# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S
_database_code_depnum_ccdc_archive 'CCDC 1969998'
loop_
_audit_author_name
_audit_author_address
'Ruiqing Fan'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-02-17 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            'C50 H35 Eu2 K N8 O19'
_chemical_formula_weight         1394.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.341(8)
_cell_length_b                   26.341(8)
_cell_length_c                   29.466(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20445(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    8884
_cell_measurement_theta_min      2.983
_cell_measurement_theta_max      24.997

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             11008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    2.600
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39628
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8884
_reflns_number_gt                7193
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_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)+(0.1083P)²] 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         8884
_refine_ls_number_parameters     721
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.85952(2) 0.41856(2) 0.02233(2) 0.02551(14) Uani 1 1 d . . . . .
Eu2 Eu 0.59047(2) 0.63082(2) -0.05544(2) 0.03007(14) Uani 1 1 d . . . . .
K1 K 0.83437(5) 0.66542(5) -0.00887(5) 0.0251(3) Uani 1 1 d . . . . .
O1 O 0.8371(2) 0.4249(2) -0.05385(17) 0.0493(14) Uani 1 1 d . . . . .
O2 O 0.8520(3) 0.4454(4) -0.1256(2) 0.118(4) Uani 1 1 d . . . . .
O3 O 0.86400(19) 0.4047(2) 0.10197(16) 0.0397(12) Uani 1 1 d . . . . .
O4 O 0.9062(2) 0.3898(2) 0.16670(16) 0.0451(13) Uani 1 1 d . . . . .
O5 O 0.86956(19) 0.33065(17) 0.0131(2) 0.0453(13) Uani 1 1 d . . . . .
O6 O 0.84076(19) 0.25196(17) 0.01218(18) 0.0426(12) Uani 1 1 d . . . . .
O7 O 0.86881(18) 0.50715(18) 0.0271(2) 0.0464(14) Uani 1 1 d . . . . .
O8 O 0.8382(2) 0.58305(19) 0.0124(2) 0.0534(15) Uani 1 1 d . . . . .
O9 O 0.67302(19) 0.66664(18) -0.05468(19) 0.0440(13) Uani 1 1 d . . . . .
O10 O 0.75585(19) 0.6580(2) -0.0455(2) 0.0505(14) Uani 1 1 d . . . . .
O11 O 0.50386(18) 0.61538(19) -0.05106(19) 0.0453(13) Uani 1 1 d . . . . .
O12 O 0.4351(2) 0.5670(2) -0.0538(3) 0.084(2) Uani 1 1 d . . . . .
O13 O 0.5911(2) 0.6184(2) 0.02360(17) 0.0448(13) Uani 1 1 d . . . . .
O14 O 0.5724(3) 0.6439(3) 0.0940(2) 0.082(2) Uani 1 1 d . . . . .
O15 O 0.5871(2) 0.62224(19) -0.13644(17) 0.0441(13) Uani 1 1 d . . . . .
O16 O 0.5792(2) 0.6531(2) -0.20731(17) 0.0444(13) Uani 1 1 d . . . . .
O17 O 0.7857(2) 0.6731(2) 0.06040(17) 0.0512(14) Uani 1 1 d . . . . .
H17A H 0.807826 0.668071 0.079466 0.061 Uiso 1 1 calc R U . . .
N1 N 0.9332(2) 0.4320(2) -0.03148(19) 0.0331(13) Uani 1 1 d . . . . .
N2 N 0.9488(2) 0.4174(2) 0.05496(18) 0.0296(12) Uani 1 1 d . . . . .
N3 N 0.7776(2) 0.3685(2) 0.02515(19) 0.0297(12) Uani 1 1 d . . . . .
N4 N 0.77707(19) 0.46735(19) 0.03084(19) 0.0287(12) Uani 1 1 d . . . . .
N5 N 0.6613(2) 0.5674(2) -0.0638(2) 0.0342(13) Uani 1 1 d . . . . .
N6 N 0.5658(2) 0.5385(2) -0.0610(2) 0.0365(14) Uani 1 1 d . . . . .
N7 N 0.5737(2) 0.7101(2) -0.00992(19) 0.0322(13) Uani 1 1 d . . . . .
N8 N 0.57381(19) 0.7120(2) -0.09948(19) 0.0304(12) Uani 1 1 d . . . . .
C1 C 0.9222(3) 0.4412(3) -0.0758(2) 0.0408(17) Uani 1 1 d . . . . .
C2 C 0.9582(3) 0.4527(3) -0.1074(3) 0.048(2) Uani 1 1 d . . . . .
H2A H 0.949051 0.459896 -0.137240 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0076(3) 0.4536(3) -0.0947(3) 0.051(2) Uani 1 1 d . . . . .
H3A H 1.032718 0.460230 -0.116114 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0207(3) 0.4449(3) -0.0505(3) 0.047(2) Uani 1 1 d . . . . .
H4A H 1.054626 0.445627 -0.041685 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9819(3) 0.4345(3) -0.0179(2) 0.0337(15) Uani 1 1 d . . . . .
C6 C 0.9918(3) 0.4247(3) 0.0309(2) 0.0343(16) Uani 1 1 d . . . . .
C7 C 1.0386(3) 0.4243(3) 0.0504(3) 0.048(2) Uani 1 1 d . . . . .
H7A H 1.067403 0.429882 0.032885 0.057 Uiso 1 1 calc R U . . .
C8 C 1.0428(3) 0.4155(4) 0.0959(3) 0.056(2) Uani 1 1 d . . . . .
H8A H 1.074679 0.415155 0.109598 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9992(3) 0.4071(3) 0.1221(3) 0.051(2) Uani 1 1 d . . . . .
H9A H 1.001634 0.400652 0.153011 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9532(3) 0.4085(3) 0.1011(2) 0.0354(16) Uani 1 1 d . . . . .
C11 C 0.8665(3) 0.4376(4) -0.0872(3) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.9040(3) 0.4003(3) 0.1260(2) 0.0344(16) Uani 1 1 d . . . . .
C13 C 0.7816(3) 0.3183(2) 0.0201(2) 0.0342(16) Uani 1 1 d . . . . .
C14 C 0.7401(3) 0.2870(3) 0.0206(3) 0.0413(18) Uani 1 1 d . . . . .
H14A H 0.743756 0.251894 0.019948 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6926(3) 0.3093(3) 0.0223(3) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.663706 0.289110 0.020613 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6879(3) 0.3609(3) 0.0263(3) 0.0412(18) Uani 1 1 d . . . . .
H16A H 0.656145 0.376232 0.027334 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7319(3) 0.3895(3) 0.0287(2) 0.0319(15) Uani 1 1 d . . . . .
C18 C 0.7313(2) 0.4450(2) 0.0341(2) 0.0301(15) Uani 1 1 d . . . . .
C19 C 0.6875(3) 0.4741(3) 0.0411(3) 0.0371(16) Uani 1 1 d . . . . .
H19A H 0.655823 0.458711 0.043597 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6925(3) 0.5254(3) 0.0442(3) 0.0453(19) Uani 1 1 d . . . . .
H20A H 0.663738 0.544960 0.049770 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7390(3) 0.5494(3) 0.0395(3) 0.0442(19) Uani 1 1 d . . . . .
H21A H 0.741896 0.584578 0.040515 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7810(3) 0.5186(2) 0.0330(2) 0.0335(16) Uani 1 1 d . . . . .
C23 C 0.8350(3) 0.2979(2) 0.0151(2) 0.0375(17) Uani 1 1 d . . . . .
C24 C 0.8328(3) 0.5380(2) 0.0241(3) 0.0373(17) Uani 1 1 d . . . . .
C25 C 0.7087(2) 0.5852(3) -0.0672(2) 0.0318(15) Uani 1 1 d . . . . .
C26 C 0.7494(3) 0.5556(3) -0.0802(3) 0.0451(19) Uani 1 1 d . . . . .
H26A H 0.781743 0.569407 -0.083242 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7407(3) 0.5055(3) -0.0884(3) 0.0466(19) Uani 1 1 d . . . . .
H27A H 0.767454 0.484501 -0.096817 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6932(3) 0.4860(3) -0.0845(3) 0.0436(18) Uani 1 1 d . . . . .
