# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_m121013f1
_database_code_depnum_ccdc_archive 'CCDC 1063966'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C149 H173 Er3 F54 N18 O30'
_chemical_formula_weight         4223.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   49.977(11)
_cell_length_b                   12.631(3)
_cell_length_c                   28.671(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.550(10)
_cell_angle_gamma                90.00
_cell_volume                     17733(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    24855
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8492
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            68448
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15647
_reflns_number_gt                14978
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+191.9331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15647
_refine_ls_number_parameters     1370
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      36.497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.14266(14) 0.3232(6) 0.0807(2) 0.023(2) Uani 1 1 d . . .
Er2 Er 1.0000 0.8146(8) 0.2500 0.022(3) Uani 1 2 d S . .
F1 F 0.186(4) -0.023(16) 0.035(8) 0.05(5) Uani 0.60 1 d PDU A 1
F2 F 0.195(6) -0.01(2) 0.109(8) 0.07(6) Uani 0.60 1 d PDU A 1
F3 F 0.228(4) 0.021(19) 0.072(9) 0.05(6) Uani 0.60 1 d PDU A 1
F1' F 0.183(7) -0.03(3) 0.055(14) 0.06(10) Uani 0.40 1 d PDU A 2
F2' F 0.210(7) 0.02(3) 0.118(9) 0.05(8) Uani 0.40 1 d PDU A 2
F3' F 0.224(5) 0.02(2) 0.051(11) 0.04(7) Uani 0.40 1 d PDU A 2
F4 F 0.238(2) 0.450(9) 0.071(4) 0.05(3) Uani 1 1 d U A .
F5 F 0.240(2) 0.363(10) 0.007(4) 0.05(3) Uani 1 1 d U A .
F6 F 0.211(2) 0.490(9) 0.005(4) 0.04(3) Uani 1 1 d U A .
F7 F 0.111(5) 0.637(17) -0.030(8) 0.06(6) Uani 0.60 1 d PDU B 1
F8 F 0.116(4) 0.503(17) -0.075(7) 0.04(5) Uani 0.60 1 d PDU B 1
F9 F 0.074(5) 0.560(18) -0.068(8) 0.04(6) Uani 0.60 1 d PU B 1
F7' F 0.122(6) 0.62(2) -0.037(10) 0.04(7) Uani 0.40 1 d PDU B 2
F8' F 0.106(6) 0.48(2) -0.081(8) 0.03(7) Uani 0.40 1 d PDU B 2
F9' F 0.080(6) 0.59(2) -0.062(10) 0.03(7) Uani 0.40 1 d PU B 2
F10 F 0.028(5) 0.42(2) 0.038(9) 0.05(7) Uani 0.60 1 d PDU B 1
F11 F 0.044(5) 0.271(16) 0.074(9) 0.05(6) Uani 0.60 1 d PDU B 1
F12 F 0.049(5) 0.42(2) 0.111(7) 0.05(6) Uani 0.60 1 d PDU B 1
F10' F 0.029(7) 0.44(3) 0.050(13) 0.04(9) Uani 0.40 1 d PDU B 2
F11' F 0.039(6) 0.276(19) 0.053(11) 0.04(7) Uani 0.40 1 d PDU B 2
F12' F 0.050(6) 0.38(3) 0.116(9) 0.04(8) Uani 0.40 1 d PDU B 2
F13 F 0.134(3) -0.024(12) 0.166(5) 0.07(4) Uani 1 1 d U . .
F14 F 0.103(3) 0.078(11) 0.181(5) 0.06(3) Uani 1 1 d U . .
F15 F 0.138(3) 0.047(14) 0.235(6) 0.08(4) Uani 1 1 d U . .
F16 F 0.229(5) 0.20(2) 0.223(9) 0.07(6) Uani 0.60 1 d PU C 1
F17 F 0.214(6) 0.34(3) 0.247(10) 0.07(8) Uani 0.60 1 d PU C 1
F18 F 0.231(4) 0.336(16) 0.184(7) 0.04(4) Uani 0.60 1 d PU C 1
F16' F 0.218(10) 0.23(4) 0.256(18) 0.10(14) Uani 0.40 1 d PU C 2
F17' F 0.215(7) 0.39(3) 0.234(13) 0.06(9) Uani 0.40 1 d PU C 2
F18' F 0.232(13) 0.27(5) 0.20(2) 0.12(18) Uani 0.40 1 d PU C 2
C61 C 0.955(5) 0.50(2) 0.265(9) 0.04(8) Uani 0.60 1 d PDU D 3
F19 F 0.964(6) 0.40(2) 0.286(10) 0.06(9) Uani 0.60 1 d PDU D 3
F20 F 0.930(4) 0.520(16) 0.271(7) 0.05(5) Uani 0.60 1 d PDU D 3
F21 F 0.953(5) 0.480(16) 0.217(7) 0.05(5) Uani 0.60 1 d PDU D 3
C61' C 0.964(8) 0.48(2) 0.259(12) 0.04(12) Uani 0.40 1 d PDU D 4
F19' F 0.940(8) 0.49(4) 0.228(15) 0.08(12) Uani 0.40 1 d PDU D 4
F20' F 0.980(8) 0.42(4) 0.236(17) 0.10(14) Uani 0.40 1 d PDU D 4
F21' F 0.958(7) 0.41(3) 0.294(11) 0.04(9) Uani 0.40 1 d PDU D 4
F22 F 0.955(3) 0.628(11) 0.098(5) 0.06(3) Uani 1 1 d U . .
F23 F 0.979(3) 0.750(11) 0.077(5) 0.06(3) Uani 1 1 d U . .
F24 F 0.992(3) 0.590(11) 0.075(5) 0.06(3) Uani 1 1 d U . .
F25 F 0.968(9) 1.12(3) 0.138(15) 0.08(13) Uani 0.50 1 d PU E 1
F26 F 1.009(8) 1.10(3) 0.133(13) 0.06(10) Uani 0.50 1 d PU E 1
F27 F 0.998(7) 1.23(3) 0.168(13) 0.06(10) Uani 0.50 1 d PU E 1
F25' F 0.978(10) 1.08(3) 0.124(9) 0.09(14) Uani 0.50 1 d P E 2
F26' F 1.019(6) 1.13(3) 0.148(11) 0.06(9) Uani 0.50 1 d P E 2
F27' F 0.986(9) 1.23(2) 0.166(12) 0.07(11) Uani 0.50 1 d P E 2
O1 O 0.141(2) 0.485(9) 0.117(4) 0.03(2) Uani 1 1 d . . .
O2 O 0.183(3) 0.618(12) 0.264(5) 0.05(4) Uani 1 1 d . . .
O3 O 0.118(2) 0.228(9) 0.018(4) 0.03(2) Uani 1 1 d . . .
O4 O 0.134(3) -0.059(10) -0.073(5) 0.04(3) Uani 1 1 d . . .
O5 O 0.168(2) 0.167(9) 0.073(4) 0.03(3) Uani 1 1 d . . .
O6 O 0.180(2) 0.376(9) 0.050(4) 0.03(2) Uani 1 1 d . . .
O7 O 0.126(2) 0.442(9) 0.019(4) 0.03(2) Uani 1 1 d . . .
O8 O 0.096(2) 0.350(9) 0.083(4) 0.03(2) Uani 1 1 d . . .
O9 O 0.132(2) 0.202(10) 0.134(4) 0.03(3) Uani 1 1 d . . .
O10 O 0.179(2) 0.325(10) 0.146(4) 0.03(3) Uani 1 1 d . . .
O11 O 0.955(2) 0.870(9) 0.245(4) 0.03(2) Uani 1 1 d . . .
O12 O 0.879(3) 0.713(13) 0.284(5) 0.05(4) Uani 1 1 d . . .
O13 O 0.973(2) 0.662(9) 0.252(4) 0.03(3) Uani 1 1 d . D .
O14 O 0.991(2) 0.755(9) 0.172(4) 0.03(3) Uani 1 1 d . . .
O15 O 0.996(2) 0.965(9) 0.200(4) 0.03(2) Uani 1 1 d . . .
N1 N 0.157(3) 0.541(11) 0.150(5) 0.03(3) Uani 1 1 d . . .
N2 N 0.176(3) 0.604(13) 0.219(5) 0.04(4) Uani 1 1 d . . .
N3 N 0.102(5) 0.234(16) 0.292(7) 0.06(6) Uani 1 1 d . . .
N4 N 0.117(3) 0.133(11) 0.000(5) 0.03(3) Uani 1 1 d . . .
N5 N 0.125(3) -0.002(11) -0.043(5) 0.03(3) Uani 1 1 d . . .
N6 N 0.208(3) 0.338(13) -0.111(6) 0.04(4) Uani 1 1 d . . .
N7 N 0.931(3) 0.825(11) 0.241(5) 0.03(3) Uani 1 1 d . . .
N8 N 0.895(3) 0.752(12) 0.259(5) 0.03(3) Uani 1 1 d . . .
N9 N 0.966(3) 0.796(12) 0.475(5) 0.03(3) Uani 1 1 d . . .
C1 C 0.159(4) 0.528(14) 0.197(6) 0.03(4) Uani 1 1 d . . .
C2 C 0.170(4) 0.639(15) 0.137(6) 0.03(4) Uani 1 1 d . . .
C3 C 0.184(5) 0.613(19) 0.096(8) 0.05(6) Uani 1 1 d . . .
H3A H 0.1975 0.5555 0.1056 0.082 Uiso 1 1 calc R . .
H3B H 0.1942 0.6761 0.0883 0.082 Uiso 1 1 calc R . .
H3C H 0.1709 0.5918 0.0681 0.082 Uiso 1 1 calc R . .
C4 C 0.148(4) 0.720(15) 0.121(7) 0.04(4) Uani 1 1 d . . .
H4A H 0.1337 0.6885 0.0955 0.059 Uiso 1 1 calc R . .
H4B H 0.1554 0.7826 0.1084 0.059 Uiso 1 1 calc R . .
H4C H 0.1393 0.7394 0.1476 0.059 Uiso 1 1 calc R . .
C5 C 0.189(4) 0.665(16) 0.186(7) 0.04(5) Uani 1 1 d . . .
C6 C 0.218(5) 0.62(2) 0.190(10) 0.07(7) Uani 1 1 d . . .
H6A H 0.2288 0.6326 0.2226 0.104 Uiso 1 1 calc R . .
H6B H 0.2276 0.6541 0.1672 0.104 Uiso 1 1 calc R . .
H6C H 0.2173 0.5433 0.1843 0.104 Uiso 1 1 calc R . .
C7 C 0.190(6) 0.782(18) 0.199(8) 0.06(7) Uani 1 1 d . . .
H7A H 0.1720 0.8066 0.1999 0.093 Uiso 1 1 calc R . .
H7B H 0.1981 0.8228 0.1762 0.093 Uiso 1 1 calc R . .
H7C H 0.2020 0.7902 0.2311 0.093 Uiso 1 1 calc R . .
C8 C 0.144(4) 0.450(15) 0.221(6) 0.03(4) Uani 1 1 d . . .
C9 C 0.155(5) 0.416(17) 0.267(7) 0.05(5) Uani 1 1 d . . .
H9 H 0.1728 0.4421 0.2832 0.058 Uiso 1 1 calc R . .
C10 C 0.141(5) 0.345(17) 0.291(7) 0.05(6) Uani 1 1 d . . .
H10 H 0.1493 0.3238 0.3223 0.062 Uiso 1 1 calc R . .
C11 C 0.116(5) 0.304(17) 0.269(8) 0.05(6) Uani 1 1 d . . .
C12 C 0.105(4) 0.335(16) 0.221(7) 0.04(5) Uani 1 1 d . . .
H12 H 0.0884 0.3067 0.2046 0.051 Uiso 1 1 calc R . .
C13 C 0.119(4) 0.407(15) 0.199(6) 0.04(4) Uani 1 1 d . . .
H13 H 0.1116 0.4273 0.1669 0.043 Uiso 1 1 calc R . .
C14 C 0.112(8) 0.22(2) 0.342(9) 0.09(11) Uani 1 1 d . . .
H14A H 0.1305 0.1855 0.3469 0.140 Uiso 1 1 calc R . .
H14B H 0.1000 0.1655 0.3545 0.140 Uiso 1 1 calc R . .
H14C H 0.1127 0.2823 0.3599 0.140 Uiso 1 1 calc R . .
C15 C 0.074(6) 0.20(2) 0.271(11) 0.08(10) Uani 1 1 d . . .
H15A H 0.0618 0.2633 0.2673 0.117 Uiso 1 1 calc R . .
H15B H 0.0677 0.1488 0.2911 0.117 Uiso 1 1 calc R . .
H15C H 0.0738 0.1710 0.2392 0.117 Uiso 1 1 calc R . .
C16 C 0.133(3) 0.100(13) -0.031(6) 0.03(3) Uani 1 1 d . . .
C17 C 0.094(3) 0.059(14) 0.003(6) 0.03(4) Uani 1 1 d . . .
C18 C 0.069(4) 0.105(16) -0.029(7) 0.04(5) Uani 1 1 d . . .
H18A H 0.0662 0.1783 -0.0197 0.061 Uiso 1 1 calc R . .
H18B H 0.0531 0.0626 -0.0274 0.061 Uiso 1 1 calc R . .
H18C H 0.0719 0.1054 -0.0623 0.061 Uiso 1 1 calc R . .
C19 C 0.090(4) 0.055(16) 0.054(7) 0.04(5) Uani 1 1 d . . .
H19A H 0.1070 0.0342 0.0755 0.063 Uiso 1 1 calc R . .
H19B H 0.0756 0.0041 0.0566 0.063 Uiso 1 1 calc R . .
H19C H 0.0846 0.1257 0.0635 0.063 Uiso 1 1 calc R . .
C20 C 0.105(4) -0.045(14) -0.015(6) 0.03(4) Uani 1 1 d . . .
C21 C 0.122(4) -0.114(16) 0.025(7) 0.04(5) Uani 1 1 d . . .
H21A H 0.1304 -0.1717 0.0102 0.064 Uiso 1 1 calc R . .
H21B H 0.1092 -0.1445 0.0438 0.064 Uiso 1 1 calc R . .
H21C H 0.1355 -0.0712 0.0448 0.064 Uiso 1 1 calc R . .
C22 C 0.084(4) -0.111(16) -0.047(7) 0.04(5) Uani 1 1 d . . .
H22A H 0.0751 -0.0690 -0.0750 0.065 Uiso 1 1 calc R . .
H22B H 0.0695 -0.1332 -0.0298 0.065 Uiso 1 1 calc R . .
H22C H 0.0921 -0.1741 -0.0579 0.065 Uiso 1 1 calc R . .
C23 C 0.153(3) 0.161(14) -0.049(6) 0.03(3) Uani 1 1 d . . .
C24 C 0.175(3) 0.111(14) -0.065(6) 0.03(4) Uani 1 1 d . . .
H24 H 0.1772 0.0369 -0.0619 0.035 Uiso 1 1 calc R . .
C25 C 0.193(3) 0.170(15) -0.085(6) 0.03(4) Uani 1 1 d . . .
H25 H 0.2080 0.1345 -0.0947 0.039 Uiso 1 1 calc R . .
C26 C 0.191(3) 0.280(15) -0.090(6) 0.03(4) Uani 1 1 d . . .
C27 C 0.169(3) 0.329(14) -0.073(6) 0.03(4) Uani 1 1 d . . .
H27 H 0.1675 0.4042 -0.0747 0.034 Uiso 1 1 calc R . .
C28 C 0.151(3) 0.271(13) -0.053(6) 0.03(3) Uani 1 1 d . . .
H28 H 0.1367 0.3064 -0.0424 0.031 Uiso 1 1 calc R . .
C29 C 0.226(4) 0.285(18) -0.139(7) 0.04(5) Uani 1 1 d . . .
H29A H 0.2369 0.2321 -0.1194 0.065 Uiso 1 1 calc R . .
H29B H 0.2375 0.3373 -0.1503 0.065 Uiso 1 1 calc R . .
H29C H 0.2142 0.2505 -0.1667 0.065 Uiso 1 1 calc R . .
C30 C 0.204(4) 0.451(17) -0.120(7) 0.05(5) Uani 1 1 d . . .
H30A H 0.1852 0.4612 -0.1391 0.069 Uiso 1 1 calc R . .
H30B H 0.2172 0.4790 -0.1369 0.069 Uiso 1 1 calc R . .
H30C H 0.2051 0.4873 -0.0894 0.069 Uiso 1 1 calc R . .
C31 C 0.201(3) 0.039(15) 0.071(6) 0.04(5) Uani 1 1 d D . .
C32 C 0.192(3) 0.152(15) 0.065(6) 0.03(4) Uani 1 1 d . A .
C33 C 0.209(3) 0.226(15) 0.050(6) 0.03(4) Uani 1 1 d . . .
H33 H 0.2262 0.2041 0.0446 0.036 Uiso 1 1 calc R A .
C34 C 0.202(3) 0.332(14) 0.044(6) 0.03(4) Uani 1 1 d . A .
C35 C 0.223(3) 0.409(15) 0.031(6) 0.03(4) Uani 1 1 d . . .
C36 C 0.101(4) 0.542(12) -0.045(6) 0.04(4) Uani 1 1 d D . .
C37 C 0.102(4) 0.472(13) 0.000(6) 0.03(4) Uani 1 1 d . B .
C38 C 0.077(4) 0.450(14) 0.014(6) 0.03(4) Uani 1 1 d . . .
H38 H 0.0608 0.4754 -0.0050 0.036 Uiso 1 1 calc R B .
C39 C 0.077(3) 0.392(13) 0.055(6) 0.03(3) Uani 1 1 d . B .
C40 C 0.049(4) 0.374(13) 0.069(6) 0.04(4) Uani 1 1 d D . .
C41 C 0.130(5) 0.065(18) 0.188(7) 0.05(5) Uani 1 1 d . . .
C42 C 0.145(4) 0.159(15) 0.171(7) 0.04(4) Uani 1 1 d . . .
C43 C 0.171(4) 0.183(17) 0.196(7) 0.04(5) Uani 1 1 d . . .
H43 H 0.1787 0.1433 0.2232 0.052 Uiso 1 1 calc R . .
C44 C 0.186(4) 0.266(16) 0.181(7) 0.04(4) Uani 1 1 d . C .
C45 C 0.215(5) 0.29(2) 0.211(8) 0.06(7) Uani 1 1 d . . .
C46 C 0.921(3) 0.788(14) 0.277(6) 0.03(3) Uani 1 1 d . . .
C47 C 0.911(3) 0.827(15) 0.194(6) 0.03(4) Uani 1 1 d . . .
C48 C 0.925(4) 0.78(2) 0.156(7) 0.05(5) Uani 1 1 d . . .
H48A H 0.9398 0.8238 0.1515 0.070 Uiso 1 1 calc R . .
H48B H 0.9115 0.7712 0.1264 0.070 Uiso 1 1 calc R . .
H48C H 0.9320 0.7079 0.1669 0.070 Uiso 1 1 calc R . .
C49 C 0.904(4) 0.942(17) 0.183(8) 0.05(5) Uani 1 1 d . . .
H49A H 0.8961 0.9726 0.2088 0.073 Uiso 1 1 calc R . .
H49B H 0.8906 0.9467 0.1530 0.073 Uiso 1 1 calc R . .
H49C H 0.9205 0.9805 0.1803 0.073 Uiso 1 1 calc R . .
C50 C 0.887(3) 0.758(14) 0.206(6) 0.03(4) Uani 1 1 d . . .
C51 C 0.859(4) 0.809(17) 0.192(7) 0.04(4) Uani 1 1 d . . .
H51A H 0.8452 0.7623 0.2023 0.057 Uiso 1 1 calc R . .
H51B H 0.8543 0.8190 0.1579 0.057 Uiso 1 1 calc R . .
H51C H 0.8590 0.8771 0.2085 0.057 Uiso 1 1 calc R . .
C52 C 0.886(5) 0.644(16) 0.188(7) 0.04(5) Uani 1 1 d . . .
H52A H 0.9033 0.6091 0.1992 0.067 Uiso 1 1 calc R . .
H52B H 0.8814 0.6436 0.1531 0.067 Uiso 1 1 calc R . .
H52C H 0.8714 0.6052 0.2001 0.067 Uiso 1 1 calc R . .
C53 C 0.933(3) 0.789(13) 0.328(6) 0.02(3) Uani 1 1 d . . .
C54 C 0.928(3) 0.708(14) 0.358(6) 0.03(4) Uani 1 1 d . . .
H54 H 0.9159 0.6510 0.3449 0.035 Uiso 1 1 calc R . .
C55 C 0.939(3) 0.709(14) 0.406(6) 0.03(4) Uani 1 1 d . . .
H55 H 0.9346 0.6531 0.4255 0.036 Uiso 1 1 calc R . .
C56 C 0.956(3) 0.792(14) 0.426(6) 0.03(4) Uani 1 1 d . . .
C57 C 0.962(3) 0.873(14) 0.396(6) 0.03(4) Uani 1 1 d . . .
H57 H 0.9734 0.9295 0.4083 0.033 Uiso 1 1 calc R . .
C58 C 0.951(3) 0.870(14) 0.348(6) 0.03(4) Uani 1 1 d . . .
H58 H 0.9551 0.9245 0.3277 0.032 Uiso 1 1 calc R . .
C59 C 0.986(4) 0.877(16) 0.494(7) 0.04(4) Uani 1 1 d . . .
H59A H 1.0032 0.8634 0.4836 0.059 Uiso 1 1 calc R . .
H59B H 0.9892 0.8752 0.5289 0.059 Uiso 1 1 calc R . .
H59C H 0.9789 0.9465 0.4827 0.059 Uiso 1 1 calc R . .
C60 C 0.965(4) 0.701(15) 0.504(7) 0.04(4) Uani 1 1 d . . .
H60A H 0.9461 0.6797 0.5009 0.056 Uiso 1 1 calc R . .
H60B H 0.9732 0.7170 0.5368 0.056 Uiso 1 1 calc R . .
H60C H 0.9754 0.6442 0.4921 0.056 Uiso 1 1 calc R . .
C62 C 0.975(3) 0.587(13) 0.281(6) 0.03(4) Uani 1 1 d D . .
C64 C 0.980(4) 0.659(15) 0.100(7) 0.04(4) Uani 1 1 d . . .
C65 C 0.995(3) 0.669(14) 0.152(6) 0.03(4) Uani 1 1 d . . .
C66 C 1.011(4) 0.584(15) 0.172(7) 0.03(4) Uani 1 1 d . . .
H66 H 1.0117 0.5217 0.1541 0.041 Uiso 1 1 calc R . .
C67 C 0.994(4) 1.129(16) 0.162(7) 0.04(5) Uani 1 1 d . . .
C68 C 0.997(3) 1.063(13) 0.207(6) 0.03(4) Uani 1 1 d . E .
C69 C 1.0000 1.12(2) 0.2500 0.03(6) Uani 1 2 d S . .
H69 H 1.0000 1.1929 0.2500 0.042 Uiso 1 2 calc SR E .
C70 C 0.206(8) 0.00(3) 0.304(12) 0.10(11) Uani 1 1 d DU . .
C71 C 0.195(8) 0.09(3) 0.331(16) 0.14(13) Uani 1 1 d DU F .
C72 C 0.218(8) 0.15(3) 0.365(15) 0.14(12) Uani 1 1 d DU . .
C73 C 0.205(13) 0.23(5) 0.392(19) 0.13(13) Uani 0.50 1 d PDU F 1
C74 C 0.226(12) 0.26(7) 0.44(2) 0.14(13) Uani 0.50 1 d PDU F 1
C75 C 0.194(13) 0.26(6) 0.47(2) 0.11(14) Uani 0.50 1 d PDU F 1
C76 C 0.169(14) 0.33(5) 0.45(3) 0.10(19) Uani 0.50 1 d PDU F 1
C73' C 0.21(2) 0.24(5) 0.39(3) 0.13(13) Uani 0.50 1 d PDU F 2
C74' C 0.202(18) 0.18(7) 0.43(3) 0.12(13) Uani 0.50 1 d PDU F 2
C75' C 0.215(18) 0.23(8) 0.48(3) 0.13(14) Uani 0.50 1 d PDU F 2
C76' C 0.244(18) 0.25(9) 0.47(3) 0.15(17) Uani 0.50 1 d PDU . 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
Er1 O1 2.29(11) . ?
Er1 O3 2.30(11) . ?
Er1 O6 2.30(11) . ?
Er1 O9 2.31(12) . ?
Er1 O10 2.35(12) . ?
Er1 O8 2.36(11) . ?
Er1 O7 2.36(11) . ?
Er1 O5 2.38(12) . ?
Er2 O14 2.32(11) . ?
Er2 O14 2.32(11) 2_755 ?
Er2 O11 2.33(11) 2_755 ?
Er2 O11 2.33(11) . ?
Er2 O15 2.36(11) 2_755 ?
Er2 O15 2.36(11) . ?
Er2 O13 2.36(11) 2_755 ?
Er2 O13 2.36(11) . ?
F1 C31 1.4(2) . ?
F2 C31 1.3(2) . ?
F3 C31 1.3(2) . ?
F1' C31 1.3(3) . ?
F2' C31 1.4(3) . ?
F3' C31 1.4(2) . ?
F4 C35 1.3(2) . ?
F5 C35 1.3(2) . ?
F6 C35 1.3(2) . ?
F7 C36 1.3(2) . ?
F8 C36 1.33(18) . ?
F9 C36 1.4(3) . ?
F7' C36 1.4(3) . ?
F8' C36 1.4(2) . ?
F9' C36 1.2(3) . ?
F10 C40 1.4(3) . ?
F11 C40 1.3(2) . ?
F12 C40 1.4(2) . ?
F10' C40 1.3(3) . ?
F11' C40 1.4(2) . ?
F12' C40 1.3(3) . ?
F13 C41 1.3(3) . ?
F14 C41 1.3(3) . ?
F15 C41 1.3(2) . ?
F16 C45 1.4(3) . ?
F17 C45 1.2(4) . ?
F18 C45 1.4(3) . ?
F16' C45 1.4(5) . ?
F17' C45 1.4(4) . ?
F18' C45 1.1(6) . ?
C61 F20 1.3(3) . ?
C61 F21 1.4(3) . ?
C61 F19 1.4(3) . ?
C61 C62 1.5(3) . ?
C61' F19' 1.4(3) . ?
C61' F20' 1.4(3) . ?
C61' F21' 1.4(3) . ?
C61' C62 1.6(3) . ?
F22 C64 1.3(2) . ?
F23 C64 1.3(2) . ?
F24 C64 1.3(2) . ?
F25 C67 1.3(5) . ?
F26 C67 1.2(4) . ?
F27 C67 1.3(4) . ?
F25' C67 1.3(3) . ?
F26' C67 1.4(3) . ?
F27' C67 1.3(3) . ?
O1 N1 1.31(17) . ?
O2 N2 1.29(19) . ?
O3 N4 1.31(17) . ?
O4 N5 1.28(18) . ?
O5 C32 1.3(2) . ?
O6 C34 1.3(2) . ?
O7 C37 1.3(2) . ?
O8 C39 1.3(2) . ?
O9 C42 1.3(2) . ?
O10 C44 1.2(2) . ?
O11 N7 1.31(17) . ?
O12 N8 1.28(18) . ?
O13 C62 1.3(2) . ?
O14 C65 1.3(2) . ?
O15 C68 1.3(2) . ?
N1 C1 1.3(2) . ?
N1 C2 1.5(2) . ?
N2 C1 1.4(2) . ?
N2 C5 1.5(3) . ?
N3 C11 1.4(3) . ?
N3 C15 1.5(4) . ?
N3 C14 1.5(3) . ?
N4 C16 1.3(2) . ?
N4 C17 1.5(2) . ?
N5 C16 1.4(2) . ?
N5 C20 1.5(2) . ?
N6 C26 1.4(2) . ?
N6 C29 1.4(2) . ?
N6 C30 1.5(3) . ?
N7 C46 1.3(2) . ?
N7 C47 1.5(2) . ?
N8 C46 1.4(2) . ?
N8 C50 1.5(2) . ?
N9 C56 1.4(2) . ?
N9 C59 1.5(2) . ?
N9 C60 1.5(2) . ?
C1 C8 1.5(3) . ?
C2 C4 1.5(3) . ?
C2 C3 1.5(2) . ?
C2 C5 1.6(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.5(3) . ?
C5 C6 1.5(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.4(3) . ?
C8 C9 1.4(3) . ?
C9 C10 1.4(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.4(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.4(3) . ?
C12 C13 1.4(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.5(2) . ?
C17 C19 1.5(2) . ?
C17 C18 1.5(2) . ?
C17 C20 1.6(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.5(2) . ?
C20 C21 1.5(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.4(2) . ?
C23 C24 1.4(2) . ?
C24 C25 1.4(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.4(2) . ?
C27 C28 1.4(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.5(3) . ?
C32 C33 1.4(3) . ?
C33 C34 1.4(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.5(2) . ?
C36 C37 1.5(2) . ?
C37 C38 1.4(2) . ?
C38 C39 1.4(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.5(2) . ?
C41 C42 1.5(3) . ?
C42 C43 1.4(3) . ?
C43 C44 1.4(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.5(3) . ?
C46 C53 1.4(2) . ?
C47 C49 1.5(3) . ?
C47 C48 1.5(3) . ?
C47 C50 1.6(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.5(2) . ?
C50 C52 1.5(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.4(2) . ?
C53 C54 1.4(2) . ?
C54 C55 1.4(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.4(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.4(2) . ?
C57 C58 1.4(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C66 1.4(3) 2_755 ?
C64 C65 1.5(3) . ?
C65 C66 1.4(3) . ?
C66 C62 1.4(3) 2_755 ?
C66 H66 0.9500 . ?
C67 C68 1.5(2) . ?
C68 C69 1.4(2) . ?
C69 C68 1.4(2) 2_755 ?
C69 H69 0.9500 . ?
C70 C71 1.5(3) . ?
C71 C72 1.5(3) . ?
C72 C73' 1.5(3) . ?
C72 C73 1.5(3) . ?
C73 C74 1.5(3) . ?
C74 C75 2.0(2) . ?
C75 C76 1.5(3) . ?
C73' C74' 1.6(3) . ?
C74' C75' 1.5(3) . ?
C75' C76' 1.5(3) . ?
C76' C76' 1.6(19) 7_556 ?

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 O3 139(4) . . ?
O1 Er1 O6 91(4) . . ?
O3 Er1 O6 102(4) . . ?
O1 Er1 O9 105(4) . . ?
O3 Er1 O9 90(4) . . ?
O6 Er1 O9 140(4) . . ?
O1 Er1 O10 74(4) . . ?
O3 Er1 O10 147(4) . . ?
O6 Er1 O10 75(4) . . ?
O9 Er1 O10 74(4) . . ?
O1 Er1 O8 75(4) . . ?
O3 Er1 O8 74(4) . . ?
O6 Er1 O8 147(4) . . ?
O9 Er1 O8 73(4) . . ?
O10 Er1 O8 126(4) . . ?
O1 Er1 O7 75(4) . . ?
O3 Er1 O7 72(4) . . ?
O6 Er1 O7 74(4) . . ?
O9 Er1 O7 146(4) . . ?
O10 Er1 O7 135(4) . . ?
O8 Er1 O7 74(4) . . ?
O1 Er1 O5 147(4) . . ?
O3 Er1 O5 73(4) . . ?
O6 Er1 O5 74(4) . . ?
O9 Er1 O5 73(4) . . ?
O10 Er1 O5 75(4) . . ?
O8 Er1 O5 132(4) . . ?
O7 Er1 O5 125(4) . . ?
O14 Er2 O14 142(6) . 2_755 ?
O14 Er2 O11 99(4) . 2_755 ?
O14 Er2 O11 92(4) 2_755 2_755 ?
O14 Er2 O11 92(4) . . ?
O14 Er2 O11 99(4) 2_755 . ?
O11 Er2 O11 145(6) 2_755 . ?
O14 Er2 O15 145(4) . 2_755 ?
O14 Er2 O15 73(4) 2_755 2_755 ?
O11 Er2 O15 76(4) 2_755 2_755 ?
O11 Er2 O15 76(4) . 2_755 ?
O14 Er2 O15 73(4) . . ?
O14 Er2 O15 145(4) 2_755 . ?
O11 Er2 O15 76(4) 2_755 . ?
O11 Er2 O15 76(4) . . ?
O15 Er2 O15 73(6) 2_755 . ?
O14 Er2 O13 74(4) . 2_755 ?
O14 Er2 O13 76(4) 2_755 2_755 ?
O11 Er2 O13 72(4) 2_755 2_755 ?
O11 Er2 O13 143(4) . 2_755 ?
O15 Er2 O13 134(4) 2_755 2_755 ?
O15 Er2 O13 128(4) . 2_755 ?
O14 Er2 O13 76(4) . . ?
O14 Er2 O13 74(4) 2_755 . ?
O11 Er2 O13 143(4) 2_755 . ?
O11 Er2 O13 72(4) . . ?
O15 Er2 O13 128(4) 2_755 . ?
O15 Er2 O13 134(4) . . ?
O13 Er2 O13 71(6) 2_755 . ?
F20 C61 F21 106(10) . . ?
F20 C61 F19 113(10) . . ?
F21 C61 F19 105(10) . . ?
F20 C61 C62 112(10) . . ?
F21 C61 C62 109(10) . . ?
F19 C61 C62 111(10) . . ?
F19' C61' F20' 106(10) . . ?
F19' C61' F21' 105(10) . . ?
F20' C61' F21' 105(10) . . ?
F19' C61' C62 111(10) . . ?
F20' C61' C62 117(10) . . ?
F21' C61' C62 111(10) . . ?
N1 O1 Er1 138(9) . . ?
N4 O3 Er1 139(9) . . ?
C32 O5 Er1 133(10) . . ?
C34 O6 Er1 135(10) . . ?
C37 O7 Er1 133(10) . . ?
C39 O8 Er1 133(10) . . ?
C42 O9 Er1 134(10) . . ?
C44 O10 Er1 133(10) . . ?
N7 O11 Er2 137(10) . . ?
C62 O13 Er2 132(10) . . ?
C65 O14 Er2 134(10) . . ?
C68 O15 Er2 135(10) . . ?
O1 N1 C1 126(10) . . ?
O1 N1 C2 119(10) . . ?
C1 N1 C2 114(10) . . ?
O2 N2 C1 125(10) . . ?
O2 N2 C5 121(10) . . ?
C1 N2 C5 113(10) . . ?
C11 N3 C15 121(10) . . ?
C11 N3 C14 118(10) . . ?
C15 N3 C14 119(10) . . ?
O3 N4 C16 126(10) . . ?
O3 N4 C17 119(10) . . ?
C16 N4 C17 114(10) . . ?
O4 N5 C16 125(10) . . ?
O4 N5 C20 122(10) . . ?
C16 N5 C20 113(10) . . ?
C26 N6 C29 120(10) . . ?
C26 N6 C30 120(10) . . ?
C29 N6 C30 117(10) . . ?
O11 N7 C46 126(10) . . ?
O11 N7 C47 120(10) . . ?
C46 N7 C47 114(10) . . ?
O12 N8 C46 125(10) . . ?
O12 N8 C50 121(10) . . ?
C46 N8 C50 114(10) . . ?
C56 N9 C59 120(10) . . ?
C56 N9 C60 119(10) . . ?
C59 N9 C60 117(10) . . ?
N1 C1 N2 107(10) . . ?
N1 C1 C8 127(10) . . ?
N2 C1 C8 126(10) . . ?
N1 C2 C4 107(10) . . ?
N1 C2 C3 109(10) . . ?
C4 C2 C3 110(10) . . ?
N1 C2 C5 100(10) . . ?
C4 C2 C5 115(10) . . ?
C3 C2 C5 115(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109(10) . . ?
N2 C5 C6 106(10) . . ?
C7 C5 C6 111(10) . . ?
N2 C5 C2 101(10) . . ?
C7 C5 C2 115(10) . . ?
C6 C5 C2 114(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118(10) . . ?
C13 C8 C1 122(10) . . ?
C9 C8 C1 121(10) . . ?
C10 C9 C8 121(10) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121(10) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N3 C11 C10 122(10) . . ?
N3 C11 C12 121(10) . . ?
C10 C11 C12 118(10) . . ?
C13 C12 C11 120(10) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 122(10) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 107(10) . . ?
N4 C16 C23 127(10) . . ?
N5 C16 C23 126(10) . . ?
N4 C17 C19 110(10) . . ?
N4 C17 C18 105(10) . . ?
C19 C17 C18 110(10) . . ?
N4 C17 C20 100(10) . . ?
C19 C17 C20 115(10) . . ?
C18 C17 C20 114(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C22 110(10) . . ?
N5 C20 C21 107(10) . . ?
C22 C20 C21 110(10) . . ?
N5 C20 C17 101(10) . . ?
C22 C20 C17 115(10) . . ?
C21 C20 C17 114(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117(10) . . ?
C28 C23 C16 121(10) . . ?
C24 C23 C16 122(10) . . ?
C25 C24 C23 121(10) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121(10) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N6 C26 C25 122(10) . . ?
N6 C26 C27 121(10) . . ?
C25 C26 C27 117(10) . . ?
C28 C27 C26 121(10) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 122(10) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1' C31 F3 121(10) . . ?
F1' C31 F2 74(10) . . ?
F3 C31 F2 106(10) . . ?
F1' C31 F2' 106(10) . . ?
F3 C31 F2' 81(10) . . ?
F2 C31 F2' 34(10) . . ?
F1' C31 F1 27(10) . . ?
F3 C31 F1 109(10) . . ?
F2 C31 F1 101(10) . . ?
F2' C31 F1 130(10) . . ?
F1' C31 F3' 108(10) . . ?
F3 C31 F3' 25(10) . . ?
F2 C31 F3' 126(10) . . ?
F2' C31 F3' 105(10) . . ?
F1 C31 F3' 88(10) . . ?
F1' C31 C32 116(10) . . ?
F3 C31 C32 117(10) . . ?
F2 C31 C32 113(10) . . ?
F2' C31 C32 108(10) . . ?
F1 C31 C32 110(10) . . ?
F3' C31 C32 113(10) . . ?
O5 C32 C33 128(10) . . ?
O5 C32 C31 114(10) . . ?
C33 C32 C31 118(10) . . ?
C34 C33 C32 121(10) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
O6 C34 C33 128(10) . . ?
O6 C34 C35 114(10) . . ?
C33 C34 C35 117(10) . . ?
F6 C35 F5 108(10) . . ?
F6 C35 F4 107(10) . . ?
F5 C35 F4 107(10) . . ?
F6 C35 C34 112(10) . . ?
F5 C35 C34 113(10) . . ?
F4 C35 C34 110(10) . . ?
F9' C36 F8 117(10) . . ?
F9' C36 F7 84(10) . . ?
F8 C36 F7 109(10) . . ?
F9' C36 F8' 105(10) . . ?
F8 C36 F8' 24(10) . . ?
F7 C36 F8' 130(10) . . ?
F9' C36 F7' 105(10) . . ?
F8 C36 F7' 82(10) . . ?
F7 C36 F7' 28(10) . . ?
F8' C36 F7' 105(10) . . ?
F9' C36 F9 22(10) . . ?
F8 C36 F9 111(10) . . ?
F7 C36 F9 105(10) . . ?
F8' C36 F9 92(10) . . ?
F7' C36 F9 126(10) . . ?
F9' C36 C37 121(10) . . ?
F8 C36 C37 113(10) . . ?
F7 C36 C37 108(10) . . ?
F8' C36 C37 108(10) . . ?
F7' C36 C37 111(10) . . ?
F9 C36 C37 111(10) . . ?
O7 C37 C38 128(10) . . ?
O7 C37 C36 114(10) . . ?
C38 C37 C36 118(10) . . ?
C39 C38 C37 121(10) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
O8 C39 C38 129(10) . . ?
O8 C39 C40 113(10) . . ?
C38 C39 C40 118(10) . . ?
F11 C40 F12' 83(10) . . ?
F11 C40 F10' 122(10) . . ?
F12' C40 F10' 106(10) . . ?
F11 C40 F10 110(10) . . ?
F12' C40 F10 121(10) . . ?
F10' C40 F10 20(10) . . ?
F11 C40 F12 107(10) . . ?
F12' C40 F12 25(10) . . ?
F10' C40 F12 87(10) . . ?
F10 C40 F12 106(10) . . ?
F11 C40 F11' 25(10) . . ?
F12' C40 F11' 106(10) . . ?
F10' C40 F11' 107(10) . . ?
F10 C40 F11' 90(10) . . ?
F12 C40 F11' 129(10) . . ?
F11 C40 C39 113(10) . . ?
F12' C40 C39 114(10) . . ?
F10' C40 C39 115(10) . . ?
F10 C40 C39 112(10) . . ?
F12 C40 C39 108(10) . . ?
F11' C40 C39 109(10) . . ?
F14 C41 F13 106(10) . . ?
F14 C41 F15 107(10) . . ?
F13 C41 F15 107(10) . . ?
F14 C41 C42 113(10) . . ?
F13 C41 C42 111(10) . . ?
F15 C41 C42 113(10) . . ?
O9 C42 C43 128(10) . . ?
O9 C42 C41 114(10) . . ?
C43 C42 C41 118(10) . . ?
C42 C43 C44 121(10) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
O10 C44 C43 128(10) . . ?
O10 C44 C45 114(10) . . ?
C43 C44 C45 118(10) . . ?
F18' C45 F17 130(10) . . ?
F18' C45 F16 59(10) . . ?
F17 C45 F16 111(10) . . ?
F18' C45 F18 41(10) . . ?
F17 C45 F18 111(10) . . ?
F16 C45 F18 99(10) . . ?
F18' C45 F17' 118(10) . . ?
F17 C45 F17' 30(10) . . ?
F16 C45 F17' 133(10) . . ?
F18 C45 F17' 86(10) . . ?
F18' C45 F16' 106(10) . . ?
F17 C45 F16' 64(10) . . ?
F16 C45 F16' 52(10) . . ?
F18 C45 F16' 136(10) . . ?
F17' C45 F16' 93(10) . . ?
F18' C45 C44 116(10) . . ?
F17 C45 C44 114(10) . . ?
F16 C45 C44 110(10) . . ?
F18 C45 C44 111(10) . . ?
F17' C45 C44 111(10) . . ?
F16' C45 C44 111(10) . . ?
N7 C46 N8 108(10) . . ?
N7 C46 C53 128(10) . . ?
N8 C46 C53 124(10) . . ?
N7 C47 C49 106(10) . . ?
N7 C47 C48 108(10) . . ?
C49 C47 C48 111(10) . . ?
N7 C47 C50 102(10) . . ?
C49 C47 C50 115(10) . . ?
C48 C47 C50 114(10) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C51 108(10) . . ?
N8 C50 C52 107(10) . . ?
C51 C50 C52 110(10) . . ?
N8 C50 C47 101(10) . . ?
C51 C50 C47 114(10) . . ?
C52 C50 C47 116(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 118(10) . . ?
C58 C53 C46 122(10) . . ?
C54 C53 C46 121(10) . . ?
C55 C54 C53 121(10) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 121(10) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
N9 C56 C55 121(10) . . ?
N9 C56 C57 121(10) . . ?
C55 C56 C57 118(10) . . ?
C58 C57 C56 121(10) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C53 122(10) . . ?
C57 C58 H58 119.2 . . ?
C53 C58 H58 119.2 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 H60A 109.5 . . ?
N9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C62 C66 129(10) . 2_755 ?
O13 C62 C61 114(10) . . ?
C66 C62 C61 117(10) 2_755 . ?
O13 C62 C61' 115(10) . . ?
C66 C62 C61' 116(10) 2_755 . ?
C61 C62 C61' 21(10) . . ?
F22 C64 F24 108(10) . . ?
F22 C64 F23 106(10) . . ?
F24 C64 F23 107(10) . . ?
F22 C64 C65 110(10) . . ?
F24 C64 C65 113(10) . . ?
F23 C64 C65 112(10) . . ?
O14 C65 C66 127(10) . . ?
O14 C65 C64 115(10) . . ?
C66 C65 C64 117(10) . . ?
C62 C66 C65 121(10) 2_755 . ?
C62 C66 H66 119.3 2_755 . ?
C65 C66 H66 119.3 . . ?
F26 C67 F27 105(10) . . ?
F26 C67 F25 107(10) . . ?
F27 C67 F25 104(10) . . ?
F26 C67 F27' 124(10) . . ?
F27 C67 F27' 27(10) . . ?
F25 C67 F27' 79(10) . . ?
F26 C67 F25' 72(10) . . ?
F27 C67 F25' 126(10) . . ?
F25 C67 F25' 38(10) . . ?
F27' C67 F25' 109(10) . . ?
F26 C67 F26' 30(10) . . ?
F27 C67 F26' 84(10) . . ?
F25 C67 F26' 134(10) . . ?
F27' C67 F26' 110(10) . . ?
F25' C67 F26' 102(10) . . ?
F26 C67 C68 116(10) . . ?
F27 C67 C68 116(10) . . ?
F25 C67 C68 109(10) . . ?
F27' C67 C68 115(10) . . ?
F25' C67 C68 113(10) . . ?
F26' C67 C68 108(10) . . ?
O15 C68 C69 128(10) . . ?
O15 C68 C67 114(10) . . ?
C69 C68 C67 118(10) . . ?
C68 C69 C68 121(10) . 2_755 ?
C68 C69 H69 119.6 . . ?
C68 C69 H69 119.6 2_755 . ?
C72 C71 C70 112(10) . . ?
C71 C72 C73' 126(10) . . ?
C71 C72 C73 110(10) . . ?
C73' C72 C73 17(10) . . ?
C72 C73 C74 109(10) . . ?
C73 C74 C75 88(10) . . ?
C76 C75 C74 117(10) . . ?
C72 C73' C74' 95(10) . . ?
C75' C74' C73' 109(10) . . ?
C74' C75' C76' 98(10) . . ?
C75' C76' C76' 90(10) . 7_556 ?

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
O3 Er1 O1 N1 -173(12) . . . . ?
O6 Er1 O1 N1 -64(14) . . . . ?
O9 Er1 O1 N1 78(14) . . . . ?
O10 Er1 O1 N1 10(14) . . . . ?
O8 Er1 O1 N1 146(15) . . . . ?
O7 Er1 O1 N1 -137(15) . . . . ?
O5 Er1 O1 N1 -4(18) . . . . ?
O1 Er1 O3 N4 -173(12) . . . . ?
O6 Er1 O3 N4 81(14) . . . . ?
O9 Er1 O3 N4 -60(14) . . . . ?
O10 Er1 O3 N4 1(18) . . . . ?
O8 Er1 O3 N4 -132(15) . . . . ?
O7 Er1 O3 N4 150(15) . . . . ?
O5 Er1 O3 N4 13(14) . . . . ?
O1 Er1 O5 C32 -54(18) . . . . ?
O3 Er1 O5 C32 119(15) . . . . ?
O6 Er1 O5 C32 11(14) . . . . ?
O9 Er1 O5 C32 -146(16) . . . . ?
O10 Er1 O5 C32 -68(15) . . . . ?
O8 Er1 O5 C32 167(14) . . . . ?
O7 Er1 O5 C32 67(16) . . . . ?
O1 Er1 O6 C34 140(14) . . . . ?
O3 Er1 O6 C34 -80(15) . . . . ?
O9 Er1 O6 C34 25(17) . . . . ?
