# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1022845'
_audit_update_record             
;
2014-09-04 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Eu2 (H2 O)11 (C7 H3 Cl2 O3)3], 3(C7 H3 Cl2 O3), 4(H2 O)'
_chemical_formula_sum            'C42 H48 Cl12 Eu2 O33'
_chemical_formula_weight         1810.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.2593(2)
_cell_length_b                   32.8268(6)
_cell_length_c                   16.8592(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.612(2)
_cell_angle_gamma                90.00
_cell_volume                     6176.36(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35200
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10871
_reflns_number_gt                9760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0461P)²+145.6333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10871
_refine_ls_number_parameters     808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   0.694
_refine_ls_restrained_S_all      0.694
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.86855(2) 0.788348(8) 0.520912(15) 0.01194(8) Uani 1 1 d . . .
Eu2 Eu 0.50884(2) 0.722189(8) 0.361271(15) 0.01228(8) Uani 1 1 d . . .
Cl1 Cl 0.28295(15) 0.93119(5) 0.33310(11) 0.0392(4) Uani 1 1 d . . .
Cl2 Cl 0.69680(16) 0.95755(5) 0.52667(10) 0.0327(4) Uani 1 1 d . . .
Cl3 Cl 0.98761(16) 0.57616(6) 0.66664(11) 0.0424(4) Uani 1 1 d . . .
Cl4 Cl 0.5720(2) 0.54531(6) 0.48275(14) 0.0573(6) Uani 1 1 d . . .
Cl5 Cl 1.33842(14) 0.93784(5) 0.84344(10) 0.0342(4) Uani 1 1 d . . .
Cl6 Cl 0.91657(15) 0.98917(5) 0.68658(10) 0.0331(4) Uani 1 1 d . . .
Cl9 Cl 0.43119(19) 0.53974(6) 0.65681(14) 0.0552(5) Uani 1 1 d . . .
Cl10 Cl 0.84718(16) 0.56075(5) 0.84651(10) 0.0356(4) Uani 1 1 d . . .
Cl11 Cl 1.18654(15) 0.89815(6) 1.00513(10) 0.0386(4) Uani 1 1 d . . .
Cl12 Cl 0.82198(18) 0.99566(6) 0.89103(14) 0.0511(5) Uani 1 1 d . . .
O1 O 0.6985(3) 0.80370(11) 0.4316(2) 0.0170(8) Uani 1 1 d . . .
O2 O 0.5340(3) 0.79389(11) 0.3472(2) 0.0161(8) Uani 1 1 d . . .
O3 O 0.3775(4) 0.85022(13) 0.3177(2) 0.0241(9) Uani 1 1 d . . .
H3 H 0.4011 0.8259 0.3215 0.036 Uiso 1 1 calc R . .
O4 O 0.6826(4) 0.69665(14) 0.4315(2) 0.0277(10) Uani 1 1 d . . .
O5 O 0.8277(4) 0.71628(12) 0.5244(2) 0.0239(9) Uani 1 1 d . . .
O6 O 0.9534(4) 0.65898(14) 0.6047(3) 0.0329(11) Uani 1 1 d . . .
H6 H 0.9350 0.6830 0.5913 0.049 Uiso 1 1 calc R . .
O7 O 0.9684(3) 0.83662(11) 0.6079(2) 0.0167(8) Uani 1 1 d . . .
O8 O 1.1454(4) 0.81455(13) 0.6681(3) 0.0281(10) Uani 1 1 d . . .
O9 O 1.2782(3) 0.86116(12) 0.7609(2) 0.0188(8) Uani 1 1 d . . .
H9 H 1.2547 0.8391 0.7389 0.028 Uiso 1 1 calc R . .
O10 O 0.4710(3) 0.81051(12) 0.5811(2) 0.0215(9) Uani 1 1 d . . .
O11 O 0.3085(4) 0.81068(13) 0.4907(3) 0.0259(9) Uani 1 1 d . . .
O12 O 0.1664(4) 0.86991(13) 0.4794(3) 0.0263(9) Uani 1 1 d . . .
H12O H 0.1892 0.8459 0.4737 0.039 Uiso 1 1 calc R . .
O13 O 0.5544(4) 0.69371(14) 0.6301(3) 0.0337(11) Uani 1 1 d . . .
O14 O 0.7324(4) 0.70208(13) 0.7042(3) 0.0285(10) Uani 1 1 d . . .
O15 O 0.8291(4) 0.64508(14) 0.7883(3) 0.0314(10) Uani 1 1 d . . .
H15 H 0.8294 0.6667 0.7616 0.047 Uiso 1 1 calc R . .
O16 O 0.7472(3) 0.85142(13) 0.7461(2) 0.0247(9) Uani 1 1 d . . .
O17 O 0.9106(4) 0.81489(12) 0.7838(2) 0.0246(9) Uani 1 1 d . . .
O18 O 1.0692(4) 0.83927(13) 0.8923(3) 0.0283(10) Uani 1 1 d . . .
H18 H 1.0319 0.8226 0.8604 0.042 Uiso 1 1 calc R . .
O1W O 0.9043(4) 0.75977(13) 0.3907(2) 0.0269(9) Uani 1 1 d . . .
H11 H 0.8954 0.7344 0.3849 0.040 Uiso 1 1 d R . .
H12 H 0.8580 0.7748 0.3600 0.040 Uiso 1 1 d R . .
O2W O 0.9283(4) 0.84506(13) 0.4457(2) 0.0255(9) Uani 1 1 d . . .
H21 H 0.9908 0.8587 0.4609 0.038 Uiso 1 1 d R . .
H22 H 0.8783 0.8608 0.4195 0.038 Uiso 1 1 d R . .
O3W O 0.7177(3) 0.81812(14) 0.5943(2) 0.0243(9) Uani 1 1 d . . .
H31 H 0.6813 0.8377 0.5695 0.036 Uiso 1 1 d R . .
H32 H 0.7046 0.8194 0.6425 0.036 Uiso 1 1 d R . .
O4W O 1.0727(3) 0.76886(13) 0.5372(3) 0.0239(9) Uani 1 1 d . . .
H41 H 1.1058 0.7713 0.4953 0.036 Uiso 1 1 d R . .
H42 H 1.0848 0.7455 0.5574 0.036 Uiso 1 1 d R . .
O5W O 0.8963(4) 0.75977(12) 0.6591(2) 0.0204(8) Uani 1 1 d . . .
H51 H 0.8606 0.7372 0.6518 0.031 Uiso 1 1 d R . .
H52 H 0.8492 0.7744 0.6821 0.031 Uiso 1 1 d R . .
O6W O 0.3212(3) 0.75701(13) 0.3674(2) 0.0243(9) Uani 1 1 d . . .
H61 H 0.3006 0.7757 0.3971 0.036 Uiso 1 1 d R . .
H62 H 0.2689 0.7385 0.3657 0.036 Uiso 1 1 d R . .
O7W O 0.3823(4) 0.67355(13) 0.4148(3) 0.0272(10) Uani 1 1 d . . .
H71 H 0.3397 0.6653 0.4493 0.041 Uiso 1 1 d R . .
H72 H 0.3887 0.6543 0.3826 0.041 Uiso 1 1 d R . .
O8W O 0.6651(4) 0.72964(12) 0.2764(3) 0.0263(10) Uani 1 1 d . . .
H81 H 0.6968 0.7474 0.2497 0.039 Uiso 1 1 d R . .
H82 H 0.7174 0.7116 0.2899 0.039 Uiso 1 1 d R . .
O9W O 0.5293(3) 0.65488(12) 0.2998(2) 0.0205(8) Uani 1 1 d . . .
H91 H 0.5970 0.6532 0.2833 0.031 Uiso 1 1 d R . .
H92 H 0.4740 0.6518 0.2612 0.031 Uiso 1 1 d R . .
O10W O 0.4007(4) 0.72509(13) 0.2271(2) 0.0222(9) Uani 1 1 d . . .
H101 H 0.4060 0.7119 0.1847 0.033 Uiso 1 1 d R . .
H102 H 0.3278 0.7314 0.2273 0.033 Uiso 1 1 d R . .
O11W O 0.5104(4) 0.74151(12) 0.4990(2) 0.0227(9) Uani 1 1 d . . .
H111 H 0.5012 0.7646 0.5192 0.034 Uiso 1 1 d R . .
H112 H 0.4899 0.7239 0.5311 0.034 Uiso 1 1 d R . .
O12W O 1.0926(5) 0.7605(2) 0.2925(3) 0.070(2) Uani 1 1 d . . .
H121 H 1.0385 0.7477 0.2633 0.104 Uiso 1 1 d R . .
H122 H 1.0589 0.7742 0.3258 0.104 Uiso 1 1 d R . .
O13W O 1.1463(6) 0.8376(2) 0.2355(4) 0.082(2) Uani 1 1 d . . .
H131 H 1.1944 0.8572 0.2466 0.123 Uiso 1 1 d R . .
H132 H 1.0794 0.8475 0.2159 0.123 Uiso 1 1 d R . .
O14W O 1.3173(4) 0.79798(16) 0.1588(3) 0.0391(12) Uani 1 1 d . . .
H141 H 1.3762 0.8142 0.1625 0.059 Uiso 1 1 d R . .
H142 H 1.3185 0.7842 0.1166 0.059 Uiso 1 1 d R . .
O15W O 1.2150(4) 0.79413(14) 0.0029(2) 0.0277(10) Uani 1 1 d . . .
H151 H 1.1896 0.7826 -0.0407 0.042 Uiso 1 1 d R . .
H152 H 1.1906 0.8184 0.0000 0.042 Uiso 1 1 d R . .
C1 C 0.6030(4) 0.81669(16) 0.3941(3) 0.0128(11) Uani 1 1 d . . .
C2 C 0.5659(5) 0.85981(16) 0.4037(3) 0.0135(11) Uani 1 1 d . . .
C3 C 0.4539(5) 0.87397(17) 0.3654(3) 0.0163(11) Uani 1 1 d . . .
C4 C 0.4209(5) 0.91390(19) 0.3791(4) 0.0231(13) Uani 1 1 d . . .
C5 C 0.4942(6) 0.93986(17) 0.4272(4) 0.0231(13) Uani 1 1 d . . .
H5 H 0.4705 0.9672 0.4347 0.028 Uiso 1 1 calc R . .
C6 C 0.6037(5) 0.92550(17) 0.4648(3) 0.0198(12) Uani 1 1 d . . .
C7 C 0.6393(5) 0.88647(17) 0.4526(3) 0.0162(11) Uani 1 1 d . . .
H7 H 0.7151 0.8773 0.4778 0.019 Uiso 1 1 calc R . .
C8 C 0.7596(5) 0.68922(17) 0.4908(3) 0.0147(11) Uani 1 1 d . . .
C9 C 0.7705(5) 0.64679(18) 0.5202(3) 0.0220(12) Uani 1 1 d . . .
C10 C 0.8648(6) 0.6339(2) 0.5749(4) 0.0257(13) Uani 1 1 d . . .
C11 C 0.8686(6) 0.5928(2) 0.5995(4) 0.0299(15) Uani 1 1 d . . .
C12 C 0.7800(6) 0.5664(2) 0.5712(4) 0.0310(15) Uani 1 1 d . . .
H12A H 0.7836 0.5388 0.5882 0.037 Uiso 1 1 calc R . .
C13 C 0.6852(7) 0.5798(2) 0.5179(4) 0.0379(17) Uani 1 1 d . . .
C14 C 0.6777(5) 0.61787(19) 0.4898(4) 0.0248(13) Uani 1 1 d . . .
H14 H 0.6131 0.6259 0.4509 0.030 Uiso 1 1 calc R . .
C15 C 1.0659(5) 0.84203(17) 0.6529(3) 0.0170(11) Uani 1 1 d . . .
C16 C 1.0880(5) 0.88263(16) 0.6904(3) 0.0145(11) Uani 1 1 d . . .
C17 C 1.1936(5) 0.89004(18) 0.7428(3) 0.0176(12) Uani 1 1 d . . .
C18 C 1.2092(5) 0.92875(19) 0.7776(3) 0.0209(12) Uani 1 1 d . . .
C19 C 1.1261(6) 0.95932(19) 0.7606(4) 0.0245(13) Uani 1 1 d . . .
H19 H 1.1387 0.9854 0.7845 0.029 Uiso 1 1 calc R . .
C20 C 1.0236(5) 0.95128(17) 0.7080(3) 0.0198(12) Uani 1 1 d . . .
C21 C 1.0036(5) 0.91328(17) 0.6731(3) 0.0168(11) Uani 1 1 d . . .
H21A H 0.9324 0.9082 0.6375 0.020 Uiso 1 1 calc R . .
Cl7 Cl 0.09770(14) 0.95409(5) 0.50468(10) 0.0314(4) Uani 1 1 d . . .
Cl8 Cl 0.52428(15) 0.96199(5) 0.69208(10) 0.0337(4) Uani 1 1 d . . .
C22 C 0.3803(5) 0.82807(17) 0.5440(3) 0.0168(11) Uani 1 1 d . . .
C23 C 0.3568(5) 0.87163(16) 0.5621(3) 0.0144(11) Uani 1 1 d . . .
C24 C 0.2497(5) 0.89000(18) 0.5282(3) 0.0176(12) Uani 1 1 d . . .
C25 C 0.2297(5) 0.93100(19) 0.5463(3) 0.0216(12) Uani 1 1 d . . .
C26 C 0.3126(5) 0.95298(18) 0.5963(3) 0.0227(13) Uani 1 1 d . . .
H26 H 0.2977 0.9807 0.6082 0.027 Uiso 1 1 calc R . .
C27 C 0.4181(5) 0.93419(18) 0.6291(3) 0.0215(12) Uani 1 1 d . . .
C28 C 0.4409(5) 0.89409(17) 0.6126(3) 0.0180(12) Uani 1 1 d . . .
H28 H 0.5137 0.8817 0.6356 0.022 Uiso 1 1 calc R . .
C29 C 0.6421(6) 0.68056(18) 0.6763(3) 0.0221(13) Uani 1 1 d . . .
C30 C 0.6436(5) 0.63742(17) 0.7020(3) 0.0194(12) Uani 1 1 d . . .
C31 C 0.7376(5) 0.62121(17) 0.7564(3) 0.0164(11) Uani 1 1 d . . .
C32 C 0.7315(6) 0.58063(18) 0.7787(3) 0.0230(13) Uani 1 1 d . . .
C33 C 0.6388(6) 0.5560(2) 0.7484(4) 0.0281(14) Uani 1 1 d . . .
H33 H 0.6369 0.5282 0.7640 0.034 Uiso 1 1 calc R . .
C34 C 0.5488(6) 0.5721(2) 0.6952(4) 0.0323(15) Uani 1 1 d . . .
C35 C 0.5489(5) 0.6120(2) 0.6712(4) 0.0276(14) Uani 1 1 d . . .
H35 H 0.4853 0.6223 0.6339 0.033 Uiso 1 1 calc R . .
C36 C 0.8477(5) 0.84713(18) 0.7864(3) 0.0198(12) Uani 1 1 d . . .
C37 C 0.8997(5) 0.88070(18) 0.8405(3) 0.0183(12) Uani 1 1 d . . .
C38 C 1.0077(5) 0.87431(18) 0.8910(3) 0.0192(12) Uani 1 1 d . . .
C39 C 1.0546(5) 0.90621(19) 0.9412(3) 0.0231(13) Uani 1 1 d . . .
C40 C 0.9973(5) 0.9429(2) 0.9405(4) 0.0274(14) Uani 1 1 d . . .
H40 H 1.0301 0.9644 0.9743 0.033 Uiso 1 1 calc R . .
C41 C 0.8919(6) 0.9485(2) 0.8906(4) 0.0293(14) Uani 1 1 d . . .
C42 C 0.8421(5) 0.91828(19) 0.8411(4) 0.0251(13) Uani 1 1 d . . .
