# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_d8-4262_a
_database_code_depnum_ccdc_archive 'CCDC 2156276'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Er-MOF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H43 Er N2 O12 S4'
_chemical_formula_weight         1207.40

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6009(10)
_cell_length_b                   16.1085(14)
_cell_length_c                   19.5975(17)
_cell_angle_alpha                66.704(3)
_cell_angle_beta                 76.136(3)
_cell_angle_gamma                72.168(3)
_cell_volume                     3172.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9241
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1218
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.507
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111398
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15744
_reflns_number_gt                15000
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+11.5197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15744
_refine_ls_number_parameters     808
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.05505(2) 0.11134(2) -0.00370(2) 0.01982(7) Uani 1 1 d . . . . .
S1 S 0.24372(10) 0.14790(8) 0.43145(7) 0.0322(2) Uani 1 1 d . . . . .
S2 S 0.50979(9) 0.09388(7) 0.41115(6) 0.02583(19) Uani 1 1 d . . . . .
S3 S 0.26599(8) 0.53341(6) 0.42392(5) 0.02090(17) Uani 1 1 d . . . . .
S4 S 0.53314(8) 0.47745(7) 0.41191(6) 0.02376(19) Uani 1 1 d . . . . .
O1 O 0.0531(5) 0.1824(5) 0.0743(3) 0.0732(17) Uani 1 1 d . . . . .
O2 O -0.0800(7) 0.2732(7) 0.1171(5) 0.118(3) Uani 1 1 d . U . . .
H2 H -0.110743 0.279216 0.080188 0.177 Uiso 1 1 calc R U . . .
O3 O 0.8053(3) -0.0265(2) 0.07288(16) 0.0292(6) Uani 1 1 d . . . . .
O4 O 0.8890(3) 0.0769(3) 0.08192(19) 0.0361(7) Uani 1 1 d . . . . .
O5 O 0.0634(3) 0.9079(3) 0.07015(17) 0.0424(9) Uani 1 1 d . . . . .
O6 O 0.1608(3) 0.9923(2) 0.09024(19) 0.0400(8) Uani 1 1 d . . . . .
O7 O 0.7590(3) 0.8289(2) 0.04364(19) 0.0354(7) Uani 1 1 d . . . . .
O8 O 0.9008(3) 0.7699(3) 0.1175(3) 0.0650(16) Uani 1 1 d . . . . .
O9W O -0.1077(6) 0.2539(4) -0.0176(4) 0.0748(15) Uani 1 1 d . . . . .
H9A H -0.159410 0.315610 -0.037360 0.090 Uiso 1 1 d . U . . .
H9B H -0.143180 0.217311 -0.026836 0.090 Uiso 1 1 d . U . . .
C1 C 0.0238(8) 0.2183(7) 0.1179(6) 0.083(3) Uani 1 1 d . U . . .
C2 C 0.0967(7) 0.2005(7) 0.1767(6) 0.084(3) Uani 1 1 d . . . . .
C3 C 0.1799(5) 0.1181(5) 0.1948(4) 0.0519(16) Uani 1 1 d . . . . .
H3 H 0.192040 0.077934 0.167664 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2480(5) 0.0917(4) 0.2528(3) 0.0420(12) Uani 1 1 d . . . . .
H4 H 0.302219 0.031878 0.267177 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2371(4) 0.1522(4) 0.2899(3) 0.0393(11) Uani 1 1 d . . . . .
C6 C 0.1508(7) 0.2348(6) 0.2724(5) 0.074(2) Uani 1 1 d . U . . .
H6 H 0.139405 0.275714 0.298748 0.089 Uiso 1 1 calc R U . . .
C7 C 0.0804(8) 0.2589(7) 0.2167(6) 0.088(3) Uani 1 1 d . U . . .
H7 H 0.020133 0.315936 0.205563 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3159(4) 0.1303(3) 0.3460(3) 0.0294(8) Uani 1 1 d . . . . .
C9 C 0.4379(4) 0.1033(3) 0.3383(2) 0.0256(8) Uani 1 1 d . . . . .
C10 C 0.5256(4) 0.0855(3) 0.2734(2) 0.0241(7) Uani 1 1 d . . . . .
C11 C 0.5577(4) -0.0008(3) 0.2656(3) 0.0341(10) Uani 1 1 d . . . . .
H11 H 0.519591 -0.048748 0.300000 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6464(4) -0.0171(3) 0.2070(3) 0.0326(9) Uani 1 1 d . . . . .
H12 H 0.665844 -0.075331 0.200366 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7060(4) 0.0513(3) 0.1587(2) 0.0258(8) Uani 1 1 d . . . . .
C14 C 0.6757(5) 0.1366(3) 0.1675(3) 0.0359(10) Uani 1 1 d . . . . .
H14 H 0.717421 0.183299 0.134947 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5839(5) 0.1544(3) 0.2240(3) 0.0345(10) Uani 1 1 d . . . . .
H15 H 0.561190 0.213954 0.228641 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8085(4) 0.0324(3) 0.0990(2) 0.0271(8) Uani 1 1 d . . . . .
C17 C 0.3777(4) 0.1472(3) 0.4591(2) 0.0241(7) Uani 1 1 d . . . . .
C18 C 0.3802(4) 0.1879(3) 0.5068(2) 0.0223(7) Uani 1 1 d . . . . .
C19 C 0.4950(4) 0.1944(3) 0.5217(2) 0.0224(7) Uani 1 1 d . . . . .
C20 C 0.5990(4) 0.1205(3) 0.5348(2) 0.0268(8) Uani 1 1 d . . . . .
H20 H 0.596993 0.062039 0.534711 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7047(4) 0.1317(3) 0.5479(2) 0.0304(9) Uani 1 1 d . . . . .
H21 H 0.774738 0.081130 0.556239 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7085(4) 0.2162(3) 0.5488(2) 0.0296(8) Uani 1 1 d . . . . .
H22 H 0.780957 0.223499 0.558035 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6059(4) 0.2908(3) 0.5362(2) 0.0241(7) Uani 1 1 d . . . . .
H23 H 0.608692 0.348695 0.537157 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4990(3) 0.2807(3) 0.5221(2) 0.0205(7) Uani 1 1 d . . . . .
C25 C 0.3888(3) 0.3575(3) 0.5049(2) 0.0192(6) Uani 1 1 d . . . . .
C26 C 0.2726(3) 0.3287(3) 0.5374(2) 0.0195(7) Uani 1 1 d . . . . .
C27 C 0.2683(4) 0.2411(3) 0.5396(2) 0.0224(7) Uani 1 1 d . . . . .
C28 C 0.1620(4) 0.2092(3) 0.5719(3) 0.0293(8) Uani 1 1 d . . . . .
H28 H 0.159077 0.150278 0.573233 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0602(4) 0.2626(3) 0.6020(3) 0.0339(9) Uani 1 1 d . . . . .
H29 H -0.011954 0.240418 0.623627 0.041 Uiso 1 1 calc R U . . .
C30 C 0.0645(4) 0.3490(3) 0.6004(3) 0.0287(8) Uani 1 1 d . . . . .
H30 H -0.004490 0.385308 0.621591 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1698(4) 0.3821(3) 0.5677(2) 0.0226(7) Uani 1 1 d . . . . .
H31 H 0.171642 0.441445 0.565983 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3949(3) 0.4443(2) 0.4564(2) 0.0192(6) Uani 1 1 d . . . . .
C33 C 0.3473(3) 0.6012(3) 0.3441(2) 0.0208(7) Uani 1 1 d . . . . .
C34 C 0.4702(3) 0.5755(3) 0.3388(2) 0.0216(7) Uani 1 1 d . . . . .
C35 C 0.2780(3) 0.6840(3) 0.2906(2) 0.0205(7) Uani 1 1 d . . . . .
C36 C 0.3015(4) 0.7710(3) 0.2725(2) 0.0255(8) Uani 1 1 d . . . . .
H36 H 0.352676 0.778055 0.300069 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2504(4) 0.8465(3) 0.2147(2) 0.0258(8) Uani 1 1 d . . . . .
H37 H 0.267312 0.905223 0.202252 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1739(3) 0.8371(3) 0.1743(2) 0.0228(7) Uani 1 1 d . . . . .
C39 C 0.1433(4) 0.7523(3) 0.1954(2) 0.0248(7) Uani 1 1 d . . . . .
H39 H 0.086997 0.746686 0.170298 0.030 Uiso 1 1 calc R U . . .
C40 C 0.1954(3) 0.6757(3) 0.2535(2) 0.0227(7) Uani 1 1 d . . . . .
H40 H 0.174776 0.617809 0.267838 0.027 Uiso 1 1 calc R U . . .
C41 C 0.1294(4) 0.9178(3) 0.1070(2) 0.0303(9) Uani 1 1 d . . . . .
C42 C 0.5565(4) 0.6229(3) 0.2789(2) 0.0237(7) Uani 1 1 d . . . . .
C43 C 0.5398(4) 0.6543(3) 0.2036(2) 0.0312(9) Uani 1 1 d . . . . .
H43 H 0.475143 0.641439 0.190471 0.037 Uiso 1 1 calc R U . . .
C44 C 0.6182(4) 0.7046(3) 0.1476(3) 0.0340(9) Uani 1 1 d . . . . .
H44 H 0.605046 0.727564 0.096632 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7151(4) 0.7209(3) 0.1665(3) 0.0312(9) Uani 1 1 d . . . . .
C46 C 0.7348(4) 0.6868(3) 0.2404(3) 0.0371(11) Uani 1 1 d . . . . .
H46 H 0.803091 0.696003 0.252786 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6558(4) 0.6393(3) 0.2966(3) 0.0318(9) Uani 1 1 d . . . . .
H47 H 0.668939 0.617727 0.347400 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7971(4) 0.7760(3) 0.1057(3) 0.0375(11) Uani 1 1 d . . . . .
