# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_gdp_a
_database_code_depnum_ccdc_archive 'CCDC 2260160'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_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         
'C30 H40 Gd N8 O6, C48 H44 Gd N12 O4, 2(C3 H7 N O), 0.65(O2)'
_chemical_formula_sum            'C84 H100.60 Gd2 N22 O13.30'
_chemical_formula_weight         1945.76
_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.561(5)
_cell_length_b                   10.410(3)
_cell_length_c                   24.663(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.452(14)
_cell_angle_gamma                90
_cell_volume                     4324(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8627
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8441.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1986
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                7515
_reflns_number_total             10314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.047
_refine_diff_density_min         -2.903
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.080
_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)+(0.0171P)²+18.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C40-O6
 1.24 with sigma of 0.01
 C40-N10
 1.32 with sigma of 0.01
 N10-C41 = N10-C42
 1.5 with sigma of 0.01
 C40-C41 = C40-C42 = C42-C41
 2.46 with sigma of 0.02
3. Restrained planarity
 O6, N10, C40, C41, C42
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: O7(0.65)
6.a Rotating group:
 O5(H5A,H5B)
6.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C12(H12A,H12B), C13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C11(H11), C35(H35), C9(H9), C5(H5), C33(H33), C7(H7),
 C8(H8), C19(H19), C20(H20), C29(H29), C31(H31), C37(H37), C23(H23), C21(H21),
 C22(H22), C32(H32), C30(H30), C40(H40)
6.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C24(H24A,H24B,H24C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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
Gd1 Gd 0.2500 0.71639(3) 0.7500 0.01458(9) Uani 1 2 d S T P . .
Gd2 Gd 0.7500 0.26350(3) 0.7500 0.01250(9) Uani 1 2 d S T P . .
O5 O 0.37586(19) 0.7725(3) 0.73623(15) 0.0189(8) Uani 1 1 d . . . . .
H5A H 0.3685 0.8210 0.7060 0.028 Uiso 1 1 d GR . . . .
H5B H 0.3989 0.7033 0.7280 0.028 Uiso 1 1 d GR . . . .
O1 O 0.8405(2) 0.1298(3) 0.72455(15) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.1931(2) 0.6536(3) 0.65803(15) 0.0198(8) Uani 1 1 d . . . . .
O4 O 0.1740(2) 0.5271(3) 0.75640(17) 0.0238(9) Uani 1 1 d . . . . .
O2 O 0.6463(2) 0.4067(3) 0.71738(15) 0.0213(8) Uani 1 1 d . . . . .
N4 N 0.7285(2) 0.3710(4) 0.83934(17) 0.0165(9) Uani 1 1 d . . . . .
N8 N 0.2123(3) 0.7158(4) 0.52284(19) 0.0243(10) Uani 1 1 d . . . . .
N7 N 0.1966(3) 0.6370(4) 0.56426(19) 0.0219(10) Uani 1 1 d . . . . .
N9 N 0.2226(2) 0.9223(4) 0.69122(18) 0.0170(9) Uani 1 1 d . . . . .
N5 N 0.4993(3) 0.5942(4) 0.74900(19) 0.0224(10) Uani 1 1 d . . . . .
N2 N 1.0281(3) -0.0136(4) 0.7722(2) 0.0212(10) Uani 1 1 d . . . . .
N3 N 0.8316(2) 0.1591(4) 0.84233(18) 0.0173(9) Uani 1 1 d . . . . .
N6 N 0.5335(2) 0.5296(4) 0.71227(19) 0.0189(9) Uani 1 1 d . . . . .
C26 C 0.2197(3) 0.8316(5) 0.6018(2) 0.0183(11) Uani 1 1 d . . . . .
N1 N 0.9633(2) 0.0356(4) 0.73051(19) 0.0181(9) Uani 1 1 d . . . . .
N00I N 0.1410(3) 0.3442(4) 0.7937(2) 0.0270(11) Uani 1 1 d . . . . .
C4 C 0.9653(3) 0.0460(5) 0.6738(2) 0.0174(11) Uani 1 1 d . . . . .
C25 C 0.2017(3) 0.7054(5) 0.6133(2) 0.0196(11) Uani 1 1 d . . . . .
C6 C 1.0094(3) -0.0328(6) 0.5962(2) 0.0294(13) Uani 1 1 d . . . . .
H6 H 1.0374 -0.0942 0.5808 0.035 Uiso 1 1 calc R . . . .
C3 C 1.0102(3) 0.0037(5) 0.8204(2) 0.0170(11) Uani 1 1 d . . . . .
C14 C 0.6728(3) 0.4467(5) 0.8446(2) 0.0190(11) Uani 1 1 d . . . . .
H14 H 0.6731 0.4725 0.8816 0.023 Uiso 1 1 calc R . . . .
C2 C 0.9365(3) 0.0624(5) 0.8123(2) 0.0173(10) Uani 1 1 d . . . . .
C1 C 0.9063(3) 0.0831(5) 0.7537(2) 0.0156(10) Uani 1 1 d . . . . .
C11 C 0.8972(3) 0.0985(5) 0.8537(2) 0.0173(10) Uani 1 1 d . . . . .
H11 H 0.9216 0.0757 0.8920 0.021 Uiso 1 1 calc R . . . .
C17 C 0.5459(3) 0.5713(5) 0.8000(2) 0.0214(11) Uani 1 1 d . . . . .
C35 C 0.2214(3) 0.9354(5) 0.6389(2) 0.0181(11) Uani 1 1 d . . . . .
H35 H 0.2216 1.0201 0.6245 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4948(3) 0.5243(5) 0.6537(2) 0.0232(12) Uani 1 1 d . . . . .
C9 C 0.9279(3) 0.1468(5) 0.6409(2) 0.0202(11) Uani 1 1 d . . . . .
H9 H 0.9004 0.2093 0.6563 0.024 Uiso 1 1 calc R . . . .
C27 C 0.2246(3) 0.8299(5) 0.5457(2) 0.0218(11) Uani 1 1 d . . . . .
C5 C 1.0078(3) -0.0441(5) 0.6519(2) 0.0244(12) Uani 1 1 d . . . . .
H5 H 1.0352 -0.1123 0.6749 0.029 Uiso 1 1 calc R . . . .
C36 C 0.2170(3) 1.0405(5) 0.7228(2) 0.0203(11) Uani 1 1 d . . . . .
H36A H 0.1650 1.0439 0.7310 0.024 Uiso 1 1 calc R . . . .
H36B H 0.2215 1.1168 0.7000 0.024 Uiso 1 1 calc R . . . .
C28 C 0.1772(3) 0.5072(5) 0.5524(2) 0.0267(13) Uani 1 1 d . . . . .
C15 C 0.6024(3) 0.4683(5) 0.7414(2) 0.0201(11) Uani 1 1 d . . . . .
C33 C 0.2044(4) 0.4436(6) 0.5126(3) 0.0346(15) Uani 1 1 d . . . . .
H33 H 0.2368 0.4868 0.4934 0.042 Uiso 1 1 calc R . . . .
C7 C 0.9704(3) 0.0671(6) 0.5634(2) 0.0296(13) Uani 1 1 d . . . . .
H7 H 0.9712 0.0742 0.5251 0.036 Uiso 1 1 calc R . . . .
C12 C 0.8021(3) 0.1906(5) 0.8910(2) 0.0213(12) Uani 1 1 d . . . . .
H12A H 0.8418 0.1646 0.9265 0.026 Uiso 1 1 calc R . . . .
H12B H 0.7523 0.1428 0.8881 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6114(3) 0.4933(5) 0.7985(2) 0.0182(11) Uani 1 1 d . . . . .
C8 C 0.9301(3) 0.1571(5) 0.5859(2) 0.0249(12) Uani 1 1 d . . . . .
H8 H 0.9039 0.2265 0.5631 0.030 Uiso 1 1 calc R . . . .
C34 C 0.2462(3) 0.9391(5) 0.5138(2) 0.0265(13) Uani 1 1 d . . . . .
H34A H 0.2974 0.9214 0.5068 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.2501 1.0182 0.5360 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.2052 0.9495 0.4777 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.5078(3) 0.4210(5) 0.6217(2) 0.0255(12) Uani 1 1 d . . . . .
H19 H 0.5431 0.3540 0.6390 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0676(3) -0.0347(5) 0.8750(2) 0.0242(12) Uani 1 1 d . . . . .
H10A H 1.1129 -0.0788 0.8676 0.036 Uiso 1 1 calc GR . . . .
H10B H 1.0414 -0.0927 0.8954 0.036 Uiso 1 1 calc GR . . . .
H10C H 1.0863 0.0419 0.8980 0.036 Uiso 1 1 calc GR . . . .
C39 C 0.1514(4) 0.2626(6) 0.8428(3) 0.0411(16) Uani 1 1 d . . . . .
H39A H 0.1954 0.2951 0.8738 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.1632 0.1748 0.8334 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.1025 0.2627 0.8546 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.4694(4) 0.4163(6) 0.5646(3) 0.0357(15) Uani 1 1 d . . . . .
H20 H 0.4776 0.3449 0.5430 0.043 Uiso 1 1 calc R . . . .
