# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_thr138-4
_database_code_depnum_ccdc_archive 'CCDC 1462820'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_audit_creation_date             2015-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H50 F12 O14 Tb2'
_chemical_formula_sum            'C72 H50 F12 O14 Tb2'
_chemical_formula_weight         1684.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.2874(7)
_cell_length_b                   14.2711(4)
_cell_length_c                   18.5381(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.300(3)
_cell_angle_gamma                90.00
_cell_volume                     6708.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8845
_cell_measurement_theta_min      3.1071
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26117
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00  -23.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6390  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   28.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6390   57.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00   41.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6390  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -27.00   49.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890   57.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   23.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890  -99.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -73.00  -37.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890 -178.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega  -91.00    2.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890  -57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   47.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8890   57.0000   90.0000 93
;
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_orient_matrix_UB_11      0.0071354000
_diffrn_orient_matrix_UB_12      -0.0466003000
_diffrn_orient_matrix_UB_13      -0.0063502000
_diffrn_orient_matrix_UB_21      -0.0222477000
_diffrn_orient_matrix_UB_22      -0.0170342000
_diffrn_orient_matrix_UB_23      0.0108434000
_diffrn_orient_matrix_UB_31      -0.0153773000
_diffrn_orient_matrix_UB_32      0.0029621000
_diffrn_orient_matrix_UB_33      -0.0376199000
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   synchrotron
_diffrn_source_type              'Bend magnet, Station 11.3.1, ALS, LBNL'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5657
_reflns_number_total             7929
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+23.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1207
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-H6AB
 1.7 with sigma of 0.02
3. Others
 Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C1A)=Sof(H1A)=
 Sof(C0BB)=Sof(C4A)=Sof(C1BB)=Sof(H1BB)=Sof(C7AB)=Sof(C6AB)=Sof(H6AB)=Sof(C9AB)=
 Sof(H9AB)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C30(H30), C24(H24), C31(H31), C15(H15), C32(H32),
 C29(H29), C25(H25), C27(H27), C34(H34), C21(H21), C2(H2), C6(H6), C3(H3),
 C7(H7), C8(H8), C10(H10), C9(H9), C5A(H5A), C2A(H2A), C3A(H3A), C1A(H1A),
 C1BB(H1BB), C9AB(H9AB)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Tb1 Tb 0.521507(9) 0.125126(17) 0.531211(13) 0.05135(10) Uani 1 d . . .
F2 F 0.6913(3) 0.3265(6) 0.4787(4) 0.203(4) Uani 1 d . . .
C13 C 0.5643(3) -0.1797(6) 0.7270(4) 0.085(2) Uani 1 d . . .
H13 H 0.5705 -0.2431 0.7375 0.102 Uiso 1 calc . . R
O1 O 0.53771(18) 0.1014(3) 0.6742(2) 0.0730(11) Uani 1 d . . .
C14 C 0.5773(3) -0.1136(7) 0.7833(4) 0.100(3) Uani 1 d . . .
H14 H 0.5918 -0.1332 0.8323 0.120 Uiso 1 calc . . R
F1 F 0.6433(7) 0.2790(8) 0.3903(4) 0.399(12) Uani 1 d . . .
F5 F 0.5207(3) 0.4555(4) 0.5822(5) 0.183(3) Uani 1 d . . .
O5 O 0.58012(14) 0.2067(3) 0.4790(2) 0.0677(10) Uani 1 d . . .
O6 O 0.43584(14) 0.1350(2) 0.5447(2) 0.0614(9) Uani 1 d . . .
O4 O 0.60806(14) 0.0766(3) 0.5876(2) 0.0695(11) Uani 1 d A . .
O7 O 0.51173(17) 0.2736(3) 0.5746(2) 0.0754(11) Uani 1 d . . .
O3 O 0.52682(15) -0.2078(3) 0.5924(2) 0.0680(10) Uani 1 d . . .
C30 C 0.1826(3) 0.2110(8) 0.6104(5) 0.117(3) Uani 1 d . . .
H30 H 0.1578 0.2504 0.6223 0.141 Uiso 1 calc . . R
C24 C 0.3403(3) 0.0686(5) 0.5520(4) 0.0831(19) Uani 1 d . . .
H24 H 0.3643 0.0285 0.5388 0.100 Uiso 1 calc . . R
F3 F 0.6218(4) 0.3608(8) 0.4434(10) 0.383(12) Uani 1 d . . .
C31 C 0.1702(3) 0.1201(8) 0.5950(6) 0.120(3) Uani 1 d . . .
H31 H 0.1373 0.0977 0.5971 0.144 Uiso 1 calc . . R
C15 C 0.5694(3) -0.0198(6) 0.7686(3) 0.090(2) Uani 1 d . . .
H15 H 0.5788 0.0238 0.8071 0.109 Uiso 1 calc . . R
C16 C 0.5473(2) 0.0092(5) 0.6959(3) 0.0681(15) Uani 1 d . . .
C12 C 0.5417(2) -0.1493(4) 0.6539(3) 0.0641(15) Uani 1 d . . .
C23 C 0.3537(2) 0.1616(4) 0.5681(3) 0.0627(14) Uani 1 d . . .
C32 C 0.2045(3) 0.0626(7) 0.5769(5) 0.114(3) Uani 1 d . . .
H32 H 0.1951 0.0004 0.5658 0.137 Uiso 1 calc . . R
O2 O 0.51050(12) -0.0279(2) 0.56761(17) 0.0506(8) Uani 1 d . . .
C28 C 0.2682(2) 0.1871(5) 0.5903(4) 0.0724(16) Uani 1 d . . .
C29 C 0.2308(3) 0.2474(7) 0.6090(5) 0.108(3) Uani 1 d . . .
H29 H 0.2386 0.3102 0.6200 0.130 Uiso 1 calc . . R
C33 C 0.4066(2) 0.1946(4) 0.5635(3) 0.0611(13) Uani 1 d . . .
C25 C 0.2921(3) 0.0352(6) 0.5553(5) 0.103(3) Uani 1 d . . .
H25 H 0.2839 -0.0276 0.5447 0.124 Uiso 1 calc . . R
C27 C 0.3180(2) 0.2201(5) 0.5874(4) 0.0748(17) Uani 1 d . . .
H27 H 0.3269 0.2825 0.5988 0.090 Uiso 1 calc . . R
C19 C 0.6479(3) 0.2937(7) 0.4544(5) 0.104(3) Uani 1 d . . .
C34 C 0.4231(3) 0.2876(4) 0.5819(4) 0.0799(18) Uani 1 d . . .
H34 H 0.3990 0.3299 0.5920 0.096 Uiso 1 calc . . R
C35 C 0.4727(3) 0.3184(4) 0.5856(4) 0.0751(17) Uani 1 d . . .
C20 C 0.6292(2) 0.2162(4) 0.4952(3) 0.0648(14) Uani 1 d . . .
C11 C 0.5216(3) -0.3055(4) 0.6069(4) 0.091(2) Uani 1 d . . .
H11A H 0.5023 -0.3128 0.6438 0.137 Uiso 1 calc . . GR
H11B H 0.5560 -0.3328 0.6250 0.137 Uiso 1 calc . . GR
H11C H 0.5032 -0.3364 0.5615 0.137 Uiso 1 calc . . GR
C26 C 0.2549(3) 0.0938(5) 0.5743(4) 0.0828(19) Uani 1 d . . .
C17 C 0.53299(19) -0.0557(4) 0.6385(3) 0.0565(13) Uani 1 d . . .
C22 C 0.6544(2) 0.0971(5) 0.5904(3) 0.0693(16) Uani 1 d . . .
C21 C 0.6669(2) 0.1674(5) 0.5459(4) 0.0810(19) Uani 1 d A . .
H21 H 0.7021 0.1816 0.5510 0.097 Uiso 1 calc . . R
F4 F 0.4466(3) 0.4719(5) 0.5904(11) 0.339(9) Uani 1 d . . .
C18 C 0.5641(4) 0.1709(7) 0.7276(4) 0.126(3) Uani 1 d . . .
H18A H 0.6008 0.1554 0.7452 0.189 Uiso 1 calc . . GR
H18B H 0.5486 0.1722 0.7690 0.189 Uiso 1 calc . . GR
H18C H 0.5604 0.2314 0.7041 0.189 Uiso 1 calc . . GR
C36 C 0.4864(6) 0.4178(7) 0.6090(9) 0.139(4) Uani 1 d . . .
F6 F 0.5032(7) 0.4300(7) 0.6744(6) 0.320(10) Uani 1 d . . .
C1 C 0.6947(16) 0.050(3) 0.649(2) 0.073(7) Uani 0.612(14) d A 1 .
C2 C 0.6771(6) -0.0278(17) 0.6896(12) 0.077(5) Uani 0.612(14) d A 1 .
H2 H 0.6416 -0.0442 0.6779 0.093 Uiso 0.612(14) calc A 1 R
C6 C 0.7465(7) 0.0460(12) 0.6530(10) 0.089(5) Uani 0.612(14) d A 1 D
H6 H 0.7583 0.0816 0.6187 0.107 Uiso 0.612(14) calc A 1 R
C5 C 0.7847(8) -0.0072(16) 0.7046(14) 0.090(6) Uani 0.612(14) d A 1 .
C3 C 0.7143(8) -0.0777(15) 0.7465(11) 0.095(6) Uani 0.612(14) d A 1 .
H3 H 0.7027 -0.1164 0.7793 0.114 Uiso 0.612(14) calc A 1 R
C4 C 0.7679(8) -0.0681(12) 0.7527(9) 0.082(4) Uani 0.612(14) d A 1 .
C7 C 0.8073(9) -0.1230(18) 0.8033(12) 0.108(6) Uani 0.612(14) d A 1 .
H7 H 0.7976 -0.1650 0.8357 0.130 Uiso 0.612(14) calc A 1 R
C8 C 0.8571(8) -0.1142(14) 0.8041(11) 0.124(7) Uani 0.612(14) d A 1 .
H8 H 0.8821 -0.1484 0.8390 0.149 Uiso 0.612(14) calc A 1 R
C10 C 0.8384(5) -0.0044(14) 0.7076(9) 0.151(8) Uani 0.612(14) d A 1 .
H10 H 0.8498 0.0350 0.6751 0.181 Uiso 0.612(14) calc A 1 R
C9 C 0.8738(6) -0.0575(16) 0.7564(11) 0.160(9) Uani 0.612(14) d A 1 .
H9 H 0.9094 -0.0552 0.7573 0.192 Uiso 0.612(14) calc A 1 R
C5A C 0.8174(14) -0.168(3) 0.8171(17) 0.133(13) Uani 0.388(14) d A 2 .
H5A H 0.8453 -0.2008 0.8481 0.159 Uiso 0.388(14) calc A 2 R
C2A C 0.7665(10) -0.187(2) 0.8195(15) 0.141(12) Uani 0.388(14) d A 2 .
H2A H 0.7602 -0.2351 0.8495 0.169 Uiso 0.388(14) calc A 2 R
C3A C 0.8267(14) -0.105(3) 0.772(2) 0.129(12) Uani 0.388(14) d A 2 .
H3A H 0.8615 -0.0943 0.7713 0.155 Uiso 0.388(14) calc A 2 R
C1A C 0.7243(8) -0.1339(18) 0.7776(14) 0.107(8) Uani 0.388(14) d A 2 .
H1A H 0.6904 -0.1430 0.7826 0.129 Uiso 0.388(14) calc A 2 R
C0BB C 0.7863(15) -0.052(3) 0.723(2) 0.093(10) Uani 0.388(14) d A 2 .
C4A C 0.7341(12) -0.068(2) 0.7285(14) 0.079(7) Uani 0.388(14) d A 2 .
C1BB C 0.6943(9) -0.013(3) 0.688(3) 0.091(10) Uani 0.388(14) d A 2 .
H1BB H 0.6624 -0.0087 0.7001 0.110 Uiso 0.388(14) calc A 2 R
C7AB C 0.701(3) 0.031(4) 0.634(3) 0.068(11) Uani 0.388(14) d A 2 .
C6AB C 0.7543(11) 0.070(3) 0.634(2) 0.17(2) Uani 0.388(14) d A 2 .
H6AB H 0.753(11) 0.08(2) 0.568(7) 0.207 Uiso 0.388(14) d A 2 DR
C9AB C 0.7965(9) 0.017(3) 0.678(2) 0.17(2) Uani 0.388(14) d A 2 .
H9AB H 0.8309 0.0286 0.6758 0.208 Uiso 0.388(14) calc A 2 R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8317(5) 5_656 ?
Tb1 O1 2.593(4) . ?
Tb1 O5 2.335(3) . ?
Tb1 O6 2.334(4) . ?
Tb1 O4 2.344(4) . ?
Tb1 O7 2.305(4) . ?
Tb1 O3 2.592(4) 5_656 ?
Tb1 O2 2.326(3) . ?
Tb1 O2 2.275(3) 5_656 ?
F2 C19 1.207(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(11) . ?
C13 C12 1.398(8) . ?
O1 C16 1.380(7) . ?
O1 C18 1.443(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(11) . ?
F1 F3 1.717(17) . ?
F1 C19 1.182(10) . ?
F5 C36 1.260(11) . ?
O5 C20 1.252(6) . ?
O6 C33 1.257(6) . ?
O4 C22 1.241(6) . ?
O7 C35 1.270(7) . ?
O3 Tb1 2.592(4) 5_656 ?
O3 C12 1.384(7) . ?
O3 C11 1.433(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.350(12) . ?
C30 C29 1.373(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(9) . ?
C24 C25 1.371(9) . ?
F3 C19 1.164(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.327(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(8) . ?
C16 C17 1.386(8) . ?
C12 C17 1.373(8) . ?
C23 C33 1.492(8) . ?
C23 C27 1.372(8) . ?
C32 H32 0.9300 . ?
C32 C26 1.411(10) . ?
O2 Tb1 2.275(3) 5_656 ?
O2 C17 1.351(6) . ?
C28 C29 1.417(9) . ?
C28 C27 1.407(9) . ?
C28 C26 1.388(10) . ?
C29 H29 0.9300 . ?
C33 C34 1.410(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(9) . ?
C27 H27 0.9300 . ?
C19 C20 1.494(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(9) . ?
C35 C36 1.500(11) . ?
C20 C21 1.363(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C22 C21 1.391(9) . ?
C22 C1 1.46(4) . ?
C22 C7AB 1.59(5) . ?
C21 H21 0.9300 . ?
F4 C36 1.272(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C36 F6 1.188(16) . ?
C1 C2 1.49(5) . ?
C1 C6 1.35(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.41(2) . ?
C5 C4 1.40(3) . ?
C5 C10 1.40(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C4 C7 1.43(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.31(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.35(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.35(2) . ?
C9 H9 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C2A 1.38(4) . ?
C5A C3A 1.29(4) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.40(3) . ?
C3A H3A 0.9300 . ?
C3A C0BB 1.41(5) . ?
C1A H1A 0.9300 . ?
C1A C4A 1.38(3) . ?
C0BB C4A 1.42(4) . ?
C0BB C9AB 1.37(4) . ?
C4A C1BB 1.37(5) . ?
C1BB H1BB 0.9300 . ?
C1BB C7AB 1.23(8) . ?
C7AB C6AB 1.51(7) . ?
C6AB H6AB 1.21(8) . ?
C6AB C9AB 1.41(4) . ?
C9AB H9AB 0.9300 . ?

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 Tb1 98.22(10) . 5_656 ?
O5 Tb1 Tb1 120.91(11) . 5_656 ?
O5 Tb1 O1 122.71(13) . . ?
O5 Tb1 O4 70.30(13) . . ?
O5 Tb1 O3 68.27(12) . 5_656 ?
O6 Tb1 Tb1 82.66(9) . 5_656 ?
O6 Tb1 O1 78.56(14) . . ?
O6 Tb1 O5 140.80(13) . . ?
O6 Tb1 O4 145.14(13) . . ?
O6 Tb1 O3 78.78(13) . 5_656 ?
O4 Tb1 Tb1 91.93(11) . 5_656 ?
O4 Tb1 O1 68.14(14) . . ?
O4 Tb1 O3 136.07(12) . 5_656 ?
O7 Tb1 Tb1 155.66(10) . 5_656 ?
O7 Tb1 O1 76.50(15) . . ?
O7 Tb1 O5 80.38(15) . . ?
O7 Tb1 O6 73.02(13) . . ?
O7 Tb1 O4 107.49(15) . . ?
O7 Tb1 O3 79.40(15) . 5_656 ?
O7 Tb1 O2 136.72(14) . . ?
O3 Tb1 Tb1 96.93(9) 5_656 5_656 ?
O3 Tb1 O1 150.77(14) 5_656 . ?
O2 Tb1 Tb1 34.04(8) 5_656 5_656 ?
O2 Tb1 Tb1 33.20(8) . 5_656 ?
O2 Tb1 O1 65.20(12) . . ?
O2 Tb1 O1 132.03(12) 5_656 . ?
O2 Tb1 O5 137.26(13) . . ?
O2 Tb1 O5 96.57(13) 5_656 . ?
O2 Tb1 O6 87.73(12) 5_656 . ?
O2 Tb1 O6 80.10(12) . . ?
O2 Tb1 O4 76.93(12) . . ?
O2 Tb1 O4 106.74(14) 5_656 . ?
O2 Tb1 O7 142.20(14) 5_656 . ?
O2 Tb1 O3 127.91(12) . 5_656 ?
O2 Tb1 O3 64.87(13) 5_656 5_656 ?
O2 Tb1 O2 67.24(12) 5_656 . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.6(7) . . ?
C12 C13 H13 120.7 . . ?
C16 O1 Tb1 113.0(3) . . ?
C16 O1 C18 115.9(5) . . ?
C18 O1 Tb1 122.1(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C19 F1 F3 42.6(6) . . ?
C20 O5 Tb1 134.8(4) . . ?
C33 O6 Tb1 138.5(4) . . ?
C22 O4 Tb1 141.0(4) . . ?
C35 O7 Tb1 133.4(4) . . ?
C12 O3 Tb1 114.8(3) . 5_656 ?
C12 O3 C11 116.9(5) . . ?
C11 O3 Tb1 124.1(4) . 5_656 ?
C31 C30 H30 118.9 . . ?
C31 C30 C29 122.2(8) . . ?
C29 C30 H30 118.9 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(6) . . ?
C19 F3 F1 43.4(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(9) . . ?
C32 C31 H31 119.9 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
O1 C16 C15 124.6(6) . . ?
O1 C16 C17 115.0(5) . . ?
C15 C16 C17 120.4(7) . . ?
O3 C12 C13 124.6(6) . . ?
C17 C12 C13 120.5(7) . . ?
C17 C12 O3 114.9(5) . . ?
C24 C23 C33 118.5(5) . . ?
C27 C23 C24 119.2(6) . . ?
C27 C23 C33 122.3(6) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C26 121.4(9) . . ?
C26 C32 H32 119.3 . . ?
Tb1 O2 Tb1 112.76(12) 5_656 . ?
C17 O2 Tb1 125.3(3) . 5_656 ?
C17 O2 Tb1 120.2(3) . . ?
C27 C28 C29 121.3(7) . . ?
C26 C28 C29 118.9(7) . . ?
C26 C28 C27 119.8(6) . . ?
C30 C29 C28 118.5(9) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
O6 C33 C23 116.7(5) . . ?
O6 C33 C34 122.2(5) . . ?
C34 C33 C23 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C23 C27 C28 120.9(6) . . ?
C23 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
F2 C19 C20 120.3(7) . . ?
F1 C19 F2 106.2(11) . . ?
F1 C19 C20 114.7(9) . . ?
F3 C19 F2 101.6(10) . . ?
F3 C19 F1 94.1(11) . . ?
F3 C19 C20 116.1(9) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.1(6) . . ?
C35 C34 H34 118.4 . . ?
O7 C35 C34 129.3(6) . . ?
O7 C35 C36 112.4(7) . . ?
C34 C35 C36 118.3(7) . . ?
O5 C20 C19 114.4(6) . . ?
O5 C20 C21 128.7(5) . . ?
C21 C20 C19 116.8(5) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C26 C32 118.7(7) . . ?
C28 C26 C25 118.3(6) . . ?
C25 C26 C32 123.0(8) . . ?
C12 C17 C16 119.7(5) . . ?
O2 C17 C16 120.7(5) . . ?
O2 C17 C12 119.6(5) . . ?
O4 C22 C21 121.7(5) . . ?
O4 C22 C1 115.8(19) . . ?
O4 C22 C7AB 120(3) . . ?
C21 C22 C1 122.2(19) . . ?
C21 C22 C7AB 117(2) . . ?
C1 C22 C7AB 16(2) . . ?
C20 C21 C22 122.4(5) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F5 C36 C35 115.5(8) . . ?
F5 C36 F4 104.9(12) . . ?
F4 C36 C35 112.2(12) . . ?
F6 C36 F5 103.1(14) . . ?
F6 C36 C35 115.5(12) . . ?
F6 C36 F4 104.3(12) . . ?
C22 C1 C2 117(3) . . ?
C6 C1 C22 126(3) . . ?
C6 C1 C2 113(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C6 H6 116.9 . . ?
C1 C6 C5 126(2) . . ?
C5 C6 H6 116.9 . . ?
C4 C5 C6 118.6(16) . . ?
C10 C5 C6 122.8(19) . . ?
C10 C5 C4 118.6(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(16) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C7 118(2) . . ?
C3 C4 C5 119.5(15) . . ?
C3 C4 C7 122.9(19) . . ?
C4 C7 H7 120.0 . . ?
C8 C7 C4 120(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123(2) . . ?
C9 C8 H8 118.5 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.5(16) . . ?
C9 C10 H10 119.3 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(15) . . ?
C10 C9 H9 120.4 . . ?
C2A C5A H5A 119.8 . . ?
C3A C5A H5A 119.8 . . ?
C3A C5A C2A 120(3) . . ?
C5A C2A H2A 119.5 . . ?
C5A C2A C1A 121(2) . . ?
C1A C2A H2A 119.5 . . ?
C5A C3A H3A 118.5 . . ?
C5A C3A C0BB 123(4) . . ?
C0BB C3A H3A 118.5 . . ?
C2A C1A H1A 120.8 . . ?
C4A C1A C2A 118(2) . . ?
C4A C1A H1A 120.8 . . ?
C3A C0BB C4A 117(4) . . ?
C9AB C0BB C3A 123(3) . . ?
C9AB C0BB C4A 120(3) . . ?
C1A C4A C0BB 120(3) . . ?
C1BB C4A C1A 121(3) . . ?
C1BB C4A C0BB 119(3) . . ?
C4A C1BB H1BB 120.4 . . ?
C7AB C1BB C4A 119(4) . . ?
C7AB C1BB H1BB 120.4 . . ?
C1BB C7AB C22 117(4) . . ?
C1BB C7AB C6AB 122(5) . . ?
C6AB C7AB C22 112(4) . . ?
C7AB C6AB H6AB 106(10) . . ?
C9AB C6AB C7AB 113(3) . . ?
C9AB C6AB H6AB 116(10) . . ?
C0BB C9AB C6AB 120(3) . . ?
C0BB C9AB H9AB 120.1 . . ?
