# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sqd
_audit_block_doi                 10.5517/cc14hr7m
_database_code_depnum_ccdc_archive 'CCDC 1057820'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 Dy2 F36 N5 O16'
_chemical_formula_weight         1841.66

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'
Dy Dy -0.1892 4.4098 '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                   25.805(5)
_cell_length_b                   24.464(5)
_cell_length_c                   23.177(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.81(3)
_cell_angle_gamma                90.00
_cell_volume                     12567(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17088
_cell_measurement_theta_min      1.6648
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7080
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49559
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11083
_reflns_number_gt                9011
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+146.5271P] 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       0.00059(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11083
_refine_ls_number_parameters     898
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.167203(17) 0.278783(15) 0.16292(2) 0.02017(15) Uani 1 1 d . . .
Dy2 Dy 0.197889(18) -0.008914(15) 0.254517(19) 0.02023(15) Uani 1 1 d . . .
F1 F -0.0095(3) 0.2473(3) -0.0567(3) 0.066(2) Uani 1 1 d U . .
F2 F 0.0396(4) 0.1780(3) -0.0556(4) 0.076(2) Uani 1 1 d U . .
F3 F 0.0271(4) 0.2450(4) -0.1217(3) 0.079(2) Uani 1 1 d U . .
F4 F 0.2738(4) 0.3051(4) 0.0232(5) 0.090(3) Uani 1 1 d U . .
F5 F 0.1975(5) 0.3539(5) -0.0503(5) 0.122(4) Uani 1 1 d U . .
F6 F 0.2540(3) 0.3812(3) 0.0498(4) 0.063(2) Uani 1 1 d U . .
F7 F 0.0414(4) 0.4180(3) -0.0156(4) 0.080(2) Uani 1 1 d U . .
F8 F 0.0858(3) 0.4661(3) 0.0733(4) 0.070(2) Uani 1 1 d U . .
F9 F -0.0084(4) 0.4476(3) 0.0274(5) 0.089(3) Uani 1 1 d U . .
F10 F -0.0716(5) 0.2761(5) 0.0878(7) 0.128(4) Uani 1 1 d U . .
F11 F -0.0080(4) 0.2424(4) 0.1835(5) 0.077(2) Uani 1 1 d U . .
F12 F -0.0335(6) 0.3245(5) 0.1783(8) 0.137(4) Uani 1 1 d U . .
F13 F 0.1768(3) 0.4402(3) 0.3155(4) 0.0575(18) Uani 1 1 d U . .
F14 F 0.0850(4) 0.4138(4) 0.2581(5) 0.088(3) Uani 1 1 d U . .
F15 F 0.1375(4) 0.3960(3) 0.3631(4) 0.074(2) Uani 1 1 d U . .
F16 F 0.1948(5) 0.2119(4) 0.4125(4) 0.084(3) Uani 1 1 d U . .
F17 F 0.1953(5) 0.1596(3) 0.3401(4) 0.088(3) Uani 1 1 d U . .
F18 F 0.2741(5) 0.2026(4) 0.4048(5) 0.105(3) Uani 1 1 d U . .
F19 F 0.1563(5) 0.0931(3) 0.0615(4) 0.087(3) Uani 1 1 d U . .
F20 F 0.2494(5) 0.0776(4) 0.0961(4) 0.105(3) Uani 1 1 d U . .
F21 F 0.1811(3) 0.0408(2) 0.0057(3) 0.0400(14) Uani 1 1 d U . .
F22 F 0.1372(5) -0.1444(3) 0.0239(4) 0.084(3) Uani 1 1 d U . .
F23 F 0.1878(3) -0.1810(2) 0.1208(3) 0.0510(16) Uani 1 1 d U . .
F24 F 0.0991(3) -0.1554(3) 0.0847(4) 0.074(2) Uani 1 1 d U . .
F25 F 0.0912(4) -0.1336(3) 0.3411(4) 0.063(2) Uani 1 1 d U . .
F26 F 0.0574(3) -0.1887(3) 0.2572(4) 0.062(2) Uani 1 1 d U . .
F27 F 0.1520(2) -0.1829(2) 0.3278(3) 0.0359(13) Uani 1 1 d U . .
F28 F -0.0521(2) -0.0602(3) 0.0851(3) 0.0464(15) Uani 1 1 d U . .
F29 F 0.0004(3) -0.0607(3) 0.0371(3) 0.0449(15) Uani 1 1 d U . .
F30 F -0.0129(3) 0.0147(2) 0.0763(3) 0.0359(13) Uani 1 1 d U . .
F31 F 0.0707(3) 0.1130(3) 0.2970(4) 0.064(2) Uani 1 1 d U . .
F32 F 0.1005(4) 0.0951(4) 0.3997(4) 0.082(3) Uani 1 1 d U . .