C29 C 0.1314(4) 0.4431(6) 0.5812(3) 0.0424(18) Uani 1 1 d . . . . .
H29 H 0.1127 0.4865 0.6088 0.051 Uiso 1 1 calc R . . . .
C31 C 0.1387(4) 0.2519(6) 0.5283(3) 0.0468(18) Uani 1 1 d . . . . .
H31 H 0.1246 0.1646 0.5196 0.056 Uiso 1 1 calc R . . . .
C37 C 0.1815(3) 0.4512(5) 0.7956(3) 0.0260(13) Uani 1 1 d . . . . .
H37 H 0.2197 0.4714 0.8303 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7868(3) 0.3325(5) 0.8920(2) 0.0193(12) Uani 1 1 d . . . . .
H13A H 0.7665 0.3534 0.9246 0.023 Uiso 1 1 calc R . . . .
H13B H 0.8370 0.3801 0.8965 0.023 Uiso 1 1 calc R . . . .
C23 C 0.4437(4) 0.6215(6) 0.6283(3) 0.0377(16) Uani 1 1 d . . . . .
H23 H 0.4343 0.6917 0.6501 0.045 Uiso 1 1 calc R . . . .
C21 C 0.4194(4) 0.5141(7) 0.5386(3) 0.0465(18) Uani 1 1 d . . . . .
H21 H 0.3943 0.5117 0.4990 0.056 Uiso 1 1 calc R . . . .
C22 C 0.4062(4) 0.6162(7) 0.5711(3) 0.0480(19) Uani 1 1 d . . . . .
H22 H 0.3709 0.6831 0.5538 0.058 Uiso 1 1 calc R . . . .
C38 C 0.0796(3) 0.3071(6) 0.7428(3) 0.0375(16) Uani 1 1 d . . . . .
H38A H 0.0923 0.2227 0.7301 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.0769 0.3707 0.7130 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.0283 0.3030 0.7510 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.5245(3) 0.6183(6) 0.8510(3) 0.0319(14) Uani 1 1 d . . . . .
H24A H 0.5566 0.6940 0.8663 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.5348 0.5505 0.8797 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.4681 0.6413 0.8404 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.1840(5) 0.3160(6) 0.5009(3) 0.0468(18) Uani 1 1 d . . . . .
H32 H 0.2021 0.2724 0.4730 0.056 Uiso 1 1 calc R . . . .
N10 N 0.3062(4) 1.2107(5) 0.3699(3) 0.073(2) Uani 1 1 d D . . . .
C30 C 0.1133(4) 0.3158(7) 0.5693(3) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.0829 0.2709 0.5895 0.063 Uiso 1 1 calc R . . . .
O6 O 0.3618(6) 1.1381(8) 0.4548(4) 0.146(4) Uani 1 1 d D U . . .
C41 C 0.2281(5) 1.1530(8) 0.3542(4) 0.080(3) Uani 1 1 d D . . . .
H41A H 0.2260 1.0847 0.3265 0.121 Uiso 1 1 calc GR . . . .
H41B H 0.1882 1.2186 0.3377 0.121 Uiso 1 1 calc GR . . . .
H41C H 0.2171 1.1167 0.3879 0.121 Uiso 1 1 calc GR . . . .
C40 C 0.3642(7) 1.1995(9) 0.4159(4) 0.144(6) Uani 1 1 d D U . . .
H40 H 0.4120 1.2445 0.4179 0.173 Uiso 1 1 calc R . . . .
O7 O 0.5129(8) 1.0729(11) 0.5004(5) 0.114(4) Uani 0.65 1 d . . . . .
C42 C 0.3225(7) 1.2901(11) 0.3244(5) 0.164(7) Uani 1 1 d D . . . .
H42A H 0.3214 1.2354 0.2919 0.247 Uiso 1 1 calc GR . . . .
H42B H 0.3750 1.3300 0.3384 0.247 Uiso 1 1 calc GR . . . .
H42C H 0.2820 1.3571 0.3130 0.247 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
Gd1 O5 2.401(3) . ?
Gd1 O5 2.402(3) 2_556 ?
Gd1 O3 2.299(4) . ?
Gd1 O3 2.299(4) 2_556 ?
Gd1 O4 2.410(4) 2_556 ?
Gd1 O4 2.410(4) . ?
Gd1 N9 2.556(4) . ?
Gd1 N9 2.556(4) 2_556 ?
Gd2 O1 2.329(3) 2_656 ?
Gd2 O1 2.329(3) . ?
Gd2 O2 2.314(3) . ?
Gd2 O2 2.314(3) 2_656 ?
Gd2 N4 2.592(4) 2_656 ?
Gd2 N4 2.592(4) . ?
Gd2 N3 2.564(4) 2_656 ?
Gd2 N3 2.564(4) . ?
O5 H5A 0.8780 . ?
O5 H5B 0.8779 . ?
O1 C1 1.271(6) . ?
O3 C25 1.274(6) . ?
O4 C37 1.227(7) . ?
O2 C15 1.271(6) . ?
N4 C14 1.291(6) . ?
N4 C13 1.465(6) . ?
N8 N7 1.397(6) . ?
N8 C27 1.306(7) . ?
N7 C25 1.385(7) . ?
N7 C28 1.404(7) . ?
N9 C35 1.292(6) . ?
N9 C36 1.475(6) . ?
N5 N6 1.393(6) . ?
N5 C17 1.314(7) . ?
N2 N1 1.397(5) . ?
N2 C3 1.326(7) . ?
N3 C11 1.273(6) . ?
N3 C12 1.472(6) . ?
N6 C18 1.411(7) . ?
N6 C15 1.377(6) . ?
C26 C25 1.400(7) . ?
C26 C35 1.411(7) . ?
C26 C27 1.409(7) . ?
N1 C4 1.414(6) . ?
N1 C1 1.378(6) . ?
N00I C39 1.450(7) . ?
N00I C37 1.314(7) . ?
N00I C38 1.456(7) . ?
C4 C9 1.374(7) . ?
C4 C5 1.397(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(8) . ?
C6 C7 1.377(8) . ?
C3 C2 1.394(6) . ?
C3 C10 1.490(7) . ?
C14 H14 0.9500 . ?
C14 C16 1.412(7) . ?
C2 C1 1.408(7) . ?
C2 C11 1.434(7) . ?
C11 H11 0.9500 . ?
C17 C16 1.417(7) . ?
C17 C24 1.492(7) . ?
C35 H35 0.9500 . ?
C18 C19 1.392(8) . ?
C18 C23 1.380(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(7) . ?
C27 C34 1.492(7) . ?
C5 H5 0.9500 . ?
C36 C36 1.503(10) 2_556 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C28 C33 1.375(8) . ?
C28 C29 1.386(8) . ?
C15 C16 1.398(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.503(7) . ?
C8 H8 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.378(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.357(10) . ?
C31 C30 1.385(9) . ?
C37 H37 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.378(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(10) . ?
C22 H22 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32 0.9500 . ?
N10 C41 1.447(7) . ?
N10 C40 1.297(8) . ?
N10 C42 1.485(8) . ?
C30 H30 0.9500 . ?
O6 C40 1.163(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40 0.9500 . ?
O7 O7 1.58(2) 3_676 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O5 Gd1 O5 151.82(16) . 2_556 ?
O5 Gd1 O4 68.94(12) 2_556 . ?
O5 Gd1 O4 139.23(12) 2_556 2_556 ?
O5 Gd1 O4 139.23(12) . . ?
O5 Gd1 O4 68.94(12) . 2_556 ?
O5 Gd1 N9 75.45(12) 2_556 2_556 ?
O5 Gd1 N9 80.97(12) . 2_556 ?
O5 Gd1 N9 75.45(12) . . ?
O5 Gd1 N9 80.96(12) 2_556 . ?
O3 Gd1 O5 95.16(12) . . ?
O3 Gd1 O5 92.78(12) 2_556 . ?
O3 Gd1 O5 95.16(12) 2_556 2_556 ?
O3 Gd1 O5 92.78(12) . 2_556 ?
O3 Gd1 O3 146.96(17) . 2_556 ?
O3 Gd1 O4 78.29(13) 2_556 . ?
O3 Gd1 O4 74.82(13) 2_556 2_556 ?
O3 Gd1 O4 74.82(13) . . ?
O3 Gd1 O4 78.29(13) . 2_556 ?
O3 Gd1 N9 139.24(13) 2_556 . ?
O3 Gd1 N9 73.70(13) . . ?
O3 Gd1 N9 73.70(13) 2_556 2_556 ?
O3 Gd1 N9 139.24(13) . 2_556 ?
O4 Gd1 O4 70.34(17) . 2_556 ?
O4 Gd1 N9 134.73(13) . . ?
O4 Gd1 N9 134.73(13) 2_556 2_556 ?
O4 Gd1 N9 131.86(13) 2_556 . ?
O4 Gd1 N9 131.86(13) . 2_556 ?
N9 Gd1 N9 66.02(19) 2_556 . ?
O1 Gd2 O1 106.59(18) . 2_656 ?
O1 Gd2 N4 139.62(12) . . ?
