# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_R-Eu
_database_code_depnum_ccdc_archive 'CCDC 2379931'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Eu O8, Cl O4'
_chemical_formula_sum            'C18 H22 Cl Eu O12'
_chemical_formula_weight         617.76
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.2461(2)
_cell_length_b                   18.7509(5)
_cell_length_c                   19.0329(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2229.13(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8626
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      77.1320
_cell_measurement_theta_min      3.2820
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    21.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12000
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.784
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  22.00   0.50    0.05    --  -49.58  62.00-105.00  172
  2  ω    -23.00  24.00   0.50    0.05    --  -49.58  19.00   0.00   94
  3  ω    -23.00  24.00   0.50    0.05    --  -49.58  19.00  30.00   94
  4  ω    -81.00 -32.00   0.50    0.06    -- -104.50  69.00 112.00   98
  5  ω    -62.00 -32.00   0.50    0.06    -- -104.50  57.00  90.00   60
  6  ω    -62.00 -32.00   0.50    0.06    -- -104.50  57.00  60.00   60
  7  ω    -62.00 -32.00   0.50    0.06    -- -104.50  57.00 -30.00   60
  8  ω    -62.00 -32.00   0.50    0.06    -- -104.50  57.00-150.00   60
  9  ω     42.00  90.00   0.50    0.05    --   49.58  38.00-120.00   96
 10  ω     92.00 178.00   0.50    0.06    --  106.85  62.00-105.00  172
 11  ω     42.00 121.00   0.50    0.05    --   49.58  38.00 -30.00  158
 12  ω     35.00 106.00   0.50    0.06    --  106.85 -94.00-117.00  142
 13  ω     35.00  69.00   0.50    0.06    --  106.85 -57.00 -90.00   68
 14  ω     35.00  69.00   0.50    0.06    --  106.85 -57.00 -60.00   68
 15  ω     35.00  88.00   0.50    0.06    --  106.85 -69.00 -20.00  106
 16  ω     35.00  69.00   0.50    0.06    --  106.85 -57.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1056129000
_diffrn_orient_matrix_UB_12      0.0446999000
_diffrn_orient_matrix_UB_13      0.0584833000
_diffrn_orient_matrix_UB_21      -0.2032149000
_diffrn_orient_matrix_UB_22      0.0461973000
_diffrn_orient_matrix_UB_23      0.0052101000
_diffrn_orient_matrix_UB_31      -0.0911013000
_diffrn_orient_matrix_UB_32      -0.0512035000
_diffrn_orient_matrix_UB_33      0.0557628000
_diffrn_oxdiff_digest_frames     
;
0153d2a09829c391b598a501c1559423e400109577c
;
_diffrn_oxdiff_digest_hkl        
;
018245f95d311ce8e2384acd24889bda67efd3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                3895
_reflns_number_total             4229
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.316
_refine_diff_density_min         -3.206
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details 
;
 Flack x determined using 1320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C5-C17 = C18-C17 = C18-C15 = C15-C13 = C3-C13 = C5-C3 = C2-C1 = C7-C1 = C7-C4
 = C4-C14 = C14-C12 = C2-C12
 1.38 with sigma of 0.0002
 C8-C1 = C8-C6 = C3-C10 = C16-C10
 1.5 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Fixed Sof: O10(0.5) O11(0.5) O12(0.5) O13(0.5) O14(0.5) O15(0.5)
5.a Riding coordinates:
 O6(H6A,H6B)
5.b Rotating group:
 O5(H5A,H5B)
5.c Ternary CH refined with riding coordinates:
 C8(H8), C10(H10)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.42540(12) 0.78372(4) 0.64190(3) 0.0118(3) Uani 1 1 d . U . . .
Cl1 Cl 0.1362(6) 0.53129(19) 0.8004(2) 0.0324(8) Uani 1 1 d . U . . .
O1 O 1.0100(14) 0.6338(5) 0.4568(4) 0.0172(18) Uani 1 1 d . U . . .
O2 O 0.1047(14) 0.7808(5) 0.7036(5) 0.0223(19) Uani 1 1 d . U . . .
O3 O -0.4259(15) 0.7525(5) 0.7608(4) 0.0199(18) Uani 1 1 d . U . . .
O4 O 0.6281(17) 0.7110(6) 0.5692(5) 0.028(2) Uani 1 1 d . U . . .
O5 O 0.3823(17) 0.9017(5) 0.6902(5) 0.025(2) Uani 1 1 d . U . . .
H5A H 0.249352 0.907892 0.702774 0.038 Uiso 1 1 d GR . . . .
H5B H 0.403195 0.933395 0.657296 0.038 Uiso 1 1 d GR . . . .
O6 O 0.3376(17) 0.6564(5) 0.6571(5) 0.024(2) Uani 1 1 d . U . . .
H6A H 0.428930 0.630552 0.633579 0.036 Uiso 1 1 d R . . . .
H6B H 0.214580 0.647342 0.637409 0.036 Uiso 1 1 d R . . . .
O7 O 0.080(2) 0.5926(5) 0.7586(6) 0.037(3) Uani 1 1 d . U . . .
O8 O -0.2142(14) 0.8159(5) 0.6650(4) 0.0186(19) Uani 1 1 d . U . . .
O9 O 0.6938(14) 0.7222(5) 0.4554(5) 0.0191(19) Uani 1 1 d . U . . .
C1 C -0.1258(16) 0.7732(3) 0.8396(3) 0.016(2) Uani 1 1 d D U . . .
C2 C -0.121(2) 0.8455(3) 0.8531(4) 0.026(3) Uani 1 1 d D U . . .
H2 H -0.160937 0.878110 0.817300 0.032 Uiso 1 1 calc R . . . .
C3 C 0.7967(15) 0.5709(3) 0.5457(3) 0.022(3) Uani 1 1 d D U . . .
C4 C 0.0052(19) 0.7512(3) 0.9570(4) 0.024(3) Uani 1 1 d D U . . .
H4 H 0.051164 0.718662 0.992136 0.028 Uiso 1 1 calc R . . . .
C5 C 0.7026(15) 0.5253(4) 0.4979(4) 0.032(3) Uani 1 1 d D U . . .
H5 H 0.712928 0.535351 0.449060 0.039 Uiso 1 1 calc R . . . .
C6 C -0.0978(16) 0.7830(5) 0.7080(4) 0.017(2) Uani 1 1 d D U . . .
C7 C -0.0634(18) 0.7271(4) 0.8923(3) 0.026(3) Uani 1 1 d D U . . .
H7 H -0.067672 0.677162 0.883768 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1976(15) 0.7456(5) 0.7695(2) 0.014(2) Uani 1 1 d D U . . .
H8 H -0.160100 0.693873 0.766622 0.017 Uiso 1 1 calc R . . . .
C9 C -0.548(3) 0.7141(10) 0.8151(7) 0.036(4) Uani 1 1 d . U . . .
H9A H -0.701139 0.722923 0.808573 0.054 Uiso 1 1 calc GR . . . .
H9B H -0.503999 0.730886 0.861702 0.054 Uiso 1 1 calc GR . . . .
H9C H -0.519398 0.662824 0.811222 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.8988(11) 0.6395(3) 0.5229(5) 0.015(2) Uani 1 1 d D U . . .
H10 H 1.001851 0.655463 0.559925 0.018 Uiso 1 1 calc R . . . .
C11 C 1.208(2) 0.5934(8) 0.4655(8) 0.028(3) Uani 1 1 d . U . . .
H11A H 1.285120 0.591597 0.420572 0.042 Uiso 1 1 calc GR . . . .
H11B H 1.174723 0.544776 0.480818 0.042 Uiso 1 1 calc GR . . . .
H11C H 1.298488 0.616695 0.500817 0.042 Uiso 1 1 calc GR . . . .
C12 C -0.058(2) 0.8709(4) 0.9179(3) 0.031(3) Uani 1 1 d D U . . .
H12 H -0.057631 0.920767 0.926945 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7792(19) 0.5552(4) 0.6163(3) 0.039(4) Uani 1 1 d D U . . .
H13 H 0.844484 0.585979 0.649706 0.047 Uiso 1 1 calc R . . . .
C14 C 0.005(2) 0.8237(3) 0.9695(4) 0.034(4) Uani 1 1 d D U . . .
H14 H 0.049502 0.841255 1.014054 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6692(17) 0.4959(4) 0.6396(5) 0.058(5) Uani 1 1 d D U . . .
H15 H 0.654358 0.486843 0.688510 0.070 Uiso 1 1 calc R . . . .
C16 C 0.7286(13) 0.6952(4) 0.5140(6) 0.017(2) Uani 1 1 d D U . . .
C17 C 0.5936(19) 0.4654(4) 0.5201(3) 0.052(5) Uani 1 1 d D U . . .
H17 H 0.527320 0.434839 0.486737 0.062 Uiso 1 1 calc R . . . .
C18 C 0.581(2) 0.4501(6) 0.5909(3) 0.065(7) Uani 1 1 d D U . . .
H18 H 0.511592 0.407737 0.606089 0.079 Uiso 1 1 calc R . . . .
O10 O 0.252(5) 0.5560(15) 0.8658(12) 0.052(7) Uani 0.5 1 d . U P A 1
O11 O 0.054(7) 0.5439(17) 0.8663(15) 0.070(9) Uani 0.5 1 d . U P A 2
O12 O 0.353(4) 0.5197(13) 0.795(2) 0.061(9) Uani 0.5 1 d . U P A 2
O13 O 0.290(6) 0.4881(17) 0.7639(15) 0.052(7) Uani 0.5 1 d . U P A 1
O14 O -0.040(5) 0.4931(18) 0.8217(15) 0.059(8) Uani 0.5 1 d . U P A 1
O15 O 0.017(5) 0.4657(13) 0.7734(18) 0.059(8) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.490(9) 4_466 ?
Eu1 O2 2.322(9) . ?
Eu1 O3 2.515(8) 1_655 ?
Eu1 O4 2.319(10) . ?
Eu1 O5 2.411(9) . ?
Eu1 O6 2.467(10) . ?
Eu1 O8 2.372(9) 1_655 ?
Eu1 O9 2.352(8) 4_466 ?
Eu1 C6 3.233(11) 1_655 ?
Eu1 C16 3.236(12) 4_466 ?
Cl1 O7 1.442(11) . ?
Cl1 O10 1.51(3) . ?
Cl1 O11 1.37(3) . ?
Cl1 O12 1.37(3) . ?
Cl1 O13 1.43(3) . ?
Cl1 O14 1.37(3) . ?
Cl1 O15 1.53(2) . ?
O1 C10 1.442(12) . ?
O1 C11 1.462(17) . ?
O2 C6 1.268(13) . ?
O3 C8 1.441(13) . ?
O3 C9 1.473(16) . ?
O4 C16 1.258(15) . ?
O8 C6 1.257(13) . ?
O9 C16 1.245(14) . ?
C1 C2 1.3800(3) . ?
C1 C7 1.3800(3) . ?
C1 C8 1.5000(3) . ?
C2 C12 1.3800(3) . ?
C3 C5 1.3800(3) . ?
C3 C10 1.5000(3) . ?
C3 C13 1.3800(3) . ?
C4 C7 1.3800(3) . ?
C4 C14 1.3800(3) . ?
C5 C17 1.3800(3) . ?
C6 C8 1.5000(3) . ?
C10 C16 1.5000(3) . ?
C12 C14 1.3800(3) . ?
C13 C15 1.3800(3) . ?
C15 C18 1.3800(3) . ?
C17 C18 1.3800(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 138.1(3) 4_466 1_655 ?
O1 Eu1 C6 95.8(2) 4_466 1_655 ?
O1 Eu1 C16 46.6(2) 4_466 4_466 ?
O2 Eu1 O1 125.4(3) . 4_466 ?
O2 Eu1 O3 81.9(3) . 1_655 ?
O2 Eu1 O5 74.5(4) . . ?
O2 Eu1 O6 74.1(3) . . ?
O2 Eu1 O8 137.0(3) . 1_655 ?
O2 Eu1 O9 82.3(3) . 4_466 ?
O2 Eu1 C6 126.7(2) . 1_655 ?
O2 Eu1 C16 98.0(3) . 4_466 ?
O3 Eu1 C6 46.3(2) 1_655 1_655 ?
O3 Eu1 C16 173.6(3) 1_655 4_466 ?
O4 Eu1 O1 78.4(3) . 4_466 ?
O4 Eu1 O2 139.3(4) . . ?
O4 Eu1 O3 101.4(3) . 1_655 ?
O4 Eu1 O5 145.9(3) . . ?
O4 Eu1 O6 67.8(3) . . ?
O4 Eu1 O8 75.1(3) . 1_655 ?
O4 Eu1 O9 80.7(4) . 4_466 ?
O4 Eu1 C6 74.1(3) . 1_655 ?
O4 Eu1 C16 74.5(3) . 4_466 ?
O5 Eu1 O1 75.0(3) . 4_466 ?
O5 Eu1 O3 84.9(3) . 1_655 ?
O5 Eu1 O6 145.0(3) . . ?
O5 Eu1 C6 87.6(3) . 1_655 ?
O5 Eu1 C16 101.3(3) . 4_466 ?
O6 Eu1 O1 137.5(3) . 4_466 ?
O6 Eu1 O3 75.6(3) . 1_655 ?
O6 Eu1 C6 98.9(3) . 1_655 ?
O6 Eu1 C16 98.1(3) . 4_466 ?
O8 Eu1 O1 77.3(3) 1_655 4_466 ?
O8 Eu1 O3 62.7(3) 1_655 1_655 ?
O8 Eu1 O5 78.6(3) 1_655 . ?
O8 Eu1 O6 115.8(3) 1_655 . ?
O8 Eu1 C6 19.0(3) 1_655 1_655 ?
O8 Eu1 C16 119.9(2) 1_655 4_466 ?
O9 Eu1 O1 64.3(3) 4_466 4_466 ?
O9 Eu1 O3 157.6(3) 4_466 1_655 ?
O9 Eu1 O5 105.9(3) 4_466 . ?
O9 Eu1 O6 84.8(3) 4_466 . ?
O9 Eu1 O8 137.9(3) 4_466 1_655 ?
O9 Eu1 C6 150.8(3) 4_466 1_655 ?
O9 Eu1 C16 18.3(2) 4_466 4_466 ?
C6 Eu1 C16 135.00(19) 1_655 4_466 ?
O7 Cl1 O10 109.1(12) . . ?
O7 Cl1 O15 109.6(14) . . ?
O11 Cl1 O7 106.0(13) . . ?
O11 Cl1 O15 105(2) . . ?
O12 Cl1 O7 108.8(14) . . ?
O12 Cl1 O11 118(3) . . ?
O12 Cl1 O15 109.0(18) . . ?
O13 Cl1 O7 110.3(12) . . ?
O13 Cl1 O10 104.7(19) . . ?
O14 Cl1 O7 112.5(14) . . ?
O14 Cl1 O10 107.4(16) . . ?
O14 Cl1 O13 113(2) . . ?
C10 O1 Eu1 120.7(5) . 4_566 ?
C10 O1 C11 110.4(8) . . ?
C11 O1 Eu1 126.0(7) . 4_566 ?
C6 O2 Eu1 153.2(7) . . ?
C8 O3 Eu1 119.3(5) . 1_455 ?
C8 O3 C9 112.8(9) . . ?
C9 O3 Eu1 123.7(8) . 1_455 ?
C16 O4 Eu1 155.3(8) . . ?
C6 O8 Eu1 123.0(7) . 1_455 ?
C16 O9 Eu1 125.4(6) . 4_566 ?
C2 C1 C8 120.7(6) . . ?
C7 C1 C2 118.3(6) . . ?
C7 C1 C8 121.0(5) . . ?
C12 C2 C1 120.8(7) . . ?
C5 C3 C10 121.4(6) . . ?
C5 C3 C13 118.5(7) . . ?
C13 C3 C10 119.9(6) . . ?
C14 C4 C7 118.5(7) . . ?
C17 C5 C3 120.8(7) . . ?
O2 C6 Eu1 153.3(6) . 1_455 ?
O2 C6 C8 116.8(9) . . ?
O8 C6 Eu1 38.0(5) . 1_455 ?
O8 C6 O2 123.3(8) . . ?
O8 C6 C8 119.8(9) . . ?
C8 C6 Eu1 85.6(5) . 1_455 ?
C4 C7 C1 122.0(7) . . ?
O3 C8 C1 111.5(8) . . ?
O3 C8 C6 106.2(7) . . ?
C1 C8 C6 114.2(6) . . ?
O1 C10 C3 113.2(7) . . ?
O1 C10 C16 107.1(7) . . ?
C16 C10 C3 109.2(7) . . ?
C14 C12 C2 119.7(8) . . ?
C15 C13 C3 121.6(8) . . ?
C12 C14 C4 120.6(8) . . ?
C13 C15 C18 119.0(9) . . ?
O4 C16 Eu1 157.8(7) . 4_566 ?
O4 C16 C10 115.0(10) . . ?
O9 C16 Eu1 36.3(5) . 4_566 ?
O9 C16 O4 124.5(8) . . ?
O9 C16 C10 120.5(9) . . ?
C10 C16 Eu1 85.4(5) . 4_566 ?
C5 C17 C18 119.8(8) . . ?
C17 C18 C15 120.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.088
_oxdiff_exptl_absorpt_empirical_full_min 0.381
# R-Eu RESULTS (APPEND TO CIF)
_vrf_PLAT213_R-Eu                
;
PROBLEM: ALERT: Atom Eu1             has ADP max/min Ratio .....        4.1 oblate 
RESPONSE: This is caused by the Fourier truncation error.
;
_vrf_PLAT972_R-Eu                
;
PROBLEM: ALERT: Check Calcd Resid. Density 
RESPONSE: This is caused by the Fourier truncation error,
which is unavoidable in metal complexes.
;
_vrf_PLAT420_R-Eu                
;
PROBLEM: ALERT: D-H Bond Without Acceptor  O6       --H6B 
RESPONSE: This is caused by the disodred H atoms.
;
####################################################################### 
# 
# 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_R-Tb
_database_code_depnum_ccdc_archive 'CCDC 2379933'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 O8 Tb, Cl O4'
_chemical_formula_sum            'C18 H22 Cl O12 Tb'
_chemical_formula_weight         624.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.7651(8)
_cell_length_b                   18.9706(10)
_cell_length_c                   6.2102(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2210.74(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12317
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.01
_cell_measurement_theta_min      4.67
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    17.410
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10260
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.471
_diffrn_reflns_theta_max         66.471
_diffrn_reflns_theta_min         4.662
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3670
_reflns_number_total             3837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
 Flack x determined using 1426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+15.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C17-C13 = C17-C9 = C9-C8 = C8-C2 = C13-C10 = C10-C2 = C11-C5 = C6-C5 = C16-C6
 = C18-C16 = C18-C15 = C15-C11
 1.38 with sigma of 0.0002
 C14-C1 = C5-C1 = C7-C2 = C7-C3
 1.5 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
Uanis(O3) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O10(0.5) O11(0.5) O12(0.5) O13(0.5) O14(0.5) O15(0.5)
5.a Riding coordinates:
 O5(H5A,H5B), O8(H8A,H8B)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.28364(3) 0.35872(3) 0.57352(10) 0.0142(2) Uani 1 1 d . U . . .
Cl1 Cl 0.53148(15) 0.30075(17) 0.1355(5) 0.0315(7) Uani 1 1 d . U . . .
O1 O 0.1333(4) 0.5437(4) -0.0138(12) 0.0195(14) Uani 1 1 d . U . . .
O2 O 0.2116(4) 0.4312(4) 0.3718(12) 0.0245(15) Uani 1 1 d . U . . .
O3 O 0.2814(4) 0.2970(4) 0.8936(11) 0.0214(14) Uani 1 1 d . U . . .
O4 O 0.2237(4) 0.5459(4) 0.3038(12) 0.0203(14) Uani 1 1 d . U . . .
O5 O 0.3991(4) 0.3096(4) 0.6117(13) 0.0234(17) Uani 1 1 d . U . . .
H5A H 0.4288 0.3312 0.5280 0.035 Uiso 1 1 d R . . . .
H5B H 0.4154 0.3179 0.7396 0.035 Uiso 1 1 d R . . . .
O6 O 0.3153(4) 0.3363(4) 1.2150(11) 0.0189(14) Uani 1 1 d . U . . .
O7 O 0.2527(4) 0.2408(3) 1.4270(12) 0.0202(13) Uani 1 1 d . U . . .
O8 O 0.1579(4) 0.3439(4) 0.6611(13) 0.0219(17) Uani 1 1 d . U . . .
H8A H 0.1526 0.3137 0.7668 0.033 Uiso 1 1 d R . . . .
H8B H 0.1403 0.3830 0.7142 0.033 Uiso 1 1 d R . . . .
O9 O 0.5927(4) 0.2584(5) 0.0796(16) 0.0339(19) Uani 1 1 d . U . . .
C1 C 0.1396(3) 0.4778(5) 0.1022(11) 0.0197(15) Uani 1 1 d D U . . .
H1 H 0.1549 0.4405 -0.0018 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2725(2) 0.1612(3) 1.1259(14) 0.0205(16) Uani 1 1 d D U . . .
C3 C 0.2832(5) 0.2931(3) 1.0951(14) 0.0177(14) Uani 1 1 d D U . . .
C4 C 0.0937(7) 0.5357(6) -0.2064(19) 0.027(2) Uani 1 1 d . U . . .
H4A H 0.0903 0.5813 -0.2800 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.0457 0.5188 -0.1719 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.1175 0.5016 -0.3004 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.0710(3) 0.4547(3) 0.2045(14) 0.0273(17) Uani 1 1 d D U . . .
C6 C 0.0249(3) 0.5027(4) 0.2966(14) 0.033(2) Uani 1 1 d D U . . .
H6 H 0.0341 0.5517 0.2830 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2461(4) 0.2319(2) 1.1989(13) 0.0188(15) Uani 1 1 d D U . . .
H7 H 0.1943 0.2351 1.1617 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3448(3) 0.1477(3) 1.1208(16) 0.0249(18) Uani 1 1 d D U . . .
H8 H 0.3772 0.1838 1.1614 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3710(4) 0.0830(3) 1.0578(17) 0.0290(18) Uani 1 1 d D U . . .
H9 H 0.4208 0.0742 1.0562 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2262(4) 0.1086(3) 1.0630(15) 0.0237(17) Uani 1 1 d D U . . .
H10 H 0.1763 0.1172 1.0658 0.028 Uiso 1 1 calc R . . . .
C11 C 0.0558(4) 0.3837(3) 0.2199(17) 0.035(2) Uani 1 1 d D U . . .
H11 H 0.0867 0.3505 0.1536 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2153(8) 0.1871(6) 1.5472(18) 0.030(2) Uani 1 1 d . U . . .
H12A H 0.2207 0.1960 1.7017 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.2350 0.1407 1.5120 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.1646 0.1882 1.5093 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.2509(3) 0.0437(3) 0.9959(17) 0.0264(18) Uani 1 1 d D U . . .
H13 H 0.2186 0.0082 0.9497 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1965(4) 0.4853(5) 0.2704(12) 0.0195(15) Uani 1 1 d D U . . .
O10 O 0.4670(10) 0.2740(11) 0.015(3) 0.043(3) Uani 0.5 1 d . U P A 1
C15 C -0.0035(4) 0.3601(5) 0.3298(15) 0.046(2) Uani 1 1 d D U . . .
H15 H -0.0134 0.3111 0.3400 0.056 Uiso 1 1 calc R . . . .
C16 C -0.0345(4) 0.4801(3) 0.4082(17) 0.043(2) Uani 1 1 d D U . . .
H16 H -0.0656 0.5133 0.4731 0.051 Uiso 1 1 calc R . . . .
O11 O 0.5428(11) 0.3686(10) 0.054(4) 0.048(3) Uani 0.5 1 d . U P A 1
C17 C 0.3233(3) 0.0312(4) 0.9972(18) 0.0285(19) Uani 1 1 d D U . . .
H17 H 0.3407 -0.0138 0.9557 0.034 Uiso 1 1 calc R . . . .
C18 C -0.0482(5) 0.4088(3) 0.425(2) 0.046(2) Uani 1 1 d D U . . .
H18 H -0.0889 0.3931 0.5023 0.055 Uiso 1 1 calc R . . . .
O12 O 0.5178(11) 0.2928(13) 0.350(3) 0.044(3) Uani 0.5 1 d . U P A 1
O13 O 0.5562(9) 0.3662(10) 0.246(3) 0.039(3) Uani 0.5 1 d . U P A 2
O14 O 0.4952(10) 0.3216(11) -0.046(3) 0.043(3) Uani 0.5 1 d . U P A 2
O15 O 0.4899(11) 0.2603(11) 0.286(3) 0.041(3) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.480(7) 2_565 ?
Tb1 O2 2.300(7) . ?
Tb1 O3 2.307(7) . ?
Tb1 O4 2.310(7) 2_565 ?
Tb1 O5 2.370(7) . ?
Tb1 O6 2.343(7) 1_554 ?
Tb1 O7 2.484(7) 1_554 ?
Tb1 O8 2.438(8) . ?
Cl1 O9 1.444(8) . ?
Cl1 O10 1.51(2) . ?
Cl1 O11 1.40(2) . ?
Cl1 O12 1.36(2) . ?
Cl1 O13 1.49(2) . ?
Cl1 O14 1.373(19) . ?
Cl1 O15 1.441(19) . ?
O1 Tb1 2.480(7) 2_564 ?
O1 C1 1.447(11) . ?
O1 C4 1.417(14) . ?
O2 C14 1.237(12) . ?
O3 C3 1.254(11) . ?
O4 Tb1 2.310(7) 2_564 ?
O4 C14 1.275(12) . ?
O6 Tb1 2.343(7) 1_556 ?
O6 C3 1.259(11) . ?
O7 Tb1 2.484(7) 1_556 ?
O7 C7 1.432(11) . ?
O7 C12 1.445(13) . ?
C1 C5 1.5000(3) . ?
C1 C14 1.5000(3) . ?
C2 C7 1.5000(3) . ?
C2 C8 1.3800(3) . ?
C2 C10 1.3800(3) . ?
C3 C7 1.5000(3) . ?
C5 C6 1.3800(3) . ?
C5 C11 1.3800(3) . ?
C6 C16 1.3800(3) . ?
C8 C9 1.3800(3) . ?
C9 C17 1.3800(3) . ?
C10 C13 1.3800(3) . ?
C11 C15 1.3800(3) . ?
C13 C17 1.3800(3) . ?
C15 C18 1.3800(3) . ?
C16 C18 1.3800(3) . ?

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 O7 137.6(2) 2_565 1_554 ?
O2 Tb1 O1 78.7(3) . 2_565 ?
O2 Tb1 O3 139.6(3) . . ?
O2 Tb1 O4 80.5(3) . 2_565 ?
O2 Tb1 O5 145.8(3) . . ?
O2 Tb1 O6 74.9(3) . 1_554 ?
O2 Tb1 O7 101.6(3) . 1_554 ?
O2 Tb1 O8 67.8(3) . . ?
O3 Tb1 O1 125.4(3) . 2_565 ?
O3 Tb1 O4 82.1(3) . 2_565 ?
O3 Tb1 O5 74.4(3) . . ?
O3 Tb1 O6 137.0(2) . 1_554 ?
O3 Tb1 O7 81.6(2) . 1_554 ?
O3 Tb1 O8 74.4(3) . . ?
O4 Tb1 O1 65.7(2) 2_565 2_565 ?
O4 Tb1 O5 107.5(3) 2_565 . ?
O4 Tb1 O6 138.2(3) 2_565 1_554 ?
O4 Tb1 O7 156.7(3) 2_565 1_554 ?
O4 Tb1 O8 84.0(3) 2_565 . ?
O5 Tb1 O1 75.0(3) . 2_565 ?
O5 Tb1 O7 84.0(3) . 1_554 ?
O5 Tb1 O8 144.8(2) . . ?
O6 Tb1 O1 76.6(2) 1_554 2_565 ?
O6 Tb1 O5 78.0(3) 1_554 . ?
O6 Tb1 O7 63.1(2) 1_554 1_554 ?
O6 Tb1 O8 115.9(3) 1_554 . ?
O8 Tb1 O1 138.0(2) . 2_565 ?
O8 Tb1 O7 75.6(3) . 1_554 ?
O9 Cl1 O10 109.4(9) . . ?
O9 Cl1 O13 109.0(8) . . ?
O11 Cl1 O9 107.8(9) . . ?
O11 Cl1 O10 104.6(12) . . ?
O12 Cl1 O9 108.8(10) . . ?
O12 Cl1 O10 107.3(13) . . ?
O12 Cl1 O11 118.8(14) . . ?
O14 Cl1 O9 111.0(10) . . ?
O14 Cl1 O13 106.9(11) . . ?
O14 Cl1 O15 114.7(13) . . ?
O15 Cl1 O9 107.0(9) . . ?
O15 Cl1 O13 108.2(12) . . ?
C1 O1 Tb1 119.0(5) . 2_564 ?
C4 O1 Tb1 126.5(6) . 2_564 ?
C4 O1 C1 111.8(7) . . ?
C14 O2 Tb1 155.3(6) . . ?
C3 O3 Tb1 152.8(6) . . ?
C14 O4 Tb1 125.5(5) . 2_564 ?
C3 O6 Tb1 124.0(6) . 1_556 ?
C7 O7 Tb1 119.3(4) . 1_556 ?
C7 O7 C12 112.7(7) . . ?
C12 O7 Tb1 124.0(6) . 1_556 ?
O1 C1 C5 113.2(6) . . ?
O1 C1 C14 108.8(7) . . ?
C14 C1 C5 110.0(6) . . ?
C8 C2 C7 119.8(5) . . ?
C8 C2 C10 118.6(5) . . ?
C10 C2 C7 121.6(5) . . ?
O3 C3 O6 124.4(7) . . ?
O3 C3 C7 117.5(8) . . ?
O6 C3 C7 118.1(7) . . ?
C6 C5 C1 121.4(6) . . ?
C6 C5 C11 119.0(6) . . ?
C11 C5 C1 119.5(6) . . ?
C5 C6 C16 120.6(7) . . ?
O7 C7 C2 112.1(7) . . ?
O7 C7 C3 107.0(6) . . ?
C3 C7 C2 114.1(6) . . ?
C9 C8 C2 121.4(6) . . ?
C8 C9 C17 118.7(7) . . ?
C2 C10 C13 121.3(6) . . ?
C15 C11 C5 121.2(7) . . ?
C10 C13 C17 118.8(7) . . ?
O2 C14 O4 125.0(7) . . ?
O2 C14 C1 116.0(8) . . ?
O4 C14 C1 119.0(8) . . ?
C18 C15 C11 118.9(9) . . ?
C18 C16 C6 119.5(8) . . ?
C9 C17 C13 121.2(7) . . ?
C16 C18 C15 120.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# R-Tb RESULTS (APPEND TO CIF)
_vrf_PLAT420_R-Tb                
;
PROBLEM: ALERT: D-H Bond Without Acceptor  O8       --H6B 
RESPONSE: This is caused by the fact that the orientation of the H atoms is not fixed.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S-Tb
_database_code_depnum_ccdc_archive 'CCDC 2379934'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 O8 Tb, Cl O4'
_chemical_formula_sum            'C18 H22 Cl O12 Tb'
_chemical_formula_weight         624.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.7948(7)
_cell_length_b                   18.9335(7)
_cell_length_c                   6.2122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2210.62(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15408
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    17.411
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10911
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.372
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 936 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                3768
_reflns_number_total             4000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.817
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Flack x determined using 1437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+1.0116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O12) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O10(0.5) O11(0.5) O12(0.5) O13(0.5) O14(0.5) O15(0.5)
4.a Riding coordinates:
 O3(H3A,H3B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Ternary CH refined with riding coordinates:
 C8(H8), C13(H13)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
4.e Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.28382(3) 0.64110(2) 0.57288(8) 0.00933(18) Uani 1 1 d . . . . .
Cl1 Cl 0.53155(13) 0.69942(14) 1.1353(4) 0.0263(6) Uani 1 1 d . . . . .
O1 O 0.1336(3) 0.4568(3) -0.0132(10) 0.0153(13) Uani 1 1 d . . . . .
O2 O 0.2523(3) 0.7591(3) 1.4288(10) 0.0159(12) Uani 1 1 d . . . . .
O3 O 0.3995(3) 0.6889(4) 0.6140(11) 0.0202(15) Uani 1 1 d . . . . .
H3A H 0.403734 0.724951 0.533338 0.030 Uiso 1 1 d R . . . .
H3B H 0.404164 0.705011 0.740998 0.030 Uiso 1 1 d R . . . .
O4 O 0.2230(3) 0.4544(3) 0.3047(10) 0.0137(12) Uani 1 1 d . . . . .
O5 O 0.2815(4) 0.7027(3) 0.8928(9) 0.0182(13) Uani 1 1 d . . . . .
O6 O 0.2112(4) 0.5698(3) 0.3710(10) 0.0198(14) Uani 1 1 d . . . . .
O7 O 0.1587(4) 0.6557(3) 0.6618(11) 0.0203(15) Uani 1 1 d . . . . .
H7A H 0.132315 0.646734 0.550155 0.030 Uiso 1 1 d GR . . . .
H7B H 0.149538 0.699736 0.689943 0.030 Uiso 1 1 d GR . . . .
O8 O 0.3159(4) 0.6635(3) 1.2149(10) 0.0152(13) Uani 1 1 d . . . . .
O9 O 0.5923(4) 0.7418(4) 1.0812(14) 0.0312(17) Uani 1 1 d . . . . .
C1 C 0.3709(5) 0.9175(5) 1.0564(18) 0.024(2) Uani 1 1 d . . . . .
H1 H 0.420579 0.926859 1.054934 0.029 Uiso 1 1 calc R . . . .
C2 C 0.0706(5) 0.5457(5) 0.2015(15) 0.0171(19) Uani 1 1 d . . . . .
C3 C 0.2736(5) 0.8388(4) 1.1236(13) 0.0151(19) Uani 1 1 d . . . . .
C4 C 0.2260(5) 0.8920(5) 1.0605(15) 0.0196(19) Uani 1 1 d . . . . .
H4 H 0.176261 0.883226 1.063103 0.024 Uiso 1 1 calc R . . . .
C5 C 0.0251(5) 0.4959(6) 0.2954(16) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.034733 0.446808 0.282761 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2847(5) 0.7061(4) 1.0947(14) 0.0129(16) Uani 1 1 d . . . . .
C7 C 0.0922(5) 0.4653(5) -0.2110(15) 0.0183(19) Uani 1 1 d . . . . .
H7C H 0.113904 0.502006 -0.300713 0.027 Uiso 1 1 calc GR . . . .
H7D H 0.043367 0.479005 -0.174590 0.027 Uiso 1 1 calc GR . . . .
H7E H 0.091536 0.420525 -0.290166 0.027 Uiso 1 1 calc GR . . . .
C8 C 0.2451(5) 0.7680(5) 1.1986(14) 0.0126(17) Uani 1 1 d . . . . .
H8 H 0.193540 0.764764 1.159684 0.015 Uiso 1 1 calc R . . . .
C9 C 0.3459(5) 0.8519(5) 1.1194(15) 0.021(2) Uani 1 1 d . . . . .
H9 H 0.378487 0.815913 1.159815 0.026 Uiso 1 1 calc R . . . .
C10 C 0.0561(6) 0.6169(6) 0.219(2) 0.032(3) Uani 1 1 d . U . . .
H10 H 0.086965 0.650772 0.155740 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2160(7) 0.8130(5) 1.5481(17) 0.030(2) Uani 1 1 d . . . . .
H11A H 0.165264 0.812087 1.512308 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.235924 0.859247 1.511100 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.222133 0.804393 1.702599 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.1960(4) 0.5140(5) 0.2698(14) 0.0111(17) Uani 1 1 d . . . . .
C13 C 0.1391(4) 0.5222(4) 0.0969(15) 0.0118(16) Uani 1 1 d . . . . .
H13 H 0.154753 0.559263 -0.007461 0.014 Uiso 1 1 calc R . . . .
C14 C 0.3230(7) 0.9695(6) 0.9953(18) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.340229 1.014645 0.953306 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2512(6) 0.9569(5) 0.9946(16) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.218958 0.992556 0.949129 0.030 Uiso 1 1 calc R . . . .
C16 C -0.0039(8) 0.6387(9) 0.331(2) 0.050(3) Uani 1 1 d . U . . .
H16 H -0.013869 0.687719 0.342541 0.060 Uiso 1 1 calc R . . . .
C17 C -0.0348(6) 0.5197(8) 0.408(2) 0.043(3) Uani 1 1 d . U . . .
H17 H -0.065988 0.486604 0.473914 0.052 Uiso 1 1 calc R . . . .
C18 C -0.0487(7) 0.5916(8) 0.424(2) 0.051(4) Uani 1 1 d . U . . .
H18 H -0.089414 0.607731 0.500029 0.061 Uiso 1 1 calc R . . . .
O10 O 0.4880(11) 0.7379(9) 1.284(4) 0.042(5) Uani 0.5 1 d . . P A 2
O11 O 0.5170(9) 0.7035(15) 1.350(3) 0.053(6) Uani 0.5 1 d . U P A 1
O12 O 0.5449(12) 0.6319(10) 1.056(5) 0.066(6) Uani 0.5 1 d . U P A 1
O13 O 0.4960(11) 0.6781(10) 0.951(3) 0.044(4) Uani 0.5 1 d . . P A 2
O14 O 0.5568(9) 0.6346(8) 1.248(3) 0.038(4) Uani 0.5 1 d . . P A 2
O15 O 0.4668(10) 0.7265(13) 1.011(3) 0.056(6) Uani 0.5 1 d . U P A 1


_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 2.476(6) 2_565 ?
Tb1 O2 2.479(6) 1_554 ?
Tb1 O3 2.369(6) . ?
Tb1 O4 2.315(6) 2_565 ?
Tb1 O5 2.305(6) . ?
Tb1 O6 2.292(6) . ?
Tb1 O7 2.432(7) . ?
Tb1 O8 2.343(6) 1_554 ?
Cl1 O9 1.435(7) . ?
Cl1 O10 1.436(17) . ?
Cl1 O11 1.365(18) . ?
Cl1 O12 1.39(2) . ?
Cl1 O13 1.386(15) . ?
Cl1 O14 1.489(15) . ?
Cl1 O15 1.531(19) . ?
O1 C7 1.464(11) . ?
O1 C13 1.417(10) . ?
O2 C8 1.446(11) . ?
O2 C11 1.433(11) . ?
O4 C12 1.257(11) . ?
O5 C6 1.257(11) . ?
O6 C12 1.263(10) . ?
O8 C6 1.244(11) . ?
C1 C9 1.384(14) . ?
C1 C14 1.387(16) . ?
C2 C5 1.401(14) . ?
C2 C10 1.380(15) . ?
C2 C13 1.510(12) . ?
C3 C4 1.403(13) . ?
C3 C8 1.517(12) . ?
C3 C9 1.382(14) . ?
C4 C15 1.379(14) . ?
C5 C17 1.401(16) . ?
C6 C8 1.532(12) . ?
C10 C16 1.387(19) . ?
C12 C13 1.523(12) . ?
C14 C15 1.371(17) . ?
C16 C18 1.36(2) . ?
C17 C18 1.39(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 Tb1 O2 138.3(2) 2_565 1_554 ?
O3 Tb1 O1 74.6(2) . 2_565 ?
O3 Tb1 O2 85.0(2) . 1_554 ?
O3 Tb1 O7 145.0(2) . . ?
O4 Tb1 O1 65.4(2) 2_565 2_565 ?
O4 Tb1 O2 156.2(2) 2_565 1_554 ?
O4 Tb1 O3 106.4(2) 2_565 . ?
O4 Tb1 O7 83.9(2) 2_565 . ?
O4 Tb1 O8 138.3(2) 2_565 1_554 ?
O5 Tb1 O1 125.3(2) . 2_565 ?
O5 Tb1 O2 81.4(2) . 1_554 ?
O5 Tb1 O3 74.4(2) . . ?
O5 Tb1 O4 81.8(2) . 2_565 ?
O5 Tb1 O7 74.2(2) . . ?
O5 Tb1 O8 137.0(2) . 1_554 ?
O6 Tb1 O1 79.3(2) . 2_565 ?
O6 Tb1 O2 101.0(2) . 1_554 ?
O6 Tb1 O3 146.1(2) . . ?
O6 Tb1 O4 81.2(2) . 2_565 ?
O6 Tb1 O5 139.3(2) . . ?
O6 Tb1 O7 67.4(2) . . ?
O6 Tb1 O8 74.9(2) . 1_554 ?
O7 Tb1 O1 137.8(2) . 2_565 ?
O7 Tb1 O2 75.4(2) . 1_554 ?
O8 Tb1 O1 76.7(2) 1_554 2_565 ?
O8 Tb1 O2 63.6(2) 1_554 1_554 ?
O8 Tb1 O3 78.3(2) 1_554 . ?
O8 Tb1 O7 116.3(2) 1_554 . ?
O9 Cl1 O10 108.7(8) . . ?
O9 Cl1 O14 108.4(7) . . ?
O9 Cl1 O15 109.1(9) . . ?
O10 Cl1 O14 107.3(12) . . ?
O11 Cl1 O9 110.9(9) . . ?
O11 Cl1 O12 115.7(17) . . ?
O11 Cl1 O15 108.4(12) . . ?
O12 Cl1 O9 106.6(9) . . ?
O12 Cl1 O15 105.9(15) . . ?
O13 Cl1 O9 110.7(9) . . ?
O13 Cl1 O10 114.0(13) . . ?
O13 Cl1 O14 107.5(11) . . ?
C7 O1 Tb1 126.6(5) . 2_564 ?
C13 O1 Tb1 120.3(5) . 2_564 ?
C13 O1 C7 110.4(7) . . ?
C8 O2 Tb1 118.9(5) . 1_556 ?
C11 O2 Tb1 124.6(5) . 1_556 ?
C11 O2 C8 112.6(7) . . ?
C12 O4 Tb1 124.9(5) . 2_564 ?
C6 O5 Tb1 152.2(6) . . ?
C12 O6 Tb1 154.2(6) . . ?
C6 O8 Tb1 124.4(6) . 1_556 ?
C9 C1 C14 119.6(10) . . ?
C5 C2 C13 120.0(9) . . ?
C10 C2 C5 120.3(10) . . ?
C10 C2 C13 119.5(9) . . ?
C4 C3 C8 119.6(9) . . ?
C9 C3 C4 119.5(9) . . ?
C9 C3 C8 120.8(8) . . ?
C15 C4 C3 120.3(10) . . ?
C17 C5 C2 118.9(12) . . ?
O5 C6 C8 115.8(8) . . ?
O8 C6 O5 126.1(8) . . ?
O8 C6 C8 118.2(7) . . ?
O2 C8 C3 111.9(7) . . ?
O2 C8 C6 106.4(7) . . ?
C3 C8 C6 112.1(7) . . ?
C3 C9 C1 120.0(9) . . ?
C2 C10 C16 119.4(13) . . ?
O4 C12 O6 125.0(8) . . ?
O4 C12 C13 119.8(7) . . ?
O6 C12 C13 115.2(7) . . ?
O1 C13 C2 113.8(7) . . ?
O1 C13 C12 107.6(6) . . ?
C2 C13 C12 108.9(7) . . ?
C15 C14 C1 121.1(10) . . ?
C14 C15 C4 119.5(10) . . ?
C18 C16 C10 121.6(13) . . ?
C18 C17 C5 120.1(13) . . ?
C16 C18 C17 119.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C13 C2 -125.5(6) 2_564 . . . ?
Tb1 O1 C13 C12 -4.7(9) 2_564 . . . ?
Tb1 O2 C8 C3 -142.3(6) 1_556 . . . ?
Tb1 O2 C8 C6 -19.6(9) 1_556 . . . ?
Tb1 O4 C12 O6 -164.6(7) 2_564 . . . ?
Tb1 O4 C12 C13 16.6(11) 2_564 . . . ?
Tb1 O5 C6 O8 26(2) . . . . ?
Tb1 O5 C6 C8 -153.3(10) . . . . ?
Tb1 O6 C12 O4 25(2) . . . . ?
Tb1 O6 C12 C13 -156.3(10) . . . . ?
Tb1 O8 C6 O5 -152.7(7) 1_556 . . . ?
Tb1 O8 C6 C8 26.2(11) 1_556 . . . ?
O4 C12 C13 O1 -6.6(11) . . . . ?
O4 C12 C13 C2 117.2(9) . . . . ?
O5 C6 C8 O2 176.7(7) . . . . ?
O5 C6 C8 C3 -60.7(10) . . . . ?
O6 C12 C13 O1 174.5(7) . . . . ?
O6 C12 C13 C2 -61.7(10) . . . . ?
O8 C6 C8 O2 -2.3(11) . . . . ?
O8 C6 C8 C3 120.3(9) . . . . ?
C1 C14 C15 C4 1.5(17) . . . . ?
C2 C5 C17 C18 0.5(17) . . . . ?
C2 C10 C16 C18 0.3(19) . . . . ?
C3 C4 C15 C14 -1.3(15) . . . . ?
C4 C3 C8 O2 -106.9(9) . . . . ?
C4 C3 C8 C6 133.7(8) . . . . ?
C4 C3 C9 C1 1.0(14) . . . . ?
C5 C2 C10 C16 0.0(16) . . . . ?
C5 C2 C13 O1 36.8(12) . . . . ?
C5 C2 C13 C12 -83.3(10) . . . . ?
C5 C17 C18 C16 0(2) . . . . ?
C7 O1 C13 C2 72.0(9) . . . . ?
C7 O1 C13 C12 -167.2(7) . . . . ?
C8 C3 C4 C15 179.2(8) . . . . ?
C8 C3 C9 C1 -178.2(9) . . . . ?
C9 C1 C14 C15 -0.5(17) . . . . ?
C9 C3 C4 C15 0.0(14) . . . . ?
C9 C3 C8 O2 72.2(10) . . . . ?
C9 C3 C8 C6 -47.2(11) . . . . ?
C10 C2 C5 C17 -0.4(15) . . . . ?
C10 C2 C13 O1 -148.4(9) . . . . ?
C10 C2 C13 C12 91.5(10) . . . . ?
C10 C16 C18 C17 0(2) . . . . ?
C11 O2 C8 C3 58.7(10) . . . . ?
C11 O2 C8 C6 -178.6(8) . . . . ?
C13 C2 C5 C17 174.3(10) . . . . ?
C13 C2 C10 C16 -174.7(10) . . . . ?
C14 C1 C9 C3 -0.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# S-Tb RESULTS (APPEND TO CIF)
_vrf_PLAT971_S-Tb                
;
PROBLEM: ALERT: Check Calcd Resid. Density 
RESPONSE: This is caused by the Fourier truncation error,
which is unavoidable in metal complexes.
;
_vrf_PLAT420_S-Tb                
;
PROBLEM: ALERT: D-H Bond Without Acceptor  O7       --H6B 
RESPONSE: This is caused by the disodred H atoms.
;
####################################################################### 
# 
# 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_R-Eu-phen
_database_code_depnum_ccdc_archive 'CCDC 2379935'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C138 H126 Eu4 N8 O32), Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C69 H64 Cl Eu2 N4 O20.50'
_chemical_formula_weight         1616.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.7229(8)
_cell_length_b                   28.1271(19)
_cell_length_c                   17.3870(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.673(5)
_cell_angle_gamma                90
_cell_volume                     6615.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25742
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.50
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    14.475
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38793
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        64.997
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
 1114 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.562
_reflns_Friedel_fraction_full    0.578
_reflns_Friedel_fraction_max     0.578
_reflns_number_gt                15507
_reflns_number_total             17660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 4727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1746
_refine_ls_number_reflns         17660
_refine_ls_number_restraints     1278
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+51.3541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C9-C5 = C93-C5 = C68-C44 = C44-C38 = C90-C31 = C90-C22 = C8-C2 = C8-C13 = C88-
 C16 = C94-C16 = C45-C102 = C45-C37 = C29-C21 = C54-C29 = C65-C1 = C7-C65 = C49-
 C24 = C49-C35 = C43-C23 = C42-C23
 1.5 with sigma of 0.0002
 C27-C13 = C76-C13 = C76-C128 = C128-C127 = C131-C127 = C27-C131 = C31-C18 =
 C18-C123 = C123-C111 = C111-C104 = C66-C104 = C66-C31 = C94-C64 = C64-C106 =
 C117-C106 = C117-C114 = C130-C114 = C94-C130 = C71-C102 = C96-C102 = C96-C92 =
 C92-C120 = C41-C120 = C71-C41 = C77-C116 = C78-C77 = C69-C116 = C69-C26 = C98-
 C10 = C3-C10 = C34-C26 = C34-C3 = C3-C25 = C62-C25 = C62-C14 = C38-C15 = C122-
 C101 = C38-C101 = C133-C122 = C133-C115 = C15-C115 = C79-C50 = C79-C53 = C84-
 C12 = C84-C80 = C84-C53 = C80-C32 = C52-C32 = C52-C19 = C81-C73 = C73-C63 = C6-
 C11 = C36-C11 = C4-C36 = C4-C30 = C4-C39 = C51-C39 = C51-C105 = C87-C105 = C87-
 C30 = C112-C105 = C112-C107 = C107-C103 = C7-C48 = C82-C48 = C82-C56 = C56-C17
 = C40-C17 = C7-C40 = C86-C61 = C129-C113 = C86-C100 = C129-C100 = C21-C113 =
 C61-C21 = C59-C28 = C59-C110 = C33-C110 = C70-C33 = C46-C33 = C58-C46 = C83-
 C70 = C58-C55 = C97-C55 = C83-C55 = C97-C57 = C67-C57 = C42-C121 = C135-C121 =
 C135-C134 = C134-C119 = C124-C119 = C42-C124 = C91-C85 = C93-C91 = C93-C132 =
 C132-C126 = C81-C52 = C126-C108 = C85-C108 = C95-C118 = C95-C24 = C60-C24 =
 C99-C60 = C99-C136 = C136-C118
 1.38 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
4. Others
 Fixed Y: C84(0.499269) C97(0.376529)
5.a Riding coordinates:
 O4(H4A,H4B), O14(H14A,H14B), O41(H41A,H41B)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C16(H16), C23(H23), C29(H29), C44(H44), C45(H45), C49(H49),
 C65(H65), C90(H90)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C25(H25),
 C27(H27), C28(H28), C32(H32), C36(H36), C39(H39), C40(H40), C41(H41), C46(H46),
  C48(H48), C50(H50), C51(H51), C53(H53), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
  C71(H71), C73(H73), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C85(H85), C86(H86), C91(H91), C92(H92), C95(H95), C96(H96),
  C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C103(H103), C104(H104),
 C106(H106), C107(H107), C108(H108), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C117(H117), C118(H118),
 C119(H119), C120(H120), C121(H121), C122(H122), C123(H123), C124(H124),
 C126(H126), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134), C135(H135), C136(H136)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C47(H47A,H47B,H47C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C89(H89A,H89B,H89C), C109(H10A,H10B,H10C),
 C125(H12A,H12B,H12C), C137(H13A,H13B,H13C), C138(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.58576(5) 0.52938(7) 0.58985(4) 0.01085(18) Uani 1 1 d . U . . .
Eu2 Eu 0.41806(6) 0.47846(7) 0.38410(4) 0.01179(18) Uani 1 1 d . U . . .
Eu3 Eu 0.38304(5) 0.40593(7) 0.04140(4) 0.01089(18) Uani 1 1 d . U . . .
Eu4 Eu 0.60378(6) 0.44840(7) -0.08037(4) 0.01259(19) Uani 1 1 d . U . . .
Cl1 Cl 0.9703(3) 0.76070(16) 0.4787(2) 0.0360(9) Uani 1 1 d . U . . .
Cl2 Cl 1.0585(4) 0.6720(2) 0.1064(3) 0.0572(13) Uani 1 1 d . U . . .
O1 O 0.4319(6) 0.4415(4) -0.0875(5) 0.0174(17) Uani 1 1 d . U . . .
O2 O 0.5780(6) 0.5237(3) 0.8463(4) 0.0104(16) Uani 1 1 d . U . . .
O3 O 0.4253(6) 0.5292(4) 0.6279(5) 0.0212(18) Uani 1 1 d . U . . .
O4 O 0.5703(7) 0.4289(3) -0.2184(5) 0.022(2) Uani 1 1 d . U . . .
H4A H 0.5200 0.4103 -0.2274 0.033 Uiso 1 1 d R . . . .
H4B H 0.6177 0.4122 -0.2305 0.033 Uiso 1 1 d R . . . .
O5 O 0.4842(7) 0.4202(3) 0.4790(5) 0.0184(18) Uani 1 1 d . U . . .
O6 O 0.4355(7) 0.3431(3) -0.0321(5) 0.0176(18) Uani 1 1 d . U . . .
O7 O 0.2302(7) 0.4951(4) -0.2036(5) 0.0223(18) Uani 1 1 d . U . . .
O8 O 0.4278(7) 0.4044(3) 0.3065(4) 0.0167(17) Uani 1 1 d . U . . .
O9 O 0.6154(6) 0.5130(3) 0.7274(5) 0.0161(18) Uani 1 1 d . U . . .
O10 O 0.8160(7) 0.4738(4) 0.4691(5) 0.0269(19) Uani 1 1 d . U . . .
O11 O 0.7659(8) 0.4370(4) 0.1994(6) 0.033(2) Uani 1 1 d . U . . .
O12 O 0.6172(7) 0.5019(4) 0.4723(5) 0.0204(18) Uani 1 1 d . U . . .
O13 O 0.5838(7) 0.4775(4) 0.3507(5) 0.0231(18) Uani 1 1 d . U . . .
O14 O 0.3980(7) 0.5010(4) 0.2482(5) 0.022(2) Uani 1 1 d . U . . .
H14A H 0.3391 0.5113 0.2326 0.033 Uiso 1 1 d R . . . .
H14B H 0.4349 0.5251 0.2433 0.033 Uiso 1 1 d R . . . .
O15 O 0.5117(7) 0.5892(3) 0.5045(5) 0.0176(18) Uani 1 1 d . U . . .
O16 O 0.5520(6) 0.4478(4) 0.5967(5) 0.0180(17) Uani 1 1 d . U . . .
O17 O 0.5512(7) 0.3613(4) 0.6585(5) 0.0245(19) Uani 1 1 d . U . . .
O18 O 0.3982(7) 0.4181(3) 0.1794(5) 0.0200(19) Uani 1 1 d . U . . .
O19 O 0.5560(7) 0.5063(3) 0.0078(5) 0.0191(18) Uani 1 1 d . U . . .
O20 O 0.5713(7) 0.5997(3) 0.6845(5) 0.0180(17) Uani 1 1 d . U . . .
N1 N 0.2198(8) 0.4420(5) 0.0750(6) 0.0182(18) Uani 1 1 d . U . . .
O21 O 0.3877(7) 0.5064(3) 0.5051(5) 0.0196(18) Uani 1 1 d . U . . .