H28A H 0.687399 0.451766 -0.090357 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6530(3) 0.5176(3) -0.0715(3) 0.0346(16) Uani 1 1 d . . . . .
C30 C 0.5993(3) 0.5013(3) -0.0653(3) 0.0429(18) Uani 1 1 d . . . . .
C31 C 0.5840(4) 0.4510(3) -0.0659(4) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.607781 0.425083 -0.068525 0.078 Uiso 1 1 calc R U . . .
C32 C 0.5340(4) 0.4403(4) -0.0626(4) 0.085(4) Uani 1 1 d . . . . .
H32A H 0.523149 0.406720 -0.063692 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4987(4) 0.4789(3) -0.0575(3) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.464211 0.471880 -0.054603 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5160(3) 0.5272(3) -0.0569(3) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.7133(3) 0.6414(3) -0.0546(2) 0.0384(17) Uani 1 1 d . . . . .
C36 C 0.4809(3) 0.5728(3) -0.0540(3) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.5740(3) 0.7051(3) 0.0358(2) 0.0380(16) Uani 1 1 d . . . . .
C38 C 0.5697(3) 0.7462(3) 0.0647(3) 0.050(2) Uani 1 1 d . . . . .
H38A H 0.570448 0.741798 0.096022 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5642(3) 0.7939(3) 0.0461(3) 0.0468(19) Uani 1 1 d . . . . .
H39A H 0.562009 0.822325 0.064728 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5619(3) 0.7990(3) -0.0008(3) 0.0403(17) Uani 1 1 d . . . . .
H40A H 0.556840 0.830784 -0.013864 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5672(2) 0.7558(2) -0.0284(2) 0.0311(15) Uani 1 1 d . . . . .
C42 C 0.5680(2) 0.7578(2) -0.0787(2) 0.0292(14) Uani 1 1 d . . . . .
C43 C 0.5637(3) 0.8014(3) -0.1045(3) 0.0442(18) Uani 1 1 d . . . . .
H43A H 0.560830 0.832645 -0.090106 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5634(3) 0.7992(3) -0.1510(3) 0.0471(19) Uani 1 1 d . . . . .
H44A H 0.559799 0.828800 -0.167970 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5687(3) 0.7529(3) -0.1726(3) 0.0446(18) Uani 1 1 d . . . . .
H45A H 0.569053 0.750481 -0.204056 0.054 Uiso 1 1 calc R U . . .
C46 C 0.5734(3) 0.7102(3) -0.1453(2) 0.0354(16) Uani 1 1 d . . . . .
C47 C 0.5793(3) 0.6513(3) 0.0537(3) 0.0459(19) Uani 1 1 d . . . . .
C48 C 0.5797(2) 0.6576(3) -0.1653(2) 0.0321(15) Uani 1 1 d . . . . .
C49 C 0.7550(4) 0.7113(5) 0.0746(4) 0.082(3) Uani 1 1 d . . . . .
H49A H 0.763785 0.742340 0.058744 0.098 Uiso 1 1 calc R U . . .
H49B H 0.759942 0.716894 0.106810 0.098 Uiso 1 1 calc R U . . .
C50 C 0.6982(4) 0.6981(6) 0.0654(4) 0.110(5) Uani 1 1 d . . . . .
H50A H 0.677108 0.725528 0.075631 0.166 Uiso 1 1 calc R U . . .
H50B H 0.693200 0.693055 0.033430 0.166 Uiso 1 1 calc R U . . .
H50C H 0.689362 0.667650 0.081420 0.166 Uiso 1 1 calc R U . . .
OW1 O 0.7752(4) 0.3471(4) -0.1002(4) 0.145(4) Uani 1 1 d . U . . .
HW1A H 0.767723 0.370097 -0.119296 0.218 Uiso 1 1 d R U . . .
HW1B H 0.794243 0.325157 -0.112746 0.218 Uiso 1 1 d R U . . .
HW1C H 0.748213 0.332877 -0.090876 0.218 Uiso 1 1 d R U . . .
OW2 O 0.6101(4) 0.5763(4) 0.1552(4) 0.141(4) Uani 1 1 d . . . . .
HW2A H 0.601012 0.601445 0.139028 0.212 Uiso 1 1 d R U . . .
HW2C H 0.619822 0.586895 0.181058 0.212 Uiso 1 1 d 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
Eu1 O1 2.327(5) . ?
Eu1 O5 2.346(5) . ?
Eu1 O7 2.351(5) . ?
Eu1 O3 2.378(5) . ?
Eu1 N3 2.529(5) . ?
Eu1 N1 2.532(5) . ?
Eu1 N4 2.536(5) . ?
Eu1 N2 2.540(5) . ?
Eu1 C24 3.224(7) . ?
Eu1 C23 3.251(7) . ?
Eu2 O11 2.321(5) . ?
Eu2 O13 2.352(5) . ?
Eu2 O9 2.370(5) . ?
Eu2 O15 2.399(5) . ?
Eu2 N5 2.517(6) . ?
Eu2 N7 2.520(5) . ?
Eu2 N6 2.523(5) . ?
Eu2 N8 2.539(5) . ?
Eu2 C35 3.248(7) . ?
Eu2 C36 3.267(8) . ?
K1 O8 2.261(5) . ?
K1 O6 2.288(5) 14 ?
K1 O4 2.310(5) 7_544 ?
K1 O10 2.341(5) . ?
K1 O16 2.367(5) 8_454 ?
K1 O17 2.419(5) . ?
K1 C48 3.369(7) 8_454 ?
K1 C12 3.429(7) 7_544 ?
K1 C49 3.447(10) . ?
K1 C23 3.493(7) 14 ?
K1 C24 3.495(7) . ?
K1 C35 3.520(7) . ?
O1 C11 1.296(10) . ?
O2 C11 1.212(10) . ?
O3 C12 1.275(8) . ?
O4 C12 1.231(8) . ?
O5 C23 1.255(9) . ?
O6 C23 1.222(8) . ?
O7 C24 1.252(8) . ?
O8 C24 1.244(8) . ?
O9 C35 1.252(9) . ?
O10 C35 1.232(8) . ?
O11 C36 1.278(9) . ?
O12 C36 1.214(9) . ?
O13 C47 1.278(9) . ?
O14 C47 1.219(9) . ?
O15 C48 1.276(9) . ?
O16 C48 1.245(8) . ?
O17 C49 1.357(11) . ?
N1 C5 1.344(9) . ?
N1 C1 1.360(9) . ?
N2 C6 1.351(8) . ?
N2 C10 1.386(9) . ?
N3 C17 1.329(8) . ?
N3 C13 1.336(8) . ?
N4 C18 1.344(8) . ?
N4 C22 1.357(8) . ?
N5 C25 1.338(9) . ?
N5 C29 1.349(8) . ?
N6 C30 1.326(9) . ?
N6 C34 1.349(9) . ?
N7 C41 1.332(9) . ?
N7 C37 1.353(9) . ?
N8 C46 1.351(9) . ?
N8 C42 1.362(8) . ?
C1 C2 1.365(10) . ?
C1 C11 1.508(11) . ?
C2 C3 1.354(12) . ?
C3 C4 1.368(12) . ?
C4 C5 1.430(10) . ?
C5 C6 1.482(10) . ?
C6 C7 1.360(10) . ?
C7 C8 1.367(12) . ?
C8 C9 1.401(12) . ?
C9 C10 1.360(10) . ?
C10 C12 1.506(10) . ?
C13 C14 1.369(9) . ?
C13 C23 1.515(10) . ?
C14 C15 1.382(11) . ?
C15 C16 1.371(11) . ?
C16 C17 1.384(10) . ?
C17 C18 1.471(9) . ?
C18 C19 1.400(9) . ?
C19 C20 1.361(10) . ?
C20 C21 1.387(11) . ?
C21 C22 1.383(10) . ?
C22 C24 1.481(10) . ?
C25 C26 1.380(10) . ?
C25 C35 1.532(10) . ?
C26 C27 1.361(11) . ?
C27 C28 1.358(11) . ?
C28 C29 1.400(10) . ?
C29 C30 1.489(10) . ?