O1 Gd2 N4 75.78(13) . 2_656 ?
O1 Gd2 N4 75.78(13) 2_656 . ?
O1 Gd2 N4 139.62(12) 2_656 2_656 ?
O1 Gd2 N3 76.10(13) . 2_656 ?
O1 Gd2 N3 76.10(13) 2_656 . ?
O1 Gd2 N3 74.54(12) . . ?
O1 Gd2 N3 74.54(13) 2_656 2_656 ?
O2 Gd2 O1 145.21(12) . . ?
O2 Gd2 O1 87.07(13) . 2_656 ?
O2 Gd2 O1 145.21(12) 2_656 2_656 ?
O2 Gd2 O1 87.07(13) 2_656 . ?
O2 Gd2 O2 99.79(18) 2_656 . ?
O2 Gd2 N4 73.48(13) 2_656 . ?
O2 Gd2 N4 73.49(13) . 2_656 ?
O2 Gd2 N4 74.21(13) . . ?
O2 Gd2 N4 74.22(13) 2_656 2_656 ?
O2 Gd2 N3 140.25(13) 2_656 2_656 ?
O2 Gd2 N3 77.13(13) . 2_656 ?
O2 Gd2 N3 77.13(13) 2_656 . ?
O2 Gd2 N3 140.25(12) . . ?
N4 Gd2 N4 128.84(19) . 2_656 ?
N3 Gd2 N4 66.88(13) 2_656 2_656 ?
N3 Gd2 N4 139.36(13) 2_656 . ?
N3 Gd2 N4 66.88(13) . . ?
N3 Gd2 N4 139.36(13) . 2_656 ?
N3 Gd2 N3 129.83(19) 2_656 . ?
Gd1 O5 H5A 109.9 . . ?
Gd1 O5 H5B 109.6 . . ?
H5A O5 H5B 104.1 . . ?
C1 O1 Gd2 131.0(3) . . ?
C25 O3 Gd1 127.5(3) . . ?
C37 O4 Gd1 129.8(4) . . ?
C15 O2 Gd2 133.2(3) . . ?
C14 N4 Gd2 130.2(3) . . ?
C14 N4 C13 116.0(4) . . ?
C13 N4 Gd2 113.8(3) . . ?
C27 N8 N7 105.1(4) . . ?
N8 N7 C28 119.9(4) . . ?
C25 N7 N8 111.1(4) . . ?
C25 N7 C28 129.0(5) . . ?
C35 N9 Gd1 127.1(3) . . ?
C35 N9 C36 117.0(4) . . ?
C36 N9 Gd1 115.5(3) . . ?
C17 N5 N6 105.6(4) . . ?
C3 N2 N1 105.1(4) . . ?
C11 N3 Gd2 130.5(3) . . ?
C11 N3 C12 115.9(4) . . ?
C12 N3 Gd2 113.1(3) . . ?
N5 N6 C18 120.9(4) . . ?
C15 N6 N5 111.2(4) . . ?
C15 N6 C18 127.7(4) . . ?
C25 C26 C35 123.5(5) . . ?
C25 C26 C27 105.5(5) . . ?
C27 C26 C35 130.6(5) . . ?
N2 N1 C4 120.9(4) . . ?
C1 N1 N2 111.2(4) . . ?
C1 N1 C4 127.5(4) . . ?
C39 N00I C38 116.9(5) . . ?
C37 N00I C39 121.8(5) . . ?
C37 N00I C38 121.1(5) . . ?
C9 C4 N1 119.9(4) . . ?
C9 C4 C5 120.3(5) . . ?
C5 C4 N1 119.7(5) . . ?
O3 C25 N7 123.0(5) . . ?
O3 C25 C26 131.5(5) . . ?
N7 C25 C26 105.5(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.1(5) . . ?
N2 C3 C2 112.1(5) . . ?
N2 C3 C10 120.2(4) . . ?
C2 C3 C10 127.7(5) . . ?
N4 C14 H14 118.1 . . ?
N4 C14 C16 123.9(5) . . ?
C16 C14 H14 118.1 . . ?
C3 C2 C1 106.2(4) . . ?
C3 C2 C11 128.8(5) . . ?
C1 C2 C11 125.0(5) . . ?
O1 C1 N1 123.6(5) . . ?
O1 C1 C2 131.0(5) . . ?
N1 C1 C2 105.3(4) . . ?
N3 C11 C2 124.1(5) . . ?
N3 C11 H11 117.9 . . ?
C2 C11 H11 117.9 . . ?
N5 C17 C16 111.7(5) . . ?
N5 C17 C24 120.7(5) . . ?
C16 C17 C24 127.5(5) . . ?
N9 C35 C26 123.9(5) . . ?
N9 C35 H35 118.0 . . ?
C26 C35 H35 118.0 . . ?
C19 C18 N6 120.2(5) . . ?
C23 C18 N6 119.9(5) . . ?
C23 C18 C19 119.9(6) . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C8 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
N8 C27 C26 112.8(5) . . ?
N8 C27 C34 120.0(5) . . ?
C26 C27 C34 127.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
N9 C36 C36 108.7(3) . 2_556 ?
N9 C36 H36A 109.9 . . ?
N9 C36 H36B 109.9 . . ?
C36 C36 H36A 109.9 2_556 . ?
C36 C36 H36B 109.9 2_556 . ?
H36A C36 H36B 108.3 . . ?
C33 C28 N7 119.9(5) . . ?
C33 C28 C29 120.2(5) . . ?
C29 C28 N7 119.9(5) . . ?
O2 C15 N6 123.5(5) . . ?
O2 C15 C16 130.8(5) . . ?
N6 C15 C16 105.7(4) . . ?
C28 C33 H33 120.4 . . ?
C28 C33 C32 119.3(6) . . ?
C32 C33 H33 120.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
N3 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
N3 C12 C13 109.8(4) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C14 C16 C17 128.1(5) . . ?
C15 C16 C14 126.1(5) . . ?
C15 C16 C17 105.8(5) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N00I C39 H39A 109.5 . . ?
N00I C39 H39B 109.5 . . ?
N00I C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C32 C31 H31 120.6 . . ?
C32 C31 C30 118.9(6) . . ?
C30 C31 H31 120.6 . . ?
O4 C37 N00I 125.5(6) . . ?
O4 C37 H37 117.3 . . ?
N00I C37 H37 117.3 . . ?
N4 C13 C12 109.7(4) . . ?
N4 C13 H13A 109.7 . . ?
N4 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 118.9(6) . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N00I C38 H38A 109.5 . . ?
N00I C38 H38B 109.5 . . ?
N00I C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C41 N10 C42 113.6(7) . . ?
C40 N10 C41 130.3(9) . . ?
C40 N10 C42 116.0(8) . . ?
C29 C30 C31 121.0(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C40 H40 117.7 . . ?
O6 C40 N10 124.6(13) . . ?
O6 C40 H40 117.7 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_dyp
_database_code_depnum_ccdc_archive 'CCDC 2260162'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2024-05-30 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            'C84 H99 Dy2 N22 O13'
_chemical_formula_weight         1949.85

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.539(2)
_cell_length_b                   10.4381(10)
_cell_length_c                   24.728(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.211(4)
_cell_angle_gamma                90
_cell_volume                     4347.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.58
_exptl_crystal_description       parallelograme
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.780
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52297
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13408
_reflns_number_gt                10405
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0495P)²+10.9915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13408
_refine_ls_number_parameters     557
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.995
_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
Dy1 Dy 0.250000 0.73441(2) 0.250000 0.01128(6) Uani 1 2 d S T P . .
N1 N 0.46289(17) 0.9615(3) 0.23003(12) 0.0162(6) Uani 1 1 d . . . . .
N2 N 0.52785(17) 1.0120(3) 0.27106(13) 0.0173(6) Uani 1 1 d . . . . .
N3 N 0.32990(17) 0.8396(3) 0.34171(12) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.22890(16) 0.6263(3) 0.33894(12) 0.0154(5) Uani 1 1 d . . . . .
N5 N 0.03363(18) 0.4700(3) 0.21181(13) 0.0199(6) Uani 1 1 d . . . . .
N6 N -0.00088(18) 0.4039(3) 0.24772(14) 0.0219(6) Uani 1 1 d . . . . .
O1 O 0.33998(14) 0.8667(2) 0.22441(10) 0.0180(5) Uani 1 1 d . . . . .
O2 O 0.14658(15) 0.5950(3) 0.21752(11) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.40542(19) 0.9140(3) 0.25319(14) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.5098(2) 0.9944(3) 0.31928(15) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.43559(19) 0.9356(3) 0.31142(14) 0.0156(6) Uani 1 1 d . . . . .
C4 C 0.46512(19) 0.9519(3) 0.17340(14) 0.0158(6) Uani 1 1 d . . . . .
C5 C 0.4268(2) 0.8503(3) 0.13994(15) 0.0184(7) Uani 1 1 d . . . . .
H5A H 0.398970 0.787984 0.155063 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4295(2) 0.8406(4) 0.08478(16) 0.0236(8) Uani 1 1 d . . . . .
H6A H 0.403397 0.771603 0.061962 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4702(2) 0.9313(4) 0.06253(17) 0.0283(8) Uani 1 1 d . . . . .