C6AB C9AB H9AB 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 Tb1 O1 C16 22.8(4) 5_656 . . . ?
Tb1 Tb1 O1 C18 168.6(6) 5_656 . . . ?
Tb1 Tb1 O5 C20 -91.4(6) 5_656 . . . ?
Tb1 Tb1 O6 C33 -178.9(6) 5_656 . . . ?
Tb1 Tb1 O4 C22 131.2(7) 5_656 . . . ?
Tb1 Tb1 O7 C35 -8.8(8) 5_656 . . . ?
Tb1 Tb1 O2 C17 165.6(4) 5_656 . . . ?
Tb1 O1 C16 C15 163.6(5) . . . . ?
Tb1 O1 C16 C17 -16.5(6) . . . . ?
Tb1 O5 C20 C19 -166.6(6) . . . . ?
Tb1 O5 C20 C21 11.5(11) . . . . ?
Tb1 O6 C33 C23 -175.6(4) . . . . ?
Tb1 O6 C33 C34 2.5(9) . . . . ?
Tb1 O4 C22 C21 -5.1(12) . . . . ?
Tb1 O4 C22 C1 168.5(13) . . . . ?
Tb1 O4 C22 C7AB -174(2) . . . . ?
Tb1 O7 C35 C34 7.8(11) . . . . ?
Tb1 O7 C35 C36 -175.3(7) . . . . ?
Tb1 O3 C12 C13 174.6(5) 5_656 . . . ?
Tb1 O3 C12 C17 -5.8(6) 5_656 . . . ?
Tb1 O2 C17 C16 -174.7(4) 5_656 . . . ?
Tb1 O2 C17 C16 21.6(6) . . . . ?
Tb1 O2 C17 C12 5.3(6) 5_656 . . . ?
Tb1 O2 C17 C12 -158.4(4) . . . . ?
F2 C19 C20 O5 159.6(10) . . . . ?
F2 C19 C20 C21 -18.7(15) . . . . ?
C13 C14 C15 C16 0.8(12) . . . . ?
C13 C12 C17 C16 0.7(8) . . . . ?
C13 C12 C17 O2 -179.2(5) . . . . ?
O1 Tb1 O5 C20 34.2(6) . . . . ?
O1 Tb1 O6 C33 81.1(6) . . . . ?
O1 Tb1 O4 C22 -130.8(7) . . . . ?
O1 Tb1 O7 C35 -88.7(6) . . . . ?
O1 Tb1 O2 Tb1 173.58(19) . . . 5_656 ?
O1 Tb1 O2 C17 -20.8(3) . . . . ?
O1 C16 C17 C12 178.9(5) . . . . ?
O1 C16 C17 O2 -1.2(7) . . . . ?
C14 C13 C12 O3 180.0(6) . . . . ?
C14 C13 C12 C17 0.5(9) . . . . ?
C14 C15 C16 O1 -179.7(6) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
F1 F3 C19 F2 107.5(11) . . . . ?
F1 F3 C19 C20 -120.1(11) . . . . ?
F1 C19 C20 O5 -71.7(16) . . . . ?
F1 C19 C20 C21 110.0(14) . . . . ?
O5 Tb1 O1 C16 -112.4(4) . . . . ?
O5 Tb1 O1 C18 33.4(6) . . . . ?
O5 Tb1 O6 C33 -47.5(6) . . . . ?
O5 Tb1 O4 C22 8.9(7) . . . . ?
O5 Tb1 O7 C35 144.1(6) . . . . ?
O5 Tb1 O2 Tb1 -74.3(2) . . . 5_656 ?
O5 Tb1 O2 C17 91.3(4) . . . . ?
O5 C20 C21 C22 -1.6(12) . . . . ?
O6 Tb1 O1 C16 103.5(4) . . . . ?
O6 Tb1 O1 C18 -110.7(6) . . . . ?
O6 Tb1 O5 C20 148.7(5) . . . . ?
O6 Tb1 O4 C22 -148.9(6) . . . . ?
O6 Tb1 O7 C35 -6.8(6) . . . . ?
O6 Tb1 O2 Tb1 91.70(16) . . . 5_656 ?
O6 Tb1 O2 C17 -102.7(3) . . . . ?
O6 C33 C34 C35 -4.5(10) . . . . ?
O4 Tb1 O1 C16 -66.0(4) . . . . ?
O4 Tb1 O1 C18 79.8(6) . . . . ?
O4 Tb1 O5 C20 -11.3(6) . . . . ?
O4 Tb1 O6 C33 98.3(6) . . . . ?
O4 Tb1 O7 C35 -150.2(6) . . . . ?
O4 Tb1 O2 Tb1 -114.71(17) . . . 5_656 ?
O4 Tb1 O2 C17 50.9(3) . . . . ?
O4 C22 C21 C20 -1.8(12) . . . . ?
O4 C22 C1 C2 10(3) . . . . ?
O4 C22 C1 C6 165(2) . . . . ?
O4 C22 C7AB C1BB -30(6) . . . . ?
O4 C22 C7AB C6AB -178(3) . . . . ?
O7 Tb1 O1 C16 178.6(4) . . . . ?
O7 Tb1 O1 C18 -35.6(6) . . . . ?
O7 Tb1 O5 C20 101.3(6) . . . . ?
O7 Tb1 O6 C33 1.9(5) . . . . ?
O7 Tb1 O4 C22 -63.7(7) . . . . ?
O7 Tb1 O2 Tb1 143.55(17) . . . 5_656 ?
O7 Tb1 O2 C17 -50.8(4) . . . . ?
O7 C35 C36 F5 32.2(16) . . . . ?
O7 C35 C36 F4 152.4(13) . . . . ?
O7 C35 C36 F6 -88.2(14) . . . . ?
O3 Tb1 O1 C16 143.3(4) 5_656 . . . ?
O3 Tb1 O1 C18 -70.9(7) 5_656 . . . ?
O3 Tb1 O5 C20 -176.4(6) 5_656 . . . ?
O3 Tb1 O6 C33 -80.3(5) 5_656 . . . ?
O3 Tb1 O4 C22 29.1(8) 5_656 . . . ?
O3 Tb1 O7 C35 74.6(6) 5_656 . . . ?
O3 Tb1 O2 Tb1 24.4(2) 5_656 . . 5_656 ?
O3 Tb1 O2 C17 -170.0(3) 5_656 . . . ?
O3 C12 C17 C16 -178.8(5) . . . . ?
O3 C12 C17 O2 1.2(7) . . . . ?
C30 C31 C32 C26 0.9(16) . . . . ?
C24 C23 C33 O6 0.3(8) . . . . ?
C24 C23 C33 C34 -177.7(6) . . . . ?
C24 C23 C27 C28 -0.6(10) . . . . ?
C24 C25 C26 C32 178.8(8) . . . . ?
C24 C25 C26 C28 -0.4(12) . . . . ?
F3 F1 C19 F2 -103.4(10) . . . . ?
F3 F1 C19 C20 121.3(11) . . . . ?
F3 C19 C20 O5 36.5(16) . . . . ?
F3 C19 C20 C21 -141.8(13) . . . . ?
C31 C30 C29 C28 0.4(15) . . . . ?
C31 C32 C26 C28 -0.6(14) . . . . ?
C31 C32 C26 C25 -179.9(9) . . . . ?
C15 C16 C17 C12 -1.2(9) . . . . ?
C15 C16 C17 O2 178.8(5) . . . . ?
C12 C13 C14 C15 -1.3(11) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
C23 C33 C34 C35 173.4(6) . . . . ?
O2 Tb1 O1 C16 27.2(4) 5_656 . . . ?
O2 Tb1 O1 C16 19.3(3) . . . . ?
O2 Tb1 O1 C18 173.0(6) 5_656 . . . ?
O2 Tb1 O1 C18 165.0(6) . . . . ?
O2 Tb1 O5 C20 -116.8(6) 5_656 . . . ?
O2 Tb1 O5 C20 -53.5(6) . . . . ?
O2 Tb1 O6 C33 -145.1(5) 5_656 . . . ?
O2 Tb1 O6 C33 147.6(6) . . . . ?
O2 Tb1 O4 C22 100.0(7) 5_656 . . . ?
O2 Tb1 O4 C22 161.0(7) . . . . ?
O2 Tb1 O7 C35 -60.9(6) . . . . ?
O2 Tb1 O7 C35 55.8(7) 5_656 . . . ?
O2 Tb1 O2 Tb1 0.002(1) 5_656 . . 5_656 ?
O2 Tb1 O2 C17 165.6(4) 5_656 . . . ?
C29 C30 C31 C32 -0.8(17) . . . . ?
C29 C28 C27 C23 -179.0(7) . . . . ?
C29 C28 C26 C32 0.2(11) . . . . ?
C29 C28 C26 C25 179.5(7) . . . . ?
C33 C23 C27 C28 179.2(5) . . . . ?
C33 C34 C35 O7 -0.5(12) . . . . ?
C33 C34 C35 C36 -177.3(9) . . . . ?
C25 C24 C23 C33 -179.8(7) . . . . ?
C25 C24 C23 C27 -0.1(11) . . . . ?
C27 C23 C33 O6 -179.4(5) . . . . ?
C27 C23 C33 C34 2.6(9) . . . . ?
C27 C28 C29 C30 179.6(7) . . . . ?
C27 C28 C26 C32 -179.5(7) . . . . ?
C27 C28 C26 C25 -0.2(11) . . . . ?
C19 C20 C21 C22 176.4(8) . . . . ?
C34 C35 C36 F5 -150.4(11) . . . . ?
C34 C35 C36 F4 -30.2(18) . . . . ?
C34 C35 C36 F6 89.2(16) . . . . ?
C11 O3 C12 C13 16.7(8) . . . . ?
C11 O3 C12 C17 -163.7(5) . . . . ?
C26 C28 C29 C30 -0.1(12) . . . . ?
C26 C28 C27 C23 0.7(10) . . . . ?
C22 C1 C2 C3 179(2) . . . . ?
C22 C1 C6 C5 -173(2) . . . . ?
C22 C7AB C6AB C9AB 175(4) . . . . ?
C21 C22 C1 C2 -176.4(16) . . . . ?
C21 C22 C1 C6 -21(3) . . . . ?
C21 C22 C7AB C1BB 161(4) . . . . ?
C21 C22 C7AB C6AB 13(4) . . . . ?
C18 O1 C16 C15 15.6(9) . . . . ?
C18 O1 C16 C17 -164.5(6) . . . . ?
C1 C22 C21 C20 -175.0(14) . . . . ?
C1 C22 C7AB C1BB 49(12) . . . . ?
C1 C22 C7AB C6AB -99(16) . . . . ?
C1 C2 C3 C4 -14(4) . . . . ?
C1 C6 C5 C4 6(4) . . . . ?
C1 C6 C5 C10 -177(3) . . . . ?
C2 C1 C6 C5 -17(4) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C2 C3 C4 C7 -173(2) . . . . ?
C6 C1 C2 C3 21(4) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C6 C5 C4 C7 179(2) . . . . ?
C6 C5 C10 C9 -179(2) . . . . ?
C5 C4 C7 C8 1(3) . . . . ?
C5 C10 C9 C8 -1(4) . . . . ?
C3 C4 C7 C8 177(2) . . . . ?
C4 C5 C10 C9 -1(4) . . . . ?
C4 C7 C8 C9 -3(3) . . . . ?
C7 C8 C9 C10 3(4) . . . . ?
C10 C5 C4 C3 -175(2) . . . . ?
C10 C5 C4 C7 1(3) . . . . ?
C5A C2A C1A C4A 6(5) . . . . ?
C5A C3A C0BB C4A 3(6) . . . . ?
C5A C3A C0BB C9AB 177(5) . . . . ?
C2A C5A C3A C0BB 0(7) . . . . ?
C2A C1A C4A C0BB -2(4) . . . . ?
C2A C1A C4A C1BB -178(3) . . . . ?
C3A C5A C2A C1A -5(6) . . . . ?
C3A C0BB C4A C1A -2(5) . . . . ?
C3A C0BB C4A C1BB 174(4) . . . . ?
C3A C0BB C9AB C6AB -177(4) . . . . ?
C1A C4A C1BB C7AB -165(4) . . . . ?
C0BB C4A C1BB C7AB 19(6) . . . . ?
C4A C0BB C9AB C6AB -2(7) . . . . ?
C4A C1BB C7AB C22 -178(3) . . . . ?
C4A C1BB C7AB C6AB -33(7) . . . . ?
C1BB C7AB C6AB C9AB 29(7) . . . . ?
C7AB C22 C21 C20 167(2) . . . . ?
C7AB C22 C1 C2 -100(16) . . . . ?
C7AB C22 C1 C6 56(13) . . . . ?
C7AB C6AB C9AB C0BB -10(7) . . . . ?
C9AB C0BB C4A C1A -176(4) . . . . ?
C9AB C0BB C4A C1BB 0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_11161
_database_code_depnum_ccdc_archive 'CCDC 1462823'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_audit_creation_date             2016-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H50 Er2 F12 O14'
_chemical_formula_sum            'C72 H50 Er2 F12 O14'
_chemical_formula_weight         1701.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.1533(5)
_cell_length_b                   14.2224(3)
_cell_length_c                   18.6514(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.158(2)
_cell_angle_gamma                90.00
_cell_volume                     6696.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6875
_cell_measurement_theta_min      3.0980
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17264
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   59.00  108.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4268  178.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   49.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   16.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   54.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768    0.0000 -120.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0115500000
_diffrn_orient_matrix_UB_12      0.0213799000
_diffrn_orient_matrix_UB_13      0.0348399000
_diffrn_orient_matrix_UB_21      0.0054129000
_diffrn_orient_matrix_UB_22      -0.0450537000
_diffrn_orient_matrix_UB_23      0.0165581000
_diffrn_orient_matrix_UB_31      0.0250385000
_diffrn_orient_matrix_UB_32      -0.0001112000
_diffrn_orient_matrix_UB_33      -0.0080566000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5857
_reflns_number_total             8364
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0430P)²+15.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1054
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F0AB)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F4)=Sof(F6)=Sof(F5)=FVAR(1)
 Sof(C3AB)=Sof(H3AB)=Sof(C1AB)=Sof(C2AB)=Sof(H2AB)=Sof(C5A)=Sof(H5A)=Sof(C4AB)=
 Sof(C4A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=Sof(C3A)=
 Sof(H3A)=1-FVAR(2)
 Sof(C9)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C5)=Sof(C7)=Sof(H7)=Sof(C6)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C22(H22), C26(H26), C12(H12), C33(H33), C21(H21), C24(H24),
 C32(H32), C17(H17), C18(H18), C15(H15), C16(H16), C8(H8), C10(H10), C7(H7),
 C1(H1), C2(H2), C4(H4), C3(H3), C3AB(H3AB), C2AB(H2AB), C5A(H5A), C1A(H1A),
 C2A(H2A), C6A(H6A), C3A(H3A)
3.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C29(H29a,H29b,H29c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Er1 Er 0.478529(7) 0.376756(15) 0.468974(12) 0.05271(8) Uani 1 d . . .
O1 O 0.51044(11) 0.4716(2) 0.56627(16) 0.0516(7) Uani 1 d . . .
O3 O 0.56318(13) 0.3678(2) 0.4550(2) 0.0625(8) Uani 1 d . . .
O5 O 0.42181(12) 0.2968(3) 0.5230(2) 0.0689(9) Uani 1 d . . .
O7 O 0.53745(16) 0.6003(3) 0.6721(2) 0.0770(11) Uani 1 d . . .
O6 O 0.39302(12) 0.4251(3) 0.4141(2) 0.0724(10) Uani 1 d B . .
O2 O 0.52788(13) 0.2910(2) 0.5899(2) 0.0669(9) Uani 1 d . . .
O4 O 0.48662(15) 0.2298(3) 0.4260(2) 0.0754(10) Uani 1 d . . .
C35 C 0.54187(19) 0.3491(4) 0.6512(3) 0.0629(13) Uani 1 d . . .
C25 C 0.5920(2) 0.3083(4) 0.4357(3) 0.0626(12) Uani 1 d . . .
C31 C 0.5469(2) 0.5072(5) 0.6934(3) 0.0710(14) Uani 1 d . . .
C30 C 0.53264(17) 0.4423(4) 0.6363(3) 0.0563(12) Uani 1 d . . .
C23 C 0.64524(19) 0.3404(4) 0.4310(3) 0.0642(13) Uani 1 d . . .
C13 C 0.37261(19) 0.2850(4) 0.5067(3) 0.0658(13) Uani 1 d A . .
C34 C 0.5642(2) 0.3184(5) 0.7241(3) 0.0851(19) Uani 1 d . . .
H34 H 0.5707 0.2549 0.7344 0.102 Uiso 1 calc . . R
C11 C 0.3463(2) 0.4045(4) 0.4125(3) 0.0739(16) Uani 1 d . . .
F2 F 0.4786(3) 0.0462(3) 0.4197(4) 0.196(3) Uani 1 d . . .
C22 C 0.6581(2) 0.4346(4) 0.4443(4) 0.0870(19) Uani 1 d . . .
H22 H 0.6336 0.4754 0.4556 0.104 Uiso 1 calc . . R
C26 C 0.5747(3) 0.2152(4) 0.4164(4) 0.0832(17) Uani 1 d . . .
H26 H 0.5986 0.1727 0.4056 0.100 Uiso 1 calc . . R
C12 C 0.33453(19) 0.3334(5) 0.4574(3) 0.0813(18) Uani 1 d A . .
H12 H 0.2992 0.3188 0.4533 0.098 Uiso 1 calc . . R
C27 C 0.5254(3) 0.1851(4) 0.4129(4) 0.0813(17) Uani 1 d . . .
C33 C 0.5763(3) 0.3839(6) 0.7798(4) 0.103(3) Uani 1 d . . .
H33 H 0.5901 0.3638 0.8284 0.124 Uiso 1 calc . . R
C36 C 0.5224(2) 0.1934(4) 0.6036(4) 0.091(2) Uani 1 d . . .
H36A H 0.4992 0.1856 0.6355 0.136 Uiso 1 calc . . GR
H36B H 0.5565 0.1673 0.6272 0.136 Uiso 1 calc . . GR
H36C H 0.5077 0.1615 0.5574 0.136 Uiso 1 calc . . GR
C19 C 0.7318(2) 0.3146(5) 0.4104(3) 0.0807(17) Uani 1 d . . .
C21 C 0.7063(3) 0.4680(5) 0.4411(5) 0.112(3) Uani 1 d . . .
H21 H 0.7141 0.5314 0.4503 0.134 Uiso 1 calc . . R
F1 F 0.5496(3) 0.0309(5) 0.3985(9) 0.332(8) Uani 1 d . . .
C24 C 0.6818(2) 0.2815(5) 0.4134(3) 0.0793(16) Uani 1 d . . .
H24 H 0.6732 0.2186 0.4033 0.095 Uiso 1 calc . . R
C32 C 0.5686(3) 0.4778(6) 0.7660(3) 0.096(2) Uani 1 d . . .
H32 H 0.5777 0.5213 0.8045 0.115 Uiso 1 calc . . R
C17 C 0.8185(3) 0.2884(8) 0.3926(5) 0.124(3) Uani 1 d . . .
H17 H 0.8438 0.2484 0.3824 0.148 Uiso 1 calc . . R
C18 C 0.7701(3) 0.2531(6) 0.3941(5) 0.115(3) Uani 1 d . . .
H18 H 0.7624 0.1898 0.3845 0.138 Uiso 1 calc . . R
C20 C 0.7442(2) 0.4088(5) 0.4241(4) 0.0878(18) Uani 1 d . . .
F3 F 0.4893(6) 0.0762(7) 0.3238(5) 0.305(8) Uani 1 d . . .
C15 C 0.8303(3) 0.3815(7) 0.4061(6) 0.128(3) Uani 1 d . . .
H15 H 0.8634 0.4041 0.4046 0.154 Uiso 1 calc . . R
C28 C 0.5103(5) 0.0850(6) 0.3900(8) 0.141(4) Uani 1 d . . .
C16 C 0.7946(3) 0.4402(7) 0.4212(5) 0.128(3) Uani 1 d . . .
H16 H 0.8033 0.5033 0.4301 0.153 Uiso 1 calc . . R
C29 C 0.5638(4) 0.6691(6) 0.7249(4) 0.122(3) Uani 1 d . . .
H29A H 0.6008 0.6538 0.7418 0.183 Uiso 1 calc . . GR
H29B H 0.5485 0.6697 0.7664 0.183 Uiso 1 calc . . GR
H29C H 0.5599 0.7300 0.7019 0.183 Uiso 1 calc . . GR
F4 F 0.3783(15) 0.204(2) 0.6176(7) 0.176(17) Uani 0.53(2) d A 1 .
F6 F 0.3056(4) 0.1855(16) 0.5281(17) 0.152(13) Uani 0.53(2) d A 1 .
F5 F 0.3765(8) 0.1218(8) 0.5265(11) 0.131(5) Uani 0.53(2) d A 1 .
C14 C 0.3545(3) 0.2072(6) 0.5519(5) 0.099(2) Uani 1 d . . .
F0AB F 0.3890(7) 0.171(2) 0.601(2) 0.164(17) Uani 0.47(2) d A 2 .
F1A F 0.3246(11) 0.2487(12) 0.5962(15) 0.140(7) Uani 0.47(2) d A 2 .
F3A F 0.3257(17) 0.150(2) 0.5175(11) 0.171(14) Uani 0.47(2) d A 2 .
C9 C 0.3078(13) 0.448(3) 0.353(2) 0.081(8) Uani 0.513(12) d B 1 .
C8 C 0.3220(10) 0.526(2) 0.3037(14) 0.086(6) Uani 0.513(12) d B 1 .
H8 H 0.3577 0.5376 0.3085 0.103 Uiso 0.513(12) calc B 1 R
C10 C 0.2478(10) 0.433(3) 0.3472(17) 0.139(12) Uani 0.513(12) d B 1 .
H10 H 0.2336 0.3849 0.3699 0.167 Uiso 0.513(12) calc B 1 R
C5 C 0.2166(7) 0.5097(16) 0.2977(14) 0.093(6) Uani 0.513(12) d B 1 .
C7 C 0.2865(9) 0.578(2) 0.2541(12) 0.103(7) Uani 0.513(12) d B 1 .
H7 H 0.2980 0.6209 0.2240 0.124 Uiso 0.513(12) calc B 1 R
C6 C 0.2329(9) 0.5682(14) 0.2480(10) 0.086(5) Uani 0.513(12) d B 1 .
C1 C 0.1931(10) 0.625(2) 0.1989(15) 0.110(7) Uani 0.513(12) d B 1 .
H1 H 0.2029 0.6693 0.1683 0.133 Uiso 0.513(12) calc B 1 R
C2 C 0.1437(7) 0.6137(16) 0.1973(11) 0.125(7) Uani 0.513(12) d B 1 .
H2 H 0.1187 0.6474 0.1621 0.150 Uiso 0.513(12) calc B 1 R
C4 C 0.1610(5) 0.5042(15) 0.2934(11) 0.156(9) Uani 0.513(12) d B 1 .
