2.4839(18) . ?
Eu1 O13 2.4346(16) . ?
Eu1 O14 2.5261(17) . ?
C1 C2 1.383(3) . ?
C1 N1 1.341(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.394(3) . ?
C3 C6 1.530(3) . ?
C4 C5 1.377(3) . ?
C5 N1 1.335(3) . ?
C6 C7 1.527(3) . ?
C6 C22 1.532(3) . ?
C6 C37 1.535(3) . ?
C7 O1 1.434(2) . ?
C8 C9 1.391(3) . ?
C8 C13 1.397(3) . ?
C8 O1 1.379(2) . ?
C9 C10 1.376(3) . ?
C10 C11 1.374(4) . ?
C11 C12 1.371(3) . ?
C39 C38 1.383(3) . ?
C39 C40 1.383(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.497(3) . ?
C14 N2 1.331(3) . ?
C14 O2 1.226(3) . ?
C15 C16 1.506(4) . ?
C15 N2 1.466(3) . ?
C16 C17 1.371(4) . ?
C16 C21 1.376(4) . ?
C17 C18 1.375(5) . ?
C18 C19 1.364(5) . ?
C19 C20 1.359(5) . ?
C20 C21 1.375(4) . ?
C22 O3 1.427(2) . ?
C23 C24 1.397(3) . ?
C23 C28 1.388(3) . ?
C23 O3 1.370(2) . ?
C24 C25 1.384(3) . ?
C25 C26 1.362(4) . ?
C26 C27 1.384(3) . ?
C27 C28 1.394(3) . ?
C28 C29 1.495(3) . ?
C29 N3 1.308(3) . ?
C29 O4 1.252(2) . ?
C30 C31 1.506(4) . ?
C30 N3 1.453(3) . ?
C31 C32 1.374(4) . ?
C31 C36 1.382(4) . ?
C32 C33 1.395(5) . ?
C33 C34 1.369(6) . ?
C34 C35 1.345(7) . ?
C35 C36 1.373(5) . ?
C37 O5 1.440(2) . ?
C38 C43 1.404(3) . ?
C38 O5 1.377(2) . ?
C40 C41 1.374(4) . ?
C41 C42 1.373(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.487(3) . ?
C44 N4 1.325(3) . ?
C44 O6 1.250(2) . ?
C45 C46 1.501(4) . ?
C45 N4 1.470(3) . ?
C46 C47 1.378(4) . ?
C46 C51 1.381(4) . ?
C47 C48 1.388(5) . ?
C48 C49 1.371(7) . ?
C49 C50 1.362(6) . ?
C50 C51 1.387(5) . ?
N1 Eu1 2.5847(17) 1_455 ?
N5 O7 1.274(4) . ?
N5 O8 1.249(4) . ?
N5 O9 1.200(4) . ?
N6 O10 1.270(3) . ?
N6 O11 1.269(3) . ?
N6 O12 1.208(3) . ?
N7 O13 1.271(3) . ?
N7 O14 1.261(3) . ?
N7 O15 1.213(2) . ?
O4 Eu1 2.3820(15) 2_656 ?

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
O4 Eu1 N1 80.43(6) 2_646 1_655 ?
O4 Eu1 O7 148.29(7) 2_646 . ?
O4 Eu1 O8 148.36(6) 2_646 . ?
O4 Eu1 O10 124.21(6) 2_646 . ?
O4 Eu1 O11 72.83(6) 2_646 . ?
O4 Eu1 O13 85.27(6) 2_646 . ?
O4 Eu1 O14 78.79(5) 2_646 . ?
O6 Eu1 N1 86.26(6) . 1_655 ?
O6 Eu1 O4 84.56(5) . 2_646 ?
O6 Eu1 O7 73.67(7) . . ?
O6 Eu1 O8 124.20(7) . . ?
O6 Eu1 O10 82.69(6) . . ?
O6 Eu1 O11 75.76(7) . . ?
O6 Eu1 O13 150.80(6) . . ?
O6 Eu1 O14 151.04(6) . . ?
O7 Eu1 N1 75.49(7) . 1_655 ?
O7 Eu1 O11 121.65(7) . . ?
O7 Eu1 O14 109.95(7) . . ?
O8 Eu1 N1 88.01(8) . 1_655 ?
O8 Eu1 O7 51.26(8) . . ?
O8 Eu1 O10 76.89(7) . . ?
O8 Eu1 O11 123.12(8) . . ?
O8 Eu1 O14 69.57(7) . . ?
O10 Eu1 N1 151.53(6) . 1_655 ?
O10 Eu1 O7 76.24(7) . . ?
O10 Eu1 O11 51.39(6) . . ?
O10 Eu1 O14 126.27(6) . . ?
O11 Eu1 N1 148.86(6) . 1_655 ?
O11 Eu1 O14 120.49(6) . . ?
O13 Eu1 N1 118.81(6) . 1_655 ?
O13 Eu1 O7 124.47(8) . . ?
O13 Eu1 O8 74.67(7) . . ?
O13 Eu1 O10 80.61(6) . . ?
O13 Eu1 O11 75.10(7) . . ?
O13 Eu1 O14 51.06(6) . . ?
O14 Eu1 N1 67.81(6) . 1_655 ?
N1 C1 C2 124.1(2) . . ?
C1 C2 C3 119.6(2) . . ?
C2 C3 C4 116.40(18) . . ?
C2 C3 C6 124.00(18) . . ?
C4 C3 C6 119.61(18) . . ?
C5 C4 C3 120.1(2) . . ?
N1 C5 C4 123.7(2) . . ?
C3 C6 C22 106.18(15) . . ?
C3 C6 C37 109.06(15) . . ?
C7 C6 C3 114.98(16) . . ?
C7 C6 C22 111.87(16) . . ?
C7 C6 C37 106.10(15) . . ?
C22 C6 C37 108.51(15) . . ?
O1 C7 C6 110.77(15) . . ?
C9 C8 C13 119.9(2) . . ?
O1 C8 C9 122.29(19) . . ?
O1 C8 C13 117.80(17) . . ?
C10 C9 C8 120.1(2) . . ?
C11 C10 C9 120.9(2) . . ?
C12 C11 C10 119.0(2) . . ?
C38 C39 C40 120.5(2) . . ?
C11 C12 C13 122.0(2) . . ?
C8 C13 C14 127.16(18) . . ?
C12 C13 C8 118.07(19) . . ?
C12 C13 C14 114.77(19) . . ?
N2 C14 C13 119.00(19) . . ?
O2 C14 C13 120.6(2) . . ?
O2 C14 N2 120.4(2) . . ?
N2 C15 C16 109.7(2) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 C21 118.4(3) . . ?
C21 C16 C15 120.1(3) . . ?
C16 C17 C18 120.4(3) . . ?
C19 C18 C17 120.3(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C16 121.2(3) . . ?
O3 C22 C6 109.71(14) . . ?
C28 C23 C24 119.60(18) . . ?
O3 C23 C24 123.78(18) . . ?
O3 C23 C28 116.60(16) . . ?
C25 C24 C23 119.8(2) . . ?
C26 C25 C24 121.0(2) . . ?
C25 C26 C27 119.6(2) . . ?
C26 C27 C28 120.8(2) . . ?
C23 C28 C27 119.14(19) . . ?
C23 C28 C29 124.48(17) . . ?
C27 C28 C29 116.36(18) . . ?
N3 C29 C28 118.01(18) . . ?
O4 C29 C28 119.52(18) . . ?
O4 C29 N3 122.29(19) . . ?
N3 C30 C31 113.6(2) . . ?
C32 C31 C30 123.7(2) . . ?
C32 C31 C36 118.3(3) . . ?
C36 C31 C30 118.0(2) . . ?
C31 C32 C33 119.8(3) . . ?
C34 C33 C32 119.8(4) . . ?
C35 C34 C33 121.0(4) . . ?