N49 N -0.0860(7) 0.0471(7) 0.3413(5) 0.046(2) Uani 0.5 1 d . . P A 1
C50 C -0.0727(11) 0.0057(7) 0.2836(6) 0.044(3) Uani 0.5 1 d . . P A 1
H50A H -0.119272 0.050502 0.242947 0.065 Uiso 0.5 1 calc R U P A 1
H50B H 0.013757 -0.010116 0.263488 0.065 Uiso 0.5 1 calc R U P A 1
H50C H -0.103917 -0.050809 0.306269 0.065 Uiso 0.5 1 calc R U P A 1
C51 C -0.1635(11) 0.1365(12) 0.3335(9) 0.063(4) Uani 0.5 1 d . . P A 1
H51A H -0.197199 0.162115 0.286000 0.095 Uiso 0.5 1 calc R U P A 1
H51B H -0.230377 0.131624 0.375228 0.095 Uiso 0.5 1 calc R U P A 1
H51C H -0.116496 0.177532 0.333772 0.095 Uiso 0.5 1 calc R U P A 1
C52 C -0.0364(12) 0.0070(9) 0.4032(8) 0.059(3) Uani 0.5 1 d D U P A 1
H52 H -0.045110 0.042110 0.434100 0.071 Uiso 0.5 1 calc R U P A 1
O53 O 0.0215(8) -0.0754(8) 0.4229(7) 0.074(3) Uani 0.5 1 d D U P A 1
N54 N -0.0422(5) 0.4116(5) 0.3544(4) 0.0242(14) Uani 0.5 1 d . . P B 2
C55 C -0.1283(12) 0.3592(10) 0.3857(10) 0.066(4) Uani 0.5 1 d . U P B 2
H55A H -0.116596 0.320913 0.437913 0.099 Uiso 0.5 1 calc R U P B 2
H55B H -0.210315 0.400514 0.384208 0.099 Uiso 0.5 1 calc R U P B 2
H55C H -0.119041 0.318728 0.357345 0.099 Uiso 0.5 1 calc R U P B 2
C57 C -0.0300(10) 0.4715(7) 0.2847(7) 0.045(2) Uani 0.5 1 d D U P B 2
H57 H -0.085070 0.479584 0.252498 0.054 Uiso 0.5 1 calc R U P B 2
C56 C 0.0444(10) 0.4055(7) 0.3998(7) 0.046(2) Uani 0.5 1 d D U P B 2
H56A H 0.030222 0.360350 0.450215 0.069 Uiso 0.5 1 calc R U P B 2
H56B H 0.127806 0.385519 0.376650 0.069 Uiso 0.5 1 calc R U P B 2
H56C H 0.033567 0.466685 0.403056 0.069 Uiso 0.5 1 calc R U P B 2
O58 O 0.0467(11) 0.5164(7) 0.2597(8) 0.083(3) Uani 0.5 1 d D U P B 2
N59 N -0.4828(14) 0.2834(7) 0.0165(5) 0.064(3) Uani 0.5 1 d . . P C 3
C60 C -0.5873(13) 0.2453(13) 0.0625(7) 0.068(4) Uani 0.5 1 d . . P C 3
H60A H -0.643650 0.290191 0.084618 0.101 Uiso 0.5 1 calc R U P C 3
H60B H -0.629787 0.233149 0.031101 0.101 Uiso 0.5 1 calc R U P C 3
H60C H -0.558239 0.187082 0.102608 0.101 Uiso 0.5 1 calc R U P C 3
C62 C -0.3933(10) 0.2362(7) -0.0196(5) 0.041(2) Uani 0.5 1 d D . P C 3
H62 H -0.321311 0.258022 -0.043368 0.049 Uiso 0.5 1 calc R U P C 3
C61 C -0.453(2) 0.3664(16) 0.0185(14) 0.105(7) Uani 0.5 1 d . U P C 3
H61A H -0.522156 0.398589 0.045831 0.158 Uiso 0.5 1 calc R U P C 3
H61B H -0.380509 0.346101 0.043833 0.158 Uiso 0.5 1 calc R U P C 3
H61C H -0.436227 0.408813 -0.032841 0.158 Uiso 0.5 1 calc R U P C 3
O63 O -0.4037(9) 0.1647(7) -0.0221(5) 0.057(2) Uani 0.5 1 d D . P C 3
O10W O 0.5333(8) 1.0102(6) -0.0672(5) 0.0106(15) Uani 0.25 1 d . U P D -1
H10A H 0.532701 1.025703 -0.119300 0.013 Uiso 0.25 1 d . U P E -1
H10B H 0.490580 0.980680 -0.030500 0.013 Uiso 0.25 1 d . U P F -1
O11W O 0.4332(9) 1.0075(7) -0.0072(6) 0.021(2) Uani 0.25 1 d . U P G -2
H11B H 0.444629 0.977013 -0.038390 0.025 Uiso 0.25 1 d . U P H -2
H11A H 0.489140 0.994320 0.015821 0.025 Uiso 0.25 1 d . U P I -2
C65B C 0.562(3) 0.4645(19) 0.1491(10) 0.066(4) Uani 0.25 1 d D U P J 4
H65A H 0.632256 0.491228 0.120599 0.099 Uiso 0.25 1 calc R U P J 4
H65B H 0.548554 0.426261 0.124787 0.099 Uiso 0.25 1 calc R U P J 4
H65C H 0.489365 0.514715 0.150572 0.099 Uiso 0.25 1 calc R U P J 4
O68B O 0.3903(17) 0.3683(13) 0.3046(9) 0.055(3) Uani 0.25 1 d D U P J 4
C66B C 0.695533 0.382122 0.260150 0.065(4) Uani 0.25 1 d D U P J 4
H66A H 0.679962 0.342015 0.312480 0.097 Uiso 0.25 1 calc R U P J 4
H66B H 0.765106 0.348574 0.233971 0.097 Uiso 0.25 1 calc R U P J 4
H66C H 0.714111 0.438338 0.258489 0.097 Uiso 0.25 1 calc R U P J 4
C67B C 0.474010 0.379886 0.250361 0.053(2) Uani 0.25 1 d D U P J 4
H67B H 0.455666 0.364051 0.212988 0.063 Uiso 0.25 1 calc R U P J 4
N64B N 0.587190 0.408154 0.223593 0.058(2) Uani 0.25 1 d D U P J 4
C65A C 0.348454 0.380761 0.296206 0.046(3) Uani 0.25 1 d D U P K 5
H65D H 0.289121 0.421976 0.261678 0.069 Uiso 0.25 1 calc R U P K 5
H65E H 0.347238 0.315909 0.308142 0.069 Uiso 0.25 1 calc R U P K 5
H65F H 0.327049 0.395288 0.342405 0.069 Uiso 0.25 1 calc R U P K 5
C67A C 0.5624(18) 0.3417(16) 0.3025(13) 0.051(2) Uani 0.25 1 d D U P K 5
H67A H 0.551125 0.297029 0.351266 0.062 Uiso 0.25 1 calc R U P K 5
N64A N 0.4727(14) 0.3946(12) 0.2604(9) 0.046(2) Uani 0.25 1 d D U P K 5
C66A C 0.485(3) 0.4532(17) 0.1857(11) 0.054(3) Uani 0.25 1 d D U P K 5
H66D H 0.403828 0.483141 0.169543 0.081 Uiso 0.25 1 calc R U P K 5
H66E H 0.525322 0.500985 0.180646 0.081 Uiso 0.25 1 calc R U P K 5
H66F H 0.534049 0.416808 0.154275 0.081 Uiso 0.25 1 calc R U P K 5
O68A O 0.6586(19) 0.3585(15) 0.2699(13) 0.070(3) Uani 0.25 1 d D U P K 5
O12W O -0.1582(19) 0.4228(11) -0.1238(10) 0.058(4) Uani 0.25 1 d . U P L -5
H12A H -0.081900 0.422100 -0.134000 0.069 Uiso 0.25 1 d . U P M -5
H12B H -0.168097 0.378304 -0.133400 0.069 Uiso 0.25 1 d . U P N -5
O13W O -0.079(2) 0.4153(13) -0.0862(13) 0.067(5) Uani 0.25 1 d . U P O -6
H13A H -0.081900 0.422100 -0.134000 0.080 Uiso 0.25 1 d . U P P -6
H13B H 0.000100 0.423600 -0.082200 0.080 Uiso 0.25 1 d . U P Q -6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.237(4) . ?
Er1 O5 2.262(4) 2_565 ?
Er1 O4 2.281(3) 1_455 ?
Er1 O3 2.321(3) 2_655 ?
Er1 O6 2.328(3) 1_545 ?
Er1 O8 2.361(4) 2_665 ?
Er1 O9W 2.451(5) . ?
Er1 O7 2.461(3) 2_665 ?
Er1 C48 2.761(4) 2_665 ?
Er1 H9B 2.4272(2) . ?
S1 C17 1.760(4) . ?
S1 C8 1.772(4) . ?
S2 C9 1.754(4) . ?
S2 C17 1.764(4) . ?
S3 C33 1.760(4) . ?
S3 C32 1.766(4) . ?
S4 C34 1.757(4) . ?
S4 C32 1.761(4) . ?
O1 C1 1.144(9) . ?
O2 C1 1.257(11) . ?
O2 H2 0.8400 . ?
O3 C16 1.256(6) . ?
O4 C16 1.253(6) . ?
O5 C41 1.251(6) . ?
O6 C41 1.257(6) . ?
O7 C48 1.268(6) . ?
O8 C48 1.246(6) . ?
O9W H9A 0.969(5) . ?
O9W H9B 0.905(6) . ?
C1 C2 1.477(9) . ?
C2 C3 1.350(9) . ?
C2 C7 1.392(9) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(8) . ?
C5 C8 1.467(7) . ?
C6 C7 1.381(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.337(6) . ?
C9 C10 1.491(5) . ?
C10 C11 1.384(6) . ?
C10 C15 1.387(6) . ?
C11 C12 1.397(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 C16 1.506(5) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.346(6) . ?
C18 C19 1.472(6) . ?
C18 C27 1.480(5) . ?
C19 C20 1.402(5) . ?
C19 C24 1.408(5) . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.478(5) . ?
C25 C32 1.357(5) . ?
C25 C26 1.475(5) . ?
C26 C31 1.397(5) . ?
C26 C27 1.410(5) . ?
C27 C28 1.393(5) . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.348(5) . ?
C33 C35 1.472(5) . ?
C34 C42 1.470(5) . ?
C35 C40 1.397(5) . ?
C35 C36 1.399(5) . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(6) . ?
C38 C41 1.502(5) . ?
C39 C40 1.395(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C43 1.399(6) . ?
C42 C47 1.402(5) . ?
C43 C44 1.399(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(7) . ?
C45 C48 1.500(6) . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
N49 C52 1.308(15) . ?
N49 C51 1.416(19) . ?
N49 C50 1.481(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O53 1.239(14) . ?
C52 H52 0.9500 . ?
N54 C57 1.329(14) . ?
N54 C55 1.378(13) . ?
N54 C56 1.452(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 O58 1.208(13) . ?
C57 H57 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N59 C62 1.321(17) . ?
N59 C60 1.47(2) . ?
N59 C61 1.50(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 O63 1.215(12) . ?
C62 H62 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O10W H10A 0.952(8) . ?
O10W H10B 0.831(9) . ?
O11W H11B 0.889(12) . ?
O11W H11A 0.806(10) . ?
C65B N64B 1.426(17) . ?
C65B H65A 0.9800 . ?
C65B H65B 0.9800 . ?
C65B H65C 0.9800 . ?
O68B C67B 1.251(14) . ?
C66B N64B 1.46287(11) . ?
C66B H66A 0.9800 . ?
C66B H66B 0.9800 . ?
C66B H66C 0.9800 . ?
C67B N64B 1.43305(13) . ?
C67B H67B 0.9500 . ?
C65A N64A 1.486(15) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C67A O68A 1.197(18) . ?
C67A N64A 1.342(17) . ?
C67A H67A 0.9500 . ?
N64A C66A 1.395(17) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
O12W H12A 0.86(2) . ?
O12W H12B 0.854(19) . ?
O13W H13A 0.91(2) . ?
O13W H13B 0.99(2) . ?

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 Er1 O5 143.51(19) . 2_565 ?
O1 Er1 O4 78.56(15) . 1_455 ?
O5 Er1 O4 76.79(12) 2_565 1_455 ?
O1 Er1 O3 139.32(17) . 2_655 ?
O5 Er1 O3 76.85(12) 2_565 2_655 ?
O4 Er1 O3 130.51(12) 1_455 2_655 ?
O1 Er1 O6 77.3(2) . 1_545 ?
O5 Er1 O6 125.07(15) 2_565 1_545 ?
O4 Er1 O6 82.66(13) 1_455 1_545 ?
O3 Er1 O6 79.37(12) 2_655 1_545 ?
O1 Er1 O8 97.8(2) . 2_665 ?
O5 Er1 O8 83.36(16) 2_565 2_665 ?
O4 Er1 O8 138.15(13) 1_455 2_665 ?
O3 Er1 O8 78.18(16) 2_655 2_665 ?
O6 Er1 O8 137.82(12) 1_545 2_665 ?
O1 Er1 O9W 66.9(2) . . ?
O5 Er1 O9W 79.82(18) 2_565 . ?
O4 Er1 O9W 70.98(18) 1_455 . ?
O3 Er1 O9W 141.85(17) 2_655 . ?
O6 Er1 O9W 138.66(18) 1_545 . ?
O8 Er1 O9W 69.45(19) 2_665 . ?
O1 Er1 O7 72.80(14) . 2_665 ?
O5 Er1 O7 131.19(12) 2_565 2_665 ?
O4 Er1 O7 150.74(12) 1_455 2_665 ?
O3 Er1 O7 72.50(12) 2_655 2_665 ?
O6 Er1 O7 85.29(12) 1_545 2_665 ?
O8 Er1 O7 53.99(12) 2_665 2_665 ?
O9W Er1 O7 102.34(17) . 2_665 ?
O1 Er1 C48 86.26(18) . 2_665 ?
O5 Er1 C48 106.83(15) 2_565 2_665 ?
O4 Er1 C48 156.40(15) 1_455 2_665 ?
O3 Er1 C48 72.13(14) 2_655 2_665 ?
O6 Er1 C48 111.67(13) 1_545 2_665 ?
O8 Er1 C48 26.73(14) 2_665 2_665 ?
O9W Er1 C48 86.51(18) . 2_665 ?
O7 Er1 C48 27.33(13) 2_665 2_665 ?
O1 Er1 H9B 84.90(17) . . ?
O5 Er1 H9B 59.76(10) 2_565 . ?
O4 Er1 H9B 61.72(10) 1_455 . ?
O3 Er1 H9B 131.50(8) 2_655 . ?