H42A H 0.7688 0.9229 0.8073 0.030 Uiso 1 1 calc 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 O1 2.329(4) . ?
Eu1 O7 2.343(4) . ?
Eu1 O4W 2.367(4) . ?
Eu1 O2W 2.399(4) . ?
Eu1 O5 2.412(4) . ?
Eu1 O3W 2.435(4) . ?
Eu1 O1W 2.469(4) . ?
Eu1 O5W 2.492(4) . ?
Eu1 H12 2.7365 . ?
Eu1 H41 2.8177 . ?
Eu1 H42 2.8089 . ?
Eu1 H51 2.7835 . ?
Eu1 H52 2.7922 . ?
Eu2 O4 2.306(4) . ?
Eu2 O2 2.386(4) . ?
Eu2 O7W 2.395(4) . ?
Eu2 O11W 2.406(4) . ?
Eu2 O6W 2.416(4) . ?
Eu2 O8W 2.422(4) . ?
Eu2 O10W 2.425(4) . ?
Eu2 O9W 2.464(4) . ?
Eu2 H62 2.7641 . ?
Eu2 H72 2.6573 . ?
Eu2 H82 2.7979 . ?
Cl1 C4 1.736(6) . ?
Cl2 C6 1.733(6) . ?
Cl3 C11 1.724(7) . ?
Cl4 C13 1.749(7) . ?
Cl5 C18 1.735(6) . ?
Cl6 C20 1.736(6) . ?
Cl9 C34 1.753(7) . ?
Cl10 C32 1.741(6) . ?
Cl11 C39 1.737(6) . ?
Cl12 C41 1.736(7) . ?
O1 C1 1.248(6) . ?
O2 C1 1.276(6) . ?
O3 C3 1.346(7) . ?
O3 H3 0.8400 . ?
O4 C8 1.257(7) . ?
O5 C8 1.259(7) . ?
O6 C10 1.340(8) . ?
O6 H6 0.8400 . ?
O7 C15 1.262(7) . ?
O8 C15 1.273(7) . ?
O9 C17 1.349(7) . ?
O9 H9 0.8400 . ?
O10 C22 1.263(7) . ?
O11 C22 1.262(7) . ?
O12 C24 1.337(7) . ?
O12 H12O 0.8400 . ?
O13 C29 1.251(8) . ?
O14 C29 1.275(8) . ?
O15 C31 1.348(7) . ?
O15 H15 0.8400 . ?
O16 C36 1.248(7) . ?
O17 C36 1.277(7) . ?
O18 C38 1.341(7) . ?
O18 H18 0.8400 . ?
O1W H11 0.8425 . ?
O1W H12 0.8438 . ?
O2W H21 0.8451 . ?
O2W H22 0.8439 . ?
O3W H31 0.8431 . ?
O3W H32 0.8454 . ?
O4W H41 0.8462 . ?
O4W H42 0.8425 . ?
O5W H51 0.8431 . ?
O5W H52 0.8456 . ?
O6W H61 0.8441 . ?
O6W H62 0.8446 . ?
O7W H71 0.8464 . ?
O7W H72 0.8436 . ?
O8W H81 0.8446 . ?
O8W H82 0.8441 . ?
O9W H91 0.8474 . ?
O9W H92 0.8445 . ?
O10W H101 0.8444 . ?
O10W H102 0.8469 . ?
O11W H111 0.8430 . ?
O11W H112 0.8442 . ?
O12W H121 0.8442 . ?
O12W H122 0.8452 . ?
O13W H131 0.8440 . ?
O13W H132 0.8453 . ?
O14W H141 0.8451 . ?
O14W H142 0.8440 . ?
O15W H151 0.8439 . ?
O15W H152 0.8428 . ?
C1 C2 1.491(7) . ?
C2 C7 1.395(8) . ?
C2 C3 1.418(8) . ?
C3 C4 1.390(8) . ?
C4 C5 1.374(9) . ?
C5 C6 1.392(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.478(8) . ?
C9 C10 1.378(9) . ?
C9 C14 1.453(9) . ?
C10 C11 1.409(9) . ?
C11 C12 1.359(10) . ?
C12 C13 1.372(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.335(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.481(7) . ?
C16 C21 1.388(8) . ?
C16 C17 1.406(8) . ?
C17 C18 1.401(8) . ?
C18 C19 1.376(9) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(8) . ?
C21 H21A 0.9500 . ?
Cl7 C25 1.732(6) . ?
Cl8 C27 1.747(6) . ?
C22 C23 1.493(8) . ?
C23 C24 1.401(8) . ?
C23 C28 1.397(8) . ?
C24 C25 1.405(8) . ?
C25 C26 1.376(9) . ?
C26 C27 1.387(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.480(8) . ?
C30 C35 1.398(9) . ?
C30 C31 1.410(8) . ?
C31 C32 1.388(8) . ?
C32 C33 1.365(9) . ?
C33 C34 1.368(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.499(8) . ?
C37 C42 1.394(9) . ?
C37 C38 1.405(8) . ?
C38 C39 1.404(8) . ?
C39 C40 1.367(9) . ?
C40 C41 1.373(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(9) . ?
C42 H42A 0.9500 . ?

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 O7 122.93(13) . . ?
O1 Eu1 O4W 146.76(14) . . ?
O7 Eu1 O4W 74.46(13) . . ?
O1 Eu1 O2W 75.77(13) . . ?
O7 Eu1 O2W 70.20(14) . . ?
O4W Eu1 O2W 86.29(15) . . ?
O1 Eu1 O5 94.87(14) . . ?
O7 Eu1 O5 136.50(13) . . ?
O4W Eu1 O5 85.26(14) . . ?
O2W Eu1 O5 147.32(14) . . ?
O1 Eu1 O3W 70.87(13) . . ?
O7 Eu1 O3W 73.72(13) . . ?
O4W Eu1 O3W 141.42(13) . . ?
O2W Eu1 O3W 102.74(15) . . ?
O5 Eu1 O3W 103.49(15) . . ?
O1 Eu1 O1W 73.98(14) . . ?
O7 Eu1 O1W 133.84(14) . . ?
O4W Eu1 O1W 74.38(14) . . ?
O2W Eu1 O1W 74.60(15) . . ?
O5 Eu1 O1W 72.72(14) . . ?
O3W Eu1 O1W 144.19(14) . . ?
O1 Eu1 O5W 132.55(13) . . ?
O7 Eu1 O5W 71.28(13) . . ?
O4W Eu1 O5W 77.88(14) . . ?
O2W Eu1 O5W 141.02(13) . . ?
O5 Eu1 O5W 66.97(13) . . ?
O3W Eu1 O5W 71.68(13) . . ?
O1W Eu1 O5W 132.31(14) . . ?
O1 Eu1 H12 58.0 . . ?
O7 Eu1 H12 133.2 . . ?
O4W Eu1 H12 89.2 . . ?
O2W Eu1 H12 65.1 . . ?
O5 Eu1 H12 83.2 . . ?
O3W Eu1 H12 128.9 . . ?
O1W Eu1 H12 17.7 . . ?
O5W Eu1 H12 148.1 . . ?
O1 Eu1 H41 131.2 . . ?
O7 Eu1 H41 81.1 . . ?
O4W Eu1 H41 15.9 . . ?
O2W Eu1 H41 74.6 . . ?
O5 Eu1 H41 89.8 . . ?
O3W Eu1 H41 153.8 . . ?
O1W Eu1 H41 61.2 . . ?
O5W Eu1 H41 93.7 . . ?
H12 Eu1 H41 74.5 . . ?
O1 Eu1 H42 149.9 . . ?
O7 Eu1 H42 82.6 . . ?
O4W Eu1 H42 16.0 . . ?
O2W Eu1 H42 102.1 . . ?
O5 Eu1 H42 70.5 . . ?
O3W Eu1 H42 137.1 . . ?
O1W Eu1 H42 76.5 . . ?
O5W Eu1 H42 67.0 . . ?
H12 Eu1 H42 93.4 . . ?
H41 Eu1 H42 28.7 . . ?
O1 Eu1 H51 122.2 . . ?
O7 Eu1 H51 88.5 . . ?
O4W Eu1 H51 83.0 . . ?
O2W Eu1 H51 158.1 . . ?
O5 Eu1 H51 50.5 . . ?
O3W Eu1 H51 75.0 . . ?
O1W Eu1 H51 120.2 . . ?
O5W Eu1 H51 17.3 . . ?
H12 Eu1 H51 133.4 . . ?
H41 Eu1 H51 97.6 . . ?
H42 Eu1 H51 69.0 . . ?
O1 Eu1 H52 120.1 . . ?
O7 Eu1 H52 66.1 . . ?
O4W Eu1 H52 92.4 . . ?
O2W Eu1 H52 134.9 . . ?
O5 Eu1 H52 77.0 . . ?
O3W Eu1 H52 54.7 . . ?
O1W Eu1 H52 147.7 . . ?
O5W Eu1 H52 17.2 . . ?
H12 Eu1 H52 160.0 . . ?
H41 Eu1 H52 108.3 . . ?
H42 Eu1 H52 83.2 . . ?
H51 Eu1 H52 27.7 . . ?
O4 Eu2 O2 107.82(14) . . ?
O4 Eu2 O7W 94.07(16) . . ?
O2 Eu2 O7W 141.22(13) . . ?
O4 Eu2 O11W 72.73(14) . . ?
O2 Eu2 O11W 81.40(13) . . ?
O7W Eu2 O11W 74.96(14) . . ?
O4 Eu2 O6W 146.83(14) . . ?
O2 Eu2 O6W 69.73(13) . . ?
O7W Eu2 O6W 74.45(14) . . ?
O11W Eu2 O6W 74.24(14) . . ?
O4 Eu2 O8W 72.94(15) . . ?
O2 Eu2 O8W 74.72(13) . . ?
O7W Eu2 O8W 143.59(14) . . ?
O11W Eu2 O8W 129.09(15) . . ?
O6W Eu2 O8W 133.24(14) . . ?
O4 Eu2 O10W 141.27(14) . . ?
O2 Eu2 O10W 85.40(13) . . ?
O7W Eu2 O10W 97.33(14) . . ?
O11W Eu2 O10W 146.01(14) . . ?
O6W Eu2 O10W 71.81(13) . . ?
O8W Eu2 O10W 76.07(14) . . ?
O4 Eu2 O9W 76.69(14) . . ?
O2 Eu2 O9W 145.44(13) . . ?
O7W Eu2 O9W 69.76(13) . . ?
O11W Eu2 O9W 130.80(13) . . ?
O6W Eu2 O9W 124.97(13) . . ?
O8W Eu2 O9W 74.13(13) . . ?
O10W Eu2 O9W 72.91(13) . . ?
O4 Eu2 H62 145.3 . . ?
O2 Eu2 H62 86.6 . . ?
O7W Eu2 H62 59.1 . . ?
O11W Eu2 H62 78.8 . . ?
O6W Eu2 H62 17.1 . . ?
O8W Eu2 H62 141.7 . . ?
O10W Eu2 H62 69.3 . . ?
O9W Eu2 H62 109.3 . . ?
O4 Eu2 H72 92.2 . . ?
O2 Eu2 H72 155.6 . . ?
O7W Eu2 H72 18.3 . . ?
O11W Eu2 H72 91.7 . . ?
O6W Eu2 H72 85.8 . . ?
O8W Eu2 H72 126.0 . . ?
O10W Eu2 H72 87.6 . . ?
O9W Eu2 H72 51.8 . . ?
H62 Eu2 H72 69.0 . . ?
O4 Eu2 H82 58.2 . . ?
O2 Eu2 H82 87.8 . . ?
O7W Eu2 H82 130.9 . . ?
O11W Eu2 H82 123.3 . . ?
O6W Eu2 H82 149.9 . . ?
O8W Eu2 H82 16.7 . . ?
O10W Eu2 H82 87.1 . . ?
O9W Eu2 H82 65.0 . . ?
H62 Eu2 H82 156.1 . . ?
H72 Eu2 H82 115.2 . . ?
C1 O1 Eu1 168.8(4) . . ?
C1 O2 Eu2 126.0(3) . . ?
C3 O3 H3 109.5 . . ?
C8 O4 Eu2 158.0(4) . . ?
C8 O5 Eu1 142.0(4) . . ?
C10 O6 H6 109.5 . . ?
C15 O7 Eu1 141.2(4) . . ?
C17 O9 H9 109.5 . . ?
C24 O12 H12O 109.5 . . ?
C31 O15 H15 109.5 . . ?
C38 O18 H18 109.5 . . ?
Eu1 O1W H11 116.6 . . ?
Eu1 O1W H12 99.4 . . ?
H11 O1W H12 117.0 . . ?
Eu1 O2W H21 122.0 . . ?
Eu1 O2W H22 122.4 . . ?
H21 O2W H22 107.9 . . ?
Eu1 O3W H31 112.3 . . ?
Eu1 O3W H32 136.9 . . ?
H31 O3W H32 107.6 . . ?
Eu1 O4W H41 113.9 . . ?
Eu1 O4W H42 113.3 . . ?
H41 O4W H42 111.1 . . ?
Eu1 O5W H51 101.3 . . ?
Eu1 O5W H52 101.9 . . ?
H51 O5W H52 104.3 . . ?
Eu2 O6W H61 132.9 . . ?
Eu2 O6W H62 105.5 . . ?
H61 O6W H62 107.4 . . ?
Eu2 O7W H71 153.2 . . ?
Eu2 O7W H72 98.7 . . ?
H71 O7W H72 107.8 . . ?
Eu2 O8W H81 140.9 . . ?
Eu2 O8W H82 107.8 . . ?
H81 O8W H82 107.4 . . ?
Eu2 O9W H91 109.6 . . ?
Eu2 O9W H92 109.3 . . ?
H91 O9W H92 110.2 . . ?
Eu2 O10W H101 133.4 . . ?
Eu2 O10W H102 111.9 . . ?
H101 O10W H102 107.8 . . ?
Eu2 O11W H111 129.8 . . ?
Eu2 O11W H112 118.0 . . ?
H111 O11W H112 107.5 . . ?
H121 O12W H122 107.5 . . ?
H131 O13W H132 107.9 . . ?
H141 O14W H142 107.5 . . ?
H151 O15W H152 107.6 . . ?
O1 C1 O2 121.8(5) . . ?
O1 C1 C2 120.2(5) . . ?
O2 C1 C2 117.9(4) . . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 C1 120.5(5) . . ?
C3 C2 C1 120.4(5) . . ?
O3 C3 C4 118.8(5) . . ?
O3 C3 C2 122.8(5) . . ?
C4 C3 C2 118.3(5) . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 Cl1 119.5(5) . . ?
C3 C4 Cl1 118.5(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 Cl2 119.6(5) . . ?
C5 C6 Cl2 119.8(4) . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O5 122.4(5) . . ?
O4 C8 C9 117.9(5) . . ?
O5 C8 C9 119.7(5) . . ?
C10 C9 C14 119.3(6) . . ?
C10 C9 C8 122.5(5) . . ?
C14 C9 C8 118.3(5) . . ?
O6 C10 C9 122.1(6) . . ?
O6 C10 C11 119.1(6) . . ?
C9 C10 C11 118.9(6) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 Cl3 120.0(5) . . ?
C10 C11 Cl3 119.2(5) . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 122.6(7) . . ?
C14 C13 Cl4 118.5(6) . . ?
C12 C13 Cl4 118.9(6) . . ?
C13 C14 C9 118.6(6) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 H14 120.7 . . ?
O7 C15 O8 123.6(5) . . ?
O7 C15 C16 117.8(5) . . ?
O8 C15 C16 118.5(5) . . ?
C21 C16 C17 120.3(5) . . ?
C21 C16 C15 119.4(5) . . ?
C17 C16 C15 120.3(5) . . ?
O9 C17 C18 119.8(5) . . ?