O10 Er1 O6 C34 67(14) . . . . ?
O8 Er1 O6 C34 -158(13) . . . . ?
O7 Er1 O6 C34 -147(15) . . . . ?
O5 Er1 O6 C34 -11(14) . . . . ?
O1 Er1 O7 C37 -90(14) . . . . ?
O3 Er1 O7 C37 66(14) . . . . ?
O6 Er1 O7 C37 174(15) . . . . ?
O9 Er1 O7 C37 4(18) . . . . ?
O10 Er1 O7 C37 -137(13) . . . . ?
O8 Er1 O7 C37 -12(13) . . . . ?
O5 Er1 O7 C37 119(14) . . . . ?
O1 Er1 O8 C39 91(15) . . . . ?
O3 Er1 O8 C39 -63(14) . . . . ?
O6 Er1 O8 C39 23(18) . . . . ?
O9 Er1 O8 C39 -158(15) . . . . ?
O10 Er1 O8 C39 147(14) . . . . ?
O7 Er1 O8 C39 13(14) . . . . ?
O5 Er1 O8 C39 -111(14) . . . . ?
O1 Er1 O9 C42 -81(16) . . . . ?
O3 Er1 O9 C42 138(16) . . . . ?
O6 Er1 O9 C42 30(19) . . . . ?
O10 Er1 O9 C42 -12(16) . . . . ?
O8 Er1 O9 C42 -149(17) . . . . ?
O7 Er1 O9 C42 -165(14) . . . . ?
O5 Er1 O9 C42 66(16) . . . . ?
O1 Er1 O10 C44 124(16) . . . . ?
O3 Er1 O10 C44 -52(18) . . . . ?
O6 Er1 O10 C44 -140(16) . . . . ?
O9 Er1 O10 C44 13(15) . . . . ?
O8 Er1 O10 C44 68(16) . . . . ?
O7 Er1 O10 C44 171(14) . . . . ?
O5 Er1 O10 C44 -64(15) . . . . ?
O14 Er2 O11 N7 70(14) . . . . ?
O14 Er2 O11 N7 -74(14) 2_755 . . . ?
O11 Er2 O11 N7 179(14) 2_755 . . . ?
O15 Er2 O11 N7 -143(14) 2_755 . . . ?
O15 Er2 O11 N7 142(14) . . . . ?
O13 Er2 O11 N7 5(17) 2_755 . . . ?
O13 Er2 O11 N7 -5(13) . . . . ?
O14 Er2 O13 C62 138(15) . . . . ?
O14 Er2 O13 C62 -20(14) 2_755 . . . ?
O11 Er2 O13 C62 51(17) 2_755 . . . ?
O11 Er2 O13 C62 -126(15) . . . . ?
O15 Er2 O13 C62 -71(15) 2_755 . . . ?
O15 Er2 O13 C62 -174(13) . . . . ?
O13 Er2 O13 C62 61(14) 2_755 . . . ?
O14 Er2 O14 C65 -21(13) 2_755 . . . ?
O11 Er2 O14 C65 85(14) 2_755 . . . ?
O11 Er2 O14 C65 -128(14) . . . . ?
O15 Er2 O14 C65 164(13) 2_755 . . . ?
O15 Er2 O14 C65 157(15) . . . . ?
O13 Er2 O14 C65 17(14) 2_755 . . . ?
O13 Er2 O14 C65 -57(14) . . . . ?
O14 Er2 O15 C68 176(16) . . . . ?
O14 Er2 O15 C68 -6(18) 2_755 . . . ?
O11 Er2 O15 C68 -79(15) 2_755 . . . ?
O11 Er2 O15 C68 80(15) . . . . ?
O15 Er2 O15 C68 1(12) 2_755 . . . ?
O13 Er2 O15 C68 -132(14) 2_755 . . . ?
O13 Er2 O15 C68 127(15) . . . . ?
Er1 O1 N1 C1 -81(20) . . . . ?
Er1 O1 N1 C2 110(15) . . . . ?
Er1 O3 N4 C16 -83(20) . . . . ?
Er1 O3 N4 C17 111(15) . . . . ?
Er2 O11 N7 C46 83(20) . . . . ?
Er2 O11 N7 C47 -106(16) . . . . ?
O1 N1 C1 N2 -178(14) . . . . ?
C2 N1 C1 N2 -8(19) . . . . ?
O1 N1 C1 C8 0(27) . . . . ?
C2 N1 C1 C8 170(16) . . . . ?
O2 N2 C1 N1 179(16) . . . . ?
C5 N2 C1 N1 -7(20) . . . . ?
O2 N2 C1 C8 1(28) . . . . ?
C5 N2 C1 C8 175(16) . . . . ?
O1 N1 C2 C4 69(18) . . . . ?
C1 N1 C2 C4 -102(17) . . . . ?
O1 N1 C2 C3 -49(21) . . . . ?
C1 N1 C2 C3 140(17) . . . . ?
O1 N1 C2 C5 -171(14) . . . . ?
C1 N1 C2 C5 18(18) . . . . ?
O2 N2 C5 C7 -47(24) . . . . ?
C1 N2 C5 C7 139(17) . . . . ?
O2 N2 C5 C6 73(22) . . . . ?
C1 N2 C5 C6 -101(19) . . . . ?
O2 N2 C5 C2 -168(15) . . . . ?
C1 N2 C5 C2 18(19) . . . . ?
N1 C2 C5 N2 -19(16) . . . . ?
C4 C2 C5 N2 94(18) . . . . ?
C3 C2 C5 N2 -136(17) . . . . ?
N1 C2 C5 C7 -137(19) . . . . ?
C4 C2 C5 C7 -23(26) . . . . ?
C3 C2 C5 C7 106(23) . . . . ?
N1 C2 C5 C6 94(20) . . . . ?
C4 C2 C5 C6 -152(19) . . . . ?
C3 C2 C5 C6 -23(27) . . . . ?
N1 C1 C8 C13 -26(27) . . . . ?
N2 C1 C8 C13 152(17) . . . . ?
N1 C1 C8 C9 155(18) . . . . ?
N2 C1 C8 C9 -27(27) . . . . ?
C13 C8 C9 C10 -2(28) . . . . ?
C1 C8 C9 C10 178(17) . . . . ?
C8 C9 C10 C11 1(31) . . . . ?
C15 N3 C11 C10 173(22) . . . . ?
C14 N3 C11 C10 7(32) . . . . ?
C15 N3 C11 C12 -7(32) . . . . ?
C14 N3 C11 C12 -173(22) . . . . ?
C9 C10 C11 N3 -179(19) . . . . ?
C9 C10 C11 C12 2(30) . . . . ?
N3 C11 C12 C13 178(18) . . . . ?
C10 C11 C12 C13 -2(29) . . . . ?
C11 C12 C13 C8 1(28) . . . . ?
C9 C8 C13 C12 1(27) . . . . ?
C1 C8 C13 C12 -178(17) . . . . ?
O3 N4 C16 N5 -177(14) . . . . ?
C17 N4 C16 N5 -10(18) . . . . ?
O3 N4 C16 C23 0(26) . . . . ?
C17 N4 C16 C23 167(16) . . . . ?
O4 N5 C16 N4 178(15) . . . . ?
C20 N5 C16 N4 -7(19) . . . . ?
O4 N5 C16 C23 1(27) . . . . ?
C20 N5 C16 C23 176(15) . . . . ?
O3 N4 C17 C19 -49(20) . . . . ?
C16 N4 C17 C19 143(15) . . . . ?
O3 N4 C17 C18 70(18) . . . . ?
C16 N4 C17 C18 -98(17) . . . . ?
O3 N4 C17 C20 -171(13) . . . . ?
C16 N4 C17 C20 21(18) . . . . ?
O4 N5 C20 C22 -44(22) . . . . ?
C16 N5 C20 C22 141(16) . . . . ?
O4 N5 C20 C21 76(19) . . . . ?
C16 N5 C20 C21 -100(17) . . . . ?
O4 N5 C20 C17 -165(15) . . . . ?
C16 N5 C20 C17 19(18) . . . . ?
N4 C17 C20 N5 -22(15) . . . . ?
C19 C17 C20 N5 -140(15) . . . . ?
C18 C17 C20 N5 90(16) . . . . ?
N4 C17 C20 C22 -140(15) . . . . ?
C19 C17 C20 C22 102(19) . . . . ?
C18 C17 C20 C22 -27(21) . . . . ?
N4 C17 C20 C21 92(16) . . . . ?
C19 C17 C20 C21 -26(22) . . . . ?
C18 C17 C20 C21 -156(16) . . . . ?
N4 C16 C23 C28 -27(26) . . . . ?
N5 C16 C23 C28 150(16) . . . . ?
N4 C16 C23 C24 154(16) . . . . ?
N5 C16 C23 C24 -29(25) . . . . ?
C28 C23 C24 C25 -2(24) . . . . ?
C16 C23 C24 C25 177(15) . . . . ?
C23 C24 C25 C26 0(26) . . . . ?
C29 N6 C26 C25 15(26) . . . . ?
C30 N6 C26 C25 175(17) . . . . ?
C29 N6 C26 C27 -165(17) . . . . ?
C30 N6 C26 C27 -5(25) . . . . ?
C24 C25 C26 N6 -177(16) . . . . ?
C24 C25 C26 C27 2(25) . . . . ?
N6 C26 C27 C28 177(16) . . . . ?
C25 C26 C27 C28 -3(24) . . . . ?
C26 C27 C28 C23 1(25) . . . . ?
C24 C23 C28 C27 1(24) . . . . ?
C16 C23 C28 C27 -177(15) . . . . ?
Er1 O5 C32 C33 -9(27) . . . . ?
Er1 O5 C32 C31 171(10) . . . . ?
F1' C31 C32 O5 41(28) . . . . ?
F3 C31 C32 O5 -166(18) . . . . ?
F2 C31 C32 O5 -41(24) . . . . ?
F2' C31 C32 O5 -77(23) . . . . ?
F1 C31 C32 O5 70(21) . . . . ?
F3' C31 C32 O5 167(20) . . . . ?
F1' C31 C32 C33 -139(25) . . . . ?
F3 C31 C32 C33 14(26) . . . . ?
F2 C31 C32 C33 139(20) . . . . ?
F2' C31 C32 C33 103(22) . . . . ?
F1 C31 C32 C33 -110(19) . . . . ?
F3' C31 C32 C33 -13(26) . . . . ?
O5 C32 C33 C34 1(28) . . . . ?
C31 C32 C33 C34 -180(15) . . . . ?
Er1 O6 C34 C33 9(26) . . . . ?
Er1 O6 C34 C35 -168(10) . . . . ?
C32 C33 C34 O6 0(28) . . . . ?
C32 C33 C34 C35 177(15) . . . . ?
O6 C34 C35 F6 -32(20) . . . . ?
C33 C34 C35 F6 150(15) . . . . ?
O6 C34 C35 F5 -155(14) . . . . ?
C33 C34 C35 F5 28(22) . . . . ?
O6 C34 C35 F4 86(17) . . . . ?
C33 C34 C35 F4 -91(18) . . . . ?
Er1 O7 C37 C38 8(26) . . . . ?
Er1 O7 C37 C36 -173(9) . . . . ?
F9' C36 C37 O7 -167(22) . . . . ?
F8 C36 C37 O7 47(22) . . . . ?
F7 C36 C37 O7 -73(20) . . . . ?
F8' C36 C37 O7 72(22) . . . . ?
F7' C36 C37 O7 -43(23) . . . . ?
F9 C36 C37 O7 172(15) . . . . ?
F9' C36 C37 C38 12(28) . . . . ?
F8 C36 C37 C38 -134(19) . . . . ?
F7 C36 C37 C38 106(20) . . . . ?
F8' C36 C37 C38 -109(21) . . . . ?
F7' C36 C37 C38 136(20) . . . . ?
F9 C36 C37 C38 -9(21) . . . . ?
O7 C37 C38 C39 3(27) . . . . ?
C36 C37 C38 C39 -176(14) . . . . ?
Er1 O8 C39 C38 -10(26) . . . . ?
Er1 O8 C39 C40 170(10) . . . . ?
C37 C38 C39 O8 -2(28) . . . . ?
C37 C38 C39 C40 179(15) . . . . ?
O8 C39 C40 F11 -55(22) . . . . ?
C38 C39 C40 F11 124(20) . . . . ?
O8 C39 C40 F12' 37(25) . . . . ?
C38 C39 C40 F12' -144(22) . . . . ?
O8 C39 C40 F10' 159(22) . . . . ?
C38 C39 C40 F10' -22(27) . . . . ?
O8 C39 C40 F10 180(18) . . . . ?
C38 C39 C40 F10 -1(24) . . . . ?
O8 C39 C40 F12 63(21) . . . . ?
C38 C39 C40 F12 -117(19) . . . . ?
O8 C39 C40 F11' -82(22) . . . . ?
C38 C39 C40 F11' 98(22) . . . . ?
Er1 O9 C42 C43 9(29) . . . . ?
Er1 O9 C42 C41 -167(12) . . . . ?
F14 C41 C42 O9 -35(24) . . . . ?
F13 C41 C42 O9 84(21) . . . . ?
F15 C41 C42 O9 -156(17) . . . . ?
F14 C41 C42 C43 148(18) . . . . ?
F13 C41 C42 C43 -93(22) . . . . ?
F15 C41 C42 C43 28(26) . . . . ?
O9 C42 C43 C44 1(32) . . . . ?
C41 C42 C43 C44 178(18) . . . . ?
Er1 O10 C44 C43 -11(29) . . . . ?
Er1 O10 C44 C45 171(12) . . . . ?
C42 C43 C44 O10 0(32) . . . . ?
C42 C43 C44 C45 178(18) . . . . ?
O10 C44 C45 F18' -72(50) . . . . ?
C43 C44 C45 F18' 110(49) . . . . ?
O10 C44 C45 F17 98(29) . . . . ?
C43 C44 C45 F17 -80(30) . . . . ?
O10 C44 C45 F16 -137(22) . . . . ?
C43 C44 C45 F16 45(28) . . . . ?
O10 C44 C45 F18 -28(26) . . . . ?
C43 C44 C45 F18 154(20) . . . . ?
O10 C44 C45 F17' 66(30) . . . . ?
C43 C44 C45 F17' -112(28) . . . . ?
O10 C44 C45 F16' 168(27) . . . . ?
C43 C44 C45 F16' -10(34) . . . . ?
O11 N7 C46 N8 177(14) . . . . ?
C47 N7 C46 N8 6(20) . . . . ?
O11 N7 C46 C53 0(28) . . . . ?
C47 N7 C46 C53 -172(16) . . . . ?
O12 N8 C46 N7 -179(16) . . . . ?
C50 N8 C46 N7 4(20) . . . . ?
O12 N8 C46 C53 -1(28) . . . . ?
C50 N8 C46 C53 -178(16) . . . . ?
O11 N7 C47 C49 -64(19) . . . . ?
C46 N7 C47 C49 108(17) . . . . ?
O11 N7 C47 C48 55(20) . . . . ?
C46 N7 C47 C48 -133(17) . . . . ?
O11 N7 C47 C50 176(13) . . . . ?
C46 N7 C47 C50 -12(18) . . . . ?
O12 N8 C50 C51 51(22) . . . . ?
C46 N8 C50 C51 -132(16) . . . . ?
O12 N8 C50 C52 -67(21) . . . . ?
C46 N8 C50 C52 110(17) . . . . ?
O12 N8 C50 C47 171(16) . . . . ?
C46 N8 C50 C47 -12(19) . . . . ?
N7 C47 C50 N8 13(16) . . . . ?
C49 C47 C50 N8 -101(17) . . . . ?
C48 C47 C50 N8 129(16) . . . . ?
N7 C47 C50 C51 129(15) . . . . ?
C49 C47 C50 C51 15(22) . . . . ?
C48 C47 C50 C51 -115(18) . . . . ?
N7 C47 C50 C52 -102(17) . . . . ?
C49 C47 C50 C52 144(17) . . . . ?
C48 C47 C50 C52 14(22) . . . . ?
N7 C46 C53 C58 33(26) . . . . ?
N8 C46 C53 C58 -144(17) . . . . ?
N7 C46 C53 C54 -149(18) . . . . ?
N8 C46 C53 C54 35(25) . . . . ?
C58 C53 C54 C55 1(25) . . . . ?
C46 C53 C54 C55 -178(16) . . . . ?
C53 C54 C55 C56 1(26) . . . . ?
C59 N9 C56 C55 174(17) . . . . ?
C60 N9 C56 C55 15(25) . . . . ?
C59 N9 C56 C57 -7(25) . . . . ?
C60 N9 C56 C57 -166(16) . . . . ?
C54 C55 C56 N9 178(16) . . . . ?
C54 C55 C56 C57 -1(25) . . . . ?
N9 C56 C57 C58 -179(16) . . . . ?
C55 C56 C57 C58 1(24) . . . . ?
C56 C57 C58 C53 1(25) . . . . ?
C54 C53 C58 C57 -1(24) . . . . ?
C46 C53 C58 C57 177(15) . . . . ?
Er2 O13 C62 C66 18(27) . . . 2_755 ?
Er2 O13 C62 C61 -172(13) . . . . ?
Er2 O13 C62 C61' -149(19) . . . . ?
F20 C61 C62 O13 -78(24) . . . . ?
F21 C61 C62 O13 39(27) . . . . ?
F19 C61 C62 O13 155(21) . . . . ?
F20 C61 C62 C66 93(24) . . . 2_755 ?
F21 C61 C62 C66 -150(20) . . . 2_755 ?
F19 C61 C62 C66 -34(30) . . . 2_755 ?
F20 C61 C62 C61' -175(61) . . . . ?
F21 C61 C62 C61' -58(45) . . . . ?
F19 C61 C62 C61' 58(47) . . . . ?
F19' C61' C62 O13 -44(37) . . . . ?
F20' C61' C62 O13 79(36) . . . . ?
F21' C61' C62 O13 -160(27) . . . . ?
F19' C61' C62 C66 147(28) . . . 2_755 ?
F20' C61' C62 C66 -90(34) . . . 2_755 ?
F21' C61' C62 C66 31(39) . . . 2_755 ?
F19' C61' C62 C61 49(46) . . . . ?
F20' C61' C62 C61 172(69) . . . . ?
F21' C61' C62 C61 -67(49) . . . . ?
Er2 O14 C65 C66 -10(26) . . . . ?
Er2 O14 C65 C64 168(10) . . . . ?
F22 C64 C65 O14 -82(19) . . . . ?
F24 C64 C65 O14 157(15) . . . . ?
F23 C64 C65 O14 36(20) . . . . ?
F22 C64 C65 C66 97(19) . . . . ?
F24 C64 C65 C66 -25(23) . . . . ?
F23 C64 C65 C66 -146(16) . . . . ?
O14 C65 C66 C62 -3(28) . . . 2_755 ?
C64 C65 C66 C62 179(16) . . . 2_755 ?
Er2 O15 C68 C69 -1(26) . . . . ?
Er2 O15 C68 C67 179(11) . . . . ?
F26 C67 C68 O15 -47(30) . . . . ?
F27 C67 C68 O15 -171(22) . . . . ?
F25 C67 C68 O15 73(27) . . . . ?
F27' C67 C68 O15 159(27) . . . . ?
F25' C67 C68 O15 33(35) . . . . ?
F26' C67 C68 O15 -79(26) . . . . ?
F26 C67 C68 C69 133(25) . . . . ?
F27 C67 C68 C69 9(28) . . . . ?
F25 C67 C68 C69 -107(25) . . . . ?
F27' C67 C68 C69 -21(32) . . . . ?
F25' C67 C68 C69 -147(29) . . . . ?
F26' C67 C68 C69 101(24) . . . . ?
O15 C68 C69 C68 1(13) . . . 2_755 ?
C67 C68 C69 C68 -179(17) . . . 2_755 ?
C70 C71 C72 C73' 174(53) . . . . ?
C70 C71 C72 C73 -178(45) . . . . ?
C71 C72 C73 C74 159(52) . . . . ?
C73' C72 C73 C74 -42(100) . . . . ?
C72 C73 C74 C75 -136(55) . . . . ?
C73 C74 C75 C76 -53(62) . . . . ?
C71 C72 C73' C74' 79(79) . . . . ?
C73 C72 C73' C74' 53(100) . . . . ?
C72 C73' C74' C75' 135(72) . . . . ?
C73' C74' C75' C76' -36(95) . . . . ?
C74' C75' C76' C76' -165(91) . . . 7_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1063967'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C149 H173 F54 Gd3 N18 O30'
_chemical_formula_sum            'C149 H173 F54 Gd3 N18 O30'
_chemical_formula_weight         4193.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   49.926(3)
_cell_length_b                   12.6037(5)
_cell_length_c                   28.6405(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.279(3)
_cell_angle_gamma                90.00
_cell_volume                     17674.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    25080
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8444
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_T_max  0.7719
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            70381
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15574
_reflns_number_gt                14638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0381P)²+29.1094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15574
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.142091(3) 0.326445(11) 0.080282(5) 0.02022(5) Uani 1 1 d . . .
Gd2 Gd 0.0000 0.818712(14) 0.2500 0.01933(6) Uani 1 2 d S . .
F1 F 0.18515(5) -0.02514(18) 0.04055(12) 0.0875(9) Uani 1 1 d U . .
F2 F 0.20059(9) 0.0037(2) 0.11201(11) 0.1225(15) Uani 1 1 d U . .
F3 F 0.22566(5) 0.02149(18) 0.06234(12) 0.0810(9) Uani 1 1 d U . .
F4 F 0.23806(4) 0.44973(16) 0.07058(7) 0.0461(5) Uani 1 1 d U . .
F5 F 0.24070(4) 0.36211(17) 0.00781(8) 0.0538(6) Uani 1 1 d U . .
F6 F 0.21204(4) 0.48933(16) 0.00447(7) 0.0455(5) Uani 1 1 d U . .
F7 F 0.11246(8) 0.6313(2) -0.03575(10) 0.0990(11) Uani 1 1 d U . .
F8 F 0.10998(5) 0.4933(2) -0.07872(8) 0.0676(7) Uani 1 1 d U . .
F9 F 0.07416(5) 0.5701(2) -0.06796(8) 0.0673(7) Uani 1 1 d U . .
F10 F 0.02740(4) 0.4295(2) 0.04170(9) 0.0681(7) Uani 1 1 d U . .
F11 F 0.04075(5) 0.27516(19) 0.06265(12) 0.0820(9) Uani 1 1 d U . .
F12 F 0.04803(5) 0.4023(3) 0.11179(9) 0.0833(9) Uani 1 1 d U . .
F13 F 0.13433(6) -0.02275(18) 0.16495(10) 0.0749(8) Uani 1 1 d U . .
F14 F 0.10400(5) 0.07726(19) 0.18314(9) 0.0625(6) Uani 1 1 d U . .
F15 F 0.13952(6) 0.0438(2) 0.23503(9) 0.0865(9) Uani 1 1 d U . .
F16 F 0.22801(8) 0.1980(4) 0.2247(3) 0.091(2) Uani 0.700(9) 1 d PU A 1
F17 F 0.21433(13) 0.3486(7) 0.2457(2) 0.088(2) Uani 0.700(9) 1 d PU A 1
F18 F 0.23127(7) 0.3336(4) 0.18417(15) 0.0543(13) Uani 0.700(9) 1 d PU A 1
F16' F 0.2170(2) 0.2421(10) 0.2572(4) 0.075(4) Uani 0.300(9) 1 d PU A 2
F17' F 0.2154(3) 0.3911(10) 0.2282(6) 0.075(4) Uani 0.300(9) 1 d PU A 2
F18' F 0.2321(2) 0.2677(16) 0.1952(5) 0.089(5) Uani 0.300(9) 1 d PU A 2
C61 C 0.0360(2) 0.4787(10) 0.2392(4) 0.033(3) Uani 0.359(6) 1 d PDU B 1
F19 F 0.01937(14) 0.4275(5) 0.2629(3) 0.070(3) Uani 0.359(6) 1 d PDU B 1
F20 F 0.0404(3) 0.4091(16) 0.2058(5) 0.040(3) Uani 0.359(6) 1 d PDU B 1
F21 F 0.05957(15) 0.4879(8) 0.2695(4) 0.071(4) Uani 0.359(6) 1 d PDU B 1
C61' C 0.04512(15) 0.4992(7) 0.2346(3) 0.043(2) Uani 0.641(6) 1 d PDU B 2
F19' F 0.07007(7) 0.5215(3) 0.22822(16) 0.0643(14) Uani 0.641(6) 1 d PDU B 2
F20' F 0.0371(2) 0.4097(10) 0.2118(3) 0.067(3) Uani 0.641(6) 1 d PDU B 2
F21' F 0.04649(12) 0.4811(4) 0.28032(17) 0.0628(17) Uani 0.641(6) 1 d PDU B 2
F22 F 0.04573(4) 0.6374(2) 0.40298(8) 0.0624(7) Uani 1 1 d U . .
F23 F 0.01945(5) 0.7495(2) 0.42430(8) 0.0647(7) Uani 1 1 d U . .
F24 F 0.00938(5) 0.5869(2) 0.42461(7) 0.0730(8) Uani 1 1 d U . .
F25 F 0.02785(8) 1.1134(3) 0.36802(12) 0.1413(18) Uani 1 1 d U . .
F26 F -0.01357(8) 1.1182(3) 0.36060(12) 0.1230(15) Uani 1 1 d U . .
F27 F 0.00622(8) 1.23795(19) 0.33273(9) 0.0953(10) Uani 1 1 d U . .
O1 O 0.14092(4) 0.49094(16) 0.11717(7) 0.0256(4) Uani 1 1 d . . .
O2 O 0.18311(5) 0.61918(19) 0.26474(8) 0.0441(6) Uani 1 1 d . . .
O3 O 0.11696(4) 0.22916(15) 0.01691(7) 0.0248(4) Uani 1 1 d . . .
O4 O 0.13434(4) -0.05724(17) -0.07343(8) 0.0351(5) Uani 1 1 d . . .
O5 O 0.16814(4) 0.16831(15) 0.07221(7) 0.0272(5) Uani 1 1 d . . .
O6 O 0.18016(4) 0.37691(16) 0.04862(7) 0.0255(4) Uani 1 1 d . . .
O7 O 0.12397(4) 0.44705(15) 0.01711(7) 0.0244(4) Uani 1 1 d . . .
O8 O 0.09494(4) 0.35480(16) 0.08251(7) 0.0254(4) Uani 1 1 d . . .
O9 O 0.13156(4) 0.20231(16) 0.13512(7) 0.0287(5) Uani 1 1 d . . .
O10 O 0.17931(4) 0.32718(16) 0.14705(7) 0.0291(5) Uani 1 1 d . . .
O11 O 0.04577(4) 0.87333(16) 0.25545(7) 0.0253(4) Uani 1 1 d . . .
O12 O 0.12175(4) 0.7157(2) 0.21568(8) 0.0397(6) Uani 1 1 d . . .
O13 O 0.02738(4) 0.66331(15) 0.24714(7) 0.0263(5) Uani 1 1 d . B .
O14 O 0.00893(4) 0.75710(15) 0.32950(7) 0.0258(4) Uani 1 1 d . . .
O15 O 0.00353(4) 0.97329(15) 0.29971(7) 0.0252(4) Uani 1 1 d . . .
N1 N 0.15652(5) 0.54558(19) 0.15091(8) 0.0247(5) Uani 1 1 d . . .
N2 N 0.17644(5) 0.6061(2) 0.21976(9) 0.0318(6) Uani 1 1 d . . .
N3 N 0.10220(8) 0.2360(3) 0.29150(12) 0.0569(9) Uani 1 1 d . . .
N4 N 0.11675(5) 0.13438(18) -0.00161(8) 0.0225(5) Uani 1 1 d . . .
N5 N 0.12473(5) -0.00060(18) -0.04387(8) 0.0251(5) Uani 1 1 d . . .
N6 N 0.20802(6) 0.3406(2) -0.11100(10) 0.0348(6) Uani 1 1 d . . .
N7 N 0.06967(5) 0.82833(18) 0.25854(9) 0.0222(5) Uani 1 1 d . . .
N8 N 0.10562(5) 0.7547(2) 0.24018(8) 0.0270(6) Uani 1 1 d . . .
N9 N 0.03429(5) 0.7988(2) 0.02561(9) 0.0306(6) Uani 1 1 d . . .
C1 C 0.15860(6) 0.5313(2) 0.19733(10) 0.0270(7) Uani 1 1 d . . .
C2 C 0.17086(6) 0.6420(3) 0.13772(11) 0.0308(7) Uani 1 1 d . . .
C3 C 0.18550(8) 0.6145(3) 0.09756(14) 0.0519(10) Uani 1 1 d . . .
H3A H 0.1964 0.5500 0.1058 0.078 Uiso 1 1 calc R . .
H3B H 0.1975 0.6732 0.0928 0.078 Uiso 1 1 calc R . .
H3C H 0.1720 0.6025 0.0682 0.078 Uiso 1 1 calc R . .
C4 C 0.14880(7) 0.7244(3) 0.12072(12) 0.0390(8) Uani 1 1 d . . .
H4A H 0.1354 0.6951 0.0943 0.059 Uiso 1 1 calc R . .
H4B H 0.1571 0.7880 0.1099 0.059 Uiso 1 1 calc R . .
H4C H 0.1397 0.7432 0.1470 0.059 Uiso 1 1 calc R . .
C5 C 0.18977(7) 0.6677(3) 0.18620(13) 0.0362(8) Uani 1 1 d . . .
C6 C 0.21853(8) 0.6226(4) 0.19120(17) 0.0663(12) Uani 1 1 d . . .
H6A H 0.2282 0.6300 0.2243 0.099 Uiso 1 1 calc R . .
H6B H 0.2284 0.6615 0.1702 0.099 Uiso 1 1 calc R . .
H6C H 0.2175 0.5474 0.1823 0.099 Uiso 1 1 calc R . .
C7 C 0.19063(9) 0.7838(3) 0.20029(15) 0.0581(11) Uani 1 1 d . . .
H7A H 0.1722 0.8078 0.2020 0.087 Uiso 1 1 calc R . .
H7B H 0.1976 0.8259 0.1765 0.087 Uiso 1 1 calc R . .
H7C H 0.2027 0.7927 0.2315 0.087 Uiso 1 1 calc R . .
C8 C 0.14457(6) 0.4533(2) 0.22078(10) 0.0287(7) Uani 1 1 d . . .
C9 C 0.15554(8) 0.4182(3) 0.26698(11) 0.0398(8) Uani 1 1 d . . .
H9 H 0.1728 0.4440 0.2829 0.048 Uiso 1 1 calc R . .
C10 C 0.14160(9) 0.3465(3) 0.28965(12) 0.0457(10) Uani 1 1 d . . .
H10 H 0.1495 0.3242 0.3210 0.055 Uiso 1 1 calc R . .
C11 C 0.11627(8) 0.3058(3) 0.26792(13) 0.0432(9) Uani 1 1 d . . .
C12 C 0.10577(7) 0.3388(3) 0.22128(13) 0.0388(8) Uani 1 1 d . . .
H12 H 0.0889 0.3106 0.2049 0.047 Uiso 1 1 calc R . .
C13 C 0.11945(6) 0.4112(3) 0.19877(11) 0.0314(7) Uani 1 1 d . . .
H13 H 0.1116 0.4332 0.1674 0.038 Uiso 1 1 calc R . .
C14 C 0.11241(13) 0.2161(4) 0.34155(16) 0.0840(17) Uani 1 1 d . . .
H14A H 0.1304 0.1824 0.3457 0.126 Uiso 1 1 calc R . .
H14B H 0.0998 0.1689 0.3538 0.126 Uiso 1 1 calc R . .
H14C H 0.1140 0.2833 0.3590 0.126 Uiso 1 1 calc R . .
C15 C 0.07452(9) 0.2052(4) 0.27079(19) 0.0730(15) Uani 1 1 d . . .
H15A H 0.0628 0.2683 0.2664 0.110 Uiso 1 1 calc R . .
H15B H 0.0678 0.1552 0.2921 0.110 Uiso 1 1 calc R . .
H15C H 0.0742 0.1713 0.2399 0.110 Uiso 1 1 calc R . .
C16 C 0.13221(6) 0.1016(2) -0.03163(10) 0.0221(6) Uani 1 1 d . . .
C17 C 0.09396(6) 0.0601(2) 0.00271(11) 0.0266(6) Uani 1 1 d . . .
C18 C 0.06867(6) 0.1050(3) -0.03009(13) 0.0377(8) Uani 1 1 d . . .
H18A H 0.0650 0.1766 -0.0196 0.057 Uiso 1 1 calc R . .
H18B H 0.0529 0.0592 -0.0289 0.057 Uiso 1 1 calc R . .
H18C H 0.0718 0.1078 -0.0628 0.057 Uiso 1 1 calc R . .
C19 C 0.08981(7) 0.0566(3) 0.05344(12) 0.0379(8) Uani 1 1 d . . .
H19A H 0.1073 0.0417 0.0748 0.057 Uiso 1 1 calc R . .
H19B H 0.0767 0.0007 0.0567 0.057 Uiso 1 1 calc R . .
H19C H 0.0828 0.1252 0.0618 0.057 Uiso 1 1 calc R . .
C20 C 0.10493(6) -0.0438(2) -0.01572(11) 0.0274(6) Uani 1 1 d . . .
C21 C 0.12126(7) -0.1127(3) 0.02348(12) 0.0409(8) Uani 1 1 d . . .
H21A H 0.1304 -0.1695 0.0092 0.061 Uiso 1 1 calc R . .
H21B H 0.1089 -0.1438 0.0425 0.061 Uiso 1 1 calc R . .
H21C H 0.1350 -0.0690 0.0440 0.061 Uiso 1 1 calc R . .
C22 C 0.08354(7) -0.1100(3) -0.04827(13) 0.0397(8) Uani 1 1 d . . .
H22A H 0.0753 -0.0677 -0.0761 0.060 Uiso 1 1 calc R . .
H22B H 0.0693 -0.1317 -0.0310 0.060 Uiso 1 1 calc R . .
H22C H 0.0922 -0.1732 -0.0587 0.060 Uiso 1 1 calc R . .
C23 C 0.15245(6) 0.1627(2) -0.05013(10) 0.0224(6) Uani 1 1 d . . .
C24 C 0.17443(6) 0.1135(2) -0.06534(10) 0.0256(6) Uani 1 1 d . . .
H24 H 0.1767 0.0388 -0.0623 0.031 Uiso 1 1 calc R . .
C25 C 0.19284(6) 0.1720(2) -0.08470(11) 0.0276(7) Uani 1 1 d . . .
H25 H 0.2076 0.1368 -0.0946 0.033 Uiso 1 1 calc R . .
C26 C 0.19027(6) 0.2827(2) -0.09022(10) 0.0263(6) Uani 1 1 d . . .
C27 C 0.16869(6) 0.3314(2) -0.07356(10) 0.0265(7) Uani 1 1 d . . .
H27 H 0.1667 0.4064 -0.0757 0.032 Uiso 1 1 calc R . .
C28 C 0.15034(6) 0.2730(2) -0.05419(10) 0.0236(6) Uani 1 1 d . . .
H28 H 0.1359 0.3084 -0.0433 0.028 Uiso 1 1 calc R . .
C29 C 0.22568(7) 0.2874(3) -0.13837(12) 0.0391(8) Uani 1 1 d . . .
H29A H 0.2371 0.2355 -0.1181 0.059 Uiso 1 1 calc R . .
H29B H 0.2374 0.3399 -0.1499 0.059 Uiso 1 1 calc R . .
H29C H 0.2145 0.2510 -0.1656 0.059 Uiso 1 1 calc R . .
C30 C 0.20315(8) 0.4527(3) -0.11984(13) 0.0429(8) Uani 1 1 d . . .
H30A H 0.1850 0.4628 -0.1397 0.064 Uiso 1 1 calc R . .
H30B H 0.2170 0.4813 -0.1363 0.064 Uiso 1 1 calc R . .
H30C H 0.2041 0.4898 -0.0895 0.064 Uiso 1 1 calc R . .
C31 C 0.20112(7) 0.0383(3) 0.07001(13) 0.0386(8) Uani 1 1 d . . .
C32 C 0.19150(6) 0.1531(2) 0.06373(11) 0.0266(6) Uani 1 1 d . . .
C33 C 0.20891(6) 0.2265(2) 0.04966(11) 0.0276(7) Uani 1 1 d . . .
H33 H 0.2261 0.2036 0.0441 0.033 Uiso 1 1 calc R . .
C34 C 0.20184(6) 0.3330(2) 0.04346(10) 0.0238(6) Uani 1 1 d . . .
C35 C 0.22321(6) 0.4088(3) 0.03089(11) 0.0306(7) Uani 1 1 d . . .
C36 C 0.09912(7) 0.5422(3) -0.04666(12) 0.0374(8) Uani 1 1 d . . .
C37 C 0.10033(6) 0.4740(2) -0.00187(10) 0.0262(6) Uani 1 1 d . . .
C38 C 0.07603(6) 0.4513(2) 0.01264(11) 0.0292(7) Uani 1 1 d . . .
H38 H 0.0593 0.4754 -0.0062 0.035 Uiso 1 1 calc R . .
C39 C 0.07540(6) 0.3944(2) 0.05378(10) 0.0245(6) Uani 1 1 d . . .
C40 C 0.04765(6) 0.3752(3) 0.06747(12) 0.0353(8) Uani 1 1 d . . .
C41 C 0.13049(8) 0.0642(3) 0.18905(13) 0.0462(9) Uani 1 1 d . . .
C42 C 0.14498(7) 0.1591(3) 0.17142(11) 0.0322(7) Uani 1 1 d . . .
C43 C 0.17109(7) 0.1836(3) 0.19580(12) 0.0378(8) Uani 1 1 d . . .
H43 H 0.1789 0.1427 0.2229 0.045 Uiso 1 1 calc R . .
C44 C 0.18607(6) 0.2658(3) 0.18165(11) 0.0344(7) Uani 1 1 d . A .
C45 C 0.21446(8) 0.2883(4) 0.21138(15) 0.0511(10) Uani 1 1 d . . .
C46 C 0.07982(6) 0.7913(2) 0.22228(10) 0.0233(6) Uani 1 1 d . . .
C47 C 0.08953(6) 0.8276(2) 0.30533(11) 0.0276(7) Uani 1 1 d . . .
C48 C 0.07551(7) 0.7803(3) 0.34314(12) 0.0423(9) Uani 1 1 d . . .
H48A H 0.0606 0.8272 0.3480 0.063 Uiso 1 1 calc R . .
H48B H 0.0888 0.7730 0.3731 0.063 Uiso 1 1 calc R . .
H48C H 0.0681 0.7104 0.3327 0.063 Uiso 1 1 calc R . .
C49 C 0.09686(7) 0.9428(3) 0.31704(13) 0.0425(9) Uani 1 1 d . . .
H49A H 0.1045 0.9743 0.2913 0.064 Uiso 1 1 calc R . .
H49B H 0.1103 0.9466 0.3469 0.064 Uiso 1 1 calc R . .
H49C H 0.0804 0.9820 0.3205 0.064 Uiso 1 1 calc R . .
C50 C 0.11315(6) 0.7586(2) 0.29340(10) 0.0262(6) Uani 1 1 d . . .
C51 C 0.14144(6) 0.8074(3) 0.30732(12) 0.0353(8) Uani 1 1 d . . .
H51A H 0.1549 0.7606 0.2971 0.053 Uiso 1 1 calc R . .
H51B H 0.1460 0.8163 0.3420 0.053 Uiso 1 1 calc R . .
H51C H 0.1417 0.8767 0.2919 0.053 Uiso 1 1 calc R . .
C52 C 0.11394(8) 0.6445(3) 0.31099(12) 0.0414(8) Uani 1 1 d . . .
H52A H 0.0960 0.6118 0.3005 0.062 Uiso 1 1 calc R . .
H52B H 0.1187 0.6437 0.3458 0.062 Uiso 1 1 calc R . .
H52C H 0.1276 0.6046 0.2980 0.062 Uiso 1 1 calc R . .
C53 C 0.06734(5) 0.7916(2) 0.17216(10) 0.0224(6) Uani 1 1 d . . .
C54 C 0.07304(6) 0.7110(2) 0.14200(10) 0.0267(6) Uani 1 1 d . . .
H54 H 0.0849 0.6546 0.1547 0.032 Uiso 1 1 calc R . .
C55 C 0.06174(6) 0.7123(2) 0.09404(11) 0.0271(6) Uani 1 1 d . . .
H55 H 0.0656 0.6559 0.0744 0.033 Uiso 1 1 calc R . .
C56 C 0.04466(6) 0.7953(2) 0.07380(10) 0.0242(6) Uani 1 1 d . . .
C57 C 0.03895(6) 0.8753(2) 0.10465(10) 0.0267(6) Uani 1 1 d . . .
H57 H 0.0272 0.9322 0.0921 0.032 Uiso 1 1 calc R . .
C58 C 0.04992(6) 0.8732(2) 0.15253(10) 0.0245(6) Uani 1 1 d . . .
H58 H 0.0456 0.9281 0.1725 0.029 Uiso 1 1 calc R . .
C59 C 0.01448(7) 0.8787(3) 0.00635(11) 0.0357(8) Uani 1 1 d . . .
H59A H -0.0024 0.8672 0.0183 0.054 Uiso 1 1 calc R . .
H59B H 0.0106 0.8741 -0.0285 0.054 Uiso 1 1 calc R . .
H59C H 0.0218 0.9492 0.0161 0.054 Uiso 1 1 calc R . .
C60 C 0.03521(7) 0.7046(3) -0.00329(11) 0.0362(8) Uani 1 1 d . . .
H60A H 0.0542 0.6825 -0.0010 0.054 Uiso 1 1 calc R . .
H60B H 0.0271 0.7205 -0.0365 0.054 Uiso 1 1 calc R . .
H60C H 0.0249 0.6473 0.0082 0.054 Uiso 1 1 calc R . .
C62 C 0.02531(6) 0.5885(2) 0.21778(11) 0.0291(7) Uani 1 1 d . . .
C64 C 0.01969(7) 0.6597(3) 0.40049(12) 0.0346(8) Uani 1 1 d . . .
C65 C 0.00479(6) 0.6709(2) 0.34849(11) 0.0261(7) Uani 1 1 d . . .
C66 C -0.01069(6) 0.5851(2) 0.32859(11) 0.0317(7) Uani 1 1 d . . .
H66 H -0.0113 0.5229 0.3471 0.038 Uiso 1 1 calc R . .
C67 C 0.00601(8) 1.1363(3) 0.33845(12) 0.0387(8) Uani 1 1 d . . .
C68 C 0.00300(6) 1.0709(2) 0.29293(11) 0.0263(6) Uani 1 1 d . . .
C69 C 0.0000 1.1248(3) 0.2500 0.0354(11) Uani 1 2 d S . .
H69 H 0.0000 1.2002 0.2500 0.042 Uiso 1 2 calc SR . .
C70 C 0.20644(11) 0.0018(4) 0.30531(19) 0.0789(15) Uani 1 1 d . . .
H70A H 0.2138 0.0296 0.2785 0.118 Uiso 1 1 calc R . .
H70B H 0.1907 -0.0436 0.2933 0.118 Uiso 1 1 calc R . .
H70C H 0.2205 -0.0397 0.3262 0.118 Uiso 1 1 calc R . .
C71 C 0.19779(16) 0.0918(6) 0.3327(2) 0.136(3) Uani 1 1 d D C .
H71A H 0.1883 0.1439 0.3093 0.164 Uiso 1 1 calc R . .
H71B H 0.1841 0.0640 0.3502 0.164 Uiso 1 1 calc R . .
C72 C 0.21721(14) 0.1472(5) 0.3652(2) 0.124(3) Uani 1 1 d D . .
H72A H 0.2307 0.1718 0.3481 0.148 Uiso 0.418(6) 1 d PR C 1
H72B H 0.2261 0.0960 0.3879 0.148 Uiso 0.418(6) 1 d PR C 1
H72C H 0.2302 0.1753 0.3478 0.148 Uiso 0.582(6) 1 d PR C 2
H72D H 0.2267 0.0957 0.3871 0.148 Uiso 0.582(6) 1 d PR C 2
C73 C 0.2103(4) 0.2399(11) 0.3933(4) 0.115(2) Uani 0.418(6) 1 d PDU C 1
H73A H 0.1921 0.2275 0.4008 0.138 Uiso 0.418(6) 1 calc PR C 1
H73B H 0.2089 0.3037 0.3728 0.138 Uiso 0.418(6) 1 calc PR C 1
C74 C 0.2303(2) 0.2640(10) 0.4397(4) 0.095(3) Uani 0.418(6) 1 d PDU C 1
H74A H 0.2480 0.2292 0.4391 0.114 Uiso 0.418(6) 1 calc PR C 1
H74B H 0.2334 0.3415 0.4423 0.114 Uiso 0.418(6) 1 calc PR C 1
C75 C 0.2195(3) 0.2255(16) 0.4829(5) 0.144(5) Uani 0.418(6) 1 d PDU C 1
H75A H 0.2297 0.2601 0.5121 0.173 Uiso 0.418(6) 1 calc PR C 1
H75B H 0.2220 0.1478 0.4865 0.173 Uiso 0.418(6) 1 calc PR C 1
C76 C 0.1889(3) 0.2533(15) 0.4760(6) 0.090(3) Uani 0.418(6) 1 d PDU C 1
H76A H 0.1869 0.3243 0.4888 0.134 Uiso 0.418(6) 1 calc PR C 1
H76B H 0.1797 0.2012 0.4928 0.134 Uiso 0.418(6) 1 calc PR C 1
H76C H 0.1807 0.2520 0.4420 0.134 Uiso 0.418(6) 1 calc PR C 1
C73' C 0.2098(3) 0.2364(8) 0.3946(3) 0.115(2) Uani 0.582(6) 1 d PDU C 2
H73C H 0.1941 0.2770 0.3765 0.138 Uiso 0.582(6) 1 calc PR C 2
H73D H 0.2254 0.2852 0.4041 0.138 Uiso 0.582(6) 1 calc PR C 2
C74' C 0.2020(2) 0.1847(7) 0.4389(3) 0.095(3) Uani 0.582(6) 1 d PDU C 2
H74C H 0.1856 0.1397 0.4290 0.114 Uiso 0.582(6) 1 calc PR C 2
H74D H 0.2171 0.1387 0.4548 0.114 Uiso 0.582(6) 1 calc PR C 2
C75' C 0.1962(3) 0.2677(12) 0.4733(4) 0.144(5) Uani 0.582(6) 1 d PDU C 2
H75C H 0.2114 0.3192 0.4794 0.173 Uiso 0.582(6) 1 calc PR C 2
H75D H 0.1949 0.2334 0.5039 0.173 Uiso 0.582(6) 1 calc PR C 2
C76' C 0.16936(19) 0.3267(7) 0.4539(4) 0.090(3) Uani 0.582(6) 1 d PDU C 2
H76D H 0.1708 0.3629 0.4242 0.134 Uiso 0.582(6) 1 calc PR C 2
H76E H 0.1660 0.3791 0.4774 0.134 Uiso 0.582(6) 1 calc PR C 2
H76F H 0.1542 0.2758 0.4478 0.134 Uiso 0.582(6) 1 calc PR C 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 O1 2.3329(19) . ?
Gd1 O3 2.3411(19) . ?
Gd1 O6 2.3482(19) . ?
Gd1 O9 2.348(2) . ?