O6 Er1 H9B 142.76(9) 1_545 . ?
O8 Er1 H9B 76.44(9) 2_665 . ?
O9W Er1 H9B 21.37(15) . . ?
O7 Er1 H9B 120.33(8) 2_665 . ?
C48 Er1 H9B 99.29(9) 2_665 . ?
C17 S1 C8 95.6(2) . . ?
C9 S2 C17 95.9(2) . . ?
C33 S3 C32 95.90(17) . . ?
C34 S4 C32 96.15(17) . . ?
C1 O1 Er1 163.9(6) . . ?
C1 O2 H2 109.5 . . ?
C16 O3 Er1 135.3(3) . 2_655 ?
C16 O4 Er1 142.3(3) . 1_655 ?
C41 O5 Er1 179.5(4) . 2_565 ?
C41 O6 Er1 110.7(3) . 1_565 ?
C48 O7 Er1 89.7(3) . 2_665 ?
C48 O8 Er1 94.8(3) . 2_665 ?
Er1 O9W H9A 163.7(5) . . ?
Er1 O9W H9B 77.8(3) . . ?
H9A O9W H9B 103.3(6) . . ?
O1 C1 O2 116.9(8) . . ?
O1 C1 C2 124.5(8) . . ?
O2 C1 C2 118.6(7) . . ?
C3 C2 C7 119.0(6) . . ?
C3 C2 C1 115.8(6) . . ?
C7 C2 C1 125.0(7) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 C8 119.6(4) . . ?
C4 C5 C8 121.8(5) . . ?
C5 C6 C7 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C5 126.9(4) . . ?
C9 C8 S1 115.9(3) . . ?
C5 C8 S1 117.0(3) . . ?
C8 C9 C10 129.4(4) . . ?
C8 C9 S2 117.1(3) . . ?
C10 C9 S2 113.3(3) . . ?
C11 C10 C15 119.6(4) . . ?
C11 C10 C9 121.3(4) . . ?
C15 C10 C9 118.8(4) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 C16 119.2(4) . . ?
C12 C13 C16 120.9(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.3(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O4 C16 O3 127.3(4) . . ?
O4 C16 C13 115.4(4) . . ?
O3 C16 C13 117.3(4) . . ?
C18 C17 S1 124.6(3) . . ?
C18 C17 S2 123.8(3) . . ?
S1 C17 S2 111.5(2) . . ?
C17 C18 C19 122.5(4) . . ?
C17 C18 C27 122.5(4) . . ?
C19 C18 C27 114.4(3) . . ?
C20 C19 C24 119.0(4) . . ?
C20 C19 C18 123.8(4) . . ?
C24 C19 C18 117.2(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 C25 123.5(3) . . ?
C19 C24 C25 116.9(3) . . ?
C32 C25 C26 123.0(3) . . ?
C32 C25 C24 122.3(3) . . ?
C26 C25 C24 114.2(3) . . ?
C31 C26 C27 119.2(3) . . ?
C31 C26 C25 123.4(3) . . ?
C27 C26 C25 117.3(3) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 C18 123.7(4) . . ?
C26 C27 C18 116.6(3) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C25 C32 S4 123.6(3) . . ?
C25 C32 S3 123.9(3) . . ?
S4 C32 S3 112.3(2) . . ?
C34 C33 C35 124.5(3) . . ?
C34 C33 S3 116.7(3) . . ?
C35 C33 S3 118.6(3) . . ?
C33 C34 C42 126.4(3) . . ?
C33 C34 S4 116.7(3) . . ?
C42 C34 S4 116.8(3) . . ?
C40 C35 C36 119.5(3) . . ?
C40 C35 C33 120.6(3) . . ?
C36 C35 C33 119.7(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 C41 121.0(4) . . ?
C37 C38 C41 119.3(4) . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
O5 C41 O6 123.1(4) . . ?
O5 C41 C38 118.8(4) . . ?
O6 C41 C38 118.2(4) . . ?
C43 C42 C47 118.8(4) . . ?
C43 C42 C34 120.9(4) . . ?
C47 C42 C34 120.3(4) . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 C48 120.8(4) . . ?
C44 C45 C48 119.1(4) . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
O8 C48 O7 121.2(4) . . ?
O8 C48 C45 119.4(4) . . ?
O7 C48 C45 119.4(4) . . ?
O8 C48 Er1 58.4(2) . 2_665 ?
O7 C48 Er1 63.0(2) . 2_665 ?
C45 C48 Er1 173.7(4) . 2_665 ?
C52 N49 C51 114.0(13) . . ?
C52 N49 C50 126.2(11) . . ?
C51 N49 C50 119.7(9) . . ?
N49 C50 H50A 109.5 . . ?
N49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N49 C51 H51A 109.5 . . ?
N49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O53 C52 N49 122.0(14) . . ?
O53 C52 H52 119.0 . . ?
N49 C52 H52 119.0 . . ?
C57 N54 C55 126.5(11) . . ?
C57 N54 C56 113.8(9) . . ?
C55 N54 C56 119.7(11) . . ?
N54 C55 H55A 109.5 . . ?
N54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O58 C57 N54 124.3(12) . . ?
O58 C57 H57 117.9 . . ?
N54 C57 H57 117.9 . . ?
N54 C56 H56A 109.5 . . ?
N54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 N59 C60 121.5(11) . . ?
C62 N59 C61 113.0(15) . . ?
C60 N59 C61 124.2(14) . . ?
N59 C60 H60A 109.5 . . ?
N59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O63 C62 N59 119.6(11) . . ?
O63 C62 H62 120.2 . . ?
N59 C62 H62 120.2 . . ?
N59 C61 H61A 109.5 . . ?
N59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H10A O10W H10B 129.6(10) . . ?
H11B O11W H11A 115.5(12) . . ?
N64B C65B H65A 109.5 . . ?
N64B C65B H65B 109.5 . . ?
H65A C65B H65B 109.5 . . ?
N64B C65B H65C 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
N64B C66B H66A 109.5 . . ?
N64B C66B H66B 109.5 . . ?
H66A C66B H66B 109.5 . . ?
N64B C66B H66C 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
O68B C67B N64B 143.5(9) . . ?
O68B C67B H67B 108.2 . . ?
N64B C67B H67B 108.2 . . ?
C65B N64B C67B 97.1(12) . . ?
C65B N64B C66B 131.9(12) . . ?
C67B N64B C66B 130.936(4) . . ?
N64A C65A H65D 109.5 . . ?
N64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
N64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O68A C67A N64A 111(2) . . ?
O68A C67A H67A 124.7 . . ?
N64A C67A H67A 124.7 . . ?
C67A N64A C66A 127.4(19) . . ?
C67A N64A C65A 115.1(15) . . ?
C66A N64A C65A 117.2(17) . . ?
N64A C66A H66D 109.5 . . ?
N64A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
N64A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
H12A O12W H12B 108(2) . . ?
H13A O13W H13B 111(3) . . ?

_refine_diff_density_max         2.233
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.165


# start Validation Reply Form
_vrf_PLAT242_d8-4262_a           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Er1 Check 
RESPONSE: Er is highly coordinated by oxygen, and metal centers
typically have smaller Ueq values than the ligands in MOF structures.
;
_vrf_PLAT601_d8-4262_a           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        130 Ang**3
RESPONSE: Any solvent molecule that could be reliably modeled,
even using a disordered model was modeled. Compared to the overall size
of the voids, this is a rather small volume, and does not change the
structural information of interest about the MOF.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Q-0981_a
_database_code_depnum_ccdc_archive 'CCDC 2156278'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Eu-MOF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H43.50 Eu N2 O12.25 S4'
_chemical_formula_weight         1196.61

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'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   11.6915(6)
_cell_length_b                   16.0431(8)
_cell_length_c                   19.7816(10)
_cell_angle_alpha                66.8521(13)
_cell_angle_beta                 76.8187(14)
_cell_angle_gamma                71.4086(14)
_cell_volume                     3211.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    9003
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1213
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105127
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15974
_reflns_number_gt                14485
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+12.9517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15974
_refine_ls_number_parameters     808
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.04693(2) 0.11614(2) -0.00851(2) 0.01677(7) Uani 1 1 d . . . . .
S1 S 0.24648(10) 0.15303(10) 0.42582(7) 0.0317(3) Uani 1 1 d . . . . .
S2 S 0.51078(9) 0.09379(8) 0.40941(6) 0.0250(2) Uani 1 1 d . . . . .
S3 S 0.26904(9) 0.54007(7) 0.41877(6) 0.0226(2) Uani 1 1 d . . . . .
S4 S 0.53400(9) 0.47934(7) 0.41112(6) 0.0219(2) Uani 1 1 d . . . . .
O1 O 0.0394(4) 0.1908(4) 0.0755(3) 0.0529(11) Uani 1 1 d . . . . .
O2 O -0.0535(12) 0.3126(9) 0.0981(7) 0.183(4) Uani 1 1 d . U . . .
H2 H -0.089185 0.321892 0.062392 0.274 Uiso 1 1 calc R U . . .
O3 O 0.7990(3) -0.0211(2) 0.07099(18) 0.0299(7) Uani 1 1 d . . . . .
O4 O 0.8701(3) 0.0908(3) 0.0743(2) 0.0393(9) Uani 1 1 d . . . . .
O5 O 0.0589(3) 0.9266(2) 0.07236(16) 0.0273(6) Uani 1 1 d . . . . .
O6 O 0.1701(3) 1.0031(2) 0.08846(19) 0.0336(7) Uani 1 1 d . . . . .
O7 O 0.7748(4) 0.8143(3) 0.04954(19) 0.0427(9) Uani 1 1 d . . . . .
O8 O 0.8939(4) 0.7794(3) 0.1330(2) 0.0587(14) Uani 1 1 d . . . . .
O9W O -0.1130(6) 0.2637(4) -0.0436(3) 0.0811(19) Uani 1 1 d . . . . .
H9A H -0.139500 0.307800 -0.022925 0.097 Uiso 1 1 d . U . . .
H9B H -0.149508 0.217399 -0.007607 0.097 Uiso 1 1 d . U . . .
C1 C 0.0257(8) 0.2356(7) 0.1106(6) 0.083(3) Uani 1 1 d . U . . .
C2 C 0.0974(7) 0.2102(6) 0.1721(5) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.1782(5) 0.1252(4) 0.1916(3) 0.0412(12) Uani 1 1 d . . . . .
H3 H 0.187151 0.083691 0.166201 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2483(5) 0.0980(4) 0.2486(3) 0.0390(11) Uani 1 1 d . . . . .
H4 H 0.303768 0.037723 0.262008 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2386(4) 0.1572(4) 0.2859(3) 0.0356(11) Uani 1 1 d . . . . .
C6 C 0.1569(8) 0.2443(6) 0.2652(5) 0.085(3) Uani 1 1 d . U . . .
H6 H 0.145837 0.285057 0.291608 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0912(10) 0.2728(8) 0.2067(6) 0.090(3) Uani 1 1 d . U . . .
H7 H 0.041595 0.335148 0.189992 0.108 Uiso 1 1 calc R U . . .
C8 C 0.3180(4) 0.1333(4) 0.3428(3) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.4394(4) 0.1045(3) 0.3364(2) 0.0265(8) Uani 1 1 d . . . . .
C10 C 0.5254(4) 0.0867(3) 0.2724(2) 0.0247(8) Uani 1 1 d . . . . .
C11 C 0.5639(5) -0.0008(4) 0.2650(3) 0.0388(12) Uani 1 1 d . . . . .
H11 H 0.531942 -0.050924 0.300040 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6500(5) -0.0151(4) 0.2060(3) 0.0371(11) Uani 1 1 d . . . . .
H12 H 0.674255 -0.074454 0.200026 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6998(4) 0.0562(3) 0.1564(2) 0.0254(8) Uani 1 1 d . . . . .
C14 C 0.6629(6) 0.1429(4) 0.1642(3) 0.0450(14) Uani 1 1 d . . . . .
H14 H 0.697249 0.192169 0.130049 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5756(6) 0.1585(4) 0.2219(3) 0.0425(13) Uani 1 1 d . . . . .
H15 H 0.550157 0.218591 0.226647 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7983(4) 0.0403(3) 0.0950(3) 0.0272(9) Uani 1 1 d . . . . .
C17 C 0.3795(4) 0.1496(3) 0.4551(2) 0.0222(8) Uani 1 1 d . . . . .