O9 C17 C16 122.2(5) . . ?
C18 C17 C16 118.0(5) . . ?
C19 C18 C17 122.0(5) . . ?
C19 C18 Cl5 119.8(5) . . ?
C17 C18 Cl5 118.1(4) . . ?
C18 C19 C20 118.7(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 121.2(5) . . ?
C19 C20 Cl6 119.5(5) . . ?
C21 C20 Cl6 119.2(4) . . ?
C20 C21 C16 119.7(5) . . ?
C20 C21 H21A 120.1 . . ?
C16 C21 H21A 120.1 . . ?
O11 C22 O10 123.0(5) . . ?
O11 C22 C23 117.7(5) . . ?
O10 C22 C23 119.3(5) . . ?
C24 C23 C28 119.9(5) . . ?
C24 C23 C22 119.7(5) . . ?
C28 C23 C22 120.4(5) . . ?
O12 C24 C23 122.3(5) . . ?
O12 C24 C25 119.1(5) . . ?
C23 C24 C25 118.5(5) . . ?
C26 C25 C24 121.3(5) . . ?
C26 C25 Cl7 119.6(5) . . ?
C24 C25 Cl7 119.0(5) . . ?
C25 C26 C27 119.1(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 Cl8 119.4(5) . . ?
C26 C27 Cl8 119.4(5) . . ?
C27 C28 C23 119.9(5) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
O13 C29 O14 124.3(6) . . ?
O13 C29 C30 119.3(6) . . ?
O14 C29 C30 116.4(5) . . ?
C35 C30 C31 119.1(5) . . ?
C35 C30 C29 118.9(5) . . ?
C31 C30 C29 122.0(5) . . ?
O15 C31 C32 120.8(5) . . ?
O15 C31 C30 120.5(5) . . ?
C32 C31 C30 118.6(5) . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 Cl10 119.5(5) . . ?
C31 C32 Cl10 118.5(5) . . ?
C32 C33 C34 118.8(6) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 122.1(6) . . ?
C35 C34 Cl9 120.0(5) . . ?
C33 C34 Cl9 117.8(5) . . ?
C34 C35 C30 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
O16 C36 O17 122.8(5) . . ?
O16 C36 C37 120.1(5) . . ?
O17 C36 C37 117.2(5) . . ?
C42 C37 C38 119.6(5) . . ?
C42 C37 C36 120.7(5) . . ?
C38 C37 C36 119.7(5) . . ?
O18 C38 C39 118.5(5) . . ?
O18 C38 C37 122.8(5) . . ?
C39 C38 C37 118.7(5) . . ?
C40 C39 C38 120.9(6) . . ?
C40 C39 Cl11 120.2(5) . . ?
C38 C39 Cl11 118.9(5) . . ?
C39 C40 C41 119.4(6) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 121.9(6) . . ?
C42 C41 Cl12 120.0(5) . . ?
C40 C41 Cl12 118.2(5) . . ?
C41 C42 C37 119.5(6) . . ?
C41 C42 H42A 120.2 . . ?
C37 C42 H42A 120.2 . . ?

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
O7 Eu1 O1 C1 -32.8(19) . . . . ?
O4W Eu1 O1 C1 -146.7(18) . . . . ?
O2W Eu1 O1 C1 -87.3(19) . . . . ?
O5 Eu1 O1 C1 124.5(19) . . . . ?
O3W Eu1 O1 C1 21.9(19) . . . . ?
O1W Eu1 O1 C1 -165.0(19) . . . . ?
O5W Eu1 O1 C1 61.6(19) . . . . ?
O4 Eu2 O2 C1 -26.3(4) . . . . ?
O7W Eu2 O2 C1 95.0(4) . . . . ?
O11W Eu2 O2 C1 42.3(4) . . . . ?
O6W Eu2 O2 C1 118.6(4) . . . . ?
O8W Eu2 O2 C1 -92.3(4) . . . . ?
O10W Eu2 O2 C1 -169.1(4) . . . . ?
O9W Eu2 O2 C1 -118.6(4) . . . . ?
O2 Eu2 O4 C8 75.1(11) . . . . ?
O7W Eu2 O4 C8 -72.4(11) . . . . ?
O11W Eu2 O4 C8 0.5(11) . . . . ?
O6W Eu2 O4 C8 -4.9(12) . . . . ?
O8W Eu2 O4 C8 142.3(11) . . . . ?
O10W Eu2 O4 C8 -179(100) . . . . ?
O9W Eu2 O4 C8 -140.5(11) . . . . ?
O1 Eu1 O5 C8 9.2(6) . . . . ?
O7 Eu1 O5 C8 161.2(5) . . . . ?
O4W Eu1 O5 C8 -137.4(6) . . . . ?
O2W Eu1 O5 C8 -61.8(7) . . . . ?
O3W Eu1 O5 C8 80.7(6) . . . . ?
O1W Eu1 O5 C8 -62.3(6) . . . . ?
O5W Eu1 O5 C8 143.8(6) . . . . ?
O1 Eu1 O7 C15 -165.8(5) . . . . ?
O4W Eu1 O7 C15 -17.1(6) . . . . ?
O2W Eu1 O7 C15 -108.8(6) . . . . ?
O5 Eu1 O7 C15 48.2(6) . . . . ?
O3W Eu1 O7 C15 140.8(6) . . . . ?
O1W Eu1 O7 C15 -66.3(6) . . . . ?
O5W Eu1 O7 C15 65.0(6) . . . . ?
Eu1 O1 C1 O2 -146.7(16) . . . . ?
Eu1 O1 C1 C2 33(2) . . . . ?
Eu2 O2 C1 O1 30.7(7) . . . . ?
Eu2 O2 C1 C2 -148.8(3) . . . . ?
O1 C1 C2 C7 2.2(7) . . . . ?
O2 C1 C2 C7 -178.3(5) . . . . ?
O1 C1 C2 C3 -175.8(5) . . . . ?
O2 C1 C2 C3 3.7(7) . . . . ?
C7 C2 C3 O3 -179.6(5) . . . . ?
C1 C2 C3 O3 -1.6(8) . . . . ?
C7 C2 C3 C4 -0.9(8) . . . . ?
C1 C2 C3 C4 177.1(5) . . . . ?
O3 C3 C4 C5 179.9(5) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
O3 C3 C4 Cl1 -0.5(7) . . . . ?
C2 C3 C4 Cl1 -179.3(4) . . . . ?
C3 C4 C5 C6 -1.5(9) . . . . ?
Cl1 C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 C7 1.6(8) . . . . ?
C4 C5 C6 Cl2 -179.3(4) . . . . ?
C5 C6 C7 C2 -1.5(8) . . . . ?
Cl2 C6 C7 C2 179.4(4) . . . . ?
C3 C2 C7 C6 1.1(8) . . . . ?
C1 C2 C7 C6 -176.9(5) . . . . ?
Eu2 O4 C8 O5 -72.0(12) . . . . ?
Eu2 O4 C8 C9 109.1(10) . . . . ?
Eu1 O5 C8 O4 3.6(9) . . . . ?
Eu1 O5 C8 C9 -177.6(4) . . . . ?
O4 C8 C9 C10 168.2(5) . . . . ?
O5 C8 C9 C10 -10.7(8) . . . . ?
O4 C8 C9 C14 -11.8(8) . . . . ?
O5 C8 C9 C14 169.3(5) . . . . ?
C14 C9 C10 O6 179.6(5) . . . . ?
C8 C9 C10 O6 -0.4(9) . . . . ?
C14 C9 C10 C11 0.2(8) . . . . ?
C8 C9 C10 C11 -179.7(5) . . . . ?
O6 C10 C11 C12 179.5(6) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
O6 C10 C11 Cl3 -0.4(8) . . . . ?
C9 C10 C11 Cl3 178.9(4) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
Cl3 C11 C12 C13 179.9(5) . . . . ?
C11 C12 C13 C14 2.4(11) . . . . ?
C11 C12 C13 Cl4 -179.7(5) . . . . ?
C12 C13 C14 C9 -3.3(10) . . . . ?
Cl4 C13 C14 C9 178.8(5) . . . . ?
C10 C9 C14 C13 1.9(9) . . . . ?
C8 C9 C14 C13 -178.1(6) . . . . ?
Eu1 O7 C15 O8 -6.8(9) . . . . ?
Eu1 O7 C15 C16 173.6(4) . . . . ?
O7 C15 C16 C21 -1.8(8) . . . . ?
O8 C15 C16 C21 178.6(5) . . . . ?
O7 C15 C16 C17 178.2(5) . . . . ?
O8 C15 C16 C17 -1.4(8) . . . . ?
C21 C16 C17 O9 -179.7(5) . . . . ?
C15 C16 C17 O9 0.3(8) . . . . ?
C21 C16 C17 C18 1.1(8) . . . . ?
C15 C16 C17 C18 -179.0(5) . . . . ?
O9 C17 C18 C19 179.5(5) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
O9 C17 C18 Cl5 -0.1(7) . . . . ?
C16 C17 C18 Cl5 179.2(4) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
Cl5 C18 C19 C20 -179.9(4) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C18 C19 C20 Cl6 179.2(5) . . . . ?
C19 C20 C21 C16 -0.6(9) . . . . ?
Cl6 C20 C21 C16 -179.4(4) . . . . ?
C17 C16 C21 C20 -0.1(8) . . . . ?
C15 C16 C21 C20 179.9(5) . . . . ?
O11 C22 C23 C24 8.4(7) . . . . ?
O10 C22 C23 C24 -172.8(5) . . . . ?
O11 C22 C23 C28 -171.6(5) . . . . ?
O10 C22 C23 C28 7.2(7) . . . . ?
C28 C23 C24 O12 179.9(5) . . . . ?
C22 C23 C24 O12 -0.1(8) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C25 179.9(5) . . . . ?
O12 C24 C25 C26 179.9(5) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
O12 C24 C25 Cl7 -0.1(7) . . . . ?
C23 C24 C25 Cl7 180.0(4) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
Cl7 C25 C26 C27 -179.8(4) . . . . ?
C25 C26 C27 C28 -0.1(9) . . . . ?
C25 C26 C27 Cl8 179.5(4) . . . . ?
C26 C27 C28 C23 -0.1(8) . . . . ?
Cl8 C27 C28 C23 -179.7(4) . . . . ?
C24 C23 C28 C27 0.2(8) . . . . ?
C22 C23 C28 C27 -179.8(5) . . . . ?
O13 C29 C30 C35 2.7(8) . . . . ?
O14 C29 C30 C35 -177.8(5) . . . . ?
O13 C29 C30 C31 -177.5(5) . . . . ?
O14 C29 C30 C31 2.0(8) . . . . ?
C35 C30 C31 O15 -178.9(5) . . . . ?
C29 C30 C31 O15 1.3(8) . . . . ?
C35 C30 C31 C32 -1.3(8) . . . . ?
C29 C30 C31 C32 178.8(5) . . . . ?
O15 C31 C32 C33 178.8(5) . . . . ?
C30 C31 C32 C33 1.3(8) . . . . ?
O15 C31 C32 Cl10 -2.0(7) . . . . ?
C30 C31 C32 Cl10 -179.5(4) . . . . ?
C31 C32 C33 C34 -0.8(9) . . . . ?
Cl10 C32 C33 C34 -179.9(5) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C32 C33 C34 Cl9 179.7(5) . . . . ?
C33 C34 C35 C30 -0.3(10) . . . . ?
Cl9 C34 C35 C30 -179.7(5) . . . . ?
C31 C30 C35 C34 0.8(9) . . . . ?
C29 C30 C35 C34 -179.3(6) . . . . ?
O16 C36 C37 C42 -5.9(8) . . . . ?
O17 C36 C37 C42 173.9(5) . . . . ?
O16 C36 C37 C38 174.3(5) . . . . ?
O17 C36 C37 C38 -5.9(8) . . . . ?
C42 C37 C38 O18 -178.5(5) . . . . ?
C36 C37 C38 O18 1.3(8) . . . . ?
C42 C37 C38 C39 0.2(8) . . . . ?
C36 C37 C38 C39 -180.0(5) . . . . ?
O18 C38 C39 C40 178.1(5) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
O18 C38 C39 Cl11 -2.5(7) . . . . ?
C37 C38 C39 Cl11 178.7(4) . . . . ?
C38 C39 C40 C41 0.6(9) . . . . ?
Cl11 C39 C40 C41 -178.9(5) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
C39 C40 C41 Cl12 -179.7(5) . . . . ?
C40 C41 C42 C37 -0.5(10) . . . . ?
Cl12 C41 C42 C37 179.3(5) . . . . ?
C38 C37 C42 C41 0.3(9) . . . . ?
C36 C37 C42 C41 -179.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 1.83 2.557(5) 143.4 .
O6 H6 O5 0.84 1.89 2.621(6) 145.0 .
O9 H9 O8 0.84 1.79 2.531(5) 146.3 .
O12 H12O O11 0.84 1.77 2.510(6) 146.5 .
O15 H15 O14 0.84 1.79 2.508(6) 142.5 .
O18 H18 O17 0.84 1.77 2.513(6) 146.5 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.834
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.127
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/isopropanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1022846'
_audit_update_record             
;
2014-09-04 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Gd2 (H2 O)11 (C7 H3 Cl2 O3)3], 3(C7 H3 Cl2 O3), 4(H2 O)'
_chemical_formula_sum            'C42 H48 Cl12 Gd2 O33'
_chemical_formula_weight         1820.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.2461(2)
_cell_length_b                   32.8782(5)
_cell_length_c                   16.8424(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.574(2)
_cell_angle_gamma                90.00
_cell_volume                     6173.17(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35282
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10869
_reflns_number_gt                9734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0461P)²+145.6333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10869
_refine_ls_number_parameters     808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   0.633
_refine_ls_restrained_S_all      0.633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.86716(2) 0.788203(7) 0.522209(14) 0.01463(7) Uani 1 1 d . . .
Gd2 Gd 0.50682(2) 0.722183(7) 0.362403(14) 0.01501(7) Uani 1 1 d . . .
Cl1 Cl 0.28263(15) 0.93075(5) 0.33346(11) 0.0443(4) Uani 1 1 d . . .
Cl2 Cl 0.69680(15) 0.95726(4) 0.52654(9) 0.0374(3) Uani 1 1 d . . .
Cl3 Cl 0.98814(16) 0.57685(6) 0.66684(11) 0.0473(4) Uani 1 1 d . . .
Cl4 Cl 0.5726(2) 0.54541(6) 0.48281(14) 0.0671(6) Uani 1 1 d . . .
Cl5 Cl 1.33839(14) 0.93736(5) 0.84351(9) 0.0398(4) Uani 1 1 d . . .
Cl6 Cl 0.91687(14) 0.98917(4) 0.68626(10) 0.0384(4) Uani 1 1 d . . .
Cl9 Cl 0.4309(2) 0.53984(6) 0.65678(14) 0.0658(6) Uani 1 1 d . . .
Cl10 Cl 0.84682(16) 0.56098(5) 0.84692(10) 0.0433(4) Uani 1 1 d . . .
Cl11 Cl 1.18556(15) 0.89823(6) 1.00510(10) 0.0459(4) Uani 1 1 d . . .
Cl12 Cl 0.82149(18) 0.99579(6) 0.89107(14) 0.0606(5) Uani 1 1 d . . .
O1 O 0.6978(3) 0.80352(11) 0.4329(2) 0.0214(8) Uani 1 1 d . . .
O2 O 0.5323(3) 0.79335(10) 0.3495(2) 0.0191(7) Uani 1 1 d . . .
O3 O 0.3764(3) 0.84967(12) 0.3193(2) 0.0273(9) Uani 1 1 d . . .
H3 H 0.4047 0.8261 0.3182 0.041 Uiso 1 1 calc R . .
O4 O 0.6801(3) 0.69701(12) 0.4331(2) 0.0287(9) Uani 1 1 d . . .