O22 O 0.5535(7) 0.4078(4) 0.0672(5) 0.0260(19) Uani 1 1 d . U . . .
O23 O 0.4619(8) 0.5669(4) 0.1520(5) 0.0256(19) Uani 1 1 d . U . . .
N2 N 0.7593(8) 0.5021(5) -0.0517(6) 0.0231(19) Uani 1 1 d . U . . .
O24 O 0.7025(7) 0.4243(4) 0.0408(5) 0.0244(19) Uani 1 1 d . U . . .
O25 O 0.4459(6) 0.5622(3) 0.3859(5) 0.0155(17) Uani 1 1 d . U . . .
O26 O 0.2760(6) 0.4322(3) -0.0786(5) 0.0200(18) Uani 1 1 d . U . . .
C1 C 0.3406(9) 0.4438(4) -0.1164(4) 0.0178(17) Uani 1 1 d D U . . .
O27 O 0.1952(7) 0.4978(4) 0.5164(5) 0.0266(19) Uani 1 1 d . U . . .
O28 O 0.4214(7) 0.4884(3) 0.0592(5) 0.0190(18) Uani 1 1 d . U . . .
C2 C 0.3618(5) 0.5182(5) 0.5696(7) 0.0209(18) Uani 1 1 d D U . . .
O29 O 0.5660(7) 0.3653(4) -0.0860(5) 0.0224(19) Uani 1 1 d . U . . .
C3 C 0.9355(4) 0.50698(19) 0.6786(6) 0.0224(19) Uani 1 1 d D U . . .
O30 O 0.3610(7) 0.6452(4) 0.3446(5) 0.0268(19) Uani 1 1 d . U . . .
O31 O 0.6009(7) 0.2800(4) -0.1303(6) 0.028(2) Uani 1 1 d . U . . .
C4 C 0.0505(4) 0.4298(2) 0.0964(6) 0.0248(19) Uani 1 1 d D U . . .
C5 C 0.4248(5) 0.3388(2) 0.2231(6) 0.0197(18) Uani 1 1 d D U . . .
H5 H 0.4882 0.3267 0.2537 0.024 Uiso 1 1 calc R . . . .
O32 O 0.4269(7) 0.3328(3) 0.1414(5) 0.0223(18) Uani 1 1 d . U . . .
C6 C 0.2128(6) 0.4861(5) 0.1000(6) 0.024(2) Uani 1 1 d D U . . .
H6 H 0.2690 0.5060 0.1021 0.029 Uiso 1 1 calc R . . . .
N3 N 0.7364(8) 0.5848(4) 0.5843(6) 0.0208(19) Uani 1 1 d . U . . .
C7 C 0.2818(5) 0.4248(2) -0.2564(3) 0.0213(18) Uani 1 1 d D U . . .
C8 C 0.2555(5) 0.5225(2) 0.5789(7) 0.0231(18) Uani 1 1 d D U . . .
H8 H 0.2475 0.5067 0.6289 0.028 Uiso 1 1 calc R . . . .
C9 C 0.4163(10) 0.3911(2) 0.2378(7) 0.0181(18) Uani 1 1 d D U . . .
N4 N 0.2713(8) 0.4208(4) 0.3892(6) 0.0218(19) Uani 1 1 d . U . . .
C10 C 1.0149(5) 0.5378(2) 0.6891(7) 0.026(2) Uani 1 1 d D U . . .
H10 H 1.0780 0.5264 0.7127 0.032 Uiso 1 1 calc R . . . .
C11 C 0.1298(4) 0.5052(3) 0.1233(6) 0.026(2) Uani 1 1 d D U . . .
H11 H 0.1286 0.5375 0.1395 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1572(4) 0.4845(5) 0.3411(7) 0.0246(19) Uani 1 1 d D U . . .
C13 C 0.2303(8) 0.5741(2) 0.5852(3) 0.028(2) Uani 1 1 d D U . . .
O33 O 0.8646(8) 0.7531(5) 0.4613(8) 0.049(3) Uani 1 1 d . U . . .
C14 C 0.7751(5) 0.4474(5) 0.6562(7) 0.024(2) Uani 1 1 d D U . . .
H14 H 0.7197 0.4266 0.6497 0.029 Uiso 1 1 calc R . . . .
N5 N 0.2404(8) 0.5119(5) 0.3400(6) 0.024(2) Uani 1 1 d . U . . .
N6 N 0.7681(9) 0.4145(5) -0.1105(7) 0.028(2) Uani 1 1 d . U . . .
O34 O 0.9919(8) 0.8098(4) 0.4636(7) 0.041(3) Uani 1 1 d . U . . .
C15 C 0.6007(6) 0.3314(4) 0.4608(3) 0.034(2) Uani 1 1 d D U . . .
H15 H 0.5417 0.3411 0.4279 0.040 Uiso 1 1 calc R . . . .
N7 N 0.2253(8) 0.3518(4) 0.0191(6) 0.0216(19) Uani 1 1 d . U . . .
C16 C 0.4156(5) 0.64310(19) 0.4214(8) 0.0216(18) Uani 1 1 d D U . . .
H16 H 0.3687 0.6485 0.4588 0.026 Uiso 1 1 calc R . . . .
C17 C 0.2923(6) 0.3878(3) -0.3793(5) 0.027(2) Uani 1 1 d D U . . .
H17 H 0.3235 0.3853 -0.4239 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7665(4) 0.6063(4) 0.7959(6) 0.028(2) Uani 1 1 d D U . . .
H18 H 0.7737 0.5802 0.7627 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1736(5) 0.4341(3) 0.3667(7) 0.0241(18) Uani 1 1 d D U . . .
C20 C 0.5220(12) 0.3166(5) 0.6874(8) 0.028(3) Uani 1 1 d . U . . .
H20A H 0.5579 0.2908 0.6666 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.4508 0.3121 0.6708 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.5375 0.3164 0.7445 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.4210(4) 0.5971(3) 0.0189(4) 0.0269(19) Uani 1 1 d D U . . .
C22 C 0.5909(9) 0.5384(2) 0.7822(7) 0.0146(17) Uani 1 1 d D U . . .
C23 C 0.6911(8) 0.4021(2) 0.1712(4) 0.032(2) Uani 1 1 d D U . . .
H23 H 0.6373 0.4041 0.2034 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4377(5) 0.2555(2) -0.1077(4) 0.030(2) Uani 1 1 d D U . . .
C25 C 0.9465(5) 0.45932(18) 0.6969(7) 0.025(2) Uani 1 1 d D U . . .
H25 H 1.0102 0.4474 0.7178 0.030 Uiso 1 1 calc R . . . .
C26 C 0.8302(5) 0.5692(2) 0.6198(6) 0.0208(18) Uani 1 1 d D U . . .
C27 C 0.1815(8) 0.5995(2) 0.5224(4) 0.036(2) Uani 1 1 d D U . . .
H27 H 0.1604 0.5842 0.4737 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7591(6) 0.5443(4) -0.0181(8) 0.026(2) Uani 1 1 d D U . . .
H28 H 0.6980 0.5556 -0.0064 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4878(7) 0.5665(2) 0.0754(5) 0.0234(18) Uani 1 1 d D U . . .
H29 H 0.5564 0.5793 0.0797 0.028 Uiso 1 1 calc R . . . .
C30 C 0.1349(5) 0.4130(2) 0.0722(5) 0.0216(18) Uani 1 1 d D U . . .
C31 C 0.6732(4) 0.6181(3) 0.8092(5) 0.0243(19) Uani 1 1 d D U . . .
C32 C -0.0021(4) 0.4220(2) 0.3421(7) 0.034(2) Uani 1 1 d D U . . .
H32 H -0.0569 0.4013 0.3413 0.040 Uiso 1 1 calc R . . . .
O35 O 1.0064(9) 0.7499(5) 0.5589(8) 0.052(3) Uani 1 1 d . U . . .
C33 C 0.9345(4) 0.5132(2) -0.0548(6) 0.028(2) Uani 1 1 d D U . . .
C34 C 0.8428(4) 0.5228(2) 0.6455(6) 0.0196(18) Uani 1 1 d D U . . .
C35 C 0.5100(10) 0.3354(2) -0.0656(7) 0.0201(18) Uani 1 1 d D U . . .
C36 C 0.0488(5) 0.4761(2) 0.1223(6) 0.027(2) Uani 1 1 d D U . . .
H36 H -0.0086 0.4880 0.1397 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6449(4) 0.4898(5) 0.4084(7) 0.0211(18) Uani 1 1 d D U . . .
C38 C 0.6112(5) 0.3388(4) 0.5402(3) 0.030(2) Uani 1 1 d D U . . .
C39 C -0.0312(5) 0.4006(2) 0.0915(6) 0.027(2) Uani 1 1 d D U . . .
H39 H -0.0891 0.4116 0.1092 0.032 Uiso 1 1 calc R . . . .
C40 C 0.3262(6) 0.4203(3) -0.3216(3) 0.023(2) Uani 1 1 d D U . . .
H40 H 0.3810 0.4400 -0.3268 0.028 Uiso 1 1 calc R . . . .
C41 C 0.7551(5) 0.6173(2) 0.3177(6) 0.030(2) Uani 1 1 d D U . . .
H41 H 0.7144 0.6361 0.2797 0.036 Uiso 1 1 calc R . . . .
C42 C 0.7375(8) 0.3538(2) 0.1817(3) 0.039(2) Uani 1 1 d D U . . .
C43 C 0.6479(10) 0.4122(5) 0.0877(4) 0.0268(19) Uani 1 1 d D U . . .
N8 N 0.7597(8) 0.4934(5) 0.6365(6) 0.0208(19) Uani 1 1 d . U . . .
C44 C 0.5330(6) 0.3636(2) 0.5760(5) 0.0236(19) Uani 1 1 d D U . . .
H44 H 0.4689 0.3470 0.5574 0.028 Uiso 1 1 calc R . . . .
C45 C 0.7527(4) 0.4933(2) 0.4033(7) 0.0240(18) Uani 1 1 d D U . . .
H45 H 0.7630 0.4740 0.3571 0.029 Uiso 1 1 calc R . . . .
C46 C 1.0229(5) 0.4965(2) -0.0721(6) 0.031(2) Uani 1 1 d D U . . .
H46 H 1.0801 0.5160 -0.0639 0.038 Uiso 1 1 calc R . . . .
C47 C 0.8071(11) 0.4256(6) 0.4746(9) 0.027(3) Uani 1 1 d . U . . .
H47A H 0.8245 0.4106 0.4279 0.041 Uiso 1 1 calc GR . . . .
H47B H 0.7387 0.4175 0.4789 0.041 Uiso 1 1 calc GR . . . .
H47C H 0.8516 0.4141 0.5209 0.041 Uiso 1 1 calc GR . . . .
C48 C 0.2047(5) 0.3945(3) -0.2490(5) 0.027(2) Uani 1 1 d D U . . .
H48 H 0.1753 0.3961 -0.2034 0.032 Uiso 1 1 calc R . . . .
C49 C 0.5294(5) 0.2839(2) -0.0803(7) 0.0249(19) Uani 1 1 d D U . . .
H49 H 0.5603 0.2701 -0.0290 0.030 Uiso 1 1 calc R . . . .
C50 C 0.2230(5) 0.5568(5) 0.3146(8) 0.028(2) Uani 1 1 d D U . . .
H50 H 0.2780 0.5766 0.3104 0.033 Uiso 1 1 calc R . . . .
C51 C -0.0284(5) 0.3555(2) 0.0608(6) 0.028(2) Uani 1 1 d D U . . .
H51 H -0.0850 0.3357 0.0569 0.034 Uiso 1 1 calc R . . . .
C52 C 0.0925(4) 0.4051(2) 0.3663(7) 0.0290(19) Uani 1 1 d D U . . .
C53 C 0.0487(5) 0.54628(15) 0.2964(7) 0.031(2) Uani 1 1 d D U . . .
H53 H -0.0161 0.5588 0.2823 0.037 Uiso 1 1 calc R . . . .
C54 C 0.4885(10) 0.5164(2) 0.0457(6) 0.0198(18) Uani 1 1 d D U . . .
C55 C 0.9439(4) 0.42280(17) -0.1135(6) 0.030(2) Uani 1 1 d D U . . .
C56 C 0.2132(5) 0.3588(4) -0.3721(4) 0.031(2) Uani 1 1 d D U . . .
H56 H 0.1890 0.3368 -0.4122 0.037 Uiso 1 1 calc R . . . .
C57 C 0.8602(4) 0.3486(3) -0.1503(8) 0.035(2) Uani 1 1 d D U . . .
H57 H 0.8633 0.3165 -0.1663 0.041 Uiso 1 1 calc R . . . .
C58 C 1.0273(5) 0.4511(2) -0.1015(7) 0.032(2) Uani 1 1 d D U . . .
H58 H 1.0879 0.4393 -0.1134 0.038 Uiso 1 1 calc R . . . .
C59 C 0.8410(4) 0.5730(3) 0.0013(7) 0.030(2) Uani 1 1 d D U . . .
H59 H 0.8375 0.6027 0.0267 0.036 Uiso 1 1 calc R . . . .
C60 C 0.3697(5) 0.2702(3) -0.1709(5) 0.034(2) Uani 1 1 d D U . . .
H60 H 0.3837 0.2978 -0.1988 0.041 Uiso 1 1 calc R . . . .
C61 C 0.4523(6) 0.6149(3) -0.0468(4) 0.030(2) Uani 1 1 d D U . . .
H61 H 0.5176 0.6079 -0.0549 0.036 Uiso 1 1 calc R . . . .
C62 C 0.8668(4) 0.4287(3) 0.6855(7) 0.027(2) Uani 1 1 d D U . . .
H62 H 0.8749 0.3958 0.6974 0.032 Uiso 1 1 calc R . . . .
C63 C 0.2857(6) 0.3752(3) 0.4114(7) 0.024(2) Uani 1 1 d D U . . .
H63 H 0.3517 0.3641 0.4249 0.029 Uiso 1 1 calc R . . . .
C64 C 0.5646(5) 0.6821(3) 0.3873(5) 0.027(2) Uani 1 1 d D U . . .
H64 H 0.5644 0.6581 0.3488 0.032 Uiso 1 1 calc R . . . .
C65 C 0.3129(9) 0.4632(2) -0.1975(3) 0.0198(18) Uani 1 1 d D U . . .
H65 H 0.3708 0.4805 -0.2120 0.024 Uiso 1 1 calc R . . . .
C66 C 0.6662(6) 0.6567(3) 0.8570(5) 0.030(2) Uani 1 1 d D U . . .
H66 H 0.6030 0.6657 0.8674 0.036 Uiso 1 1 calc R . . . .
C67 C 0.7717(6) 0.3677(5) -0.1374(7) 0.032(2) Uani 1 1 d D U . . .
H67 H 0.7131 0.3491 -0.1468 0.038 Uiso 1 1 calc R . . . .
C68 C 0.5217(9) 0.4142(2) 0.5487(6) 0.0179(18) Uani 1 1 d D U . . .
C69 C 0.9075(5) 0.6012(2) 0.6280(7) 0.0246(19) Uani 1 1 d D U . . .
C70 C 0.8503(5) 0.4855(2) -0.0677(6) 0.0260(19) Uani 1 1 d D U . . .
C71 C 0.7267(7) 0.5721(2) 0.3351(5) 0.028(2) Uani 1 1 d D U . . .
H71 H 0.6649 0.5603 0.3092 0.033 Uiso 1 1 calc R . . . .
C72 C 0.4826(13) 0.6108(6) 0.1925(9) 0.034(3) Uani 1 1 d . U . . .
H72A H 0.4478 0.6366 0.1616 0.051 Uiso 1 1 calc GR . . . .
H72B H 0.5539 0.6168 0.2008 0.051 Uiso 1 1 calc GR . . . .
H72C H 0.4603 0.6090 0.2431 0.051 Uiso 1 1 calc GR . . . .
C73 C 0.2097(4) 0.3437(3) 0.4155(7) 0.028(2) Uani 1 1 d D U . . .
H73 H 0.2229 0.3121 0.4338 0.034 Uiso 1 1 calc R . . . .
C74 C 0.2536(12) 0.5357(6) -0.1524(9) 0.032(3) Uani 1 1 d . U . . .
H74A H 0.3129 0.5516 -0.1644 0.049 Uiso 1 1 calc GR . . . .
H74B H 0.2656 0.5250 -0.0980 0.049 Uiso 1 1 calc GR . . . .
H74C H 0.1980 0.5581 -0.1603 0.049 Uiso 1 1 calc GR . . . .
C75 C 0.5267(11) 0.6448(5) 0.6636(8) 0.024(3) Uani 1 1 d . U . . .
H75A H 0.5239 0.6502 0.6075 0.035 Uiso 1 1 calc GR . . . .
H75B H 0.5661 0.6700 0.6929 0.035 Uiso 1 1 calc GR . . . .
H75C H 0.4596 0.6453 0.6758 0.035 Uiso 1 1 calc GR . . . .
C76 C 0.2598(9) 0.5975(2) 0.6550(4) 0.032(2) Uani 1 1 d D U . . .
H76 H 0.2930 0.5800 0.6983 0.039 Uiso 1 1 calc R . . . .
C77 C 0.8043(4) 0.6599(3) 0.5610(7) 0.025(2) Uani 1 1 d D U . . .
H77 H 0.7939 0.6906 0.5384 0.030 Uiso 1 1 calc R . . . .
C78 C 0.7269(6) 0.6281(3) 0.5558(8) 0.022(2) Uani 1 1 d D U . . .
H78 H 0.6635 0.6380 0.5303 0.026 Uiso 1 1 calc R . . . .
C79 C 0.1292(4) 0.5754(3) 0.2943(8) 0.031(2) Uani 1 1 d D U . . .
H79 H 0.1201 0.6077 0.2790 0.037 Uiso 1 1 calc R . . . .
C80 C -0.0178(5) 0.4687(2) 0.3192(7) 0.034(2) Uani 1 1 d D U . . .
H80 H -0.0834 0.4800 0.3037 0.041 Uiso 1 1 calc R . . . .
C81 C 0.1139(5) 0.3593(2) 0.3924(7) 0.030(2) Uani 1 1 d D U . . .
H81 H 0.0610 0.3379 0.3946 0.036 Uiso 1 1 calc R . . . .
C82 C 0.1693(7) 0.3620(3) -0.3065(4) 0.032(2) Uani 1 1 d D U . . .
H82 H 0.1151 0.3421 -0.3008 0.038 Uiso 1 1 calc R . . . .
C83 C 0.8552(4) 0.4406(2) -0.0986(6) 0.0271(19) Uani 1 1 d D U . . .
C84 C 0.0608(4) 0.4993 0.3187(7) 0.030(2) Uani 1 1 d D U . . .
O36 O 1.0192(9) 0.7302(5) 0.4299(8) 0.054(3) Uani 1 1 d . U . . .
C85 C 0.1646(6) 0.2987(3) 0.2338(6) 0.035(2) Uani 1 1 d D U . . .
H85 H 0.0990 0.3091 0.2154 0.042 Uiso 1 1 calc R . . . .
C86 C 0.3924(5) 0.6423(4) -0.1013(5) 0.034(2) Uani 1 1 d D U . . .
H86 H 0.4157 0.6535 -0.1464 0.041 Uiso 1 1 calc R . . . .
C87 C 0.1380(5) 0.3674(2) 0.0432(6) 0.0234(18) Uani 1 1 d D U . . .
C88 C 0.4612(8) 0.5949(2) 0.4374(7) 0.0174(17) Uani 1 1 d D U . . .
C89 C 0.1028(10) 0.4839(6) 0.5364(9) 0.032(3) Uani 1 1 d . U . . .
H89A H 0.0575 0.4746 0.4890 0.047 Uiso 1 1 calc GR . . . .
H89B H 0.0745 0.5105 0.5614 0.047 Uiso 1 1 calc GR . . . .
H89C H 0.1129 0.4568 0.5724 0.047 Uiso 1 1 calc GR . . . .
C90 C 0.5852(5) 0.5911(2) 0.7686(6) 0.0181(18) Uani 1 1 d D U . . .
H90 H 0.5254 0.6032 0.7882 0.022 Uiso 1 1 calc R . . . .
C91 C 0.2441(3) 0.3249(3) 0.2183(7) 0.031(2) Uani 1 1 d D U . . .
H91 H 0.2323 0.3530 0.1878 0.038 Uiso 1 1 calc R . . . .
C92 C 0.9015(7) 0.6076(2) 0.4127(5) 0.031(2) Uani 1 1 d D U . . .
H92 H 0.9610 0.6202 0.4413 0.037 Uiso 1 1 calc R . . . .
C93 C 0.3403(4) 0.3115(2) 0.2460(5) 0.0261(19) Uani 1 1 d D U . . .
C94 C 0.4923(5) 0.6816(2) 0.4337(4) 0.0238(19) Uani 1 1 d D U . . .
C95 C 0.4178(6) 0.2136(2) -0.0720(6) 0.035(2) Uani 1 1 d D U . . .
H95 H 0.4653 0.2014 -0.0306 0.042 Uiso 1 1 calc R . . . .
C96 C 0.8719(5) 0.5620(2) 0.4269(6) 0.027(2) Uani 1 1 d D U . . .
H96 H 0.9131 0.5431 0.4643 0.032 Uiso 1 1 calc R . . . .
C97 C 0.9441(5) 0.3765 -0.1399(7) 0.033(2) Uani 1 1 d D U . . .
H97 H 1.0039 0.3635 -0.1513 0.040 Uiso 1 1 calc R . . . .
C98 C 1.0050(10) 0.5848(2) 0.6662(7) 0.027(2) Uani 1 1 d D U . . .
H98 H 1.0598 0.6059 0.6749 0.032 Uiso 1 1 calc R . . . .
C99 C 0.2820(6) 0.2464(3) -0.1948(6) 0.040(2) Uani 1 1 d D U . . .
H99 H 0.2350 0.2582 -0.2368 0.048 Uiso 1 1 calc R . . . .
C100 C 0.2981(5) 0.6531(4) -0.0890(4) 0.036(2) Uani 1 1 d D U . . .
H100 H 0.2569 0.6729 -0.1250 0.043 Uiso 1 1 calc R . . . .
C101 C 0.6993(4) 0.3253(4) 0.5853(5) 0.036(2) Uani 1 1 d D U . . .
H101 H 0.7093 0.3317 0.6397 0.044 Uiso 1 1 calc R . . . .
C102 C 0.7843(5) 0.5431(2) 0.3886(5) 0.0237(19) Uani 1 1 d D U . . .
C103 C 0.2252(6) 0.3091(3) -0.0132(8) 0.024(2) Uani 1 1 d D U . . .
H103 H 0.2838 0.2985 -0.0302 0.028 Uiso 1 1 calc R . . . .
C104 C 0.7478(4) 0.6827(4) 0.8903(7) 0.032(2) Uani 1 1 d D U . . .
H104 H 0.7404 0.7094 0.9222 0.039 Uiso 1 1 calc R . . . .
C105 C 0.0554(4) 0.3387(2) 0.0356(5) 0.0272(19) Uani 1 1 d D U . . .
C106 C 0.6370(6) 0.7166(2) 0.3952(5) 0.029(2) Uani 1 1 d D U . . .
H106 H 0.6852 0.7168 0.3619 0.035 Uiso 1 1 calc R . . . .
C107 C 0.1444(4) 0.2791(3) -0.0235(6) 0.027(2) Uani 1 1 d D U . . .
H107 H 0.1469 0.2489 -0.0475 0.032 Uiso 1 1 calc R . . . .
C108 C 0.1816(5) 0.2573(3) 0.2764(6) 0.038(2) Uani 1 1 d D U . . .
H108 H 0.1274 0.2384 0.2859 0.045 Uiso 1 1 calc R . . . .
C109 C 0.4552(13) 0.2854(5) 0.1225(9) 0.032(3) Uani 1 1 d . U . . .
H10A H 0.4542 0.2830 0.0662 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.4087 0.2624 0.1383 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.5220 0.2786 0.1503 0.049 Uiso 1 1 calc GR . . . .
C110 C 0.9283(5) 0.5563(2) -0.0181(6) 0.031(2) Uani 1 1 d D U . . .
H110 H 0.9862 0.5752 -0.0058 0.037 Uiso 1 1 calc R . . . .
C111 C 0.8404(5) 0.6694(3) 0.8770(5) 0.033(2) Uani 1 1 d D U . . .
H111 H 0.8973 0.6865 0.9006 0.039 Uiso 1 1 calc R . . . .
C112 C 0.0599(5) 0.2945(2) 0.0022(6) 0.030(2) Uani 1 1 d D U . . .
H112 H 0.0038 0.2742 -0.0032 0.036 Uiso 1 1 calc R . . . .
C113 C 0.3256(4) 0.6080(4) 0.0283(5) 0.029(2) Uani 1 1 d D U . . .
H113 H 0.3019 0.5962 0.0729 0.035 Uiso 1 1 calc R . . . .
C114 C 0.5680(5) 0.7502(3) 0.4999(5) 0.029(2) Uani 1 1 d D U . . .
H114 H 0.5706 0.7730 0.5406 0.035 Uiso 1 1 calc R . . . .
C115 C 0.6749(5) 0.3099(4) 0.4287(5) 0.040(2) Uani 1 1 d D U . . .
H115 H 0.6661 0.3048 0.3739 0.049 Uiso 1 1 calc R . . . .
C116 C 0.8970(5) 0.6469(2) 0.5991(6) 0.026(2) Uani 1 1 d D U . . .
H116 H 0.9510 0.6685 0.6052 0.032 Uiso 1 1 calc R . . . .
C117 C 0.6388(6) 0.7510(3) 0.4521(4) 0.030(2) Uani 1 1 d D U . . .
H117 H 0.6882 0.7750 0.4583 0.036 Uiso 1 1 calc R . . . .
C118 C 0.3309(5) 0.1889(4) -0.0948(5) 0.040(2) Uani 1 1 d D U . . .
H118 H 0.3177 0.1609 -0.0677 0.048 Uiso 1 1 calc R . . . .
C119 C 0.7821(9) 0.2779(3) 0.1308(5) 0.049(3) Uani 1 1 d D U . . .
H119 H 0.7783 0.2565 0.0881 0.059 Uiso 1 1 calc R . . . .
C120 C 0.8438(5) 0.6348(3) 0.3566(5) 0.032(2) Uani 1 1 d D U . . .
H120 H 0.8652 0.6657 0.3447 0.038 Uiso 1 1 calc R . . . .
C121 C 0.7892(8) 0.3407(3) 0.2536(4) 0.046(3) Uani 1 1 d D U . . .
H121 H 0.7936 0.3622 0.2961 0.055 Uiso 1 1 calc R . . . .
C122 C 0.7736(6) 0.3028(4) 0.5547(4) 0.043(3) Uani 1 1 d D U . . .
H122 H 0.8319 0.2923 0.5878 0.052 Uiso 1 1 calc R . . . .
C123 C 0.8497(6) 0.6311(3) 0.8291(5) 0.031(2) Uani 1 1 d D U . . .
H123 H 0.9130 0.6219 0.8191 0.037 Uiso 1 1 calc R . . . .
C124 C 0.7385(9) 0.3221(2) 0.1211(4) 0.043(3) Uani 1 1 d D U . . .
H124 H 0.7075 0.3313 0.0703 0.052 Uiso 1 1 calc R . . . .
C125 C 0.2963(12) 0.6853(6) 0.3304(10) 0.036(3) Uani 1 1 d . U . . .
H12A H 0.2563 0.6827 0.2783 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.3356 0.7146 0.3336 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.2528 0.6862 0.3697 0.055 Uiso 1 1 calc GR . . . .
C126 C 0.2771(4) 0.2431(3) 0.3051(7) 0.037(2) Uani 1 1 d D U . . .
H126 H 0.2889 0.2149 0.3354 0.044 Uiso 1 1 calc R . . . .
O37 O 0.9612(13) 0.6670(7) 0.1072(12) 0.096(4) Uani 1 1 d . U . . .
C127 C 0.1942(9) 0.6702(3) 0.6011(4) 0.042(3) Uani 1 1 d D U . . .
H127 H 0.1816 0.7032 0.6058 0.050 Uiso 1 1 calc R . . . .
O38 O 1.0585(15) 0.6867(7) 0.0268(12) 0.104(4) Uani 1 1 d . U . . .
C128 C 0.2428(9) 0.6453(2) 0.6646(5) 0.038(2) Uani 1 1 d D U . . .
H128 H 0.2639 0.6606 0.7132 0.046 Uiso 1 1 calc R . . . .
C129 C 0.2634(7) 0.6352(3) -0.0248(4) 0.035(2) Uani 1 1 d D U . . .
H129 H 0.1977 0.6416 -0.0173 0.042 Uiso 1 1 calc R . . . .
C130 C 0.4936(6) 0.7167(2) 0.4893(5) 0.025(2) Uani 1 1 d D U . . .
H130 H 0.4429 0.7178 0.5204 0.030 Uiso 1 1 calc R . . . .
C131 C 0.1637(10) 0.6474(2) 0.5309(4) 0.041(3) Uani 1 1 d D U . . .
H131 H 0.1299 0.6649 0.4878 0.049 Uiso 1 1 calc R . . . .
C132 C 0.3551(6) 0.2702(2) 0.2893(5) 0.031(2) Uani 1 1 d D U . . .
H132 H 0.4208 0.2602 0.3088 0.037 Uiso 1 1 calc R . . . .
C133 C 0.7616(6) 0.2958(5) 0.4751(3) 0.045(3) Uani 1 1 d D U . . .
H133 H 0.8127 0.2814 0.4525 0.054 Uiso 1 1 calc R . . . .
C134 C 0.8314(11) 0.2653(3) 0.2038(4) 0.053(3) Uani 1 1 d D U . . .
H134 H 0.8628 0.2352 0.2119 0.063 Uiso 1 1 calc R . . . .
C135 C 0.8347(10) 0.2969(2) 0.2650(5) 0.051(3) Uani 1 1 d D U . . .
H135 H 0.8685 0.2884 0.3153 0.062 Uiso 1 1 calc R . . . .
C136 C 0.2632(7) 0.2050(3) -0.1570(5) 0.043(3) Uani 1 1 d D U . . .
H136 H 0.2039 0.1878 -0.1739 0.051 Uiso 1 1 calc R . . . .
O39 O 1.0961(13) 0.7117(7) 0.1506(12) 0.097(4) Uani 1 1 d . U . . .
C137 C 0.6489(14) 0.2365(7) -0.1321(11) 0.048(4) Uani 1 1 d . U . . .
H13A H 0.6034 0.2133 -0.1610 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.6703 0.2251 -0.0787 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.7066 0.2404 -0.1579 0.072 Uiso 1 1 calc GR . . . .
O40 O 1.1181(12) 0.6314(6) 0.1151(10) 0.076(4) Uani 1 1 d . U . . .
C138 C 0.7289(13) 0.4851(6) 0.1907(9) 0.039(4) Uani 1 1 d . U . . .
H13D H 0.7229 0.4948 0.1360 0.059 Uiso 1 1 calc GR . . . .
H13E H 0.7748 0.5065 0.2234 0.059 Uiso 1 1 calc GR . . . .
H13F H 0.6639 0.4867 0.2068 0.059 Uiso 1 1 calc GR . . . .
O41 O -0.0069(17) 0.2690(7) -0.2638(11) 0.119(8) Uani 1 1 d . U . . .
H41A H -0.0683 0.2628 -0.2747 0.179 Uiso 1 1 d R . . . .
H41B H 0.0210 0.2459 -0.2828 0.179 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu2 4.1688(11) . ?
Eu1 O3 2.403(9) . ?
Eu1 O9 2.402(8) . ?
Eu1 O12 2.293(9) . ?
Eu1 O15 2.359(9) . ?
Eu1 O16 2.349(10) . ?
Eu1 O20 2.601(9) . ?
Eu1 O21 2.938(9) . ?
Eu1 C2 3.050(6) . ?
Eu1 N3 2.604(11) . ?
Eu1 N8 2.595(11) . ?
Eu2 O5 2.392(9) . ?
Eu2 O8 2.499(9) . ?
Eu2 O12 2.974(10) . ?
Eu2 O13 2.440(9) . ?
Eu2 O14 2.417(9) . ?
Eu2 O21 2.347(8) . ?
Eu2 O25 2.385(9) . ?
Eu2 N4 2.599(12) . ?
Eu2 N5 2.606(12) . ?
Eu2 C37 3.087(6) . ?
Eu3 Eu4 4.1522(11) . ?
Eu3 O1 2.642(9) . ?
Eu3 O6 2.364(9) . ?
Eu3 O18 2.398(8) . ?
Eu3 N1 2.613(10) . ?
Eu3 O22 2.307(9) . ?
Eu3 O26 2.455(9) . ?
Eu3 C1 2.909(6) . ?
Eu3 O28 2.387(10) . ?
Eu3 O32 2.695(9) . ?
Eu3 N7 2.622(12) . ?
Eu4 O1 2.350(8) . ?
Eu4 O2 2.467(8) 1_554 ?
Eu4 O4 2.429(9) . ?
Eu4 O19 2.401(9) . ?
Eu4 O22 2.992(10) . ?
Eu4 N2 2.594(12) . ?
Eu4 O24 2.403(9) . ?
Eu4 O29 2.393(10) . ?
Eu4 N6 2.582(12) . ?
Eu4 C43 3.058(7) . ?
Cl1 O33 1.446(11) . ?
Cl1 O34 1.447(11) . ?
Cl1 O35 1.432(13) . ?
Cl1 O36 1.448(13) . ?
Cl2 O37 1.344(18) . ?
Cl2 O38 1.45(2) . ?
Cl2 O39 1.402(17) . ?
Cl2 O40 1.398(15) . ?
O1 C1 1.270(14) . ?
O2 Eu4 2.467(8) 1_556 ?
O2 C22 1.229(13) . ?
O3 C2 1.260(14) . ?
O5 C68 1.247(14) . ?
O6 C35 1.276(14) . ?
O7 C65 1.438(14) . ?
O7 C74 1.451(17) . ?
O8 C9 1.236(13) . ?
O9 C22 1.281(14) . ?
O10 C45 1.424(13) . ?
O10 C47 1.367(18) . ?
O11 C23 1.445(15) . ?
O11 C138 1.44(2) . ?
O12 C37 1.279(14) . ?
O13 C37 1.245(14) . ?
O15 C88 1.262(14) . ?
O16 C68 1.282(13) . ?
O17 C20 1.435(18) . ?
O17 C44 1.416(13) . ?
O18 C9 1.259(14) . ?
O19 C54 1.257(15) . ?
O20 C75 1.430(16) . ?
O20 C90 1.463(13) . ?
N1 C6 1.322(17) . ?
N1 C30 1.418(13) . ?
O21 C2 1.276(14) . ?
O22 C43 1.291(15) . ?
O23 C29 1.434(13) . ?
O23 C72 1.426(18) . ?
N2 C28 1.322(16) . ?
N2 C70 1.404(13) . ?
O24 C43 1.244(15) . ?
O25 C88 1.276(13) . ?
O26 C1 1.233(14) . ?
C1 C65 1.5000(3) . ?
O27 C8 1.431(13) . ?
O27 C89 1.424(17) . ?
O28 C54 1.263(14) . ?
C2 C8 1.5000(3) . ?
O29 C35 1.232(14) . ?
C3 C10 1.3800(3) . ?
C3 C25 1.3800(3) . ?
C3 C34 1.3800(3) . ?
O30 C16 1.419(15) . ?
O30 C125 1.431(18) . ?
O31 C49 1.421(14) . ?
O31 C137 1.39(2) . ?
C4 C30 1.3800(3) . ?
C4 C36 1.3800(3) . ?
C4 C39 1.3800(3) . ?
C5 O32 1.434(13) . ?
C5 C9 1.5000(3) . ?
C5 C93 1.5000(3) . ?
O32 C109 1.443(17) . ?
C6 C11 1.3800(3) . ?
N3 C26 1.401(13) . ?
N3 C78 1.312(15) . ?
C7 C40 1.3800(3) . ?
C7 C48 1.3800(3) . ?
C7 C65 1.5000(3) . ?
C8 C13 1.5000(3) . ?
N4 C19 1.384(15) . ?
N4 C63 1.343(16) . ?
C10 C98 1.3800(3) . ?
C11 C36 1.3800(3) . ?
C12 N5 1.380(16) . ?
C12 C19 1.490(16) . ?
C12 C84 1.3800(3) . ?
C13 C27 1.3800(3) . ?
C13 C76 1.3800(3) . ?
C14 N8 1.346(17) . ?
C14 C62 1.3800(3) . ?
N5 C50 1.346(17) . ?
N6 C67 1.399(18) . ?
N6 C83 1.389(14) . ?
C15 C38 1.3800(3) . ?
C15 C115 1.3800(3) . ?
N7 C87 1.404(13) . ?
N7 C103 1.327(16) . ?
C16 C88 1.5000(3) . ?
C16 C94 1.5000(3) . ?
C17 C40 1.3800(3) . ?
C17 C56 1.3800(3) . ?
C18 C31 1.3800(3) . ?
C18 C123 1.3800(3) . ?
C19 C52 1.3800(3) . ?
C21 C29 1.5000(3) . ?
C21 C61 1.3800(3) . ?
C21 C113 1.3800(3) . ?
C22 C90 1.5000(3) . ?
C23 C42 1.5000(3) . ?
C23 C43 1.5000(3) . ?
C24 C49 1.5000(3) . ?
C24 C60 1.3800(3) . ?
C24 C95 1.3800(3) . ?
C25 C62 1.3800(3) . ?
C26 C34 1.3800(3) . ?
C26 C69 1.3800(3) . ?
C27 C131 1.3800(3) . ?
C28 C59 1.3800(3) . ?
C29 C54 1.5000(3) . ?
C30 C87 1.3800(3) . ?
C31 C66 1.3800(3) . ?
C31 C90 1.5000(3) . ?
C32 C52 1.3800(3) . ?
C32 C80 1.3800(3) . ?
C33 C46 1.3800(3) . ?
C33 C70 1.3800(3) . ?
C33 C110 1.3800(3) . ?
C34 N8 1.397(13) . ?
C35 C49 1.5000(3) . ?
C37 C45 1.5000(3) . ?
C38 C44 1.5000(3) . ?
C38 C101 1.3800(3) . ?
C39 C51 1.3800(3) . ?
C41 C71 1.3800(3) . ?
C41 C120 1.3800(3) . ?
C42 C121 1.3800(3) . ?
C42 C124 1.3800(3) . ?
C44 C68 1.5000(3) . ?
C45 C102 1.5000(3) . ?
C46 C58 1.3800(3) . ?
C48 C82 1.3800(3) . ?
C50 C79 1.3800(3) . ?
C51 C105 1.3800(3) . ?
C52 C81 1.3800(3) . ?
C53 C79 1.3800(3) . ?
C53 C84 1.3800(3) . ?
C55 C58 1.3800(3) . ?
C55 C83 1.3800(3) . ?
C55 C97 1.3800(3) . ?
C56 C82 1.3800(3) . ?
C57 C67 1.3800(3) . ?
C57 C97 1.3800(3) . ?
C59 C110 1.3800(3) . ?
C60 C99 1.3800(3) . ?
C61 C86 1.3800(3) . ?
C63 C73 1.3800(3) . ?
C64 C94 1.3800(3) . ?
C64 C106 1.3800(3) . ?
C66 C104 1.3800(3) . ?
C69 C98 1.464(15) . ?
C69 C116 1.3800(3) . ?
C70 C83 1.3800(3) . ?
C71 C102 1.3800(3) . ?
C73 C81 1.3800(3) . ?
C76 C128 1.3800(3) . ?
C77 C78 1.3800(3) . ?
C77 C116 1.3800(3) . ?
C80 C84 1.3800(3) . ?
C85 C91 1.3800(3) . ?
C85 C108 1.3800(3) . ?
C86 C100 1.3800(3) . ?
C87 C105 1.3800(3) . ?
C91 C93 1.3800(3) . ?
C92 C96 1.3800(3) . ?
C92 C120 1.3800(3) . ?
C93 C132 1.3800(3) . ?
C94 C130 1.3800(3) . ?
C95 C118 1.3800(3) . ?
C96 C102 1.3800(3) . ?
C99 C136 1.3800(3) . ?
C100 C129 1.3800(3) . ?
C101 C122 1.3800(3) . ?
C103 C107 1.3800(3) . ?
C104 C111 1.3800(3) . ?
C105 C112 1.3800(3) . ?
C106 C117 1.3800(3) . ?
C107 C112 1.3800(3) . ?
C108 C126 1.3800(3) . ?
C111 C123 1.3800(3) . ?
C113 C129 1.3800(3) . ?
C114 C117 1.3800(3) . ?
C114 C130 1.3800(3) . ?
C115 C133 1.3800(3) . ?
C118 C136 1.3800(3) . ?
C119 C124 1.3800(3) . ?
C119 C134 1.3800(3) . ?
C121 C135 1.3800(3) . ?
C122 C133 1.3800(3) . ?
C126 C132 1.3800(3) . ?
C127 C128 1.3800(3) . ?
C127 C131 1.3800(3) . ?
C134 C135 1.3800(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 Eu2 80.6(2) . . ?
O3 Eu1 O20 69.9(3) . . ?
O3 Eu1 O21 47.5(3) . . ?
O3 Eu1 C2 23.0(3) . . ?
O3 Eu1 N3 141.4(4) . . ?
O3 Eu1 N8 138.6(3) . . ?
O9 Eu1 Eu2 139.9(2) . . ?
O9 Eu1 O3 74.7(3) . . ?
O9 Eu1 O20 62.2(3) . . ?
O9 Eu1 O21 116.4(3) . . ?
O9 Eu1 C2 95.4(3) . . ?
O9 Eu1 N3 98.6(3) . . ?
O9 Eu1 N8 67.7(3) . . ?
O12 Eu1 Eu2 43.8(2) . . ?
O12 Eu1 O3 124.3(3) . . ?
O12 Eu1 O9 142.8(3) . . ?
O12 Eu1 O15 78.8(3) . . ?
O12 Eu1 O16 77.5(3) . . ?
O12 Eu1 O20 150.0(3) . . ?
O12 Eu1 O21 77.0(3) . . ?
O12 Eu1 C2 101.5(3) . . ?
O12 Eu1 N3 84.2(3) . . ?
O12 Eu1 N8 81.1(3) . . ?
O15 Eu1 Eu2 65.7(2) . . ?
O15 Eu1 O3 81.8(3) . . ?
O15 Eu1 O9 138.3(3) . . ?
O15 Eu1 O20 77.6(3) . . ?
O15 Eu1 O21 65.0(3) . . ?
O15 Eu1 C2 71.5(3) . . ?
O15 Eu1 N3 79.0(3) . . ?
O15 Eu1 N8 138.7(3) . . ?
O16 Eu1 Eu2 67.8(2) . . ?
O16 Eu1 O3 77.7(3) . . ?
O16 Eu1 O9 76.3(3) . . ?
O16 Eu1 O15 131.4(3) . . ?
O16 Eu1 O20 132.4(3) . . ?
O16 Eu1 O21 68.7(3) . . ?
O16 Eu1 C2 72.6(3) . . ?
O16 Eu1 N3 138.7(3) . . ?
O16 Eu1 N8 77.4(3) . . ?
O20 Eu1 Eu2 135.6(2) . . ?
O20 Eu1 O21 108.8(3) . . ?
O20 Eu1 C2 88.2(3) . . ?
O20 Eu1 N3 73.4(3) . . ?
O21 Eu1 Eu2 33.17(17) . . ?
O21 Eu1 C2 24.5(3) . . ?
C2 Eu1 Eu2 57.7(2) . . ?
N3 Eu1 Eu2 120.1(2) . . ?
N3 Eu1 O21 141.9(3) . . ?
N3 Eu1 C2 148.0(4) . . ?
N8 Eu1 Eu2 118.7(3) . . ?
N8 Eu1 O20 105.3(3) . . ?
N8 Eu1 O21 142.7(3) . . ?
N8 Eu1 C2 148.4(4) . . ?
N8 Eu1 N3 63.3(4) . . ?
O5 Eu2 Eu1 63.4(2) . . ?
O5 Eu2 O8 75.7(3) . . ?
O5 Eu2 O12 65.6(3) . . ?
O5 Eu2 O13 84.0(3) . . ?
O5 Eu2 O14 145.2(3) . . ?
O5 Eu2 N4 75.8(3) . . ?
O5 Eu2 N5 132.7(3) . . ?
O5 Eu2 C37 73.7(3) . . ?
O8 Eu2 Eu1 132.7(2) . . ?
O8 Eu2 O12 109.6(3) . . ?
O8 Eu2 N4 67.0(3) . . ?
O8 Eu2 N5 105.9(3) . . ?
O8 Eu2 C37 90.9(3) . . ?
O12 Eu2 Eu1 32.26(16) . . ?
O12 Eu2 C37 24.3(3) . . ?
O13 Eu2 Eu1 78.8(2) . . ?
O13 Eu2 O8 74.0(3) . . ?
O13 Eu2 O12 46.6(3) . . ?
O13 Eu2 N4 139.4(4) . . ?
O13 Eu2 N5 142.9(3) . . ?
O13 Eu2 C37 22.3(3) . . ?
O14 Eu2 Eu1 134.8(2) . . ?
O14 Eu2 O8 72.5(3) . . ?
O14 Eu2 O12 112.9(3) . . ?
O14 Eu2 O13 74.2(3) . . ?
O14 Eu2 N4 103.6(3) . . ?
O14 Eu2 N5 70.8(3) . . ?
O14 Eu2 C37 93.0(3) . . ?
O21 Eu2 Eu1 43.2(2) . . ?
O21 Eu2 O5 73.5(3) . . ?
O21 Eu2 O8 142.8(3) . . ?
O21 Eu2 O12 75.5(3) . . ?
O21 Eu2 O13 122.0(3) . . ?
O21 Eu2 O14 141.2(3) . . ?
O21 Eu2 O25 73.1(3) . . ?
O21 Eu2 N4 85.6(3) . . ?
O21 Eu2 N5 81.1(3) . . ?
O21 Eu2 C37 99.7(3) . . ?
O25 Eu2 Eu1 65.5(2) . . ?
O25 Eu2 O5 128.7(3) . . ?
O25 Eu2 O8 143.9(3) . . ?
O25 Eu2 O12 69.1(3) . . ?
O25 Eu2 O13 82.0(3) . . ?
O25 Eu2 O14 75.2(3) . . ?
O25 Eu2 N4 137.7(3) . . ?
O25 Eu2 N5 77.7(4) . . ?
O25 Eu2 C37 74.9(3) . . ?
N4 Eu2 Eu1 120.3(2) . . ?
N4 Eu2 O12 140.4(3) . . ?
N4 Eu2 N5 62.8(4) . . ?
N4 Eu2 C37 146.0(4) . . ?
N5 Eu2 Eu1 118.9(3) . . ?
N5 Eu2 O12 143.6(3) . . ?
N5 Eu2 C37 151.1(4) . . ?
C37 Eu2 Eu1 56.5(2) . . ?
O1 Eu3 Eu4 31.53(18) . . ?
O1 Eu3 C1 25.9(3) . . ?
O1 Eu3 O32 140.9(3) . . ?
O6 Eu3 Eu4 67.9(2) . . ?
O6 Eu3 O1 71.4(3) . . ?
O6 Eu3 O18 131.7(3) . . ?
O6 Eu3 N1 139.6(3) . . ?
O6 Eu3 O26 87.6(3) . . ?
O6 Eu3 C1 78.1(3) . . ?
O6 Eu3 O28 135.7(3) . . ?
O6 Eu3 O32 73.9(3) . . ?
O6 Eu3 N7 78.8(3) . . ?
O18 Eu3 Eu4 121.4(2) . . ?
O18 Eu3 O1 143.4(3) . . ?
O18 Eu3 N1 69.8(3) . . ?
O18 Eu3 O26 138.3(3) . . ?
O18 Eu3 C1 149.5(3) . . ?
O18 Eu3 O32 59.4(3) . . ?
O18 Eu3 N7 99.3(3) . . ?
N1 Eu3 Eu4 136.8(3) . . ?
N1 Eu3 O1 113.0(3) . . ?
N1 Eu3 C1 91.5(3) . . ?
N1 Eu3 O32 105.0(3) . . ?
N1 Eu3 N7 62.7(4) . . ?
O22 Eu3 Eu4 44.7(2) . . ?
O22 Eu3 O1 76.3(3) . . ?
O22 Eu3 O6 74.4(3) . . ?
O22 Eu3 O18 83.6(3) . . ?
O22 Eu3 N1 145.8(4) . . ?
O22 Eu3 O26 126.9(3) . . ?
O22 Eu3 C1 102.1(3) . . ?
O22 Eu3 O28 76.0(3) . . ?
O22 Eu3 O32 77.5(3) . . ?
O22 Eu3 N7 145.8(4) . . ?
O26 Eu3 Eu4 82.2(2) . . ?
O26 Eu3 O1 50.6(3) . . ?
O26 Eu3 N1 70.1(3) . . ?
O26 Eu3 C1 24.8(3) . . ?
O26 Eu3 O32 144.6(3) . . ?
O26 Eu3 N7 71.8(3) . . ?
C1 Eu3 Eu4 57.4(2) . . ?
O28 Eu3 Eu4 67.8(2) . . ?
O28 Eu3 O1 70.1(3) . . ?
O28 Eu3 O18 75.6(3) . . ?
O28 Eu3 N1 76.8(3) . . ?
O28 Eu3 O26 84.6(3) . . ?
O28 Eu3 C1 76.8(3) . . ?
O28 Eu3 O32 129.6(3) . . ?
O28 Eu3 N7 137.9(3) . . ?
O32 Eu3 Eu4 116.5(2) . . ?
O32 Eu3 C1 151.1(3) . . ?
N7 Eu3 Eu4 138.3(2) . . ?
N7 Eu3 O1 114.6(3) . . ?
N7 Eu3 C1 92.5(3) . . ?
N7 Eu3 O32 75.0(3) . . ?
O1 Eu4 Eu3 36.0(2) . . ?
O1 Eu4 O2 89.3(3) . 1_554 ?
O1 Eu4 O4 84.7(3) . . ?
O1 Eu4 O19 73.1(3) . . ?
O1 Eu4 O22 68.9(3) . . ?
O1 Eu4 N2 147.6(4) . . ?
O1 Eu4 O24 115.9(3) . . ?
O1 Eu4 O29 73.1(3) . . ?
O1 Eu4 N6 149.6(4) . . ?
O1 Eu4 C43 93.4(3) . . ?
O2 Eu4 Eu3 117.20(19) 1_554 . ?
O2 Eu4 O22 137.5(3) 1_554 . ?
O2 Eu4 N2 69.0(3) 1_554 . ?
O2 Eu4 N6 105.5(3) 1_554 . ?
O2 Eu4 C43 140.2(3) 1_554 . ?
O4 Eu4 Eu3 113.9(2) . . ?
O4 Eu4 O2 72.4(3) . 1_554 ?
O4 Eu4 O22 136.7(3) . . ?
O4 Eu4 N2 109.6(3) . . ?
O4 Eu4 N6 75.1(3) . . ?
O4 Eu4 C43 147.4(4) . . ?
O19 Eu4 Eu3 64.4(2) . . ?
O19 Eu4 O2 73.6(3) . 1_554 ?
O19 Eu4 O4 139.2(3) . . ?
O19 Eu4 O22 65.4(3) . . ?
O19 Eu4 N2 77.7(3) . . ?
O19 Eu4 O24 78.8(3) . . ?
O19 Eu4 N6 136.2(4) . . ?
O19 Eu4 C43 69.3(3) . . ?
O22 Eu4 Eu3 32.87(17) . . ?
O22 Eu4 C43 24.6(3) . . ?
N2 Eu4 Eu3 135.8(2) . . ?
N2 Eu4 O22 111.0(3) . . ?
N2 Eu4 C43 89.2(4) . . ?
O24 Eu4 Eu3 79.9(2) . . ?
O24 Eu4 O2 134.9(3) . 1_554 ?
O24 Eu4 O4 141.9(3) . . ?
O24 Eu4 O22 47.0(3) . . ?
O24 Eu4 N2 70.8(3) . . ?
O24 Eu4 N6 72.0(3) . . ?
O24 Eu4 C43 22.5(3) . . ?
O29 Eu4 Eu3 64.4(2) . . ?
O29 Eu4 O2 143.8(3) . 1_554 ?
O29 Eu4 O4 74.6(3) . . ?
O29 Eu4 O19 127.4(3) . . ?
O29 Eu4 O22 65.3(3) . . ?
O29 Eu4 N2 138.0(4) . . ?
O29 Eu4 O24 81.2(3) . . ?
O29 Eu4 N6 79.7(4) . . ?
O29 Eu4 C43 73.8(4) . . ?
N6 Eu4 Eu3 137.2(3) . . ?
N6 Eu4 O22 111.6(3) . . ?
N6 Eu4 N2 62.4(4) . . ?
N6 Eu4 C43 91.8(4) . . ?
C43 Eu4 Eu3 57.4(3) . . ?
O33 Cl1 O34 109.4(7) . . ?
O33 Cl1 O36 109.7(8) . . ?
O34 Cl1 O36 109.2(8) . . ?
O35 Cl1 O33 110.1(8) . . ?
O35 Cl1 O34 109.3(8) . . ?
O35 Cl1 O36 109.1(8) . . ?
O37 Cl2 O38 101.5(13) . . ?
O37 Cl2 O39 110.6(11) . . ?
O37 Cl2 O40 118.5(12) . . ?
O39 Cl2 O38 103.8(13) . . ?
O40 Cl2 O38 104.0(10) . . ?
O40 Cl2 O39 115.8(11) . . ?
Eu4 O1 Eu3 112.4(3) . . ?
C1 O1 Eu3 88.9(6) . . ?
C1 O1 Eu4 158.7(7) . . ?
C22 O2 Eu4 136.6(7) . 1_556 ?
C2 O3 Eu1 108.7(6) . . ?
C68 O5 Eu2 144.1(7) . . ?
C35 O6 Eu3 135.6(7) . . ?
C65 O7 C74 110.9(9) . . ?
C9 O8 Eu2 139.9(7) . . ?
C22 O9 Eu1 127.7(7) . . ?
C47 O10 C45 112.9(10) . . ?
C23 O11 C138 112.5(10) . . ?
Eu1 O12 Eu2 103.9(3) . . ?
C37 O12 Eu1 172.6(8) . . ?
C37 O12 Eu2 82.8(5) . . ?
C37 O13 Eu2 109.5(6) . . ?
C88 O15 Eu1 141.5(7) . . ?
C68 O16 Eu1 137.0(7) . . ?
C44 O17 C20 112.5(9) . . ?
C9 O18 Eu3 133.9(7) . . ?
C54 O19 Eu4 142.5(7) . . ?
C75 O20 Eu1 126.1(7) . . ?
C75 O20 C90 112.3(9) . . ?
C90 O20 Eu1 119.7(6) . . ?