C30 C31 1.384(11) . ?
C31 C32 1.352(13) . ?
C32 C33 1.387(13) . ?
C33 C34 1.352(11) . ?
C34 C36 1.519(10) . ?
C37 C38 1.383(10) . ?
C37 C47 1.519(10) . ?
C38 C39 1.378(11) . ?
C39 C40 1.391(11) . ?
C40 C41 1.406(9) . ?
C41 C42 1.483(10) . ?
C42 C43 1.382(10) . ?
C43 C44 1.372(11) . ?
C44 C45 1.382(11) . ?
C45 C46 1.388(10) . ?
C46 C48 1.514(9) . ?
C49 C50 1.559(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
O1 Eu1 O5 89.3(2) . . ?
O1 Eu1 O7 90.7(2) . . ?
O5 Eu1 O7 167.14(17) . . ?
O1 Eu1 O3 167.32(18) . . ?
O5 Eu1 O3 87.57(19) . . ?
O7 Eu1 O3 95.03(19) . . ?
O1 Eu1 N3 81.53(18) . . ?
O5 Eu1 N3 65.53(17) . . ?
O7 Eu1 N3 127.16(17) . . ?
O3 Eu1 N3 86.00(17) . . ?
O1 Eu1 N1 65.20(18) . . ?
O5 Eu1 N1 88.80(18) . . ?
O7 Eu1 N1 79.57(18) . . ?
O3 Eu1 N1 126.98(18) . . ?
N3 Eu1 N1 138.38(18) . . ?
O1 Eu1 N4 80.88(19) . . ?
O5 Eu1 N4 127.45(17) . . ?
O7 Eu1 N4 65.17(17) . . ?
O3 Eu1 N4 91.29(18) . . ?
N3 Eu1 N4 61.99(17) . . ?
N1 Eu1 N4 130.38(17) . . ?
O1 Eu1 N2 126.93(18) . . ?
O5 Eu1 N2 85.86(17) . . ?
O7 Eu1 N2 83.84(17) . . ?
O3 Eu1 N2 65.09(17) . . ?
N3 Eu1 N2 140.43(17) . . ?
N1 Eu1 N2 61.89(18) . . ?
N4 Eu1 N2 139.57(18) . . ?
O1 Eu1 C24 83.7(2) . . ?
O5 Eu1 C24 171.66(19) . . ?
O7 Eu1 C24 18.74(18) . . ?
O3 Eu1 C24 98.28(19) . . ?
N3 Eu1 C24 108.77(18) . . ?
N1 Eu1 C24 92.36(18) . . ?
N4 Eu1 C24 46.92(18) . . ?
N2 Eu1 C24 101.96(18) . . ?
O1 Eu1 C23 87.51(19) . . ?
O5 Eu1 C23 18.14(19) . . ?
O7 Eu1 C23 174.52(18) . . ?
O3 Eu1 C23 85.70(18) . . ?
N3 Eu1 C23 47.42(18) . . ?
N1 Eu1 C23 104.34(18) . . ?
N4 Eu1 C23 109.40(18) . . ?
N2 Eu1 C23 101.36(18) . . ?
C24 Eu1 C23 155.78(19) . . ?
O11 Eu2 O13 85.9(2) . . ?
O11 Eu2 O9 166.15(17) . . ?
O13 Eu2 O9 92.24(19) . . ?
O11 Eu2 O15 90.14(19) . . ?
O13 Eu2 O15 166.49(18) . . ?
O9 Eu2 O15 94.64(19) . . ?
O11 Eu2 N5 128.14(18) . . ?
O13 Eu2 N5 89.94(18) . . ?
O9 Eu2 N5 65.51(17) . . ?
O15 Eu2 N5 82.39(18) . . ?
O11 Eu2 N7 86.72(18) . . ?
O13 Eu2 N7 65.76(18) . . ?
O9 Eu2 N7 80.01(17) . . ?
O15 Eu2 N7 126.94(18) . . ?
N5 Eu2 N7 137.08(18) . . ?
O11 Eu2 N6 65.24(18) . . ?
O13 Eu2 N6 86.09(19) . . ?
O9 Eu2 N6 128.37(17) . . ?
O15 Eu2 N6 80.53(18) . . ?
N5 Eu2 N6 62.90(19) . . ?
N7 Eu2 N6 141.95(18) . . ?
O11 Eu2 N8 90.35(17) . . ?
O13 Eu2 N8 128.64(18) . . ?
O9 Eu2 N8 80.11(16) . . ?
O15 Eu2 N8 64.18(17) . . ?
N5 Eu2 N8 129.59(18) . . ?
N7 Eu2 N8 62.89(19) . . ?
N6 Eu2 N8 137.24(18) . . ?
O11 Eu2 C35 173.69(18) . . ?
O13 Eu2 C35 89.84(19) . . ?
O9 Eu2 C35 18.52(18) . . ?
O15 Eu2 C35 93.00(18) . . ?
N5 Eu2 C35 47.11(19) . . ?
N7 Eu2 C35 95.74(18) . . ?
N6 Eu2 C35 109.89(19) . . ?
N8 Eu2 C35 95.94(17) . . ?
O11 Eu2 C36 17.94(18) . . ?
O13 Eu2 C36 85.9(2) . . ?
O9 Eu2 C36 175.37(18) . . ?
O15 Eu2 C36 86.4(2) . . ?
N5 Eu2 C36 110.21(19) . . ?
N7 Eu2 C36 103.00(18) . . ?
N6 Eu2 C36 47.31(19) . . ?
N8 Eu2 C36 104.36(18) . . ?
C35 Eu2 C36 157.00(19) . . ?
O8 K1 O6 164.7(2) . 14 ?
O8 K1 O4 98.6(2) . 7_544 ?
O6 K1 O4 92.45(19) 14 7_544 ?
O8 K1 O10 95.0(2) . . ?
O6 K1 O10 97.41(19) 14 . ?
O4 K1 O10 79.3(2) 7_544 . ?
O8 K1 O16 81.1(2) . 8_454 ?
O6 K1 O16 84.93(19) 14 8_454 ?
O4 K1 O16 112.95(19) 7_544 8_454 ?
O10 K1 O16 167.5(2) . 8_454 ?
O8 K1 O17 82.5(2) . . ?
O6 K1 O17 89.5(2) 14 . ?
O4 K1 O17 165.16(19) 7_544 . ?
O10 K1 O17 85.9(2) . . ?
O16 K1 O17 81.87(19) 8_454 . ?
O8 K1 C48 77.5(2) . 8_454 ?
O6 K1 C48 87.43(17) 14 8_454 ?
O4 K1 C48 127.77(19) 7_544 8_454 ?
O10 K1 C48 152.4(2) . 8_454 ?
O16 K1 C48 15.05(18) 8_454 8_454 ?
O17 K1 C48 67.01(18) . 8_454 ?
O8 K1 C12 100.7(2) . 7_544 ?
O6 K1 C12 92.11(18) 14 7_544 ?
O4 K1 C12 10.46(17) 7_544 7_544 ?
O10 K1 C12 68.97(19) . 7_544 ?
O16 K1 C12 123.35(18) 8_454 7_544 ?
O17 K1 C12 154.77(18) . 7_544 ?
C48 K1 C12 138.21(17) 8_454 7_544 ?
O8 K1 C49 99.5(3) . . ?
O6 K1 C49 74.1(3) 14 . ?
O4 K1 C49 153.3(2) 7_544 . ?
O10 K1 C49 79.7(2) . . ?
O16 K1 C49 89.2(2) 8_454 . ?
O17 K1 C49 17.6(2) . . ?
C48 K1 C49 75.5(2) 8_454 . ?
C12 K1 C49 143.9(2) 7_544 . ?
O8 K1 C23 166.6(2) . 14 ?
O6 K1 C23 3.97(18) 14 14 ?
O4 K1 C23 93.09(18) 7_544 14 ?
O10 K1 C23 93.68(19) . 14 ?
O16 K1 C23 88.29(18) 8_454 14 ?
O17 K1 C23 87.88(19) . 14 ?
C48 K1 C23 90.13(17) 8_454 14 ?