O5 O 0.8253(4) 0.71680(12) 0.5258(2) 0.0281(9) Uani 1 1 d . . .
O6 O 0.9519(4) 0.65964(13) 0.6058(3) 0.0365(10) Uani 1 1 d . . .
H6 H 0.9359 0.6834 0.5893 0.055 Uiso 1 1 calc R . .
O7 O 0.9668(3) 0.83632(10) 0.6083(2) 0.0191(7) Uani 1 1 d . . .
O8 O 1.1435(4) 0.81443(12) 0.6691(3) 0.0326(9) Uani 1 1 d . . .
O9 O 1.2767(3) 0.86087(11) 0.7617(2) 0.0234(8) Uani 1 1 d . . .
H9 H 1.2552 0.8393 0.7373 0.035 Uiso 1 1 calc R . .
O10 O 0.4699(3) 0.81039(11) 0.5829(2) 0.0256(8) Uani 1 1 d . . .
O11 O 0.3074(3) 0.81055(12) 0.4924(2) 0.0302(9) Uani 1 1 d . . .
O12 O 0.1652(3) 0.86962(12) 0.4803(3) 0.0304(9) Uani 1 1 d . . .
H12O H 0.1922 0.8467 0.4698 0.046 Uiso 1 1 calc R . .
O13 O 0.5533(4) 0.69389(14) 0.6312(3) 0.0406(11) Uani 1 1 d . . .
O14 O 0.7309(4) 0.70219(12) 0.7057(2) 0.0340(10) Uani 1 1 d . . .
O15 O 0.8284(4) 0.64538(14) 0.7890(3) 0.0386(10) Uani 1 1 d . . .
H15 H 0.8190 0.6689 0.7696 0.058 Uiso 1 1 calc R . .
O16 O 0.7445(3) 0.85142(13) 0.7467(2) 0.0288(9) Uani 1 1 d . . .
O17 O 0.9079(4) 0.81502(12) 0.7849(2) 0.0304(9) Uani 1 1 d . . .
O18 O 1.0665(4) 0.83941(13) 0.8931(3) 0.0357(10) Uani 1 1 d . . .
H18 H 1.0283 0.8227 0.8618 0.054 Uiso 1 1 calc R . .
O1W O 0.9019(4) 0.75980(12) 0.3921(2) 0.0306(9) Uani 1 1 d . . .
H11 H 0.8930 0.7344 0.3863 0.046 Uiso 1 1 d R . .
H12 H 0.8556 0.7749 0.3614 0.046 Uiso 1 1 d R . .
O2W O 0.9273(3) 0.84458(12) 0.4465(2) 0.0279(9) Uani 1 1 d . . .
H21 H 0.9898 0.8582 0.4618 0.042 Uiso 1 1 d R . .
H22 H 0.8772 0.8603 0.4204 0.042 Uiso 1 1 d R . .
O3W O 0.7169(3) 0.81777(13) 0.5950(2) 0.0272(9) Uani 1 1 d . . .
H31 H 0.6805 0.8374 0.5702 0.041 Uiso 1 1 d R . .
H32 H 0.7038 0.8191 0.6432 0.041 Uiso 1 1 d R . .
O4W O 1.0700(3) 0.76855(12) 0.5376(2) 0.0270(8) Uani 1 1 d . . .
H41 H 1.1031 0.7710 0.4956 0.040 Uiso 1 1 d R . .
H42 H 1.0822 0.7452 0.5578 0.040 Uiso 1 1 d R . .
O5W O 0.8951(3) 0.76001(11) 0.6598(2) 0.0250(8) Uani 1 1 d . . .
H51 H 0.8594 0.7375 0.6526 0.037 Uiso 1 1 d R . .
H52 H 0.8480 0.7746 0.6828 0.037 Uiso 1 1 d R . .
O6W O 0.3195(3) 0.75697(12) 0.3687(2) 0.0269(8) Uani 1 1 d . . .
H61 H 0.2989 0.7757 0.3984 0.040 Uiso 1 1 d R . .
H62 H 0.2673 0.7384 0.3670 0.040 Uiso 1 1 d R . .
O7W O 0.3807(4) 0.67392(12) 0.4157(2) 0.0308(9) Uani 1 1 d . . .
H71 H 0.3381 0.6656 0.4502 0.046 Uiso 1 1 d R . .
H72 H 0.3871 0.6546 0.3835 0.046 Uiso 1 1 d R . .
O8W O 0.6628(4) 0.72956(11) 0.2785(2) 0.0289(9) Uani 1 1 d . . .
H81 H 0.6945 0.7473 0.2517 0.043 Uiso 1 1 d R . .
H82 H 0.7151 0.7115 0.2920 0.043 Uiso 1 1 d R . .
O9W O 0.5274(3) 0.65528(11) 0.3011(2) 0.0226(8) Uani 1 1 d . . .
H91 H 0.5951 0.6536 0.2847 0.034 Uiso 1 1 d R . .
H92 H 0.4721 0.6522 0.2626 0.034 Uiso 1 1 d R . .
O10W O 0.3996(3) 0.72532(12) 0.2291(2) 0.0256(8) Uani 1 1 d . . .
H101 H 0.4049 0.7122 0.1867 0.038 Uiso 1 1 d R . .
H102 H 0.3267 0.7316 0.2293 0.038 Uiso 1 1 d R . .
O11W O 0.5076(4) 0.74137(11) 0.4997(2) 0.0260(8) Uani 1 1 d . . .
H111 H 0.4984 0.7645 0.5198 0.039 Uiso 1 1 d R . .
H112 H 0.4871 0.7238 0.5317 0.039 Uiso 1 1 d R . .
O12W O 1.0906(5) 0.7594(2) 0.2946(3) 0.075(2) Uani 1 1 d . . .
H121 H 1.0365 0.7465 0.2653 0.112 Uiso 1 1 d R . .
H122 H 1.0569 0.7730 0.3278 0.112 Uiso 1 1 d R . .
O13W O 1.1445(6) 0.8369(2) 0.2379(4) 0.096(3) Uani 1 1 d . . .
H131 H 1.1925 0.8565 0.2489 0.144 Uiso 1 1 d R . .
H132 H 1.0776 0.8468 0.2182 0.144 Uiso 1 1 d R . .
O14W O 1.3148(4) 0.79786(15) 0.1599(3) 0.0465(12) Uani 1 1 d . . .
H141 H 1.3737 0.8140 0.1637 0.070 Uiso 1 1 d R . .
H142 H 1.3159 0.7841 0.1177 0.070 Uiso 1 1 d R . .
O15W O 1.2125(4) 0.79441(13) 0.0041(2) 0.0323(9) Uani 1 1 d . . .
H151 H 1.1872 0.7829 -0.0396 0.048 Uiso 1 1 d R . .
H152 H 1.1881 0.8187 0.0012 0.048 Uiso 1 1 d R . .
C1 C 0.6022(4) 0.81642(15) 0.3956(3) 0.0156(10) Uani 1 1 d . . .
C2 C 0.5647(4) 0.85942(15) 0.4046(3) 0.0167(10) Uani 1 1 d . . .
C3 C 0.4533(5) 0.87349(16) 0.3665(3) 0.0200(11) Uani 1 1 d . . .
C4 C 0.4207(5) 0.91378(17) 0.3795(3) 0.0260(12) Uani 1 1 d . . .
C5 C 0.4938(5) 0.93957(16) 0.4276(3) 0.0272(12) Uani 1 1 d . . .
H5 H 0.4701 0.9669 0.4355 0.033 Uiso 1 1 calc R . .
C6 C 0.6033(5) 0.92508(16) 0.4648(3) 0.0242(12) Uani 1 1 d . . .
C7 C 0.6388(5) 0.88593(15) 0.4534(3) 0.0192(10) Uani 1 1 d . . .
H7 H 0.7145 0.8767 0.4788 0.023 Uiso 1 1 calc R . .
C8 C 0.7575(4) 0.68958(15) 0.4916(3) 0.0177(10) Uani 1 1 d . . .
C9 C 0.7688(5) 0.64714(16) 0.5208(3) 0.0225(11) Uani 1 1 d . . .
C10 C 0.8638(5) 0.63439(17) 0.5754(3) 0.0264(12) Uani 1 1 d . . .
C11 C 0.8688(6) 0.59345(19) 0.6003(4) 0.0333(14) Uani 1 1 d . . .
C12 C 0.7800(6) 0.56673(19) 0.5713(4) 0.0357(14) Uani 1 1 d . . .
H12A H 0.7839 0.5392 0.5884 0.043 Uiso 1 1 calc R . .
C13 C 0.6855(6) 0.5799(2) 0.5177(4) 0.0398(15) Uani 1 1 d . . .
C14 C 0.6772(5) 0.61870(18) 0.4906(3) 0.0302(13) Uani 1 1 d . . .
H14 H 0.6120 0.6269 0.4524 0.036 Uiso 1 1 calc R . .
C15 C 1.0638(4) 0.84165(15) 0.6532(3) 0.0183(10) Uani 1 1 d . . .
C16 C 1.0872(4) 0.88259(15) 0.6906(3) 0.0165(10) Uani 1 1 d . . .
C17 C 1.1918(4) 0.88984(16) 0.7433(3) 0.0196(11) Uani 1 1 d . . .
C18 C 1.2093(5) 0.92833(17) 0.7779(3) 0.0240(12) Uani 1 1 d . . .
C19 C 1.1256(5) 0.95880(17) 0.7600(3) 0.0275(12) Uani 1 1 d . . .
H19 H 1.1386 0.9849 0.7837 0.033 Uiso 1 1 calc R . .
C20 C 1.0233(5) 0.95116(16) 0.7078(3) 0.0247(12) Uani 1 1 d . . .
C21 C 1.0028(5) 0.91324(15) 0.6730(3) 0.0201(11) Uani 1 1 d . . .
H21A H 0.9316 0.9082 0.6373 0.024 Uiso 1 1 calc R . .
Cl7 Cl 0.09692(13) 0.95380(5) 0.50448(9) 0.0367(3) Uani 1 1 d . . .
Cl8 Cl 0.52367(15) 0.96209(5) 0.69181(10) 0.0381(3) Uani 1 1 d . . .
C22 C 0.3793(4) 0.82811(16) 0.5453(3) 0.0205(11) Uani 1 1 d . . .
C23 C 0.3559(4) 0.87138(15) 0.5632(3) 0.0179(10) Uani 1 1 d . . .
C24 C 0.2487(5) 0.89002(16) 0.5289(3) 0.0212(11) Uani 1 1 d . . .
C25 C 0.2290(5) 0.93070(17) 0.5465(3) 0.0253(12) Uani 1 1 d . . .
C26 C 0.3118(5) 0.95296(17) 0.5963(3) 0.0271(12) Uani 1 1 d . . .
H26 H 0.2970 0.9806 0.6079 0.033 Uiso 1 1 calc R . .
C27 C 0.4175(5) 0.93404(16) 0.6291(3) 0.0238(11) Uani 1 1 d . . .
C28 C 0.4404(5) 0.89423(16) 0.6131(3) 0.0211(11) Uani 1 1 d . . .
H28 H 0.5137 0.8821 0.6358 0.025 Uiso 1 1 calc R . .
C29 C 0.6413(5) 0.68071(17) 0.6771(3) 0.0272(12) Uani 1 1 d . . .
C30 C 0.6427(5) 0.63768(16) 0.7024(3) 0.0236(11) Uani 1 1 d . . .
C31 C 0.7360(5) 0.62114(16) 0.7571(3) 0.0202(11) Uani 1 1 d . . .
C32 C 0.7314(5) 0.58068(17) 0.7790(3) 0.0264(12) Uani 1 1 d . . .
C33 C 0.6388(6) 0.55616(19) 0.7485(4) 0.0353(14) Uani 1 1 d . . .
H33 H 0.6373 0.5284 0.7637 0.042 Uiso 1 1 calc R . .
C34 C 0.5476(6) 0.5722(2) 0.6954(4) 0.0390(15) Uani 1 1 d . . .
C35 C 0.5475(5) 0.6121(2) 0.6718(4) 0.0327(14) Uani 1 1 d . . .
H35 H 0.4834 0.6224 0.6349 0.039 Uiso 1 1 calc R . .
C36 C 0.8456(5) 0.84706(17) 0.7871(3) 0.0239(12) Uani 1 1 d . . .
C37 C 0.8978(5) 0.88082(17) 0.8410(3) 0.0227(11) Uani 1 1 d . . .
C38 C 1.0062(5) 0.87448(17) 0.8912(3) 0.0242(12) Uani 1 1 d . . .
C39 C 1.0533(5) 0.90633(18) 0.9409(3) 0.0286(13) Uani 1 1 d . . .
C40 C 0.9974(6) 0.94311(19) 0.9403(4) 0.0355(14) Uani 1 1 d . . .
H40 H 1.0311 0.9646 0.9737 0.043 Uiso 1 1 calc R . .
C41 C 0.8919(6) 0.94872(19) 0.8910(4) 0.0352(14) Uani 1 1 d . . .
C42 C 0.8406(5) 0.91829(19) 0.8409(4) 0.0307(13) Uani 1 1 d . . .
H42A H 0.7674 0.9230 0.8070 0.037 Uiso 1 1 calc 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
Gd1 O1 2.321(3) . ?
Gd1 O7 2.331(3) . ?
Gd1 O4W 2.353(4) . ?
Gd1 O2W 2.397(4) . ?
Gd1 O5 2.397(4) . ?
Gd1 O3W 2.419(4) . ?
Gd1 O1W 2.461(4) . ?
Gd1 O5W 2.477(4) . ?
Gd2 O4 2.299(4) . ?
Gd2 O2 2.371(3) . ?
Gd2 O7W 2.382(4) . ?
Gd2 O11W 2.396(4) . ?
Gd2 O10W 2.406(4) . ?
Gd2 O8W 2.406(4) . ?
Gd2 O6W 2.411(4) . ?
Gd2 O9W 2.453(3) . ?
Cl1 C4 1.734(6) . ?
Cl2 C6 1.738(6) . ?
Cl3 C11 1.720(6) . ?
Cl4 C13 1.744(7) . ?
Cl5 C18 1.731(5) . ?
Cl6 C20 1.735(6) . ?
Cl9 C34 1.747(6) . ?
Cl10 C32 1.738(6) . ?
Cl11 C39 1.740(6) . ?
Cl12 C41 1.738(6) . ?
O1 C1 1.246(6) . ?
O2 C1 1.279(6) . ?
O3 C3 1.347(6) . ?
O3 H3 0.8400 . ?
O4 C8 1.250(6) . ?
O5 C8 1.264(6) . ?
O6 C10 1.341(7) . ?
O6 H6 0.8400 . ?
O7 C15 1.255(6) . ?
O8 C15 1.270(6) . ?
O9 C17 1.356(6) . ?
O9 H9 0.8400 . ?
O10 C22 1.269(6) . ?
O11 C22 1.262(7) . ?
O12 C24 1.342(7) . ?
O12 H12O 0.8400 . ?
O13 C29 1.251(7) . ?
O14 C29 1.272(7) . ?
O15 C31 1.363(7) . ?
O15 H15 0.8400 . ?
O16 C36 1.253(7) . ?
O17 C36 1.268(7) . ?
O18 C38 1.336(7) . ?
O18 H18 0.8400 . ?
O1W H11 0.8438 . ?
O1W H12 0.8438 . ?
O2W H21 0.8449 . ?
O2W H22 0.8440 . ?
O3W H31 0.8437 . ?
O3W H32 0.8443 . ?
O4W H41 0.8451 . ?
O4W H42 0.8435 . ?
O5W H51 0.8439 . ?
O5W H52 0.8454 . ?
O6W H61 0.8443 . ?
O6W H62 0.8448 . ?
O7W H71 0.8455 . ?
O7W H72 0.8442 . ?