F33 F 0.0446(3) 0.0377(3) 0.3216(4) 0.066(2) Uani 1 1 d U . .
F34 F 0.3413(4) 0.0540(4) 0.4916(4) 0.091(3) Uani 1 1 d U . .
F35 F 0.3394(5) -0.0313(4) 0.4989(4) 0.098(3) Uani 1 1 d U . .
F36 F 0.2966(4) 0.0184(4) 0.5374(4) 0.090(3) Uani 1 1 d U . .
O7 O 0.1025(3) 0.2482(2) 0.0533(3) 0.0271(14) Uani 1 1 d . . .
O8 O 0.2070(3) 0.3071(3) 0.0946(3) 0.0286(14) Uani 1 1 d . . .
O3 O 0.1139(3) 0.3581(3) 0.1034(3) 0.0350(16) Uani 1 1 d . . .
O4 O 0.0745(3) 0.2761(3) 0.1592(4) 0.0329(15) Uani 1 1 d . . .
O5 O 0.1660(3) 0.3508(2) 0.2390(3) 0.0272(14) Uani 1 1 d . . .
O6 O 0.2051(3) 0.2437(2) 0.2717(3) 0.0245(13) Uani 1 1 d . . .
O1 O 0.2460(3) 0.2169(2) 0.1776(3) 0.0208(12) Uani 1 1 d . . .
O2 O 0.2691(3) 0.0648(2) 0.3057(3) 0.0270(14) Uani 1 1 d . . .
O9 O 0.2193(3) 0.0201(3) 0.1716(3) 0.0279(14) Uani 1 1 d . . .
O10 O 0.1910(3) -0.0861(2) 0.1817(3) 0.0217(12) Uani 1 1 d . . .
O11 O 0.1592(3) -0.0870(2) 0.2806(3) 0.0249(13) Uani 1 1 d . . .
O12 O 0.0970(3) -0.0183(2) 0.1651(3) 0.0235(13) Uani 1 1 d . . .
O13 O 0.1366(3) 0.0276(3) 0.2930(3) 0.0291(14) Uani 1 1 d . . .
O14 O 0.2529(3) -0.0121(3) 0.3738(3) 0.0332(16) Uani 1 1 d . . .
O15 O 0.2603(3) 0.3279(2) 0.2217(3) 0.0256(13) Uani 1 1 d . . .
H15A H 0.2598 0.3486 0.1920 0.031 Uiso 1 1 d R . .
H15B H 0.2748 0.3472 0.2560 0.031 Uiso 1 1 d R . .
O16 O 0.2926(3) -0.0549(2) 0.3000(3) 0.0310(15) Uani 1 1 d . . .
H16D H 0.3045 -0.0383 0.2788 0.037 Uiso 1 1 d R . .
H16E H 0.3172 -0.0763 0.3296 0.037 Uiso 1 1 d R . .
N1 N 0.2708(3) 0.1786(3) 0.2195(4) 0.0230(15) Uani 1 1 d . . .
N2 N 0.2815(3) 0.1054(3) 0.2803(4) 0.0234(16) Uani 1 1 d . . .
N3 N 0.1523(3) 0.0867(3) 0.2010(3) 0.0236(16) Uani 1 1 d . . .
N4 N 0.0932(3) 0.0957(3) 0.1592(4) 0.0266(16) Uani 1 1 d . . .
H4 H 0.0646 0.0714 0.1490 0.032 Uiso 1 1 calc R . .
N5 N 0.1363(3) 0.1731(3) 0.1607(3) 0.0242(16) Uani 1 1 d . . .
C1 C 0.0371(5) 0.2333(6) -0.0610(6) 0.052(3) Uani 1 1 d . . .
C2 C 0.0956(4) 0.2575(4) -0.0028(5) 0.030(2) Uani 1 1 d . . .
C3 C 0.1332(5) 0.2862(4) -0.0184(5) 0.041(3) Uani 1 1 d . . .
H3 H 0.1226 0.2906 -0.0639 0.049 Uiso 1 1 calc R . .
C4 C 0.1859(5) 0.3084(4) 0.0323(5) 0.037(2) Uani 1 1 d . . .
C5 C 0.2275(7) 0.3374(6) 0.0121(6) 0.066(4) Uani 1 1 d . . .
C6 C 0.0441(5) 0.4271(5) 0.0416(7) 0.061(4) Uani 1 1 d . . .
C7 C 0.0611(5) 0.3749(4) 0.0845(6) 0.041(3) Uani 1 1 d . . .
C8 C 0.0179(5) 0.3532(5) 0.0953(7) 0.056(3) Uani 1 1 d . . .
H8 H -0.0203 0.3706 0.0762 0.067 Uiso 1 1 calc R . .