C6 N1 Eu3 123.4(7) . . ?
C6 N1 C30 116.5(8) . . ?
C30 N1 Eu3 119.9(7) . . ?
Eu2 O21 Eu1 103.6(3) . . ?
C2 O21 Eu1 82.7(5) . . ?
C2 O21 Eu2 172.8(8) . . ?
Eu3 O22 Eu4 102.4(3) . . ?
C43 O22 Eu3 173.6(9) . . ?
C43 O22 Eu4 80.5(6) . . ?
C72 O23 C29 114.0(10) . . ?
C28 N2 Eu4 123.0(8) . . ?
C28 N2 C70 117.0(9) . . ?
C70 N2 Eu4 119.9(7) . . ?
C43 O24 Eu4 109.8(7) . . ?
C88 O25 Eu2 136.7(7) . . ?
C1 O26 Eu3 98.7(6) . . ?
O1 C1 Eu3 65.2(5) . . ?
O1 C1 C65 117.9(10) . . ?
O26 C1 Eu3 56.5(5) . . ?
O26 C1 O1 121.7(7) . . ?
O26 C1 C65 120.4(10) . . ?
C65 C1 Eu3 176.9(9) . . ?
C89 O27 C8 112.0(9) . . ?
C54 O28 Eu3 137.3(7) . . ?
O3 C2 Eu1 48.3(5) . . ?
O3 C2 O21 121.0(7) . . ?
O3 C2 C8 116.5(10) . . ?
O21 C2 Eu1 72.8(5) . . ?
O21 C2 C8 122.4(10) . . ?
C8 C2 Eu1 163.4(8) . . ?
C35 O29 Eu4 142.9(7) . . ?
C10 C3 C25 121.8(5) . . ?
C34 C3 C10 120.3(6) . . ?
C34 C3 C25 117.8(6) . . ?
C16 O30 C125 114.1(10) . . ?
C137 O31 C49 117.3(11) . . ?
C36 C4 C30 119.0(6) . . ?
C36 C4 C39 121.5(5) . . ?
C39 C4 C30 119.5(6) . . ?
O32 C5 C9 107.3(8) . . ?
O32 C5 C93 110.4(8) . . ?
C9 C5 C93 111.8(7) . . ?
C5 O32 Eu3 120.7(6) . . ?
C5 O32 C109 112.6(9) . . ?
C109 O32 Eu3 126.7(8) . . ?
N1 C6 C11 124.9(10) . . ?
C26 N3 Eu1 118.2(7) . . ?
C78 N3 Eu1 122.7(7) . . ?
C78 N3 C26 118.9(9) . . ?
C40 C7 C65 120.7(6) . . ?
C48 C7 C40 118.2(6) . . ?
C48 C7 C65 121.0(6) . . ?
O27 C8 C2 109.1(8) . . ?
O27 C8 C13 114.5(8) . . ?
C2 C8 C13 109.1(8) . . ?
O8 C9 O18 124.9(8) . . ?
O8 C9 C5 117.4(9) . . ?
O18 C9 C5 117.7(9) . . ?
C19 N4 Eu2 122.7(8) . . ?
C63 N4 Eu2 121.9(7) . . ?
C63 N4 C19 115.4(10) . . ?
C98 C10 C3 121.8(8) . . ?
C6 C11 C36 117.9(8) . . ?
N5 C12 C19 116.8(7) . . ?
N5 C12 C84 125.7(11) . . ?
C84 C12 C19 117.5(9) . . ?
C27 C13 C8 122.0(6) . . ?
C76 C13 C8 119.2(6) . . ?
C76 C13 C27 118.7(6) . . ?
N8 C14 C62 123.6(10) . . ?
C12 N5 Eu2 122.0(8) . . ?
C50 N5 Eu2 122.7(8) . . ?
C50 N5 C12 115.3(10) . . ?
C67 N6 Eu4 119.8(8) . . ?
C83 N6 Eu4 122.2(8) . . ?
C83 N6 C67 118.0(9) . . ?
C115 C15 C38 120.7(8) . . ?
C87 N7 Eu3 119.9(7) . . ?
C103 N7 Eu3 122.0(7) . . ?
C103 N7 C87 118.1(9) . . ?
O30 C16 C88 110.5(9) . . ?
O30 C16 C94 110.5(8) . . ?
C94 C16 C88 111.4(7) . . ?
C40 C17 C56 120.0(8) . . ?
C31 C18 C123 122.3(8) . . ?
N4 C19 C12 115.6(7) . . ?
C52 C19 N4 125.7(9) . . ?
C52 C19 C12 118.7(7) . . ?
C61 C21 C29 120.6(6) . . ?
C61 C21 C113 116.9(7) . . ?
C113 C21 C29 122.5(7) . . ?
O2 C22 O9 125.7(7) . . ?
O2 C22 C90 117.5(9) . . ?
O9 C22 C90 116.6(9) . . ?
O11 C23 C42 108.1(8) . . ?
O11 C23 C43 110.1(9) . . ?
C42 C23 C43 112.3(8) . . ?
C60 C24 C49 120.7(7) . . ?
C60 C24 C95 117.2(7) . . ?
C95 C24 C49 122.1(6) . . ?
C62 C25 C3 121.3(7) . . ?
C34 C26 N3 119.7(7) . . ?
C34 C26 C69 122.0(7) . . ?
C69 C26 N3 118.3(7) . . ?
C13 C27 C131 119.4(7) . . ?
N2 C28 C59 124.8(10) . . ?
O23 C29 C21 112.6(8) . . ?
O23 C29 C54 110.2(8) . . ?
C54 C29 C21 110.6(7) . . ?
C4 C30 N1 121.2(7) . . ?
C87 C30 N1 118.1(6) . . ?
C87 C30 C4 120.6(7) . . ?
C18 C31 C66 116.8(7) . . ?
C18 C31 C90 119.7(6) . . ?
C66 C31 C90 123.4(6) . . ?
C52 C32 C80 120.6(7) . . ?
C46 C33 C70 121.0(6) . . ?
C46 C33 C110 121.7(5) . . ?
C70 C33 C110 117.1(6) . . ?
C3 C34 N8 122.2(7) . . ?
C26 C34 C3 119.8(6) . . ?
C26 C34 N8 118.0(7) . . ?
O6 C35 C49 114.9(9) . . ?
O29 C35 O6 126.9(8) . . ?
O29 C35 C49 118.3(10) . . ?
C4 C36 C11 120.4(7) . . ?
O12 C37 Eu2 72.9(5) . . ?
O12 C37 C45 118.3(10) . . ?
O13 C37 Eu2 48.2(5) . . ?
O13 C37 O12 121.1(7) . . ?
O13 C37 C45 120.6(10) . . ?
C45 C37 Eu2 168.7(8) . . ?
C15 C38 C44 121.6(6) . . ?
C101 C38 C15 117.5(7) . . ?
C101 C38 C44 120.9(6) . . ?
C51 C39 C4 119.6(7) . . ?
C17 C40 C7 121.0(7) . . ?
C120 C41 C71 118.6(8) . . ?
C121 C42 C23 119.7(5) . . ?
C121 C42 C124 116.7(7) . . ?
C124 C42 C23 123.4(6) . . ?
O22 C43 Eu4 74.9(5) . . ?
O22 C43 C23 117.7(10) . . ?
O24 C43 Eu4 47.7(5) . . ?
O24 C43 O22 122.1(8) . . ?
O24 C43 C23 120.2(11) . . ?
C23 C43 Eu4 166.0(9) . . ?
C14 N8 Eu1 123.5(7) . . ?
C14 N8 C34 116.9(9) . . ?
C34 N8 Eu1 119.6(7) . . ?
O17 C44 C38 112.5(7) . . ?
O17 C44 C68 110.8(8) . . ?
C68 C44 C38 110.6(8) . . ?
O10 C45 C37 113.7(9) . . ?
O10 C45 C102 110.0(7) . . ?
C37 C45 C102 112.8(8) . . ?
C58 C46 C33 119.3(7) . . ?
C7 C48 C82 121.6(8) . . ?
O31 C49 C24 113.1(8) . . ?
O31 C49 C35 109.9(9) . . ?
C35 C49 C24 114.0(7) . . ?
N5 C50 C79 123.1(11) . . ?
C105 C51 C39 121.1(7) . . ?
C19 C52 C81 115.1(7) . . ?
C32 C52 C19 120.9(7) . . ?
C32 C52 C81 124.0(5) . . ?
C84 C53 C79 121.2(7) . . ?
O19 C54 O28 125.4(8) . . ?
O19 C54 C29 116.2(10) . . ?
O28 C54 C29 118.3(10) . . ?
C83 C55 C58 119.8(5) . . ?
C97 C55 C58 123.1(5) . . ?
C97 C55 C83 117.1(5) . . ?
C82 C56 C17 119.7(8) . . ?
C67 C57 C97 119.7(9) . . ?
C46 C58 C55 120.2(6) . . ?
C110 C59 C28 116.5(8) . . ?
C24 C60 C99 122.1(8) . . ?
C21 C61 C86 122.5(8) . . ?
C25 C62 C14 117.9(8) . . ?
N4 C63 C73 123.5(10) . . ?
C106 C64 C94 121.7(8) . . ?
O7 C65 C1 111.6(9) . . ?
O7 C65 C7 105.6(8) . . ?
C1 C65 C7 112.3(6) . . ?
C104 C66 C31 122.4(8) . . ?
C57 C67 N6 120.1(10) . . ?
O5 C68 O16 124.7(8) . . ?
O5 C68 C44 116.1(9) . . ?
O16 C68 C44 119.2(9) . . ?
C26 C69 C98 118.1(6) . . ?
C26 C69 C116 122.5(7) . . ?
C116 C69 C98 119.3(6) . . ?
C33 C70 N2 121.9(7) . . ?
C83 C70 N2 119.0(7) . . ?
C83 C70 C33 119.0(7) . . ?
C41 C71 C102 122.8(7) . . ?
C63 C73 C81 118.1(8) . . ?
C13 C76 C128 122.7(7) . . ?
C78 C77 C116 119.8(8) . . ?
N3 C78 C77 123.3(10) . . ?
C53 C79 C50 119.0(9) . . ?
C84 C80 C32 120.7(6) . . ?
C73 C81 C52 122.2(7) . . ?
C56 C82 C48 119.5(8) . . ?
C55 C83 N6 123.0(7) . . ?
C70 C83 N6 116.4(7) . . ?
C70 C83 C55 120.5(6) . . ?
C53 C84 C12 115.6(8) . . ?
C53 C84 C80 122.8(5) . . ?
C80 C84 C12 121.6(7) . . ?
C108 C85 C91 119.2(8) . . ?
C100 C86 C61 118.9(9) . . ?
C30 C87 N7 118.7(7) . . ?
C30 C87 C105 120.1(7) . . ?
C105 C87 N7 121.1(7) . . ?
O15 C88 O25 123.9(8) . . ?
O15 C88 C16 115.6(10) . . ?
O25 C88 C16 120.5(10) . . ?
O20 C90 C22 108.4(8) . . ?
O20 C90 C31 110.2(7) . . ?
C31 C90 C22 114.2(7) . . ?
C93 C91 C85 121.7(8) . . ?
C96 C92 C120 119.3(9) . . ?
C91 C93 C5 120.2(6) . . ?
C91 C93 C132 117.8(7) . . ?
C132 C93 C5 121.8(6) . . ?
C64 C94 C16 118.7(7) . . ?
C130 C94 C16 122.8(7) . . ?
C130 C94 C64 118.5(6) . . ?
C118 C95 C24 121.8(8) . . ?
C92 C96 C102 122.1(7) . . ?
C55 C97 C57 122.1(8) . . ?
C10 C98 C69 118.0(9) . . ?
C136 C99 C60 119.4(9) . . ?
C86 C100 C129 120.3(9) . . ?
C38 C101 C122 122.7(8) . . ?
C71 C102 C45 121.1(6) . . ?
C96 C102 C45 122.1(6) . . ?
C96 C102 C71 116.8(6) . . ?
N7 C103 C107 123.4(10) . . ?
C111 C104 C66 119.4(9) . . ?
C51 C105 C87 119.0(6) . . ?
C51 C105 C112 122.8(5) . . ?
C112 C105 C87 118.2(6) . . ?
C64 C106 C117 119.3(8) . . ?
C112 C107 C103 117.9(8) . . ?
C85 C108 C126 120.2(8) . . ?
C59 C110 C33 122.4(7) . . ?
C104 C111 C123 119.6(8) . . ?
C107 C112 C105 121.2(7) . . ?
C21 C113 C129 122.4(8) . . ?
C117 C114 C130 120.7(8) . . ?
C133 C115 C15 120.8(9) . . ?
C77 C116 C69 116.9(8) . . ?
C114 C117 C106 119.4(9) . . ?
C95 C118 C136 119.7(9) . . ?
C124 C119 C134 118.5(9) . . ?
C41 C120 C92 120.2(9) . . ?
C42 C121 C135 121.3(8) . . ?
C133 C122 C101 118.7(8) . . ?
C18 C123 C111 119.5(8) . . ?
C119 C124 C42 123.3(8) . . ?
C132 C126 C108 119.3(9) . . ?
C131 C127 C128 120.4(9) . . ?
C76 C128 C127 117.8(8) . . ?
C113 C129 C100 119.0(9) . . ?
C94 C130 C114 120.3(8) . . ?
C127 C131 C27 121.0(8) . . ?
C126 C132 C93 121.7(8) . . ?
C122 C133 C115 119.5(8) . . ?
C119 C134 C135 119.5(9) . . ?
C134 C135 C121 120.5(9) . . ?
C99 C136 C118 119.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O3 C2 O21 4.4(17) . . . . ?
Eu1 O3 C2 C8 -172.0(8) . . . . ?
Eu1 O9 C22 O2 155.4(9) . . . . ?
Eu1 O9 C22 C90 -29.5(14) . . . . ?
Eu1 O15 C88 O25 -11(2) . . . . ?
Eu1 O15 C88 C16 166.6(8) . . . . ?
Eu1 O16 C68 O5 -13(2) . . . . ?
Eu1 O16 C68 C44 165.4(7) . . . . ?
Eu1 O20 C90 C22 -8.6(9) . . . . ?
Eu1 O20 C90 C31 117.1(6) . . . . ?
Eu1 O21 C2 O3 -3.4(13) . . . . ?
Eu1 O21 C2 C8 172.7(12) . . . . ?
Eu1 C2 C8 O27 173(3) . . . . ?
Eu1 C2 C8 C13 47(3) . . . . ?
Eu1 N3 C26 C34 10.0(14) . . . . ?
Eu1 N3 C26 C69 -169.8(8) . . . . ?
Eu1 N3 C78 C77 171.9(9) . . . . ?
Eu2 O5 C68 O16 -11(2) . . . . ?
Eu2 O5 C68 C44 169.8(8) . . . . ?
Eu2 O8 C9 O18 5(2) . . . . ?
Eu2 O8 C9 C5 -175.3(7) . . . . ?
Eu2 O12 C37 O13 1.4(13) . . . . ?
Eu2 O12 C37 C45 178.4(11) . . . . ?
Eu2 O13 C37 O12 -1.8(17) . . . . ?
Eu2 O13 C37 C45 -178.7(9) . . . . ?
Eu2 O25 C88 O15 36.7(18) . . . . ?
Eu2 O25 C88 C16 -141.2(8) . . . . ?
Eu2 N4 C19 C12 -1.7(15) . . . . ?
Eu2 N4 C19 C52 178.5(9) . . . . ?
Eu2 N4 C63 C73 179.4(9) . . . . ?
Eu2 N5 C50 C79 -177.1(10) . . . . ?
Eu2 C37 C45 O10 -142(4) . . . . ?
Eu2 C37 C45 C102 92(4) . . . . ?
Eu3 O1 C1 O26 2.3(13) . . . . ?
Eu3 O1 C1 C65 179.8(9) . . . . ?
Eu3 O6 C35 O29 -21(2) . . . . ?
Eu3 O6 C35 C49 158.7(8) . . . . ?
Eu3 O18 C9 O8 174.9(9) . . . . ?
Eu3 O18 C9 C5 -4.9(18) . . . . ?
Eu3 N1 C6 C11 -175.3(8) . . . . ?
Eu3 N1 C30 C4 174.1(7) . . . . ?
Eu3 N1 C30 C87 -7.1(12) . . . . ?
Eu3 O26 C1 O1 -2.5(14) . . . . ?
Eu3 O26 C1 C65 -179.9(8) . . . . ?
Eu3 O28 C54 O19 8(2) . . . . ?
Eu3 O28 C54 C29 -173.6(6) . . . . ?
Eu3 N7 C87 C30 5.5(14) . . . . ?
Eu3 N7 C87 C105 -176.9(8) . . . . ?
Eu3 N7 C103 C107 177.9(9) . . . . ?
Eu4 O1 C1 Eu3 178(3) . . . . ?
Eu4 O1 C1 O26 -179.3(17) . . . . ?
Eu4 O1 C1 C65 -2(3) . . . . ?
Eu4 O2 C22 O9 8.4(19) 1_556 . . . ?
Eu4 O2 C22 C90 -166.6(6) 1_556 . . . ?
Eu4 O19 C54 O28 15(2) . . . . ?
Eu4 O19 C54 C29 -163.5(7) . . . . ?
Eu4 O22 C43 O24 -6.5(13) . . . . ?
Eu4 O22 C43 C23 173.4(12) . . . . ?
Eu4 N2 C28 C59 177.0(9) . . . . ?
Eu4 N2 C70 C33 178.7(8) . . . . ?
Eu4 N2 C70 C83 0.1(14) . . . . ?
Eu4 O24 C43 O22 8.5(17) . . . . ?
Eu4 O24 C43 C23 -171.4(9) . . . . ?
Eu4 O29 C35 O6 6(2) . . . . ?
Eu4 O29 C35 C49 -173.5(9) . . . . ?
Eu4 N6 C67 C57 -177.1(9) . . . . ?
Eu4 N6 C83 C55 179.2(8) . . . . ?
Eu4 N6 C83 C70 1.7(14) . . . . ?
O1 C1 C65 O7 -137.1(11) . . . . ?
O1 C1 C65 C7 104.5(12) . . . . ?
O2 C22 C90 O20 -162.4(10) . . . . ?
O2 C22 C90 C31 74.3(13) . . . . ?
O3 C2 C8 O27 -165.5(12) . . . . ?
O3 C2 C8 C13 68.8(15) . . . . ?
O6 C35 C49 O31 168.9(10) . . . . ?
O6 C35 C49 C24 40.8(15) . . . . ?
O9 C22 C90 O20 22.1(13) . . . . ?
O9 C22 C90 C31 -101.2(12) . . . . ?
O10 C45 C102 C71 -170.7(9) . . . . ?
O10 C45 C102 C96 9.7(13) . . . . ?
O11 C23 C42 C121 52.0(13) . . . . ?
O11 C23 C42 C124 -122.7(12) . . . . ?
O11 C23 C43 Eu4 14(4) . . . . ?
O11 C23 C43 O22 -138.4(13) . . . . ?
O11 C23 C43 O24 41.5(16) . . . . ?
O12 C37 C45 O10 46.4(15) . . . . ?
O12 C37 C45 C102 -79.7(14) . . . . ?
O13 C37 C45 O10 -136.6(13) . . . . ?
O13 C37 C45 C102 97.3(15) . . . . ?
O17 C44 C68 O5 -164.6(10) . . . . ?
O17 C44 C68 O16 16.7(14) . . . . ?
N1 C6 C11 C36 1.6(17) . . . . ?
N1 C30 C87 N7 1.0(15) . . . . ?
N1 C30 C87 C105 -176.6(10) . . . . ?
O21 C2 C8 O27 18.2(16) . . . . ?
O21 C2 C8 C13 -107.6(14) . . . . ?
O23 C29 C54 O19 -141.1(10) . . . . ?
O23 C29 C54 O28 40.1(13) . . . . ?
N2 C28 C59 C110 1.6(19) . . . . ?
N2 C70 C83 N6 -1.1(15) . . . . ?
N2 C70 C83 C55 -178.7(10) . . . . ?
O26 C1 C65 O7 40.4(14) . . . . ?
O26 C1 C65 C7 -77.9(14) . . . . ?
O27 C8 C13 C27 -22.9(14) . . . . ?
O27 C8 C13 C76 159.4(10) . . . . ?
C2 C8 C13 C27 99.7(13) . . . . ?
C2 C8 C13 C76 -78.0(13) . . . . ?
O29 C35 C49 O31 -11.3(15) . . . . ?
O29 C35 C49 C24 -139.5(11) . . . . ?
C3 C10 C98 C69 -1.6(18) . . . . ?
C3 C25 C62 C14 -1.0(19) . . . . ?
C3 C34 N8 Eu1 172.3(8) . . . . ?
C3 C34 N8 C14 -4.9(17) . . . . ?
O30 C16 C88 O15 179.9(10) . . . . ?
O30 C16 C88 O25 -2.1(14) . . . . ?
O30 C16 C94 C64 -60.6(10) . . . . ?
O30 C16 C94 C130 119.0(10) . . . . ?
C4 C30 C87 N7 179.8(10) . . . . ?
C4 C30 C87 C105 2.1(16) . . . . ?
C4 C39 C51 C105 0.8(16) . . . . ?
C5 C93 C132 C126 -174.8(10) . . . . ?
O32 C5 C9 O8 -169.6(11) . . . . ?
O32 C5 C9 O18 10.2(14) . . . . ?
O32 C5 C93 C91 -67.4(11) . . . . ?
O32 C5 C93 C132 107.0(10) . . . . ?
C6 N1 C30 C4 -1.5(15) . . . . ?
C6 N1 C30 C87 177.2(10) . . . . ?
C6 C11 C36 C4 -2.0(16) . . . . ?
N3 C26 C34 C3 178.3(10) . . . . ?
N3 C26 C34 N8 -1.5(16) . . . . ?
N3 C26 C69 C98 179.1(11) . . . . ?
N3 C26 C69 C116 -3.5(18) . . . . ?
C7 C48 C82 C56 1.5(15) . . . . ?
C8 C13 C27 C131 -177.6(11) . . . . ?
C8 C13 C76 C128 177.4(11) . . . . ?
C9 C5 O32 Eu3 -11.3(10) . . . . ?
C9 C5 O32 C109 168.0(11) . . . . ?
C9 C5 C93 C91 52.0(13) . . . . ?
C9 C5 C93 C132 -133.6(10) . . . . ?
N4 C19 C52 C32 -179.6(12) . . . . ?
N4 C19 C52 C81 1.3(19) . . . . ?
N4 C63 C73 C81 2.9(19) . . . . ?
C10 C3 C25 C62 -179.3(12) . . . . ?
C10 C3 C34 C26 2.7(17) . . . . ?
C10 C3 C34 N8 -177.5(11) . . . . ?
C12 N5 C50 C79 3.0(19) . . . . ?
C12 C19 C52 C32 0.5(18) . . . . ?
C12 C19 C52 C81 -178.6(11) . . . . ?
C13 C27 C131 C127 0(2) . . . . ?
C13 C76 C128 C127 0(2) . . . . ?
N5 C12 C19 N4 2.1(17) . . . . ?
N5 C12 C19 C52 -178.0(11) . . . . ?
N5 C12 C84 C53 -2.7(18) . . . . ?
N5 C12 C84 C80 177.7(12) . . . . ?
N5 C50 C79 C53 -3(2) . . . . ?
C15 C38 C44 O17 171.1(10) . . . . ?
C15 C38 C44 C68 -64.4(13) . . . . ?
C15 C38 C101 C122 -3.3(18) . . . . ?
C15 C115 C133 C122 1(2) . . . . ?
N7 C87 C105 C51 179.5(10) . . . . ?
N7 C87 C105 C112 -1.3(15) . . . . ?
N7 C103 C107 C112 -0.7(18) . . . . ?
C16 C94 C130 C114 177.7(8) . . . . ?
C17 C56 C82 C48 0.5(15) . . . . ?
C18 C31 C66 C104 0.0(15) . . . . ?
C18 C31 C90 O20 -66.0(11) . . . . ?
C18 C31 C90 C22 56.2(13) . . . . ?
C19 N4 C63 C73 -3.0(18) . . . . ?
C19 C12 N5 Eu2 -1.7(15) . . . . ?
C19 C12 N5 C50 178.2(11) . . . . ?
C19 C12 C84 C53 179.2(11) . . . . ?
C19 C12 C84 C80 -0.4(18) . . . . ?
C19 C52 C81 C73 -1.4(18) . . . . ?
C20 O17 C44 C38 -80.1(12) . . . . ?
C20 O17 C44 C68 155.5(10) . . . . ?
C21 C29 C54 O19 93.7(12) . . . . ?
C21 C29 C54 O28 -85.1(12) . . . . ?
C21 C61 C86 C100 1.1(16) . . . . ?
C21 C113 C129 C100 -1.1(16) . . . . ?
C23 C42 C121 C135 -178.6(11) . . . . ?
C23 C42 C124 C119 179.3(12) . . . . ?
C24 C60 C99 C136 -3.2(16) . . . . ?
C24 C95 C118 C136 2.8(16) . . . . ?
C25 C3 C10 C98 175.8(12) . . . . ?
C25 C3 C34 C26 -174.1(11) . . . . ?
C25 C3 C34 N8 5.6(17) . . . . ?
C26 N3 C78 C77 -2.1(19) . . . . ?
C26 C34 N8 Eu1 -8.0(13) . . . . ?
C26 C34 N8 C14 174.9(11) . . . . ?
C26 C69 C98 C10 2.4(17) . . . . ?
C26 C69 C116 C77 0.2(17) . . . . ?
C27 C13 C76 C128 -0.3(19) . . . . ?
C28 N2 C70 C33 -5.0(17) . . . . ?
C28 N2 C70 C83 176.3(11) . . . . ?
C28 C59 C110 C33 -0.1(16) . . . . ?
C29 C21 C61 C86 178.4(9) . . . . ?
C29 C21 C113 C129 -178.4(9) . . . . ?
C30 N1 C6 C11 0.2(17) . . . . ?
C30 C4 C36 C11 0.7(15) . . . . ?
C30 C4 C39 C51 -1.7(15) . . . . ?
C30 C87 C105 C51 -2.9(15) . . . . ?
C30 C87 C105 C112 176.3(10) . . . . ?
C31 C18 C123 C111 -0.5(16) . . . . ?
C31 C66 C104 C111 -1.2(17) . . . . ?
C32 C52 C81 C73 179.5(12) . . . . ?
C32 C80 C84 C12 -0.3(19) . . . . ?
C32 C80 C84 C53 -179.9(12) . . . . ?
C33 C46 C58 C55 0.1(16) . . . . ?
C33 C70 C83 N6 -179.8(10) . . . . ?
C33 C70 C83 C55 2.7(16) . . . . ?
C34 C3 C10 C98 -0.9(18) . . . . ?
C34 C3 C25 C62 -2.6(18) . . . . ?
C34 C26 C69 C98 -0.7(17) . . . . ?
C34 C26 C69 C116 176.7(11) . . . . ?
C36 C4 C30 N1 1.1(15) . . . . ?
C36 C4 C30 C87 -177.6(10) . . . . ?
C36 C4 C39 C51 176.1(10) . . . . ?
C37 C45 C102 C71 -42.6(14) . . . . ?
C37 C45 C102 C96 137.8(11) . . . . ?
C38 C15 C115 C133 -0.6(19) . . . . ?
C38 C44 C68 O5 70.0(13) . . . . ?
C38 C44 C68 O16 -108.8(11) . . . . ?
C38 C101 C122 C133 3.5(19) . . . . ?
C39 C4 C30 N1 178.9(10) . . . . ?
C39 C4 C30 C87 0.2(15) . . . . ?
C39 C4 C36 C11 -177.0(10) . . . . ?
C39 C51 C105 C87 1.5(15) . . . . ?
C39 C51 C105 C112 -177.8(10) . . . . ?
C40 C7 C48 C82 -2.9(13) . . . . ?
C40 C7 C65 O7 112.0(10) . . . . ?
C40 C7 C65 C1 -126.1(10) . . . . ?
C40 C17 C56 C82 -1.1(15) . . . . ?
C41 C71 C102 C45 -177.4(10) . . . . ?
C41 C71 C102 C96 2.2(16) . . . . ?
C42 C23 C43 Eu4 -106(4) . . . . ?
C42 C23 C43 O22 101.1(14) . . . . ?
C42 C23 C43 O24 -79.0(16) . . . . ?
C42 C121 C135 C134 1(2) . . . . ?
C43 C23 C42 C121 173.6(11) . . . . ?
C43 C23 C42 C124 -1.0(17) . . . . ?
N8 C14 C62 C25 2(2) . . . . ?
C44 C38 C101 C122 -179.4(10) . . . . ?
C46 C33 C70 N2 -178.9(10) . . . . ?
C46 C33 C70 C83 -0.3(16) . . . . ?
C46 C33 C110 C59 -178.4(10) . . . . ?
C47 O10 C45 C37 67.3(13) . . . . ?
C47 O10 C45 C102 -165.1(10) . . . . ?
C48 C7 C40 C17 2.3(13) . . . . ?
C48 C7 C65 O7 -64.6(10) . . . . ?
C48 C7 C65 C1 57.3(13) . . . . ?
C49 C24 C60 C99 -176.2(10) . . . . ?
C49 C24 C95 C118 176.4(10) . . . . ?
C51 C105 C112 C107 178.9(10) . . . . ?
C52 C32 C80 C84 1.1(19) . . . . ?
C56 C17 C40 C7 -0.4(14) . . . . ?
C58 C55 C83 N6 179.0(11) . . . . ?
C58 C55 C83 C70 -3.6(16) . . . . ?
C58 C55 C97 C57 178.9(12) . . . . ?
C60 C24 C49 O31 -73.9(11) . . . . ?
C60 C24 C49 C35 52.6(14) . . . . ?
C60 C24 C95 C118 -4.1(15) . . . . ?
C60 C99 C136 C118 1.7(16) . . . . ?
C61 C21 C29 O23 156.7(9) . . . . ?
C61 C21 C29 C54 -79.5(12) . . . . ?
C61 C21 C113 C129 -0.1(15) . . . . ?
C61 C86 C100 C129 -2.4(16) . . . . ?
C62 C14 N8 Eu1 -176.0(9) . . . . ?
C62 C14 N8 C34 1.1(18) . . . . ?
C63 N4 C19 C12 -179.3(11) . . . . ?
C63 N4 C19 C52 0.8(18) . . . . ?
C63 C73 C81 C52 -0.5(19) . . . . ?
C64 C94 C130 C114 -2.7(13) . . . . ?
C64 C106 C117 C114 0.0(14) . . . . ?
C65 C7 C40 C17 -174.4(8) . . . . ?
C65 C7 C48 C82 173.8(8) . . . . ?
C66 C31 C90 O20 110.2(10) . . . . ?
C66 C31 C90 C22 -127.5(10) . . . . ?
C66 C104 C111 C123 1.5(17) . . . . ?
C67 N6 C83 C55 1.2(17) . . . . ?
C67 N6 C83 C70 -176.3(11) . . . . ?
C67 C57 C97 C55 2.9(18) . . . . ?
C69 C26 C34 C3 -1.9(17) . . . . ?
C69 C26 C34 N8 178.4(11) . . . . ?
C70 N2 C28 C59 0.8(19) . . . . ?
C70 C33 C46 C58 -1.1(16) . . . . ?
C70 C33 C110 C59 -3.7(15) . . . . ?
C71 C41 C120 C92 -1.2(16) . . . . ?
C72 O23 C29 C21 -70.5(13) . . . . ?
C72 O23 C29 C54 165.4(11) . . . . ?
C74 O7 C65 C1 61.2(12) . . . . ?
C74 O7 C65 C7 -176.5(9) . . . . ?
C75 O20 C90 C22 156.7(10) . . . . ?
C75 O20 C90 C31 -77.6(11) . . . . ?
C76 C13 C27 C131 0.1(18) . . . . ?
C78 N3 C26 C34 -175.8(11) . . . . ?
C78 N3 C26 C69 4.4(17) . . . . ?
C78 C77 C116 C69 2.3(17) . . . . ?
C79 C53 C84 C12 2.4(17) . . . . ?
C79 C53 C84 C80 -177.9(12) . . . . ?
C80 C32 C52 C19 -1.3(19) . . . . ?
C80 C32 C52 C81 177.8(12) . . . . ?
C83 N6 C67 C57 0.9(18) . . . . ?
C83 C55 C58 C46 2.2(17) . . . . ?
C83 C55 C97 C57 -0.8(16) . . . . ?
C84 C12 N5 Eu2 -179.8(9) . . . . ?
C84 C12 N5 C50 0.0(19) . . . . ?
C84 C12 C19 N4 -179.6(11) . . . . ?
C84 C12 C19 C52 0.3(18) . . . . ?
C84 C53 C79 C50 0.2(19) . . . . ?
C85 C91 C93 C5 175.4(10) . . . . ?
C85 C91 C93 C132 0.8(16) . . . . ?
C85 C108 C126 C132 -1.5(18) . . . . ?
C86 C100 C129 C113 2.4(16) . . . . ?
C87 N7 C103 C107 -0.8(19) . . . . ?
C87 C105 C112 C107 -0.3(15) . . . . ?
C88 C16 C94 C64 62.6(13) . . . . ?
C88 C16 C94 C130 -117.7(11) . . . . ?
C89 O27 C8 C2 156.4(12) . . . . ?
C89 O27 C8 C13 -81.0(13) . . . . ?
C90 C31 C66 C104 -176.3(10) . . . . ?
C91 C85 C108 C126 2.0(17) . . . . ?
C91 C93 C132 C126 -0.2(16) . . . . ?
C92 C96 C102 C45 179.3(10) . . . . ?
C92 C96 C102 C71 -0.3(15) . . . . ?
C93 C5 O32 Eu3 110.8(6) . . . . ?
C93 C5 O32 C109 -69.9(12) . . . . ?
C93 C5 C9 O8 69.1(14) . . . . ?
C93 C5 C9 O18 -111.0(12) . . . . ?
C94 C16 C88 O15 56.6(14) . . . . ?
C94 C16 C88 O25 -125.3(11) . . . . ?
C94 C64 C106 C117 1.4(14) . . . . ?
C95 C24 C49 O31 105.6(12) . . . . ?
C95 C24 C49 C35 -127.9(11) . . . . ?
C95 C24 C60 C99 4.3(15) . . . . ?
C95 C118 C136 C99 -1.6(16) . . . . ?
C96 C92 C120 C41 3.0(16) . . . . ?
C97 C55 C58 C46 -177.5(10) . . . . ?
C97 C55 C83 N6 -1.3(16) . . . . ?
C97 C55 C83 C70 176.1(10) . . . . ?
C97 C57 C67 N6 -2.9(19) . . . . ?
C98 C69 C116 C77 177.5(11) . . . . ?
C101 C38 C44 O17 -12.9(13) . . . . ?
C101 C38 C44 C68 111.6(11) . . . . ?
C101 C122 C133 C115 -2(2) . . . . ?
C103 N7 C87 C30 -175.8(11) . . . . ?
C103 N7 C87 C105 1.9(17) . . . . ?
C103 C107 C112 C105 1.3(16) . . . . ?
C104 C111 C123 C18 -0.7(16) . . . . ?
C106 C64 C94 C16 179.6(8) . . . . ?
C106 C64 C94 C130 0.0(13) . . . . ?
C108 C85 C91 C93 -1.7(17) . . . . ?
C108 C126 C132 C93 0.6(17) . . . . ?
C110 C33 C46 C58 173.3(10) . . . . ?
C110 C33 C70 N2 6.4(15) . . . . ?
C110 C33 C70 C83 -175.0(10) . . . . ?
C113 C21 C29 O23 -25.1(13) . . . . ?
C113 C21 C29 C54 98.7(12) . . . . ?
C113 C21 C61 C86 0.1(15) . . . . ?
C115 C15 C38 C44 177.9(10) . . . . ?
C115 C15 C38 C101 1.8(18) . . . . ?
C116 C69 C98 C10 -175.1(11) . . . . ?
C116 C77 C78 N3 -1.4(19) . . . . ?
C117 C114 C130 C94 4.0(14) . . . . ?
C119 C134 C135 C121 0(2) . . . . ?
C120 C41 C71 C102 -1.5(17) . . . . ?
C120 C92 C96 C102 -2.2(16) . . . . ?
C121 C42 C124 C119 4.5(18) . . . . ?
C123 C18 C31 C66 0.8(16) . . . . ?
C123 C18 C31 C90 177.4(9) . . . . ?
C124 C42 C121 C135 -3.6(18) . . . . ?
C124 C119 C134 C135 1(2) . . . . ?
C125 O30 C16 C88 165.8(11) . . . . ?
C125 O30 C16 C94 -70.4(13) . . . . ?
C128 C127 C131 C27 0(2) . . . . ?
C130 C114 C117 C106 -2.6(14) . . . . ?
C131 C127 C128 C76 0.2(19) . . . . ?
C134 C119 C124 C42 -3(2) . . . . ?
C137 O31 C49 C24 -69.7(14) . . . . ?
C137 O31 C49 C35 161.7(13) . . . . ?
C138 O11 C23 C42 179.0(10) . . . . ?
C138 O11 C23 C43 56.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# R-Eu-phen RESULTS (APPEND TO CIF)
_vrf_PLAT420_R-Eu-phen           
;
PROBLEM: ALERT: D-H Bond Without Acceptor  O41 
RESPONSE: This is caused by the uncertainty about the direction of H atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S-Eu-phen
_database_code_depnum_ccdc_archive 'CCDC 2379936'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C138 H126 Eu4 N8 O32, 2(Cl O4), H2 O'
_chemical_formula_sum            'C138 H128 Cl2 Eu4 N8 O41'
_chemical_formula_weight         3233.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.6925(2)
_cell_length_b                   28.1386(4)
_cell_length_c                   17.4098(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.5968(13)
_cell_angle_gamma                90
_cell_volume                     6613.88(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20930
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      77.4230
_cell_measurement_theta_min      3.0770
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    14.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65693
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        64.991
_diffrn_reflns_theta_max         64.991
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -13.00   0.50    0.32    --  -49.71 110.00 156.00   50
  2  ω      9.00  36.00   0.50    0.32    --   49.71-110.00  61.00   54
  3  ω     52.00  85.00   0.50    0.32    --   49.71-110.00  61.00   66
  4  ω   -134.00-108.00   0.50    1.27    -- -104.50-110.00  61.00   52
  5  ω     82.00 107.00   0.50    1.27    --  106.85-110.00  61.00   50
  6  ω     49.00  77.00   0.50    1.27    --  106.85-110.00  61.00   56
  7  ω    -84.00 -37.00   0.50    0.32    --  -49.71 -57.00 120.00   94
  8  ω    -56.00   8.00   0.50    0.32    --  -49.71  57.00 150.00  128
  9  ω    -37.00  20.00   0.50    0.32    --  -49.71  38.00  90.00  114
 10  ω   -113.00 -76.00   0.50    0.32    --  -49.71-125.00  90.00   74
 11  ω   -122.00 -97.00   0.50    0.32    --  -49.71 -57.00 120.00   50
 12  ω   -119.00 -79.00   0.50    0.32    --  -49.71-125.00-150.00   80
 13  ω    -91.00 -13.00   0.50    0.32    --  -49.71 125.00-120.00  156
 14  ω     29.00 109.00   0.50    0.32    --   49.71  77.00-150.00  160
 15  ω    -71.00 -35.00   0.50    1.27    -- -104.50 125.00 -60.00   72
 16  ω    -96.00 -71.00   0.50    1.27    -- -104.50 110.00 156.00   50
 17  ω   -172.00-147.00   0.50    1.27    -- -104.50 -38.00-150.00   50
 18  ω   -108.00 -83.00   0.50    1.27    -- -104.50 111.00  61.77   50
 19  ω    -71.00 -39.00   0.50    1.27    -- -104.50  77.00 -60.00   64
 20  ω   -123.00 -77.00   0.50    1.27    -- -104.50 147.00-154.00   92
 21  ω    -62.00 -35.00   0.50    1.27    -- -104.50  57.00-120.00   54
 22  ω    -62.00 -37.00   0.50    1.27    -- -104.50  57.00 -30.00   50
 23  ω    -61.00 -36.00   0.50    1.27    -- -104.50 108.00 153.08   50
 24  ω   -108.00 -74.00   0.50    1.27    -- -104.50 111.00-116.38   68
 25  ω    -61.00 -33.00   0.50    1.27    -- -104.50  57.00 -90.00   56
 26  ω    -66.00 -37.00   0.50    1.27    -- -104.50 147.00-154.00   58
 27  ω   -108.00 -82.00   0.50    1.27    -- -104.50 125.00 -60.00   52
 28  ω    -62.00 -37.00   0.50    1.27    -- -104.50  57.00 150.00   50
 29  ω   -108.00 -82.00   0.50    1.27    -- -104.50 108.00 153.08   52
 30  ω   -143.00 -98.00   0.50    1.27    -- -104.50 -38.00-150.00   90
 31  ω    106.00 168.00   0.50    1.27    --  106.85  38.00   0.00  124
 32  ω     56.00 106.00   0.50    1.27    --  106.85 -99.00  90.00  100
 33  ω    102.00 178.00   0.50    1.27    --  106.85  19.00 -60.00  152
 34  ω     37.00  89.00   0.50    1.27    --  106.85 -99.00-150.00  104
 35  ω     38.00  73.00   0.50    1.27    --  106.85 -99.00   0.00   70
 36  ω     37.00 104.00   0.50    1.27    --  106.85 -99.00-180.00  134
 37  ω     37.00  69.00   0.50    1.27    --  106.85 -57.00 -90.00   64
 38  ω     41.00  67.00   0.50    1.27    --  106.85 -57.00  60.00   52
 39  ω     36.00  68.00   0.50    1.27    --  106.85 -57.00-150.00   64
 40  ω     37.00  69.00   0.50    1.27    --  106.85 -57.00-120.00   64
 41  ω     37.00  65.00   0.50    1.27    --  106.85 -57.00  90.00   56
 42  ω     99.00 129.00   0.50    1.27    --  106.85  57.00-120.00   60
 43  ω    108.00 133.00   0.50    1.27    --  106.85 110.00 156.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752498000
_diffrn_orient_matrix_UB_12      -0.0176587000
_diffrn_orient_matrix_UB_13      -0.0502391000
_diffrn_orient_matrix_UB_21      0.0438787000
_diffrn_orient_matrix_UB_22      0.0504422000
_diffrn_orient_matrix_UB_23      0.0000677000
_diffrn_orient_matrix_UB_31      0.0736035000
_diffrn_orient_matrix_UB_32      -0.0119642000
_diffrn_orient_matrix_UB_33      0.0743769000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                17558
_reflns_number_total             21356
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.93a 64-bit (release 05-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 
;
 Flack x determined using 5932 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1747
_refine_ls_number_reflns         21356
_refine_ls_number_restraints     1286
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C62-C122 = C62-C125 = C138-C125 = C138-C129 = C129-C127 = C127-C122 = C84-C82
 = C88-C84 = C90-C88 = C90-C73 = C90-C85 = C94-C85 = C94-C71 = C71-C63 = C73-
 C63 = C93-C71 = C93-C75 = C75-C65 = C54-C45 = C50-C45 = C50-C113 = C117-C113 =
 C117-C114 = C54-C114 = C99-C58 = C99-C47 = C66-C47 = C66-C64 = C64-C59 = C59-
 C58 = C20-C16 = C22-C20 = C5-C22 = C5-C34 = C26-C23 = C7-C34 = C7-C25 = C26-
 C25 = C37-C35 = C37-C25 = C35-C19 = C79-C78 = C79-C72 = C72-C69 = C69-C135 =
 C81-C135 = C81-C78 = C123-C110 = C123-C107 = C107-C106 = C70-C106 = C70-C68 =
 C68-C110 = C55-C111 = C97-C128 = C97-C55 = C121-C118 = C121-C111 = C128-C118 =
 C32-C12 = C9-C32 = C9-C2 = C27-C18 = C18-C13 = C13-C11 = C2-C1 = C27-C2 = C11-
 C1 = C86-C13 = C86-C10 = C24-C10 = C92-C61 = C89-C87 = C92-C89 = C87-C83 = C83-
 C57 = C61-C57 = C120-C115 = C120-C103 = C53-C103 = C53-C108 = C119-C108 = C119-
 C115 = C130-C100 = C134-C130 = C136-C134 = C96-C136 = C96-C95 = C95-C100 =
 C124-C104 = C124-C112 = C98-C112 = C98-C131 = C131-C109 = C109-C104 = C33-C29 =
  C8-C33 = C8-C17 = C3-C17 = C21-C17 = C30-C3 = C30-C15 = C36-C21 = C36-C15 =
 C31-C15 = C31-C28 = C6-C28
 1.38 with sigma of 0.0002
 C49-C48 = C49-C45 = C52-C47 = C52-C38 = C67-C41 = C67-C62 = C81-C80 = C80-C76
 = C68-C40 = C40-C39 = C51-C46 = C55-C46 = C133-C131 = C137-C133 = C43-C42 =
 C95-C42 = C53-C14 = C4-C14 = C60-C56 = C60-C57
 1.5 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
Uanis(O39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O32(H32A,H32B), O33(H33A,H33B), O41(H41A,H41B)
4.b Ternary CH refined with riding coordinates:
 C14(H14), C40(H40), C42(H42), C46(H46), C49(H49), C52(H52), C60(H60),
 C67(H67), C80(H80), C133(H133)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C50(H50), C54(H54), C58(H58), C59(H59), C61(H61), C64(H64), C65(H65), C66(H66),
  C69(H69), C70(H70), C72(H72), C75(H75), C78(H78), C79(H79), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C92(H92),
  C93(H93), C94(H94), C96(H96), C97(H97), C98(H98), C99(H99), C100(H100),
 C103(H103), C104(H104), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113), C114(H114), C115(H115),
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C127(H127), C128(H128), C129(H129),
 C130(H130), C134(H134), C135(H135), C136(H136), C138(H138)
4.d Idealised Me refined with riding coordinates:
 C116(H11A,H11B,H11C)
4.e Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C74(H74A,H74B,H74C), C77(H77A,H77B,H77C), C91(H91A,H91B,
 H91C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C105(H10G,H10H,H10I),
 C126(H12A,H12B,H12C), C132(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.58663(7) -0.35885(8) -0.08998(5) 0.0163(2) Uani 1 1 d . U . . .
Eu2 Eu -0.60517(8) -0.27766(8) 0.57985(5) 0.0190(2) Uani 1 1 d . U . . .
Eu3 Eu -0.41762(8) -0.30787(8) 0.11610(5) 0.0194(2) Uani 1 1 d . U . . .
Eu4 Eu -0.38380(7) -0.23544(8) 0.45862(5) 0.0153(2) Uani 1 1 d . U . . .
N1 N -0.2188(11) -0.2714(5) 0.4240(8) 0.025(2) Uani 1 1 d . U . . .
C1 C -0.8452(5) -0.3528(3) -0.1448(7) 0.029(2) Uani 1 1 d D U . . .
C2 C -0.9376(5) -0.3365(2) -0.1780(8) 0.031(2) Uani 1 1 d D U . . .
C3 C -0.1562(5) -0.3129(3) 0.1587(9) 0.035(2) Uani 1 1 d D U . . .
N2 N -0.7609(12) -0.3223(6) -0.1353(8) 0.031(2) Uani 1 1 d . U . . .
O1 O -0.4265(9) -0.3590(5) -0.1278(7) 0.031(2) Uani 1 1 d . U . . .
C4 C -0.3626(5) -0.3476(7) -0.0699(9) 0.031(2) Uani 1 1 d D U . . .
C5 C -0.0530(6) -0.2606(3) 0.4040(7) 0.031(2) Uani 1 1 d D U . . .
C6 C -0.2806(8) -0.2059(4) 0.0901(10) 0.036(3) Uani 1 1 d D U . . .
H6 H -0.3465 -0.1946 0.0765 0.043 Uiso 1 1 calc R . . . .
N3 N -0.7366(11) -0.4140(5) -0.0847(8) 0.025(2) Uani 1 1 d . U . . .
O2 O -0.3860(9) -0.3362(5) -0.0054(7) 0.030(2) Uani 1 1 d . U . . .
C7 C -0.1374(6) -0.1971(2) 0.4579(8) 0.028(2) Uani 1 1 d D U . . .
C8 C -0.0497(7) -0.3759(2) 0.2049(9) 0.040(3) Uani 1 1 d D U . . .
H8 H 0.0152 -0.3883 0.2197 0.048 Uiso 1 1 calc R . . . .
C9 C -0.9493(7) -0.2890(2) -0.1971(9) 0.034(3) Uani 1 1 d D U . . .
H9 H -1.0130 -0.2770 -0.2183 0.041 Uiso 1 1 calc R . . . .
C10 C -0.8038(5) -0.4903(3) -0.0603(8) 0.031(2) Uani 1 1 d D U . . .
H10 H -0.7942 -0.5210 -0.0375 0.038 Uiso 1 1 calc R . . . .
N4 N -0.2717(12) -0.2501(6) 0.1107(9) 0.034(2) Uani 1 1 d . U . . .
C11 C -0.8326(6) -0.3992(2) -0.1191(8) 0.027(2) Uani 1 1 d D U . . .
C12 C -0.7756(6) -0.2761(6) -0.1566(9) 0.033(3) Uani 1 1 d D U . . .
H12 H -0.7204 -0.2552 -0.1514 0.040 Uiso 1 1 calc R . . . .
C13 C -0.9114(5) -0.4304(2) -0.1280(7) 0.031(2) Uani 1 1 d D U . . .
C14 C -0.2560(5) -0.3530(2) -0.0789(9) 0.032(2) Uani 1 1 d D U . . .
H14 H -0.2475 -0.3376 -0.1291 0.039 Uiso 1 1 calc R . . . .
C15 C -0.0949(4) -0.2355(2) 0.1325(9) 0.040(2) Uani 1 1 d D U . . .
C16 C -0.2134(7) -0.3157(5) 0.4006(8) 0.030(2) Uani 1 1 d D U . . .
H16 H -0.2697 -0.3355 0.4002 0.036 Uiso 1 1 calc R . . . .
C17 C -0.0606(4) -0.3290(2) 0.1819(9) 0.040(2) Uani 1 1 d D U . . .
N5 N -0.2404(12) -0.3414(6) 0.1613(9) 0.033(2) Uani 1 1 d . U . . .
C18 C -1.0029(6) -0.4145(3) -0.1643(8) 0.033(3) Uani 1 1 d D U . . .
H18 H -1.0576 -0.4357 -0.1721 0.040 Uiso 1 1 calc R . . . .
C19 C -0.2266(7) -0.1382(4) 0.5134(10) 0.030(2) Uani 1 1 d D U . . .
H19 H -0.2853 -0.1275 0.5303 0.036 Uiso 1 1 calc R . . . .
C20 C -0.1308(5) -0.3350(4) 0.3767(8) 0.033(3) Uani 1 1 d D U . . .
H20 H -0.1305 -0.3672 0.3603 0.040 Uiso 1 1 calc R . . . .
C21 C 0.0167(6) -0.2977(2) 0.1808(10) 0.045(3) Uani 1 1 d D U . . .
H21 H 0.0828 -0.3085 0.1963 0.054 Uiso 1 1 calc R . . . .
N6 N -0.2269(12) -0.1814(6) 0.4812(8) 0.030(2) Uani 1 1 d . U . . .
C22 C -0.0486(6) -0.3065(2) 0.3772(8) 0.034(3) Uani 1 1 d D U . . .
H22 H 0.0090 -0.3182 0.3598 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0342(14) -0.2293(3) 0.4100(8) 0.033(3) Uani 1 1 d D U . . .
H23 H 0.0933 -0.2401 0.3938 0.039 Uiso 1 1 calc R . . . .
C24 C -0.7272(7) -0.4581(4) -0.0561(10) 0.027(2) Uani 1 1 d D U . . .
H24 H -0.6634 -0.4679 -0.0310 0.033 Uiso 1 1 calc R . . . .
C25 C -0.0555(5) -0.1679(2) 0.4654(6) 0.031(2) Uani 1 1 d D U . . .
C26 C 0.0286(6) -0.1841(3) 0.4397(7) 0.033(3) Uani 1 1 d D U . . .
H26 H 0.0842 -0.1636 0.4426 0.039 Uiso 1 1 calc R . . . .
C27 C -1.0157(6) -0.3681(2) -0.1895(8) 0.034(3) Uani 1 1 d D U . . .
H27 H -1.0790 -0.3578 -0.2150 0.041 Uiso 1 1 calc R . . . .
C28 C -0.2071(5) -0.1730(3) 0.0852(10) 0.039(3) Uani 1 1 d D U . . .
H28 H -0.2213 -0.1415 0.0673 0.047 Uiso 1 1 calc R . . . .
C29 C -0.2224(6) -0.3856(5) 0.1857(10) 0.035(3) Uani 1 1 d D U . . .
H29 H -0.2779 -0.4054 0.1885 0.042 Uiso 1 1 calc R . . . .
C30 C -0.1727(6) -0.2663(2) 0.1354(9) 0.035(2) Uani 1 1 d D U . . .
C31 C -0.1115(6) -0.1892(2) 0.1080(9) 0.042(3) Uani 1 1 d D U . . .
H31 H -0.0571 -0.1684 0.1068 0.050 Uiso 1 1 calc R . . . .
C32 C -0.8687(5) -0.2588(3) -0.1856(9) 0.035(3) Uani 1 1 d D U . . .
H32 H -0.8774 -0.2260 -0.1977 0.042 Uiso 1 1 calc R . . . .
C33 C -0.1296(5) -0.4054(3) 0.2073(10) 0.039(3) Uani 1 1 d D U . . .
H33 H -0.1213 -0.4377 0.2230 0.046 Uiso 1 1 calc R . . . .
C34 C -0.1371(6) -0.2422(3) 0.4269(7) 0.028(2) Uani 1 1 d D U . . .
C35 C -0.1453(5) -0.1085(4) 0.5232(8) 0.033(3) Uani 1 1 d D U . . .
H35 H -0.1480 -0.0783 0.5471 0.040 Uiso 1 1 calc R . . . .
C36 C 0.0007(5) -0.2510(3) 0.1580(9) 0.045(3) Uani 1 1 d D U . . .
H36 H 0.0549 -0.2297 0.1597 0.053 Uiso 1 1 calc R . . . .
C37 C -0.0600(6) -0.1234(3) 0.4979(7) 0.035(3) Uani 1 1 d D U . . .
H37 H -0.0042 -0.1028 0.5029 0.042 Uiso 1 1 calc R . . . .
O3 O -0.4285(9) -0.2338(4) 0.1938(6) 0.024(2) Uani 1 1 d . U . . .
O4 O -0.4265(10) -0.1621(4) 0.3590(6) 0.027(2) Uani 1 1 d . U . . .
O5 O -0.4315(8) -0.2711(4) 0.5870(6) 0.022(2) Uani 1 1 d . U . . .