C12 K1 C23 92.04(17) 7_544 14 ?
C49 K1 C23 72.0(3) . 14 ?
O8 K1 C24 3.22(19) . . ?
O6 K1 C24 165.86(19) 14 . ?
O4 K1 C24 99.59(19) 7_544 . ?
O10 K1 C24 92.14(18) . . ?
O16 K1 C24 83.55(18) 8_454 . ?
O17 K1 C24 80.77(19) . . ?
C48 K1 C24 79.35(17) 8_454 . ?
C12 K1 C24 101.07(18) 7_544 . ?
C49 K1 C24 97.5(3) . . ?
C23 K1 C24 166.84(18) 14 . ?
O8 K1 C35 88.53(19) . . ?
O6 K1 C35 103.26(19) 14 . ?
O4 K1 C35 83.38(19) 7_544 . ?
O10 K1 C35 7.18(18) . . ?
O16 K1 C35 161.69(18) 8_454 . ?
O17 K1 C35 81.86(18) . . ?
C48 K1 C35 147.09(18) 8_454 . ?
C12 K1 C35 73.27(17) 7_544 . ?
C49 K1 C35 77.7(2) . . ?
C23 K1 C35 99.43(18) 14 . ?
C24 K1 C35 85.61(17) . . ?
C11 O1 Eu1 126.8(5) . . ?
C12 O3 Eu1 127.2(4) . . ?
C12 O4 K1 149.6(5) . 8_454 ?
C23 O5 Eu1 126.3(5) . . ?
C23 O6 K1 168.6(5) . 14_545 ?
C24 O7 Eu1 124.1(5) . . ?
C24 O8 K1 170.9(5) . . ?
C35 O9 Eu2 124.5(5) . . ?
C35 O10 K1 159.1(5) . . ?
C36 O11 Eu2 128.0(5) . . ?
C47 O13 Eu2 126.2(5) . . ?
C48 O15 Eu2 126.8(4) . . ?
C48 O16 K1 135.4(5) . 7_544 ?
C49 O17 K1 129.7(6) . . ?
C5 N1 C1 118.8(6) . . ?
C5 N1 Eu1 123.4(4) . . ?
C1 N1 Eu1 117.5(4) . . ?
C6 N2 C10 118.0(6) . . ?
C6 N2 Eu1 125.2(4) . . ?
C10 N2 Eu1 116.9(4) . . ?
C17 N3 C13 119.5(6) . . ?
C17 N3 Eu1 123.9(4) . . ?
C13 N3 Eu1 116.5(4) . . ?
C18 N4 C22 120.0(5) . . ?
C18 N4 Eu1 123.6(4) . . ?
C22 N4 Eu1 116.4(4) . . ?
C25 N5 C29 118.6(6) . . ?
C25 N5 Eu2 117.8(4) . . ?
C29 N5 Eu2 122.8(4) . . ?
C30 N6 C34 119.5(6) . . ?
C30 N6 Eu2 123.2(5) . . ?
C34 N6 Eu2 117.2(4) . . ?
C41 N7 C37 119.6(6) . . ?
C41 N7 Eu2 123.6(4) . . ?
C37 N7 Eu2 116.7(4) . . ?
C46 N8 C42 118.6(6) . . ?
C46 N8 Eu2 118.9(4) . . ?
C42 N8 Eu2 122.4(4) . . ?
N1 C1 C2 123.1(7) . . ?
N1 C1 C11 114.3(6) . . ?
C2 C1 C11 122.6(7) . . ?
C3 C2 C1 118.9(7) . . ?
C2 C3 C4 120.2(7) . . ?
C3 C4 C5 119.5(7) . . ?
N1 C5 C4 119.4(7) . . ?
N1 C5 C6 116.6(6) . . ?
C4 C5 C6 124.0(6) . . ?
N2 C6 C7 122.5(7) . . ?
N2 C6 C5 112.7(6) . . ?
C7 C6 C5 124.8(7) . . ?
C6 C7 C8 119.4(8) . . ?
C7 C8 C9 119.9(7) . . ?
C10 C9 C8 118.5(8) . . ?
C9 C10 N2 121.7(7) . . ?
C9 C10 C12 122.8(7) . . ?
N2 C10 C12 115.5(6) . . ?
O2 C11 O1 124.4(8) . . ?
O2 C11 C1 120.2(8) . . ?
O1 C11 C1 115.3(6) . . ?
O4 C12 O3 127.0(7) . . ?
O4 C12 C10 117.8(6) . . ?
O3 C12 C10 115.3(6) . . ?
O4 C12 K1 19.9(3) . 8_454 ?
O3 C12 K1 127.8(5) . 8_454 ?
C10 C12 K1 112.9(4) . 8_454 ?
N3 C13 C14 122.2(7) . . ?
N3 C13 C23 115.8(6) . . ?
C14 C13 C23 122.0(6) . . ?
C13 C14 C15 117.8(7) . . ?
C16 C15 C14 120.4(7) . . ?
C15 C16 C17 118.0(7) . . ?
N3 C17 C16 121.8(7) . . ?
N3 C17 C18 115.6(6) . . ?
C16 C17 C18 122.6(6) . . ?
N4 C18 C19 120.7(6) . . ?
N4 C18 C17 114.7(5) . . ?
C19 C18 C17 124.6(6) . . ?
C20 C19 C18 118.3(7) . . ?
C19 C20 C21 122.1(7) . . ?
C22 C21 C20 116.9(7) . . ?
N4 C22 C21 122.0(7) . . ?
N4 C22 C24 113.8(6) . . ?
C21 C22 C24 124.0(6) . . ?
O6 C23 O5 126.0(7) . . ?
O6 C23 C13 118.2(6) . . ?
O5 C23 C13 115.7(6) . . ?
O6 C23 Eu1 161.5(6) . . ?
O5 C23 Eu1 35.6(3) . . ?
C13 C23 Eu1 80.3(4) . . ?
O6 C23 K1 7.4(3) . 14_545 ?
O5 C23 K1 133.5(5) . 14_545 ?
C13 C23 K1 110.8(4) . 14_545 ?
Eu1 C23 K1 168.8(3) . 14_545 ?
O8 C24 O7 123.5(7) . . ?
O8 C24 C22 118.8(6) . . ?
O7 C24 C22 117.6(6) . . ?
O8 C24 Eu1 154.4(6) . . ?
O7 C24 Eu1 37.1(3) . . ?
C22 C24 Eu1 82.4(4) . . ?
O8 C24 K1 5.9(3) . . ?
O7 C24 K1 129.4(5) . . ?
C22 C24 K1 113.0(4) . . ?
Eu1 C24 K1 158.4(3) . . ?
N5 C25 C26 123.3(7) . . ?
N5 C25 C35 113.3(6) . . ?
C26 C25 C35 123.5(6) . . ?
C27 C26 C25 117.7(7) . . ?
C28 C27 C26 120.6(7) . . ?
C27 C28 C29 119.6(7) . . ?
N5 C29 C28 120.1(6) . . ?
N5 C29 C30 114.4(6) . . ?
C28 C29 C30 125.5(6) . . ?
N6 C30 C31 121.0(7) . . ?
N6 C30 C29 115.6(6) . . ?
C31 C30 C29 123.4(7) . . ?
C32 C31 C30 118.9(8) . . ?
C31 C32 C33 120.6(9) . . ?
C34 C33 C32 117.7(8) . . ?
N6 C34 C33 122.3(7) . . ?
N6 C34 C36 115.1(6) . . ?
C33 C34 C36 122.5(7) . . ?
O10 C35 O9 125.7(7) . . ?
O10 C35 C25 117.8(7) . . ?
O9 C35 C25 116.5(6) . . ?
O10 C35 Eu2 159.7(6) . . ?
O9 C35 Eu2 37.0(3) . . ?
C25 C35 Eu2 80.6(4) . . ?
O10 C35 K1 13.7(3) . . ?
O9 C35 K1 132.3(5) . . ?
C25 C35 K1 109.8(4) . . ?
Eu2 C35 K1 157.1(3) . . ?
O12 C36 O11 125.5(7) . . ?
O12 C36 C34 120.4(7) . . ?
O11 C36 C34 114.1(6) . . ?