C34 C35 C36 119.3(4) . . ?
C35 C36 C31 121.7(4) . . ?
O5 C37 C6 107.95(15) . . ?
C39 C38 C43 119.96(18) . . ?
O5 C38 C39 122.26(17) . . ?
O5 C38 C43 117.77(17) . . ?
C41 C40 C39 120.3(2) . . ?
C42 C41 C40 119.6(2) . . ?
C41 C42 C43 121.6(2) . . ?
C38 C43 C44 126.62(17) . . ?
C42 C43 C38 117.99(19) . . ?
C42 C43 C44 115.39(18) . . ?
N4 C44 C43 120.38(18) . . ?
O6 C44 C43 118.54(18) . . ?
O6 C44 N4 121.0(2) . . ?
N4 C45 C46 112.9(2) . . ?
C47 C46 C45 119.5(3) . . ?
C47 C46 C51 118.2(3) . . ?
C51 C46 C45 122.3(3) . . ?
C46 C47 C48 121.0(4) . . ?
C49 C48 C47 119.6(4) . . ?
C50 C49 C48 120.4(4) . . ?
C49 C50 C51 119.8(4) . . ?
C46 C51 C50 120.9(3) . . ?
C1 N1 Eu1 119.52(14) . 1_455 ?
C5 N1 Eu1 123.44(14) . 1_455 ?
C5 N1 C1 116.03(18) . . ?
C14 N2 C15 120.2(2) . . ?
C29 N3 C30 124.1(2) . . ?
C44 N4 C45 123.58(19) . . ?
O8 N5 O7 115.7(2) . . ?
O9 N5 O7 122.6(3) . . ?
O9 N5 O8 121.7(4) . . ?
O11 N6 O10 115.44(19) . . ?
O12 N6 O10 122.4(2) . . ?
O12 N6 O11 122.2(2) . . ?
O14 N7 O13 115.40(18) . . ?
O15 N7 O13 121.9(2) . . ?
O15 N7 O14 122.7(2) . . ?
C8 O1 C7 116.51(15) . . ?
C23 O3 C22 116.20(14) . . ?
C29 O4 Eu1 138.26(13) . 2_656 ?
C38 O5 C37 116.29(14) . . ?
C44 O6 Eu1 172.83(17) . . ?
N5 O7 Eu1 95.78(16) . . ?
N5 O8 Eu1 97.27(18) . . ?
N6 O10 Eu1 96.79(13) . . ?
N6 O11 Eu1 96.02(14) . . ?
N7 O13 Eu1 98.58(12) . . ?
N7 O14 Eu1 94.47(13) . . ?

_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_gd_sq
_database_code_depnum_ccdc_archive 'CCDC 2116401'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H46 Gd N7 O15'
_chemical_formula_sum            'C51 H46 Gd N7 O15'
_chemical_formula_weight         1154.20
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1478(4)
_cell_length_b                   20.3871(9)
_cell_length_c                   27.1677(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.103(2)
_cell_angle_gamma                90
_cell_volume                     5598.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.726
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8897
_reflns_number_total             10661
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+2.9623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B), C22(H22A,H22B), C30(H30A,H30B), C37(H37A,H37B),
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), C3(H3A), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10),
 C11(H11), C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Gd1 Gd 0.66450(2) 0.88152(2) 0.69979(2) 0.01244(4) Uani 1 1 d . . . . .
O1 O 0.21412(15) 0.66525(8) 0.72033(7) 0.0140(4) Uani 1 1 d . . . . .
O2 O 0.48103(17) 0.81890(9) 0.71418(7) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.03747(16) 0.59568(9) 0.58522(7) 0.0156(4) Uani 1 1 d . . . . .
O4 O -0.18494(16) 0.55961(10) 0.45184(7) 0.0205(4) Uani 1 1 d . . . . .
O5 O 0.03047(15) 0.48677(8) 0.67619(7) 0.0161(4) Uani 1 1 d . . . . .
O6 O 0.26437(16) 0.35165(9) 0.71785(7) 0.0153(4) Uani 1 1 d . . . . .
O7 O 0.49519(17) 0.96499(9) 0.67612(7) 0.0196(4) Uani 1 1 d . . . . .
O8 O 0.54074(18) 0.95008(9) 0.75477(7) 0.0220(4) Uani 1 1 d . . . . .
O9 O 0.37532(19) 1.01321(11) 0.72872(9) 0.0337(5) Uani 1 1 d . . . . .
O10 O 0.56576(18) 0.84559(10) 0.61761(8) 0.0247(5) Uani 1 1 d . . . . .
O11 O 0.72389(18) 0.91673(10) 0.61841(8) 0.0267(5) Uani 1 1 d . . . . .
O12 O 0.6324(3) 0.88154(15) 0.54813(9) 0.0570(8) Uani 1 1 d . . . . .
O13 O 0.91167(17) 0.89337(8) 0.70040(7) 0.0184(4) Uani 1 1 d . . . . .
O14 O 0.79728(17) 0.97978(9) 0.71358(8) 0.0223(5) Uani 1 1 d . . . . .
O15 O 1.00925(18) 0.98903(10) 0.70545(8) 0.0275(5) Uani 1 1 d . . . . .
N1 N -0.2225(2) 0.77242(11) 0.68549(9) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.2705(2) 0.79058(11) 0.69100(9) 0.0180(5) Uani 1 1 d . . . . .
H2 H 0.2085 0.7605 0.6920 0.022 Uiso 1 1 calc R . . . .
N3 N -0.1975(2) 0.59293(12) 0.52963(9) 0.0202(5) Uani 1 1 d . . . . .
H3 H -0.1561 0.6048 0.5581 0.024 Uiso 1 1 calc R . . . .
N4 N 0.2400(2) 0.39404(11) 0.64104(9) 0.0171(5) Uani 1 1 d . . . . .
H4 H 0.1855 0.4131 0.6184 0.021 Uiso 1 1 calc R . . . .
N5 N 0.4666(2) 0.97756(11) 0.72009(9) 0.0215(5) Uani 1 1 d . . . . .
N6 N 0.6395(2) 0.88171(13) 0.59289(10) 0.0285(6) Uani 1 1 d . . . . .
N7 N 0.9106(2) 0.95523(11) 0.70636(9) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.0392(2) 0.60534(12) 0.67481(10) 0.0119(5) Uani 1 1 d . . . . .
C2 C -0.0524(2) 0.66474(12) 0.67674(10) 0.0144(6) Uani 1 1 d . . . . .
C3 C -0.1253(2) 0.67250(13) 0.71770(11) 0.0176(6) Uani 1 1 d . . . . .
H3A H -0.1184 0.6410 0.7436 0.021 Uiso 1 1 calc R . . . .
C4 C -0.2069(3) 0.72602(13) 0.72028(11) 0.0191(6) Uani 1 1 d . . . . .
H4A H -0.2552 0.7303 0.7485 0.023 Uiso 1 1 calc R . . . .
C5 C -0.1533(2) 0.76468(13) 0.64587(11) 0.0178(6) Uani 1 1 d . . . . .
H5 H -0.1625 0.7970 0.6206 0.021 Uiso 1 1 calc R . . . .
C6 C -0.0687(2) 0.71186(13) 0.63990(10) 0.0160(6) Uani 1 1 d . . . . .
H6 H -0.0229 0.7082 0.6110 0.019 Uiso 1 1 calc R . . . .
C7 C 0.1389(2) 0.60507(12) 0.72069(10) 0.0143(6) Uani 1 1 d . . . . .
H7A H 0.0919 0.6025 0.7510 0.017 Uiso 1 1 calc R . . . .
H7B H 0.1985 0.5667 0.7199 0.017 Uiso 1 1 calc R . . . .
C8 C 0.3185(2) 0.67077(13) 0.75594(10) 0.0136(5) Uani 1 1 d . . . . .