O6 O -0.5576(9) -0.2371(5) 0.4339(7) 0.035(2) Uani 1 1 d . U . . .
O7 O -0.3990(10) -0.2478(4) 0.3208(6) 0.027(2) Uani 1 1 d . U . . .
O8 O -0.2746(9) -0.2619(4) 0.5785(7) 0.028(2) Uani 1 1 d . U . . .
C38 C -0.3423(12) -0.2738(5) 0.6164(4) 0.024(2) Uani 1 1 d D U . . .
C39 C -0.4185(14) -0.2202(2) 0.2607(8) 0.025(2) Uani 1 1 d D U . . .
O9 O -0.7045(10) -0.2533(5) 0.4581(7) 0.032(2) Uani 1 1 d . U . . .
C40 C -0.4242(6) -0.1681(2) 0.2776(7) 0.027(2) Uani 1 1 d D U . . .
H40 H -0.4872 -0.1553 0.2474 0.032 Uiso 1 1 calc R . . . .
C41 C -0.6469(13) -0.2422(7) 0.4110(5) 0.037(2) Uani 1 1 d D U . . .
Cl1 Cl -0.0297(4) -0.09073(19) -0.0220(3) 0.0467(12) Uani 1 1 d . U . . .
O10 O -0.5113(9) -0.4194(4) -0.0055(6) 0.024(2) Uani 1 1 d . U . . .
O11 O -0.4453(9) -0.3929(4) 0.1122(7) 0.027(2) Uani 1 1 d . U . . .
O12 O -0.3589(10) -0.4744(5) 0.1555(7) 0.035(2) Uani 1 1 d . U . . .
O13 O 0.0101(13) -0.0796(6) 0.0585(10) 0.060(4) Uani 1 1 d . U . . .
C42 C -0.4150(6) -0.4729(2) 0.0763(10) 0.031(2) Uani 1 1 d D U . . .
H42 H -0.3687 -0.4780 0.0383 0.037 Uiso 1 1 calc R . . . .
C43 C -0.4614(10) -0.4246(3) 0.0632(10) 0.026(2) Uani 1 1 d D U . . .
O14 O -0.0054(12) -0.1396(5) -0.0364(10) 0.053(3) Uani 1 1 d . U . . .
O15 O -0.4373(8) -0.1730(4) 0.5319(6) 0.022(2) Uani 1 1 d . U . . .
O16 O -0.6009(10) -0.1092(5) 0.6309(7) 0.036(2) Uani 1 1 d . U . . .
O17 O -0.5666(9) -0.1940(4) 0.5858(7) 0.026(2) Uani 1 1 d . U . . .
O18 O -0.4842(9) -0.2501(4) 0.0212(6) 0.026(2) Uani 1 1 d . U . . .
O19 O -0.5523(9) -0.2765(4) -0.0966(6) 0.024(2) Uani 1 1 d . U . . .
O20 O -0.2323(9) -0.3245(4) 0.7038(6) 0.026(2) Uani 1 1 d . U . . .
C44 C -0.2547(16) -0.3652(7) 0.6543(11) 0.036(4) Uani 1 1 d . U . . .
H44A H -0.2604 -0.3555 0.5997 0.054 Uiso 1 1 calc GR . . . .
H44B H -0.3174 -0.3793 0.6630 0.054 Uiso 1 1 calc GR . . . .
H44C H -0.2015 -0.3887 0.6663 0.054 Uiso 1 1 calc GR . . . .
O21 O 0.0213(12) -0.0607(6) -0.0709(10) 0.054(3) Uani 1 1 d . U . . .
O22 O -0.5504(10) -0.1908(4) -0.1589(7) 0.031(2) Uani 1 1 d . U . . .
C45 C -0.4364(6) -0.0852(3) 0.6069(5) 0.037(2) Uani 1 1 d D U . . .
C46 C -0.5323(7) -0.1931(2) -0.0763(6) 0.030(2) Uani 1 1 d D U . . .
H46 H -0.4682 -0.1764 -0.0577 0.036 Uiso 1 1 calc R . . . .
O23 O -0.1945(10) -0.3283(5) -0.0175(7) 0.036(2) Uani 1 1 d . U . . .
C47 C -0.2826(6) -0.2537(3) 0.7567(4) 0.030(2) Uani 1 1 d D U . . .
C48 C -0.5133(12) -0.1643(2) 0.5644(9) 0.025(2) Uani 1 1 d D U . . .
C49 C -0.5297(6) -0.1127(2) 0.5798(9) 0.033(2) Uani 1 1 d D U . . .
H49 H -0.5609 -0.0984 0.5290 0.039 Uiso 1 1 calc R . . . .
O24 O -0.1362(11) -0.0831(6) -0.0393(11) 0.060(4) Uani 1 1 d . U . . .
C50 C -0.3667(6) -0.0995(4) 0.6691(6) 0.042(3) Uani 1 1 d D U . . .
H50 H -0.3787 -0.1278 0.6959 0.050 Uiso 1 1 calc R . . . .
C51 C -0.5210(13) -0.2436(3) -0.0488(8) 0.025(2) Uani 1 1 d D U . . .
C52 C -0.3150(12) -0.2921(3) 0.6981(4) 0.026(2) Uani 1 1 d D U . . .
H52 H -0.3731 -0.3091 0.7131 0.031 Uiso 1 1 calc R . . . .
C53 C -0.2334(10) -0.4049(2) -0.0848(4) 0.039(2) Uani 1 1 d D U . . .
C54 C -0.4169(7) -0.0434(3) 0.5706(7) 0.042(3) Uani 1 1 d D U . . .
H54 H -0.4632 -0.0318 0.5281 0.050 Uiso 1 1 calc R . . . .
C55 C -0.6107(5) -0.1690(4) -0.0396(3) 0.037(2) Uani 1 1 d D U . . .
O25 O -0.6170(9) -0.3423(4) -0.2276(6) 0.024(2) Uani 1 1 d . U . . .
O26 O -0.5709(9) -0.4286(4) -0.1849(6) 0.021(2) Uani 1 1 d . U . . .
C56 C -0.5919(13) -0.3680(2) -0.2823(8) 0.021(2) Uani 1 1 d D U . . .
N7 N -0.7590(12) -0.3314(6) 0.5504(9) 0.032(2) Uani 1 1 d . U . . .
C57 C -0.6741(4) -0.4476(3) -0.3089(5) 0.029(2) Uani 1 1 d D U . . .
O27 O -0.7650(11) -0.2673(5) 0.2998(8) 0.046(3) Uani 1 1 d . U . . .
C58 C -0.1718(8) -0.1899(4) 0.8048(4) 0.040(3) Uani 1 1 d D U . . .
H58 H -0.1201 -0.1687 0.7978 0.048 Uiso 1 1 calc R . . . .
C59 C -0.2136(6) -0.1879(4) 0.8716(5) 0.039(3) Uani 1 1 d D U . . .
H59 H -0.1890 -0.1660 0.9117 0.046 Uiso 1 1 calc R . . . .
C60 C -0.5858(6) -0.4206(2) -0.2685(7) 0.024(2) Uani 1 1 d D U . . .
H60 H -0.5260 -0.4327 -0.2884 0.028 Uiso 1 1 calc R . . . .
C61 C -0.7678(4) -0.4355(4) -0.2961(7) 0.034(3) Uani 1 1 d D U . . .
H61 H -0.7751 -0.4091 -0.2636 0.040 Uiso 1 1 calc R . . . .
C62 C -0.7367(10) -0.1839(3) 0.3168(4) 0.052(3) Uani 1 1 d D U . . .
C63 C -0.8535(6) -0.3152(2) 0.5690(8) 0.032(2) Uani 1 1 d D U . . .
C64 C -0.2911(7) -0.2177(3) 0.8804(6) 0.037(3) Uani 1 1 d D U . . .
H64 H -0.3193 -0.2166 0.9267 0.045 Uiso 1 1 calc R . . . .
C65 C -0.7603(7) -0.3744(4) 0.5189(10) 0.034(3) Uani 1 1 d D U . . .
H65 H -0.6988 -0.3872 0.5102 0.041 Uiso 1 1 calc R . . . .
C66 C -0.3274(8) -0.2491(4) 0.8217(4) 0.034(3) Uani 1 1 d D U . . .
H66 H -0.3840 -0.2678 0.8260 0.041 Uiso 1 1 calc R . . . .
C67 C -0.6906(11) -0.2323(3) 0.3277(5) 0.044(2) Uani 1 1 d D U . . .
H67 H -0.6367 -0.2344 0.2955 0.053 Uiso 1 1 calc R . . . .
O28 O -0.4225(8) -0.3176(4) 0.4386(6) 0.020(2) Uani 1 1 d . U . . .
O29 O -0.4608(10) -0.3967(4) 0.3492(7) 0.030(2) Uani 1 1 d . U . . .
O30 O -0.5568(9) -0.3369(4) 0.4924(6) 0.024(2) Uani 1 1 d . U . . .
N8 N -0.7706(11) -0.2432(6) 0.6109(8) 0.033(2) Uani 1 1 d . U . . .
C68 C -0.3392(4) -0.1408(3) 0.2552(6) 0.033(2) Uani 1 1 d D U . . .
C69 C -0.3942(5) -0.4710(4) 0.6014(6) 0.038(3) Uani 1 1 d D U . . .
H69 H -0.4171 -0.4822 0.6467 0.045 Uiso 1 1 calc R . . . .
C70 C -0.2431(4) -0.1552(4) 0.2816(8) 0.037(3) Uani 1 1 d D U . . .
H70 H -0.2318 -0.1838 0.3107 0.045 Uiso 1 1 calc R . . . .
C71 C -0.9377(4) -0.3429(2) 0.5542(7) 0.036(2) Uani 1 1 d D U . . .
C72 C -0.2997(5) -0.4818(5) 0.5893(5) 0.041(3) Uani 1 1 d D U . . .
H72 H -0.2590 -0.5014 0.6258 0.050 Uiso 1 1 calc R . . . .
C73 C -0.8559(5) -0.2694(3) 0.5973(7) 0.033(2) Uani 1 1 d D U . . .
C74 C -0.4842(17) -0.4410(7) 0.3073(11) 0.040(4) Uani 1 1 d . U . . .
H74A H -0.4643 -0.4389 0.2559 0.060 Uiso 1 1 calc GR . . . .
H74B H -0.5556 -0.4469 0.3011 0.060 Uiso 1 1 calc GR . . . .
H74C H -0.4484 -0.4672 0.3368 0.060 Uiso 1 1 calc GR . . . .
C75 C -0.8438(5) -0.4019(4) 0.4977(8) 0.035(3) Uani 1 1 d D U . . .
H75 H -0.8412 -0.4307 0.4695 0.042 Uiso 1 1 calc R . . . .
C76 C -0.4891(13) -0.3456(3) 0.4542(8) 0.024(2) Uani 1 1 d D U . . .
C77 C -0.4558(17) -0.1140(6) 0.3774(11) 0.035(4) Uani 1 1 d . U . . .
H77A H -0.4583 -0.1117 0.4332 0.053 Uiso 1 1 calc GR . . . .
H77B H -0.5213 -0.1069 0.3475 0.053 Uiso 1 1 calc GR . . . .
H77C H -0.4075 -0.0912 0.3637 0.053 Uiso 1 1 calc GR . . . .
C78 C -0.3263(5) -0.4379(4) 0.4729(6) 0.036(3) Uani 1 1 d D U . . .
H78 H -0.3030 -0.4262 0.4281 0.043 Uiso 1 1 calc R . . . .
C79 C -0.2627(7) -0.4648(4) 0.5256(4) 0.040(3) Uani 1 1 d D U . . .
H79 H -0.1967 -0.4712 0.5183 0.048 Uiso 1 1 calc R . . . .
C80 C -0.4897(9) -0.3961(2) 0.4265(6) 0.028(2) Uani 1 1 d D U . . .
H80 H -0.5586 -0.4088 0.4219 0.033 Uiso 1 1 calc R . . . .
C81 C -0.4220(5) -0.4270(4) 0.4820(4) 0.030(2) Uani 1 1 d D U . . .
C82 C -0.7737(7) -0.1967(6) 0.6372(9) 0.035(3) Uani 1 1 d D U . . .
H82 H -0.7152 -0.1780 0.6452 0.042 Uiso 1 1 calc R . . . .
O31 O -0.5781(8) -0.3526(4) -0.3465(6) 0.020(2) Uani 1 1 d . U . . .
C83 C -0.6672(7) -0.4860(3) -0.3571(6) 0.034(3) Uani 1 1 d D U . . .
H83 H -0.6038 -0.4954 -0.3667 0.040 Uiso 1 1 calc R . . . .
C84 C -0.8616(5) -0.1776(4) 0.6520(9) 0.039(3) Uani 1 1 d D U . . .
H84 H -0.8643 -0.1459 0.6699 0.046 Uiso 1 1 calc R . . . .
C85 C -1.0274(6) -0.2803(2) 0.6021(8) 0.039(3) Uani 1 1 d D U . . .
H85 H -1.0876 -0.2683 0.6148 0.047 Uiso 1 1 calc R . . . .
C86 C -0.8951(6) -0.4759(2) -0.0993(7) 0.033(2) Uani 1 1 d D U . . .
H86 H -0.9483 -0.4980 -0.1066 0.040 Uiso 1 1 calc R . . . .
C87 C -0.7495(4) -0.5110(4) -0.3917(8) 0.038(3) Uani 1 1 d D U . . .
H87 H -0.7425 -0.5366 -0.4259 0.045 Uiso 1 1 calc R . . . .
C88 C -0.9455(6) -0.2056(2) 0.6401(9) 0.039(3) Uani 1 1 d D U . . .
H88 H -1.0061 -0.1927 0.6505 0.047 Uiso 1 1 calc R . . . .
C89 C -0.8421(6) -0.4987(3) -0.3768(6) 0.040(3) Uani 1 1 d D U . . .
H89 H -0.8989 -0.5164 -0.3991 0.048 Uiso 1 1 calc R . . . .
C90 C -0.9442(5) -0.2518(2) 0.6136(7) 0.037(2) Uani 1 1 d D U . . .
C91 C -0.5293(15) -0.4737(6) -0.1640(10) 0.029(3) Uani 1 1 d . U . . .
H91A H -0.4662 -0.4768 -0.1832 0.044 Uiso 1 1 calc GR . . . .
H91B H -0.5749 -0.4986 -0.1872 0.044 Uiso 1 1 calc GR . . . .
H91C H -0.5178 -0.4769 -0.1072 0.044 Uiso 1 1 calc GR . . . .
C92 C -0.8511(7) -0.4605(3) -0.3289(6) 0.038(3) Uani 1 1 d D U . . .
H92 H -0.9145 -0.4513 -0.3185 0.045 Uiso 1 1 calc R . . . .
C93 C -0.9312(6) -0.3863(3) 0.5186(7) 0.038(3) Uani 1 1 d D U . . .
H93 H -0.9883 -0.4060 0.5084 0.045 Uiso 1 1 calc R . . . .
C94 C -1.0253(6) -0.3257(3) 0.5726(7) 0.040(3) Uani 1 1 d D U . . .
H94 H -1.0833 -0.3449 0.5651 0.048 Uiso 1 1 calc R . . . .
C95 C -0.4931(5) -0.5108(3) 0.0650(5) 0.034(2) Uani 1 1 d D U . . .
C96 C -0.5645(5) -0.5129(4) 0.1123(6) 0.038(3) Uani 1 1 d D U . . .
H96 H -0.5627 -0.4899 0.1523 0.045 Uiso 1 1 calc R . . . .
C97 C -0.6002(7) -0.1609(5) 0.0395(4) 0.042(3) Uani 1 1 d D U . . .
H97 H -0.5409 -0.1702 0.0725 0.050 Uiso 1 1 calc R . . . .
C98 C -0.8694(6) -0.3923(3) 0.0723(8) 0.038(3) Uani 1 1 d D U . . .
H98 H -0.9082 -0.3737 0.0330 0.046 Uiso 1 1 calc R . . . .
C99 C -0.2062(7) -0.2232(3) 0.7485(6) 0.034(3) Uani 1 1 d D U . . .
H99 H -0.1765 -0.2250 0.7030 0.041 Uiso 1 1 calc R . . . .
C100 C -0.4951(7) -0.5459(3) 0.0093(5) 0.035(3) Uani 1 1 d D U . . .
H100 H -0.4462 -0.5461 -0.0236 0.042 Uiso 1 1 calc R . . . .
C101 C -0.5208(16) -0.1462(6) -0.1875(11) 0.035(4) Uani 1 1 d . U . . .
H10A H -0.5356 -0.1460 -0.2445 0.052 Uiso 1 1 calc GR . . . .
H10B H -0.4495 -0.1417 -0.1704 0.052 Uiso 1 1 calc GR . . . .
H10C H -0.5570 -0.1204 -0.1670 0.052 Uiso 1 1 calc GR . . . .
C102 C -0.2940(16) -0.5137(7) 0.1674(13) 0.042(4) Uani 1 1 d . U . . .
H10D H -0.2635 -0.5186 0.1210 0.063 Uiso 1 1 calc GR . . . .
H10E H -0.3312 -0.5422 0.1772 0.063 Uiso 1 1 calc GR . . . .
H10F H -0.2422 -0.5076 0.2124 0.063 Uiso 1 1 calc GR . . . .
C103 C -0.2603(13) -0.4272(2) -0.1558(4) 0.043(3) Uani 1 1 d D U . . .
H103 H -0.2914 -0.4095 -0.1997 0.051 Uiso 1 1 calc R . . . .
C104 C -0.7566(7) -0.4466(3) 0.1813(8) 0.043(3) Uani 1 1 d D U . . .
H104 H -0.7167 -0.4655 0.2194 0.052 Uiso 1 1 calc R . . . .
C105 C -0.1027(14) -0.3135(8) -0.0354(11) 0.037(4) Uani 1 1 d . U . . .
H10G H -0.1136 -0.2890 -0.0759 0.055 Uiso 1 1 calc GR . . . .
H10H H -0.0688 -0.3407 -0.0541 0.055 Uiso 1 1 calc GR . . . .
H10I H -0.0618 -0.3005 0.0115 0.055 Uiso 1 1 calc GR . . . .
C106 C -0.1631(7) -0.1290(3) 0.2666(7) 0.041(3) Uani 1 1 d D U . . .
H106 H -0.0976 -0.1395 0.2854 0.049 Uiso 1 1 calc R . . . .
C107 C -0.1790(6) -0.0875(3) 0.2242(7) 0.042(3) Uani 1 1 d D U . . .
H107 H -0.1241 -0.0693 0.2141 0.051 Uiso 1 1 calc R . . . .
C108 C -0.1810(11) -0.4294(2) -0.0227(5) 0.046(3) Uani 1 1 d D U . . .
H108 H -0.1574 -0.4139 0.0253 0.055 Uiso 1 1 calc R . . . .
C109 C -0.7252(8) -0.4015(3) 0.1656(6) 0.042(3) Uani 1 1 d D U . . .
H109 H -0.6632 -0.3902 0.1918 0.050 Uiso 1 1 calc R . . . .
C110 C -0.3518(7) -0.1000(3) 0.2106(6) 0.038(3) Uani 1 1 d D U . . .
H110 H -0.4173 -0.0907 0.1887 0.045 Uiso 1 1 calc R . . . .
C111 C -0.6992(5) -0.1551(5) -0.0840(6) 0.044(3) Uani 1 1 d D U . . .
H111 H -0.7077 -0.1607 -0.1385 0.052 Uiso 1 1 calc R . . . .
C112 C -0.9024(9) -0.4373(3) 0.0863(6) 0.042(3) Uani 1 1 d D U . . .
H112 H -0.9627 -0.4492 0.0580 0.050 Uiso 1 1 calc R . . . .
C113 C -0.2804(7) -0.0747(3) 0.6944(7) 0.048(3) Uani 1 1 d D U . . .
H113 H -0.2353 -0.0856 0.7383 0.057 Uiso 1 1 calc R . . . .
C114 C -0.3308(6) -0.0184(4) 0.5957(6) 0.046(3) Uani 1 1 d D U . . .
H114 H -0.3202 0.0106 0.5704 0.056 Uiso 1 1 calc R . . . .
C115 C -0.1943(12) -0.5013(4) -0.1010(4) 0.053(3) Uani 1 1 d D U . . .
H115 H -0.1828 -0.5344 -0.1056 0.063 Uiso 1 1 calc R . . . .
C116 C -0.7221(18) -0.3140(9) 0.3101(14) 0.055(5) Uani 1 1 d . U . . .
H11A H -0.6834 -0.3204 0.2687 0.083 Uiso 1 1 calc R . . . .
H11B H -0.7750 -0.3377 0.3078 0.083 Uiso 1 1 calc R . . . .
H11C H -0.6787 -0.3159 0.3608 0.083 Uiso 1 1 calc R . . . .
C117 C -0.2595(8) -0.0340(3) 0.6559(6) 0.049(3) Uani 1 1 d D U . . .
H117 H -0.1987 -0.0174 0.6703 0.059 Uiso 1 1 calc R . . . .
C118 C -0.7615(7) -0.1259(6) 0.0241(4) 0.052(3) Uani 1 1 d D U . . .
H118 H -0.8121 -0.1110 0.0468 0.062 Uiso 1 1 calc R . . . .
C119 C -0.1641(14) -0.4772(2) -0.0322(5) 0.051(3) Uani 1 1 d D U . . .
H119 H -0.1297 -0.4945 0.0110 0.061 Uiso 1 1 calc R . . . .
C120 C -0.2423(12) -0.4751(2) -0.1630(6) 0.049(3) Uani 1 1 d D U . . .
H120 H -0.2632 -0.4903 -0.2117 0.059 Uiso 1 1 calc R . . . .
C121 C -0.7762(7) -0.1336(5) -0.0552(4) 0.051(3) Uani 1 1 d D U . . .
H121 H -0.8358 -0.1246 -0.0882 0.061 Uiso 1 1 calc R . . . .
C122 C -0.7361(12) -0.1522(3) 0.3774(5) 0.057(3) Uani 1 1 d D U . . .
H122 H -0.7045 -0.1610 0.4282 0.068 Uiso 1 1 calc R . . . .
C123 C -0.2740(5) -0.0721(4) 0.1963(9) 0.041(3) Uani 1 1 d D U . . .
H123 H -0.2855 -0.0431 0.1681 0.049 Uiso 1 1 calc R . . . .
C124 C -0.8451(6) -0.4645(4) 0.1426(6) 0.043(3) Uani 1 1 d D U . . .
H124 H -0.8664 -0.4953 0.1546 0.052 Uiso 1 1 calc R . . . .
C125 C -0.7840(10) -0.1689(3) 0.2446(5) 0.058(3) Uani 1 1 d D U . . .
H125 H -0.7808 -0.1888 0.2009 0.069 Uiso 1 1 calc R . . . .
C126 C -0.652(2) -0.0657(8) 0.6332(15) 0.055(5) Uani 1 1 d . U . . .
H12A H -0.6941 -0.0602 0.5828 0.083 Uiso 1 1 calc GR . . . .
H12B H -0.6038 -0.0398 0.6441 0.083 Uiso 1 1 calc GR . . . .
H12C H -0.6928 -0.0670 0.6742 0.083 Uiso 1 1 calc GR . . . .
C127 C -0.7803(11) -0.1081(3) 0.3662(5) 0.061(3) Uani 1 1 d D U . . .
H127 H -0.7759 -0.0865 0.4086 0.073 Uiso 1 1 calc R . . . .
C128 C -0.6748(6) -0.1394(5) 0.0713(6) 0.049(3) Uani 1 1 d D U . . .
H128 H -0.6665 -0.1340 0.1259 0.058 Uiso 1 1 calc R . . . .
C129 C -0.8306(13) -0.0953(4) 0.2939(4) 0.063(3) Uani 1 1 d D U . . .
H129 H -0.8616 -0.0651 0.2863 0.075 Uiso 1 1 calc R . . . .
O32 O -0.3995(10) -0.3308(5) 0.2524(7) 0.033(3) Uani 1 1 d . U . . .
H32A H -0.4347 -0.3573 0.2583 0.049 Uiso 1 1 d R . . . .
H32B H -0.4137 -0.3063 0.2818 0.049 Uiso 1 1 d R . . . .
O33 O -0.5721(11) -0.2582(4) 0.7178(6) 0.032(3) Uani 1 1 d . U . . .
H33A H -0.5213 -0.2379 0.7281 0.047 Uiso 1 1 d R . . . .
H33B H -0.5506 -0.2838 0.7459 0.047 Uiso 1 1 d R . . . .
O34 O -0.5837(10) -0.3078(5) 0.1492(7) 0.036(2) Uani 1 1 d . U . . .
O35 O -0.8166(10) -0.3037(5) 0.0306(7) 0.038(2) Uani 1 1 d . U . . .
O36 O -0.6168(10) -0.3316(5) 0.0277(7) 0.035(2) Uani 1 1 d . U . . .
C130 C -0.5674(6) -0.5805(4) 0.0008(6) 0.039(3) Uani 1 1 d D U . . .
H130 H -0.5674 -0.6044 -0.0377 0.047 Uiso 1 1 calc R . . . .
C131 C -0.7832(6) -0.3727(2) 0.1122(6) 0.038(2) Uani 1 1 d D U . . .
C132 C -0.8053(16) -0.2548(7) 0.0255(12) 0.040(4) Uani 1 1 d . U . . .
H13A H -0.8542 -0.2423 -0.0173 0.060 Uiso 1 1 calc GR . . . .
H13B H -0.7384 -0.2476 0.0157 0.060 Uiso 1 1 calc GR . . . .
H13C H -0.8152 -0.2399 0.0746 0.060 Uiso 1 1 calc GR . . . .
C133 C -0.7513(5) -0.3231(2) 0.0967(9) 0.036(2) Uani 1 1 d D U . . .
H133 H -0.7619 -0.3037 0.1428 0.043 Uiso 1 1 calc R . . . .
C134 C -0.6399(7) -0.5810(4) 0.0472(5) 0.041(3) Uani 1 1 d D U . . .
H134 H -0.6902 -0.6045 0.0400 0.049 Uiso 1 1 calc R . . . .
C135 C -0.4554(7) -0.4439(4) 0.5474(4) 0.034(3) Uani 1 1 d D U . . .
H135 H -0.5208 -0.4367 0.5553 0.040 Uiso 1 1 calc R . . . .
C136 C -0.6383(7) -0.5468(3) 0.1043(6) 0.041(3) Uani 1 1 d D U . . .
H136 H -0.6869 -0.5467 0.1374 0.050 Uiso 1 1 calc R . . . .
C137 C -0.6431(5) -0.3194(7) 0.0923(10) 0.035(2) Uani 1 1 d D U . . .
C138 C -0.8355(11) -0.1267(3) 0.2325(6) 0.061(3) Uani 1 1 d D U . . .
H138 H -0.8735 -0.1195 0.1831 0.074 Uiso 1 1 calc R . . . .
Cl2 Cl -0.0583(5) -0.5020(2) 0.3927(4) 0.0632(15) Uani 1 1 d . U . . .
O37 O -0.1191(16) -0.4637(7) 0.3829(13) 0.080(4) Uani 1 1 d . U . . .
O38 O -0.0941(16) -0.5407(8) 0.3502(14) 0.092(5) Uani 1 1 d . U . . .
O39 O 0.0435(18) -0.4982(9) 0.4023(16) 0.099(5) Uani 1 1 d . U . . .
O40 O -0.0611(19) -0.5175(9) 0.4745(14) 0.099(5) Uani 1 1 d . U . . .
O41 O -0.006(2) -0.6004(9) 0.2374(14) 0.114(10) Uani 1 1 d . U . . .
H41A H 0.0129 -0.6108 0.1951 0.171 Uiso 1 1 d R . . . .
H41B H 0.0003 -0.5697 0.2352 0.171 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu3 4.1853(13) . ?
Eu1 N2 2.597(16) . ?
Eu1 O1 2.393(13) . ?
Eu1 C4 3.046(8) . ?
Eu1 N3 2.588(15) . ?
Eu1 O2 2.961(13) . ?
Eu1 O10 2.372(11) . ?
Eu1 O19 2.371(12) . ?
Eu1 O25 2.408(11) . ?
Eu1 O26 2.599(10) . ?
Eu1 O36 2.289(12) . ?
Eu2 Eu4 4.1457(14) . ?
Eu2 O5 2.367(11) . ?
Eu2 O6 2.956(14) . ?
Eu2 O9 2.418(12) . ?
Eu2 C41 3.067(9) . ?
Eu2 O17 2.410(12) . ?
Eu2 N7 2.574(16) . ?
Eu2 O30 2.423(11) . ?
Eu2 N8 2.602(15) . ?
Eu2 O31 2.465(11) 1_556 ?
Eu2 O33 2.431(11) . ?
Eu3 O2 2.368(12) . ?
Eu3 N4 2.589(16) . ?
Eu3 N5 2.600(16) . ?
Eu3 O3 2.502(11) . ?
Eu3 O11 2.421(11) . ?
Eu3 O18 2.389(11) . ?
Eu3 O32 2.431(11) . ?
Eu3 O34 2.438(14) . ?
Eu3 O36 2.976(14) . ?
Eu3 C137 3.063(7) . ?
Eu4 N1 2.636(14) . ?
Eu4 N6 2.608(16) . ?
Eu4 O4 2.695(11) . ?
Eu4 O5 2.631(10) . ?
Eu4 O6 2.347(13) . ?
Eu4 O7 2.398(10) . ?
Eu4 O8 2.470(11) . ?
Eu4 C38 2.918(7) . ?
Eu4 O15 2.360(11) . ?
Eu4 O28 2.384(10) . ?
N1 C16 1.32(2) . ?
N1 C34 1.383(17) . ?
C1 C2 1.3800(3) . ?
C1 N2 1.425(18) . ?
C1 C11 1.3800(3) . ?
C2 C9 1.3800(3) . ?
C2 C27 1.3800(3) . ?
C3 C17 1.3800(3) . ?
C3 N5 1.411(18) . ?
C3 C30 1.3800(3) . ?
N2 C12 1.36(2) . ?
O1 C4 1.261(18) . ?
C4 O2 1.259(19) . ?
C4 C14 1.5000(3) . ?
C5 C22 1.3800(3) . ?
C5 C23 1.472(18) . ?
C5 C34 1.3800(3) . ?
C6 N4 1.30(2) . ?
C6 C28 1.3800(3) . ?
N3 C11 1.414(17) . ?
N3 C24 1.335(19) . ?
C7 N6 1.424(18) . ?
C7 C25 1.3800(3) . ?
C7 C34 1.3800(3) . ?
C8 C17 1.3800(3) . ?
C8 C33 1.3800(3) . ?
C9 C32 1.3800(3) . ?
C10 C24 1.3800(3) . ?
C10 C86 1.3800(3) . ?
N4 C30 1.427(19) . ?
C11 C13 1.3800(3) . ?
C12 C32 1.3800(3) . ?
C13 C18 1.3800(3) . ?
C13 C86 1.3800(3) . ?
C14 O23 1.427(17) . ?
C14 C53 1.5000(3) . ?
C15 C30 1.3800(3) . ?
C15 C31 1.3800(3) . ?
C15 C36 1.3800(3) . ?
C16 C20 1.3800(3) . ?
C17 C21 1.3800(3) . ?
N5 C29 1.32(2) . ?
C18 C27 1.3800(3) . ?
C19 N6 1.34(2) . ?
C19 C35 1.3800(3) . ?
C20 C22 1.3800(3) . ?
C21 C36 1.3800(3) . ?
C23 C26 1.3800(3) . ?
C25 C26 1.3800(3) . ?
C25 C37 1.3800(3) . ?
C28 C31 1.3800(3) . ?
C29 C33 1.3800(3) . ?
C35 C37 1.3800(3) . ?
O3 C39 1.211(17) . ?
O4 C40 1.433(16) . ?
O4 C77 1.46(2) . ?
O5 C38 1.245(19) . ?
O6 C41 1.23(2) . ?
O7 C39 1.296(17) . ?
O8 C38 1.270(19) . ?
C38 C52 1.5000(3) . ?
C39 C40 1.5000(3) . ?
O9 C41 1.27(2) . ?
C40 C68 1.5000(3) . ?
C41 C67 1.5000(3) . ?
Cl1 O13 1.451(18) . ?
Cl1 O14 1.445(15) . ?
Cl1 O21 1.458(17) . ?
Cl1 O24 1.455(17) . ?
O10 C43 1.284(19) . ?
O11 C43 1.229(18) . ?
O12 C42 1.46(2) . ?
O12 C102 1.41(2) . ?
C42 C43 1.5000(3) . ?
C42 C95 1.5000(3) . ?
O15 C48 1.288(19) . ?
O16 C49 1.429(18) . ?
O16 C126 1.41(3) . ?
O17 C48 1.210(18) . ?
O18 C51 1.251(18) . ?
O19 C51 1.271(17) . ?
O20 C44 1.44(2) . ?
O20 C52 1.445(19) . ?
O22 C46 1.419(16) . ?
O22 C101 1.43(2) . ?
C45 C49 1.5000(3) . ?
C45 C50 1.3800(3) . ?
C45 C54 1.3800(3) . ?
C46 C51 1.5000(3) . ?
C46 C55 1.5000(3) . ?
O23 C105 1.41(2) . ?
C47 C52 1.5000(3) . ?
C47 C66 1.3800(3) . ?
C47 C99 1.3800(3) . ?
C48 C49 1.5000(3) . ?
C50 C113 1.3800(3) . ?
C53 C103 1.3800(3) . ?
C53 C108 1.3800(3) . ?
C54 C114 1.3800(3) . ?
C55 C97 1.3800(3) . ?
C55 C111 1.3800(3) . ?
O25 C56 1.289(18) . ?
O26 C60 1.453(16) . ?
O26 C91 1.41(2) . ?
C56 C60 1.5000(3) . ?
C56 O31 1.240(18) . ?
N7 C63 1.457(18) . ?
N7 C65 1.33(2) . ?
C57 C60 1.5000(3) . ?
C57 C61 1.3800(3) . ?
C57 C83 1.3800(3) . ?
O27 C67 1.44(2) . ?
O27 C116 1.44(3) . ?
C58 C59 1.3800(3) . ?
C58 C99 1.3800(3) . ?
C59 C64 1.3800(3) . ?
C61 C92 1.3800(3) . ?
C62 C67 1.5000(3) . ?
C62 C122 1.3800(3) . ?
C62 C125 1.3800(3) . ?
C63 C71 1.3800(3) . ?
C63 C73 1.3800(3) . ?
C64 C66 1.3800(3) . ?
C65 C75 1.3800(3) . ?
O28 C76 1.269(19) . ?
O29 C74 1.45(2) . ?
O29 C80 1.464(17) . ?
O30 C76 1.25(2) . ?
N8 C73 1.369(18) . ?
N8 C82 1.39(2) . ?
C68 C70 1.3800(3) . ?
C68 C110 1.3800(3) . ?
C69 C72 1.3800(3) . ?
C69 C135 1.3800(3) . ?
C70 C106 1.3800(3) . ?
C71 C93 1.3800(3) . ?
C71 C94 1.3800(3) . ?
C72 C79 1.3800(3) . ?
C73 C90 1.3800(3) . ?
C75 C93 1.3800(3) . ?
C76 C80 1.5000(3) . ?
C78 C79 1.3800(3) . ?
C78 C81 1.3800(3) . ?
C80 C81 1.5000(3) . ?
C81 C135 1.3800(3) . ?
C82 C84 1.3800(3) . ?
O31 Eu2 2.465(11) 1_554 ?
C83 C87 1.3800(3) . ?
C84 C88 1.3800(3) . ?
C85 C90 1.3800(3) . ?
C85 C94 1.3800(3) . ?
C87 C89 1.3800(3) . ?
C88 C90 1.3800(3) . ?
C89 C92 1.3800(3) . ?
C95 C96 1.3800(3) . ?
C95 C100 1.3800(3) . ?
C96 C136 1.3800(3) . ?
C97 C128 1.3800(3) . ?
C98 C112 1.3800(3) . ?
C98 C131 1.3800(3) . ?
C100 C130 1.3800(3) . ?
C103 C120 1.3800(3) . ?
C104 C109 1.3800(3) . ?
C104 C124 1.3800(3) . ?
C106 C107 1.3800(3) . ?
C107 C123 1.3800(3) . ?
C108 C119 1.3800(3) . ?
C109 C131 1.3800(3) . ?
C110 C123 1.3800(3) . ?
C111 C121 1.3800(3) . ?
C112 C124 1.3800(3) . ?
C113 C117 1.3800(3) . ?
C114 C117 1.3800(3) . ?
C115 C119 1.3800(3) . ?
C115 C120 1.3800(3) . ?
C118 C121 1.3800(3) . ?
C118 C128 1.3800(3) . ?
C122 C127 1.3800(3) . ?
C125 C138 1.3800(3) . ?
C127 C129 1.3800(3) . ?
C129 C138 1.3800(3) . ?
O34 C137 1.216(19) . ?
O35 C132 1.39(2) . ?
O35 C133 1.443(18) . ?
O36 C137 1.28(2) . ?
C130 C134 1.3800(3) . ?
C131 C133 1.5000(3) . ?
C133 C137 1.5000(3) . ?
C134 C136 1.3800(3) . ?
Cl2 O37 1.35(2) . ?
Cl2 O38 1.36(2) . ?
Cl2 O39 1.38(3) . ?
Cl2 O40 1.50(3) . ?

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
N2 Eu1 Eu3 118.3(3) . . ?
N2 Eu1 C4 148.3(5) . . ?
N2 Eu1 O2 142.7(4) . . ?
N2 Eu1 O26 106.0(4) . . ?
O1 Eu1 Eu3 80.5(3) . . ?
O1 Eu1 N2 139.0(4) . . ?
O1 Eu1 C4 23.1(4) . . ?
O1 Eu1 N3 141.0(4) . . ?
O1 Eu1 O2 47.2(4) . . ?
O1 Eu1 O25 75.0(4) . . ?
O1 Eu1 O26 69.3(4) . . ?
C4 Eu1 Eu3 57.6(3) . . ?
N3 Eu1 Eu3 120.3(3) . . ?
N3 Eu1 N2 63.5(5) . . ?
N3 Eu1 C4 148.0(5) . . ?
N3 Eu1 O2 141.9(4) . . ?
N3 Eu1 O26 73.7(4) . . ?
O2 Eu1 Eu3 33.5(2) . . ?
O2 Eu1 C4 24.1(4) . . ?
O10 Eu1 Eu3 66.0(3) . . ?
O10 Eu1 N2 139.1(4) . . ?
O10 Eu1 O1 81.1(4) . . ?
O10 Eu1 C4 71.2(5) . . ?
O10 Eu1 N3 79.2(4) . . ?
O10 Eu1 O2 64.8(4) . . ?
O10 Eu1 O25 137.8(4) . . ?
O10 Eu1 O26 77.1(3) . . ?
O19 Eu1 Eu3 67.7(3) . . ?
O19 Eu1 N2 77.2(5) . . ?
O19 Eu1 O1 77.9(4) . . ?
O19 Eu1 C4 72.5(5) . . ?
O19 Eu1 N3 138.9(4) . . ?
O19 Eu1 O2 68.8(4) . . ?
O19 Eu1 O10 131.6(4) . . ?
O19 Eu1 O25 76.4(4) . . ?
O19 Eu1 O26 132.0(4) . . ?
O25 Eu1 Eu3 140.0(3) . . ?
O25 Eu1 N2 67.9(4) . . ?
O25 Eu1 C4 95.6(4) . . ?
O25 Eu1 N3 98.3(4) . . ?
O25 Eu1 O2 116.4(4) . . ?
O25 Eu1 O26 62.1(3) . . ?
O26 Eu1 Eu3 135.4(2) . . ?
O26 Eu1 C4 87.8(4) . . ?
O26 Eu1 O2 108.0(4) . . ?
O36 Eu1 Eu3 43.5(3) . . ?
O36 Eu1 N2 81.1(5) . . ?
O36 Eu1 O1 123.9(4) . . ?
O36 Eu1 C4 101.0(5) . . ?
O36 Eu1 N3 84.6(5) . . ?
O36 Eu1 O2 77.0(4) . . ?
O36 Eu1 O10 79.1(4) . . ?
O36 Eu1 O19 77.5(4) . . ?
O36 Eu1 O25 143.0(4) . . ?
O36 Eu1 O26 150.3(4) . . ?
O5 Eu2 Eu4 36.0(3) . . ?
O5 Eu2 O6 69.6(4) . . ?
O5 Eu2 O9 115.9(4) . . ?
O5 Eu2 C41 92.9(4) . . ?
O5 Eu2 O17 73.2(4) . . ?
O5 Eu2 N7 146.9(5) . . ?
O5 Eu2 O30 73.1(4) . . ?
O5 Eu2 N8 149.5(5) . . ?
O5 Eu2 O31 88.7(4) . 1_556 ?
O5 Eu2 O33 84.8(4) . . ?
O6 Eu2 Eu4 33.6(2) . . ?
O6 Eu2 C41 23.5(4) . . ?
O9 Eu2 Eu4 79.9(3) . . ?
O9 Eu2 O6 46.3(4) . . ?
O9 Eu2 C41 23.1(5) . . ?
O9 Eu2 N7 70.7(5) . . ?
O9 Eu2 O30 79.4(4) . . ?
O9 Eu2 N8 72.2(4) . . ?
O9 Eu2 O31 135.4(4) . 1_556 ?
O9 Eu2 O33 141.9(5) . . ?
C41 Eu2 Eu4 56.9(3) . . ?
O17 Eu2 Eu4 64.4(3) . . ?
O17 Eu2 O6 65.3(4) . . ?
O17 Eu2 O9 81.3(4) . . ?
O17 Eu2 C41 74.2(5) . . ?
O17 Eu2 N7 138.4(5) . . ?
O17 Eu2 O30 128.2(4) . . ?
O17 Eu2 N8 79.6(5) . . ?
O17 Eu2 O31 143.2(4) . 1_556 ?
O17 Eu2 O33 74.6(4) . . ?
N7 Eu2 Eu4 135.3(3) . . ?
N7 Eu2 O6 110.3(4) . . ?
N7 Eu2 C41 89.1(5) . . ?
N7 Eu2 N8 63.2(5) . . ?
O30 Eu2 Eu4 65.0(3) . . ?
O30 Eu2 O6 66.6(4) . . ?
O30 Eu2 C41 69.4(4) . . ?
O30 Eu2 N7 76.8(5) . . ?
O30 Eu2 N8 136.5(5) . . ?
O30 Eu2 O31 72.9(4) . 1_556 ?
O30 Eu2 O33 138.6(4) . . ?
N8 Eu2 Eu4 137.3(3) . . ?
N8 Eu2 O6 111.0(4) . . ?
N8 Eu2 C41 92.8(5) . . ?
O31 Eu2 Eu4 116.8(3) 1_556 . ?
O31 Eu2 O6 138.0(4) 1_556 . ?
O31 Eu2 C41 139.9(4) 1_556 . ?
O31 Eu2 N7 69.4(4) 1_556 . ?
O31 Eu2 N8 105.8(4) 1_556 . ?
O33 Eu2 Eu4 114.0(3) . . ?
O33 Eu2 O6 136.9(4) . . ?
O33 Eu2 C41 148.0(5) . . ?
O33 Eu2 N7 109.9(5) . . ?
O33 Eu2 N8 74.7(5) . . ?
O33 Eu2 O31 72.1(4) . 1_556 ?
O2 Eu3 Eu1 43.6(3) . . ?
O2 Eu3 N4 85.5(5) . . ?
O2 Eu3 N5 81.2(4) . . ?
O2 Eu3 O3 143.1(4) . . ?
O2 Eu3 O11 72.1(4) . . ?
O2 Eu3 O18 73.6(4) . . ?
O2 Eu3 O32 141.1(4) . . ?
O2 Eu3 O34 121.9(4) . . ?
O2 Eu3 O36 75.6(4) . . ?
O2 Eu3 C137 100.0(4) . . ?
N4 Eu3 Eu1 120.2(3) . . ?
N4 Eu3 N5 63.4(5) . . ?
N4 Eu3 O36 140.2(4) . . ?
N4 Eu3 C137 145.9(5) . . ?
N5 Eu3 Eu1 119.3(3) . . ?
N5 Eu3 O36 143.5(4) . . ?
N5 Eu3 C137 150.6(5) . . ?
O3 Eu3 Eu1 132.4(3) . . ?
O3 Eu3 N4 67.2(4) . . ?
O3 Eu3 N5 106.0(4) . . ?
O3 Eu3 O36 109.5(4) . . ?
O3 Eu3 C137 90.7(5) . . ?
O11 Eu3 Eu1 64.9(3) . . ?
O11 Eu3 N4 137.5(5) . . ?
O11 Eu3 N5 77.5(5) . . ?
O11 Eu3 O3 144.6(4) . . ?
O11 Eu3 O32 75.8(4) . . ?
O11 Eu3 O34 81.9(5) . . ?
O11 Eu3 O36 68.8(4) . . ?
O11 Eu3 C137 75.1(5) . . ?
O18 Eu3 Eu1 63.1(3) . . ?
O18 Eu3 N4 75.8(5) . . ?
O18 Eu3 N5 133.3(5) . . ?
O18 Eu3 O3 75.9(4) . . ?
O18 Eu3 O11 127.9(4) . . ?
O18 Eu3 O32 145.2(4) . . ?
O18 Eu3 O34 84.2(4) . . ?
O18 Eu3 O36 65.4(4) . . ?
O18 Eu3 C137 73.7(5) . . ?
O32 Eu3 Eu1 134.2(3) . . ?
O32 Eu3 N4 104.4(5) . . ?
O32 Eu3 N5 70.7(5) . . ?
O32 Eu3 O3 72.5(4) . . ?
O32 Eu3 O34 73.6(4) . . ?
O32 Eu3 O36 112.4(4) . . ?
O32 Eu3 C137 92.3(5) . . ?
O34 Eu3 Eu1 78.4(3) . . ?
O34 Eu3 N4 139.8(5) . . ?
O34 Eu3 N5 142.1(5) . . ?
O34 Eu3 O3 74.3(4) . . ?
O34 Eu3 O36 46.5(4) . . ?
O34 Eu3 C137 22.0(4) . . ?
O36 Eu3 Eu1 32.0(2) . . ?
O36 Eu3 C137 24.5(4) . . ?
C137 Eu3 Eu1 56.4(3) . . ?
N1 Eu4 Eu2 137.2(3) . . ?
N1 Eu4 O4 104.4(4) . . ?
N1 Eu4 C38 91.9(4) . . ?
N6 Eu4 Eu2 138.1(3) . . ?
N6 Eu4 N1 62.8(5) . . ?
N6 Eu4 O4 74.7(4) . . ?
N6 Eu4 O5 114.2(4) . . ?
N6 Eu4 C38 92.7(4) . . ?
O4 Eu4 Eu2 116.6(3) . . ?
O4 Eu4 C38 151.2(4) . . ?
O5 Eu4 Eu2 32.0(2) . . ?
O5 Eu4 N1 113.0(4) . . ?
O5 Eu4 O4 141.3(4) . . ?
O5 Eu4 C38 25.2(4) . . ?
O6 Eu4 Eu2 44.2(3) . . ?
O6 Eu4 N1 146.3(4) . . ?
O6 Eu4 N6 145.4(5) . . ?
O6 Eu4 O4 78.0(4) . . ?
O6 Eu4 O5 76.2(4) . . ?
O6 Eu4 O7 84.1(4) . . ?
O6 Eu4 O8 127.0(4) . . ?
O6 Eu4 C38 101.4(5) . . ?
O6 Eu4 O15 73.6(4) . . ?
O6 Eu4 O28 76.1(4) . . ?
O7 Eu4 Eu2 121.2(3) . . ?
O7 Eu4 N1 69.5(4) . . ?
O7 Eu4 N6 99.6(4) . . ?
O7 Eu4 O4 59.6(4) . . ?
O7 Eu4 O5 143.4(4) . . ?
O7 Eu4 O8 137.8(4) . . ?
O7 Eu4 C38 149.2(4) . . ?
O8 Eu4 Eu2 82.8(3) . . ?
O8 Eu4 N1 69.9(4) . . ?
O8 Eu4 N6 71.4(4) . . ?
O8 Eu4 O4 144.1(4) . . ?
O8 Eu4 O5 50.8(4) . . ?
O8 Eu4 C38 25.6(4) . . ?
C38 Eu4 Eu2 57.2(3) . . ?
O15 Eu4 Eu2 67.6(3) . . ?
O15 Eu4 N1 139.9(4) . . ?
O15 Eu4 N6 78.8(4) . . ?
O15 Eu4 O4 74.0(3) . . ?
O15 Eu4 O5 71.4(4) . . ?
O15 Eu4 O7 131.8(4) . . ?
O15 Eu4 O8 88.1(4) . . ?
O15 Eu4 C38 78.2(4) . . ?
O15 Eu4 O28 136.1(4) . . ?
O28 Eu4 Eu2 68.5(3) . . ?
O28 Eu4 N1 76.8(4) . . ?
O28 Eu4 N6 138.2(4) . . ?
O28 Eu4 O4 129.0(4) . . ?
O28 Eu4 O5 71.0(4) . . ?
O28 Eu4 O7 74.5(4) . . ?
O28 Eu4 O8 85.4(4) . . ?
O28 Eu4 C38 77.4(4) . . ?
C16 N1 Eu4 121.9(9) . . ?
C16 N1 C34 119.2(12) . . ?
C34 N1 Eu4 118.8(9) . . ?
C2 C1 N2 121.1(8) . . ?
C11 C1 C2 120.5(7) . . ?
C11 C1 N2 118.4(8) . . ?
C1 C2 C27 118.7(7) . . ?
C9 C2 C1 119.1(6) . . ?
C9 C2 C27 122.2(6) . . ?
C17 C3 N5 123.0(9) . . ?
C30 C3 C17 119.9(8) . . ?
C30 C3 N5 117.0(8) . . ?
C1 N2 Eu1 118.8(9) . . ?
C12 N2 Eu1 123.3(10) . . ?
C12 N2 C1 117.7(12) . . ?
C4 O1 Eu1 108.9(9) . . ?
O1 C4 Eu1 48.0(6) . . ?
O1 C4 C14 116.6(13) . . ?
O2 C4 Eu1 74.2(7) . . ?
O2 C4 O1 122.1(10) . . ?
O2 C4 C14 121.0(13) . . ?
C14 C4 Eu1 162.9(10) . . ?
C22 C5 C23 120.2(7) . . ?
C34 C5 C22 122.3(8) . . ?
C34 C5 C23 117.5(7) . . ?
N4 C6 C28 128.7(13) . . ?
C11 N3 Eu1 119.6(8) . . ?
C24 N3 Eu1 122.9(10) . . ?
C24 N3 C11 117.3(12) . . ?
Eu3 O2 Eu1 102.9(4) . . ?
C4 O2 Eu1 81.7(7) . . ?
C4 O2 Eu3 173.7(12) . . ?
C25 C7 N6 120.9(8) . . ?
C25 C7 C34 121.9(8) . . ?
C34 C7 N6 117.2(8) . . ?
C17 C8 C33 122.5(9) . . ?
C2 C9 C32 120.2(8) . . ?
C24 C10 C86 116.8(10) . . ?
C6 N4 Eu3 125.2(11) . . ?
C6 N4 C30 115.5(12) . . ?
C30 N4 Eu3 119.3(9) . . ?
C1 C11 N3 118.3(8) . . ?
C1 C11 C13 120.8(8) . . ?
C13 C11 N3 120.9(8) . . ?
N2 C12 C32 121.6(13) . . ?
C18 C13 C11 118.6(7) . . ?
C86 C13 C11 118.3(6) . . ?
C86 C13 C18 123.1(6) . . ?
O23 C14 C4 109.6(11) . . ?
O23 C14 C53 115.0(10) . . ?
C53 C14 C4 108.7(11) . . ?
C30 C15 C36 119.2(7) . . ?
C31 C15 C30 121.1(6) . . ?
C31 C15 C36 119.7(6) . . ?
N1 C16 C20 123.8(12) . . ?
C3 C17 C21 118.6(7) . . ?
C8 C17 C3 116.7(7) . . ?
C8 C17 C21 124.7(6) . . ?
C3 N5 Eu3 120.7(9) . . ?
C29 N5 Eu3 123.5(11) . . ?
C29 N5 C3 115.7(12) . . ?
C27 C18 C13 120.7(8) . . ?
N6 C19 C35 123.2(13) . . ?
C22 C20 C16 118.6(10) . . ?
C36 C21 C17 121.8(8) . . ?
C7 N6 Eu4 120.1(9) . . ?
C19 N6 Eu4 122.5(10) . . ?
C19 N6 C7 117.3(12) . . ?
C20 C22 C5 117.7(9) . . ?
C26 C23 C5 118.8(12) . . ?
N3 C24 C10 124.4(12) . . ?
C7 C25 C37 119.2(7) . . ?
C26 C25 C7 118.8(7) . . ?
C26 C25 C37 122.0(6) . . ?
C25 C26 C23 121.9(10) . . ?
C18 C27 C2 120.6(8) . . ?
C6 C28 C31 115.4(10) . . ?
N5 C29 C33 125.5(13) . . ?
C3 C30 N4 119.5(8) . . ?
C3 C30 C15 121.1(8) . . ?
C15 C30 N4 119.3(9) . . ?
C15 C31 C28 120.0(8) . . ?
C12 C32 C9 120.2(10) . . ?
C8 C33 C29 116.5(10) . . ?
C5 C34 N1 118.4(9) . . ?
C5 C34 C7 121.0(8) . . ?
C7 C34 N1 120.4(8) . . ?
C37 C35 C19 119.1(10) . . ?
C21 C36 C15 119.3(8) . . ?
C35 C37 C25 120.2(8) . . ?
C39 O3 Eu3 140.8(9) . . ?
C40 O4 Eu4 120.5(7) . . ?
C40 O4 C77 112.1(11) . . ?
C77 O4 Eu4 127.3(9) . . ?
Eu2 O5 Eu4 112.0(4) . . ?
C38 O5 Eu2 157.6(8) . . ?
C38 O5 Eu4 90.4(7) . . ?
Eu4 O6 Eu2 102.2(4) . . ?
C41 O6 Eu2 83.3(9) . . ?
C41 O6 Eu4 169.9(12) . . ?
C39 O7 Eu4 133.9(8) . . ?
C38 O8 Eu4 97.3(8) . . ?
O5 C38 Eu4 64.3(6) . . ?
O5 C38 O8 121.4(9) . . ?
O5 C38 C52 118.9(13) . . ?
O8 C38 Eu4 57.1(6) . . ?
O8 C38 C52 119.7(13) . . ?
C52 C38 Eu4 176.5(11) . . ?
O3 C39 O7 124.3(9) . . ?
O3 C39 C40 119.7(11) . . ?
O7 C39 C40 115.9(11) . . ?
C41 O9 Eu2 108.5(9) . . ?
O4 C40 C39 108.7(9) . . ?