Gd1 O10 2.392(2) . ?
Gd1 O8 2.3942(19) . ?
Gd1 O7 2.4004(19) . ?
Gd1 O5 2.4157(19) . ?
Gd2 O11 2.3621(19) . ?
Gd2 O11 2.3622(19) 2 ?
Gd2 O14 2.3640(19) . ?
Gd2 O14 2.3641(19) 2 ?
Gd2 O13 2.3990(19) 2 ?
Gd2 O13 2.3991(19) . ?
Gd2 O15 2.3991(19) . ?
Gd2 O15 2.3992(19) 2 ?
F1 C31 1.313(4) . ?
F2 C31 1.285(4) . ?
F3 C31 1.304(4) . ?
F4 C35 1.334(4) . ?
F5 C35 1.331(3) . ?
F6 C35 1.322(4) . ?
F7 C36 1.312(4) . ?
F8 C36 1.308(4) . ?
F9 C36 1.323(4) . ?
F10 C40 1.321(4) . ?
F11 C40 1.307(4) . ?
F12 C40 1.311(4) . ?
F13 C41 1.328(4) . ?
F14 C41 1.311(4) . ?
F15 C41 1.331(4) . ?
F16 C45 1.341(6) . ?
F17 C45 1.244(7) . ?
F18 C45 1.376(6) . ?
F16' C45 1.419(10) . ?
F17' C45 1.379(14) . ?
F18' C45 1.105(11) . ?
C61 F21 1.324(9) . ?
C61 F19 1.337(9) . ?
C61 F20 1.346(9) . ?
C61 C62 1.564(13) . ?
C61' F21' 1.317(7) . ?
C61' F19' 1.324(7) . ?
C61' F20' 1.325(7) . ?
C61' C62 1.514(9) . ?
F22 C64 1.318(4) . ?
F23 C64 1.323(4) . ?
F24 C64 1.312(4) . ?
F25 C67 1.276(4) . ?
F26 C67 1.286(4) . ?
F27 C67 1.292(4) . ?
O1 N1 1.312(3) . ?
O2 N2 1.277(3) . ?
O3 N4 1.306(3) . ?
O4 N5 1.271(3) . ?
O5 C32 1.251(4) . ?
O6 C34 1.250(3) . ?
O7 C37 1.246(3) . ?
O8 C39 1.251(3) . ?
O9 C42 1.246(4) . ?
O10 C44 1.251(4) . ?
O11 N7 1.309(3) . ?
O12 N8 1.266(3) . ?
O13 C62 1.254(4) . ?
O14 C65 1.250(3) . ?
O15 C68 1.244(4) . ?
N1 C1 1.326(4) . ?
N1 C2 1.496(4) . ?
N2 C1 1.368(4) . ?
N2 C5 1.490(4) . ?
N3 C11 1.382(5) . ?
N3 C15 1.446(6) . ?
N3 C14 1.446(6) . ?
N4 C16 1.329(4) . ?
N4 C17 1.497(4) . ?
N5 C16 1.368(4) . ?
N5 C20 1.495(4) . ?
N6 C26 1.370(4) . ?
N6 C30 1.447(4) . ?
N6 C29 1.453(4) . ?
N7 C46 1.327(4) . ?
N7 C47 1.503(4) . ?
N8 C46 1.370(4) . ?
N8 C50 1.498(4) . ?
N9 C56 1.377(4) . ?
N9 C59 1.444(4) . ?
N9 C60 1.453(4) . ?
C1 C8 1.446(4) . ?
C2 C3 1.519(4) . ?
C2 C4 1.522(5) . ?
C2 C5 1.553(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.516(5) . ?
C5 C6 1.525(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.393(4) . ?
C8 C9 1.401(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.450(4) . ?
C17 C19 1.508(4) . ?
C17 C18 1.527(4) . ?
C17 C20 1.552(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.522(4) . ?
C20 C21 1.523(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.398(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(4) . ?
C27 C28 1.374(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.525(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.527(4) . ?
C36 C37 1.535(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.531(4) . ?
C41 C42 1.534(5) . ?
C42 C43 1.388(5) . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.531(5) . ?
C46 C53 1.449(4) . ?
C47 C49 1.519(4) . ?
C47 C48 1.521(4) . ?
C47 C50 1.556(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.520(4) . ?
C50 C52 1.521(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.393(4) . ?
C53 C54 1.399(4) . ?
C54 C55 1.379(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.406(4) . ?
C57 C58 1.374(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C66 1.385(4) 2 ?
C64 C65 1.535(4) . ?
C65 C66 1.385(4) . ?
C66 C62 1.385(4) 2 ?
C66 H66 0.9500 . ?
C67 C68 1.525(4) . ?
C68 C69 1.387(4) . ?
C69 C68 1.387(4) 2 ?
C69 H69 0.9500 . ?
C70 C71 1.490(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.394(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73' 1.494(8) . ?
C72 C73 1.496(10) . ?
C72 H72A 0.9595 . ?
C72 H72B 0.9601 . ?
C72 H72C 0.9596 . ?
C72 H72D 0.9601 . ?
C73 C74 1.527(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.523(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.541(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73' C74' 1.541(10) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.504(9) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C76' 1.537(10) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O3 139.42(7) . . ?
O1 Gd1 O6 91.61(7) . . ?
O3 Gd1 O6 101.19(7) . . ?
O1 Gd1 O9 105.10(7) . . ?
O3 Gd1 O9 90.77(7) . . ?
O6 Gd1 O9 137.97(7) . . ?
O1 Gd1 O10 73.67(7) . . ?
O3 Gd1 O10 146.79(7) . . ?
O6 Gd1 O10 75.32(7) . . ?
O9 Gd1 O10 73.04(7) . . ?
O1 Gd1 O8 75.13(7) . . ?
O3 Gd1 O8 73.63(7) . . ?
O6 Gd1 O8 147.59(7) . . ?
O9 Gd1 O8 74.44(7) . . ?
O10 Gd1 O8 126.33(7) . . ?
O1 Gd1 O7 74.90(7) . . ?
O3 Gd1 O7 71.43(7) . . ?
O6 Gd1 O7 75.62(7) . . ?
O9 Gd1 O7 145.63(7) . . ?
O10 Gd1 O7 136.02(7) . . ?
O8 Gd1 O7 72.42(7) . . ?
O1 Gd1 O5 146.96(7) . . ?
O3 Gd1 O5 73.18(7) . . ?
O6 Gd1 O5 72.23(7) . . ?
O9 Gd1 O5 73.11(7) . . ?
O10 Gd1 O5 74.40(7) . . ?
O8 Gd1 O5 132.56(7) . . ?
O7 Gd1 O5 125.52(7) . . ?
O11 Gd2 O11 146.11(10) . 2 ?
O11 Gd2 O14 91.97(7) . . ?
O11 Gd2 O14 99.04(7) 2 . ?
O11 Gd2 O14 99.04(7) . 2 ?
O11 Gd2 O14 91.97(7) 2 2 ?
O14 Gd2 O14 141.65(10) . 2 ?
O11 Gd2 O13 141.81(7) . 2 ?
O11 Gd2 O13 71.93(7) 2 2 ?
O14 Gd2 O13 72.56(7) . 2 ?
O14 Gd2 O13 76.31(7) 2 2 ?
O11 Gd2 O13 71.93(7) . . ?
O11 Gd2 O13 141.81(7) 2 . ?
O14 Gd2 O13 76.31(7) . . ?
O14 Gd2 O13 72.56(7) 2 . ?
O13 Gd2 O13 70.55(10) 2 . ?
O11 Gd2 O15 76.49(7) . . ?
O11 Gd2 O15 76.13(7) 2 . ?
O14 Gd2 O15 73.56(7) . . ?
O14 Gd2 O15 144.73(7) 2 . ?
O13 Gd2 O15 128.24(7) 2 . ?
O13 Gd2 O15 135.00(7) . . ?
O11 Gd2 O15 76.14(7) . 2 ?
O11 Gd2 O15 76.48(7) 2 2 ?
O14 Gd2 O15 144.73(7) . 2 ?
O14 Gd2 O15 73.56(7) 2 2 ?
O13 Gd2 O15 134.99(7) 2 2 ?
O13 Gd2 O15 128.24(7) . 2 ?
O15 Gd2 O15 71.40(9) . 2 ?
F21 C61 F19 105.6(8) . . ?
F21 C61 F20 106.0(8) . . ?
F19 C61 F20 104.4(8) . . ?
F21 C61 C62 111.8(9) . . ?
F19 C61 C62 115.3(8) . . ?
F20 C61 C62 112.9(13) . . ?
F21' C61' F19' 107.9(6) . . ?
F21' C61' F20' 107.2(7) . . ?
F19' C61' F20' 108.3(6) . . ?
F21' C61' C62 110.4(6) . . ?
F19' C61' C62 111.8(6) . . ?
F20' C61' C62 111.2(8) . . ?
N1 O1 Gd1 137.43(16) . . ?
N4 O3 Gd1 138.97(16) . . ?
C32 O5 Gd1 133.17(19) . . ?
C34 O6 Gd1 135.31(19) . . ?
C37 O7 Gd1 133.37(19) . . ?
C39 O8 Gd1 133.36(19) . . ?
C42 O9 Gd1 134.0(2) . . ?
C44 O10 Gd1 132.7(2) . . ?
N7 O11 Gd2 137.37(16) . . ?
C62 O13 Gd2 131.60(19) . . ?
C65 O14 Gd2 133.51(19) . . ?
C68 O15 Gd2 135.48(19) . . ?
O1 N1 C1 125.9(2) . . ?
O1 N1 C2 119.0(2) . . ?
C1 N1 C2 114.6(2) . . ?
O2 N2 C1 125.5(3) . . ?
O2 N2 C5 121.5(3) . . ?
C1 N2 C5 112.9(2) . . ?
C11 N3 C15 120.5(3) . . ?
C11 N3 C14 118.7(4) . . ?
C15 N3 C14 118.9(4) . . ?
O3 N4 C16 126.0(2) . . ?
O3 N4 C17 119.0(2) . . ?
C16 N4 C17 114.0(2) . . ?
O4 N5 C16 125.4(2) . . ?
O4 N5 C20 122.0(2) . . ?
C16 N5 C20 112.4(2) . . ?
C26 N6 C30 119.7(3) . . ?
C26 N6 C29 120.1(3) . . ?
C30 N6 C29 117.0(3) . . ?
O11 N7 C46 125.7(2) . . ?
O11 N7 C47 119.8(2) . . ?
C46 N7 C47 114.2(2) . . ?
O12 N8 C46 125.2(2) . . ?
O12 N8 C50 121.1(2) . . ?
C46 N8 C50 113.6(2) . . ?
C56 N9 C59 120.0(3) . . ?
C56 N9 C60 119.8(3) . . ?
C59 N9 C60 116.6(3) . . ?
N1 C1 N2 107.1(3) . . ?
N1 C1 C8 127.5(3) . . ?
N2 C1 C8 125.5(3) . . ?
N1 C2 C3 109.3(3) . . ?
N1 C2 C4 106.4(2) . . ?
C3 C2 C4 109.8(3) . . ?
N1 C2 C5 100.4(2) . . ?
C3 C2 C5 115.2(3) . . ?
C4 C2 C5 114.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109.0(3) . . ?
N2 C5 C6 106.0(3) . . ?
C7 C5 C6 111.0(3) . . ?
N2 C5 C2 101.4(2) . . ?
C7 C5 C2 114.8(3) . . ?
C6 C5 C2 113.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.3(3) . . ?
C13 C8 C1 121.6(3) . . ?
C9 C8 C1 121.2(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
N3 C11 C10 121.3(3) . . ?
N3 C11 C12 121.6(4) . . ?
C10 C11 C12 117.1(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 121.8(3) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 107.1(2) . . ?
N4 C16 C23 127.3(3) . . ?
N5 C16 C23 125.5(3) . . ?
N4 C17 C19 110.4(2) . . ?
N4 C17 C18 105.6(2) . . ?
C19 C17 C18 110.5(3) . . ?
N4 C17 C20 100.1(2) . . ?
C19 C17 C20 115.3(3) . . ?
C18 C17 C20 114.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C22 109.2(2) . . ?
N5 C20 C21 106.9(2) . . ?
C22 C20 C21 110.5(3) . . ?
N5 C20 C17 101.0(2) . . ?
C22 C20 C17 114.8(3) . . ?
C21 C20 C17 113.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.7(3) . . ?
C28 C23 C16 120.8(3) . . ?
C24 C23 C16 121.5(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
N6 C26 C27 121.3(3) . . ?
N6 C26 C25 121.6(3) . . ?
C27 C26 C25 117.1(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C31 F3 107.1(3) . . ?
F2 C31 F1 105.9(4) . . ?
F3 C31 F1 105.4(3) . . ?
F2 C31 C32 111.6(3) . . ?
F3 C31 C32 114.8(3) . . ?
F1 C31 C32 111.4(3) . . ?
O5 C32 C33 128.1(3) . . ?
O5 C32 C31 114.0(3) . . ?
C33 C32 C31 117.9(3) . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
O6 C34 C33 128.0(3) . . ?
O6 C34 C35 114.3(3) . . ?
C33 C34 C35 117.6(3) . . ?
F6 C35 F5 107.4(3) . . ?
F6 C35 F4 107.0(3) . . ?
F5 C35 F4 106.5(2) . . ?
F6 C35 C34 112.3(2) . . ?
F5 C35 C34 113.4(3) . . ?
F4 C35 C34 109.8(2) . . ?
F8 C36 F7 108.0(3) . . ?
F8 C36 F9 106.5(3) . . ?
F7 C36 F9 105.7(3) . . ?
F8 C36 C37 111.6(3) . . ?
F7 C36 C37 110.2(3) . . ?
F9 C36 C37 114.4(3) . . ?
O7 C37 C38 128.5(3) . . ?
O7 C37 C36 113.4(3) . . ?
C38 C37 C36 118.2(3) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
O8 C39 C38 128.5(3) . . ?
O8 C39 C40 113.4(3) . . ?
C38 C39 C40 118.2(3) . . ?
F11 C40 F12 107.9(3) . . ?
F11 C40 F10 106.5(3) . . ?
F12 C40 F10 105.7(3) . . ?
F11 C40 C39 111.0(3) . . ?
F12 C40 C39 111.3(3) . . ?
F10 C40 C39 114.0(3) . . ?
F14 C41 F13 106.3(3) . . ?
F14 C41 F15 106.9(3) . . ?
F13 C41 F15 107.4(3) . . ?
F14 C41 C42 112.8(3) . . ?
F13 C41 C42 110.3(3) . . ?
F15 C41 C42 112.7(3) . . ?
O9 C42 C43 128.4(3) . . ?
O9 C42 C41 113.8(3) . . ?
C43 C42 C41 117.7(3) . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
O10 C44 C43 128.2(3) . . ?
O10 C44 C45 113.7(3) . . ?
C43 C44 C45 118.1(3) . . ?
F18' C45 F17 127.2(8) . . ?
F18' C45 F16 61.3(10) . . ?
F17 C45 F16 112.0(5) . . ?
F18' C45 F18 40.0(10) . . ?
F17 C45 F18 107.1(5) . . ?
F16 C45 F18 100.5(4) . . ?
F18' C45 F17' 113.1(12) . . ?
F17 C45 F17' 32.4(6) . . ?
F16 C45 F17' 135.8(7) . . ?
F18 C45 F17' 80.0(8) . . ?
F18' C45 F16' 111.0(10) . . ?
F17 C45 F16' 62.1(6) . . ?
F16 C45 F16' 56.0(5) . . ?
F18 C45 F16' 137.8(5) . . ?
F17' C45 F16' 94.1(8) . . ?
F18' C45 C44 116.8(7) . . ?
F17 C45 C44 113.9(4) . . ?
F16 C45 C44 111.2(4) . . ?
F18 C45 C44 111.3(3) . . ?
F17' C45 C44 109.4(7) . . ?
F16' C45 C44 110.1(5) . . ?
N7 C46 N8 107.5(2) . . ?
N7 C46 C53 128.2(3) . . ?
N8 C46 C53 124.2(3) . . ?
N7 C47 C49 106.2(2) . . ?
N7 C47 C48 108.8(2) . . ?
C49 C47 C48 110.0(3) . . ?
N7 C47 C50 101.8(2) . . ?
C49 C47 C50 115.0(3) . . ?
C48 C47 C50 114.3(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C51 108.4(2) . . ?
N8 C50 C52 106.9(2) . . ?
C51 C50 C52 109.4(3) . . ?
N8 C50 C47 101.1(2) . . ?
C51 C50 C47 114.9(3) . . ?
C52 C50 C47 115.3(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 118.3(3) . . ?
C58 C53 C46 121.1(3) . . ?
C54 C53 C46 120.6(3) . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 121.2(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
N9 C56 C55 121.1(3) . . ?
N9 C56 C57 121.6(3) . . ?
C55 C56 C57 117.2(3) . . ?
C58 C57 C56 121.5(3) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C53 120.9(3) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 H60A 109.5 . . ?
N9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C62 C66 128.7(3) . 2 ?
O13 C62 C61' 112.5(4) . . ?
C66 C62 C61' 118.1(4) 2 . ?
O13 C62 C61 115.2(5) . . ?
C66 C62 C61 115.1(5) 2 . ?
C61' C62 C61 20.9(4) . . ?
F24 C64 F22 107.9(3) . . ?
F24 C64 F23 106.4(3) . . ?
F22 C64 F23 105.2(3) . . ?
F24 C64 C65 114.2(3) . . ?
F22 C64 C65 111.0(3) . . ?
F23 C64 C65 111.7(3) . . ?
O14 C65 C66 128.7(3) . . ?
O14 C65 C64 114.3(3) . . ?
C66 C65 C64 116.9(3) . . ?
C65 C66 C62 121.2(3) . 2 ?
C65 C66 H66 119.4 . . ?
C62 C66 H66 119.4 2 . ?
F25 C67 F26 105.4(4) . . ?
F25 C67 F27 106.4(3) . . ?
F26 C67 F27 105.3(3) . . ?
F25 C67 C68 111.9(3) . . ?
F26 C67 C68 111.6(3) . . ?
F27 C67 C68 115.5(3) . . ?
O15 C68 C69 128.2(3) . . ?
O15 C68 C67 113.9(3) . . ?
C69 C68 C67 117.9(3) . . ?
C68 C69 C68 121.3(4) . 2 ?
C68 C69 H69 119.4 . . ?
C68 C69 H69 119.4 2 . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C70 119.8(6) . . ?
C72 C71 H71A 107.4 . . ?
C70 C71 H71A 107.4 . . ?
C72 C71 H71B 107.4 . . ?
C70 C71 H71B 107.4 . . ?
H71A C71 H71B 106.9 . . ?
C71 C72 C73' 122.4(8) . . ?
C71 C72 C73 123.2(8) . . ?
C73' C72 C73 2.7(12) . . ?
C71 C72 H72A 106.6 . . ?
C73' C72 H72A 108.9 . . ?
C73 C72 H72A 106.3 . . ?
C71 C72 H72B 106.5 . . ?
C73' C72 H72B 104.8 . . ?
C73 C72 H72B 106.6 . . ?
H72A C72 H72B 106.8 . . ?
C71 C72 H72C 106.9 . . ?
C73' C72 H72C 106.5 . . ?
C73 C72 H72C 103.9 . . ?
H72A C72 H72C 3.0 . . ?
H72B C72 H72C 109.4 . . ?
C71 C72 H72D 106.7 . . ?
C73' C72 H72D 106.6 . . ?
C73 C72 H72D 108.3 . . ?
H72A C72 H72D 104.3 . . ?
H72B C72 H72D 2.6 . . ?
H72C C72 H72D 106.9 . . ?
C72 C73 C74 116.3(11) . . ?
C72 C73 H73A 108.2 . . ?
C74 C73 H73A 108.2 . . ?
C72 C73 H73B 108.2 . . ?
C74 C73 H73B 108.2 . . ?
H73A C73 H73B 107.4 . . ?
C75 C74 C73 111.8(9) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 108.7(8) . . ?
C74 C75 H75A 109.9 . . ?
C76 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
C76 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C72 C73' C74' 106.1(7) . . ?
C72 C73' H73C 110.5 . . ?
C74' C73' H73C 110.5 . . ?
C72 C73' H73D 110.5 . . ?
C74' C73' H73D 110.5 . . ?
H73C C73' H73D 108.7 . . ?
C75' C74' C73' 110.9(8) . . ?
C75' C74' H74C 109.4 . . ?
C73' C74' H74C 109.4 . . ?
C75' C74' H74D 109.4 . . ?
C73' C74' H74D 109.4 . . ?
H74C C74' H74D 108.0 . . ?
C74' C75' C76' 111.4(8) . . ?
C74' C75' H75C 109.3 . . ?
C76' C75' H75C 109.3 . . ?
C74' C75' H75D 109.3 . . ?
C76' C75' H75D 109.3 . . ?
H75C C75' H75D 108.0 . . ?
C75' C76' H76D 109.5 . . ?
C75' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C75' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 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
O3 Gd1 O1 N1 -174.2(2) . . . . ?
O6 Gd1 O1 N1 -64.9(2) . . . . ?
O9 Gd1 O1 N1 76.1(3) . . . . ?
O10 Gd1 O1 N1 9.3(2) . . . . ?
O8 Gd1 O1 N1 145.1(3) . . . . ?
O7 Gd1 O1 N1 -139.5(3) . . . . ?
O5 Gd1 O1 N1 -6.0(3) . . . . ?
O1 Gd1 O3 N4 -174.1(2) . . . . ?
O6 Gd1 O3 N4 79.9(2) . . . . ?
O9 Gd1 O3 N4 -59.5(2) . . . . ?
O10 Gd1 O3 N4 -0.3(3) . . . . ?
O8 Gd1 O3 N4 -133.0(3) . . . . ?
O7 Gd1 O3 N4 150.5(3) . . . . ?
O5 Gd1 O3 N4 12.6(2) . . . . ?
O1 Gd1 O5 C32 -52.3(3) . . . . ?
O3 Gd1 O5 C32 119.7(3) . . . . ?
O6 Gd1 O5 C32 11.7(3) . . . . ?
O9 Gd1 O5 C32 -144.2(3) . . . . ?
O10 Gd1 O5 C32 -67.6(3) . . . . ?
O8 Gd1 O5 C32 167.1(2) . . . . ?
O7 Gd1 O5 C32 68.4(3) . . . . ?
O1 Gd1 O6 C34 138.4(3) . . . . ?
O3 Gd1 O6 C34 -80.3(3) . . . . ?
O9 Gd1 O6 C34 23.6(3) . . . . ?
O10 Gd1 O6 C34 65.8(3) . . . . ?
O8 Gd1 O6 C34 -157.3(2) . . . . ?
O7 Gd1 O6 C34 -147.6(3) . . . . ?
O5 Gd1 O6 C34 -12.2(2) . . . . ?
O1 Gd1 O7 C37 -92.3(2) . . . . ?
O3 Gd1 O7 C37 64.7(2) . . . . ?
O6 Gd1 O7 C37 172.0(3) . . . . ?
O9 Gd1 O7 C37 2.4(3) . . . . ?
O10 Gd1 O7 C37 -138.0(2) . . . . ?
O8 Gd1 O7 C37 -13.5(2) . . . . ?
O5 Gd1 O7 C37 116.7(2) . . . . ?
O1 Gd1 O8 C39 92.7(3) . . . . ?
O3 Gd1 O8 C39 -61.0(2) . . . . ?
O6 Gd1 O8 C39 24.1(3) . . . . ?
O9 Gd1 O8 C39 -156.5(3) . . . . ?
O10 Gd1 O8 C39 148.9(2) . . . . ?
O7 Gd1 O8 C39 14.2(2) . . . . ?
O5 Gd1 O8 C39 -108.2(2) . . . . ?
O1 Gd1 O9 C42 -80.6(3) . . . . ?
O3 Gd1 O9 C42 137.2(3) . . . . ?
O6 Gd1 O9 C42 29.5(3) . . . . ?
O10 Gd1 O9 C42 -13.3(3) . . . . ?
O8 Gd1 O9 C42 -150.0(3) . . . . ?
O7 Gd1 O9 C42 -165.8(2) . . . . ?
O5 Gd1 O9 C42 65.1(3) . . . . ?
O1 Gd1 O10 C44 125.4(3) . . . . ?
O3 Gd1 O10 C44 -50.4(3) . . . . ?
O6 Gd1 O10 C44 -138.5(3) . . . . ?
O9 Gd1 O10 C44 13.5(3) . . . . ?
O8 Gd1 O10 C44 68.6(3) . . . . ?
O7 Gd1 O10 C44 171.4(2) . . . . ?
O5 Gd1 O10 C44 -63.2(3) . . . . ?
O11 Gd2 O11 N7 179.6(3) 2 . . . ?
O14 Gd2 O11 N7 70.1(2) . . . . ?
O14 Gd2 O11 N7 -73.0(2) 2 . . . ?
O13 Gd2 O11 N7 6.3(3) 2 . . . ?
O13 Gd2 O11 N7 -4.8(2) . . . . ?
O15 Gd2 O11 N7 142.7(3) . . . . ?
O15 Gd2 O11 N7 -143.5(3) 2 . . . ?
O11 Gd2 O13 C62 -126.3(3) . . . . ?
O11 Gd2 O13 C62 49.7(3) 2 . . . ?
O14 Gd2 O13 C62 137.0(3) . . . . ?
O14 Gd2 O13 C62 -20.3(3) 2 . . . ?
O13 Gd2 O13 C62 60.9(2) 2 . . . ?
O15 Gd2 O13 C62 -174.0(2) . . . . ?
O15 Gd2 O13 C62 -71.6(3) 2 . . . ?
O11 Gd2 O14 C65 -127.5(3) . . . . ?
O11 Gd2 O14 C65 84.7(3) 2 . . . ?
O14 Gd2 O14 C65 -20.2(2) 2 . . . ?
O13 Gd2 O14 C65 17.0(2) 2 . . . ?
O13 Gd2 O14 C65 -56.6(3) . . . . ?
O15 Gd2 O14 C65 157.2(3) . . . . ?
O15 Gd2 O14 C65 164.0(2) 2 . . . ?
O11 Gd2 O15 C68 79.8(3) . . . . ?
O11 Gd2 O15 C68 -80.0(3) 2 . . . ?
O14 Gd2 O15 C68 176.0(3) . . . . ?
O14 Gd2 O15 C68 -6.7(3) 2 . . . ?
O13 Gd2 O15 C68 -133.0(2) 2 . . . ?
O13 Gd2 O15 C68 126.1(2) . . . . ?
O15 Gd2 O15 C68 0.2(2) 2 . . . ?
Gd1 O1 N1 C1 -79.2(3) . . . . ?
Gd1 O1 N1 C2 109.2(3) . . . . ?
Gd1 O3 N4 C16 -82.5(3) . . . . ?
Gd1 O3 N4 C17 110.3(3) . . . . ?
Gd2 O11 N7 C46 82.7(3) . . . . ?
Gd2 O11 N7 C47 -105.0(3) . . . . ?
O1 N1 C1 N2 -178.6(2) . . . . ?
C2 N1 C1 N2 -6.7(3) . . . . ?
O1 N1 C1 C8 0.4(5) . . . . ?
C2 N1 C1 C8 172.3(3) . . . . ?
O2 N2 C1 N1 178.1(3) . . . . ?
C5 N2 C1 N1 -6.9(3) . . . . ?
O2 N2 C1 C8 -1.0(5) . . . . ?
C5 N2 C1 C8 174.1(3) . . . . ?
O1 N1 C2 C3 -49.7(4) . . . . ?
C1 N1 C2 C3 137.8(3) . . . . ?
O1 N1 C2 C4 68.8(3) . . . . ?
C1 N1 C2 C4 -103.6(3) . . . . ?
O1 N1 C2 C5 -171.3(2) . . . . ?
C1 N1 C2 C5 16.2(3) . . . . ?
O2 N2 C5 C7 -46.9(4) . . . . ?
C1 N2 C5 C7 137.8(3) . . . . ?
O2 N2 C5 C6 72.6(4) . . . . ?
C1 N2 C5 C6 -102.7(3) . . . . ?
O2 N2 C5 C2 -168.4(3) . . . . ?
C1 N2 C5 C2 16.3(3) . . . . ?
N1 C2 C5 N2 -17.7(3) . . . . ?
C3 C2 C5 N2 -135.0(3) . . . . ?
C4 C2 C5 N2 96.0(3) . . . . ?
N1 C2 C5 C7 -135.0(3) . . . . ?
C3 C2 C5 C7 107.8(4) . . . . ?
C4 C2 C5 C7 -21.3(4) . . . . ?
N1 C2 C5 C6 95.6(3) . . . . ?
C3 C2 C5 C6 -21.6(4) . . . . ?
C4 C2 C5 C6 -150.7(3) . . . . ?
N1 C1 C8 C13 -26.1(5) . . . . ?
N2 C1 C8 C13 152.7(3) . . . . ?
N1 C1 C8 C9 154.9(3) . . . . ?
N2 C1 C8 C9 -26.3(4) . . . . ?
C13 C8 C9 C10 -1.2(5) . . . . ?
C1 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C15 N3 C11 C10 172.1(4) . . . . ?
C14 N3 C11 C10 8.0(5) . . . . ?
C15 N3 C11 C12 -7.9(5) . . . . ?
C14 N3 C11 C12 -172.0(4) . . . . ?
C9 C10 C11 N3 -178.4(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
N3 C11 C12 C13 177.6(3) . . . . ?
C10 C11 C12 C13 -2.4(5) . . . . ?
C11 C12 C13 C8 1.4(5) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C1 C8 C13 C12 -178.6(3) . . . . ?
O3 N4 C16 N5 -177.3(2) . . . . ?
C17 N4 C16 N5 -9.5(3) . . . . ?
O3 N4 C16 C23 0.1(4) . . . . ?
C17 N4 C16 C23 168.0(3) . . . . ?
O4 N5 C16 N4 177.3(3) . . . . ?
C20 N5 C16 N4 -7.0(3) . . . . ?
O4 N5 C16 C23 -0.3(4) . . . . ?
C20 N5 C16 C23 175.5(3) . . . . ?
O3 N4 C17 C19 -48.7(3) . . . . ?
C16 N4 C17 C19 142.5(3) . . . . ?
O3 N4 C17 C18 70.7(3) . . . . ?
C16 N4 C17 C18 -98.0(3) . . . . ?
O3 N4 C17 C20 -170.7(2) . . . . ?
C16 N4 C17 C20 20.6(3) . . . . ?
O4 N5 C20 C22 -43.8(4) . . . . ?
C16 N5 C20 C22 140.3(3) . . . . ?
O4 N5 C20 C21 75.7(3) . . . . ?
C16 N5 C20 C21 -100.2(3) . . . . ?
O4 N5 C20 C17 -165.0(2) . . . . ?
C16 N5 C20 C17 19.0(3) . . . . ?
N4 C17 C20 N5 -21.5(3) . . . . ?
C19 C17 C20 N5 -139.9(3) . . . . ?
C18 C17 C20 N5 90.6(3) . . . . ?
N4 C17 C20 C22 -138.8(3) . . . . ?
C19 C17 C20 C22 102.9(3) . . . . ?
C18 C17 C20 C22 -26.6(4) . . . . ?
N4 C17 C20 C21 92.6(3) . . . . ?
C19 C17 C20 C21 -25.8(4) . . . . ?
C18 C17 C20 C21 -155.2(3) . . . . ?
N4 C16 C23 C28 -26.9(4) . . . . ?
N5 C16 C23 C28 150.1(3) . . . . ?
N4 C16 C23 C24 154.3(3) . . . . ?
N5 C16 C23 C24 -28.7(4) . . . . ?
C28 C23 C24 C25 -1.6(4) . . . . ?
C16 C23 C24 C25 177.2(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C30 N6 C26 C27 -5.5(4) . . . . ?
C29 N6 C26 C27 -164.6(3) . . . . ?
C30 N6 C26 C25 174.4(3) . . . . ?
C29 N6 C26 C25 15.3(4) . . . . ?
C24 C25 C26 N6 -177.7(3) . . . . ?
C24 C25 C26 C27 2.2(4) . . . . ?
N6 C26 C27 C28 177.8(3) . . . . ?
C25 C26 C27 C28 -2.2(4) . . . . ?
C26 C27 C28 C23 0.2(4) . . . . ?
C24 C23 C28 C27 1.7(4) . . . . ?
C16 C23 C28 C27 -177.1(3) . . . . ?
Gd1 O5 C32 C33 -9.7(5) . . . . ?
Gd1 O5 C32 C31 170.5(2) . . . . ?
F2 C31 C32 O5 -56.4(4) . . . . ?
F3 C31 C32 O5 -178.6(3) . . . . ?
F1 C31 C32 O5 61.8(4) . . . . ?
F2 C31 C32 C33 123.8(4) . . . . ?
F3 C31 C32 C33 1.6(5) . . . . ?
F1 C31 C32 C33 -118.0(3) . . . . ?
O5 C32 C33 C34 0.7(5) . . . . ?
C31 C32 C33 C34 -179.5(3) . . . . ?
Gd1 O6 C34 C33 10.5(5) . . . . ?
Gd1 O6 C34 C35 -166.61(18) . . . . ?
C32 C33 C34 O6 -0.8(5) . . . . ?
C32 C33 C34 C35 176.2(3) . . . . ?
O6 C34 C35 F6 -33.1(4) . . . . ?
C33 C34 C35 F6 149.5(3) . . . . ?
O6 C34 C35 F5 -155.1(3) . . . . ?
C33 C34 C35 F5 27.5(4) . . . . ?
O6 C34 C35 F4 85.9(3) . . . . ?
C33 C34 C35 F4 -91.6(3) . . . . ?
Gd1 O7 C37 C38 9.7(5) . . . . ?
Gd1 O7 C37 C36 -171.13(18) . . . . ?
F8 C36 C37 O7 57.7(4) . . . . ?
F7 C36 C37 O7 -62.3(4) . . . . ?
F9 C36 C37 O7 178.8(3) . . . . ?
F8 C36 C37 C38 -123.0(3) . . . . ?
F7 C36 C37 C38 117.0(3) . . . . ?
F9 C36 C37 C38 -1.9(4) . . . . ?
O7 C37 C38 C39 2.1(5) . . . . ?
C36 C37 C38 C39 -177.0(3) . . . . ?
Gd1 O8 C39 C38 -11.2(5) . . . . ?
Gd1 O8 C39 C40 168.68(18) . . . . ?
C37 C38 C39 O8 -1.4(5) . . . . ?
C37 C38 C39 C40 178.8(3) . . . . ?
O8 C39 C40 F11 -69.3(4) . . . . ?
C38 C39 C40 F11 110.6(3) . . . . ?
O8 C39 C40 F12 50.9(4) . . . . ?
C38 C39 C40 F12 -129.2(3) . . . . ?
O8 C39 C40 F10 170.4(3) . . . . ?
C38 C39 C40 F10 -9.7(4) . . . . ?
Gd1 O9 C42 C43 10.3(5) . . . . ?
Gd1 O9 C42 C41 -166.9(2) . . . . ?
F14 C41 C42 O9 -35.8(4) . . . . ?
F13 C41 C42 O9 83.0(4) . . . . ?
F15 C41 C42 O9 -157.0(3) . . . . ?
F14 C41 C42 C43 146.6(3) . . . . ?
F13 C41 C42 C43 -94.6(4) . . . . ?
F15 C41 C42 C43 25.5(5) . . . . ?
O9 C42 C43 C44 0.9(6) . . . . ?
C41 C42 C43 C44 178.0(3) . . . . ?
Gd1 O10 C44 C43 -10.8(5) . . . . ?
Gd1 O10 C44 C45 170.0(2) . . . . ?
C42 C43 C44 O10 -0.4(6) . . . . ?
C42 C43 C44 C45 178.7(3) . . . . ?
O10 C44 C45 F18' -71.8(14) . . . . ?
C43 C44 C45 F18' 109.0(14) . . . . ?
O10 C44 C45 F17 93.0(6) . . . . ?
C43 C44 C45 F17 -86.3(6) . . . . ?
O10 C44 C45 F16 -139.4(5) . . . . ?
C43 C44 C45 F16 41.4(6) . . . . ?
O10 C44 C45 F18 -28.2(5) . . . . ?
C43 C44 C45 F18 152.6(4) . . . . ?
O10 C44 C45 F17' 58.4(9) . . . . ?
C43 C44 C45 F17' -120.9(8) . . . . ?
O10 C44 C45 F16' 160.5(7) . . . . ?
C43 C44 C45 F16' -18.8(8) . . . . ?
O11 N7 C46 N8 177.5(2) . . . . ?
C47 N7 C46 N8 4.9(3) . . . . ?
O11 N7 C46 C53 0.0(5) . . . . ?
C47 N7 C46 C53 -172.7(3) . . . . ?
O12 N8 C46 N7 -178.3(3) . . . . ?
C50 N8 C46 N7 5.0(3) . . . . ?
O12 N8 C46 C53 -0.7(5) . . . . ?
C50 N8 C46 C53 -177.4(3) . . . . ?
O11 N7 C47 C49 -64.3(3) . . . . ?
C46 N7 C47 C49 108.8(3) . . . . ?
O11 N7 C47 C48 54.0(3) . . . . ?
C46 N7 C47 C48 -132.8(3) . . . . ?
O11 N7 C47 C50 175.0(2) . . . . ?
C46 N7 C47 C50 -11.8(3) . . . . ?
O12 N8 C50 C51 50.2(4) . . . . ?
C46 N8 C50 C51 -133.0(3) . . . . ?
O12 N8 C50 C52 -67.7(3) . . . . ?
C46 N8 C50 C52 109.1(3) . . . . ?
O12 N8 C50 C47 171.4(3) . . . . ?
C46 N8 C50 C47 -11.8(3) . . . . ?
N7 C47 C50 N8 12.8(3) . . . . ?
C49 C47 C50 N8 -101.5(3) . . . . ?
C48 C47 C50 N8 129.9(3) . . . . ?
N7 C47 C50 C51 129.3(3) . . . . ?
C49 C47 C50 C51 15.0(4) . . . . ?
C48 C47 C50 C51 -113.6(3) . . . . ?
N7 C47 C50 C52 -102.0(3) . . . . ?
C49 C47 C50 C52 143.7(3) . . . . ?
C48 C47 C50 C52 15.1(4) . . . . ?
N7 C46 C53 C58 32.6(5) . . . . ?
N8 C46 C53 C58 -144.6(3) . . . . ?
N7 C46 C53 C54 -149.0(3) . . . . ?
N8 C46 C53 C54 33.9(4) . . . . ?
C58 C53 C54 C55 0.1(4) . . . . ?
C46 C53 C54 C55 -178.4(3) . . . . ?
C53 C54 C55 C56 1.3(5) . . . . ?
C59 N9 C56 C55 173.4(3) . . . . ?
C60 N9 C56 C55 15.3(4) . . . . ?
C59 N9 C56 C57 -7.6(4) . . . . ?
C60 N9 C56 C57 -165.7(3) . . . . ?
C54 C55 C56 N9 177.3(3) . . . . ?
C54 C55 C56 C57 -1.8(4) . . . . ?
N9 C56 C57 C58 -178.2(3) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C53 0.5(4) . . . . ?
C54 C53 C58 C57 -1.0(4) . . . . ?
C46 C53 C58 C57 177.5(3) . . . . ?
Gd2 O13 C62 C66 18.4(5) . . . 2 ?
Gd2 O13 C62 C61' -171.6(3) . . . . ?
Gd2 O13 C62 C61 -148.9(4) . . . . ?
F21' C61' C62 O13 41.2(7) . . . . ?
F19' C61' C62 O13 -78.9(6) . . . . ?
F20' C61' C62 O13 160.0(5) . . . . ?
F21' C61' C62 C66 -147.6(5) . . . 2 ?
F19' C61' C62 C66 92.3(6) . . . 2 ?
F20' C61' C62 C66 -28.9(7) . . . 2 ?
F21' C61' C62 C61 -60.6(16) . . . . ?
F19' C61' C62 C61 179(2) . . . . ?
F20' C61' C62 C61 58.1(15) . . . . ?
F21 C61 C62 O13 -43.5(9) . . . . ?
F19 C61 C62 O13 77.1(8) . . . . ?
F20 C61 C62 O13 -162.9(7) . . . . ?
F21 C61 C62 C66 147.4(7) . . . 2 ?
F19 C61 C62 C66 -91.9(8) . . . 2 ?
F20 C61 C62 C66 28.0(9) . . . 2 ?
F21 C61 C62 C61' 43.9(14) . . . . ?
F19 C61 C62 C61' 165(2) . . . . ?
F20 C61 C62 C61' -75.5(17) . . . . ?
Gd2 O14 C65 C66 -10.9(5) . . . . ?
Gd2 O14 C65 C64 167.42(19) . . . . ?
F24 C64 C65 O14 160.3(3) . . . . ?
F22 C64 C65 O14 -77.5(4) . . . . ?
F23 C64 C65 O14 39.5(4) . . . . ?
F24 C64 C65 C66 -21.1(4) . . . . ?
F22 C64 C65 C66 101.0(3) . . . . ?
F23 C64 C65 C66 -141.9(3) . . . . ?
O14 C65 C66 C62 -3.0(5) . . . 2 ?
C64 C65 C66 C62 178.7(3) . . . 2 ?
Gd2 O15 C68 C69 -0.3(4) . . . . ?
Gd2 O15 C68 C67 179.49(19) . . . . ?
F25 C67 C68 O15 56.5(5) . . . . ?
F26 C67 C68 O15 -61.4(4) . . . . ?
F27 C67 C68 O15 178.4(3) . . . . ?
F25 C67 C68 C69 -123.7(4) . . . . ?
F26 C67 C68 C69 118.4(3) . . . . ?
F27 C67 C68 C69 -1.8(4) . . . . ?
O15 C68 C69 C68 0.2(2) . . . 2 ?
C67 C68 C69 C68 -179.7(3) . . . 2 ?
C70 C71 C72 C73' -178.4(7) . . . . ?
C70 C71 C72 C73 178.6(10) . . . . ?
C71 C72 C73 C74 156.7(11) . . . . ?
C73' C72 C73 C74 83(25) . . . . ?
C72 C73 C74 C75 -102.3(17) . . . . ?
C73 C74 C75 C76 -42.7(17) . . . . ?
C71 C72 C73' C74' 85.4(12) . . . . ?
C73 C72 C73' C74' -167(26) . . . . ?
C72 C73' C74' C75' 175.5(9) . . . . ?
C73' C74' C75' C76' 70.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1063970'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C149 H173 F54 La3 N18 O30'
_chemical_formula_weight         4138.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   50.575(6)
_cell_length_b                   12.6932(12)
_cell_length_c                   28.871(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.922(3)
_cell_angle_gamma                90.00
_cell_volume                     18198(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    23385
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8360
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8409
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            68912
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15954
_reflns_number_gt                14918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+56.3099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15954
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.141226(4) 0.333365(17) 0.080254(8) 0.02776(8) Uani 1 1 d . . .
La2 La 0.0000 0.83035(2) 0.2500 0.02631(9) Uani 1 2 d S . .
F1 F 0.18458(7) -0.0243(2) 0.04050(16) 0.0934(12) Uani 1 1 d U . .
F2 F 0.20154(11) 0.0061(3) 0.11061(15) 0.1218(17) Uani 1 1 d U . .
F3 F 0.22517(6) 0.0214(2) 0.05838(16) 0.0915(12) Uani 1 1 d U . .
F4 F 0.23816(5) 0.4538(2) 0.07067(10) 0.0603(8) Uani 1 1 d U . .
F5 F 0.24286(6) 0.3620(2) 0.01084(12) 0.0707(9) Uani 1 1 d U . .
F6 F 0.21413(5) 0.4878(2) 0.00330(11) 0.0585(7) Uani 1 1 d U . .
F7 F 0.10960(10) 0.6306(3) -0.04341(13) 0.1025(14) Uani 1 1 d U . .
F8 F 0.10567(7) 0.4872(3) -0.08302(10) 0.0779(10) Uani 1 1 d U . .
F9 F 0.07105(7) 0.5702(3) -0.07177(11) 0.0771(10) Uani 1 1 d U . .
F10 F 0.02505(5) 0.4319(3) 0.03834(13) 0.0749(9) Uani 1 1 d U . .
F11 F 0.03909(6) 0.2780(2) 0.05904(15) 0.0845(11) Uani 1 1 d U . .
F12 F 0.04510(6) 0.4049(4) 0.10867(12) 0.0901(12) Uani 1 1 d U . .
F13 F 0.13280(9) -0.0216(3) 0.16347(16) 0.1033(13) Uani 1 1 d U . .
F14 F 0.10548(7) 0.0773(3) 0.18904(14) 0.0862(11) Uani 1 1 d U . .
F15 F 0.14155(10) 0.0335(4) 0.23480(15) 0.1279(18) Uani 1 1 d U . .
F16 F 0.22789(14) 0.1931(6) 0.2237(4) 0.098(4) Uani 0.548(11) 1 d PU A 1
F17 F 0.2150(2) 0.3450(11) 0.2464(4) 0.101(4) Uani 0.548(11) 1 d PU A 1
F18 F 0.23120(11) 0.3306(6) 0.1854(3) 0.065(2) Uani 0.548(11) 1 d PU A 1
F16' F 0.21660(18) 0.2461(9) 0.2594(3) 0.091(4) Uani 0.452(11) 1 d PU A 2
F17' F 0.2163(2) 0.3942(8) 0.2285(5) 0.088(4) Uani 0.452(11) 1 d PU A 2
F18' F 0.2320(2) 0.2588(14) 0.1979(5) 0.112(4) Uani 0.452(11) 1 d PU A 2
C61 C 0.0358(2) 0.4814(9) 0.2382(4) 0.036(3) Uani 0.404(7) 1 d PDU B 1
F19 F 0.01895(16) 0.4309(6) 0.2611(3) 0.075(3) Uani 0.404(7) 1 d PDU B 1
F20 F 0.0408(3) 0.4144(17) 0.2047(5) 0.050(4) Uani 0.404(7) 1 d PDU B 1
F21 F 0.05901(16) 0.4926(8) 0.2689(4) 0.075(4) Uani 0.404(7) 1 d PDU B 1
C61' C 0.04483(17) 0.5036(8) 0.2324(3) 0.047(3) Uani 0.596(7) 1 d PDU B 2
F19' F 0.06974(9) 0.5253(4) 0.2265(2) 0.075(2) Uani 0.596(7) 1 d PDU B 2
F20' F 0.0376(3) 0.4120(13) 0.2107(4) 0.076(4) Uani 0.596(7) 1 d PDU B 2
F21' F 0.04628(16) 0.4861(6) 0.2786(2) 0.073(2) Uani 0.596(7) 1 d PDU B 2
F22 F 0.04615(5) 0.6496(3) 0.40382(10) 0.0623(8) Uani 1 1 d U . .
F23 F 0.01684(7) 0.7434(3) 0.42705(11) 0.0833(11) Uani 1 1 d U . .
F24 F 0.01202(7) 0.5767(3) 0.42340(11) 0.0918(13) Uani 1 1 d U . .
F25 F 0.02869(11) 1.1370(4) 0.36693(16) 0.137(2) Uani 1 1 d U . .
F26 F -0.01237(12) 1.1369(4) 0.36185(18) 0.141(2) Uani 1 1 d U . .
F27 F 0.00582(10) 1.2593(3) 0.33243(13) 0.1054(14) Uani 1 1 d U . .
