# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Eu
_database_code_depnum_ccdc_archive 'CCDC 1902862'
loop_
_audit_author_name
_audit_author_address
'Daqiang Yuan'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-05-20 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         
'C92 H163 Eu5 N8 O88 P6, 2(C4 H9 N O), 44 (H2 O)'
_chemical_formula_sum            'C92 H163 Eu5 N8 O88 P6'
_chemical_formula_weight         3734.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   33.9147(12)
_cell_length_b                   18.5857(8)
_cell_length_c                   29.5768(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.765(2)
_cell_angle_gamma                90
_cell_volume                     17850.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      68.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             7520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    13.664
_shelx_estimated_absorpt_T_min   0.105
_shelx_estimated_absorpt_T_max   0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56195
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.847
_diffrn_reflns_theta_max         68.625
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16361
_reflns_number_gt                11818
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1439P)²+9.1731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16361
_refine_ls_number_parameters     711
_refine_ls_number_restraints     759
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2283
_refine_ls_wR_factor_gt          0.2121
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT241_Eu                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O20 Check 
RESPONSE: The O20 atom is a \m~2~-OH group and links two Eu atoms. Due to the 
moderate data quality, it is reasonable that the Ueq of O20 is higher than 
the heaviest Eu atom. 
;
_vrf_PLAT420_Eu                  
;
PROBLEM: D-H Without Acceptor       O20      --H21      .     Please Check
RESPONSE: Because SQUEEZE subroutine of the PLATON software suite was applied 
to remove the scattering from the highly disordered guest molecules, hence the 
guest molecules cannot be located, which results in without acceptor for 
coordinated OH groups including O20 and O23.
;
# end Validation Reply Form

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 0.12290(2) 0.68768(2) 0.42697(2) 0.07584(16) Uani 1 1 d . . . . .
Eu2 Eu 0.04096(2) 0.61697(3) 0.31959(2) 0.09068(18) Uani 1 1 d . . . . .
Eu3 Eu 0.250000 0.750000 0.500000 0.0921(2) Uani 1 2 d S . P . .
P1 P 0.30270(6) 0.51323(15) 0.27718(8) 0.1020(7) Uani 1 1 d . . . . .
P2 P 0.38216(5) 0.49417(11) 0.33322(6) 0.0812(5) Uani 1 1 d . . . . .
P3 P 0.31944(7) 0.40517(14) 0.34238(11) 0.1152(8) Uani 1 1 d . . . . .
O1 O 0.28016(15) 0.5846(4) 0.2869(2) 0.1086(18) Uani 1 1 d . . . . .
O2 O 0.40840(13) 0.5529(3) 0.36792(17) 0.0831(12) Uani 1 1 d . . . . .
O3 O 0.2990(2) 0.3962(4) 0.3839(3) 0.142(3) Uani 1 1 d . . . . .
O4 O 0.28372(17) 0.5092(4) 0.2218(2) 0.129(3) Uani 1 1 d . . . . .
O5 O 0.41683(13) 0.4629(3) 0.31213(16) 0.0867(13) Uani 1 1 d . . . . .
O6 O 0.3200(2) 0.3222(4) 0.3316(4) 0.159(3) Uani 1 1 d . . . . .
O7 O 0.09579(15) 0.5586(4) 0.2958(2) 0.115(2) Uani 1 1 d . . . . .
O8 O 0.11959(13) 0.6452(3) 0.34777(17) 0.0841(13) Uani 1 1 d . . . . .
O11 O 0.2913(3) 0.7497(5) 0.4450(3) 0.1495(19) Uani 1 1 d . . . . .
O12 O 0.3338(3) 0.7391(5) 0.5062(3) 0.1495(19) Uani 1 1 d . U . . .
O13 O 0.2977(4) 0.2675(7) 0.0767(4) 0.197(4) Uani 1 1 d . U . . .
O14 O 0.3593(3) 0.2897(4) 0.1068(2) 0.129(3) Uani 1 1 d . . . . .
O15 O 0.4500(2) 0.1920(4) 0.2372(4) 0.130(3) Uani 1 1 d . . . . .
O16 O 0.47661(19) 0.1606(4) 0.3122(3) 0.139(3) Uani 1 1 d . . . . .
O17 O 0.55758(16) 0.2280(4) 0.3619(3) 0.1132(19) Uani 1 1 d . . . . .
O18 O 0.5672(2) 0.2742(5) 0.4324(3) 0.149(3) Uani 1 1 d . . . . .
O20 O 0.0707(2) 0.5969(5) 0.4044(3) 0.149(3) Uani 1 1 d . . . . .
H21 H 0.063282 0.561608 0.423707 0.179 Uiso 1 1 calc R U . . .
O22 O 0.0127(4) 0.4961(6) 0.3126(7) 0.146(5) Uani 0.5 1 d . U P . .
O23 O 0.000000 0.5486(5) 0.250000 0.114(3) Uani 1 2 d S T P . .
H22 H -0.000001 0.497495 0.250001 0.136 Uiso 1 2 calc R U P . .
N1 N 0.28910(19) 0.4462(4) 0.3002(3) 0.106(2) Uani 1 1 d . . . . .
N2 N 0.35012(16) 0.5317(4) 0.2904(2) 0.0875(17) Uani 1 1 d . . . . .
N3 N 0.36540(19) 0.4364(4) 0.3611(2) 0.0925(17) Uani 1 1 d . . . . .
C1 C 0.24026(18) 0.5848(5) 0.2920(2) 0.094(2) Uani 1 1 d D U . . .
C2 C 0.2103(2) 0.5371(6) 0.2711(3) 0.147(4) Uani 1 1 d D U . . .
H2 H 0.215490 0.499330 0.251914 0.176 Uiso 1 1 calc R U . . .
C3 C 0.1722(2) 0.5450(6) 0.2783(3) 0.131(4) Uani 1 1 d D U . . .
H3 H 0.150410 0.513761 0.262392 0.157 Uiso 1 1 calc R U . . .
C4 C 0.16484(18) 0.5968(4) 0.3077(2) 0.0807(17) Uani 1 1 d D U . . .
C5 C 0.19492(19) 0.6447(4) 0.3280(3) 0.0871(19) Uani 1 1 d D U . . .
H5 H 0.190024 0.681383 0.348085 0.105 Uiso 1 1 calc R U . . .
C6 C 0.2330(2) 0.6398(5) 0.3192(3) 0.090(2) Uani 1 1 d D U . . .
H6 H 0.253780 0.674459 0.332075 0.108 Uiso 1 1 calc R U . . .
C7 C 0.12431(19) 0.5988(4) 0.3182(3) 0.0829(19) Uani 1 1 d . . . . .
C8 C 0.2763(2) 0.4483(4) 0.3988(3) 0.0937(19) Uani 1 1 d D U . . .
C11 C 0.2293(2) 0.5429(4) 0.4313(2) 0.0853(17) Uani 1 1 d D U . . .
C15 C 0.38965(18) 0.5999(4) 0.3922(2) 0.0741(15) Uani 1 1 d D U . . .
C16 C 0.3606(2) 0.6483(4) 0.3679(2) 0.095(2) Uani 1 1 d D U . . .
H16 H 0.353733 0.651657 0.334477 0.114 Uiso 1 1 calc R U . . .
C17 C 0.3415(2) 0.6917(4) 0.3929(2) 0.091(2) Uani 1 1 d D U . . .
H17 H 0.320896 0.724458 0.376268 0.109 Uiso 1 1 calc R U . . .
C18 C 0.35163(19) 0.6888(4) 0.4415(2) 0.0725(15) Uani 1 1 d D U . . .
C19 C 0.3821(3) 0.6422(5) 0.4643(2) 0.101(2) Uani 1 1 d D U . . .
H19 H 0.390367 0.640748 0.497866 0.122 Uiso 1 1 calc R U . . .
C20 C 0.4008(2) 0.5978(5) 0.4402(2) 0.094(2) Uani 1 1 d D U . . .
H20 H 0.421675 0.565413 0.456836 0.113 Uiso 1 1 calc R U . . .
C21 C 0.3270(4) 0.7278(8) 0.4665(5) 0.1495(19) Uani 1 1 d . . . . .
C22 C 0.44997(17) 0.4181(4) 0.3341(2) 0.0778(16) Uani 1 1 d D U . . .
C23 C 0.46454(19) 0.4097(4) 0.3823(2) 0.088(2) Uani 1 1 d D U . . .
H23 H 0.452899 0.435861 0.402866 0.106 Uiso 1 1 calc R U . . .
C24 C 0.4964(2) 0.3624(5) 0.3997(3) 0.101(2) Uani 1 1 d D U . . .
H24 H 0.506254 0.354982 0.432801 0.121 Uiso 1 1 calc R U . . .
C25 C 0.5144(2) 0.3257(4) 0.3706(2) 0.0851(18) Uani 1 1 d D U . . .
C26 C 0.49900(18) 0.3352(4) 0.3216(2) 0.0801(16) Uani 1 1 d D U . . .
H26 H 0.510789 0.309549 0.300885 0.096 Uiso 1 1 calc R U . . .