C9 C 0.0291(5) 0.3053(4) 0.1343(7) 0.045(3) Uani 1 1 d . . .
C10 C -0.0214(6) 0.2852(6) 0.1494(11) 0.082(6) Uani 1 1 d . . .
C11 C 0.1403(6) 0.3990(4) 0.3070(6) 0.045(3) Uani 1 1 d . . .
C12 C 0.1608(4) 0.3461(4) 0.2896(5) 0.033(2) Uani 1 1 d . . .
C13 C 0.1711(5) 0.3004(4) 0.3291(5) 0.035(2) Uani 1 1 d . . .
H13 H 0.1623 0.3015 0.3641 0.042 Uiso 1 1 calc R . .
C14 C 0.1943(4) 0.2529(4) 0.3180(5) 0.031(2) Uani 1 1 d . . .
C15 C 0.2132(6) 0.2067(5) 0.3695(6) 0.045(3) Uani 1 1 d . . .
C16 C 0.3655(5) 0.1752(5) 0.2177(6) 0.048(3) Uani 1 1 d . . .
H16A H 0.3531 0.1425 0.1893 0.072 Uiso 1 1 calc R . .
H16B H 0.4096 0.1763 0.2455 0.072 Uiso 1 1 calc R . .
H16C H 0.3510 0.2079 0.1892 0.072 Uiso 1 1 calc R . .
C17 C 0.3382(4) 0.1736(3) 0.2633(5) 0.027(2) Uani 1 1 d . . .
C18 C 0.3578(5) 0.2231(4) 0.3105(5) 0.039(2) Uani 1 1 d . . .
H18A H 0.3458 0.2568 0.2839 0.058 Uiso 1 1 calc R . .
H18B H 0.4018 0.2226 0.3403 0.058 Uiso 1 1 calc R . .
H18C H 0.3385 0.2215 0.3374 0.058 Uiso 1 1 calc R . .
C19 C 0.3841(5) 0.1169(5) 0.3742(6) 0.053(3) Uani 1 1 d . . .
H19A H 0.3719 0.1470 0.3926 0.080 Uiso 1 1 calc R . .
H19B H 0.4266 0.1214 0.3877 0.080 Uiso 1 1 calc R . .
H19C H 0.3789 0.0821 0.3915 0.080 Uiso 1 1 calc R . .
C20 C 0.3459(4) 0.1173(4) 0.2992(5) 0.032(2) Uani 1 1 d . . .
C21 C 0.3632(5) 0.0693(4) 0.2696(7) 0.047(3) Uani 1 1 d . . .
H21A H 0.3647 0.0355 0.2932 0.071 Uiso 1 1 calc R . .
H21B H 0.4028 0.0762 0.2750 0.071 Uiso 1 1 calc R . .
H21C H 0.3330 0.0655 0.2218 0.071 Uiso 1 1 calc R . .
C22 C 0.2410(4) 0.1396(3) 0.2335(4) 0.0198(17) Uani 1 1 d . . .
C23 C 0.1763(4) 0.1339(3) 0.1991(4) 0.0194(17) Uani 1 1 d . . .
C24 C 0.0837(4) 0.1466(4) 0.1354(4) 0.0253(19) Uani 1 1 d . . .
C25 C 0.0206(4) 0.1658(4) 0.0845(5) 0.039(2) Uani 1 1 d . . .
H25A H -0.0024 0.1716 0.1070 0.059 Uiso 1 1 calc R . .
H25B H 0.0004 0.1380 0.0494 0.059 Uiso 1 1 calc R . .
H25C H 0.0229 0.2002 0.0642 0.059 Uiso 1 1 calc R . .
C26 C 0.1959(6) 0.0541(4) 0.0668(5) 0.044(3) Uani 1 1 d . . .
C27 C 0.1962(4) 0.0077(4) 0.1113(5) 0.029(2) Uani 1 1 d . . .
C28 C 0.1716(4) -0.0423(4) 0.0810(5) 0.028(2) Uani 1 1 d . . .
H28 H 0.1541 -0.0465 0.0339 0.034 Uiso 1 1 calc R . .
C29 C 0.1727(4) -0.0859(4) 0.1195(4) 0.0252(19) Uani 1 1 d . . .
C30 C 0.1493(5) -0.1413(4) 0.0852(5) 0.034(2) Uani 1 1 d . . .
C31 C 0.1016(5) -0.1531(4) 0.2952(5) 0.034(2) Uani 1 1 d . . .
C32 C 0.1072(4) -0.1073(3) 0.2546(4) 0.0238(18) Uani 1 1 d . . .
C33 C 0.0559(4) -0.0925(4) 0.1955(5) 0.028(2) Uani 1 1 d . . .