O12 C36 Eu2 159.3(6) . . ?
O11 C36 Eu2 34.0(3) . . ?
C34 C36 Eu2 80.2(4) . . ?
N7 C37 C38 122.5(7) . . ?
N7 C37 C47 115.8(6) . . ?
C38 C37 C47 121.6(7) . . ?
C39 C38 C37 118.5(8) . . ?
C38 C39 C40 119.3(7) . . ?
C39 C40 C41 119.4(7) . . ?
N7 C41 C40 120.6(7) . . ?
N7 C41 C42 116.0(6) . . ?
C40 C41 C42 123.3(6) . . ?
N8 C42 C43 119.8(7) . . ?
N8 C42 C41 114.8(6) . . ?
C43 C42 C41 125.3(6) . . ?
C44 C43 C42 121.1(7) . . ?
C43 C44 C45 119.6(7) . . ?
C44 C45 C46 117.3(7) . . ?
N8 C46 C45 123.5(7) . . ?
N8 C46 C48 114.7(6) . . ?
C45 C46 C48 121.8(7) . . ?
O14 C47 O13 127.2(8) . . ?
O14 C47 C37 118.3(7) . . ?
O13 C47 C37 114.5(6) . . ?
O16 C48 O15 126.4(6) . . ?
O16 C48 C46 118.2(6) . . ?
O15 C48 C46 115.3(6) . . ?
O16 C48 K1 29.6(3) . 7_544 ?
O15 C48 K1 96.9(4) . 7_544 ?
C46 C48 K1 147.8(5) . 7_544 ?
O17 C49 C50 110.7(10) . . ?
O17 C49 K1 32.7(4) . . ?
C50 C49 K1 112.3(7) . . ?

_refine_diff_density_max         1.748
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_S_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1969999'
loop_
_audit_author_name
_audit_author_address
'Ruiqing Fan'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-02-17 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            'C50 H37 K N8 O20 Tb2'
_chemical_formula_weight         1426.81

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'
K K 0.2009 0.2494 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.3404(6)
_cell_length_b                   26.3404(6)
_cell_length_c                   29.2169(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20271.2(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    12596
_cell_measurement_theta_min      2.983
_cell_measurement_theta_max      28.286

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             11232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    2.941
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54723
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12596
_reflns_number_gt                10936
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_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)+(0.0673P)²+412.1967P] 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         12596
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.35919(2) 0.91838(2) 0.02092(2) 0.01946(9) Uani 1 1 d . . . . .
Tb2 Tb 0.09034(2) 0.63047(2) 0.05469(2) 0.02254(9) Uani 1 1 d . . . . .
K1 K 0.33623(4) 0.66520(4) 0.00942(3) 0.0099(2) Uani 1 1 d . . . . .
O1 O 0.37040(19) 0.83046(17) 0.0114(2) 0.0340(12) Uani 1 1 d . . . . .
O2 O 0.3411(2) 0.75124(18) 0.01218(18) 0.0300(11) Uani 1 1 d . . . . .
O3 O 0.36986(18) 1.00646(18) 0.02575(19) 0.0306(11) Uani 1 1 d . . . . .
O4 O 0.3398(2) 0.58340(18) -0.0124(2) 0.0358(12) Uani 1 1 d . . . . .
O5 O 0.33591(18) 0.9236(2) -0.05540(17) 0.0311(11) Uani 1 1 d . . . . .
O6 O 0.3508(3) 0.9454(4) -0.1273(2) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.36217(18) 0.90433(19) 0.10104(17) 0.0268(10) Uani 1 1 d . . . . .
O8 O 0.3598(2) 0.6537(2) 0.08370(17) 0.0325(11) Uani 1 1 d . . . . .
O9 O 0.17236(18) 0.66672(18) 0.05366(19) 0.0307(11) Uani 1 1 d . . . . .
O10 O 0.25620(19) 0.6583(2) 0.0457(2) 0.0348(12) Uani 1 1 d . . . . .
O11 O 0.00360(18) 0.61590(18) 0.05002(19) 0.0298(11) Uani 1 1 d . . . . .
O12 O -0.0656(2) 0.5670(2) 0.0562(3) 0.0498(17) Uani 1 1 d . . . . .
O13 O 0.0911(2) 0.61670(19) -0.02442(19) 0.0339(12) Uani 1 1 d . . . . .
O14 O 0.0729(4) 0.6428(3) -0.0957(2) 0.069(2) Uani 1 1 d . . . . .
O15 O 0.0871(2) 0.62127(18) 0.13561(18) 0.0312(11) Uani 1 1 d . . . . .
O16 O 0.4024(2) 0.6713(2) -0.04345(18) 0.0349(12) Uani 1 1 d . . . . .
O17 O 0.2863(2) 0.6725(2) -0.05969(18) 0.0330(11) Uani 1 1 d . . . . .
H17 H 0.287975 0.643943 -0.079503 0.050 Uiso 1 1 calc R U . . .
N1 N 0.2776(2) 0.8689(2) 0.02374(19) 0.0215(11) Uani 1 1 d . . . . .
N2 N 0.2775(2) 0.9678(2) 0.02994(19) 0.0204(10) Uani 1 1 d . . . . .
N3 N 0.44745(19) 0.91778(19) 0.05467(18) 0.0193(10) Uani 1 1 d . . . . .
N4 N 0.4329(2) 0.9316(2) -0.03310(19) 0.0214(10) Uani 1 1 d . . . . .
N5 N 0.1610(2) 0.5669(2) 0.0637(2) 0.0226(11) Uani 1 1 d . . . . .
N6 N 0.0653(2) 0.5385(2) 0.0604(2) 0.0260(12) Uani 1 1 d . . . . .
N7 N 0.0734(2) 0.7090(2) 0.0087(2) 0.0228(11) Uani 1 1 d . . . . .
N8 N 0.07335(19) 0.7116(2) 0.0987(2) 0.0223(11) Uani 1 1 d . . . . .
C1 C 0.2818(2) 0.8185(2) 0.0192(2) 0.0222(12) Uani 1 1 d . . . . .
C2 C 0.2392(3) 0.7864(3) 0.0189(3) 0.0300(15) Uani 1 1 d . . . . .
H2A H 0.242785 0.750558 0.017476 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1920(3) 0.8091(3) 0.0209(3) 0.0365(17) Uani 1 1 d . . . . .
H3B H 0.162378 0.788627 0.019524 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1874(3) 0.8608(3) 0.0249(3) 0.0303(15) Uani 1 1 d . . . . .
H4A H 0.154828 0.876230 0.026256 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2313(2) 0.8903(2) 0.0269(2) 0.0222(12) Uani 1 1 d . . . . .
C6 C 0.2314(2) 0.9463(2) 0.0329(2) 0.0228(12) Uani 1 1 d . . . . .
C7 C 0.1880(3) 0.9747(3) 0.0406(3) 0.0302(15) Uani 1 1 d . . . . .
H7B H 0.155767 0.958759 0.043277 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1927(3) 1.0273(3) 0.0444(3) 0.0323(16) Uani 1 1 d . . . . .
H8A H 0.163618 1.047563 0.050469 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2399(3) 1.0498(3) 0.0394(3) 0.0293(14) Uani 1 1 d . . . . .
H9A H 0.243688 1.085660 0.040907 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2811(2) 1.0187(2) 0.0321(2) 0.0222(12) Uani 1 1 d . . . . .
C11 C 0.3351(3) 0.7986(2) 0.0139(2) 0.0243(13) Uani 1 1 d . . . . .
C12 C 0.3342(3) 0.5379(2) -0.0229(2) 0.0236(13) Uani 1 1 d . . . . .
C13 C 0.4523(3) 0.9094(3) 0.0998(2) 0.0255(13) Uani 1 1 d . . . . .
C14 C 0.4983(3) 0.9084(3) 0.1219(3) 0.0343(16) Uani 1 1 d . . . . .
H14A H 0.500247 0.901872 0.153812 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5418(3) 0.9169(3) 0.0966(3) 0.0371(17) Uani 1 1 d . . . . .
H15B H 0.574019 0.916766 0.111127 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5383(3) 0.9257(3) 0.0501(3) 0.0317(15) Uani 1 1 d . . . . .