C27 C 0.46665(18) 0.3819(4) 0.3036(2) 0.0778(16) Uani 1 1 d D U . . .
H27 H 0.456050 0.388856 0.270489 0.093 Uiso 1 1 calc R U . . .
C28 C 0.5484(2) 0.2709(5) 0.3913(4) 0.108(3) Uani 1 1 d . . . . .
C29 C 0.3518(2) 0.2899(5) 0.3163(4) 0.114(3) Uani 1 1 d D U . . .
C30 C 0.3832(3) 0.2594(5) 0.3510(4) 0.129(3) Uani 1 1 d D U . . .
H30 H 0.382836 0.261237 0.382993 0.155 Uiso 1 1 calc R U . . .
C31 C 0.4149(3) 0.2263(5) 0.3394(4) 0.112(2) Uani 1 1 d D U . . .
H31 H 0.436752 0.204807 0.363211 0.135 Uiso 1 1 calc R U . . .
C32 C 0.41468(18) 0.2244(4) 0.2930(3) 0.0919(19) Uani 1 1 d D U . . .
C33 C 0.3828(2) 0.2536(5) 0.2580(3) 0.106(2) Uani 1 1 d D U . . .
H33 H 0.382316 0.249523 0.225870 0.127 Uiso 1 1 calc R U . . .
C34 C 0.3513(2) 0.2889(5) 0.2701(4) 0.118(3) Uani 1 1 d D U . . .
H34 H 0.329913 0.312018 0.246652 0.141 Uiso 1 1 calc R U . . .
C35 C 0.4492(3) 0.1881(5) 0.2799(6) 0.114(3) Uani 1 1 d . . . . .
C36 C 0.29464(19) 0.4545(5) 0.1940(3) 0.102(3) Uani 1 1 d D U . . .
C37 C 0.3340(2) 0.4508(5) 0.1915(3) 0.122(3) Uani 1 1 d D U . . .
H37 H 0.354744 0.482051 0.209532 0.146 Uiso 1 1 calc R U . . .
C38 C 0.3428(2) 0.4000(5) 0.1617(3) 0.111(3) Uani 1 1 d D U . . .
H38 H 0.370213 0.395881 0.160007 0.133 Uiso 1 1 calc R U . . .
C39 C 0.3132(2) 0.3556(5) 0.1346(2) 0.0883(19) Uani 1 1 d D U . . .
C40 C 0.2742(3) 0.3609(7) 0.1394(3) 0.134(4) Uani 1 1 d D U . . .
H40 H 0.253481 0.328961 0.121973 0.161 Uiso 1 1 calc R U . . .
C41 C 0.2641(2) 0.4114(6) 0.1688(3) 0.131(4) Uani 1 1 d D U . . .
H41 H 0.236856 0.415418 0.171097 0.157 Uiso 1 1 calc R U . . .
C42 C 0.3248(4) 0.3042(5) 0.1028(3) 0.111(3) Uani 1 1 d . . . . .
O19A O 0.2641(3) 0.6173(6) 0.5270(3) 0.091(3) Uani 0.5 1 d . . P A 1
O9A O 0.1568(3) 0.5673(7) 0.4368(5) 0.092(4) Uani 0.5 1 d D . P A 1
O10A O 0.2001(3) 0.6603(5) 0.4433(4) 0.080(2) Uani 0.5 1 d D . P A 1
C9A C 0.2857(4) 0.5205(6) 0.4040(4) 0.083(3) Uani 0.5 1 d D U P B 1
H9A H 0.310180 0.537766 0.398306 0.099 Uiso 0.5 1 calc R U P B 1
C10A C 0.2599(3) 0.5674(7) 0.4171(4) 0.075(3) Uani 0.5 1 d D U P B 1
H10A H 0.264335 0.617760 0.416059 0.090 Uiso 0.5 1 calc R U P B 1
C12A C 0.2167(4) 0.4722(7) 0.4239(7) 0.091(4) Uani 0.5 1 d D U P B 1
H12A H 0.190570 0.457292 0.426166 0.110 Uiso 0.5 1 calc R U P B 1
C13A C 0.2435(5) 0.4242(8) 0.4130(8) 0.109(5) Uani 0.5 1 d D U P B 1
H13A H 0.239227 0.373974 0.415408 0.131 Uiso 0.5 1 calc R U P B 1
C14A C 0.1932(6) 0.5914(7) 0.4373(6) 0.079(5) Uani 0.5 1 d D . P A 1
O19B O 0.1106(3) 0.6557(7) 0.4991(3) 0.109(4) Uani 0.5 1 d . . P A 2
O9B O 0.1748(4) 0.5988(8) 0.4430(4) 0.077(3) Uani 0.5 1 d D . P A 2
O10B O 0.2348(3) 0.6471(6) 0.4832(3) 0.087(3) Uani 0.5 1 d D . P A 2
C9B C 0.2966(4) 0.4976(7) 0.4276(5) 0.093(4) Uani 0.5 1 d D U P B 2
H9B H 0.325834 0.500257 0.436460 0.111 Uiso 0.5 1 calc R U P B 2
C10B C 0.2734(4) 0.5454(8) 0.4444(5) 0.088(3) Uani 0.5 1 d D U P B 2
H10B H 0.287233 0.581751 0.465679 0.106 Uiso 0.5 1 calc R U P B 2
C12B C 0.2118(4) 0.4916(8) 0.4006(5) 0.090(5) Uani 0.5 1 d D U P B 2
H12B H 0.182624 0.487801 0.390884 0.108 Uiso 0.5 1 calc R U P B 2
C13B C 0.2341(3) 0.4439(9) 0.3824(6) 0.094(4) Uani 0.5 1 d D U P B 2
H13B H 0.220969 0.409312 0.359348 0.113 Uiso 0.5 1 calc R U P B 2
C14B C 0.2143(5) 0.6002(9) 0.4564(6) 0.101(7) Uani 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O14 2.303(6) 4 ?
Eu1 O9B 2.360(12) . ?
Eu1 O19B 2.365(7) . ?
Eu1 O20 2.397(8) . ?
Eu1 O8 2.444(5) . ?
Eu1 O9A 2.493(13) . ?
Eu1 O12 2.498(9) 7_566 ?
Eu1 O18 2.520(6) 3_455 ?
Eu1 O10A 2.572(9) . ?
Eu1 O17 2.591(6) 3_455 ?
Eu1 C28 2.891(8) 3_455 ?
Eu1 C42 3.085(13) 4 ?
Eu2 O15 2.270(8) 4 ?
Eu2 O16 2.279(6) 3_455 ?
Eu2 O17 2.395(6) 3_455 ?
Eu2 O7 2.426(5) . ?
Eu2 O22 2.429(10) . ?
Eu2 O20 2.446(8) . ?
Eu2 O23 2.476(5) . ?
Eu2 O8 2.608(4) . ?
Eu2 C7 2.859(6) . ?
Eu2 Eu2 4.2506(10) 2 ?
Eu3 O10B 2.006(11) 7_566 ?
Eu3 O10B 2.006(11) . ?
Eu3 O13 2.399(11) 6_566 ?
Eu3 O13 2.399(11) 4 ?
Eu3 O11 2.433(8) 7_566 ?
Eu3 O11 2.433(8) . ?
Eu3 O19A 2.594(11) . ?
Eu3 O19A 2.594(11) 7_566 ?
Eu3 O10A 2.611(9) . ?
Eu3 O10A 2.611(9) 7_566 ?
Eu3 O12 2.801(9) . ?
Eu3 O12 2.801(9) 7_566 ?
P1 N1 1.552(9) . ?
P1 N2 1.579(6) . ?
P1 O4 1.579(6) . ?
P1 O1 1.598(6) . ?
P2 N3 1.557(7) . ?
P2 N2 1.574(6) . ?
P2 O2 1.584(5) . ?
P2 O5 1.591(4) . ?
P3 N1 1.567(8) . ?
P3 O6 1.576(7) . ?
P3 O3 1.583(7) . ?
P3 N3 1.605(7) . ?
O1 C1 1.405(8) . ?
O2 C15 1.395(7) . ?
O3 C8 1.387(9) . ?
O4 C36 1.420(9) . ?
O5 C22 1.399(7) . ?
O6 C29 1.418(9) . ?
O7 C7 1.250(9) . ?
O8 C7 1.271(9) . ?
O11 C21 1.260(15) . ?
O12 C21 1.150(13) . ?
O13 C42 1.223(13) . ?
O14 C42 1.174(13) . ?
O15 C35 1.274(15) . ?
O16 C35 1.235(15) . ?
O17 C28 1.282(11) . ?
O18 C28 1.201(12) . ?
C1 C2 1.356(9) . ?
C1 C6 1.366(9) . ?
C2 C3 1.379(9) . ?
C3 C4 1.368(8) . ?
C4 C5 1.357(8) . ?
C4 C7 1.494(9) . ?
C5 C6 1.391(8) . ?
C8 C9B 1.306(12) . ?
C8 C13B 1.372(11) . ?
C8 C13A 1.373(12) . ?
C8 C9A 1.377(12) . ?
C11 C10A 1.309(11) . ?
C11 C12B 1.333(12) . ?