H33 H 0.0197 -0.1122 0.1818 0.034 Uiso 1 1 calc R . .
C34 C 0.0549(4) -0.0500(3) 0.1550(4) 0.0231(18) Uani 1 1 d . . .
C35 C -0.0043(4) -0.0392(4) 0.0877(5) 0.031(2) Uani 1 1 d . . .
C36 C 0.0904(6) 0.0735(5) 0.3420(6) 0.051(3) Uani 1 1 d . . .
C37 C 0.1463(5) 0.0454(4) 0.3482(5) 0.032(2) Uani 1 1 d . . .
C38 C 0.1982(5) 0.0423(4) 0.4097(5) 0.039(2) Uani 1 1 d . . .
H38 H 0.2003 0.0600 0.4473 0.047 Uiso 1 1 calc R . .
C39 C 0.2481(5) 0.0134(4) 0.4177(5) 0.040(3) Uani 1 1 d . . .
C40 C 0.3077(6) 0.0138(6) 0.4876(6) 0.058(4) Uani 1 1 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 O7 2.337(6) . ?
Dy1 O4 2.350(6) . ?
Dy1 O6 2.351(6) . ?
Dy1 O3 2.369(6) . ?
Dy1 O8 2.390(6) . ?
Dy1 O15 2.392(6) . ?
Dy1 O1 2.416(5) . ?
Dy1 O5 2.503(6) . ?
Dy1 N5 2.698(7) . ?
Dy2 O13 2.353(6) . ?
Dy2 O9 2.364(6) . ?
Dy2 O12 2.366(6) . ?
Dy2 O11 2.372(6) . ?
Dy2 O14 2.376(6) . ?
Dy2 O16 2.390(6) . ?
Dy2 O2 2.408(6) . ?
Dy2 O10 2.478(5) . ?
Dy2 N3 2.625(7) . ?
F1 C1 1.303(14) . ?
F2 C1 1.357(16) . ?
F3 C1 1.326(13) . ?
F4 C5 1.342(18) . ?
F5 C5 1.307(15) . ?
F6 C5 1.328(15) . ?
F7 C6 1.309(17) . ?
F8 C6 1.340(13) . ?
F9 C6 1.319(15) . ?
F10 C10 1.37(2) . ?
F11 C10 1.249(18) . ?
F12 C10 1.298(18) . ?
F13 C11 1.323(13) . ?
F14 C11 1.339(14) . ?
F15 C11 1.343(13) . ?
F16 C15 1.311(12) . ?
F17 C15 1.298(14) . ?
F18 C15 1.354(15) . ?
F19 C26 1.356(14) . ?
F20 C26 1.318(14) . ?
F21 C26 1.305(11) . ?
F22 C30 1.290(11) . ?
F23 C30 1.330(11) . ?
F24 C30 1.335(12) . ?
F25 C31 1.315(12) . ?
F26 C31 1.343(12) . ?
F27 C31 1.337(11) . ?
F28 C35 1.310(11) . ?
F29 C35 1.347(11) . ?
F30 C35 1.340(11) . ?
F31 C36 1.319(14) . ?
F32 C36 1.333(13) . ?
F33 C36 1.347(14) . ?
F34 C40 1.283(15) . ?
F35 C40 1.317(17) . ?
F36 C40 1.329(15) . ?
O7 C2 1.239(11) . ?
O8 C4 1.255(11) . ?
O3 C7 1.268(12) . ?
O4 C9 1.236(12) . ?
O5 C12 1.252(11) . ?
O6 C14 1.260(11) . ?
O1 N1 1.262(9) . ?
O2 N2 1.279(9) . ?
O9 C27 1.245(11) . ?
O10 C29 1.265(10) . ?
O11 C32 1.259(10) . ?
O12 C34 1.256(10) . ?
O13 C37 1.250(11) . ?
O14 C39 1.253(13) . ?
O15 H15A 0.8502 . ?
O15 H15B 0.8313 . ?
O16 H16D 0.8093 . ?
O16 H16E 0.8381 . ?
N1 C22 1.365(11) . ?
N1 C17 1.505(11) . ?
N2 C22 1.344(11) . ?
N2 C20 1.513(12) . ?
N3 C23 1.323(11) . ?
N3 N4 1.342(10) . ?
N4 C24 1.332(11) . ?
N4 H4 0.8800 . ?
N5 C24 1.337(11) . ?
N5 C23 1.355(10) . ?
C1 C2 1.537(14) . ?
C2 C3 1.390(14) . ?
C3 C4 1.374(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.546(15) . ?
C6 C7 1.538(16) . ?
C7 C8 1.369(17) . ?
C8 C9 1.416(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.592(17) . ?
C11 C12 1.527(14) . ?
C12 C13 1.381(14) . ?