C9 C 0.3457(2) 0.62333(13) 0.79207(10) 0.0164(6) Uani 1 1 d . . . . .
H9 H 0.2908 0.5856 0.7927 0.020 Uiso 1 1 calc R . . . .
C10 C 0.4529(3) 0.63061(13) 0.82746(11) 0.0201(6) Uani 1 1 d . . . . .
H10 H 0.4716 0.5976 0.8517 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5317(3) 0.68564(14) 0.82724(11) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.6035 0.6912 0.8518 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5056(2) 0.73282(13) 0.79091(10) 0.0162(6) Uani 1 1 d . . . . .
H12 H 0.5609 0.7704 0.7908 0.019 Uiso 1 1 calc R . . . .
C13 C 0.4000(2) 0.72663(12) 0.75455(10) 0.0132(5) Uani 1 1 d . . . . .
C14 C 0.3845(2) 0.78113(13) 0.71782(10) 0.0155(6) Uani 1 1 d . . . . .
C15 C 0.2419(3) 0.84868(14) 0.65968(11) 0.0234(6) Uani 1 1 d . . . . .
H15A H 0.3259 0.8716 0.6549 0.028 Uiso 1 1 calc R . . . .
H15B H 0.1854 0.8792 0.6768 0.028 Uiso 1 1 calc R . . . .
C16 C 0.1732(3) 0.83146(14) 0.60972(11) 0.0213(6) Uani 1 1 d . . . . .
C17 C 0.2211(3) 0.78298(15) 0.58010(12) 0.0278(7) Uani 1 1 d . . . . .
H17 H 0.2985 0.7593 0.5915 0.033 Uiso 1 1 calc R . . . .
C18 C 0.1573(3) 0.76862(17) 0.53389(13) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.1903 0.7350 0.5141 0.044 Uiso 1 1 calc R . . . .
C19 C 0.0452(3) 0.80373(19) 0.51686(14) 0.0429(9) Uani 1 1 d . . . . .
H19 H 0.0011 0.7941 0.4854 0.051 Uiso 1 1 calc R . . . .
C20 C -0.0019(3) 0.85225(19) 0.54547(13) 0.0394(9) Uani 1 1 d . . . . .
H20 H -0.0782 0.8764 0.5335 0.047 Uiso 1 1 calc R . . . .
C21 C 0.0608(3) 0.86659(15) 0.59192(12) 0.0263(7) Uani 1 1 d . . . . .
H21 H 0.0271 0.9003 0.6115 0.032 Uiso 1 1 calc R . . . .
C22 C 0.1217(2) 0.60427(13) 0.63037(10) 0.0140(6) Uani 1 1 d . . . . .
H22A H 0.1713 0.6459 0.6289 0.017 Uiso 1 1 calc R . . . .
H22B H 0.1866 0.5679 0.6341 0.017 Uiso 1 1 calc R . . . .
C23 C 0.0995(2) 0.59343(13) 0.54208(10) 0.0148(5) Uani 1 1 d . . . . .
C24 C 0.2363(2) 0.59937(14) 0.54182(11) 0.0205(6) Uani 1 1 d . . . . .
H24 H 0.2903 0.6048 0.5720 0.025 Uiso 1 1 calc R . . . .
C25 C 0.2930(3) 0.59732(15) 0.49740(12) 0.0249(7) Uani 1 1 d . . . . .
H25 H 0.3860 0.6022 0.4972 0.030 Uiso 1 1 calc R . . . .
C26 C 0.2164(3) 0.58828(15) 0.45339(11) 0.0251(7) Uani 1 1 d . . . . .
H26 H 0.2560 0.5871 0.4230 0.030 Uiso 1 1 calc R . . . .
C27 C 0.0813(2) 0.58096(14) 0.45411(11) 0.0202(6) Uani 1 1 d . . . . .
H27 H 0.0287 0.5737 0.4239 0.024 Uiso 1 1 calc R . . . .
C28 C 0.0203(2) 0.58395(13) 0.49790(10) 0.0144(6) Uani 1 1 d . . . . .
C29 C -0.1282(2) 0.57746(13) 0.49181(10) 0.0170(6) Uani 1 1 d . . . . .
C30 C -0.3428(2) 0.59026(17) 0.52401(11) 0.0247(7) Uani 1 1 d . . . . .
H30A H -0.3721 0.5475 0.5097 0.030 Uiso 1 1 calc R . . . .
H30B H -0.3776 0.6253 0.5012 0.030 Uiso 1 1 calc R . . . .
C31 C -0.3959(2) 0.59905(14) 0.57345(10) 0.0189(6) Uani 1 1 d . . . . .
C32 C -0.4200(2) 0.66123(14) 0.59158(12) 0.0233(7) Uani 1 1 d . . . . .
H32 H -0.4076 0.6988 0.5718 0.028 Uiso 1 1 calc R . . . .
C33 C -0.4620(3) 0.66875(15) 0.63855(12) 0.0275(7) Uani 1 1 d . . . . .
H33 H -0.4781 0.7114 0.6508 0.033 Uiso 1 1 calc R . . . .
C34 C -0.4804(3) 0.61421(15) 0.66755(12) 0.0260(7) Uani 1 1 d . . . . .
H34 H -0.5073 0.6195 0.6999 0.031 Uiso 1 1 calc R . . . .
C35 C -0.4597(3) 0.55248(15) 0.64954(11) 0.0248(7) Uani 1 1 d . . . . .
H35 H -0.4740 0.5151 0.6692 0.030 Uiso 1 1 calc R . . . .
C36 C -0.4179(2) 0.54457(14) 0.60249(11) 0.0218(6) Uani 1 1 d . . . . .
H36 H -0.4042 0.5017 0.5901 0.026 Uiso 1 1 calc R . . . .
C37 C -0.0493(2) 0.54466(12) 0.67633(10) 0.0149(6) Uani 1 1 d . . . . .
H37A H -0.0972 0.5456 0.7065 0.018 Uiso 1 1 calc R . . . .
H37B H -0.1154 0.5445 0.6473 0.018 Uiso 1 1 calc R . . . .
C38 C -0.0336(2) 0.42839(13) 0.68170(10) 0.0139(5) Uani 1 1 d . . . . .
C39 C -0.1685(2) 0.42289(13) 0.68726(10) 0.0173(6) Uani 1 1 d . . . . .
H39 H -0.2220 0.4611 0.6879 0.021 Uiso 1 1 calc R . . . .
C40 C -0.2242(2) 0.36123(14) 0.69188(11) 0.0205(6) Uani 1 1 d . . . . .
H40 H -0.3157 0.3576 0.6964 0.025 Uiso 1 1 calc R . . . .
C41 C -0.1488(3) 0.30504(14) 0.69005(12) 0.0251(7) Uani 1 1 d . . . . .
H41 H -0.1888 0.2630 0.6913 0.030 Uiso 1 1 calc R . . . .
C42 C -0.0138(2) 0.31088(13) 0.68638(11) 0.0196(6) Uani 1 1 d . . . . .
H42 H 0.0394 0.2726 0.6863 0.023 Uiso 1 1 calc R . . . .
C43 C 0.0440(2) 0.37185(13) 0.68290(10) 0.0141(5) Uani 1 1 d . . . . .
C44 C 0.1920(2) 0.37362(12) 0.68171(10) 0.0129(5) Uani 1 1 d . . . . .
C45 C 0.3777(2) 0.38698(14) 0.63119(10) 0.0182(6) Uani 1 1 d . . . . .
H45A H 0.4329 0.3829 0.6630 0.022 Uiso 1 1 calc R . . . .
H45B H 0.4060 0.4270 0.6144 0.022 Uiso 1 1 calc R . . . .
C46 C 0.4012(3) 0.32759(14) 0.59921(11) 0.0198(6) Uani 1 1 d . . . . .
C47 C 0.3005(3) 0.28969(15) 0.57596(12) 0.0257(7) Uani 1 1 d . . . . .