H16A H 0.567909 0.931387 0.032161 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4901(2) 0.9259(2) 0.0301(2) 0.0224(12) Uani 1 1 d . . . . .
C18 C 0.4814(2) 0.9344(2) -0.0196(2) 0.0215(12) Uani 1 1 d . . . . .
C19 C 0.5206(3) 0.9455(3) -0.0508(3) 0.0292(15) Uani 1 1 d . . . . .
H19A H 0.554931 0.946994 -0.041036 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5080(3) 0.9539(3) -0.0957(3) 0.0331(16) Uani 1 1 d . . . . .
H20A H 0.533846 0.961002 -0.117473 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4578(3) 0.9522(3) -0.1092(3) 0.0352(16) Uani 1 1 d . . . . .
H21A H 0.448464 0.958898 -0.139967 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4213(3) 0.9403(3) -0.0766(2) 0.0274(14) Uani 1 1 d . . . . .
C23 C 0.3651(3) 0.9364(3) -0.0886(2) 0.0342(16) Uani 1 1 d . . . . .
C24 C 0.3493(2) 0.6516(3) 0.1255(2) 0.0243(13) Uani 1 1 d . . . . .
C25 C 0.2088(2) 0.5855(2) 0.0668(2) 0.0220(12) Uani 1 1 d . . . . .
C26 C 0.2492(3) 0.5558(3) 0.0798(3) 0.0297(15) Uani 1 1 d . . . . .
H26A H 0.282255 0.569870 0.082763 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2405(3) 0.5049(3) 0.0885(3) 0.0300(15) Uani 1 1 d . . . . .
H27A H 0.267763 0.483517 0.097609 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1920(3) 0.4851(3) 0.0840(3) 0.0317(15) Uani 1 1 d . . . . .
H28A H 0.185731 0.450119 0.089343 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1526(3) 0.5175(2) 0.0715(2) 0.0248(13) Uani 1 1 d . . . . .
C30 C 0.0988(3) 0.5008(3) 0.0658(3) 0.0286(14) Uani 1 1 d . . . . .
C31 C 0.0838(3) 0.4499(3) 0.0662(3) 0.041(2) Uani 1 1 d . . . . .
H31A H 0.108076 0.423403 0.069390 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0324(3) 0.4391(3) 0.0617(4) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.021202 0.404776 0.061377 0.057 Uiso 1 1 calc R U . . .
C33 C -0.0025(3) 0.4779(3) 0.0576(3) 0.0412(19) Uani 1 1 d . . . . .
H33A H -0.037843 0.471062 0.055273 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0156(3) 0.5270(3) 0.0570(3) 0.0319(16) Uani 1 1 d . . . . .
C35 C 0.2133(2) 0.6412(3) 0.0541(2) 0.0252(13) Uani 1 1 d . . . . .
C36 C -0.0197(3) 0.5733(3) 0.0544(3) 0.0314(15) Uani 1 1 d . . . . .
C37 C 0.0740(3) 0.7043(3) -0.0370(3) 0.0289(14) Uani 1 1 d . . . . .
C38 C 0.0701(3) 0.7453(3) -0.0663(3) 0.0334(16) Uani 1 1 d . . . . .
H38A H 0.071741 0.740807 -0.098527 0.040 Uiso 1 1 calc R U . . .
C39 C 0.0638(3) 0.7933(3) -0.0472(3) 0.0321(15) Uani 1 1 d . . . . .
H39A H 0.060585 0.822180 -0.066504 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0622(3) 0.7989(3) -0.0001(3) 0.0288(14) Uani 1 1 d . . . . .
H40A H 0.057894 0.831384 0.013338 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0672(2) 0.7555(2) 0.0271(2) 0.0228(13) Uani 1 1 d . . . . .
C42 C 0.0678(2) 0.7571(2) 0.0783(2) 0.0228(13) Uani 1 1 d . . . . .
C43 C 0.0640(3) 0.8017(3) 0.1035(3) 0.0313(15) Uani 1 1 d . . . . .
H43A H 0.061586 0.833626 0.088526 0.038 Uiso 1 1 calc R U . . .
C44 C 0.0637(3) 0.7989(3) 0.1507(3) 0.0329(15) Uani 1 1 d . . . . .
H44A H 0.060408 0.828972 0.168434 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0682(3) 0.7527(3) 0.1721(3) 0.0313(15) Uani 1 1 d . . . . .
H45A H 0.067727 0.750034 0.204541 0.038 Uiso 1 1 calc R U . . .
C46 C 0.0736(2) 0.7097(2) 0.1445(2) 0.0236(13) Uani 1 1 d . . . . .
C47 C 0.0797(3) 0.6504(3) -0.0547(3) 0.0370(17) Uani 1 1 d . . . . .
C48 C 0.4069(3) 0.6702(3) -0.0857(3) 0.0279(14) Uani 1 1 d . . . . .
C49 C 0.2551(5) 0.7122(5) -0.0752(4) 0.066(3) Uani 1 1 d . . . . .
H49A H 0.260254 0.716317 -0.108594 0.079 Uiso 1 1 calc R U . . .
H49B H 0.266077 0.744126 -0.060282 0.079 Uiso 1 1 calc R U . . .
C50 C 0.1976(4) 0.7044(5) -0.0659(4) 0.064(3) Uani 1 1 d . . . . .
H50A H 0.178616 0.733601 -0.077736 0.096 Uiso 1 1 calc R U . . .
H50B H 0.186072 0.673435 -0.081316 0.096 Uiso 1 1 calc R U . . .
H50C H 0.191905 0.701291 -0.032923 0.096 Uiso 1 1 calc R U . . .
OW1 O 0.1102(4) 0.5772(4) -0.1578(4) 0.107(4) Uani 1 1 d . . . . .
HW1A H 0.103683 0.545940 -0.153310 0.161 Uiso 1 1 d R U . . .
HW1B H 0.083773 0.594720 -0.152340 0.161 Uiso 1 1 d R U . . .
HW1C H 0.119153 0.581510 -0.185470 0.161 Uiso 1 1 d R U . . .
OW2 O 0.2757(3) 0.8462(4) -0.1022(3) 0.094(3) Uani 1 1 d . . . . .
HW2A H 0.293817 0.871539 -0.094668 0.141 Uiso 1 1 d R U . . .
HW2B H 0.279967 0.839799 -0.130468 0.141 Uiso 1 1 d R U . . .
OW3 O 0.4725(10) 0.7677(11) 0.0503(10) 0.305(15) Uiso 1 1 d . . . . .
HW3B H 0.481649 0.787345 0.028713 0.457 Uiso 1 1 d R U . . .
HW3C H 0.463439 0.785275 0.073253 0.457 Uiso 1 1 d 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 O5 2.317(5) . ?
Tb1 O3 2.341(5) . ?
Tb1 O1 2.351(5) . ?
Tb1 O7 2.371(5) . ?
Tb1 N1 2.516(5) . ?
Tb1 N3 2.525(5) . ?
Tb1 N2 2.530(5) . ?
Tb1 N4 2.525(5) . ?
Tb2 O11 2.321(5) . ?
Tb2 O13 2.340(6) . ?
Tb2 O9 2.362(5) . ?
Tb2 O15 2.378(5) . ?
Tb2 N7 2.508(5) . ?
Tb2 N5 2.517(5) . ?
Tb2 N6 2.517(6) . ?
Tb2 N8 2.533(5) . ?
K1 O4 2.249(5) . ?
K1 O2 2.271(5) . ?
K1 O8 2.277(5) . ?
K1 O16 2.334(5) . ?
K1 O10 2.366(5) . ?
K1 O17 2.418(5) . ?
K1 C48 3.348(7) . ?
K1 C24 3.426(7) . ?
K1 C12 3.484(6) . ?
K1 C49 3.495(12) . ?
K1 C11 3.516(6) . ?
O1 C11 1.255(8) . ?
O2 C11 1.258(8) . ?
O3 C12 1.256(8) 14 ?
O4 C12 1.246(8) . ?
O5 C23 1.282(9) . ?
O6 C23 1.216(9) . ?
O7 C24 1.249(8) 15_565 ?