O1 O 0.14171(5) 0.5049(2) 0.11846(9) 0.0353(6) Uani 1 1 d . . .
O2 O 0.18495(8) 0.6256(3) 0.26557(13) 0.0664(10) Uani 1 1 d . . .
O3 O 0.11564(5) 0.2305(2) 0.01483(10) 0.0334(6) Uani 1 1 d . . .
O4 O 0.13374(6) -0.0566(2) -0.07416(11) 0.0459(7) Uani 1 1 d . . .
O5 O 0.16871(5) 0.1699(2) 0.07082(11) 0.0364(7) Uani 1 1 d . . .
O6 O 0.18173(5) 0.3807(2) 0.04846(9) 0.0320(6) Uani 1 1 d . . .
O7 O 0.12107(5) 0.4560(2) 0.01416(9) 0.0333(6) Uani 1 1 d . . .
O8 O 0.09224(5) 0.3661(2) 0.08110(10) 0.0327(6) Uani 1 1 d . . .
O9 O 0.13190(5) 0.2010(2) 0.13817(10) 0.0390(7) Uani 1 1 d . . .
O10 O 0.17922(5) 0.3288(2) 0.15055(11) 0.0395(7) Uani 1 1 d . . .
O11 O 0.04755(5) 0.8813(2) 0.25548(10) 0.0326(6) Uani 1 1 d . . .
O12 O 0.12262(6) 0.7210(3) 0.21554(11) 0.0536(9) Uani 1 1 d . . .
O13 O 0.02774(5) 0.6672(2) 0.24510(10) 0.0339(6) Uani 1 1 d . B .
O14 O 0.00879(5) 0.7596(2) 0.33195(9) 0.0332(6) Uani 1 1 d . . .
O15 O 0.00341(5) 0.9944(2) 0.29993(10) 0.0348(6) Uani 1 1 d . . .
N1 N 0.15741(6) 0.5583(3) 0.15188(12) 0.0331(7) Uani 1 1 d . . .
N2 N 0.17788(7) 0.6148(3) 0.22062(13) 0.0437(9) Uani 1 1 d . . .
N3 N 0.10401(12) 0.2433(4) 0.29116(18) 0.0762(15) Uani 1 1 d . . .
N4 N 0.11551(6) 0.1361(2) -0.00364(11) 0.0298(7) Uani 1 1 d . . .
N5 N 0.12400(6) 0.0007(2) -0.04509(12) 0.0332(7) Uani 1 1 d . . .
N6 N 0.20780(7) 0.3403(3) -0.10988(13) 0.0438(9) Uani 1 1 d . . .
N7 N 0.07129(6) 0.8354(2) 0.25864(12) 0.0298(7) Uani 1 1 d . . .
N8 N 0.10666(6) 0.7599(3) 0.24016(12) 0.0355(8) Uani 1 1 d . . .
N9 N 0.03531(7) 0.8039(3) 0.02710(12) 0.0367(8) Uani 1 1 d . . .
C1 C 0.15965(8) 0.5422(3) 0.19783(14) 0.0361(9) Uani 1 1 d . . .
C2 C 0.17235(9) 0.6533(3) 0.13909(16) 0.0403(10) Uani 1 1 d . . .
C3 C 0.18646(12) 0.6237(5) 0.0989(2) 0.0727(18) Uani 1 1 d . . .
H3A H 0.1976 0.5609 0.1076 0.109 Uiso 1 1 calc R . .
H3B H 0.1979 0.6822 0.0926 0.109 Uiso 1 1 calc R . .
H3C H 0.1730 0.6089 0.0705 0.109 Uiso 1 1 calc R . .
C4 C 0.15115(10) 0.7380(4) 0.12314(18) 0.0521(12) Uani 1 1 d . . .
H4A H 0.1375 0.7106 0.0973 0.078 Uiso 1 1 calc R . .
H4B H 0.1598 0.8001 0.1123 0.078 Uiso 1 1 calc R . .
H4C H 0.1426 0.7576 0.1496 0.078 Uiso 1 1 calc R . .
C5 C 0.19122(10) 0.6753(4) 0.18719(19) 0.0504(12) Uani 1 1 d . . .
C6 C 0.21944(11) 0.6273(6) 0.1912(3) 0.092(2) Uani 1 1 d . . .
H6A H 0.2290 0.6317 0.2240 0.139 Uiso 1 1 calc R . .
H6B H 0.2294 0.6663 0.1708 0.139 Uiso 1 1 calc R . .
H6C H 0.2178 0.5533 0.1813 0.139 Uiso 1 1 calc R . .
C7 C 0.19301(15) 0.7911(5) 0.2021(2) 0.086(2) Uani 1 1 d . . .
H7A H 0.1748 0.8193 0.2006 0.129 Uiso 1 1 calc R . .
H7B H 0.2022 0.8313 0.1807 0.129 Uiso 1 1 calc R . .
H7C H 0.2032 0.7970 0.2344 0.129 Uiso 1 1 calc R . .
C8 C 0.14542(9) 0.4640(3) 0.22115(15) 0.0395(10) Uani 1 1 d . . .
C9 C 0.15676(11) 0.4259(4) 0.26665(16) 0.0535(12) Uani 1 1 d . . .
H9 H 0.1740 0.4500 0.2820 0.064 Uiso 1 1 calc R . .
C10 C 0.14294(14) 0.3540(4) 0.28898(18) 0.0611(15) Uani 1 1 d . . .
H10 H 0.1509 0.3304 0.3197 0.073 Uiso 1 1 calc R . .
C11 C 0.11757(13) 0.3147(4) 0.2677(2) 0.0606(15) Uani 1 1 d . . .
C12 C 0.10682(10) 0.3503(4) 0.22154(19) 0.0512(12) Uani 1 1 d . . .
H12 H 0.0900 0.3236 0.2054 0.061 Uiso 1 1 calc R . .
C13 C 0.12051(8) 0.4236(4) 0.19963(16) 0.0434(11) Uani 1 1 d . . .
H13 H 0.1127 0.4472 0.1689 0.052 Uiso 1 1 calc R . .
C14 C 0.1142(2) 0.2205(5) 0.3405(2) 0.108(3) Uani 1 1 d . . .
H14A H 0.1322 0.1893 0.3440 0.162 Uiso 1 1 calc R . .
H14B H 0.1021 0.1709 0.3521 0.162 Uiso 1 1 calc R . .
H14C H 0.1153 0.2859 0.3588 0.162 Uiso 1 1 calc R . .
C15 C 0.07633(14) 0.2140(5) 0.2713(3) 0.102(3) Uani 1 1 d . . .
H15A H 0.0646 0.2752 0.2718 0.153 Uiso 1 1 calc R . .
H15B H 0.0706 0.1570 0.2900 0.153 Uiso 1 1 calc R . .
H15C H 0.0752 0.1903 0.2387 0.153 Uiso 1 1 calc R . .
C16 C 0.13113(7) 0.1026(3) -0.03315(13) 0.0291(8) Uani 1 1 d . . .
C17 C 0.09311(8) 0.0605(3) 0.00093(15) 0.0342(9) Uani 1 1 d . . .
C18 C 0.06785(8) 0.1047(4) -0.03122(19) 0.0501(12) Uani 1 1 d . . .
H18A H 0.0644 0.1763 -0.0211 0.075 Uiso 1 1 calc R . .
H18B H 0.0524 0.0597 -0.0292 0.075 Uiso 1 1 calc R . .
H18C H 0.0707 0.1063 -0.0639 0.075 Uiso 1 1 calc R . .
C19 C 0.08909(10) 0.0574(4) 0.05160(17) 0.0495(12) Uani 1 1 d . . .
H19A H 0.1063 0.0414 0.0725 0.074 Uiso 1 1 calc R . .
H19B H 0.0759 0.0027 0.0550 0.074 Uiso 1 1 calc R . .
H19C H 0.0825 0.1259 0.0601 0.074 Uiso 1 1 calc R . .
C20 C 0.10411(8) -0.0431(3) -0.01723(15) 0.0355(9) Uani 1 1 d . . .
C21 C 0.12017(10) -0.1114(4) 0.02191(18) 0.0537(12) Uani 1 1 d . . .
H21A H 0.1288 -0.1691 0.0078 0.081 Uiso 1 1 calc R . .
H21B H 0.1080 -0.1406 0.0413 0.081 Uiso 1 1 calc R . .
H21C H 0.1340 -0.0684 0.0417 0.081 Uiso 1 1 calc R . .
C22 C 0.08327(10) -0.1082(4) -0.04978(19) 0.0550(13) Uani 1 1 d . . .
H22A H 0.0758 -0.0666 -0.0778 0.083 Uiso 1 1 calc R . .
H22B H 0.0688 -0.1280 -0.0332 0.083 Uiso 1 1 calc R . .
H22C H 0.0918 -0.1719 -0.0593 0.083 Uiso 1 1 calc R . .
C23 C 0.15146(7) 0.1641(3) -0.05112(14) 0.0292(8) Uani 1 1 d . . .
C24 C 0.17343(7) 0.1141(3) -0.06588(14) 0.0330(9) Uani 1 1 d . . .
H24 H 0.1755 0.0398 -0.0630 0.040 Uiso 1 1 calc R . .
C25 C 0.19201(8) 0.1728(3) -0.08457(15) 0.0366(10) Uani 1 1 d . . .
H25 H 0.2067 0.1378 -0.0940 0.044 Uiso 1 1 calc R . .
C26 C 0.18967(8) 0.2829(3) -0.09004(14) 0.0348(9) Uani 1 1 d . . .
C27 C 0.16814(8) 0.3322(3) -0.07383(15) 0.0345(9) Uani 1 1 d . . .
H27 H 0.1664 0.4067 -0.0757 0.041 Uiso 1 1 calc R . .
C28 C 0.14954(8) 0.2739(3) -0.05519(13) 0.0308(8) Uani 1 1 d . . .
H28 H 0.1351 0.3092 -0.0449 0.037 Uiso 1 1 calc R . .
C29 C 0.22549(9) 0.2874(4) -0.13670(17) 0.0503(12) Uani 1 1 d . . .
H29A H 0.2366 0.2357 -0.1165 0.076 Uiso 1 1 calc R . .
H29B H 0.2372 0.3394 -0.1478 0.076 Uiso 1 1 calc R . .
H29C H 0.2146 0.2514 -0.1638 0.076 Uiso 1 1 calc R . .
C30 C 0.20301(10) 0.4528(4) -0.11924(18) 0.0537(12) Uani 1 1 d . . .
H30A H 0.1855 0.4623 -0.1403 0.081 Uiso 1 1 calc R . .
H30B H 0.2173 0.4814 -0.1342 0.081 Uiso 1 1 calc R . .
H30C H 0.2030 0.4898 -0.0895 0.081 Uiso 1 1 calc R . .
C31 C 0.20106(9) 0.0397(4) 0.06832(18) 0.0472(11) Uani 1 1 d . . .
C32 C 0.19183(8) 0.1546(3) 0.06219(15) 0.0343(9) Uani 1 1 d . . .
C33 C 0.20950(8) 0.2286(3) 0.04868(15) 0.0352(9) Uani 1 1 d . . .
H33 H 0.2265 0.2055 0.0432 0.042 Uiso 1 1 calc R . .
C34 C 0.20296(8) 0.3344(3) 0.04316(14) 0.0318(9) Uani 1 1 d . . .
C35 C 0.22467(8) 0.4098(3) 0.03114(15) 0.0381(10) Uani 1 1 d . . .
C36 C 0.09572(10) 0.5412(3) -0.05141(16) 0.0456(11) Uani 1 1 d . . .
C37 C 0.09743(8) 0.4791(3) -0.00526(14) 0.0326(9) Uani 1 1 d . . .
C38 C 0.07335(8) 0.4553(3) 0.00975(15) 0.0357(9) Uani 1 1 d . . .
H38 H 0.0568 0.4764 -0.0093 0.043 Uiso 1 1 calc R . .
C39 C 0.07292(7) 0.4018(3) 0.05163(15) 0.0326(9) Uani 1 1 d . . .
C40 C 0.04527(8) 0.3791(4) 0.06470(17) 0.0435(11) Uani 1 1 d . . .
C41 C 0.13141(12) 0.0609(5) 0.1907(2) 0.0621(14) Uani 1 1 d . . .
C42 C 0.14548(9) 0.1572(4) 0.17362(17) 0.0435(11) Uani 1 1 d . . .
C43 C 0.17125(10) 0.1827(4) 0.19759(18) 0.0511(12) Uani 1 1 d . . .
H43 H 0.1791 0.1416 0.2242 0.061 Uiso 1 1 calc R . .
C44 C 0.18596(9) 0.2664(4) 0.18404(17) 0.0447(11) Uani 1 1 d . A .
C45 C 0.21421(11) 0.2880(5) 0.2133(2) 0.0669(16) Uani 1 1 d . . .
C46 C 0.08124(7) 0.7983(3) 0.22230(14) 0.0308(8) Uani 1 1 d . . .
C47 C 0.09056(8) 0.8328(3) 0.30517(15) 0.0360(9) Uani 1 1 d . . .
C48 C 0.07620(9) 0.7850(5) 0.34235(16) 0.0535(13) Uani 1 1 d . . .
H48A H 0.0623 0.8338 0.3487 0.080 Uiso 1 1 calc R . .
H48B H 0.0893 0.7726 0.3715 0.080 Uiso 1 1 calc R . .
H48C H 0.0678 0.7181 0.3307 0.080 Uiso 1 1 calc R . .
C49 C 0.09859(9) 0.9463(4) 0.31755(19) 0.0535(12) Uani 1 1 d . . .
H49A H 0.1070 0.9766 0.2927 0.080 Uiso 1 1 calc R . .
H49B H 0.1114 0.9481 0.3476 0.080 Uiso 1 1 calc R . .
H49C H 0.0825 0.9872 0.3203 0.080 Uiso 1 1 calc R . .
C50 C 0.11362(8) 0.7608(3) 0.29289(14) 0.0348(9) Uani 1 1 d . . .
C51 C 0.14201(8) 0.8069(4) 0.30802(17) 0.0446(11) Uani 1 1 d . . .
H51A H 0.1553 0.7573 0.2999 0.067 Uiso 1 1 calc R . .
H51B H 0.1457 0.8189 0.3422 0.067 Uiso 1 1 calc R . .
H51C H 0.1432 0.8739 0.2916 0.067 Uiso 1 1 calc R . .
C52 C 0.11352(11) 0.6475(4) 0.30938(18) 0.0527(12) Uani 1 1 d . . .
H52A H 0.0957 0.6164 0.2979 0.079 Uiso 1 1 calc R . .
H52B H 0.1175 0.6454 0.3439 0.079 Uiso 1 1 calc R . .
H52C H 0.1272 0.6074 0.2970 0.079 Uiso 1 1 calc R . .
C53 C 0.06890(7) 0.7986(3) 0.17269(14) 0.0296(8) Uani 1 1 d . . .
C54 C 0.07429(7) 0.7182(3) 0.14237(14) 0.0328(9) Uani 1 1 d . . .
H54 H 0.0860 0.6622 0.1547 0.039 Uiso 1 1 calc R . .
C55 C 0.06292(8) 0.7190(3) 0.09511(15) 0.0342(9) Uani 1 1 d . . .
H55 H 0.0668 0.6628 0.0756 0.041 Uiso 1 1 calc R . .
C56 C 0.04570(7) 0.8013(3) 0.07484(14) 0.0303(8) Uani 1 1 d . . .
C57 C 0.04014(7) 0.8810(3) 0.10564(14) 0.0320(9) Uani 1 1 d . . .
H57 H 0.0285 0.9372 0.0934 0.038 Uiso 1 1 calc R . .
C58 C 0.05124(7) 0.8796(3) 0.15327(14) 0.0311(8) Uani 1 1 d . . .
H58 H 0.0469 0.9340 0.1731 0.037 Uiso 1 1 calc R . .
C59 C 0.01543(9) 0.8828(4) 0.00816(16) 0.0426(10) Uani 1 1 d . . .
H59A H -0.0013 0.8693 0.0196 0.064 Uiso 1 1 calc R . .
H59B H 0.0119 0.8795 -0.0264 0.064 Uiso 1 1 calc R . .
H59C H 0.0223 0.9529 0.0185 0.064 Uiso 1 1 calc R . .
C60 C 0.03595(9) 0.7089(3) -0.00121(16) 0.0421(10) Uani 1 1 d . . .
H60A H 0.0547 0.6864 0.0007 0.063 Uiso 1 1 calc R . .
H60B H 0.0278 0.7238 -0.0341 0.063 Uiso 1 1 calc R . .
H60C H 0.0258 0.6527 0.0108 0.063 Uiso 1 1 calc R . .
C62 C 0.02525(8) 0.5917(3) 0.21633(16) 0.0368(9) Uani 1 1 d . . .
C64 C 0.01967(9) 0.6591(4) 0.40115(16) 0.0435(11) Uani 1 1 d . . .
C65 C 0.00485(8) 0.6727(3) 0.35007(15) 0.0330(9) Uani 1 1 d . . .
C66 C -0.01045(8) 0.5876(3) 0.32946(16) 0.0384(10) Uani 1 1 d . . .
H66 H -0.0108 0.5248 0.3473 0.046 Uiso 1 1 calc R . .
C67 C 0.00613(12) 1.1579(4) 0.33806(19) 0.0553(13) Uani 1 1 d . . .
C68 C 0.00293(8) 1.0927(3) 0.29292(15) 0.0355(9) Uani 1 1 d . . .
C69 C 0.0000 1.1461(4) 0.2500 0.0411(15) Uani 1 2 d S . .
H69 H 0.0000 1.2210 0.2500 0.049 Uiso 1 2 calc SR . .
C70 C 0.20747(16) 0.0037(6) 0.3076(3) 0.098(2) Uani 1 1 d . . .
H70A H 0.2172 0.0369 0.2851 0.147 Uiso 1 1 calc R . .
H70B H 0.1923 -0.0371 0.2903 0.147 Uiso 1 1 calc R . .
H70C H 0.2197 -0.0431 0.3286 0.147 Uiso 1 1 calc R . .
C71 C 0.1968(2) 0.0898(8) 0.3370(3) 0.142(4) Uani 1 1 d D C .
H71A H 0.1856 0.1394 0.3151 0.170 Uiso 1 1 calc R . .
H71B H 0.1849 0.0559 0.3562 0.170 Uiso 1 1 calc R . .
C72 C 0.2168(2) 0.1487(8) 0.3678(3) 0.147(4) Uani 1 1 d D . .
H72A H 0.2303 0.1733 0.3506 0.177 Uiso 0.432(8) 1 d PR C 1
H72B H 0.2256 0.0975 0.3905 0.177 Uiso 0.432(8) 1 d PR C 1
H72C H 0.2298 0.1768 0.3504 0.177 Uiso 0.568(8) 1 d PR C 2
H72D H 0.2263 0.0972 0.3897 0.177 Uiso 0.568(8) 1 d PR C 2
C73 C 0.2094(4) 0.2352(15) 0.3980(6) 0.152(4) Uani 0.432(8) 1 d PDU C 1
H73A H 0.1928 0.2154 0.4092 0.182 Uiso 0.432(8) 1 calc PR C 1
H73B H 0.2056 0.2999 0.3787 0.182 Uiso 0.432(8) 1 calc PR C 1
C74 C 0.2318(3) 0.2588(15) 0.4410(5) 0.124(4) Uani 0.432(8) 1 d PDU C 1
H74A H 0.2478 0.2146 0.4396 0.148 Uiso 0.432(8) 1 calc PR C 1
H74B H 0.2373 0.3336 0.4405 0.148 Uiso 0.432(8) 1 calc PR C 1
C75 C 0.2215(4) 0.235(3) 0.4863(6) 0.293(17) Uani 0.432(8) 1 d PDU C 1
H75A H 0.2309 0.2805 0.5123 0.351 Uiso 0.432(8) 1 calc PR C 1
H75B H 0.2249 0.1608 0.4955 0.351 Uiso 0.432(8) 1 calc PR C 1
C76 C 0.1909(3) 0.2579(14) 0.4772(6) 0.088(3) Uani 0.432(8) 1 d PDU C 1
H76A H 0.1872 0.3156 0.4976 0.132 Uiso 0.432(8) 1 calc PR C 1
H76B H 0.1813 0.1945 0.4841 0.132 Uiso 0.432(8) 1 calc PR C 1
H76C H 0.1848 0.2778 0.4441 0.132 Uiso 0.432(8) 1 calc PR C 1
C73' C 0.2067(4) 0.2345(10) 0.3967(5) 0.152(4) Uani 0.568(8) 1 d PDU C 2
H73C H 0.1903 0.2671 0.3783 0.182 Uiso 0.568(8) 1 calc PR C 2
H73D H 0.2206 0.2900 0.4046 0.182 Uiso 0.568(8) 1 calc PR C 2
C74' C 0.2006(3) 0.1862(10) 0.4418(5) 0.124(4) Uani 0.568(8) 1 d PDU C 2
H74C H 0.1848 0.1389 0.4339 0.148 Uiso 0.568(8) 1 calc PR C 2
H74D H 0.2162 0.1436 0.4573 0.148 Uiso 0.568(8) 1 calc PR C 2
C75' C 0.1947(4) 0.271(2) 0.4756(5) 0.293(17) Uani 0.568(8) 1 d PDU C 2
H75C H 0.2097 0.3222 0.4811 0.351 Uiso 0.568(8) 1 calc PR C 2
H75D H 0.1935 0.2383 0.5063 0.351 Uiso 0.568(8) 1 calc PR C 2
C76' C 0.1683(3) 0.3288(8) 0.4562(5) 0.088(3) Uani 0.568(8) 1 d PDU C 2
H76D H 0.1701 0.3668 0.4274 0.132 Uiso 0.568(8) 1 calc PR C 2
H76E H 0.1644 0.3789 0.4798 0.132 Uiso 0.568(8) 1 calc PR C 2
H76F H 0.1536 0.2776 0.4490 0.132 Uiso 0.568(8) 1 calc PR C 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
La1 O1 2.439(3) . ?
La1 O3 2.454(3) . ?
La1 O6 2.472(2) . ?
La1 O9 2.478(3) . ?
La1 O8 2.517(2) . ?
La1 O10 2.517(3) . ?
La1 O7 2.523(3) . ?
La1 O5 2.541(3) . ?
La2 O11 2.466(2) 2 ?
La2 O11 2.466(2) . ?
La2 O14 2.491(3) . ?
La2 O14 2.491(3) 2 ?
La2 O15 2.520(3) . ?
La2 O13 2.520(2) . ?
La2 O15 2.520(3) 2 ?
La2 O13 2.520(3) 2 ?
F1 C31 1.321(6) . ?
F2 C31 1.289(6) . ?
F3 C31 1.325(5) . ?
F4 C35 1.336(5) . ?
F5 C35 1.327(5) . ?
F6 C35 1.322(5) . ?
F7 C36 1.331(6) . ?
F8 C36 1.316(5) . ?
F9 C36 1.326(5) . ?
F10 C40 1.334(5) . ?
F11 C40 1.323(6) . ?
F12 C40 1.313(5) . ?
F13 C41 1.318(7) . ?
F14 C41 1.320(6) . ?
F15 C41 1.327(6) . ?
F16 C45 1.393(9) . ?
F17 C45 1.193(11) . ?
F18 C45 1.393(9) . ?
F16' C45 1.415(11) . ?
F17' C45 1.414(13) . ?
F18' C45 1.138(11) . ?
C61 F19 1.336(9) . ?
C61 F21 1.339(9) . ?
C61 F20 1.348(9) . ?
C61 C62 1.585(13) . ?
C61' F19' 1.332(8) . ?
C61' F20' 1.339(9) . ?
C61' F21' 1.340(8) . ?
C61' C62 1.507(11) . ?
F22 C64 1.332(5) . ?
F23 C64 1.328(6) . ?
F24 C64 1.323(5) . ?
F25 C67 1.307(6) . ?
F26 C67 1.289(7) . ?
F27 C67 1.297(6) . ?
O1 N1 1.316(4) . ?
O2 N2 1.287(5) . ?
O3 N4 1.311(4) . ?
O4 N5 1.278(4) . ?
O5 C32 1.256(5) . ?
O6 C34 1.258(4) . ?
O7 C37 1.255(5) . ?
O8 C39 1.252(5) . ?
O9 C42 1.250(5) . ?
O10 C44 1.246(5) . ?
O11 N7 1.322(4) . ?
O12 N8 1.272(4) . ?
O13 C62 1.259(5) . ?
O14 C65 1.253(5) . ?
O15 C68 1.263(5) . ?
N1 C1 1.326(5) . ?
N1 C2 1.506(5) . ?
N2 C1 1.379(5) . ?
N2 C5 1.491(6) . ?
N3 C11 1.388(7) . ?
N3 C14 1.449(9) . ?
N3 C15 1.457(9) . ?
N4 C16 1.336(5) . ?
N4 C17 1.509(5) . ?
N5 C16 1.369(5) . ?
N5 C20 1.508(5) . ?
N6 C26 1.377(5) . ?
N6 C29 1.453(6) . ?
N6 C30 1.465(6) . ?
N7 C46 1.333(5) . ?
N7 C47 1.503(5) . ?
N8 C46 1.380(5) . ?
N8 C50 1.496(5) . ?
N9 C56 1.379(5) . ?
N9 C59 1.451(5) . ?
N9 C60 1.461(5) . ?
C1 C8 1.463(6) . ?
C2 C3 1.521(6) . ?
C2 C4 1.526(7) . ?
C2 C5 1.554(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.529(7) . ?
C5 C6 1.536(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.393(6) . ?
C8 C9 1.415(6) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(8) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.462(5) . ?
C17 C19 1.515(6) . ?
C17 C18 1.536(6) . ?
C17 C20 1.557(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.517(6) . ?
C20 C21 1.530(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.402(5) . ?
C23 C24 1.414(5) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.410(6) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(6) . ?
C32 C33 1.402(6) . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.545(5) . ?
C36 C37 1.537(6) . ?
C37 C38 1.401(6) . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.543(5) . ?
C41 C42 1.541(7) . ?
C42 C43 1.393(7) . ?
C43 C44 1.395(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.541(7) . ?
C46 C53 1.450(6) . ?
C47 C49 1.520(6) . ?
C47 C48 1.531(6) . ?
C47 C50 1.574(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.516(6) . ?
C50 C51 1.535(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.405(5) . ?
C53 C58 1.407(5) . ?
C54 C55 1.377(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.414(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.411(5) . ?
C57 C58 1.383(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C66 1.391(6) 2 ?
C64 C65 1.532(6) . ?
C65 C66 1.395(6) . ?
C66 C62 1.391(6) 2 ?
C66 H66 0.9500 . ?
C67 C68 1.526(6) . ?
C68 C69 1.396(5) . ?
C69 C68 1.396(5) 2 ?
C69 H69 0.9500 . ?
C70 C71 1.544(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.426(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.492(10) . ?
C72 C73' 1.517(9) . ?
C72 H72A 0.9677 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9676 . ?
C72 H72D 0.9702 . ?
C73 C74 1.544(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.529(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.546(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73' C74' 1.524(10) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.518(10) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C76' 1.534(11) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O3 141.44(9) . . ?
O1 La1 O6 90.76(9) . . ?
O3 La1 O6 101.34(9) . . ?
O1 La1 O9 106.68(9) . . ?
O3 La1 O9 91.05(10) . . ?
O6 La1 O9 133.80(9) . . ?
O1 La1 O8 76.92(9) . . ?
O3 La1 O8 73.67(9) . . ?
O6 La1 O8 148.20(9) . . ?
O9 La1 O8 77.99(9) . . ?
O1 La1 O10 73.46(9) . . ?
O3 La1 O10 144.98(9) . . ?
O6 La1 O10 75.25(9) . . ?
O9 La1 O10 69.77(10) . . ?
O8 La1 O10 126.76(9) . . ?
O1 La1 O7 76.08(9) . . ?
O3 La1 O7 70.58(9) . . ?
O6 La1 O7 79.28(8) . . ?
O9 La1 O7 145.82(9) . . ?
O8 La1 O7 69.39(8) . . ?
O10 La1 O7 139.58(9) . . ?
O1 La1 O5 144.97(9) . . ?
O3 La1 O5 72.68(9) . . ?
O6 La1 O5 69.51(9) . . ?
O9 La1 O5 72.33(9) . . ?
O8 La1 O5 134.06(9) . . ?
O10 La1 O5 73.63(9) . . ?
O7 La1 O5 125.00(9) . . ?
O11 La2 O11 149.61(12) 2 . ?
O11 La2 O14 98.73(8) 2 . ?
O11 La2 O14 92.12(9) . . ?
O11 La2 O14 92.12(9) 2 2 ?
O11 La2 O14 98.74(8) . 2 ?
O14 La2 O14 137.75(12) . 2 ?
O11 La2 O15 77.31(9) 2 . ?
O11 La2 O15 77.67(8) . . ?
O14 La2 O15 76.93(9) . . ?
O14 La2 O15 145.27(9) 2 . ?
O11 La2 O13 139.30(9) 2 . ?
O11 La2 O13 70.88(9) . . ?
O14 La2 O13 75.88(9) . . ?
O14 La2 O13 69.61(9) 2 . ?
O15 La2 O13 137.11(9) . . ?
O11 La2 O15 77.67(8) 2 2 ?
O11 La2 O15 77.31(9) . 2 ?
O14 La2 O15 145.27(9) . 2 ?
O14 La2 O15 76.93(9) 2 2 ?
O15 La2 O15 68.55(12) . 2 ?
O13 La2 O15 128.71(9) . 2 ?
O11 La2 O13 70.88(9) 2 2 ?
O11 La2 O13 139.31(9) . 2 ?
O14 La2 O13 69.61(9) . 2 ?
O14 La2 O13 75.88(9) 2 2 ?
O15 La2 O13 128.71(9) . 2 ?
O13 La2 O13 69.50(12) . 2 ?
O15 La2 O13 137.10(9) 2 2 ?
F19 C61 F21 106.6(8) . . ?
F19 C61 F20 106.1(8) . . ?
F21 C61 F20 106.2(8) . . ?
F19 C61 C62 115.1(8) . . ?
F21 C61 C62 110.8(9) . . ?
F20 C61 C62 111.5(14) . . ?
F19' C61' F20' 107.5(7) . . ?
F19' C61' F21' 106.7(7) . . ?
F20' C61' F21' 106.4(7) . . ?
F19' C61' C62 112.9(7) . . ?
F20' C61' C62 113.2(11) . . ?
F21' C61' C62 109.8(7) . . ?
N1 O1 La1 138.1(2) . . ?
N4 O3 La1 139.5(2) . . ?
C32 O5 La1 134.1(3) . . ?
C34 O6 La1 135.9(2) . . ?
C37 O7 La1 134.1(2) . . ?
C39 O8 La1 134.1(2) . . ?
C42 O9 La1 135.1(3) . . ?
C44 O10 La1 134.0(3) . . ?
N7 O11 La2 138.7(2) . . ?
C62 O13 La2 132.5(3) . . ?
C65 O14 La2 134.4(3) . . ?
C68 O15 La2 136.7(3) . . ?
O1 N1 C1 125.5(3) . . ?
O1 N1 C2 119.6(3) . . ?
C1 N1 C2 114.6(3) . . ?
O2 N2 C1 125.8(4) . . ?
O2 N2 C5 121.7(4) . . ?
C1 N2 C5 112.3(4) . . ?
C11 N3 C14 119.5(6) . . ?
C11 N3 C15 120.1(5) . . ?
C14 N3 C15 118.3(5) . . ?
O3 N4 C16 126.3(3) . . ?
O3 N4 C17 119.4(3) . . ?
C16 N4 C17 113.4(3) . . ?
O4 N5 C16 126.0(3) . . ?
O4 N5 C20 121.3(3) . . ?
C16 N5 C20 112.6(3) . . ?
C26 N6 C29 120.2(4) . . ?
C26 N6 C30 119.5(4) . . ?
C29 N6 C30 116.7(4) . . ?
O11 N7 C46 125.1(3) . . ?
O11 N7 C47 119.8(3) . . ?
C46 N7 C47 114.7(3) . . ?
O12 N8 C46 125.0(3) . . ?
O12 N8 C50 121.3(3) . . ?
C46 N8 C50 113.6(3) . . ?
C56 N9 C59 120.0(3) . . ?
C56 N9 C60 119.6(3) . . ?
C59 N9 C60 116.5(4) . . ?
N1 C1 N2 107.3(4) . . ?
N1 C1 C8 127.5(4) . . ?
N2 C1 C8 125.2(4) . . ?
N1 C2 C3 108.6(4) . . ?
N1 C2 C4 106.3(3) . . ?
C3 C2 C4 110.4(5) . . ?
N1 C2 C5 100.2(3) . . ?
C3 C2 C5 115.4(4) . . ?
C4 C2 C5 114.9(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 108.9(4) . . ?
N2 C5 C6 106.0(4) . . ?
C7 C5 C6 110.8(5) . . ?
N2 C5 C2 102.1(3) . . ?
C7 C5 C2 114.6(4) . . ?
C6 C5 C2 113.6(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.5(4) . . ?
C13 C8 C1 121.8(4) . . ?
C9 C8 C1 120.7(4) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
N3 C11 C10 120.9(5) . . ?
N3 C11 C12 122.0(6) . . ?
C10 C11 C12 117.0(5) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 107.6(3) . . ?
N4 C16 C23 126.6(3) . . ?
N5 C16 C23 125.7(3) . . ?
N4 C17 C19 110.0(3) . . ?
N4 C17 C18 105.5(3) . . ?
C19 C17 C18 110.2(4) . . ?
N4 C17 C20 100.7(3) . . ?
C19 C17 C20 115.1(3) . . ?
C18 C17 C20 114.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C22 109.0(3) . . ?
N5 C20 C21 106.8(3) . . ?
C22 C20 C21 110.9(4) . . ?
N5 C20 C17 100.7(3) . . ?
C22 C20 C17 114.7(4) . . ?
C21 C20 C17 113.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.8(3) . . ?
C28 C23 C16 121.3(3) . . ?
C24 C23 C16 120.9(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
N6 C26 C25 121.5(4) . . ?
N6 C26 C27 121.4(4) . . ?
C25 C26 C27 117.2(4) . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 121.6(4) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C31 F1 105.6(5) . . ?
F2 C31 F3 107.1(4) . . ?
F1 C31 F3 105.1(4) . . ?
F2 C31 C32 112.0(4) . . ?
F1 C31 C32 111.8(4) . . ?
F3 C31 C32 114.5(4) . . ?
O5 C32 C33 128.2(4) . . ?
O5 C32 C31 113.5(4) . . ?
C33 C32 C31 118.3(3) . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O6 C34 C33 129.0(4) . . ?
O6 C34 C35 113.4(3) . . ?
C33 C34 C35 117.5(3) . . ?
F6 C35 F5 107.9(4) . . ?
F6 C35 F4 106.8(4) . . ?
F5 C35 F4 106.5(3) . . ?
F6 C35 C34 112.3(3) . . ?
F5 C35 C34 113.4(3) . . ?
F4 C35 C34 109.7(3) . . ?
F8 C36 F9 106.8(4) . . ?
F8 C36 F7 107.8(4) . . ?
F9 C36 F7 105.2(4) . . ?
F8 C36 C37 111.6(3) . . ?
F9 C36 C37 114.8(4) . . ?
F7 C36 C37 110.2(4) . . ?
O7 C37 C38 128.4(4) . . ?
O7 C37 C36 113.6(4) . . ?
C38 C37 C36 118.0(4) . . ?
C39 C38 C37 122.2(4) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
O8 C39 C38 128.9(4) . . ?
O8 C39 C40 113.1(4) . . ?
C38 C39 C40 117.9(4) . . ?
F12 C40 F11 108.5(4) . . ?
F12 C40 F10 106.4(4) . . ?
F11 C40 F10 106.2(4) . . ?
F12 C40 C39 111.2(4) . . ?
F11 C40 C39 110.8(3) . . ?
F10 C40 C39 113.5(4) . . ?
F13 C41 F14 105.6(5) . . ?
F13 C41 F15 108.0(5) . . ?
F14 C41 F15 106.0(5) . . ?
F13 C41 C42 111.1(4) . . ?
F14 C41 C42 112.3(4) . . ?
F15 C41 C42 113.4(5) . . ?
O9 C42 C43 128.4(4) . . ?
O9 C42 C41 113.5(4) . . ?
C43 C42 C41 118.1(4) . . ?
C42 C43 C44 122.4(4) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
O10 C44 C43 128.3(4) . . ?
O10 C44 C45 113.7(4) . . ?
C43 C44 C45 118.1(5) . . ?
F18' C45 F17 127.0(9) . . ?
F18' C45 F16 53.5(9) . . ?
F17 C45 F16 114.4(9) . . ?
F18' C45 F18 44.1(9) . . ?
F17 C45 F18 107.3(8) . . ?
F16 C45 F18 97.1(6) . . ?
F18' C45 F17' 114.4(11) . . ?
F17 C45 F17' 35.5(7) . . ?
F16 C45 F17' 138.8(7) . . ?
F18 C45 F17' 77.9(7) . . ?
F18' C45 F16' 108.1(9) . . ?
F17 C45 F16' 59.5(8) . . ?
F16 C45 F16' 61.5(6) . . ?
F18 C45 F16' 137.4(6) . . ?
F17' C45 F16' 94.6(8) . . ?
F18' C45 C44 116.5(8) . . ?
F17 C45 C44 115.7(7) . . ?
F16 C45 C44 109.5(6) . . ?
F18 C45 C44 111.2(5) . . ?
F17' C45 C44 110.3(6) . . ?
F16' C45 C44 110.7(6) . . ?
N7 C46 N8 107.1(3) . . ?
N7 C46 C53 128.3(3) . . ?
N8 C46 C53 124.5(3) . . ?
N7 C47 C49 106.8(3) . . ?
N7 C47 C48 108.8(3) . . ?
C49 C47 C48 110.6(4) . . ?
N7 C47 C50 101.2(3) . . ?
C49 C47 C50 115.2(3) . . ?
C48 C47 C50 113.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C52 107.4(4) . . ?
N8 C50 C51 108.6(3) . . ?
C52 C50 C51 109.3(4) . . ?
N8 C50 C47 101.1(3) . . ?
C52 C50 C47 115.7(3) . . ?
C51 C50 C47 114.1(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 117.8(4) . . ?
C54 C53 C46 121.0(3) . . ?
C58 C53 C46 121.2(4) . . ?
C55 C54 C53 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 121.6(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
N9 C56 C57 121.9(4) . . ?
N9 C56 C55 121.3(4) . . ?
C57 C56 C55 116.7(4) . . ?
C58 C57 C56 121.7(4) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C53 120.9(4) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 H60A 109.5 . . ?
N9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C62 C66 128.6(4) . 2 ?
O13 C62 C61' 112.6(5) . . ?
C66 C62 C61' 118.0(5) 2 . ?
O13 C62 C61 115.2(5) . . ?
C66 C62 C61 115.1(5) 2 . ?
C61' C62 C61 21.7(4) . . ?
F24 C64 F23 106.9(4) . . ?
F24 C64 F22 106.4(4) . . ?
F23 C64 F22 104.8(4) . . ?
F24 C64 C65 114.9(4) . . ?
F23 C64 C65 111.5(4) . . ?
F22 C64 C65 111.7(3) . . ?
O14 C65 C66 128.5(4) . . ?
O14 C65 C64 114.4(4) . . ?
C66 C65 C64 117.0(4) . . ?
C62 C66 C65 122.1(4) 2 . ?
C62 C66 H66 118.9 2 . ?
C65 C66 H66 118.9 . . ?
F26 C67 F27 106.2(5) . . ?
F26 C67 F25 104.6(6) . . ?
F27 C67 F25 105.7(5) . . ?
F26 C67 C68 111.9(4) . . ?
F27 C67 C68 115.8(5) . . ?
F25 C67 C68 111.9(4) . . ?
O15 C68 C69 128.2(4) . . ?
O15 C68 C67 113.8(4) . . ?
C69 C68 C67 118.1(4) . . ?
C68 C69 C68 121.8(5) . 2 ?
C68 C69 H69 119.1 . . ?
C68 C69 H69 119.1 2 . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C70 115.7(9) . . ?
C72 C71 H71A 108.4 . . ?
C70 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C70 C71 H71B 108.4 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 C73 121.5(10) . . ?
C71 C72 C73' 116.5(10) . . ?
C73 C72 C73' 5.0(12) . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72A 109.9 . . ?
C73' C72 H72A 113.1 . . ?
C71 C72 H72B 104.6 . . ?
C73 C72 H72B 103.5 . . ?
C73' C72 H72B 105.6 . . ?
H72A C72 H72B 106.4 . . ?
C71 C72 H72C 110.0 . . ?
C73 C72 H72C 107.5 . . ?
C73' C72 H72C 110.6 . . ?
H72A C72 H72C 3.0 . . ?
H72B C72 H72C 109.0 . . ?
C71 C72 H72D 104.9 . . ?
C73 C72 H72D 105.3 . . ?
C73' C72 H72D 107.5 . . ?
H72A C72 H72D 103.9 . . ?
H72B C72 H72D 2.6 . . ?
H72C C72 H72D 106.6 . . ?
C72 C73 C74 112.6(10) . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C75 C74 C73 109.4(9) . . ?
C75 C74 H74A 109.8 . . ?
C73 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C74 C75 C76 108.2(9) . . ?
C74 C75 H75A 110.1 . . ?
C76 C75 H75A 110.1 . . ?
C74 C75 H75B 110.1 . . ?
C76 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
C72 C73' C74' 109.0(9) . . ?
C72 C73' H73C 109.9 . . ?
C74' C73' H73C 109.9 . . ?
C72 C73' H73D 109.9 . . ?
C74' C73' H73D 109.9 . . ?
H73C C73' H73D 108.3 . . ?
C75' C74' C73' 111.2(10) . . ?
C75' C74' H74C 109.4 . . ?
C73' C74' H74C 109.4 . . ?
C75' C74' H74D 109.4 . . ?
C73' C74' H74D 109.4 . . ?
H74C C74' H74D 108.0 . . ?
C74' C75' C76' 111.5(10) . . ?
C74' C75' H75C 109.3 . . ?
C76' C75' H75C 109.3 . . ?
C74' C75' H75D 109.3 . . ?
C76' C75' H75D 109.3 . . ?
H75C C75' H75D 108.0 . . ?
C75' C76' H76D 109.5 . . ?
C75' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C75' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 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
O3 La1 O1 N1 -173.6(3) . . . . ?
O6 La1 O1 N1 -64.2(3) . . . . ?
O9 La1 O1 N1 72.4(3) . . . . ?
O8 La1 O1 N1 145.3(3) . . . . ?
O10 La1 O1 N1 10.1(3) . . . . ?
O7 La1 O1 N1 -143.0(3) . . . . ?
O5 La1 O1 N1 -10.5(4) . . . . ?
O1 La1 O3 N4 -176.7(3) . . . . ?
O6 La1 O3 N4 77.4(3) . . . . ?
O9 La1 O3 N4 -57.8(3) . . . . ?
O8 La1 O3 N4 -134.9(3) . . . . ?
O10 La1 O3 N4 -3.0(4) . . . . ?
O7 La1 O3 N4 151.7(3) . . . . ?
O5 La1 O3 N4 13.3(3) . . . . ?
O1 La1 O5 C32 -48.6(4) . . . . ?
O3 La1 O5 C32 120.5(4) . . . . ?
O6 La1 O5 C32 10.8(4) . . . . ?
O9 La1 O5 C32 -142.7(4) . . . . ?
O8 La1 O5 C32 165.1(3) . . . . ?
O10 La1 O5 C32 -69.2(4) . . . . ?
O7 La1 O5 C32 70.5(4) . . . . ?
O1 La1 O6 C34 139.2(4) . . . . ?
O3 La1 O6 C34 -77.7(4) . . . . ?
O9 La1 O6 C34 24.9(4) . . . . ?
O8 La1 O6 C34 -154.9(3) . . . . ?
O10 La1 O6 C34 66.5(4) . . . . ?
O7 La1 O6 C34 -145.2(4) . . . . ?
O5 La1 O6 C34 -11.2(4) . . . . ?
O1 La1 O7 C37 -97.2(3) . . . . ?
O3 La1 O7 C37 63.1(3) . . . . ?
O6 La1 O7 C37 169.3(3) . . . . ?
O9 La1 O7 C37 2.1(4) . . . . ?
O8 La1 O7 C37 -16.2(3) . . . . ?
O10 La1 O7 C37 -139.2(3) . . . . ?
O5 La1 O7 C37 113.9(3) . . . . ?
O1 La1 O8 C39 96.7(3) . . . . ?
O3 La1 O8 C39 -58.0(3) . . . . ?
O6 La1 O8 C39 27.2(4) . . . . ?
O9 La1 O8 C39 -152.7(4) . . . . ?
O10 La1 O8 C39 154.1(3) . . . . ?
O7 La1 O8 C39 16.9(3) . . . . ?
O5 La1 O8 C39 -102.4(3) . . . . ?
O1 La1 O9 C42 -78.6(4) . . . . ?
O3 La1 O9 C42 136.1(4) . . . . ?
O6 La1 O9 C42 29.3(4) . . . . ?
O8 La1 O9 C42 -150.8(4) . . . . ?
O10 La1 O9 C42 -13.9(4) . . . . ?
O7 La1 O9 C42 -168.3(3) . . . . ?
O5 La1 O9 C42 64.7(4) . . . . ?
O1 La1 O10 C44 129.3(4) . . . . ?
O3 La1 O10 C44 -46.6(4) . . . . ?
O6 La1 O10 C44 -135.4(4) . . . . ?
O9 La1 O10 C44 13.9(4) . . . . ?
O8 La1 O10 C44 70.4(4) . . . . ?
O7 La1 O10 C44 171.9(3) . . . . ?
O5 La1 O10 C44 -62.8(4) . . . . ?
O11 La2 O11 N7 179.2(3) 2 . . . ?
O14 La2 O11 N7 67.9(3) . . . . ?
O14 La2 O11 N7 -71.2(3) 2 . . . ?
O15 La2 O11 N7 144.0(3) . . . . ?
O13 La2 O11 N7 -6.4(3) . . . . ?
O15 La2 O11 N7 -145.5(3) 2 . . . ?
O13 La2 O11 N7 7.3(4) 2 . . . ?
O11 La2 O13 C62 46.8(4) 2 . . . ?
O11 La2 O13 C62 -128.9(4) . . . . ?
O14 La2 O13 C62 133.7(4) . . . . ?
O14 La2 O13 C62 -21.4(3) 2 . . . ?
O15 La2 O13 C62 -174.1(3) . . . . ?
O15 La2 O13 C62 -74.1(4) 2 . . . ?
O13 La2 O13 C62 60.6(3) 2 . . . ?
O11 La2 O14 C65 83.6(3) 2 . . . ?
O11 La2 O14 C65 -124.9(3) . . . . ?
O14 La2 O14 C65 -19.4(3) 2 . . . ?
O15 La2 O14 C65 158.3(3) . . . . ?
O13 La2 O14 C65 -55.2(3) . . . . ?
O15 La2 O14 C65 164.5(3) 2 . . . ?
O13 La2 O14 C65 17.8(3) 2 . . . ?
O11 La2 O15 C68 -81.6(3) 2 . . . ?
O11 La2 O15 C68 81.1(3) . . . . ?