H7A H 0.471272 0.925164 0.024407 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5090(3) 1.0299(4) 0.09572(17) 0.0300(9) Uani 1 1 d . . . . .
H8A H 0.537134 1.091326 0.080384 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5077(2) 1.0413(4) 0.15162(16) 0.0230(8) Uani 1 1 d . . . . .
H9A H 0.535348 1.108992 0.174525 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5672(2) 1.0328(4) 0.37399(15) 0.0221(7) Uani 1 1 d . . . . .
H10A H 0.544539 1.013091 0.405030 0.033 Uiso 1 1 calc R U . . .
H10B H 0.617011 0.985379 0.379191 0.033 Uiso 1 1 calc R U . . .
H10C H 0.577753 1.124908 0.373543 0.033 Uiso 1 1 calc DR U . . .
C11 C 0.3961(2) 0.9004(3) 0.35285(14) 0.0170(6) Uani 1 1 d . . . . .
H11A H 0.420509 0.923562 0.390914 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3007(2) 0.8088(4) 0.38997(15) 0.0223(7) Uani 1 1 d . . . . .
H12A H 0.250501 0.855316 0.386939 0.027 Uiso 1 1 calc R U . . .
H12B H 0.340088 0.836149 0.425168 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2868(2) 0.6661(4) 0.39163(15) 0.0211(7) Uani 1 1 d . . . . .
H13A H 0.337445 0.619640 0.396225 0.025 Uiso 1 1 calc R U . . .
H13B H 0.266432 0.644944 0.424077 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1732(2) 0.5515(3) 0.34409(15) 0.0172(6) Uani 1 1 d . . . . .
H14A H 0.173282 0.526128 0.381001 0.021 Uiso 1 1 calc R U . . .
C15 C 0.10262(19) 0.5310(3) 0.24116(15) 0.0174(7) Uani 1 1 d . . . . .
C16 C 0.0460(2) 0.4267(3) 0.29909(16) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.1114(2) 0.5040(3) 0.29800(15) 0.0179(7) Uani 1 1 d . . . . .
C18 C -0.0045(2) 0.4756(4) 0.15337(16) 0.0219(7) Uani 1 1 d . . . . .
C19 C 0.0080(2) 0.5803(4) 0.12107(17) 0.0274(8) Uani 1 1 d . . . . .
H19A H 0.042577 0.647722 0.138428 0.033 Uiso 1 1 calc R U . . .
C20 C -0.0299(3) 0.5849(5) 0.06438(19) 0.0364(10) Uani 1 1 d . . . . .
H20A H -0.021282 0.655669 0.042628 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0804(3) 0.4871(6) 0.0388(2) 0.0466(13) Uani 1 1 d . . . . .
H21A H -0.105493 0.489815 -0.000585 0.056 Uiso 1 1 calc R U . . .
C22 C -0.0944(3) 0.3859(6) 0.0705(2) 0.0519(15) Uani 1 1 d . . . . .
H22A H -0.130016 0.319752 0.053031 0.062 Uiso 1 1 calc R U . . .
C23 C -0.0566(3) 0.3800(5) 0.12790(19) 0.0378(11) Uani 1 1 d . . . . .
H23A H -0.066543 0.310112 0.149592 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0246(3) 0.3776(4) 0.34984(18) 0.0318(9) Uani 1 1 d . . . . .
H24A H 0.065487 0.403099 0.383972 0.048 Uiso 1 1 calc R U . . .
H24B H -0.026710 0.413548 0.350682 0.048 Uiso 1 1 calc R U . . .
H24C H 0.020846 0.283910 0.348064 0.048 Uiso 1 1 calc R U . . .
Dy2 Dy -0.250000 0.28110(2) 0.250000 0.01329(6) Uani 1 2 d S T P . .
N7 N -0.19752(19) 0.3627(3) 0.43432(13) 0.0218(6) Uani 1 1 d . . . . .
N8 N -0.2125(2) 0.2854(3) 0.47622(14) 0.0240(7) Uani 1 1 d . . . . .
N9 N -0.22206(17) 0.0770(3) 0.30842(12) 0.0164(6) Uani 1 1 d . . . . .
N10 N -0.13955(19) 0.6537(3) 0.20821(15) 0.0260(7) Uani 1 1 d . . . . .
O3 O -0.19446(15) 0.3440(2) 0.34062(11) 0.0200(5) Uani 1 1 d . . . . .
O4 O -0.17364(15) 0.4700(2) 0.24417(11) 0.0217(5) Uani 1 1 d . . . . .
O5 O -0.12573(14) 0.2267(2) 0.23572(12) 0.0177(5) Uani 1 1 d D . . . .
H5B H -0.0968(18) 0.288(2) 0.2365(18) 0.021 Uiso 1 1 d D U . . .
H5C H -0.1010(19) 0.1603(18) 0.2387(17) 0.021 Uiso 1 1 d D U . . .
C25 C -0.2030(2) 0.2951(3) 0.38558(15) 0.0180(7) Uani 1 1 d . . . . .
C26 C -0.2253(2) 0.1695(4) 0.45386(15) 0.0208(7) Uani 1 1 d . . . . .
C27 C -0.2204(2) 0.1680(3) 0.39741(15) 0.0187(7) Uani 1 1 d . . . . .
C28 C -0.1779(2) 0.4929(4) 0.44554(17) 0.0261(8) Uani 1 1 d . . . . .
C29 C -0.2036(3) 0.5569(4) 0.48611(19) 0.0364(10) Uani 1 1 d . . . . .
H29A H -0.235037 0.513472 0.505954 0.044 Uiso 1 1 calc R U . . .
C30 C -0.1835(3) 0.6849(5) 0.4981(2) 0.0431(12) Uani 1 1 d . . . . .
H30A H -0.200486 0.728041 0.526481 0.052 Uiso 1 1 calc R U . . .
C31 C -0.1390(3) 0.7492(5) 0.4687(2) 0.0464(13) Uani 1 1 d . . . . .
H31A H -0.125622 0.836759 0.476739 0.056 Uiso 1 1 calc R U . . .
C32 C -0.1139(3) 0.6861(5) 0.4278(2) 0.0468(13) Uani 1 1 d . . . . .
H32A H -0.083198 0.730282 0.407543 0.056 Uiso 1 1 calc R U . . .
C33 C -0.1333(3) 0.5580(4) 0.4159(2) 0.0366(11) Uani 1 1 d . . . . .
H33A H -0.115990 0.514953 0.387619 0.044 Uiso 1 1 calc R U . . .
C34 C -0.2468(3) 0.0613(4) 0.48631(16) 0.0289(9) Uani 1 1 d . . . . .
H34A H -0.254098 -0.016894 0.463517 0.043 Uiso 1 1 calc R U . . .
H34B H -0.204161 0.048134 0.521135 0.043 Uiso 1 1 calc R U . . .
H34C H -0.296244 0.081742 0.495555 0.043 Uiso 1 1 calc R U . . .
C35 C -0.2218(2) 0.0635(3) 0.36040(15) 0.0178(7) Uani 1 1 d . . . . .
H35A H -0.222552 -0.020895 0.374637 0.021 Uiso 1 1 calc R U . . .
C36 C -0.2168(2) -0.0411(3) 0.27718(14) 0.0189(7) Uani 1 1 d . . . . .
H36A H -0.221655 -0.116875 0.300080 0.023 Uiso 1 1 calc R U . . .
H36B H -0.164816 -0.045221 0.268902 0.023 Uiso 1 1 calc R U . . .
C37 C -0.1810(2) 0.5455(3) 0.20500(17) 0.0223(7) Uani 1 1 d . . . . .
H37A H -0.218654 0.525558 0.170190 0.027 Uiso 1 1 calc R U . . .
C38 C -0.0797(3) 0.6894(4) 0.2591(2) 0.0369(10) Uani 1 1 d . . . . .
H38A H -0.055896 0.771372 0.253279 0.055 Uiso 1 1 calc R U . . .
H38B H -0.104094 0.697729 0.290043 0.055 Uiso 1 1 calc R U . . .
H38C H -0.038417 0.623236 0.268425 0.055 Uiso 1 1 calc R U . . .
C39 C -0.1494(3) 0.7362(4) 0.1591(2) 0.0388(11) Uani 1 1 d . . . . .
H39A H -0.114405 0.810719 0.169385 0.058 Uiso 1 1 calc R U . . .
H39B H -0.135821 0.688256 0.129043 0.058 Uiso 1 1 calc R U . . .
H39C H -0.204736 0.764941 0.146016 0.058 Uiso 1 1 calc R U . . .
O1S O 0.6429(6) 0.8594(8) 0.5499(4) 0.153(3) Uani 1 1 d . . . . .
N1S N 0.6954(4) 0.7909(6) 0.6307(3) 0.0733(19) Uani 1 1 d . . . . .
C1S C 0.6228(16) 0.8060(13) 0.5762(11) 0.283(17) Uani 1 1 d . . . . .
H1SA H 0.571013 0.771170 0.569932 0.340 Uiso 1 1 calc R U . . .