H4 H 0.1493 0.4643 0.3253 0.187 Uiso 0.513(12) calc B 1 R
C3 C 0.1258(6) 0.5559(17) 0.2438(12) 0.169(10) Uani 0.513(12) d B 1 .
H3 H 0.0898 0.5524 0.2412 0.203 Uiso 0.513(12) calc B 1 R
C3AB C 0.3097(9) 0.518(2) 0.3231(13) 0.070(5) Uani 0.487(12) d B 2 .
H3AB H 0.3445 0.5240 0.3199 0.084 Uiso 0.487(12) calc B 2 R
C1AB C 0.2996(10) 0.469(2) 0.3678(15) 0.060(5) Uani 0.487(12) d B 2 .
C2AB C 0.2542(10) 0.4596(16) 0.370(2) 0.121(11) Uani 0.487(12) d B 2 .
H2AB H 0.2508 0.4272 0.4117 0.145 Uiso 0.487(12) calc B 2 R
C5A C 0.2048(7) 0.4875(19) 0.3224(18) 0.166(14) Uani 0.487(12) d B 2 .
H5A H 0.1717 0.4631 0.3217 0.200 Uiso 0.487(12) calc B 2 R
C4AB C 0.2154(10) 0.556(2) 0.2781(15) 0.099(7) Uani 0.487(12) d B 2 .
C4A C 0.2668(10) 0.5694(17) 0.2724(12) 0.085(5) Uani 0.487(12) d B 2 .
C1A C 0.1738(10) 0.6075(19) 0.2316(15) 0.142(9) Uani 0.487(12) d B 2 .
H1A H 0.1391 0.5970 0.2336 0.170 Uiso 0.487(12) calc B 2 R
C2A C 0.1838(12) 0.671(3) 0.1845(15) 0.144(11) Uani 0.487(12) d B 2 .
H2A H 0.1559 0.7034 0.1532 0.173 Uiso 0.487(12) calc B 2 R
C6A C 0.2350(7) 0.6894(15) 0.1813(10) 0.137(8) Uani 0.487(12) d B 2 .
H6A H 0.2420 0.7374 0.1513 0.165 Uiso 0.487(12) calc B 2 R
C3A C 0.2757(7) 0.6353(14) 0.2235(10) 0.122(7) Uani 0.487(12) d B 2 .
H3A H 0.3099 0.6438 0.2186 0.147 Uiso 0.487(12) calc B 2 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
Er1 Er1 3.7697(4) 5_666 ?
Er1 O1 2.240(3) . ?
Er1 O1 2.295(3) 5_666 ?
Er1 O3 2.300(3) . ?
Er1 O5 2.300(3) . ?
Er1 O7 2.574(4) 5_666 ?
Er1 O6 2.307(3) . ?
Er1 O2 2.592(3) . ?
Er1 O4 2.267(4) . ?
O1 Er1 2.295(3) 5_666 ?
O1 C30 1.348(5) . ?
O3 C25 1.248(6) . ?
O5 C13 1.254(5) . ?
O7 Er1 2.574(4) 5_666 ?
O7 C31 1.385(7) . ?
O7 C29 1.432(7) . ?
O6 C11 1.250(6) . ?
O2 C35 1.380(7) . ?
O2 C36 1.427(6) . ?
O4 C27 1.274(7) . ?
C35 C30 1.364(7) . ?
C35 C34 1.400(7) . ?
C25 C23 1.489(7) . ?
C25 C26 1.414(7) . ?
C31 C30 1.384(7) . ?
C31 C32 1.390(7) . ?
C23 C22 1.387(8) . ?
C23 C24 1.373(7) . ?
C13 C12 1.354(7) . ?
C13 C14 1.538(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.370(10) . ?
C11 C12 1.397(8) . ?
C11 C9 1.43(3) . ?
C11 C1AB 1.58(2) . ?
F2 C28 1.241(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.363(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.344(8) . ?
C12 H12 0.9300 . ?
C27 C28 1.509(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.364(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C19 C24 1.406(8) . ?
C19 C18 1.421(8) . ?
C19 C20 1.386(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.398(9) . ?
F1 C28 1.262(12) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(10) . ?
C17 C15 1.367(11) . ?
C18 H18 0.9300 . ?
C20 C16 1.407(9) . ?
F3 C28 1.220(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.337(11) . ?
C16 H16 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
F4 C14 1.222(18) . ?
F6 C14 1.279(15) . ?
F5 C14 1.473(18) . ?
C14 F0AB 1.22(2) . ?
C14 F1A 1.407(16) . ?
C14 F3A 1.181(16) . ?
C9 C8 1.54(5) . ?
C9 C10 1.56(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.35(3) . ?
C10 H10 0.9300 . ?
C10 C5 1.52(4) . ?
C5 C6 1.39(3) . ?
C5 C4 1.44(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.38(2) . ?
C6 C1 1.44(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.30(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.36(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.34(2) . ?
C3 H3 0.9300 . ?
C3AB H3AB 0.9300 . ?
C3AB C1AB 1.17(4) . ?
C3AB C4A 1.46(3) . ?
C1AB C2AB 1.21(4) . ?
C2AB H2AB 0.9300 . ?
C2AB C5A 1.42(3) . ?
C5A H5A 0.9300 . ?
C5A C4AB 1.36(3) . ?
C4AB C4A 1.39(3) . ?
C4AB C1A 1.40(3) . ?
C4A C3A 1.37(3) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.33(3) . ?
C2A H2A 0.9300 . ?
C2A C6A 1.38(3) . ?
C6A H6A 0.9300 . ?
C6A C3A 1.38(2) . ?
C3A H3A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 Er1 34.24(7) . 5_666 ?
O1 Er1 Er1 33.31(7) 5_666 5_666 ?
O1 Er1 O1 67.54(11) . 5_666 ?
O1 Er1 O3 87.69(11) . . ?
O1 Er1 O3 79.78(11) 5_666 . ?
O1 Er1 O5 95.13(12) . . ?
O1 Er1 O5 137.23(12) 5_666 . ?
O1 Er1 O7 65.61(12) 5_666 5_666 ?
O1 Er1 O7 132.70(11) . 5_666 ?
O1 Er1 O6 76.86(11) 5_666 . ?
O1 Er1 O6 106.98(13) . . ?
O1 Er1 O2 65.35(12) . . ?
O1 Er1 O2 128.32(11) 5_666 . ?
O1 Er1 O4 142.35(13) . . ?
O3 Er1 Er1 82.42(8) . 5_666 ?
O3 Er1 O5 140.59(12) . . ?
O3 Er1 O7 78.16(13) . 5_666 ?
O3 Er1 O6 144.72(12) . . ?
O3 Er1 O2 78.33(11) . . ?
O5 Er1 Er1 120.00(10) . 5_666 ?
O5 Er1 O7 124.00(13) . 5_666 ?
O5 Er1 O6 71.35(12) . . ?
O5 Er1 O2 67.53(11) . . ?
O7 Er1 Er1 98.72(9) 5_666 5_666 ?
O7 Er1 O2 149.30(13) 5_666 . ?
O6 Er1 Er1 92.01(10) . 5_666 ?
O6 Er1 O7 68.26(13) . 5_666 ?
O6 Er1 O2 136.92(11) . . ?
O2 Er1 Er1 97.45(8) . 5_666 ?
O4 Er1 Er1 156.58(9) . 5_666 ?
O4 Er1 O1 137.27(12) . 5_666 ?
O4 Er1 O3 74.17(13) . . ?
O4 Er1 O5 80.17(13) . . ?
O4 Er1 O7 76.17(13) . 5_666 ?
O4 Er1 O6 106.70(14) . . ?
O4 Er1 O2 78.62(13) . . ?
Er1 O1 Er1 112.46(11) . 5_666 ?
C30 O1 Er1 125.0(3) . . ?
C30 O1 Er1 120.9(3) . 5_666 ?
C25 O3 Er1 138.0(3) . . ?
C13 O5 Er1 134.4(3) . . ?
C31 O7 Er1 112.5(3) . 5_666 ?
C31 O7 C29 116.0(5) . . ?
C29 O7 Er1 122.5(4) . 5_666 ?
C11 O6 Er1 140.3(4) . . ?
C35 O2 Er1 113.8(3) . . ?
C35 O2 C36 116.8(4) . . ?
C36 O2 Er1 124.3(4) . . ?
C27 O4 Er1 132.9(4) . . ?
O2 C35 C34 124.8(5) . . ?
C30 C35 O2 114.7(4) . . ?
C30 C35 C34 120.5(6) . . ?
O3 C25 C23 116.9(5) . . ?
O3 C25 C26 122.0(5) . . ?
C26 C25 C23 121.0(5) . . ?
O7 C31 C32 124.3(6) . . ?
C30 C31 O7 115.1(4) . . ?
C30 C31 C32 120.6(6) . . ?
O1 C30 C35 120.4(5) . . ?
O1 C30 C31 120.0(5) . . ?
C35 C30 C31 119.5(5) . . ?
C22 C23 C25 118.3(5) . . ?
C24 C23 C25 123.0(5) . . ?
C24 C23 C22 118.7(5) . . ?
O5 C13 C12 128.5(5) . . ?
O5 C13 C14 114.0(5) . . ?
C12 C13 C14 117.5(5) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 C35 118.6(6) . . ?
C33 C34 H34 120.7 . . ?
O6 C11 C12 121.5(5) . . ?
O6 C11 C9 113.7(18) . . ?
O6 C11 C1AB 119.5(13) . . ?
C12 C11 C9 124.0(18) . . ?
C12 C11 C1AB 118.4(13) . . ?
C9 C11 C1AB 17.6(15) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.6 . . ?
C25 C26 H26 118.3 . . ?
C27 C26 C25 123.4(5) . . ?
C27 C26 H26 118.3 . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
O4 C27 C26 129.3(6) . . ?
O4 C27 C28 111.3(7) . . ?
C26 C27 C28 119.4(7) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 122.0(6) . . ?
C32 C33 H33 119.0 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C19 C18 121.2(7) . . ?
C20 C19 C24 119.4(5) . . ?
C20 C19 C18 119.4(6) . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C23 C24 C19 121.2(6) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.7(7) . . ?
C33 C32 H32 120.6 . . ?
C18 C17 H17 119.4 . . ?
C15 C17 H17 119.4 . . ?
C15 C17 C18 121.2(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C20 C21 118.6(6) . . ?
C19 C20 C16 118.4(6) . . ?
C21 C20 C16 123.0(7) . . ?
C17 C15 H15 119.8 . . ?
C16 C15 C17 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
F2 C28 C27 116.7(8) . . ?
F2 C28 F1 106.8(12) . . ?
F1 C28 C27 113.3(11) . . ?
F3 C28 F2 103.3(12) . . ?
F3 C28 C27 113.6(11) . . ?
F3 C28 F1 101.6(11) . . ?
C20 C16 H16 119.2 . . ?
C15 C16 C20 121.6(9) . . ?
C15 C16 H16 119.2 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F4 C14 C13 115.5(10) . . ?
F4 C14 F6 122.6(17) . . ?
F4 C14 F5 98.6(17) . . ?
F4 C14 F0AB 31.0(18) . . ?
F4 C14 F1A 69.2(15) . . ?
F6 C14 C13 114.0(12) . . ?
F6 C14 F5 97.4(12) . . ?
F6 C14 F1A 69.2(11) . . ?
F5 C14 C13 102.5(8) . . ?
F0AB C14 C13 116.4(10) . . ?
F0AB C14 F6 129.5(14) . . ?
F0AB C14 F5 68.0(18) . . ?
F0AB C14 F1A 98.4(16) . . ?
F1A C14 C13 108.4(9) . . ?
F1A C14 F5 149.1(9) . . ?
F3A C14 C13 116.4(12) . . ?
F3A C14 F4 126.9(15) . . ?
F3A C14 F6 37.4(17) . . ?
F3A C14 F5 60.1(19) . . ?
F3A C14 F0AB 111.1(19) . . ?
F3A C14 F1A 103.6(16) . . ?
C11 C9 C8 123(3) . . ?
C11 C9 C10 119(3) . . ?
C8 C9 C10 117(3) . . ?
C9 C8 H8 117.6 . . ?
C7 C8 C9 125(2) . . ?
C7 C8 H8 117.6 . . ?
C9 C10 H10 126.0 . . ?
C5 C10 C9 108(3) . . ?
C5 C10 H10 126.0 . . ?
C6 C5 C10 128.6(19) . . ?
C6 C5 C4 118.5(18) . . ?
C4 C5 C10 112(2) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 C1 117(2) . . ?
C7 C6 C5 119.1(17) . . ?
C7 C6 C1 123(2) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 120(3) . . ?
C2 C1 H1 120.1 . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 125(2) . . ?
C3 C2 H2 117.7 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(16) . . ?
C3 C4 H4 119.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(15) . . ?
C4 C3 H3 120.6 . . ?
C1AB C3AB H3AB 120.6 . . ?
C1AB C3AB C4A 119(2) . . ?
C4A C3AB H3AB 120.6 . . ?
C3AB C1AB C11 116(2) . . ?
C3AB C1AB C2AB 120(3) . . ?
C2AB C1AB C11 124(3) . . ?
C1AB C2AB H2AB 113.0 . . ?
C1AB C2AB C5A 134(3) . . ?
C5A C2AB H2AB 113.0 . . ?
C2AB C5A H5A 126.7 . . ?
C4AB C5A C2AB 107(2) . . ?
C4AB C5A H5A 126.7 . . ?
C5A C4AB C4A 120(2) . . ?
C5A C4AB C1A 120(2) . . ?
C4A C4AB C1A 120(3) . . ?
C4AB C4A C3AB 118.6(17) . . ?
C3A C4A C3AB 123(2) . . ?
C3A C4A C4AB 119(2) . . ?
C4AB C1A H1A 119.9 . . ?
C2A C1A C4AB 120(3) . . ?
C2A C1A H1A 119.9 . . ?
C1A C2A H2A 119.4 . . ?
C1A C2A C6A 121(3) . . ?
C6A C2A H2A 119.4 . . ?
C2A C6A H6A 120.6 . . ?
C2A C6A C3A 118.8(18) . . ?
C3A C6A H6A 120.6 . . ?
C4A C3A C6A 121.4(17) . . ?
C4A C3A H3A 119.3 . . ?
C6A C3A H3A 119.3 . . ?

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
Er1 Er1 O1 C30 -165.2(4) 5_666 . . . ?
Er1 Er1 O3 C25 178.8(5) 5_666 . . . ?
Er1 Er1 O5 C13 94.9(5) 5_666 . . . ?
Er1 Er1 O6 C11 -129.9(6) 5_666 . . . ?
Er1 Er1 O2 C35 19.3(3) 5_666 . . . ?
Er1 Er1 O2 C36 173.1(4) 5_666 . . . ?
Er1 Er1 O4 C27 6.4(7) 5_666 . . . ?
Er1 O1 C30 C35 6.5(6) . . . . ?
Er1 O1 C30 C35 -157.5(3) 5_666 . . . ?
Er1 O1 C30 C31 -174.5(3) . . . . ?
Er1 O1 C30 C31 21.5(5) 5_666 . . . ?
Er1 O3 C25 C23 176.0(3) . . . . ?
Er1 O3 C25 C26 -1.8(9) . . . . ?
Er1 O5 C13 C12 -15.2(10) . . . . ?
Er1 O5 C13 C14 167.2(5) . . . . ?
Er1 O7 C31 C30 -16.3(6) 5_666 . . . ?
Er1 O7 C31 C32 164.3(5) 5_666 . . . ?
Er1 O6 C11 C12 4.0(11) . . . . ?
Er1 O6 C11 C9 -166.3(12) . . . . ?
Er1 O6 C11 C1AB 175.1(11) . . . . ?
Er1 O2 C35 C30 -6.8(5) . . . . ?
Er1 O2 C35 C34 173.6(4) . . . . ?
Er1 O4 C27 C26 -4.8(11) . . . . ?
Er1 O4 C27 C28 175.7(7) . . . . ?
O1 Er1 O1 Er1 0.0 5_666 . . 5_666 ?
O1 Er1 O1 C30 -165.2(4) 5_666 . . . ?
O1 Er1 O3 C25 144.8(5) . . . . ?
O1 Er1 O3 C25 -147.6(5) 5_666 . . . ?
O1 Er1 O5 C13 119.9(5) . . . . ?
O1 Er1 O5 C13 57.8(6) 5_666 . . . ?
O1 Er1 O6 C11 -98.6(6) . . . . ?
O1 Er1 O6 C11 -159.8(7) 5_666 . . . ?
O1 Er1 O2 C35 7.1(3) . . . . ?
O1 Er1 O2 C35 33.2(3) 5_666 . . . ?
O1 Er1 O2 C36 160.9(4) . . . . ?
O1 Er1 O2 C36 -173.0(4) 5_666 . . . ?
O1 Er1 O4 C27 59.6(6) 5_666 . . . ?
O1 Er1 O4 C27 -59.2(6) . . . . ?
O3 Er1 O1 Er1 79.90(13) . . . 5_666 ?
O3 Er1 O1 C30 -85.3(3) . . . . ?
O3 Er1 O5 C13 -147.5(5) . . . . ?
O3 Er1 O6 C11 150.4(6) . . . . ?
O3 Er1 O2 C35 99.9(3) . . . . ?
O3 Er1 O2 C36 -106.2(4) . . . . ?
O3 Er1 O4 C27 4.9(5) . . . . ?
O3 C25 C23 C22 -3.4(8) . . . . ?
O3 C25 C23 C24 177.3(5) . . . . ?
O3 C25 C26 C27 4.2(10) . . . . ?
O5 Er1 O1 Er1 -139.50(13) . . . 5_666 ?
O5 Er1 O1 C30 55.3(3) . . . . ?
O5 Er1 O3 C25 49.6(6) . . . . ?
O5 Er1 O6 C11 -8.8(6) . . . . ?
O5 Er1 O2 C35 -100.1(3) . . . . ?
O5 Er1 O2 C36 53.7(4) . . . . ?
O5 Er1 O4 C27 -144.9(5) . . . . ?
O5 C13 C12 C11 3.6(11) . . . . ?
O5 C13 C14 F4 40(3) . . . . ?
O5 C13 C14 F6 -170.2(17) . . . . ?
O5 C13 C14 F5 -66.1(12) . . . . ?
O5 C13 C14 F0AB 5(3) . . . . ?
O5 C13 C14 F1A 115.0(16) . . . . ?
O5 C13 C14 F3A -129(3) . . . . ?
O7 Er1 O1 Er1 8.4(2) 5_666 . . 5_666 ?
O7 Er1 O1 C30 -156.8(3) 5_666 . . . ?
O7 Er1 O3 C25 -80.6(5) 5_666 . . . ?
O7 Er1 O5 C13 -32.0(6) 5_666 . . . ?
O7 Er1 O6 C11 131.5(7) 5_666 . . . ?
O7 Er1 O2 C35 140.6(3) 5_666 . . . ?
O7 Er1 O2 C36 -65.5(5) 5_666 . . . ?
O7 Er1 O4 C27 86.3(5) 5_666 . . . ?
O7 C31 C30 O1 -1.0(7) . . . . ?
O7 C31 C30 C35 178.0(4) . . . . ?
O7 C31 C32 C33 -179.7(6) . . . . ?
O6 Er1 O1 Er1 -67.45(14) . . . 5_666 ?
O6 Er1 O1 C30 127.4(3) . . . . ?
O6 Er1 O3 C25 -98.5(5) . . . . ?
O6 Er1 O5 C13 13.7(5) . . . . ?
O6 Er1 O2 C35 -81.7(3) . . . . ?
O6 Er1 O2 C36 72.1(5) . . . . ?
O6 Er1 O4 C27 148.1(5) . . . . ?
O6 C11 C12 C13 2.2(11) . . . . ?
O6 C11 C9 C8 -9(3) . . . . ?
O6 C11 C9 C10 -176.9(18) . . . . ?
O6 C11 C1AB C3AB 19(3) . . . . ?
O6 C11 C1AB C2AB -172(2) . . . . ?
O2 Er1 O1 Er1 158.11(16) . . . 5_666 ?
O2 Er1 O1 C30 -7.1(3) . . . . ?
O2 Er1 O3 C25 79.5(5) . . . . ?
O2 Er1 O5 C13 -179.5(5) . . . . ?
O2 Er1 O6 C11 -26.8(7) . . . . ?
O2 Er1 O4 C27 -76.0(5) . . . . ?
O2 C35 C30 O1 1.4(6) . . . . ?
O2 C35 C30 C31 -177.7(4) . . . . ?
O2 C35 C34 C33 179.9(5) . . . . ?
O4 Er1 O1 Er1 139.94(17) . . . 5_666 ?
O4 Er1 O1 C30 -25.2(4) . . . . ?
O4 Er1 O3 C25 -1.8(5) . . . . ?
O4 Er1 O5 C13 -97.8(5) . . . . ?
O4 Er1 O6 C11 64.3(7) . . . . ?
O4 Er1 O2 C35 175.9(3) . . . . ?
O4 Er1 O2 C36 -30.3(4) . . . . ?
O4 C27 C28 F2 -34.6(15) . . . . ?
O4 C27 C28 F1 -159.4(13) . . . . ?
O4 C27 C28 F3 85.4(12) . . . . ?
C35 C34 C33 C32 -2.0(11) . . . . ?
C25 C23 C22 C21 179.8(6) . . . . ?
C25 C23 C24 C19 -179.3(5) . . . . ?
C25 C26 C27 O4 -0.9(12) . . . . ?
C25 C26 C27 C28 178.5(8) . . . . ?
C30 C35 C34 C33 0.4(8) . . . . ?
C30 C31 C32 C33 1.0(9) . . . . ?
C23 C25 C26 C27 -173.5(6) . . . . ?
C23 C22 C21 C20 0.1(12) . . . . ?
C34 C35 C30 O1 -179.1(4) . . . . ?
C34 C35 C30 C31 1.9(7) . . . . ?
C34 C33 C32 C31 1.3(11) . . . . ?
C11 C9 C8 C7 -171(2) . . . . ?
C11 C9 C10 C5 162(2) . . . . ?
C11 C1AB C2AB C5A -159(3) . . . . ?
C22 C23 C24 C19 1.4(9) . . . . ?
C22 C21 C20 C19 0.2(12) . . . . ?
C22 C21 C20 C16 -179.1(8) . . . . ?
C26 C25 C23 C22 174.4(6) . . . . ?
C26 C25 C23 C24 -4.8(8) . . . . ?
C26 C27 C28 F2 145.8(11) . . . . ?
C26 C27 C28 F1 21.1(18) . . . . ?
C26 C27 C28 F3 -94.1(14) . . . . ?
C12 C13 C14 F4 -138(2) . . . . ?
C12 C13 C14 F6 12.0(19) . . . . ?
C12 C13 C14 F5 116.0(11) . . . . ?
C12 C13 C14 F0AB -173(3) . . . . ?
C12 C13 C14 F1A -62.9(17) . . . . ?
C12 C13 C14 F3A 53(3) . . . . ?
C12 C11 C9 C8 -179.1(18) . . . . ?
C12 C11 C9 C10 13(3) . . . . ?
C12 C11 C1AB C3AB -169(2) . . . . ?
C12 C11 C1AB C2AB -1(3) . . . . ?