O14 La2 O15 C68 176.2(4) . . . . ?
O14 La2 O15 C68 -6.5(4) 2 . . . ?
O13 La2 O15 C68 124.4(3) . . . . ?
O15 La2 O15 C68 0.0(3) 2 . . . ?
O13 La2 O15 C68 -133.9(3) 2 . . . ?
La1 O1 N1 C1 -76.7(5) . . . . ?
La1 O1 N1 C2 110.0(4) . . . . ?
La1 O3 N4 C16 -81.2(5) . . . . ?
La1 O3 N4 C17 109.9(4) . . . . ?
La2 O11 N7 C46 83.0(5) . . . . ?
La2 O11 N7 C47 -103.9(4) . . . . ?
O1 N1 C1 N2 -179.5(3) . . . . ?
C2 N1 C1 N2 -5.9(4) . . . . ?
O1 N1 C1 C8 -0.4(6) . . . . ?
C2 N1 C1 C8 173.2(4) . . . . ?
O2 N2 C1 N1 178.4(4) . . . . ?
C5 N2 C1 N1 -7.4(5) . . . . ?
O2 N2 C1 C8 -0.7(6) . . . . ?
C5 N2 C1 C8 173.5(4) . . . . ?
O1 N1 C2 C3 -49.1(5) . . . . ?
C1 N1 C2 C3 136.9(4) . . . . ?
O1 N1 C2 C4 69.7(4) . . . . ?
C1 N1 C2 C4 -104.3(4) . . . . ?
O1 N1 C2 C5 -170.4(3) . . . . ?
C1 N1 C2 C5 15.6(4) . . . . ?
O2 N2 C5 C7 -47.4(6) . . . . ?
C1 N2 C5 C7 138.2(4) . . . . ?
O2 N2 C5 C6 71.9(5) . . . . ?
C1 N2 C5 C6 -102.6(5) . . . . ?
O2 N2 C5 C2 -168.9(4) . . . . ?
C1 N2 C5 C2 16.6(5) . . . . ?
N1 C2 C5 N2 -17.5(4) . . . . ?
C3 C2 C5 N2 -133.9(4) . . . . ?
C4 C2 C5 N2 95.9(4) . . . . ?
N1 C2 C5 C7 -135.1(5) . . . . ?
C3 C2 C5 C7 108.6(6) . . . . ?
C4 C2 C5 C7 -21.6(6) . . . . ?
N1 C2 C5 C6 96.1(5) . . . . ?
C3 C2 C5 C6 -20.3(6) . . . . ?
C4 C2 C5 C6 -150.4(5) . . . . ?
N1 C1 C8 C13 -25.4(6) . . . . ?
N2 C1 C8 C13 153.5(4) . . . . ?
N1 C1 C8 C9 154.1(4) . . . . ?
N2 C1 C8 C9 -27.0(6) . . . . ?
C13 C8 C9 C10 -2.1(6) . . . . ?
C1 C8 C9 C10 178.4(4) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C14 N3 C11 C10 9.0(8) . . . . ?
C15 N3 C11 C10 171.9(5) . . . . ?
C14 N3 C11 C12 -171.8(5) . . . . ?
C15 N3 C11 C12 -8.8(8) . . . . ?
C9 C10 C11 N3 -179.3(4) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
N3 C11 C12 C13 178.3(4) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
C11 C12 C13 C8 1.3(7) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C1 C8 C13 C12 -179.5(4) . . . . ?
O3 N4 C16 N5 -178.1(3) . . . . ?
C17 N4 C16 N5 -8.7(4) . . . . ?
O3 N4 C16 C23 -0.3(6) . . . . ?
C17 N4 C16 C23 169.1(4) . . . . ?
O4 N5 C16 N4 177.1(4) . . . . ?
C20 N5 C16 N4 -7.1(4) . . . . ?
O4 N5 C16 C23 -0.8(6) . . . . ?
C20 N5 C16 C23 175.1(4) . . . . ?
O3 N4 C17 C19 -48.3(5) . . . . ?
C16 N4 C17 C19 141.5(4) . . . . ?
O3 N4 C17 C18 70.5(4) . . . . ?
C16 N4 C17 C18 -99.7(4) . . . . ?
O3 N4 C17 C20 -170.1(3) . . . . ?
C16 N4 C17 C20 19.6(4) . . . . ?
O4 N5 C20 C22 -44.4(5) . . . . ?
C16 N5 C20 C22 139.6(4) . . . . ?
O4 N5 C20 C21 75.5(5) . . . . ?
C16 N5 C20 C21 -100.5(4) . . . . ?
O4 N5 C20 C17 -165.4(3) . . . . ?
C16 N5 C20 C17 18.6(4) . . . . ?
N4 C17 C20 N5 -20.8(4) . . . . ?
C19 C17 C20 N5 -139.0(4) . . . . ?
C18 C17 C20 N5 91.8(4) . . . . ?
N4 C17 C20 C22 -137.6(4) . . . . ?
C19 C17 C20 C22 104.2(4) . . . . ?
C18 C17 C20 C22 -25.0(5) . . . . ?
N4 C17 C20 C21 93.1(4) . . . . ?
C19 C17 C20 C21 -25.1(5) . . . . ?
C18 C17 C20 C21 -154.3(4) . . . . ?
N4 C16 C23 C28 -26.7(6) . . . . ?
N5 C16 C23 C28 150.7(4) . . . . ?
N4 C16 C23 C24 154.6(4) . . . . ?
N5 C16 C23 C24 -28.0(6) . . . . ?
C28 C23 C24 C25 -1.2(6) . . . . ?
C16 C23 C24 C25 177.5(4) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C29 N6 C26 C25 16.2(6) . . . . ?
C30 N6 C26 C25 173.8(4) . . . . ?
C29 N6 C26 C27 -164.6(4) . . . . ?
C30 N6 C26 C27 -7.0(6) . . . . ?
C24 C25 C26 N6 -178.1(4) . . . . ?
C24 C25 C26 C27 2.6(6) . . . . ?
N6 C26 C27 C28 178.1(4) . . . . ?
C25 C26 C27 C28 -2.6(6) . . . . ?
C26 C27 C28 C23 0.8(6) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
C16 C23 C28 C27 -177.5(4) . . . . ?
La1 O5 C32 C33 -8.9(7) . . . . ?
La1 O5 C32 C31 170.2(3) . . . . ?
F2 C31 C32 O5 -59.2(6) . . . . ?
F1 C31 C32 O5 59.1(5) . . . . ?
F3 C31 C32 O5 178.6(4) . . . . ?
F2 C31 C32 C33 120.0(5) . . . . ?
F1 C31 C32 C33 -121.6(5) . . . . ?
F3 C31 C32 C33 -2.2(6) . . . . ?
O5 C32 C33 C34 0.3(7) . . . . ?
C31 C32 C33 C34 -178.8(4) . . . . ?
La1 O6 C34 C33 9.7(7) . . . . ?
La1 O6 C34 C35 -167.2(3) . . . . ?
C32 C33 C34 O6 -0.4(7) . . . . ?
C32 C33 C34 C35 176.4(4) . . . . ?
O6 C34 C35 F6 -36.7(5) . . . . ?
C33 C34 C35 F6 146.1(4) . . . . ?
O6 C34 C35 F5 -159.3(4) . . . . ?
C33 C34 C35 F5 23.5(6) . . . . ?
O6 C34 C35 F4 81.8(4) . . . . ?
C33 C34 C35 F4 -95.4(4) . . . . ?
La1 O7 C37 C38 12.3(6) . . . . ?
La1 O7 C37 C36 -167.5(2) . . . . ?
F8 C36 C37 O7 60.8(5) . . . . ?
F9 C36 C37 O7 -177.6(4) . . . . ?
F7 C36 C37 O7 -59.0(5) . . . . ?
F8 C36 C37 C38 -119.0(4) . . . . ?
F9 C36 C37 C38 2.6(6) . . . . ?
F7 C36 C37 C38 121.2(4) . . . . ?
O7 C37 C38 C39 1.9(6) . . . . ?
C36 C37 C38 C39 -178.3(4) . . . . ?
La1 O8 C39 C38 -13.7(6) . . . . ?
La1 O8 C39 C40 164.9(3) . . . . ?
C37 C38 C39 O8 -1.2(7) . . . . ?
C37 C38 C39 C40 -179.7(4) . . . . ?
O8 C39 C40 F12 49.0(5) . . . . ?
C38 C39 C40 F12 -132.2(4) . . . . ?
O8 C39 C40 F11 -71.7(5) . . . . ?
C38 C39 C40 F11 107.1(5) . . . . ?
O8 C39 C40 F10 168.9(4) . . . . ?
C38 C39 C40 F10 -12.3(5) . . . . ?
La1 O9 C42 C43 11.4(7) . . . . ?
La1 O9 C42 C41 -166.5(3) . . . . ?
F13 C41 C42 O9 76.8(6) . . . . ?
F14 C41 C42 O9 -41.2(6) . . . . ?
F15 C41 C42 O9 -161.3(5) . . . . ?
F13 C41 C42 C43 -101.3(6) . . . . ?
F14 C41 C42 C43 140.7(5) . . . . ?
F15 C41 C42 C43 20.6(7) . . . . ?
O9 C42 C43 C44 0.3(8) . . . . ?
C41 C42 C43 C44 178.1(5) . . . . ?
La1 O10 C44 C43 -11.6(7) . . . . ?
La1 O10 C44 C45 168.9(3) . . . . ?
C42 C43 C44 O10 0.0(8) . . . . ?
C42 C43 C44 C45 179.6(5) . . . . ?
O10 C44 C45 F18' -79.1(13) . . . . ?
C43 C44 C45 F18' 101.3(13) . . . . ?
O10 C44 C45 F17 91.7(10) . . . . ?
C43 C44 C45 F17 -87.9(10) . . . . ?
O10 C44 C45 F16 -137.2(7) . . . . ?
C43 C44 C45 F16 43.2(8) . . . . ?
O10 C44 C45 F18 -31.0(7) . . . . ?
C43 C44 C45 F18 149.4(6) . . . . ?
O10 C44 C45 F17' 53.5(9) . . . . ?
C43 C44 C45 F17' -126.1(8) . . . . ?
O10 C44 C45 F16' 156.8(7) . . . . ?
C43 C44 C45 F16' -22.8(9) . . . . ?
O11 N7 C46 N8 178.1(3) . . . . ?
C47 N7 C46 N8 4.6(4) . . . . ?
O11 N7 C46 C53 -0.4(6) . . . . ?
C47 N7 C46 C53 -173.9(4) . . . . ?
O12 N8 C46 N7 -177.9(4) . . . . ?
C50 N8 C46 N7 6.2(4) . . . . ?
O12 N8 C46 C53 0.7(6) . . . . ?
C50 N8 C46 C53 -175.2(4) . . . . ?
O11 N7 C47 C49 -65.4(4) . . . . ?
C46 N7 C47 C49 108.5(4) . . . . ?
O11 N7 C47 C48 54.0(5) . . . . ?
C46 N7 C47 C48 -132.2(4) . . . . ?
O11 N7 C47 C50 173.7(3) . . . . ?
C46 N7 C47 C50 -12.5(4) . . . . ?
O12 N8 C50 C52 -67.8(5) . . . . ?
C46 N8 C50 C52 108.3(4) . . . . ?
O12 N8 C50 C51 50.3(5) . . . . ?
C46 N8 C50 C51 -133.6(4) . . . . ?
O12 N8 C50 C47 170.6(4) . . . . ?
C46 N8 C50 C47 -13.3(4) . . . . ?
N7 C47 C50 N8 14.0(4) . . . . ?
C49 C47 C50 N8 -100.7(4) . . . . ?
C48 C47 C50 N8 130.3(4) . . . . ?
N7 C47 C50 C52 -101.6(4) . . . . ?
C49 C47 C50 C52 143.7(4) . . . . ?
C48 C47 C50 C52 14.8(5) . . . . ?
N7 C47 C50 C51 130.4(3) . . . . ?
C49 C47 C50 C51 15.6(5) . . . . ?
C48 C47 C50 C51 -113.3(4) . . . . ?
N7 C46 C53 C54 -148.8(4) . . . . ?
N8 C46 C53 C54 33.0(6) . . . . ?
N7 C46 C53 C58 31.5(6) . . . . ?
N8 C46 C53 C58 -146.7(4) . . . . ?
C58 C53 C54 C55 0.7(5) . . . . ?
C46 C53 C54 C55 -179.0(4) . . . . ?
C53 C54 C55 C56 1.0(6) . . . . ?
C59 N9 C56 C57 -7.9(6) . . . . ?
C60 N9 C56 C57 -164.9(4) . . . . ?
C59 N9 C56 C55 173.3(4) . . . . ?
C60 N9 C56 C55 16.3(5) . . . . ?
C54 C55 C56 N9 177.2(4) . . . . ?
C54 C55 C56 C57 -1.7(6) . . . . ?
N9 C56 C57 C58 -178.1(3) . . . . ?
C55 C56 C57 C58 0.7(5) . . . . ?
C56 C57 C58 C53 0.9(6) . . . . ?
C54 C53 C58 C57 -1.6(5) . . . . ?
C46 C53 C58 C57 178.1(3) . . . . ?
La2 O13 C62 C66 19.8(6) . . . 2 ?
La2 O13 C62 C61' -171.3(4) . . . . ?
La2 O13 C62 C61 -147.7(4) . . . . ?
F19' C61' C62 O13 -76.4(7) . . . . ?
F20' C61' C62 O13 161.2(6) . . . . ?
F21' C61' C62 O13 42.6(8) . . . . ?
F19' C61' C62 C66 93.8(7) . . . 2 ?
F20' C61' C62 C66 -28.6(9) . . . 2 ?
F21' C61' C62 C66 -147.2(6) . . . 2 ?
F19' C61' C62 C61 -178(2) . . . . ?
F20' C61' C62 C61 59.5(15) . . . . ?
F21' C61' C62 C61 -59.2(15) . . . . ?
F19 C61 C62 O13 79.6(8) . . . . ?
F21 C61 C62 O13 -41.4(10) . . . . ?
F20 C61 C62 O13 -159.5(7) . . . . ?
F19 C61 C62 C66 -89.6(8) . . . 2 ?
F21 C61 C62 C66 149.4(7) . . . 2 ?
F20 C61 C62 C66 31.3(9) . . . 2 ?
F19 C61 C62 C61' 168(2) . . . . ?
F21 C61 C62 C61' 46.6(14) . . . . ?
F20 C61 C62 C61' -71.5(16) . . . . ?
La2 O14 C65 C66 -11.6(6) . . . . ?
La2 O14 C65 C64 166.5(2) . . . . ?
F24 C64 C65 O14 168.4(4) . . . . ?
F23 C64 C65 O14 46.5(5) . . . . ?
F22 C64 C65 O14 -70.3(5) . . . . ?
F24 C64 C65 C66 -13.3(6) . . . . ?
F23 C64 C65 C66 -135.1(4) . . . . ?
F22 C64 C65 C66 108.1(4) . . . . ?
O14 C65 C66 C62 -3.4(6) . . . 2 ?
C64 C65 C66 C62 178.5(4) . . . 2 ?
La2 O15 C68 C69 0.0(6) . . . . ?
La2 O15 C68 C67 -179.8(3) . . . . ?
F26 C67 C68 O15 -58.3(6) . . . . ?
F27 C67 C68 O15 179.8(4) . . . . ?
F25 C67 C68 O15 58.7(6) . . . . ?
F26 C67 C68 C69 121.9(5) . . . . ?
F27 C67 C68 C69 0.0(7) . . . . ?
F25 C67 C68 C69 -121.1(5) . . . . ?
O15 C68 C69 C68 0.0(3) . . . 2 ?
C67 C68 C69 C68 179.7(4) . . . 2 ?
C70 C71 C72 C73 179.2(14) . . . . ?
C70 C71 C72 C73' 179.4(9) . . . . ?
C71 C72 C73 C74 157.8(13) . . . . ?
C73' C72 C73 C74 157(16) . . . . ?
C72 C73 C74 C75 -117(3) . . . . ?
C73 C74 C75 C76 -31(3) . . . . ?
C71 C72 C73' C74' 86.0(16) . . . . ?
C73 C72 C73' C74' -95(15) . . . . ?
C72 C73' C74' C75' 170.9(13) . . . . ?
C73' C74' C75' C76' 67(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1063969'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C149 H173 Eu3 F54 N18 O30'
_chemical_formula_weight         4177.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   50.142(5)
_cell_length_b                   12.6433(12)
_cell_length_c                   28.692(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.271(3)
_cell_angle_gamma                90.00
_cell_volume                     17839(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    23209
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8432
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7667
_exptl_absorpt_correction_T_max  0.7830
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            68008
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15737
_reflns_number_gt                15101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+68.3786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15737
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.142065(3) 0.326931(13) 0.080452(6) 0.02198(6) Uani 1 1 d . . .
Eu2 Eu 0.0000 0.819585(18) 0.2500 0.02076(7) Uani 1 2 d S . .
F1 F 0.18506(6) -0.0254(2) 0.04084(15) 0.0874(11) Uani 1 1 d U . .
F2 F 0.20099(11) 0.0042(3) 0.11195(14) 0.1227(17) Uani 1 1 d U . .
F3 F 0.22568(6) 0.0212(2) 0.06183(15) 0.0832(11) Uani 1 1 d U . .
F4 F 0.23811(5) 0.4501(2) 0.07066(9) 0.0484(6) Uani 1 1 d U . .
F5 F 0.24089(5) 0.3620(2) 0.00815(10) 0.0558(7) Uani 1 1 d U . .
F6 F 0.21223(5) 0.4893(2) 0.00440(9) 0.0470(6) Uani 1 1 d U . .
F7 F 0.11266(9) 0.6308(2) -0.03650(12) 0.1017(14) Uani 1 1 d U . .
F8 F 0.10956(7) 0.4922(2) -0.07915(9) 0.0693(9) Uani 1 1 d U . .
F9 F 0.07413(6) 0.5712(3) -0.06814(10) 0.0686(9) Uani 1 1 d U . .
F10 F 0.02725(5) 0.4299(3) 0.04127(12) 0.0682(9) Uani 1 1 d U . .
F11 F 0.04062(6) 0.2754(2) 0.06210(15) 0.0824(11) Uani 1 1 d U . .
F12 F 0.04781(6) 0.4026(3) 0.11142(11) 0.0840(11) Uani 1 1 d U . .
F13 F 0.13405(7) -0.0229(2) 0.16496(13) 0.0787(10) Uani 1 1 d U . .
F14 F 0.10395(6) 0.0772(2) 0.18362(11) 0.0653(8) Uani 1 1 d U . .
F15 F 0.13942(8) 0.0425(3) 0.23511(11) 0.0918(12) Uani 1 1 d U . .
F16 F 0.22795(11) 0.1978(5) 0.2248(3) 0.092(3) Uani 0.652(10) 1 d PU A 1
F17 F 0.21431(17) 0.3487(8) 0.2458(3) 0.087(3) Uani 0.652(10) 1 d PU A 1
F18 F 0.23125(9) 0.3329(5) 0.18443(18) 0.0558(16) Uani 0.652(10) 1 d PU A 1
F16' F 0.2166(2) 0.2409(11) 0.2585(4) 0.080(4) Uani 0.348(10) 1 d PU A 2
F17' F 0.2154(3) 0.3913(11) 0.2290(6) 0.077(4) Uani 0.348(10) 1 d PU A 2
F18' F 0.2321(2) 0.2630(16) 0.1969(5) 0.098(5) Uani 0.348(10) 1 d PU A 2
C61 C 0.0362(2) 0.4775(10) 0.2392(4) 0.032(4) Uani 0.369(6) 1 d PDU B 1
F19 F 0.01952(16) 0.4279(6) 0.2632(3) 0.067(3) Uani 0.369(6) 1 d PDU B 1
F20 F 0.0406(4) 0.408(2) 0.2058(6) 0.045(4) Uani 0.369(6) 1 d PDU B 1
F21 F 0.05982(17) 0.4885(9) 0.2694(4) 0.073(4) Uani 0.369(6) 1 d PDU B 1
C61' C 0.04496(17) 0.4994(8) 0.2342(3) 0.047(3) Uani 0.631(6) 1 d PDU B 2
F19' F 0.07001(8) 0.5213(4) 0.22808(19) 0.0665(17) Uani 0.631(6) 1 d PDU B 2
F20' F 0.0370(2) 0.4101(12) 0.2114(4) 0.065(3) Uani 0.631(6) 1 d PDU B 2
F21' F 0.04659(14) 0.4812(5) 0.2804(2) 0.063(2) Uani 0.631(6) 1 d PDU B 2
F22 F 0.04580(5) 0.6384(3) 0.40324(9) 0.0640(8) Uani 1 1 d U . .
F23 F 0.01924(6) 0.7486(2) 0.42471(10) 0.0680(8) Uani 1 1 d U . .
F24 F 0.00953(7) 0.5855(3) 0.42458(9) 0.0769(10) Uani 1 1 d U . .
F25 F 0.02775(10) 1.1154(4) 0.36806(15) 0.139(2) Uani 1 1 d U . .
F26 F -0.01361(10) 1.1194(3) 0.36065(15) 0.1240(18) Uani 1 1 d U . .
F27 F 0.00609(9) 1.2398(2) 0.33257(11) 0.0952(13) Uani 1 1 d U . .
O1 O 0.14101(5) 0.49181(19) 0.11743(8) 0.0267(5) Uani 1 1 d . . .
O2 O 0.18345(6) 0.6197(2) 0.26497(10) 0.0470(8) Uani 1 1 d . . .
O3 O 0.11691(5) 0.22910(18) 0.01687(9) 0.0262(5) Uani 1 1 d . . .
O4 O 0.13430(6) -0.0578(2) -0.07333(10) 0.0366(6) Uani 1 1 d . . .
O5 O 0.16829(5) 0.16811(19) 0.07217(9) 0.0292(6) Uani 1 1 d . . .
O6 O 0.18043(5) 0.37740(19) 0.04899(9) 0.0267(5) Uani 1 1 d . . .
O7 O 0.12382(5) 0.44763(18) 0.01688(8) 0.0257(5) Uani 1 1 d . . .
O8 O 0.09474(5) 0.35569(19) 0.08255(9) 0.0271(5) Uani 1 1 d . . .
O9 O 0.13151(5) 0.2015(2) 0.13545(9) 0.0311(6) Uani 1 1 d . . .
O10 O 0.17933(5) 0.3269(2) 0.14771(9) 0.0318(6) Uani 1 1 d . . .
O11 O 0.04592(5) 0.87382(19) 0.25552(9) 0.0267(5) Uani 1 1 d . . .
O12 O 0.12192(5) 0.7157(3) 0.21580(10) 0.0413(7) Uani 1 1 d . . .
O13 O 0.02738(5) 0.66351(19) 0.24682(9) 0.0280(6) Uani 1 1 d . B .
O14 O 0.00890(5) 0.75697(19) 0.32983(9) 0.0270(5) Uani 1 1 d . . .
O15 O 0.00346(5) 0.97507(18) 0.29968(9) 0.0267(5) Uani 1 1 d . . .
N1 N 0.15670(6) 0.5465(2) 0.15110(10) 0.0256(6) Uani 1 1 d . . .
N2 N 0.17663(6) 0.6068(3) 0.21986(11) 0.0335(7) Uani 1 1 d . . .
N3 N 0.10249(10) 0.2362(3) 0.29138(15) 0.0594(12) Uani 1 1 d . . .
N4 N 0.11663(6) 0.1343(2) -0.00175(10) 0.0238(6) Uani 1 1 d . . .
N5 N 0.12472(6) -0.0008(2) -0.04377(11) 0.0269(7) Uani 1 1 d . . .
N6 N 0.20795(7) 0.3401(3) -0.11102(12) 0.0372(8) Uani 1 1 d . . .
N7 N 0.06987(6) 0.8287(2) 0.25871(10) 0.0234(6) Uani 1 1 d . . .
N8 N 0.10569(6) 0.7548(3) 0.24028(11) 0.0293(7) Uani 1 1 d . . .
N9 N 0.03447(7) 0.7995(3) 0.02569(11) 0.0320(7) Uani 1 1 d . . .
C1 C 0.15882(7) 0.5323(3) 0.19762(13) 0.0289(8) Uani 1 1 d . . .
C2 C 0.17102(8) 0.6433(3) 0.13791(14) 0.0315(8) Uani 1 1 d . . .
C3 C 0.18557(10) 0.6153(4) 0.09777(17) 0.0535(13) Uani 1 1 d . . .
H3A H 0.1969 0.5526 0.1066 0.080 Uiso 1 1 calc R . .
H3B H 0.1971 0.6747 0.0920 0.080 Uiso 1 1 calc R . .
H3C H 0.1721 0.6006 0.0688 0.080 Uiso 1 1 calc R . .
C4 C 0.14914(9) 0.7257(3) 0.12123(16) 0.0409(10) Uani 1 1 d . . .
H4A H 0.1355 0.6964 0.0953 0.061 Uiso 1 1 calc R . .
H4B H 0.1574 0.7885 0.1099 0.061 Uiso 1 1 calc R . .
H4C H 0.1404 0.7454 0.1477 0.061 Uiso 1 1 calc R . .
C5 C 0.18999(8) 0.6684(3) 0.18638(16) 0.0387(10) Uani 1 1 d . . .
C6 C 0.21863(9) 0.6225(5) 0.1913(2) 0.0681(16) Uani 1 1 d . . .
H6A H 0.2284 0.6305 0.2242 0.102 Uiso 1 1 calc R . .
H6B H 0.2284 0.6602 0.1700 0.102 Uiso 1 1 calc R . .
H6C H 0.2174 0.5473 0.1829 0.102 Uiso 1 1 calc R . .
C7 C 0.19099(12) 0.7845(4) 0.20059(18) 0.0615(14) Uani 1 1 d . . .
H7A H 0.1726 0.8089 0.2020 0.092 Uiso 1 1 calc R . .
H7B H 0.1982 0.8263 0.1771 0.092 Uiso 1 1 calc R . .
H7C H 0.2028 0.7929 0.2319 0.092 Uiso 1 1 calc R . .
C8 C 0.14477(8) 0.4541(3) 0.22113(13) 0.0299(8) Uani 1 1 d . . .
C9 C 0.15580(10) 0.4187(3) 0.26714(14) 0.0410(10) Uani 1 1 d . . .
H9 H 0.1731 0.4440 0.2829 0.049 Uiso 1 1 calc R . .
C10 C 0.14175(11) 0.3472(3) 0.28980(15) 0.0470(12) Uani 1 1 d . . .
H10 H 0.1496 0.3250 0.3211 0.056 Uiso 1 1 calc R . .
C11 C 0.11649(10) 0.3065(3) 0.26808(16) 0.0454(11) Uani 1 1 d . . .
C12 C 0.10593(9) 0.3398(3) 0.22140(16) 0.0398(10) Uani 1 1 d . . .
H12 H 0.0891 0.3120 0.2051 0.048 Uiso 1 1 calc R . .
C13 C 0.11962(8) 0.4122(3) 0.19886(14) 0.0329(9) Uani 1 1 d . . .
H13 H 0.1118 0.4343 0.1675 0.039 Uiso 1 1 calc R . .
C14 C 0.11255(16) 0.2164(5) 0.34136(19) 0.087(2) Uani 1 1 d . . .
H14A H 0.1308 0.1853 0.3458 0.131 Uiso 1 1 calc R . .
H14B H 0.1003 0.1674 0.3532 0.131 Uiso 1 1 calc R . .
H14C H 0.1134 0.2832 0.3589 0.131 Uiso 1 1 calc R . .
C15 C 0.07480(11) 0.2058(4) 0.2710(2) 0.076(2) Uani 1 1 d . . .
H15A H 0.0629 0.2675 0.2698 0.113 Uiso 1 1 calc R . .
H15B H 0.0688 0.1507 0.2906 0.113 Uiso 1 1 calc R . .
H15C H 0.0740 0.1787 0.2387 0.113 Uiso 1 1 calc R . .
C16 C 0.13214(7) 0.1015(3) -0.03155(12) 0.0232(7) Uani 1 1 d . . .
C17 C 0.09389(7) 0.0599(3) 0.00243(13) 0.0272(8) Uani 1 1 d . . .
C18 C 0.06856(8) 0.1047(3) -0.03031(16) 0.0388(10) Uani 1 1 d . . .
H18A H 0.0651 0.1767 -0.0202 0.058 Uiso 1 1 calc R . .
H18B H 0.0528 0.0599 -0.0286 0.058 Uiso 1 1 calc R . .
H18C H 0.0715 0.1062 -0.0631 0.058 Uiso 1 1 calc R . .
C19 C 0.08967(9) 0.0568(3) 0.05308(15) 0.0402(10) Uani 1 1 d . . .
H19A H 0.1070 0.0408 0.0744 0.060 Uiso 1 1 calc R . .
H19B H 0.0763 0.0020 0.0562 0.060 Uiso 1 1 calc R . .
H19C H 0.0830 0.1257 0.0615 0.060 Uiso 1 1 calc R . .
C20 C 0.10487(8) -0.0441(3) -0.01582(13) 0.0287(8) Uani 1 1 d . . .
C21 C 0.12115(9) -0.1127(3) 0.02360(16) 0.0435(10) Uani 1 1 d . . .
H21A H 0.1302 -0.1695 0.0095 0.065 Uiso 1 1 calc R . .
H21B H 0.1088 -0.1434 0.0426 0.065 Uiso 1 1 calc R . .
H21C H 0.1348 -0.0691 0.0440 0.065 Uiso 1 1 calc R . .
C22 C 0.08355(9) -0.1098(3) -0.04851(16) 0.0424(10) Uani 1 1 d . . .
H22A H 0.0755 -0.0677 -0.0763 0.064 Uiso 1 1 calc R . .
H22B H 0.0693 -0.1312 -0.0314 0.064 Uiso 1 1 calc R . .
H22C H 0.0921 -0.1730 -0.0588 0.064 Uiso 1 1 calc R . .
C23 C 0.15239(7) 0.1624(3) -0.05016(12) 0.0241(7) Uani 1 1 d . . .
C24 C 0.17432(7) 0.1136(3) -0.06535(13) 0.0275(8) Uani 1 1 d . . .
H24 H 0.1765 0.0391 -0.0624 0.033 Uiso 1 1 calc R . .
C25 C 0.19283(7) 0.1718(3) -0.08456(13) 0.0294(8) Uani 1 1 d . . .
H25 H 0.2076 0.1366 -0.0942 0.035 Uiso 1 1 calc R . .
C26 C 0.19029(7) 0.2825(3) -0.09012(13) 0.0275(8) Uani 1 1 d . . .
C27 C 0.16871(8) 0.3309(3) -0.07341(13) 0.0280(8) Uani 1 1 d . . .
H27 H 0.1668 0.4055 -0.0755 0.034 Uiso 1 1 calc R . .
C28 C 0.15036(7) 0.2728(3) -0.05408(12) 0.0259(8) Uani 1 1 d . . .
H28 H 0.1360 0.3082 -0.0432 0.031 Uiso 1 1 calc R . .
C29 C 0.22559(8) 0.2872(4) -0.13825(15) 0.0413(10) Uani 1 1 d . . .
H29A H 0.2370 0.2354 -0.1180 0.062 Uiso 1 1 calc R . .
H29B H 0.2372 0.3395 -0.1496 0.062 Uiso 1 1 calc R . .
H29C H 0.2145 0.2509 -0.1655 0.062 Uiso 1 1 calc R . .
C30 C 0.20309(9) 0.4525(3) -0.11979(16) 0.0434(10) Uani 1 1 d . . .
H30A H 0.1853 0.4624 -0.1407 0.065 Uiso 1 1 calc R . .
H30B H 0.2173 0.4817 -0.1350 0.065 Uiso 1 1 calc R . .
H30C H 0.2033 0.4889 -0.0896 0.065 Uiso 1 1 calc R . .
C31 C 0.20123(8) 0.0382(3) 0.06976(16) 0.0397(10) Uani 1 1 d . . .
C32 C 0.19160(7) 0.1534(3) 0.06379(13) 0.0285(8) Uani 1 1 d . . .
C33 C 0.20909(7) 0.2265(3) 0.04965(13) 0.0286(8) Uani 1 1 d . . .
H33 H 0.2262 0.2035 0.0440 0.034 Uiso 1 1 calc R . .
C34 C 0.20200(7) 0.3332(3) 0.04362(12) 0.0258(8) Uani 1 1 d . . .
C35 C 0.22345(8) 0.4088(3) 0.03091(14) 0.0326(9) Uani 1 1 d . . .
C36 C 0.09883(9) 0.5419(3) -0.04723(15) 0.0388(10) Uani 1 1 d . . .
C37 C 0.10021(8) 0.4745(3) -0.00210(13) 0.0281(8) Uani 1 1 d . . .
C38 C 0.07584(7) 0.4518(3) 0.01228(13) 0.0293(8) Uani 1 1 d . . .
H38 H 0.0592 0.4755 -0.0067 0.035 Uiso 1 1 calc R . .
C39 C 0.07524(7) 0.3952(3) 0.05370(13) 0.0267(8) Uani 1 1 d . . .
C40 C 0.04743(8) 0.3754(3) 0.06735(15) 0.0373(9) Uani 1 1 d . . .
C41 C 0.13041(10) 0.0633(4) 0.18938(17) 0.0494(12) Uani 1 1 d . . .
C42 C 0.14480(8) 0.1581(3) 0.17169(14) 0.0348(9) Uani 1 1 d . . .
C43 C 0.17094(9) 0.1833(3) 0.19627(15) 0.0420(10) Uani 1 1 d . . .
H43 H 0.1787 0.1429 0.2235 0.050 Uiso 1 1 calc R . .
C44 C 0.18593(8) 0.2660(3) 0.18207(15) 0.0366(9) Uani 1 1 d . A .
C45 C 0.21424(10) 0.2877(4) 0.21206(19) 0.0550(13) Uani 1 1 d . . .
C46 C 0.08003(7) 0.7918(3) 0.22235(13) 0.0244(7) Uani 1 1 d . . .
C47 C 0.08949(7) 0.8278(3) 0.30541(13) 0.0282(8) Uani 1 1 d . . .
C48 C 0.07555(8) 0.7800(4) 0.34287(14) 0.0432(11) Uani 1 1 d . . .
H48A H 0.0606 0.8260 0.3476 0.065 Uiso 1 1 calc R . .
H48B H 0.0887 0.7730 0.3728 0.065 Uiso 1 1 calc R . .
H48C H 0.0684 0.7101 0.3323 0.065 Uiso 1 1 calc R . .
C49 C 0.09700(9) 0.9428(3) 0.31750(17) 0.0436(11) Uani 1 1 d . . .
H49A H 0.1045 0.9746 0.2917 0.065 Uiso 1 1 calc R . .
H49B H 0.1106 0.9458 0.3471 0.065 Uiso 1 1 calc R . .
H49C H 0.0807 0.9819 0.3215 0.065 Uiso 1 1 calc R . .
C50 C 0.11331(7) 0.7587(3) 0.29350(13) 0.0272(8) Uani 1 1 d . . .
C51 C 0.14154(8) 0.8074(3) 0.30750(14) 0.0349(9) Uani 1 1 d . . .
H51A H 0.1549 0.7614 0.2969 0.052 Uiso 1 1 calc R . .
H51B H 0.1462 0.8153 0.3421 0.052 Uiso 1 1 calc R . .
H51C H 0.1417 0.8770 0.2925 0.052 Uiso 1 1 calc R . .
C52 C 0.11402(10) 0.6441(3) 0.31096(16) 0.0432(10) Uani 1 1 d . . .
H52A H 0.0961 0.6118 0.3005 0.065 Uiso 1 1 calc R . .
H52B H 0.1188 0.6429 0.3457 0.065 Uiso 1 1 calc R . .
H52C H 0.1276 0.6043 0.2978 0.065 Uiso 1 1 calc R . .
C53 C 0.06757(7) 0.7924(3) 0.17241(12) 0.0230(7) Uani 1 1 d . . .
C54 C 0.07311(7) 0.7114(3) 0.14206(13) 0.0274(8) Uani 1 1 d . . .
H54 H 0.0848 0.6549 0.1547 0.033 Uiso 1 1 calc R . .
C55 C 0.06190(7) 0.7128(3) 0.09427(13) 0.0284(8) Uani 1 1 d . . .
H55 H 0.0658 0.6566 0.0746 0.034 Uiso 1 1 calc R . .
C56 C 0.04479(7) 0.7958(3) 0.07400(13) 0.0254(8) Uani 1 1 d . . .
C57 C 0.03906(7) 0.8753(3) 0.10485(13) 0.0280(8) Uani 1 1 d . . .
H57 H 0.0273 0.9317 0.0924 0.034 Uiso 1 1 calc R . .
C58 C 0.05005(7) 0.8736(3) 0.15255(13) 0.0262(8) Uani 1 1 d . . .
H58 H 0.0457 0.9284 0.1724 0.031 Uiso 1 1 calc R . .
C59 C 0.01460(8) 0.8791(3) 0.00668(14) 0.0370(9) Uani 1 1 d . . .
H59A H -0.0021 0.8672 0.0188 0.055 Uiso 1 1 calc R . .
H59B H 0.0106 0.8748 -0.0281 0.055 Uiso 1 1 calc R . .
H59C H 0.0219 0.9494 0.0165 0.055 Uiso 1 1 calc R . .
C60 C 0.03529(9) 0.7045(3) -0.00292(14) 0.0371(9) Uani 1 1 d . . .
H60A H 0.0542 0.6829 -0.0011 0.056 Uiso 1 1 calc R . .
H60B H 0.0269 0.7194 -0.0361 0.056 Uiso 1 1 calc R . .
H60C H 0.0253 0.6474 0.0092 0.056 Uiso 1 1 calc R . .
C62 C 0.02523(7) 0.5888(3) 0.21769(14) 0.0298(8) Uani 1 1 d . . .
C64 C 0.01976(8) 0.6592(3) 0.40076(15) 0.0361(9) Uani 1 1 d . . .
C65 C 0.00480(7) 0.6707(3) 0.34881(13) 0.0275(8) Uani 1 1 d . . .
C66 C -0.01070(8) 0.5853(3) 0.32859(14) 0.0333(9) Uani 1 1 d . . .
H66 H -0.0113 0.5231 0.3469 0.040 Uiso 1 1 calc R . .
C67 C 0.00588(10) 1.1384(3) 0.33830(16) 0.0420(10) Uani 1 1 d . . .
C68 C 0.00292(7) 1.0730(3) 0.29277(13) 0.0283(8) Uani 1 1 d . . .
C69 C 0.0000 1.1263(4) 0.2500 0.0325(12) Uani 1 2 d S . .
H69 H 0.0000 1.2015 0.2500 0.039 Uiso 1 2 calc SR . .
C70 C 0.20663(15) 0.0017(5) 0.3054(3) 0.090(2) Uani 1 1 d . . .
H70A H 0.2145 0.0310 0.2794 0.135 Uiso 1 1 calc R . .
H70B H 0.1910 -0.0430 0.2921 0.135 Uiso 1 1 calc R . .
H70C H 0.2204 -0.0407 0.3263 0.135 Uiso 1 1 calc R . .
C71 C 0.1973(2) 0.0918(7) 0.3337(3) 0.145(4) Uani 1 1 d D C .
H71A H 0.1871 0.1429 0.3108 0.174 Uiso 1 1 calc R . .
H71B H 0.1844 0.0622 0.3523 0.174 Uiso 1 1 calc R . .
C72 C 0.21727(19) 0.1482(7) 0.3652(3) 0.143(4) Uani 1 1 d D . .
H72A H 0.2308 0.1728 0.3481 0.171 Uiso 0.441(7) 1 d PR C 1
H72B H 0.2261 0.0971 0.3879 0.171 Uiso 0.441(7) 1 d PR C 1
H72C H 0.2303 0.1763 0.3478 0.171 Uiso 0.559(7) 1 d PR C 2
H72D H 0.2268 0.0968 0.3871 0.171 Uiso 0.559(7) 1 d PR C 2
C73 C 0.2103(4) 0.2386(13) 0.3944(5) 0.127(3) Uani 0.441(7) 1 d PDU C 1
H73A H 0.1926 0.2236 0.4033 0.153 Uiso 0.441(7) 1 calc PR C 1
H73B H 0.2080 0.3031 0.3744 0.153 Uiso 0.441(7) 1 calc PR C 1
C74 C 0.2313(3) 0.2612(12) 0.4396(4) 0.105(3) Uani 0.441(7) 1 d PDU C 1
H74A H 0.2482 0.2220 0.4385 0.126 Uiso 0.441(7) 1 calc PR C 1
H74B H 0.2356 0.3377 0.4413 0.126 Uiso 0.441(7) 1 calc PR C 1
C75 C 0.2207(4) 0.229(2) 0.4838(6) 0.191(9) Uani 0.441(7) 1 d PDU C 1
H75A H 0.2306 0.2680 0.5117 0.229 Uiso 0.441(7) 1 calc PR C 1
H75B H 0.2238 0.1522 0.4897 0.229 Uiso 0.441(7) 1 calc PR C 1
C76 C 0.1901(3) 0.2537(15) 0.4762(6) 0.087(3) Uani 0.441(7) 1 d PDU C 1
H76A H 0.1872 0.3145 0.4959 0.130 Uiso 0.441(7) 1 calc PR C 1
H76B H 0.1804 0.1921 0.4853 0.130 Uiso 0.441(7) 1 calc PR C 1
H76C H 0.1832 0.2703 0.4427 0.130 Uiso 0.441(7) 1 calc PR C 1
C73' C 0.2091(4) 0.2357(9) 0.3951(4) 0.127(3) Uani 0.559(7) 1 d PDU C 2
H73C H 0.1932 0.2743 0.3769 0.153 Uiso 0.559(7) 1 calc PR C 2
H73D H 0.2243 0.2865 0.4041 0.153 Uiso 0.559(7) 1 calc PR C 2
C74' C 0.2018(3) 0.1861(9) 0.4397(4) 0.105(3) Uani 0.559(7) 1 d PDU C 2
H74C H 0.1856 0.1405 0.4306 0.126 Uiso 0.559(7) 1 calc PR C 2
H74D H 0.2171 0.1412 0.4557 0.126 Uiso 0.559(7) 1 calc PR C 2
C75' C 0.1961(4) 0.2708(17) 0.4737(5) 0.191(9) Uani 0.559(7) 1 d PDU C 2
H75C H 0.2111 0.3232 0.4787 0.229 Uiso 0.559(7) 1 calc PR C 2
H75D H 0.1953 0.2383 0.5048 0.229 Uiso 0.559(7) 1 calc PR C 2
C76' C 0.1690(2) 0.3272(8) 0.4541(5) 0.087(3) Uani 0.559(7) 1 d PDU C 2
H76D H 0.1704 0.3652 0.4249 0.130 Uiso 0.559(7) 1 calc PR C 2
H76E H 0.1650 0.3775 0.4778 0.130 Uiso 0.559(7) 1 calc PR C 2
H76F H 0.1544 0.2747 0.4472 0.130 Uiso 0.559(7) 1 calc PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.344(2) . ?
Eu1 O3 2.356(2) . ?
Eu1 O6 2.367(2) . ?
Eu1 O9 2.369(2) . ?
Eu1 O10 2.409(3) . ?
Eu1 O8 2.413(2) . ?
Eu1 O7 2.417(2) . ?
Eu1 O5 2.437(2) . ?
Eu2 O11 2.378(2) 2 ?
Eu2 O11 2.378(2) . ?
Eu2 O14 2.382(2) 2 ?
Eu2 O14 2.382(2) . ?
Eu2 O15 2.415(2) 2 ?
Eu2 O15 2.415(2) . ?
Eu2 O13 2.416(2) 2 ?
Eu2 O13 2.416(2) . ?
F1 C31 1.315(5) . ?
F2 C31 1.287(5) . ?
F3 C31 1.307(5) . ?
F4 C35 1.337(4) . ?
F5 C35 1.328(4) . ?
F6 C35 1.329(5) . ?
F7 C36 1.325(5) . ?
F8 C36 1.310(5) . ?
F9 C36 1.319(5) . ?
F10 C40 1.328(5) . ?
F11 C40 1.311(5) . ?
F12 C40 1.307(5) . ?
F13 C41 1.327(6) . ?
F14 C41 1.316(5) . ?
F15 C41 1.328(5) . ?
F16 C45 1.342(7) . ?
F17 C45 1.236(9) . ?
F18 C45 1.395(8) . ?
F16' C45 1.442(11) . ?
F17' C45 1.394(15) . ?
F18' C45 1.114(12) . ?
C61 F21 1.331(9) . ?
C61 F19 1.341(9) . ?
C61 F20 1.345(9) . ?
C61 C62 1.590(13) . ?
C61' F20' 1.326(8) . ?
C61' F19' 1.331(8) . ?
C61' F21' 1.333(8) . ?
C61' C62 1.516(11) . ?
F22 C64 1.320(5) . ?
F23 C64 1.327(5) . ?
F24 C64 1.317(5) . ?
F25 C67 1.285(6) . ?
F26 C67 1.292(6) . ?
F27 C67 1.294(5) . ?
O1 N1 1.316(4) . ?
O2 N2 1.283(4) . ?
O3 N4 1.311(4) . ?
O4 N5 1.276(4) . ?
O5 C32 1.253(4) . ?
O6 C34 1.253(4) . ?
O7 C37 1.250(4) . ?
O8 C39 1.255(4) . ?
O9 C42 1.247(5) . ?
O10 C44 1.244(5) . ?
O11 N7 1.317(4) . ?
O12 N8 1.274(4) . ?
O13 C62 1.252(4) . ?
O14 C65 1.254(4) . ?
O15 C68 1.254(4) . ?
N1 C1 1.331(5) . ?
N1 C2 1.505(5) . ?
N2 C1 1.367(5) . ?
N2 C5 1.493(6) . ?
N3 C11 1.384(6) . ?
N3 C14 1.446(7) . ?
N3 C15 1.449(7) . ?
N4 C16 1.330(4) . ?
N4 C17 1.500(4) . ?
N5 C16 1.372(4) . ?
N5 C20 1.498(5) . ?
N6 C26 1.372(5) . ?
N6 C29 1.453(5) . ?
N6 C30 1.455(5) . ?
N7 C46 1.331(5) . ?
N7 C47 1.500(5) . ?
N8 C46 1.371(4) . ?
N8 C50 1.501(5) . ?
N9 C56 1.382(5) . ?
N9 C59 1.447(5) . ?
N9 C60 1.459(5) . ?
C1 C8 1.454(5) . ?
C2 C4 1.521(6) . ?
C2 C3 1.521(5) . ?
C2 C5 1.556(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.521(6) . ?
C5 C6 1.530(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.401(5) . ?
C8 C13 1.402(5) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(6) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.456(5) . ?
C17 C19 1.509(5) . ?
C17 C18 1.533(5) . ?
C17 C20 1.555(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.524(5) . ?
C20 C21 1.529(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.402(5) . ?
C23 C24 1.403(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(5) . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.398(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.535(5) . ?
C36 C37 1.540(5) . ?
C37 C38 1.394(5) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.541(5) . ?
C41 C42 1.536(6) . ?
C42 C43 1.398(6) . ?
C43 C44 1.394(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.534(6) . ?
C46 C53 1.447(5) . ?
C47 C48 1.517(5) . ?
C47 C49 1.525(5) . ?
C47 C50 1.570(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.524(5) . ?
C50 C52 1.531(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.398(5) . ?