C18 C 0.3816(4) 0.1908(3) 0.5024(2) 0.0202(7) Uani 1 1 d . . . . .
C19 C 0.4952(4) 0.1962(3) 0.5193(2) 0.0199(7) Uani 1 1 d . . . . .
C20 C 0.5973(4) 0.1200(3) 0.5345(3) 0.0276(9) Uani 1 1 d . . . . .
H20 H 0.595339 0.061387 0.534242 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7019(4) 0.1295(3) 0.5500(3) 0.0317(10) Uani 1 1 d . . . . .
H21 H 0.771274 0.077635 0.559789 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7046(4) 0.2144(3) 0.5511(3) 0.0297(9) Uani 1 1 d . . . . .
H22 H 0.775417 0.220555 0.562647 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6042(4) 0.2908(3) 0.5355(2) 0.0235(8) Uani 1 1 d . . . . .
H23 H 0.607007 0.349067 0.536028 0.028 Uiso 1 1 calc R U . . .
C24 C 0.4992(4) 0.2828(3) 0.5190(2) 0.0189(7) Uani 1 1 d . . . . .
C25 C 0.3902(3) 0.3614(3) 0.5000(2) 0.0179(7) Uani 1 1 d . . . . .
C26 C 0.2741(4) 0.3347(3) 0.5302(2) 0.0195(7) Uani 1 1 d . . . . .
C27 C 0.2705(4) 0.2465(3) 0.5332(2) 0.0222(8) Uani 1 1 d . . . . .
C28 C 0.1649(4) 0.2158(3) 0.5642(3) 0.0302(10) Uani 1 1 d . . . . .
H28 H 0.162321 0.156336 0.565988 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0636(5) 0.2715(4) 0.5924(3) 0.0390(12) Uani 1 1 d . . . . .
H29 H -0.007738 0.249892 0.613730 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0663(4) 0.3583(4) 0.5893(3) 0.0342(10) Uani 1 1 d . . . . .
H30 H -0.003210 0.396453 0.608405 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1710(4) 0.3899(3) 0.5584(2) 0.0242(8) Uani 1 1 d . . . . .
H31 H 0.172215 0.449744 0.556416 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3966(3) 0.4481(3) 0.4525(2) 0.0181(7) Uani 1 1 d . . . . .
C33 C 0.3510(4) 0.6083(3) 0.3425(2) 0.0220(8) Uani 1 1 d . . . . .
C34 C 0.4717(4) 0.5805(3) 0.3392(2) 0.0210(7) Uani 1 1 d . . . . .
C35 C 0.2826(4) 0.6931(3) 0.2892(2) 0.0226(8) Uani 1 1 d . . . . .
C36 C 0.3118(4) 0.7781(3) 0.2687(2) 0.0283(9) Uani 1 1 d . . . . .
H36 H 0.367537 0.783094 0.294284 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2605(4) 0.8554(3) 0.2113(2) 0.0277(9) Uani 1 1 d . . . . .
H37 H 0.281930 0.912766 0.197282 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1774(4) 0.8491(3) 0.1741(2) 0.0224(8) Uani 1 1 d . . . . .
C39 C 0.1410(4) 0.7668(3) 0.1978(2) 0.0271(9) Uani 1 1 d . . . . .
H39 H 0.080354 0.763656 0.174694 0.033 Uiso 1 1 calc R U . . .
C40 C 0.1930(4) 0.6886(3) 0.2553(2) 0.0262(8) Uani 1 1 d . . . . .
H40 H 0.167647 0.632389 0.271512 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1327(4) 0.9312(3) 0.1076(2) 0.0239(8) Uani 1 1 d . . . . .
C42 C 0.5592(4) 0.6274(3) 0.2820(2) 0.0226(8) Uani 1 1 d . . . . .
C43 C 0.5518(5) 0.6497(4) 0.2072(3) 0.0343(11) Uani 1 1 d . . . . .
H43 H 0.494365 0.630816 0.193000 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6283(5) 0.6992(4) 0.1537(3) 0.0377(12) Uani 1 1 d . . . . .
H44 H 0.619898 0.717651 0.102830 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7172(4) 0.7222(3) 0.1738(2) 0.0272(9) Uani 1 1 d . . . . .
C46 C 0.7282(4) 0.6963(4) 0.2479(3) 0.0319(10) Uani 1 1 d . . . . .
H46 H 0.790136 0.710736 0.261799 0.038 Uiso 1 1 calc R U . . .
C47 C 0.6494(4) 0.6496(3) 0.3018(2) 0.0300(9) Uani 1 1 d . . . . .
H47 H 0.657067 0.632536 0.352625 0.036 Uiso 1 1 calc R U . . .
C48 C 0.8016(4) 0.7741(3) 0.1152(3) 0.0304(9) Uani 1 1 d . . . . .
N49 N -0.0814(12) 0.0347(11) 0.3417(9) 0.077(3) Uani 0.5 1 d . U P A 1
C50 C -0.0646(16) -0.0020(13) 0.2892(12) 0.085(4) Uani 0.5 1 d . U P A 1
H50A H -0.109109 0.043857 0.247755 0.128 Uiso 0.5 1 calc R U P A 1
H50B H 0.022230 -0.018297 0.271725 0.128 Uiso 0.5 1 calc R U P A 1
H50C H -0.094641 -0.058577 0.309546 0.128 Uiso 0.5 1 calc R U P A 1
C51 C -0.1535(18) 0.1258(16) 0.3358(13) 0.099(5) Uani 0.5 1 d . U P A 1
H51A H -0.153148 0.138224 0.380407 0.148 Uiso 0.5 1 calc R U P A 1
H51B H -0.120591 0.171637 0.292333 0.148 Uiso 0.5 1 calc R U P A 1
H51C H -0.237003 0.130842 0.330422 0.148 Uiso 0.5 1 calc R U P A 1
C52 C -0.0378(15) -0.0025(12) 0.4089(12) 0.081(3) Uani 0.5 1 d D U P A 1
H52 H -0.050725 0.033129 0.439847 0.097 Uiso 0.5 1 calc R U P A 1
O53 O 0.0200(11) -0.0866(10) 0.4266(8) 0.091(3) Uani 0.5 1 d D U P A 1
N54 N -0.0492(12) 0.3979(9) 0.3668(7) 0.063(2) Uani 0.5 1 d D U P B 2
C55 C -0.0914(15) 0.3398(12) 0.4206(9) 0.069(3) Uani 0.5 1 d . U P B 2
H55A H -0.162940 0.331773 0.408338 0.104 Uiso 0.5 1 calc R U P B 2
H55B H -0.029942 0.279694 0.433489 0.104 Uiso 0.5 1 calc R U P B 2
H55C H -0.114977 0.361800 0.462765 0.104 Uiso 0.5 1 calc R U P B 2
C57 C -0.1160(15) 0.4389(11) 0.2978(10) 0.069(3) Uani 0.5 1 d D U P B 2
H57 H -0.188914 0.431134 0.290466 0.083 Uiso 0.5 1 calc R U P B 2
C56 C 0.0500(12) 0.4250(10) 0.3657(9) 0.059(3) Uani 0.5 1 d D U P B 2
H56A H 0.066195 0.471610 0.317122 0.088 Uiso 0.5 1 calc R U P B 2
H56B H 0.035332 0.452444 0.404172 0.088 Uiso 0.5 1 calc R U P B 2
H56C H 0.120367 0.370338 0.374896 0.088 Uiso 0.5 1 calc R U P B 2
O58 O -0.0442(16) 0.4860(12) 0.2540(9) 0.133(4) Uani 0.5 1 d D U P B 2
N59 N -0.4983(19) 0.2725(16) 0.0128(10) 0.117(4) Uani 0.5 1 d D U P C 3
C60 C -0.595(2) 0.2366(18) 0.0565(11) 0.102(5) Uani 0.5 1 d D U P C 3
H60A H -0.597166 0.182813 0.045236 0.153 Uiso 0.5 1 calc R U P C 3
H60B H -0.585214 0.216481 0.108909 0.153 Uiso 0.5 1 calc R U P C 3
H60C H -0.671559 0.285213 0.046167 0.153 Uiso 0.5 1 calc R U P C 3
C62 C -0.387(3) 0.2487(19) -0.0294(13) 0.114(4) Uani 0.5 1 d D U P C 3
H62 H -0.321630 0.277410 -0.051608 0.137 Uiso 0.5 1 calc R U P C 3
C61 C -0.479(3) 0.349(2) 0.0203(16) 0.136(6) Uani 0.5 1 d D U P C 3
H61A H -0.408563 0.366654 -0.013746 0.203 Uiso 0.5 1 calc R U P C 3
H61B H -0.551310 0.402337 0.008541 0.203 Uiso 0.5 1 calc R U P C 3
H61C H -0.464965 0.333605 0.071283 0.203 Uiso 0.5 1 calc R U P C 3
O63 O -0.4072(17) 0.1743(15) -0.0264(9) 0.127(5) Uani 0.5 1 d D U P C 3
O10W O 0.5221(15) 1.0205(13) -0.0704(10) 0.048(4) Uani 0.25 1 d . U P D -1
H10A H 0.532701 1.025703 -0.119300 0.058 Uiso 0.25 1 d . U P E -1
H10B H 0.490580 0.980680 -0.030500 0.058 Uiso 0.25 1 d . U P F -1
O11W O 0.4303(14) 1.0120(16) -0.0091(12) 0.067(6) Uani 0.25 1 d . U P G -2
H11B H 0.444589 0.976975 -0.038390 0.080 Uiso 0.25 1 d . U P H -2
H11A H 0.489140 0.994320 0.015821 0.080 Uiso 0.25 1 d . U P I -2
C65B C 0.624(4) 0.455(3) 0.1450(11) 0.119(6) Uani 0.25 1 d D U P J 4
H65A H 0.703236 0.467451 0.139303 0.178 Uiso 0.25 1 calc R U P J 4
H65B H 0.631052 0.413851 0.117421 0.178 Uiso 0.25 1 calc R U P J 4
H65C H 0.563600 0.513849 0.125603 0.178 Uiso 0.25 1 calc R U P J 4
O68B O 0.413(3) 0.367(2) 0.3095(12) 0.101(5) Uani 0.25 1 d D U P J 4
C66B C 0.695533 0.382122 0.260150 0.118(5) Uani 0.25 1 d D U P J 4
H66A H 0.755739 0.414278 0.225859 0.177 Uiso 0.25 1 calc R U P J 4
H66B H 0.673230 0.400526 0.304101 0.177 Uiso 0.25 1 calc R U P J 4
H66C H 0.730127 0.314143 0.274952 0.177 Uiso 0.25 1 calc R U P J 4
C67B C 0.473989 0.379886 0.250361 0.113(5) Uani 0.25 1 d D U P J 4
H67B H 0.442580 0.369539 0.214896 0.136 Uiso 0.25 1 calc R U P J 4
N64B N 0.587190 0.408154 0.223593 0.114(4) Uani 0.25 1 d D U P J 4
C65A C 0.348454 0.380761 0.296206 0.109(5) Uani 0.25 1 d D U P K 5
H65D H 0.283637 0.433084 0.271356 0.163 Uiso 0.25 1 calc R U P K 5
H65E H 0.346721 0.323414 0.290173 0.163 Uiso 0.25 1 calc R U P K 5
H65F H 0.336141 0.371911 0.349025 0.163 Uiso 0.25 1 calc R U P K 5
C67A C 0.584(2) 0.355(3) 0.276(2) 0.112(5) Uani 0.25 1 d D U P K 5
H67A H 0.602033 0.313751 0.323856 0.134 Uiso 0.25 1 calc R U P K 5
N64A N 0.4656(18) 0.401(3) 0.2636(18) 0.112(4) Uani 0.25 1 d D U P K 5
C66A C 0.442(4) 0.464(3) 0.1880(17) 0.110(5) Uani 0.25 1 d D U P K 5
H66D H 0.354656 0.492582 0.186781 0.165 Uiso 0.25 1 calc R U P K 5
H66E H 0.484635 0.513762 0.172307 0.165 Uiso 0.25 1 calc R U P K 5
H66F H 0.471625 0.428447 0.154385 0.165 Uiso 0.25 1 calc R U P K 5
O68A O 0.675(3) 0.368(3) 0.2210(19) 0.118(5) Uani 0.25 1 d D U P K 5
O12W O 0.040(2) 0.4845(13) -0.0127(12) 0.064(5) Uani 0.25 1 d . U P L -5
H12A H 0.106100 0.471700 0.014400 0.077 Uiso 0.25 1 d . U P M -5
H12B H -0.039800 0.502200 0.003201 0.077 Uiso 0.25 1 d . U P N -5
O13W O -0.0264(12) 0.4321(9) -0.1897(9) 0.096(4) Uani 0.5 1 d . U P O -6
H13A H -0.103300 0.421600 -0.153000 0.115 Uiso 0.5 1 d . U P P -6
H13B H 0.031301 0.463800 -0.179790 0.115 Uiso 0.5 1 d . U P Q -6


_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 O5 2.352(3) 2_565 ?