H47 H 0.2109 0.2991 0.5808 0.031 Uiso 1 1 calc R . . . .
C48 C 0.3306(3) 0.23770(16) 0.54537(13) 0.0360(8) Uani 1 1 d . . . . .
H48 H 0.2611 0.2122 0.5294 0.043 Uiso 1 1 calc R . . . .
C49 C 0.4604(3) 0.22297(17) 0.53814(13) 0.0408(9) Uani 1 1 d . . . . .
H49 H 0.4804 0.1877 0.5172 0.049 Uiso 1 1 calc R . . . .
C50 C 0.5603(3) 0.26013(17) 0.56166(14) 0.0363(8) Uani 1 1 d . . . . .
H50 H 0.6499 0.2501 0.5572 0.044 Uiso 1 1 calc R . . . .
C51 C 0.5312(3) 0.31156(15) 0.59150(12) 0.0268(7) Uani 1 1 d . . . . .
H51 H 0.6015 0.3368 0.6073 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.3192(17) . ?
Gd1 O6 2.3685(18) 2_656 ?
Gd1 O7 2.4627(18) . ?
Gd1 O8 2.4689(19) . ?
Gd1 O10 2.475(2) . ?
Gd1 O11 2.450(2) . ?
Gd1 O13 2.5184(17) . ?
Gd1 O14 2.4247(18) . ?
Gd1 N1 2.548(2) 1_655 ?
Gd1 N5 2.893(2) . ?
Gd1 N6 2.893(3) . ?
Gd1 N7 2.907(2) . ?
O1 C7 1.446(3) . ?
O1 C8 1.374(3) . ?
O2 C14 1.257(3) . ?
O3 C22 1.442(3) . ?
O3 C23 1.380(3) . ?
O4 C29 1.238(3) . ?
O5 C37 1.431(3) . ?
O5 C38 1.371(3) . ?
O6 Gd1 2.3686(18) 2_646 ?
O6 C44 1.255(3) . ?
O7 N5 1.280(3) . ?
O8 N5 1.281(3) . ?
O9 N5 1.216(3) . ?
O10 N6 1.282(3) . ?
O11 N6 1.272(3) . ?
O12 N6 1.212(3) . ?
O13 N7 1.272(3) . ?
O14 N7 1.285(3) . ?
O15 N7 1.217(3) . ?
N1 Gd1 2.548(2) 1_455 ?
N1 C4 1.337(4) . ?
N1 C5 1.346(3) . ?
N2 C14 1.325(3) . ?
N2 C15 1.472(3) . ?
N3 C29 1.333(3) . ?
N3 C30 1.470(3) . ?
N4 C44 1.314(3) . ?
N4 C45 1.453(3) . ?
C1 C2 1.530(3) . ?
C1 C7 1.534(3) . ?
C1 C22 1.530(4) . ?
C1 C37 1.531(3) . ?
C2 C3 1.399(4) . ?
C2 C6 1.386(4) . ?
C3 C4 1.376(4) . ?
C5 C6 1.396(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.410(3) . ?
C9 C10 1.394(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.492(4) . ?
C15 C16 1.511(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.396(4) . ?
C17 C18 1.391(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.370(5) . ?
C20 C21 1.393(5) . ?
C23 C24 1.394(3) . ?
C23 C28 1.398(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.379(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.507(3) . ?
C30 C31 1.502(4) . ?
C31 C32 1.390(4) . ?
C31 C36 1.392(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.373(4) . ?
C35 C36 1.391(4) . ?
C38 C39 1.396(3) . ?
C38 C43 1.394(3) . ?
C39 C40 1.388(4) . ?
C40 C41 1.381(4) . ?
C41 C42 1.388(4) . ?
C42 C43 1.381(4) . ?
C43 C44 1.506(3) . ?
C45 C46 1.521(4) . ?
C46 C47 1.388(4) . ?
C46 C51 1.393(4) . ?
C47 C48 1.397(4) . ?
C48 C49 1.381(5) . ?
C49 C50 1.377(5) . ?
C50 C51 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O6 83.17(6) . 2_656 ?
O2 Gd1 O7 82.68(6) . . ?
O2 Gd1 O8 75.55(7) . . ?
O2 Gd1 O10 73.89(7) . . ?
O2 Gd1 O11 125.37(7) . . ?
O2 Gd1 O13 149.97(6) . . ?
O2 Gd1 O14 150.71(7) . . ?
O2 Gd1 N1 85.65(7) . 1_655 ?
O2 Gd1 N5 76.05(7) . . ?
O2 Gd1 N6 99.79(7) . . ?
O2 Gd1 N7 166.55(7) . . ?
O6 Gd1 O7 124.83(6) 2_656 . ?
O6 Gd1 O8 72.71(6) 2_656 . ?
O6 Gd1 O10 147.23(6) 2_656 . ?
O6 Gd1 O11 148.09(6) 2_656 . ?
O6 Gd1 O13 78.40(6) 2_656 . ?
O6 Gd1 O14 87.02(7) 2_656 . ?
O6 Gd1 N1 79.41(7) 2_656 1_655 ?
O6 Gd1 N5 98.76(7) 2_656 . ?
O6 Gd1 N6 160.19(7) 2_656 . ?
O6 Gd1 N7 83.51(6) 2_656 . ?
O7 Gd1 O8 52.13(6) . . ?
O7 Gd1 O10 75.64(6) . . ?
O7 Gd1 O13 127.35(6) . . ?
O7 Gd1 N1 151.21(7) . 1_655 ?
O7 Gd1 N5 26.10(7) . . ?
O7 Gd1 N6 74.94(7) . . ?
O7 Gd1 N7 103.56(6) . . ?
O8 Gd1 O10 121.75(6) . . ?
O8 Gd1 O13 120.11(6) . . ?
O8 Gd1 N1 147.83(7) . 1_655 ?
O8 Gd1 N5 26.15(7) . . ?
O8 Gd1 N6 127.06(7) . . ?
O8 Gd1 N7 98.67(7) . . ?
O10 Gd1 O13 110.93(6) . . ?
O10 Gd1 N1 75.86(7) . 1_655 ?
O10 Gd1 N5 98.05(7) . . ?
O10 Gd1 N6 26.18(7) . . ?
O10 Gd1 N7 119.01(7) . . ?
O11 Gd1 O7 77.51(7) . . ?
O11 Gd1 O8 124.00(7) . . ?
O11 Gd1 O10 52.06(7) . . ?
O11 Gd1 O13 69.70(6) . . ?
O11 Gd1 N1 88.17(7) . 1_655 ?
O11 Gd1 N5 101.79(7) . . ?
O11 Gd1 N6 25.88(7) . . ?
O11 Gd1 N7 67.97(7) . . ?
O13 Gd1 N1 67.87(6) . 1_655 ?
O13 Gd1 N5 129.93(6) . . ?
O13 Gd1 N6 90.26(7) . . ?
O13 Gd1 N7 25.86(6) . . ?
O14 Gd1 O7 80.48(6) . . ?
O14 Gd1 O8 75.19(6) . . ?
O14 Gd1 O10 123.96(7) . . ?
O14 Gd1 O11 73.71(7) . . ?
O14 Gd1 O13 51.70(6) . . ?
O14 Gd1 N1 119.56(6) . 1_655 ?
O14 Gd1 N5 78.29(6) . . ?
O14 Gd1 N6 98.73(7) . . ?
O14 Gd1 N7 25.94(6) . . ?
N1 Gd1 N5 161.69(7) 1_655 . ?
N1 Gd1 N6 81.29(7) 1_655 . ?
N1 Gd1 N7 93.71(7) 1_655 . ?
N5 Gd1 N7 104.23(6) . . ?
N6 Gd1 N5 100.96(7) . . ?
N6 Gd1 N7 93.37(7) . . ?