C13 C14 1.391(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.530(14) . ?
C16 C17 1.540(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.535(13) . ?
C17 C20 1.569(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.496(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.537(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.442(12) . ?
C24 C25 1.516(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.531(13) . ?
C27 C28 1.391(13) . ?
C28 C29 1.381(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.532(12) . ?
C31 C32 1.516(13) . ?
C32 C33 1.379(13) . ?
C33 C34 1.392(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.547(12) . ?
C36 C37 1.537(16) . ?
C37 C38 1.369(15) . ?
C38 C39 1.395(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.560(16) . ?

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
O7 Dy1 O4 78.7(2) . . ?
O7 Dy1 O6 136.3(2) . . ?
O4 Dy1 O6 83.4(2) . . ?
O7 Dy1 O3 75.5(2) . . ?
O4 Dy1 O3 74.1(2) . . ?
O6 Dy1 O3 136.3(2) . . ?
O7 Dy1 O8 71.4(2) . . ?
O4 Dy1 O8 139.4(2) . . ?
O6 Dy1 O8 137.1(2) . . ?
O3 Dy1 O8 72.2(2) . . ?
O7 Dy1 O15 136.9(2) . . ?
O4 Dy1 O15 137.9(2) . . ?
O6 Dy1 O15 80.1(2) . . ?
O3 Dy1 O15 92.0(2) . . ?
O8 Dy1 O15 65.4(2) . . ?
O7 Dy1 O1 91.9(2) . . ?
O4 Dy1 O1 139.0(2) . . ?
O6 Dy1 O1 76.22(19) . . ?
O3 Dy1 O1 142.3(2) . . ?
O8 Dy1 O1 70.0(2) . . ?
O15 Dy1 O1 73.0(2) . . ?
O7 Dy1 O5 137.0(2) . . ?
O4 Dy1 O5 70.5(2) . . ?
O6 Dy1 O5 69.5(2) . . ?
O3 Dy1 O5 67.8(2) . . ?
O8 Dy1 O5 115.3(2) . . ?
O15 Dy1 O5 67.46(19) . . ?
O1 Dy1 O5 130.9(2) . . ?
O7 Dy1 N5 68.5(2) . . ?
O4 Dy1 N5 71.7(2) . . ?
O6 Dy1 N5 68.1(2) . . ?
O3 Dy1 N5 134.1(2) . . ?
O8 Dy1 N5 119.3(2) . . ?
O15 Dy1 N5 133.9(2) . . ?
O1 Dy1 N5 67.8(2) . . ?
O5 Dy1 N5 125.2(2) . . ?
O13 Dy2 O9 132.5(2) . . ?
O13 Dy2 O12 73.6(2) . . ?
O9 Dy2 O12 85.9(2) . . ?
O13 Dy2 O11 75.9(2) . . ?
O9 Dy2 O11 138.9(2) . . ?
O12 Dy2 O11 74.2(2) . . ?
O13 Dy2 O14 71.9(2) . . ?
O9 Dy2 O14 134.9(2) . . ?
O12 Dy2 O14 138.6(2) . . ?
O11 Dy2 O14 75.9(2) . . ?
O13 Dy2 O16 138.2(2) . . ?
O9 Dy2 O16 83.5(2) . . ?
O12 Dy2 O16 139.3(2) . . ?
O11 Dy2 O16 88.7(2) . . ?
O14 Dy2 O16 66.7(2) . . ?
O13 Dy2 O2 91.2(2) . . ?
O9 Dy2 O2 74.8(2) . . ?
O12 Dy2 O2 136.4(2) . . ?
O11 Dy2 O2 142.3(2) . . ?
O14 Dy2 O2 66.4(2) . . ?
O16 Dy2 O2 77.6(2) . . ?
O13 Dy2 O10 136.0(2) . . ?
O9 Dy2 O10 68.9(2) . . ?
O12 Dy2 O10 70.5(2) . . ?
O11 Dy2 O10 70.58(19) . . ?
O14 Dy2 O10 124.0(2) . . ?
O16 Dy2 O10 69.0(2) . . ?
O2 Dy2 O10 132.6(2) . . ?
O13 Dy2 N3 67.4(2) . . ?
O9 Dy2 N3 65.4(2) . . ?
O12 Dy2 N3 69.3(2) . . ?
O11 Dy2 N3 133.8(2) . . ?
O14 Dy2 N3 115.8(2) . . ?
O16 Dy2 N3 137.5(2) . . ?
O2 Dy2 N3 67.1(2) . . ?
O10 Dy2 N3 119.9(2) . . ?
C2 O7 Dy1 136.2(6) . . ?
C4 O8 Dy1 133.6(6) . . ?
C7 O3 Dy1 131.8(7) . . ?