O4 C40 C68 110.1(9) . . ?
C68 C40 C39 112.5(9) . . ?
O6 C41 Eu2 73.2(7) . . ?
O6 C41 O9 120.7(10) . . ?
O6 C41 C67 120.5(15) . . ?
O9 C41 Eu2 48.4(6) . . ?
O9 C41 C67 118.7(15) . . ?
C67 C41 Eu2 165.4(12) . . ?
O13 Cl1 O21 107.4(10) . . ?
O13 Cl1 O24 111.7(11) . . ?
O14 Cl1 O13 108.3(11) . . ?
O14 Cl1 O21 107.7(10) . . ?
O14 Cl1 O24 110.9(10) . . ?
O24 Cl1 O21 110.8(11) . . ?
C43 O10 Eu1 140.2(8) . . ?
C43 O11 Eu3 138.3(10) . . ?
C102 O12 C42 112.3(13) . . ?
O12 C42 C43 108.1(12) . . ?
O12 C42 C95 110.8(11) . . ?
C43 C42 C95 110.5(8) . . ?
O10 C43 C42 112.9(12) . . ?
O11 C43 O10 124.8(9) . . ?
O11 C43 C42 122.0(13) . . ?
C48 O15 Eu4 136.5(9) . . ?
C126 O16 C49 117.9(14) . . ?
C48 O17 Eu2 143.3(10) . . ?
C51 O18 Eu3 144.8(9) . . ?
C51 O19 Eu1 136.7(8) . . ?
C44 O20 C52 112.1(12) . . ?
C46 O22 C101 112.3(12) . . ?
C50 C45 C49 122.5(8) . . ?
C54 C45 C49 121.0(7) . . ?
C54 C45 C50 116.5(8) . . ?
O22 C46 C51 111.0(9) . . ?
O22 C46 C55 113.3(8) . . ?
C55 C46 C51 109.6(10) . . ?
C105 O23 C14 114.5(12) . . ?
C66 C47 C52 120.2(7) . . ?
C66 C47 C99 118.4(7) . . ?
C99 C47 C52 121.4(8) . . ?
O15 C48 C49 114.7(12) . . ?
O17 C48 O15 125.3(10) . . ?
O17 C48 C49 120.0(13) . . ?
O16 C49 C45 113.7(11) . . ?
O16 C49 C48 108.4(11) . . ?
C48 C49 C45 114.3(9) . . ?
C113 C50 C45 123.1(9) . . ?
O18 C51 O19 124.7(9) . . ?
O18 C51 C46 116.9(11) . . ?
O19 C51 C46 118.3(11) . . ?
C38 C52 C47 113.4(8) . . ?
O20 C52 C38 110.5(11) . . ?
O20 C52 C47 105.5(10) . . ?
C103 C53 C14 118.5(8) . . ?
C108 C53 C14 121.3(8) . . ?
C108 C53 C103 120.0(7) . . ?
C45 C54 C114 120.7(9) . . ?
C97 C55 C46 122.5(7) . . ?
C111 C55 C46 120.9(7) . . ?
C111 C55 C97 116.6(8) . . ?
C56 O25 Eu1 127.1(8) . . ?
C60 O26 Eu1 120.5(7) . . ?
C91 O26 Eu1 125.9(9) . . ?
C91 O26 C60 112.4(11) . . ?
O25 C56 C60 116.8(12) . . ?
O31 C56 O25 124.7(9) . . ?
O31 C56 C60 118.4(12) . . ?
C63 N7 Eu2 119.9(9) . . ?
C65 N7 Eu2 124.8(10) . . ?
C65 N7 C63 115.2(12) . . ?
C61 C57 C60 119.9(7) . . ?
C83 C57 C60 123.3(7) . . ?
C83 C57 C61 116.8(7) . . ?
C116 O27 C67 109.4(14) . . ?
C59 C58 C99 119.1(10) . . ?
C58 C59 C64 120.2(10) . . ?
O26 C60 C56 108.0(9) . . ?
O26 C60 C57 111.0(9) . . ?
C56 C60 C57 113.9(8) . . ?
C57 C61 C92 122.3(9) . . ?
C122 C62 C67 122.7(7) . . ?
C122 C62 C125 116.3(8) . . ?
C125 C62 C67 121.0(6) . . ?
C71 C63 N7 121.8(9) . . ?
C71 C63 C73 121.6(8) . . ?
C73 C63 N7 116.5(8) . . ?
C66 C64 C59 119.7(10) . . ?
N7 C65 C75 125.1(13) . . ?
C64 C66 C47 120.8(9) . . ?
C41 C67 C62 112.5(10) . . ?
O27 C67 C41 110.2(12) . . ?
O27 C67 C62 108.6(10) . . ?
C76 O28 Eu4 136.2(9) . . ?
C74 O29 C80 113.6(12) . . ?
C76 O30 Eu2 140.6(9) . . ?
C73 N8 Eu2 120.6(10) . . ?
C73 N8 C82 119.6(12) . . ?
C82 N8 Eu2 119.7(10) . . ?
C70 C68 C40 120.0(7) . . ?
C110 C68 C40 122.9(6) . . ?
C110 C68 C70 117.0(8) . . ?
C72 C69 C135 119.8(10) . . ?
C106 C70 C68 121.5(9) . . ?
C63 C71 C94 119.4(7) . . ?
C93 C71 C63 118.0(7) . . ?
C93 C71 C94 122.5(6) . . ?
C69 C72 C79 121.7(10) . . ?
C63 C73 C90 118.8(8) . . ?
N8 C73 C63 119.7(9) . . ?
N8 C73 C90 121.4(9) . . ?
C65 C75 C93 117.9(10) . . ?
O28 C76 C80 119.0(13) . . ?
O30 C76 O28 127.9(9) . . ?
O30 C76 C80 113.1(12) . . ?
C81 C78 C79 123.5(9) . . ?
C78 C79 C72 116.6(10) . . ?
O29 C80 C76 108.6(10) . . ?
O29 C80 C81 110.7(9) . . ?
C81 C80 C76 111.9(9) . . ?
C78 C81 C80 123.4(8) . . ?
C135 C81 C78 118.0(8) . . ?
C135 C81 C80 118.5(7) . . ?
C84 C82 N8 120.2(12) . . ?
C56 O31 Eu2 137.3(9) . 1_554 ?
C57 C83 C87 122.1(9) . . ?
C82 C84 C88 118.7(10) . . ?
C94 C85 C90 121.6(8) . . ?
C13 C86 C10 122.0(8) . . ?
C89 C87 C83 120.0(10) . . ?
C90 C88 C84 122.1(9) . . ?
C87 C89 C92 119.1(9) . . ?
C85 C90 C73 119.5(7) . . ?
C88 C90 C73 117.9(7) . . ?
C88 C90 C85 122.6(6) . . ?
C89 C92 C61 119.7(10) . . ?
C71 C93 C75 121.6(8) . . ?
C85 C94 C71 118.9(8) . . ?
C96 C95 C42 120.8(9) . . ?
C100 C95 C42 122.1(8) . . ?
C100 C95 C96 117.1(8) . . ?
C95 C96 C136 123.3(9) . . ?
C128 C97 C55 120.8(9) . . ?
C112 C98 C131 123.6(9) . . ?
C47 C99 C58 121.5(9) . . ?
C95 C100 C130 120.6(9) . . ?
C120 C103 C53 120.0(8) . . ?
C124 C104 C109 121.0(10) . . ?
C70 C106 C107 119.6(9) . . ?
C123 C107 C106 120.7(9) . . ?
C119 C108 C53 118.0(8) . . ?
C131 C109 C104 120.6(9) . . ?
C68 C110 C123 123.2(9) . . ?
C55 C111 C121 125.0(9) . . ?
C98 C112 C124 118.1(10) . . ?
C50 C113 C117 120.1(10) . . ?
C117 C114 C54 122.5(11) . . ?
C120 C115 C119 116.8(10) . . ?
C114 C117 C113 117.0(10) . . ?
C121 C118 C128 121.3(10) . . ?
C108 C119 C115 123.4(10) . . ?
C103 C120 C115 121.4(10) . . ?
C118 C121 C111 116.1(10) . . ?
C62 C122 C127 121.7(9) . . ?
C107 C123 C110 117.9(10) . . ?
C104 C124 C112 119.5(10) . . ?
C138 C125 C62 123.4(9) . . ?
C122 C127 C129 120.3(10) . . ?
C97 C128 C118 120.2(10) . . ?
C138 C129 C127 119.4(10) . . ?
C137 O34 Eu3 109.3(9) . . ?
C132 O35 C133 111.4(13) . . ?
Eu1 O36 Eu3 104.6(5) . . ?
C137 O36 Eu1 173.2(11) . . ?
C137 O36 Eu3 81.6(7) . . ?
C134 C130 C100 121.2(10) . . ?
C98 C131 C133 122.0(7) . . ?
C109 C131 C98 116.9(7) . . ?
C109 C131 C133 121.0(7) . . ?
O35 C133 C131 109.6(9) . . ?
O35 C133 C137 114.7(11) . . ?
C131 C133 C137 113.3(10) . . ?
C136 C134 C130 119.2(10) . . ?
C81 C135 C69 120.3(9) . . ?
C134 C136 C96 118.5(10) . . ?
O34 C137 Eu3 48.7(7) . . ?
O34 C137 O36 122.5(10) . . ?
O34 C137 C133 120.6(14) . . ?
O36 C137 Eu3 73.9(7) . . ?
O36 C137 C133 116.7(13) . . ?
C133 C137 Eu3 169.2(11) . . ?
C129 C138 C125 118.4(10) . . ?
O37 Cl2 O38 114.2(15) . . ?
O37 Cl2 O39 122.7(16) . . ?
O37 Cl2 O40 103.9(14) . . ?
O38 Cl2 O39 113.1(15) . . ?
O38 Cl2 O40 102.7(16) . . ?
O39 Cl2 O40 95.3(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.821
_oxdiff_exptl_absorpt_empirical_full_min 0.136
# S-Eu-phen RESULTS (APPEND TO CIF)
_vrf_PLAT420_S-Eu-phen           
;
PROBLEM: ALERT: D-H Bond Without Acceptor 
RESPONSE: This is caused by the disodred H atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S-Tb-phen
_database_code_depnum_ccdc_archive 'CCDC 2379938'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C138 H126 N8 O32 Tb4), Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C69 H64 Cl N4 O20.50 Tb2'
_chemical_formula_weight         1630.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.6917(7)
_cell_length_b                   28.1150(14)
_cell_length_c                   17.3468(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.903(4)
_cell_angle_gamma                90
_cell_volume                     6578.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35514
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.75
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    11.481
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61886
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
 1928 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.900
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                18728
_reflns_number_total             21994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.645
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details 
;
 Flack x determined using 6867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         21994
_refine_ls_number_restraints     1300
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+268.4871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C51-C120 = C61-C120 = C61-C59 = C59-C28 = C67-C59 = C67-C118 = C48-C118 = C28-
 C26 = C48-C26 = C93-C47 = C93-C48 = C47-C102 = C66-C136 = C136-C124 = C124-
 C116 = C83-C116 = C66-C50 = C83-C50 = C78-C130 = C78-C62 = C62-C109 = C121-
 C109 = C125-C121 = C130-C125 = C52-C41 = C87-C41 = C87-C43 = C43-C39 = C97-C43
 = C97-C7 = C7-C31 = C31-C16 = C39-C16 = C58-C31 = C64-C58 = C64-C54 = C8-C60 =
 C8-C131 = C138-C131 = C138-C129 = C98-C129 = C98-C60 = C35-C18 = C9-C18 = C9-
 C114 = C114-C106 = C75-C106 = C75-C35 = C57-C3 = C57-C49 = C95-C49 = C95-C27 =
 C27-C22 = C3-C22 = C77-C134 = C134-C132 = Cl1-O35 = C68-C115 = C132-C115 = C77-
 C20 = C68-C20 = C85-C11 = C85-C126 = C126-C122 = C70-C122 = C70-C37 = C37-C11 =
  C90-C30 = C90-C76 = C76-C104 = C96-C104 = C72-C104 = C72-C21 = C6-C21 = C6-
 C23 = C96-C23 = C6-C44 = C53-C44 = C53-C17 = C34-C103 = C89-C34 = C110-C103 =
 C128-C110 = C82-C128 = C89-C82 = C84-C14 = C84-C71 = C71-C117 = C117-C113 =
 C69-C113 = C69-C14 = C94-C107 = C94-C46 = C46-C123 = C127-C123 = C137-C127 =
 C137-C107 = C73-C29 = C73-C65 = C86-C29 = C86-C79 = C79-C108 = C13-C108 = C99-
 C13 = C99-C45 = C86-C45 = C91-C13 = C91-C38 = C42-C38
 1.38 with sigma of 0.0002
 C89-C2 = C2-C15 = C37-C25 = C81-C25 = C4-C33 = C33-C22 = C74-C32 = C94-C32 =
 C69-C40 = C56-C40 = C18-C101 = C101-C1 = C66-C12 = C12-C10 = C20-C19 = C5-C19 =
  C63-C100 = C60-C100 = C130-C111 = C36-C111
 1.5 with sigma of 0.0002
3. Rigid bond restraints
 C101, C1, O1, O26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O26) = Uanis(O1)
5.a Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O41(H41A,H41B)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C19(H19), C25(H25), C32(H32), C33(H33), C40(H40),
 C100(H100), C101(H101), C111(H111)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C14(H14), C17(H17), C21(H21),
 C27(H27), C29(H29), C30(H30), C34(H34), C35(H35), C38(H38), C41(H41), C42(H42),
  C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C57(H57), C58(H58), C61(H61), C62(H62), C64(H64), C65(H65),
  C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75),
 C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84), C85(H85),
  C87(H87), C90(H90), C91(H91), C93(H93), C95(H95), C97(H97), C98(H98),
 C102(H102), C103(H103), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117),
 C118(H118), C120(H120), C121(H121), C122(H122), C123(H123), C124(H124),
 C125(H125), C126(H126), C127(H127), C128(H128), C129(H129), C131(H131),
 C132(H132), C134(H134), C136(H136), C137(H137), C138(H138)
5.d Idealised Me refined with riding coordinates:
 C55(H55A,H55B,H55C)
5.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C80(H80A,H80B,H80C), C88(H88A,H88B,H88C), C92(H92A,H92B,
 H92C), C105(H10A,H10B,H10C), C112(H11A,H11B,H11C), C119(H11D,H11E,H11F),
 C133(H13C,H13D,H13E), C135(H13F,H13G,H13H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.41712(10) 0.51166(10) -0.11776(8) 0.0136(3) Uani 1 1 d . U . . .
Tb2 Tb 0.60456(10) 0.54070(10) 0.41928(8) 0.0146(3) Uani 1 1 d . U . . .
Tb3 Tb 0.58685(10) 0.46003(10) 0.09005(8) 0.0126(3) Uani 1 1 d . U . . .
Tb4 Tb 0.38338(10) 0.58308(10) 0.54201(8) 0.0121(3) Uani 1 1 d . U . . .
Cl1 Cl 0.9705(4) 0.2289(2) -0.0235(5) 0.0331(15) Uani 1 1 d D U . . .
Cl2 Cl -0.0603(6) 0.8155(3) 0.3942(6) 0.055(2) Uani 1 1 d . U . . .
O1 O 0.5825(10) 0.4645(5) 0.3494(8) 0.0078(17) Uani 1 1 d . U . . .
O2 O 0.4351(12) 0.5468(6) 0.4131(9) 0.019(3) Uani 1 1 d . U . . .
O3 O 0.5571(12) 0.4841(6) 0.5057(10) 0.018(3) Uani 1 1 d . U . . .
O4 O 0.4258(12) 0.4597(7) 0.1219(10) 0.023(3) Uani 1 1 d . U . . .
O5 O 0.5523(12) 0.5401(6) 0.0961(10) 0.020(3) Uani 1 1 d . U . . .
O6 O 0.4230(12) 0.5841(6) 0.8073(9) 0.019(3) Uani 1 1 d . U . . .
O7 O 0.4335(12) 0.6453(6) 0.4678(10) 0.018(3) Uani 1 1 d . U . . .
O8 O 0.4251(13) 0.6572(6) 0.6414(9) 0.019(3) Uani 1 1 d . U . . .
O9 O 0.2295(13) 0.4942(6) 0.2976(10) 0.021(3) Uani 1 1 d . U . . .
O10 O 0.4633(13) 0.4228(6) 0.6494(10) 0.023(3) Uani 1 1 d . U . . .
O11 O 0.5134(12) 0.4017(6) 0.0038(9) 0.018(3) Uani 1 1 d . U . . .
O12 O 0.5709(13) 0.5610(6) 0.2827(10) 0.023(4) Uani 1 1 d . U . . .
H12A H 0.5875 0.5902 0.2764 0.034 Uiso 1 1 d R . . . .
H12B H 0.5076 0.5606 0.2656 0.034 Uiso 1 1 d R . . . .
O13 O 0.3996(12) 0.4881(6) -0.2515(10) 0.021(4) Uani 1 1 d . U . . .
H13A H 0.4081 0.5131 -0.2853 0.031 Uiso 1 1 d R . . . .
H13B H 0.4494 0.4672 -0.2619 0.031 Uiso 1 1 d R . . . .
O14 O 0.3942(13) 0.5723(6) 0.6785(10) 0.021(3) Uani 1 1 d . U . . .
O15 O 0.5844(12) 0.5119(7) -0.1451(10) 0.025(3) Uani 1 1 d . U . . .
O16 O 0.4470(12) 0.4278(6) -0.1141(9) 0.015(3) Uani 1 1 d . U . . .
O17 O 0.3611(13) 0.3453(6) -0.1554(10) 0.024(3) Uani 1 1 d . U . . .
O18 O 0.5520(12) 0.5822(7) 0.5735(10) 0.023(3) Uani 1 1 d . U . . .
N1 N 0.2210(15) 0.5464(8) 0.5749(11) 0.020(3) Uani 1 1 d . U . . .
O19 O 0.4846(13) 0.5676(6) -0.0236(10) 0.020(3) Uani 1 1 d . U . . .
O20 O 0.6254(13) 0.4872(7) -0.0242(10) 0.024(3) Uani 1 1 d . U . . .
O21 O 0.5692(12) 0.3907(6) 0.1820(9) 0.016(3) Uani 1 1 d . U . . .
O22 O 0.1923(13) 0.4911(7) 0.0158(11) 0.025(3) Uani 1 1 d . U . . .
O23 O 0.2803(12) 0.5578(6) 0.4226(9) 0.018(3) Uani 1 1 d . U . . .
O24 O 0.5490(13) 0.6270(6) 0.1586(11) 0.025(3) Uani 1 1 d . U . . .
O25 O 0.4214(13) 0.5011(6) 0.5601(10) 0.022(3) Uani 1 1 d . U . . .
O26 O 0.6127(10) 0.4776(5) 0.2266(8) 0.0078(17) Uani 1 1 d . U . . .
O27 O 0.3822(12) 0.4840(6) 0.0006(10) 0.022(3) Uani 1 1 d . U . . .
O28 O 0.6008(13) 0.7083(6) 0.3685(11) 0.026(3) Uani 1 1 d . U . . .
O29 O 0.7711(14) 0.5524(7) 0.6967(11) 0.030(3) Uani 1 1 d . U . . .
C1 C 0.5883(15) 0.4523(2) 0.2832(11) 0.0080(19) Uani 1 1 d D U . . .
C2 C 0.4221(7) 0.6504(2) 0.7232(9) 0.020(2) Uani 1 1 d D U . . .
H2 H 0.4863 0.6618 0.7542 0.024 Uiso 1 1 calc R . . . .
O30 O 1.0066(15) 0.2407(8) 0.0569(14) 0.042(4) Uani 1 1 d . U . . .
O31 O 0.8193(13) 0.5158(7) -0.0326(11) 0.028(3) Uani 1 1 d . U . . .
N2 N 0.7361(15) 0.4044(8) 0.0851(12) 0.021(3) Uani 1 1 d . U . . .
N3 N 0.2397(16) 0.4785(8) -0.1615(12) 0.023(3) Uani 1 1 d . U . . .
O32 O 0.5662(13) 0.6230(6) 0.4154(10) 0.022(3) Uani 1 1 d . U . . .
C3 C 0.3260(9) 0.5683(4) 0.1783(4) 0.024(3) Uani 1 1 d D U . . .
H3 H 0.3792 0.5477 0.1724 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3427(16) 0.5454(6) 0.3838(5) 0.018(2) Uani 1 1 d D U . . .
O33 O 0.6962(13) 0.5658(6) 0.5393(10) 0.024(3) Uani 1 1 d . U . . .
C5 C 0.3585(6) 0.4719(9) 0.0641(11) 0.022(3) Uani 1 1 d D U . . .
N4 N 0.2293(15) 0.6369(8) 0.5181(12) 0.022(3) Uani 1 1 d . U . . .
N5 N 0.2757(16) 0.5703(8) -0.1114(12) 0.024(3) Uani 1 1 d . U . . .
N6 N 0.7586(15) 0.4880(8) 0.4489(12) 0.023(3) Uani 1 1 d . U . . .
C6 C 0.0534(5) 0.5581(2) 0.5962(8) 0.024(3) Uani 1 1 d D U . . .
C7 C 1.0148(6) 0.4512(2) 0.1904(11) 0.024(3) Uani 1 1 d D U . . .
H7 H 1.0782 0.4617 0.2155 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5997(8) 0.6581(6) -0.0406(4) 0.031(3) Uani 1 1 d D U . . .
H8 H 0.5391 0.6497 -0.0732 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7657(4) 0.3844(5) 0.2962(9) 0.022(3) Uani 1 1 d D U . . .
H9 H 0.7728 0.4114 0.2648 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4617(12) 0.3956(3) -0.0634(13) 0.017(2) Uani 1 1 d D U . . .
C11 C 0.3652(6) 0.7173(4) 0.3294(6) 0.028(3) Uani 1 1 d D U . . .
H11 H 0.3771 0.6888 0.3031 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4158(6) 0.3473(2) -0.0782(14) 0.020(2) Uani 1 1 d D U . . .
H12 H 0.3695 0.3418 -0.0404 0.025 Uiso 1 1 calc R . . . .
C13 C 0.9340(5) 0.4757(3) 0.4460(8) 0.025(3) Uani 1 1 d D U . . .
O34 O 1.0192(16) 0.2594(8) -0.0741(14) 0.044(4) Uani 1 1 d . U . . .
C14 C 0.4562(8) 0.3757(4) 0.4522(4) 0.026(3) Uani 1 1 d D U . . .
H14 H 0.5210 0.3837 0.4437 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4124(18) 0.5982(3) 0.7375(13) 0.020(2) Uani 1 1 d D U . . .
O35 O 0.8691(4) 0.2355(8) -0.0389(14) 0.044(4) Uani 1 1 d D U . . .
C16 C 0.8425(6) 0.4664(3) 0.1462(10) 0.021(2) Uani 1 1 d D U . . .
N7 N 0.7589(15) 0.4968(8) 0.1366(12) 0.020(3) Uani 1 1 d . U . . .
C17 C 0.2141(7) 0.5016(6) 0.5977(9) 0.023(3) Uani 1 1 d D U . . .
H17 H 0.2691 0.4812 0.5959 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6718(5) 0.3717(3) 0.3077(6) 0.019(2) Uani 1 1 d D U . . .
C19 C 0.2536(6) 0.4665(2) 0.0772(11) 0.025(3) Uani 1 1 d D U . . .
H19 H 0.2479 0.4827 0.1275 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2309(11) 0.4148(2) 0.0860(4) 0.028(3) Uani 1 1 d D U . . .
C21 C -0.0281(6) 0.5875(2) 0.5931(9) 0.026(3) Uani 1 1 d D U . . .
H21 H -0.0857 0.5767 0.6115 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2831(6) 0.5644(3) 0.2445(4) 0.023(3) Uani 1 1 d D U . . .
O36 O 0.9911(15) 0.1800(7) -0.0394(14) 0.041(4) Uani 1 1 d . U . . .
C23 C 0.1378(6) 0.5749(3) 0.5719(8) 0.023(2) Uani 1 1 d D U . . .
C24 C 0.519(2) 0.6719(9) 0.1859(16) 0.027(5) Uani 1 1 d . U . . .
H24A H 0.5419 0.6976 0.1554 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.5476 0.6758 0.2413 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.4463 0.6729 0.1797 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.5272(6) 0.7049(3) 0.4193(12) 0.025(3) Uani 1 1 d D U . . .
H25 H 0.5582 0.7193 0.4705 0.030 Uiso 1 1 calc R . . . .
C26 C 0.1595(5) 0.5079(3) -0.1580(11) 0.026(3) Uani 1 1 d D U . . .
C27 C 0.2063(7) 0.5953(3) 0.2498(6) 0.026(3) Uani 1 1 d D U . . .
H27 H 0.1764 0.5939 0.2953 0.031 Uiso 1 1 calc R . . . .
C28 C 0.1746(6) 0.5545(2) -0.1340(11) 0.027(3) Uani 1 1 d D U . . .
C29 C 0.9433(7) 0.6144(2) 0.3604(10) 0.027(3) Uani 1 1 d D U . . .
H29 H 1.0033 0.6277 0.3496 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2273(8) 0.6800(5) 0.4883(15) 0.023(3) Uani 1 1 d D U . . .
H30 H 0.2862 0.6913 0.4724 0.028 Uiso 1 1 calc R . . . .
C31 C 0.9357(5) 0.4824(2) 0.1790(10) 0.022(3) Uani 1 1 d D U . . .
C32 C 0.6969(11) 0.5880(3) 0.6716(5) 0.030(3) Uani 1 1 d D U . . .
H32 H 0.6460 0.5858 0.7065 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3124(16) 0.5255(3) 0.3030(4) 0.020(2) Uani 1 1 d D U . . .
H33 H 0.3697 0.5076 0.2883 0.024 Uiso 1 1 calc R . . . .
C34 C 0.2436(4) 0.6647(4) 0.7189(10) 0.028(3) Uani 1 1 d D U . . .
H34 H 0.2316 0.6364 0.6887 0.034 Uiso 1 1 calc R . . . .
C35 C 0.6646(7) 0.3331(3) 0.3554(7) 0.022(3) Uani 1 1 d D U . . .
H35 H 0.6017 0.3242 0.3668 0.026 Uiso 1 1 calc R . . . .
C36 C 0.6466(6) 0.4996(10) -0.0874(12) 0.024(3) Uani 1 1 d D U . . .
C37 C 0.4347(6) 0.7330(3) 0.3915(6) 0.027(3) Uani 1 1 d D U . . .
N8 N 0.7681(15) 0.5767(8) 0.3896(12) 0.024(3) Uani 1 1 d . U . . .
C38 C 0.8395(5) 0.4155(4) 0.4996(10) 0.026(3) Uani 1 1 d D U . . .
H38 H 0.8344 0.3851 0.5224 0.031 Uiso 1 1 calc R . . . .
C39 C 0.8303(6) 0.4199(2) 0.1212(11) 0.022(2) Uani 1 1 d D U . . .
C40 C 0.4899(10) 0.4237(3) 0.5739(6) 0.023(2) Uani 1 1 d D U . . .
H40 H 0.5589 0.4111 0.5786 0.027 Uiso 1 1 calc R . . . .
C41 C 0.8035(5) 0.3299(4) 0.0612(10) 0.022(3) Uani 1 1 d D U . . .
H41 H 0.7930 0.2991 0.0387 0.027 Uiso 1 1 calc R . . . .
C42 C 0.7590(8) 0.4455(5) 0.4819(15) 0.024(3) Uani 1 1 d D U . . .
H42 H 0.6980 0.4346 0.4947 0.029 Uiso 1 1 calc R . . . .
C43 C 0.9099(5) 0.3891(2) 0.1283(9) 0.024(3) Uani 1 1 d D U . . .
C44 C 0.0514(7) 0.5116(2) 0.6213(10) 0.025(3) Uani 1 1 d D U . . .
H44 H -0.0069 0.4995 0.6370 0.031 Uiso 1 1 calc R . . . .
C45 C 0.8554(6) 0.5498(3) 0.4034(9) 0.025(3) Uani 1 1 d D U . . .
C46 C 0.7393(12) 0.6679(3) 0.6186(5) 0.037(3) Uani 1 1 d D U . . .
H46 H 0.7051 0.6594 0.5681 0.045 Uiso 1 1 calc R . . . .
C47 C 0.1294(5) 0.4147(4) -0.2070(13) 0.027(3) Uani 1 1 d D U . . .
H47 H 0.1196 0.3825 -0.2229 0.032 Uiso 1 1 calc R . . . .
C48 C 0.0640(5) 0.4913(2) -0.1803(11) 0.029(3) Uani 1 1 d D U . . .
C49 C 0.2133(6) 0.6297(5) 0.1265(5) 0.028(3) Uani 1 1 d D U . . .
H49 H 0.1873 0.6504 0.0847 0.033 Uiso 1 1 calc R . . . .
C50 C 0.5676(6) 0.3092(4) -0.1123(6) 0.024(3) Uani 1 1 d D U . . .
H50 H 0.5702 0.3344 -0.1484 0.029 Uiso 1 1 calc R . . . .
C51 C 0.2880(8) 0.6144(4) -0.0884(13) 0.025(3) Uani 1 1 d D U . . .
H51 H 0.3543 0.6252 -0.0737 0.030 Uiso 1 1 calc R . . . .
C52 C 0.7262(8) 0.3619(4) 0.0566(14) 0.021(3) Uani 1 1 d D U . . .
H52 H 0.6624 0.3521 0.0311 0.026 Uiso 1 1 calc R . . . .
C53 C 0.1329(5) 0.4824(4) 0.6238(9) 0.025(3) Uani 1 1 d D U . . .
H53 H 0.1331 0.4507 0.6427 0.030 Uiso 1 1 calc R . . . .
C54 C 0.7735(7) 0.5436(7) 0.1580(12) 0.022(3) Uani 1 1 d D U . . .
H54 H 0.7185 0.5647 0.1521 0.026 Uiso 1 1 calc R . . . .
C55 C 0.525(2) 0.3455(9) 0.1624(14) 0.020(4) Uani 1 1 d . U . . .
H55A H 0.4566 0.3457 0.1729 0.031 Uiso 1 1 calc R . . . .
H55B H 0.5629 0.3208 0.1941 0.031 Uiso 1 1 calc R . . . .
H55C H 0.5239 0.3390 0.1068 0.031 Uiso 1 1 calc R . . . .
C56 C 0.4904(18) 0.4742(3) 0.5463(11) 0.020(2) Uani 1 1 d D U . . .
C57 C 0.2938(7) 0.6012(3) 0.1206(6) 0.026(3) Uani 1 1 d D U . . .
H57 H 0.3268 0.6043 0.0770 0.032 Uiso 1 1 calc R . . . .
C58 C 0.9474(7) 0.5300(2) 0.1974(12) 0.024(3) Uani 1 1 d D U . . .
H58 H 1.0117 0.5420 0.2171 0.028 Uiso 1 1 calc R . . . .
C59 C 0.0964(5) 0.5853(2) -0.1327(11) 0.030(3) Uani 1 1 d D U . . .
C60 C 0.6125(6) 0.6491(5) 0.0387(4) 0.029(3) Uani 1 1 d D U . . .
C61 C 0.1176(6) 0.6310(3) -0.1060(11) 0.029(3) Uani 1 1 d D U . . .
H61 H 0.0644 0.6522 -0.1032 0.035 Uiso 1 1 calc R . . . .
C62 C 0.7582(7) 0.3727(3) -0.1853(9) 0.029(3) Uani 1 1 d D U . . .
H62 H 0.7186 0.3543 -0.2248 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5235(18) 0.5737(3) 0.0482(12) 0.020(2) Uani 1 1 d D U . . .
C64 C 0.8671(5) 0.5604(4) 0.1878(12) 0.024(3) Uani 1 1 d D U . . .
H64 H 0.8763 0.5930 0.2017 0.028 Uiso 1 1 calc R . . . .
C65 C 0.7721(7) 0.6219(6) 0.3652(11) 0.026(3) Uani 1 1 d D U . . .
H65 H 0.7137 0.6407 0.3590 0.031 Uiso 1 1 calc R . . . .
C66 C 0.4935(6) 0.3092(3) -0.0674(5) 0.023(3) Uani 1 1 d D U . . .
C67 C 0.0005(5) 0.5690(3) -0.1550(12) 0.032(3) Uani 1 1 d D U . . .
H67 H -0.0544 0.5896 -0.1542 0.039 Uiso 1 1 calc R . . . .
C68 C 0.1810(12) 0.3885(2) 0.0244(6) 0.031(3) Uani 1 1 d D U . . .
H68 H 0.1582 0.4033 -0.0246 0.037 Uiso 1 1 calc R . . . .
C69 C 0.4231(5) 0.3923(4) 0.5180(5) 0.025(3) Uani 1 1 d D U . . .
C70 C 0.4161(7) 0.7744(3) 0.4291(8) 0.029(3) Uani 1 1 d D U . . .
H70 H 0.4634 0.7858 0.4717 0.035 Uiso 1 1 calc R . . . .
C71 C 0.3030(6) 0.3351(5) 0.4124(5) 0.029(3) Uani 1 1 d D U . . .
H71 H 0.2635 0.3138 0.3777 0.034 Uiso 1 1 calc R . . . .
C72 C -0.0244(6) 0.6327(3) 0.5630(8) 0.026(3) Uani 1 1 d D U . . .
H72 H -0.0809 0.6527 0.5600 0.031 Uiso 1 1 calc R . . . .
C73 C 0.8584(5) 0.6417(4) 0.3487(11) 0.027(3) Uani 1 1 d D U . . .
H73 H 0.8593 0.6734 0.3299 0.033 Uiso 1 1 calc R . . . .
C74 C 0.6455(14) 0.5783(9) 0.5895(5) 0.026(3) Uani 1 1 d D U . . .
C75 C 0.7477(5) 0.3073(4) 0.3869(10) 0.025(3) Uani 1 1 d D U . . .
H75 H 0.7403 0.2798 0.4171 0.030 Uiso 1 1 calc R . . . .
C76 C 0.0625(7) 0.6946(3) 0.5048(7) 0.027(3) Uani 1 1 d D U . . .
H76 H 0.0065 0.7150 0.5007 0.032 Uiso 1 1 calc R . . . .
C77 C 0.2610(15) 0.3924(3) 0.1570(5) 0.031(3) Uani 1 1 d D U . . .
H77 H 0.2952 0.4103 0.1997 0.037 Uiso 1 1 calc R . . . .
C78 C 0.7287(9) 0.4178(3) -0.1677(7) 0.028(3) Uani 1 1 d D U . . .
H78 H 0.6668 0.4293 -0.1942 0.033 Uiso 1 1 calc R . . . .
C79 C 1.0245(6) 0.5384(3) 0.3981(10) 0.027(3) Uani 1 1 d D U . . .
H79 H 1.0848 0.5496 0.3845 0.033 Uiso 1 1 calc R . . . .
C80 C 0.485(2) 0.3795(10) 0.6938(17) 0.029(5) Uani 1 1 d . U . . .
H80A H 0.4369 0.3550 0.6733 0.044 Uiso 1 1 calc GR . . . .
H80B H 0.4818 0.3856 0.7489 0.044 Uiso 1 1 calc GR . . . .
H80C H 0.5521 0.3686 0.6894 0.044 Uiso 1 1 calc GR . . . .
C81 C 0.5118(17) 0.6533(3) 0.4352(13) 0.022(2) Uani 1 1 d D U . . .
C82 C 0.3561(7) 0.7202(3) 0.7904(7) 0.026(3) Uani 1 1 d D U . . .
H82 H 0.4221 0.7298 0.8104 0.031 Uiso 1 1 calc R . . . .
C83 C 0.6379(8) 0.2736(3) -0.1058(7) 0.026(3) Uani 1 1 d D U . . .
H83 H 0.6856 0.2734 -0.1395 0.031 Uiso 1 1 calc R . . . .
C84 C 0.3960(6) 0.3475(4) 0.3987(7) 0.026(3) Uani 1 1 d D U . . .
H84 H 0.4184 0.3368 0.3528 0.032 Uiso 1 1 calc R . . . .
C85 C 0.2789(7) 0.7425(3) 0.3050(8) 0.032(3) Uani 1 1 d D U . . .
H85 H 0.2323 0.7315 0.2617 0.038 Uiso 1 1 calc R . . . .
C86 C 0.9431(5) 0.5682(2) 0.3872(9) 0.027(3) Uani 1 1 d D U . . .
C87 C 0.8964(7) 0.3434(3) 0.0991(9) 0.024(3) Uani 1 1 d D U . . .
H87 H 0.9502 0.3216 0.1050 0.029 Uiso 1 1 calc R . . . .
C88 C 0.253(2) 0.4542(10) 0.3469(16) 0.027(5) Uani 1 1 d . U . . .
H88A H 0.3122 0.4385 0.3340 0.040 Uiso 1 1 calc GR . . . .
H88B H 0.1974 0.4319 0.3391 0.040 Uiso 1 1 calc GR . . . .
H88C H 0.2664 0.4645 0.4016 0.040 Uiso 1 1 calc GR . . . .
C89 C 0.3395(5) 0.6792(3) 0.7463(7) 0.024(3) Uani 1 1 d D U . . .
C90 C 0.1465(5) 0.7100(4) 0.4782(9) 0.026(3) Uani 1 1 d D U . . .
H90 H 0.1485 0.7402 0.4540 0.031 Uiso 1 1 calc R . . . .
C91 C 0.9279(6) 0.4323(3) 0.4821(8) 0.026(3) Uani 1 1 d D U . . .
H91 H 0.9860 0.4135 0.4952 0.032 Uiso 1 1 calc R . . . .
C92 C 0.296(2) 0.3062(10) -0.1693(18) 0.032(5) Uani 1 1 d . U . . .
H92A H 0.2556 0.3090 -0.2217 0.049 Uiso 1 1 calc GR . . . .
H92B H 0.2518 0.3059 -0.1302 0.049 Uiso 1 1 calc GR . . . .
H92C H 0.3337 0.2766 -0.1658 0.049 Uiso 1 1 calc GR . . . .
C93 C 0.0501(7) 0.4444(2) -0.2034(11) 0.028(3) Uani 1 1 d D U . . .
H93 H -0.0154 0.4324 -0.2172 0.034 Uiso 1 1 calc R . . . .
C94 C 0.7409(11) 0.6369(3) 0.6805(4) 0.035(3) Uani 1 1 d D U . . .
C95 C 0.1705(9) 0.6282(4) 0.1929(4) 0.028(3) Uani 1 1 d D U . . .
H95 H 0.1180 0.6491 0.1992 0.034 Uiso 1 1 calc R . . . .
C96 C 0.1409(6) 0.6208(2) 0.5442(10) 0.023(2) Uani 1 1 d D U . . .
C97 C 1.0016(6) 0.4046(3) 0.1654(9) 0.025(3) Uani 1 1 d D U . . .
H97 H 1.0560 0.3832 0.1739 0.030 Uiso 1 1 calc R . . . .
C98 C 0.6988(6) 0.6647(5) 0.0848(6) 0.034(3) Uani 1 1 d D U . . .
H98 H 0.7074 0.6598 0.1398 0.040 Uiso 1 1 calc R . . . .
C99 C 0.8507(6) 0.5041(3) 0.4317(10) 0.024(3) Uani 1 1 d D U . . .
C100 C 0.5323(7) 0.6248(3) 0.0730(7) 0.024(3) Uani 1 1 d D U . . .
H100 H 0.4680 0.6410 0.0526 0.029 Uiso 1 1 calc R . . . .
C101 C 0.5840(7) 0.3997(2) 0.2682(9) 0.014(2) Uani 1 1 d D U . . .
H101 H 0.5243 0.3872 0.2876 0.016 Uiso 1 1 calc R . . . .
C102 C 0.2234(7) 0.4335(6) -0.1867(14) 0.025(3) Uani 1 1 d D U . . .
H102 H 0.2788 0.4138 -0.1906 0.030 Uiso 1 1 calc R . . . .
C103 C 0.1652(7) 0.6914(3) 0.7354(8) 0.031(3) Uani 1 1 d D U . . .
H103 H 0.0992 0.6810 0.7174 0.037 Uiso 1 1 calc R . . . .
C104 C 0.0586(5) 0.6499(2) 0.5371(7) 0.025(3) Uani 1 1 d D U . . .
C105 C 0.809(2) 0.5643(10) -0.0264(18) 0.033(5) Uani 1 1 d . U . . .
H10A H 0.7745 0.5771 -0.0764 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.8743 0.5791 -0.0130 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.7698 0.5713 0.0147 0.050 Uiso 1 1 calc GR . . . .
C106 C 0.8412(6) 0.3206(4) 0.3756(7) 0.026(3) Uani 1 1 d D U . . .
H106 H 0.8983 0.3034 0.3996 0.031 Uiso 1 1 calc R . . . .
C107 C 0.7920(11) 0.6503(3) 0.7528(5) 0.039(3) Uani 1 1 d D U . . .
H107 H 0.7959 0.6287 0.7954 0.047 Uiso 1 1 calc R . . . .
C108 C 1.0216(6) 0.4930(3) 0.4279(8) 0.027(3) Uani 1 1 d D U . . .
H108 H 1.0795 0.4738 0.4358 0.033 Uiso 1 1 calc R . . . .
C109 C 0.8458(7) 0.3546(4) -0.1447(7) 0.028(3) Uani 1 1 d D U . . .
H109 H 0.8672 0.3237 -0.1563 0.034 Uiso 1 1 calc R . . . .
C110 C 0.1818(6) 0.7329(3) 0.7779(8) 0.032(3) Uani 1 1 d D U . . .
H110 H 0.1275 0.7515 0.7880 0.038 Uiso 1 1 calc R . . . .
C111 C 0.7536(6) 0.4963(3) -0.0957(11) 0.026(3) Uani 1 1 d D U . . .
H111 H 0.7608 0.5160 -0.1424 0.031 Uiso 1 1 calc R . . . .
C112 C 0.736(2) 0.5047(10) 0.6876(18) 0.035(5) Uani 1 1 d . U . . .
H11A H 0.7350 0.4945 0.6334 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.6692 0.5028 0.7000 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.7806 0.4838 0.7230 0.052 Uiso 1 1 calc GR . . . .
C113 C 0.3275(5) 0.3820(5) 0.5278(7) 0.027(3) Uani 1 1 d D U . . .
H113 H 0.3030 0.3949 0.5713 0.033 Uiso 1 1 calc R . . . .
C114 C 0.8495(7) 0.3594(3) 0.3286(7) 0.024(3) Uani 1 1 d D U . . .
H114 H 0.9127 0.3689 0.3185 0.028 Uiso 1 1 calc R . . . .
C115 C 0.1643(15) 0.3406(3) 0.0340(5) 0.033(3) Uani 1 1 d D U . . .
H115 H 0.1313 0.3226 -0.0090 0.040 Uiso 1 1 calc R . . . .
C116 C 0.6390(7) 0.2383(4) -0.0504(5) 0.027(3) Uani 1 1 d D U . . .
H116 H 0.6880 0.2140 -0.0449 0.033 Uiso 1 1 calc R . . . .
C117 C 0.2666(8) 0.3532(4) 0.4758(5) 0.029(3) Uani 1 1 d D U . . .
H117 H 0.2011 0.3459 0.4835 0.035 Uiso 1 1 calc R . . . .
C118 C -0.0137(6) 0.5223(3) -0.1784(12) 0.033(3) Uani 1 1 d D U . . .
H118 H -0.0796 0.5110 -0.1938 0.039 Uiso 1 1 calc R . . . .
C119 C 0.453(2) 0.7033(10) 0.6217(16) 0.029(5) Uani 1 1 d . U . . .
H11D H 0.5242 0.7080 0.6415 0.044 Uiso 1 1 calc GR . . . .
H11E H 0.4150 0.7270 0.6453 0.044 Uiso 1 1 calc GR . . . .
H11F H 0.4405 0.7071 0.5647 0.044 Uiso 1 1 calc GR . . . .
C120 C 0.2136(5) 0.6468(4) -0.0833(13) 0.027(3) Uani 1 1 d D U . . .
H120 H 0.2278 0.6783 -0.0651 0.033 Uiso 1 1 calc R . . . .
C121 C 0.9024(10) 0.3816(3) -0.0871(7) 0.028(3) Uani 1 1 d D U . . .
H121 H 0.9616 0.3691 -0.0573 0.034 Uiso 1 1 calc R . . . .
C122 C 0.3295(6) 0.7995(4) 0.4055(7) 0.032(3) Uani 1 1 d D U . . .
H122 H 0.3175 0.8279 0.4320 0.038 Uiso 1 1 calc R . . . .
C123 C 0.7872(11) 0.7112(3) 0.6297(6) 0.041(4) Uani 1 1 d D U . . .
H123 H 0.7872 0.7319 0.5864 0.049 Uiso 1 1 calc R . . . .
C124 C 0.5674(6) 0.2389(4) -0.0033(6) 0.026(3) Uani 1 1 d D U . . .
H124 H 0.5675 0.2150 0.0354 0.032 Uiso 1 1 calc R . . . .
C125 C 0.8715(7) 0.4271(3) -0.0737(9) 0.027(3) Uani 1 1 d D U . . .
H125 H 0.9119 0.4458 -0.0351 0.033 Uiso 1 1 calc R . . . .
C126 C 0.2604(9) 0.7836(3) 0.3434(6) 0.033(3) Uani 1 1 d D U . . .
H126 H 0.2006 0.8008 0.3274 0.040 Uiso 1 1 calc R . . . .
C127 C 0.8350(15) 0.7248(4) 0.7030(4) 0.043(4) Uani 1 1 d D U . . .
H127 H 0.8658 0.7551 0.7105 0.051 Uiso 1 1 calc R . . . .
C128 C 0.2777(5) 0.7474(4) 0.8057(10) 0.030(3) Uani 1 1 d D U . . .
H128 H 0.2898 0.7759 0.8353 0.036 Uiso 1 1 calc R . . . .
C129 C 0.7731(8) 0.6873(6) 0.0541(4) 0.037(3) Uani 1 1 d D U . . .
H129 H 0.8316 0.6978 0.0872 0.045 Uiso 1 1 calc R . . . .
C130 C 0.7849(6) 0.4469(2) -0.1132(6) 0.026(3) Uani 1 1 d D U . . .
C131 C 0.6742(6) 0.6792(5) -0.0730(7) 0.035(3) Uani 1 1 d D U . . .
H131 H 0.6661 0.6836 -0.1281 0.042 Uiso 1 1 calc R . . . .
C132 C 0.1947(13) 0.3185(4) 0.1051(4) 0.034(3) Uani 1 1 d D U . . .
H132 H 0.1827 0.2855 0.1110 0.040 Uiso 1 1 calc R . . . .
C133 C 0.0992(19) 0.5040(11) 0.0359(17) 0.031(5) Uani 1 1 d . U . . .
H13C H 0.0503 0.5083 -0.0120 0.046 Uiso 1 1 calc GR . . . .
H13D H 0.1064 0.5338 0.0656 0.046 Uiso 1 1 calc GR . . . .
H13E H 0.0769 0.4788 0.0678 0.046 Uiso 1 1 calc GR . . . .
C134 C 0.2427(13) 0.3448(3) 0.1674(6) 0.033(3) Uani 1 1 d D U . . .
H134 H 0.2630 0.3303 0.2170 0.039 Uiso 1 1 calc R . . . .
C135 C 0.645(2) 0.7529(10) 0.3651(19) 0.036(5) Uani 1 1 d . U . . .
H13F H 0.6742 0.7551 0.3174 0.054 Uiso 1 1 calc GR . . . .
H13G H 0.6971 0.7571 0.4110 0.054 Uiso 1 1 calc GR . . . .
H13H H 0.5949 0.7779 0.3644 0.054 Uiso 1 1 calc GR . . . .
C136 C 0.4956(8) 0.2739(3) -0.0118(6) 0.024(3) Uani 1 1 d D U . . .
H136 H 0.4469 0.2737 0.0211 0.029 Uiso 1 1 calc R . . . .
O37 O -0.061(2) 0.8036(12) 0.473(2) 0.083(6) Uani 1 1 d . U . . .
O38 O -0.094(2) 0.7768(11) 0.3499(19) 0.076(6) Uani 1 1 d . U . . .
O39 O 0.042(2) 0.8207(11) 0.403(2) 0.079(6) Uani 1 1 d . U . . .
C137 C 0.8377(13) 0.6940(3) 0.7653(6) 0.042(4) Uani 1 1 d D U . . .
H137 H 0.8706 0.7029 0.8161 0.051 Uiso 1 1 calc R . . . .
C138 C 0.7603(8) 0.6941(7) -0.0258(4) 0.037(3) Uani 1 1 d D U . . .
H138 H 0.8109 0.7090 -0.0483 0.045 Uiso 1 1 calc R . . . .
O40 O -0.119(2) 0.8556(9) 0.3864(17) 0.064(5) Uani 1 1 d . U . . .
O41 O -0.006(3) 0.7183(13) 0.237(2) 0.105(13) Uani 1 1 d . U . . .
H41A H 0.0259 0.7286 0.2030 0.158 Uiso 1 1 d R . . . .
H41B H 0.0256 0.7287 0.2804 0.158 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.425(17) 1_554 ?
Tb1 O13 2.385(18) . ?
Tb1 O15 2.417(17) . ?
Tb1 O16 2.391(16) . ?
Tb1 O19 2.340(17) . ?
Tb1 O27 2.321(17) . ?
Tb1 N3 2.59(2) . ?
Tb1 N5 2.56(2) . ?
Tb2 O1 2.454(14) . ?
Tb2 O2 2.310(16) . ?
Tb2 O3 2.353(16) . ?
Tb2 O12 2.403(17) . ?
Tb2 O32 2.370(17) . ?
Tb2 O33 2.347(18) . ?
Tb2 N6 2.56(2) . ?
Tb2 N8 2.59(2) . ?
Tb3 O4 2.364(16) . ?
Tb3 O5 2.307(17) . ?
Tb3 O11 2.328(16) . ?
Tb3 O20 2.269(17) . ?
Tb3 O21 2.557(16) . ?
Tb3 O26 2.385(14) . ?
Tb3 N2 2.59(2) . ?
Tb3 N7 2.57(2) . ?
Tb4 O2 2.662(17) . ?
Tb4 O7 2.343(16) . ?
Tb4 O8 2.702(16) . ?
Tb4 O14 2.367(17) . ?
Tb4 O18 2.279(16) . ?
Tb4 N1 2.60(2) . ?
Tb4 O23 2.404(16) . ?
Tb4 O25 2.372(16) . ?
Tb4 C4 2.904(8) . ?
Tb4 N4 2.57(2) . ?
Cl1 O30 1.44(2) . ?
Cl1 O34 1.47(2) . ?
Cl1 O35 1.3800(3) . ?
Cl1 O36 1.44(2) . ?
Cl2 O37 1.41(4) . ?
Cl2 O38 1.36(3) . ?
Cl2 O39 1.40(3) . ?
Cl2 O40 1.37(3) . ?
O1 C1 1.21(2) . ?
O2 C4 1.28(3) . ?
O3 C56 1.28(3) . ?
O4 C5 1.29(2) . ?
O5 C63 1.27(2) . ?
O6 Tb1 2.425(17) 1_556 ?
O6 C15 1.26(3) . ?
O7 C81 1.32(3) . ?
O8 C2 1.44(2) . ?
O8 C119 1.41(3) . ?
O9 C33 1.43(2) . ?
O9 C88 1.42(3) . ?
O10 C40 1.42(2) . ?
O10 C80 1.44(3) . ?
O11 C10 1.27(3) . ?
O14 C15 1.25(2) . ?
O15 C36 1.25(2) . ?
O16 C10 1.25(2) . ?
O17 C12 1.42(3) . ?
O17 C92 1.41(3) . ?
O18 C74 1.27(2) . ?
N1 C17 1.33(3) . ?
N1 C23 1.39(2) . ?
O19 C63 1.28(3) . ?
O20 C36 1.23(3) . ?
O21 C55 1.42(3) . ?
O21 C101 1.50(2) . ?
O22 C19 1.42(2) . ?
O22 C133 1.42(3) . ?
O23 C4 1.23(3) . ?
O24 C24 1.43(3) . ?
O24 C100 1.46(2) . ?
O25 C56 1.26(3) . ?
O26 C1 1.30(2) . ?
O27 C5 1.25(2) . ?
O28 C25 1.45(2) . ?
O28 C135 1.40(3) . ?
O29 C32 1.44(2) . ?
O29 C112 1.42(3) . ?
C1 C101 1.5000(3) . ?
C2 C15 1.5000(3) . ?
C2 C89 1.5000(3) . ?
O31 C105 1.38(3) . ?
O31 C111 1.40(2) . ?
N2 C39 1.40(2) . ?
N2 C52 1.29(3) . ?
N3 C26 1.38(2) . ?
N3 C102 1.34(3) . ?
O32 C81 1.22(2) . ?
C3 C22 1.3800(3) . ?
C3 C57 1.3800(3) . ?
C4 C33 1.5000(3) . ?
O33 C74 1.25(2) . ?
C5 C19 1.5000(3) . ?
N4 C30 1.32(3) . ?
N4 C96 1.44(2) . ?
N5 C28 1.44(2) . ?
N5 C51 1.30(3) . ?
N6 C42 1.32(3) . ?
N6 C99 1.42(2) . ?
C6 C21 1.3800(3) . ?
C6 C23 1.3800(3) . ?
C6 C44 1.3800(3) . ?
C7 C31 1.3800(3) . ?
C7 C97 1.3800(3) . ?
C8 C60 1.3800(3) . ?
C8 C131 1.3800(3) . ?
C9 C18 1.3800(3) . ?
C9 C114 1.3800(3) . ?
C10 C12 1.5000(3) . ?
C11 C37 1.3800(3) . ?
C11 C85 1.3800(3) . ?
C12 C66 1.5000(3) . ?
C13 C91 1.3800(3) . ?
C13 C99 1.3800(3) . ?
C13 C108 1.3800(3) . ?
C14 C69 1.3800(3) . ?
C14 C84 1.3800(3) . ?
C16 N7 1.41(2) . ?
C16 C31 1.3800(3) . ?
C16 C39 1.3800(3) . ?
N7 C54 1.37(3) . ?
C17 C53 1.3800(3) . ?
C18 C35 1.3800(3) . ?
C18 C101 1.5000(3) . ?
C19 C20 1.5000(3) . ?
C20 C68 1.3800(3) . ?
C20 C77 1.3800(3) . ?
C21 C72 1.3800(3) . ?
C22 C27 1.3800(3) . ?
C22 C33 1.5000(3) . ?
C23 C96 1.3800(3) . ?
C25 C37 1.5000(3) . ?
C25 C81 1.5000(3) . ?
C26 C28 1.3800(3) . ?
C26 C48 1.3800(3) . ?
C27 C95 1.3800(3) . ?
C28 C59 1.3800(3) . ?
C29 C73 1.3800(3) . ?