C36 O2 C35 C30 -162.8(4) . . . . ?
C36 O2 C35 C34 17.7(7) . . . . ?
C19 C20 C16 C15 -0.4(13) . . . . ?
C21 C20 C16 C15 178.9(9) . . . . ?
C24 C23 C22 C21 -0.9(10) . . . . ?
C24 C19 C18 C17 -179.2(7) . . . . ?
C24 C19 C20 C21 0.3(10) . . . . ?
C24 C19 C20 C16 179.6(7) . . . . ?
C32 C31 C30 O1 178.4(5) . . . . ?
C32 C31 C30 C35 -2.6(8) . . . . ?
C17 C15 C16 C20 0.2(16) . . . . ?
C18 C19 C24 C23 178.3(6) . . . . ?
C18 C19 C20 C21 -179.1(7) . . . . ?
C18 C19 C20 C16 0.2(11) . . . . ?
C18 C17 C15 C16 0.3(17) . . . . ?
C20 C19 C24 C23 -1.1(9) . . . . ?
C20 C19 C18 C17 0.2(11) . . . . ?
C15 C17 C18 C19 -0.5(14) . . . . ?
C29 O7 C31 C30 -164.4(5) . . . . ?
C29 O7 C31 C32 16.3(9) . . . . ?
C14 C13 C12 C11 -178.9(7) . . . . ?
C9 C11 C12 C13 171.4(13) . . . . ?
C9 C11 C1AB C3AB -56(8) . . . . ?
C9 C11 C1AB C2AB 113(11) . . . . ?
C9 C8 C7 C6 4(5) . . . . ?
C9 C10 C5 C6 18(4) . . . . ?
C9 C10 C5 C4 -176(2) . . . . ?
C8 C9 C10 C5 -7(3) . . . . ?
C8 C7 C6 C5 5(4) . . . . ?
C8 C7 C6 C1 177(3) . . . . ?
C10 C9 C8 C7 -3(4) . . . . ?
C10 C5 C6 C7 -18(4) . . . . ?
C10 C5 C6 C1 170(2) . . . . ?
C10 C5 C4 C3 -170(2) . . . . ?
C5 C6 C1 C2 -6(4) . . . . ?
C5 C4 C3 C2 0(4) . . . . ?
C7 C6 C1 C2 -178(2) . . . . ?
C6 C5 C4 C3 -2(4) . . . . ?
C6 C1 C2 C3 5(4) . . . . ?
C1 C2 C3 C4 -2(4) . . . . ?
C4 C5 C6 C7 177(2) . . . . ?
C4 C5 C6 C1 4(3) . . . . ?
C3AB C1AB C2AB C5A 9(5) . . . . ?
C3AB C4A C3A C6A -174(2) . . . . ?
C1AB C11 C12 C13 -169.0(12) . . . . ?
C1AB C11 C9 C8 104(10) . . . . ?
C1AB C11 C9 C10 -64(9) . . . . ?
C1AB C3AB C4A C4AB -2(4) . . . . ?
C1AB C3AB C4A C3A 173(3) . . . . ?
C1AB C2AB C5A C4AB -18(5) . . . . ?
C2AB C5A C4AB C4A 16(5) . . . . ?
C2AB C5A C4AB C1A -171(3) . . . . ?
C5A C4AB C4A C3AB -9(4) . . . . ?
C5A C4AB C4A C3A 176(3) . . . . ?
C5A C4AB C1A C2A -175(4) . . . . ?
C4AB C4A C3A C6A 1(4) . . . . ?
C4AB C1A C2A C6A -1(6) . . . . ?
C4A C3AB C1AB C11 171(2) . . . . ?
C4A C3AB C1AB C2AB 2(5) . . . . ?
C4A C4AB C1A C2A -3(5) . . . . ?
C1A C4AB C4A C3AB 178(3) . . . . ?
C1A C4AB C4A C3A 3(4) . . . . ?
C1A C2A C6A C3A 5(5) . . . . ?
C2A C6A C3A C4A -5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1462821'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_audit_creation_date             2016-02-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C74 H58 Dy2 F12 O16, 2(H2 O)'
_chemical_formula_sum            'C74 H62 Dy2 F12 O18'
_chemical_formula_weight         1792.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4693(5)
_cell_length_b                   14.2053(8)
_cell_length_c                   14.5234(7)
_cell_angle_alpha                105.513(5)
_cell_angle_beta                 101.950(4)
_cell_angle_gamma                111.582(5)
_cell_volume                     1819.40(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0951
_cell_measurement_theta_min      3.0198
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15001
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   77.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   19.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103  -57.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   57.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   48.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000    0.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0132569000
_diffrn_orient_matrix_UB_12      0.0072574000
_diffrn_orient_matrix_UB_13      0.0519228000
_diffrn_orient_matrix_UB_21      -0.0215891000
_diffrn_orient_matrix_UB_22      -0.0567462000
_diffrn_orient_matrix_UB_23      -0.0131356000
_diffrn_orient_matrix_UB_31      0.0732423000
_diffrn_orient_matrix_UB_32      0.0095095000
_diffrn_orient_matrix_UB_33      0.0061760000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7003
_reflns_number_total             8216
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0666P)²+3.1105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1325
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C26-C27
 1.35 with sigma of 0.01
 C27-C28
 1.35 with sigma of 0.01
 C28-C29
 1.35 with sigma of 0.01
 C29-C30
 1.35 with sigma of 0.01
 C30-C31
 1.35 with sigma of 0.01
 C31-C32
 1.35 with sigma of 0.01
 C32-C33
 1.35 with sigma of 0.01
 C33-C34
 1.35 with sigma of 0.01
 C34-C35
 1.35 with sigma of 0.01
 C26-C35
 1.35 with sigma of 0.01
 Dy1-H8
 2.865918 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Riding coordinates:
 O8(H8), O9(H9A,H9B)
4.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
F1 F 0.6069(7) 0.5256(6) 0.2614(5) 0.129(2) Uani 1 d . . .
F2 F 0.6952(5) 0.6595(5) 0.3999(4) 0.1051(18) Uani 1 d . . .
F3 F 0.5167(7) 0.5136(6) 0.3786(6) 0.140(3) Uani 1 d . . .
F4 F 0.1934(10) 0.3707(8) 0.4019(5) 0.157(3) Uani 1 d . . .
F5 F 0.1437(10) 0.4938(6) 0.4737(4) 0.143(3) Uani 1 d . . .
F6 F -0.0024(10) 0.3362(7) 0.4314(5) 0.166(3) Uani 1 d . . .
O1 O -0.1345(5) 0.6649(3) -0.0679(3) 0.0506(9) Uani 1 d . . .
O2 O -0.0119(4) 0.5843(3) 0.0466(3) 0.0359(7) Uani 1 d . . .
O3 O -0.0085(5) 0.6172(4) 0.2355(3) 0.0534(10) Uani 1 d . . .
O4 O 0.2654(4) 0.6997(3) 0.2328(4) 0.0576(11) Uani 1 d . . .
O5 O 0.3508(4) 0.5378(3) 0.2194(3) 0.0535(10) Uani 1 d . . .
O6 O -0.1234(4) 0.3788(3) 0.1016(3) 0.0472(9) Uani 1 d . . .
O7 O 0.1135(5) 0.4686(4) 0.2756(3) 0.0549(10) Uani 1 d . . .
O8 O 0.2858(4) 0.5837(4) 0.0455(3) 0.0574(11) Uani 1 d . . D
H8 H 0.2436 0.5935 -0.0054 0.086 Uiso 1 d . . DR
C1 C 0.3918(7) 0.7616(5) 0.2939(5) 0.0538(14) Uani 1 d . . .
C2 C -0.1278(6) 0.6980(4) 0.0313(5) 0.0446(12) Uani 1 d . . .
C3 C -0.1798(8) 0.7686(6) 0.0744(6) 0.0607(17) Uani 1 d . . .
H3 H -0.2193 0.8007 0.0362 0.073 Uiso 1 calc . . R
C4 C -0.1732(9) 0.7911(6) 0.1732(6) 0.073(2) Uani 1 d . . .
H4 H -0.2071 0.8397 0.2020 0.088 Uiso 1 calc . . R
C5 C -0.1175(8) 0.7436(6) 0.2310(6) 0.0666(18) Uani 1 d . . .
H5 H -0.1157 0.7583 0.2978 0.080 Uiso 1 calc . . R
C6 C -0.0638(6) 0.6728(5) 0.1876(5) 0.0476(13) Uani 1 d . . .
C7 C -0.2104(8) 0.7031(6) -0.1323(6) 0.0662(18) Uani 1 d . . .
H7A H -0.3075 0.6823 -0.1299 0.099 Uiso 1 calc . . GR
H7B H -0.2154 0.6711 -0.2010 0.099 Uiso 1 calc . . GR
H7C H -0.1588 0.7813 -0.1090 0.099 Uiso 1 calc . . GR
C8 C 0.5717(8) 0.5801(8) 0.3333(7) 0.078(2) Uani 1 d . . .
C9 C 0.4600(6) 0.6157(6) 0.2886(5) 0.0534(15) Uani 1 d . . .
C10 C 0.4914(7) 0.7223(6) 0.3270(5) 0.0644(18) Uani 1 d . . .
H10 H 0.5815 0.7715 0.3769 0.077 Uiso 1 calc . . R
C11 C -0.0634(5) 0.6515(4) 0.0880(4) 0.0376(10) Uani 1 d . . .
C12 C 0.4319(8) 0.8807(5) 0.3300(5) 0.0624(17) Uani 1 d . . .
C13 C 0.5762(11) 0.9613(7) 0.3865(7) 0.095(3) Uani 1 d . . .
H13 H 0.6506 0.9421 0.4055 0.115 Uiso 1 calc . . R
C14 C 0.0264(10) 0.6549(7) 0.3441(5) 0.079(2) Uani 1 d . . .
H14A H 0.0890 0.7322 0.3739 0.118 Uiso 1 calc . . GR
H14B H 0.0753 0.6177 0.3709 0.118 Uiso 1 calc . . GR
H14C H -0.0620 0.6399 0.3598 0.118 Uiso 1 calc . . GR
C15 C 0.4982(15) 1.1032(7) 0.3886(7) 0.096(3) Uani 1 d . . .
C16 C 0.6053(14) 1.0721(7) 0.4138(8) 0.118(4) Uani 1 d . . .
H16 H 0.7008 1.1259 0.4502 0.142 Uiso 1 calc . . R
C17 C 0.420(2) 1.2422(10) 0.3919(10) 0.139(6) Uani 1 d . . .
H17 H 0.4392 1.3153 0.4112 0.167 Uiso 1 calc . . R
C18 C 0.533(2) 1.2166(8) 0.4158(9) 0.138(6) Uani 1 d . . .
H18 H 0.6287 1.2708 0.4486 0.165 Uiso 1 calc . . R
C19 C 0.2491(15) 1.0566(8) 0.3125(9) 0.108(4) Uani 1 d . . .
H19 H 0.1524 1.0047 0.2770 0.129 Uiso 1 calc . . R
C20 C 0.3565(12) 1.0235(7) 0.3351(6) 0.081(2) Uani 1 d . . .
C21 C 0.3269(9) 0.9126(6) 0.3062(5) 0.0661(18) Uani 1 d . . .
H21 H 0.2314 0.8593 0.2693 0.079 Uiso 1 calc . . R
C22 C 0.0889(12) 0.3993(8) 0.4012(7) 0.081(2) Uani 1 d . . .
C23 C 0.0229(8) 0.3999(6) 0.2979(5) 0.0556(15) Uani 1 d . . .
C24 C -0.1170(8) 0.3279(6) 0.2423(6) 0.0663(18) Uani 1 d . . .
H24 H -0.1711 0.2823 0.2700 0.080 Uiso 1 calc . . R
C25 C -0.1852(7) 0.3189(5) 0.1430(5) 0.0546(15) Uani 1 d . . .
C26 C -0.3377(7) 0.2282(6) 0.0790(7) 0.075(2) Uani 1 d . . D
C27 C -0.3741(10) 0.1808(6) -0.0246(8) 0.108(4) Uani 1 d . . D
H27 H -0.2992 0.2108 -0.0486 0.130 Uiso 1 calc . . R
C28 C -0.5027(11) 0.0959(8) -0.1008(8) 0.121(4) Uani 1 d . . D
H28 H -0.5126 0.0679 -0.1689 0.145 Uiso 1 calc . . R
C29 C -0.6088(11) 0.0605(8) -0.0632(8) 0.099(3) Uani 1 d . . D
C30 C -0.7478(11) -0.0220(8) -0.1362(12) 0.164(7) Uani 1 d . . D
H30 H -0.7635 -0.0478 -0.2055 0.197 Uiso 1 calc . . R
C31 C -0.8527(13) -0.0591(9) -0.0983(11) 0.152(7) Uani 1 d . . D
H31 H -0.9454 -0.1135 -0.1409 0.183 Uiso 1 calc . . R
C32 C -0.8224(15) -0.0165(10) 0.0033(11) 0.162(7) Uani 1 d . . D
H32 H -0.9012 -0.0460 0.0241 0.195 Uiso 1 calc . . R
C33 C -0.6984(11) 0.0614(10) 0.0805(11) 0.130(5) Uani 1 d . . D
H33 H -0.6900 0.0829 0.1487 0.157 Uiso 1 calc . . R
C34 C -0.5902(8) 0.1032(6) 0.0464(8) 0.087(3) Uani 1 d . . D
C35 C -0.4479(8) 0.1876(7) 0.1142(9) 0.111(4) Uani 1 d . . D
H35 H -0.4313 0.2147 0.1836 0.133 Uiso 1 calc . . R
C36 C 0.2849(19) 1.1657(10) 0.3422(12) 0.135(5) Uani 1 d . . .
H36 H 0.2111 1.1864 0.3266 0.162 Uiso 1 calc . . R
C37 C 0.4169(9) 0.5879(9) 0.0343(8) 0.091(3) Uani 1 d . . .
H37A H 0.4416 0.6251 -0.0105 0.137 Uiso 1 calc . . R
H37B H 0.4061 0.5150 0.0062 0.137 Uiso 1 calc . . R
H37C H 0.4932 0.6267 0.0995 0.137 Uiso 1 calc . . R
Dy1 Dy 0.11850(2) 0.515514(18) 0.132540(18) 0.03765(10) Uani 1 d . . D
O9 O 0.9914(10) 0.9180(7) 0.5288(7) 0.152(4) Uani 1 d . . .
H9A H 0.9226 0.8855 0.5482 0.227 Uiso 1 d . . R
H9B H 1.0699 0.9568 0.5796 0.227 Uiso 1 d . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C8 1.327(11) . ?
F2 C8 1.306(9) . ?
F3 C8 1.321(10) . ?
F4 C22 1.298(11) . ?
F5 C22 1.292(11) . ?
F6 C22 1.289(11) . ?
O1 C2 1.369(7) . ?
O1 C7 1.443(7) . ?
O1 Dy1 2.563(4) 2_565 ?
O2 C11 1.330(6) . ?
O2 Dy1 2.384(3) 2_565 ?
O2 Dy1 2.303(3) . ?
O3 C6 1.380(7) . ?
O3 C14 1.439(8) . ?
O3 Dy1 2.678(4) . ?
O4 C1 1.246(7) . ?
O4 Dy1 2.325(4) . ?
O5 C9 1.241(7) . ?
O5 Dy1 2.357(4) . ?
O6 C25 1.238(7) . ?
O6 Dy1 2.415(4) . ?
O7 C23 1.254(8) . ?
O7 Dy1 2.350(4) . ?
O8 H8 0.8520 . ?
O8 C37 1.396(8) . ?
O8 Dy1 2.435(4) . ?
C1 C10 1.413(9) . ?
C1 C12 1.491(9) . ?
C2 C3 1.379(8) . ?
C2 C11 1.399(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(9) . ?
C6 C11 1.398(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.530(9) . ?
C9 C10 1.348(10) . ?
C10 H10 0.9300 . ?
C12 C13 1.407(11) . ?
C12 C21 1.352(11) . ?
C13 H13 0.9300 . ?
C13 C16 1.411(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.367(16) . ?
C15 C18 1.432(13) . ?
C15 C20 1.380(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.36(2) . ?
C17 C36 1.32(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.382(14) . ?
C19 C36 1.370(14) . ?
C20 C21 1.410(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.520(10) . ?
C23 C24 1.346(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(10) . ?
C25 C26 1.518(10) . ?
C26 C27 1.377(8) . ?
C26 C35 1.355(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.332(8) . ?
C29 C30 1.434(9) . ?
C29 C34 1.485(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.329(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.354(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.357(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.332(8) . ?
C34 C35 1.440(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Dy1 O1 2.563(4) 2_565 ?
Dy1 O2 2.384(3) 2_565 ?
Dy1 Dy1 3.9376(5) 2_565 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8499 . ?

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
C2 O1 C7 116.0(5) . . ?
C2 O1 Dy1 114.2(3) . 2_565 ?
C7 O1 Dy1 123.8(4) . 2_565 ?
C11 O2 Dy1 125.6(3) . . ?
C11 O2 Dy1 117.5(3) . 2_565 ?
Dy1 O2 Dy1 114.28(13) . 2_565 ?
C6 O3 C14 116.0(5) . . ?
C6 O3 Dy1 114.0(3) . . ?
C14 O3 Dy1 125.0(4) . . ?
C1 O4 Dy1 139.8(4) . . ?
C9 O5 Dy1 133.5(4) . . ?
C25 O6 Dy1 138.3(4) . . ?
C23 O7 Dy1 136.4(4) . . ?
C37 O8 H8 105.9 . . ?
C37 O8 Dy1 140.4(4) . . ?
Dy1 O8 H8 111.3 . . ?
O4 C1 C10 122.5(6) . . ?
O4 C1 C12 115.6(6) . . ?
C10 C1 C12 121.8(6) . . ?
O1 C2 C3 125.3(5) . . ?
O1 C2 C11 113.4(5) . . ?
C3 C2 C11 121.3(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(6) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(7) . . ?
C6 C5 H5 120.6 . . ?
O3 C6 C5 125.0(6) . . ?
O3 C6 C11 113.7(5) . . ?
C5 C6 C11 121.2(6) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F1 C8 C9 111.5(7) . . ?
F2 C8 F1 105.8(7) . . ?
F2 C8 F3 106.8(8) . . ?
F2 C8 C9 115.2(7) . . ?
F3 C8 F1 106.8(9) . . ?
F3 C8 C9 110.3(7) . . ?
O5 C9 C8 112.1(6) . . ?
O5 C9 C10 129.7(6) . . ?
C10 C9 C8 118.3(6) . . ?
C1 C10 H10 118.9 . . ?
C9 C10 C1 122.1(6) . . ?
C9 C10 H10 118.9 . . ?
O2 C11 C2 121.2(5) . . ?
O2 C11 C6 121.3(5) . . ?
C6 C11 C2 117.4(5) . . ?
C13 C12 C1 122.2(8) . . ?
C21 C12 C1 119.1(6) . . ?
C21 C12 C13 118.7(7) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C16 118.4(10) . . ?
C16 C13 H13 120.8 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 120.6(12) . . ?
C16 C15 C20 118.9(8) . . ?
C20 C15 C18 120.5(13) . . ?
C13 C16 H16 118.9 . . ?
C15 C16 C13 122.3(10) . . ?
C15 C16 H16 118.9 . . ?
C18 C17 H17 119.3 . . ?
C36 C17 H17 119.3 . . ?
C36 C17 C18 121.4(12) . . ?
C15 C18 H18 121.2 . . ?
C17 C18 C15 117.6(14) . . ?
C17 C18 H18 121.2 . . ?
C20 C19 H19 120.0 . . ?
C36 C19 H19 120.0 . . ?
C36 C19 C20 120.1(13) . . ?
C15 C20 C19 118.0(9) . . ?
C15 C20 C21 119.1(10) . . ?
C19 C20 C21 122.8(10) . . ?
C12 C21 C20 122.6(8) . . ?
C12 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
F4 C22 C23 110.9(7) . . ?
F5 C22 F4 107.1(10) . . ?
F5 C22 C23 112.8(7) . . ?
F6 C22 F4 107.6(8) . . ?
F6 C22 F5 103.1(8) . . ?
F6 C22 C23 114.8(9) . . ?
O7 C23 C22 112.4(7) . . ?
O7 C23 C24 128.9(6) . . ?
C24 C23 C22 118.7(7) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.4(6) . . ?
C25 C24 H24 118.8 . . ?
O6 C25 C24 123.2(6) . . ?
O6 C25 C26 116.4(6) . . ?
C24 C25 C26 120.3(6) . . ?
C27 C26 C25 119.9(6) . . ?
C35 C26 C25 125.9(8) . . ?
C35 C26 C27 114.2(9) . . ?
C26 C27 H27 113.9 . . ?
C26 C27 C28 132.2(11) . . ?
C28 C27 H27 113.9 . . ?
C27 C28 H28 124.3 . . ?
C29 C28 C27 111.4(10) . . ?
C29 C28 H28 124.3 . . ?
C28 C29 C30 115.7(11) . . ?
C28 C29 C34 123.8(9) . . ?
C30 C29 C34 120.5(10) . . ?
C29 C30 H30 122.2 . . ?
C31 C30 C29 115.6(13) . . ?
C31 C30 H30 122.2 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(12) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 114.0 . . ?
C31 C32 C33 132.0(15) . . ?
C33 C32 H32 114.0 . . ?
C32 C33 H33 124.2 . . ?
C34 C33 C32 111.6(13) . . ?
C34 C33 H33 124.2 . . ?
C33 C34 C29 121.3(10) . . ?
C33 C34 C35 121.8(10) . . ?
C35 C34 C29 116.9(7) . . ?
C26 C35 C34 121.4(9) . . ?
C26 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C17 C36 C19 122.2(15) . . ?
C17 C36 H36 118.9 . . ?
C19 C36 H36 118.9 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 Dy1 O3 144.57(14) 2_565 . ?
O1 Dy1 Dy1 96.16(9) 2_565 2_565 ?
O2 Dy1 O1 129.31(12) . 2_565 ?
O2 Dy1 O1 64.22(12) 2_565 2_565 ?
O2 Dy1 O2 65.72(13) . 2_565 ?
O2 Dy1 O3 121.68(12) 2_565 . ?
O2 Dy1 O3 63.70(12) . . ?
O2 Dy1 O4 82.45(13) . . ?
O2 Dy1 O5 146.71(13) . . ?
O2 Dy1 O6 73.44(13) 2_565 . ?
O2 Dy1 O6 82.34(12) . . ?
O2 Dy1 O7 132.86(13) . . ?
O2 Dy1 O8 68.61(14) 2_565 . ?
O2 Dy1 O8 82.42(13) . . ?
O2 Dy1 Dy1 32.22(7) 2_565 2_565 ?
O2 Dy1 Dy1 33.50(8) . 2_565 ?
O3 Dy1 Dy1 93.37(9) . 2_565 ?
O4 Dy1 O1 140.88(14) . 2_565 ?
O4 Dy1 O2 133.28(15) . 2_565 ?
O4 Dy1 O3 64.39(15) . . ?
O4 Dy1 O5 71.44(15) . . ?