C53 C54 1.406(5) . ?
C54 C55 1.377(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.408(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.406(5) . ?
C57 C58 1.372(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C66 1.385(5) 2 ?
C64 C65 1.539(6) . ?
C65 C66 1.390(5) . ?
C66 C62 1.385(5) 2 ?
C66 H66 0.9500 . ?
C67 C68 1.528(5) . ?
C68 C69 1.382(5) . ?
C69 C68 1.382(5) 2 ?
C69 H69 0.9500 . ?
C70 C71 1.525(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.404(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.497(10) . ?
C72 C73' 1.504(9) . ?
C72 H72A 0.9627 . ?
C72 H72B 0.9628 . ?
C72 H72C 0.9627 . ?
C72 H72D 0.9630 . ?
C73 C74 1.529(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.521(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.541(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73' C74' 1.533(10) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.513(10) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C76' 1.540(10) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 139.59(8) . . ?
O1 Eu1 O6 91.42(8) . . ?
O3 Eu1 O6 101.43(8) . . ?
O1 Eu1 O9 105.42(9) . . ?
O3 Eu1 O9 90.52(9) . . ?
O6 Eu1 O9 137.61(8) . . ?
O1 Eu1 O10 73.76(8) . . ?
O3 Eu1 O10 146.51(8) . . ?
O6 Eu1 O10 75.21(9) . . ?
O9 Eu1 O10 72.86(9) . . ?
O1 Eu1 O8 75.25(8) . . ?
O3 Eu1 O8 73.64(8) . . ?
O6 Eu1 O8 147.72(8) . . ?
O9 Eu1 O8 74.66(8) . . ?
O10 Eu1 O8 126.33(8) . . ?
O1 Eu1 O7 75.02(8) . . ?
O3 Eu1 O7 71.37(8) . . ?
O6 Eu1 O7 75.99(8) . . ?
O9 Eu1 O7 145.55(8) . . ?
O10 Eu1 O7 136.44(8) . . ?
O8 Eu1 O7 72.22(8) . . ?
O1 Eu1 O5 146.83(8) . . ?
O3 Eu1 O5 73.09(8) . . ?
O6 Eu1 O5 71.98(8) . . ?
O9 Eu1 O5 73.05(8) . . ?
O10 Eu1 O5 74.28(9) . . ?
O8 Eu1 O5 132.73(8) . . ?
O7 Eu1 O5 125.35(8) . . ?
O11 Eu2 O11 146.48(12) 2 . ?
O11 Eu2 O14 91.99(8) 2 2 ?
O11 Eu2 O14 99.03(8) . 2 ?
O11 Eu2 O14 99.03(8) 2 . ?
O11 Eu2 O14 91.99(8) . . ?
O14 Eu2 O14 141.17(12) 2 . ?
O11 Eu2 O15 76.65(8) 2 2 ?
O11 Eu2 O15 76.20(8) . 2 ?
O14 Eu2 O15 74.01(8) 2 2 ?
O14 Eu2 O15 144.76(8) . 2 ?
O11 Eu2 O15 76.20(8) 2 . ?
O11 Eu2 O15 76.65(8) . . ?
O14 Eu2 O15 144.76(8) 2 . ?
O14 Eu2 O15 74.01(8) . . ?
O15 Eu2 O15 70.99(12) 2 . ?
O11 Eu2 O13 71.82(8) 2 2 ?
O11 Eu2 O13 141.54(8) . 2 ?
O14 Eu2 O13 76.34(8) 2 2 ?
O14 Eu2 O13 72.13(8) . 2 ?
O15 Eu2 O13 135.37(8) 2 2 ?
O15 Eu2 O13 128.20(8) . 2 ?
O11 Eu2 O13 141.55(8) 2 . ?
O11 Eu2 O13 71.82(8) . . ?
O14 Eu2 O13 72.13(8) 2 . ?
O14 Eu2 O13 76.33(8) . . ?
O15 Eu2 O13 128.20(8) 2 . ?
O15 Eu2 O13 135.36(8) . . ?
O13 Eu2 O13 70.47(12) 2 . ?
F21 C61 F19 106.1(8) . . ?
F21 C61 F20 106.4(9) . . ?
F19 C61 F20 105.6(9) . . ?
F21 C61 C62 110.9(9) . . ?
F19 C61 C62 114.2(9) . . ?
F20 C61 C62 113.1(16) . . ?
F20' C61' F19' 108.1(7) . . ?
F20' C61' F21' 107.3(7) . . ?
F19' C61' F21' 107.0(7) . . ?
F20' C61' C62 111.5(10) . . ?
F19' C61' C62 112.3(7) . . ?
F21' C61' C62 110.4(7) . . ?
N1 O1 Eu1 137.4(2) . . ?
N4 O3 Eu1 139.2(2) . . ?
C32 O5 Eu1 133.0(2) . . ?
C34 O6 Eu1 135.4(2) . . ?
C37 O7 Eu1 133.4(2) . . ?
C39 O8 Eu1 133.4(2) . . ?
C42 O9 Eu1 134.2(3) . . ?
C44 O10 Eu1 132.8(3) . . ?
N7 O11 Eu2 137.5(2) . . ?
C62 O13 Eu2 131.8(2) . . ?
C65 O14 Eu2 133.7(2) . . ?
C68 O15 Eu2 135.6(2) . . ?
O1 N1 C1 125.8(3) . . ?
O1 N1 C2 119.3(3) . . ?
C1 N1 C2 114.4(3) . . ?
O2 N2 C1 125.4(3) . . ?
O2 N2 C5 121.2(3) . . ?
C1 N2 C5 113.2(3) . . ?
C11 N3 C14 118.6(5) . . ?
C11 N3 C15 120.8(4) . . ?
C14 N3 C15 118.4(5) . . ?
O3 N4 C16 125.9(3) . . ?
O3 N4 C17 119.2(3) . . ?
C16 N4 C17 113.9(3) . . ?
O4 N5 C16 125.7(3) . . ?
O4 N5 C20 121.7(3) . . ?
C16 N5 C20 112.5(3) . . ?
C26 N6 C29 120.2(3) . . ?
C26 N6 C30 119.5(3) . . ?
C29 N6 C30 117.1(3) . . ?
O11 N7 C46 125.5(3) . . ?
O11 N7 C47 119.7(3) . . ?
C46 N7 C47 114.4(3) . . ?
O12 N8 C46 125.4(3) . . ?
O12 N8 C50 120.7(3) . . ?
C46 N8 C50 113.8(3) . . ?
C56 N9 C59 119.8(3) . . ?
C56 N9 C60 119.4(3) . . ?
C59 N9 C60 117.0(3) . . ?
N1 C1 N2 107.0(3) . . ?
N1 C1 C8 127.3(3) . . ?
N2 C1 C8 125.7(3) . . ?
N1 C2 C4 106.6(3) . . ?
N1 C2 C3 108.9(3) . . ?
C4 C2 C3 110.2(4) . . ?
N1 C2 C5 100.3(3) . . ?
C4 C2 C5 114.8(3) . . ?
C3 C2 C5 115.1(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109.1(4) . . ?
N2 C5 C6 105.8(4) . . ?
C7 C5 C6 111.1(4) . . ?
N2 C5 C2 101.3(3) . . ?
C7 C5 C2 114.7(4) . . ?
C6 C5 C2 113.9(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.6(4) . . ?
C9 C8 C1 121.1(4) . . ?
C13 C8 C1 121.3(3) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 122.1(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
N3 C11 C10 121.5(4) . . ?
N3 C11 C12 121.4(5) . . ?
C10 C11 C12 117.1(4) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 121.5(4) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 107.1(3) . . ?
N4 C16 C23 127.5(3) . . ?
N5 C16 C23 125.3(3) . . ?
N4 C17 C19 110.2(3) . . ?
N4 C17 C18 105.8(3) . . ?
C19 C17 C18 110.2(3) . . ?
N4 C17 C20 100.2(3) . . ?
C19 C17 C20 115.3(3) . . ?
C18 C17 C20 114.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C22 109.2(3) . . ?
N5 C20 C21 106.8(3) . . ?
C22 C20 C21 110.8(3) . . ?
N5 C20 C17 100.8(3) . . ?
C22 C20 C17 114.6(3) . . ?
C21 C20 C17 113.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.5(3) . . ?
C28 C23 C16 120.7(3) . . ?
C24 C23 C16 121.8(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N6 C26 C27 121.6(3) . . ?
N6 C26 C25 121.6(3) . . ?
C27 C26 C25 116.8(3) . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C31 F3 106.9(4) . . ?
F2 C31 F1 105.7(4) . . ?
F3 C31 F1 105.9(4) . . ?
F2 C31 C32 111.2(4) . . ?
F3 C31 C32 114.9(4) . . ?
F1 C31 C32 111.7(3) . . ?
O5 C32 C33 128.6(3) . . ?
O5 C32 C31 113.9(3) . . ?
C33 C32 C31 117.5(3) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
O6 C34 C33 128.3(3) . . ?
O6 C34 C35 114.4(3) . . ?
C33 C34 C35 117.2(3) . . ?
F5 C35 F6 107.8(3) . . ?
F5 C35 F4 106.7(3) . . ?
F6 C35 F4 106.8(3) . . ?
F5 C35 C34 113.5(3) . . ?
F6 C35 C34 112.0(3) . . ?
F4 C35 C34 109.6(3) . . ?
F8 C36 F9 107.1(4) . . ?
F8 C36 F7 107.6(4) . . ?
F9 C36 F7 105.6(4) . . ?
F8 C36 C37 111.4(3) . . ?
F9 C36 C37 114.9(4) . . ?
F7 C36 C37 109.8(3) . . ?
O7 C37 C38 128.7(3) . . ?
O7 C37 C36 113.6(3) . . ?
C38 C37 C36 117.7(3) . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
O8 C39 C38 128.6(3) . . ?
O8 C39 C40 113.2(3) . . ?
C38 C39 C40 118.2(3) . . ?
F12 C40 F11 108.6(4) . . ?
F12 C40 F10 105.9(3) . . ?
F11 C40 F10 106.5(4) . . ?
F12 C40 C39 111.1(3) . . ?
F11 C40 C39 110.9(3) . . ?
F10 C40 C39 113.6(4) . . ?
F14 C41 F13 106.4(4) . . ?
F14 C41 F15 106.9(4) . . ?
F13 C41 F15 107.7(4) . . ?
F14 C41 C42 112.4(4) . . ?
F13 C41 C42 110.1(4) . . ?
F15 C41 C42 112.9(4) . . ?
O9 C42 C43 128.0(4) . . ?
O9 C42 C41 114.2(4) . . ?
C43 C42 C41 117.8(4) . . ?
C44 C43 C42 121.9(4) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
O10 C44 C43 128.4(4) . . ?
O10 C44 C45 114.0(4) . . ?
C43 C44 C45 117.6(4) . . ?
F18' C45 F17 127.0(9) . . ?
F18' C45 F16 57.4(10) . . ?
F17 C45 F16 113.1(7) . . ?
F18' C45 F17' 114.7(13) . . ?
F17 C45 F17' 31.6(7) . . ?
F16 C45 F17' 135.8(8) . . ?
F18' C45 F18 42.7(11) . . ?
F17 C45 F18 106.3(6) . . ?
F16 C45 F18 99.4(5) . . ?
F17' C45 F18 79.9(8) . . ?
F18' C45 F16' 108.7(11) . . ?
F17 C45 F16' 63.0(7) . . ?
F16 C45 F16' 57.0(6) . . ?
F17' C45 F16' 94.3(9) . . ?
F18 C45 F16' 138.2(6) . . ?
F18' C45 C44 117.1(8) . . ?
F17 C45 C44 114.3(6) . . ?
F16 C45 C44 111.7(5) . . ?
F17' C45 C44 109.6(7) . . ?
F18 C45 C44 110.9(4) . . ?
F16' C45 C44 110.1(6) . . ?
N7 C46 N8 107.5(3) . . ?
N7 C46 C53 128.1(3) . . ?
N8 C46 C53 124.4(3) . . ?
N7 C47 C48 108.9(3) . . ?
N7 C47 C49 106.6(3) . . ?
C48 C47 C49 110.2(4) . . ?
N7 C47 C50 101.8(3) . . ?
C48 C47 C50 114.1(3) . . ?
C49 C47 C50 114.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C51 108.7(3) . . ?
N8 C50 C52 106.7(3) . . ?
C51 C50 C52 109.6(3) . . ?
N8 C50 C47 100.8(3) . . ?
C51 C50 C47 115.1(3) . . ?
C52 C50 C47 115.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 117.8(3) . . ?
C58 C53 C46 121.5(3) . . ?
C54 C53 C46 120.7(3) . . ?
C55 C54 C53 121.1(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 121.2(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
N9 C56 C57 121.7(3) . . ?
N9 C56 C55 121.1(3) . . ?
C57 C56 C55 117.2(3) . . ?
C58 C57 C56 121.7(3) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C53 121.1(3) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 H60A 109.5 . . ?
N9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C62 C66 128.7(4) . 2 ?
O13 C62 C61' 112.8(4) . . ?
C66 C62 C61' 117.7(4) 2 . ?
O13 C62 C61 115.5(5) . . ?
C66 C62 C61 114.9(5) 2 . ?
C61' C62 C61 20.6(4) . . ?
F24 C64 F22 108.2(4) . . ?
F24 C64 F23 106.6(4) . . ?
F22 C64 F23 105.1(4) . . ?
F24 C64 C65 113.8(3) . . ?
F22 C64 C65 111.1(3) . . ?
F23 C64 C65 111.4(3) . . ?
O14 C65 C66 128.4(4) . . ?
O14 C65 C64 114.4(3) . . ?
C66 C65 C64 117.2(3) . . ?
C62 C66 C65 121.4(4) 2 . ?
C62 C66 H66 119.3 2 . ?
C65 C66 H66 119.3 . . ?
F25 C67 F26 105.0(5) . . ?
F25 C67 F27 106.4(4) . . ?
F26 C67 F27 105.8(4) . . ?
F25 C67 C68 111.9(4) . . ?
F26 C67 C68 111.6(4) . . ?
F27 C67 C68 115.4(4) . . ?
O15 C68 C69 128.1(4) . . ?
O15 C68 C67 113.8(3) . . ?
C69 C68 C67 118.1(3) . . ?
C68 C69 C68 121.7(5) . 2 ?
C68 C69 H69 119.2 . . ?
C68 C69 H69 119.2 2 . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C70 118.0(8) . . ?
C72 C71 H71A 107.8 . . ?
C70 C71 H71A 107.8 . . ?
C72 C71 H71B 107.8 . . ?
C70 C71 H71B 107.8 . . ?
H71A C71 H71B 107.1 . . ?
C71 C72 C73 122.2(10) . . ?
C71 C72 C73' 120.1(10) . . ?
C73 C72 C73' 2.9(13) . . ?
C71 C72 H72A 108.5 . . ?
C73 C72 H72A 107.7 . . ?
C73' C72 H72A 110.5 . . ?
C71 C72 H72B 105.6 . . ?
C73 C72 H72B 105.2 . . ?
C73' C72 H72B 104.5 . . ?
H72A C72 H72B 106.7 . . ?
C71 C72 H72C 108.8 . . ?
C73 C72 H72C 105.3 . . ?
C73' C72 H72C 108.1 . . ?
H72A C72 H72C 3.0 . . ?
H72B C72 H72C 109.3 . . ?
C71 C72 H72D 106.0 . . ?
C73 C72 H72D 106.9 . . ?
C73' C72 H72D 106.3 . . ?
H72A C72 H72D 104.2 . . ?
H72B C72 H72D 2.6 . . ?
H72C C72 H72D 106.8 . . ?
C72 C73 C74 114.8(11) . . ?
C72 C73 H73A 108.6 . . ?
C74 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
C74 C73 H73B 108.6 . . ?
H73A C73 H73B 107.5 . . ?
C75 C74 C73 111.3(9) . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C74 C75 C76 109.1(9) . . ?
C74 C75 H75A 109.9 . . ?
C76 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
C76 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C72 C73' C74' 108.1(8) . . ?
C72 C73' H73C 110.1 . . ?
C74' C73' H73C 110.1 . . ?
C72 C73' H73D 110.1 . . ?
C74' C73' H73D 110.1 . . ?
H73C C73' H73D 108.4 . . ?
C75' C74' C73' 110.8(9) . . ?
C75' C74' H74C 109.5 . . ?
C73' C74' H74C 109.5 . . ?
C75' C74' H74D 109.5 . . ?
C73' C74' H74D 109.5 . . ?
H74C C74' H74D 108.1 . . ?
C74' C75' C76' 110.9(9) . . ?
C74' C75' H75C 109.5 . . ?
C76' C75' H75C 109.5 . . ?
C74' C75' H75D 109.5 . . ?
C76' C75' H75D 109.5 . . ?
H75C C75' H75D 108.0 . . ?
C75' C76' H76D 109.5 . . ?
C75' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C75' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 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
O3 Eu1 O1 N1 -173.9(3) . . . . ?
O6 Eu1 O1 N1 -64.3(3) . . . . ?
O9 Eu1 O1 N1 76.4(3) . . . . ?
O10 Eu1 O1 N1 9.9(3) . . . . ?
O8 Eu1 O1 N1 145.5(3) . . . . ?
O7 Eu1 O1 N1 -139.4(3) . . . . ?
O5 Eu1 O1 N1 -6.1(4) . . . . ?
O1 Eu1 O3 N4 -174.2(3) . . . . ?
O6 Eu1 O3 N4 79.8(3) . . . . ?
O9 Eu1 O3 N4 -59.3(3) . . . . ?
O10 Eu1 O3 N4 -0.7(4) . . . . ?
O8 Eu1 O3 N4 -133.1(3) . . . . ?
O7 Eu1 O3 N4 150.6(3) . . . . ?
O5 Eu1 O3 N4 12.8(3) . . . . ?
O1 Eu1 O5 C32 -51.6(4) . . . . ?
O3 Eu1 O5 C32 120.1(3) . . . . ?
O6 Eu1 O5 C32 11.6(3) . . . . ?
O9 Eu1 O5 C32 -144.0(3) . . . . ?
O10 Eu1 O5 C32 -67.6(3) . . . . ?
O8 Eu1 O5 C32 167.1(3) . . . . ?
O7 Eu1 O5 C32 68.7(3) . . . . ?
O1 Eu1 O6 C34 139.1(3) . . . . ?
O3 Eu1 O6 C34 -79.4(3) . . . . ?
O9 Eu1 O6 C34 24.2(4) . . . . ?
O10 Eu1 O6 C34 66.3(3) . . . . ?
O8 Eu1 O6 C34 -156.8(3) . . . . ?
O7 Eu1 O6 C34 -146.7(3) . . . . ?
O5 Eu1 O6 C34 -11.6(3) . . . . ?
O1 Eu1 O7 C37 -92.4(3) . . . . ?
O3 Eu1 O7 C37 64.8(3) . . . . ?
O6 Eu1 O7 C37 172.2(3) . . . . ?
O9 Eu1 O7 C37 3.1(4) . . . . ?
O10 Eu1 O7 C37 -137.9(3) . . . . ?
O8 Eu1 O7 C37 -13.4(3) . . . . ?
O5 Eu1 O7 C37 116.8(3) . . . . ?
O1 Eu1 O8 C39 92.9(3) . . . . ?
O3 Eu1 O8 C39 -61.0(3) . . . . ?
O6 Eu1 O8 C39 24.5(4) . . . . ?
O9 Eu1 O8 C39 -156.2(3) . . . . ?
O10 Eu1 O8 C39 149.4(3) . . . . ?
O7 Eu1 O8 C39 14.2(3) . . . . ?
O5 Eu1 O8 C39 -107.8(3) . . . . ?
O1 Eu1 O9 C42 -80.3(3) . . . . ?
O3 Eu1 O9 C42 137.2(3) . . . . ?
O6 Eu1 O9 C42 29.6(4) . . . . ?
O10 Eu1 O9 C42 -13.2(3) . . . . ?
O8 Eu1 O9 C42 -149.9(4) . . . . ?
O7 Eu1 O9 C42 -166.2(3) . . . . ?
O5 Eu1 O9 C42 65.1(3) . . . . ?
O1 Eu1 O10 C44 125.4(3) . . . . ?
O3 Eu1 O10 C44 -50.2(4) . . . . ?
O6 Eu1 O10 C44 -138.7(3) . . . . ?
O9 Eu1 O10 C44 13.1(3) . . . . ?
O8 Eu1 O10 C44 68.3(3) . . . . ?
O7 Eu1 O10 C44 171.2(3) . . . . ?
O5 Eu1 O10 C44 -63.6(3) . . . . ?
O11 Eu2 O11 N7 179.4(3) 2 . . . ?
O14 Eu2 O11 N7 -72.9(3) 2 . . . ?
O14 Eu2 O11 N7 69.8(3) . . . . ?
O15 Eu2 O11 N7 -143.8(3) 2 . . . ?
O15 Eu2 O11 N7 142.8(3) . . . . ?
O13 Eu2 O11 N7 6.5(4) 2 . . . ?
O13 Eu2 O11 N7 -5.2(3) . . . . ?
O11 Eu2 O13 C62 48.9(4) 2 . . . ?
O11 Eu2 O13 C62 -127.0(3) . . . . ?
O14 Eu2 O13 C62 -20.7(3) 2 . . . ?
O14 Eu2 O13 C62 136.3(3) . . . . ?
O15 Eu2 O13 C62 -72.3(3) 2 . . . ?
O15 Eu2 O13 C62 -174.2(3) . . . . ?
O13 Eu2 O13 C62 60.7(3) 2 . . . ?
O11 Eu2 O14 C65 84.5(3) 2 . . . ?
O11 Eu2 O14 C65 -127.2(3) . . . . ?
O14 Eu2 O14 C65 -20.2(3) 2 . . . ?
O15 Eu2 O14 C65 164.2(3) 2 . . . ?
O15 Eu2 O14 C65 157.3(3) . . . . ?
O13 Eu2 O14 C65 17.1(3) 2 . . . ?
O13 Eu2 O14 C65 -56.5(3) . . . . ?
O11 Eu2 O15 C68 -80.2(3) 2 . . . ?
O11 Eu2 O15 C68 80.0(3) . . . . ?
O14 Eu2 O15 C68 -6.8(4) 2 . . . ?
O14 Eu2 O15 C68 176.0(3) . . . . ?
O15 Eu2 O15 C68 0.2(3) 2 . . . ?
O13 Eu2 O15 C68 -133.2(3) 2 . . . ?
O13 Eu2 O15 C68 125.8(3) . . . . ?
Eu1 O1 N1 C1 -79.5(4) . . . . ?
Eu1 O1 N1 C2 109.4(3) . . . . ?
Eu1 O3 N4 C16 -82.0(4) . . . . ?
Eu1 O3 N4 C17 110.3(3) . . . . ?
Eu2 O11 N7 C46 82.9(4) . . . . ?
Eu2 O11 N7 C47 -104.8(3) . . . . ?
O1 N1 C1 N2 -178.5(3) . . . . ?
C2 N1 C1 N2 -6.9(4) . . . . ?
O1 N1 C1 C8 0.7(6) . . . . ?
C2 N1 C1 C8 172.2(3) . . . . ?
O2 N2 C1 N1 178.4(3) . . . . ?
C5 N2 C1 N1 -6.9(4) . . . . ?
O2 N2 C1 C8 -0.8(6) . . . . ?
C5 N2 C1 C8 174.0(3) . . . . ?
O1 N1 C2 C4 68.8(4) . . . . ?
C1 N1 C2 C4 -103.3(4) . . . . ?
O1 N1 C2 C3 -50.0(4) . . . . ?
C1 N1 C2 C3 137.8(4) . . . . ?
O1 N1 C2 C5 -171.3(3) . . . . ?
C1 N1 C2 C5 16.6(4) . . . . ?
O2 N2 C5 C7 -47.1(5) . . . . ?
C1 N2 C5 C7 138.0(4) . . . . ?
O2 N2 C5 C6 72.6(4) . . . . ?
C1 N2 C5 C6 -102.4(4) . . . . ?
O2 N2 C5 C2 -168.4(3) . . . . ?
C1 N2 C5 C2 16.6(4) . . . . ?
N1 C2 C5 N2 -18.0(3) . . . . ?
C4 C2 C5 N2 95.9(4) . . . . ?
C3 C2 C5 N2 -134.7(4) . . . . ?
N1 C2 C5 C7 -135.3(4) . . . . ?
C4 C2 C5 C7 -21.4(5) . . . . ?
C3 C2 C5 C7 108.0(5) . . . . ?
N1 C2 C5 C6 95.1(4) . . . . ?
C4 C2 C5 C6 -151.0(4) . . . . ?
C3 C2 C5 C6 -21.6(5) . . . . ?
N1 C1 C8 C9 154.5(4) . . . . ?
N2 C1 C8 C9 -26.5(5) . . . . ?
N1 C1 C8 C13 -26.1(6) . . . . ?
N2 C1 C8 C13 152.9(4) . . . . ?
C13 C8 C9 C10 -1.8(6) . . . . ?
C1 C8 C9 C10 177.6(4) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C14 N3 C11 C10 8.8(7) . . . . ?
C15 N3 C11 C10 171.6(4) . . . . ?
C14 N3 C11 C12 -171.5(4) . . . . ?
C15 N3 C11 C12 -8.7(7) . . . . ?
C9 C10 C11 N3 -179.1(4) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
N3 C11 C12 C13 178.1(4) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C11 C12 C13 C8 1.2(6) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C1 C8 C13 C12 -178.6(3) . . . . ?
O3 N4 C16 N5 -177.7(3) . . . . ?
C17 N4 C16 N5 -9.5(4) . . . . ?
O3 N4 C16 C23 -0.5(6) . . . . ?
C17 N4 C16 C23 167.8(3) . . . . ?
O4 N5 C16 N4 177.0(3) . . . . ?
C20 N5 C16 N4 -6.9(4) . . . . ?
O4 N5 C16 C23 -0.3(6) . . . . ?
C20 N5 C16 C23 175.7(3) . . . . ?
O3 N4 C17 C19 -48.4(4) . . . . ?
C16 N4 C17 C19 142.5(3) . . . . ?
O3 N4 C17 C18 70.6(4) . . . . ?
C16 N4 C17 C18 -98.5(4) . . . . ?
O3 N4 C17 C20 -170.3(3) . . . . ?
C16 N4 C17 C20 20.6(4) . . . . ?
O4 N5 C20 C22 -43.8(4) . . . . ?
C16 N5 C20 C22 140.0(3) . . . . ?
O4 N5 C20 C21 76.1(4) . . . . ?
C16 N5 C20 C21 -100.2(4) . . . . ?
O4 N5 C20 C17 -164.8(3) . . . . ?
C16 N5 C20 C17 19.0(4) . . . . ?
N4 C17 C20 N5 -21.5(3) . . . . ?
C19 C17 C20 N5 -139.7(3) . . . . ?
C18 C17 C20 N5 91.1(3) . . . . ?
N4 C17 C20 C22 -138.6(3) . . . . ?
C19 C17 C20 C22 103.1(4) . . . . ?
C18 C17 C20 C22 -26.0(4) . . . . ?
N4 C17 C20 C21 92.5(3) . . . . ?
C19 C17 C20 C21 -25.8(5) . . . . ?
C18 C17 C20 C21 -155.0(3) . . . . ?
N4 C16 C23 C28 -26.3(5) . . . . ?
N5 C16 C23 C28 150.5(3) . . . . ?
N4 C16 C23 C24 154.6(4) . . . . ?
N5 C16 C23 C24 -28.7(5) . . . . ?
C28 C23 C24 C25 -1.6(5) . . . . ?
C16 C23 C24 C25 177.6(3) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C29 N6 C26 C27 -164.7(4) . . . . ?
C30 N6 C26 C27 -5.2(6) . . . . ?
C29 N6 C26 C25 15.0(6) . . . . ?
C30 N6 C26 C25 174.5(4) . . . . ?
C24 C25 C26 N6 -177.2(3) . . . . ?
C24 C25 C26 C27 2.5(5) . . . . ?
N6 C26 C27 C28 177.5(3) . . . . ?
C25 C26 C27 C28 -2.2(5) . . . . ?
C26 C27 C28 C23 0.0(6) . . . . ?
C24 C23 C28 C27 1.9(5) . . . . ?
C16 C23 C28 C27 -177.3(3) . . . . ?
Eu1 O5 C32 C33 -10.1(6) . . . . ?
Eu1 O5 C32 C31 170.7(2) . . . . ?
F2 C31 C32 O5 -57.5(5) . . . . ?
F3 C31 C32 O5 -179.1(4) . . . . ?
F1 C31 C32 O5 60.3(5) . . . . ?
F2 C31 C32 C33 123.2(5) . . . . ?
F3 C31 C32 C33 1.6(6) . . . . ?
F1 C31 C32 C33 -119.0(4) . . . . ?
O5 C32 C33 C34 1.2(6) . . . . ?
C31 C32 C33 C34 -179.6(4) . . . . ?
Eu1 O6 C34 C33 9.8(6) . . . . ?
Eu1 O6 C34 C35 -167.3(2) . . . . ?
C32 C33 C34 O6 -0.7(6) . . . . ?
C32 C33 C34 C35 176.3(3) . . . . ?
O6 C34 C35 F5 -155.7(3) . . . . ?
C33 C34 C35 F5 26.9(5) . . . . ?
O6 C34 C35 F6 -33.3(4) . . . . ?
C33 C34 C35 F6 149.2(3) . . . . ?
O6 C34 C35 F4 85.1(4) . . . . ?
C33 C34 C35 F4 -92.4(4) . . . . ?
Eu1 O7 C37 C38 9.4(6) . . . . ?
Eu1 O7 C37 C36 -170.8(2) . . . . ?
F8 C36 C37 O7 57.7(5) . . . . ?
F9 C36 C37 O7 179.8(3) . . . . ?
F7 C36 C37 O7 -61.3(5) . . . . ?
F8 C36 C37 C38 -122.4(4) . . . . ?
F9 C36 C37 C38 -0.4(5) . . . . ?
F7 C36 C37 C38 118.5(4) . . . . ?
O7 C37 C38 C39 2.6(6) . . . . ?
C36 C37 C38 C39 -177.3(3) . . . . ?
Eu1 O8 C39 C38 -11.1(6) . . . . ?
Eu1 O8 C39 C40 168.3(2) . . . . ?
C37 C38 C39 O8 -1.7(6) . . . . ?
C37 C38 C39 C40 178.9(3) . . . . ?
O8 C39 C40 F12 51.1(5) . . . . ?
C38 C39 C40 F12 -129.4(4) . . . . ?
O8 C39 C40 F11 -69.8(4) . . . . ?
C38 C39 C40 F11 109.7(4) . . . . ?
O8 C39 C40 F10 170.4(3) . . . . ?
C38 C39 C40 F10 -10.1(5) . . . . ?
Eu1 O9 C42 C43 10.5(6) . . . . ?
Eu1 O9 C42 C41 -167.1(3) . . . . ?
F14 C41 C42 O9 -36.1(5) . . . . ?
F13 C41 C42 O9 82.4(5) . . . . ?
F15 C41 C42 O9 -157.2(4) . . . . ?
F14 C41 C42 C43 145.9(4) . . . . ?
F13 C41 C42 C43 -95.6(5) . . . . ?
F15 C41 C42 C43 24.9(6) . . . . ?
O9 C42 C43 C44 0.5(7) . . . . ?
C41 C42 C43 C44 178.1(4) . . . . ?
Eu1 O10 C44 C43 -10.5(6) . . . . ?
Eu1 O10 C44 C45 170.1(3) . . . . ?
C42 C43 C44 O10 -0.3(7) . . . . ?
C42 C43 C44 C45 179.1(4) . . . . ?
O10 C44 C45 F18' -74.8(14) . . . . ?
C43 C44 C45 F18' 105.7(14) . . . . ?
O10 C44 C45 F17 91.8(8) . . . . ?
C43 C44 C45 F17 -87.7(8) . . . . ?
O10 C44 C45 F16 -138.2(6) . . . . ?
C43 C44 C45 F16 42.3(8) . . . . ?
O10 C44 C45 F17' 58.0(9) . . . . ?
C43 C44 C45 F17' -121.5(9) . . . . ?
O10 C44 C45 F18 -28.3(6) . . . . ?
C43 C44 C45 F18 152.2(5) . . . . ?
O10 C44 C45 F16' 160.4(8) . . . . ?
C43 C44 C45 F16' -19.1(9) . . . . ?
O11 N7 C46 N8 177.8(3) . . . . ?
C47 N7 C46 N8 5.0(4) . . . . ?
O11 N7 C46 C53 -0.1(6) . . . . ?
C47 N7 C46 C53 -172.8(3) . . . . ?
O12 N8 C46 N7 -178.3(3) . . . . ?
C50 N8 C46 N7 4.6(4) . . . . ?
O12 N8 C46 C53 -0.3(6) . . . . ?
C50 N8 C46 C53 -177.5(3) . . . . ?
O11 N7 C47 C48 54.4(4) . . . . ?
C46 N7 C47 C48 -132.4(3) . . . . ?
O11 N7 C47 C49 -64.6(4) . . . . ?
C46 N7 C47 C49 108.6(3) . . . . ?
O11 N7 C47 C50 175.1(3) . . . . ?
C46 N7 C47 C50 -11.7(4) . . . . ?
O12 N8 C50 C51 50.1(4) . . . . ?
C46 N8 C50 C51 -132.6(3) . . . . ?
O12 N8 C50 C52 -68.0(4) . . . . ?
C46 N8 C50 C52 109.3(4) . . . . ?
O12 N8 C50 C47 171.5(3) . . . . ?
C46 N8 C50 C47 -11.2(4) . . . . ?
N7 C47 C50 N8 12.4(3) . . . . ?
C48 C47 C50 N8 129.5(3) . . . . ?
C49 C47 C50 N8 -102.1(4) . . . . ?
N7 C47 C50 C51 129.1(3) . . . . ?
C48 C47 C50 C51 -113.8(4) . . . . ?
C49 C47 C50 C51 14.6(5) . . . . ?
N7 C47 C50 C52 -101.9(3) . . . . ?
C48 C47 C50 C52 15.2(5) . . . . ?
C49 C47 C50 C52 143.6(4) . . . . ?
N7 C46 C53 C58 32.4(5) . . . . ?
N8 C46 C53 C58 -145.1(4) . . . . ?
N7 C46 C53 C54 -148.6(4) . . . . ?
N8 C46 C53 C54 33.9(5) . . . . ?
C58 C53 C54 C55 0.7(5) . . . . ?
C46 C53 C54 C55 -178.3(3) . . . . ?
C53 C54 C55 C56 0.8(6) . . . . ?
C59 N9 C56 C57 -7.9(5) . . . . ?
C60 N9 C56 C57 -165.0(3) . . . . ?
C59 N9 C56 C55 173.2(3) . . . . ?
C60 N9 C56 C55 16.0(5) . . . . ?
C54 C55 C56 N9 177.2(3) . . . . ?
C54 C55 C56 C57 -1.8(5) . . . . ?
N9 C56 C57 C58 -177.7(3) . . . . ?
C55 C56 C57 C58 1.3(5) . . . . ?
C56 C57 C58 C53 0.3(5) . . . . ?
C54 C53 C58 C57 -1.3(5) . . . . ?
C46 C53 C58 C57 177.8(3) . . . . ?
Eu2 O13 C62 C66 19.2(6) . . . 2 ?
Eu2 O13 C62 C61' -171.5(4) . . . . ?
Eu2 O13 C62 C61 -149.1(4) . . . . ?
F20' C61' C62 O13 160.4(6) . . . . ?
F19' C61' C62 O13 -78.1(7) . . . . ?
F21' C61' C62 O13 41.2(8) . . . . ?
F20' C61' C62 C66 -28.9(8) . . . 2 ?
F19' C61' C62 C66 92.6(7) . . . 2 ?
F21' C61' C62 C66 -148.2(6) . . . 2 ?
F20' C61' C62 C61 58.4(17) . . . . ?
F19' C61' C62 C61 180(100) . . . . ?
F21' C61' C62 C61 -60.8(17) . . . . ?
F21 C61 C62 O13 -42.9(10) . . . . ?
F19 C61 C62 O13 77.0(9) . . . . ?
F20 C61 C62 O13 -162.3(7) . . . . ?
F21 C61 C62 C66 147.2(8) . . . 2 ?
F19 C61 C62 C66 -92.9(9) . . . 2 ?
F20 C61 C62 C66 27.8(9) . . . 2 ?
F21 C61 C62 C61' 44.4(16) . . . . ?
F19 C61 C62 C61' 164(2) . . . . ?
F20 C61 C62 C61' -75.1(19) . . . . ?
Eu2 O14 C65 C66 -11.0(6) . . . . ?
Eu2 O14 C65 C64 167.2(2) . . . . ?
F24 C64 C65 O14 160.9(4) . . . . ?
F22 C64 C65 O14 -76.6(4) . . . . ?
F23 C64 C65 O14 40.3(5) . . . . ?
F24 C64 C65 C66 -20.7(5) . . . . ?
F22 C64 C65 C66 101.8(4) . . . . ?
F23 C64 C65 C66 -141.3(4) . . . . ?
O14 C65 C66 C62 -2.9(6) . . . 2 ?
C64 C65 C66 C62 179.0(3) . . . 2 ?
Eu2 O15 C68 C69 -0.4(6) . . . . ?
Eu2 O15 C68 C67 179.5(2) . . . . ?
F25 C67 C68 O15 56.5(6) . . . . ?
F26 C67 C68 O15 -60.8(5) . . . . ?
F27 C67 C68 O15 178.3(4) . . . . ?
F25 C67 C68 C69 -123.6(5) . . . . ?
F26 C67 C68 C69 119.1(4) . . . . ?
F27 C67 C68 C69 -1.7(6) . . . . ?
O15 C68 C69 C68 0.2(3) . . . 2 ?
C67 C68 C69 C68 -179.7(4) . . . 2 ?
C70 C71 C72 C73 179.4(12) . . . . ?
C70 C71 C72 C73' -178.2(9) . . . . ?
C71 C72 C73 C74 156.1(12) . . . . ?
C73' C72 C73 C74 112(23) . . . . ?
C72 C73 C74 C75 -108(2) . . . . ?
C73 C74 C75 C76 -37(2) . . . . ?
C71 C72 C73' C74' 84.3(15) . . . . ?
C73 C72 C73' C74' -139(23) . . . . ?
C72 C73' C74' C75' 174.3(11) . . . . ?
C73' C74' C75' C76' 71.0(19) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.072
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_m121016f1-sr
_database_code_depnum_ccdc_archive 'CCDC 1063968'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C135 H141 F54 N18 O30 Tb3'
_chemical_formula_weight         3998.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   49.914(19)
_cell_length_b                   12.461(4)
_cell_length_c                   28.558(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.821(8)
_cell_angle_gamma                90.00
_cell_volume                     17386(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    21296
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7992
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7580
_exptl_absorpt_correction_T_max  0.7953
_exptl_absorpt_process_details   Crystalclear

_exptl_special_details           
; 
Rigaku CrystalClear-SM Expert 2.0 r4 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            59484
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15238
_reflns_number_gt                13011
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+4.1657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15238
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.143700(4) 0.320145(15) 0.083397(7) 0.02914(8) Uani 1 1 d . . .
Tb2 Tb 0.0000 0.81331(2) 0.2500 0.02926(9) Uani 1 2 d S . .
F1 F 0.18550(7) -0.0330(2) 0.04494(14) 0.0846(11) Uani 1 1 d U . .
F2 F 0.20629(10) 0.0022(3) 0.11493(13) 0.1147(16) Uani 1 1 d U . .
F3 F 0.22658(7) 0.0160(3) 0.05846(15) 0.0914(12) Uani 1 1 d U . .
F4 F 0.23820(5) 0.4572(2) 0.07199(9) 0.0534(7) Uani 1 1 d U . .
F5 F 0.24094(6) 0.3662(3) 0.00957(11) 0.0653(8) Uani 1 1 d U . .
F6 F 0.21101(5) 0.4909(2) 0.00526(9) 0.0522(7) Uani 1 1 d U . .
F7 F 0.12040(7) 0.6195(2) -0.03602(12) 0.0728(10) Uani 1 1 d U . .
F8 F 0.10997(7) 0.4806(2) -0.07911(9) 0.0692(9) Uani 1 1 d U . .
F9 F 0.07891(6) 0.5820(2) -0.06396(9) 0.0561(7) Uani 1 1 d U . .
F10 F 0.02946(5) 0.4295(3) 0.04058(11) 0.0686(9) Uani 1 1 d U . .
F11 F 0.04280(6) 0.2740(2) 0.06454(14) 0.0823(11) Uani 1 1 d U . .
F12 F 0.04988(6) 0.4072(3) 0.11182(11) 0.0828(11) Uani 1 1 d U . .
F13 F 0.13078(9) -0.0322(3) 0.16626(15) 0.0979(13) Uani 1 1 d U . .
F14 F 0.10053(8) 0.0744(3) 0.18064(14) 0.0908(11) Uani 1 1 d U . .
F15 F 0.13444(10) 0.0376(3) 0.23630(14) 0.1162(15) Uani 1 1 d U . .
F16 F 0.21432(18) 0.2333(9) 0.2654(3) 0.082(3) Uani 0.612(19) 1 d PU A 1
F17 F 0.2189(3) 0.3761(14) 0.2266(6) 0.133(6) Uani 0.612(19) 1 d PU A 1
F18 F 0.23150(15) 0.2265(14) 0.2040(3) 0.101(4) Uani 0.612(19) 1 d PU A 1
F16' F 0.2217(4) 0.2060(16) 0.2504(9) 0.130(7) Uani 0.388(19) 1 d PU A 2
F17' F 0.2126(3) 0.3742(16) 0.2421(6) 0.071(4) Uani 0.388(19) 1 d PU A 2
F18' F 0.2324(2) 0.3081(19) 0.1962(5) 0.092(5) Uani 0.388(19) 1 d PU A 2
F19 F 0.0232(2) 0.4220(7) 0.2637(4) 0.082(4) Uani 0.377(9) 1 d PDU B 3
F20 F 0.0432(5) 0.4044(15) 0.2080(8) 0.052(4) Uani 0.377(9) 1 d PDU B 3
F21 F 0.0616(2) 0.4852(10) 0.2740(5) 0.089(5) Uani 0.377(9) 1 d PDU B 3
F19' F 0.06946(10) 0.5121(4) 0.2315(2) 0.079(2) Uani 0.623(9) 1 d PDU B 4
F20' F 0.0365(3) 0.3981(10) 0.2121(6) 0.069(4) Uani 0.623(9) 1 d PDU B 4
F21' F 0.04651(16) 0.4729(6) 0.2824(2) 0.071(2) Uani 0.623(9) 1 d PDU B 4
F22 F 0.04542(6) 0.6200(3) 0.40285(10) 0.0782(10) Uani 1 1 d U . .
F23 F 0.02140(7) 0.7421(3) 0.42398(10) 0.0740(9) Uani 1 1 d U . .
F24 F 0.00856(7) 0.5812(3) 0.42490(10) 0.0845(11) Uani 1 1 d U . .
F25 F 0.02988(14) 1.1138(6) 0.3671(2) 0.109(3) Uani 0.70 1 d PDU C 1
F26 F -0.01363(17) 1.1135(5) 0.3615(3) 0.094(2) Uani 0.70 1 d PDU C 1
F27 F 0.00506(15) 1.2380(4) 0.3323(2) 0.0695(18) Uani 0.70 1 d PDU C 1
F25' F 0.0155(3) 1.0799(9) 0.3786(3) 0.054(3) Uani 0.30 1 d PDU C 2
F26' F -0.0194(3) 1.1578(16) 0.3450(7) 0.097(6) Uani 0.30 1 d PDU C 2
F27' F 0.0192(3) 1.2238(10) 0.3389(7) 0.077(5) Uani 0.30 1 d PDU C 2
O1 O 0.14268(5) 0.4870(2) 0.11935(9) 0.0337(6) Uani 1 1 d . . .
O2 O 0.18567(8) 0.6217(3) 0.26620(12) 0.0694(11) Uani 1 1 d . . .
O3 O 0.11854(5) 0.2236(2) 0.01921(10) 0.0338(6) Uani 1 1 d . . .
O4 O 0.13434(7) -0.0696(3) -0.07087(12) 0.0528(8) Uani 1 1 d . . .
O5 O 0.17024(6) 0.1638(2) 0.07499(11) 0.0379(7) Uani 1 1 d . . .
O6 O 0.18161(5) 0.3757(2) 0.05382(9) 0.0332(6) Uani 1 1 d . . .
O7 O 0.12668(5) 0.4417(2) 0.01950(9) 0.0301(6) Uani 1 1 d . . .
O8 O 0.09680(5) 0.3517(2) 0.08389(10) 0.0325(6) Uani 1 1 d . . .
O9 O 0.13141(6) 0.1928(2) 0.13540(11) 0.0432(8) Uani 1 1 d . . .
O10 O 0.17982(6) 0.3162(2) 0.15228(11) 0.0426(8) Uani 1 1 d . . .
O11 O 0.04573(6) 0.8692(2) 0.25696(10) 0.0369(7) Uani 1 1 d . . .
O12 O 0.12144(6) 0.7080(3) 0.21739(11) 0.0525(9) Uani 1 1 d . . .
O13 O 0.02738(6) 0.6580(2) 0.24780(10) 0.0359(7) Uani 1 1 d . . .
O14 O 0.00883(6) 0.7509(2) 0.32938(10) 0.0354(6) Uani 1 1 d . . .
O15 O 0.00347(6) 0.9684(2) 0.29981(9) 0.0353(7) Uani 1 1 d . . .
N1 N 0.15853(7) 0.5443(3) 0.15221(11) 0.0345(8) Uani 1 1 d . . .
N2 N 0.17865(9) 0.6065(3) 0.22051(14) 0.0537(11) Uani 1 1 d . . .
N3 N 0.10274(12) 0.2339(4) 0.29333(19) 0.0760(15) Uani 1 1 d . . .
N4 N 0.11761(7) 0.1271(3) 0.00034(12) 0.0316(7) Uani 1 1 d . . .
N5 N 0.12484(7) -0.0104(3) -0.04178(12) 0.0371(8) Uani 1 1 d . . .
N6 N 0.20930(8) 0.3263(4) -0.11049(14) 0.0538(11) Uani 1 1 d . . .
N7 N 0.06977(7) 0.8236(3) 0.26010(12) 0.0329(8) Uani 1 1 d . . .
N8 N 0.10555(7) 0.7489(3) 0.24213(12) 0.0386(8) Uani 1 1 d . . .
N9 N 0.03327(7) 0.7954(3) 0.02609(13) 0.0389(8) Uani 1 1 d . . .
C1 C 0.16077(9) 0.5292(4) 0.19887(15) 0.0433(11) Uani 1 1 d . . .
C2 C 0.17150(8) 0.6434(4) 0.13866(15) 0.0384(10) Uani 1 1 d . . .
C3 C 0.18459(11) 0.6214(4) 0.09586(19) 0.0596(14) Uani 1 1 d . . .
H3A H 0.1959 0.5566 0.1019 0.089 Uiso 1 1 calc R . .
H3B H 0.1961 0.6825 0.0910 0.089 Uiso 1 1 calc R . .
H3C H 0.1702 0.6110 0.0672 0.089 Uiso 1 1 calc R . .
C4 C 0.14907(10) 0.7254(4) 0.12474(17) 0.0472(11) Uani 1 1 d . . .