C2S C 0.7711(4) 0.8482(7) 0.6460(4) 0.077(2) Uani 1 1 d . . . . .
H2SA H 0.779178 0.895245 0.613742 0.115 Uiso 1 1 calc R U . . .
H2SB H 0.774989 0.907529 0.677358 0.115 Uiso 1 1 calc R U . . .
H2SC H 0.811833 0.781640 0.657545 0.115 Uiso 1 1 calc R U . . .
C3S C 0.6730(7) 0.7169(10) 0.6734(6) 0.157(6) Uani 1 1 d . . . . .
H3SA H 0.619474 0.682167 0.657750 0.235 Uiso 1 1 calc R U . . .
H3SB H 0.710676 0.646217 0.685800 0.235 Uiso 1 1 calc R U . . .
H3SC H 0.673833 0.772106 0.705613 0.235 Uiso 1 1 calc R U . . .
O1W O 0.4846(6) 0.9308(10) 0.4984(4) 0.079(3) Uani 0.5 1 d . . P . .


_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 2.289(2) 2 ?
Dy1 O2 2.289(2) . ?
Dy1 O1 2.314(2) . ?
Dy1 O1 2.314(2) 2 ?
Dy1 N3 2.557(3) . ?
Dy1 N3 2.557(3) 2 ?
Dy1 N4 2.589(3) . ?
Dy1 N4 2.589(3) 2 ?
N1 C1 1.383(4) . ?
N1 N2 1.400(4) . ?
N1 C4 1.415(4) . ?
N2 C2 1.329(4) . ?
N3 C11 1.284(4) . ?
N3 C12 1.459(4) . ?
N4 C14 1.284(4) . ?
N4 C13 1.471(4) . ?
N5 C15 1.381(4) . ?
N5 N6 1.390(4) . ?
N5 C18 1.414(5) . ?
N6 C16 1.328(5) . ?
O1 C1 1.269(4) . ?
O2 C15 1.278(4) . ?
C1 C3 1.407(5) . ?
C2 C3 1.402(4) . ?
C2 C10 1.498(5) . ?
C3 C11 1.435(5) . ?
C4 C9 1.394(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.382(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.372(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9500 . ?
C12 C13 1.512(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C17 1.425(5) . ?
C14 H14A 0.9500 . ?
C15 C17 1.399(5) . ?
C16 C17 1.408(5) . ?
C16 C24 1.498(5) . ?
C18 C23 1.381(5) . ?
C18 C19 1.406(6) . ?
C19 C20 1.374(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(7) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Dy2 O3 2.276(3) . ?
Dy2 O3 2.276(3) 2_455 ?
Dy2 O5 2.372(2) 2_455 ?
Dy2 O5 2.372(2) . ?
Dy2 O4 2.411(2) . ?
Dy2 O4 2.411(2) 2_455 ?
Dy2 N9 2.544(3) 2_455 ?
Dy2 N9 2.544(3) . ?
N7 C25 1.377(4) . ?
N7 N8 1.395(4) . ?
N7 C28 1.410(5) . ?
N8 C26 1.322(5) . ?
N9 C35 1.292(4) . ?
N9 C36 1.471(4) . ?
N10 C37 1.334(5) . ?
N10 C38 1.444(6) . ?
N10 C39 1.458(5) . ?
O3 C25 1.269(4) . ?
O4 C37 1.227(4) . ?
O5 H5B 0.815(10) . ?
O5 H5C 0.809(10) . ?
C25 C27 1.410(5) . ?
C26 C27 1.422(5) . ?
C26 C34 1.493(5) . ?
C27 C35 1.420(5) . ?
C28 C29 1.381(6) . ?
C28 C33 1.390(6) . ?
C29 C30 1.392(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9500 . ?
C36 C36 1.512(7) 2_455 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1S C1S 0.992(14) . ?
N1S C2S 1.408(9) . ?
N1S C3S 1.449(11) . ?
N1S C1S 1.58(3) . ?
C1S H1SA 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O1W O1W 1.54(2) 3_676 ?

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 O2 101.04(14) 2 . ?
O2 Dy1 O1 86.63(9) 2 . ?
O2 Dy1 O1 144.84(9) . . ?
O2 Dy1 O1 144.84(9) 2 2 ?
O2 Dy1 O1 86.63(9) . 2 ?
O1 Dy1 O1 106.74(13) . 2 ?
O2 Dy1 N3 77.14(9) 2 . ?
O2 Dy1 N3 140.22(9) . . ?
O1 Dy1 N3 74.91(9) . . ?
O1 Dy1 N3 75.40(9) 2 . ?
O2 Dy1 N3 140.22(9) 2 2 ?
O2 Dy1 N3 77.14(9) . 2 ?
O1 Dy1 N3 75.40(9) . 2 ?
O1 Dy1 N3 74.91(9) 2 2 ?
N3 Dy1 N3 129.14(13) . 2 ?
O2 Dy1 N4 73.26(9) 2 . ?
O2 Dy1 N4 74.56(9) . . ?
O1 Dy1 N4 139.69(9) . . ?
O1 Dy1 N4 75.97(9) 2 . ?
N3 Dy1 N4 66.83(9) . . ?
N3 Dy1 N4 140.15(9) 2 . ?
O2 Dy1 N4 74.56(9) 2 2 ?
O2 Dy1 N4 73.27(9) . 2 ?
O1 Dy1 N4 75.97(9) . 2 ?
O1 Dy1 N4 139.69(9) 2 2 ?
N3 Dy1 N4 140.15(9) . 2 ?
N3 Dy1 N4 66.83(9) 2 2 ?
N4 Dy1 N4 128.33(13) . 2 ?
C1 N1 N2 112.0(3) . . ?
C1 N1 C4 127.5(3) . . ?
N2 N1 C4 120.1(3) . . ?
C2 N2 N1 104.4(3) . . ?
C11 N3 C12 115.8(3) . . ?
C11 N3 Dy1 129.9(2) . . ?
C12 N3 Dy1 113.6(2) . . ?
C14 N4 C13 116.1(3) . . ?
C14 N4 Dy1 130.0(2) . . ?
C13 N4 Dy1 113.8(2) . . ?
C15 N5 N6 111.6(3) . . ?
C15 N5 C18 127.8(3) . . ?
N6 N5 C18 120.5(3) . . ?
C16 N6 N5 104.9(3) . . ?
C1 O1 Dy1 131.1(2) . . ?
C15 O2 Dy1 133.8(2) . . ?
O1 C1 N1 123.8(3) . . ?
O1 C1 C3 131.2(3) . . ?
N1 C1 C3 104.9(3) . . ?
N2 C2 C3 112.4(3) . . ?
N2 C2 C10 120.3(3) . . ?
C3 C2 C10 127.3(3) . . ?
C2 C3 C1 106.3(3) . . ?
C2 C3 C11 128.8(3) . . ?
C1 C3 C11 124.8(3) . . ?
C9 C4 C5 120.0(3) . . ?
C9 C4 N1 120.0(3) . . ?
C5 C4 N1 119.9(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C4 C9 C8 119.0(4) . . ?
C4 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C3 124.1(3) . . ?
N3 C11 H11A 117.9 . . ?
C3 C11 H11A 117.9 . . ?
N3 C12 C13 109.6(3) . . ?
N3 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N4 C13 C12 109.3(3) . . ?
N4 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N4 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C17 124.2(3) . . ?
N4 C14 H14A 117.9 . . ?
C17 C14 H14A 117.9 . . ?
O2 C15 N5 123.5(3) . . ?
O2 C15 C17 130.8(3) . . ?
N5 C15 C17 105.7(3) . . ?
N6 C16 C17 112.0(3) . . ?
N6 C16 C24 120.4(3) . . ?
C17 C16 C24 127.5(3) . . ?
C15 C17 C16 105.8(3) . . ?
C15 C17 C14 125.4(3) . . ?
C16 C17 C14 128.7(3) . . ?
C23 C18 C19 119.4(4) . . ?
C23 C18 N5 120.0(4) . . ?
C19 C18 N5 120.6(3) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C18 C23 C22 120.0(4) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 Dy2 O3 146.50(12) . 2_455 ?
O3 Dy2 O5 94.64(9) . 2_455 ?
O3 Dy2 O5 93.27(9) 2_455 2_455 ?
O3 Dy2 O5 93.27(9) . . ?
O3 Dy2 O5 94.65(9) 2_455 . ?
O5 Dy2 O5 152.29(12) 2_455 . ?
O3 Dy2 O4 74.38(9) . . ?
O3 Dy2 O4 78.32(9) 2_455 . ?
O5 Dy2 O4 138.91(8) 2_455 . ?
O5 Dy2 O4 68.79(8) . . ?
O3 Dy2 O4 78.32(9) . 2_455 ?
O3 Dy2 O4 74.38(9) 2_455 2_455 ?
O5 Dy2 O4 68.79(8) 2_455 2_455 ?
O5 Dy2 O4 138.91(8) . 2_455 ?
O4 Dy2 O4 70.21(12) . 2_455 ?
O3 Dy2 N9 139.64(9) . 2_455 ?
O3 Dy2 N9 73.79(9) 2_455 2_455 ?