O4 Dy1 O6 137.16(15) . . ?
O4 Dy1 O7 92.24(16) . . ?
O4 Dy1 O8 74.27(17) . . ?
O4 Dy1 Dy1 109.77(11) . 2_565 ?
O5 Dy1 O1 70.10(14) . 2_565 ?
O5 Dy1 O2 119.25(14) . 2_565 ?
O5 Dy1 O3 118.87(14) . . ?
O5 Dy1 O6 130.92(13) . . ?
O5 Dy1 O8 71.06(15) . . ?
O5 Dy1 Dy1 141.71(11) . 2_565 ?
O6 Dy1 O1 76.59(14) . 2_565 ?
O6 Dy1 O3 72.95(14) . . ?
O6 Dy1 O8 142.05(15) . . ?
O6 Dy1 Dy1 75.49(9) . 2_565 ?
O7 Dy1 O1 81.25(14) . 2_565 ?
O7 Dy1 O2 134.47(14) . 2_565 ?
O7 Dy1 O3 71.79(14) . . ?
O7 Dy1 O5 69.95(15) . . ?
O7 Dy1 O6 70.22(14) . . ?
O7 Dy1 O8 140.99(14) . . ?
O7 Dy1 Dy1 145.29(11) . 2_565 ?
O8 Dy1 O1 86.78(15) . 2_565 ?
O8 Dy1 O3 128.59(15) . . ?
O8 Dy1 Dy1 72.66(10) . 2_565 ?
H9A O9 H9B 109.5 . . ?

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
F1 C8 C9 O5 53.3(9) . . . . ?
F1 C8 C9 C10 -126.3(8) . . . . ?
F2 C8 C9 O5 173.9(7) . . . . ?
F2 C8 C9 C10 -5.8(12) . . . . ?
F3 C8 C9 O5 -65.1(10) . . . . ?
F3 C8 C9 C10 115.3(9) . . . . ?
F4 C22 C23 O7 -62.9(10) . . . . ?
F4 C22 C23 C24 114.9(10) . . . . ?
F5 C22 C23 O7 57.1(10) . . . . ?
F5 C22 C23 C24 -125.1(9) . . . . ?
F6 C22 C23 O7 174.8(8) . . . . ?
F6 C22 C23 C24 -7.4(12) . . . . ?
O1 C2 C3 C4 176.8(6) . . . . ?
O1 C2 C11 O2 1.7(7) . . . . ?
O1 C2 C11 C6 -174.4(5) . . . . ?
O3 C6 C11 O2 -0.8(7) . . . . ?
O3 C6 C11 C2 175.3(5) . . . . ?
O4 C1 C10 C9 5.3(11) . . . . ?
O4 C1 C12 C13 -170.2(7) . . . . ?
O4 C1 C12 C21 8.6(9) . . . . ?
O5 C9 C10 C1 3.6(12) . . . . ?
O6 C25 C26 C27 31.5(9) . . . . ?
O6 C25 C26 C35 -147.8(7) . . . . ?
O7 C23 C24 C25 0.7(12) . . . . ?
C1 O4 Dy1 O1 -11.5(8) . . . 2_565 ?
C1 O4 Dy1 O2 -113.7(7) . . . 2_565 ?
C1 O4 Dy1 O2 -159.7(7) . . . . ?
C1 O4 Dy1 O3 135.9(7) . . . . ?
C1 O4 Dy1 O5 -0.6(7) . . . . ?
C1 O4 Dy1 O6 130.3(6) . . . . ?
C1 O4 Dy1 O7 67.4(7) . . . . ?
C1 O4 Dy1 O8 -75.5(7) . . . . ?
C1 O4 Dy1 Dy1 -140.0(7) . . . 2_565 ?
C1 C12 C13 C16 177.3(8) . . . . ?
C1 C12 C21 C20 -178.3(6) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C3 C2 C11 O2 -179.3(5) . . . . ?
C3 C2 C11 C6 4.7(8) . . . . ?
C3 C4 C5 C6 1.5(12) . . . . ?
C4 C5 C6 O3 -178.2(7) . . . . ?
C4 C5 C6 C11 1.1(11) . . . . ?
C5 C6 C11 O2 179.8(6) . . . . ?
C5 C6 C11 C2 -4.1(9) . . . . ?
C6 O3 Dy1 O1 -132.1(4) . . . 2_565 ?
C6 O3 Dy1 O2 -10.4(3) . . . . ?
C6 O3 Dy1 O2 -42.9(4) . . . 2_565 ?
C6 O3 Dy1 O4 83.8(4) . . . . ?
C6 O3 Dy1 O5 132.0(4) . . . . ?
C6 O3 Dy1 O6 -100.2(4) . . . . ?
C6 O3 Dy1 O7 -174.4(4) . . . . ?
C6 O3 Dy1 O8 43.9(4) . . . . ?
C6 O3 Dy1 Dy1 -26.5(4) . . . 2_565 ?
C7 O1 C2 C3 -3.9(8) . . . . ?
C7 O1 C2 C11 175.1(5) . . . . ?
C8 C9 C10 C1 -176.8(7) . . . . ?
C9 O5 Dy1 O1 -178.0(6) . . . 2_565 ?
C9 O5 Dy1 O2 49.4(7) . . . . ?
C9 O5 Dy1 O2 139.1(5) . . . 2_565 ?
C9 O5 Dy1 O3 -35.8(6) . . . . ?
C9 O5 Dy1 O4 9.3(5) . . . . ?
C9 O5 Dy1 O6 -127.8(5) . . . . ?
C9 O5 Dy1 O7 -90.3(6) . . . . ?
C9 O5 Dy1 O8 88.5(6) . . . . ?
C9 O5 Dy1 Dy1 107.9(5) . . . 2_565 ?
C10 C1 C12 C13 9.7(11) . . . . ?
C10 C1 C12 C21 -171.5(7) . . . . ?
C11 O2 Dy1 O1 151.4(3) . . . 2_565 ?
C11 O2 Dy1 O2 161.0(4) . . . 2_565 ?
C11 O2 Dy1 O3 11.1(3) . . . . ?
C11 O2 Dy1 O4 -54.0(4) . . . . ?
C11 O2 Dy1 O5 -92.1(4) . . . . ?
C11 O2 Dy1 O6 85.8(4) . . . . ?
C11 O2 Dy1 O7 32.0(4) . . . . ?
C11 O2 Dy1 O8 -129.1(4) . . . . ?
C11 O2 Dy1 Dy1 161.0(4) . . . 2_565 ?
C11 C2 C3 C4 -2.2(10) . . . . ?
C12 C1 C10 C9 -174.6(7) . . . . ?
C12 C13 C16 C15 1.1(17) . . . . ?
C13 C12 C21 C20 0.5(11) . . . . ?
C14 O3 C6 C5 -14.9(9) . . . . ?
C14 O3 C6 C11 165.7(6) . . . . ?
C14 O3 Dy1 O1 74.2(6) . . . 2_565 ?
C14 O3 Dy1 O2 163.4(5) . . . 2_565 ?
C14 O3 Dy1 O2 -164.2(6) . . . . ?
C14 O3 Dy1 O4 -69.9(6) . . . . ?
C14 O3 Dy1 O5 -21.8(6) . . . . ?
C14 O3 Dy1 O6 106.0(6) . . . . ?
C14 O3 Dy1 O7 31.8(6) . . . . ?
C14 O3 Dy1 O8 -109.8(6) . . . . ?
C14 O3 Dy1 Dy1 179.7(6) . . . 2_565 ?
C15 C20 C21 C12 0.9(11) . . . . ?
C16 C15 C18 C17 -177.5(12) . . . . ?
C16 C15 C20 C19 178.5(10) . . . . ?
C16 C15 C20 C21 -1.3(13) . . . . ?
C18 C15 C16 C13 -178.6(10) . . . . ?
C18 C15 C20 C19 -2.6(13) . . . . ?
C18 C15 C20 C21 177.7(8) . . . . ?
C18 C17 C36 C19 1(2) . . . . ?
C19 C20 C21 C12 -178.9(8) . . . . ?
C20 C15 C16 C13 0.3(16) . . . . ?
C20 C15 C18 C17 3.6(16) . . . . ?
C20 C19 C36 C17 0.4(18) . . . . ?
C21 C12 C13 C16 -1.5(13) . . . . ?
C22 C23 C24 C25 -176.7(7) . . . . ?
C23 O7 Dy1 O1 -73.2(6) . . . 2_565 ?
C23 O7 Dy1 O2 63.8(6) . . . . ?
C23 O7 Dy1 O2 -33.4(7) . . . 2_565 ?
C23 O7 Dy1 O3 83.5(6) . . . . ?
C23 O7 Dy1 O4 145.6(6) . . . . ?
C23 O7 Dy1 O5 -145.1(6) . . . . ?
C23 O7 Dy1 O6 5.6(6) . . . . ?
C23 O7 Dy1 O8 -147.0(5) . . . . ?
C23 O7 Dy1 Dy1 15.0(7) . . . 2_565 ?
C23 C24 C25 O6 -2.7(11) . . . . ?
C23 C24 C25 C26 173.3(7) . . . . ?
C24 C25 C26 C27 -144.8(7) . . . . ?
C24 C25 C26 C35 35.9(11) . . . . ?
C25 O6 Dy1 O1 77.3(6) . . . 2_565 ?
C25 O6 Dy1 O2 -149.2(6) . . . . ?
C25 O6 Dy1 O2 144.0(6) . . . 2_565 ?
C25 O6 Dy1 O3 -84.4(6) . . . . ?
C25 O6 Dy1 O4 -79.1(6) . . . . ?
C25 O6 Dy1 O5 29.3(7) . . . . ?
C25 O6 Dy1 O7 -8.1(6) . . . . ?
C25 O6 Dy1 O8 143.7(6) . . . . ?
C25 O6 Dy1 Dy1 177.4(6) . . . 2_565 ?
C25 C26 C27 C28 178.5(8) . . . . ?
C25 C26 C35 C34 178.3(6) . . . . ?
C26 C27 C28 C29 3.7(14) . . . . ?
C27 C26 C35 C34 -1.0(11) . . . . ?
C27 C28 C29 C30 176.3(8) . . . . ?
C27 C28 C29 C34 -2.2(12) . . . . ?
C28 C29 C30 C31 178.5(9) . . . . ?
C28 C29 C34 C33 -177.0(9) . . . . ?
C28 C29 C34 C35 -0.2(12) . . . . ?
C29 C30 C31 C32 1.0(16) . . . . ?
C29 C34 C35 C26 2.0(11) . . . . ?
C30 C29 C34 C33 4.5(12) . . . . ?
C30 C29 C34 C35 -178.7(8) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C29 -3.5(13) . . . . ?
C32 C33 C34 C35 179.8(9) . . . . ?
C33 C34 C35 C26 178.8(8) . . . . ?
C34 C29 C30 C31 -2.9(14) . . . . ?
C35 C26 C27 C28 -2.1(13) . . . . ?
C36 C17 C18 C15 -3(2) . . . . ?
C36 C19 C20 C15 0.6(14) . . . . ?
C36 C19 C20 C21 -179.6(9) . . . . ?
C37 O8 Dy1 O1 -47.5(9) . . . 2_565 ?
C37 O8 Dy1 O2 -111.0(9) . . . 2_565 ?
C37 O8 Dy1 O2 -177.9(9) . . . . ?
C37 O8 Dy1 O3 134.8(9) . . . . ?
C37 O8 Dy1 O4 97.9(9) . . . . ?
C37 O8 Dy1 O5 22.5(9) . . . . ?
C37 O8 Dy1 O6 -110.8(9) . . . . ?
C37 O8 Dy1 O7 24.3(10) . . . . ?
C37 O8 Dy1 Dy1 -145.0(9) . . . 2_565 ?
Dy1 O1 C2 C3 -157.7(5) 2_565 . . . ?
Dy1 O1 C2 C11 21.4(6) 2_565 . . . ?
Dy1 O2 C11 C2 173.1(4) . . . . ?
Dy1 O2 C11 C2 -26.4(6) 2_565 . . . ?
Dy1 O2 C11 C6 -11.0(6) . . . . ?
Dy1 O2 C11 C6 149.5(4) 2_565 . . . ?
Dy1 O2 Dy1 O1 -9.6(2) 2_565 . . 2_565 ?
Dy1 O2 Dy1 O2 0.0 2_565 . . 2_565 ?
Dy1 O2 Dy1 O3 -150.0(2) 2_565 . . . ?
Dy1 O2 Dy1 O4 144.94(18) 2_565 . . . ?
Dy1 O2 Dy1 O5 106.8(3) 2_565 . . . ?
Dy1 O2 Dy1 O6 -75.23(16) 2_565 . . . ?
Dy1 O2 Dy1 O7 -129.04(18) 2_565 . . . ?
Dy1 O2 Dy1 O8 69.90(17) 2_565 . . . ?
Dy1 O3 C6 C5 -171.2(5) . . . . ?
Dy1 O3 C6 C11 9.5(6) . . . . ?
Dy1 O4 C1 C10 -5.3(11) . . . . ?
Dy1 O4 C1 C12 174.6(5) . . . . ?
Dy1 O5 C9 C8 167.7(5) . . . . ?
Dy1 O5 C9 C10 -12.7(11) . . . . ?
Dy1 O6 C25 C24 8.6(11) . . . . ?
Dy1 O6 C25 C26 -167.5(4) . . . . ?
Dy1 O7 C23 C22 173.3(5) . . . . ?
Dy1 O7 C23 C24 -4.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_thr138-3
_database_code_depnum_ccdc_archive 'CCDC 1462824'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 F12 O16 Tb2, 2(O)'
_chemical_formula_sum            'C74 H58 F12 O18 Tb2'
_chemical_formula_weight         1781.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4870(5)
_cell_length_b                   14.2174(7)
_cell_length_c                   14.5235(7)
_cell_angle_alpha                65.286(4)
_cell_angle_beta                 78.174(4)
_cell_angle_gamma                68.383(4)
_cell_volume                     1825.41(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7150
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.5199
_cell_measurement_theta_min      3.0875
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13362
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4268  -57.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00    1.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -57.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega -100.00  -16.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -38.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   38.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -55.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   57.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  -24.00    2.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000  -90.0000 26
;
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_orient_matrix_UB_11      -0.0398483000
_diffrn_orient_matrix_UB_12      0.0560167000
_diffrn_orient_matrix_UB_13      -0.0153068000
_diffrn_orient_matrix_UB_21      0.0170912000
_diffrn_orient_matrix_UB_22      0.0063055000
_diffrn_orient_matrix_UB_23      -0.0516368000
_diffrn_orient_matrix_UB_31      -0.0585856000
_diffrn_orient_matrix_UB_32      -0.0133431000
_diffrn_orient_matrix_UB_33      -0.0006142000
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   synchrotron
_diffrn_source_type              'Bend magnet, Station 11.3.1, ALS, LBNL'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6484
_reflns_number_total             7443
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0576P)²+2.1715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1130
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C00X-H8
 1.847356 with sigma of 0.02
 Tb1-H8
 2.880939 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(C01I)=Sof(H01I)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=
 Sof(H2AA)=Sof(C30)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(C32)=
 Sof(H32)=Sof(C31)=1-FVAR(1)
 Sof(C00Z)=Sof(C010)=Sof(C015)=Sof(H015)=Sof(C37)=Sof(C36)=Sof(H36)=Sof(C01D)=
 Sof(H01D)=Sof(C01E)=Sof(H01E)=Sof(C33)=Sof(H33)=Sof(C35)=Sof(H35)=Sof(C34)=
 Sof(H34)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C19(H19), C9(H9), C18(H18), C25(H25), C6(H6), C015(H015),
 C14(H14), C7(H7), C13(H13), C11(H11), C12(H12), C36(H36), C01D(H01D),
 C01E(H01E), C33(H33), C35(H35), C34(H34), C0AA(H0AA), C01I(H01I), C1AA(H1AA),
 C2AA(H2AA), C29(H29), C28(H28), C32(H32)
5.b Idealised Me refined as rotating group:
 C00X(H00a,H00b,H00c), C15(H15a,H15b,H15c), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.39743(2) 0.484272(17) 0.633120(16) 0.03936(9) Uani 1 d . . D U
O2 O 0.5971(3) 0.4153(2) 0.5459(2) 0.0404(5) Uani 1 d . . . U
O6 O 0.5026(3) 0.6220(3) 0.6018(3) 0.0492(6) Uani 1 d A . . U
O3 O 0.6267(4) 0.3824(3) 0.7353(3) 0.0551(6) Uani 1 d . . . U
O7 O 0.3554(4) 0.5332(3) 0.7755(3) 0.0564(7) Uani 1 d A . . U
O1 O 0.8000(3) 0.3353(3) 0.4315(3) 0.0522(8) Uani 1 d . . . U
O5 O 0.1873(4) 0.4617(3) 0.7200(3) 0.0557(6) Uani 1 d . . . U
O4 O 0.4338(4) 0.2995(3) 0.7338(3) 0.0604(7) Uani 1 d . . . U
O8 O 0.2983(4) 0.4149(3) 0.5457(3) 0.0580(8) Uani 1 d . . D U
H8 H 0.353(3) 0.404(5) 0.496(3) 0.087 Uiso 1 d . . DR .
F2 F -0.0354(5) 0.3400(4) 0.8997(4) 0.1114(14) Uani 1 d . . . U
C16 C 0.7370(5) 0.3268(4) 0.6872(4) 0.0479(9) Uani 1 d . . . U
F3 F -0.0030(5) 0.4846(5) 0.8797(5) 0.143(2) Uani 1 d . . . U
C21 C 0.7159(4) 0.3484(4) 0.5876(4) 0.0399(7) Uani 1 d . . . U
C4 C 0.3699(6) 0.2377(4) 0.7940(4) 0.0531(9) Uani 1 d . . . U
F1 F -0.0799(5) 0.4723(5) 0.7631(5) 0.1343(18) Uani 1 d . . . U
F4 F 0.1792(5) 0.6323(7) 0.9020(4) 0.170(3) Uani 1 d . . . U
F6 F 0.3496(7) 0.5069(5) 0.9741(3) 0.141(2) Uani 1 d . . . U
C20 C 0.8262(4) 0.3016(4) 0.5312(4) 0.0447(8) Uani 1 d . . . U
C3 C 0.2317(7) 0.2782(5) 0.8271(5) 0.0664(13) Uani 1 d . . . U
H3 H 0.1913 0.2291 0.8774 0.080 Uiso 1 calc . . R .
C2 C 0.1554(6) 0.3842(5) 0.7894(4) 0.0552(10) Uani 1 d . . . U
F5 F 0.3402(9) 0.6654(6) 0.9319(4) 0.168(2) Uani 1 d . . . U
C26 C 0.5051(5) 0.6823(4) 0.6430(5) 0.0541(10) Uani 1 d . . . U
C17 C 0.8613(6) 0.2570(5) 0.7299(5) 0.0664(14) Uani 1 d . . . U
H17 H 0.8740 0.2427 0.7965 0.080 Uiso 1 calc . . R .
C24 C 0.3774(6) 0.6016(5) 0.7986(4) 0.0580(10) Uani 1 d . . . U
C5 C 0.4488(7) 0.1187(5) 0.8306(4) 0.0645(11) Uani 1 d . . . U
C19 C 0.9485(5) 0.2311(5) 0.5738(5) 0.0613(12) Uani 1 d . . . U
H19 H 1.0196 0.1984 0.5360 0.074 Uiso 1 calc . . R .
C9 C 0.5848(7) 0.0865(5) 0.8071(5) 0.0690(12) Uani 1 d . . . U
H9 H 0.6270 0.1396 0.7703 0.083 Uiso 1 calc . . R .
C1 C 0.0096(7) 0.4191(7) 0.8341(6) 0.0822(11) Uani 1 d . . . U
C23 C 0.3105(8) 0.6021(7) 0.9021(5) 0.0840(12) Uani 1 d A . . U
C18 C 0.9646(6) 0.2096(6) 0.6734(5) 0.0733(16) Uani 1 d . . . U
H18 H 1.0471 0.1620 0.7024 0.088 Uiso 1 calc . . R .
C00X C 0.1717(6) 0.4115(8) 0.5355(6) 0.092(3) Uani 1 d . . D U
H00A H 0.1736 0.4033 0.4728 0.138 Uiso 1 calc . . GR .
H00B H 0.1017 0.4781 0.5353 0.138 Uiso 1 calc . . GR .
H00C H 0.1522 0.3508 0.5912 0.138 Uiso 1 calc . . GR .
C25 C 0.4459(7) 0.6740(5) 0.7418(5) 0.0686(13) Uani 1 d A . . U
H25 H 0.4543 0.7200 0.7690 0.082 Uiso 1 calc . . R .
C00Z C 0.689(3) 0.896(2) 0.5432(11) 0.059(2) Uani 0.660(10) d A 1 . U
C010 C 0.5586(11) 0.7761(8) 0.5727(9) 0.0493(16) Uani 0.660(10) d A 1 . U
C15 C 0.6289(7) 0.3452(6) 0.8434(4) 0.081(2) Uani 1 d . . . U
H15A H 0.5418 0.3811 0.8702 0.122 Uiso 1 calc . . GR .
H15B H 0.7003 0.3621 0.8594 0.122 Uiso 1 calc . . GR .
H15C H 0.6460 0.2677 0.8731 0.122 Uiso 1 calc . . GR .
C10 C 0.6666(9) -0.0249(6) 0.8359(5) 0.0854(14) Uani 1 d . . . U
C6 C 0.3857(10) 0.0364(6) 0.8872(6) 0.098(2) Uani 1 d . . . U
H6 H 0.2922 0.0553 0.9059 0.117 Uiso 1 calc . . R .
C8 C 0.6018(13) -0.1041(6) 0.8893(6) 0.1051(18) Uani 1 d . . . U
C015 C 0.5452(11) 0.8196(8) 0.4649(8) 0.0562(17) Uani 0.660(10) d A 1 . U
H015 H 0.5011 0.7912 0.4385 0.067 Uiso 0.660(10) calc A 1 R .
C37 C 0.6700(10) 0.9405(8) 0.4399(8) 0.0585(19) Uani 0.660(10) d A 1 . U
C14 C 0.6795(16) -0.2168(7) 0.9170(8) 0.144(3) Uani 1 d . . . U
H14 H 0.6367 -0.2700 0.9511 0.173 Uiso 1 calc . . R .
C7 C 0.4653(13) -0.0716(6) 0.9139(7) 0.122(3) Uani 1 d . . . U
H7 H 0.4232 -0.1248 0.9508 0.146 Uiso 1 calc . . R .
C13 C 0.8140(16) -0.2452(9) 0.8936(9) 0.154(3) Uani 1 d . . . U
H13 H 0.8653 -0.3187 0.9111 0.185 Uiso 1 calc . . R .
C11 C 0.8055(10) -0.0583(7) 0.8141(8) 0.115(2) Uani 1 d . . . U
H11 H 0.8506 -0.0068 0.7789 0.139 Uiso 1 calc . . R .
C12 C 0.8780(13) -0.1671(9) 0.8438(10) 0.148(3) Uani 1 d . . . U
H12 H 0.9726 -0.1887 0.8301 0.178 Uiso 1 calc . . R .