C11 C12A 1.379(12) . ?
C11 C10B 1.436(11) . ?
C11 C14B 1.470(15) . ?
C11 C14A 1.571(13) . ?
C15 C20 1.361(8) . ?
C15 C16 1.374(8) . ?
C16 C17 1.374(8) . ?
C17 C18 1.381(8) . ?
C18 C19 1.367(8) . ?
C18 C21 1.458(12) . ?
C19 C20 1.364(9) . ?
C22 C27 1.371(8) . ?
C22 C23 1.376(8) . ?
C23 C24 1.372(8) . ?
C24 C25 1.372(8) . ?
C25 C26 1.404(8) . ?
C25 C28 1.526(11) . ?
C26 C27 1.380(8) . ?
C29 C34 1.361(10) . ?
C29 C30 1.371(10) . ?
C30 C31 1.365(10) . ?
C31 C32 1.372(10) . ?
C32 C33 1.374(9) . ?
C32 C35 1.497(11) . ?
C33 C34 1.384(9) . ?
C36 C41 1.351(9) . ?
C36 C37 1.361(8) . ?
C37 C38 1.379(9) . ?
C38 C39 1.367(9) . ?
C39 C40 1.371(9) . ?
C39 C42 1.472(13) . ?
C40 C41 1.388(10) . ?
O9A C14A 1.310(15) . ?
O10A C14A 1.304(14) . ?
C9A C10A 1.368(12) . ?
C12A C13A 1.375(13) . ?
O9B C14B 1.283(15) . ?
O10B C14B 1.246(15) . ?
C9B C10B 1.370(13) . ?
C12B C13B 1.372(13) . ?

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
O14 Eu1 O9B 113.0(4) 4 . ?
O14 Eu1 O19B 137.3(4) 4 . ?
O9B Eu1 O19B 87.6(4) . . ?
O14 Eu1 O20 136.3(3) 4 . ?
O9B Eu1 O20 90.7(5) . . ?
O19B Eu1 O20 76.5(4) . . ?
O14 Eu1 O8 78.2(2) 4 . ?
O9B Eu1 O8 78.0(3) . . ?
O19B Eu1 O8 144.4(4) . . ?
O20 Eu1 O8 71.3(2) . . ?
O14 Eu1 O9A 128.3(4) 4 . ?
O20 Eu1 O9A 71.3(4) . . ?
O8 Eu1 O9A 73.4(4) . . ?
O14 Eu1 O12 74.2(3) 4 7_566 ?
O20 Eu1 O12 145.3(3) . 7_566 ?
O8 Eu1 O12 142.0(2) . 7_566 ?
O9A Eu1 O12 104.5(4) . 7_566 ?
O14 Eu1 O18 78.3(3) 4 3_455 ?
O20 Eu1 O18 87.7(3) . 3_455 ?
O8 Eu1 O18 116.0(2) . 3_455 ?
O9A Eu1 O18 153.3(4) . 3_455 ?
O12 Eu1 O18 83.3(3) 7_566 3_455 ?
O14 Eu1 O10A 82.2(3) 4 . ?
O20 Eu1 O10A 122.9(3) . . ?
O8 Eu1 O10A 83.1(2) . . ?
O9A Eu1 O10A 52.5(3) . . ?
O12 Eu1 O10A 67.9(3) 7_566 . ?
O18 Eu1 O10A 148.8(3) 3_455 . ?
O14 Eu1 O17 73.4(3) 4 3_455 ?
O20 Eu1 O17 65.9(3) . 3_455 ?
O8 Eu1 O17 65.70(17) . 3_455 ?
O9A Eu1 O17 127.8(4) . 3_455 ?
O12 Eu1 O17 127.7(2) 7_566 3_455 ?
O18 Eu1 O17 50.7(2) 3_455 3_455 ?
O10A Eu1 O17 143.4(3) . 3_455 ?
O14 Eu1 C28 73.3(3) 4 3_455 ?
O20 Eu1 C28 77.1(3) . 3_455 ?
O8 Eu1 C28 91.7(2) . 3_455 ?
O9A Eu1 C28 148.0(4) . 3_455 ?
O12 Eu1 C28 104.5(3) 7_566 3_455 ?
O18 Eu1 C28 24.4(2) 3_455 3_455 ?
O10A Eu1 C28 155.5(3) . 3_455 ?
O17 Eu1 C28 26.3(2) 3_455 3_455 ?
O14 Eu1 C42 18.9(3) 4 4 ?
O20 Eu1 C42 148.6(3) . 4 ?
O8 Eu1 C42 79.9(2) . 4 ?
O9A Eu1 C42 112.3(4) . 4 ?
O12 Eu1 C42 65.7(3) 7_566 4 ?
O18 Eu1 C42 94.2(3) 3_455 4 ?
O10A Eu1 C42 63.6(3) . 4 ?
O17 Eu1 C42 91.4(2) 3_455 4 ?
C28 Eu1 C42 92.0(3) 3_455 4 ?
O15 Eu2 O16 92.4(3) 4 3_455 ?
O15 Eu2 O17 78.2(3) 4 3_455 ?
O16 Eu2 O17 79.5(2) 3_455 3_455 ?
O15 Eu2 O7 77.4(3) 4 . ?
O16 Eu2 O7 157.6(3) 3_455 . ?
O17 Eu2 O7 116.90(19) 3_455 . ?
O15 Eu2 O22 129.7(5) 4 . ?
O16 Eu2 O22 88.7(4) 3_455 . ?
O17 Eu2 O22 150.4(5) 3_455 . ?
O7 Eu2 O22 83.0(4) . . ?
O15 Eu2 O20 138.4(3) 4 . ?
O16 Eu2 O20 104.6(3) 3_455 . ?
O17 Eu2 O20 68.3(3) 3_455 . ?
O7 Eu2 O20 96.1(3) . . ?
O22 Eu2 O20 89.0(5) . . ?
O15 Eu2 O23 82.2(3) 4 . ?
O16 Eu2 O23 79.1(2) 3_455 . ?
O17 Eu2 O23 150.2(2) 3_455 . ?
O7 Eu2 O23 79.78(16) . . ?
O22 Eu2 O23 48.8(5) . . ?
O20 Eu2 O23 137.8(3) . . ?
O15 Eu2 O8 76.6(2) 4 . ?
O16 Eu2 O8 145.3(2) 3_455 . ?
O17 Eu2 O8 66.09(17) 3_455 . ?
O7 Eu2 O8 51.97(17) . . ?
O22 Eu2 O8 123.8(4) . . ?
O20 Eu2 O8 67.8(2) . . ?
O23 Eu2 O8 130.22(11) . . ?
O15 Eu2 C7 73.6(2) 4 . ?
O16 Eu2 C7 164.7(3) 3_455 . ?
O17 Eu2 C7 91.4(2) 3_455 . ?
O7 Eu2 C7 25.7(2) . . ?
O22 Eu2 C7 104.9(4) . . ?
O20 Eu2 C7 83.1(2) . . ?
O23 Eu2 C7 104.32(17) . . ?
O8 Eu2 C7 26.38(18) . . ?
O15 Eu2 Eu1 100.6(2) 4 . ?
O16 Eu2 Eu1 114.0(2) 3_455 . ?
O17 Eu2 Eu1 42.29(14) 3_455 . ?
O7 Eu2 Eu1 87.71(14) . . ?
O22 Eu2 Eu1 124.5(4) . . ?
O20 Eu2 Eu1 37.86(18) . . ?
O23 Eu2 Eu1 166.34(15) . . ?
O8 Eu2 Eu1 39.60(10) . . ?
C7 Eu2 Eu1 64.22(15) . . ?
O15 Eu2 Eu2 58.3(2) 4 2 ?
O16 Eu2 Eu2 64.4(2) 3_455 2 ?
O17 Eu2 Eu2 119.72(16) 3_455 2 ?
O7 Eu2 Eu2 93.47(15) . 2 ?
O22 Eu2 Eu2 77.6(4) . 2 ?
O20 Eu2 Eu2 162.48(17) . 2 ?
O23 Eu2 Eu2 30.87(19) . 2 ?
O8 Eu2 Eu2 129.20(11) . 2 ?
C7 Eu2 Eu2 111.04(15) . 2 ?
Eu1 Eu2 Eu2 157.731(12) . 2 ?
O10B Eu3 O10B 180.0 7_566 . ?
O13 Eu3 O13 180.0 6_566 4 ?
O13 Eu3 O11 74.3(3) 6_566 7_566 ?
O13 Eu3 O11 105.7(3) 4 7_566 ?
O10B Eu3 O11 90.7(4) 7_566 . ?
O10B Eu3 O11 89.3(4) . . ?
O13 Eu3 O11 105.7(3) 6_566 . ?
O13 Eu3 O11 74.3(3) 4 . ?
O11 Eu3 O11 180.0(3) 7_566 . ?
O13 Eu3 O19A 64.3(4) 6_566 . ?
O13 Eu3 O19A 115.7(4) 4 . ?
O11 Eu3 O19A 83.5(3) 7_566 . ?
O11 Eu3 O19A 96.5(3) . . ?