O8 C24 1.252(8) . ?
O9 C35 1.270(8) . ?
O10 C35 1.241(8) . ?
O11 C36 1.284(9) . ?
O12 C36 1.222(9) . ?
O13 C47 1.289(9) . ?
O14 C47 1.229(10) . ?
O15 C48 1.274(9) 3 ?
O16 C48 1.240(9) . ?
O17 C49 1.405(12) . ?
N1 C1 1.338(8) . ?
N1 C5 1.345(8) . ?
N2 C10 1.346(8) . ?
N2 C6 1.342(8) . ?
N3 C13 1.342(9) . ?
N3 C17 1.350(8) . ?
N4 C22 1.326(9) . ?
N4 C18 1.339(8) . ?
N5 C29 1.340(8) . ?
N5 C25 1.354(8) . ?
N6 C30 1.336(9) . ?
N6 C34 1.349(9) . ?
N7 C41 1.348(8) . ?
N7 C37 1.340(9) . ?
N8 C46 1.338(9) . ?
N8 C42 1.347(8) . ?
C1 C2 1.405(9) . ?
C1 C11 1.508(9) . ?
C2 C3 1.380(11) . ?
C3 C4 1.372(11) . ?
C4 C5 1.395(9) . ?
C5 C6 1.486(9) . ?
C6 C7 1.385(10) . ?
C7 C8 1.395(10) . ?
C8 C9 1.386(10) . ?
C9 C10 1.375(9) . ?
C10 C12 1.511(9) 14 ?
C13 C14 1.375(10) . ?
C13 C24 1.535(9) 15_565 ?
C14 C15 1.381(11) . ?
C15 C16 1.381(11) . ?
C16 C17 1.399(9) . ?
C17 C18 1.486(9) . ?
C18 C19 1.409(9) . ?
C19 C20 1.369(11) . ?
C20 C21 1.381(11) . ?
C21 C22 1.390(10) . ?
C22 C23 1.524(10) . ?
C25 C26 1.374(9) . ?
C25 C35 1.519(9) . ?
C26 C27 1.384(10) . ?
C27 C28 1.386(10) . ?
C28 C29 1.392(9) . ?
C29 C30 1.491(9) . ?
C30 C31 1.400(9) . ?
C31 C32 1.391(12) . ?
C32 C33 1.381(12) . ?
C33 C34 1.377(10) . ?
C34 C36 1.536(10) . ?
C37 C38 1.381(10) . ?
C37 C47 1.517(10) . ?
C38 C39 1.392(11) . ?
C39 C40 1.384(11) . ?
C40 C41 1.398(9) . ?
C41 C42 1.496(10) . ?
C42 C43 1.391(10) . ?
C43 C44 1.381(11) . ?
C44 C45 1.373(10) . ?
C45 C46 1.398(10) . ?
C46 C48 1.515(9) 3 ?
C49 C50 1.552(15) . ?
OW3 OW3 1.72(5) 6_564 ?

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 Tb1 O3 91.8(2) . . ?
O5 Tb1 O1 88.7(2) . . ?
O3 Tb1 O1 165.50(18) . . ?
O5 Tb1 O7 165.50(17) . . ?
O3 Tb1 O7 95.24(18) . . ?
O1 Tb1 O7 87.64(19) . . ?
O5 Tb1 N1 80.54(18) . . ?
O3 Tb1 N1 127.87(17) . . ?
O1 Tb1 N1 66.49(18) . . ?
O7 Tb1 N1 85.13(17) . . ?
O5 Tb1 N3 128.31(17) . . ?
O3 Tb1 N3 82.66(17) . . ?
O1 Tb1 N3 85.67(17) . . ?
O7 Tb1 N3 65.36(17) . . ?
N1 Tb1 N3 140.44(17) . . ?
O5 Tb1 N2 81.06(18) . . ?
O3 Tb1 N2 65.53(17) . . ?
O1 Tb1 N2 128.77(17) . . ?
O7 Tb1 N2 90.33(17) . . ?
N1 Tb1 N2 62.34(17) . . ?
N3 Tb1 N2 138.24(17) . . ?
O5 Tb1 N4 66.03(18) . . ?
O3 Tb1 N4 78.96(18) . . ?
O1 Tb1 N4 88.03(18) . . ?
O7 Tb1 N4 127.81(17) . . ?
N1 Tb1 N4 138.48(18) . . ?
N3 Tb1 N4 62.46(17) . . ?
N2 Tb1 N4 130.38(17) . . ?
O11 Tb2 O13 85.67(19) . . ?
O11 Tb2 O9 165.13(17) . . ?
O13 Tb2 O9 92.4(2) . . ?
O11 Tb2 O15 90.38(19) . . ?
O13 Tb2 O15 165.14(17) . . ?
O9 Tb2 O15 94.96(19) . . ?
O11 Tb2 N7 85.99(17) . . ?
O13 Tb2 N7 66.40(18) . . ?
O9 Tb2 N7 79.76(17) . . ?
O15 Tb2 N7 127.66(18) . . ?
O11 Tb2 N5 128.62(17) . . ?
O13 Tb2 N5 89.67(18) . . ?
O9 Tb2 N5 66.03(17) . . ?
O15 Tb2 N5 81.62(18) . . ?
N7 Tb2 N5 137.41(18) . . ?
O11 Tb2 N6 65.61(17) . . ?
O13 Tb2 N6 85.31(19) . . ?
O9 Tb2 N6 129.00(17) . . ?
O15 Tb2 N6 80.02(19) . . ?
N7 Tb2 N6 141.59(19) . . ?
N5 Tb2 N6 63.01(18) . . ?
O11 Tb2 N8 89.74(17) . . ?
O13 Tb2 N8 129.32(18) . . ?
O9 Tb2 N8 80.05(17) . . ?
O15 Tb2 N8 64.86(17) . . ?
N7 Tb2 N8 62.93(18) . . ?
N5 Tb2 N8 129.66(18) . . ?
N6 Tb2 N8 137.07(18) . . ?
O4 K1 O2 164.5(2) . . ?
O4 K1 O8 97.5(2) . . ?
O2 K1 O8 94.8(2) . . ?
O4 K1 O16 81.2(2) . . ?
O2 K1 O16 85.0(2) . . ?
O8 K1 O16 115.9(2) . . ?
O4 K1 O10 95.2(2) . . ?
O2 K1 O10 96.39(19) . . ?
O8 K1 O10 78.8(2) . . ?
O16 K1 O10 165.2(2) . . ?
O4 K1 O17 82.1(2) . . ?
O2 K1 O17 88.93(19) . . ?
O8 K1 O17 162.66(19) . . ?
O16 K1 O17 81.25(19) . . ?
O10 K1 O17 84.0(2) . . ?
O4 K1 C48 77.23(19) . . ?
O2 K1 C48 87.64(18) . . ?
O8 K1 C48 130.16(19) . . ?
O16 K1 C48 14.68(19) . . ?
O10 K1 C48 150.5(2) . . ?
O17 K1 C48 66.82(18) . . ?
O4 K1 C24 100.16(19) . . ?
O2 K1 C24 93.63(17) . . ?
O8 K1 C24 10.19(17) . . ?
O16 K1 C24 125.94(18) . . ?
O10 K1 C24 68.80(18) . . ?
O17 K1 C24 152.80(17) . . ?
C48 K1 C24 140.30(17) . . ?
O4 K1 C12 3.35(18) . . ?
O2 K1 C12 166.11(18) . . ?
O8 K1 C12 97.71(18) . . ?
O16 K1 C12 84.16(18) . . ?
O10 K1 C12 91.94(17) . . ?
O17 K1 C12 80.88(18) . . ?
C48 K1 C12 79.70(16) . . ?
C24 K1 C12 99.75(16) . . ?
O4 K1 C49 99.4(3) . . ?
O2 K1 C49 72.9(3) . . ?
O8 K1 C49 152.6(2) . . ?
O16 K1 C49 87.9(2) . . ?
O10 K1 C49 78.4(2) . . ?
O17 K1 C49 17.9(2) . . ?
C48 K1 C49 74.9(2) . . ?
C24 K1 C49 143.0(2) . . ?