C9 O4 Dy1 134.8(7) . . ?
C12 O5 Dy1 129.9(6) . . ?
C14 O6 Dy1 134.2(6) . . ?
N1 O1 Dy1 129.2(5) . . ?
N2 O2 Dy2 131.6(5) . . ?
C27 O9 Dy2 131.4(6) . . ?
C29 O10 Dy2 128.8(5) . . ?
C32 O11 Dy2 132.9(6) . . ?
C34 O12 Dy2 133.0(5) . . ?
C37 O13 Dy2 134.3(7) . . ?
C39 O14 Dy2 132.9(7) . . ?
Dy1 O15 H15A 104.2 . . ?
Dy1 O15 H15B 131.1 . . ?
H15A O15 H15B 104.5 . . ?
Dy2 O16 H16D 96.6 . . ?
Dy2 O16 H16E 146.1 . . ?
H16D O16 H16E 116.6 . . ?
O1 N1 C22 125.2(7) . . ?
O1 N1 C17 122.3(7) . . ?
C22 N1 C17 112.4(7) . . ?
O2 N2 C22 125.4(7) . . ?
O2 N2 C20 120.9(7) . . ?
C22 N2 C20 113.6(7) . . ?
C23 N3 N4 102.1(7) . . ?
C23 N3 Dy2 133.6(6) . . ?
N4 N3 Dy2 123.9(5) . . ?
C24 N4 N3 110.7(7) . . ?
C24 N4 H4 124.7 . . ?
N3 N4 H4 124.7 . . ?
C24 N5 C23 101.8(7) . . ?
C24 N5 Dy1 134.1(6) . . ?
C23 N5 Dy1 123.2(5) . . ?
F1 C1 F3 109.9(11) . . ?
F1 C1 F2 104.9(10) . . ?
F3 C1 F2 106.8(11) . . ?
F1 C1 C2 111.2(10) . . ?
F3 C1 C2 114.6(10) . . ?
F2 C1 C2 109.0(10) . . ?
O7 C2 C3 128.4(9) . . ?
O7 C2 C1 113.5(9) . . ?
C3 C2 C1 118.1(9) . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O8 C4 C3 129.0(9) . . ?
O8 C4 C5 113.6(9) . . ?
C3 C4 C5 117.3(9) . . ?
F5 C5 F6 107.0(12) . . ?
F5 C5 F4 111.0(12) . . ?
F6 C5 F4 104.0(11) . . ?
F5 C5 C4 111.5(11) . . ?
F6 C5 C4 112.0(10) . . ?
F4 C5 C4 111.0(11) . . ?
F7 C6 F9 107.3(11) . . ?
F7 C6 F8 106.8(12) . . ?
F9 C6 F8 107.4(10) . . ?
F7 C6 C7 111.3(10) . . ?
F9 C6 C7 113.1(12) . . ?
F8 C6 C7 110.7(9) . . ?
O3 C7 C8 130.1(10) . . ?
O3 C7 C6 113.1(10) . . ?
C8 C7 C6 116.8(10) . . ?
C7 C8 C9 121.2(10) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
O4 C9 C8 127.7(10) . . ?
O4 C9 C10 113.9(11) . . ?
C8 C9 C10 118.3(11) . . ?
F11 C10 F12 111.0(18) . . ?
F11 C10 F10 109.4(13) . . ?
F12 C10 F10 108.0(13) . . ?
F11 C10 C9 113.9(11) . . ?
F12 C10 C9 108.9(12) . . ?
F10 C10 C9 105.4(15) . . ?
F13 C11 F14 106.8(10) . . ?
F13 C11 F15 106.6(9) . . ?
F14 C11 F15 105.6(10) . . ?
F13 C11 C12 111.6(9) . . ?
F14 C11 C12 111.6(9) . . ?
F15 C11 C12 114.1(9) . . ?
O5 C12 C13 128.1(9) . . ?
O5 C12 C11 112.8(9) . . ?
C13 C12 C11 119.1(9) . . ?
C12 C13 C14 120.7(9) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O6 C14 C13 127.5(9) . . ?
O6 C14 C15 114.4(8) . . ?
C13 C14 C15 118.0(8) . . ?
F17 C15 F16 108.4(10) . . ?
F17 C15 F18 104.1(11) . . ?
F16 C15 F18 107.9(11) . . ?
F17 C15 C14 111.1(9) . . ?
F16 C15 C14 115.3(9) . . ?
F18 C15 C14 109.5(9) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 105.1(7) . . ?
N1 C17 C16 108.2(8) . . ?
C18 C17 C16 111.6(8) . . ?
N1 C17 C20 102.6(6) . . ?
C18 C17 C20 114.1(8) . . ?
C16 C17 C20 114.2(8) . . ?