O8W H81 0.8447 . ?
O8W H82 0.8443 . ?
O9W H91 0.8463 . ?
O9W H92 0.8440 . ?
O10W H101 0.8439 . ?
O10W H102 0.8460 . ?
O11W H111 0.8438 . ?
O11W H112 0.8442 . ?
O12W H121 0.8441 . ?
O12W H122 0.8448 . ?
O13W H131 0.8444 . ?
O13W H132 0.8449 . ?
O14W H141 0.8451 . ?
O14W H142 0.8438 . ?
O15W H151 0.8436 . ?
O15W H152 0.8439 . ?
C1 C2 1.489(7) . ?
C2 C7 1.396(7) . ?
C2 C3 1.408(7) . ?
C3 C4 1.400(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.480(7) . ?
C9 C10 1.380(8) . ?
C9 C14 1.434(8) . ?
C10 C11 1.409(8) . ?
C11 C12 1.371(9) . ?
C12 C13 1.371(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.355(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.495(7) . ?
C16 C21 1.389(7) . ?
C16 C17 1.398(7) . ?
C17 C18 1.396(8) . ?
C18 C19 1.380(8) . ?
C19 C20 1.377(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21A 0.9500 . ?
Cl7 C25 1.734(5) . ?
Cl8 C27 1.749(6) . ?
C22 C23 1.485(7) . ?
C23 C28 1.401(7) . ?
C23 C24 1.407(7) . ?
C24 C25 1.394(8) . ?
C25 C26 1.379(8) . ?
C26 C27 1.390(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.477(8) . ?
C30 C35 1.404(8) . ?
C30 C31 1.411(8) . ?
C31 C32 1.383(8) . ?
C32 C33 1.363(9) . ?
C33 C34 1.373(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.503(7) . ?
C37 C42 1.390(8) . ?
C37 C38 1.404(8) . ?
C38 C39 1.401(8) . ?
C39 C40 1.363(9) . ?
C40 C41 1.368(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(8) . ?
C42 H42A 0.9500 . ?

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 Gd1 O7 122.81(12) . . ?
O1 Gd1 O4W 146.31(13) . . ?
O7 Gd1 O4W 74.82(13) . . ?
O1 Gd1 O2W 75.66(13) . . ?
O7 Gd1 O2W 70.11(13) . . ?
O4W Gd1 O2W 86.20(14) . . ?
O1 Gd1 O5 94.69(13) . . ?
O7 Gd1 O5 136.81(12) . . ?
O4W Gd1 O5 85.36(14) . . ?
O2W Gd1 O5 147.26(13) . . ?
O1 Gd1 O3W 70.91(12) . . ?
O7 Gd1 O3W 73.88(12) . . ?
O4W Gd1 O3W 141.88(13) . . ?
O2W Gd1 O3W 102.92(14) . . ?
O5 Gd1 O3W 103.18(14) . . ?
O1 Gd1 O1W 73.62(13) . . ?
O7 Gd1 O1W 133.81(13) . . ?
O4W Gd1 O1W 74.25(13) . . ?
O2W Gd1 O1W 74.39(14) . . ?
O5 Gd1 O1W 72.87(14) . . ?
O3W Gd1 O1W 143.86(13) . . ?
O1 Gd1 O5W 132.79(13) . . ?
O7 Gd1 O5W 71.38(12) . . ?
O4W Gd1 O5W 78.03(13) . . ?
O2W Gd1 O5W 140.99(12) . . ?
O5 Gd1 O5W 67.11(12) . . ?
O3W Gd1 O5W 71.75(13) . . ?
O1W Gd1 O5W 132.53(13) . . ?
O4 Gd2 O2 107.35(13) . . ?
O4 Gd2 O7W 94.08(15) . . ?
O2 Gd2 O7W 141.03(13) . . ?
O4 Gd2 O11W 72.55(13) . . ?
O2 Gd2 O11W 81.01(12) . . ?
O7W Gd2 O11W 74.82(13) . . ?
O4 Gd2 O10W 141.67(13) . . ?
O2 Gd2 O10W 85.63(12) . . ?
O7W Gd2 O10W 97.49(14) . . ?
O11W Gd2 O10W 145.78(13) . . ?
O4 Gd2 O8W 72.94(14) . . ?
O2 Gd2 O8W 74.94(12) . . ?
O7W Gd2 O8W 143.64(13) . . ?
O11W Gd2 O8W 129.07(14) . . ?
O10W Gd2 O8W 76.22(13) . . ?
O4 Gd2 O6W 146.45(13) . . ?
O2 Gd2 O6W 69.69(12) . . ?
O7W Gd2 O6W 74.48(14) . . ?
O11W Gd2 O6W 74.02(13) . . ?
O10W Gd2 O6W 71.81(13) . . ?
O8W Gd2 O6W 133.39(13) . . ?
O4 Gd2 O9W 76.97(13) . . ?
O2 Gd2 O9W 145.78(12) . . ?
O7W Gd2 O9W 69.82(12) . . ?
O11W Gd2 O9W 130.80(12) . . ?
O10W Gd2 O9W 73.11(12) . . ?
O8W Gd2 O9W 74.14(12) . . ?
O6W Gd2 O9W 125.11(12) . . ?
C1 O1 Gd1 168.6(3) . . ?
C1 O2 Gd2 127.0(3) . . ?
C3 O3 H3 109.5 . . ?
C8 O4 Gd2 158.9(3) . . ?
C8 O5 Gd1 142.2(3) . . ?
C10 O6 H6 109.5 . . ?
C15 O7 Gd1 141.1(3) . . ?
C17 O9 H9 109.5 . . ?
C24 O12 H12O 109.5 . . ?
C31 O15 H15 109.5 . . ?
C38 O18 H18 109.5 . . ?
Gd1 O1W H11 116.6 . . ?
Gd1 O1W H12 99.5 . . ?
H11 O1W H12 117.1 . . ?
Gd1 O2W H21 122.0 . . ?
Gd1 O2W H22 122.4 . . ?
H21 O2W H22 107.8 . . ?
Gd1 O3W H31 112.4 . . ?
Gd1 O3W H32 136.8 . . ?
H31 O3W H32 107.6 . . ?
Gd1 O4W H41 114.1 . . ?
Gd1 O4W H42 113.4 . . ?
H41 O4W H42 111.0 . . ?
Gd1 O5W H51 101.2 . . ?
Gd1 O5W H52 101.9 . . ?
H51 O5W H52 104.5 . . ?
Gd2 O6W H61 133.0 . . ?
Gd2 O6W H62 105.3 . . ?
H61 O6W H62 107.5 . . ?
Gd2 O7W H71 153.3 . . ?
Gd2 O7W H72 98.8 . . ?
H71 O7W H72 107.7 . . ?
Gd2 O8W H81 140.7 . . ?
Gd2 O8W H82 107.9 . . ?
H81 O8W H82 107.5 . . ?
Gd2 O9W H91 109.6 . . ?
Gd2 O9W H92 109.3 . . ?
H91 O9W H92 110.2 . . ?
Gd2 O10W H101 133.2 . . ?
Gd2 O10W H102 111.9 . . ?
H101 O10W H102 107.8 . . ?
Gd2 O11W H111 129.8 . . ?
Gd2 O11W H112 118.0 . . ?
H111 O11W H112 107.6 . . ?
H121 O12W H122 107.5 . . ?
H131 O13W H132 107.8 . . ?
H141 O14W H142 107.6 . . ?
H151 O15W H152 107.7 . . ?
O1 C1 O2 121.7(5) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 117.7(4) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 120.8(4) . . ?
O3 C3 C4 118.8(5) . . ?
O3 C3 C2 122.8(5) . . ?
C4 C3 C2 118.4(5) . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 Cl1 119.9(4) . . ?
C3 C4 Cl1 118.2(4) . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 Cl2 119.4(4) . . ?
C5 C6 Cl2 119.4(4) . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O4 C8 O5 122.5(5) . . ?
O4 C8 C9 117.9(5) . . ?
O5 C8 C9 119.7(5) . . ?
C10 C9 C14 119.7(5) . . ?
C10 C9 C8 122.3(5) . . ?
C14 C9 C8 118.1(5) . . ?
O6 C10 C9 122.3(5) . . ?
O6 C10 C11 118.6(5) . . ?
C9 C10 C11 119.1(5) . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 Cl3 119.9(5) . . ?
C10 C11 Cl3 119.6(5) . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C14 C13 C12 122.1(6) . . ?
C14 C13 Cl4 119.0(5) . . ?
C12 C13 Cl4 119.0(5) . . ?
C13 C14 C9 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
O7 C15 O8 124.2(5) . . ?
O7 C15 C16 118.0(4) . . ?
O8 C15 C16 117.8(4) . . ?
C21 C16 C17 120.4(5) . . ?
C21 C16 C15 119.1(4) . . ?
C17 C16 C15 120.5(5) . . ?
O9 C17 C18 119.0(5) . . ?
O9 C17 C16 122.3(5) . . ?
C18 C17 C16 118.7(5) . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 Cl5 120.3(4) . . ?
C17 C18 Cl5 118.8(4) . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 Cl6 119.8(4) . . ?
C21 C20 Cl6 119.3(4) . . ?
C20 C21 C16 119.5(5) . . ?
C20 C21 H21A 120.2 . . ?
C16 C21 H21A 120.2 . . ?
O10 C22 O11 122.7(5) . . ?
O10 C22 C23 119.4(5) . . ?
O11 C22 C23 117.9(5) . . ?
C28 C23 C24 119.3(5) . . ?
C28 C23 C22 120.7(5) . . ?
C24 C23 C22 120.0(5) . . ?
O12 C24 C25 119.4(5) . . ?
O12 C24 C23 121.7(5) . . ?
C25 C24 C23 118.8(5) . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 Cl7 119.3(4) . . ?
C24 C25 Cl7 119.0(4) . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 Cl8 119.5(4) . . ?
C26 C27 Cl8 119.0(4) . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O13 C29 O14 124.4(5) . . ?
O13 C29 C30 119.2(6) . . ?
O14 C29 C30 116.5(5) . . ?
C35 C30 C31 118.3(5) . . ?
C35 C30 C29 119.3(5) . . ?
C31 C30 C29 122.4(5) . . ?
O15 C31 C32 120.7(5) . . ?
O15 C31 C30 119.7(5) . . ?
C32 C31 C30 119.6(5) . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 Cl10 119.7(5) . . ?
C31 C32 Cl10 118.9(5) . . ?
C32 C33 C34 119.1(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 121.9(6) . . ?
C35 C34 Cl9 120.2(5) . . ?
C33 C34 Cl9 118.0(5) . . ?
C34 C35 C30 119.7(6) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
O16 C36 O17 122.9(5) . . ?
O16 C36 C37 119.8(5) . . ?
O17 C36 C37 117.3(5) . . ?
C42 C37 C38 119.8(5) . . ?
C42 C37 C36 120.7(5) . . ?
C38 C37 C36 119.5(5) . . ?
O18 C38 C39 118.7(5) . . ?
O18 C38 C37 122.7(5) . . ?
C39 C38 C37 118.7(5) . . ?
C40 C39 C38 121.4(6) . . ?
C40 C39 Cl11 119.8(4) . . ?
C38 C39 Cl11 118.8(5) . . ?
C39 C40 C41 119.1(6) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 122.1(6) . . ?
C40 C41 Cl12 118.5(5) . . ?
C42 C41 Cl12 119.4(5) . . ?
C41 C42 C37 119.0(6) . . ?
C41 C42 H42A 120.5 . . ?
C37 C42 H42A 120.5 . . ?

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
O7 Gd1 O1 C1 -34.6(18) . . . . ?
O4W Gd1 O1 C1 -148.6(17) . . . . ?
O2W Gd1 O1 C1 -89.0(17) . . . . ?
O5 Gd1 O1 C1 122.8(17) . . . . ?
O3W Gd1 O1 C1 20.4(17) . . . . ?
O1W Gd1 O1 C1 -166.6(18) . . . . ?
O5W Gd1 O1 C1 59.9(18) . . . . ?
O4 Gd2 O2 C1 -25.0(4) . . . . ?
O7W Gd2 O2 C1 95.4(4) . . . . ?
O11W Gd2 O2 C1 43.5(4) . . . . ?
O10W Gd2 O2 C1 -168.1(4) . . . . ?
O8W Gd2 O2 C1 -91.2(4) . . . . ?
O6W Gd2 O2 C1 119.7(4) . . . . ?
O9W Gd2 O2 C1 -117.2(4) . . . . ?
O2 Gd2 O4 C8 74.3(10) . . . . ?
O7W Gd2 O4 C8 -72.7(10) . . . . ?
O11W Gd2 O4 C8 -0.1(10) . . . . ?
O10W Gd2 O4 C8 180(100) . . . . ?
O8W Gd2 O4 C8 141.9(11) . . . . ?
O6W Gd2 O4 C8 -4.9(12) . . . . ?
O9W Gd2 O4 C8 -140.9(11) . . . . ?
O1 Gd1 O5 C8 10.4(6) . . . . ?
O7 Gd1 O5 C8 162.2(5) . . . . ?
O4W Gd1 O5 C8 -135.8(6) . . . . ?
O2W Gd1 O5 C8 -60.2(6) . . . . ?
O3W Gd1 O5 C8 81.9(6) . . . . ?
O1W Gd1 O5 C8 -60.9(5) . . . . ?
O5W Gd1 O5 C8 145.2(6) . . . . ?
O1 Gd1 O7 C15 -165.9(5) . . . . ?
O4W Gd1 O7 C15 -17.6(5) . . . . ?
O2W Gd1 O7 C15 -109.0(5) . . . . ?
O5 Gd1 O7 C15 48.1(6) . . . . ?
O3W Gd1 O7 C15 140.4(5) . . . . ?
O1W Gd1 O7 C15 -67.0(6) . . . . ?
O5W Gd1 O7 C15 64.6(5) . . . . ?
Gd1 O1 C1 O2 -144.3(15) . . . . ?
Gd1 O1 C1 C2 35(2) . . . . ?
Gd2 O2 C1 O1 29.6(6) . . . . ?
Gd2 O2 C1 C2 -149.4(3) . . . . ?
O1 C1 C2 C7 1.9(7) . . . . ?
O2 C1 C2 C7 -179.1(4) . . . . ?
O1 C1 C2 C3 -176.1(4) . . . . ?
O2 C1 C2 C3 3.0(7) . . . . ?
C7 C2 C3 O3 -179.2(5) . . . . ?
C1 C2 C3 O3 -1.3(7) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
O3 C3 C4 C5 179.1(5) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
O3 C3 C4 Cl1 -0.3(7) . . . . ?
C2 C3 C4 Cl1 -179.2(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
Cl1 C4 C5 C6 179.1(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C4 C5 C6 Cl2 -179.6(4) . . . . ?
C5 C6 C7 C2 -0.8(8) . . . . ?
Cl2 C6 C7 C2 179.4(4) . . . . ?
C3 C2 C7 C6 0.7(7) . . . . ?
C1 C2 C7 C6 -177.3(4) . . . . ?
Gd2 O4 C8 O5 -70.7(12) . . . . ?
Gd2 O4 C8 C9 109.4(10) . . . . ?
Gd1 O5 C8 O4 1.3(9) . . . . ?
Gd1 O5 C8 C9 -178.8(4) . . . . ?
O4 C8 C9 C10 168.6(5) . . . . ?
O5 C8 C9 C10 -11.3(8) . . . . ?
O4 C8 C9 C14 -11.2(7) . . . . ?
O5 C8 C9 C14 168.9(5) . . . . ?
C14 C9 C10 O6 -179.9(5) . . . . ?
C8 C9 C10 O6 0.3(8) . . . . ?
C14 C9 C10 C11 0.1(8) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
O6 C10 C11 C12 179.4(5) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
O6 C10 C11 Cl3 -1.3(7) . . . . ?