C8 O1 C7 116.06(19) . . ?
C14 O2 Gd1 173.50(18) . . ?
C23 O3 C22 116.46(18) . . ?
C38 O5 C37 116.24(18) . . ?
C44 O6 Gd1 139.04(17) . 2_646 ?
N5 O7 Gd1 96.07(14) . . ?
N5 O8 Gd1 95.74(15) . . ?
N6 O10 Gd1 95.40(15) . . ?
N6 O11 Gd1 96.88(16) . . ?
N7 O13 Gd1 94.38(14) . . ?
N7 O14 Gd1 98.47(14) . . ?
C4 N1 Gd1 122.44(18) . 1_455 ?
C4 N1 C5 116.5(2) . . ?
C5 N1 Gd1 119.88(17) . 1_455 ?
C14 N2 C15 123.5(2) . . ?
C29 N3 C30 120.3(2) . . ?
C44 N4 C45 123.9(2) . . ?
O7 N5 Gd1 57.83(12) . . ?
O7 N5 O8 115.5(2) . . ?
O8 N5 Gd1 58.11(12) . . ?
O9 N5 Gd1 174.05(18) . . ?
O9 N5 O7 122.6(2) . . ?
O9 N5 O8 121.8(3) . . ?
O10 N6 Gd1 58.42(13) . . ?
O11 N6 Gd1 57.24(14) . . ?
O11 N6 O10 115.7(2) . . ?
O12 N6 Gd1 178.4(2) . . ?
O12 N6 O10 122.6(3) . . ?
O12 N6 O11 121.8(3) . . ?
O13 N7 Gd1 59.75(12) . . ?
O13 N7 O14 115.0(2) . . ?
O14 N7 Gd1 55.60(11) . . ?
O15 N7 Gd1 174.30(19) . . ?
O15 N7 O13 122.9(2) . . ?
O15 N7 O14 122.1(2) . . ?
C2 C1 C7 109.5(2) . . ?
C2 C1 C37 106.21(19) . . ?
C22 C1 C2 114.5(2) . . ?
C22 C1 C7 105.88(19) . . ?
C22 C1 C37 111.9(2) . . ?
C37 C1 C7 108.7(2) . . ?
C3 C2 C1 118.8(2) . . ?
C6 C2 C1 123.9(2) . . ?
C6 C2 C3 117.3(2) . . ?
C4 C3 C2 119.6(3) . . ?
N1 C4 C3 124.0(3) . . ?
N1 C5 C6 123.6(3) . . ?
C2 C6 C5 119.1(3) . . ?
O1 C7 C1 107.58(19) . . ?
O1 C8 C9 122.2(2) . . ?
O1 C8 C13 117.7(2) . . ?
C9 C8 C13 120.1(2) . . ?
C8 C9 C10 120.5(2) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 C13 121.8(2) . . ?
C8 C13 C14 126.3(2) . . ?
C12 C13 C8 118.0(2) . . ?
C12 C13 C14 115.8(2) . . ?
O2 C14 N2 121.1(2) . . ?
O2 C14 C13 118.1(2) . . ?
N2 C14 C13 120.7(2) . . ?
N2 C15 C16 112.6(2) . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 C21 118.8(3) . . ?
C21 C16 C15 119.3(3) . . ?
C16 C17 C18 120.9(3) . . ?
C19 C18 C17 119.6(3) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 120.8(3) . . ?
C20 C21 C16 120.0(3) . . ?
O3 C22 C1 110.38(19) . . ?
O3 C23 C24 122.1(2) . . ?
O3 C23 C28 117.5(2) . . ?
C24 C23 C28 120.3(3) . . ?
C25 C24 C23 119.6(3) . . ?
C26 C25 C24 121.0(2) . . ?
C25 C26 C27 119.1(3) . . ?
C26 C27 C28 121.7(3) . . ?
C23 C28 C29 126.9(2) . . ?
C27 C28 C23 118.3(2) . . ?
C27 C28 C29 114.8(2) . . ?
O4 C29 N3 120.6(2) . . ?
O4 C29 C28 120.3(2) . . ?
N3 C29 C28 119.0(2) . . ?
N3 C30 C31 109.8(2) . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 C36 119.0(3) . . ?
C36 C31 C30 120.0(3) . . ?
C33 C32 C31 120.3(3) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 120.4(3) . . ?
O5 C37 C1 109.48(18) . . ?
O5 C38 C39 124.1(2) . . ?
O5 C38 C43 116.6(2) . . ?
C43 C38 C39 119.2(2) . . ?
C40 C39 C38 119.6(2) . . ?
C41 C40 C39 121.1(2) . . ?
C40 C41 C42 119.0(3) . . ?
C43 C42 C41 120.7(3) . . ?
C38 C43 C44 122.8(2) . . ?
C42 C43 C38 120.2(2) . . ?
C42 C43 C44 117.0(2) . . ?
O6 C44 N4 122.4(2) . . ?
O6 C44 C43 119.3(2) . . ?
N4 C44 C43 118.1(2) . . ?
N4 C45 C46 112.7(2) . . ?
C47 C46 C45 123.8(2) . . ?
C47 C46 C51 118.0(3) . . ?
C51 C46 C45 118.1(2) . . ?
C46 C47 C48 120.1(3) . . ?
C49 C48 C47 120.7(3) . . ?
C50 C49 C48 119.1(3) . . ?
C51 C50 C49 120.4(3) . . ?
C50 C51 C46 121.6(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.500 0.000 506 140 ' '
2 0.008 1.000 0.500 505 140 ' '

_platon_squeeze_void_probe_radius 1.20
_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_mo_20180925a_1_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1980286'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H46 N7 O15 Tb'
_chemical_formula_sum            'C51 H46 N7 O15 Tb'
_chemical_formula_weight         1155.87
_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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1840(2)
_cell_length_b                   20.5165(5)
_cell_length_c                   27.5390(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.0520(10)
_cell_angle_gamma                90
_cell_volume                     5731.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10140
_reflns_number_total             13198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+3.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C17(H17A,H17B), C31(H31A,H31B),
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  N2(H2), N3(H3), N4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.33772(2) 0.87131(2) 0.29568(2) 0.03118(5) Uani 1 1 d . . . . .
C1 C 0.9607(3) 0.59846(14) 0.32598(11) 0.0290(6) Uani 1 1 d . . . . .
C2 C 0.8607(3) 0.59669(15) 0.28089(11) 0.0323(6) Uani 1 1 d . . . . .
H2A H 0.9062 0.5926 0.2515 0.039 Uiso 1 1 calc R . . . .
H2B H 0.8021 0.5597 0.2827 0.039 Uiso 1 1 calc R . . . .
C3 C 1.0477(3) 0.53769(14) 0.32541(11) 0.0320(6) Uani 1 1 d . . . . .
H3A H 1.0937 0.5374 0.2960 0.038 Uiso 1 1 calc R . . . .
H3B H 1.1131 0.5384 0.3532 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8799(3) 0.59942(15) 0.37000(11) 0.0327(7) Uani 1 1 d . . . . .
H4A H 0.8320 0.6403 0.3706 0.039 Uiso 1 1 calc R . . . .
H4B H 0.8160 0.5642 0.3672 0.039 Uiso 1 1 calc R . . . .
C5 C 1.0528(3) 0.65689(14) 0.32228(11) 0.0312(6) Uani 1 1 d . . . . .
C6 C 1.0697(3) 0.70559(15) 0.35691(12) 0.0376(7) Uani 1 1 d . . . . .
H6 H 1.0250 0.7037 0.3849 0.045 Uiso 1 1 calc R . . . .
C7 C 1.1532(3) 0.75700(16) 0.34974(12) 0.0410(8) Uani 1 1 d . . . . .
H7 H 1.1622 0.7892 0.3736 0.049 Uiso 1 1 calc R . . . .