O13 Eu3 O19A 115.7(4) 6_566 7_566 ?
O13 Eu3 O19A 64.3(4) 4 7_566 ?
O11 Eu3 O19A 96.5(3) 7_566 7_566 ?
O11 Eu3 O19A 83.5(3) . 7_566 ?
O19A Eu3 O19A 180.0 . 7_566 ?
O13 Eu3 O10A 131.0(4) 6_566 . ?
O13 Eu3 O10A 49.0(4) 4 . ?
O11 Eu3 O10A 92.2(3) 7_566 . ?
O11 Eu3 O10A 87.8(3) . . ?
O19A Eu3 O10A 67.5(3) . . ?
O19A Eu3 O10A 112.5(3) 7_566 . ?
O13 Eu3 O10A 49.0(4) 6_566 7_566 ?
O13 Eu3 O10A 131.0(4) 4 7_566 ?
O11 Eu3 O10A 87.8(3) 7_566 7_566 ?
O11 Eu3 O10A 92.2(3) . 7_566 ?
O19A Eu3 O10A 112.5(3) . 7_566 ?
O19A Eu3 O10A 67.5(3) 7_566 7_566 ?
O10A Eu3 O10A 180.0 . 7_566 ?
O10B Eu3 O12 82.5(3) 7_566 . ?
O10B Eu3 O12 97.5(3) . . ?
O13 Eu3 O12 62.2(3) 6_566 . ?
O13 Eu3 O12 117.8(3) 4 . ?
O11 Eu3 O12 136.5(3) 7_566 . ?
O11 Eu3 O12 43.5(3) . . ?
O19A Eu3 O12 79.5(3) . . ?
O19A Eu3 O12 100.5(3) 7_566 . ?
O10A Eu3 O12 117.0(3) . . ?
O10A Eu3 O12 63.0(3) 7_566 . ?
O13 Eu3 O12 117.8(3) 6_566 7_566 ?
O13 Eu3 O12 62.2(3) 4 7_566 ?
O11 Eu3 O12 43.5(3) 7_566 7_566 ?
O11 Eu3 O12 136.5(3) . 7_566 ?
O19A Eu3 O12 100.5(3) . 7_566 ?
O19A Eu3 O12 79.5(3) 7_566 7_566 ?
O10A Eu3 O12 63.0(3) . 7_566 ?
O10A Eu3 O12 117.0(3) 7_566 7_566 ?
O12 Eu3 O12 180.0 . 7_566 ?
N1 P1 N2 118.4(4) . . ?
N1 P1 O4 109.4(4) . . ?
N2 P1 O4 110.4(3) . . ?
N1 P1 O1 111.7(3) . . ?
N2 P1 O1 106.3(4) . . ?
O4 P1 O1 98.8(3) . . ?
N3 P2 N2 117.3(4) . . ?
N3 P2 O2 110.8(3) . . ?
N2 P2 O2 110.2(3) . . ?
N3 P2 O5 112.3(3) . . ?
N2 P2 O5 105.3(3) . . ?
O2 P2 O5 99.5(3) . . ?
N1 P3 O6 111.0(5) . . ?
N1 P3 O3 109.5(4) . . ?
O6 P3 O3 95.0(4) . . ?
N1 P3 N3 116.6(4) . . ?
O6 P3 N3 110.9(4) . . ?
O3 P3 N3 111.7(5) . . ?
C1 O1 P1 123.2(6) . . ?
C15 O2 P2 120.7(4) . . ?
C8 O3 P3 125.6(6) . . ?
C36 O4 P1 122.5(5) . . ?
C22 O5 P2 128.4(4) . . ?
C29 O6 P3 122.3(6) . . ?
C7 O7 Eu2 96.9(4) . . ?
C7 O8 Eu1 153.9(5) . . ?
C7 O8 Eu2 87.9(4) . . ?
Eu1 O8 Eu2 97.55(14) . . ?
C21 O11 Eu3 108.6(8) . . ?
C21 O12 Eu1 143.8(11) . 7_566 ?
C21 O12 Eu3 92.6(9) . . ?
Eu1 O12 Eu3 111.5(2) 7_566 . ?
C42 O13 Eu3 148.4(10) . 4_545 ?
C42 O13 Eu1 77.7(9) . 4_545 ?
Eu3 O13 Eu1 104.9(4) 4_545 4_545 ?
C42 O14 Eu1 121.6(7) . 4_545 ?
C35 O15 Eu2 138.1(7) . 4_545 ?
C35 O16 Eu2 134.9(8) . 3_545 ?
C28 O17 Eu2 145.4(6) . 3_545 ?
C28 O17 Eu1 90.0(6) . 3_545 ?
Eu2 O17 Eu1 99.3(2) 3_545 3_545 ?
C28 O18 Eu1 95.4(5) . 3_545 ?
Eu1 O20 Eu2 103.4(3) . . ?
Eu2 O23 Eu2 118.3(4) . 2 ?
P1 N1 P3 122.0(5) . . ?
P2 N2 P1 121.4(4) . . ?
P2 N3 P3 122.3(4) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 O1 124.5(6) . . ?
C6 C1 O1 114.1(6) . . ?
C1 C2 C3 118.2(7) . . ?
C4 C3 C2 121.6(7) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 C7 120.8(6) . . ?
C3 C4 C7 119.8(6) . . ?
C4 C5 C6 119.7(6) . . ?
C1 C6 C5 119.6(7) . . ?
O7 C7 O8 122.6(6) . . ?
O7 C7 C4 119.5(7) . . ?
O8 C7 C4 117.7(6) . . ?
O7 C7 Eu2 57.4(4) . . ?
O8 C7 Eu2 65.7(3) . . ?
C4 C7 Eu2 168.1(5) . . ?
C9B C8 C13B 125.0(10) . . ?
C13A C8 C9A 117.8(9) . . ?
C9B C8 O3 117.4(8) . . ?
C13B C8 O3 117.7(9) . . ?
C13A C8 O3 116.4(8) . . ?
C9A C8 O3 125.6(8) . . ?
C10A C11 C12A 121.2(9) . . ?
C12B C11 C10B 115.5(9) . . ?
C12B C11 C14B 135.4(9) . . ?
C10B C11 C14B 109.1(9) . . ?
C10A C11 C14A 123.6(9) . . ?
C12A C11 C14A 110.5(9) . . ?
C20 C15 C16 120.4(6) . . ?
C20 C15 O2 119.1(5) . . ?
C16 C15 O2 120.4(5) . . ?
C15 C16 C17 118.8(6) . . ?
C16 C17 C18 121.5(6) . . ?
C19 C18 C17 117.7(6) . . ?
C19 C18 C21 121.8(8) . . ?
C17 C18 C21 120.1(8) . . ?
C20 C19 C18 121.7(6) . . ?
C15 C20 C19 119.8(6) . . ?
O12 C21 O11 109.6(10) . . ?
O12 C21 C18 129.3(12) . . ?
O11 C21 C18 120.9(10) . . ?
O12 C21 Eu3 65.4(7) . . ?
O11 C21 Eu3 48.6(6) . . ?
C18 C21 Eu3 153.3(9) . . ?
C27 C22 C23 122.1(6) . . ?
C27 C22 O5 114.6(5) . . ?
C23 C22 O5 123.3(5) . . ?
C24 C23 C22 118.0(6) . . ?
C25 C24 C23 121.9(7) . . ?
C24 C25 C26 118.9(6) . . ?
C24 C25 C28 120.2(7) . . ?
C26 C25 C28 120.7(7) . . ?
C27 C26 C25 119.7(6) . . ?
C22 C27 C26 119.3(6) . . ?
O18 C28 O17 123.6(8) . . ?
O18 C28 C25 119.4(8) . . ?
O17 C28 C25 116.6(9) . . ?
O18 C28 Eu1 60.2(4) . 3_545 ?
O17 C28 Eu1 63.6(4) . 3_545 ?
C25 C28 Eu1 169.2(7) . 3_545 ?
C34 C29 C30 121.9(8) . . ?
C34 C29 O6 122.5(9) . . ?
C30 C29 O6 115.6(9) . . ?
C31 C30 C29 119.7(9) . . ?
C30 C31 C32 119.0(8) . . ?
C31 C32 C33 121.3(7) . . ?
C31 C32 C35 119.5(9) . . ?
C33 C32 C35 119.2(9) . . ?
C32 C33 C34 119.4(8) . . ?
C29 C34 C33 118.6(8) . . ?
O16 C35 O15 124.5(9) . . ?
O16 C35 C32 117.2(12) . . ?
O15 C35 C32 118.1(11) . . ?
C41 C36 C37 123.1(7) . . ?
C41 C36 O4 117.3(6) . . ?
C37 C36 O4 119.5(7) . . ?
C36 C37 C38 117.8(7) . . ?
C39 C38 C37 122.0(7) . . ?
C38 C39 C40 117.6(7) . . ?
C38 C39 C42 118.7(8) . . ?
C40 C39 C42 123.7(8) . . ?
C39 C40 C41 122.1(8) . . ?
C36 C41 C40 117.4(8) . . ?
O14 C42 O13 118.7(12) . . ?