H4A H 0.1349 0.6966 0.0989 0.071 Uiso 1 1 calc R . .
H4B H 0.1567 0.7911 0.1138 0.071 Uiso 1 1 calc R . .
H4C H 0.1410 0.7418 0.1525 0.071 Uiso 1 1 calc R . .
C5 C 0.19187(11) 0.6674(4) 0.1868(2) 0.0605(15) Uani 1 1 d . . .
C6 C 0.21993(12) 0.6169(6) 0.1894(3) 0.092(2) Uani 1 1 d . . .
H6A H 0.2307 0.6232 0.2221 0.138 Uiso 1 1 calc R . .
H6B H 0.2294 0.6540 0.1673 0.138 Uiso 1 1 calc R . .
H6C H 0.2177 0.5409 0.1806 0.138 Uiso 1 1 calc R . .
C7 C 0.19351(15) 0.7855(5) 0.2007(2) 0.089(2) Uani 1 1 d . . .
H7A H 0.1753 0.8110 0.2035 0.134 Uiso 1 1 calc R . .
H7B H 0.2000 0.8271 0.1761 0.134 Uiso 1 1 calc R . .
H7C H 0.2063 0.7943 0.2315 0.134 Uiso 1 1 calc R . .
C8 C 0.14605(11) 0.4517(4) 0.22318(15) 0.0462(12) Uani 1 1 d . . .
C9 C 0.15741(13) 0.4166(4) 0.26953(18) 0.0652(15) Uani 1 1 d . . .
H9 H 0.1750 0.4413 0.2853 0.078 Uiso 1 1 calc R . .
C10 C 0.14267(12) 0.3443(4) 0.29274(17) 0.0542(13) Uani 1 1 d . . .
H10 H 0.1502 0.3217 0.3245 0.065 Uiso 1 1 calc R . .
C11 C 0.11716(13) 0.3058(4) 0.2695(2) 0.0625(16) Uani 1 1 d . . .
C12 C 0.10696(12) 0.3368(4) 0.2228(2) 0.0557(14) Uani 1 1 d . . .
H12 H 0.0901 0.3079 0.2060 0.067 Uiso 1 1 calc R . .
C13 C 0.12101(10) 0.4093(4) 0.20006(17) 0.0467(11) Uani 1 1 d . . .
H13 H 0.1134 0.4305 0.1681 0.056 Uiso 1 1 calc R . .
C14 C 0.11286(19) 0.2165(6) 0.3426(2) 0.110(3) Uani 1 1 d . . .
H14A H 0.1329 0.2153 0.3491 0.166 Uiso 1 1 calc R . .
H14B H 0.1061 0.1476 0.3520 0.166 Uiso 1 1 calc R . .
H14C H 0.1066 0.2744 0.3610 0.166 Uiso 1 1 calc R . .
C15 C 0.07525(15) 0.2002(5) 0.2711(3) 0.097(3) Uani 1 1 d . . .
H15A H 0.0626 0.2607 0.2703 0.146 Uiso 1 1 calc R . .
H15B H 0.0696 0.1412 0.2896 0.146 Uiso 1 1 calc R . .
H15C H 0.0750 0.1759 0.2384 0.146 Uiso 1 1 calc R . .
C16 C 0.13306(8) 0.0926(3) -0.02928(14) 0.0318(9) Uani 1 1 d . . .
C17 C 0.09425(9) 0.0547(3) 0.00332(15) 0.0392(10) Uani 1 1 d . . .
C18 C 0.06951(9) 0.1018(4) -0.03132(18) 0.0503(12) Uani 1 1 d . . .
H18A H 0.0661 0.1750 -0.0214 0.075 Uiso 1 1 calc R . .
H18B H 0.0534 0.0573 -0.0310 0.075 Uiso 1 1 calc R . .
H18C H 0.0732 0.1032 -0.0637 0.075 Uiso 1 1 calc R . .
C19 C 0.08882(10) 0.0529(4) 0.05326(16) 0.0497(12) Uani 1 1 d . . .
H19A H 0.1056 0.0329 0.0759 0.074 Uiso 1 1 calc R . .
H19B H 0.0744 0.0004 0.0550 0.074 Uiso 1 1 calc R . .
H19C H 0.0829 0.1243 0.0614 0.074 Uiso 1 1 calc R . .
C20 C 0.10465(9) -0.0521(3) -0.01426(15) 0.0371(10) Uani 1 1 d . . .
C21 C 0.12076(11) -0.1206(4) 0.02564(18) 0.0565(13) Uani 1 1 d . . .
H21A H 0.1308 -0.1760 0.0120 0.085 Uiso 1 1 calc R . .
H21B H 0.1082 -0.1547 0.0433 0.085 Uiso 1 1 calc R . .
H21C H 0.1337 -0.0753 0.0474 0.085 Uiso 1 1 calc R . .
C22 C 0.08297(11) -0.1174(4) -0.04685(18) 0.0569(13) Uani 1 1 d . . .
H22A H 0.0752 -0.0751 -0.0753 0.085 Uiso 1 1 calc R . .
H22B H 0.0685 -0.1364 -0.0299 0.085 Uiso 1 1 calc R . .
H22C H 0.0912 -0.1830 -0.0565 0.085 Uiso 1 1 calc R . .
C23 C 0.15357(8) 0.1517(4) -0.04794(14) 0.0337(9) Uani 1 1 d . . .
C24 C 0.17486(9) 0.0998(4) -0.06384(15) 0.0426(11) Uani 1 1 d . . .
H24 H 0.1766 0.0240 -0.0610 0.051 Uiso 1 1 calc R . .
C25 C 0.19344(9) 0.1576(4) -0.08362(16) 0.0444(11) Uani 1 1 d . . .
H25 H 0.2078 0.1204 -0.0940 0.053 Uiso 1 1 calc R . .
C26 C 0.19174(9) 0.2689(4) -0.08873(15) 0.0423(11) Uani 1 1 d . . .
C27 C 0.17091(9) 0.3210(4) -0.07061(15) 0.0389(11) Uani 1 1 d . . .
H27 H 0.1697 0.3971 -0.0718 0.047 Uiso 1 1 calc R . .
C28 C 0.15232(8) 0.2640(3) -0.05130(14) 0.0355(9) Uani 1 1 d . . .
H28 H 0.1383 0.3013 -0.0400 0.043 Uiso 1 1 calc R . .
C29 C 0.22543(10) 0.2710(5) -0.13974(18) 0.0652(16) Uani 1 1 d . . .
H29A H 0.2369 0.2169 -0.1204 0.098 Uiso 1 1 calc R . .
H29B H 0.2371 0.3228 -0.1520 0.098 Uiso 1 1 calc R . .
H29C H 0.2132 0.2359 -0.1666 0.098 Uiso 1 1 calc R . .
C30 C 0.20515(11) 0.4405(5) -0.11861(18) 0.0649(16) Uani 1 1 d . . .
H30A H 0.1870 0.4529 -0.1385 0.097 Uiso 1 1 calc R . .
H30B H 0.2191 0.4685 -0.1349 0.097 Uiso 1 1 calc R . .
H30C H 0.2065 0.4772 -0.0879 0.097 Uiso 1 1 calc R . .
C31 C 0.20287(10) 0.0330(4) 0.07084(18) 0.0482(12) Uani 1 1 d . . .
C32 C 0.19321(8) 0.1497(4) 0.06526(15) 0.0365(10) Uani 1 1 d . . .
C33 C 0.21031(8) 0.2241(4) 0.05079(15) 0.0389(10) Uani 1 1 d . . .
H33 H 0.2272 0.2016 0.0438 0.047 Uiso 1 1 calc R . .
C34 C 0.20296(8) 0.3323(4) 0.04642(14) 0.0335(10) Uani 1 1 d . . .
C35 C 0.22333(9) 0.4118(4) 0.03256(16) 0.0429(11) Uani 1 1 d . . .
C36 C 0.10309(9) 0.5396(3) -0.04481(15) 0.0369(10) Uani 1 1 d . . .
C37 C 0.10340(8) 0.4716(3) -0.00030(13) 0.0297(9) Uani 1 1 d . . .
C38 C 0.07878(8) 0.4524(3) 0.01364(14) 0.0323(9) Uani 1 1 d . . .
H38 H 0.0623 0.4800 -0.0052 0.039 Uiso 1 1 calc R . .
C39 C 0.07767(8) 0.3937(3) 0.05475(14) 0.0316(9) Uani 1 1 d . . .
C40 C 0.04968(9) 0.3757(4) 0.06783(16) 0.0403(10) Uani 1 1 d . . .
C41 C 0.12684(14) 0.0565(5) 0.1896(2) 0.0685(17) Uani 1 1 d . . .
C42 C 0.14320(11) 0.1509(4) 0.17334(18) 0.0484(12) Uani 1 1 d . . .
C43 C 0.16847(11) 0.1744(4) 0.20118(18) 0.0536(14) Uani 1 1 d . . .
H43 H 0.1749 0.1346 0.2296 0.064 Uiso 1 1 calc R . .
C44 C 0.18484(10) 0.2554(4) 0.18844(16) 0.0505(13) Uani 1 1 d . A .
C45 C 0.21247(13) 0.2750(6) 0.2212(2) 0.0739(18) Uani 1 1 d . . .
C46 C 0.07960(8) 0.7857(3) 0.22387(15) 0.0341(9) Uani 1 1 d . . .
C47 C 0.08965(9) 0.8209(3) 0.30740(16) 0.0393(11) Uani 1 1 d . . .
C48 C 0.07565(10) 0.7685(5) 0.34432(16) 0.0522(13) Uani 1 1 d . . .
H48A H 0.0612 0.8158 0.3509 0.078 Uiso 1 1 calc R . .
H48B H 0.0891 0.7561 0.3740 0.078 Uiso 1 1 calc R . .
H48C H 0.0676 0.6998 0.3319 0.078 Uiso 1 1 calc R . .
C49 C 0.09636(10) 0.9378(4) 0.32082(18) 0.0557(13) Uani 1 1 d . . .
H49A H 0.1035 0.9729 0.2952 0.083 Uiso 1 1 calc R . .
H49B H 0.1102 0.9407 0.3506 0.083 Uiso 1 1 calc R . .
H49C H 0.0797 0.9748 0.3253 0.083 Uiso 1 1 calc R . .
C50 C 0.11357(9) 0.7540(4) 0.29530(14) 0.0381(10) Uani 1 1 d . . .
C51 C 0.14140(9) 0.8078(4) 0.30834(17) 0.0476(12) Uani 1 1 d . . .
H51A H 0.1552 0.7617 0.2987 0.071 Uiso 1 1 calc R . .
H51B H 0.1461 0.8196 0.3430 0.071 Uiso 1 1 calc R . .
H51C H 0.1408 0.8769 0.2918 0.071 Uiso 1 1 calc R . .
C52 C 0.11560(11) 0.6387(4) 0.31375(17) 0.0548(13) Uani 1 1 d . . .
H52A H 0.0980 0.6022 0.3027 0.082 Uiso 1 1 calc R . .
H52B H 0.1201 0.6390 0.3488 0.082 Uiso 1 1 calc R . .
H52C H 0.1300 0.6007 0.3016 0.082 Uiso 1 1 calc R . .
C53 C 0.06702(8) 0.7866(3) 0.17354(14) 0.0315(9) Uani 1 1 d . . .
C54 C 0.07266(8) 0.7053(3) 0.14281(15) 0.0353(9) Uani 1 1 d . . .
H54 H 0.0846 0.6484 0.1556 0.042 Uiso 1 1 calc R . .
C55 C 0.06122(8) 0.7064(3) 0.09464(15) 0.0335(9) Uani 1 1 d . . .
H55 H 0.0650 0.6495 0.0748 0.040 Uiso 1 1 calc R . .
C56 C 0.04393(8) 0.7915(3) 0.07455(14) 0.0315(9) Uani 1 1 d . . .
C57 C 0.03823(8) 0.8720(3) 0.10561(14) 0.0321(9) Uani 1 1 d . . .
H57 H 0.0263 0.9293 0.0932 0.039 Uiso 1 1 calc R . .
C58 C 0.04968(8) 0.8692(3) 0.15377(14) 0.0316(9) Uani 1 1 d . . .
H58 H 0.0456 0.9250 0.1739 0.038 Uiso 1 1 calc R . .
C59 C 0.01353(9) 0.8762(4) 0.00667(15) 0.0436(11) Uani 1 1 d . . .
H59A H -0.0032 0.8653 0.0188 0.065 Uiso 1 1 calc R . .
H59B H 0.0093 0.8710 -0.0283 0.065 Uiso 1 1 calc R . .
H59C H 0.0210 0.9474 0.0162 0.065 Uiso 1 1 calc R . .
C60 C 0.03404(10) 0.6997(4) -0.00284(16) 0.0420(11) Uani 1 1 d . . .
H60A H 0.0531 0.6774 -0.0006 0.063 Uiso 1 1 calc R . .
H60B H 0.0257 0.7154 -0.0363 0.063 Uiso 1 1 calc R . .
H60C H 0.0239 0.6418 0.0089 0.063 Uiso 1 1 calc R . .
C61 C 0.04199(12) 0.4849(4) 0.23756(19) 0.0741(19) Uani 1 1 d D . .
C62 C 0.02550(8) 0.5813(3) 0.21881(16) 0.0375(10) Uani 1 1 d . . .
C64 C 0.02001(9) 0.6503(4) 0.40059(17) 0.0440(11) Uani 1 1 d . . .
C65 C 0.00476(8) 0.6628(4) 0.34822(15) 0.0345(10) Uani 1 1 d . . .
C66 C -0.01069(9) 0.5767(4) 0.32811(16) 0.0410(10) Uani 1 1 d . . .
H66 H -0.0113 0.5134 0.3464 0.049 Uiso 1 1 calc R . .
C67 C 0.00579(10) 1.1322(3) 0.33828(16) 0.0494(12) Uani 1 1 d D . .
C68 C 0.00304(8) 1.0677(3) 0.29274(14) 0.0328(9) Uani 1 1 d . C .
C69 C 0.0000 1.1225(5) 0.2500 0.0429(15) Uani 1 2 d S . .
H69 H 0.0000 1.1988 0.2500 0.051 Uiso 1 2 calc SR C .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.324(3) . ?
Tb1 O6 2.330(3) . ?
Tb1 O3 2.333(3) . ?
Tb1 O9 2.340(3) . ?
Tb1 O8 2.377(3) . ?
Tb1 O10 2.381(3) . ?
Tb1 O7 2.390(3) . ?
Tb1 O5 2.396(3) . ?
Tb2 O14 2.351(3) 2 ?
Tb2 O14 2.351(3) . ?
Tb2 O11 2.355(3) 2 ?
Tb2 O11 2.356(3) . ?
Tb2 O13 2.377(3) 2 ?
Tb2 O13 2.377(3) . ?
Tb2 O15 2.384(3) . ?
Tb2 O15 2.385(3) 2 ?
F1 C31 1.309(6) . ?
F2 C31 1.294(6) . ?
F3 C31 1.319(5) . ?
F4 C35 1.341(5) . ?
F5 C35 1.328(5) . ?
F6 C35 1.327(5) . ?
F7 C36 1.309(5) . ?
F8 C36 1.325(5) . ?
F9 C36 1.329(5) . ?
F10 C40 1.324(5) . ?
F11 C40 1.311(5) . ?
F12 C40 1.314(5) . ?
F13 C41 1.327(7) . ?
F14 C41 1.305(7) . ?
F15 C41 1.330(6) . ?
F16 C45 1.351(10) . ?
F17 C45 1.302(17) . ?
F18 C45 1.304(10) . ?
F16' C45 1.222(18) . ?
F17' C45 1.37(2) . ?
F18' C45 1.402(16) . ?
F19 C61 1.528(8) . ?
F20 C61 1.321(10) . ?
F21 C61 1.276(9) . ?
F19' C61 1.457(7) . ?
F20' C61 1.301(8) . ?
F21' C61 1.264(7) . ?
F22 C64 1.312(5) . ?
F23 C64 1.320(6) . ?
F24 C64 1.308(5) . ?
F25 C67 1.330(6) . ?
F26 C67 1.303(7) . ?
F27 C67 1.330(6) . ?
F25' C67 1.326(8) . ?
F26' C67 1.349(10) . ?
F27' C67 1.323(9) . ?
O1 N1 1.309(4) . ?
O2 N2 1.294(5) . ?
O3 N4 1.314(4) . ?
O4 N5 1.273(4) . ?
O5 C32 1.246(5) . ?
O6 C34 1.251(5) . ?
O7 C37 1.241(5) . ?
O8 C39 1.246(5) . ?
O9 C42 1.237(5) . ?
O10 C44 1.264(5) . ?
O11 N7 1.314(4) . ?
O12 N8 1.272(4) . ?
O13 C62 1.255(5) . ?
O14 C65 1.258(5) . ?
O15 C68 1.254(5) . ?
N1 C1 1.328(5) . ?
N1 C2 1.482(5) . ?
N2 C1 1.371(6) . ?
N2 C5 1.483(7) . ?
N3 C11 1.410(7) . ?
N3 C14 1.411(8) . ?
N3 C15 1.451(9) . ?
N4 C16 1.327(5) . ?
N4 C17 1.491(5) . ?
N5 C16 1.373(5) . ?
N5 C20 1.492(5) . ?
N6 C26 1.375(6) . ?
N6 C29 1.448(6) . ?
N6 C30 1.449(7) . ?
N7 C46 1.320(5) . ?
N7 C47 1.504(5) . ?
N8 C46 1.372(5) . ?
N8 C50 1.490(5) . ?
N9 C56 1.378(5) . ?
N9 C59 1.438(5) . ?
N9 C60 1.456(5) . ?
C1 C8 1.471(7) . ?
C2 C4 1.507(6) . ?
C2 C3 1.524(6) . ?
C2 C5 1.562(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.521(7) . ?
C5 C6 1.524(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.392(7) . ?
C8 C9 1.399(6) . ?
C9 C10 1.411(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(8) . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.448(6) . ?
C17 C19 1.506(6) . ?
C17 C18 1.532(6) . ?
C17 C20 1.549(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.512(6) . ?
C20 C21 1.516(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.397(6) . ?
C23 C28 1.403(6) . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(6) . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.530(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.529(6) . ?
C36 C37 1.525(5) . ?
C37 C38 1.388(5) . ?
C38 C39 1.395(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.535(5) . ?
C41 C42 1.557(7) . ?
C42 C43 1.377(7) . ?
C43 C44 1.393(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.519(8) . ?
C46 C53 1.446(6) . ?
C47 C49 1.525(6) . ?
C47 C48 1.526(6) . ?
C47 C50 1.553(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.519(6) . ?
C50 C52 1.527(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.388(6) . ?
C53 C54 1.407(6) . ?
C54 C55 1.377(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.413(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.407(6) . ?
C57 C58 1.377(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.492(7) . ?
C62 C66 1.392(6) 2 ?
C64 C65 1.541(6) . ?
C65 C66 1.376(6) . ?
C66 C62 1.392(6) 2 ?
C66 H66 0.9500 . ?
C67 C68 1.510(6) . ?
C68 C69 1.380(5) . ?
C69 C68 1.380(5) 2 ?
C69 H69 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O6 89.28(10) . . ?
O1 Tb1 O3 138.73(9) . . ?
O6 Tb1 O3 102.42(9) . . ?
O1 Tb1 O9 107.10(10) . . ?
O6 Tb1 O9 140.33(10) . . ?
O3 Tb1 O9 88.84(11) . . ?
O1 Tb1 O8 74.85(9) . . ?
O6 Tb1 O8 145.81(9) . . ?
O3 Tb1 O8 73.59(9) . . ?
O9 Tb1 O8 73.84(10) . . ?
O1 Tb1 O10 74.61(9) . . ?
O6 Tb1 O10 76.81(10) . . ?
O3 Tb1 O10 146.44(10) . . ?
O9 Tb1 O10 73.41(11) . . ?
O8 Tb1 O10 125.35(10) . . ?
O1 Tb1 O7 74.56(9) . . ?
O6 Tb1 O7 73.91(9) . . ?
O3 Tb1 O7 71.16(10) . . ?
O9 Tb1 O7 144.71(10) . . ?
O8 Tb1 O7 72.74(9) . . ?
O10 Tb1 O7 137.25(10) . . ?
O1 Tb1 O5 146.57(10) . . ?
O6 Tb1 O5 72.46(10) . . ?
O3 Tb1 O5 73.82(10) . . ?
O9 Tb1 O5 74.58(10) . . ?
O8 Tb1 O5 134.47(10) . . ?
O10 Tb1 O5 74.07(10) . . ?
O7 Tb1 O5 123.81(10) . . ?
O14 Tb2 O14 141.38(14) 2 . ?
O14 Tb2 O11 91.68(10) 2 2 ?
O14 Tb2 O11 99.56(9) . 2 ?
O14 Tb2 O11 99.57(9) 2 . ?
O14 Tb2 O11 91.68(10) . . ?
O11 Tb2 O11 145.63(14) 2 . ?
O14 Tb2 O13 76.17(10) 2 2 ?
O14 Tb2 O13 72.58(10) . 2 ?
O11 Tb2 O13 71.97(10) 2 2 ?
O11 Tb2 O13 142.24(10) . 2 ?
O14 Tb2 O13 72.58(10) 2 . ?
O14 Tb2 O13 76.18(10) . . ?
O11 Tb2 O13 142.24(10) 2 . ?
O11 Tb2 O13 71.97(10) . . ?
O13 Tb2 O13 71.00(14) 2 . ?
O14 Tb2 O15 145.03(9) 2 . ?
O14 Tb2 O15 73.53(9) . . ?
O11 Tb2 O15 76.21(10) 2 . ?
O11 Tb2 O15 76.08(9) . . ?
O13 Tb2 O15 128.02(10) 2 . ?
O13 Tb2 O15 134.71(10) . . ?
O14 Tb2 O15 73.53(9) 2 2 ?
O14 Tb2 O15 145.03(10) . 2 ?
O11 Tb2 O15 76.08(9) 2 2 ?
O11 Tb2 O15 76.21(10) . 2 ?
O13 Tb2 O15 134.72(10) 2 2 ?
O13 Tb2 O15 128.01(10) . 2 ?
O15 Tb2 O15 71.74(13) . 2 ?
N1 O1 Tb1 137.8(2) . . ?
N4 O3 Tb1 139.6(2) . . ?
C32 O5 Tb1 133.6(3) . . ?
C34 O6 Tb1 135.7(3) . . ?
C37 O7 Tb1 133.7(3) . . ?
C39 O8 Tb1 133.3(3) . . ?
C42 O9 Tb1 134.6(3) . . ?
C44 O10 Tb1 132.6(3) . . ?
N7 O11 Tb2 137.2(2) . . ?
C62 O13 Tb2 132.2(3) . . ?
C65 O14 Tb2 133.3(3) . . ?
C68 O15 Tb2 135.0(3) . . ?
O1 N1 C1 123.8(4) . . ?
O1 N1 C2 120.0(3) . . ?
C1 N1 C2 115.4(4) . . ?
O2 N2 C1 125.1(4) . . ?
O2 N2 C5 121.0(4) . . ?
C1 N2 C5 113.7(4) . . ?
C11 N3 C14 117.8(6) . . ?
C11 N3 C15 120.2(5) . . ?
C14 N3 C15 120.3(6) . . ?
O3 N4 C16 125.5(3) . . ?
O3 N4 C17 119.5(3) . . ?
C16 N4 C17 113.8(3) . . ?
O4 N5 C16 125.5(3) . . ?
O4 N5 C20 121.6(3) . . ?
C16 N5 C20 112.7(3) . . ?
C26 N6 C29 119.6(5) . . ?
C26 N6 C30 120.0(4) . . ?
C29 N6 C30 116.9(4) . . ?
O11 N7 C46 125.6(3) . . ?
O11 N7 C47 119.7(3) . . ?
C46 N7 C47 114.4(4) . . ?
O12 N8 C46 124.8(3) . . ?
O12 N8 C50 121.0(3) . . ?
C46 N8 C50 114.1(3) . . ?
C56 N9 C59 120.4(4) . . ?
C56 N9 C60 119.4(4) . . ?
C59 N9 C60 116.8(4) . . ?
N1 C1 N2 105.4(4) . . ?
N1 C1 C8 128.3(4) . . ?
N2 C1 C8 126.2(4) . . ?
N1 C2 C4 107.1(3) . . ?
N1 C2 C3 109.9(4) . . ?
C4 C2 C3 109.1(4) . . ?
N1 C2 C5 99.8(4) . . ?
C4 C2 C5 114.6(4) . . ?
C3 C2 C5 115.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109.4(5) . . ?
N2 C5 C6 106.5(5) . . ?
C7 C5 C6 112.8(5) . . ?
N2 C5 C2 100.2(4) . . ?
C7 C5 C2 113.9(4) . . ?
C6 C5 C2 113.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.7(5) . . ?
C13 C8 C1 120.8(4) . . ?
C9 C8 C1 120.5(5) . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 N3 121.4(6) . . ?
C10 C11 N3 119.7(6) . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 121.1(5) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 106.7(3) . . ?
N4 C16 C23 128.1(4) . . ?
N5 C16 C23 125.1(4) . . ?
N4 C17 C19 111.0(4) . . ?
N4 C17 C18 105.5(3) . . ?
C19 C17 C18 109.8(4) . . ?
N4 C17 C20 100.6(3) . . ?
C19 C17 C20 115.6(4) . . ?
C18 C17 C20 113.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C22 109.8(4) . . ?
N5 C20 C21 106.3(4) . . ?
C22 C20 C21 111.2(4) . . ?
N5 C20 C17 100.3(3) . . ?
C22 C20 C17 114.6(4) . . ?
C21 C20 C17 113.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.8(4) . . ?
C24 C23 C16 121.8(4) . . ?
C28 C23 C16 120.4(4) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
N6 C26 C25 122.3(4) . . ?
N6 C26 C27 120.8(5) . . ?
C25 C26 C27 116.9(4) . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 121.3(4) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C31 F1 107.7(5) . . ?
F2 C31 F3 105.5(4) . . ?
F1 C31 F3 105.9(4) . . ?
F2 C31 C32 111.0(4) . . ?
F1 C31 C32 112.3(4) . . ?
F3 C31 C32 114.0(4) . . ?
O5 C32 C33 128.8(4) . . ?
O5 C32 C31 113.3(4) . . ?
C33 C32 C31 117.9(4) . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
O6 C34 C33 128.3(4) . . ?
O6 C34 C35 113.5(4) . . ?
C33 C34 C35 118.2(4) . . ?
F6 C35 F5 107.5(4) . . ?
F6 C35 F4 106.8(4) . . ?
F5 C35 F4 106.7(4) . . ?
F6 C35 C34 112.4(3) . . ?
F5 C35 C34 113.2(4) . . ?
F4 C35 C34 109.8(3) . . ?
F7 C36 F8 107.7(4) . . ?
F7 C36 F9 106.5(4) . . ?
F8 C36 F9 105.5(3) . . ?
F7 C36 C37 111.7(3) . . ?
F8 C36 C37 110.3(3) . . ?
F9 C36 C37 114.7(4) . . ?
O7 C37 C38 128.3(4) . . ?
O7 C37 C36 113.3(3) . . ?
C38 C37 C36 118.4(4) . . ?
C37 C38 C39 121.5(4) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
O8 C39 C38 128.8(4) . . ?
O8 C39 C40 112.8(4) . . ?
C38 C39 C40 118.5(4) . . ?
F11 C40 F12 107.9(4) . . ?
F11 C40 F10 106.9(4) . . ?
F12 C40 F10 105.4(4) . . ?
F11 C40 C39 111.2(3) . . ?
F12 C40 C39 111.1(4) . . ?
F10 C40 C39 113.9(4) . . ?
F14 C41 F13 106.9(6) . . ?
F14 C41 F15 107.3(5) . . ?
F13 C41 F15 108.3(5) . . ?
F14 C41 C42 112.4(4) . . ?
F13 C41 C42 109.8(4) . . ?
F15 C41 C42 112.0(5) . . ?
O9 C42 C43 129.1(5) . . ?
O9 C42 C41 113.3(5) . . ?
C43 C42 C41 117.5(5) . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
O10 C44 C43 128.3(5) . . ?
O10 C44 C45 114.1(5) . . ?
C43 C44 C45 117.6(5) . . ?
F16' C45 F17 123.3(12) . . ?
F16' C45 F18 74.2(12) . . ?
F17 C45 F18 108.2(10) . . ?
F16' C45 F16 31.4(12) . . ?
F17 C45 F16 107.0(9) . . ?
F18 C45 F16 105.0(7) . . ?
F16' C45 F17' 111.6(13) . . ?
F17 C45 F17' 25.4(11) . . ?
F18 C45 F17' 129.9(11) . . ?
F16 C45 F17' 86.9(10) . . ?
F16' C45 F18' 110.2(12) . . ?
F17 C45 F18' 66.0(9) . . ?
F18 C45 F18' 45.2(6) . . ?
F16 C45 F18' 132.0(8) . . ?
F17' C45 F18' 90.9(11) . . ?
F16' C45 C44 118.5(11) . . ?
F17 C45 C44 113.6(8) . . ?
F18 C45 C44 109.5(6) . . ?
F16 C45 C44 113.1(7) . . ?
F17' C45 C44 109.7(8) . . ?
F18' C45 C44 112.6(7) . . ?
N7 C46 N8 107.2(4) . . ?
N7 C46 C53 128.4(4) . . ?
N8 C46 C53 124.4(3) . . ?
N7 C47 C49 106.0(4) . . ?
N7 C47 C48 108.6(4) . . ?
C49 C47 C48 110.1(4) . . ?
N7 C47 C50 102.0(3) . . ?
C49 C47 C50 115.4(4) . . ?
C48 C47 C50 113.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C51 108.1(3) . . ?
N8 C50 C52 107.2(3) . . ?
C51 C50 C52 109.8(4) . . ?
N8 C50 C47 101.0(3) . . ?
C51 C50 C47 114.5(4) . . ?
C52 C50 C47 115.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 117.9(4) . . ?
C58 C53 C46 121.2(4) . . ?
C54 C53 C46 120.8(4) . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
N9 C56 C57 121.4(4) . . ?
N9 C56 C55 120.9(4) . . ?
C57 C56 C55 117.7(4) . . ?
C58 C57 C56 121.0(4) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C53 121.5(4) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 H60A 109.5 . . ?
N9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F21' C61 F21 39.2(7) . . ?
F21' C61 F20' 116.1(10) . . ?
F21 C61 F20' 119.8(11) . . ?
F21' C61 F20 122.3(14) . . ?
F21 C61 F20 113.2(14) . . ?
F20' C61 F20 16.9(14) . . ?
F21' C61 F19' 99.9(6) . . ?
F21 C61 F19' 60.8(8) . . ?
F20' C61 F19' 102.9(7) . . ?
F20 C61 F19' 86.1(10) . . ?
F21' C61 C62 115.5(5) . . ?
F21 C61 C62 124.5(7) . . ?
F20' C61 C62 115.6(9) . . ?
F20 C61 C62 118.5(13) . . ?
F19' C61 C62 103.5(5) . . ?
F21' C61 F19 56.2(6) . . ?
F21 C61 F19 92.8(9) . . ?
F20' C61 F19 76.4(8) . . ?
F20 C61 F19 92.0(11) . . ?
F19' C61 F19 149.7(6) . . ?
C62 C61 F19 103.9(5) . . ?
O13 C62 C66 128.3(4) . 2 ?
O13 C62 C61 114.5(4) . . ?
C66 C62 C61 117.2(4) 2 . ?
F24 C64 F22 107.9(4) . . ?
F24 C64 F23 106.6(4) . . ?
F22 C64 F23 105.9(4) . . ?
F24 C64 C65 113.5(4) . . ?
F22 C64 C65 110.9(4) . . ?
F23 C64 C65 111.6(4) . . ?
O14 C65 C66 128.9(4) . . ?
O14 C65 C64 114.4(4) . . ?
C66 C65 C64 116.7(4) . . ?
C65 C66 C62 120.7(4) . 2 ?
C65 C66 H66 119.6 . . ?
C62 C66 H66 119.6 2 . ?
F26 C67 F27' 125.2(9) . . ?
F26 C67 F25' 69.5(7) . . ?
F27' C67 F25' 108.5(10) . . ?
F26 C67 F27 103.8(5) . . ?
F27' C67 F27 31.3(7) . . ?
F25' C67 F27 126.5(7) . . ?
F26 C67 F25 109.1(6) . . ?
F27' C67 F25 75.4(9) . . ?
F25' C67 F25 41.8(6) . . ?
F27 C67 F25 104.3(5) . . ?
F26 C67 F26' 32.5(8) . . ?
F27' C67 F26' 106.2(11) . . ?
F25' C67 F26' 100.4(10) . . ?
F27 C67 F26' 77.4(9) . . ?
F25 C67 F26' 134.7(10) . . ?
F26 C67 C68 113.4(5) . . ?
F27' C67 C68 115.2(9) . . ?
F25' C67 C68 116.0(6) . . ?
F27 C67 C68 114.9(4) . . ?
F25 C67 C68 110.6(4) . . ?
F26' C67 C68 109.0(9) . . ?
O15 C68 C69 128.8(4) . . ?
O15 C68 C67 113.0(4) . . ?
C69 C68 C67 118.2(4) . . ?
C68 C69 C68 120.7(6) 2 . ?
C68 C69 H69 119.7 2 . ?
C68 C69 H69 119.7 . . ?

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
O6 Tb1 O1 N1 -62.6(3) . . . . ?
O3 Tb1 O1 N1 -170.7(3) . . . . ?
O9 Tb1 O1 N1 80.7(3) . . . . ?
O8 Tb1 O1 N1 148.1(4) . . . . ?
O10 Tb1 O1 N1 13.9(3) . . . . ?
O7 Tb1 O1 N1 -136.1(4) . . . . ?
O5 Tb1 O1 N1 -7.1(4) . . . . ?
O1 Tb1 O3 N4 -173.7(3) . . . . ?
O6 Tb1 O3 N4 82.9(3) . . . . ?
O9 Tb1 O3 N4 -58.7(3) . . . . ?
O8 Tb1 O3 N4 -132.2(4) . . . . ?
O10 Tb1 O3 N4 -1.8(4) . . . . ?
O7 Tb1 O3 N4 150.9(4) . . . . ?
O5 Tb1 O3 N4 15.6(3) . . . . ?
O1 Tb1 O5 C32 -51.8(5) . . . . ?
O6 Tb1 O5 C32 8.0(4) . . . . ?
O3 Tb1 O5 C32 117.0(4) . . . . ?
O9 Tb1 O5 C32 -149.6(4) . . . . ?
O8 Tb1 O5 C32 162.9(3) . . . . ?
O10 Tb1 O5 C32 -72.9(4) . . . . ?
O7 Tb1 O5 C32 63.8(4) . . . . ?
O1 Tb1 O6 C34 144.3(4) . . . . ?
O3 Tb1 O6 C34 -75.6(4) . . . . ?
O9 Tb1 O6 C34 27.9(4) . . . . ?
O8 Tb1 O6 C34 -154.6(3) . . . . ?
O10 Tb1 O6 C34 70.0(4) . . . . ?
O7 Tb1 O6 C34 -141.5(4) . . . . ?
O5 Tb1 O6 C34 -7.2(4) . . . . ?
O1 Tb1 O7 C37 -91.1(3) . . . . ?
O6 Tb1 O7 C37 175.1(3) . . . . ?
O3 Tb1 O7 C37 65.5(3) . . . . ?
O9 Tb1 O7 C37 6.8(4) . . . . ?
O8 Tb1 O7 C37 -12.6(3) . . . . ?
O10 Tb1 O7 C37 -136.4(3) . . . . ?
O5 Tb1 O7 C37 119.9(3) . . . . ?
O1 Tb1 O8 C39 91.3(4) . . . . ?
O6 Tb1 O8 C39 26.3(4) . . . . ?
O3 Tb1 O8 C39 -61.8(3) . . . . ?
O9 Tb1 O8 C39 -155.4(4) . . . . ?
O10 Tb1 O8 C39 149.4(3) . . . . ?
O7 Tb1 O8 C39 13.1(3) . . . . ?
O5 Tb1 O8 C39 -107.6(4) . . . . ?
O1 Tb1 O9 C42 -75.8(4) . . . . ?
O6 Tb1 O9 C42 34.7(5) . . . . ?
O3 Tb1 O9 C42 142.9(4) . . . . ?
O8 Tb1 O9 C42 -143.9(4) . . . . ?
O10 Tb1 O9 C42 -8.2(4) . . . . ?
O7 Tb1 O9 C42 -163.1(4) . . . . ?
O5 Tb1 O9 C42 69.4(4) . . . . ?
O1 Tb1 O10 C44 121.8(4) . . . . ?
O6 Tb1 O10 C44 -145.3(4) . . . . ?
O3 Tb1 O10 C44 -52.6(4) . . . . ?
O9 Tb1 O10 C44 8.2(4) . . . . ?
O8 Tb1 O10 C44 63.6(4) . . . . ?
O7 Tb1 O10 C44 167.0(3) . . . . ?
O5 Tb1 O10 C44 -70.0(4) . . . . ?
O14 Tb2 O11 N7 -71.7(4) 2 . . . ?
O14 Tb2 O11 N7 71.2(3) . . . . ?
O11 Tb2 O11 N7 -179.1(4) 2 . . . ?
O13 Tb2 O11 N7 8.1(4) 2 . . . ?
O13 Tb2 O11 N7 -3.6(3) . . . . ?
O15 Tb2 O11 N7 143.8(4) . . . . ?
O15 Tb2 O11 N7 -141.9(4) 2 . . . ?
O14 Tb2 O13 C62 -20.9(3) 2 . . . ?
O14 Tb2 O13 C62 136.1(4) . . . . ?
O11 Tb2 O13 C62 48.3(4) 2 . . . ?
O11 Tb2 O13 C62 -127.5(4) . . . . ?
O13 Tb2 O13 C62 60.1(3) 2 . . . ?
O15 Tb2 O13 C62 -174.8(3) . . . . ?
O15 Tb2 O13 C62 -72.4(4) 2 . . . ?
O14 Tb2 O14 C65 -19.7(3) 2 . . . ?
O11 Tb2 O14 C65 85.3(3) 2 . . . ?
O11 Tb2 O14 C65 -127.3(3) . . . . ?
O13 Tb2 O14 C65 17.8(3) 2 . . . ?
O13 Tb2 O14 C65 -56.3(3) . . . . ?
O15 Tb2 O14 C65 157.7(4) . . . . ?
O15 Tb2 O14 C65 164.7(3) 2 . . . ?
O14 Tb2 O15 C68 -7.2(4) 2 . . . ?
O14 Tb2 O15 C68 175.6(4) . . . . ?
O11 Tb2 O15 C68 -79.8(4) 2 . . . ?
O11 Tb2 O15 C68 79.6(4) . . . . ?
O13 Tb2 O15 C68 -133.2(3) 2 . . . ?
O13 Tb2 O15 C68 125.7(3) . . . . ?
O15 Tb2 O15 C68 -0.2(3) 2 . . . ?
Tb1 O1 N1 C1 -79.7(5) . . . . ?
Tb1 O1 N1 C2 111.1(4) . . . . ?
Tb1 O3 N4 C16 -82.9(5) . . . . ?
Tb1 O3 N4 C17 110.1(4) . . . . ?
Tb2 O11 N7 C46 80.6(5) . . . . ?
Tb2 O11 N7 C47 -105.2(4) . . . . ?
O1 N1 C1 N2 -178.6(3) . . . . ?
C2 N1 C1 N2 -8.9(5) . . . . ?
O1 N1 C1 C8 -2.4(7) . . . . ?
C2 N1 C1 C8 167.3(4) . . . . ?
O2 N2 C1 N1 177.6(4) . . . . ?
C5 N2 C1 N1 -8.0(5) . . . . ?
O2 N2 C1 C8 1.3(7) . . . . ?
C5 N2 C1 C8 175.7(4) . . . . ?
O1 N1 C2 C4 70.7(4) . . . . ?
C1 N1 C2 C4 -99.3(4) . . . . ?
O1 N1 C2 C3 -47.7(5) . . . . ?
C1 N1 C2 C3 142.2(4) . . . . ?
O1 N1 C2 C5 -169.6(4) . . . . ?
C1 N1 C2 C5 20.4(5) . . . . ?
O2 N2 C5 C7 -45.6(6) . . . . ?
C1 N2 C5 C7 139.7(4) . . . . ?
O2 N2 C5 C6 76.5(6) . . . . ?
C1 N2 C5 C6 -98.2(5) . . . . ?
O2 N2 C5 C2 -165.6(4) . . . . ?
C1 N2 C5 C2 19.6(5) . . . . ?
N1 C2 C5 N2 -21.5(4) . . . . ?
C4 C2 C5 N2 92.5(4) . . . . ?
C3 C2 C5 N2 -139.3(4) . . . . ?
N1 C2 C5 C7 -138.2(5) . . . . ?
C4 C2 C5 C7 -24.2(7) . . . . ?
C3 C2 C5 C7 104.0(6) . . . . ?
N1 C2 C5 C6 91.4(5) . . . . ?
C4 C2 C5 C6 -154.6(5) . . . . ?
C3 C2 C5 C6 -26.4(7) . . . . ?
N1 C1 C8 C13 -22.8(7) . . . . ?
N2 C1 C8 C13 152.7(4) . . . . ?
N1 C1 C8 C9 155.2(5) . . . . ?
N2 C1 C8 C9 -29.3(7) . . . . ?
C13 C8 C9 C10 -3.6(7) . . . . ?
C1 C8 C9 C10 178.4(4) . . . . ?
C8 C9 C10 C11 1.4(8) . . . . ?
C9 C10 C11 C12 2.1(8) . . . . ?
C9 C10 C11 N3 -179.9(5) . . . . ?
C14 N3 C11 C12 -172.4(6) . . . . ?
C15 N3 C11 C12 -7.2(8) . . . . ?
C14 N3 C11 C10 9.6(8) . . . . ?
C15 N3 C11 C10 174.9(5) . . . . ?
C10 C11 C12 C13 -3.5(8) . . . . ?
N3 C11 C12 C13 178.6(5) . . . . ?
C11 C12 C13 C8 1.2(7) . . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
C1 C8 C13 C12 -179.7(4) . . . . ?
O3 N4 C16 N5 -177.7(3) . . . . ?
C17 N4 C16 N5 -10.1(5) . . . . ?
O3 N4 C16 C23 -1.2(6) . . . . ?
C17 N4 C16 C23 166.4(4) . . . . ?
O4 N5 C16 N4 177.9(4) . . . . ?
C20 N5 C16 N4 -7.0(4) . . . . ?
O4 N5 C16 C23 1.3(6) . . . . ?
C20 N5 C16 C23 176.4(4) . . . . ?
O3 N4 C17 C19 -47.1(5) . . . . ?
C16 N4 C17 C19 144.5(4) . . . . ?
O3 N4 C17 C18 71.8(4) . . . . ?
C16 N4 C17 C18 -96.6(4) . . . . ?
O3 N4 C17 C20 -169.9(3) . . . . ?
C16 N4 C17 C20 21.7(4) . . . . ?
O4 N5 C20 C22 -44.1(5) . . . . ?
C16 N5 C20 C22 140.6(4) . . . . ?
O4 N5 C20 C21 76.3(5) . . . . ?
C16 N5 C20 C21 -99.0(4) . . . . ?
O4 N5 C20 C17 -165.1(4) . . . . ?
C16 N5 C20 C17 19.6(4) . . . . ?
N4 C17 C20 N5 -22.4(4) . . . . ?
C19 C17 C20 N5 -141.9(4) . . . . ?
C18 C17 C20 N5 89.8(4) . . . . ?
N4 C17 C20 C22 -139.9(4) . . . . ?
C19 C17 C20 C22 100.6(5) . . . . ?
C18 C17 C20 C22 -27.7(5) . . . . ?
N4 C17 C20 C21 90.6(4) . . . . ?
C19 C17 C20 C21 -28.9(5) . . . . ?
C18 C17 C20 C21 -157.2(4) . . . . ?
N4 C16 C23 C24 156.2(4) . . . . ?
N5 C16 C23 C24 -27.9(6) . . . . ?
N4 C16 C23 C28 -24.9(6) . . . . ?
N5 C16 C23 C28 151.0(4) . . . . ?
C28 C23 C24 C25 -2.1(6) . . . . ?
C16 C23 C24 C25 176.9(4) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C29 N6 C26 C25 16.2(7) . . . . ?
C30 N6 C26 C25 174.6(4) . . . . ?
C29 N6 C26 C27 -163.5(4) . . . . ?
C30 N6 C26 C27 -5.1(6) . . . . ?
C24 C25 C26 N6 -176.7(4) . . . . ?
C24 C25 C26 C27 3.0(6) . . . . ?
N6 C26 C27 C28 176.2(4) . . . . ?
C25 C26 C27 C28 -3.5(6) . . . . ?
C26 C27 C28 C23 1.2(6) . . . . ?
C24 C23 C28 C27 1.6(6) . . . . ?
C16 C23 C28 C27 -177.4(4) . . . . ?
Tb1 O5 C32 C33 -7.6(7) . . . . ?
Tb1 O5 C32 C31 172.1(3) . . . . ?
F2 C31 C32 O5 -64.2(6) . . . . ?
F1 C31 C32 O5 56.5(6) . . . . ?
F3 C31 C32 O5 176.9(4) . . . . ?
F2 C31 C32 C33 115.6(5) . . . . ?
F1 C31 C32 C33 -123.8(5) . . . . ?
F3 C31 C32 C33 -3.3(6) . . . . ?
O5 C32 C33 C34 1.6(7) . . . . ?
C31 C32 C33 C34 -178.1(4) . . . . ?
Tb1 O6 C34 C33 5.8(7) . . . . ?
Tb1 O6 C34 C35 -171.9(3) . . . . ?
C32 C33 C34 O6 -0.5(7) . . . . ?
C32 C33 C34 C35 177.1(4) . . . . ?
O6 C34 C35 F6 -36.5(5) . . . . ?
C33 C34 C35 F6 145.5(4) . . . . ?
O6 C34 C35 F5 -158.6(4) . . . . ?
C33 C34 C35 F5 23.4(6) . . . . ?
O6 C34 C35 F4 82.3(4) . . . . ?
C33 C34 C35 F4 -95.7(5) . . . . ?
Tb1 O7 C37 C38 9.7(6) . . . . ?
Tb1 O7 C37 C36 -171.7(2) . . . . ?
F7 C36 C37 O7 -52.1(5) . . . . ?
F8 C36 C37 O7 67.7(5) . . . . ?
F9 C36 C37 O7 -173.3(3) . . . . ?
F7 C36 C37 C38 126.7(4) . . . . ?
F8 C36 C37 C38 -113.6(4) . . . . ?
F9 C36 C37 C38 5.4(5) . . . . ?
O7 C37 C38 C39 0.5(6) . . . . ?
C36 C37 C38 C39 -178.1(4) . . . . ?
Tb1 O8 C39 C38 -11.1(6) . . . . ?
Tb1 O8 C39 C40 169.1(3) . . . . ?
C37 C38 C39 O8 0.2(7) . . . . ?
C37 C38 C39 C40 -179.9(4) . . . . ?
O8 C39 C40 F11 -66.4(5) . . . . ?
C38 C39 C40 F11 113.7(4) . . . . ?