Eu1 O4 2.365(3) 1_455 ?
Eu1 O1 2.374(4) . ?
Eu1 O3 2.411(3) 2_655 ?
Eu1 O6 2.430(3) 1_545 ?
Eu1 O9W 2.461(5) . ?
Eu1 O8 2.463(4) 2_665 ?
Eu1 O7 2.499(3) 2_665 ?
Eu1 O5 2.798(3) 1_545 ?
Eu1 C48 2.838(4) 2_665 ?
Eu1 C41 2.980(4) 1_545 ?
Eu1 Eu1 4.0815(4) 2 ?
Eu1 H9B 2.3535(2) . ?
S1 C17 1.757(4) . ?
S1 C8 1.763(4) . ?
S2 C9 1.753(5) . ?
S2 C17 1.762(4) . ?
S3 C33 1.762(4) . ?
S3 C32 1.768(4) . ?
S4 C32 1.758(4) . ?
S4 C34 1.759(4) . ?
O1 C1 1.135(8) . ?
O2 C1 1.257(13) . ?
O2 H2 0.8400 . ?
O3 C16 1.246(6) . ?
O4 C16 1.244(6) . ?
O5 C41 1.260(5) . ?
O6 C41 1.253(6) . ?
O7 C48 1.264(6) . ?
O8 C48 1.246(6) . ?
O9W H9A 0.891(6) . ?
O9W H9B 0.942(6) . ?
C1 C2 1.486(9) . ?
C2 C3 1.354(9) . ?
C2 C7 1.399(12) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(9) . ?
C5 C8 1.478(7) . ?
C6 C7 1.379(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.338(6) . ?
C9 C10 1.488(6) . ?
C10 C11 1.386(6) . ?
C10 C15 1.389(7) . ?
C11 C12 1.400(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 C16 1.513(6) . ?
C14 C15 1.392(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.349(6) . ?
C18 C19 1.477(5) . ?
C18 C27 1.478(6) . ?
C19 C20 1.397(6) . ?
C19 C24 1.404(5) . ?
C20 C21 1.392(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.475(5) . ?
C25 C32 1.353(5) . ?
C25 C26 1.477(5) . ?
C26 C31 1.396(6) . ?
C26 C27 1.407(5) . ?
C27 C28 1.396(6) . ?
C28 C29 1.389(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.332(6) . ?
C33 C35 1.472(5) . ?
C34 C42 1.478(5) . ?
C35 C36 1.392(6) . ?
C35 C40 1.400(6) . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(6) . ?
C38 C41 1.501(6) . ?
C39 C40 1.395(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C47 1.390(6) . ?
C42 C43 1.396(6) . ?
C43 C44 1.383(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 C48 1.501(6) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
N49 C50 1.33(3) . ?
N49 C52 1.37(2) . ?
N49 C51 1.41(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O53 1.247(15) . ?
C52 H52 0.9500 . ?
N54 C55 1.23(2) . ?
N54 C56 1.355(19) . ?
N54 C57 1.53(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 O58 1.259(16) . ?
C57 H57 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N59 C61 1.388(19) . ?
N59 C60 1.394(18) . ?
N59 C62 1.40(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 O63 1.266(17) . ?
C62 H62 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O10W H10A 0.920(18) . ?
O10W H10B 0.888(17) . ?
O11W H11B 0.91(3) . ?
O11W H11A 0.847(16) . ?
C65B N64B 1.467(17) . ?
C65B H65A 0.9800 . ?
C65B H65B 0.9800 . ?
C65B H65C 0.9800 . ?
O68B C67B 1.200(18) . ?
C66B N64B 1.46455(5) . ?
C66B H66A 0.9800 . ?
C66B H66B 0.9800 . ?
C66B H66C 0.9800 . ?
C67B N64B 1.45327(7) . ?
C67B H67B 0.9500 . ?
C65A N64A 1.456(17) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C67A O68A 1.330(19) . ?
C67A N64A 1.372(18) . ?
C67A H67A 0.9500 . ?
N64A C66A 1.468(19) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
O12W H12A 0.96(2) . ?
O12W H12B 0.91(2) . ?
O13W H13A 1.032(16) . ?
O13W H13B 1.054(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
O5 Eu1 O4 76.76(12) 2_565 1_455 ?
O5 Eu1 O1 148.30(14) 2_565 . ?
O4 Eu1 O1 76.30(15) 1_455 . ?
O5 Eu1 O3 74.59(11) 2_565 2_655 ?
O4 Eu1 O3 132.97(12) 1_455 2_655 ?
O1 Eu1 O3 136.92(14) . 2_655 ?
O5 Eu1 O6 123.25(11) 2_565 1_545 ?
O4 Eu1 O6 89.31(14) 1_455 1_545 ?
O1 Eu1 O6 72.71(15) . 1_545 ?
O3 Eu1 O6 76.57(12) 2_655 1_545 ?
O5 Eu1 O9W 82.18(19) 2_565 . ?
O4 Eu1 O9W 72.88(18) 1_455 . ?
O1 Eu1 O9W 74.2(2) . . ?
O3 Eu1 O9W 137.05(16) 2_655 . ?
O6 Eu1 O9W 145.28(18) 1_545 . ?
O5 Eu1 O8 83.84(14) 2_565 2_665 ?
O4 Eu1 O8 139.76(14) 1_455 2_665 ?
O1 Eu1 O8 106.73(19) . 2_665 ?
O3 Eu1 O8 72.20(16) 2_655 2_665 ?
O6 Eu1 O8 130.47(13) 1_545 2_665 ?
O9W Eu1 O8 69.77(18) . 2_665 ?
O5 Eu1 O7 131.84(11) 2_565 2_665 ?
O4 Eu1 O7 149.43(13) 1_455 2_665 ?
O1 Eu1 O7 73.14(15) . 2_665 ?
O3 Eu1 O7 73.55(13) 2_655 2_665 ?
O6 Eu1 O7 82.50(13) 1_545 2_665 ?
O9W Eu1 O7 97.7(2) . 2_665 ?
O8 Eu1 O7 52.41(13) 2_665 2_665 ?
O5 Eu1 O5 75.51(10) 2_565 1_545 ?
O4 Eu1 O5 66.52(12) 1_455 1_545 ?
O1 Eu1 O5 108.16(14) . 1_545 ?
O3 Eu1 O5 70.66(11) 2_655 1_545 ?
O6 Eu1 O5 48.99(10) 1_545 1_545 ?
O9W Eu1 O5 137.00(17) . 1_545 ?
O8 Eu1 O5 141.06(16) 2_665 1_545 ?
O7 Eu1 O5 124.52(12) 2_665 1_545 ?
O5 Eu1 C48 107.75(13) 2_565 2_665 ?
O4 Eu1 C48 155.31(14) 1_455 2_665 ?
O1 Eu1 C48 90.49(16) . 2_665 ?
O3 Eu1 C48 70.30(13) 2_655 2_665 ?
O6 Eu1 C48 106.80(13) 1_545 2_665 ?
O9W Eu1 C48 83.56(18) . 2_665 ?
O8 Eu1 C48 25.98(14) 2_665 2_665 ?
O7 Eu1 C48 26.44(13) 2_665 2_665 ?
O5 Eu1 C48 138.11(12) 1_545 2_665 ?
O5 Eu1 C41 100.15(12) 2_565 1_545 ?
O4 Eu1 C41 75.76(13) 1_455 1_545 ?
O1 Eu1 C41 89.08(15) . 1_545 ?
O3 Eu1 C41 73.60(12) 2_655 1_545 ?
O6 Eu1 C41 24.15(11) 1_545 1_545 ?
O9W Eu1 C41 147.10(16) . 1_545 ?
O8 Eu1 C41 143.07(14) 2_665 1_545 ?
O7 Eu1 C41 104.32(13) 2_665 1_545 ?
O5 Eu1 C41 24.94(10) 1_545 1_545 ?
C48 Eu1 C41 125.51(13) 2_665 1_545 ?
O5 Eu1 Eu1 41.59(8) 2_565 2 ?
O4 Eu1 Eu1 66.10(9) 1_455 2 ?
O1 Eu1 Eu1 134.75(13) . 2 ?
O3 Eu1 Eu1 67.65(8) 2_655 2 ?
O6 Eu1 Eu1 82.30(8) 1_545 2 ?
O9W Eu1 Eu1 115.03(18) . 2 ?
O8 Eu1 Eu1 118.12(13) 2_665 2 ?
O7 Eu1 Eu1 140.62(10) 2_665 2 ?
O5 Eu1 Eu1 33.91(6) 1_545 2 ?
C48 Eu1 Eu1 133.33(10) 2_665 2 ?
C41 Eu1 Eu1 58.66(8) 1_545 2 ?
O5 Eu1 H9B 75.22(8) 2_565 . ?
O4 Eu1 H9B 50.74(10) 1_455 . ?
O1 Eu1 H9B 74.91(11) . . ?
O3 Eu1 H9B 146.50(8) 2_655 . ?
O6 Eu1 H9B 133.45(9) 1_545 . ?
O9W Eu1 H9B 22.43(15) . . ?
O8 Eu1 H9B 90.47(11) 2_665 . ?
O7 Eu1 H9B 118.46(11) 2_665 . ?
O5 Eu1 H9B 114.88(6) 1_545 . ?
C48 Eu1 H9B 105.99(10) 2_665 . ?
C41 Eu1 H9B 126.22(8) 1_545 . ?
Eu1 Eu1 H9B 98.131(8) 2 . ?
C17 S1 C8 95.8(2) . . ?
C9 S2 C17 95.7(2) . . ?
C33 S3 C32 96.03(19) . . ?
C32 S4 C34 96.24(19) . . ?
C1 O1 Eu1 171.5(6) . . ?
C1 O2 H2 109.5 . . ?
C16 O3 Eu1 134.3(3) . 2_655 ?
C16 O4 Eu1 141.0(3) . 1_655 ?
C41 O5 Eu1 166.6(3) . 2_565 ?
C41 O5 Eu1 85.6(3) . 1_565 ?
Eu1 O5 Eu1 104.50(10) 2_565 1_565 ?
C41 O6 Eu1 103.4(3) . 1_565 ?
C48 O7 Eu1 91.9(3) . 2_665 ?
C48 O8 Eu1 94.0(3) . 2_665 ?
Eu1 O9W H9A 128.9(5) . . ?
Eu1 O9W H9B 72.3(3) . . ?
H9A O9W H9B 99.4(6) . . ?
O1 C1 O2 120.2(8) . . ?
O1 C1 C2 124.3(7) . . ?
O2 C1 C2 115.5(7) . . ?
C3 C2 C7 118.8(7) . . ?
C3 C2 C1 118.2(6) . . ?
C7 C2 C1 122.8(7) . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C8 122.4(5) . . ?
C6 C5 C8 119.5(5) . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.1(9) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C5 127.1(4) . . ?
C9 C8 S1 116.0(3) . . ?
C5 C8 S1 116.7(3) . . ?
C8 C9 C10 128.8(4) . . ?
C8 C9 S2 117.1(3) . . ?
C10 C9 S2 113.9(3) . . ?
C11 C10 C15 119.2(4) . . ?
C11 C10 C9 122.2(4) . . ?
C15 C10 C9 118.4(4) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 C16 121.1(4) . . ?
C14 C13 C16 119.1(4) . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.3(5) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O4 C16 O3 127.5(4) . . ?
O4 C16 C13 115.1(4) . . ?
O3 C16 C13 117.4(4) . . ?
C18 C17 S1 124.4(3) . . ?
C18 C17 S2 123.9(3) . . ?
S1 C17 S2 111.6(2) . . ?