C9 C10 C11 Cl3 178.7(4) . . . . ?
C10 C11 C12 C13 0.0(9) . . . . ?
Cl3 C11 C12 C13 -179.3(5) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C11 C12 C13 Cl4 -179.1(5) . . . . ?
C12 C13 C14 C9 -1.7(10) . . . . ?
Cl4 C13 C14 C9 178.6(4) . . . . ?
C10 C9 C14 C13 1.0(8) . . . . ?
C8 C9 C14 C13 -179.1(5) . . . . ?
Gd1 O7 C15 O8 -6.8(9) . . . . ?
Gd1 O7 C15 C16 173.6(3) . . . . ?
O7 C15 C16 C21 -1.6(7) . . . . ?
O8 C15 C16 C21 178.7(5) . . . . ?
O7 C15 C16 C17 177.7(4) . . . . ?
O8 C15 C16 C17 -2.0(7) . . . . ?
C21 C16 C17 O9 -179.6(4) . . . . ?
C15 C16 C17 O9 1.1(7) . . . . ?
C21 C16 C17 C18 0.3(7) . . . . ?
C15 C16 C17 C18 -179.0(5) . . . . ?
O9 C17 C18 C19 179.3(5) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
O9 C17 C18 Cl5 -0.4(7) . . . . ?
C16 C17 C18 Cl5 179.7(4) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
Cl5 C18 C19 C20 -179.9(4) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C18 C19 C20 Cl6 179.1(4) . . . . ?
C19 C20 C21 C16 -0.5(8) . . . . ?
Cl6 C20 C21 C16 -179.4(4) . . . . ?
C17 C16 C21 C20 0.3(8) . . . . ?
C15 C16 C21 C20 179.6(5) . . . . ?
O10 C22 C23 C28 8.4(7) . . . . ?
O11 C22 C23 C28 -171.4(5) . . . . ?
O10 C22 C23 C24 -172.6(5) . . . . ?
O11 C22 C23 C24 7.7(7) . . . . ?
C28 C23 C24 O12 179.5(5) . . . . ?
C22 C23 C24 O12 0.5(7) . . . . ?
C28 C23 C24 C25 -0.9(7) . . . . ?
C22 C23 C24 C25 -179.9(5) . . . . ?
O12 C24 C25 C26 179.8(5) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
O12 C24 C25 Cl7 -0.3(7) . . . . ?
C23 C24 C25 Cl7 -179.9(4) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
Cl7 C25 C26 C27 -179.6(4) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C25 C26 C27 Cl8 179.6(4) . . . . ?
C26 C27 C28 C23 -0.7(8) . . . . ?
Cl8 C27 C28 C23 179.8(4) . . . . ?
C24 C23 C28 C27 1.1(7) . . . . ?
C22 C23 C28 C27 -179.9(5) . . . . ?
O13 C29 C30 C35 2.5(8) . . . . ?
O14 C29 C30 C35 -178.7(5) . . . . ?
O13 C29 C30 C31 -176.9(5) . . . . ?
O14 C29 C30 C31 1.9(8) . . . . ?
C35 C30 C31 O15 -178.8(5) . . . . ?
C29 C30 C31 O15 0.6(8) . . . . ?
C35 C30 C31 C32 0.0(7) . . . . ?
C29 C30 C31 C32 179.4(5) . . . . ?
O15 C31 C32 C33 179.1(5) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?
O15 C31 C32 Cl10 -0.9(7) . . . . ?
C30 C31 C32 Cl10 -179.6(4) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
Cl10 C32 C33 C34 179.4(5) . . . . ?
C32 C33 C34 C35 0.5(10) . . . . ?
C32 C33 C34 Cl9 179.5(5) . . . . ?
C33 C34 C35 C30 -0.2(10) . . . . ?
Cl9 C34 C35 C30 -179.1(5) . . . . ?
C31 C30 C35 C34 -0.1(8) . . . . ?
C29 C30 C35 C34 -179.5(5) . . . . ?
O16 C36 C37 C42 -6.0(8) . . . . ?
O17 C36 C37 C42 173.7(5) . . . . ?
O16 C36 C37 C38 174.6(5) . . . . ?
O17 C36 C37 C38 -5.7(7) . . . . ?
C42 C37 C38 O18 -178.9(5) . . . . ?
C36 C37 C38 O18 0.5(8) . . . . ?
C42 C37 C38 C39 0.7(8) . . . . ?
C36 C37 C38 C39 -180.0(5) . . . . ?
O18 C38 C39 C40 178.5(5) . . . . ?
C37 C38 C39 C40 -1.1(8) . . . . ?
O18 C38 C39 Cl11 -2.0(7) . . . . ?
C37 C38 C39 Cl11 178.4(4) . . . . ?
C38 C39 C40 C41 1.1(9) . . . . ?
Cl11 C39 C40 C41 -178.4(5) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C39 C40 C41 Cl12 179.9(5) . . . . ?
C40 C41 C42 C37 0.2(9) . . . . ?
Cl12 C41 C42 C37 179.7(4) . . . . ?
C38 C37 C42 C41 -0.2(8) . . . . ?
C36 C37 C42 C41 -179.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 1.82 2.555(5) 146.0 .
O6 H6 O5 0.84 1.88 2.621(6) 145.8 .
O9 H9 O8 0.84 1.79 2.529(5) 146.6 .
O12 H12O O11 0.84 1.76 2.507(6) 146.7 .
O15 H15 O14 0.84 1.75 2.501(6) 148.0 .
O18 H18 O17 0.84 1.76 2.508(6) 146.6 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.121
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/propanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tb
_database_code_depnum_ccdc_archive 'CCDC 1022847'
_audit_update_record             
;
2014-09-04 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Tb2 (H2 O)11 (C7 H3 Cl2 O3)3], 3(C7 H3 Cl2 O3), 4(H2 O)'
_chemical_formula_sum            'C42 H48 Cl12 O33 Tb2'
_chemical_formula_weight         1824.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.1659(3)
_cell_length_b                   32.7362(7)
_cell_length_c                   16.7650(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.458(3)
_cell_angle_gamma                90.00
_cell_volume                     6076.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20414
_cell_measurement_theta_min      3.1210
_cell_measurement_theta_max      27.5300

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3592
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measurement_method       'ω scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            80534
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.59
_reflns_number_total             14047
_reflns_number_gt                11538
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0461P)²+145.6333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14047
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.86889(3) 0.788181(11) 0.52176(2) 0.00984(10) Uani 1 1 d . . .
Tb2 Tb 0.50805(4) 0.721947(11) 0.36074(2) 0.01015(10) Uani 1 1 d . . .
Cl1 Cl 0.2824(2) 0.92954(8) 0.33096(17) 0.0320(6) Uani 1 1 d . . .
Cl2 Cl 0.6972(2) 0.95710(7) 0.52634(15) 0.0272(5) Uani 1 1 d . . .
Cl3 Cl 0.9899(3) 0.57844(9) 0.66726(18) 0.0370(6) Uani 1 1 d . . .
Cl4 Cl 0.5736(3) 0.54523(9) 0.4819(2) 0.0490(8) Uani 1 1 d . . .
Cl5 Cl 1.3388(2) 0.93719(8) 0.84372(15) 0.0294(5) Uani 1 1 d . . .
Cl6 Cl 0.9153(2) 0.98930(7) 0.68538(16) 0.0285(5) Uani 1 1 d . . .
Cl9 Cl 0.4321(3) 0.53883(9) 0.6570(2) 0.0446(7) Uani 1 1 d . . .
Cl10 Cl 0.8509(2) 0.56175(8) 0.84772(15) 0.0304(5) Uani 1 1 d . . .
Cl11 Cl 1.1886(2) 0.89746(9) 1.00629(17) 0.0345(6) Uani 1 1 d . . .
Cl12 Cl 0.8240(3) 0.99637(9) 0.8905(2) 0.0464(8) Uani 1 1 d . . .
O1 O 0.7014(5) 0.80246(18) 0.4340(4) 0.0168(12) Uani 1 1 d . . .
O2 O 0.5340(6) 0.79162(18) 0.3502(4) 0.0159(12) Uani 1 1 d . . .
O3 O 0.3782(6) 0.8484(2) 0.3175(4) 0.0212(14) Uani 1 1 d . . .
H3 H 0.3959 0.8238 0.3276 0.032 Uiso 1 1 calc R . .
O4 O 0.6787(6) 0.6974(2) 0.4296(4) 0.0259(15) Uani 1 1 d . . .
O5 O 0.8234(6) 0.71858(19) 0.5248(4) 0.0211(14) Uani 1 1 d . . .
O6 O 0.9515(7) 0.6613(2) 0.6044(5) 0.0317(17) Uani 1 1 d . . .
H6 H 0.9266 0.6854 0.5974 0.048 Uiso 1 1 calc R . .
O7 O 0.9656(5) 0.83589(18) 0.6068(4) 0.0177(13) Uani 1 1 d . . .
O8 O 1.1432(6) 0.8136(2) 0.6681(4) 0.0238(14) Uani 1 1 d . . .
O9 O 1.2775(6) 0.8603(2) 0.7609(4) 0.0200(13) Uani 1 1 d . . .
H9 H 1.2465 0.8372 0.7508 0.030 Uiso 1 1 calc R . .
O10 O 0.4718(6) 0.80961(19) 0.5815(4) 0.0215(14) Uani 1 1 d . . .
O11 O 0.3072(6) 0.8100(2) 0.4903(4) 0.0227(14) Uani 1 1 d . . .
O12 O 0.1653(6) 0.8691(2) 0.4790(4) 0.0233(14) Uani 1 1 d . . .
H12O H 0.1911 0.8456 0.4707 0.035 Uiso 1 1 calc R . .
O13 O 0.5521(7) 0.6939(2) 0.6288(4) 0.0283(16) Uani 1 1 d . . .
O14 O 0.7305(6) 0.7030(2) 0.7045(4) 0.0245(15) Uani 1 1 d . . .
O15 O 0.8297(7) 0.6463(2) 0.7886(4) 0.0278(15) Uani 1 1 d . . .
H15 H 0.8300 0.6677 0.7609 0.042 Uiso 1 1 calc R . .
O16 O 0.7469(6) 0.8513(2) 0.7451(4) 0.0226(14) Uani 1 1 d . . .
O17 O 0.9115(7) 0.8149(2) 0.7833(4) 0.0240(14) Uani 1 1 d . . .
O18 O 1.0692(7) 0.8385(2) 0.8924(4) 0.0270(15) Uani 1 1 d . . .
H18 H 1.0302 0.8221 0.8603 0.041 Uiso 1 1 calc R . .
O1w O 0.9029(6) 0.7596(2) 0.3942(4) 0.0264(15) Uani 1 1 d . . .
H11 H 0.8941 0.7342 0.3885 0.040 Uiso 1 1 d R . .
H12 H 0.8567 0.7747 0.3636 0.040 Uiso 1 1 d R . .
O2w O 0.9256(6) 0.8437(2) 0.4477(4) 0.0225(14) Uani 1 1 d . . .
H21 H 0.9882 0.8573 0.4630 0.034 Uiso 1 1 d R . .
H22 H 0.8756 0.8594 0.4216 0.034 Uiso 1 1 d R . .
O3w O 0.7201(6) 0.8168(2) 0.5931(4) 0.0211(14) Uani 1 1 d . . .
H31 H 0.6837 0.8363 0.5683 0.032 Uiso 1 1 d R . .
H32 H 0.7071 0.8181 0.6413 0.032 Uiso 1 1 d R . .
O4w O 1.0679(6) 0.7685(2) 0.5370(4) 0.0215(14) Uani 1 1 d . . .
H41 H 1.1010 0.7710 0.4950 0.032 Uiso 1 1 d R . .
H42 H 1.0801 0.7452 0.5572 0.032 Uiso 1 1 d R . .
O5w O 0.8969(6) 0.75987(19) 0.6574(4) 0.0207(14) Uani 1 1 d . . .
H51 H 0.8612 0.7373 0.6502 0.031 Uiso 1 1 d R . .
H52 H 0.8498 0.7745 0.6804 0.031 Uiso 1 1 d R . .
O6w O 0.3235(6) 0.75651(19) 0.3661(4) 0.0209(14) Uani 1 1 d . . .
H61 H 0.3029 0.7752 0.3957 0.031 Uiso 1 1 d R . .
H62 H 0.2713 0.7380 0.3644 0.031 Uiso 1 1 d R . .
O7w O 0.3836(6) 0.6747(2) 0.4141(4) 0.0231(14) Uani 1 1 d . . .
H71 H 0.3410 0.6664 0.4486 0.035 Uiso 1 1 d R . .
H72 H 0.3900 0.6554 0.3819 0.035 Uiso 1 1 d R . .
O8w O 0.6627(6) 0.7294(2) 0.2782(4) 0.0247(15) Uani 1 1 d . . .
H81 H 0.6944 0.7472 0.2515 0.037 Uiso 1 1 d R . .
H82 H 0.7150 0.7114 0.2917 0.037 Uiso 1 1 d R . .
O9w O 0.5291(6) 0.65611(19) 0.3001(4) 0.0204(13) Uani 1 1 d . . .
H91 H 0.5969 0.6544 0.2837 0.031 Uiso 1 1 d R . .
H92 H 0.4738 0.6530 0.2616 0.031 Uiso 1 1 d R . .
O10w O 0.4023(6) 0.7248(2) 0.2294(4) 0.0215(14) Uani 1 1 d . . .
H101 H 0.4076 0.7116 0.1870 0.032 Uiso 1 1 d R . .
H102 H 0.3294 0.7310 0.2296 0.032 Uiso 1 1 d R . .
O11w O 0.5065(6) 0.74057(19) 0.4958(4) 0.0215(14) Uani 1 1 d . . .
H111 H 0.4973 0.7637 0.5159 0.032 Uiso 1 1 d R . .
H112 H 0.4860 0.7229 0.5279 0.032 Uiso 1 1 d R . .
O12w O 1.0905(8) 0.7600(3) 0.2948(5) 0.055(3) Uani 1 1 d . . .
H121 H 1.0364 0.7471 0.2655 0.083 Uiso 1 1 d R . .
H122 H 1.0568 0.7736 0.3280 0.083 Uiso 1 1 d R . .
O13w O 1.1453(8) 0.8355(3) 0.2365(6) 0.054(3) Uani 1 1 d . . .
H131 H 1.1934 0.8551 0.2476 0.080 Uiso 1 1 d R . .
H132 H 1.0785 0.8454 0.2169 0.080 Uiso 1 1 d R . .
O14w O 1.3157(7) 0.7967(2) 0.1595(5) 0.0337(17) Uani 1 1 d . . .
H141 H 1.3746 0.8128 0.1633 0.050 Uiso 1 1 d R . .
H142 H 1.3169 0.7829 0.1173 0.050 Uiso 1 1 d R . .
O15w O 1.2143(6) 0.7932(2) 0.0019(4) 0.0245(15) Uani 1 1 d . . .
H151 H 1.1889 0.7817 -0.0418 0.037 Uiso 1 1 d R . .
H152 H 1.1899 0.8175 -0.0011 0.037 Uiso 1 1 d R . .
C1 C 0.6061(7) 0.8149(3) 0.3960(5) 0.0130(16) Uani 1 1 d . . .
C2 C 0.5674(8) 0.8586(3) 0.4046(5) 0.0154(17) Uani 1 1 d . . .
C3 C 0.4549(8) 0.8728(3) 0.3649(5) 0.0133(16) Uani 1 1 d . . .
C4 C 0.4205(9) 0.9129(3) 0.3774(6) 0.0207(19) Uani 1 1 d . . .
C5 C 0.4945(9) 0.9388(3) 0.4267(5) 0.0199(19) Uani 1 1 d . . .
H5 H 0.4704 0.9662 0.4346 0.024 Uiso 1 1 calc R . .