O8 C39 C40 F12 53.8(5) . . . . ?
C38 C39 C40 F12 -126.1(4) . . . . ?
O8 C39 C40 F10 172.7(4) . . . . ?
C38 C39 C40 F10 -7.1(6) . . . . ?
Tb1 O9 C42 C43 6.5(8) . . . . ?
Tb1 O9 C42 C41 -171.3(3) . . . . ?
F14 C41 C42 O9 -37.4(7) . . . . ?
F13 C41 C42 O9 81.3(6) . . . . ?
F15 C41 C42 O9 -158.3(5) . . . . ?
F14 C41 C42 C43 144.5(5) . . . . ?
F13 C41 C42 C43 -96.8(6) . . . . ?
F15 C41 C42 C43 23.6(7) . . . . ?
O9 C42 C43 C44 0.2(8) . . . . ?
C41 C42 C43 C44 178.0(5) . . . . ?
Tb1 O10 C44 C43 -6.7(7) . . . . ?
Tb1 O10 C44 C45 172.9(3) . . . . ?
C42 C43 C44 O10 0.0(8) . . . . ?
C42 C43 C44 C45 -179.6(5) . . . . ?
O10 C44 C45 F16' -163.6(16) . . . . ?
C43 C44 C45 F16' 16.1(18) . . . . ?
O10 C44 C45 F17 39.7(12) . . . . ?
C43 C44 C45 F17 -140.6(11) . . . . ?
O10 C44 C45 F18 -81.4(10) . . . . ?
C43 C44 C45 F18 98.3(10) . . . . ?
O10 C44 C45 F16 161.9(7) . . . . ?
C43 C44 C45 F16 -18.4(9) . . . . ?
O10 C44 C45 F17' 66.7(11) . . . . ?
C43 C44 C45 F17' -113.6(10) . . . . ?
O10 C44 C45 F18' -32.9(13) . . . . ?
C43 C44 C45 F18' 146.8(11) . . . . ?
O11 N7 C46 N8 177.7(3) . . . . ?
C47 N7 C46 N8 3.3(5) . . . . ?
O11 N7 C46 C53 1.2(7) . . . . ?
C47 N7 C46 C53 -173.2(4) . . . . ?
O12 N8 C46 N7 -179.0(4) . . . . ?
C50 N8 C46 N7 4.7(5) . . . . ?
O12 N8 C46 C53 -2.3(7) . . . . ?
C50 N8 C46 C53 -178.6(4) . . . . ?
O11 N7 C47 C49 -62.8(5) . . . . ?
C46 N7 C47 C49 111.9(4) . . . . ?
O11 N7 C47 C48 55.4(5) . . . . ?
C46 N7 C47 C48 -129.8(4) . . . . ?
O11 N7 C47 C50 176.0(3) . . . . ?
C46 N7 C47 C50 -9.2(4) . . . . ?
O12 N8 C50 C51 53.1(5) . . . . ?
C46 N8 C50 C51 -130.5(4) . . . . ?
O12 N8 C50 C52 -65.2(5) . . . . ?
C46 N8 C50 C52 111.2(4) . . . . ?
O12 N8 C50 C47 173.6(4) . . . . ?
C46 N8 C50 C47 -10.0(4) . . . . ?
N7 C47 C50 N8 10.4(4) . . . . ?
C49 C47 C50 N8 -104.0(4) . . . . ?
C48 C47 C50 N8 127.2(4) . . . . ?
N7 C47 C50 C51 126.2(4) . . . . ?
C49 C47 C50 C51 11.9(6) . . . . ?
C48 C47 C50 C51 -116.9(4) . . . . ?
N7 C47 C50 C52 -104.8(4) . . . . ?
C49 C47 C50 C52 140.8(4) . . . . ?
C48 C47 C50 C52 12.0(5) . . . . ?
N7 C46 C53 C58 32.0(6) . . . . ?
N8 C46 C53 C58 -144.0(4) . . . . ?
N7 C46 C53 C54 -150.0(4) . . . . ?
N8 C46 C53 C54 34.1(6) . . . . ?
C58 C53 C54 C55 -0.6(6) . . . . ?
C46 C53 C54 C55 -178.7(4) . . . . ?
C53 C54 C55 C56 1.6(6) . . . . ?
C59 N9 C56 C57 -6.9(6) . . . . ?
C60 N9 C56 C57 -165.2(4) . . . . ?
C59 N9 C56 C55 173.7(4) . . . . ?
C60 N9 C56 C55 15.4(6) . . . . ?
C54 C55 C56 N9 177.4(4) . . . . ?
C54 C55 C56 C57 -2.1(6) . . . . ?
N9 C56 C57 C58 -177.9(4) . . . . ?
C55 C56 C57 C58 1.5(6) . . . . ?
C56 C57 C58 C53 -0.6(6) . . . . ?
C54 C53 C58 C57 0.1(6) . . . . ?
C46 C53 C58 C57 178.2(4) . . . . ?
Tb2 O13 C62 C66 18.6(7) . . . 2 ?
Tb2 O13 C62 C61 -163.1(3) . . . . ?
F21' C61 C62 O13 27.2(8) . . . . ?
F21 C61 C62 O13 -17.2(13) . . . . ?
F20' C61 C62 O13 167.5(8) . . . . ?
F20 C61 C62 O13 -173.8(12) . . . . ?
F19' C61 C62 O13 -80.9(5) . . . . ?
F19 C61 C62 O13 86.1(6) . . . . ?
F21' C61 C62 C66 -154.3(6) . . . 2 ?
F21 C61 C62 C66 161.3(11) . . . 2 ?
F20' C61 C62 C66 -14.0(10) . . . 2 ?
F20 C61 C62 C66 4.8(13) . . . 2 ?
F19' C61 C62 C66 97.7(5) . . . 2 ?
F19 C61 C62 C66 -95.4(6) . . . 2 ?
Tb2 O14 C65 C66 -11.8(7) . . . . ?
Tb2 O14 C65 C64 166.4(3) . . . . ?
F24 C64 C65 O14 156.1(4) . . . . ?
F22 C64 C65 O14 -82.2(5) . . . . ?
F23 C64 C65 O14 35.6(5) . . . . ?
F24 C64 C65 C66 -25.5(6) . . . . ?
F22 C64 C65 C66 96.2(5) . . . . ?
F23 C64 C65 C66 -146.0(4) . . . . ?
O14 C65 C66 C62 -2.8(7) . . . 2 ?
C64 C65 C66 C62 179.1(4) . . . 2 ?
Tb2 O15 C68 C69 0.4(6) . . . . ?
Tb2 O15 C68 C67 179.2(3) . . . . ?
F26 C67 C68 O15 -59.9(7) . . . . ?
F27' C67 C68 O15 146.2(9) . . . . ?
F25' C67 C68 O15 17.8(9) . . . . ?
F27 C67 C68 O15 -179.1(5) . . . . ?
F25 C67 C68 O15 63.1(6) . . . . ?
F26' C67 C68 O15 -94.6(10) . . . . ?
F26 C67 C68 C69 119.0(6) . . . . ?
F27' C67 C68 C69 -34.9(10) . . . . ?
F25' C67 C68 C69 -163.3(7) . . . . ?
F27 C67 C68 C69 -0.2(6) . . . . ?
F25 C67 C68 C69 -118.0(6) . . . . ?
F26' C67 C68 C69 84.4(10) . . . . ?
O15 C68 C69 C68 -0.2(3) . . . 2 ?
C67 C68 C69 C68 -178.9(4) . . . 2 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.816 -0.016 1009 127 ' '
2 0.750 0.316 -0.016 1009 127 ' '
_platon_squeeze_details          
; 
;

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 957789'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H47 Dy F18 N6 O10'
_chemical_formula_sum            'C45 H47 Dy F18 N6 O10'
_chemical_formula_weight         1336.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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

_cell_length_a                   12.6610(12)
_cell_length_b                   17.3720(15)
_cell_length_c                   24.491(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.967(6)
_cell_angle_gamma                90.00
_cell_volume                     5373.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6391
_cell_measurement_theta_min      27.50
_cell_measurement_theta_max      72.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2668
_exptl_absorpt_coefficient_mu    8.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2798
_exptl_absorpt_correction_T_max  0.3808
_exptl_absorpt_process_details   Crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.11
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42338
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         72.72
_reflns_number_total             10500
_reflns_number_gt                9071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0931P)²+4.3040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10500
_refine_ls_number_parameters     762
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.289929(19) 0.194559(15) 0.126896(10) 0.02843(13) Uani 1 1 d . . .
F1 F 0.5091(3) 0.1958(2) -0.03126(17) 0.0683(11) Uani 1 1 d . . .
F2 F 0.5562(4) 0.3138(2) -0.0307(2) 0.0837(15) Uani 1 1 d . . .
F3 F 0.6211(3) 0.2360(3) 0.03077(16) 0.0661(10) Uani 1 1 d . . .
F4 F 0.2281(3) 0.4772(2) 0.08632(18) 0.0671(10) Uani 1 1 d . . .
F5 F 0.3802(4) 0.5038(2) 0.05901(19) 0.0787(12) Uani 1 1 d . . .
F6 F 0.3648(4) 0.4795(2) 0.14301(17) 0.0812(13) Uani 1 1 d . . .
F7 F 0.1533(4) 0.0460(3) -0.03711(14) 0.0760(12) Uani 1 1 d . . .
F8 F 0.0936(3) -0.0531(2) 0.00130(13) 0.0536(8) Uani 1 1 d . . .
F9 F 0.2604(3) -0.0378(3) 0.00086(18) 0.0863(15) Uani 1 1 d . . .
F10 F -0.0327(3) 0.08361(19) 0.20340(15) 0.0560(9) Uani 1 1 d . . .
F11 F -0.0163(2) -0.03354(19) 0.17698(13) 0.0494(8) Uani 1 1 d . . .
F12 F 0.0912(3) 0.0124(2) 0.24014(12) 0.0514(8) Uani 1 1 d . . .
F13 F 0.1589(3) 0.29679(19) 0.29703(14) 0.0526(8) Uani 1 1 d . . .
F14 F 0.1806(3) 0.3999(2) 0.25153(14) 0.0577(9) Uani 1 1 d . . .
F15 F 0.2860(3) 0.3739(2) 0.32124(14) 0.0597(9) Uani 1 1 d . . .
F16 F 0.6227(14) 0.3526(12) 0.2538(8) 0.069(5) Uani 0.40(3) 1 d PDU A 1
F17 F 0.6206(12) 0.3413(15) 0.1667(7) 0.089(5) Uani 0.40(3) 1 d PDU A 1
F18 F 0.6548(11) 0.2435(6) 0.2175(8) 0.056(4) Uani 0.40(3) 1 d PDU A 1
F16' F 0.6237(8) 0.3247(9) 0.2654(3) 0.059(3) Uani 0.60(3) 1 d PDU A 2
F17' F 0.6062(10) 0.3711(7) 0.1843(6) 0.082(4) Uani 0.60(3) 1 d PDU A 2
F18' F 0.6602(8) 0.2552(8) 0.1969(7) 0.074(3) Uani 0.60(3) 1 d PDU A 2
O1 O 0.3765(2) 0.08319(18) 0.15646(13) 0.0313(7) Uani 1 1 d . . .
O2 O 0.6851(3) 0.0236(3) 0.25941(17) 0.0614(12) Uani 1 1 d . . .
O3 O 0.1287(2) 0.22483(19) 0.08370(14) 0.0342(7) Uani 1 1 d . . .
O4 O -0.0480(4) 0.4272(3) -0.0044(2) 0.0646(12) Uani 1 1 d . . .
O5 O 0.4005(3) 0.2157(2) 0.05693(13) 0.0334(7) Uani 1 1 d . . .
O6 O 0.2925(3) 0.3300(2) 0.11076(15) 0.0382(7) Uani 1 1 d . . .
O7 O 0.2413(2) 0.09839(18) 0.06044(13) 0.0327(7) Uani 1 1 d . . .
O8 O 0.1673(2) 0.11439(18) 0.16754(12) 0.0306(6) Uani 1 1 d . . .
O9 O 0.2517(2) 0.25439(18) 0.20772(13) 0.0333(7) Uani 1 1 d . . .
O10 O 0.4544(2) 0.23698(19) 0.16921(14) 0.0343(7) Uani 1 1 d . . .
N1 N 0.4721(3) 0.0605(2) 0.17130(15) 0.0303(8) Uani 1 1 d . . .
N2 N 0.6186(3) 0.0330(3) 0.21930(17) 0.0396(9) Uani 1 1 d . . .
N3 N 0.3619(5) 0.2245(4) 0.3971(2) 0.0686(16) Uani 1 1 d . . .
N4 N 0.0661(3) 0.2839(2) 0.07425(17) 0.0326(8) Uani 1 1 d . . .
N5 N -0.0168(3) 0.3792(3) 0.03278(18) 0.0413(10) Uani 1 1 d . . .
N6 N 0.3542(4) 0.3403(3) -0.1363(2) 0.0555(12) Uani 1 1 d . . .
C1 C 0.5201(4) 0.0662(3) 0.22074(19) 0.0328(9) Uani 1 1 d . . .
C2 C 0.5304(4) 0.0109(3) 0.1336(2) 0.0345(10) Uani 1 1 d . . .
C3 C 0.6440(4) 0.0162(3) 0.1614(2) 0.0380(11) Uani 1 1 d . . .
C4 C 0.4817(4) -0.0703(3) 0.1378(2) 0.0456(12) Uani 1 1 d . . .
H4A H 0.4060 -0.0681 0.1264 0.055 Uiso 1 1 calc R . .
H4B H 0.4912 -0.0884 0.1757 0.055 Uiso 1 1 calc R . .
H4C H 0.5172 -0.1057 0.1139 0.055 Uiso 1 1 calc R . .
C5 C 0.5173(4) 0.0397(4) 0.0756(2) 0.0455(12) Uani 1 1 d . . .
H5A H 0.4426 0.0362 0.0623 0.055 Uiso 1 1 calc R . .
H5B H 0.5602 0.0082 0.0524 0.055 Uiso 1 1 calc R . .
H5C H 0.5405 0.0934 0.0743 0.055 Uiso 1 1 calc R . .
C6 C 0.7102(4) -0.0562(3) 0.1602(3) 0.0506(13) Uani 1 1 d . . .
H6A H 0.7801 -0.0466 0.1787 0.061 Uiso 1 1 calc R . .
H6B H 0.7183 -0.0711 0.1221 0.061 Uiso 1 1 calc R . .
H6C H 0.6751 -0.0978 0.1790 0.061 Uiso 1 1 calc R . .
C7 C 0.7055(4) 0.0858(3) 0.1422(2) 0.0453(12) Uani 1 1 d . . .
H7A H 0.6606 0.1318 0.1425 0.054 Uiso 1 1 calc R . .
H7B H 0.7263 0.0767 0.1050 0.054 Uiso 1 1 calc R . .
H7C H 0.7689 0.0937 0.1668 0.054 Uiso 1 1 calc R . .
C8 C 0.4794(4) 0.1017(3) 0.2685(2) 0.0391(11) Uani 1 1 d . . .
C9 C 0.3721(4) 0.0978(3) 0.2769(2) 0.0402(11) Uani 1 1 d . . .
H9 H 0.3255 0.0695 0.2524 0.048 Uiso 1 1 calc R . .
C10 C 0.3333(5) 0.1355(3) 0.3212(2) 0.0495(13) Uani 1 1 d . . .
H10 H 0.2606 0.1308 0.3279 0.059 Uiso 1 1 calc R . .
C11 C 0.4006(6) 0.1807(4) 0.3563(2) 0.0525(14) Uani 1 1 d . . .
C12 C 0.5085(5) 0.1815(4) 0.3482(3) 0.0535(15) Uani 1 1 d . . .
H12 H 0.5554 0.2098 0.3725 0.064 Uiso 1 1 calc R . .
C13 C 0.5478(5) 0.1421(3) 0.3058(2) 0.0484(13) Uani 1 1 d . . .
H13 H 0.6218 0.1421 0.3015 0.058 Uiso 1 1 calc R . .
C14 C 0.2603(7) 0.2088(5) 0.4162(3) 0.072(2) Uani 1 1 d . . .
H14A H 0.2053 0.2219 0.3876 0.086 Uiso 1 1 calc R . .
H14B H 0.2504 0.2398 0.4490 0.086 Uiso 1 1 calc R . .
H14C H 0.2553 0.1541 0.4253 0.086 Uiso 1 1 calc R . .
C15 C 0.4215(7) 0.2875(5) 0.4224(3) 0.0702(19) Uani 1 1 d . . .
H15A H 0.4679 0.2681 0.4530 0.084 Uiso 1 1 calc R . .
H15B H 0.3725 0.3256 0.4360 0.084 Uiso 1 1 calc R . .
H15C H 0.4643 0.3117 0.3953 0.084 Uiso 1 1 calc R . .
C16 C 0.0684(4) 0.3307(3) 0.0312(2) 0.0351(10) Uani 1 1 d . . .
C17 C -0.0306(4) 0.2927(3) 0.1056(2) 0.0357(11) Uani 1 1 d . . .
C18 C -0.0681(4) 0.3740(3) 0.0859(2) 0.0394(11) Uani 1 1 d . . .
C19 C -0.1057(4) 0.2276(3) 0.0853(3) 0.0471(13) Uani 1 1 d . . .
H19A H -0.1262 0.2351 0.0463 0.057 Uiso 1 1 calc R . .
H19B H -0.1690 0.2282 0.1061 0.057 Uiso 1 1 calc R . .
H19C H -0.0696 0.1780 0.0904 0.057 Uiso 1 1 calc R . .
C20 C -0.0032(5) 0.2839(4) 0.1662(2) 0.0462(12) Uani 1 1 d . . .
H20A H 0.0213 0.2312 0.1739 0.055 Uiso 1 1 calc R . .
H20B H -0.0660 0.2944 0.1862 0.055 Uiso 1 1 calc R . .
H20C H 0.0531 0.3203 0.1778 0.055 Uiso 1 1 calc R . .
C21 C -0.1874(4) 0.3830(3) 0.0752(3) 0.0480(13) Uani 1 1 d . . .
H21A H -0.2033 0.4343 0.0602 0.058 Uiso 1 1 calc R . .
H21B H -0.2216 0.3766 0.1096 0.058 Uiso 1 1 calc R . .
H21C H -0.2140 0.3438 0.0489 0.058 Uiso 1 1 calc R . .
C22 C -0.0229(5) 0.4383(3) 0.1217(3) 0.0507(13) Uani 1 1 d . . .
H22A H 0.0529 0.4294 0.1302 0.061 Uiso 1 1 calc R . .
H22B H -0.0592 0.4399 0.1557 0.061 Uiso 1 1 calc R . .
H22C H -0.0329 0.4875 0.1024 0.061 Uiso 1 1 calc R . .
C23 C 0.1445(4) 0.3315(3) -0.0104(2) 0.0359(10) Uani 1 1 d . . .
C24 C 0.1698(4) 0.4006(3) -0.0351(2) 0.0412(11) Uani 1 1 d . . .
H24 H 0.1381 0.4469 -0.0236 0.049 Uiso 1 1 calc R . .
C25 C 0.2396(4) 0.4036(3) -0.0756(2) 0.0426(12) Uani 1 1 d . . .
H25 H 0.2563 0.4519 -0.0910 0.051 Uiso 1 1 calc R . .
C26 C 0.2866(4) 0.3364(3) -0.0948(2) 0.0424(11) Uani 1 1 d . . .
C27 C 0.2600(4) 0.2662(3) -0.0697(2) 0.0420(11) Uani 1 1 d . . .
H27 H 0.2899 0.2196 -0.0818 0.050 Uiso 1 1 calc R . .
C28 C 0.1914(4) 0.2639(3) -0.0280(2) 0.0377(10) Uani 1 1 d . . .
H28 H 0.1762 0.2161 -0.0114 0.045 Uiso 1 1 calc R . .
C29 C 0.3913(6) 0.4130(4) -0.1554(3) 0.0631(17) Uani 1 1 d . . .
H29A H 0.3331 0.4398 -0.1759 0.076 Uiso 1 1 calc R . .
H29B H 0.4490 0.4042 -0.1794 0.076 Uiso 1 1 calc R . .
H29C H 0.4172 0.4444 -0.1241 0.076 Uiso 1 1 calc R . .
C30 C 0.3911(7) 0.2715(4) -0.1615(3) 0.073(2) Uani 1 1 d . . .
H30A H 0.4409 0.2446 -0.1357 0.088 Uiso 1 1 calc R . .
H30B H 0.4268 0.2852 -0.1944 0.088 Uiso 1 1 calc R . .
H30C H 0.3308 0.2378 -0.1716 0.088 Uiso 1 1 calc R . .
C31 C 0.5329(4) 0.2553(3) 0.0011(2) 0.0481(13) Uani 1 1 d . . .
C32 C 0.4436(4) 0.2740(3) 0.0391(2) 0.0380(11) Uani 1 1 d . . .
C33 C 0.4246(4) 0.3515(3) 0.0488(2) 0.0439(12) Uani 1 1 d . . .
H33 H 0.4637 0.3897 0.0312 0.053 Uiso 1 1 calc R . .
C34 C 0.3491(4) 0.3730(3) 0.0839(2) 0.0415(11) Uani 1 1 d . . .
C35 C 0.3291(5) 0.4589(3) 0.0935(2) 0.0479(13) Uani 1 1 d . . .
C36 C 0.1691(4) -0.0002(3) 0.0060(2) 0.0455(12) Uani 1 1 d . . .
C37 C 0.1754(3) 0.0452(3) 0.05982(18) 0.0312(9) Uani 1 1 d . . .
C38 C 0.1097(4) 0.0218(3) 0.10008(19) 0.0353(10) Uani 1 1 d . . .
H38 H 0.0620 -0.0198 0.0928 0.042 Uiso 1 1 calc R . .
C39 C 0.1126(3) 0.0586(3) 0.15104(18) 0.0299(9) Uani 1 1 d . . .
C40 C 0.0384(4) 0.0297(3) 0.1936(2) 0.0375(11) Uani 1 1 d . . .
C41 C 0.2316(4) 0.3423(3) 0.2778(2) 0.0419(11) Uani 1 1 d . . .
C42 C 0.3017(4) 0.2994(3) 0.2394(2) 0.0326(10) Uani 1 1 d . . .
C43 C 0.4099(4) 0.3159(3) 0.2430(2) 0.0377(11) Uani 1 1 d . . .
H43 H 0.4382 0.3503 0.2704 0.045 Uiso 1 1 calc R . .
C44 C 0.4767(4) 0.2827(3) 0.2070(2) 0.0374(11) Uani 1 1 d . A .
C45 C 0.5937(4) 0.3071(3) 0.2128(2) 0.0548(17) Uani 1 1 d D . .


_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
Dy1 O3 2.294(3) . ?
Dy1 O1 2.315(3) . ?
Dy1 O5 2.316(3) . ?
Dy1 O9 2.316(3) . ?
Dy1 O8 2.357(3) . ?
Dy1 O10 2.378(3) . ?
Dy1 O7 2.383(3) . ?
Dy1 O6 2.386(3) . ?
F1 C31 1.326(7) . ?
F2 C31 1.327(6) . ?
F3 C31 1.332(7) . ?
F4 C35 1.316(7) . ?
F5 C35 1.347(7) . ?
F6 C35 1.315(7) . ?
F7 C36 1.330(7) . ?
F8 C36 1.325(6) . ?
F9 C36 1.342(7) . ?
F10 C40 1.332(6) . ?
F11 C40 1.347(6) . ?
F12 C40 1.316(6) . ?
F13 C41 1.325(6) . ?
F14 C41 1.332(6) . ?
F15 C41 1.345(6) . ?
F16 C45 1.311(8) . ?
F17 C45 1.341(8) . ?
F18 C45 1.348(8) . ?
F16' C45 1.351(7) . ?
F17' C45 1.328(7) . ?
F18' C45 1.310(7) . ?
O1 N1 1.301(5) . ?
O2 N2 1.259(5) . ?
O3 N4 1.307(5) . ?
O4 N5 1.276(6) . ?
O5 C32 1.245(6) . ?
O6 C34 1.253(6) . ?
O7 C37 1.245(5) . ?
O8 C39 1.243(6) . ?
O9 C42 1.244(6) . ?
O10 C44 1.237(6) . ?
N1 C1 1.321(6) . ?
N1 C2 1.495(5) . ?
N2 C1 1.378(6) . ?
N2 C3 1.504(7) . ?
N3 C11 1.373(8) . ?
N3 C14 1.425(10) . ?
N3 C15 1.445(10) . ?
N4 C16 1.332(6) . ?
N4 C17 1.497(6) . ?
N5 C16 1.372(6) . ?
N5 C18 1.495(7) . ?
N6 C26 1.376(7) . ?
N6 C29 1.437(8) . ?
N6 C30 1.438(8) . ?
C1 C8 1.448(7) . ?
C2 C5 1.504(7) . ?
C2 C4 1.545(7) . ?
C2 C3 1.551(7) . ?
C3 C6 1.513(7) . ?
C3 C7 1.530(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.390(7) . ?
C8 C13 1.402(8) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(10) . ?
C12 C13 1.366(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.450(7) . ?
C17 C20 1.509(8) . ?
C17 C19 1.538(7) . ?
C17 C18 1.556(7) . ?
C18 C22 1.509(8) . ?
C18 C21 1.522(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(7) . ?
C23 C28 1.398(7) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(8) . ?
C27 C28 1.386(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.547(7) . ?
C32 C33 1.390(8) . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.536(8) . ?
C36 C37 1.532(7) . ?
C37 C38 1.394(6) . ?
C38 C39 1.400(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.535(6) . ?
C41 C42 1.529(7) . ?
C42 C43 1.397(7) . ?
C43 C44 1.389(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.538(7) . ?

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 Dy1 O1 136.27(11) . . ?
O3 Dy1 O5 100.76(12) . . ?
O1 Dy1 O5 93.82(12) . . ?
O3 Dy1 O9 93.40(12) . . ?
O1 Dy1 O9 103.30(11) . . ?
O5 Dy1 O9 137.21(11) . . ?
O3 Dy1 O8 74.88(11) . . ?
O1 Dy1 O8 71.65(11) . . ?
O5 Dy1 O8 148.85(11) . . ?
O9 Dy1 O8 73.83(11) . . ?
O3 Dy1 O10 148.69(13) . . ?
O1 Dy1 O10 75.01(11) . . ?
O5 Dy1 O10 73.57(11) . . ?
O9 Dy1 O10 73.57(11) . . ?
O8 Dy1 O10 125.57(11) . . ?
O3 Dy1 O7 70.49(12) . . ?
O1 Dy1 O7 73.86(11) . . ?
O5 Dy1 O7 75.34(11) . . ?
O9 Dy1 O7 147.00(11) . . ?
O8 Dy1 O7 74.18(11) . . ?
O10 Dy1 O7 133.78(11) . . ?
O3 Dy1 O6 73.70(12) . . ?
O1 Dy1 O6 149.82(11) . . ?
O5 Dy1 O6 72.87(12) . . ?
O9 Dy1 O6 72.85(12) . . ?
O8 Dy1 O6 132.02(11) . . ?
O10 Dy1 O6 75.25(12) . . ?
O7 Dy1 O6 125.72(12) . . ?
N1 O1 Dy1 138.7(3) . . ?
N4 O3 Dy1 140.4(3) . . ?
C32 O5 Dy1 133.7(3) . . ?
C34 O6 Dy1 133.5(3) . . ?
C37 O7 Dy1 132.1(3) . . ?
C39 O8 Dy1 133.8(3) . . ?
C42 O9 Dy1 133.5(3) . . ?
C44 O10 Dy1 132.3(3) . . ?
O1 N1 C1 126.5(4) . . ?
O1 N1 C2 119.4(3) . . ?
C1 N1 C2 113.2(4) . . ?
O2 N2 C1 126.3(4) . . ?
O2 N2 C3 122.4(4) . . ?
C1 N2 C3 111.0(4) . . ?
C11 N3 C14 120.6(6) . . ?
C11 N3 C15 122.0(6) . . ?
C14 N3 C15 117.4(6) . . ?
O3 N4 C16 125.0(4) . . ?
O3 N4 C17 119.8(4) . . ?
C16 N4 C17 113.9(4) . . ?
O4 N5 C16 125.9(4) . . ?
O4 N5 C18 121.9(4) . . ?
C16 N5 C18 112.1(4) . . ?
C26 N6 C29 121.2(5) . . ?
C26 N6 C30 121.0(6) . . ?
C29 N6 C30 117.8(5) . . ?
N1 C1 N2 107.8(4) . . ?
N1 C1 C8 127.3(4) . . ?
N2 C1 C8 124.9(4) . . ?
N1 C2 C5 111.4(4) . . ?
N1 C2 C4 105.6(4) . . ?
C5 C2 C4 110.4(4) . . ?
N1 C2 C3 100.2(4) . . ?
C5 C2 C3 115.7(4) . . ?
C4 C2 C3 112.8(4) . . ?
N2 C3 C6 109.5(4) . . ?
N2 C3 C7 106.5(4) . . ?
C6 C3 C7 110.9(4) . . ?
N2 C3 C2 100.0(4) . . ?
C6 C3 C2 116.1(5) . . ?
C7 C3 C2 112.8(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.6(5) . . ?
C9 C8 C1 120.4(5) . . ?
C13 C8 C1 120.0(5) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N3 C11 C12 120.1(6) . . ?
N3 C11 C10 121.5(6) . . ?
C12 C11 C10 118.4(5) . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 N5 107.1(4) . . ?
N4 C16 C23 127.8(4) . . ?
N5 C16 C23 125.1(4) . . ?
N4 C17 C20 110.7(4) . . ?
N4 C17 C19 105.6(4) . . ?
C20 C17 C19 109.8(4) . . ?
N4 C17 C18 100.2(4) . . ?
C20 C17 C18 116.3(5) . . ?
C19 C17 C18 113.5(4) . . ?
N5 C18 C22 106.9(4) . . ?
N5 C18 C21 109.2(4) . . ?
C22 C18 C21 110.9(5) . . ?
N5 C18 C17 100.6(4) . . ?
C22 C18 C17 113.3(5) . . ?
C21 C18 C17 115.1(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.3(5) . . ?
C24 C23 C16 119.9(4) . . ?
C28 C23 C16 121.8(5) . . ?
C25 C24 C23 121.7(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
N6 C26 C25 120.4(5) . . ?
N6 C26 C27 122.7(5) . . ?
C25 C26 C27 116.9(5) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C31 F2 107.3(5) . . ?
F1 C31 F3 106.1(5) . . ?
F2 C31 F3 107.6(5) . . ?
F1 C31 C32 112.2(4) . . ?
F2 C31 C32 113.1(5) . . ?
F3 C31 C32 110.2(5) . . ?
O5 C32 C33 130.0(5) . . ?
O5 C32 C31 113.3(5) . . ?
C33 C32 C31 116.6(5) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O6 C34 C33 127.7(5) . . ?
O6 C34 C35 113.1(5) . . ?
C33 C34 C35 119.2(5) . . ?
F6 C35 F4 109.0(5) . . ?
F6 C35 F5 105.7(5) . . ?
F4 C35 F5 106.3(5) . . ?
F6 C35 C34 110.8(5) . . ?
F4 C35 C34 112.6(5) . . ?
F5 C35 C34 112.0(5) . . ?
F8 C36 F7 106.3(4) . . ?
F8 C36 F9 105.9(5) . . ?
F7 C36 F9 107.6(5) . . ?
F8 C36 C37 115.2(4) . . ?
F7 C36 C37 111.7(5) . . ?
F9 C36 C37 109.7(4) . . ?
O7 C37 C38 129.8(4) . . ?
O7 C37 C36 112.8(4) . . ?
C38 C37 C36 117.4(4) . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
O8 C39 C38 128.7(4) . . ?
O8 C39 C40 112.8(4) . . ?
C38 C39 C40 118.4(4) . . ?
F12 C40 F10 108.2(4) . . ?
F12 C40 F11 107.1(4) . . ?
F10 C40 F11 106.8(4) . . ?
F12 C40 C39 111.4(4) . . ?
F10 C40 C39 110.2(4) . . ?
F11 C40 C39 112.8(4) . . ?
F13 C41 F14 107.1(4) . . ?
F13 C41 F15 107.0(4) . . ?
F14 C41 F15 106.2(4) . . ?
F13 C41 C42 112.0(4) . . ?
F14 C41 C42 110.6(4) . . ?
F15 C41 C42 113.5(4) . . ?
O9 C42 C43 128.5(4) . . ?
O9 C42 C41 113.5(4) . . ?
C43 C42 C41 118.0(4) . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O10 C44 C43 128.6(5) . . ?
O10 C44 C45 114.5(4) . . ?
C43 C44 C45 116.8(4) . . ?
F18' C45 F16 119.5(11) . . ?
F18' C45 F17' 108.5(6) . . ?
F16 C45 F17' 82.0(8) . . ?
F18' C45 F17 81.3(7) . . ?
F16 C45 F17 107.7(7) . . ?
F17' C45 F17 30.6(7) . . ?
F18' C45 F18 23.9(6) . . ?
F16 C45 F18 107.5(7) . . ?
F17' C45 F18 129.9(8) . . ?
F17 C45 F18 104.9(7) . . ?
F18' C45 F16' 107.1(6) . . ?
F16 C45 F16' 24.3(8) . . ?
F17' C45 F16' 106.0(5) . . ?
F17 C45 F16' 129.1(9) . . ?
F18 C45 F16' 89.0(8) . . ?
F18' C45 C44 114.7(7) . . ?
F16 C45 C44 117.0(9) . . ?
F17' C45 C44 109.3(6) . . ?
F17 C45 C44 110.1(8) . . ?
F18 C45 C44 109.0(7) . . ?
F16' C45 C44 110.9(6) . . ?

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
O3 Dy1 O1 N1 163.1(3) . . . . ?
O5 Dy1 O1 N1 53.2(4) . . . . ?
O9 Dy1 O1 N1 -87.3(4) . . . . ?
O8 Dy1 O1 N1 -155.0(4) . . . . ?
O10 Dy1 O1 N1 -18.6(4) . . . . ?
O7 Dy1 O1 N1 126.8(4) . . . . ?
O6 Dy1 O1 N1 -8.6(5) . . . . ?
O1 Dy1 O3 N4 163.6(4) . . . . ?
O5 Dy1 O3 N4 -89.2(4) . . . . ?
O9 Dy1 O3 N4 50.3(4) . . . . ?
O8 Dy1 O3 N4 122.5(4) . . . . ?
O10 Dy1 O3 N4 -13.1(5) . . . . ?
O7 Dy1 O3 N4 -159.2(5) . . . . ?
O6 Dy1 O3 N4 -20.7(4) . . . . ?
O3 Dy1 O5 C32 83.6(5) . . . . ?
O1 Dy1 O5 C32 -137.9(4) . . . . ?
O9 Dy1 O5 C32 -23.6(5) . . . . ?
O8 Dy1 O5 C32 162.1(4) . . . . ?
O10 Dy1 O5 C32 -64.7(4) . . . . ?
O7 Dy1 O5 C32 149.9(5) . . . . ?
O6 Dy1 O5 C32 14.5(4) . . . . ?
O3 Dy1 O6 C34 -119.1(5) . . . . ?
O1 Dy1 O6 C34 55.0(6) . . . . ?
O5 Dy1 O6 C34 -12.0(4) . . . . ?
O9 Dy1 O6 C34 142.0(5) . . . . ?
O8 Dy1 O6 C34 -170.1(4) . . . . ?
O10 Dy1 O6 C34 65.0(5) . . . . ?
O7 Dy1 O6 C34 -68.8(5) . . . . ?
O3 Dy1 O7 C37 -74.6(4) . . . . ?
O1 Dy1 O7 C37 79.6(4) . . . . ?
O5 Dy1 O7 C37 178.1(4) . . . . ?
O9 Dy1 O7 C37 -10.1(5) . . . . ?
O8 Dy1 O7 C37 4.6(4) . . . . ?
O10 Dy1 O7 C37 129.1(4) . . . . ?
O6 Dy1 O7 C37 -126.2(4) . . . . ?
O3 Dy1 O8 C39 69.1(4) . . . . ?
O1 Dy1 O8 C39 -82.3(4) . . . . ?
O5 Dy1 O8 C39 -16.7(5) . . . . ?
O9 Dy1 O8 C39 167.3(4) . . . . ?
O10 Dy1 O8 C39 -137.4(4) . . . . ?
O7 Dy1 O8 C39 -4.5(4) . . . . ?
O6 Dy1 O8 C39 119.7(4) . . . . ?
O3 Dy1 O9 C42 -133.8(4) . . . . ?
O1 Dy1 O9 C42 86.9(4) . . . . ?
O5 Dy1 O9 C42 -23.9(5) . . . . ?
O8 Dy1 O9 C42 153.0(4) . . . . ?
O10 Dy1 O9 C42 17.2(4) . . . . ?
O7 Dy1 O9 C42 167.7(4) . . . . ?
O6 Dy1 O9 C42 -62.0(4) . . . . ?
O3 Dy1 O10 C44 53.8(5) . . . . ?
O1 Dy1 O10 C44 -123.9(5) . . . . ?
O5 Dy1 O10 C44 137.5(5) . . . . ?
O9 Dy1 O10 C44 -14.7(4) . . . . ?
O8 Dy1 O10 C44 -70.2(5) . . . . ?
O7 Dy1 O10 C44 -172.9(4) . . . . ?
O6 Dy1 O10 C44 61.3(4) . . . . ?
Dy1 O1 N1 C1 85.2(6) . . . . ?
Dy1 O1 N1 C2 -106.4(4) . . . . ?
Dy1 O3 N4 C16 89.6(6) . . . . ?
Dy1 O3 N4 C17 -104.4(5) . . . . ?
O1 N1 C1 N2 177.9(4) . . . . ?
C2 N1 C1 N2 8.9(6) . . . . ?
O1 N1 C1 C8 -3.0(8) . . . . ?
C2 N1 C1 C8 -172.0(5) . . . . ?
O2 N2 C1 N1 -175.8(5) . . . . ?
C3 N2 C1 N1 10.7(6) . . . . ?
O2 N2 C1 C8 5.0(9) . . . . ?
C3 N2 C1 C8 -168.5(5) . . . . ?
O1 N1 C2 C5 44.0(6) . . . . ?
C1 N1 C2 C5 -146.2(4) . . . . ?
O1 N1 C2 C4 -75.8(5) . . . . ?
C1 N1 C2 C4 94.0(5) . . . . ?
O1 N1 C2 C3 166.9(4) . . . . ?
C1 N1 C2 C3 -23.3(5) . . . . ?
O2 N2 C3 C6 39.7(7) . . . . ?
C1 N2 C3 C6 -146.5(5) . . . . ?
O2 N2 C3 C7 -80.2(6) . . . . ?
C1 N2 C3 C7 93.6(5) . . . . ?
O2 N2 C3 C2 162.2(5) . . . . ?
C1 N2 C3 C2 -24.0(5) . . . . ?
N1 C2 C3 N2 26.0(4) . . . . ?
C5 C2 C3 N2 145.8(4) . . . . ?
C4 C2 C3 N2 -85.9(5) . . . . ?
N1 C2 C3 C6 143.6(4) . . . . ?
C5 C2 C3 C6 -96.5(6) . . . . ?
C4 C2 C3 C6 31.8(6) . . . . ?
N1 C2 C3 C7 -86.8(5) . . . . ?
C5 C2 C3 C7 33.0(6) . . . . ?
C4 C2 C3 C7 161.4(4) . . . . ?
N1 C1 C8 C9 34.5(8) . . . . ?
N2 C1 C8 C9 -146.6(5) . . . . ?
N1 C1 C8 C13 -143.8(5) . . . . ?
N2 C1 C8 C13 35.2(8) . . . . ?
C13 C8 C9 C10 1.7(8) . . . . ?
C1 C8 C9 C10 -176.6(5) . . . . ?
C8 C9 C10 C11 3.0(8) . . . . ?
C14 N3 C11 C12 -162.2(7) . . . . ?
C15 N3 C11 C12 17.7(10) . . . . ?
C14 N3 C11 C10 19.0(10) . . . . ?
C15 N3 C11 C10 -161.0(6) . . . . ?
C9 C10 C11 N3 173.5(6) . . . . ?
C9 C10 C11 C12 -5.2(9) . . . . ?
N3 C11 C12 C13 -176.0(6) . . . . ?
C10 C11 C12 C13 2.8(10) . . . . ?
C11 C12 C13 C8 1.8(10) . . . . ?
C9 C8 C13 C12 -4.1(9) . . . . ?
C1 C8 C13 C12 174.1(5) . . . . ?
O3 N4 C16 N5 173.0(4) . . . . ?
C17 N4 C16 N5 6.3(6) . . . . ?
O3 N4 C16 C23 -6.6(8) . . . . ?
C17 N4 C16 C23 -173.3(5) . . . . ?
O4 N5 C16 N4 -172.5(5) . . . . ?
C18 N5 C16 N4 11.2(6) . . . . ?
O4 N5 C16 C23 7.1(9) . . . . ?
C18 N5 C16 C23 -169.2(5) . . . . ?
O3 N4 C17 C20 49.7(6) . . . . ?
C16 N4 C17 C20 -142.8(5) . . . . ?
O3 N4 C17 C19 -69.0(5) . . . . ?
C16 N4 C17 C19 98.5(5) . . . . ?
O3 N4 C17 C18 173.0(4) . . . . ?
C16 N4 C17 C18 -19.5(5) . . . . ?
O4 N5 C18 C22 -80.4(6) . . . . ?
C16 N5 C18 C22 96.1(5) . . . . ?
O4 N5 C18 C21 39.6(7) . . . . ?
C16 N5 C18 C21 -143.9(5) . . . . ?
O4 N5 C18 C17 161.1(5) . . . . ?
C16 N5 C18 C17 -22.4(6) . . . . ?
N4 C17 C18 N5 22.9(5) . . . . ?
C20 C17 C18 N5 142.1(4) . . . . ?
C19 C17 C18 N5 -89.1(5) . . . . ?
N4 C17 C18 C22 -90.8(5) . . . . ?
C20 C17 C18 C22 28.5(6) . . . . ?
C19 C17 C18 C22 157.2(5) . . . . ?
N4 C17 C18 C21 140.1(5) . . . . ?
C20 C17 C18 C21 -100.6(6) . . . . ?
C19 C17 C18 C21 28.1(7) . . . . ?
N4 C16 C23 C24 -148.2(5) . . . . ?
N5 C16 C23 C24 32.2(8) . . . . ?
N4 C16 C23 C28 33.9(8) . . . . ?
N5 C16 C23 C28 -145.6(5) . . . . ?
C28 C23 C24 C25 -0.4(8) . . . . ?
C16 C23 C24 C25 -178.4(5) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C29 N6 C26 C25 9.7(9) . . . . ?
C30 N6 C26 C25 -171.2(6) . . . . ?
C29 N6 C26 C27 -171.0(6) . . . . ?
C30 N6 C26 C27 8.1(9) . . . . ?
C24 C25 C26 N6 178.3(6) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
N6 C26 C27 C28 -179.8(5) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C26 C27 C28 C23 1.5(8) . . . . ?
C24 C23 C28 C27 -1.0(8) . . . . ?
C16 C23 C28 C27 176.9(5) . . . . ?
Dy1 O5 C32 C33 -13.7(8) . . . . ?
Dy1 O5 C32 C31 165.3(3) . . . . ?
F1 C31 C32 O5 38.8(7) . . . . ?
F2 C31 C32 O5 160.4(5) . . . . ?
F3 C31 C32 O5 -79.1(6) . . . . ?
F1 C31 C32 C33 -142.1(5) . . . . ?
F2 C31 C32 C33 -20.6(7) . . . . ?
F3 C31 C32 C33 99.9(6) . . . . ?
O5 C32 C33 C34 1.5(9) . . . . ?
C31 C32 C33 C34 -177.4(5) . . . . ?
Dy1 O6 C34 C33 8.0(8) . . . . ?
Dy1 O6 C34 C35 -171.3(3) . . . . ?
C32 C33 C34 O6 1.2(9) . . . . ?
C32 C33 C34 C35 -179.5(5) . . . . ?
O6 C34 C35 F6 70.4(6) . . . . ?
C33 C34 C35 F6 -109.0(6) . . . . ?
O6 C34 C35 F4 -52.0(7) . . . . ?
C33 C34 C35 F4 128.6(6) . . . . ?
O6 C34 C35 F5 -171.8(5) . . . . ?
C33 C34 C35 F5 8.8(7) . . . . ?
Dy1 O7 C37 C38 -3.1(7) . . . . ?
Dy1 O7 C37 C36 177.4(3) . . . . ?
F8 C36 C37 O7 -174.2(4) . . . . ?
F7 C36 C37 O7 -52.9(6) . . . . ?
F9 C36 C37 O7 66.3(6) . . . . ?
F8 C36 C37 C38 6.2(7) . . . . ?
F7 C36 C37 C38 127.6(5) . . . . ?
F9 C36 C37 C38 -113.2(5) . . . . ?
O7 C37 C38 C39 -1.4(8) . . . . ?
C36 C37 C38 C39 178.1(4) . . . . ?
Dy1 O8 C39 C38 2.7(7) . . . . ?
Dy1 O8 C39 C40 -175.9(3) . . . . ?
C37 C38 C39 O8 1.7(8) . . . . ?
C37 C38 C39 C40 -179.8(4) . . . . ?
O8 C39 C40 F12 -55.7(5) . . . . ?
C38 C39 C40 F12 125.5(5) . . . . ?
O8 C39 C40 F10 64.4(5) . . . . ?
C38 C39 C40 F10 -114.4(5) . . . . ?
O8 C39 C40 F11 -176.3(4) . . . . ?
C38 C39 C40 F11 4.9(6) . . . . ?
Dy1 O9 C42 C43 -16.1(8) . . . . ?
Dy1 O9 C42 C41 162.2(3) . . . . ?
F13 C41 C42 O9 41.4(6) . . . . ?
F14 C41 C42 O9 -78.0(5) . . . . ?
F15 C41 C42 O9 162.7(4) . . . . ?
F13 C41 C42 C43 -140.0(5) . . . . ?
F14 C41 C42 C43 100.5(5) . . . . ?
F15 C41 C42 C43 -18.8(7) . . . . ?
O9 C42 C43 C44 2.5(9) . . . . ?
C41 C42 C43 C44 -175.8(5) . . . . ?
Dy1 O10 C44 C43 11.0(8) . . . . ?
Dy1 O10 C44 C45 -166.8(3) . . . . ?
C42 C43 C44 O10 -0.2(9) . . . . ?
C42 C43 C44 C45 177.7(5) . . . . ?
O10 C44 C45 F18' -29.6(12) . . . . ?
C43 C44 C45 F18' 152.3(11) . . . . ?
O10 C44 C45 F16 -176.8(13) . . . . ?
C43 C44 C45 F16 5.0(14) . . . . ?
O10 C44 C45 F17' 92.5(10) . . . . ?
C43 C44 C45 F17' -85.7(10) . . . . ?
O10 C44 C45 F17 59.9(14) . . . . ?
C43 C44 C45 F17 -118.2(14) . . . . ?
O10 C44 C45 F18 -54.7(11) . . . . ?
C43 C44 C45 F18 127.2(11) . . . . ?
O10 C44 C45 F16' -151.1(9) . . . . ?
C43 C44 C45 F16' 30.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        72.72
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.141