O5 Dy2 N9 81.06(9) 2_455 2_455 ?
O5 Dy2 N9 75.77(9) . 2_455 ?
O4 Dy2 N9 132.33(9) . 2_455 ?
O4 Dy2 N9 134.19(9) 2_455 2_455 ?
O3 Dy2 N9 73.79(9) . . ?
O3 Dy2 N9 139.64(9) 2_455 . ?
O5 Dy2 N9 75.77(9) 2_455 . ?
O5 Dy2 N9 81.06(9) . . ?
O4 Dy2 N9 134.19(9) . . ?
O4 Dy2 N9 132.33(9) 2_455 . ?
N9 Dy2 N9 66.23(13) 2_455 . ?
C25 N7 N8 111.8(3) . . ?
C25 N7 C28 128.3(3) . . ?
N8 N7 C28 119.8(3) . . ?
C26 N8 N7 105.3(3) . . ?
C35 N9 C36 116.6(3) . . ?
C35 N9 Dy2 127.1(2) . . ?
C36 N9 Dy2 115.7(2) . . ?
C37 N10 C38 121.5(4) . . ?
C37 N10 C39 120.9(4) . . ?
C38 N10 C39 117.5(4) . . ?
C25 O3 Dy2 128.6(2) . . ?
C37 O4 Dy2 129.4(2) . . ?
Dy2 O5 H5B 114(3) . . ?
Dy2 O5 H5C 133(3) . . ?
H5B O5 H5C 111(2) . . ?
O3 C25 N7 124.3(3) . . ?
O3 C25 C27 130.2(3) . . ?
N7 C25 C27 105.5(3) . . ?
N8 C26 C27 111.8(3) . . ?
N8 C26 C34 120.4(3) . . ?
C27 C26 C34 127.7(3) . . ?
C25 C27 C35 123.7(3) . . ?
C25 C27 C26 105.6(3) . . ?
C35 C27 C26 130.3(3) . . ?
C29 C28 C33 119.4(4) . . ?
C29 C28 N7 119.9(4) . . ?
C33 C28 N7 120.6(4) . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 C27 123.5(3) . . ?
N9 C35 H35A 118.2 . . ?
C27 C35 H35A 118.2 . . ?
N9 C36 C36 108.7(2) . 2_455 ?
N9 C36 H36A 109.9 . . ?
C36 C36 H36A 109.9 2_455 . ?
N9 C36 H36B 109.9 . . ?
C36 C36 H36B 109.9 2_455 . ?
H36A C36 H36B 108.3 . . ?
O4 C37 N10 124.1(4) . . ?
O4 C37 H37A 117.9 . . ?
N10 C37 H37A 117.9 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2S N1S C3S 117.2(8) . . ?
C2S N1S C1S 131.4(9) . . ?
C3S N1S C1S 110.9(9) . . ?
O1S C1S N1S 105(2) . . ?
O1S C1S H1SA 127.3 . . ?
N1S C1S H1SA 127.3 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

_refine_diff_density_max         2.109
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.134



_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_tbp_a
_database_code_depnum_ccdc_archive 'CCDC 2260161'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2024-05-30 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            'C84 H99.40 N22 O13.40 Tb2'
_chemical_formula_weight         1949.49

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.603(12)
_cell_length_b                   10.429(10)
_cell_length_c                   24.755(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.180(16)
_cell_angle_gamma                90
_cell_volume                     4365(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6907
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.43
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1989
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.681
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45284
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10824
_reflns_number_gt                7520
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0268P)²+11.9528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10824
_refine_ls_number_parameters     559
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.045
_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
Tb1 Tb 0.250000 0.71804(3) 0.750000 0.01224(9) Uani 1 2 d S T P . .
Tb2 Tb 0.750000 0.26459(3) 0.750000 0.01053(9) Uani 1 2 d S T P . .
O5 O 0.3749(2) 0.7735(3) 0.73615(15) 0.0174(8) Uani 1 1 d . . . . .
H5A H 0.370706 0.807983 0.699473 0.026 Uiso 1 1 d R U . . .
H5B H 0.409769 0.702141 0.734929 0.026 Uiso 1 1 d R U . . .
O1 O 0.84052(19) 0.1325(3) 0.72462(14) 0.0162(8) Uani 1 1 d . . . . .
O3 O 0.1939(2) 0.6551(3) 0.65906(15) 0.0174(8) Uani 1 1 d . . . . .
O4 O 0.1734(2) 0.5295(3) 0.75580(16) 0.0212(8) Uani 1 1 d . . . . .
O2 O 0.6462(2) 0.4046(4) 0.71759(15) 0.0195(8) Uani 1 1 d . . . . .
N4 N 0.7287(2) 0.3722(4) 0.83938(17) 0.0153(9) Uani 1 1 d . . . . .
N8 N 0.2127(3) 0.7153(4) 0.52307(18) 0.0233(10) Uani 1 1 d . . . . .
N7 N 0.1975(3) 0.6373(4) 0.56519(18) 0.0204(10) Uani 1 1 d . . . . .
N9 N 0.2222(2) 0.9230(4) 0.69122(17) 0.0142(9) Uani 1 1 d . . . . .
N5 N 0.4995(2) 0.5960(4) 0.74833(19) 0.0196(10) Uani 1 1 d . . . . .
N2 N 1.0282(3) -0.0122(4) 0.7716(2) 0.0190(10) Uani 1 1 d . . . . .
N3 N 0.8307(2) 0.1596(4) 0.84188(17) 0.0138(9) Uani 1 1 d . . . . .
N6 N 0.5339(3) 0.5297(4) 0.71188(18) 0.0191(10) Uani 1 1 d . . . . .
C26 C 0.2199(3) 0.8314(5) 0.6024(2) 0.0143(11) Uani 1 1 d . . . . .
N1 N 0.9630(3) 0.0391(4) 0.73010(18) 0.0169(10) Uani 1 1 d . . . . .
N00I N 0.1404(3) 0.3462(4) 0.7927(2) 0.0247(11) Uani 1 1 d . . . . .
C4 C 0.9654(3) 0.0479(5) 0.6734(2) 0.0165(11) Uani 1 1 d . . . . .
C25 C 0.2025(3) 0.7054(5) 0.6138(2) 0.0165(11) Uani 1 1 d . . . . .
C6 C 1.0097(3) -0.0314(6) 0.5964(2) 0.0264(14) Uani 1 1 d . . . . .
H6 H 1.037638 -0.092881 0.581042 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0105(3) 0.0047(5) 0.8196(2) 0.0148(11) Uani 1 1 d . . . . .
C14 C 0.6731(3) 0.4473(5) 0.8442(2) 0.0167(11) Uani 1 1 d . . . . .
H14 H 0.673240 0.472820 0.881114 0.020 Uiso 1 1 calc R U . . .
C2 C 0.9354(3) 0.0643(5) 0.8113(2) 0.0148(11) Uani 1 1 d . . . . .
C1 C 0.9056(3) 0.0847(5) 0.7532(2) 0.0150(11) Uani 1 1 d . . . . .
C11 C 0.8968(3) 0.0986(5) 0.8531(2) 0.0167(11) Uani 1 1 d . . . . .
H11 H 0.921290 0.075188 0.891061 0.020 Uiso 1 1 calc R U . . .
C17 C 0.5464(3) 0.5730(5) 0.7994(2) 0.0197(12) Uani 1 1 d . . . . .
C35 C 0.2214(3) 0.9357(5) 0.6394(2) 0.0149(11) Uani 1 1 d . . . . .
H35 H 0.221868 1.020121 0.625057 0.018 Uiso 1 1 calc R U . . .
C18 C 0.4949(3) 0.5235(6) 0.6537(2) 0.0218(12) Uani 1 1 d . . . . .
C9 C 0.9270(3) 0.1484(5) 0.6405(2) 0.0183(11) Uani 1 1 d . . . . .
H9 H 0.898868 0.210071 0.655608 0.022 Uiso 1 1 calc R U . . .
C27 C 0.2250(3) 0.8305(6) 0.5462(2) 0.0212(12) Uani 1 1 d . . . . .
C5 C 1.0082(3) -0.0421(5) 0.6520(2) 0.0213(12) Uani 1 1 d . . . . .
H5 H 1.035895 -0.109452 0.675100 0.026 Uiso 1 1 calc DR U . . .
C36 C 0.2170(3) 1.0407(5) 0.7229(2) 0.0177(11) Uani 1 1 d . . . . .
H36A H 0.165205 1.044471 0.731118 0.021 Uiso 1 1 calc R U . . .
H36B H 0.221766 1.116923 0.700151 0.021 Uiso 1 1 calc R U . . .
C28 C 0.1778(3) 0.5074(5) 0.5537(2) 0.0233(13) Uani 1 1 d . . . . .
C15 C 0.6030(3) 0.4682(5) 0.7409(2) 0.0186(12) Uani 1 1 d . . . . .
C33 C 0.2036(4) 0.4425(6) 0.5132(2) 0.0324(15) Uani 1 1 d . . . . .
H33 H 0.235032 0.485805 0.493386 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9703(3) 0.0691(6) 0.5629(2) 0.0272(14) Uani 1 1 d . . . . .