C6 C 0.6038(8) 0.9245(3) 0.4644(6) 0.0195(18) Uani 1 1 d . . .
C7 C 0.6414(8) 0.8854(3) 0.4538(5) 0.0168(17) Uani 1 1 d . . .
H7 H 0.7175 0.8764 0.4798 0.020 Uiso 1 1 calc R . .
C8 C 0.7553(8) 0.6908(3) 0.4904(5) 0.0149(17) Uani 1 1 d . . .
C9 C 0.7693(9) 0.6482(3) 0.5195(6) 0.023(2) Uani 1 1 d . . .
C10 C 0.8647(10) 0.6355(3) 0.5757(6) 0.026(2) Uani 1 1 d . . .
C11 C 0.8696(10) 0.5944(3) 0.5990(6) 0.030(2) Uani 1 1 d . . .
C12 C 0.7820(10) 0.5678(3) 0.5715(6) 0.028(2) Uani 1 1 d . . .
H12A H 0.7866 0.5402 0.5892 0.034 Uiso 1 1 calc R . .
C13 C 0.6853(11) 0.5806(3) 0.5173(7) 0.034(2) Uani 1 1 d . . .
C14 C 0.6764(10) 0.6190(3) 0.4893(6) 0.026(2) Uani 1 1 d . . .
H14 H 0.6108 0.6269 0.4506 0.031 Uiso 1 1 calc R . .
C15 C 1.0637(8) 0.8413(3) 0.6519(5) 0.0178(18) Uani 1 1 d . . .
C16 C 1.0868(8) 0.8823(3) 0.6895(5) 0.0149(17) Uani 1 1 d . . .
C17 C 1.1927(8) 0.8896(3) 0.7424(5) 0.0172(17) Uani 1 1 d . . .
C18 C 1.2099(9) 0.9283(3) 0.7766(5) 0.0193(18) Uani 1 1 d . . .
C19 C 1.1260(9) 0.9588(3) 0.7605(6) 0.0216(19) Uani 1 1 d . . .
H19 H 1.1380 0.9847 0.7859 0.026 Uiso 1 1 calc R . .
C20 C 1.0225(9) 0.9512(3) 0.7060(6) 0.0198(19) Uani 1 1 d . . .
C21 C 1.0025(8) 0.9132(2) 0.6719(5) 0.0152(17) Uani 1 1 d . . .
H21A H 0.9309 0.9082 0.6361 0.018 Uiso 1 1 calc R . .
Cl7 Cl 0.0964(2) 0.95398(7) 0.50346(15) 0.0268(5) Uani 1 1 d . . .
Cl8 Cl 0.5249(2) 0.96211(7) 0.69204(15) 0.0280(5) Uani 1 1 d . . .
C22 C 0.3813(8) 0.8275(3) 0.5440(5) 0.0162(17) Uani 1 1 d . . .
C23 C 0.3569(8) 0.8712(3) 0.5627(5) 0.0153(17) Uani 1 1 d . . .
C24 C 0.2488(8) 0.8895(3) 0.5279(5) 0.0187(18) Uani 1 1 d . . .
C25 C 0.2289(9) 0.9306(3) 0.5451(6) 0.0202(19) Uani 1 1 d . . .
C26 C 0.3117(9) 0.9529(3) 0.5958(6) 0.0221(19) Uani 1 1 d . . .
H26 H 0.2966 0.9807 0.6077 0.027 Uiso 1 1 calc R . .
C27 C 0.4184(9) 0.9337(3) 0.6292(6) 0.022(2) Uani 1 1 d . . .
C28 C 0.4420(9) 0.8936(3) 0.6136(5) 0.0196(18) Uani 1 1 d . . .
H28 H 0.5151 0.8812 0.6370 0.024 Uiso 1 1 calc R . .
C29 C 0.6394(9) 0.6808(3) 0.6754(5) 0.0181(18) Uani 1 1 d . . .
C30 C 0.6421(9) 0.6373(3) 0.7018(5) 0.0199(19) Uani 1 1 d . . .
C31 C 0.7369(8) 0.6217(3) 0.7568(6) 0.0195(18) Uani 1 1 d . . .
C32 C 0.7340(9) 0.5810(3) 0.7794(5) 0.0199(19) Uani 1 1 d . . .
C33 C 0.6411(10) 0.5559(3) 0.7492(6) 0.027(2) Uani 1 1 d . . .
H33 H 0.6398 0.5281 0.7658 0.032 Uiso 1 1 calc R . .
C34 C 0.5499(10) 0.5712(3) 0.6946(7) 0.029(2) Uani 1 1 d . . .
C35 C 0.5474(9) 0.6115(3) 0.6703(6) 0.023(2) Uani 1 1 d . . .
H35 H 0.4828 0.6216 0.6331 0.027 Uiso 1 1 calc R . .
C36 C 0.8489(8) 0.8472(3) 0.7861(5) 0.0171(17) Uani 1 1 d . . .
C37 C 0.9003(9) 0.8809(3) 0.8401(5) 0.0204(19) Uani 1 1 d . . .
C38 C 1.0091(9) 0.8743(3) 0.8917(6) 0.0206(19) Uani 1 1 d . . .
C39 C 1.0551(9) 0.9061(3) 0.9419(6) 0.024(2) Uani 1 1 d . . .
C40 C 1.0008(10) 0.9428(3) 0.9417(6) 0.028(2) Uani 1 1 d . . .
H40 H 1.0348 0.9640 0.9761 0.034 Uiso 1 1 calc R . .
C41 C 0.8924(10) 0.9492(3) 0.8897(7) 0.029(2) Uani 1 1 d . . .
C42 C 0.8428(9) 0.9185(3) 0.8407(6) 0.024(2) Uani 1 1 d . . .
H42A H 0.7688 0.9229 0.8070 0.028 Uiso 1 1 calc R . .


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 2.273(6) . ?
Tb1 O5 2.337(6) . ?
Tb1 O7 2.289(6) . ?
Tb1 O1w 2.409(7) . ?
Tb1 O2w 2.334(6) . ?
Tb1 O3w 2.363(6) . ?
Tb1 O4w 2.296(6) . ?
Tb1 O5w 2.438(6) . ?
Tb2 O2 2.309(6) . ?
Tb2 O4 2.244(7) . ?
Tb2 O6w 2.362(6) . ?
Tb2 O7w 2.334(6) . ?
Tb2 O8w 2.361(7) . ?
Tb2 O9w 2.407(6) . ?
Tb2 O10w 2.362(6) . ?
Tb2 O11w 2.348(6) . ?
Cl1 C4 1.723(10) . ?
Cl2 C6 1.738(10) . ?
Cl3 C11 1.728(12) . ?
Cl4 C13 1.749(11) . ?
Cl5 C18 1.733(10) . ?
Cl6 C20 1.732(10) . ?
Cl9 C34 1.743(11) . ?
Cl10 C32 1.739(10) . ?
Cl11 C39 1.746(11) . ?
Cl12 C41 1.722(10) . ?
O1 C1 1.235(10) . ?
O2 C1 1.286(10) . ?
O3 C3 1.351(11) . ?
O3 H3 0.8400 . ?
O4 C8 1.262(11) . ?
O5 C8 1.275(11) . ?
O6 C10 1.329(13) . ?
O6 H6 0.8400 . ?
O7 C15 1.260(11) . ?
O8 C15 1.273(11) . ?
O9 C17 1.355(11) . ?
O9 H9 0.8400 . ?
O10 C22 1.263(11) . ?
O11 C22 1.277(11) . ?
O12 C24 1.338(11) . ?
O12 H12O 0.8400 . ?
O13 C29 1.243(12) . ?
O14 C29 1.294(11) . ?
O15 C31 1.365(12) . ?
O15 H15 0.8400 . ?
O16 C36 1.259(11) . ?
O17 C36 1.272(11) . ?
O18 C38 1.348(12) . ?
O18 H18 0.8400 . ?
O1w H11 0.8401 . ?
O1w H12 0.8400 . ?
O2w H21 0.8401 . ?
O2w H22 0.8400 . ?
O3w H31 0.8400 . ?
O3w H32 0.8401 . ?
O4w H41 0.8400 . ?
O4w H42 0.8399 . ?
O5w H51 0.8399 . ?
O5w H52 0.8402 . ?
O6w H61 0.8401 . ?
O6w H62 0.8401 . ?
O7w H71 0.8401 . ?
O7w H72 0.8403 . ?
O8w H81 0.8401 . ?
O8w H82 0.8399 . ?
O9w H91 0.8400 . ?
O9w H92 0.8401 . ?
O10w H101 0.8401 . ?
O10w H102 0.8401 . ?
O11w H111 0.8400 . ?
O11w H112 0.8399 . ?
O12w H121 0.8400 . ?
O12w H122 0.8400 . ?
O13w H131 0.8401 . ?
O13w H132 0.8400 . ?
O14w H141 0.8401 . ?
O14w H142 0.8399 . ?
O15w H151 0.8401 . ?
O15w H152 0.8401 . ?
C1 C2 1.508(12) . ?
C2 C7 1.398(12) . ?
C2 C3 1.421(12) . ?
C3 C4 1.391(12) . ?
C4 C5 1.382(13) . ?
C5 C6 1.382(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.478(12) . ?
C9 C10 1.391(15) . ?
C9 C14 1.452(15) . ?
C10 C11 1.400(14) . ?
C11 C12 1.346(16) . ?
C12 C13 1.383(16) . ?
C12 H12A 0.9500 . ?
C13 C14 1.339(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.491(12) . ?
C16 C21 1.389(12) . ?
C16 C17 1.404(12) . ?
C17 C18 1.393(13) . ?
C18 C19 1.373(14) . ?
C19 C20 1.399(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(12) . ?
C21 H21A 0.9500 . ?
Cl7 C25 1.730(10) . ?
Cl8 C27 1.751(10) . ?
C22 C23 1.497(12) . ?
C23 C28 1.399(13) . ?
C23 C24 1.405(13) . ?
C24 C25 1.399(13) . ?
C25 C26 1.382(14) . ?
C26 C27 1.398(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.491(12) . ?
C30 C35 1.401(14) . ?
C30 C31 1.406(13) . ?
C31 C32 1.388(13) . ?
C32 C33 1.369(14) . ?
C33 C34 1.374(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.492(12) . ?
C37 C42 1.389(14) . ?
C37 C38 1.414(14) . ?
C38 C39 1.395(13) . ?
C39 C40 1.345(15) . ?
C40 C41 1.413(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(14) . ?
C42 H42A 0.9500 . ?

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 123.0(2) . . ?
O1 Tb1 O4w 146.4(2) . . ?
O7 Tb1 O4w 75.5(2) . . ?
O1 Tb1 O2w 75.7(2) . . ?
O7 Tb1 O2w 70.2(2) . . ?
O4w Tb1 O2w 87.3(2) . . ?
O1 Tb1 O5 93.0(2) . . ?
O7 Tb1 O5 137.6(2) . . ?
O4w Tb1 O5 86.2(2) . . ?
O2w Tb1 O5 147.7(2) . . ?
O1 Tb1 O3w 70.9(2) . . ?
O7 Tb1 O3w 73.8(2) . . ?
O4w Tb1 O3w 142.1(2) . . ?
O2w Tb1 O3w 102.6(2) . . ?
O5 Tb1 O3w 101.9(2) . . ?
O1 Tb1 O1w 73.5(2) . . ?
O7 Tb1 O1w 134.6(2) . . ?
O4w Tb1 O1w 74.2(2) . . ?
O2w Tb1 O1w 75.3(2) . . ?
O5 Tb1 O1w 72.6(2) . . ?
O3w Tb1 O1w 143.7(2) . . ?
O1 Tb1 O5w 132.6(2) . . ?
O7 Tb1 O5w 71.7(2) . . ?
O4w Tb1 O5w 77.5(2) . . ?
O2w Tb1 O5w 141.4(2) . . ?
O5 Tb1 O5w 67.1(2) . . ?
O3w Tb1 O5w 72.0(2) . . ?
O1w Tb1 O5w 131.6(2) . . ?
O4 Tb2 O2 106.6(2) . . ?
O4 Tb2 O7w 94.3(3) . . ?
O2 Tb2 O7w 140.4(2) . . ?
O4 Tb2 O11w 73.1(2) . . ?
O2 Tb2 O11w 80.4(2) . . ?
O7w Tb2 O11w 73.9(2) . . ?
O4 Tb2 O8w 72.6(3) . . ?
O2 Tb2 O8w 75.2(2) . . ?
O7w Tb2 O8w 144.1(2) . . ?
O11w Tb2 O8w 129.5(3) . . ?
O4 Tb2 O10w 141.4(2) . . ?
O2 Tb2 O10w 86.7(2) . . ?
O7w Tb2 O10w 97.6(2) . . ?
O11w Tb2 O10w 145.5(2) . . ?
O8w Tb2 O10w 76.4(2) . . ?
O4 Tb2 O6w 147.0(2) . . ?
O2 Tb2 O6w 69.4(2) . . ?
O7w Tb2 O6w 74.8(2) . . ?
O11w Tb2 O6w 73.9(2) . . ?
O8w Tb2 O6w 132.9(2) . . ?
O10w Tb2 O6w 71.6(2) . . ?
O4 Tb2 O9w 76.9(2) . . ?
O2 Tb2 O9w 146.3(2) . . ?
O7w Tb2 O9w 70.4(2) . . ?
O11w Tb2 O9w 130.8(2) . . ?
O8w Tb2 O9w 74.1(2) . . ?
O10w Tb2 O9w 72.9(2) . . ?
O6w Tb2 O9w 125.3(2) . . ?
C1 O1 Tb1 169.2(6) . . ?
C1 O2 Tb2 127.9(5) . . ?
C3 O3 H3 109.5 . . ?
C8 O4 Tb2 156.7(6) . . ?
C8 O5 Tb1 143.6(6) . . ?
C10 O6 H6 109.5 . . ?
C15 O7 Tb1 140.6(6) . . ?
C17 O9 H9 109.5 . . ?
C24 O12 H12O 109.5 . . ?
C31 O15 H15 109.5 . . ?
C38 O18 H18 109.5 . . ?
Tb1 O1w H11 117.1 . . ?
Tb1 O1w H12 99.2 . . ?
H11 O1w H12 117.1 . . ?
Tb1 O2w H21 121.6 . . ?
Tb1 O2w H22 123.1 . . ?
H21 O2w H22 107.7 . . ?
Tb1 O3w H31 112.2 . . ?
Tb1 O3w H32 136.7 . . ?
H31 O3w H32 107.7 . . ?
Tb1 O4w H41 113.8 . . ?
Tb1 O4w H42 113.8 . . ?
H41 O4w H42 111.1 . . ?
Tb1 O5w H51 101.4 . . ?
Tb1 O5w H52 101.5 . . ?
H51 O5w H52 104.6 . . ?
Tb2 O6w H61 132.8 . . ?
Tb2 O6w H62 105.0 . . ?
H61 O6w H62 107.7 . . ?
Tb2 O7w H71 153.7 . . ?
Tb2 O7w H72 98.5 . . ?
H71 O7w H72 107.7 . . ?
Tb2 O8w H81 140.7 . . ?
Tb2 O8w H82 107.8 . . ?
H81 O8w H82 107.7 . . ?
Tb2 O9w H91 109.9 . . ?
Tb2 O9w H92 109.3 . . ?
H91 O9w H92 110.1 . . ?
Tb2 O10w H101 133.4 . . ?
Tb2 O10w H102 111.9 . . ?
H101 O10w H102 107.7 . . ?
Tb2 O11w H111 129.6 . . ?
Tb2 O11w H112 118.4 . . ?
H111 O11w H112 107.7 . . ?
H121 O12w H122 107.7 . . ?
H131 O13w H132 107.7 . . ?
H141 O14w H142 107.7 . . ?
H151 O15w H152 107.7 . . ?
O1 C1 O2 122.9(8) . . ?