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 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 N2 108.0(8) . . ?
C19 C20 C21 110.2(9) . . ?
N2 C20 C21 104.5(7) . . ?
C19 C20 C17 116.8(8) . . ?
N2 C20 C17 101.1(7) . . ?
C21 C20 C17 114.8(9) . . ?
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 . . ?
N2 C22 N1 109.0(7) . . ?
N2 C22 C23 126.0(7) . . ?
N1 C22 C23 124.8(7) . . ?
N3 C23 N5 115.4(8) . . ?
N3 C23 C22 119.7(7) . . ?
N5 C23 C22 124.8(7) . . ?
N4 C24 N5 110.0(7) . . ?
N4 C24 C25 120.5(8) . . ?
N5 C24 C25 129.4(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F21 C26 F20 108.4(9) . . ?
F21 C26 F19 106.8(9) . . ?
F20 C26 F19 106.3(10) . . ?
F21 C26 C27 116.3(9) . . ?
F20 C26 C27 109.5(9) . . ?
F19 C26 C27 109.0(8) . . ?
O9 C27 C28 127.9(9) . . ?
O9 C27 C26 114.2(9) . . ?
C28 C27 C26 118.0(8) . . ?
C29 C28 C27 119.9(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
O10 C29 C28 127.7(8) . . ?
O10 C29 C30 114.0(8) . . ?
C28 C29 C30 118.3(8) . . ?
F22 C30 F23 108.9(9) . . ?
F22 C30 F24 106.8(9) . . ?
F23 C30 F24 103.2(8) . . ?
F22 C30 C29 115.7(8) . . ?
F23 C30 C29 110.7(8) . . ?
F24 C30 C29 110.8(8) . . ?
F25 C31 F27 106.5(8) . . ?
F25 C31 F26 108.0(8) . . ?
F27 C31 F26 105.8(8) . . ?
F25 C31 C32 110.9(8) . . ?
F27 C31 C32 112.3(8) . . ?
F26 C31 C32 113.0(8) . . ?
O11 C32 C33 128.1(8) . . ?
O11 C32 C31 114.3(8) . . ?
C33 C32 C31 117.6(8) . . ?
C32 C33 C34 123.0(8) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
O12 C34 C33 128.3(8) . . ?
O12 C34 C35 113.3(7) . . ?
C33 C34 C35 118.4(8) . . ?
F28 C35 F30 108.6(8) . . ?
F28 C35 F29 108.0(8) . . ?
F30 C35 F29 107.0(7) . . ?
F28 C35 C34 113.6(8) . . ?
F30 C35 C34 110.2(7) . . ?
F29 C35 C34 109.1(8) . . ?
F31 C36 F32 107.5(10) . . ?
F31 C36 F33 106.5(11) . . ?
F32 C36 F33 107.1(9) . . ?
F31 C36 C37 111.4(9) . . ?
F32 C36 C37 113.1(10) . . ?
F33 C36 C37 110.8(9) . . ?
O13 C37 C38 128.5(10) . . ?
O13 C37 C36 111.9(9) . . ?
C38 C37 C36 119.5(9) . . ?
C37 C38 C39 120.7(9) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
O14 C39 C38 127.7(10) . . ?
O14 C39 C40 113.0(11) . . ?
C38 C39 C40 119.2(10) . . ?
F34 C40 F35 107.4(13) . . ?
F34 C40 F36 108.1(11) . . ?
F35 C40 F36 106.6(12) . . ?
F34 C40 C39 110.5(10) . . ?
F35 C40 C39 112.5(10) . . ?
F36 C40 C39 111.4(12) . . ?

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
O4 Dy1 O7 C2 138.8(9) . . . . ?
O6 Dy1 O7 C2 -153.4(8) . . . . ?
O3 Dy1 O7 C2 62.5(9) . . . . ?
O8 Dy1 O7 C2 -13.2(8) . . . . ?
O15 Dy1 O7 C2 -14.5(10) . . . . ?
O1 Dy1 O7 C2 -81.4(9) . . . . ?
O5 Dy1 O7 C2 94.3(9) . . . . ?
N5 Dy1 O7 C2 -146.6(9) . . . . ?
O7 Dy1 O8 C4 12.4(9) . . . . ?
O4 Dy1 O8 C4 -32.5(10) . . . . ?
O6 Dy1 O8 C4 151.8(8) . . . . ?
O3 Dy1 O8 C4 -67.9(9) . . . . ?
O15 Dy1 O8 C4 -168.6(9) . . . . ?
O1 Dy1 O8 C4 111.6(9) . . . . ?
O5 Dy1 O8 C4 -121.6(9) . . . . ?
N5 Dy1 O8 C4 63.2(9) . . . . ?
O7 Dy1 O3 C7 78.2(9) . . . . ?