C29 C86 1.3800(3) . ?
C30 C90 1.3800(3) . ?
C31 C58 1.3800(3) . ?
C32 C74 1.5000(3) . ?
C32 C94 1.5000(3) . ?
C34 C89 1.3800(3) . ?
C34 C103 1.3800(3) . ?
C35 C75 1.3800(3) . ?
C36 C111 1.5000(3) . ?
C37 C70 1.3800(3) . ?
N8 C45 1.40(2) . ?
N8 C65 1.34(3) . ?
C38 C42 1.3800(3) . ?
C38 C91 1.3800(3) . ?
C39 C43 1.3800(3) . ?
C40 C56 1.5000(3) . ?
C40 C69 1.5000(3) . ?
C41 C52 1.3800(3) . ?
C41 C87 1.3800(3) . ?
C43 C87 1.3800(3) . ?
C43 C97 1.3800(3) . ?
C44 C53 1.3800(3) . ?
C45 C86 1.3800(3) . ?
C45 C99 1.3800(3) . ?
C46 C94 1.3800(3) . ?
C46 C123 1.3800(3) . ?
C47 C93 1.3800(3) . ?
C47 C102 1.3800(3) . ?
C48 C93 1.3800(3) . ?
C48 C118 1.3800(3) . ?
C49 C57 1.3800(3) . ?
C49 C95 1.3800(3) . ?
C50 C66 1.3800(3) . ?
C50 C83 1.3800(3) . ?
C51 C120 1.3800(3) . ?
C54 C64 1.3800(3) . ?
C58 C64 1.3800(3) . ?
C59 C61 1.3800(3) . ?
C59 C67 1.3800(3) . ?
C60 C98 1.3800(3) . ?
C60 C100 1.5000(3) . ?
C61 C120 1.3800(3) . ?
C62 C78 1.3800(3) . ?
C62 C109 1.3800(3) . ?
C63 C100 1.5000(3) . ?
C65 C73 1.3800(3) . ?
C66 C136 1.3800(3) . ?
C67 C118 1.3800(3) . ?
C68 C115 1.3800(3) . ?
C69 C113 1.3800(3) . ?
C70 C122 1.3800(3) . ?
C71 C84 1.3800(3) . ?
C71 C117 1.3800(3) . ?
C72 C104 1.3800(3) . ?
C75 C106 1.3800(3) . ?
C76 C90 1.3800(3) . ?
C76 C104 1.3800(3) . ?
C77 C134 1.3800(3) . ?
C78 C130 1.3800(3) . ?
C79 C86 1.3800(3) . ?
C79 C108 1.3800(3) . ?
C82 C89 1.3800(3) . ?
C82 C128 1.3800(3) . ?
C83 C116 1.3800(3) . ?
C85 C126 1.3800(3) . ?
C94 C107 1.3800(3) . ?
C96 C104 1.3800(3) . ?
C98 C129 1.3800(3) . ?
C103 C110 1.3800(3) . ?
C106 C114 1.3800(3) . ?
C107 C137 1.3800(3) . ?
C109 C121 1.3800(3) . ?
C110 C128 1.3800(3) . ?
C111 C130 1.5000(3) . ?
C113 C117 1.3800(3) . ?
C115 C132 1.3800(3) . ?
C116 C124 1.3800(3) . ?
C121 C125 1.3800(3) . ?
C122 C126 1.3800(3) . ?
C123 C127 1.3800(3) . ?
C124 C136 1.3800(3) . ?
C125 C130 1.3800(3) . ?
C127 C137 1.3800(3) . ?
C129 C138 1.3800(3) . ?
C131 C138 1.3800(3) . ?
C132 C134 1.3800(3) . ?

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
O6 Tb1 N3 105.1(6) 1_554 . ?
O6 Tb1 N5 65.0(6) 1_554 . ?
O13 Tb1 O6 73.7(6) . 1_554 ?
O13 Tb1 O15 75.5(6) . . ?
O13 Tb1 O16 74.9(6) . . ?
O13 Tb1 N3 71.5(6) . . ?
O13 Tb1 N5 105.7(6) . . ?
O15 Tb1 O6 76.9(6) . 1_554 ?
O15 Tb1 N3 144.6(7) . . ?
O15 Tb1 N5 139.1(7) . . ?
O16 Tb1 O6 145.1(5) . 1_554 ?
O16 Tb1 O15 81.0(6) . . ?
O16 Tb1 N3 78.5(6) . . ?
O16 Tb1 N5 139.6(6) . . ?
O19 Tb1 O6 76.4(6) . 1_554 ?
O19 Tb1 O13 145.8(6) . . ?
O19 Tb1 O15 82.0(6) . . ?
O19 Tb1 O16 126.8(6) . . ?
O19 Tb1 N3 133.2(6) . . ?
O19 Tb1 N5 75.4(6) . . ?
O27 Tb1 O6 141.9(6) . 1_554 ?
O27 Tb1 O13 139.9(6) . . ?
O27 Tb1 O15 121.4(6) . . ?
O27 Tb1 O16 72.9(6) . . ?
O27 Tb1 O19 74.0(6) . . ?
O27 Tb1 N3 79.2(6) . . ?
O27 Tb1 N5 84.6(6) . . ?
N5 Tb1 N3 64.3(7) . . ?
O1 Tb2 N6 67.7(6) . . ?
O1 Tb2 N8 106.3(6) . . ?
O2 Tb2 O1 90.3(5) . . ?
O2 Tb2 O3 72.2(6) . . ?
O2 Tb2 O12 85.2(6) . . ?
O2 Tb2 O32 73.1(6) . . ?
O2 Tb2 O33 113.5(6) . . ?
O2 Tb2 N6 147.1(7) . . ?
O2 Tb2 N8 149.1(7) . . ?
O3 Tb2 O1 72.5(5) . . ?
O3 Tb2 O12 139.6(6) . . ?
O3 Tb2 O32 126.5(6) . . ?
O3 Tb2 N6 77.8(6) . . ?
O3 Tb2 N8 137.2(7) . . ?
O12 Tb2 O1 74.6(5) . . ?
O12 Tb2 N6 110.3(7) . . ?
O12 Tb2 N8 74.8(6) . . ?
O32 Tb2 O1 146.1(6) . . ?
O32 Tb2 O12 74.7(6) . . ?
O32 Tb2 N6 138.0(7) . . ?
O32 Tb2 N8 78.9(7) . . ?
O33 Tb2 O1 134.6(5) . . ?
O33 Tb2 O3 78.6(6) . . ?
O33 Tb2 O12 141.8(6) . . ?
O33 Tb2 O32 79.3(6) . . ?
O33 Tb2 N6 72.5(6) . . ?
O33 Tb2 N8 73.1(6) . . ?
N6 Tb2 N8 63.6(7) . . ?
O4 Tb3 O21 70.1(6) . . ?
O4 Tb3 O26 75.7(5) . . ?
O4 Tb3 N2 141.2(7) . . ?
O4 Tb3 N7 140.3(6) . . ?
O5 Tb3 O4 77.7(6) . . ?
O5 Tb3 O11 130.3(6) . . ?
O5 Tb3 O21 132.4(5) . . ?
O5 Tb3 O26 75.5(5) . . ?
O5 Tb3 N2 139.6(6) . . ?
O5 Tb3 N7 77.2(6) . . ?
O11 Tb3 O4 80.2(6) . . ?
O11 Tb3 O21 77.7(5) . . ?
O11 Tb3 O26 139.3(5) . . ?
O11 Tb3 N2 79.0(6) . . ?
O11 Tb3 N7 139.1(6) . . ?
O20 Tb3 O4 124.9(6) . . ?
O20 Tb3 O5 78.0(6) . . ?
O20 Tb3 O11 79.3(6) . . ?
O20 Tb3 O21 149.6(6) . . ?
O20 Tb3 O26 141.3(6) . . ?
O20 Tb3 N2 82.6(6) . . ?
O20 Tb3 N7 78.5(6) . . ?
O21 Tb3 N2 73.7(6) . . ?
O21 Tb3 N7 106.9(6) . . ?
O26 Tb3 O21 63.4(5) . . ?
O26 Tb3 N2 100.0(6) . . ?
O26 Tb3 N7 68.5(6) . . ?
N7 Tb3 N2 64.3(7) . . ?
O2 Tb4 O8 140.7(5) . . ?
O2 Tb4 C4 26.1(6) . . ?
O7 Tb4 O2 71.3(5) . . ?
O7 Tb4 O8 74.0(5) . . ?
O7 Tb4 O14 132.2(6) . . ?
O7 Tb4 N1 139.3(6) . . ?
O7 Tb4 O23 86.1(6) . . ?
O7 Tb4 O25 136.1(6) . . ?
O7 Tb4 C4 77.3(5) . . ?
O7 Tb4 N4 77.4(6) . . ?
O8 Tb4 C4 150.4(5) . . ?
O14 Tb4 O2 144.2(5) . . ?
O14 Tb4 O8 59.4(5) . . ?
O14 Tb4 N1 68.8(6) . . ?
O14 Tb4 O23 138.6(6) . . ?
O14 Tb4 O25 76.6(6) . . ?
O14 Tb4 C4 150.1(5) . . ?
O14 Tb4 N4 98.4(6) . . ?
O18 Tb4 O2 78.0(6) . . ?
O18 Tb4 O7 76.1(6) . . ?
O18 Tb4 O8 76.1(6) . . ?
O18 Tb4 O14 82.7(6) . . ?
O18 Tb4 N1 144.3(6) . . ?
O18 Tb4 O23 128.6(6) . . ?
O18 Tb4 O25 76.6(6) . . ?
O18 Tb4 C4 104.2(6) . . ?
O18 Tb4 N4 144.5(7) . . ?
N1 Tb4 O2 113.2(6) . . ?
N1 Tb4 O8 105.1(6) . . ?
N1 Tb4 C4 91.7(6) . . ?
O23 Tb4 O2 50.6(5) . . ?
O23 Tb4 O8 143.7(5) . . ?
O23 Tb4 N1 71.0(6) . . ?
O23 Tb4 C4 24.5(6) . . ?
O23 Tb4 N4 72.0(6) . . ?
O25 Tb4 O2 69.8(6) . . ?
O25 Tb4 O8 130.3(6) . . ?
O25 Tb4 N1 76.2(6) . . ?
O25 Tb4 O23 84.8(6) . . ?
O25 Tb4 C4 76.9(6) . . ?
O25 Tb4 N4 138.5(6) . . ?
N4 Tb4 O2 114.8(6) . . ?
N4 Tb4 O8 74.2(6) . . ?
N4 Tb4 N1 63.9(7) . . ?
N4 Tb4 C4 92.5(6) . . ?
O30 Cl1 O34 109.3(13) . . ?
O30 Cl1 O36 111.0(14) . . ?
O35 Cl1 O30 108.9(14) . . ?
O35 Cl1 O34 110.6(14) . . ?
O35 Cl1 O36 108.4(13) . . ?
O36 Cl1 O34 108.7(13) . . ?
O38 Cl2 O37 107(2) . . ?
O38 Cl2 O39 112.4(19) . . ?
O38 Cl2 O40 117.6(19) . . ?
O39 Cl2 O37 95(2) . . ?
O40 Cl2 O37 101.0(18) . . ?
O40 Cl2 O39 118.9(19) . . ?
C1 O1 Tb2 133.8(11) . . ?
Tb2 O2 Tb4 113.6(6) . . ?
C4 O2 Tb2 158.8(12) . . ?
C4 O2 Tb4 87.5(10) . . ?
C56 O3 Tb2 143.2(13) . . ?
C5 O4 Tb3 112.9(11) . . ?
C63 O5 Tb3 137.4(13) . . ?
C15 O6 Tb1 140.5(12) . 1_556 ?
C81 O7 Tb4 134.5(12) . . ?
C2 O8 Tb4 119.3(9) . . ?
C119 O8 Tb4 126.2(14) . . ?
C119 O8 C2 114.5(16) . . ?
C88 O9 C33 110.7(16) . . ?
C40 O10 C80 116.4(17) . . ?
C10 O11 Tb3 142.9(12) . . ?
C15 O14 Tb4 135.7(13) . . ?
C36 O15 Tb1 112.4(12) . . ?
C10 O16 Tb1 137.4(13) . . ?
C92 O17 C12 114.2(18) . . ?
C74 O18 Tb4 175.4(17) . . ?
C17 N1 Tb4 123.2(13) . . ?
C17 N1 C23 117.4(15) . . ?
C23 N1 Tb4 119.3(12) . . ?
C63 O19 Tb1 144.9(12) . . ?
C36 O20 Tb3 176.8(18) . . ?
C55 O21 Tb3 127.9(13) . . ?
C55 O21 C101 111.6(15) . . ?
C101 O21 Tb3 118.9(9) . . ?
C19 O22 C133 112.3(17) . . ?
C4 O23 Tb4 101.3(11) . . ?
C24 O24 C100 111.6(16) . . ?
C56 O25 Tb4 135.2(13) . . ?
C1 O26 Tb3 128.5(11) . . ?
C5 O27 Tb1 175.3(16) . . ?
C135 O28 C25 115.9(18) . . ?
C112 O29 C32 114.5(17) . . ?
O1 C1 O26 128.8(11) . . ?
O1 C1 C101 115.9(15) . . ?
O26 C1 C101 114.5(14) . . ?
O8 C2 C15 108.1(13) . . ?
O8 C2 C89 110.1(11) . . ?
C89 C2 C15 113.0(10) . . ?
C105 O31 C111 112.7(19) . . ?
C39 N2 Tb3 118.0(12) . . ?
C52 N2 Tb3 122.8(13) . . ?
C52 N2 C39 119.0(16) . . ?
C26 N3 Tb1 118.9(13) . . ?
C102 N3 Tb1 121.9(13) . . ?
C102 N3 C26 119.2(16) . . ?
C81 O32 Tb2 144.8(14) . . ?
C57 C3 C22 121.9(10) . . ?
O2 C4 Tb4 66.3(8) . . ?
O2 C4 C33 118.5(18) . . ?
O23 C4 Tb4 54.3(8) . . ?
O23 C4 O2 120.5(12) . . ?
O23 C4 C33 120.9(18) . . ?
C33 C4 Tb4 175.0(15) . . ?
C74 O33 Tb2 115.1(12) . . ?
O4 C5 C19 115.5(15) . . ?
O27 C5 O4 120.1(12) . . ?
O27 C5 C19 124.2(15) . . ?
C30 N4 Tb4 124.4(13) . . ?
C30 N4 C96 116.9(16) . . ?
C96 N4 Tb4 118.5(12) . . ?
C28 N5 Tb1 119.1(12) . . ?
C51 N5 Tb1 124.5(14) . . ?
C51 N5 C28 116.4(16) . . ?
C42 N6 Tb2 123.5(13) . . ?
C42 N6 C99 116.2(16) . . ?
C99 N6 Tb2 120.3(13) . . ?
C21 C6 C23 119.8(7) . . ?
C44 C6 C21 121.3(6) . . ?
C44 C6 C23 118.9(7) . . ?
C97 C7 C31 120.0(8) . . ?
C60 C8 C131 120.6(9) . . ?
C114 C9 C18 122.7(10) . . ?
O11 C10 C12 115.6(17) . . ?
O16 C10 O11 123.0(12) . . ?
O16 C10 C12 121.4(17) . . ?
C85 C11 C37 121.1(10) . . ?
O17 C12 C10 109.6(16) . . ?
O17 C12 C66 109.7(14) . . ?
C10 C12 C66 111.0(8) . . ?
C99 C13 C91 118.8(7) . . ?
C99 C13 C108 118.5(8) . . ?
C108 C13 C91 122.6(7) . . ?
C69 C14 C84 120.5(10) . . ?
O6 C15 C2 118.0(16) . . ?
O14 C15 O6 125.4(13) . . ?
O14 C15 C2 116.6(16) . . ?
C31 C16 N7 121.7(10) . . ?
C39 C16 N7 119.0(10) . . ?
C39 C16 C31 119.4(8) . . ?
C16 N7 Tb3 118.2(12) . . ?
C54 N7 Tb3 123.6(12) . . ?
C54 N7 C16 118.0(15) . . ?
N1 C17 C53 124.7(15) . . ?
C9 C18 C101 119.5(8) . . ?
C35 C18 C9 117.0(8) . . ?
C35 C18 C101 123.5(8) . . ?
O22 C19 C5 107.2(13) . . ?
O22 C19 C20 116.3(12) . . ?
C20 C19 C5 109.5(13) . . ?
C68 C20 C19 121.6(9) . . ?
C68 C20 C77 118.6(7) . . ?
C77 C20 C19 119.7(9) . . ?
C6 C21 C72 118.9(8) . . ?
C3 C22 C27 116.4(8) . . ?
C3 C22 C33 121.2(9) . . ?
C27 C22 C33 122.2(10) . . ?
C6 C23 N1 121.1(10) . . ?
C96 C23 N1 118.7(10) . . ?
C96 C23 C6 120.3(8) . . ?
O28 C25 C37 113.9(14) . . ?
O28 C25 C81 108.0(14) . . ?
C37 C25 C81 115.5(11) . . ?
C28 C26 N3 120.1(11) . . ?
C28 C26 C48 119.4(8) . . ?
C48 C26 N3 120.4(11) . . ?
C95 C27 C22 123.7(10) . . ?
C26 C28 N5 117.5(10) . . ?
C59 C28 N5 120.9(10) . . ?
C59 C28 C26 121.6(8) . . ?
C73 C29 C86 121.6(10) . . ?
N4 C30 C90 125.1(16) . . ?
C16 C31 C7 120.0(7) . . ?
C58 C31 C7 121.8(6) . . ?
C58 C31 C16 118.2(7) . . ?
O29 C32 C74 110.7(14) . . ?
O29 C32 C94 110.9(12) . . ?
C74 C32 C94 112.3(12) . . ?
O9 C33 C4 112.4(15) . . ?
O9 C33 C22 106.7(13) . . ?
C22 C33 C4 111.0(9) . . ?
C89 C34 C103 119.7(10) . . ?
C18 C35 C75 120.8(10) . . ?
O15 C36 C111 119.0(16) . . ?
O20 C36 O15 124.1(13) . . ?
O20 C36 C111 116.8(16) . . ?
C11 C37 C25 121.0(9) . . ?
C70 C37 C11 118.6(8) . . ?
C70 C37 C25 120.4(8) . . ?
C45 N8 Tb2 119.8(13) . . ?
C65 N8 Tb2 121.0(13) . . ?
C65 N8 C45 119.0(16) . . ?
C91 C38 C42 116.1(11) . . ?
C16 C39 N2 119.1(10) . . ?
C43 C39 N2 119.8(11) . . ?
C43 C39 C16 121.1(8) . . ?
O10 C40 C56 109.2(12) . . ?
O10 C40 C69 111.2(11) . . ?
C56 C40 C69 112.7(11) . . ?
C52 C41 C87 118.9(11) . . ?
N6 C42 C38 126.2(15) . . ?
C39 C43 C87 119.8(7) . . ?
C39 C43 C97 118.9(8) . . ?
C97 C43 C87 121.3(6) . . ?
C6 C44 C53 121.0(9) . . ?
C86 C45 N8 120.7(11) . . ?
C99 C45 N8 118.2(11) . . ?
C99 C45 C86 121.0(8) . . ?
C94 C46 C123 120.3(9) . . ?
C93 C47 C102 117.6(11) . . ?
C26 C48 C93 118.8(7) . . ?
C118 C48 C26 118.5(7) . . ?
C118 C48 C93 122.8(6) . . ?
C95 C49 C57 120.2(11) . . ?
C83 C50 C66 121.5(10) . . ?
N5 C51 C120 126.1(14) . . ?
N2 C52 C41 123.5(15) . . ?
C17 C53 C44 116.8(11) . . ?
N7 C54 C64 120.8(15) . . ?
O3 C56 C40 115.1(16) . . ?
O25 C56 O3 127.2(13) . . ?
O25 C56 C40 117.5(17) . . ?
C3 C57 C49 119.7(11) . . ?
C64 C58 C31 121.0(9) . . ?
C28 C59 C61 118.0(7) . . ?
C28 C59 C67 119.4(7) . . ?
C61 C59 C67 122.5(6) . . ?
C8 C60 C98 117.9(9) . . ?
C8 C60 C100 120.2(8) . . ?
C98 C60 C100 121.8(7) . . ?
C59 C61 C120 122.1(9) . . ?
C78 C62 C109 119.1(11) . . ?
O5 C63 O19 124.5(13) . . ?
O5 C63 C100 121.5(16) . . ?
O19 C63 C100 114.0(14) . . ?
C58 C64 C54 120.2(11) . . ?
N8 C65 C73 122.0(15) . . ?
C50 C66 C12 120.2(10) . . ?
C136 C66 C12 122.0(10) . . ?
C136 C66 C50 117.8(8) . . ?
C118 C67 C59 118.5(8) . . ?
C20 C68 C115 119.9(9) . . ?
C14 C69 C40 118.9(8) . . ?
C14 C69 C113 118.9(9) . . ?
C113 C69 C40 122.1(9) . . ?
C122 C70 C37 120.7(10) . . ?
C84 C71 C117 121.0(11) . . ?
C104 C72 C21 122.2(8) . . ?
C29 C73 C65 118.3(11) . . ?
O18 C74 C32 118.9(16) . . ?
O33 C74 O18 122.1(13) . . ?
O33 C74 C32 119.0(17) . . ?
C106 C75 C35 121.6(11) . . ?
C90 C76 C104 120.9(9) . . ?
C134 C77 C20 121.7(9) . . ?
C62 C78 C130 123.1(10) . . ?
C108 C79 C86 122.5(9) . . ?
O7 C81 C25 113.2(15) . . ?
O32 C81 O7 125.8(13) . . ?
O32 C81 C25 120.9(17) . . ?
C89 C82 C128 120.8(10) . . ?
C50 C83 C116 120.2(11) . . ?
C71 C84 C14 119.4(11) . . ?
C126 C85 C11 119.9(11) . . ?
C45 C86 C29 118.2(7) . . ?
C45 C86 C79 117.1(8) . . ?
C79 C86 C29 124.6(7) . . ?
C41 C87 C43 119.0(9) . . ?
C34 C89 C2 117.7(8) . . ?
C82 C89 C2 122.6(7) . . ?
C82 C89 C34 119.6(8) . . ?
C76 C90 C30 117.6(12) . . ?
C13 C91 C38 121.8(9) . . ?
C47 C93 C48 121.4(9) . . ?
C46 C94 C32 123.2(7) . . ?
C46 C94 C107 118.2(8) . . ?
C107 C94 C32 118.4(7) . . ?
C27 C95 C49 117.9(11) . . ?
C23 C96 N4 118.8(10) . . ?
C104 C96 N4 120.3(11) . . ?
C104 C96 C23 120.8(8) . . ?
C7 C97 C43 120.4(8) . . ?
C129 C98 C60 122.5(10) . . ?
C13 C99 N6 120.9(11) . . ?
C13 C99 C45 121.1(8) . . ?
C45 C99 N6 118.0(11) . . ?
O24 C100 C60 112.7(10) . . ?
O24 C100 C63 108.7(12) . . ?
C63 C100 C60 110.5(12) . . ?
O21 C101 C1 109.6(12) . . ?
O21 C101 C18 109.1(11) . . ?
C1 C101 C18 115.7(10) . . ?
N3 C102 C47 122.6(16) . . ?
C110 C103 C34 120.6(10) . . ?
C76 C104 C72 122.8(7) . . ?
C96 C104 C72 117.9(8) . . ?
C96 C104 C76 119.2(7) . . ?
C75 C106 C114 118.0(10) . . ?
C94 C107 C137 122.1(9) . . ?
C79 C108 C13 119.6(8) . . ?
C121 C109 C62 119.9(11) . . ?
C103 C110 C128 119.7(10) . . ?
O31 C111 C36 114.0(14) . . ?
O31 C111 C130 110.7(11) . . ?
C130 C111 C36 113.2(12) . . ?
C117 C113 C69 121.5(10) . . ?
C9 C114 C106 119.8(10) . . ?
C132 C115 C68 121.2(10) . . ?
C124 C116 C83 118.6(11) . . ?
C113 C117 C71 118.4(11) . . ?
C48 C118 C67 122.6(9) . . ?
C51 C120 C61 116.5(10) . . ?
C125 C121 C109 118.7(11) . . ?
C70 C122 C126 120.3(11) . . ?
C46 C123 C127 120.7(10) . . ?
C116 C124 C136 120.7(11) . . ?
C121 C125 C130 123.5(10) . . ?
C85 C126 C122 119.4(11) . . ?
C123 C127 C137 119.6(11) . . ?
C110 C128 C82 119.6(11) . . ?
C98 C129 C138 118.5(10) . . ?
C78 C130 C111 122.9(8) . . ?
C125 C130 C78 115.5(8) . . ?
C125 C130 C111 121.6(7) . . ?
C8 C131 C138 120.2(11) . . ?
C115 C132 C134 119.2(11) . . ?
C77 C134 C132 119.4(10) . . ?
C66 C136 C124 121.0(10) . . ?
C107 C137 C127 119.0(11) . . ?
C129 C138 C131 120.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O6 C15 O14 -2(4) 1_556 . . . ?
Tb1 O6 C15 C2 178.3(12) 1_556 . . . ?
Tb1 O15 C36 O20 2(3) . . . . ?
Tb1 O15 C36 C111 178.0(14) . . . . ?
Tb1 O16 C10 O11 -38(3) . . . . ?
Tb1 O16 C10 C12 139.5(15) . . . . ?
Tb1 O19 C63 O5 11(4) . . . . ?
Tb1 O19 C63 C100 -168.1(15) . . . . ?
Tb1 N3 C26 C28 2(3) . . . . ?
Tb1 N3 C26 C48 -179.6(14) . . . . ?
Tb1 N3 C102 C47 177.2(17) . . . . ?
Tb1 N5 C28 C26 0(2) . . . . ?
Tb1 N5 C28 C59 -178.8(14) . . . . ?
Tb1 N5 C51 C120 -179.2(17) . . . . ?
Tb2 O1 C1 O26 3(3) . . . . ?
Tb2 O1 C1 C101 171.0(9) . . . . ?
Tb2 O2 C4 Tb4 -174(4) . . . . ?
Tb2 O2 C4 O23 -176(3) . . . . ?
Tb2 O2 C4 C33 7(5) . . . . ?
Tb2 O3 C56 O25 -10(4) . . . . ?
Tb2 O3 C56 C40 163.9(15) . . . . ?
Tb2 O32 C81 O7 -8(5) . . . . ?
Tb2 O32 C81 C25 175.7(17) . . . . ?
Tb2 O33 C74 O18 -8(3) . . . . ?
Tb2 O33 C74 C32 171.1(13) . . . . ?
Tb2 N6 C42 C38 -179.8(16) . . . . ?
Tb2 N6 C99 C13 -178.8(12) . . . . ?
Tb2 N6 C99 C45 4(2) . . . . ?
Tb2 N8 C45 C86 179.4(11) . . . . ?
Tb2 N8 C45 C99 1(2) . . . . ?
Tb2 N8 C65 C73 -179.7(14) . . . . ?
Tb3 O4 C5 O27 -3(3) . . . . ?
Tb3 O4 C5 C19 172.6(13) . . . . ?
Tb3 O5 C63 O19 16(4) . . . . ?
Tb3 O5 C63 C100 -164.9(12) . . . . ?
Tb3 O11 C10 O16 13(4) . . . . ?
Tb3 O11 C10 C12 -165.0(15) . . . . ?
Tb3 O21 C101 C1 10.8(15) . . . . ?
Tb3 O21 C101 C18 -116.8(9) . . . . ?
Tb3 O26 C1 O1 -163.5(16) . . . . ?
Tb3 O26 C1 C101 28(2) . . . . ?
Tb3 N2 C39 C16 -10(2) . . . . ?
Tb3 N2 C39 C43 172.1(13) . . . . ?
Tb3 N2 C52 C41 -172.7(16) . . . . ?
Tb3 N7 C54 C64 175.3(15) . . . . ?
Tb4 O2 C4 O23 -2.2(18) . . . . ?
Tb4 O2 C4 C33 -178.5(12) . . . . ?
Tb4 O7 C81 O32 24(4) . . . . ?
Tb4 O7 C81 C25 -158.8(13) . . . . ?
Tb4 O8 C2 C15 10.0(16) . . . . ?
Tb4 O8 C2 C89 -113.9(9) . . . . ?
Tb4 O14 C15 O6 -173.4(16) . . . . ?
Tb4 O14 C15 C2 7(3) . . . . ?
Tb4 N1 C17 C53 172.5(12) . . . . ?
Tb4 N1 C23 C6 -173.6(10) . . . . ?
Tb4 N1 C23 C96 6(2) . . . . ?
Tb4 O23 C4 O2 2(2) . . . . ?
Tb4 O23 C4 C33 178.7(11) . . . . ?
Tb4 O25 C56 O3 -11(4) . . . . ?
Tb4 O25 C56 C40 175.0(12) . . . . ?
Tb4 N4 C30 C90 -177.0(15) . . . . ?
Tb4 N4 C96 C23 -8(2) . . . . ?
Tb4 N4 C96 C104 175.8(11) . . . . ?
O1 C1 C101 O21 167.5(16) . . . . ?
O1 C1 C101 C18 -69(2) . . . . ?
O2 C4 C33 O9 136.0(18) . . . . ?
O2 C4 C33 C22 -105(2) . . . . ?
O4 C5 C19 O22 167.1(19) . . . . ?
O4 C5 C19 C20 -66(2) . . . . ?
O5 C63 C100 O24 -16(3) . . . . ?
O5 C63 C100 C60 108(2) . . . . ?
O8 C2 C15 O6 169.8(18) . . . . ?
O8 C2 C15 O14 -10(2) . . . . ?
O8 C2 C89 C34 70.8(15) . . . . ?
O8 C2 C89 C82 -106.2(15) . . . . ?
O10 C40 C56 O3 144.5(18) . . . . ?
O10 C40 C56 O25 -41(2) . . . . ?
O10 C40 C69 C14 -157.7(12) . . . . ?
O10 C40 C69 C113 26.3(17) . . . . ?
O11 C10 C12 O17 -179.5(16) . . . . ?
O11 C10 C12 C66 -58(2) . . . . ?
O15 C36 C111 O31 136(2) . . . . ?
O15 C36 C111 C130 -96(3) . . . . ?
O16 C10 C12 O17 2(2) . . . . ?
O16 C10 C12 C66 123.7(18) . . . . ?
O17 C12 C66 C50 62.0(14) . . . . ?
O17 C12 C66 C136 -119.8(15) . . . . ?
N1 C17 C53 C44 4(3) . . . . ?
N1 C23 C96 N4 1(2) . . . . ?
N1 C23 C96 C104 177.3(16) . . . . ?
O19 C63 C100 O24 163.3(17) . . . . ?
O19 C63 C100 C60 -73(2) . . . . ?
O20 C36 C111 O31 -48(3) . . . . ?
O20 C36 C111 C130 80(2) . . . . ?
O22 C19 C20 C68 23(2) . . . . ?
O22 C19 C20 C77 -157.6(17) . . . . ?
O23 C4 C33 O9 -40(2) . . . . ?
O23 C4 C33 C22 79(2) . . . . ?
O26 C1 C101 O21 -22(2) . . . . ?
O26 C1 C101 C18 101.4(18) . . . . ?
O27 C5 C19 O22 -18(3) . . . . ?
O27 C5 C19 C20 109(2) . . . . ?
O28 C25 C37 C11 74.9(15) . . . . ?
O28 C25 C37 C70 -107.0(16) . . . . ?
O28 C25 C81 O7 -167.5(17) . . . . ?
O28 C25 C81 O32 9(3) . . . . ?
O29 C32 C74 O18 136(2) . . . . ?
O29 C32 C74 O33 -43(2) . . . . ?
O29 C32 C94 C46 120.4(16) . . . . ?
O29 C32 C94 C107 -54.5(18) . . . . ?
O31 C111 C130 C78 173.8(14) . . . . ?
O31 C111 C130 C125 -4(2) . . . . ?
N2 C39 C43 C87 1(3) . . . . ?
N2 C39 C43 C97 -178.6(17) . . . . ?
N3 C26 C28 N5 -2(3) . . . . ?
N3 C26 C28 C59 177.4(19) . . . . ?
N3 C26 C48 C93 2(3) . . . . ?
N3 C26 C48 C118 -177.8(19) . . . . ?
C3 C22 C27 C95 1.4(17) . . . . ?
C3 C22 C33 O9 -110.9(15) . . . . ?
C3 C22 C33 C4 126.3(16) . . . . ?
C5 C19 C20 C68 -98.6(19) . . . . ?
C5 C19 C20 C77 81(2) . . . . ?
N4 C30 C90 C76 3(3) . . . . ?
N4 C96 C104 C72 179.9(15) . . . . ?
N4 C96 C104 C76 0(2) . . . . ?
N5 C28 C59 C61 -3(3) . . . . ?
N5 C28 C59 C67 179.7(19) . . . . ?
N5 C51 C120 C61 -1(3) . . . . ?
C6 C21 C72 C104 -1(2) . . . . ?
C6 C23 C96 N4 -178.9(15) . . . . ?
C6 C23 C96 C104 -3(2) . . . . ?
C6 C44 C53 C17 -2(2) . . . . ?
C7 C31 C58 C64 -178(2) . . . . ?
C8 C60 C98 C129 -2(2) . . . . ?
C8 C60 C100 O24 -168.0(14) . . . . ?
C8 C60 C100 C63 70.1(18) . . . . ?
C8 C131 C138 C129 1(3) . . . . ?
C9 C18 C35 C75 -3(2) . . . . ?
C9 C18 C101 O21 69.2(14) . . . . ?
C9 C18 C101 C1 -54.9(19) . . . . ?
C10 C12 C66 C50 -59(2) . . . . ?
C10 C12 C66 C136 118.9(17) . . . . ?
C11 C37 C70 C122 0.4(19) . . . . ?
C11 C85 C126 C122 1(2) . . . . ?
C12 C66 C136 C124 179.5(11) . . . . ?
C14 C69 C113 C117 3.8(19) . . . . ?
C15 C2 C89 C34 -50.2(19) . . . . ?
C15 C2 C89 C82 132.8(15) . . . . ?
C16 N7 C54 C64 0(3) . . . . ?
C16 C31 C58 C64 4(3) . . . . ?
C16 C39 C43 C87 -176.7(16) . . . . ?
C16 C39 C43 C97 4(3) . . . . ?
N7 C16 C31 C7 177.2(18) . . . . ?
N7 C16 C31 C58 -5(3) . . . . ?
N7 C16 C39 N2 2(3) . . . . ?
N7 C16 C39 C43 179.1(18) . . . . ?
N7 C54 C64 C58 -1(3) . . . . ?
C17 N1 C23 C6 4(3) . . . . ?
C17 N1 C23 C96 -176.4(16) . . . . ?
C18 C9 C114 C106 -1(2) . . . . ?
C18 C35 C75 C106 4(2) . . . . ?
C19 C20 C68 C115 177.9(16) . . . . ?
C19 C20 C77 C134 -179.2(16) . . . . ?
C20 C68 C115 C132 1(3) . . . . ?
C20 C77 C134 C132 1(3) . . . . ?
C21 C6 C23 N1 179.5(16) . . . . ?
C21 C6 C23 C96 0(2) . . . . ?
C21 C6 C44 C53 179.7(15) . . . . ?
C21 C72 C104 C76 178.1(13) . . . . ?
C21 C72 C104 C96 -2(2) . . . . ?
C22 C3 C57 C49 -3.3(19) . . . . ?
C22 C27 C95 C49 0.8(19) . . . . ?
C23 N1 C17 C53 -5(3) . . . . ?
C23 C6 C21 C72 2(2) . . . . ?
C23 C6 C44 C53 1(2) . . . . ?
C23 C96 C104 C72 4(2) . . . . ?
C23 C96 C104 C76 -176.1(14) . . . . ?
C24 O24 C100 C60 80.7(19) . . . . ?
C24 O24 C100 C63 -156.4(18) . . . . ?
C25 C37 C70 C122 -177.7(13) . . . . ?
C26 N3 C102 C47 -2(3) . . . . ?
C26 C28 C59 C61 178.4(18) . . . . ?
C26 C28 C59 C67 1(3) . . . . ?
C26 C48 C93 C47 -2(3) . . . . ?
C26 C48 C118 C67 0(3) . . . . ?
C27 C22 C33 O9 63.0(13) . . . . ?
C27 C22 C33 C4 -60(2) . . . . ?
C28 N5 C51 C120 0(3) . . . . ?
C28 C26 C48 C93 -179.4(18) . . . . ?
C28 C26 C48 C118 0(3) . . . . ?
C28 C59 C61 C120 2(3) . . . . ?
C28 C59 C67 C118 0(3) . . . . ?
C30 N4 C96 C23 176.5(18) . . . . ?
C30 N4 C96 C104 0(3) . . . . ?
C31 C7 C97 C43 1(3) . . . . ?
C31 C16 N7 Tb3 -172.8(13) . . . . ?
C31 C16 N7 C54 3(3) . . . . ?
C31 C16 C39 N2 -177.5(18) . . . . ?
C31 C16 C39 C43 0(3) . . . . ?
C31 C58 C64 C54 -1(3) . . . . ?
C32 C94 C107 C137 177.7(15) . . . . ?
C33 C22 C27 C95 -172.9(12) . . . . ?
C34 C103 C110 C128 -2(2) . . . . ?
C35 C18 C101 O21 -110.4(14) . . . . ?
C35 C18 C101 C1 125.5(15) . . . . ?
C35 C75 C106 C114 -3(2) . . . . ?
C36 C111 C130 C78 44(2) . . . . ?
C36 C111 C130 C125 -133.6(16) . . . . ?
C37 C11 C85 C126 -1(2) . . . . ?
C37 C25 C81 O7 -39(3) . . . . ?
C37 C25 C81 O32 138(2) . . . . ?
C37 C70 C122 C126 0(2) . . . . ?
N8 C45 C86 C29 3(2) . . . . ?
N8 C45 C86 C79 -176.3(16) . . . . ?
N8 C45 C99 N6 -3(2) . . . . ?
N8 C45 C99 C13 179.6(16) . . . . ?
N8 C65 C73 C29 -2(3) . . . . ?
C39 N2 C52 C41 2(3) . . . . ?
C39 C16 N7 Tb3 8(2) . . . . ?
C39 C16 N7 C54 -176.5(19) . . . . ?
C39 C16 C31 C7 -4(3) . . . . ?
C39 C16 C31 C58 174.6(18) . . . . ?
C39 C43 C87 C41 2(2) . . . . ?
C39 C43 C97 C7 -4(3) . . . . ?
C40 C69 C113 C117 179.8(11) . . . . ?
C42 N6 C99 C13 3(3) . . . . ?
C42 N6 C99 C45 -174.7(18) . . . . ?
C42 C38 C91 C13 -3(2) . . . . ?
C44 C6 C21 C72 -175.9(14) . . . . ?
C44 C6 C23 N1 -2(2) . . . . ?
C44 C6 C23 C96 178.0(14) . . . . ?
C45 N8 C65 C73 4(3) . . . . ?
C46 C94 C107 C137 3(2) . . . . ?
C46 C123 C127 C137 2(3) . . . . ?
C48 C26 C28 N5 -179.8(18) . . . . ?
C48 C26 C28 C59 -1(3) . . . . ?
C50 C66 C136 C124 -2.3(16) . . . . ?
C50 C83 C116 C124 1.4(18) . . . . ?
C51 N5 C28 C26 -179.5(19) . . . . ?
C51 N5 C28 C59 2(3) . . . . ?
C52 N2 C39 C16 175(2) . . . . ?
C52 N2 C39 C43 -2(3) . . . . ?
C52 C41 C87 C43 -3(3) . . . . ?
C55 O21 C101 C1 -155.8(17) . . . . ?
C55 O21 C101 C18 76.6(18) . . . . ?
C56 C40 C69 C14 79.3(17) . . . . ?
C56 C40 C69 C113 -96.7(16) . . . . ?
C57 C3 C22 C27 -0.1(17) . . . . ?
C57 C3 C22 C33 174.2(12) . . . . ?
C57 C49 C95 C27 -4.3(19) . . . . ?
C59 C61 C120 C51 0(3) . . . . ?
C59 C67 C118 C48 0(3) . . . . ?
C60 C8 C131 C138 -4(2) . . . . ?
C60 C98 C129 C138 0(2) . . . . ?
C61 C59 C67 C118 -177.8(18) . . . . ?
C62 C78 C130 C111 178.5(14) . . . . ?
C62 C78 C130 C125 -3(2) . . . . ?
C62 C109 C121 C125 -3(2) . . . . ?
C65 N8 C45 C86 -4(3) . . . . ?
C65 N8 C45 C99 177.2(17) . . . . ?
C66 C50 C83 C116 -3.9(18) . . . . ?
C67 C59 C61 C120 179(2) . . . . ?
C68 C20 C77 C134 0(3) . . . . ?
C68 C115 C132 C134 0(3) . . . . ?
C69 C14 C84 C71 -1.6(19) . . . . ?
C69 C40 C56 O3 -91(2) . . . . ?
C69 C40 C56 O25 83(2) . . . . ?
C69 C113 C117 C71 -1(2) . . . . ?
C70 C122 C126 C85 0(2) . . . . ?
C73 C29 C86 C45 -1(2) . . . . ?
C73 C29 C86 C79 178.1(17) . . . . ?
C74 C32 C94 C46 -4(2) . . . . ?
C74 C32 C94 C107 -178.8(15) . . . . ?
C75 C106 C114 C9 2(2) . . . . ?
C77 C20 C68 C115 -2(3) . . . . ?
C78 C62 C109 C121 0(2) . . . . ?
C80 O10 C40 C56 -163(2) . . . . ?
C80 O10 C40 C69 72(2) . . . . ?
C81 C25 C37 C11 -51(2) . . . . ?
C81 C25 C37 C70 127.1(16) . . . . ?
C83 C50 C66 C12 -177.5(12) . . . . ?
C83 C50 C66 C136 4.3(17) . . . . ?
C83 C116 C124 C136 0.6(17) . . . . ?
C84 C14 C69 C40 -178.7(11) . . . . ?
C84 C14 C69 C113 -2.5(18) . . . . ?
C84 C71 C117 C113 -3(2) . . . . ?
C85 C11 C37 C25 178.3(13) . . . . ?
C85 C11 C37 C70 0.2(19) . . . . ?
C86 C29 C73 C65 0(3) . . . . ?
C86 C45 C99 N6 178.4(16) . . . . ?
C86 C45 C99 C13 1(2) . . . . ?
C86 C79 C108 C13 2(2) . . . . ?
C87 C41 C52 N2 1(3) . . . . ?
C87 C43 C97 C7 176.5(16) . . . . ?
C88 O9 C33 C4 -63(2) . . . . ?
C88 O9 C33 C22 175.5(16) . . . . ?
C89 C2 C15 O6 -68(2) . . . . ?
C89 C2 C15 O14 112(2) . . . . ?
C89 C34 C103 C110 1(2) . . . . ?
C89 C82 C128 C110 1(2) . . . . ?
C90 C76 C104 C72 -178.7(13) . . . . ?
C90 C76 C104 C96 1(2) . . . . ?
C91 C13 C99 N6 -4(2) . . . . ?
C91 C13 C99 C45 173.2(14) . . . . ?
C91 C13 C108 C79 -174.4(14) . . . . ?
C91 C38 C42 N6 1(3) . . . . ?
C92 O17 C12 C10 -165.3(19) . . . . ?
C92 O17 C12 C66 73(2) . . . . ?
C93 C47 C102 N3 2(3) . . . . ?
C93 C48 C118 C67 179.7(19) . . . . ?
C94 C32 C74 O18 -99(2) . . . . ?
C94 C32 C74 O33 82(2) . . . . ?
C94 C46 C123 C127 -2(2) . . . . ?
C94 C107 C137 C127 -2(3) . . . . ?
C95 C49 C57 C3 5.6(19) . . . . ?
C96 N4 C30 C90 -2(3) . . . . ?
C97 C7 C31 C16 3(3) . . . . ?
C97 C7 C31 C58 -174.8(18) . . . . ?
C97 C43 C87 C41 -178.9(16) . . . . ?
C98 C60 C100 O24 9.3(18) . . . . ?
C98 C60 C100 C63 -112.6(16) . . . . ?
C98 C129 C138 C131 1(3) . . . . ?
C99 N6 C42 C38 -1(3) . . . . ?
C99 C13 C91 C38 4(2) . . . . ?
C99 C13 C108 C79 2(2) . . . . ?
C99 C45 C86 C29 -178.8(15) . . . . ?
C99 C45 C86 C79 2(2) . . . . ?
C100 C60 C98 C129 -179.8(13) . . . . ?
C101 C18 C35 C75 176.7(13) . . . . ?
C102 N3 C26 C28 -179(2) . . . . ?
C102 N3 C26 C48 0(3) . . . . ?
C102 C47 C93 C48 0(3) . . . . ?
C103 C34 C89 C2 -176.8(13) . . . . ?
C103 C34 C89 C82 0(2) . . . . ?
C103 C110 C128 C82 0(2) . . . . ?
C104 C76 C90 C30 -3(2) . . . . ?
C105 O31 C111 C36 -66(2) . . . . ?
C105 O31 C111 C130 165.0(19) . . . . ?
C108 C13 C91 C38 -179.8(14) . . . . ?
C108 C13 C99 N6 179.6(16) . . . . ?
C108 C13 C99 C45 -3(2) . . . . ?
C108 C79 C86 C29 177.5(15) . . . . ?
C108 C79 C86 C45 -4(2) . . . . ?
C109 C62 C78 C130 3(2) . . . . ?
C109 C121 C125 C130 2(2) . . . . ?
C112 O29 C32 C74 -53(2) . . . . ?
C112 O29 C32 C94 -177.9(19) . . . . ?
C114 C9 C18 C35 2(2) . . . . ?
C114 C9 C18 C101 -177.9(13) . . . . ?
C115 C132 C134 C77 -1(3) . . . . ?
C116 C124 C136 C66 -0.1(18) . . . . ?
C117 C71 C84 C14 5(2) . . . . ?
C118 C48 C93 C47 178(2) . . . . ?
C119 O8 C2 C15 -168.3(19) . . . . ?
C119 O8 C2 C89 68(2) . . . . ?
C121 C125 C130 C78 1(2) . . . . ?
C121 C125 C130 C111 179.0(14) . . . . ?
C123 C46 C94 C32 -175.4(15) . . . . ?
C123 C46 C94 C107 -1(2) . . . . ?
C123 C127 C137 C107 0(3) . . . . ?
C128 C82 C89 C2 175.4(14) . . . . ?
C128 C82 C89 C34 -2(2) . . . . ?
C131 C8 C60 C98 4(2) . . . . ?
C131 C8 C60 C100 -178.2(13) . . . . ?
C133 O22 C19 C5 -158(2) . . . . ?
C133 O22 C19 C20 79(2) . . . . ?
C135 O28 C25 C37 68(2) . . . . ?
C135 O28 C25 C81 -163(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# S-Tb-phen RESULTS (APPEND TO CIF)
_vrf_PLAT975_S-Tb-phen           
;
PROBLEM: ALERT: Check Calcd Resid. Density 
RESPONSE: This is caused by the Fourier truncation error,
which is unavoidable in metal complexes.
;
_vrf_PLAT420_S-Tb-phen           
;
PROBLEM: ALERT: D-H Bond Without Acceptor  O12  
RESPONSE: This is caused by the uncertainly about the direction of H atoms.
;
_vrf_PLAT971_S-Tb-phen           
;
PROBLEM: ALERT: Check Calcd Resid. Density 
RESPONSE: This is caused by the Fourier truncation error,
which is unavoidable in metal complexes.
;

####################################################################### 
# 
# 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_R-Tb-phen
_database_code_depnum_ccdc_archive 'CCDC 2379937'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C138 H126 N8 O32 Tb4), Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C69 H64 Cl N4 O20.50 Tb2'
_chemical_formula_weight         1630.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.7334(5)
_cell_length_b                   28.0916(7)
_cell_length_c                   17.3794(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.823(3)
_cell_angle_gamma                90
_cell_volume                     6606.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29921
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.52
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    11.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72197
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.621
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
 2091 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.540
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.552
_reflns_number_gt                14476
_reflns_number_total             19131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.021(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1747
_refine_ls_number_reflns         19131
_refine_ls_number_restraints     1285
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²+7.3802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C31-C10 = C95-C125 = C31-C125 = C96-C95 = C96-C57 = C57-C10 = C123-C122 = C44-
 C38 = C91-C38 = C91-C122 = C98-C123 = C98-C44 = C8-C109 = C8-C58 = C58-C124 =
 C121-C109 = C138-C121 = C138-C124 = C77-C128 = C128-C101 = C126-C101 = C64-
 C133 = C77-C64 = C133-C126 = C97-C40 = C97-C113 = C67-C113 = C67-C15 = C59-
 C102 = C67-C102 = C59-C56 = C56-C22 = C22-C15 = C80-C14 = C80-C53 = C56-C53 =
 C79-C115 = C33-C115 = C33-C107 = C71-C107 = C83-C107 = C83-C66 = C66-C111 =
 C49-C111 = C71-C49 = C7-C118 = C137-C118 = C137-C131 = C92-C131 = C7-C18 = C92-
 C18 = C99-C130 = C135-C130 = C136-C135 = C136-C127 = C47-C127 = C99-C47 = C55-
 C114 = C120-C114 = C120-C103 = C85-C103 = C85-C65 = C65-C55 = C73-C37 = C37-
 C35 = C129-C119 = C35-C119 = C74-C129 = C74-C73 = C24-C16 = C24-C104 = C134-
 C104 = C112-C110 = C16-C110 = C134-C112 = C21-C20 = C50-C20 = C50-C45 = C45-
 C27 = C27-C25 = C25-C21 = C88-C86 = C86-C100 = C36-C100 = C42-C36 = C87-C36 =
 C87-C116 = C46-C116 = C78-C46 = C78-C42 = C89-C46 = C89-C61 = C61-C12 = C93-
 C117 = C60-C117 = C34-C26 = C34-C29 = C26-C2 = C32-C2 = C72-C2 = C90-C72 = C90-
 C70 = C82-C70 = C70-C108 = C94-C108 = C94-C54 = C82-C32
 1.38 with sigma of 0.0002
 C17-C10 = C28-C17 = C5-C4 = C8-C4 = C44-C13 = C76-C128 = C76-C19 = C68-C18 =
 C9-C68 = C47-C11 = C52-C11 = C55-C3 = C6-C3 = C62-C30 = C30-C16 = C41-C1 = C41-
 C27 = C48-C35 = C48-C23 = C51-C13
 1.5 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
Uanis(O41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Y: O41(0.27158)
5.a Riding coordinates:
 O4(H4A,H4B), O17(H17A,H17B), O41(H41A,H41B)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C13(H13), C17(H17), C30(H30), C41(H41), C48(H48),
 C68(H68), C76(H76)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C14(H14), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
 C29(H29), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C45(H45),
  C50(H50), C53(H53), C54(H54), C57(H57), C58(H58), C59(H59), C60(H60),
 C61(H61), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C77(H77),
  C79(H79), C80(H80), C83(H83), C85(H85), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C108(H108), C109(H109), C110(H110), C112(H112), C113(H113),
 C114(H114), C115(H115), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C121(H121), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C127(H127), C129(H129), C130(H130), C131(H131), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C63(H63A,H63B,H63C), C69(H69A,H69B,
 H69C), C75(H75A,H75B,H75C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C),
 C105(H10A,H10B,H10C), C106(H10D,H10E,H10F), C132(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.39411(8) 0.45758(9) 1.08074(7) 0.0161(3) Uani 1 1 d . U . . .
Tb2 Tb 0.41254(8) 0.53722(9) 0.41029(6) 0.0149(3) Uani 1 1 d . U . . .
Tb3 Tb 0.61561(8) 0.41524(9) 0.95858(6) 0.0147(3) Uani 1 1 d . U . . .
Tb4 Tb 0.58149(8) 0.48642(9) 0.61886(7) 0.0162(3) Uani 1 1 d . U . . .
Cl1 Cl 0.0310(4) 0.7687(2) 0.5175(4) 0.0436(14) Uani 1 1 d . U . . .
Cl2 Cl 1.0602(5) 0.1834(3) 1.0978(6) 0.064(2) Uani 1 1 d . U . . .
O1 O 0.5631(9) 0.4516(5) 1.0883(7) 0.018(2) Uani 1 1 d . U . . .
O2 O 0.4205(9) 0.5316(5) 0.1535(7) 0.019(2) Uani 1 1 d . U . . .
O3 O 0.5646(10) 0.3535(5) 1.0329(7) 0.019(2) Uani 1 1 d . U . . .
O4 O 0.4279(10) 0.4370(5) 1.2176(8) 0.021(3) Uani 1 1 d . U . . .
H4A H 0.4677 0.4130 1.2250 0.032 Uiso 1 1 d R . . . .
H4B H 0.3748 0.4267 1.2326 0.032 Uiso 1 1 d R . . . .
O5 O 0.3751(10) 0.5103(5) 0.5244(8) 0.025(2) Uani 1 1 d . U . . .
O6 O 0.5701(10) 0.4141(5) 0.6949(7) 0.022(2) Uani 1 1 d . U . . .
O7 O 0.5733(9) 0.5370(5) 0.3788(8) 0.023(2) Uani 1 1 d . U . . .
O8 O 0.5758(10) 0.4966(5) 0.9407(8) 0.019(2) Uani 1 1 d . U . . .
O9 O 0.4147(10) 0.4867(5) 0.6449(8) 0.025(2) Uani 1 1 d . U . . .
O10 O 0.4479(10) 0.4552(5) 0.4047(7) 0.021(2) Uani 1 1 d . U . . .
O11 O 0.5141(10) 0.4299(5) 0.5242(8) 0.021(2) Uani 1 1 d . U . . .
O12 O 0.4847(10) 0.5955(5) 0.4964(8) 0.021(2) Uani 1 1 d . U . . .
O13 O 0.4314(10) 0.3756(5) 1.0841(8) 0.023(2) Uani 1 1 d . U . . .
O14 O 0.4416(10) 0.5133(5) 0.9925(8) 0.021(2) Uani 1 1 d . U . . .
O15 O 0.5760(11) 0.3407(5) 0.8607(8) 0.024(2) Uani 1 1 d . U . . .
O16 O 0.3878(10) 0.5203(5) 0.2750(7) 0.020(2) Uani 1 1 d . U . . .
O17 O 0.5971(10) 0.5092(4) 0.7526(8) 0.021(3) Uani 1 1 d . U . . .
H17A H 0.6581 0.5125 0.7720 0.032 Uiso 1 1 d R . . . .
H17B H 0.5725 0.5370 0.7555 0.032 Uiso 1 1 d R . . . .
O18 O 0.5356(11) 0.5751(5) 0.8492(8) 0.029(2) Uani 1 1 d . U . . .