O1 C1 C2 120.1(8) . . ?
O2 C1 C2 117.0(7) . . ?
C7 C2 C3 119.4(8) . . ?
C7 C2 C1 119.8(8) . . ?
C3 C2 C1 120.8(8) . . ?
O3 C3 C4 118.7(8) . . ?
O3 C3 C2 122.4(8) . . ?
C4 C3 C2 118.8(8) . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 Cl1 120.4(7) . . ?
C3 C4 Cl1 118.6(7) . . ?
C4 C5 C6 119.3(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.8(9) . . ?
C7 C6 Cl2 118.9(7) . . ?
C5 C6 Cl2 119.4(7) . . ?
C6 C7 C2 119.7(9) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O5 123.0(8) . . ?
O4 C8 C9 117.5(8) . . ?
O5 C8 C9 119.5(8) . . ?
C10 C9 C14 119.2(9) . . ?
C10 C9 C8 123.0(9) . . ?
C14 C9 C8 117.8(9) . . ?
O6 C10 C9 120.9(9) . . ?
O6 C10 C11 120.7(10) . . ?
C9 C10 C11 118.4(10) . . ?
C12 C11 C10 121.7(10) . . ?
C12 C11 Cl3 120.0(9) . . ?
C10 C11 Cl3 118.3(9) . . ?
C11 C12 C13 119.9(10) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 122.1(11) . . ?
C14 C13 Cl4 119.0(9) . . ?
C12 C13 Cl4 118.8(8) . . ?
C13 C14 C9 118.6(10) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 H14 120.7 . . ?
O7 C15 O8 123.7(8) . . ?
O7 C15 C16 118.0(8) . . ?
O8 C15 C16 118.3(8) . . ?
C21 C16 C17 120.1(8) . . ?
C21 C16 C15 119.5(8) . . ?
C17 C16 C15 120.4(8) . . ?
O9 C17 C18 119.7(8) . . ?
O9 C17 C16 122.0(8) . . ?
C18 C17 C16 118.3(8) . . ?
C19 C18 C17 121.8(9) . . ?
C19 C18 Cl5 119.6(7) . . ?
C17 C18 Cl5 118.6(7) . . ?
C18 C19 C20 118.9(9) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 120.6(9) . . ?
C21 C20 Cl6 119.8(7) . . ?
C19 C20 Cl6 119.5(7) . . ?
C20 C21 C16 120.2(9) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
O10 C22 O11 123.1(8) . . ?
O10 C22 C23 119.7(8) . . ?
O11 C22 C23 117.3(8) . . ?
C28 C23 C24 120.6(8) . . ?
C28 C23 C22 120.1(8) . . ?
C24 C23 C22 119.4(8) . . ?
O12 C24 C25 119.3(8) . . ?
O12 C24 C23 122.3(8) . . ?
C25 C24 C23 118.3(9) . . ?
C26 C25 C24 121.6(9) . . ?
C26 C25 Cl7 118.9(7) . . ?
C24 C25 Cl7 119.5(8) . . ?
C25 C26 C27 118.3(9) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 122.0(9) . . ?
C28 C27 Cl8 119.4(8) . . ?
C26 C27 Cl8 118.6(7) . . ?
C27 C28 C23 119.1(9) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
O13 C29 O14 123.8(8) . . ?
O13 C29 C30 120.0(9) . . ?
O14 C29 C30 116.1(8) . . ?
C35 C30 C31 119.8(9) . . ?
C35 C30 C29 118.5(9) . . ?
C31 C30 C29 121.7(9) . . ?
O15 C31 C32 120.3(9) . . ?
O15 C31 C30 120.8(8) . . ?
C32 C31 C30 118.9(9) . . ?
C33 C32 C31 121.4(9) . . ?
C33 C32 Cl10 119.6(8) . . ?
C31 C32 Cl10 119.1(7) . . ?
C32 C33 C34 119.1(9) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 122.1(10) . . ?
C33 C34 Cl9 118.5(8) . . ?
C35 C34 Cl9 119.3(9) . . ?
C34 C35 C30 118.6(9) . . ?
C34 C35 H35 120.7 . . ?
C30 C35 H35 120.7 . . ?
O16 C36 O17 122.1(8) . . ?
O16 C36 C37 120.1(8) . . ?
O17 C36 C37 117.8(8) . . ?
C42 C37 C38 119.5(9) . . ?
C42 C37 C36 121.2(9) . . ?
C38 C37 C36 119.4(8) . . ?
O18 C38 C39 120.0(9) . . ?
O18 C38 C37 121.7(8) . . ?
C39 C38 C37 118.3(9) . . ?
C40 C39 C38 122.4(10) . . ?
C40 C39 Cl11 119.6(8) . . ?
C38 C39 Cl11 118.0(8) . . ?
C39 C40 C41 119.0(9) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 120.5(9) . . ?
C42 C41 Cl12 121.2(9) . . ?
C40 C41 Cl12 118.3(8) . . ?
C41 C42 C37 120.3(10) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?

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
O7 Tb1 O1 C1 -32(3) . . . . ?
O4w Tb1 O1 C1 -148(3) . . . . ?
O2w Tb1 O1 C1 -86(3) . . . . ?
O5 Tb1 O1 C1 124(3) . . . . ?
O3w Tb1 O1 C1 23(3) . . . . ?
O1w Tb1 O1 C1 -165(3) . . . . ?
O5w Tb1 O1 C1 63(3) . . . . ?
O4 Tb2 O2 C1 -23.4(7) . . . . ?
O7w Tb2 O2 C1 95.4(7) . . . . ?
O11w Tb2 O2 C1 45.6(7) . . . . ?
O8w Tb2 O2 C1 -89.7(7) . . . . ?
O10w Tb2 O2 C1 -166.5(7) . . . . ?
O6w Tb2 O2 C1 121.9(7) . . . . ?
O9w Tb2 O2 C1 -114.7(7) . . . . ?
O2 Tb2 O4 C8 73.4(16) . . . . ?
O7w Tb2 O4 C8 -72.6(16) . . . . ?
O11w Tb2 O4 C8 -0.8(16) . . . . ?
O8w Tb2 O4 C8 141.5(16) . . . . ?
O10w Tb2 O4 C8 179.5(15) . . . . ?
O6w Tb2 O4 C8 -4.2(19) . . . . ?
O9w Tb2 O4 C8 -141.3(16) . . . . ?
O1 Tb1 O5 C8 11.9(10) . . . . ?
O7 Tb1 O5 C8 161.8(9) . . . . ?
O4w Tb1 O5 C8 -134.5(10) . . . . ?
O2w Tb1 O5 C8 -55.7(12) . . . . ?
O3w Tb1 O5 C8 83.0(10) . . . . ?
O1w Tb1 O5 C8 -59.9(10) . . . . ?
O5w Tb1 O5 C8 147.4(10) . . . . ?
O1 Tb1 O7 C15 -166.0(9) . . . . ?
O4w Tb1 O7 C15 -16.9(9) . . . . ?
O2w Tb1 O7 C15 -109.2(9) . . . . ?
O5 Tb1 O7 C15 50.6(10) . . . . ?
O3w Tb1 O7 C15 140.5(9) . . . . ?
O1w Tb1 O7 C15 -66.5(10) . . . . ?
O5w Tb1 O7 C15 64.5(9) . . . . ?
Tb1 O1 C1 O2 -145(3) . . . . ?
Tb1 O1 C1 C2 32(4) . . . . ?
Tb2 O2 C1 O1 27.3(11) . . . . ?
Tb2 O2 C1 C2 -150.4(5) . . . . ?
O1 C1 C2 C7 1.8(12) . . . . ?
O2 C1 C2 C7 179.6(8) . . . . ?
O1 C1 C2 C3 -176.5(8) . . . . ?
O2 C1 C2 C3 1.4(11) . . . . ?
C7 C2 C3 O3 -178.9(8) . . . . ?
C1 C2 C3 O3 -0.6(12) . . . . ?
C7 C2 C3 C4 -1.1(12) . . . . ?
C1 C2 C3 C4 177.1(8) . . . . ?
O3 C3 C4 C5 178.6(8) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
O3 C3 C4 Cl1 -0.7(11) . . . . ?
C2 C3 C4 Cl1 -178.5(6) . . . . ?
C3 C4 C5 C6 -0.4(14) . . . . ?
Cl1 C4 C5 C6 178.8(7) . . . . ?
C4 C5 C6 C7 0.5(14) . . . . ?
C4 C5 C6 Cl2 179.9(7) . . . . ?
C5 C6 C7 C2 -0.9(13) . . . . ?
Cl2 C6 C7 C2 179.7(7) . . . . ?
C3 C2 C7 C6 1.2(12) . . . . ?
C1 C2 C7 C6 -177.1(8) . . . . ?
Tb2 O4 C8 O5 -71.5(19) . . . . ?
Tb2 O4 C8 C9 111.6(15) . . . . ?
Tb1 O5 C8 O4 1.8(15) . . . . ?
Tb1 O5 C8 C9 178.6(7) . . . . ?
O4 C8 C9 C10 167.6(9) . . . . ?
O5 C8 C9 C10 -9.3(13) . . . . ?
O4 C8 C9 C14 -14.4(12) . . . . ?
O5 C8 C9 C14 168.6(8) . . . . ?
C14 C9 C10 O6 179.7(9) . . . . ?
C8 C9 C10 O6 -2.3(15) . . . . ?
C14 C9 C10 C11 2.2(14) . . . . ?
C8 C9 C10 C11 -179.8(9) . . . . ?
O6 C10 C11 C12 179.2(10) . . . . ?
C9 C10 C11 C12 -3.2(15) . . . . ?
O6 C10 C11 Cl3 1.1(13) . . . . ?
C9 C10 C11 Cl3 178.6(7) . . . . ?
C10 C11 C12 C13 1.5(16) . . . . ?
Cl3 C11 C12 C13 179.5(8) . . . . ?
C11 C12 C13 C14 1.5(17) . . . . ?
C11 C12 C13 Cl4 179.4(8) . . . . ?
C12 C13 C14 C9 -2.4(17) . . . . ?
Cl4 C13 C14 C9 179.7(8) . . . . ?
C10 C9 C14 C13 0.5(15) . . . . ?
C8 C9 C14 C13 -177.6(9) . . . . ?
Tb1 O7 C15 O8 -7.9(15) . . . . ?
Tb1 O7 C15 C16 173.4(6) . . . . ?
O7 C15 C16 C21 -2.1(12) . . . . ?
O8 C15 C16 C21 179.0(8) . . . . ?
O7 C15 C16 C17 177.8(8) . . . . ?
O8 C15 C16 C17 -1.0(13) . . . . ?
C21 C16 C17 O9 -179.7(8) . . . . ?
C15 C16 C17 O9 0.4(13) . . . . ?
C21 C16 C17 C18 0.5(13) . . . . ?
C15 C16 C17 C18 -179.5(8) . . . . ?
O9 C17 C18 C19 -179.2(8) . . . . ?
C16 C17 C18 C19 0.6(13) . . . . ?
O9 C17 C18 Cl5 -1.3(12) . . . . ?
C16 C17 C18 Cl5 178.6(7) . . . . ?
C17 C18 C19 C20 -2.3(14) . . . . ?
Cl5 C18 C19 C20 179.8(7) . . . . ?
C18 C19 C20 C21 2.8(14) . . . . ?
C18 C19 C20 Cl6 179.6(7) . . . . ?
C19 C20 C21 C16 -1.8(14) . . . . ?
Cl6 C20 C21 C16 -178.6(7) . . . . ?
C17 C16 C21 C20 0.1(13) . . . . ?
C15 C16 C21 C20 -179.9(8) . . . . ?
O10 C22 C23 C28 8.3(12) . . . . ?
O11 C22 C23 C28 -172.3(8) . . . . ?
O10 C22 C23 C24 -172.5(8) . . . . ?
O11 C22 C23 C24 6.9(12) . . . . ?
C28 C23 C24 O12 -180.0(8) . . . . ?
C22 C23 C24 O12 0.8(13) . . . . ?
C28 C23 C24 C25 0.3(13) . . . . ?
C22 C23 C24 C25 -178.9(8) . . . . ?
O12 C24 C25 C26 179.4(8) . . . . ?
C23 C24 C25 C26 -0.8(13) . . . . ?
O12 C24 C25 Cl7 0.4(12) . . . . ?
C23 C24 C25 Cl7 -179.8(7) . . . . ?
C24 C25 C26 C27 1.0(14) . . . . ?
Cl7 C25 C26 C27 180.0(7) . . . . ?
C25 C26 C27 C28 -0.6(14) . . . . ?
C25 C26 C27 Cl8 178.9(7) . . . . ?
C26 C27 C28 C23 0.1(14) . . . . ?
Cl8 C27 C28 C23 -179.4(7) . . . . ?
C24 C23 C28 C27 0.1(13) . . . . ?
C22 C23 C28 C27 179.3(8) . . . . ?
O13 C29 C30 C35 2.7(13) . . . . ?
O14 C29 C30 C35 -178.2(8) . . . . ?
O13 C29 C30 C31 -177.5(9) . . . . ?
O14 C29 C30 C31 1.5(12) . . . . ?
C35 C30 C31 O15 -179.6(8) . . . . ?
C29 C30 C31 O15 0.6(13) . . . . ?
C35 C30 C31 C32 -0.6(13) . . . . ?
C29 C30 C31 C32 179.6(8) . . . . ?
O15 C31 C32 C33 179.1(9) . . . . ?
C30 C31 C32 C33 0.2(14) . . . . ?
O15 C31 C32 Cl10 -0.8(12) . . . . ?
C30 C31 C32 Cl10 -179.8(7) . . . . ?
C31 C32 C33 C34 0.8(15) . . . . ?
Cl10 C32 C33 C34 -179.2(8) . . . . ?
C32 C33 C34 C35 -1.4(16) . . . . ?
C32 C33 C34 Cl9 -179.8(8) . . . . ?
C33 C34 C35 C30 0.9(16) . . . . ?
Cl9 C34 C35 C30 179.3(7) . . . . ?
C31 C30 C35 C34 0.1(14) . . . . ?
C29 C30 C35 C34 179.9(9) . . . . ?
O16 C36 C37 C42 -6.0(13) . . . . ?
O17 C36 C37 C42 173.8(9) . . . . ?
O16 C36 C37 C38 173.7(8) . . . . ?
O17 C36 C37 C38 -6.4(12) . . . . ?
C42 C37 C38 O18 -179.0(9) . . . . ?
C36 C37 C38 O18 1.3(13) . . . . ?
C42 C37 C38 C39 0.1(14) . . . . ?
C36 C37 C38 C39 -179.7(8) . . . . ?
O18 C38 C39 C40 177.9(9) . . . . ?
C37 C38 C39 C40 -1.2(15) . . . . ?
O18 C38 C39 Cl11 -1.7(13) . . . . ?
C37 C38 C39 Cl11 179.2(7) . . . . ?
C38 C39 C40 C41 0.9(16) . . . . ?
Cl11 C39 C40 C41 -179.5(8) . . . . ?
C39 C40 C41 C42 0.6(16) . . . . ?
C39 C40 C41 Cl12 179.9(8) . . . . ?
C40 C41 C42 C37 -1.7(16) . . . . ?
Cl12 C41 C42 C37 179.0(8) . . . . ?
C38 C37 C42 C41 1.3(15) . . . . ?
C36 C37 C42 C41 -178.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 1.87 2.556(9) 138.5 .
O6 H6 O5 0.84 1.90 2.616(10) 142.0 .
O9 H9 O8 0.84 1.85 2.531(9) 136.6 .
O12 H12o O11 0.84 1.74 2.493(9) 147.6 .
O15 H15 O14 0.84 1.79 2.500(10) 141.6 .
O18 H18 O17 0.84 1.74 2.491(10) 147.4 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         6.533
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.264

#===============================================================================