C36 C 0.7342(14) 1.0250(10) 0.3741(12) 0.080(3) Uani 0.660(10) d A 1 . U
H36 H 0.7299 1.0529 0.3040 0.095 Uiso 0.660(10) calc A 1 R .
C01D C 0.6296(10) 0.8145(8) 0.6092(9) 0.0562(18) Uani 0.660(10) d A 1 . U
H01D H 0.6397 0.7868 0.6787 0.067 Uiso 0.660(10) calc A 1 R .
C01E C 0.5962(10) 0.9022(7) 0.4002(8) 0.0619(18) Uani 0.660(10) d A 1 . U
H01E H 0.5823 0.9325 0.3312 0.074 Uiso 0.660(10) calc A 1 R .
C33 C 0.7592(10) 0.9395(9) 0.5825(10) 0.077(2) Uani 0.660(10) d A 1 . U
H33 H 0.7684 0.9130 0.6520 0.092 Uiso 0.660(10) calc A 1 R .
C35 C 0.799(2) 1.0612(16) 0.4169(15) 0.101(4) Uani 0.660(10) d A 1 . U
H35 H 0.8352 1.1168 0.3753 0.121 Uiso 0.660(10) calc A 1 R .
C34 C 0.8129(12) 1.0203(10) 0.5174(12) 0.093(3) Uani 0.660(10) d A 1 . U
H34 H 0.8599 1.0472 0.5433 0.111 Uiso 0.660(10) calc A 1 R .
C0AA C 0.641(2) 0.9583(16) 0.3509(17) 0.072(4) Uani 0.340(10) d A 2 . U
H0AA H 0.5925 0.9483 0.3106 0.086 Uiso 0.340(10) calc A 2 R .
C01I C 0.712(3) 1.032(2) 0.309(2) 0.087(5) Uani 0.340(10) d A 2 . U
H01I H 0.7142 1.0702 0.2393 0.105 Uiso 0.340(10) calc A 2 R .
C1AA C 0.785(3) 1.052(2) 0.374(2) 0.088(6) Uani 0.340(10) d A 2 . U
H1AA H 0.8342 1.1009 0.3455 0.105 Uiso 0.340(10) calc A 2 R .
C2AA C 0.7788(19) 0.9977(17) 0.473(2) 0.080(5) Uani 0.340(10) d A 2 . U
H2AA H 0.8248 1.0112 0.5117 0.096 Uiso 0.340(10) calc A 2 R .
C30 C 0.707(6) 0.920(4) 0.525(2) 0.060(5) Uani 0.340(10) d A 2 . U
C29 C 0.708(2) 0.8602(16) 0.6237(18) 0.072(4) Uani 0.340(10) d A 2 . U
H29 H 0.7522 0.8739 0.6638 0.086 Uiso 0.340(10) calc A 2 R .
C28 C 0.649(2) 0.7822(18) 0.6689(18) 0.064(4) Uani 0.340(10) d A 2 . U
H28 H 0.6482 0.7458 0.7391 0.077 Uiso 0.340(10) calc A 2 R .
C27 C 0.5877(19) 0.7548(15) 0.6081(16) 0.049(3) Uani 0.340(10) d A 2 . U
C32 C 0.5760(18) 0.8174(14) 0.5079(18) 0.051(3) Uani 0.340(10) d A 2 . U
H32 H 0.5222 0.8072 0.4716 0.061 Uiso 0.340(10) calc A 2 R .
C31 C 0.643(2) 0.8986(17) 0.4556(16) 0.056(3) Uani 0.340(10) d A 2 . U
O9 O 0.9246(9) 0.0830(6) 1.0309(6) 0.143(3) Uani 1 d . . . U
C22 C 0.9135(6) 0.2966(5) 0.3678(5) 0.0686(16) Uani 1 d . . . U
H22A H 0.8860 0.3267 0.2996 0.103 Uiso 1 calc . . GR .
H22B H 0.9414 0.2183 0.3926 0.103 Uiso 1 calc . . GR .
H22C H 0.9890 0.3189 0.3689 0.103 Uiso 1 calc . . GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.9538(5) 2_666 ?
Tb1 O2 2.321(3) . ?
Tb1 O2 2.387(3) 2_666 ?
Tb1 O6 2.429(3) . ?
Tb1 O3 2.680(3) . ?
Tb1 O7 2.358(3) . ?
Tb1 O1 2.573(3) 2_666 ?
Tb1 O5 2.365(3) . ?
Tb1 O4 2.338(3) . ?
Tb1 O8 2.451(4) . ?
O2 Tb1 2.387(3) 2_666 ?
O2 C21 1.333(5) . ?
O6 C26 1.244(6) . ?
O3 C16 1.381(6) . ?
O3 C15 1.435(6) . ?
O7 C24 1.256(7) . ?
O1 Tb1 2.573(3) 2_666 ?
O1 C20 1.374(6) . ?
O1 C22 1.438(6) . ?
O5 C2 1.244(6) . ?
O4 C4 1.239(6) . ?
O8 H8 0.856(9) . ?
O8 C00X 1.386(7) . ?
F2 C1 1.305(8) . ?
C16 C21 1.396(7) . ?
C16 C17 1.390(7) . ?
F3 C1 1.309(9) . ?
C21 C20 1.397(6) . ?
C4 C3 1.412(8) . ?
C4 C5 1.492(8) . ?
F1 C1 1.319(10) . ?
F4 C23 1.282(9) . ?
F6 C23 1.295(9) . ?
C20 C19 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.347(8) . ?
C2 C1 1.520(8) . ?
F5 C23 1.297(9) . ?
C26 C25 1.416(8) . ?
C26 C010 1.522(12) . ?
C26 C27 1.453(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(9) . ?
C24 C23 1.525(8) . ?
C24 C25 1.360(9) . ?
C5 C9 1.345(9) . ?
C5 C6 1.424(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(9) . ?
C18 H18 0.9300 . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C25 H25 0.9300 . ?
C00Z C37 1.388(18) . ?
C00Z C01D 1.414(14) . ?
C00Z C33 1.436(14) . ?
C010 C015 1.438(14) . ?
C010 C01D 1.355(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 C8 1.396(13) . ?
C10 C11 1.369(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(12) . ?
C8 C14 1.424(11) . ?
C8 C7 1.353(14) . ?
C015 H015 0.9300 . ?
C015 C01E 1.372(13) . ?
C37 C36 1.478(16) . ?
C37 C01E 1.407(14) . ?
C14 H14 0.9300 . ?
C14 C13 1.329(19) . ?
C7 H7 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.373(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(12) . ?
C12 H12 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.34(2) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.371(17) . ?
C35 H35 0.9300 . ?
C35 C34 1.34(2) . ?
C34 H34 0.9300 . ?
C0AA H0AA 0.9300 . ?
C0AA C01I 1.37(3) . ?
C0AA C31 1.40(3) . ?
C01I H01I 0.9300 . ?
C01I C1AA 1.50(4) . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.31(4) . ?
C2AA H2AA 0.9300 . ?
C2AA C30 1.43(3) . ?
C30 C29 1.33(4) . ?
C30 C31 1.49(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.33(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.43(2) . ?
C27 C32 1.35(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.43(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
O2 Tb1 Tb1 33.41(7) . 2_666 ?
O2 Tb1 Tb1 32.37(7) 2_666 2_666 ?
O2 Tb1 O2 65.78(12) . 2_666 ?
O2 Tb1 O6 82.42(11) . . ?
O2 Tb1 O6 73.24(11) 2_666 . ?
O2 Tb1 O3 121.65(10) 2_666 . ?
O2 Tb1 O3 63.65(11) . . ?
O2 Tb1 O7 133.14(12) . . ?
O2 Tb1 O1 129.19(11) . 2_666 ?
O2 Tb1 O1 63.98(10) 2_666 2_666 ?
O2 Tb1 O5 146.57(12) . . ?
O2 Tb1 O4 82.80(12) . . ?
O2 Tb1 O8 68.77(12) 2_666 . ?
O2 Tb1 O8 82.09(11) . . ?
O6 Tb1 Tb1 75.43(8) . 2_666 ?
O6 Tb1 O3 73.15(12) . . ?
O6 Tb1 O1 76.68(12) . 2_666 ?
O6 Tb1 O8 142.01(13) . . ?
O3 Tb1 Tb1 93.22(7) . 2_666 ?
O7 Tb1 Tb1 144.95(9) . 2_666 ?
O7 Tb1 O2 133.71(12) . 2_666 ?
O7 Tb1 O6 69.88(12) . . ?
O7 Tb1 O3 72.33(12) . . ?
O7 Tb1 O1 80.91(12) . 2_666 ?
O7 Tb1 O5 70.24(13) . . ?
O7 Tb1 O8 141.28(12) . . ?
O1 Tb1 Tb1 96.10(8) 2_666 2_666 ?
O1 Tb1 O3 144.95(12) 2_666 . ?
O5 Tb1 Tb1 141.55(10) . 2_666 ?
O5 Tb1 O2 119.04(12) . 2_666 ?
O5 Tb1 O6 130.99(12) . . ?
O5 Tb1 O3 119.09(12) . . ?
O5 Tb1 O1 69.96(12) . 2_666 ?
O5 Tb1 O8 71.05(13) . . ?
O4 Tb1 Tb1 110.02(10) . 2_666 ?
O4 Tb1 O2 133.55(13) . 2_666 ?
O4 Tb1 O6 137.56(13) . . ?
O4 Tb1 O3 64.63(13) . . ?
O4 Tb1 O7 92.74(14) . . ?
O4 Tb1 O1 140.38(12) . 2_666 ?
O4 Tb1 O5 71.10(13) . . ?
O4 Tb1 O8 73.94(15) . . ?
O8 Tb1 Tb1 72.58(8) . 2_666 ?
O8 Tb1 O3 128.16(13) . . ?
O8 Tb1 O1 86.82(13) . 2_666 ?
Tb1 O2 Tb1 114.22(12) . 2_666 ?
C21 O2 Tb1 117.8(3) . 2_666 ?
C21 O2 Tb1 125.2(3) . . ?
C26 O6 Tb1 138.5(3) . . ?
C16 O3 Tb1 114.1(3) . . ?
C16 O3 C15 116.4(4) . . ?
C15 O3 Tb1 124.4(3) . . ?
C24 O7 Tb1 137.2(4) . . ?
C20 O1 Tb1 114.4(3) . 2_666 ?
C20 O1 C22 115.8(4) . . ?
C22 O1 Tb1 124.1(3) . 2_666 ?
C2 O5 Tb1 133.9(4) . . ?
C4 O4 Tb1 140.2(4) . . ?
Tb1 O8 H8 110.4(14) . . ?
C00X O8 Tb1 139.4(4) . . ?
C00X O8 H8 108.0(15) . . ?
O3 C16 C21 114.0(4) . . ?
O3 C16 C17 125.1(5) . . ?
C17 C16 C21 120.9(5) . . ?
O2 C21 C16 121.4(4) . . ?
O2 C21 C20 121.0(4) . . ?
C16 C21 C20 117.5(4) . . ?
O4 C4 C3 121.8(5) . . ?
O4 C4 C5 115.9(5) . . ?
C3 C4 C5 122.3(5) . . ?
O1 C20 C21 113.4(4) . . ?
O1 C20 C19 125.1(4) . . ?
C19 C20 C21 121.5(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.3(5) . . ?
C2 C3 H3 118.3 . . ?
O5 C2 C3 128.6(5) . . ?
O5 C2 C1 112.7(6) . . ?
C3 C2 C1 118.6(5) . . ?
O6 C26 C25 123.1(5) . . ?
O6 C26 C010 113.9(6) . . ?
O6 C26 C27 126.1(10) . . ?
C25 C26 C010 122.4(6) . . ?
C25 C26 C27 109.8(10) . . ?
C27 C26 C010 21.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
O7 C24 C23 112.5(6) . . ?
O7 C24 C25 128.1(5) . . ?
C25 C24 C23 119.3(6) . . ?
C9 C5 C4 119.3(5) . . ?
C9 C5 C6 117.9(6) . . ?
C6 C5 C4 122.8(7) . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C5 C9 H9 118.5 . . ?
C5 C9 C10 123.0(7) . . ?
C10 C9 H9 118.5 . . ?
F2 C1 F3 106.8(6) . . ?
F2 C1 F1 104.5(6) . . ?
F2 C1 C2 115.7(7) . . ?
F3 C1 F1 107.0(8) . . ?
F3 C1 C2 110.9(6) . . ?
F1 C1 C2 111.4(6) . . ?
F4 C23 F6 107.6(8) . . ?
F4 C23 F5 107.3(7) . . ?
F4 C23 C24 110.9(6) . . ?
F6 C23 F5 103.9(7) . . ?
F6 C23 C24 112.4(6) . . ?
F5 C23 C24 114.1(7) . . ?
C17 C18 C19 121.1(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
O8 C00X H00A 109.5 . . ?
O8 C00X H00B 109.5 . . ?
O8 C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.7(5) . . ?
C24 C25 H25 118.6 . . ?
C37 C00Z C01D 119.9(10) . . ?
C37 C00Z C33 119.1(11) . . ?
C01D C00Z C33 120.8(12) . . ?
C015 C010 C26 120.7(7) . . ?
C01D C010 C26 120.6(9) . . ?
C01D C010 C015 118.5(10) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C10 C9 118.1(8) . . ?
C11 C10 C9 123.3(8) . . ?
C11 C10 C8 118.6(8) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(9) . . ?
C7 C6 H6 120.5 . . ?
C10 C8 C14 119.9(11) . . ?
C7 C8 C10 118.9(7) . . ?
C7 C8 C14 121.3(11) . . ?
C010 C015 H015 119.3 . . ?
C01E C015 C010 121.4(9) . . ?
C01E C015 H015 119.3 . . ?
C00Z C37 C36 117.8(11) . . ?
C00Z C37 C01E 120.1(10) . . ?
C01E C37 C36 122.0(11) . . ?
C8 C14 H14 120.4 . . ?
C13 C14 C8 119.3(13) . . ?
C13 C14 H14 120.4 . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.2(9) . . ?
C8 C7 H7 118.4 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(10) . . ?
C12 C13 H13 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(12) . . ?
C12 C11 H11 119.9 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(13) . . ?
C11 C12 H12 119.3 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(14) . . ?
C35 C36 H36 120.4 . . ?
C00Z C01D H01D 119.5 . . ?
C010 C01D C00Z 121.0(11) . . ?
C010 C01D H01D 119.5 . . ?
C015 C01E C37 119.0(10) . . ?
C015 C01E H01E 120.5 . . ?
C37 C01E H01E 120.5 . . ?
C00Z C33 H33 120.0 . . ?
C34 C33 C00Z 120.0(13) . . ?
C34 C33 H33 120.0 . . ?
C36 C35 H35 118.6 . . ?
C36 C35 C34 122.7(13) . . ?
C34 C35 H35 118.6 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(11) . . ?
C35 C34 H34 119.5 . . ?
C01I C0AA H0AA 120.8 . . ?
C01I C0AA C31 118(2) . . ?
C31 C0AA H0AA 120.8 . . ?
C0AA C01I H01I 119.5 . . ?
C0AA C01I C1AA 121(3) . . ?
C1AA C01I H01I 119.5 . . ?
C01I C1AA H1AA 120.8 . . ?
C2AA C1AA C01I 118(2) . . ?
C2AA C1AA H1AA 120.8 . . ?
C1AA C2AA H2AA 117.3 . . ?
C1AA C2AA C30 125(2) . . ?
C30 C2AA H2AA 117.3 . . ?
C2AA C30 C31 114(2) . . ?
C29 C30 C2AA 125(2) . . ?
C29 C30 C31 120.4(18) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 C30 124.0(19) . . ?
C28 C29 H29 118.0 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119(2) . . ?
C27 C28 H28 120.4 . . ?
C28 C27 C26 127.6(18) . . ?
C32 C27 C26 111.6(13) . . ?
C32 C27 C28 119.1(17) . . ?
C27 C32 H32 118.6 . . ?
C27 C32 C31 122.9(17) . . ?
C31 C32 H32 118.6 . . ?
C0AA C31 C30 122(2) . . ?
C0AA C31 C32 123.9(18) . . ?
C32 C31 C30 113.5(19) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 Tb1 O2 C21 160.6(4) 2_666 . . . ?
Tb1 Tb1 O6 C26 177.5(5) 2_666 . . . ?
Tb1 Tb1 O3 C16 -26.6(3) 2_666 . . . ?
Tb1 Tb1 O3 C15 179.6(5) 2_666 . . . ?
Tb1 Tb1 O7 C24 13.6(6) 2_666 . . . ?
Tb1 Tb1 O5 C2 108.3(5) 2_666 . . . ?
Tb1 Tb1 O4 C4 -139.3(6) 2_666 . . . ?
Tb1 Tb1 O8 C00X -144.6(7) 2_666 . . . ?
Tb1 O2 C21 C16 149.7(4) 2_666 . . . ?
Tb1 O2 C21 C16 -10.3(6) . . . . ?
Tb1 O2 C21 C20 -27.1(5) 2_666 . . . ?
Tb1 O2 C21 C20 173.0(3) . . . . ?
Tb1 O6 C26 C25 8.0(9) . . . . ?
Tb1 O6 C26 C010 -163.6(5) . . . . ?
Tb1 O6 C26 C27 175.7(9) . . . . ?
Tb1 O3 C16 C21 10.0(5) . . . . ?
Tb1 O3 C16 C17 -171.6(5) . . . . ?
Tb1 O7 C24 C23 173.7(4) . . . . ?
Tb1 O7 C24 C25 -3.4(10) . . . . ?
Tb1 O1 C20 C21 20.6(5) 2_666 . . . ?
Tb1 O1 C20 C19 -157.9(4) 2_666 . . . ?
Tb1 O5 C2 C3 -12.9(10) . . . . ?
Tb1 O5 C2 C1 167.4(4) . . . . ?
Tb1 O4 C4 C3 -6.3(9) . . . . ?
Tb1 O4 C4 C5 174.7(4) . . . . ?
O2 Tb1 O2 Tb1 0.000(2) 2_666 . . 2_666 ?
O2 Tb1 O2 C21 160.6(4) 2_666 . . . ?
O2 Tb1 O6 C26 -149.1(5) . . . . ?
O2 Tb1 O6 C26 143.9(5) 2_666 . . . ?
O2 Tb1 O3 C16 -10.6(3) . . . . ?
O2 Tb1 O3 C16 -43.1(4) 2_666 . . . ?
O2 Tb1 O3 C15 -164.3(5) . . . . ?
O2 Tb1 O3 C15 163.2(5) 2_666 . . . ?
O2 Tb1 O7 C24 62.6(6) . . . . ?
O2 Tb1 O7 C24 -34.2(6) 2_666 . . . ?
O2 Tb1 O5 C2 139.6(5) 2_666 . . . ?
O2 Tb1 O5 C2 50.2(6) . . . . ?
O2 Tb1 O4 C4 -112.7(6) 2_666 . . . ?
O2 Tb1 O4 C4 -159.0(6) . . . . ?
O2 Tb1 O8 C00X -177.4(7) . . . . ?
O2 Tb1 O8 C00X -110.4(7) 2_666 . . . ?
O2 C21 C20 O1 2.6(6) . . . . ?
O2 C21 C20 C19 -178.9(5) . . . . ?
O6 Tb1 O2 Tb1 -74.98(14) . . . 2_666 ?
O6 Tb1 O2 C21 85.6(3) . . . . ?
O6 Tb1 O3 C16 -100.3(3) . . . . ?
O6 Tb1 O3 C15 105.9(5) . . . . ?
O6 Tb1 O7 C24 5.0(5) . . . . ?
O6 Tb1 O5 C2 -127.8(5) . . . . ?
O6 Tb1 O4 C4 130.6(6) . . . . ?
O6 Tb1 O8 C00X -110.7(7) . . . . ?
O6 C26 C25 C24 -2.2(10) . . . . ?
O6 C26 C010 C015 27.2(11) . . . . ?
O6 C26 C010 C01D -147.5(8) . . . . ?
O6 C26 C27 C28 -145.9(17) . . . . ?
O6 C26 C27 C32 49(2) . . . . ?
O3 Tb1 O2 Tb1 -149.88(18) . . . 2_666 ?
O3 Tb1 O2 C21 10.7(3) . . . . ?
O3 Tb1 O6 C26 -84.5(5) . . . . ?
O3 Tb1 O7 C24 83.0(5) . . . . ?
O3 Tb1 O5 C2 -35.2(5) . . . . ?
O3 Tb1 O4 C4 136.8(6) . . . . ?
O3 Tb1 O8 C00X 135.3(7) . . . . ?
O3 C16 C21 O2 -1.5(7) . . . . ?
O3 C16 C21 C20 175.4(4) . . . . ?
O3 C16 C17 C18 -177.7(6) . . . . ?
O7 Tb1 O2 Tb1 -128.09(16) . . . 2_666 ?
O7 Tb1 O2 C21 32.5(4) . . . . ?
O7 Tb1 O6 C26 -7.6(5) . . . . ?
O7 Tb1 O3 C16 -174.0(3) . . . . ?
O7 Tb1 O3 C15 32.2(5) . . . . ?
O7 Tb1 O5 C2 -90.6(5) . . . . ?
O7 Tb1 O4 C4 67.8(6) . . . . ?
O7 Tb1 O8 C00X 24.1(8) . . . . ?
O7 C24 C23 F4 -63.9(9) . . . . ?
O7 C24 C23 F6 56.6(9) . . . . ?
O7 C24 C23 F5 174.7(7) . . . . ?
O7 C24 C25 C26 0.1(10) . . . . ?
O1 Tb1 O2 Tb1 -9.1(2) 2_666 . . 2_666 ?
O1 Tb1 O2 C21 151.5(3) 2_666 . . . ?
O1 Tb1 O6 C26 77.5(5) 2_666 . . . ?
O1 Tb1 O3 C16 -132.0(3) 2_666 . . . ?
O1 Tb1 O3 C15 74.2(5) 2_666 . . . ?
O1 Tb1 O7 C24 -74.1(5) 2_666 . . . ?
O1 Tb1 O5 C2 -177.8(5) 2_666 . . . ?
O1 Tb1 O4 C4 -11.2(7) 2_666 . . . ?
O1 Tb1 O8 C00X -47.2(7) 2_666 . . . ?
O1 C20 C19 C18 175.6(5) . . . . ?
O5 Tb1 O2 Tb1 106.5(2) . . . 2_666 ?
O5 Tb1 O2 C21 -92.8(4) . . . . ?
O5 Tb1 O6 C26 29.7(6) . . . . ?
O5 Tb1 O3 C16 131.7(3) . . . . ?
O5 Tb1 O3 C15 -22.1(5) . . . . ?
O5 Tb1 O7 C24 -145.9(5) . . . . ?
O5 Tb1 O4 C4 -0.2(6) . . . . ?
O5 Tb1 O8 C00X 22.7(7) . . . . ?
O5 C2 C1 F2 172.9(6) . . . . ?
O5 C2 C1 F3 -65.3(9) . . . . ?
O5 C2 C1 F1 53.7(8) . . . . ?
O4 Tb1 O2 Tb1 144.91(16) . . . 2_666 ?