C8 C 1.2067(3) 0.71602(16) 0.27793(13) 0.0424(8) Uani 1 1 d . . . . .
H8 H 1.2537 0.7187 0.2505 0.051 Uiso 1 1 calc R . . . .
C9 C 1.1252(3) 0.66301(16) 0.28207(12) 0.0412(8) Uani 1 1 d . . . . .
H9 H 1.1187 0.6313 0.2579 0.049 Uiso 1 1 calc R . . . .
C10 C 0.6841(3) 0.66170(14) 0.24370(11) 0.0306(6) Uani 1 1 d . . . . .
C11 C 0.6589(3) 0.61398(16) 0.20869(12) 0.0407(7) Uani 1 1 d . . . . .
H11 H 0.7120 0.5771 0.2089 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5551(4) 0.62105(18) 0.17336(14) 0.0527(9) Uani 1 1 d . . . . .
H12 H 0.5384 0.5885 0.1501 0.063 Uiso 1 1 calc R . . . .
C13 C 0.4762(4) 0.67528(18) 0.17203(13) 0.0513(9) Uani 1 1 d . . . . .
H13 H 0.4076 0.6802 0.1477 0.062 Uiso 1 1 calc R . . . .
C14 C 0.5001(3) 0.72215(17) 0.20730(12) 0.0404(7) Uani 1 1 d . . . . .
H14 H 0.4459 0.7587 0.2067 0.048 Uiso 1 1 calc R . . . .
C15 C 0.6030(3) 0.71678(14) 0.24397(11) 0.0309(6) Uani 1 1 d . . . . .
C16 C 0.6155(3) 0.77158(15) 0.27934(11) 0.0347(7) Uani 1 1 d . . . . .
C17 C 0.7548(4) 0.83990(18) 0.33618(15) 0.0573(10) Uani 1 1 d . . . . .
H17A H 0.6724 0.8621 0.3404 0.069 Uiso 1 1 calc R . . . .
H17B H 0.8095 0.8693 0.3191 0.069 Uiso 1 1 calc R . . . .
C18 C 0.8233(3) 0.82494(19) 0.38566(14) 0.0489(9) Uani 1 1 d . . . . .
C19 C 0.7761(4) 0.7787(2) 0.41610(17) 0.0679(12) Uani 1 1 d . . . . .
H19 H 0.6999 0.7558 0.4059 0.081 Uiso 1 1 calc R . . . .
C20 C 0.8403(6) 0.7660(3) 0.46147(19) 0.0921(16) Uani 1 1 d . . . . .
H20 H 0.8076 0.7346 0.4816 0.111 Uiso 1 1 calc R . . . .
C21 C 0.9521(7) 0.7998(4) 0.4765(2) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.9967 0.7908 0.5067 0.127 Uiso 1 1 calc R . . . .
C22 C 0.9987(5) 0.8469(3) 0.4472(2) 0.0974(18) Uani 1 1 d . . . . .
H22 H 1.0733 0.8707 0.4580 0.117 Uiso 1 1 calc R . . . .
C23 C 0.9356(4) 0.8591(2) 0.40186(16) 0.0656(12) Uani 1 1 d . . . . .
H23 H 0.9688 0.8906 0.3820 0.079 Uiso 1 1 calc R . . . .
C24 C 1.0310(3) 0.42227(14) 0.32095(11) 0.0296(6) Uani 1 1 d . . . . .
C25 C 1.1667(3) 0.41688(17) 0.31571(12) 0.0398(7) Uani 1 1 d . . . . .
H25 H 1.2194 0.4540 0.3160 0.048 Uiso 1 1 calc R . . . .
C26 C 1.2208(3) 0.35618(18) 0.31020(14) 0.0488(9) Uani 1 1 d . . . . .
H26 H 1.3102 0.3527 0.3061 0.059 Uiso 1 1 calc R . . . .
C27 C 1.1463(4) 0.30086(19) 0.31055(16) 0.0577(10) Uani 1 1 d . . . . .
H27 H 1.1853 0.2601 0.3085 0.069 Uiso 1 1 calc R . . . .
C28 C 1.0121(3) 0.30622(17) 0.31391(14) 0.0475(9) Uani 1 1 d . . . . .
H28 H 0.9604 0.2688 0.3129 0.057 Uiso 1 1 calc R . . . .
C29 C 0.9533(3) 0.36671(14) 0.31875(11) 0.0321(6) Uani 1 1 d . . . . .
C30 C 0.8064(3) 0.36713(14) 0.32031(11) 0.0309(6) Uani 1 1 d . . . . .
C31 C 0.6220(3) 0.37975(18) 0.37065(13) 0.0438(8) Uani 1 1 d . . . . .
H31A H 0.5673 0.3756 0.3402 0.053 Uiso 1 1 calc R . . . .
H31B H 0.5942 0.4187 0.3869 0.053 Uiso 1 1 calc R . . . .
C32 C 0.5994(3) 0.32179(19) 0.40191(13) 0.0463(8) Uani 1 1 d . . . . .
C33 C 0.6992(4) 0.2836(2) 0.42368(17) 0.0726(13) Uani 1 1 d . . . . .
H33 H 0.7863 0.2919 0.4181 0.087 Uiso 1 1 calc R . . . .
C34 C 0.6689(6) 0.2324(3) 0.4542(2) 0.104(2) Uani 1 1 d . . . . .
H34 H 0.7358 0.2065 0.4691 0.125 Uiso 1 1 calc R . . . .
C35 C 0.5408(8) 0.2205(3) 0.4619(2) 0.111(2) Uani 1 1 d . . . . .
H35 H 0.5209 0.1867 0.4825 0.133 Uiso 1 1 calc R . . . .
C36 C 0.4427(6) 0.2569(3) 0.4403(2) 0.0974(18) Uani 1 1 d . . . . .
H36 H 0.3555 0.2480 0.4454 0.117 Uiso 1 1 calc R . . . .
C37 C 0.4722(4) 0.3069(2) 0.41080(16) 0.0681(12) Uani 1 1 d . . . . .
H37 H 0.4038 0.3320 0.3961 0.082 Uiso 1 1 calc R . . . .
C38 C 0.9015(3) 0.59182(15) 0.45697(11) 0.0348(7) Uani 1 1 d . . . . .
C39 C 0.7653(3) 0.59679(19) 0.45749(13) 0.0484(9) Uani 1 1 d . . . . .
H39 H 0.7123 0.5998 0.4283 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7090(3) 0.5973(2) 0.50095(14) 0.0624(11) Uani 1 1 d . . . . .
H40 H 0.6181 0.6015 0.5009 0.075 Uiso 1 1 calc R . . . .
C41 C 0.7844(4) 0.5916(2) 0.54437(14) 0.0630(12) Uani 1 1 d . . . . .
H41 H 0.7454 0.5921 0.5737 0.076 Uiso 1 1 calc R . . . .
C42 C 0.9187(3) 0.5852(2) 0.54398(13) 0.0526(10) Uani 1 1 d . . . . .
H42 H 0.9698 0.5804 0.5735 0.063 Uiso 1 1 calc R . . . .
C43 C 0.9806(3) 0.58551(16) 0.50105(12) 0.0373(7) Uani 1 1 d . . . . .
C44 C 1.1281(3) 0.58025(17) 0.50737(12) 0.0408(8) Uani 1 1 d . . . . .
C45 C 1.3411(3) 0.5895(3) 0.47531(14) 0.0741(15) Uani 1 1 d . . . . .
H45A H 1.3701 0.5486 0.4902 0.089 Uiso 1 1 calc R . . . .
H45B H 1.3745 0.6247 0.4965 0.089 Uiso 1 1 calc R . . . .
C46 C 1.3941(3) 0.5962(2) 0.42625(13) 0.0492(9) Uani 1 1 d . . . . .
C47 C 1.4153(4) 0.5417(2) 0.39885(15) 0.0576(10) Uani 1 1 d . . . . .