O14 C42 C39 121.9(8) . . ?
O13 C42 C39 118.3(13) . . ?
O14 C42 Eu1 39.5(5) . 4_545 ?
O13 C42 Eu1 79.5(8) . 4_545 ?
C39 C42 Eu1 157.0(7) . 4_545 ?
C14A O9A Eu1 95.5(9) . . ?
C14A O10A Eu1 92.0(9) . . ?
C14A O10A Eu3 140.6(11) . . ?
Eu1 O10A Eu3 115.5(3) . . ?
C10A C9A C8 120.4(10) . . ?
C11 C10A C9A 120.0(11) . . ?
C13A C12A C11 117.5(11) . . ?
C8 C13A C12A 120.5(11) . . ?
O10A C14A O9A 118.0(12) . . ?
O10A C14A C11 117.6(12) . . ?
O9A C14A C11 124.4(10) . . ?
C14B O9B Eu1 134.4(13) . . ?
C14B O10B Eu3 151.8(10) . . ?
C8 C9B C10B 116.1(11) . . ?
C9B C10B C11 123.0(11) . . ?
C11 C12B C13B 122.8(11) . . ?
C8 C13B C12B 117.4(11) . . ?
O10B C14B O9B 123.5(14) . . ?
O10B C14B C11 128.1(13) . . ?
O9B C14B C11 108.2(12) . . ?
O10B C14B Eu3 17.5(6) . . ?
O9B C14B Eu3 112.8(11) . . ?
C11 C14B Eu3 134.1(10) . . ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1902863'
loop_
_audit_author_name
_audit_author_address
'Daqiang Yuan'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-05-20 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         'C88 H152 N7 O86 P6 Tb5, (C4 H9 N O), 43(H2 O)'
_chemical_formula_sum            'C88 H152 N7 O86 P6 Tb5'
_chemical_formula_weight         3664.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   34.1382(10)
_cell_length_b                   18.2040(11)
_cell_length_c                   29.7178(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.899(4)
_cell_angle_gamma                90
_cell_volume                     17574.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7483
_cell_measurement_theta_min      3.3580
_cell_measurement_theta_max      70.3640

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             7328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    10.974
_shelx_estimated_absorpt_T_min   0.137
_shelx_estimated_absorpt_T_max   0.170
_exptl_absorpt_correction_T_min  0.11312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            34242
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.456
_diffrn_reflns_theta_max         73.690
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             17064
_reflns_number_gt                7394
_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.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1319P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17064
_refine_ls_number_parameters     713
_refine_ls_number_restraints     789
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2558
_refine_ls_wR_factor_gt          0.2130
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT420_Tb                  
;
PROBLEM: D-H Without Acceptor       O20      --H21      .     Please Check
RESPONSE: Because SQUEEZE subroutine of the PLATON software suite was applied 
to remove the scattering from the highly disordered guest molecules, hence the 
guest molecules cannot be located, which results in without acceptor for 
coordinated OH groups including O20 and O23.
;
# end Validation Reply Form

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 0.12307(2) 0.68314(4) 0.42485(2) 0.0736(2) Uani 1 1 d . . . . .
Tb2 Tb 0.04233(2) 0.61327(4) 0.31784(3) 0.0869(3) Uani 1 1 d . . . . .
Tb3 Tb 0.250000 0.750000 0.500000 0.0944(4) Uani 1 2 d S . P . .
P1 P 0.30260(8) 0.5111(2) 0.27888(13) 0.1041(12) Uani 1 1 d . . . . .
P2 P 0.38205(8) 0.49401(19) 0.33535(11) 0.0852(9) Uani 1 1 d . . . . .
P3 P 0.32076(10) 0.4011(2) 0.34363(18) 0.1169(14) Uani 1 1 d . . . . .
O1 O 0.2790(2) 0.5834(5) 0.2881(3) 0.116(3) Uani 1 1 d . . . . .
O2 O 0.40866(19) 0.5554(4) 0.3708(3) 0.092(2) Uani 1 1 d . . . . .
O3 O 0.3013(3) 0.3903(5) 0.3864(4) 0.141(4) Uani 1 1 d . . . . .
O4 O 0.2838(2) 0.5084(6) 0.2230(3) 0.134(4) Uani 1 1 d . . . . .
O5 O 0.41680(18) 0.4653(4) 0.3149(3) 0.091(2) Uani 1 1 d . . . . .
O6 O 0.3215(3) 0.3151(5) 0.3328(5) 0.165(5) Uani 1 1 d . . . . .
O7 O 0.0954(2) 0.5540(5) 0.2945(3) 0.106(3) Uani 1 1 d . . . . .
O8 O 0.11889(19) 0.6407(4) 0.3465(3) 0.087(2) Uani 1 1 d . . . . .
O11 O 0.2920(2) 0.7465(6) 0.4506(3) 0.125(3) Uani 1 1 d . . . . .
O12 O 0.3417(4) 0.7491(7) 0.5087(4) 0.174(5) Uani 1 1 d . U . . .
O13 O 0.2937(4) 0.2737(8) 0.0733(5) 0.185(5) Uani 1 1 d . U . . .
O14 O 0.3578(3) 0.2863(6) 0.1082(3) 0.117(3) Uani 1 1 d . . . . .
O15 O 0.4512(2) 0.1853(5) 0.2410(4) 0.104(3) Uani 1 1 d . . . . .
O16 O 0.4791(2) 0.1545(5) 0.3167(4) 0.106(3) Uani 1 1 d . . . . .
O17 O 0.5575(2) 0.2274(5) 0.3557(4) 0.122(3) Uani 1 1 d . . . . .
O18 O 0.5696(3) 0.2712(6) 0.4295(4) 0.135(4) Uani 1 1 d . . . . .
O20 O 0.0699(2) 0.5929(6) 0.4011(3) 0.128(3) Uani 1 1 d . . . . .
H21 H 0.061770 0.557590 0.420041 0.154 Uiso 1 1 calc R U . . .
O22 O 0.0165(5) 0.4938(9) 0.3161(8) 0.130(6) Uani 0.5 1 d . U P . .
O23 O 0.000000 0.5434(9) 0.250000 0.128(3) Uani 1 2 d S T P . .
H22 H 0.000000 0.491259 0.250000 0.154 Uiso 1 2 calc R U P . .
N1 N 0.2895(3) 0.4404(6) 0.3014(4) 0.105(3) Uani 1 1 d . . . . .
N2 N 0.3490(2) 0.5327(5) 0.2929(3) 0.090(3) Uani 1 1 d . . . . .
N3 N 0.3664(2) 0.4333(5) 0.3636(4) 0.089(3) Uani 1 1 d . . . . .
C1 C 0.2388(3) 0.5827(6) 0.2925(4) 0.096(4) Uani 1 1 d D U . . .
C2 C 0.2097(3) 0.5318(7) 0.2718(4) 0.136(5) Uani 1 1 d D U . . .
H2 H 0.215228 0.494063 0.252493 0.163 Uiso 1 1 calc R U . . .
C3 C 0.1715(3) 0.5367(7) 0.2795(4) 0.127(5) Uani 1 1 d D U . . .
H3 H 0.150348 0.502805 0.264620 0.152 Uiso 1 1 calc R U . . .
C4 C 0.1644(2) 0.5905(6) 0.3088(3) 0.077(3) Uani 1 1 d D U . . .
C5 C 0.1943(3) 0.6407(6) 0.3284(4) 0.093(3) Uani 1 1 d D U . . .
H5 H 0.188923 0.678247 0.347859 0.112 Uiso 1 1 calc R U . . .
C6 C 0.2322(3) 0.6388(7) 0.3209(4) 0.098(4) Uani 1 1 d D U . . .
H6 H 0.252842 0.674221 0.334591 0.118 Uiso 1 1 calc R U . . .
C7 C 0.1236(3) 0.5934(7) 0.3178(4) 0.085(3) Uani 1 1 d . . . . .
C8 C 0.2779(3) 0.4415(6) 0.3999(4) 0.098(3) Uani 1 1 d D U . . .
C11 C 0.2303(3) 0.5397(6) 0.4312(4) 0.089(3) Uani 1 1 d D U . . .
C15 C 0.3897(3) 0.6033(6) 0.3943(3) 0.082(3) Uani 1 1 d D U . . .
C16 C 0.3602(3) 0.6517(6) 0.3703(4) 0.103(4) Uani 1 1 d D U . . .
H16 H 0.353243 0.656039 0.336922 0.124 Uiso 1 1 calc R U . . .
C17 C 0.3400(3) 0.6949(7) 0.3956(3) 0.101(4) Uani 1 1 d D U . . .
H17 H 0.318557 0.727344 0.379349 0.121 Uiso 1 1 calc R U . . .
C18 C 0.3517(3) 0.6899(6) 0.4438(3) 0.071(3) Uani 1 1 d D U . . .
C19 C 0.3831(3) 0.6450(7) 0.4670(4) 0.104(4) Uani 1 1 d D U . . .
H19 H 0.392212 0.644725 0.500547 0.125 Uiso 1 1 calc R U . . .