C17 C18 C19 123.1(4) . . ?
C17 C18 C27 122.6(4) . . ?
C19 C18 C27 113.8(3) . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 C18 123.1(4) . . ?
C24 C19 C18 117.4(4) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 119.3(4) . . ?
C23 C24 C25 123.8(4) . . ?
C19 C24 C25 116.9(3) . . ?
C32 C25 C24 122.4(3) . . ?
C32 C25 C26 122.9(4) . . ?
C24 C25 C26 114.3(3) . . ?
C31 C26 C27 118.9(4) . . ?
C31 C26 C25 123.8(4) . . ?
C27 C26 C25 117.2(4) . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 C18 123.4(4) . . ?
C26 C27 C18 116.9(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C25 C32 S4 123.7(3) . . ?
C25 C32 S3 124.1(3) . . ?
S4 C32 S3 112.0(2) . . ?
C34 C33 C35 124.8(4) . . ?
C34 C33 S3 116.7(3) . . ?
C35 C33 S3 118.4(3) . . ?
C33 C34 C42 126.6(4) . . ?
C33 C34 S4 117.0(3) . . ?
C42 C34 S4 116.4(3) . . ?
C36 C35 C40 119.2(4) . . ?
C36 C35 C33 119.9(4) . . ?
C40 C35 C33 120.8(4) . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 C41 121.7(4) . . ?
C37 C38 C41 118.7(4) . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
O6 C41 O5 121.6(4) . . ?
O6 C41 C38 118.6(4) . . ?
O5 C41 C38 119.8(4) . . ?
O6 C41 Eu1 52.5(2) . 1_565 ?
O5 C41 Eu1 69.4(2) . 1_565 ?
C38 C41 Eu1 169.0(3) . 1_565 ?
C47 C42 C43 119.3(4) . . ?
C47 C42 C34 120.7(4) . . ?
C43 C42 C34 120.0(4) . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 C48 120.4(4) . . ?
C44 C45 C48 120.0(4) . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 120.3(4) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
O8 C48 O7 121.6(4) . . ?
O8 C48 C45 119.2(4) . . ?
O7 C48 C45 119.2(4) . . ?
O8 C48 Eu1 60.0(2) . 2_665 ?
O7 C48 Eu1 61.7(2) . 2_665 ?
C45 C48 Eu1 175.6(3) . 2_665 ?
C50 N49 C52 130.5(18) . . ?
C50 N49 C51 123.2(18) . . ?
C52 N49 C51 106.3(19) . . ?
N49 C50 H50A 109.5 . . ?
N49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N49 C51 H51A 109.5 . . ?
N49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O53 C52 N49 115.2(19) . . ?
O53 C52 H52 122.4 . . ?
N49 C52 H52 122.4 . . ?
C55 N54 C56 124.2(16) . . ?
C55 N54 C57 115.4(15) . . ?
C56 N54 C57 120.3(13) . . ?
N54 C55 H55A 109.5 . . ?
N54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O58 C57 N54 98.2(15) . . ?
O58 C57 H57 130.9 . . ?
N54 C57 H57 130.9 . . ?
N54 C56 H56A 109.5 . . ?
N54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 N59 C60 119(2) . . ?
C61 N59 C62 97(2) . . ?
C60 N59 C62 142(2) . . ?
N59 C60 H60A 109.5 . . ?
N59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O63 C62 N59 93(2) . . ?
O63 C62 H62 133.7 . . ?
N59 C62 H62 133.7 . . ?
N59 C61 H61A 109.5 . . ?
N59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H10A O10W H10B 130(2) . . ?
H11B O11W H11A 110(2) . . ?
N64B C65B H65A 109.5 . . ?
N64B C65B H65B 109.5 . . ?
H65A C65B H65B 109.5 . . ?
N64B C65B H65C 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
N64B C66B H66A 109.5 . . ?
N64B C66B H66B 109.5 . . ?
H66A C66B H66B 109.5 . . ?
N64B C66B H66C 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
O68B C67B N64B 131.2(15) . . ?
O68B C67B H67B 114.4 . . ?
N64B C67B H67B 114.4 . . ?
C67B N64B C66B 130.853(3) . . ?
C67B N64B C65B 123.0(15) . . ?
C66B N64B C65B 104.9(15) . . ?
N64A C65A H65D 109.5 . . ?
N64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
N64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O68A C67A N64A 121(3) . . ?
O68A C67A H67A 119.3 . . ?
N64A C67A H67A 119.3 . . ?
C67A N64A C65A 135(3) . . ?
C67A N64A C66A 117(2) . . ?
C65A N64A C66A 102(2) . . ?
N64A C66A H66D 109.5 . . ?
N64A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
N64A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
H12A O12W H12B 125(2) . . ?
H13A O13W H13B 119.1(15) . . ?

_refine_diff_density_max         2.856
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.165


# start Validation Reply Form
_vrf_PLAT220_Q-0981_a            
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: This occurs because of the O2 atom on one of the carboxylate
acid groups is not bound to the Eu atom - it exists as the COOH group
(necessary for proper charge balance) and has greater flexibility for
thermal motion.
;
_vrf_PLAT242_Q-0981_a            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Eu1 Check 
RESPONSE: Eu is highly coordinated by oxygen, and metal centers typically
have smaller Ueq values than the ligands in MOF structures.
;
_vrf_PLAT420_Q-0981_a            
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check 
RESPONSE: There is extensive disordered solvent in the voids of the MOF.
These OH/H2O sites likely hydrogen bond to a disordered solvent molecules 
that could not be reliably modeled.  There is additionally a high level 
of uncertainty in assigning H atom positions on water molecules in MOFs 
that have heavy atoms such as Eu present, especially when those water 
molecules are themselves disordered.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_q-0880_a
_database_code_depnum_ccdc_archive 'CCDC 2156277'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Tb-MOF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 N2 O11.50 S4 Tb'
_chemical_formula_weight         1190.05

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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.6881(7)
_cell_length_b                   16.0699(10)
_cell_length_c                   19.7107(12)
_cell_angle_alpha                66.845(2)
_cell_angle_beta                 76.074(2)
_cell_angle_gamma                71.653(2)
_cell_volume                     3201.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9548
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      29.13

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1202
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.286
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143920
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17184
_reflns_number_gt                15470
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0954P)²+9.4107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17184
_refine_ls_number_parameters     802
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.05113(2) 0.11463(2) -0.00470(2) 0.01961(7) Uani 1 1 d . . . . .
S1 S 0.24622(9) 0.15109(9) 0.42944(7) 0.0334(2) Uani 1 1 d . . . . .
S2 S 0.51060(9) 0.09397(7) 0.41110(5) 0.02603(19) Uani 1 1 d . . . . .
S3 S 0.26795(8) 0.53564(6) 0.42138(5) 0.02253(17) Uani 1 1 d . . . . .
S4 S 0.53297(8) 0.47824(6) 0.41171(5) 0.02271(17) Uani 1 1 d . . . . .
O1 O 0.0489(4) 0.1829(4) 0.0785(3) 0.0638(13) Uani 1 1 d . . . . .
O2 O -0.0465(11) 0.3029(7) 0.0998(7) 0.204(6) Uani 1 1 d . U . . .
H2 H -0.078342 0.310224 0.063308 0.306 Uiso 1 1 calc R U . . .
O3 O 0.8036(3) -0.0260(2) 0.07298(17) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.8834(3) 0.0789(3) 0.0811(2) 0.0408(8) Uani 1 1 d . . . . .
O5 O 0.0632(3) 0.9110(3) 0.07152(17) 0.0403(8) Uani 1 1 d . . . . .
O6 O 0.1620(3) 0.9946(2) 0.08996(17) 0.0373(7) Uani 1 1 d . . . . .
O7 O 0.7636(3) 0.8219(3) 0.04544(18) 0.0400(8) Uani 1 1 d . . . . .
O8 O 0.8985(3) 0.7701(3) 0.1222(2) 0.0639(14) Uani 1 1 d . . . . .
O9W O -0.1103(6) 0.2617(4) -0.0214(4) 0.096(2) Uani 1 1 d . . . . .
H9A H -0.159410 0.315610 -0.037360 0.050 Uiso 1 1 d . U . . .
H9B H -0.143180 0.233100 -0.038836 0.050 Uiso 1 1 d . U . . .
C1 C 0.0325(7) 0.2313(6) 0.1127(5) 0.085(3) Uani 1 1 d . . . . .
C2 C 0.1025(6) 0.2069(5) 0.1738(4) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.1800(5) 0.1208(4) 0.1956(3) 0.0434(12) Uani 1 1 d . . . . .
H3 H 0.187836 0.078427 0.171064 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2481(5) 0.0937(4) 0.2530(3) 0.0403(10) Uani 1 1 d . . . . .
H4 H 0.300342 0.032750 0.268010 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2404(4) 0.1548(3) 0.2887(3) 0.0358(10) Uani 1 1 d . . . . .
C6 C 0.1622(7) 0.2430(6) 0.2656(5) 0.087(3) Uani 1 1 d . . . . .
H6 H 0.155566 0.286123 0.289113 0.105 Uiso 1 1 calc R U . . .
C7 C 0.0945(9) 0.2688(6) 0.2096(6) 0.107(4) Uani 1 1 d . . . . .
H7 H 0.041369 0.329390 0.194814 0.128 Uiso 1 1 calc R U . . .
C8 C 0.3185(4) 0.1318(3) 0.3455(2) 0.0296(8) Uani 1 1 d . . . . .
C9 C 0.4402(4) 0.1033(3) 0.3383(2) 0.0268(7) Uani 1 1 d . . . . .
C10 C 0.5268(3) 0.0854(3) 0.2740(2) 0.0252(7) Uani 1 1 d . . . . .
C11 C 0.5594(4) -0.0006(3) 0.2656(3) 0.0375(10) Uani 1 1 d . . . . .
H11 H 0.522270 -0.048702 0.299839 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6469(4) -0.0175(3) 0.2069(3) 0.0355(9) Uani 1 1 d . . . . .
H12 H 0.666518 -0.075879 0.199884 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7046(3) 0.0516(3) 0.1591(2) 0.0262(7) Uani 1 1 d . . . . .
C14 C 0.6735(5) 0.1366(3) 0.1686(3) 0.0383(10) Uani 1 1 d . . . . .
H14 H 0.714108 0.183580 0.136310 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5834(5) 0.1544(3) 0.2248(3) 0.0366(10) Uani 1 1 d . . . . .
H15 H 0.560253 0.214201 0.229639 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8057(4) 0.0328(3) 0.0988(2) 0.0287(8) Uani 1 1 d . . . . .
C17 C 0.3789(3) 0.1488(3) 0.4582(2) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.3809(3) 0.1895(2) 0.5055(2) 0.0225(7) Uani 1 1 d . . . . .
C19 C 0.4945(3) 0.1952(2) 0.5217(2) 0.0220(7) Uani 1 1 d . . . . .
C20 C 0.5972(4) 0.1201(3) 0.5358(2) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.595388 0.061413 0.535696 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7014(4) 0.1306(3) 0.5499(3) 0.0321(8) Uani 1 1 d . . . . .
H21 H 0.770846 0.079363 0.558944 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7048(4) 0.2155(3) 0.5508(2) 0.0310(8) Uani 1 1 d . . . . .
H22 H 0.776329 0.222245 0.560853 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6034(4) 0.2911(3) 0.5370(2) 0.0254(7) Uani 1 1 d . . . . .
H23 H 0.605787 0.349088 0.538168 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4986(3) 0.2822(2) 0.52164(19) 0.0204(6) Uani 1 1 d . . . . .
C25 C 0.3890(3) 0.3598(2) 0.50359(19) 0.0189(6) Uani 1 1 d . . . . .
C26 C 0.2732(3) 0.3322(2) 0.53519(19) 0.0199(6) Uani 1 1 d . . . . .
C27 C 0.2698(4) 0.2441(3) 0.5377(2) 0.0236(7) Uani 1 1 d . . . . .
C28 C 0.1640(4) 0.2129(3) 0.5695(2) 0.0317(9) Uani 1 1 d . . . . .
H28 H 0.161387 0.153715 0.570891 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0622(4) 0.2675(4) 0.5991(3) 0.0377(10) Uani 1 1 d . . . . .