H47 H 1.3996 0.5007 0.4115 0.069 Uiso 1 1 calc R . . . .
C48 C 1.4591(4) 0.5467(2) 0.35311(16) 0.0645(11) Uani 1 1 d . . . . .
H48 H 1.4726 0.5093 0.3351 0.077 Uiso 1 1 calc R . . . .
C49 C 1.4824(4) 0.6062(3) 0.33467(16) 0.0684(12) Uani 1 1 d . . . . .
H49 H 1.5105 0.6100 0.3036 0.082 Uiso 1 1 calc R . . . .
C50 C 1.4647(4) 0.6607(2) 0.36177(19) 0.0735(13) Uani 1 1 d . . . . .
H50 H 1.4826 0.7015 0.3492 0.088 Uiso 1 1 calc R . . . .
C51 C 1.4210(4) 0.6561(2) 0.40714(17) 0.0631(11) Uani 1 1 d . . . . .
H51 H 1.4094 0.6937 0.4252 0.076 Uiso 1 1 calc R . . . .
N1 N 1.2220(2) 0.76361(13) 0.31088(10) 0.0384(6) Uani 1 1 d . . . . .
N2 N 0.7272(3) 0.78176(13) 0.30623(10) 0.0439(7) Uani 1 1 d . . . . .
H2 H 0.7876 0.7524 0.3062 0.053 Uiso 1 1 calc R . . . .
N3 N 0.7586(2) 0.38779(14) 0.36005(10) 0.0411(6) Uani 1 1 d . . . . .
H3 H 0.8113 0.4074 0.3813 0.049 Uiso 1 1 calc R . . . .
N4 N 1.1966(3) 0.59175(19) 0.46954(11) 0.0588(9) Uani 1 1 d . . . . .
H4 H 1.1563 0.6005 0.4415 0.071 Uiso 1 1 calc R . . . .
N5 N 0.3654(4) 0.8738(2) 0.40031(13) 0.0713(11) Uani 1 1 d . . . . .
N6 N 0.0959(3) 0.94535(14) 0.28976(10) 0.0437(7) Uani 1 1 d . . . . .
N7 N 0.5335(3) 0.96663(15) 0.27621(12) 0.0505(7) Uani 1 1 d . . . . .
O1 O 0.78635(19) 0.65652(10) 0.27972(8) 0.0342(5) Uani 1 1 d . . . . .
O2 O 0.5186(2) 0.80888(12) 0.28187(9) 0.0477(6) Uani 1 1 d . . . . .
O3 O 0.96891(18) 0.48066(9) 0.32710(8) 0.0346(5) Uani 1 1 d . . . . .
O4 O 0.7353(2) 0.34355(10) 0.28522(8) 0.0350(5) Uani 1 1 d . . . . .
O5 O 0.96297(19) 0.59228(11) 0.41442(7) 0.0366(5) Uani 1 1 d . . . . .
O6 O 1.1834(2) 0.56607(14) 0.54714(8) 0.0533(7) Uani 1 1 d . . . . .
O7 O 0.2825(3) 0.90753(16) 0.37549(10) 0.0684(8) Uani 1 1 d . . . . .
O8 O 0.4343(3) 0.83603(14) 0.37603(10) 0.0631(7) Uani 1 1 d . . . . .
O9 O 0.3767(5) 0.8748(3) 0.44403(13) 0.142(2) Uani 1 1 d . . . . .
O10 O 0.0933(2) 0.88463(11) 0.29662(9) 0.0465(6) Uani 1 1 d . . . . .
O11 O 0.2075(2) 0.96837(11) 0.28094(10) 0.0527(6) Uani 1 1 d . . . . .
O12 O -0.0004(3) 0.97964(14) 0.29093(11) 0.0668(8) Uani 1 1 d . . . . .
O13 O 0.5044(2) 0.95365(12) 0.31889(9) 0.0496(6) Uani 1 1 d . . . . .
O14 O 0.4626(3) 0.93909(13) 0.24201(9) 0.0554(7) Uani 1 1 d . . . . .
O15 O 0.6236(3) 1.00280(16) 0.26849(13) 0.0877(11) Uani 1 1 d . . . . .


_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 N1 2.556(3) 1_455 ?
Tb1 N5 2.871(4) . ?
Tb1 N6 2.886(3) . ?
Tb1 N7 2.877(3) . ?
Tb1 O2 2.303(2) . ?
Tb1 O4 2.356(2) 2_655 ?
Tb1 O7 2.432(3) . ?
Tb1 O8 2.450(3) . ?
Tb1 O10 2.507(2) . ?
Tb1 O11 2.407(2) . ?
Tb1 O13 2.440(2) . ?
Tb1 O14 2.463(2) . ?
C1 C2 1.536(4) . ?
C1 C3 1.531(4) . ?
C1 C4 1.524(4) . ?
C1 C5 1.531(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O1 1.441(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 O3 1.422(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 O5 1.432(3) . ?
C5 C6 1.381(4) . ?
C5 C9 1.389(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(4) . ?
C7 H7 0.9300 . ?
C7 N1 1.336(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C8 N1 1.333(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 C15 1.400(4) . ?
C10 O1 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(4) . ?
C15 C16 1.486(4) . ?
C16 N2 1.318(4) . ?
C16 O2 1.256(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.507(5) . ?
C17 N2 1.463(4) . ?
C18 C19 1.380(6) . ?
C18 C23 1.381(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(4) . ?
C24 C29 1.386(4) . ?
C24 O3 1.372(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(4) . ?
C29 C30 1.500(4) . ?
C30 N3 1.307(4) . ?
C30 O4 1.252(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.498(5) . ?
C31 N3 1.456(4) . ?
C32 C33 1.378(5) . ?
C32 C37 1.374(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.363(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.344(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(4) . ?
C38 C43 1.402(4) . ?
C38 O5 1.376(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(4) . ?
C43 C44 1.501(4) . ?
C44 N4 1.325(4) . ?
C44 O6 1.222(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.505(5) . ?
C45 N4 1.467(4) . ?
C46 C47 1.376(5) . ?
C46 C51 1.374(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.352(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.366(6) . ?
C51 H51 0.9300 . ?
N1 Tb1 2.556(3) 1_655 ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
N5 O7 1.247(5) . ?
N5 O8 1.275(5) . ?
N5 O9 1.200(5) . ?
N6 O10 1.261(3) . ?
N6 O11 1.274(4) . ?
N6 O12 1.210(3) . ?
N7 O13 1.265(4) . ?
N7 O14 1.268(4) . ?
N7 O15 1.214(4) . ?
O4 Tb1 2.356(2) 2_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Tb1 N5 81.78(10) 1_455 . ?
N1 Tb1 N6 93.48(8) 1_455 . ?
N1 Tb1 N7 162.81(9) 1_455 . ?
N5 Tb1 N6 93.15(11) . . ?
N5 Tb1 N7 99.59(10) . . ?
N7 Tb1 N6 103.51(9) . . ?
O2 Tb1 N1 86.19(8) . 1_455 ?
O2 Tb1 N5 99.59(11) . . ?
O2 Tb1 N6 167.06(8) . . ?
O2 Tb1 N7 76.68(9) . . ?
O2 Tb1 O4 84.26(8) . 2_655 ?
O2 Tb1 O7 124.83(9) . . ?
O2 Tb1 O8 73.82(10) . . ?
O2 Tb1 O10 150.70(8) . . ?
O2 Tb1 O11 150.36(9) . . ?
O2 Tb1 O13 83.10(9) . . ?
O2 Tb1 O14 75.64(9) . . ?
O4 Tb1 N1 80.45(8) 2_655 1_455 ?
O4 Tb1 N5 161.52(9) 2_655 . ?
O4 Tb1 N6 82.94(8) 2_655 . ?
O4 Tb1 N7 98.88(9) 2_655 . ?