H7 H 0.971210 0.075859 0.524803 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8020(3) 0.1914(5) 0.8901(2) 0.0193(12) Uani 1 1 d . . . . .
H12A H 0.841534 0.164529 0.925179 0.023 Uiso 1 1 calc R U . . .
H12B H 0.752241 0.144386 0.887447 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6110(3) 0.4955(5) 0.7983(2) 0.0175(11) Uani 1 1 d . . . . .
C8 C 0.9301(3) 0.1585(6) 0.5854(2) 0.0236(13) Uani 1 1 d . . . . .
H8 H 0.904107 0.227927 0.562840 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2468(4) 0.9390(6) 0.5138(2) 0.0267(14) Uani 1 1 d . . . . .
H34A H 0.301780 0.929001 0.512942 0.040 Uiso 1 1 calc R U . . .
H34B H 0.240899 1.020381 0.531998 0.040 Uiso 1 1 calc R U . . .
H34C H 0.211883 0.938541 0.475281 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5082(3) 0.4210(6) 0.6218(2) 0.0230(13) Uani 1 1 d . . . . .
H19 H 0.543322 0.354185 0.639003 0.028 Uiso 1 1 calc R U . . .
C10 C 1.0673(3) -0.0339(5) 0.8742(2) 0.0221(12) Uani 1 1 d . . . . .
H10A H 1.113707 -0.074532 0.867016 0.033 Uiso 1 1 calc R U . . .
H10B H 1.041470 -0.094607 0.893616 0.033 Uiso 1 1 calc R U . . .
H10C H 1.083848 0.042232 0.897754 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1506(4) 0.2636(6) 0.8418(3) 0.0378(16) Uani 1 1 d . . . . .
H39A H 0.193847 0.296625 0.872828 0.057 Uiso 1 1 calc R U . . .
H39B H 0.163304 0.176370 0.832462 0.057 Uiso 1 1 calc R U . . .
H39C H 0.101589 0.262410 0.853233 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4701(4) 0.4165(7) 0.5647(3) 0.0352(16) Uani 1 1 d . . . . .
H20 H 0.478803 0.345900 0.542953 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1326(4) 0.4425(6) 0.5831(3) 0.0359(16) Uani 1 1 d . . . . .
H29 H 0.114750 0.485367 0.611192 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1390(4) 0.2509(6) 0.5302(3) 0.0439(18) Uani 1 1 d . . . . .
H31 H 0.125279 0.163535 0.522026 0.053 Uiso 1 1 calc R U . . .
C37 C 0.1809(3) 0.4535(5) 0.7954(3) 0.0227(12) Uani 1 1 d . . . . .
H37 H 0.218367 0.473954 0.830102 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7874(3) 0.3338(6) 0.8921(2) 0.0203(13) Uani 1 1 d . . . . .
H13A H 0.767401 0.354297 0.924696 0.024 Uiso 1 1 calc R U . . .
H13B H 0.837457 0.381273 0.896310 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4433(4) 0.6218(6) 0.6275(3) 0.0345(16) Uani 1 1 d . . . . .
H23 H 0.434150 0.692556 0.649067 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4196(4) 0.5136(7) 0.5392(3) 0.0427(18) Uani 1 1 d . . . . .
H21 H 0.394289 0.510287 0.499926 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4059(4) 0.6161(8) 0.5709(3) 0.0460(19) Uani 1 1 d . . . . .
H22 H 0.370546 0.682508 0.553399 0.055 Uiso 1 1 calc R U . . .
C38 C 0.0796(4) 0.3088(6) 0.7418(3) 0.0343(16) Uani 1 1 d . . . . .
H38A H 0.090386 0.221878 0.730854 0.052 Uiso 1 1 calc R U . . .
H38B H 0.079918 0.368653 0.711331 0.052 Uiso 1 1 calc R U . . .
H38C H 0.027640 0.310845 0.749050 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5253(3) 0.6211(6) 0.8503(2) 0.0288(14) Uani 1 1 d . . . . .
H24A H 0.559549 0.693607 0.866424 0.043 Uiso 1 1 calc R U . . .
H24B H 0.532538 0.552255 0.878178 0.043 Uiso 1 1 calc R U . . .
H24C H 0.469943 0.649101 0.839561 0.043 Uiso 1 1 calc R U . . .
C32 C 0.1841(5) 0.3153(7) 0.5015(3) 0.0454(19) Uani 1 1 d . . . . .
H32 H 0.201794 0.271947 0.473523 0.055 Uiso 1 1 calc R U . . .
N10 N 0.3056(4) 1.2097(6) 0.3697(3) 0.072(2) Uani 1 1 d D . . . .
C30 C 0.1141(4) 0.3149(7) 0.5709(3) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.083475 0.270426 0.590988 0.059 Uiso 1 1 calc R U . . .
O6 O 0.3620(6) 1.1380(8) 0.4547(4) 0.148(4) Uani 1 1 d D U . . .
C41 C 0.2279(4) 1.1521(8) 0.3545(4) 0.077(3) Uani 1 1 d D . . . .
H41A H 0.226530 1.080926 0.328441 0.116 Uiso 1 1 calc R U . . .
H41B H 0.188430 1.216489 0.336398 0.116 Uiso 1 1 calc R U . . .
H41C H 0.215942 1.119930 0.388447 0.116 Uiso 1 1 calc R U . . .
C40 C 0.3630(7) 1.1981(9) 0.4154(4) 0.135(6) Uani 1 1 d D U . . .
H40 H 0.410506 1.243140 0.416902 0.162 Uiso 1 1 calc R U . . .
O7 O 0.5134(8) 1.0729(12) 0.5018(5) 0.130(5) Uani 0.7 1 d . . P . .
C42 C 0.3227(7) 1.2894(11) 0.3246(5) 0.157(7) Uani 1 1 d D . . . .
H42A H 0.327473 1.233951 0.293786 0.235 Uiso 1 1 calc R U . . .
H42B H 0.372388 1.336131 0.339904 0.235 Uiso 1 1 calc R U . . .
H42C H 0.279541 1.350720 0.310510 0.235 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 O3 2.288(4) . ?
Tb1 O3 2.288(4) 2_556 ?
Tb1 O5 2.389(4) . ?
Tb1 O5 2.389(4) 2_556 ?
Tb1 O4 2.411(4) . ?
Tb1 O4 2.411(4) 2_556 ?
Tb1 N9 2.555(4) 2_556 ?
Tb1 N9 2.555(4) . ?
Tb2 O2 2.302(4) 2_656 ?
Tb2 O2 2.302(4) . ?
Tb2 O1 2.322(4) 2_656 ?
Tb2 O1 2.322(4) . ?
Tb2 N3 2.567(4) 2_656 ?
Tb2 N3 2.567(4) . ?
Tb2 N4 2.600(4) . ?
Tb2 N4 2.600(4) 2_656 ?
O5 H5A 0.9598 . ?
O5 H5B 0.9706 . ?
O1 C1 1.268(6) . ?
O3 C25 1.285(6) . ?
O4 C37 1.239(7) . ?
O2 C15 1.263(6) . ?
N4 C14 1.285(6) . ?
N4 C13 1.477(6) . ?
N8 C27 1.323(7) . ?
N8 N7 1.406(6) . ?
N7 C25 1.378(6) . ?
N7 C28 1.407(7) . ?
N9 C35 1.286(6) . ?
N9 C36 1.473(6) . ?
N5 C17 1.325(7) . ?
N5 N6 1.401(6) . ?
N2 C3 1.322(7) . ?
N2 N1 1.414(6) . ?
N3 C11 1.287(6) . ?
N3 C12 1.458(6) . ?
N6 C15 1.385(6) . ?
N6 C18 1.414(7) . ?
C26 C25 1.396(7) . ?
C26 C35 1.418(7) . ?
C26 C27 1.420(7) . ?
N1 C1 1.378(6) . ?
N1 C4 1.420(7) . ?
N00I C37 1.318(7) . ?
N00I C38 1.461(7) . ?
N00I C39 1.461(7) . ?
C4 C9 1.383(7) . ?
C4 C5 1.397(7) . ?
C6 C5 1.388(7) . ?
C6 C7 1.394(8) . ?
C6 H6 0.9500 . ?
C3 C2 1.424(7) . ?
C3 C10 1.495(7) . ?
C14 C16 1.431(7) . ?
C14 H14 0.9500 . ?
C2 C1 1.403(7) . ?
C2 C11 1.433(7) . ?
C11 H11 0.9500 . ?
C17 C16 1.402(7) . ?
C17 C24 1.496(8) . ?
C35 H35 0.9500 . ?
C18 C19 1.388(8) . ?
C18 C23 1.402(8) . ?
C9 C8 1.383(7) . ?
C9 H9 0.9500 . ?
C27 C34 1.496(8) . ?
C5 H5 0.9500 . ?
C36 C36 1.511(10) 2_556 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C28 C33 1.386(8) . ?
C28 C29 1.396(8) . ?
C15 C16 1.417(7) . ?
C33 C32 1.380(9) . ?
C33 H33 0.9500 . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C12 C13 1.510(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 H8 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 C20 1.386(8) . ?