C20 C 0.4020(3) 0.5995(7) 0.4427(3) 0.095(3) Uani 1 1 d D U . . .
H20 H 0.423017 0.566430 0.459250 0.114 Uiso 1 1 calc R U . . .
C21 C 0.3270(4) 0.7312(9) 0.4677(6) 0.125(3) Uani 1 1 d . . . . .
C22 C 0.4493(2) 0.4181(6) 0.3341(3) 0.075(3) Uani 1 1 d D U . . .
C23 C 0.4658(3) 0.4084(6) 0.3822(4) 0.089(3) Uani 1 1 d D U . . .
H23 H 0.454532 0.433014 0.403615 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4992(3) 0.3621(6) 0.3986(4) 0.103(4) Uani 1 1 d D U . . .
H24 H 0.511488 0.355977 0.431729 0.123 Uiso 1 1 calc R U . . .
C25 C 0.5152(3) 0.3247(6) 0.3680(3) 0.087(3) Uani 1 1 d D U . . .
C26 C 0.4987(2) 0.3370(5) 0.3201(3) 0.074(3) Uani 1 1 d D U . . .
H26 H 0.510198 0.313119 0.298645 0.089 Uiso 1 1 calc R U . . .
C27 C 0.4661(2) 0.3832(5) 0.3033(4) 0.074(3) Uani 1 1 d D U . . .
H27 H 0.454993 0.391462 0.270245 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5494(3) 0.2705(8) 0.3863(6) 0.107(5) Uani 1 1 d . . . . .
C29 C 0.3547(3) 0.2827(6) 0.3196(5) 0.114(4) Uani 1 1 d D U . . .
C30 C 0.3862(3) 0.2527(6) 0.3551(5) 0.129(5) Uani 1 1 d D U . . .
H30 H 0.386424 0.254284 0.387111 0.154 Uiso 1 1 calc R U . . .
C31 C 0.4175(3) 0.2200(6) 0.3422(5) 0.110(4) Uani 1 1 d D U . . .
H31 H 0.440169 0.199165 0.365880 0.132 Uiso 1 1 calc R U . . .
C32 C 0.4168(2) 0.2169(6) 0.2957(4) 0.087(3) Uani 1 1 d D U . . .
C33 C 0.3848(3) 0.2483(7) 0.2611(5) 0.112(4) Uani 1 1 d D U . . .
H33 H 0.384542 0.247071 0.229076 0.135 Uiso 1 1 calc R U . . .
C34 C 0.3526(3) 0.2820(7) 0.2729(5) 0.123(5) Uani 1 1 d D U . . .
H34 H 0.330082 0.303606 0.249477 0.148 Uiso 1 1 calc R U . . .
C35 C 0.4523(3) 0.1810(7) 0.2859(6) 0.096(4) Uani 1 1 d . . . . .
C36 C 0.2950(3) 0.4550(7) 0.1956(4) 0.098(4) Uani 1 1 d D U . . .
C37 C 0.3338(3) 0.4471(7) 0.1941(4) 0.130(5) Uani 1 1 d D U . . .
H37 H 0.355144 0.477299 0.213410 0.156 Uiso 1 1 calc R U . . .
C38 C 0.3427(3) 0.3962(7) 0.1651(4) 0.112(4) Uani 1 1 d D U . . .
H38 H 0.370506 0.389482 0.165845 0.134 Uiso 1 1 calc R U . . .
C39 C 0.3127(3) 0.3547(7) 0.1352(4) 0.089(3) Uani 1 1 d D U . . .
C40 C 0.2730(3) 0.3633(9) 0.1377(5) 0.141(5) Uani 1 1 d D U . . .
H40 H 0.251375 0.333918 0.118190 0.169 Uiso 1 1 calc R U . . .
C41 C 0.2643(3) 0.4130(8) 0.1678(5) 0.130(5) Uani 1 1 d D U . . .
H41 H 0.237011 0.418063 0.169247 0.155 Uiso 1 1 calc R U . . .
C42 C 0.3241(5) 0.3044(8) 0.1031(4) 0.101(4) Uani 1 1 d . . . . .
O19A O 0.2659(5) 0.6086(12) 0.5286(6) 0.128(6) Uani 0.5 1 d . U P A 1
O9A O 0.1566(4) 0.5638(9) 0.4318(6) 0.075(4) Uani 0.5 1 d D . P A 1
O10A O 0.1999(4) 0.6549(10) 0.4426(5) 0.086(5) Uani 0.5 1 d D . P A 1
C9A C 0.2872(6) 0.5146(8) 0.4058(6) 0.092(6) Uani 0.5 1 d D U P B 1
H9A H 0.311858 0.531677 0.400829 0.111 Uiso 0.5 1 calc R U P B 1
C10A C 0.2624(5) 0.5644(10) 0.4186(6) 0.081(5) Uani 0.5 1 d D U P B 1
H10A H 0.267874 0.615525 0.418577 0.097 Uiso 0.5 1 calc R U P B 1
C12A C 0.2173(6) 0.4688(9) 0.4212(9) 0.087(7) Uani 0.5 1 d D U P B 1
H12A H 0.191025 0.453945 0.422591 0.104 Uiso 0.5 1 calc R U P B 1
C13A C 0.2426(6) 0.4193(11) 0.4090(10) 0.106(7) Uani 0.5 1 d D U P B 1
H13A H 0.235610 0.368648 0.406916 0.127 Uiso 0.5 1 calc R U P B 1
C14A C 0.1935(6) 0.5844(12) 0.4362(13) 0.106(10) Uani 0.5 1 d D U P A 1
O19B O 0.1093(5) 0.6361(10) 0.4912(5) 0.111(6) Uani 0.5 1 d . U P A 2
O9B O 0.1747(5) 0.5961(10) 0.4420(7) 0.079(5) Uani 0.5 1 d D U P A 2
O10B O 0.2340(5) 0.6432(9) 0.4844(5) 0.103(5) Uani 0.5 1 d D . P A 2
C9B C 0.2967(6) 0.4936(9) 0.4307(6) 0.100(7) Uani 0.5 1 d D U P B 2
H9B H 0.325843 0.497037 0.441169 0.119 Uiso 0.5 1 calc R U P B 2
C10B C 0.2735(5) 0.5416(12) 0.4468(8) 0.104(6) Uani 0.5 1 d D U P B 2
H10B H 0.287015 0.577624 0.469356 0.125 Uiso 0.5 1 calc R U P B 2
C12B C 0.2127(6) 0.4852(12) 0.4012(8) 0.096(7) Uani 0.5 1 d D U P B 2
H12B H 0.183707 0.478499 0.392565 0.116 Uiso 0.5 1 calc R U P B 2
C13B C 0.2356(5) 0.4392(13) 0.3828(9) 0.104(8) Uani 0.5 1 d D U P B 2
H13B H 0.222351 0.405741 0.358284 0.124 Uiso 0.5 1 calc R U P B 2
C14B C 0.2139(6) 0.5976(13) 0.4549(9) 0.095(8) Uani 0.5 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O14 2.304(9) 4 ?
Tb1 O9B 2.306(16) . ?
Tb1 O12 2.325(12) 7_566 ?
Tb1 O19B 2.325(12) . ?
Tb1 O20 2.388(9) . ?
Tb1 O8 2.415(8) . ?
Tb1 O9A 2.434(16) . ?
Tb1 O18 2.464(8) 3_455 ?
Tb1 O10A 2.563(12) . ?
Tb1 O17 2.656(9) 3_455 ?
Tb1 C28 2.899(12) 3_455 ?
Tb1 Tb2 3.7338(10) . ?
Tb2 O15 2.249(9) 4 ?
Tb2 O16 2.276(7) 3_455 ?
Tb2 O22 2.341(16) . ?
Tb2 O17 2.344(9) 3_455 ?
Tb2 O7 2.388(7) . ?
Tb2 O20 2.391(10) . ?
Tb2 O23 2.445(8) . ?
Tb2 O8 2.537(7) . ?
Tb2 C7 2.800(10) . ?
Tb3 O10B 2.033(16) 7_566 ?
Tb3 O10B 2.033(16) . ?
Tb3 O13 2.272(14) 6_566 ?
Tb3 O13 2.272(13) 4 ?
Tb3 O11 2.347(8) . ?
Tb3 O11 2.347(8) 7_566 ?
Tb3 O10A 2.653(16) 7_566 ?
Tb3 O10A 2.653(16) . ?
Tb3 O19A 2.71(2) . ?
Tb3 O19A 2.71(2) 7_566 ?
P1 N2 1.559(8) . ?
P1 N1 1.576(11) . ?
P1 O4 1.587(9) . ?
P1 O1 1.611(8) . ?
P2 N2 1.577(9) . ?
P2 N3 1.578(9) . ?
P2 O5 1.580(6) . ?
P2 O2 1.611(8) . ?
P3 N1 1.550(12) . ?
P3 N3 1.598(9) . ?
P3 O6 1.600(9) . ?
P3 O3 1.617(10) . ?
O1 C1 1.419(11) . ?
O2 C15 1.393(11) . ?
O3 C8 1.366(12) . ?
O4 C36 1.396(12) . ?
O5 C22 1.380(11) . ?