C12 K1 C49 98.0(2) . . ?
O4 K1 C11 165.5(2) . . ?
O2 K1 C11 3.74(18) . . ?
O8 K1 C11 95.74(18) . . ?
O16 K1 C11 87.85(18) . . ?
O10 K1 C11 93.00(17) . . ?
O17 K1 C11 86.99(18) . . ?
C48 K1 C11 89.81(16) . . ?
C24 K1 C11 93.90(16) . . ?
C12 K1 C11 166.34(16) . . ?
C49 K1 C11 70.6(2) . . ?
C11 O1 Tb1 124.0(4) . . ?
C11 O2 K1 169.5(5) . . ?
C12 O3 Tb1 124.0(4) 14 . ?
C12 O4 K1 170.6(5) . . ?
C23 O5 Tb1 125.8(4) . . ?
C24 O7 Tb1 125.6(4) 15_565 . ?
C24 O8 K1 151.0(5) . . ?
C35 O9 Tb2 124.2(4) . . ?
C35 O10 K1 158.1(5) . . ?
C36 O11 Tb2 127.5(4) . . ?
C47 O13 Tb2 124.7(5) . . ?
C48 O15 Tb2 125.8(4) 3 . ?
C48 O16 K1 136.8(5) . . ?
C49 O17 K1 130.3(6) . . ?
C1 N1 C5 119.8(5) . . ?
C1 N1 Tb1 116.0(4) . . ?
C5 N1 Tb1 124.0(4) . . ?
C10 N2 C6 118.8(6) . . ?
C10 N2 Tb1 117.3(4) . . ?
C6 N2 Tb1 124.0(4) . . ?
C13 N3 C17 118.0(6) . . ?
C13 N3 Tb1 118.1(4) . . ?
C17 N3 Tb1 123.8(4) . . ?
C22 N4 C18 119.5(6) . . ?
C22 N4 Tb1 116.4(4) . . ?
C18 N4 Tb1 123.8(4) . . ?
C29 N5 C25 119.6(6) . . ?
C29 N5 Tb2 122.8(4) . . ?
C25 N5 Tb2 117.0(4) . . ?
C30 N6 C34 118.9(6) . . ?
C30 N6 Tb2 123.3(4) . . ?
C34 N6 Tb2 117.8(4) . . ?
C41 N7 C37 119.0(6) . . ?
C41 N7 Tb2 123.8(4) . . ?
C37 N7 Tb2 117.1(4) . . ?
C46 N8 C42 118.4(6) . . ?
C46 N8 Tb2 118.4(4) . . ?
C42 N8 Tb2 123.0(5) . . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 C11 115.7(5) . . ?
C2 C1 C11 122.2(6) . . ?
C3 C2 C1 117.2(6) . . ?
C2 C3 C4 120.9(7) . . ?
C5 C4 C3 118.8(7) . . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 124.0(6) . . ?
N2 C6 C7 121.9(6) . . ?
N2 C6 C5 114.4(6) . . ?
C7 C6 C5 123.7(6) . . ?
C6 C7 C8 118.4(6) . . ?
C9 C8 C7 119.8(6) . . ?
C10 C9 C8 117.9(7) . . ?
N2 C10 C9 123.0(6) . . ?
N2 C10 C12 112.9(5) . 14 ?
C9 C10 C12 124.0(6) . 14 ?
O1 C11 O2 124.6(7) . . ?
O1 C11 C1 117.5(5) . . ?
O2 C11 C1 117.9(6) . . ?
O1 C11 K1 131.3(5) . . ?
O2 C11 K1 6.8(3) . . ?
C1 C11 K1 111.1(4) . . ?
O3 C12 O4 124.2(6) 14_545 . ?
O3 C12 C10 117.5(6) 14_545 14_545 ?
O4 C12 C10 118.3(6) . 14_545 ?
O3 C12 K1 129.9(4) 14_545 . ?
O4 C12 K1 6.1(3) . . ?
C10 C12 K1 112.6(4) 14_545 . ?
N3 C13 C14 123.2(7) . . ?
N3 C13 C24 113.9(6) . 15_565 ?
C14 C13 C24 122.9(7) . 15_565 ?
C15 C14 C13 118.5(7) . . ?
C14 C15 C16 120.0(7) . . ?
C15 C16 C17 118.1(7) . . ?
N3 C17 C16 122.2(6) . . ?
N3 C17 C18 114.5(5) . . ?
C16 C17 C18 123.2(6) . . ?
N4 C18 C19 121.3(6) . . ?
N4 C18 C17 115.3(5) . . ?
C19 C18 C17 123.4(6) . . ?
C20 C19 C18 118.5(7) . . ?
C21 C20 C19 119.9(7) . . ?
C20 C21 C22 118.4(7) . . ?
N4 C22 C21 122.4(7) . . ?
N4 C22 C23 115.6(6) . . ?
C21 C22 C23 122.0(7) . . ?
O6 C23 O5 124.7(7) . . ?
O6 C23 C22 120.1(7) . . ?
O5 C23 C22 115.2(6) . . ?
O8 C24 O7 126.0(6) . 12_766 ?
O8 C24 C13 117.1(6) . 12_766 ?
O7 C24 C13 116.9(6) 12_766 12_766 ?
O8 C24 K1 18.8(3) . . ?
O7 C24 K1 128.5(4) 12_766 . ?
C13 C24 K1 111.1(4) 12_766 . ?
C26 C25 N5 122.2(6) . . ?
C26 C25 C35 123.9(6) . . ?
N5 C25 C35 113.9(5) . . ?
C25 C26 C27 118.3(6) . . ?
C28 C27 C26 119.9(6) . . ?
C27 C28 C29 118.9(7) . . ?
N5 C29 C28 121.1(6) . . ?
N5 C29 C30 115.1(6) . . ?
C28 C29 C30 123.8(6) . . ?
N6 C30 C31 121.7(7) . . ?
N6 C30 C29 114.9(6) . . ?
C31 C30 C29 123.4(6) . . ?
C30 C31 C32 118.1(7) . . ?
C33 C32 C31 120.4(7) . . ?
C32 C33 C34 117.7(7) . . ?
N6 C34 C33 123.1(7) . . ?
N6 C34 C36 114.3(6) . . ?
C33 C34 C36 122.5(7) . . ?
O10 C35 O9 125.4(6) . . ?
O10 C35 C25 118.0(6) . . ?
O9 C35 C25 116.6(6) . . ?
O12 C36 O11 126.6(7) . . ?
O12 C36 C34 119.2(7) . . ?
O11 C36 C34 114.3(6) . . ?
N7 C37 C38 122.9(7) . . ?
N7 C37 C47 115.3(6) . . ?
C38 C37 C47 121.8(7) . . ?
C37 C38 C39 118.1(7) . . ?
C40 C39 C38 119.8(7) . . ?
C39 C40 C41 118.5(7) . . ?
N7 C41 C40 121.6(6) . . ?
N7 C41 C42 115.1(6) . . ?
C40 C41 C42 123.2(6) . . ?
N8 C42 C43 121.7(7) . . ?
N8 C42 C41 114.8(6) . . ?
C43 C42 C41 123.5(6) . . ?
C44 C43 C42 119.0(7) . . ?
C45 C44 C43 120.1(7) . . ?
C44 C45 C46 117.6(7) . . ?
N8 C46 C45 123.2(6) . . ?
N8 C46 C48 114.6(6) . 3 ?
C45 C46 C48 122.2(7) . 3 ?
O14 C47 O13 126.2(7) . . ?
O14 C47 C37 118.1(7) . . ?
O13 C47 C37 115.7(7) . . ?
O16 C48 O15 126.0(7) . 4_454 ?
O16 C48 C46 117.8(6) . 4_454 ?
O15 C48 C46 116.2(6) 4_454 4_454 ?
O16 C48 K1 28.5(3) . . ?
O15 C48 K1 97.5(4) 4_454 . ?
C46 C48 K1 146.3(5) 4_454 . ?
O17 C49 C50 114.5(10) . . ?
O17 C49 K1 31.8(4) . . ?
C50 C49 K1 115.2(7) . . ?

_refine_diff_density_max         5.206
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.189