O4 Tb1 O2 C21 -54.5(3) . . . . ?
O4 Tb1 O6 C26 -78.6(6) . . . . ?
O4 Tb1 O3 C16 84.0(3) . . . . ?
O4 Tb1 O3 C15 -69.7(5) . . . . ?
O4 Tb1 O7 C24 145.3(5) . . . . ?
O4 Tb1 O5 C2 9.6(5) . . . . ?
O4 Tb1 O8 C00X 97.8(7) . . . . ?
O4 C4 C3 C2 6.3(10) . . . . ?
O4 C4 C5 C9 7.9(8) . . . . ?
O4 C4 C5 C6 -170.1(6) . . . . ?
O8 Tb1 O2 Tb1 70.22(15) . . . 2_666 ?
O8 Tb1 O2 C21 -129.2(3) . . . . ?
O8 Tb1 O6 C26 144.2(5) . . . . ?
O8 Tb1 O3 C16 43.7(4) . . . . ?
O8 Tb1 O3 C15 -110.1(5) . . . . ?
O8 Tb1 O7 C24 -147.2(5) . . . . ?
O8 Tb1 O5 C2 88.6(5) . . . . ?
O8 Tb1 O4 C4 -75.2(6) . . . . ?
C16 C21 C20 O1 -174.3(4) . . . . ?
C16 C21 C20 C19 4.2(7) . . . . ?
C16 C17 C18 C19 1.0(11) . . . . ?
C21 C16 C17 C18 0.6(9) . . . . ?
C21 C20 C19 C18 -2.7(9) . . . . ?
C4 C3 C2 O5 3.0(11) . . . . ?
C4 C3 C2 C1 -177.4(6) . . . . ?
C4 C5 C9 C10 -177.9(5) . . . . ?
C4 C5 C6 C7 177.1(7) . . . . ?
C20 C19 C18 C17 0.0(10) . . . . ?
C3 C4 C5 C9 -171.1(6) . . . . ?
C3 C4 C5 C6 10.9(9) . . . . ?
C3 C2 C1 F2 -6.8(10) . . . . ?
C3 C2 C1 F3 115.0(8) . . . . ?
C3 C2 C1 F1 -125.9(7) . . . . ?
C26 C010 C015 C01E -178.3(8) . . . . ?
C26 C010 C01D C00Z 175.2(18) . . . . ?
C26 C27 C32 C31 177.5(15) . . . . ?
C17 C16 C21 O2 -180.0(5) . . . . ?
C17 C16 C21 C20 -3.1(7) . . . . ?
C5 C4 C3 C2 -174.8(6) . . . . ?
C5 C9 C10 C8 1.3(10) . . . . ?
C5 C9 C10 C11 -178.6(7) . . . . ?
C5 C6 C7 C8 0.2(15) . . . . ?
C9 C5 C6 C7 -1.0(11) . . . . ?
C9 C10 C8 C14 178.2(7) . . . . ?
C9 C10 C8 C7 -2.0(12) . . . . ?
C9 C10 C11 C12 -179.8(8) . . . . ?
C23 C24 C25 C26 -176.9(6) . . . . ?
C25 C26 C010 C015 -144.5(8) . . . . ?
C25 C26 C010 C01D 40.8(12) . . . . ?
C25 C26 C27 C28 23(2) . . . . ?
C25 C26 C27 C32 -141.9(15) . . . . ?
C25 C24 C23 F4 113.5(8) . . . . ?
C25 C24 C23 F6 -126.0(8) . . . . ?
C25 C24 C23 F5 -7.9(10) . . . . ?
C00Z C37 C36 C35 -5(3) . . . . ?
C00Z C37 C01E C015 -1(2) . . . . ?
C00Z C33 C34 C35 1(2) . . . . ?
C010 C26 C25 C24 168.7(7) . . . . ?
C010 C26 C27 C28 153(4) . . . . ?
C010 C26 C27 C32 -12(2) . . . . ?
C010 C015 C01E C37 3.7(15) . . . . ?
C15 O3 C16 C21 165.9(5) . . . . ?
C15 O3 C16 C17 -15.7(8) . . . . ?
C10 C8 C14 C13 1.6(15) . . . . ?
C10 C8 C7 C6 1.4(15) . . . . ?
C10 C11 C12 C13 1.7(16) . . . . ?
C6 C5 C9 C10 0.2(10) . . . . ?
C8 C10 C11 C12 0.3(12) . . . . ?
C8 C14 C13 C12 0.4(18) . . . . ?
C015 C010 C01D C00Z 0(2) . . . . ?
C37 C00Z C01D C010 2(3) . . . . ?
C37 C00Z C33 C34 -3(3) . . . . ?
C37 C36 C35 C34 3(3) . . . . ?
C14 C8 C7 C6 -178.8(9) . . . . ?
C14 C13 C12 C11 -2.1(19) . . . . ?
C7 C8 C14 C13 -178.2(11) . . . . ?
C11 C10 C8 C14 -1.9(12) . . . . ?
C11 C10 C8 C7 177.8(9) . . . . ?
C36 C37 C01E C015 176.7(10) . . . . ?
C36 C35 C34 C33 -1(3) . . . . ?
C01D C00Z C37 C36 -179.8(19) . . . . ?
C01D C00Z C37 C01E -2(3) . . . . ?
C01D C00Z C33 C34 -178.5(19) . . . . ?
C01D C010 C015 C01E -3.5(15) . . . . ?
C01E C37 C36 C35 177.5(15) . . . . ?
C33 C00Z C37 C36 5(3) . . . . ?
C33 C00Z C37 C01E -177.3(17) . . . . ?
C33 C00Z C01D C010 177.5(18) . . . . ?
C0AA C01I C1AA C2AA -1(4) . . . . ?
C01I C0AA C31 C30 6(4) . . . . ?
C01I C0AA C31 C32 -178(2) . . . . ?
C01I C1AA C2AA C30 0(5) . . . . ?
C1AA C2AA C30 C29 175(4) . . . . ?
C1AA C2AA C30 C31 3(6) . . . . ?
C2AA C30 C29 C28 -174(4) . . . . ?
C2AA C30 C31 C0AA -7(6) . . . . ?
C2AA C30 C31 C32 178(3) . . . . ?
C30 C29 C28 C27 4(5) . . . . ?
C29 C30 C31 C0AA -179(4) . . . . ?
C29 C30 C31 C32 5(6) . . . . ?
C29 C28 C27 C26 -172.0(17) . . . . ?
C29 C28 C27 C32 -8(3) . . . . ?
C28 C27 C32 C31 11(3) . . . . ?
C27 C26 C25 C24 -171.7(9) . . . . ?
C27 C26 C010 C015 156(4) . . . . ?
C27 C26 C010 C01D -18(2) . . . . ?
C27 C32 C31 C0AA 175(2) . . . . ?
C27 C32 C31 C30 -9(4) . . . . ?
C31 C0AA C01I C1AA -2(4) . . . . ?
C31 C30 C29 C28 -3(7) . . . . ?
C22 O1 C20 C21 175.3(4) . . . . ?
C22 O1 C20 C19 -3.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_thr-146
_database_code_depnum_ccdc_archive 'CCDC 1462822'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_audit_creation_date             2016-02-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C74 H58 F12 Gd2 O16, 2(O)'
_chemical_formula_sum            'C74 H58 F12 Gd2 O18'
_chemical_formula_weight         1777.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.5094(9)
_cell_length_b                   14.2002(10)
_cell_length_c                   14.5239(11)
_cell_angle_alpha                65.464(7)
_cell_angle_beta                 78.393(7)
_cell_angle_gamma                68.374(7)
_cell_volume                     1830.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6332
_cell_measurement_theta_min      3.0944
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull light orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15821
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.70
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   22.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00  -20.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -57.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -59.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768 -178.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -61.00   19.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   77.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00    1.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -84.0000 -111.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -30.00   24.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   38.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega  -99.00   40.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768    0.0000 -120.0000 139
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0454986000
_diffrn_orient_matrix_UB_12      0.0293672000
_diffrn_orient_matrix_UB_13      0.0293630000
_diffrn_orient_matrix_UB_21      -0.0082355000
_diffrn_orient_matrix_UB_22      -0.0494018000
_diffrn_orient_matrix_UB_23      0.0372671000
_diffrn_orient_matrix_UB_31      0.0561247000
_diffrn_orient_matrix_UB_32      -0.0074534000
_diffrn_orient_matrix_UB_33      0.0253072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7727
_reflns_number_total             9161
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0612P)²+2.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1237
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C11-C10 = C10-C9
 1.4 with sigma of 0.02
 C1A-C2A = C3A-C6A = C4AB-C3AB
 1.4 with sigma of 0.02
 C37-H8
 1.851983 with sigma of 0.02
 Gd1-H8
 2.885286 with sigma of 0.02
3. Others
 Sof(C4A)=Sof(H4A)=Sof(C0AB)=Sof(C1AB)=Sof(H1AB)=Sof(C4AB)=Sof(H4AB)=Sof(C3AB)=
 Sof(C6A)=Sof(H6A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1A)=
 Sof(C2AB)=1-FVAR(1)
 Sof(C5)=Sof(C14)=Sof(H14)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C8)=Sof(H8A)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C30(H30), C32(H32), C27(H27), C3(H3), C31(H31), C19(H19), C20(H20),
 C23(H23), C22(H22), C24(H24), C25(H25), C14(H14), C6(H6), C13(H13), C8(H8A),
 C11(H11), C10(H10), C9(H9), C4A(H4A), C1AB(H1AB), C4AB(H4AB), C6A(H6A),
 C3A(H3A), C2A(H2A), C1A(H1A)
4.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Gd1 Gd 0.39772(2) 0.484283(16) 0.633857(15) 0.03984(8) Uani 1 d . . D
O3 O 0.5978(3) 0.4145(2) 0.5461(2) 0.0393(6) Uani 1 d . . .
O4 O 0.5041(3) 0.6227(3) 0.6020(3) 0.0516(8) Uani 1 d A . .
O1 O 0.8011(3) 0.3353(3) 0.4315(3) 0.0518(8) Uani 1 d . . .
O2 O 0.6270(3) 0.3817(3) 0.7354(2) 0.0546(8) Uani 1 d . . .
O5 O 0.3556(4) 0.5347(3) 0.7762(3) 0.0586(9) Uani 1 d A . .
O8 O 0.2984(4) 0.4147(3) 0.5455(3) 0.0611(9) Uani 1 d . . D
H8 H 0.353(3) 0.403(5) 0.496(3) 0.092 Uiso 1 d . . DR
O6 O 0.1870(4) 0.4613(3) 0.7219(3) 0.0562(8) Uani 1 d . . .
O7 O 0.4340(4) 0.2984(3) 0.7348(3) 0.0619(9) Uani 1 d . . .
F6 F -0.0349(5) 0.3387(4) 0.9006(4) 0.1124(16) Uani 1 d . . .
C34 C 0.7167(4) 0.3473(3) 0.5877(3) 0.0419(9) Uani 1 d . . .
F4 F -0.0029(5) 0.4836(5) 0.8809(5) 0.142(2) Uani 1 d . . .
F5 F -0.0794(5) 0.4711(5) 0.7645(5) 0.134(2) Uani 1 d . . .
C29 C 0.8270(4) 0.3017(4) 0.5310(4) 0.0455(10) Uani 1 d . . .
C33 C 0.7375(5) 0.3259(4) 0.6873(4) 0.0499(10) Uani 1 d . . .
C17 C 0.3700(6) 0.2366(4) 0.7953(4) 0.0548(12) Uani 1 d . . .
F1 F 0.1808(5) 0.6352(7) 0.9019(4) 0.165(3) Uani 1 d . . .
F2 F 0.3499(7) 0.5096(5) 0.9742(3) 0.141(2) Uani 1 d . . .
C16 C 0.2311(7) 0.2764(5) 0.8275(4) 0.0661(15) Uani 1 d . . .
H16 H 0.1903 0.2269 0.8761 0.079 Uiso 1 calc . . R
C4 C 0.5060(5) 0.6837(4) 0.6435(4) 0.0556(12) Uani 1 d . . .
C2 C 0.3782(6) 0.6037(5) 0.7981(4) 0.0593(13) Uani 1 d . . .
C15 C 0.1556(5) 0.3828(5) 0.7909(4) 0.0553(12) Uani 1 d . . .
C30 C 0.9502(5) 0.2307(5) 0.5738(5) 0.0623(14) Uani 1 d . . .
H30 H 1.0215 0.1983 0.5359 0.075 Uiso 1 calc . . R
F3 F 0.3416(9) 0.6677(6) 0.9316(4) 0.168(3) Uani 1 d . . .
C32 C 0.8609(6) 0.2566(5) 0.7306(5) 0.0677(15) Uani 1 d . . .
H32 H 0.8732 0.2425 0.7973 0.081 Uiso 1 calc . . R
C27 C 0.5848(8) 0.0852(5) 0.8081(5) 0.0707(16) Uani 1 d . . .
H27 H 0.6272 0.1382 0.7720 0.085 Uiso 1 calc . . R
C28 C 0.9147(6) 0.2969(5) 0.3677(5) 0.0678(15) Uani 1 d . . .
H28A H 0.8878 0.3284 0.2992 0.102 Uiso 1 calc . . GR
H28B H 0.9416 0.2187 0.3912 0.102 Uiso 1 calc . . GR
H28C H 0.9904 0.3180 0.3703 0.102 Uiso 1 calc . . GR
C36 C 0.0102(7) 0.4178(7) 0.8351(6) 0.0796(19) Uani 1 d . . .
C3 C 0.4480(6) 0.6763(5) 0.7415(5) 0.0676(15) Uani 1 d A . .
H3 H 0.4572 0.7221 0.7687 0.081 Uiso 1 calc . . R
C18 C 0.4479(8) 0.1175(5) 0.8312(4) 0.0656(15) Uani 1 d . . .
C35 C 0.6288(7) 0.3451(6) 0.8432(4) 0.081(2) Uani 1 d . . .
H35A H 0.5422 0.3818 0.8694 0.122 Uiso 1 calc . . GR
H35B H 0.7007 0.3612 0.8594 0.122 Uiso 1 calc . . GR
H35C H 0.6448 0.2677 0.8730 0.122 Uiso 1 calc . . GR
C31 C 0.9655(6) 0.2087(5) 0.6736(5) 0.0751(17) Uani 1 d . . .
H31 H 1.0477 0.1609 0.7029 0.090 Uiso 1 calc . . R
C37 C 0.1717(6) 0.4103(8) 0.5366(6) 0.094(3) Uani 1 d . . D
H37A H 0.1695 0.4088 0.4715 0.141 Uiso 1 calc . . GR
H37B H 0.1007 0.4736 0.5433 0.141 Uiso 1 calc . . GR
H37C H 0.1573 0.3456 0.5889 0.141 Uiso 1 calc . . GR
C26 C 0.6649(9) -0.0258(5) 0.8369(5) 0.086(2) Uani 1 d . . .
C1 C 0.3114(8) 0.6048(7) 0.9019(5) 0.084(2) Uani 1 d A . .
C21 C 0.6018(12) -0.1057(6) 0.8888(6) 0.103(3) Uani 1 d . . .
C19 C 0.3860(10) 0.0354(6) 0.8873(6) 0.098(2) Uani 1 d . . .
H19 H 0.2931 0.0546 0.9068 0.117 Uiso 1 calc . . R
C20 C 0.4638(14) -0.0728(6) 0.9127(6) 0.122(4) Uani 1 d . . .
H20 H 0.4210 -0.1257 0.9475 0.147 Uiso 1 calc . . R
C23 C 0.8125(19) -0.2462(9) 0.8935(9) 0.164(7) Uani 1 d . . .
H23 H 0.8636 -0.3198 0.9115 0.196 Uiso 1 calc . . R
C22 C 0.6768(17) -0.2177(7) 0.9164(7) 0.149(6) Uani 1 d . . .
H22 H 0.6335 -0.2705 0.9496 0.179 Uiso 1 calc . . R
C24 C 0.8784(14) -0.1679(9) 0.8436(10) 0.152(6) Uani 1 d . . .
H24 H 0.9727 -0.1893 0.8295 0.183 Uiso 1 calc . . R
C25 C 0.8045(11) -0.0601(8) 0.8155(8) 0.122(4) Uani 1 d . . .
H25 H 0.8490 -0.0082 0.7810 0.146 Uiso 1 calc . . R
O9 O 0.0755(8) -0.0824(6) 0.9686(5) 0.137(3) Uani 1 d . . .
C5 C 0.5646(12) 0.7753(9) 0.5733(10) 0.045(2) Uani 0.678(12) d A 1 .
C14 C 0.5476(9) 0.8203(6) 0.4653(8) 0.054(2) Uani 0.678(12) d A 1 .
H14 H 0.5019 0.7922 0.4395 0.065 Uiso 0.678(12) calc A 1 R
C6 C 0.6318(9) 0.8153(8) 0.6096(9) 0.057(2) Uani 0.678(12) d A 1 .
H6 H 0.6407 0.7881 0.6791 0.068 Uiso 0.678(12) calc A 1 R
C7 C 0.690(3) 0.897(2) 0.5453(15) 0.062(5) Uani 0.678(12) d A 1 .
C12 C 0.6690(10) 0.9411(8) 0.4388(9) 0.059(3) Uani 0.678(12) d A 1 .
C13 C 0.5966(10) 0.9024(7) 0.4005(8) 0.062(2) Uani 0.678(12) d A 1 .
H13 H 0.5819 0.9321 0.3317 0.075 Uiso 0.678(12) calc A 1 R
C8 C 0.7613(10) 0.9397(9) 0.5833(10) 0.082(3) Uani 0.678(12) d A 1 .
H8A H 0.7726 0.9123 0.6525 0.098 Uiso 0.678(12) calc A 1 R
C11 C 0.7306(14) 1.0254(10) 0.3725(13) 0.087(5) Uani 0.678(12) d A 1 D
H11 H 0.7230 1.0547 0.3027 0.105 Uiso 0.678(12) calc A 1 R
C10 C 0.800(2) 1.0600(15) 0.4160(15) 0.100(6) Uani 0.678(12) d A 1 D
H10 H 0.8390 1.1132 0.3733 0.120 Uiso 0.678(12) calc A 1 R
C9 C 0.8147(12) 1.0218(11) 0.5179(13) 0.100(5) Uani 0.678(12) d A 1 D
H9 H 0.8602 1.0505 0.5429 0.120 Uiso 0.678(12) calc A 1 R
C4A C 0.5788(19) 0.8116(19) 0.514(2) 0.051(5) Uani 0.322(12) d A 2 .
H4A H 0.5321 0.7952 0.4776 0.061 Uiso 0.322(12) calc A 2 R
C0AB C 0.581(3) 0.757(2) 0.6149(18) 0.052(6) Uani 0.322(12) d A 2 .
C1AB C 0.648(2) 0.7822(19) 0.6711(18) 0.061(5) Uani 0.322(12) d A 2 .
H1AB H 0.6495 0.7455 0.7410 0.074 Uiso 0.322(12) calc A 2 R
C4AB C 0.712(2) 0.8588(18) 0.6254(18) 0.072(6) Uani 0.322(12) d A 2 D
H4AB H 0.7599 0.8716 0.6640 0.086 Uiso 0.322(12) calc A 2 R
C3AB C 0.707(5) 0.919(3) 0.521(2) 0.057(10) Uani 0.322(12) d A 2 D
C6A C 0.640(2) 0.9578(16) 0.3507(16) 0.067(6) Uani 0.322(12) d A 2 D
H6A H 0.5875 0.9480 0.3129 0.080 Uiso 0.322(12) calc A 2 R
C3A C 0.711(3) 1.033(2) 0.302(3) 0.101(10) Uani 0.322(12) d A 2 D
H3A H 0.7162 1.0666 0.2320 0.121 Uiso 0.322(12) calc A 2 R
C2A C 0.778(4) 1.056(2) 0.370(2) 0.078(9) Uani 0.322(12) d A 2 D
H2A H 0.8182 1.1108 0.3405 0.094 Uiso 0.322(12) calc A 2 R
C1A C 0.782(2) 0.9982(17) 0.474(2) 0.081(8) Uani 0.322(12) d A 2 D
H1A H 0.8313 1.0095 0.5125 0.097 Uiso 0.322(12) calc A 2 R
C2AB C 0.6453(18) 0.8948(17) 0.4586(18) 0.054(5) Uani 0.322(12) d A 2 .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9802(5) 2_666 ?
Gd1 O3 2.338(3) . ?
Gd1 O3 2.404(3) 2_666 ?
Gd1 O4 2.446(3) . ?
Gd1 O1 2.581(3) 2_666 ?
Gd1 O2 2.676(3) . ?
Gd1 O5 2.368(3) . ?
Gd1 O8 2.462(4) . ?
Gd1 O6 2.386(3) . ?
Gd1 O7 2.352(3) . ?
O3 Gd1 2.404(3) 2_666 ?
O3 C34 1.335(5) . ?
O4 C4 1.250(6) . ?
O1 Gd1 2.581(3) 2_666 ?
O1 C29 1.372(6) . ?
O1 C28 1.441(6) . ?
O2 C33 1.386(6) . ?
O2 C35 1.432(6) . ?
O5 C2 1.257(7) . ?
O8 H8 0.853(9) . ?
O8 C37 1.389(7) . ?
O6 C15 1.252(6) . ?
O7 C17 1.246(6) . ?
F6 C36 1.310(8) . ?
C34 C29 1.396(6) . ?
C34 C33 1.394(7) . ?
F4 C36 1.311(9) . ?
F5 C36 1.315(9) . ?
C29 C30 1.386(7) . ?
C33 C32 1.385(7) . ?
C17 C16 1.417(8) . ?
C17 C18 1.490(8) . ?
F1 C1 1.279(9) . ?
F2 C1 1.297(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.346(8) . ?
C4 C3 1.408(8) . ?
C4 C5 1.532(13) . ?
C4 C0AB 1.42(3) . ?
C2 C3 1.373(9) . ?
C2 C1 1.534(8) . ?
C15 C36 1.518(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(9) . ?
F3 C1 1.292(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(8) . ?
C27 H27 0.9300 . ?
C27 C18 1.357(9) . ?
C27 C26 1.409(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3 H3 0.9300 . ?
C18 C19 1.415(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C31 H31 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 C21 1.392(13) . ?
C26 C25 1.379(13) . ?
C21 C20 1.369(14) . ?
C21 C22 1.409(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(12) . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.34(2) . ?
C23 C24 1.39(2) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.359(12) . ?
C25 H25 0.9300 . ?
C5 C14 1.449(14) . ?
C5 C6 1.339(15) . ?
C14 H14 0.9300 . ?
C14 C13 1.359(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.41(2) . ?
C7 C12 1.44(2) . ?
C7 C8 1.42(3) . ?
C12 C13 1.386(15) . ?
C12 C11 1.464(17) . ?
C13 H13 0.9300 . ?
C8 H8A 0.9300 . ?
C8 C9 1.386(17) . ?
C11 H11 0.9300 . ?
C11 C10 1.367(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.369(16) . ?
C9 H9 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C0AB 1.34(3) . ?
C4A C2AB 1.46(3) . ?