O6 C29 1.437(12) . ?
O7 C7 1.231(13) . ?
O8 C7 1.258(12) . ?
O11 C21 1.179(16) . ?
O12 C21 1.213(17) . ?
O13 C42 1.268(15) . ?
O14 C42 1.160(16) . ?
O15 C35 1.327(16) . ?
O16 C35 1.178(15) . ?
O17 C28 1.295(14) . ?
O18 C28 1.257(15) . ?
C1 C2 1.360(11) . ?
C1 C6 1.384(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.382(10) . ?
C4 C5 1.359(10) . ?
C4 C7 1.497(13) . ?
C5 C6 1.378(10) . ?
C8 C9B 1.335(14) . ?
C8 C9A 1.366(14) . ?
C8 C13A 1.376(14) . ?
C8 C13B 1.377(14) . ?
C11 C10A 1.341(13) . ?
C11 C12B 1.346(15) . ?
C11 C12A 1.368(14) . ?
C11 C10B 1.405(14) . ?
C11 C14B 1.469(16) . ?
C11 C14A 1.538(16) . ?
C15 C16 1.365(10) . ?
C15 C20 1.371(10) . ?
C16 C17 1.404(10) . ?
C17 C18 1.368(10) . ?
C18 C19 1.355(10) . ?
C18 C21 1.464(14) . ?
C19 C20 1.380(10) . ?
C22 C27 1.376(10) . ?
C22 C23 1.379(10) . ?
C23 C24 1.381(10) . ?
C24 C25 1.376(10) . ?
C25 C26 1.378(10) . ?
C25 C28 1.497(16) . ?
C26 C27 1.361(10) . ?
C29 C34 1.366(12) . ?
C29 C30 1.367(12) . ?
C30 C31 1.379(11) . ?
C31 C32 1.375(11) . ?
C32 C33 1.374(11) . ?
C32 C35 1.483(14) . ?
C33 C34 1.394(11) . ?
C36 C37 1.346(10) . ?
C36 C41 1.354(11) . ?
C37 C38 1.361(11) . ?
C38 C39 1.362(10) . ?
C39 C40 1.390(11) . ?
C39 C42 1.459(17) . ?
C40 C41 1.367(11) . ?
O9A C14A 1.283(17) . ?
O10A C14A 1.306(17) . ?
C9A C10A 1.372(15) . ?
C12A C13A 1.370(15) . ?
O9B C14B 1.276(17) . ?
O10B C14B 1.249(16) . ?
C9B C10B 1.362(15) . ?
C12B C13B 1.370(15) . ?

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
O14 Tb1 O9B 110.9(6) 4 . ?
O14 Tb1 O12 77.8(4) 4 7_566 ?
O14 Tb1 O19B 144.9(6) 4 . ?
O9B Tb1 O19B 84.2(6) . . ?
O12 Tb1 O19B 70.2(6) 7_566 . ?
O14 Tb1 O20 136.4(3) 4 . ?
O9B Tb1 O20 93.0(5) . . ?
O12 Tb1 O20 139.8(4) 7_566 . ?
O19B Tb1 O20 70.4(6) . . ?
O14 Tb1 O8 77.9(3) 4 . ?
O9B Tb1 O8 79.0(5) . . ?
O12 Tb1 O8 148.2(4) 7_566 . ?
O19B Tb1 O8 137.1(6) . . ?
O20 Tb1 O8 71.4(3) . . ?
O14 Tb1 O9A 125.2(5) 4 . ?
O12 Tb1 O9A 107.1(5) 7_566 . ?
O20 Tb1 O9A 72.9(4) . . ?
O8 Tb1 O9A 71.6(4) . . ?
O14 Tb1 O18 78.8(4) 4 3_455 ?
O12 Tb1 O18 78.8(4) 7_566 3_455 ?
O20 Tb1 O18 87.5(4) . 3_455 ?
O8 Tb1 O18 115.9(3) . 3_455 ?
O9A Tb1 O18 155.9(5) . 3_455 ?
O14 Tb1 O10A 81.1(5) 4 . ?
O12 Tb1 O10A 72.7(5) 7_566 . ?
O20 Tb1 O10A 124.0(5) . . ?
O8 Tb1 O10A 83.6(4) . . ?
O9A Tb1 O10A 51.6(5) . . ?
O18 Tb1 O10A 147.9(5) 3_455 . ?
O14 Tb1 O17 72.8(3) 4 3_455 ?
O12 Tb1 O17 126.1(3) 7_566 3_455 ?
O20 Tb1 O17 66.3(3) . 3_455 ?
O8 Tb1 O17 64.2(2) . 3_455 ?
O9A Tb1 O17 126.8(4) . 3_455 ?
O18 Tb1 O17 52.0(3) 3_455 3_455 ?
O10A Tb1 O17 141.8(4) . 3_455 ?
O14 Tb1 C28 73.1(4) 4 3_455 ?
O12 Tb1 C28 101.8(4) 7_566 3_455 ?
O20 Tb1 C28 76.9(4) . 3_455 ?
O8 Tb1 C28 90.4(3) . 3_455 ?
O9A Tb1 C28 148.4(5) . 3_455 ?
O18 Tb1 C28 25.5(3) 3_455 3_455 ?
O10A Tb1 C28 154.2(5) . 3_455 ?
O17 Tb1 C28 26.5(3) 3_455 3_455 ?
O14 Tb1 Tb2 98.4(2) 4 . ?
O9B Tb1 Tb2 105.6(5) . . ?
O12 Tb1 Tb2 163.3(3) 7_566 . ?
O19B Tb1 Tb2 108.0(5) . . ?
O20 Tb1 Tb2 38.6(2) . . ?
O8 Tb1 Tb2 42.32(15) . . ?
O9A Tb1 Tb2 88.5(4) . . ?
O18 Tb1 Tb2 84.5(3) 3_455 . ?
O10A Tb1 Tb2 123.2(3) . . ?
O17 Tb1 Tb2 38.59(19) 3_455 . ?
C28 Tb1 Tb2 61.7(3) 3_455 . ?
O15 Tb2 O16 96.6(3) 4 3_455 ?
O15 Tb2 O22 130.6(6) 4 . ?
O16 Tb2 O22 87.5(4) 3_455 . ?
O15 Tb2 O17 78.3(4) 4 3_455 ?
O16 Tb2 O17 77.5(3) 3_455 3_455 ?
O22 Tb2 O17 149.3(6) . 3_455 ?
O15 Tb2 O7 76.9(3) 4 . ?
O16 Tb2 O7 161.0(3) 3_455 . ?
O22 Tb2 O7 83.6(5) . . ?
O17 Tb2 O7 117.7(3) 3_455 . ?
O15 Tb2 O20 142.5(3) 4 . ?
O16 Tb2 O20 97.9(3) 3_455 . ?
O22 Tb2 O20 84.5(6) . . ?
O17 Tb2 O20 71.5(4) 3_455 . ?
O7 Tb2 O20 97.9(3) . . ?
O15 Tb2 O23 80.6(4) 4 . ?
O16 Tb2 O23 80.9(3) 3_455 . ?
O22 Tb2 O23 51.4(6) . . ?
O17 Tb2 O23 147.6(4) 3_455 . ?
O7 Tb2 O23 80.4(2) . . ?
O20 Tb2 O23 135.9(4) . . ?
O15 Tb2 O8 79.0(3) 4 . ?
O16 Tb2 O8 144.5(3) 3_455 . ?
O22 Tb2 O8 122.2(4) . . ?
O17 Tb2 O8 67.1(2) 3_455 . ?
O7 Tb2 O8 52.5(2) . . ?
O20 Tb2 O8 69.2(3) . . ?
O23 Tb2 O8 131.77(19) . . ?
O15 Tb2 C7 75.0(3) 4 . ?
O16 Tb2 C7 168.1(4) 3_455 . ?
O22 Tb2 C7 104.3(5) . . ?
O17 Tb2 C7 92.4(3) 3_455 . ?
O7 Tb2 C7 25.9(3) . . ?
O20 Tb2 C7 84.6(3) . . ?
O23 Tb2 C7 105.5(3) . . ?
O8 Tb2 C7 26.7(3) . . ?
O15 Tb2 Tb1 103.9(2) 4 . ?
O16 Tb2 Tb1 110.4(2) 3_455 . ?
O22 Tb2 Tb1 120.6(5) . . ?
O17 Tb2 Tb1 45.0(2) 3_455 . ?
O7 Tb2 Tb1 88.5(2) . . ?
O20 Tb2 Tb1 38.6(2) . . ?
O23 Tb2 Tb1 166.9(3) . . ?
O8 Tb2 Tb1 39.85(17) . . ?
C7 Tb2 Tb1 64.7(3) . . ?
O10B Tb3 O10B 180.0 7_566 . ?
O13 Tb3 O13 180.0 6_566 4 ?
O10B Tb3 O11 89.7(6) 7_566 . ?
O10B Tb3 O11 90.3(6) . . ?
O13 Tb3 O11 104.3(4) 6_566 . ?
O13 Tb3 O11 75.7(4) 4 . ?