O19 O 0.2266(11) 0.4450(5) 0.8038(9) 0.033(3) Uani 1 1 d . U . . .
O20 O 0.7671(10) 0.5048(5) 1.2023(8) 0.023(2) Uani 1 1 d . U . . .
O21 O 0.4288(10) 0.6067(5) 0.3161(8) 0.023(2) Uani 1 1 d . U . . .
O22 O 0.7185(9) 0.4407(5) 1.0777(8) 0.020(2) Uani 1 1 d . U . . .
O23 O 0.4489(10) 0.4138(5) 0.9259(9) 0.028(2) Uani 1 1 d . U . . .
O24 O 0.5511(10) 0.5698(5) 0.6150(8) 0.020(2) Uani 1 1 d . U . . .
O25 O 0.3976(11) 0.2904(5) 1.1296(9) 0.030(2) Uani 1 1 d . U . . .
O26 O 0.4435(11) 0.3698(5) 0.3458(9) 0.028(2) Uani 1 1 d . U . . .
O27 O 0.6374(11) 0.6516(5) 0.6572(8) 0.027(2) Uani 1 1 d . U . . .
O28 O 0.6174(10) 0.5128(5) 0.5012(8) 0.022(2) Uani 1 1 d . U . . .
N1 N 0.2407(13) 0.5115(7) 1.0519(11) 0.028(2) Uani 1 1 d . U . . .
O29 O 0.6072(11) 0.4262(5) 0.8232(8) 0.026(3) Uani 1 1 d . U . . .
N2 N 0.7768(12) 0.4534(6) 0.9257(9) 0.023(2) Uani 1 1 d . U . . .
C1 C 0.6546(12) 0.4527(5) 1.1181(4) 0.019(2) Uani 1 1 d D U . . .
N3 N 0.7251(13) 0.4291(7) 0.6126(10) 0.028(2) Uani 1 1 d . U . . .
C2 C 0.9453(4) 0.4408(2) 0.9035(7) 0.026(2) Uani 1 1 d D U . . .
O30 O 0.8076(10) 0.5060(6) 0.4853(9) 0.032(3) Uani 1 1 d . U . . .
O31 O 0.3041(10) 0.4322(5) 0.9595(9) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.5783(6) 0.3471(2) 0.7801(7) 0.025(2) Uani 1 1 d D U . . .
H3 H 0.5146 0.3347 0.7503 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7440(5) 0.5305(2) 0.4234(9) 0.028(2) Uani 1 1 d D U . . .
H4 H 0.7493 0.5139 0.3734 0.034 Uiso 1 1 calc R . . . .
N4 N 0.2644(12) 0.5916(6) 0.4139(10) 0.023(2) Uani 1 1 d . U . . .
N5 N 0.2321(13) 0.4218(7) 1.1092(11) 0.029(2) Uani 1 1 d . U . . .
C5 C 0.6393(5) 0.5257(7) 0.4364(9) 0.024(2) Uani 1 1 d D U . . .
C6 C 0.5828(16) 0.3994(2) 0.7633(10) 0.024(2) Uani 1 1 d D U . . .
O32 O 0.1795(11) 0.4821(6) 0.5327(8) 0.029(2) Uani 1 1 d . U . . .
N6 N 0.7687(12) 0.3622(6) 0.9798(10) 0.024(2) Uani 1 1 d . U . . .
C7 C 0.4015(7) 0.3413(5) 0.5456(3) 0.037(3) Uani 1 1 d D U . . .
H7 H 0.4619 0.3508 0.5770 0.044 Uiso 1 1 calc R . . . .
C8 C 0.7694(10) 0.5819(2) 0.4139(4) 0.033(2) Uani 1 1 d D U . . .
N7 N 0.7567(13) 0.5203(7) 0.6643(10) 0.028(2) Uani 1 1 d . U . . .
C9 C 0.4764(14) 0.4236(3) 0.4550(9) 0.021(2) Uani 1 1 d D U . . .
C10 C 0.3271(4) 0.6256(3) 0.1926(6) 0.026(2) Uani 1 1 d D U . . .
C11 C 0.3025(9) 0.4093(3) 0.8273(5) 0.034(2) Uani 1 1 d D U . . .
H11 H 0.3513 0.4106 0.7907 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2429(7) 0.5536(4) 1.0178(12) 0.029(3) Uani 1 1 d D U . . .
H12 H 0.3038 0.5643 1.0051 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5805(6) 0.6502(2) 0.5797(11) 0.024(2) Uani 1 1 d D U . . .
H13 H 0.6273 0.6558 0.5424 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2262(6) 0.4541(6) 0.3426(10) 0.027(3) Uani 1 1 d D U . . .
H14 H 0.2818 0.4334 0.3500 0.033 Uiso 1 1 calc R . . . .
C15 C 0.1718(5) 0.5765(2) 0.3794(9) 0.024(2) Uani 1 1 d D U . . .
C16 C 0.5620(5) 0.2651(3) 1.1070(5) 0.032(2) Uani 1 1 d D U . . .
C17 C 0.4154(6) 0.5990(2) 0.2343(8) 0.023(2) Uani 1 1 d D U . . .
H17 H 0.4752 0.6112 0.2150 0.028 Uiso 1 1 calc R . . . .
C18 C 0.3872(5) 0.3483(4) 0.4659(3) 0.032(2) Uani 1 1 d D U . . .
C19 C 0.3516(5) 0.4987(7) 0.5879(10) 0.025(2) Uani 1 1 d D U . . .
C20 C 0.7851(6) 0.3669(4) 1.3723(5) 0.030(3) Uani 1 1 d D U . . .
H20 H 0.8090 0.3442 1.4115 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7052(6) 0.3952(3) 1.3801(5) 0.029(3) Uani 1 1 d D U . . .
H21 H 0.6736 0.3923 1.4245 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1583(5) 0.5299(2) 0.3546(8) 0.026(2) Uani 1 1 d D U . . .
N8 N 0.2417(12) 0.5003(6) 0.3636(10) 0.025(2) Uani 1 1 d . U . . .
C23 C 0.5096(15) 0.5243(3) 0.9559(9) 0.022(2) Uani 1 1 d D U . . .
C24 C 0.6315(5) 0.2801(4) 1.1693(5) 0.035(3) Uani 1 1 d D U . . .
H24 H 0.6204 0.3087 1.1957 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6724(7) 0.4277(4) 1.3220(4) 0.026(3) Uani 1 1 d D U . . .
H25 H 0.6167 0.4468 1.3267 0.031 Uiso 1 1 calc R . . . .
C26 C 0.9485(6) 0.4873(2) 0.8780(8) 0.027(3) Uani 1 1 d D U . . .
H26 H 1.0051 0.4991 0.8596 0.032 Uiso 1 1 calc R . . . .
C27 C 0.7170(5) 0.4337(3) 1.2573(4) 0.024(2) Uani 1 1 d D U . . .
C28 C 0.4087(14) 0.5464(2) 0.2197(10) 0.019(2) Uani 1 1 d D U . . .
C29 C 0.7850(6) 0.4969(5) 0.9039(8) 0.024(3) Uani 1 1 d D U . . .
H29 H 0.7301 0.5173 0.9044 0.029 Uiso 1 1 calc R . . . .
C30 C 0.4703(5) 0.2938(2) 1.0810(10) 0.027(2) Uani 1 1 d D U . . .
H30 H 0.4392 0.2800 1.0296 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2333(4) 0.6135(4) 0.2043(8) 0.029(3) Uani 1 1 d D U . . .
H31 H 0.2256 0.5865 0.2355 0.035 Uiso 1 1 calc R . . . .
C32 C 0.8613(5) 0.4238(3) 0.9279(7) 0.024(2) Uani 1 1 d D U . . .
O33 O 0.1351(12) 0.7609(7) 0.5359(13) 0.052(4) Uani 1 1 d . U . . .
C33 C 0.9469(6) 0.5552(2) 0.7052(9) 0.032(3) Uani 1 1 d D U . . .
H33 H 1.0116 0.5679 0.7192 0.038 Uiso 1 1 calc R . . . .
C34 C 0.8674(5) 0.5160(3) 0.8800(8) 0.026(3) Uani 1 1 d D U . . .
H34 H 0.8684 0.5485 0.8650 0.031 Uiso 1 1 calc R . . . .
C35 C 0.5744(4) 0.6062(4) 0.9828(4) 0.028(2) Uani 1 1 d D U . . .
C36 C 0.0557(4) 0.4323(2) 1.1104(8) 0.031(2) Uani 1 1 d D U . . .
C37 C 0.5409(7) 0.6232(4) 1.0481(4) 0.030(3) Uani 1 1 d D U . . .
H37 H 0.4759 0.6157 1.0562 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4326(5) 0.6893(3) 0.6134(5) 0.028(3) Uani 1 1 d D U . . .
H38 H 0.4329 0.6654 0.6521 0.033 Uiso 1 1 calc R . . . .
O34 O 0.0082(13) 0.8164(6) 0.5327(12) 0.049(4) Uani 1 1 d . U . . .
C39 C 0.4762(16) 0.6511(7) 0.3386(11) 0.023(4) Uani 1 1 d . U . . .
H39A H 0.4808 0.6556 0.3951 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.4376 0.6772 0.3109 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.5428 0.6511 0.3253 0.035 Uiso 1 1 calc GR . . . .
C40 C 0.2749(7) 0.6362(4) 0.4420(12) 0.024(3) Uani 1 1 d D U . . .
H40 H 0.3387 0.6467 0.4661 0.029 Uiso 1 1 calc R . . . .
C41 C 0.6850(12) 0.4724(3) 1.1989(4) 0.021(2) Uani 1 1 d D U . . .
H41 H 0.6277 0.4897 1.2143 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1449(5) 0.4496(3) 1.0959(8) 0.029(2) Uani 1 1 d D U . . .
C43 C 0.7478(16) 0.5421(8) 1.1515(13) 0.031(4) Uani 1 1 d . U . . .
H43A H 0.7220 0.5300 1.0991 0.046 Uiso 1 1 calc GR . . . .
H43B H 0.8088 0.5599 1.1503 0.046 Uiso 1 1 calc GR . . . .
H43C H 0.6987 0.5631 1.1686 0.046 Uiso 1 1 calc GR . . . .
C44 C 0.5045(5) 0.6891(3) 0.5667(4) 0.026(2) Uani 1 1 d D U . . .
C45 C 0.7938(6) 0.4034(3) 1.2495(5) 0.027(3) Uani 1 1 d D U . . .
H45 H 0.8219 0.4045 1.2033 0.033 Uiso 1 1 calc R . . . .
C46 C 0.0672(4) 0.5235(2) 1.0542(7) 0.031(2) Uani 1 1 d D U . . .
C47 C 0.2545(9) 0.3612(2) 0.8211(4) 0.040(3) Uani 1 1 d D U . . .
C48 C 0.5099(9) 0.5744(2) 0.9263(6) 0.027(2) Uani 1 1 d D U . . .
H48 H 0.4408 0.5867 0.9214 0.033 Uiso 1 1 calc R . . . .
C49 C 0.8235(6) 0.4442(2) 0.6347(10) 0.030(2) Uani 1 1 d D U . . .
C50 C 0.8304(8) 0.3714(4) 1.3076(4) 0.029(3) Uani 1 1 d D U . . .
H50 H 0.8866 0.3526 1.3031 0.035 Uiso 1 1 calc R . . . .
C51 C 0.5367(11) 0.6017(3) 0.5629(11) 0.022(2) Uani 1 1 d D U . . .
C52 C 0.3554(12) 0.4195(7) 0.9085(5) 0.029(2) Uani 1 1 d D U . . .
C53 C 0.0559(6) 0.4654(2) 0.3017(10) 0.029(3) Uani 1 1 d D U . . .
H53 H -0.0080 0.4534 0.2817 0.035 Uiso 1 1 calc R . . . .
C54 C 0.7708(7) 0.3184(4) 1.0125(12) 0.026(3) Uani 1 1 d D U . . .
H54 H 0.7137 0.3075 1.0313 0.031 Uiso 1 1 calc R . . . .
C55 C 0.6605(4) 0.3191(3) 0.7551(6) 0.027(2) Uani 1 1 d D U . . .
C56 C 0.0666(4) 0.5131(2) 0.3203(9) 0.028(2) Uani 1 1 d D U . . .
C57 C 0.3355(6) 0.6651(3) 0.1470(6) 0.029(3) Uani 1 1 d D U . . .
H57 H 0.3990 0.6743 0.1375 0.035 Uiso 1 1 calc R . . . .
C58 C 0.7379(12) 0.6048(2) 0.3438(4) 0.036(3) Uani 1 1 d D U . . .
H58 H 0.7014 0.5877 0.3012 0.043 Uiso 1 1 calc R . . . .
C59 C -0.0127(5) 0.5440(2) 0.3094(9) 0.031(3) Uani 1 1 d D U . . .
H59 H -0.0759 0.5334 0.2845 0.037 Uiso 1 1 calc R . . . .
C60 C 0.7132(7) 0.3842(4) 0.5893(11) 0.030(3) Uani 1 1 d D U . . .
H60 H 0.6475 0.3729 0.5744 0.036 Uiso 1 1 calc R . . . .
C61 C 0.1610(4) 0.5826(4) 0.9999(9) 0.031(3) Uani 1 1 d D U . . .
H61 H 0.1659 0.6129 0.9769 0.037 Uiso 1 1 calc R . . . .
C62 C 0.4893(13) 0.3452(2) 1.0650(10) 0.023(2) Uani 1 1 d D U . . .
C63 C 0.5431(18) 0.2945(7) 0.8798(12) 0.029(4) Uani 1 1 d . U . . .
H63A H 0.5548 0.2906 0.9367 0.043 Uiso 1 1 calc GR . . . .
H63B H 0.5798 0.2701 0.8563 0.043 Uiso 1 1 calc GR . . . .
H63C H 0.4724 0.2913 0.8595 0.043 Uiso 1 1 calc GR . . . .
C64 C 0.2423(6) 0.6248(3) 0.6828(8) 0.033(3) Uani 1 1 d D U . . .
H64 H 0.2835 0.6437 0.7204 0.040 Uiso 1 1 calc R . . . .
C65 C 0.7576(4) 0.3322(4) 0.7803(8) 0.030(3) Uani 1 1 d D U . . .
H65 H 0.7709 0.3604 0.8104 0.036 Uiso 1 1 calc R . . . .
C66 C 1.0003(5) 0.4322(3) 0.6560(10) 0.035(3) Uani 1 1 d D U . . .
H66 H 1.0551 0.4119 0.6541 0.042 Uiso 1 1 calc R . . . .
C67 C 0.0919(4) 0.6070(2) 0.3706(8) 0.028(2) Uani 1 1 d D U . . .
C68 C 0.4642(7) 0.3728(2) 0.4284(6) 0.026(2) Uani 1 1 d D U . . .
H68 H 0.5285 0.3562 0.4463 0.031 Uiso 1 1 calc R . . . .
C69 C 0.4760(18) 0.3253(8) 0.3169(14) 0.037(4) Uani 1 1 d . U . . .
H69A H 0.4483 0.3220 0.2613 0.055 Uiso 1 1 calc GR . . . .
H69B H 0.4533 0.2988 0.3460 0.055 Uiso 1 1 calc GR . . . .
H69C H 0.5483 0.3250 0.3237 0.055 Uiso 1 1 calc GR . . . .
C70 C 0.9393(4) 0.3490(2) 0.9593(6) 0.028(2) Uani 1 1 d D U . . .
O35 O -0.0032(15) 0.7590(7) 0.4376(14) 0.065(4) Uani 1 1 d . U . . .
C71 C 0.8403(5) 0.4908(3) 0.6586(10) 0.030(2) Uani 1 1 d D U . . .
C72 C 1.0256(6) 0.4111(2) 0.9055(9) 0.029(3) Uani 1 1 d D U . . .
H72 H 1.0831 0.4223 0.8876 0.035 Uiso 1 1 calc R . . . .
C73 C 0.6016(5) 0.6509(4) 1.1016(6) 0.032(3) Uani 1 1 d D U . . .
H73 H 0.5779 0.6622 1.1465 0.039 Uiso 1 1 calc R . . . .
C74 C 0.6960(5) 0.6627(5) 1.0912(5) 0.034(3) Uani 1 1 d D U . . .
H74 H 0.7369 0.6822 1.1280 0.041 Uiso 1 1 calc R . . . .
C75 C 0.2670(18) 0.4917(9) 0.8100(15) 0.041(5) Uani 1 1 d . U . . .
H75A H 0.2326 0.5114 0.7673 0.061 Uiso 1 1 calc GR . . . .
H75B H 0.3375 0.4903 0.8067 0.061 Uiso 1 1 calc GR . . . .
H75C H 0.2587 0.5057 0.8601 0.061 Uiso 1 1 calc GR . . . .
C76 C 0.2454(5) 0.5008(2) 0.5982(9) 0.027(2) Uani 1 1 d D U . . .
H76 H 0.2381 0.4815 0.6451 0.032 Uiso 1 1 calc R . . . .
C77 C 0.2714(8) 0.5792(2) 0.6681(6) 0.032(3) Uani 1 1 d D U . . .
H77 H 0.3309 0.5668 0.6972 0.039 Uiso 1 1 calc R . . . .
C78 C 0.1507(5) 0.4953(2) 1.0679(9) 0.029(2) Uani 1 1 d D U . . .
C79 C 0.7731(6) 0.5641(5) 0.6880(12) 0.029(3) Uani 1 1 d D U . . .
H79 H 0.7176 0.5838 0.6909 0.034 Uiso 1 1 calc R . . . .
C80 C 0.1356(5) 0.4348(3) 0.3115(10) 0.029(3) Uani 1 1 d D U . . .
H80 H 0.1285 0.4021 0.2975 0.035 Uiso 1 1 calc R . . . .
C81 C 0.5147(19) 0.6201(8) 0.8099(14) 0.036(4) Uani 1 1 d . U . . .
H81A H 0.5264 0.6174 0.7560 0.054 Uiso 1 1 calc GR . . . .
H81B H 0.5579 0.6447 0.8372 0.054 Uiso 1 1 calc GR . . . .
H81C H 0.4455 0.6287 0.8097 0.054 Uiso 1 1 calc GR . . . .
C82 C 0.8573(5) 0.3779(2) 0.9553(9) 0.025(2) Uani 1 1 d D U . . .
C83 C 1.0146(5) 0.4790(2) 0.6792(10) 0.034(3) Uani 1 1 d D U . . .
H83 H 1.0798 0.4910 0.6941 0.041 Uiso 1 1 calc R . . . .
C84 C 0.1924(17) 0.4329(8) 0.5258(14) 0.032(4) Uani 1 1 d . U . . .
H84A H 0.1301 0.4185 0.5005 0.048 Uiso 1 1 calc GR . . . .
H84B H 0.2122 0.4191 0.5779 0.048 Uiso 1 1 calc GR . . . .
H84C H 0.2438 0.4269 0.4943 0.048 Uiso 1 1 calc GR . . . .
C85 C 0.8361(6) 0.3058(3) 0.7636(7) 0.033(3) Uani 1 1 d D U . . .
H85 H 0.9026 0.3153 0.7811 0.039 Uiso 1 1 calc R . . . .
C86 C 0.1369(4) 0.3574(4) 1.1455(10) 0.035(3) Uani 1 1 d D U . . .
H86 H 0.1336 0.3253 1.1619 0.041 Uiso 1 1 calc R . . . .
C87 C -0.0262(5) 0.4616(2) 1.0994(9) 0.032(3) Uani 1 1 d D U . . .
H87 H -0.0867 0.4501 1.1118 0.038 Uiso 1 1 calc R . . . .
C88 C 0.2253(6) 0.3764(6) 1.1325(10) 0.032(3) Uani 1 1 d D U . . .
H88 H 0.2828 0.3570 1.1403 0.038 Uiso 1 1 calc R . . . .
C89 C 0.0719(6) 0.5664(3) 1.0163(7) 0.032(3) Uani 1 1 d D U . . .
H89 H 0.0137 0.5848 1.0015 0.038 Uiso 1 1 calc R . . . .
C90 C 1.0230(5) 0.3652(3) 0.9335(7) 0.030(3) Uani 1 1 d D U . . .
H90 H 1.0786 0.3449 0.9351 0.035 Uiso 1 1 calc R . . . .
C91 C 0.3603(7) 0.7239(3) 0.6043(6) 0.029(3) Uani 1 1 d D U . . .
H91 H 0.3105 0.7236 0.6360 0.034 Uiso 1 1 calc R . . . .
C92 C 0.2986(5) 0.3338(5) 0.4224(6) 0.038(3) Uani 1 1 d D U . . .
H92 H 0.2875 0.3393 0.3676 0.045 Uiso 1 1 calc R . . . .
C93 C 0.8864(5) 0.3666(7) 0.6075(12) 0.034(3) Uani 1 1 d D U . . .
H93 H 0.9393 0.3452 0.6048 0.041 Uiso 1 1 calc R . . . .
C94 C 0.8520(5) 0.2887(4) 1.0197(8) 0.028(3) Uani 1 1 d D U . . .
H94 H 0.8509 0.2582 1.0431 0.033 Uiso 1 1 calc R . . . .
C95 C 0.1610(5) 0.6774(3) 0.1250(6) 0.032(3) Uani 1 1 d D U . . .
H95 H 0.1043 0.6940 0.0994 0.038 Uiso 1 1 calc R . . . .
C96 C 0.2541(4) 0.6916(4) 0.1146(9) 0.031(3) Uani 1 1 d D U . . .
H96 H 0.2622 0.7194 0.0854 0.037 Uiso 1 1 calc R . . . .
C97 C 0.1963(5) 0.6673(4) 0.4372(9) 0.026(3) Uani 1 1 d D U . . .
H97 H 0.2053 0.6982 0.4594 0.032 Uiso 1 1 calc R . . . .
C98 C 0.5044(7) 0.7239(3) 0.5107(5) 0.026(3) Uani 1 1 d D U . . .
H98 H 0.5536 0.7240 0.4784 0.032 Uiso 1 1 calc R . . . .
C99 C 0.2585(11) 0.3303(2) 0.8834(5) 0.045(3) Uani 1 1 d D U . . .
H99 H 0.2942 0.3396 0.9329 0.054 Uiso 1 1 calc R . . . .
C100 C 0.0534(6) 0.3856(2) 1.1344(10) 0.034(3) Uani 1 1 d D U . . .
H100 H -0.0074 0.3724 1.1435 0.041 Uiso 1 1 calc R . . . .
C101 C 0.1284(6) 0.5702(3) 0.5733(8) 0.031(3) Uani 1 1 d D U . . .
H101 H 0.0869 0.5512 0.5361 0.037 Uiso 1 1 calc R . . . .
C102 C 0.0007(5) 0.5905(3) 0.3348(8) 0.030(3) Uani 1 1 d D U . . .
H102 H -0.0541 0.6116 0.3275 0.036 Uiso 1 1 calc R . . . .
C103 C 0.8135(5) 0.2649(3) 0.7202(7) 0.035(3) Uani 1 1 d D U . . .
H103 H 0.8664 0.2454 0.7099 0.042 Uiso 1 1 calc R . . . .
C104 C 0.7167(6) 0.2544(3) 1.1940(7) 0.039(3) Uani 1 1 d D U . . .
H104 H 0.7616 0.2645 1.2387 0.047 Uiso 1 1 calc R . . . .
C105 C 0.7003(18) 0.6922(8) 0.6721(15) 0.038(4) Uani 1 1 d . U . . .
H10A H 0.7512 0.6909 0.6388 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.7320 0.6923 0.7271 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.6610 0.7213 0.6606 0.058 Uiso 1 1 calc GR . . . .
C106 C 0.8975(15) 0.4906(8) 0.4605(13) 0.032(4) Uani 1 1 d . U . . .
H10D H 0.8813 0.4736 0.4107 0.048 Uiso 1 1 calc GR . . . .
H10E H 0.9338 0.4693 0.5000 0.048 Uiso 1 1 calc GR . . . .
H10F H 0.9384 0.5183 0.4538 0.048 Uiso 1 1 calc GR . . . .
C107 C 0.9346(4) 0.5085(2) 0.6810(9) 0.033(2) Uani 1 1 d D U . . .
C108 C 0.9348(6) 0.3045(3) 0.9922(6) 0.029(3) Uani 1 1 d D U . . .
H108 H 0.9905 0.2841 0.9961 0.035 Uiso 1 1 calc R . . . .
C109 C 0.8168(11) 0.6070(2) 0.4776(5) 0.039(3) Uani 1 1 d D U . . .
H109 H 0.8364 0.5914 0.5263 0.047 Uiso 1 1 calc R . . . .
C110 C 0.5813(6) 0.2238(3) 1.0693(7) 0.035(3) Uani 1 1 d D U . . .
H110 H 0.5347 0.2128 1.0262 0.042 Uiso 1 1 calc R . . . .
C111 C 0.9050(4) 0.4153(3) 0.6355(11) 0.033(2) Uani 1 1 d D U . . .
O36 O -0.0204(15) 0.7378(7) 0.5623(14) 0.062(4) Uani 1 1 d . U . . .
C112 C 0.6671(5) 0.1983(4) 1.0929(6) 0.039(3) Uani 1 1 d D U . . .
H112 H 0.6781 0.1697 1.0667 0.047 Uiso 1 1 calc R . . . .
C113 C 0.1044(6) 0.6528(2) 0.3996(8) 0.028(3) Uani 1 1 d D U . . .
H113 H 0.0501 0.6741 0.3936 0.033 Uiso 1 1 calc R . . . .
C114 C 0.6427(7) 0.2785(3) 0.7103(6) 0.030(3) Uani 1 1 d D U . . .
H114 H 0.5762 0.2692 0.6921 0.036 Uiso 1 1 calc R . . . .
C115 C 0.8660(4) 0.5836(3) 0.7093(11) 0.031(3) Uani 1 1 d D U . . .
H115 H 0.8740 0.6158 0.7262 0.038 Uiso 1 1 calc R . . . .
C116 C -0.0217(5) 0.5072(3) 1.0709(7) 0.031(3) Uani 1 1 d D U . . .
H116 H -0.0786 0.5270 1.0629 0.038 Uiso 1 1 calc R . . . .
C117 C 0.7893(5) 0.3528(4) 0.5850(11) 0.033(3) Uani 1 1 d D U . . .
H117 H 0.7747 0.3213 0.5664 0.039 Uiso 1 1 calc R . . . .
C118 C 0.3289(5) 0.3203(5) 0.5801(6) 0.042(3) Uani 1 1 d D U . . .
H118 H 0.3391 0.3159 0.6351 0.050 Uiso 1 1 calc R . . . .
O37 O 0.9595(16) 0.1804(8) 1.0950(17) 0.079(5) Uani 1 1 d . U . . .
C119 C 0.6692(5) 0.6176(4) 0.9729(6) 0.032(3) Uani 1 1 d D U . . .
H119 H 0.6933 0.6060 0.9284 0.038 Uiso 1 1 calc R . . . .
C120 C 0.7180(4) 0.2509(4) 0.6910(8) 0.034(3) Uani 1 1 d D U . . .
H120 H 0.7048 0.2234 0.6591 0.041 Uiso 1 1 calc R . . . .
C121 C 0.8355(14) 0.6549(2) 0.4703(5) 0.043(3) Uani 1 1 d D U . . .
H121 H 0.8675 0.6726 0.5140 0.051 Uiso 1 1 calc R . . . .
C122 C 0.3607(6) 0.7591(3) 0.5488(4) 0.029(3) Uani 1 1 d D U . . .
H122 H 0.3119 0.7834 0.5429 0.035 Uiso 1 1 calc R . . . .
C123 C 0.4323(5) 0.7587(3) 0.5020(6) 0.028(3) Uani 1 1 d D U . . .
H123 H 0.4320 0.7826 0.4633 0.034 Uiso 1 1 calc R . . . .
C124 C 0.7590(11) 0.6523(2) 0.3352(6) 0.040(3) Uani 1 1 d D U . . .
H124 H 0.7405 0.6677 0.2862 0.048 Uiso 1 1 calc R . . . .
C125 C 0.1503(6) 0.6391(3) 0.1725(6) 0.031(3) Uani 1 1 d D U . . .
H125 H 0.0871 0.6304 0.1831 0.037 Uiso 1 1 calc R . . . .
C126 C 0.0993(9) 0.6160(2) 0.5869(6) 0.033(3) Uani 1 1 d D U . . .
H126 H 0.0408 0.6287 0.5567 0.040 Uiso 1 1 calc R . . . .
C127 C 0.2019(9) 0.3480(3) 0.7494(5) 0.045(3) Uani 1 1 d D U . . .
H127 H 0.1964 0.3691 0.7062 0.055 Uiso 1 1 calc R . . . .
C128 C 0.2157(6) 0.5510(2) 0.6121(6) 0.030(2) Uani 1 1 d D U . . .
O38 O 1.060(2) 0.1972(9) 1.0142(19) 0.093(5) Uani 1 1 d . U . . .
C129 C 0.7300(7) 0.6455(4) 1.0262(4) 0.035(3) Uani 1 1 d D U . . .
H129 H 0.7950 0.6530 1.0181 0.042 Uiso 1 1 calc R . . . .
C130 C 0.2124(9) 0.2865(3) 0.8762(5) 0.048(3) Uani 1 1 d D U . . .
H130 H 0.2175 0.2655 0.9195 0.057 Uiso 1 1 calc R . . . .
C131 C 0.2255(7) 0.3117(5) 0.4548(4) 0.043(3) Uani 1 1 d D U . . .
H131 H 0.1665 0.3008 0.4231 0.052 Uiso 1 1 calc R . . . .
C132 C 0.355(2) 0.2475(9) 1.1345(17) 0.046(5) Uani 1 1 d . U . . .
H13A H 0.3156 0.2393 1.0838 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.3122 0.2487 1.1741 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.4064 0.2234 1.1491 0.069 Uiso 1 1 calc GR . . . .
C133 C 0.1546(6) 0.6436(4) 0.6440(6) 0.034(3) Uani 1 1 d D U . . .
H133 H 0.1331 0.6744 0.6562 0.040 Uiso 1 1 calc R . . . .
C134 C 0.7371(8) 0.2140(3) 1.1543(5) 0.041(3) Uani 1 1 d D U . . .
H134 H 0.7977 0.1975 1.1688 0.050 Uiso 1 1 calc R . . . .
C135 C 0.1589(12) 0.2740(4) 0.8045(4) 0.050(3) Uani 1 1 d D U . . .
H135 H 0.1230 0.2449 0.7987 0.060 Uiso 1 1 calc R . . . .
C136 C 0.1576(11) 0.3038(3) 0.7412(5) 0.049(3) Uani 1 1 d D U . . .
H136 H 0.1255 0.2937 0.6911 0.059 Uiso 1 1 calc R . . . .
C137 C 0.2414(7) 0.3059(6) 0.5348(3) 0.045(3) Uani 1 1 d D U . . .
H137 H 0.1914 0.2919 0.5590 0.054 Uiso 1 1 calc R . . . .
C138 C 0.8074(12) 0.6770(4) 0.3990(4) 0.043(3) Uani 1 1 d D U . . .
H138 H 0.8217 0.7098 0.3938 0.052 Uiso 1 1 calc R . . . .
O39 O 1.1160(17) 0.1428(7) 1.1126(15) 0.072(4) Uani 1 1 d . U . . .
O40 O 1.0994(19) 0.2211(9) 1.1408(18) 0.090(5) Uani 1 1 d . U . . .
O41 O 1.015(3) 0.2716 1.266(2) 0.163(15) Uani 1 1 d . U . . .
H41A H 1.0073 0.3006 1.2773 0.244 Uiso 1 1 d R . . . .
H41B H 0.9965 0.2700 1.2170 0.244 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.308(12) . ?
Tb1 O2 2.427(13) 1_556 ?
Tb1 O4 2.415(13) . ?
Tb1 O13 2.358(14) . ?
Tb1 O14 2.361(13) . ?
Tb1 N1 2.575(18) . ?
Tb1 O31 2.364(14) . ?
Tb1 N5 2.565(17) . ?
Tb2 O5 2.262(14) . ?
Tb2 O7 2.364(13) . ?
Tb2 O10 2.359(14) . ?
Tb2 O12 2.324(13) . ?
Tb2 O16 2.366(13) . ?
Tb2 O21 2.581(14) . ?
Tb2 N4 2.553(16) . ?
Tb2 N8 2.567(17) . ?
Tb3 O1 2.682(13) . ?
Tb3 O3 2.340(13) . ?
Tb3 O8 2.359(13) . ?
Tb3 O15 2.693(14) . ?
Tb3 O22 2.407(13) . ?
Tb3 O23 2.264(14) . ?
Tb3 O29 2.356(13) . ?
Tb3 N2 2.608(16) . ?
Tb3 C1 2.928(7) . ?
Tb3 N6 2.551(17) . ?
Tb4 O6 2.444(14) . ?
Tb4 O9 2.410(14) . ?
Tb4 O11 2.358(14) . ?
Tb4 O17 2.384(13) . ?
Tb4 O24 2.377(13) . ?
Tb4 O28 2.307(13) . ?
Tb4 N3 2.563(17) . ?
Tb4 N7 2.583(18) . ?
Cl1 O33 1.427(17) . ?
Cl1 O34 1.412(17) . ?
Cl1 O35 1.41(2) . ?
Cl1 O36 1.43(2) . ?
Cl2 O37 1.38(2) . ?
Cl2 O38 1.50(3) . ?
Cl2 O39 1.37(2) . ?
Cl2 O40 1.36(3) . ?
O1 C1 1.28(2) . ?
O2 Tb1 2.427(13) 1_554 ?
O2 C28 1.26(2) . ?
O3 C62 1.28(2) . ?
O4 H4A 0.8642 . ?
O4 H4B 0.8640 . ?
O5 C19 1.25(2) . ?
O6 C6 1.24(2) . ?
O7 C5 1.271(19) . ?
O8 C23 1.26(2) . ?
O9 C19 1.25(2) . ?
O10 C9 1.262(19) . ?
O11 C9 1.24(2) . ?
O12 C51 1.26(2) . ?
O13 C62 1.25(2) . ?
O14 C23 1.25(2) . ?
O15 C3 1.419(17) . ?
O15 C63 1.43(2) . ?
O16 C28 1.28(2) . ?
O17 H17A 0.8534 . ?
O17 H17B 0.8538 . ?
O18 C48 1.443(19) . ?
O18 C81 1.44(3) . ?
O19 C11 1.453(19) . ?
O19 C75 1.42(3) . ?
O20 C41 1.444(19) . ?
O20 C43 1.37(2) . ?
O21 C17 1.419(19) . ?
O21 C39 1.43(2) . ?
O22 C1 1.26(2) . ?
O23 C52 1.28(2) . ?
O24 C51 1.266(19) . ?
O25 C30 1.42(2) . ?
O25 C132 1.35(3) . ?
O26 C68 1.419(18) . ?
O26 C69 1.45(3) . ?
O27 C13 1.44(2) . ?
O27 C105 1.43(3) . ?
O28 C5 1.27(2) . ?
N1 C12 1.32(2) . ?
N1 C78 1.389(19) . ?
O29 C6 1.28(2) . ?
N2 C29 1.29(2) . ?
N2 C32 1.422(18) . ?
C1 C41 1.5000(3) . ?
N3 C49 1.407(19) . ?
N3 C60 1.33(2) . ?
C2 C26 1.3800(3) . ?
C2 C32 1.3800(3) . ?
C2 C72 1.3800(3) . ?
O30 C4 1.439(19) . ?
O30 C106 1.44(2) . ?
O31 C52 1.27(2) . ?
C3 H3 1.0000 . ?
C3 C6 1.5000(3) . ?
C3 C55 1.5000(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.5000(3) . ?
C4 C8 1.5000(3) . ?
N4 C15 1.378(19) . ?
N4 C40 1.34(2) . ?
N5 C42 1.415(19) . ?
N5 C88 1.35(2) . ?
O32 C76 1.428(19) . ?
O32 C84 1.40(3) . ?
N6 C54 1.35(2) . ?
N6 C82 1.427(18) . ?
C7 H7 0.9500 . ?
C7 C18 1.3800(3) . ?
C7 C118 1.3800(3) . ?
C8 C58 1.3800(3) . ?
C8 C109 1.3800(3) . ?
N7 C71 1.433(19) . ?
N7 C79 1.30(2) . ?
C9 C68 1.5000(3) . ?
C10 C17 1.5000(3) . ?
C10 C31 1.3800(3) . ?
C10 C57 1.3800(3) . ?
C11 H11 1.0000 . ?
C11 C47 1.5000(3) . ?
C11 C52 1.5000(3) . ?
C12 H12 0.9500 . ?
C12 C61 1.3800(3) . ?
C13 H13 1.0000 . ?
C13 C44 1.5000(3) . ?
C13 C51 1.5000(3) . ?
C14 H14 0.9500 . ?
C14 N8 1.36(2) . ?
C14 C80 1.3800(3) . ?
C15 C22 1.3800(3) . ?
C15 C67 1.3800(3) . ?
C16 C24 1.3800(3) . ?
C16 C30 1.5000(3) . ?
C16 C110 1.3800(3) . ?
C17 H17 1.0000 . ?
C17 C28 1.5000(3) . ?
C18 C68 1.5000(3) . ?
C18 C92 1.3800(3) . ?
C19 C76 1.5000(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.3800(3) . ?
C20 C50 1.3800(3) . ?
C21 H21 0.9500 . ?
C21 C25 1.3800(3) . ?
C22 N8 1.402(19) . ?
C22 C56 1.3800(3) . ?
C23 C48 1.5000(3) . ?
C24 H24 0.9500 . ?
C24 C104 1.3800(3) . ?
C25 H25 0.9500 . ?
C25 C27 1.3800(3) . ?
C26 H26 0.9500 . ?
C26 C34 1.3800(3) . ?
C27 C41 1.5000(3) . ?
C27 C45 1.3800(3) . ?
C29 H29 0.9500 . ?
C29 C34 1.3800(3) . ?
C30 H30 1.0000 . ?
C30 C62 1.5000(3) . ?
C31 H31 0.9500 . ?
C31 C125 1.3800(3) . ?
C32 C82 1.3800(3) . ?
C33 H33 0.9500 . ?
C33 C107 1.3800(3) . ?
C33 C115 1.3800(3) . ?
C34 H34 0.9500 . ?
C35 C37 1.3800(3) . ?
C35 C48 1.5000(3) . ?
C35 C119 1.3800(3) . ?
C36 C42 1.3800(3) . ?
C36 C87 1.3800(3) . ?
C36 C100 1.3800(3) . ?
C37 H37 0.9500 . ?
C37 C73 1.3800(3) . ?
C38 H38 0.9500 . ?
C38 C44 1.3800(3) . ?
C38 C91 1.3800(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C97 1.3800(3) . ?
C41 H41 1.0000 . ?
C42 C78 1.3800(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C98 1.3800(3) . ?
C45 H45 0.9500 . ?
C45 C50 1.3800(3) . ?
C46 C78 1.3800(3) . ?
C46 C89 1.3800(3) . ?
C46 C116 1.3800(3) . ?
C47 C99 1.3800(3) . ?
C47 C127 1.3800(3) . ?
C48 H48 1.0000 . ?
C49 C71 1.3800(3) . ?
C49 C111 1.3800(3) . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C53 C56 1.3800(3) . ?
C53 C80 1.3800(3) . ?
C54 H54 0.9500 . ?
C54 C94 1.3800(3) . ?
C55 C65 1.3800(3) . ?
C55 C114 1.3800(3) . ?
C56 C59 1.3800(3) . ?
C57 H57 0.9500 . ?
C57 C96 1.3800(3) . ?
C58 H58 0.9500 . ?
C58 C124 1.3800(3) . ?
C59 H59 0.9500 . ?
C59 C102 1.3800(3) . ?
C60 H60 0.9500 . ?
C60 C117 1.3800(3) . ?
C61 H61 0.9500 . ?
C61 C89 1.3800(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C77 1.3800(3) . ?
C64 C133 1.3800(3) . ?
C65 H65 0.9500 . ?
C65 C85 1.3800(3) . ?
C66 H66 0.9500 . ?
C66 C83 1.3800(3) . ?
C66 C111 1.3800(3) . ?
C67 C102 1.3800(3) . ?
C67 C113 1.3800(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C82 1.3800(3) . ?
C70 C90 1.3800(3) . ?
C70 C108 1.3800(3) . ?
C71 C107 1.3800(3) . ?
C72 H72 0.9500 . ?
C72 C90 1.3800(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.3800(3) . ?
C74 H74 0.9500 . ?
C74 C129 1.3800(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C128 1.5000(3) . ?
C77 H77 0.9500 . ?
C77 C128 1.3800(3) . ?
C79 H79 0.9500 . ?
C79 C115 1.3800(3) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C107 1.3800(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C103 1.3800(3) . ?
C86 H86 0.9500 . ?
C86 C88 1.3800(3) . ?
C86 C100 1.3800(3) . ?
C87 H87 0.9500 . ?
C87 C116 1.3800(3) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C122 1.3800(3) . ?
C92 H92 0.9500 . ?
C92 C131 1.3800(3) . ?
C93 H93 0.9500 . ?
C93 C111 1.46(2) . ?
C93 C117 1.3800(3) . ?
C94 H94 0.9500 . ?
C94 C108 1.3800(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.3800(3) . ?
C95 C125 1.3800(3) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C97 C113 1.3800(3) . ?
C98 H98 0.9500 . ?
C98 C123 1.3800(3) . ?
C99 H99 0.9500 . ?
C99 C130 1.3800(3) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C126 1.3800(3) . ?
C101 C128 1.3800(3) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C103 C120 1.3800(3) . ?
C104 H104 0.9500 . ?
C104 C134 1.3800(3) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C109 C121 1.3800(3) . ?
C110 H110 0.9500 . ?
C110 C112 1.3800(3) . ?
C112 H112 0.9500 . ?
C112 C134 1.3800(3) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C120 1.3800(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C118 C137 1.3800(3) . ?
C119 H119 0.9500 . ?
C119 C129 1.3800(3) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C121 C138 1.3800(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.3800(3) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C124 C138 1.3800(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C126 C133 1.3800(3) . ?
C127 H127 0.9500 . ?
C127 C136 1.3800(3) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C130 C135 1.3800(3) . ?
C131 H131 0.9500 . ?
C131 C137 1.3800(3) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C135 C136 1.3800(3) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
O41 H41A 0.8495 . ?
O41 H41B 0.8500 . ?

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 O2 88.5(4) . 1_556 ?
O1 Tb1 O4 84.5(5) . . ?
O1 Tb1 O13 73.4(5) . . ?
O1 Tb1 O14 72.5(5) . . ?
O1 Tb1 N1 146.7(5) . . ?
O1 Tb1 O31 113.3(5) . . ?
O1 Tb1 N5 149.0(5) . . ?
O2 Tb1 N1 69.0(5) 1_556 . ?
O2 Tb1 N5 107.0(5) 1_556 . ?
O4 Tb1 O2 72.9(4) . 1_556 ?
O4 Tb1 N1 110.2(5) . . ?
O4 Tb1 N5 75.1(5) . . ?
O13 Tb1 O2 144.2(5) . 1_556 ?
O13 Tb1 O4 74.8(5) . . ?
O13 Tb1 O14 125.5(5) . . ?
O13 Tb1 N1 138.3(5) . . ?
O13 Tb1 O31 78.8(5) . . ?
O13 Tb1 N5 78.7(5) . . ?
O14 Tb1 O2 74.8(4) . 1_556 ?
O14 Tb1 O4 140.4(5) . . ?
O14 Tb1 N1 77.9(5) . . ?
O14 Tb1 O31 77.4(5) . . ?
O14 Tb1 N5 136.9(5) . . ?
O31 Tb1 O2 137.0(5) . 1_556 ?
O31 Tb1 O4 142.1(5) . . ?
O31 Tb1 N1 73.6(5) . . ?
O31 Tb1 N5 73.4(5) . . ?
N5 Tb1 N1 63.9(6) . . ?
O5 Tb2 O7 124.3(5) . . ?
O5 Tb2 O10 77.8(5) . . ?
O5 Tb2 O12 78.9(5) . . ?
O5 Tb2 O16 142.1(5) . . ?
O5 Tb2 O21 150.0(5) . . ?
O5 Tb2 N4 82.9(5) . . ?
O5 Tb2 N8 79.1(5) . . ?
O7 Tb2 O16 75.6(5) . . ?
O7 Tb2 O21 70.7(5) . . ?
O7 Tb2 N4 141.9(5) . . ?
O7 Tb2 N8 140.0(5) . . ?
O10 Tb2 O7 77.4(5) . . ?
O10 Tb2 O16 76.1(4) . . ?
O10 Tb2 O21 132.2(4) . . ?
O10 Tb2 N4 139.1(5) . . ?
O10 Tb2 N8 77.1(5) . . ?
O12 Tb2 O7 80.7(5) . . ?
O12 Tb2 O10 130.3(5) . . ?
O12 Tb2 O16 139.0(5) . . ?
O12 Tb2 O21 78.6(4) . . ?
O12 Tb2 N4 79.4(5) . . ?
O12 Tb2 N8 139.0(5) . . ?
O16 Tb2 O21 62.2(4) . . ?
O16 Tb2 N4 99.5(5) . . ?
O16 Tb2 N8 68.7(5) . . ?
N4 Tb2 O21 73.7(5) . . ?
N4 Tb2 N8 63.9(6) . . ?
N8 Tb2 O21 106.1(5) . . ?
O1 Tb3 O15 140.5(4) . . ?
O1 Tb3 C1 25.8(4) . . ?
O3 Tb3 O1 70.7(4) . . ?
O3 Tb3 O8 134.9(4) . . ?
O3 Tb3 O15 74.0(4) . . ?
O3 Tb3 O22 86.2(4) . . ?
O3 Tb3 O29 132.8(5) . . ?
O3 Tb3 N2 140.4(5) . . ?
O3 Tb3 C1 76.6(4) . . ?
O3 Tb3 N6 78.7(5) . . ?
O8 Tb3 O1 69.7(4) . . ?
O8 Tb3 O15 130.7(4) . . ?
O8 Tb3 O22 85.1(5) . . ?
O8 Tb3 N2 76.1(5) . . ?
O8 Tb3 C1 77.1(4) . . ?
O8 Tb3 N6 138.7(5) . . ?
O15 Tb3 C1 149.5(4) . . ?
O22 Tb3 O1 50.7(4) . . ?
O22 Tb3 O15 143.1(4) . . ?
O22 Tb3 N2 70.8(5) . . ?
O22 Tb3 C1 25.0(4) . . ?
O22 Tb3 N6 72.6(5) . . ?
O23 Tb3 O1 79.2(5) . . ?
O23 Tb3 O3 74.9(5) . . ?
O23 Tb3 O8 77.4(5) . . ?
O23 Tb3 O15 75.0(5) . . ?
O23 Tb3 O22 129.9(5) . . ?
O23 Tb3 O29 82.9(5) . . ?
O23 Tb3 N2 144.3(5) . . ?
O23 Tb3 C1 104.9(5) . . ?
O23 Tb3 N6 143.1(5) . . ?
O29 Tb3 O1 144.6(4) . . ?
O29 Tb3 O8 76.8(5) . . ?
O29 Tb3 O15 60.0(4) . . ?
O29 Tb3 O22 137.9(5) . . ?
O29 Tb3 N2 68.1(5) . . ?
O29 Tb3 C1 150.3(4) . . ?
O29 Tb3 N6 96.9(5) . . ?
N2 Tb3 O1 112.8(5) . . ?
N2 Tb3 O15 105.6(5) . . ?
N2 Tb3 C1 92.0(5) . . ?
N6 Tb3 O1 115.7(5) . . ?
N6 Tb3 O15 73.2(5) . . ?
N6 Tb3 N2 64.0(5) . . ?
N6 Tb3 C1 93.4(5) . . ?
O6 Tb4 N3 67.7(5) . . ?
O6 Tb4 N7 106.5(5) . . ?
O9 Tb4 O6 75.5(5) . . ?
O9 Tb4 N3 140.6(5) . . ?
O9 Tb4 N7 143.9(5) . . ?
O11 Tb4 O6 76.3(4) . . ?
O11 Tb4 O9 82.0(5) . . ?
O11 Tb4 O17 145.1(5) . . ?
O11 Tb4 O24 126.7(4) . . ?
O11 Tb4 N3 76.1(5) . . ?
O11 Tb4 N7 134.1(5) . . ?
O17 Tb4 O6 72.6(4) . . ?
O17 Tb4 O9 75.3(5) . . ?
O17 Tb4 N3 105.6(5) . . ?
O17 Tb4 N7 71.3(5) . . ?
O24 Tb4 O6 143.8(4) . . ?
O24 Tb4 O9 80.5(5) . . ?
O24 Tb4 O17 75.5(4) . . ?
O24 Tb4 N3 138.7(5) . . ?
O24 Tb4 N7 78.2(5) . . ?
O28 Tb4 O6 142.2(5) . . ?
O28 Tb4 O9 121.3(5) . . ?
O28 Tb4 O11 73.5(5) . . ?
O28 Tb4 O17 141.3(5) . . ?
O28 Tb4 O24 73.8(5) . . ?
O28 Tb4 N3 83.2(5) . . ?
O28 Tb4 N7 79.8(5) . . ?
N3 Tb4 N7 64.0(6) . . ?
O33 Cl1 O36 110.7(13) . . ?
O34 Cl1 O33 110.4(11) . . ?
O34 Cl1 O35 108.6(13) . . ?
O34 Cl1 O36 109.1(13) . . ?
O35 Cl1 O33 110.1(13) . . ?
O35 Cl1 O36 107.9(13) . . ?
O37 Cl2 O38 98.1(17) . . ?
O39 Cl2 O37 118.8(15) . . ?
O39 Cl2 O38 107.8(15) . . ?
O40 Cl2 O37 111.7(16) . . ?
O40 Cl2 O38 105.5(18) . . ?
O40 Cl2 O39 112.9(17) . . ?
Tb1 O1 Tb3 113.1(5) . . ?
C1 O1 Tb1 158.8(10) . . ?
C1 O1 Tb3 87.9(8) . . ?
C28 O2 Tb1 136.7(10) . 1_554 ?
C62 O3 Tb3 135.8(9) . . ?
Tb1 O4 H4A 110.0 . . ?
Tb1 O4 H4B 110.3 . . ?
H4A O4 H4B 103.8 . . ?
C19 O5 Tb2 175.4(13) . . ?
C6 O6 Tb4 141.4(10) . . ?
C5 O7 Tb2 112.8(9) . . ?
C23 O8 Tb3 136.9(10) . . ?
C19 O9 Tb4 113.9(10) . . ?
C9 O10 Tb2 134.6(10) . . ?
C9 O11 Tb4 145.5(10) . . ?
C51 O12 Tb2 143.0(10) . . ?
C62 O13 Tb1 143.7(11) . . ?
C23 O14 Tb1 143.5(11) . . ?
C3 O15 Tb3 119.3(8) . . ?
C3 O15 C63 113.9(13) . . ?
C63 O15 Tb3 126.6(11) . . ?
C28 O16 Tb2 128.2(10) . . ?
Tb4 O17 H17A 109.6 . . ?
Tb4 O17 H17B 109.5 . . ?
H17A O17 H17B 104.3 . . ?
C81 O18 C48 113.1(14) . . ?
C75 O19 C11 111.3(14) . . ?
C43 O20 C41 113.2(13) . . ?
C17 O21 Tb2 120.8(8) . . ?
C17 O21 C39 112.4(13) . . ?
C39 O21 Tb2 124.8(11) . . ?
C1 O22 Tb3 101.3(9) . . ?
C52 O23 Tb3 171.8(13) . . ?
C51 O24 Tb4 136.3(11) . . ?
C132 O25 C30 117.1(16) . . ?
C68 O26 C69 112.5(14) . . ?
C105 O27 C13 114.0(15) . . ?
C5 O28 Tb4 177.5(13) . . ?
C12 N1 Tb1 122.1(11) . . ?
C12 N1 C78 118.2(14) . . ?
C78 N1 Tb1 119.6(11) . . ?
C6 O29 Tb3 134.1(10) . . ?
C29 N2 Tb3 125.0(11) . . ?
C29 N2 C32 116.6(12) . . ?
C32 N2 Tb3 118.3(10) . . ?
O1 C1 Tb3 66.3(6) . . ?
O1 C1 C41 119.1(14) . . ?
O22 C1 Tb3 53.7(6) . . ?
O22 C1 O1 119.9(10) . . ?
O22 C1 C41 120.7(14) . . ?
C41 C1 Tb3 174.4(12) . . ?
C49 N3 Tb4 120.6(11) . . ?
C60 N3 Tb4 123.8(11) . . ?
C60 N3 C49 115.7(13) . . ?
C32 C2 C26 120.0(6) . . ?
C72 C2 C26 120.7(6) . . ?
C72 C2 C32 119.3(7) . . ?
C4 O30 C106 111.2(14) . . ?
C52 O31 Tb1 116.0(10) . . ?
O15 C3 H3 107.6 . . ?
O15 C3 C6 108.9(11) . . ?
O15 C3 C55 111.4(10) . . ?
C6 C3 H3 107.6 . . ?
C55 C3 H3 107.6 . . ?
C55 C3 C6 113.5(9) . . ?
O30 C4 H4 107.6 . . ?
O30 C4 C5 108.5(11) . . ?
O30 C4 C8 114.8(10) . . ?
C5 C4 H4 107.6 . . ?
C8 C4 H4 107.6 . . ?
C8 C4 C5 110.5(11) . . ?
C15 N4 Tb2 119.0(10) . . ?
C40 N4 Tb2 122.0(10) . . ?
C40 N4 C15 118.6(12) . . ?
C42 N5 Tb1 119.4(11) . . ?
C88 N5 Tb1 122.4(11) . . ?
C88 N5 C42 118.2(13) . . ?
O7 C5 C4 115.5(13) . . ?
O28 C5 O7 121.7(10) . . ?
O28 C5 C4 122.7(13) . . ?
O6 C6 O29 123.8(10) . . ?
O6 C6 C3 120.5(14) . . ?
O29 C6 C3 115.5(13) . . ?
C84 O32 C76 111.0(14) . . ?
C54 N6 Tb3 123.3(10) . . ?
C54 N6 C82 116.6(13) . . ?
C82 N6 Tb3 120.0(10) . . ?
C18 C7 H7 119.7 . . ?
C118 C7 H7 119.7 . . ?
C118 C7 C18 120.5(8) . . ?
C58 C8 C4 120.1(8) . . ?
C109 C8 C4 119.3(8) . . ?
C109 C8 C58 120.3(7) . . ?
C71 N7 Tb4 118.8(10) . . ?
C79 N7 Tb4 123.1(11) . . ?
C79 N7 C71 118.0(14) . . ?
O10 C9 C68 116.9(13) . . ?
O11 C9 O10 126.8(10) . . ?
O11 C9 C68 116.3(12) . . ?
C31 C10 C17 120.3(7) . . ?