H29 H -0.009444 0.245604 0.620764 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0658(4) 0.3539(3) 0.5967(3) 0.0334(9) Uani 1 1 d . . . . .
H30 H -0.003504 0.391152 0.617050 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1703(3) 0.3866(3) 0.5648(2) 0.0251(7) Uani 1 1 d . . . . .
H31 H 0.171649 0.446155 0.563215 0.030 Uiso 1 1 calc R U . . .
C32 C 0.3958(3) 0.4458(2) 0.45485(19) 0.0193(6) Uani 1 1 d . . . . .
C33 C 0.3496(3) 0.6031(2) 0.3433(2) 0.0215(6) Uani 1 1 d . . . . .
C34 C 0.4711(3) 0.5767(2) 0.3390(2) 0.0212(6) Uani 1 1 d . . . . .
C35 C 0.2806(3) 0.6859(3) 0.28948(19) 0.0219(7) Uani 1 1 d . . . . .
C36 C 0.3053(4) 0.7725(3) 0.2702(2) 0.0284(8) Uani 1 1 d . . . . .
H36 H 0.357350 0.779580 0.296805 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2540(4) 0.8481(3) 0.2124(2) 0.0274(8) Uani 1 1 d . . . . .
H37 H 0.272432 0.906572 0.198806 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1761(3) 0.8392(3) 0.1741(2) 0.0241(7) Uani 1 1 d . . . . .
C39 C 0.1443(4) 0.7543(3) 0.1964(2) 0.0285(8) Uani 1 1 d . . . . .
H39 H 0.087014 0.748774 0.172471 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1969(3) 0.6787(3) 0.2537(2) 0.0250(7) Uani 1 1 d . . . . .
H40 H 0.175608 0.620988 0.268749 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1301(4) 0.9194(3) 0.1076(2) 0.0296(8) Uani 1 1 d . . . . .
C42 C 0.5582(3) 0.6234(3) 0.2796(2) 0.0245(7) Uani 1 1 d . . . . .
C43 C 0.5464(4) 0.6496(4) 0.2047(2) 0.0362(10) Uani 1 1 d . . . . .
H43 H 0.485581 0.633384 0.191335 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6233(4) 0.6992(4) 0.1497(2) 0.0375(10) Uani 1 1 d . . . . .
H44 H 0.612714 0.719200 0.098939 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7157(4) 0.7197(3) 0.1685(2) 0.0299(8) Uani 1 1 d . . . . .
C46 C 0.7302(4) 0.6912(3) 0.2423(3) 0.0361(10) Uani 1 1 d . . . . .
H46 H 0.794453 0.704107 0.255164 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6515(4) 0.6439(3) 0.2977(2) 0.0326(9) Uani 1 1 d . . . . .
H47 H 0.661395 0.625412 0.348454 0.039 Uiso 1 1 calc R U . . .
C48 C 0.7979(4) 0.7736(3) 0.1086(3) 0.0351(9) Uani 1 1 d . . . . .
N49 N -0.0796(7) 0.0357(8) 0.3410(6) 0.057(3) Uani 0.5 1 d . . P A 1
C50 C -0.0667(12) 0.0007(9) 0.2832(8) 0.060(3) Uani 0.5 1 d . . P A 1
H50A H -0.113852 0.047865 0.243821 0.089 Uiso 0.5 1 calc R U P A 1
H50B H 0.019310 -0.013995 0.262567 0.089 Uiso 0.5 1 calc R U P A 1
H50C H -0.096605 -0.056036 0.303107 0.089 Uiso 0.5 1 calc R U P A 1
C51 C -0.1527(14) 0.1305(14) 0.3342(12) 0.089(5) Uani 0.5 1 d . . P A 1
H51A H -0.187263 0.159147 0.287195 0.134 Uiso 0.5 1 calc R U P A 1
H51B H -0.218706 0.127996 0.375903 0.134 Uiso 0.5 1 calc R U P A 1
H51C H -0.101237 0.167853 0.334885 0.134 Uiso 0.5 1 calc R U P A 1
C52 C -0.0339(15) -0.0024(11) 0.4026(10) 0.076(4) Uani 0.5 1 d D U P A 1
H52 H -0.044536 0.034181 0.432579 0.091 Uiso 0.5 1 calc R U P A 1
O53 O 0.0227(9) -0.0839(9) 0.4238(8) 0.093(4) Uani 0.5 1 d D U P A 1
N54 N -0.0442(7) 0.4060(6) 0.3596(5) 0.0377(18) Uani 0.5 1 d . . P B 2
C55 C -0.1081(16) 0.3479(12) 0.4080(11) 0.086(5) Uani 0.5 1 d . U P B 2
H55A H -0.174169 0.348728 0.384983 0.129 Uiso 0.5 1 calc R U P B 2
H55B H -0.055230 0.284590 0.423471 0.129 Uiso 0.5 1 calc R U P B 2
H55C H -0.142348 0.367143 0.451618 0.129 Uiso 0.5 1 calc R U P B 2
C57 C -0.0351(15) 0.4684(11) 0.2878(9) 0.071(4) Uani 0.5 1 d D U P B 2
H57 H -0.094957 0.476401 0.259123 0.085 Uiso 0.5 1 calc R U P B 2
C56 C 0.0505(11) 0.4120(8) 0.3838(9) 0.064(3) Uani 0.5 1 d D U P B 2
H56A H 0.091672 0.456817 0.343790 0.096 Uiso 0.5 1 calc R U P B 2
H56B H 0.020745 0.433146 0.426718 0.096 Uiso 0.5 1 calc R U P B 2
H56C H 0.107863 0.350592 0.398571 0.096 Uiso 0.5 1 calc R U P B 2
O58 O 0.0387(19) 0.5142(13) 0.2565(12) 0.158(7) Uani 0.5 1 d D U P B 2
N59 N -0.4885(15) 0.2802(9) 0.0186(6) 0.072(4) Uani 0.5 1 d . . P C 3
C60 C -0.5917(12) 0.2415(14) 0.0625(7) 0.073(5) Uani 0.5 1 d . . P C 3
H60A H -0.589535 0.186801 0.051170 0.109 Uiso 0.5 1 calc R U P C 3
H60B H -0.587006 0.222891 0.115650 0.109 Uiso 0.5 1 calc R U P C 3
H60C H -0.667757 0.288768 0.050147 0.109 Uiso 0.5 1 calc R U P C 3
C62 C -0.3946(12) 0.2352(9) -0.0182(6) 0.053(3) Uani 0.5 1 d D . P C 3
H62 H -0.322846 0.257102 -0.039294 0.063 Uiso 0.5 1 calc R U P C 3
C61 C -0.463(3) 0.3547(19) 0.0202(15) 0.131(9) Uani 0.5 1 d . U P C 3
H61A H -0.532926 0.387127 0.047328 0.196 Uiso 0.5 1 calc R U P C 3
H61B H -0.391508 0.334741 0.045283 0.196 Uiso 0.5 1 calc R U P C 3
H61C H -0.447578 0.397005 -0.030826 0.196 Uiso 0.5 1 calc R U P C 3
O63 O -0.4044(12) 0.1669(10) -0.0235(8) 0.095(4) Uani 0.5 1 d D . P C 3
O10W O 0.5311(9) 1.0141(9) -0.0681(6) 0.029(2) Uani 0.25 1 d . . P D -1
H10A H 0.532701 1.025703 -0.119300 0.050 Uiso 0.25 1 d . U P E -1
H10B H 0.490580 0.980680 -0.030500 0.050 Uiso 0.25 1 d . U P F -1
O11W O 0.4311(10) 1.0077(11) -0.0087(8) 0.042(3) Uani 0.25 1 d . . P G -2
H11B H 0.444699 0.977079 -0.038390 0.050 Uiso 0.25 1 d . U P H -2
H11A H 0.489140 0.994320 0.015821 0.050 Uiso 0.25 1 d . U P I -2
C65B C 0.529(3) 0.441(2) 0.1755(18) 0.070(3) Uani 0.25 1 d D U P J 4
H65A H 0.546857 0.472434 0.121785 0.105 Uiso 0.25 1 calc R U P J 4
H65B H 0.478233 0.398027 0.184314 0.105 Uiso 0.25 1 calc R U P J 4
H65C H 0.485472 0.486908 0.199493 0.105 Uiso 0.25 1 calc R U P J 4
O68B O 0.5010(17) 0.3501(12) 0.3092(10) 0.057(2) Uani 0.25 1 d D U P J 4
C66B C 0.760(2) 0.383(2) 0.1600(18) 0.073(4) Uani 0.25 1 d D U P J 4
H66A H 0.821960 0.343847 0.192898 0.109 Uiso 0.25 1 calc R U P J 4
H66B H 0.764315 0.355473 0.122846 0.109 Uiso 0.25 1 calc R U P J 4
H66C H 0.774661 0.445712 0.134654 0.109 Uiso 0.25 1 calc R U P J 4
C67B C 0.604(2) 0.346(2) 0.2819(14) 0.070(3) Uani 0.25 1 d D U P J 4
H67B H 0.666034 0.313002 0.312865 0.084 Uiso 0.25 1 calc R U P J 4
N64B N 0.637(2) 0.3901(18) 0.2049(13) 0.072(3) Uani 0.25 1 d D U P J 4
C65A C 0.393(2) 0.3713(17) 0.3043(13) 0.053(3) Uani 0.25 1 d D U P K 5
H65D H 0.314587 0.396999 0.284499 0.079 Uiso 0.25 1 calc R U P K 5
H65E H 0.409057 0.302994 0.324823 0.079 Uiso 0.25 1 calc R U P K 5
H65F H 0.388879 0.395218 0.343678 0.079 Uiso 0.25 1 calc R U P K 5
C67A C 0.6021(19) 0.374(2) 0.257(2) 0.071(3) Uani 0.25 1 d D U P K 5
H67A H 0.597386 0.345629 0.309444 0.085 Uiso 0.25 1 calc R U P K 5
N64A N 0.4850(18) 0.3978(16) 0.2474(12) 0.068(2) Uani 0.25 1 d D U P K 5
C66A C 0.417(3) 0.463(2) 0.1887(16) 0.073(4) Uani 0.25 1 d D U P K 5
H66D H 0.331559 0.460177 0.203004 0.109 Uiso 0.25 1 calc R U P K 5
H66E H 0.423054 0.525915 0.179375 0.109 Uiso 0.25 1 calc R U P K 5
H66F H 0.449697 0.446932 0.143453 0.109 Uiso 0.25 1 calc R U P K 5
O68A O 0.711(2) 0.3657(17) 0.2385(14) 0.082(3) Uani 0.25 1 d D U P K 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.296(4) . ?
Tb1 O5 2.304(3) 2_565 ?
Tb1 O4 2.320(3) 1_455 ?
Tb1 O3 2.368(3) 2_655 ?
Tb1 O6 2.375(3) 1_545 ?
Tb1 O8 2.408(3) 2_665 ?
Tb1 O9W 2.476(5) . ?
Tb1 O7 2.506(3) 2_665 ?
S1 C17 1.760(4) . ?
S1 C8 1.765(4) . ?
S2 C9 1.755(4) . ?
S2 C17 1.764(4) . ?
S3 C33 1.757(4) . ?
S3 C32 1.767(3) . ?
S4 C34 1.754(4) . ?
S4 C32 1.756(4) . ?
O1 C1 1.163(7) . ?
O2 C1 1.207(10) . ?
O2 H2 0.8400 . ?
O3 C16 1.244(5) . ?
O4 C16 1.250(5) . ?
O5 C41 1.243(5) . ?
O6 C41 1.269(6) . ?
O7 C48 1.264(6) . ?
O8 C48 1.246(6) . ?
O9W H9A 0.860(5) . ?
O9W H9B 0.880(7) . ?
C1 C2 1.474(8) . ?
C2 C3 1.360(8) . ?
C2 C7 1.399(7) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(8) . ?
C5 C8 1.475(6) . ?
C6 C7 1.368(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.340(6) . ?
C9 C10 1.484(5) . ?
C10 C11 1.378(6) . ?
C10 C15 1.383(6) . ?
C11 C12 1.400(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(6) . ?
C13 C16 1.512(5) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.340(5) . ?
C18 C19 1.475(5) . ?
C18 C27 1.478(5) . ?
C19 C20 1.400(5) . ?
C19 C24 1.414(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.479(5) . ?
C25 C32 1.351(5) . ?