O13 Tb3 O11 75.7(4) 6_566 7_566 ?
O13 Tb3 O11 104.3(4) 4 7_566 ?
O11 Tb3 O11 180.0 . 7_566 ?
O13 Tb3 O10A 53.4(5) 6_566 7_566 ?
O13 Tb3 O10A 126.6(5) 4 7_566 ?
O11 Tb3 O10A 91.3(4) . 7_566 ?
O11 Tb3 O10A 88.7(4) 7_566 7_566 ?
O13 Tb3 O10A 126.6(5) 6_566 . ?
O13 Tb3 O10A 53.4(5) 4 . ?
O11 Tb3 O10A 88.7(4) . . ?
O11 Tb3 O10A 91.3(4) 7_566 . ?
O10A Tb3 O10A 180.0 7_566 . ?
O13 Tb3 O19A 60.6(5) 6_566 . ?
O13 Tb3 O19A 119.4(5) 4 . ?
O11 Tb3 O19A 93.9(4) . . ?
O11 Tb3 O19A 86.1(4) 7_566 . ?
O10A Tb3 O19A 113.0(5) 7_566 . ?
O10A Tb3 O19A 67.0(5) . . ?
O13 Tb3 O19A 119.4(5) 6_566 7_566 ?
O13 Tb3 O19A 60.6(5) 4 7_566 ?
O11 Tb3 O19A 86.1(4) . 7_566 ?
O11 Tb3 O19A 93.9(4) 7_566 7_566 ?
O10A Tb3 O19A 67.0(5) 7_566 7_566 ?
O10A Tb3 O19A 112.9(5) . 7_566 ?
O19A Tb3 O19A 180.0 . 7_566 ?
N2 P1 N1 119.3(6) . . ?
N2 P1 O4 109.8(5) . . ?
N1 P1 O4 110.0(6) . . ?
N2 P1 O1 105.6(5) . . ?
N1 P1 O1 111.9(5) . . ?
O4 P1 O1 98.1(5) . . ?
N2 P2 N3 117.5(5) . . ?
N2 P2 O5 106.1(4) . . ?
N3 P2 O5 113.0(5) . . ?
N2 P2 O2 109.6(5) . . ?
N3 P2 O2 110.7(5) . . ?
O5 P2 O2 98.2(4) . . ?
N1 P3 N3 118.8(6) . . ?
N1 P3 O6 109.8(7) . . ?
N3 P3 O6 111.1(5) . . ?
N1 P3 O3 110.3(5) . . ?
N3 P3 O3 110.0(6) . . ?
O6 P3 O3 94.2(5) . . ?
C1 O1 P1 123.9(8) . . ?
C15 O2 P2 120.4(6) . . ?
C8 O3 P3 124.4(8) . . ?
C36 O4 P1 122.5(8) . . ?
C22 O5 P2 130.5(7) . . ?
C29 O6 P3 121.2(7) . . ?
C7 O7 Tb2 96.1(6) . . ?
C7 O8 Tb1 153.1(8) . . ?
C7 O8 Tb2 88.4(6) . . ?
Tb1 O8 Tb2 97.8(2) . . ?
C21 O11 Tb3 118.2(10) . . ?
C21 O12 Tb1 160.5(14) . 7_566 ?
C42 O13 Tb3 155.3(12) . 4_545 ?
C42 O14 Tb1 125.2(10) . 4_545 ?
C35 O15 Tb2 140.3(9) . 4_545 ?
C35 O16 Tb2 130.7(9) . 3_545 ?
C28 O17 Tb2 144.2(9) . 3_545 ?
C28 O17 Tb1 87.3(8) . 3_545 ?
Tb2 O17 Tb1 96.4(3) 3_545 3_545 ?
C28 O18 Tb1 97.0(8) . 3_545 ?
Tb1 O20 Tb2 102.8(4) . . ?
Tb2 O23 Tb2 117.3(6) . 2 ?
P3 N1 P1 120.4(6) . . ?
P1 N2 P2 121.3(7) . . ?
P2 N3 P3 120.7(7) . . ?
C2 C1 C6 123.1(9) . . ?
C2 C1 O1 123.7(9) . . ?
C6 C1 O1 113.1(9) . . ?
C1 C2 C3 118.1(9) . . ?
C4 C3 C2 120.2(9) . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 C7 121.2(9) . . ?
C3 C4 C7 119.3(9) . . ?
C4 C5 C6 122.2(9) . . ?
C5 C6 C1 116.9(9) . . ?
O7 C7 O8 122.6(9) . . ?
O7 C7 C4 119.4(10) . . ?
O8 C7 C4 117.8(11) . . ?
O7 C7 Tb2 58.0(5) . . ?
O8 C7 Tb2 64.9(5) . . ?
C4 C7 Tb2 168.9(8) . . ?
C9B C8 O3 119.0(11) . . ?
O3 C8 C9A 124.7(11) . . ?
O3 C8 C13A 118.9(11) . . ?
C9A C8 C13A 116.3(13) . . ?
C9B C8 C13B 120.2(13) . . ?
O3 C8 C13B 120.8(12) . . ?
C10A C11 C12A 119.5(13) . . ?
C12B C11 C10B 116.5(13) . . ?
C12B C11 C14B 133.5(13) . . ?
C10B C11 C14B 109.9(13) . . ?
C10A C11 C14A 127.6(14) . . ?
C12A C11 C14A 107.5(13) . . ?
C16 C15 C20 121.3(9) . . ?
C16 C15 O2 121.6(9) . . ?
C20 C15 O2 117.1(8) . . ?
C15 C16 C17 119.1(9) . . ?
C18 C17 C16 119.4(9) . . ?
C19 C18 C17 120.1(8) . . ?
C19 C18 C21 123.2(10) . . ?
C17 C18 C21 116.6(10) . . ?
C18 C19 C20 121.4(9) . . ?
C15 C20 C19 118.5(9) . . ?
O11 C21 O12 114.8(13) . . ?
O11 C21 C18 124.9(14) . . ?
O12 C21 C18 120.3(13) . . ?
C27 C22 C23 120.6(8) . . ?
C27 C22 O5 117.3(8) . . ?
C23 C22 O5 121.9(8) . . ?
C22 C23 C24 118.3(8) . . ?
C25 C24 C23 121.4(9) . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 C28 120.5(10) . . ?
C26 C25 C28 120.5(9) . . ?
C27 C26 C25 120.4(8) . . ?
C26 C27 C22 120.2(8) . . ?
O18 C28 O17 123.6(12) . . ?
O18 C28 C25 119.2(11) . . ?
O17 C28 C25 117.1(13) . . ?
O18 C28 Tb1 57.5(6) . 3_545 ?
O17 C28 Tb1 66.2(7) . 3_545 ?
C25 C28 Tb1 172.0(9) . 3_545 ?
C34 C29 C30 124.2(10) . . ?
C34 C29 O6 118.8(12) . . ?
C30 C29 O6 116.9(12) . . ?
C29 C30 C31 116.8(11) . . ?
C32 C31 C30 121.4(10) . . ?
C33 C32 C31 119.9(9) . . ?
C33 C32 C35 123.3(11) . . ?
C31 C32 C35 116.8(11) . . ?
C32 C33 C34 120.1(10) . . ?
C29 C34 C33 117.4(10) . . ?
O16 C35 O15 125.4(11) . . ?
O16 C35 C32 121.0(14) . . ?
O15 C35 C32 113.5(12) . . ?
C37 C36 C41 120.4(9) . . ?
C37 C36 O4 122.9(10) . . ?
C41 C36 O4 116.6(9) . . ?
C36 C37 C38 120.3(9) . . ?
C37 C38 C39 121.5(9) . . ?
C38 C39 C40 117.0(9) . . ?
C38 C39 C42 118.5(10) . . ?
C40 C39 C42 124.6(10) . . ?
C41 C40 C39 121.4(10) . . ?
C36 C41 C40 119.3(10) . . ?
O14 C42 O13 122.0(15) . . ?
O14 C42 C39 123.2(12) . . ?
O13 C42 C39 114.0(14) . . ?
C14A O9A Tb1 99.8(13) . . ?
C14A O10A Tb1 93.1(10) . . ?
C14A O10A Tb3 141.3(17) . . ?
Tb1 O10A Tb3 114.7(6) . . ?
C8 C9A C10A 122.7(14) . . ?
C11 C10A C9A 119.0(14) . . ?
C11 C12A C13A 119.3(14) . . ?
C12A C13A C8 121.4(15) . . ?
O9A C14A O10A 114.5(16) . . ?
O9A C14A C11 129.9(17) . . ?
O10A C14A C11 115.5(15) . . ?
C14B O9B Tb1 135.4(17) . . ?
C14B O10B Tb3 147.8(19) . . ?
C8 C9B C10B 119.3(14) . . ?
C9B C10B C11 122.2(14) . . ?
C11 C12B C13B 121.5(15) . . ?
C12B C13B C8 119.8(15) . . ?
O10B C14B O9B 121.6(18) . . ?
O10B C14B C11 127.3(17) . . ?
O9B C14B C11 111.1(15) . . ?

_refine_diff_density_max         1.173
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.103