C0AB C1AB 1.39(3) . ?
C1AB H1AB 0.9300 . ?
C1AB C4AB 1.35(3) . ?
C4AB H4AB 0.9300 . ?
C4AB C3AB 1.40(2) . ?
C3AB C1A 1.47(5) . ?
C3AB C2AB 1.42(6) . ?
C6A H6A 0.9300 . ?
C6A C3A 1.388(18) . ?
C6A C2AB 1.45(3) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.52(4) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.386(19) . ?
C1A H1A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 Gd1 33.44(7) . 2_666 ?
O3 Gd1 Gd1 32.40(6) 2_666 2_666 ?
O3 Gd1 O3 65.85(11) . 2_666 ?
O3 Gd1 O4 82.20(11) . . ?
O3 Gd1 O4 73.10(11) 2_666 . ?
O3 Gd1 O1 129.11(10) . 2_666 ?
O3 Gd1 O1 63.75(10) 2_666 2_666 ?
O3 Gd1 O2 63.47(10) . . ?
O3 Gd1 O2 121.65(10) 2_666 . ?
O3 Gd1 O5 133.34(11) . . ?
O3 Gd1 O8 81.92(11) . . ?
O3 Gd1 O8 68.62(12) 2_666 . ?
O3 Gd1 O6 146.56(11) . . ?
O3 Gd1 O7 82.89(11) . . ?
O4 Gd1 Gd1 75.21(8) . 2_666 ?
O4 Gd1 O1 77.21(11) . 2_666 ?
O4 Gd1 O2 73.28(12) . . ?
O4 Gd1 O8 141.72(12) . . ?
O1 Gd1 Gd1 95.93(7) 2_666 2_666 ?
O1 Gd1 O2 145.69(11) 2_666 . ?
O2 Gd1 Gd1 93.13(7) . 2_666 ?
O5 Gd1 Gd1 144.83(9) . 2_666 ?
O5 Gd1 O3 133.33(12) . 2_666 ?
O5 Gd1 O4 69.93(12) . . ?
O5 Gd1 O1 80.94(12) . 2_666 ?
O5 Gd1 O2 72.84(12) . . ?
O5 Gd1 O8 141.46(12) . . ?
O5 Gd1 O6 70.10(13) . . ?
O8 Gd1 Gd1 72.38(8) . 2_666 ?
O8 Gd1 O1 86.36(13) . 2_666 ?
O8 Gd1 O2 127.86(13) . . ?
O6 Gd1 Gd1 141.71(9) . 2_666 ?
O6 Gd1 O3 119.21(11) . 2_666 ?
O6 Gd1 O4 131.22(12) . . ?
O6 Gd1 O1 69.95(11) . 2_666 ?
O6 Gd1 O2 118.91(12) . . ?
O6 Gd1 O8 71.37(12) . . ?
O7 Gd1 Gd1 110.10(10) . 2_666 ?
O7 Gd1 O3 133.58(12) . 2_666 ?
O7 Gd1 O4 137.67(13) . . ?
O7 Gd1 O1 139.97(12) . 2_666 ?
O7 Gd1 O2 64.60(13) . . ?
O7 Gd1 O5 93.09(14) . . ?
O7 Gd1 O8 73.92(15) . . ?
O7 Gd1 O6 70.83(12) . . ?
Gd1 O3 Gd1 114.15(11) . 2_666 ?
C34 O3 Gd1 125.2(3) . . ?
C34 O3 Gd1 117.9(3) . 2_666 ?
C4 O4 Gd1 138.1(3) . . ?
C29 O1 Gd1 114.6(3) . 2_666 ?
C29 O1 C28 115.9(4) . . ?
C28 O1 Gd1 123.9(3) . 2_666 ?
C33 O2 Gd1 114.5(3) . . ?
C33 O2 C35 116.6(4) . . ?
C35 O2 Gd1 123.9(3) . . ?
C2 O5 Gd1 136.7(4) . . ?
Gd1 O8 H8 110.1(14) . . ?
C37 O8 Gd1 139.0(4) . . ?
C37 O8 H8 109.0(15) . . ?
C15 O6 Gd1 133.8(3) . . ?
C17 O7 Gd1 140.2(4) . . ?
O3 C34 C29 121.0(4) . . ?
O3 C34 C33 121.1(4) . . ?
C33 C34 C29 117.8(4) . . ?
O1 C29 C34 113.7(4) . . ?
O1 C29 C30 124.9(4) . . ?
C30 C29 C34 121.5(5) . . ?
O2 C33 C34 114.1(4) . . ?
C32 C33 O2 124.6(5) . . ?
C32 C33 C34 121.3(5) . . ?
O7 C17 C16 122.3(5) . . ?
O7 C17 C18 116.0(5) . . ?
C16 C17 C18 121.7(5) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 C17 122.9(5) . . ?
C15 C16 H16 118.5 . . ?
O4 C4 C3 123.7(5) . . ?
O4 C4 C5 113.4(6) . . ?
O4 C4 C0AB 130.0(11) . . ?
C3 C4 C5 122.7(6) . . ?
C3 C4 C0AB 105.5(10) . . ?
C0AB C4 C5 22.5(7) . . ?
O5 C2 C3 128.9(5) . . ?
O5 C2 C1 111.9(6) . . ?
C3 C2 C1 119.1(6) . . ?
O6 C15 C16 129.1(5) . . ?
O6 C15 C36 112.2(5) . . ?
C16 C15 C36 118.7(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 H30 120.5 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.2(5) . . ?
C31 C32 H32 120.4 . . ?
C18 C27 H27 118.9 . . ?
C18 C27 C26 122.2(7) . . ?
C26 C27 H27 118.9 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F6 C36 F4 106.5(6) . . ?
F6 C36 F5 104.4(6) . . ?
F6 C36 C15 115.8(6) . . ?
F4 C36 F5 106.7(7) . . ?
F4 C36 C15 111.1(6) . . ?
F5 C36 C15 111.9(6) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H3 118.9 . . ?
C27 C18 C17 118.8(5) . . ?
C27 C18 C19 117.8(6) . . ?
C19 C18 C17 123.4(7) . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C31 C32 121.1(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C26 C27 119.3(8) . . ?
C25 C26 C27 123.0(9) . . ?
C25 C26 C21 117.7(8) . . ?
F1 C1 F2 107.3(8) . . ?
F1 C1 C2 111.0(6) . . ?
F1 C1 F3 107.4(7) . . ?
F2 C1 C2 112.6(6) . . ?
F3 C1 F2 103.9(7) . . ?
F3 C1 C2 114.1(7) . . ?
C26 C21 C22 121.4(11) . . ?
C20 C21 C26 118.3(7) . . ?
C20 C21 C22 120.3(11) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(9) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 122.6(8) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(10) . . ?
C24 C23 H23 119.3 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(13) . . ?
C23 C22 H22 120.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(13) . . ?
C25 C24 H24 120.1 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(12) . . ?
C24 C25 H25 119.3 . . ?
C14 C5 C4 119.8(9) . . ?
C6 C5 C4 121.4(11) . . ?
C6 C5 C14 118.7(10) . . ?
C5 C14 H14 119.2 . . ?
C13 C14 C5 121.7(10) . . ?
C13 C14 H14 119.2 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(13) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C12 117.7(18) . . ?
C6 C7 C8 122.1(16) . . ?
C8 C7 C12 120.2(17) . . ?
C7 C12 C11 117.4(15) . . ?
C13 C12 C7 121.1(14) . . ?
C13 C12 C11 121.6(12) . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 C7 120.4(14) . . ?
C9 C8 H8A 119.8 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.2(15) . . ?
C10 C11 H11 120.9 . . ?
C11 C10 H10 117.7 . . ?
C11 C10 C9 124.6(16) . . ?
C9 C10 H10 117.7 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(13) . . ?
C10 C9 H9 120.4 . . ?
C0AB C4A H4A 118.3 . . ?
C0AB C4A C2AB 123(2) . . ?
C2AB C4A H4A 118.3 . . ?
C4A C0AB C4 108.5(19) . . ?
C4A C0AB C1AB 119(3) . . ?
C1AB C0AB C4 132(2) . . ?
C0AB C1AB H1AB 119.5 . . ?
C4AB C1AB C0AB 121(2) . . ?
C4AB C1AB H1AB 119.5 . . ?
C1AB C4AB H4AB 119.6 . . ?
C1AB C4AB C3AB 121(3) . . ?
C3AB C4AB H4AB 119.6 . . ?
C4AB C3AB C1A 119(4) . . ?
C4AB C3AB C2AB 121(4) . . ?
C2AB C3AB C1A 119(3) . . ?
C3A C6A H6A 119.2 . . ?
C3A C6A C2AB 122(3) . . ?
C2AB C6A H6A 119.2 . . ?
C6A C3A H3A 121.8 . . ?
C6A C3A C2A 116(3) . . ?
C2A C3A H3A 121.8 . . ?
C3A C2A H2A 118.8 . . ?
C1A C2A C3A 122(3) . . ?
C1A C2A H2A 118.8 . . ?
C3AB C1A H1A 120.7 . . ?
C2A C1A C3AB 119(3) . . ?
C2A C1A H1A 120.7 . . ?
C3AB C2AB C4A 114(2) . . ?
C3AB C2AB C6A 120(2) . . ?
C6A C2AB C4A 125(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
Gd1 Gd1 O3 C34 160.7(4) 2_666 . . . ?
Gd1 Gd1 O4 C4 176.8(5) 2_666 . . . ?
Gd1 Gd1 O2 C33 -26.4(3) 2_666 . . . ?
Gd1 Gd1 O2 C35 179.4(5) 2_666 . . . ?
Gd1 Gd1 O5 C2 12.9(6) 2_666 . . . ?
Gd1 Gd1 O8 C37 -145.8(7) 2_666 . . . ?
Gd1 Gd1 O6 C15 107.2(5) 2_666 . . . ?
Gd1 Gd1 O7 C17 -139.4(5) 2_666 . . . ?
Gd1 O3 C34 C29 173.9(3) . . . . ?
Gd1 O3 C34 C29 -26.1(5) 2_666 . . . ?
Gd1 O3 C34 C33 -10.2(6) . . . . ?
Gd1 O3 C34 C33 149.9(3) 2_666 . . . ?
Gd1 O4 C4 C3 8.7(9) . . . . ?
Gd1 O4 C4 C5 -165.4(6) . . . . ?
Gd1 O4 C4 C0AB 176.6(14) . . . . ?
Gd1 O1 C29 C34 20.9(5) 2_666 . . . ?
Gd1 O1 C29 C30 -158.2(4) 2_666 . . . ?
Gd1 O2 C33 C34 9.8(5) . . . . ?
Gd1 O2 C33 C32 -171.9(5) . . . . ?
Gd1 O5 C2 C3 -3.8(9) . . . . ?
Gd1 O5 C2 C1 174.0(4) . . . . ?
Gd1 O6 C15 C16 -12.7(9) . . . . ?
Gd1 O6 C15 C36 168.3(4) . . . . ?
Gd1 O7 C17 C16 -5.0(9) . . . . ?
Gd1 O7 C17 C18 174.4(4) . . . . ?
O3 Gd1 O3 Gd1 0.0 2_666 . . 2_666 ?
O3 Gd1 O3 C34 160.7(4) 2_666 . . . ?
O3 Gd1 O4 C4 143.2(5) 2_666 . . . ?
O3 Gd1 O4 C4 -149.8(5) . . . . ?
O3 Gd1 O2 C33 -10.4(3) . . . . ?
O3 Gd1 O2 C33 -42.7(3) 2_666 . . . ?
O3 Gd1 O2 C35 163.0(4) 2_666 . . . ?
O3 Gd1 O2 C35 -164.7(5) . . . . ?
O3 Gd1 O5 C2 -34.6(6) 2_666 . . . ?
O3 Gd1 O5 C2 62.1(5) . . . . ?
O3 Gd1 O8 C37 -111.5(7) 2_666 . . . ?
O3 Gd1 O8 C37 -178.7(7) . . . . ?
O3 Gd1 O6 C15 138.6(4) 2_666 . . . ?
O3 Gd1 O6 C15 48.9(6) . . . . ?
O3 Gd1 O7 C17 -159.2(6) . . . . ?
O3 Gd1 O7 C17 -112.7(5) 2_666 . . . ?
O3 C34 C29 O1 1.8(6) . . . . ?
O3 C34 C29 C30 -179.1(4) . . . . ?
O3 C34 C33 O2 -1.3(6) . . . . ?
O3 C34 C33 C32 -179.7(5) . . . . ?
O4 Gd1 O3 Gd1 -74.92(14) . . . 2_666 ?
O4 Gd1 O3 C34 85.8(3) . . . . ?
O4 Gd1 O2 C33 -99.9(3) . . . . ?
O4 Gd1 O2 C35 105.8(5) . . . . ?
O4 Gd1 O5 C2 5.0(5) . . . . ?
O4 Gd1 O8 C37 -112.4(7) . . . . ?
O4 Gd1 O6 C15 -128.7(4) . . . . ?
O4 Gd1 O7 C17 130.7(5) . . . . ?
O4 C4 C3 C2 -3.1(9) . . . . ?
O4 C4 C5 C14 30.9(11) . . . . ?
O4 C4 C5 C6 -149.1(8) . . . . ?
O4 C4 C0AB C4A 42(3) . . . . ?
O4 C4 C0AB C1AB -140(2) . . . . ?
O1 Gd1 O3 Gd1 -8.4(2) 2_666 . . 2_666 ?
O1 Gd1 O3 C34 152.3(3) 2_666 . . . ?
O1 Gd1 O4 C4 77.1(5) 2_666 . . . ?
O1 Gd1 O2 C33 -131.7(3) 2_666 . . . ?
O1 Gd1 O2 C35 74.1(5) 2_666 . . . ?
O1 Gd1 O5 C2 -74.6(5) 2_666 . . . ?
O1 Gd1 O8 C37 -48.4(7) 2_666 . . . ?
O1 Gd1 O6 C15 -179.4(5) 2_666 . . . ?
O1 Gd1 O7 C17 -12.1(7) 2_666 . . . ?
O1 C29 C30 C31 176.1(5) . . . . ?
O2 Gd1 O3 Gd1 -150.07(17) . . . 2_666 ?
O2 Gd1 O3 C34 10.6(3) . . . . ?
O2 Gd1 O4 C4 -85.2(5) . . . . ?
O2 Gd1 O5 C2 83.0(5) . . . . ?
O2 Gd1 O8 C37 134.3(7) . . . . ?
O2 Gd1 O6 C15 -36.0(5) . . . . ?
O2 Gd1 O7 C17 136.8(6) . . . . ?
O2 C33 C32 C31 -177.6(6) . . . . ?
O5 Gd1 O3 Gd1 -127.65(15) . . . 2_666 ?
O5 Gd1 O3 C34 33.0(4) . . . . ?
O5 Gd1 O4 C4 -7.8(5) . . . . ?
O5 Gd1 O2 C33 -173.5(3) . . . . ?
O5 Gd1 O2 C35 32.2(5) . . . . ?
O5 Gd1 O8 C37 22.2(8) . . . . ?
O5 Gd1 O6 C15 -92.0(5) . . . . ?
O5 Gd1 O7 C17 67.5(6) . . . . ?
O5 C2 C3 C4 0.8(10) . . . . ?
O5 C2 C1 F1 -64.1(9) . . . . ?
O5 C2 C1 F2 56.3(8) . . . . ?
O5 C2 C1 F3 174.3(7) . . . . ?
O8 Gd1 O3 Gd1 70.14(15) . . . 2_666 ?
O8 Gd1 O3 C34 -129.2(3) . . . . ?
O8 Gd1 O4 C4 144.0(5) . . . . ?
O8 Gd1 O2 C33 43.7(4) . . . . ?
O8 Gd1 O2 C35 -110.6(5) . . . . ?
O8 Gd1 O5 C2 -146.9(5) . . . . ?
O8 Gd1 O6 C15 87.6(5) . . . . ?
O8 Gd1 O7 C17 -75.6(6) . . . . ?
O6 Gd1 O3 Gd1 107.0(2) . . . 2_666 ?
O6 Gd1 O3 C34 -92.3(4) . . . . ?
O6 Gd1 O4 C4 28.9(6) . . . . ?
O6 Gd1 O2 C33 131.8(3) . . . . ?
O6 Gd1 O2 C35 -22.5(5) . . . . ?
O6 Gd1 O5 C2 -146.4(5) . . . . ?
O6 Gd1 O8 C37 21.7(7) . . . . ?
O6 Gd1 O7 C17 -0.2(5) . . . . ?
O6 C15 C36 F6 173.5(6) . . . . ?
O6 C15 C36 F4 -65.0(8) . . . . ?
O6 C15 C36 F5 54.1(8) . . . . ?
O7 Gd1 O3 Gd1 144.81(16) . . . 2_666 ?
O7 Gd1 O3 C34 -54.5(3) . . . . ?
O7 Gd1 O4 C4 -79.4(5) . . . . ?
O7 Gd1 O2 C33 84.4(3) . . . . ?
O7 Gd1 O2 C35 -69.9(5) . . . . ?
O7 Gd1 O5 C2 145.3(5) . . . . ?
O7 Gd1 O8 C37 96.4(7) . . . . ?
O7 Gd1 O6 C15 8.7(4) . . . . ?
O7 C17 C16 C15 4.1(9) . . . . ?
O7 C17 C18 C27 8.9(8) . . . . ?
O7 C17 C18 C19 -170.0(6) . . . . ?
C34 C29 C30 C31 -2.9(8) . . . . ?
C34 C33 C32 C31 0.6(9) . . . . ?
C29 C34 C33 O2 174.7(4) . . . . ?
C29 C34 C33 C32 -3.7(7) . . . . ?
C29 C30 C31 C32 -0.3(10) . . . . ?
C33 C34 C29 O1 -174.3(4) . . . . ?
C33 C34 C29 C30 4.9(7) . . . . ?
C33 C32 C31 C30 1.5(10) . . . . ?
C17 C16 C15 O6 4.6(10) . . . . ?
C17 C16 C15 C36 -176.4(6) . . . . ?
C17 C18 C19 C20 176.3(7) . . . . ?
C16 C17 C18 C27 -171.7(5) . . . . ?
C16 C17 C18 C19 9.4(9) . . . . ?
C16 C15 C36 F6 -5.6(10) . . . . ?
C16 C15 C36 F4 115.9(7) . . . . ?
C16 C15 C36 F5 -125.1(7) . . . . ?
C4 C5 C14 C13 179.3(8) . . . . ?
C4 C5 C6 C7 178.1(15) . . . . ?
C4 C0AB C1AB C4AB -179(2) . . . . ?
C27 C18 C19 C20 -2.6(11) . . . . ?
C27 C26 C21 C20 -2.0(11) . . . . ?
C27 C26 C21 C22 178.0(7) . . . . ?
C27 C26 C25 C24 -179.4(8) . . . . ?
C28 O1 C29 C34 175.7(4) . . . . ?
C28 O1 C29 C30 -3.4(7) . . . . ?
C3 C4 C5 C14 -143.3(8) . . . . ?
C3 C4 C5 C6 36.8(13) . . . . ?
C3 C4 C0AB C4A -148.3(17) . . . . ?
C3 C4 C0AB C1AB 30(3) . . . . ?
C3 C2 C1 F1 113.9(8) . . . . ?
C3 C2 C1 F2 -125.7(7) . . . . ?
C3 C2 C1 F3 -7.7(10) . . . . ?
C18 C17 C16 C15 -175.2(5) . . . . ?
C18 C27 C26 C21 1.6(9) . . . . ?
C18 C27 C26 C25 -178.9(7) . . . . ?
C18 C19 C20 C21 2.2(14) . . . . ?
C35 O2 C33 C34 166.1(5) . . . . ?
C35 O2 C33 C32 -15.6(8) . . . . ?
C26 C27 C18 C17 -178.2(5) . . . . ?
C26 C27 C18 C19 0.8(9) . . . . ?
C26 C21 C20 C19 0.1(14) . . . . ?
C26 C21 C22 C23 1.6(14) . . . . ?
C1 C2 C3 C4 -176.8(6) . . . . ?
C21 C26 C25 C24 0.1(12) . . . . ?
C20 C21 C22 C23 -178.4(10) . . . . ?
C23 C24 C25 C26 1.2(16) . . . . ?
C22 C21 C20 C19 -179.9(9) . . . . ?
C22 C23 C24 C25 -1.1(18) . . . . ?
C24 C23 C22 C21 -0.3(17) . . . . ?
C25 C26 C21 C20 178.5(8) . . . . ?
C25 C26 C21 C22 -1.5(12) . . . . ?
C5 C4 C3 C2 170.4(7) . . . . ?
C5 C4 C0AB C4A -5.8(19) . . . . ?
C5 C4 C0AB C1AB 172(6) . . . . ?
C5 C14 C13 C12 2.4(13) . . . . ?
C5 C6 C7 C12 3(3) . . . . ?
C5 C6 C7 C8 -179.8(16) . . . . ?
C14 C5 C6 C7 -1.8(19) . . . . ?
C6 C5 C14 C13 -0.8(14) . . . . ?
C6 C7 C12 C13 -1(3) . . . . ?
C6 C7 C12 C11 -179.3(15) . . . . ?
C6 C7 C8 C9 -178.9(16) . . . . ?
C7 C12 C13 C14 -1.4(18) . . . . ?
C7 C12 C11 C10 -2(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C12 C7 C8 C9 -1(3) . . . . ?
C12 C11 C10 C9 0(3) . . . . ?
C13 C12 C11 C10 179.5(13) . . . . ?
C8 C7 C12 C13 -178.6(15) . . . . ?
C8 C7 C12 C11 3(3) . . . . ?
C11 C12 C13 C14 176.8(9) . . . . ?
C11 C10 C9 C8 2(3) . . . . ?
C4A C0AB C1AB C4AB -1(4) . . . . ?
C0AB C4 C3 C2 -173.6(12) . . . . ?
C0AB C4 C5 C14 173(4) . . . . ?
C0AB C4 C5 C6 -7(3) . . . . ?
C0AB C4A C2AB C3AB -4(4) . . . . ?
C0AB C4A C2AB C6A -177(2) . . . . ?
C0AB C1AB C4AB C3AB 3(4) . . . . ?
C1AB C4AB C3AB C1A -178(3) . . . . ?
C1AB C4AB C3AB C2AB -6(5) . . . . ?
C4AB C3AB C1A C2A 179(3) . . . . ?
C4AB C3AB C2AB C4A 6(5) . . . . ?
C4AB C3AB C2AB C6A 180(3) . . . . ?
C6A C3A C2A C1A 6(4) . . . . ?
C3A C6A C2AB C4A -177(2) . . . . ?
C3A C6A C2AB C3AB 9(4) . . . . ?
C3A C2A C1A C3AB -6(4) . . . . ?
C1A C3AB C2AB C4A 177(3) . . . . ?
C1A C3AB C2AB C6A -8(5) . . . . ?
C2AB C4A C0AB C4 179.5(14) . . . . ?
C2AB C4A C0AB C1AB 1(4) . . . . ?
C2AB C3AB C1A C2A 7(5) . . . . ?
C2AB C6A C3A C2A -8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