C19 H19 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C20 C21 1.379(9) . ?
C20 H20 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C31 C32 1.378(10) . ?
C31 C30 1.378(10) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 C22 1.375(9) . ?
C23 H23 0.9500 . ?
C21 C22 1.387(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32 0.9500 . ?
N10 C40 1.295(8) . ?
N10 C41 1.445(7) . ?
N10 C42 1.488(8) . ?
C30 H30 0.9500 . ?
O6 C40 1.162(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40 0.9500 . ?
O7 O7 1.59(2) 3_676 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O3 Tb1 O3 146.66(18) . 2_556 ?
O3 Tb1 O5 95.21(13) . . ?
O3 Tb1 O5 92.76(13) 2_556 . ?
O3 Tb1 O5 92.76(13) . 2_556 ?
O3 Tb1 O5 95.21(13) 2_556 2_556 ?
O5 Tb1 O5 151.96(17) . 2_556 ?
O3 Tb1 O4 74.29(13) . . ?
O3 Tb1 O4 78.63(13) 2_556 . ?
O5 Tb1 O4 139.31(12) . . ?
O5 Tb1 O4 68.72(13) 2_556 . ?
O3 Tb1 O4 78.63(13) . 2_556 ?
O3 Tb1 O4 74.29(13) 2_556 2_556 ?
O5 Tb1 O4 68.71(13) . 2_556 ?
O5 Tb1 O4 139.31(12) 2_556 2_556 ?
O4 Tb1 O4 70.68(18) . 2_556 ?
O3 Tb1 N9 139.64(13) . 2_556 ?
O3 Tb1 N9 73.62(14) 2_556 2_556 ?
O5 Tb1 N9 80.88(13) . 2_556 ?
O5 Tb1 N9 75.71(13) 2_556 2_556 ?
O4 Tb1 N9 132.06(14) . 2_556 ?
O4 Tb1 N9 134.02(13) 2_556 2_556 ?
O3 Tb1 N9 73.62(14) . . ?
O3 Tb1 N9 139.64(13) 2_556 . ?
O5 Tb1 N9 75.71(13) . . ?
O5 Tb1 N9 80.88(13) 2_556 . ?
O4 Tb1 N9 134.02(13) . . ?
O4 Tb1 N9 132.05(14) 2_556 . ?
N9 Tb1 N9 66.5(2) 2_556 . ?
O2 Tb2 O2 101.2(2) 2_656 . ?
O2 Tb2 O1 145.11(12) 2_656 2_656 ?
O2 Tb2 O1 86.15(14) . 2_656 ?
O2 Tb2 O1 86.15(14) 2_656 . ?
O2 Tb2 O1 145.11(12) . . ?
O1 Tb2 O1 107.20(19) 2_656 . ?
O2 Tb2 N3 140.26(13) 2_656 2_656 ?
O2 Tb2 N3 76.84(14) . 2_656 ?
O1 Tb2 N3 74.62(13) 2_656 2_656 ?
O1 Tb2 N3 76.06(13) . 2_656 ?
O2 Tb2 N3 76.84(14) 2_656 . ?
O2 Tb2 N3 140.25(13) . . ?
O1 Tb2 N3 76.06(13) 2_656 . ?
O1 Tb2 N3 74.62(13) . . ?
N3 Tb2 N3 129.5(2) 2_656 . ?
O2 Tb2 N4 73.63(13) 2_656 . ?
O2 Tb2 N4 74.56(13) . . ?
O1 Tb2 N4 75.71(13) 2_656 . ?
O1 Tb2 N4 139.40(12) . . ?
N3 Tb2 N4 139.72(13) 2_656 . ?
N3 Tb2 N4 66.76(14) . . ?
O2 Tb2 N4 74.57(13) 2_656 2_656 ?
O2 Tb2 N4 73.64(13) . 2_656 ?
O1 Tb2 N4 139.40(12) 2_656 2_656 ?
O1 Tb2 N4 75.71(13) . 2_656 ?
N3 Tb2 N4 66.76(14) 2_656 2_656 ?
N3 Tb2 N4 139.72(13) . 2_656 ?
N4 Tb2 N4 128.8(2) . 2_656 ?
Tb1 O5 H5A 113.3 . . ?
Tb1 O5 H5B 115.7 . . ?
H5A O5 H5B 98.1 . . ?
C1 O1 Tb2 131.5(3) . . ?
C25 O3 Tb1 128.2(3) . . ?
C37 O4 Tb1 129.1(4) . . ?
C15 O2 Tb2 134.0(3) . . ?
C14 N4 C13 116.5(4) . . ?
C14 N4 Tb2 129.6(3) . . ?
C13 N4 Tb2 113.8(3) . . ?
C27 N8 N7 104.3(4) . . ?
C25 N7 N8 111.7(4) . . ?
C25 N7 C28 128.8(5) . . ?
N8 N7 C28 119.5(4) . . ?
C35 N9 C36 117.3(4) . . ?
C35 N9 Tb1 127.0(3) . . ?
C36 N9 Tb1 115.1(3) . . ?
C17 N5 N6 105.0(4) . . ?
C3 N2 N1 104.8(4) . . ?
C11 N3 C12 115.7(4) . . ?
C11 N3 Tb2 130.2(3) . . ?
C12 N3 Tb2 113.3(3) . . ?
C15 N6 N5 111.6(4) . . ?
C15 N6 C18 127.9(5) . . ?
N5 N6 C18 120.2(4) . . ?
C25 C26 C35 123.9(5) . . ?
C25 C26 C27 105.6(5) . . ?
C35 C26 C27 130.1(5) . . ?
C1 N1 N2 111.7(4) . . ?
C1 N1 C4 128.0(4) . . ?
N2 N1 C4 120.1(4) . . ?
C37 N00I C38 121.8(5) . . ?
C37 N00I C39 121.2(5) . . ?
C38 N00I C39 116.8(5) . . ?
C9 C4 C5 120.9(5) . . ?
C9 C4 N1 119.2(5) . . ?
C5 C4 N1 119.9(5) . . ?
O3 C25 N7 123.8(5) . . ?
O3 C25 C26 130.3(5) . . ?
N7 C25 C26 105.9(5) . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N2 C3 C2 111.7(5) . . ?
N2 C3 C10 120.8(5) . . ?
C2 C3 C10 127.4(5) . . ?
N4 C14 C16 124.9(5) . . ?
N4 C14 H14 117.5 . . ?
C16 C14 H14 117.5 . . ?
C1 C2 C3 106.4(4) . . ?
C1 C2 C11 125.8(5) . . ?
C3 C2 C11 127.8(5) . . ?
O1 C1 N1 123.9(5) . . ?
O1 C1 C2 130.8(5) . . ?
N1 C1 C2 105.3(4) . . ?
N3 C11 C2 123.4(5) . . ?
N3 C11 H11 118.3 . . ?
C2 C11 H11 118.3 . . ?
N5 C17 C16 112.3(5) . . ?
N5 C17 C24 120.5(5) . . ?
C16 C17 C24 127.1(5) . . ?
N9 C35 C26 123.9(5) . . ?
N9 C35 H35 118.0 . . ?
C26 C35 H35 118.0 . . ?
C19 C18 C23 119.4(5) . . ?
C19 C18 N6 120.2(5) . . ?
C23 C18 N6 120.4(5) . . ?
C4 C9 C8 119.4(5) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N8 C27 C26 112.5(5) . . ?
N8 C27 C34 119.4(5) . . ?
C26 C27 C34 128.0(5) . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N9 C36 C36 109.1(3) . 2_556 ?
N9 C36 H36A 109.9 . . ?
C36 C36 H36A 109.9 2_556 . ?
N9 C36 H36B 109.9 . . ?
C36 C36 H36B 109.9 2_556 . ?
H36A C36 H36B 108.3 . . ?
C33 C28 C29 119.3(5) . . ?
C33 C28 N7 120.4(6) . . ?
C29 C28 N7 120.3(5) . . ?
O2 C15 N6 124.0(5) . . ?
O2 C15 C16 131.2(5) . . ?
N6 C15 C16 104.8(5) . . ?
C32 C33 C28 120.6(6) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N3 C12 C13 110.6(4) . . ?
N3 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C17 C16 C15 106.3(5) . . ?
C17 C16 C14 129.2(5) . . ?
C15 C16 C14 124.5(5) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N00I C39 H39A 109.5 . . ?
N00I C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N00I C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O4 C37 N00I 124.4(5) . . ?
O4 C37 H37 117.8 . . ?
N00I C37 H37 117.8 . . ?
N4 C13 C12 108.8(4) . . ?
N4 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N4 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C22 C23 C18 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N00I C38 H38A 109.5 . . ?
N00I C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N00I C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C40 N10 C41 129.8(9) . . ?
C40 N10 C42 115.8(8) . . ?
C41 N10 C42 114.3(8) . . ?
C31 C30 C29 121.5(7) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C40 N10 126.3(13) . . ?
O6 C40 H40 116.9 . . ?
N10 C40 H40 116.9 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.514
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.155



_exptl_crystal_preparation       'Magnetic properties,Luminescent'