O4 Tb1 O7 148.16(9) 2_655 . ?
O4 Tb1 O8 148.30(9) 2_655 . ?
O4 Tb1 O10 78.75(8) 2_655 . ?
O4 Tb1 O11 85.24(8) 2_655 . ?
O4 Tb1 O13 124.72(8) 2_655 . ?
O4 Tb1 O14 72.89(8) 2_655 . ?
O7 Tb1 N1 88.25(10) . 1_455 ?
O7 Tb1 N5 25.53(10) . . ?
O7 Tb1 N6 68.05(9) . . ?
O7 Tb1 N7 100.37(10) . . ?
O7 Tb1 O8 51.74(10) . . ?
O7 Tb1 O10 69.43(9) . . ?
O7 Tb1 O13 76.27(10) . . ?
O7 Tb1 O14 122.85(10) . . ?
O8 Tb1 N1 75.59(9) . 1_455 ?
O8 Tb1 N5 26.22(10) . . ?
O8 Tb1 N6 118.64(10) . . ?
O8 Tb1 N7 98.01(10) . . ?
O8 Tb1 O10 110.07(9) . . ?
O8 Tb1 O14 121.40(9) . . ?
O10 Tb1 N1 67.65(8) . 1_455 ?
O10 Tb1 N5 89.85(10) . . ?
O10 Tb1 N6 25.83(8) . . ?
O10 Tb1 N7 129.28(8) . . ?
O11 Tb1 N1 119.18(8) . 1_455 ?
O11 Tb1 N5 99.11(11) . . ?
O11 Tb1 N6 25.88(8) . . ?
O11 Tb1 N7 77.68(8) . . ?
O11 Tb1 O7 74.46(10) . . ?
O11 Tb1 O8 124.62(10) . . ?
O11 Tb1 O10 51.59(8) . . ?
O11 Tb1 O13 80.31(9) . . ?
O11 Tb1 O14 74.79(9) . . ?
O13 Tb1 N1 151.14(9) . 1_455 ?
O13 Tb1 N5 73.75(10) . . ?
O13 Tb1 N6 102.77(9) . . ?
O13 Tb1 N7 25.91(8) . . ?
O13 Tb1 O8 75.71(9) . . ?
O13 Tb1 O10 126.20(8) . . ?
O13 Tb1 O14 51.84(8) . . ?
O14 Tb1 N1 148.90(9) . 1_455 ?
O14 Tb1 N5 125.59(10) . . ?
O14 Tb1 N6 98.75(9) . . ?
O14 Tb1 N7 26.02(8) . . ?
O14 Tb1 O10 120.69(8) . . ?
C3 C1 C2 108.4(2) . . ?
C3 C1 C5 106.2(2) . . ?
C4 C1 C2 106.1(2) . . ?
C4 C1 C3 111.9(2) . . ?
C4 C1 C5 114.8(2) . . ?
C5 C1 C2 109.4(2) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C2 C1 107.9(2) . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C3 H3A 109.7 . . ?
C1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O3 C3 C1 109.9(2) . . ?
O3 C3 H3A 109.7 . . ?
O3 C3 H3B 109.7 . . ?
C1 C4 H4A 109.4 . . ?
C1 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O5 C4 C1 111.0(2) . . ?
O5 C4 H4A 109.4 . . ?
O5 C4 H4B 109.4 . . ?
C6 C5 C1 124.1(3) . . ?
C6 C5 C9 116.3(3) . . ?
C9 C5 C1 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 117.8 . . ?
N1 C7 C6 124.4(3) . . ?
N1 C7 H7 117.8 . . ?
C9 C8 H8 118.1 . . ?
N1 C8 H8 118.1 . . ?
N1 C8 C9 123.8(3) . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C15 120.1(3) . . ?
O1 C10 C11 122.0(3) . . ?
O1 C10 C15 117.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C16 126.7(3) . . ?
C14 C15 C10 117.8(3) . . ?
C14 C15 C16 115.5(3) . . ?
N2 C16 C15 120.6(3) . . ?
O2 C16 C15 118.3(3) . . ?
O2 C16 N2 121.1(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N2 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
N2 C17 C18 113.2(3) . . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 C23 118.4(4) . . ?
C23 C18 C17 119.5(4) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C29 C24 C25 119.6(3) . . ?
O3 C24 C25 123.3(3) . . ?
O3 C24 C29 117.1(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 119.3(3) . . ?
C24 C29 C30 124.1(3) . . ?
C28 C29 C30 116.6(3) . . ?
N3 C30 C29 118.1(3) . . ?
O4 C30 C29 119.1(3) . . ?
O4 C30 N3 122.6(3) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
N3 C31 H31A 108.8 . . ?
N3 C31 H31B 108.8 . . ?
N3 C31 C32 113.8(3) . . ?
C33 C32 C31 123.9(3) . . ?
C37 C32 C31 118.3(3) . . ?
C37 C32 C33 117.8(4) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.3(5) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 H37 118.8 . . ?
C36 C37 C32 122.4(5) . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C43 119.6(3) . . ?
O5 C38 C39 122.4(3) . . ?
O5 C38 C43 117.9(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.9(3) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(3) . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C44 126.8(3) . . ?
C42 C43 C38 117.9(3) . . ?
C42 C43 C44 115.2(3) . . ?
N4 C44 C43 119.2(3) . . ?
O6 C44 C43 119.9(3) . . ?
O6 C44 N4 120.9(3) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
N4 C45 H45A 109.8 . . ?
N4 C45 H45B 109.8 . . ?
N4 C45 C46 109.6(3) . . ?
C47 C46 C45 120.3(4) . . ?
C51 C46 C45 121.6(4) . . ?
C51 C46 C47 118.1(4) . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(4) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(4) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.3(4) . . ?
C50 C51 H51 119.9 . . ?
C7 N1 Tb1 120.0(2) . 1_655 ?
C8 N1 Tb1 123.3(2) . 1_655 ?
C8 N1 C7 115.7(3) . . ?
C16 N2 C17 124.0(3) . . ?
C16 N2 H2 118.0 . . ?
C17 N2 H2 118.0 . . ?
C30 N3 C31 124.4(3) . . ?
C30 N3 H3 117.8 . . ?
C31 N3 H3 117.8 . . ?
C44 N4 C45 120.1(3) . . ?
C44 N4 H4 119.9 . . ?
C45 N4 H4 119.9 . . ?
O7 N5 Tb1 57.18(19) . . ?
O7 N5 O8 115.3(3) . . ?
O8 N5 Tb1 58.16(18) . . ?
O9 N5 Tb1 179.9(5) . . ?
O9 N5 O7 122.8(5) . . ?
O9 N5 O8 121.9(5) . . ?
O10 N6 Tb1 60.05(15) . . ?
O10 N6 O11 115.2(3) . . ?
O11 N6 Tb1 55.56(14) . . ?
O12 N6 Tb1 174.0(3) . . ?
O12 N6 O10 122.9(3) . . ?
O12 N6 O11 121.9(3) . . ?
O13 N7 Tb1 57.40(16) . . ?
O13 N7 O14 115.6(3) . . ?
O14 N7 Tb1 58.46(16) . . ?
O15 N7 Tb1 174.7(3) . . ?
O15 N7 O13 122.3(3) . . ?
O15 N7 O14 122.2(3) . . ?
C10 O1 C2 116.4(2) . . ?
C16 O2 Tb1 172.9(2) . . ?
C24 O3 C3 116.5(2) . . ?
C30 O4 Tb1 138.53(19) . 2_645 ?
C38 O5 C4 116.7(2) . . ?
N5 O7 Tb1 97.3(2) . . ?
N5 O8 Tb1 95.6(2) . . ?
N6 O10 Tb1 94.12(18) . . ?
N6 O11 Tb1 98.55(18) . . ?
N7 O13 Tb1 96.70(19) . . ?
N7 O14 Tb1 95.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