C31 C10 C57 117.0(7) . . ?
C57 C10 C17 122.5(7) . . ?
O19 C11 H11 108.8 . . ?
O19 C11 C47 108.4(10) . . ?
O19 C11 C52 110.0(11) . . ?
C47 C11 H11 108.8 . . ?
C47 C11 C52 112.0(10) . . ?
C52 C11 H11 108.8 . . ?
N1 C12 H12 118.4 . . ?
N1 C12 C61 123.1(13) . . ?
C61 C12 H12 118.4 . . ?
O27 C13 H13 107.3 . . ?
O27 C13 C44 112.0(11) . . ?
O27 C13 C51 110.0(12) . . ?
C44 C13 H13 107.3 . . ?
C44 C13 C51 112.8(8) . . ?
C51 C13 H13 107.3 . . ?
N8 C14 H14 117.6 . . ?
N8 C14 C80 124.9(13) . . ?
C80 C14 H14 117.6 . . ?
N4 C15 C22 119.5(8) . . ?
N4 C15 C67 121.0(9) . . ?
C22 C15 C67 119.5(7) . . ?
C24 C16 C30 120.3(8) . . ?
C24 C16 C110 117.8(7) . . ?
C110 C16 C30 121.9(7) . . ?
O21 C17 C10 111.4(10) . . ?
O21 C17 H17 108.1 . . ?
O21 C17 C28 108.2(11) . . ?
C10 C17 H17 108.1 . . ?
C10 C17 C28 112.8(9) . . ?
C28 C17 H17 108.1 . . ?
C7 C18 C68 120.8(7) . . ?
C7 C18 C92 118.0(8) . . ?
C92 C18 C68 121.2(7) . . ?
O5 C19 O9 121.7(10) . . ?
O5 C19 C76 120.0(14) . . ?
O9 C19 C76 118.3(13) . . ?
C21 C20 H20 119.9 . . ?
C50 C20 H20 119.9 . . ?
C50 C20 C21 120.3(9) . . ?
C20 C21 H21 120.8 . . ?
C25 C21 C20 118.3(9) . . ?
C25 C21 H21 120.8 . . ?
C15 C22 N8 117.6(9) . . ?
C15 C22 C56 121.5(7) . . ?
C56 C22 N8 120.9(9) . . ?
C14 N8 Tb2 124.4(11) . . ?
C14 N8 C22 116.7(13) . . ?
C22 N8 Tb2 118.8(10) . . ?
O8 C23 C48 117.6(14) . . ?
O14 C23 O8 125.6(10) . . ?
O14 C23 C48 116.7(14) . . ?
C16 C24 H24 119.3 . . ?
C16 C24 C104 121.3(9) . . ?
C104 C24 H24 119.3 . . ?
C21 C25 H25 118.6 . . ?
C27 C25 C21 122.9(9) . . ?
C27 C25 H25 118.6 . . ?
C2 C26 H26 120.8 . . ?
C2 C26 C34 118.4(8) . . ?
C34 C26 H26 120.8 . . ?
C25 C27 C41 121.4(7) . . ?
C25 C27 C45 117.2(7) . . ?
C45 C27 C41 121.4(8) . . ?
O2 C28 O16 125.2(10) . . ?
O2 C28 C17 117.8(13) . . ?
O16 C28 C17 116.9(13) . . ?
N2 C29 H29 117.4 . . ?
N2 C29 C34 125.1(13) . . ?
C34 C29 H29 117.4 . . ?
O25 C30 C16 115.1(11) . . ?
O25 C30 H30 105.6 . . ?
O25 C30 C62 109.8(11) . . ?
C16 C30 H30 105.6 . . ?
C16 C30 C62 114.2(9) . . ?
C62 C30 H30 105.6 . . ?
C10 C31 H31 118.6 . . ?
C125 C31 C10 122.8(9) . . ?
C125 C31 H31 118.6 . . ?
C2 C32 N2 120.7(9) . . ?
C2 C32 C82 120.9(7) . . ?
C82 C32 N2 118.3(8) . . ?
C107 C33 H33 119.7 . . ?
C115 C33 H33 119.7 . . ?
C115 C33 C107 120.5(8) . . ?
C26 C34 H34 120.5 . . ?
C29 C34 C26 119.1(10) . . ?
C29 C34 H34 120.5 . . ?
C37 C35 C48 120.1(7) . . ?
C37 C35 C119 118.4(8) . . ?
C119 C35 C48 121.5(8) . . ?
C42 C36 C87 119.6(7) . . ?
C42 C36 C100 117.2(6) . . ?
C100 C36 C87 123.2(6) . . ?
C35 C37 H37 119.9 . . ?
C35 C37 C73 120.1(9) . . ?
C73 C37 H37 119.9 . . ?
C44 C38 H38 119.7 . . ?
C91 C38 H38 119.7 . . ?
C91 C38 C44 120.6(8) . . ?
O21 C39 H39A 109.5 . . ?
O21 C39 H39B 109.5 . . ?
O21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40 118.9 . . ?
N4 C40 C97 122.2(12) . . ?
C97 C40 H40 118.9 . . ?
O20 C41 C1 111.2(11) . . ?
O20 C41 C27 107.0(10) . . ?
O20 C41 H41 109.0 . . ?
C1 C41 H41 109.0 . . ?
C27 C41 C1 111.7(7) . . ?
C27 C41 H41 109.0 . . ?
C36 C42 N5 121.9(9) . . ?
C78 C42 N5 118.2(9) . . ?
C78 C42 C36 119.8(7) . . ?
O20 C43 H43A 109.5 . . ?
O20 C43 H43B 109.5 . . ?
O20 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 C13 117.6(9) . . ?
C98 C44 C13 122.6(9) . . ?
C98 C44 C38 119.8(7) . . ?
C27 C45 H45 119.4 . . ?
C27 C45 C50 121.3(9) . . ?
C50 C45 H45 119.4 . . ?
C78 C46 C89 118.6(7) . . ?
C78 C46 C116 120.9(7) . . ?
C116 C46 C89 120.3(6) . . ?
C99 C47 C11 123.5(6) . . ?
C127 C47 C11 117.5(6) . . ?
C127 C47 C99 119.0(7) . . ?
O18 C48 C23 110.4(10) . . ?
O18 C48 C35 112.9(10) . . ?
O18 C48 H48 107.2 . . ?
C23 C48 C35 111.7(9) . . ?
C23 C48 H48 107.2 . . ?
C35 C48 H48 107.2 . . ?
C71 C49 N3 118.2(9) . . ?
C111 C49 N3 124.4(9) . . ?
C111 C49 C71 117.4(9) . . ?
C20 C50 C45 119.8(9) . . ?
C20 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
O12 C51 O24 123.6(10) . . ?
O12 C51 C13 116.6(14) . . ?
O24 C51 C13 119.8(14) . . ?
O23 C52 C11 120.3(14) . . ?
O31 C52 O23 121.5(11) . . ?
O31 C52 C11 118.1(14) . . ?
C56 C53 H53 119.1 . . ?
C56 C53 C80 121.8(8) . . ?
C80 C53 H53 119.1 . . ?
N6 C54 H54 118.5 . . ?
N6 C54 C94 123.1(13) . . ?
C94 C54 H54 118.5 . . ?
C65 C55 C3 120.2(7) . . ?
C65 C55 C114 117.9(7) . . ?
C114 C55 C3 121.8(6) . . ?
C22 C56 C53 119.0(6) . . ?
C22 C56 C59 119.0(6) . . ?
C53 C56 C59 121.9(6) . . ?
C10 C57 H57 119.1 . . ?
C96 C57 C10 121.7(9) . . ?
C96 C57 H57 119.1 . . ?
C8 C58 H58 119.8 . . ?
C8 C58 C124 120.4(8) . . ?
C124 C58 H58 119.8 . . ?
C56 C59 H59 120.3 . . ?
C102 C59 C56 119.4(7) . . ?
C102 C59 H59 120.3 . . ?
N3 C60 H60 117.6 . . ?
N3 C60 C117 124.8(12) . . ?
C117 C60 H60 117.6 . . ?
C12 C61 H61 120.8 . . ?
C89 C61 C12 118.5(10) . . ?
C89 C61 H61 120.8 . . ?
O3 C62 C30 115.8(12) . . ?
O13 C62 O3 126.2(10) . . ?
O13 C62 C30 118.0(13) . . ?
O15 C63 H63A 109.5 . . ?
O15 C63 H63B 109.5 . . ?
O15 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C77 C64 H64 119.3 . . ?
C77 C64 C133 121.4(10) . . ?
C133 C64 H64 119.3 . . ?
C55 C65 H65 118.8 . . ?
C55 C65 C85 122.5(9) . . ?
C85 C65 H65 118.8 . . ?
C83 C66 H66 120.5 . . ?
C83 C66 C111 119.0(9) . . ?
C111 C66 H66 120.5 . . ?
C15 C67 C113 119.4(6) . . ?
C102 C67 C15 118.9(7) . . ?
C102 C67 C113 121.7(6) . . ?
O26 C68 C9 111.1(10) . . ?
O26 C68 C18 112.3(8) . . ?
O26 C68 H68 107.5 . . ?
C9 C68 H68 107.5 . . ?
C18 C68 C9 110.6(10) . . ?
C18 C68 H68 107.5 . . ?
O26 C69 H69A 109.5 . . ?
O26 C69 H69B 109.5 . . ?
O26 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C82 C70 C90 120.4(7) . . ?
C82 C70 C108 117.3(6) . . ?
C108 C70 C90 122.2(6) . . ?
C49 C71 N7 118.3(9) . . ?
C107 C71 N7 119.8(9) . . ?
C107 C71 C49 121.8(7) . . ?
C2 C72 H72 119.8 . . ?
C90 C72 C2 120.4(8) . . ?
C90 C72 H72 119.8 . . ?
C37 C73 H73 119.4 . . ?
C74 C73 C37 121.3(10) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 120.6 . . ?
C129 C74 C73 118.8(10) . . ?
C129 C74 H74 120.6 . . ?
O19 C75 H75A 109.5 . . ?
O19 C75 H75B 109.5 . . ?
O19 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 C19 112.8(11) . . ?
O32 C76 H76 108.1 . . ?
O32 C76 C128 108.8(9) . . ?
C19 C76 H76 108.1 . . ?
C19 C76 C128 110.7(10) . . ?
C128 C76 H76 108.1 . . ?
C64 C77 H77 119.4 . . ?
C128 C77 C64 121.3(9) . . ?
C128 C77 H77 119.4 . . ?
C42 C78 N1 118.8(9) . . ?
C42 C78 C46 119.9(7) . . ?
C46 C78 N1 121.2(10) . . ?
N7 C79 H79 117.9 . . ?
N7 C79 C115 124.2(13) . . ?
C115 C79 H79 117.9 . . ?
C14 C80 C53 116.4(10) . . ?
C14 C80 H80 121.8 . . ?
C53 C80 H80 121.8 . . ?
O18 C81 H81A 109.5 . . ?
O18 C81 H81B 109.5 . . ?
O18 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C32 C82 N6 118.5(9) . . ?
C70 C82 N6 122.3(9) . . ?
C70 C82 C32 119.2(7) . . ?
C66 C83 H83 119.9 . . ?
C66 C83 C107 120.3(7) . . ?
C107 C83 H83 119.9 . . ?
O32 C84 H84A 109.5 . . ?
O32 C84 H84B 109.5 . . ?
O32 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C65 C85 H85 121.6 . . ?
C65 C85 C103 116.9(9) . . ?
C103 C85 H85 121.6 . . ?
C88 C86 H86 120.4 . . ?
C88 C86 C100 119.3(10) . . ?
C100 C86 H86 120.4 . . ?
C36 C87 H87 119.4 . . ?
C116 C87 C36 121.2(8) . . ?
C116 C87 H87 119.4 . . ?
N5 C88 C86 121.6(13) . . ?
N5 C88 H88 119.2 . . ?
C86 C88 H88 119.2 . . ?
C46 C89 H89 119.9 . . ?
C61 C89 C46 120.1(8) . . ?
C61 C89 H89 119.9 . . ?
C70 C90 H90 120.1 . . ?
C72 C90 C70 119.8(7) . . ?
C72 C90 H90 120.1 . . ?
C38 C91 H91 120.1 . . ?
C38 C91 C122 119.8(9) . . ?
C122 C91 H91 120.1 . . ?
C18 C92 H92 118.5 . . ?
C131 C92 C18 122.9(9) . . ?
C131 C92 H92 118.5 . . ?
C111 C93 H93 121.2 . . ?
C117 C93 H93 121.2 . . ?
C117 C93 C111 117.6(12) . . ?
C54 C94 H94 120.8 . . ?
C54 C94 C108 118.4(10) . . ?
C108 C94 H94 120.8 . . ?
C96 C95 H95 120.1 . . ?
C96 C95 C125 119.9(9) . . ?
C125 C95 H95 120.1 . . ?
C57 C96 H96 120.1 . . ?
C95 C96 C57 119.7(10) . . ?
C95 C96 H96 120.1 . . ?
C40 C97 H97 120.5 . . ?
C113 C97 C40 119.0(10) . . ?
C113 C97 H97 120.5 . . ?
C44 C98 H98 120.2 . . ?
C44 C98 C123 119.6(8) . . ?
C123 C98 H98 120.2 . . ?
C47 C99 H99 118.9 . . ?
C47 C99 C130 122.1(8) . . ?
C130 C99 H99 118.9 . . ?
C36 C100 C86 121.7(9) . . ?
C36 C100 H100 119.1 . . ?
C86 C100 H100 119.1 . . ?
C126 C101 H101 118.9 . . ?
C128 C101 H101 118.9 . . ?
C128 C101 C126 122.3(9) . . ?
C59 C102 H102 119.2 . . ?
C67 C102 C59 121.6(7) . . ?
C67 C102 H102 119.2 . . ?
C85 C103 H103 118.3 . . ?
C120 C103 C85 123.3(9) . . ?
C120 C103 H103 118.3 . . ?
C24 C104 H104 119.7 . . ?
C24 C104 C134 120.5(10) . . ?
C134 C104 H104 119.7 . . ?
O27 C105 H10A 109.5 . . ?
O27 C105 H10B 109.5 . . ?
O27 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
O30 C106 H10D 109.5 . . ?
O30 C106 H10E 109.5 . . ?
O30 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C71 C107 C33 119.3(6) . . ?
C71 C107 C83 119.3(7) . . ?
C83 C107 C33 121.4(6) . . ?
C70 C108 C94 122.2(8) . . ?
C70 C108 H108 118.9 . . ?
C94 C108 H108 118.9 . . ?
C8 C109 H109 120.2 . . ?
C121 C109 C8 119.6(8) . . ?
C121 C109 H109 120.2 . . ?
C16 C110 H110 119.4 . . ?
C112 C110 C16 121.2(9) . . ?
C112 C110 H110 119.4 . . ?
C49 C111 C66 122.2(9) . . ?
C49 C111 C93 116.9(7) . . ?
C66 C111 C93 120.7(7) . . ?
C110 C112 H112 119.7 . . ?
C134 C112 C110 120.7(10) . . ?
C134 C112 H112 119.7 . . ?
C67 C113 H113 120.1 . . ?
C97 C113 C67 119.7(8) . . ?
C97 C113 H113 120.1 . . ?
C55 C114 H114 118.9 . . ?
C120 C114 C55 122.3(9) . . ?
C120 C114 H114 118.9 . . ?
C33 C115 C79 118.1(10) . . ?
C33 C115 H115 120.9 . . ?
C79 C115 H115 120.9 . . ?
C46 C116 H116 120.7 . . ?
C87 C116 C46 118.5(7) . . ?
C87 C116 H116 120.7 . . ?
C60 C117 C93 120.6(11) . . ?
C60 C117 H117 119.7 . . ?
C93 C117 H117 119.7 . . ?
C7 C118 H118 120.0 . . ?
C7 C118 C137 120.0(10) . . ?
C137 C118 H118 120.0 . . ?
C35 C119 H119 119.2 . . ?
C35 C119 C129 121.6(9) . . ?
C129 C119 H119 119.2 . . ?
C103 C120 C114 117.1(9) . . ?
C103 C120 H120 121.5 . . ?
C114 C120 H120 121.5 . . ?
C109 C121 H121 120.2 . . ?
C138 C121 C109 119.6(9) . . ?
C138 C121 H121 120.2 . . ?
C91 C122 H122 120.2 . . ?
C123 C122 C91 119.6(9) . . ?
C123 C122 H122 120.2 . . ?
C98 C123 H123 119.6 . . ?
C122 C123 C98 120.7(9) . . ?
C122 C123 H123 119.6 . . ?
C58 C124 H124 120.6 . . ?
C138 C124 C58 118.7(9) . . ?
C138 C124 H124 120.6 . . ?
C31 C125 C95 118.7(9) . . ?
C31 C125 H125 120.6 . . ?
C95 C125 H125 120.6 . . ?
C101 C126 H126 119.8 . . ?
C101 C126 C133 120.3(10) . . ?
C133 C126 H126 119.8 . . ?
C47 C127 H127 120.4 . . ?
C47 C127 C136 119.2(8) . . ?
C136 C127 H127 120.4 . . ?
C77 C128 C76 121.2(7) . . ?
C77 C128 C101 116.9(7) . . ?
C101 C128 C76 121.8(6) . . ?
C74 C129 C119 119.8(10) . . ?
C74 C129 H129 120.1 . . ?
C119 C129 H129 120.1 . . ?
C99 C130 H130 120.8 . . ?
C99 C130 C135 118.4(9) . . ?
C135 C130 H130 120.8 . . ?
C92 C131 H131 121.2 . . ?
C92 C131 C137 117.6(9) . . ?
C137 C131 H131 121.2 . . ?
O25 C132 H13A 109.5 . . ?
O25 C132 H13B 109.5 . . ?
O25 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C64 C133 C126 117.7(10) . . ?
C64 C133 H133 121.1 . . ?
C126 C133 H133 121.1 . . ?
C104 C134 H134 120.8 . . ?
C112 C134 C104 118.4(10) . . ?
C112 C134 H134 120.8 . . ?
C130 C135 H135 120.1 . . ?
C136 C135 C130 119.8(10) . . ?
C136 C135 H135 120.1 . . ?
C127 C136 H136 119.4 . . ?
C135 C136 C127 121.3(10) . . ?
C135 C136 H136 119.4 . . ?
C118 C137 C131 120.9(9) . . ?
C118 C137 H137 119.5 . . ?
C131 C137 H137 119.5 . . ?
C121 C138 C124 121.2(10) . . ?
C121 C138 H138 119.4 . . ?
C124 C138 H138 119.4 . . ?
H41A O41 H41B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 Tb3 173(3) . . . . ?
Tb1 O1 C1 O22 177(2) . . . . ?
Tb1 O1 C1 C41 -9(4) . . . . ?
Tb1 O2 C28 O16 10(3) 1_554 . . . ?
Tb1 O2 C28 C17 -167.2(9) 1_554 . . . ?
Tb1 O13 C62 O3 4(3) . . . . ?
Tb1 O13 C62 C30 -176.6(13) . . . . ?
Tb1 O14 C23 O8 21(3) . . . . ?
Tb1 O14 C23 C48 -160.9(12) . . . . ?
Tb1 N1 C12 C61 178.2(13) . . . . ?
Tb1 N1 C78 C42 -3(2) . . . . ?
Tb1 N1 C78 C46 179.1(10) . . . . ?
Tb1 O31 C52 O23 10(2) . . . . ?
Tb1 O31 C52 C11 -172.0(10) . . . . ?
Tb1 N5 C42 C36 -179.7(10) . . . . ?
Tb1 N5 C42 C78 -0.1(18) . . . . ?
Tb1 N5 C88 C86 -178.2(13) . . . . ?
Tb2 O7 C5 O28 5(2) . . . . ?
Tb2 O7 C5 C4 -172.9(11) . . . . ?
Tb2 O10 C9 O11 -16(3) . . . . ?
Tb2 O10 C9 C68 164.0(9) . . . . ?
Tb2 O12 C51 O24 -16(3) . . . . ?
Tb2 O12 C51 C13 165.8(12) . . . . ?
Tb2 O16 C28 O2 158.8(14) . . . . ?
Tb2 O16 C28 C17 -24(2) . . . . ?
Tb2 O21 C17 C10 115.6(8) . . . . ?
Tb2 O21 C17 C28 -8.9(14) . . . . ?
Tb2 N4 C15 C22 10(2) . . . . ?
Tb2 N4 C15 C67 -171.2(11) . . . . ?
Tb2 N4 C40 C97 173.5(13) . . . . ?
Tb3 O1 C1 O22 3.6(15) . . . . ?
Tb3 O1 C1 C41 178.3(11) . . . . ?
Tb3 O3 C62 O13 -22(3) . . . . ?
Tb3 O3 C62 C30 157.7(11) . . . . ?
Tb3 O8 C23 O14 4(3) . . . . ?
Tb3 O8 C23 C48 -174.8(9) . . . . ?
Tb3 O15 C3 C6 -11.9(14) . . . . ?
Tb3 O15 C3 C55 114.0(8) . . . . ?
Tb3 O22 C1 O1 -4.1(17) . . . . ?
Tb3 O22 C1 C41 -178.7(10) . . . . ?
Tb3 O29 C6 O6 169.5(14) . . . . ?
Tb3 O29 C6 C3 -15(3) . . . . ?
Tb3 N2 C29 C34 -174.0(11) . . . . ?
Tb3 N2 C32 C2 173.4(9) . . . . ?
Tb3 N2 C32 C82 -6.9(17) . . . . ?
Tb3 N6 C54 C94 176.1(12) . . . . ?
Tb3 N6 C82 C32 6.8(19) . . . . ?
Tb3 N6 C82 C70 -174.3(10) . . . . ?
Tb4 O6 C6 O29 3(4) . . . . ?
Tb4 O6 C6 C3 -171.3(10) . . . . ?
Tb4 O9 C19 O5 -1(2) . . . . ?
Tb4 O9 C19 C76 -179.0(10) . . . . ?
Tb4 O11 C9 O10 -10(4) . . . . ?
Tb4 O11 C9 C68 169.7(13) . . . . ?
Tb4 O24 C51 O12 40(3) . . . . ?
Tb4 O24 C51 C13 -141.5(12) . . . . ?
Tb4 N3 C49 C71 -1(2) . . . . ?
Tb4 N3 C49 C111 177.9(14) . . . . ?
Tb4 N3 C60 C117 179.6(14) . . . . ?
Tb4 N7 C71 C49 -5(2) . . . . ?
Tb4 N7 C71 C107 178.7(12) . . . . ?
Tb4 N7 C79 C115 -177.0(15) . . . . ?
O1 C1 C41 O20 -133.9(15) . . . . ?
O1 C1 C41 C27 106.6(16) . . . . ?
O5 C19 C76 O32 44(2) . . . . ?
O5 C19 C76 C128 -79(2) . . . . ?
O8 C23 C48 O18 38.8(19) . . . . ?
O8 C23 C48 C35 -87.7(16) . . . . ?
O9 C19 C76 O32 -138.7(17) . . . . ?
O9 C19 C76 C128 99.2(19) . . . . ?
O10 C9 C68 O26 14(2) . . . . ?
O10 C9 C68 C18 -111.5(15) . . . . ?
O11 C9 C68 O26 -165.7(15) . . . . ?
O11 C9 C68 C18 68.9(18) . . . . ?
O14 C23 C48 O18 -139.8(15) . . . . ?
O14 C23 C48 C35 93.8(17) . . . . ?
O15 C3 C6 O6 -168.8(17) . . . . ?
O15 C3 C6 O29 16(2) . . . . ?
O15 C3 C55 C65 -69.6(13) . . . . ?
O15 C3 C55 C114 106.8(12) . . . . ?
O19 C11 C47 C99 -121.2(14) . . . . ?
O19 C11 C47 C127 57.2(15) . . . . ?
O19 C11 C52 O23 -140.1(17) . . . . ?
O19 C11 C52 O31 42(2) . . . . ?
O21 C17 C28 O2 -163.3(15) . . . . ?
O21 C17 C28 O16 19.2(19) . . . . ?
O22 C1 C41 O20 40.8(17) . . . . ?
O22 C1 C41 C27 -78.7(17) . . . . ?
O25 C30 C62 O3 168.7(14) . . . . ?
O25 C30 C62 O13 -11(2) . . . . ?
O27 C13 C44 C38 -61.3(12) . . . . ?
O27 C13 C44 C98 118.7(13) . . . . ?
O27 C13 C51 O12 -180.0(14) . . . . ?
O27 C13 C51 O24 2(2) . . . . ?
N1 C12 C61 C89 -2(3) . . . . ?
N2 C29 C34 C26 0(2) . . . . ?
N2 C32 C82 N6 0(2) . . . . ?
N2 C32 C82 C70 -178.7(13) . . . . ?
N3 C49 C71 N7 4(2) . . . . ?
N3 C49 C71 C107 -179.8(16) . . . . ?
N3 C49 C111 C66 178.4(18) . . . . ?
N3 C49 C111 C93 3(3) . . . . ?
N3 C60 C117 C93 2(3) . . . . ?
C2 C26 C34 C29 -2.7(19) . . . . ?
C2 C32 C82 N6 179.9(13) . . . . ?
C2 C32 C82 C70 1.0(19) . . . . ?
C2 C72 C90 C70 0.3(19) . . . . ?
O30 C4 C5 O7 -166.4(16) . . . . ?
O30 C4 C5 O28 16(2) . . . . ?
O30 C4 C8 C58 158.5(14) . . . . ?
O30 C4 C8 C109 -27.1(18) . . . . ?
C3 C55 C65 C85 175.4(12) . . . . ?
C3 C55 C114 C120 -175.9(11) . . . . ?
C4 C8 C58 C124 178.5(13) . . . . ?
C4 C8 C109 C121 -176.5(14) . . . . ?
N4 C15 C22 N8 -2(2) . . . . ?
N4 C15 C22 C56 179.4(15) . . . . ?
N4 C15 C67 C102 179.2(15) . . . . ?
N4 C15 C67 C113 -2(2) . . . . ?
N4 C40 C97 C113 -3(3) . . . . ?
N5 C42 C78 N1 2(2) . . . . ?
N5 C42 C78 C46 180.0(14) . . . . ?
C5 C4 C8 C58 -78.3(17) . . . . ?
C5 C4 C8 C109 96.0(16) . . . . ?
C6 C3 C55 C65 53.8(17) . . . . ?
C6 C3 C55 C114 -129.8(13) . . . . ?
O32 C76 C128 C77 -174.9(12) . . . . ?
O32 C76 C128 C101 9.5(17) . . . . ?
N6 C54 C94 C108 0(2) . . . . ?
C7 C18 C68 O26 170.4(12) . . . . ?
C7 C18 C68 C9 -64.9(16) . . . . ?
C7 C18 C92 C131 -2(2) . . . . ?
C7 C118 C137 C131 1(2) . . . . ?
C8 C4 C5 O7 67(2) . . . . ?
C8 C4 C5 O28 -110.6(19) . . . . ?
C8 C58 C124 C138 -3(2) . . . . ?
C8 C109 C121 C138 -1(3) . . . . ?
N7 C71 C107 C33 -3(2) . . . . ?
N7 C71 C107 C83 176.6(16) . . . . ?
N7 C79 C115 C33 0(3) . . . . ?
C10 C17 C28 O2 73.0(19) . . . . ?
C10 C17 C28 O16 -104.5(17) . . . . ?
C10 C31 C125 C95 2(2) . . . . ?
C10 C57 C96 C95 -3(2) . . . . ?
C11 C47 C99 C130 179.1(13) . . . . ?
C11 C47 C127 C136 179.4(12) . . . . ?
C12 N1 C78 C42 173.3(16) . . . . ?
C12 N1 C78 C46 -5(2) . . . . ?
C12 C61 C89 C46 4(2) . . . . ?
C13 C44 C98 C123 -179.9(10) . . . . ?
C15 N4 C40 C97 0(3) . . . . ?
C15 C22 N8 Tb2 -6.6(19) . . . . ?
C15 C22 N8 C14 176.7(16) . . . . ?
C15 C22 C56 C53 -175.5(15) . . . . ?
C15 C22 C56 C59 1(2) . . . . ?
C15 C67 C102 C59 2(2) . . . . ?
C15 C67 C113 C97 0(2) . . . . ?
C16 C24 C104 C134 3.3(18) . . . . ?
C16 C30 C62 O3 38(2) . . . . ?
C16 C30 C62 O13 -142.1(16) . . . . ?
C16 C110 C112 C134 -1.3(18) . . . . ?
C17 C10 C31 C125 174.7(12) . . . . ?
C17 C10 C57 C96 -174.2(12) . . . . ?
C18 C7 C118 C137 1(2) . . . . ?
C18 C92 C131 C137 3(2) . . . . ?
C19 C76 C128 C77 -50.4(17) . . . . ?
C19 C76 C128 C101 134.0(13) . . . . ?
C20 C21 C25 C27 -1.2(16) . . . . ?
C21 C20 C50 C45 -2.0(17) . . . . ?
C21 C25 C27 C41 -174.5(10) . . . . ?
C21 C25 C27 C45 4.1(15) . . . . ?
C22 C15 C67 C102 -2(2) . . . . ?
C22 C15 C67 C113 176.2(14) . . . . ?
C22 C56 C59 C102 -2(2) . . . . ?
N8 C14 C80 C53 0(3) . . . . ?
N8 C22 C56 C53 6(2) . . . . ?
N8 C22 C56 C59 -177.0(15) . . . . ?
C24 C16 C30 O25 -75.3(13) . . . . ?
C24 C16 C30 C62 53.0(18) . . . . ?
C24 C16 C110 C112 0.0(17) . . . . ?
C24 C104 C134 C112 -4.5(18) . . . . ?
C25 C27 C41 O20 114.9(12) . . . . ?
C25 C27 C41 C1 -123.2(13) . . . . ?
C25 C27 C45 C50 -6.0(15) . . . . ?
C26 C2 C32 N2 1.3(19) . . . . ?
C26 C2 C32 C82 -178.4(12) . . . . ?
C26 C2 C72 C90 177.8(12) . . . . ?
C27 C45 C50 C20 5.1(16) . . . . ?
C29 N2 C32 C2 -4(2) . . . . ?
C29 N2 C32 C82 176.2(14) . . . . ?
C30 C16 C24 C104 -179.6(11) . . . . ?
C30 C16 C110 C112 178.6(11) . . . . ?
C31 C10 C17 O21 -65.8(13) . . . . ?
C31 C10 C17 C28 56.1(17) . . . . ?
C31 C10 C57 C96 0.3(18) . . . . ?
C32 N2 C29 C34 3(2) . . . . ?
C32 C2 C26 C34 1.8(19) . . . . ?
C32 C2 C72 C90 -1.6(19) . . . . ?
C35 C37 C73 C74 0.5(18) . . . . ?
C35 C119 C129 C74 0.1(18) . . . . ?
C36 C42 C78 N1 -178.5(14) . . . . ?
C36 C42 C78 C46 0(2) . . . . ?
C36 C87 C116 C46 -1(2) . . . . ?
C37 C35 C48 O18 156.7(11) . . . . ?
C37 C35 C48 C23 -78.2(15) . . . . ?
C37 C35 C119 C129 -0.4(17) . . . . ?
C37 C73 C74 C129 -0.9(18) . . . . ?
C38 C44 C98 C123 0.0(15) . . . . ?
C38 C91 C122 C123 1.2(15) . . . . ?
C39 O21 C17 C10 -80.1(14) . . . . ?
C39 O21 C17 C28 155.4(14) . . . . ?
C40 N4 C15 C22 -175.9(16) . . . . ?
C40 N4 C15 C67 3(3) . . . . ?
C40 C97 C113 C67 3(2) . . . . ?
C41 C27 C45 C50 172.6(10) . . . . ?
C42 N5 C88 C86 -2(3) . . . . ?
C42 C36 C87 C116 3(2) . . . . ?
C42 C36 C100 C86 2(2) . . . . ?
C43 O20 C41 C1 57.8(18) . . . . ?
C43 O20 C41 C27 180.0(14) . . . . ?
C44 C13 C51 O12 54(2) . . . . ?
C44 C13 C51 O24 -124.2(16) . . . . ?
C44 C38 C91 C122 -0.9(16) . . . . ?
C44 C98 C123 C122 0.3(15) . . . . ?
C45 C27 C41 O20 -63.7(11) . . . . ?
C45 C27 C41 C1 58.3(16) . . . . ?
C47 C11 C52 O23 99.1(18) . . . . ?
C47 C11 C52 O31 -78.6(19) . . . . ?
C47 C99 C130 C135 -2(2) . . . . ?
C47 C127 C136 C135 5(2) . . . . ?
C48 C35 C37 C73 177.6(10) . . . . ?
C48 C35 C119 C129 -177.8(10) . . . . ?
C49 N3 C60 C117 -1(3) . . . . ?
C49 C71 C107 C33 -179.3(15) . . . . ?
C49 C71 C107 C83 0(3) . . . . ?
C50 C20 C21 C25 0.0(16) . . . . ?
C51 C13 C44 C38 63.5(17) . . . . ?
C51 C13 C44 C98 -116.5(14) . . . . ?
C52 C11 C47 C99 0.4(19) . . . . ?
C52 C11 C47 C127 178.9(13) . . . . ?
C53 C56 C59 C102 174.7(15) . . . . ?
C54 N6 C82 C32 -174.6(15) . . . . ?
C54 N6 C82 C70 4(2) . . . . ?
C54 C94 C108 C70 1.2(19) . . . . ?
C55 C3 C6 O6 66(2) . . . . ?
C55 C3 C6 O29 -108.7(17) . . . . ?
C55 C65 C85 C103 0(2) . . . . ?
C55 C114 C120 C103 2(2) . . . . ?
C56 C22 N8 Tb2 171.6(11) . . . . ?
C56 C22 N8 C14 -5(2) . . . . ?
C56 C53 C80 C14 2(3) . . . . ?
C56 C59 C102 C67 0(2) . . . . ?
C57 C10 C17 O21 108.5(13) . . . . ?
C57 C10 C17 C28 -129.6(13) . . . . ?
C57 C10 C31 C125 0.1(19) . . . . ?
C58 C8 C109 C121 -2(2) . . . . ?
C58 C124 C138 C121 1(2) . . . . ?
C60 N3 C49 C71 179.2(16) . . . . ?
C60 N3 C49 C111 -2(3) . . . . ?
C63 O15 C3 C6 162.8(16) . . . . ?
C63 O15 C3 C55 -71.3(16) . . . . ?
C64 C77 C128 C76 -177.8(12) . . . . ?
C64 C77 C128 C101 -2.0(19) . . . . ?
C65 C55 C114 C120 0.5(18) . . . . ?
C65 C85 C103 C120 3(2) . . . . ?
C66 C83 C107 C33 179.0(16) . . . . ?
C66 C83 C107 C71 -1(2) . . . . ?
C67 C15 C22 N8 179.1(15) . . . . ?
C67 C15 C22 C56 1(2) . . . . ?
C68 C18 C92 C131 -179.3(12) . . . . ?
C69 O26 C68 C9 152.8(15) . . . . ?
C69 O26 C68 C18 -82.7(16) . . . . ?
C71 N7 C79 C115 -1(3) . . . . ?
C71 C49 C111 C66 -3(3) . . . . ?
C71 C49 C111 C93 -177.9(17) . . . . ?
C72 C2 C26 C34 -177.6(13) . . . . ?
C72 C2 C32 N2 -179.3(13) . . . . ?
C72 C2 C32 C82 1.0(18) . . . . ?
C73 C74 C129 C119 0.5(18) . . . . ?
C75 O19 C11 C47 178.7(14) . . . . ?
C75 O19 C11 C52 55.8(19) . . . . ?
C77 C64 C133 C126 -3.4(19) . . . . ?
C78 N1 C12 C61 2(3) . . . . ?
C78 C46 C89 C61 -6.4(18) . . . . ?
C78 C46 C116 C87 -1.9(19) . . . . ?
C79 N7 C71 C49 179.0(17) . . . . ?
C79 N7 C71 C107 3(3) . . . . ?
C80 C14 N8 Tb2 -174.4(14) . . . . ?
C80 C14 N8 C22 2(3) . . . . ?
C80 C53 C56 C22 -5(3) . . . . ?
C80 C53 C56 C59 178.8(17) . . . . ?
C81 O18 C48 C23 166.1(16) . . . . ?
C81 O18 C48 C35 -68.1(18) . . . . ?
C82 N6 C54 C94 -2(3) . . . . ?
C82 C70 C90 C72 1.7(18) . . . . ?
C82 C70 C108 C94 0.6(17) . . . . ?
C83 C66 C111 C49 2(3) . . . . ?
C83 C66 C111 C93 177.5(17) . . . . ?
C84 O32 C76 C19 67.6(18) . . . . ?
C84 O32 C76 C128 -169.2(14) . . . . ?
C85 C103 C120 C114 -3(2) . . . . ?
C87 C36 C42 N5 177.3(14) . . . . ?
C87 C36 C42 C78 -2(2) . . . . ?
C87 C36 C100 C86 -179.4(16) . . . . ?
C88 N5 C42 C36 4(2) . . . . ?
C88 N5 C42 C78 -176.6(15) . . . . ?
C88 C86 C100 C36 0(3) . . . . ?
C89 C46 C78 N1 7(2) . . . . ?
C89 C46 C78 C42 -171.3(12) . . . . ?
C89 C46 C116 C87 171.7(12) . . . . ?
C90 C70 C82 N6 178.8(13) . . . . ?
C90 C70 C82 C32 -2.3(19) . . . . ?
C90 C70 C108 C94 178.4(11) . . . . ?
C91 C38 C44 C13 -179.7(10) . . . . ?
C91 C38 C44 C98 0.3(15) . . . . ?
C91 C122 C123 C98 -0.9(16) . . . . ?
C92 C18 C68 O26 -12.0(16) . . . . ?
C92 C18 C68 C9 112.8(14) . . . . ?
C92 C131 C137 C118 -2(2) . . . . ?
C96 C95 C125 C31 -4.7(18) . . . . ?
C99 C47 C127 C136 -2(2) . . . . ?
C99 C130 C135 C136 4(2) . . . . ?
C100 C36 C42 N5 -4(2) . . . . ?
C100 C36 C42 C78 176.7(13) . . . . ?
C100 C36 C87 C116 -176.0(14) . . . . ?
C100 C86 C88 N5 0(3) . . . . ?
C101 C126 C133 C64 4.2(19) . . . . ?
C102 C67 C113 C97 177.9(14) . . . . ?
C105 O27 C13 C44 -67.6(18) . . . . ?
C105 O27 C13 C51 166.1(16) . . . . ?
C106 O30 C4 C5 154.1(16) . . . . ?
C106 O30 C4 C8 -81.7(18) . . . . ?
C107 C33 C115 C79 0(3) . . . . ?
C108 C70 C82 N6 -3(2) . . . . ?
C108 C70 C82 C32 175.5(12) . . . . ?
C108 C70 C90 C72 -176.0(12) . . . . ?
C109 C8 C58 C124 4(2) . . . . ?
C109 C121 C138 C124 1(3) . . . . ?
C110 C16 C24 C104 -1.1(17) . . . . ?
C110 C16 C30 O25 106.2(15) . . . . ?
C110 C16 C30 C62 -125.5(14) . . . . ?
C110 C112 C134 C104 3.5(18) . . . . ?
C111 C49 C71 N7 -175.1(16) . . . . ?
C111 C49 C71 C107 1(2) . . . . ?
C111 C66 C83 C107 -1(3) . . . . ?
C111 C93 C117 C60 0(3) . . . . ?
C113 C67 C102 C59 -176.8(14) . . . . ?
C114 C55 C65 C85 -1(2) . . . . ?
C115 C33 C107 C71 2(2) . . . . ?
C115 C33 C107 C83 -177.6(16) . . . . ?
C116 C46 C78 N1 -179.4(14) . . . . ?
C116 C46 C78 C42 3(2) . . . . ?
C116 C46 C89 C61 179.8(12) . . . . ?
C117 C93 C111 C49 -2(3) . . . . ?
C117 C93 C111 C66 -177.4(19) . . . . ?
C118 C7 C18 C68 177.6(12) . . . . ?
C118 C7 C18 C92 0(2) . . . . ?
C119 C35 C37 C73 0.1(16) . . . . ?
C119 C35 C48 O18 -25.9(15) . . . . ?
C119 C35 C48 C23 99.2(14) . . . . ?
C125 C95 C96 C57 5(2) . . . . ?
C126 C101 C128 C76 178.6(12) . . . . ?
C126 C101 C128 C77 2.8(19) . . . . ?
C127 C47 C99 C130 1(2) . . . . ?
C128 C101 C126 C133 -4(2) . . . . ?
C130 C135 C136 C127 -6(2) . . . . ?
C132 O25 C30 C16 -65(2) . . . . ?
C132 O25 C30 C62 164.6(18) . . . . ?
C133 C64 C77 C128 2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# R-Tb-phen RESULTS (APPEND TO CIF)
_vrf_PLAT420_R-Tb-phen           
;
PROBLEM: ALERT: D-H Bond Without Acceptor  O41 
RESPONSE: This is caused by the uncertainly about the direction of H atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S-Eu
_database_code_depnum_ccdc_archive 'CCDC 2379932'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Eu O8, Cl O4'
_chemical_formula_sum            'C18 H22 Cl Eu O12'
_chemical_formula_weight         617.76
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.7671(4)
_cell_length_b                   19.0219(3)
_cell_length_c                   6.25350(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2232.41(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40020
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.61
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    21.774
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            35515
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.417
_diffrn_reflns_theta_min         3.308
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                3911
_reflns_number_total             4108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 1537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+4.7291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O15(0.5) O10(0.5) O11(0.5) O9(0.5) O14(0.5) O13(0.5)
4.a Rotating group:
 O1(H1A,H1B), O3(H3A,H3B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C11(H11)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C8(H8), C7(H7), C6(H6), C14(H14), C15(H15), C16(H16),
 C17(H17), C13(H13)
4.d Fitted hexagon refined as free rotating group:
 C5(C4,C3,C8,C7,C6), C14(C15,C16,C17,C12,C13)
4.e Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.71596(2) 0.35841(2) 0.57502(5) 0.00956(9) Uani 1 1 d . . . . .
Cl00 Cl 0.46876(8) 0.30004(9) 0.1368(2) 0.0299(4) Uani 1 1 d . . . . .
O8 O 0.8669(2) 0.54264(19) -0.0123(6) 0.0156(8) Uani 1 1 d . . . . .
O4 O 0.7893(2) 0.4302(2) 0.3713(6) 0.0211(9) Uani 1 1 d . . . . .
O2 O 0.7185(2) 0.29654(18) 0.8959(6) 0.0191(8) Uani 1 1 d . . . . .
O7 O 0.7474(2) 0.23962(19) 1.4274(6) 0.0181(8) Uani 1 1 d . . . . .
O1 O 0.5982(2) 0.3098(2) 0.6165(7) 0.0228(9) Uani 1 1 d . . . . .
H1A H 0.567844 0.333416 0.540589 0.034 Uiso 1 1 d GR . . . .
H1B H 0.583441 0.315811 0.746592 0.034 Uiso 1 1 d GR . . . .
O6 O 0.7775(2) 0.54491(19) 0.3060(6) 0.0174(8) Uani 1 1 d . . . . .
O3 O 0.8436(2) 0.3433(2) 0.6639(6) 0.0210(9) Uani 1 1 d . . . . .
H3A H 0.869175 0.342309 0.548136 0.031 Uiso 1 1 d GR . . . .
H3B H 0.850704 0.302132 0.720445 0.031 Uiso 1 1 d GR . . . .
O5 O 0.6841(2) 0.3355(2) 1.2158(6) 0.0181(8) Uani 1 1 d . . . . .
O12 O 0.4078(2) 0.2586(2) 0.0797(8) 0.0336(10) Uani 1 1 d . . . . .
C2 C 0.7551(3) 0.2312(3) 1.1992(8) 0.0158(11) Uani 1 1 d . . . . .
H2 H 0.806721 0.234633 1.161460 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7154(3) 0.2929(3) 1.0970(8) 0.0141(10) Uani 1 1 d . . . . .
C11 C 0.8606(3) 0.4772(3) 0.0987(9) 0.0134(10) Uani 1 1 d . . . . .
H11 H 0.845153 0.440142 -0.004731 0.016 Uiso 1 1 calc R . . . .
C1 C 0.7850(4) 0.1857(3) 1.5463(9) 0.0318(15) Uani 1 1 d . . . . .
H1C H 0.835147 0.184976 1.502293 0.048 Uiso 1 1 calc GR . . . .
H1D H 0.763393 0.139786 1.517304 0.048 Uiso 1 1 calc GR . . . .
H1E H 0.782005 0.195882 1.699662 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.9073(3) 0.5347(3) -0.2075(10) 0.0228(13) Uani 1 1 d . . . . .
H18A H 0.883752 0.500175 -0.300047 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.955499 0.518438 -0.173387 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.909910 0.580017 -0.281487 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.8042(3) 0.4850(3) 0.2703(9) 0.0147(11) Uani 1 1 d . . . . .
C5 C 0.7493(2) 0.04335(17) 0.9941(6) 0.0279(15) Uani 1 1 d . . . . .
H5 H 0.781856 0.007903 0.950485 0.033 Uiso 1 1 calc R . . . .
C4 C 0.77443(15) 0.10864(19) 1.0594(6) 0.0233(12) Uani 1 1 d G . . . .
H4 H 0.824186 0.117825 1.060413 0.028 Uiso 1 1 calc R . . . .
C3 C 0.72677(18) 0.16051(15) 1.1231(6) 0.0166(12) Uani 1 1 d G . . . .
C8 C 0.65397(17) 0.14707(17) 1.1216(6) 0.0217(12) Uani 1 1 d G . . . .
H8 H 0.621402 0.182517 1.165171 0.026 Uiso 1 1 calc R . . . .
C7 C 0.62883(16) 0.0818(2) 1.0563(7) 0.0288(14) Uani 1 1 d G . . . .
H7 H 0.579070 0.072597 1.055244 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6765(2) 0.02992(15) 0.9925(7) 0.0320(17) Uani 1 1 d G . . . .
H6 H 0.659296 -0.014711 0.947900 0.038 Uiso 1 1 calc R . . . .
C14 C 1.0046(3) 0.36055(18) 0.3311(9) 0.052(2) Uani 1 1 d . U . . .
H14 H 1.014711 0.311755 0.342722 0.063 Uiso 1 1 calc R . . . .
C15 C 1.0498(2) 0.4095(3) 0.4251(9) 0.054(2) Uani 1 1 d G U . . .
H15 H 1.090833 0.394118 0.501042 0.065 Uiso 1 1 calc R . . . .
C16 C 1.0351(2) 0.4809(2) 0.4080(8) 0.0432(18) Uani 1 1 d G U . . .
H16 H 1.065996 0.514297 0.472313 0.052 Uiso 1 1 calc R . . . .
C17 C 0.9751(2) 0.50332(17) 0.2969(7) 0.0290(15) Uani 1 1 d G . . . .
H17 H 0.965038 0.552115 0.285264 0.035 Uiso 1 1 calc R . . . .
C12 C 0.92990(19) 0.4544(2) 0.2029(6) 0.0186(12) Uani 1 1 d G . . . .
C13 C 0.9447(2) 0.38301(19) 0.2199(7) 0.0322(15) Uani 1 1 d G U . . .
H13 H 0.913751 0.349573 0.155669 0.039 Uiso 1 1 calc R . . . .
O15 O 0.4434(6) 0.3652(6) 0.255(2) 0.046(3) Uani 0.5 1 d . . P A 1
O10 O 0.5062(7) 0.3221(6) -0.040(2) 0.055(3) Uani 0.5 1 d . . P A 1
O11 O 0.5323(6) 0.2718(8) 0.016(2) 0.057(4) Uani 0.5 1 d . . P A 2
O9 O 0.4568(7) 0.3670(6) 0.056(3) 0.076(5) Uani 0.5 1 d . . P A 2
O14 O 0.4809(7) 0.2944(12) 0.3512(18) 0.076(6) Uani 0.5 1 d . . P A 2
O13 O 0.5111(7) 0.2620(7) 0.283(2) 0.052(3) Uani 0.5 1 d . . P A 1


_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 O8 2.502(4) 2_665 ?
Eu1 O4 2.320(4) . ?
Eu1 O2 2.327(3) . ?
Eu1 O7 2.511(4) 1_554 ?
Eu1 O1 2.409(4) . ?
Eu1 O6 2.342(4) 2_665 ?
Eu1 O3 2.476(4) . ?
Eu1 O5 2.365(4) 1_554 ?
Eu1 C9 3.239(5) 1_554 ?
Eu1 C10 3.241(5) 2_665 ?
Cl00 O12 1.435(5) . ?
Cl00 O15 1.518(10) . ?
Cl00 O10 1.375(10) . ?
Cl00 O11 1.509(12) . ?
Cl00 O9 1.390(12) . ?
Cl00 O14 1.364(12) . ?
Cl00 O13 1.412(11) . ?
O8 C11 1.429(6) . ?
O8 C18 1.445(7) . ?
O4 C10 1.250(7) . ?
O2 C9 1.261(6) . ?
O7 C2 1.444(7) . ?
O7 C1 1.451(7) . ?
O6 C10 1.264(7) . ?
O5 C9 1.247(7) . ?
C2 C9 1.530(7) . ?
C2 C3 1.521(6) . ?
C11 C10 1.515(8) . ?
C11 C12 1.518(6) . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C3 C8 1.3900 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C12 1.3900 . ?
C12 C13 1.3900 . ?

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
O8 Eu1 O7 137.97(12) 2_665 1_554 ?
O8 Eu1 C9 94.93(12) 2_665 1_554 ?
O8 Eu1 C10 47.03(13) 2_665 2_665 ?
O4 Eu1 O8 78.80(13) . 2_665 ?
O4 Eu1 O2 139.40(15) . . ?
O4 Eu1 O7 100.89(14) . 1_554 ?
O4 Eu1 O1 146.00(14) . . ?
O4 Eu1 O6 81.07(14) . 2_665 ?
O4 Eu1 O3 67.54(14) . . ?
O4 Eu1 O5 74.73(14) . 1_554 ?
O4 Eu1 C9 73.85(13) . 1_554 ?
O4 Eu1 C10 74.62(14) . 2_665 ?
O2 Eu1 O8 125.54(13) . 2_665 ?
O2 Eu1 O7 81.78(13) . 1_554 ?
O2 Eu1 O1 74.43(15) . . ?
O2 Eu1 O6 82.20(13) . 2_665 ?
O2 Eu1 O3 74.21(14) . . ?
O2 Eu1 O5 137.00(13) . 1_554 ?
O2 Eu1 C9 126.97(12) . 1_554 ?
O2 Eu1 C10 98.18(13) . 2_665 ?
O7 Eu1 C9 46.79(12) 1_554 1_554 ?
O7 Eu1 C10 173.11(13) 1_554 2_665 ?
O1 Eu1 O8 75.05(13) . 2_665 ?
O1 Eu1 O7 84.83(14) . 1_554 ?
O1 Eu1 O3 144.94(14) . . ?
O1 Eu1 C9 87.06(14) . 1_554 ?
O1 Eu1 C10 101.83(14) . 2_665 ?
O6 Eu1 O8 64.95(12) 2_665 2_665 ?
O6 Eu1 O7 157.08(13) 2_665 1_554 ?
O6 Eu1 O1 106.45(15) 2_665 . ?
O6 Eu1 O3 84.38(14) 2_665 . ?
O6 Eu1 O5 138.04(13) 2_665 1_554 ?
O6 Eu1 C9 150.65(13) 2_665 1_554 ?
O6 Eu1 C10 18.57(14) 2_665 2_665 ?
O3 Eu1 O8 137.56(13) . 2_665 ?
O3 Eu1 O7 75.55(13) . 1_554 ?
O3 Eu1 C9 99.54(14) . 1_554 ?
O3 Eu1 C10 97.77(13) . 2_665 ?
O5 Eu1 O8 76.94(12) 1_554 2_665 ?
O5 Eu1 O7 62.92(12) 1_554 1_554 ?
O5 Eu1 O1 78.47(14) 1_554 . ?
O5 Eu1 O3 115.86(14) 1_554 . ?
O5 Eu1 C9 18.49(14) 1_554 1_554 ?
O5 Eu1 C10 119.83(13) 1_554 2_665 ?
C9 Eu1 C10 134.50(13) 1_554 2_665 ?
O12 Cl00 O15 108.6(5) . . ?
O12 Cl00 O11 108.1(6) . . ?
O10 Cl00 O12 112.1(6) . . ?
O10 Cl00 O15 107.6(7) . . ?
O10 Cl00 O13 112.9(9) . . ?
O9 Cl00 O12 106.5(5) . . ?
O9 Cl00 O11 105.8(9) . . ?
O14 Cl00 O12 109.5(7) . . ?
O14 Cl00 O11 109.3(8) . . ?
O14 Cl00 O9 117.2(12) . . ?
O13 Cl00 O12 109.2(6) . . ?
O13 Cl00 O15 106.3(8) . . ?
C11 O8 Eu1 119.8(3) . 2_664 ?
C11 O8 C18 111.2(4) . . ?
C18 O8 Eu1 126.1(3) . 2_664 ?
C10 O4 Eu1 154.3(4) . . ?
C9 O2 Eu1 152.5(3) . . ?
C2 O7 Eu1 119.1(3) . 1_556 ?
C2 O7 C1 112.3(4) . . ?
C1 O7 Eu1 124.2(3) . 1_556 ?
C10 O6 Eu1 125.3(3) . 2_664 ?
C9 O5 Eu1 124.5(3) . 1_556 ?
O7 C2 C9 106.2(4) . . ?
O7 C2 C3 111.9(4) . . ?
C3 C2 C9 112.2(4) . . ?
O2 C9 Eu1 154.1(3) . 1_556 ?
O2 C9 C2 115.9(5) . . ?
O5 C9 Eu1 37.0(3) . 1_556 ?
O5 C9 O2 125.5(5) . . ?
O5 C9 C2 118.6(5) . . ?
C2 C9 Eu1 84.7(3) . 1_556 ?
O8 C11 C10 108.4(4) . . ?
O8 C11 C12 112.7(4) . . ?
C10 C11 C12 108.8(4) . . ?
O4 C10 Eu1 158.5(4) . 2_664 ?
O4 C10 O6 124.9(5) . . ?
O4 C10 C11 115.6(5) . . ?
O6 C10 Eu1 36.2(2) . 2_664 ?
O6 C10 C11 119.4(5) . . ?
C11 C10 Eu1 84.5(3) . 2_664 ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 120.5(3) . . ?
C7 C8 C3 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
C17 C12 C11 120.9(3) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# S-Eu RESULTS (APPEND TO CIF)
_vrf_PLAT420_S-Eu                
;
PROBLEM: ALERT: D-H bond without acceptor O3 
RESPONSE: This is caused by the fact that the orientation of H atoms is not fixed.
;