C25 C26 1.474(5) . ?
C26 C31 1.398(5) . ?
C26 C27 1.409(5) . ?
C27 C28 1.394(5) . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.340(5) . ?
C33 C35 1.474(5) . ?
C34 C42 1.479(5) . ?
C35 C40 1.392(5) . ?
C35 C36 1.396(5) . ?
C36 C37 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(6) . ?
C38 C41 1.499(5) . ?
C39 C40 1.384(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C47 1.390(5) . ?
C42 C43 1.397(6) . ?
C43 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(6) . ?
C45 C48 1.498(5) . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
N49 C52 1.286(19) . ?
N49 C50 1.418(19) . ?
N49 C51 1.46(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O53 1.218(15) . ?
C52 H52 0.9500 . ?
N54 C55 1.317(17) . ?
N54 C56 1.350(15) . ?
N54 C57 1.377(18) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 O58 1.206(15) . ?
C57 H57 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N59 C61 1.33(3) . ?
N59 C62 1.336(19) . ?
N59 C60 1.46(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 O63 1.186(14) . ?
C62 H62 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O10W H10A 0.948(11) . ?
O10W H10B 0.860(11) . ?
O11W H11B 0.861(17) . ?
O11W H11A 0.851(13) . ?
C65B N64B 1.386(18) . ?
C65B H65A 0.9800 . ?
C65B H65B 0.9800 . ?
C65B H65C 0.9800 . ?
O68B C67B 1.184(18) . ?
C66B N64B 1.495(18) . ?
C66B H66A 0.9800 . ?
C66B H66B 0.9800 . ?
C66B H66C 0.9800 . ?
C67B N64B 1.413(18) . ?
C67B H67B 0.9500 . ?
C65A N64A 1.392(18) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C67A O68A 1.219(18) . ?
C67A N64A 1.338(18) . ?
C67A H67A 0.9500 . ?
N64A C66A 1.424(18) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O5 146.04(15) . 2_565 ?
O1 Tb1 O4 78.12(15) . 1_455 ?
O5 Tb1 O4 76.75(12) 2_565 1_455 ?
O1 Tb1 O3 137.95(15) . 2_655 ?
O5 Tb1 O3 76.01(12) 2_565 2_655 ?
O4 Tb1 O3 130.01(12) 1_455 2_655 ?
O1 Tb1 O6 74.76(17) . 1_545 ?
O5 Tb1 O6 124.08(13) 2_565 1_545 ?
O4 Tb1 O6 83.54(13) 1_455 1_545 ?
O3 Tb1 O6 78.27(12) 2_655 1_545 ?
O1 Tb1 O8 101.99(19) . 2_665 ?
O5 Tb1 O8 83.61(14) 2_565 2_665 ?
O4 Tb1 O8 140.28(14) 1_455 2_665 ?
O3 Tb1 O8 75.96(15) 2_655 2_665 ?
O6 Tb1 O8 135.42(12) 1_545 2_665 ?
O1 Tb1 O9W 68.6(2) . . ?
O5 Tb1 O9W 82.3(2) 2_565 . ?
O4 Tb1 O9W 72.76(19) 1_455 . ?
O3 Tb1 O9W 141.8(2) 2_655 . ?
O6 Tb1 O9W 139.5(2) 1_545 . ?
O8 Tb1 O9W 70.6(2) 2_665 . ?
O1 Tb1 O7 73.27(14) . 2_665 ?
O5 Tb1 O7 131.02(11) 2_565 2_665 ?
O4 Tb1 O7 151.08(12) 1_455 2_665 ?
O3 Tb1 O7 72.76(12) 2_655 2_665 ?
O6 Tb1 O7 84.97(12) 1_545 2_665 ?
O8 Tb1 O7 52.88(12) 2_665 2_665 ?
O9W Tb1 O7 100.13(18) . 2_665 ?
O1 Tb1 C48 88.73(16) . 2_665 ?
O5 Tb1 C48 106.89(13) 2_565 2_665 ?
O4 Tb1 C48 157.90(14) 1_455 2_665 ?
O3 Tb1 C48 71.13(13) 2_655 2_665 ?
O6 Tb1 C48 110.28(13) 1_545 2_665 ?
O8 Tb1 C48 26.20(13) 2_665 2_665 ?
O9W Tb1 C48 85.97(18) . 2_665 ?
O7 Tb1 C48 26.74(13) 2_665 2_665 ?
O5 Tb1 H9B 62.14(10) 2_565 . ?
O4 Tb1 H9B 66.95(10) 1_455 . ?
O3 Tb1 H9B 129.92(8) 2_655 . ?
O6 Tb1 H9B 148.11(9) 1_545 . ?
O8 Tb1 H9B 73.36(9) 2_665 . ?
O7 Tb1 H9B 115.03(9) 2_665 . ?
C48 Tb1 H9B 94.99(9) 2_665 . ?
C17 S1 C8 96.05(19) . . ?
C9 S2 C17 96.10(19) . . ?
C33 S3 C32 96.02(17) . . ?
C34 S4 C32 96.25(17) . . ?
C1 O1 Tb1 167.3(6) . . ?
C1 O2 H2 109.5 . . ?
C16 O3 Tb1 134.9(3) . 2_655 ?
C16 O4 Tb1 142.8(3) . 1_655 ?
C41 O5 Tb1 175.9(3) . 2_565 ?
C41 O6 Tb1 109.7(3) . 1_565 ?
C48 O7 Tb1 90.1(3) . 2_665 ?
C48 O8 Tb1 95.2(3) . 2_665 ?
O1 C1 O2 119.7(7) . . ?
O1 C1 C2 122.3(6) . . ?
O2 C1 C2 118.0(6) . . ?
C3 C2 C7 118.4(5) . . ?
C3 C2 C1 118.6(5) . . ?
C7 C2 C1 123.0(6) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C8 122.3(4) . . ?
C6 C5 C8 119.6(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C5 126.8(4) . . ?
C9 C8 S1 116.0(3) . . ?
C5 C8 S1 117.1(3) . . ?
C8 C9 C10 129.0(4) . . ?
C8 C9 S2 116.9(3) . . ?
C10 C9 S2 113.9(3) . . ?
C11 C10 C15 119.3(4) . . ?
C11 C10 C9 121.6(4) . . ?
C15 C10 C9 118.9(4) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 C16 119.6(4) . . ?
C12 C13 C16 120.5(4) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.3(4) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O3 C16 O4 127.6(4) . . ?
O3 C16 C13 117.8(4) . . ?
O4 C16 C13 114.6(4) . . ?
C18 C17 S1 124.7(3) . . ?
C18 C17 S2 123.9(3) . . ?
S1 C17 S2 111.2(2) . . ?
C17 C18 C19 123.0(3) . . ?
C17 C18 C27 122.8(4) . . ?
C19 C18 C27 113.7(3) . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 C18 123.6(3) . . ?
C24 C19 C18 117.3(3) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 C25 123.7(3) . . ?
C19 C24 C25 116.7(3) . . ?
C32 C25 C26 123.1(3) . . ?
C32 C25 C24 122.1(3) . . ?
C26 C25 C24 114.3(3) . . ?
C31 C26 C27 119.2(3) . . ?
C31 C26 C25 123.6(3) . . ?
C27 C26 C25 117.1(3) . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 C18 123.3(3) . . ?
C26 C27 C18 117.1(3) . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C25 C32 S4 124.0(3) . . ?
C25 C32 S3 123.7(3) . . ?
S4 C32 S3 112.07(19) . . ?
C34 C33 C35 125.0(3) . . ?
C34 C33 S3 116.7(3) . . ?
C35 C33 S3 118.3(3) . . ?
C33 C34 C42 126.4(3) . . ?
C33 C34 S4 116.9(3) . . ?
C42 C34 S4 116.7(3) . . ?
C40 C35 C36 119.1(3) . . ?
C40 C35 C33 121.4(3) . . ?
C36 C35 C33 119.4(3) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 C41 119.6(4) . . ?
C39 C38 C41 120.6(3) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C35 120.9(4) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
O5 C41 O6 122.2(4) . . ?
O5 C41 C38 120.0(4) . . ?
O6 C41 C38 117.8(4) . . ?
C47 C42 C43 119.0(4) . . ?
C47 C42 C34 120.3(3) . . ?
C43 C42 C34 120.7(3) . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 C48 120.4(4) . . ?
C44 C45 C48 119.8(4) . . ?
C45 C46 C47 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 120.5(4) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
O8 C48 O7 121.5(4) . . ?
O8 C48 C45 119.3(4) . . ?
O7 C48 C45 119.2(4) . . ?
O8 C48 Tb1 58.6(2) . 2_665 ?
O7 C48 Tb1 63.1(2) . 2_665 ?
C45 C48 Tb1 174.5(4) . 2_665 ?
C52 N49 C50 130.2(13) . . ?
C52 N49 C51 109.9(15) . . ?
C50 N49 C51 119.8(12) . . ?
N49 C50 H50A 109.5 . . ?
N49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N49 C51 H51A 109.5 . . ?
N49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O53 C52 N49 122.3(17) . . ?
O53 C52 H52 118.9 . . ?
N49 C52 H52 118.9 . . ?
C55 N54 C56 116.0(14) . . ?
C55 N54 C57 143.5(14) . . ?
C56 N54 C57 100.5(12) . . ?
N54 C55 H55A 109.5 . . ?
N54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O58 C57 N54 128.7(19) . . ?
O58 C57 H57 115.7 . . ?
N54 C57 H57 115.7 . . ?
N54 C56 H56A 109.5 . . ?
N54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 N59 C62 110.2(19) . . ?
C61 N59 C60 125.5(18) . . ?
C62 N59 C60 123.3(13) . . ?
N59 C60 H60A 109.5 . . ?
N59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O63 C62 N59 117.3(14) . . ?
O63 C62 H62 121.3 . . ?
N59 C62 H62 121.3 . . ?
N59 C61 H61A 109.5 . . ?
N59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H10A O10W H10B 128.0(14) . . ?
H11B O11W H11A 114.7(15) . . ?
N64B C65B H65A 109.5 . . ?
N64B C65B H65B 109.5 . . ?
H65A C65B H65B 109.5 . . ?
N64B C65B H65C 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
N64B C66B H66A 109.5 . . ?
N64B C66B H66B 109.5 . . ?
H66A C66B H66B 109.5 . . ?
N64B C66B H66C 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
O68B C67B N64B 122(3) . . ?
O68B C67B H67B 118.8 . . ?
N64B C67B H67B 118.8 . . ?
C65B N64B C67B 106(2) . . ?
C65B N64B C66B 124(3) . . ?
C67B N64B C66B 129(2) . . ?
N64A C65A H65D 109.5 . . ?
N64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
N64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O68A C67A N64A 157(4) . . ?
O68A C67A H67A 101.5 . . ?
N64A C67A H67A 101.5 . . ?
C67A N64A C65A 124(2) . . ?
C67A N64A C66A 134(3) . . ?
C65A N64A C66A 101(2) . . ?
N64A C66A H66D 109.5 . . ?
N64A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
N64A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?

_refine_diff_density_max         2.750
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.166


# start Validation Reply Form
_vrf_PLAT220_q-0880_a            
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: This occurs because of the O2 atom on one of the carboxylate
acid groups is not bound to the Tb atom - it exists as the COOH group
(necessary for proper charge balance) and has greater flexibility for
thermal motion.
;
_vrf_PLAT242_q-0880_a            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Tb1 Check 
RESPONSE: Tb is highly coordinated by oxygen, and metal centers typically
have smaller Ueq values than the ligands in MOF structures.
;
_vrf_PLAT420_q-0880_a            
;
PROBLEM: D-H Without Acceptor       O9W      --H9A      .     Please Check 
RESPONSE: There is extensive disordered solvent in the voids of the MOF.
O9W is a coordinated water atom, and the H9A atom in question probably
does hydrogen bond to a disordered solvent molecule that could not be
reliably modeled.  There is additionally a high level of uncertainty 
in assigning H atom positions on water molecules in MOFs that have heavy
atoms such as Tb present.
;
_vrf_PLAT601_q-0880_a            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        191 Ang**3
RESPONSE: Any solvent molecule that could be reliably modeled, even 
using a disordered model was modeled.  Compared to the overall size of 
the voids, this is a rather small volume, and does not change the 
structural information of interest about the MOF.
;
# end Validation Reply Form