O4 Dy1 O3 C7 -4.0(9) . . . . ?
O6 Dy1 O3 C7 -66.0(10) . . . . ?
O8 Dy1 O3 C7 153.0(9) . . . . ?
O15 Dy1 O3 C7 -143.6(9) . . . . ?
O1 Dy1 O3 C7 152.1(8) . . . . ?
O5 Dy1 O3 C7 -79.0(9) . . . . ?
N5 Dy1 O3 C7 39.2(10) . . . . ?
O7 Dy1 O4 C9 -76.4(10) . . . . ?
O6 Dy1 O4 C9 143.6(10) . . . . ?
O3 Dy1 O4 C9 1.6(10) . . . . ?
O8 Dy1 O4 C9 -33.4(11) . . . . ?
O15 Dy1 O4 C9 76.3(11) . . . . ?
O1 Dy1 O4 C9 -156.2(9) . . . . ?
O5 Dy1 O4 C9 73.1(10) . . . . ?
N5 Dy1 O4 C9 -147.3(10) . . . . ?
O7 Dy1 O5 C12 107.9(8) . . . . ?
O4 Dy1 O5 C12 61.1(8) . . . . ?
O6 Dy1 O5 C12 -29.1(8) . . . . ?
O3 Dy1 O5 C12 141.4(8) . . . . ?
O8 Dy1 O5 C12 -162.6(8) . . . . ?
O15 Dy1 O5 C12 -116.5(8) . . . . ?
O1 Dy1 O5 C12 -77.7(8) . . . . ?
N5 Dy1 O5 C12 12.2(9) . . . . ?
O7 Dy1 O6 C14 -105.6(8) . . . . ?
O4 Dy1 O6 C14 -39.5(8) . . . . ?
O3 Dy1 O6 C14 19.2(9) . . . . ?
O8 Dy1 O6 C14 137.6(7) . . . . ?
O15 Dy1 O6 C14 101.6(8) . . . . ?
O1 Dy1 O6 C14 176.3(8) . . . . ?
O5 Dy1 O6 C14 32.1(8) . . . . ?
N5 Dy1 O6 C14 -112.4(8) . . . . ?
O7 Dy1 O1 N1 -119.1(6) . . . . ?
O4 Dy1 O1 N1 -44.1(8) . . . . ?
O6 Dy1 O1 N1 18.4(6) . . . . ?
O3 Dy1 O1 N1 172.3(6) . . . . ?
O8 Dy1 O1 N1 171.5(7) . . . . ?
O15 Dy1 O1 N1 102.0(6) . . . . ?
O5 Dy1 O1 N1 64.8(7) . . . . ?
N5 Dy1 O1 N1 -53.3(6) . . . . ?
O13 Dy2 O2 N2 -109.0(7) . . . . ?
O9 Dy2 O2 N2 25.1(7) . . . . ?
O12 Dy2 O2 N2 -41.8(8) . . . . ?
O11 Dy2 O2 N2 -177.2(6) . . . . ?
O14 Dy2 O2 N2 -178.6(8) . . . . ?
O16 Dy2 O2 N2 111.6(7) . . . . ?
O10 Dy2 O2 N2 66.1(8) . . . . ?
N3 Dy2 O2 N2 -44.2(7) . . . . ?
O13 Dy2 O9 C27 -94.4(8) . . . . ?
O12 Dy2 O9 C27 -31.2(8) . . . . ?
O11 Dy2 O9 C27 29.0(9) . . . . ?
O14 Dy2 O9 C27 157.1(7) . . . . ?
O16 Dy2 O9 C27 109.5(8) . . . . ?
O2 Dy2 O9 C27 -171.6(8) . . . . ?
O10 Dy2 O9 C27 39.5(8) . . . . ?
N3 Dy2 O9 C27 -100.3(8) . . . . ?
O13 Dy2 O10 C29 94.9(7) . . . . ?
O9 Dy2 O10 C29 -35.2(7) . . . . ?
O12 Dy2 O10 C29 57.9(7) . . . . ?
O11 Dy2 O10 C29 137.5(7) . . . . ?
O14 Dy2 O10 C29 -165.9(7) . . . . ?
O16 Dy2 O10 C29 -126.2(7) . . . . ?
O2 Dy2 O10 C29 -77.9(7) . . . . ?
N3 Dy2 O10 C29 7.4(7) . . . . ?
O13 Dy2 O11 C32 68.3(7) . . . . ?
O9 Dy2 O11 C32 -72.3(8) . . . . ?
O12 Dy2 O11 C32 -8.3(7) . . . . ?
O14 Dy2 O11 C32 142.8(7) . . . . ?
O16 Dy2 O11 C32 -150.9(7) . . . . ?
O2 Dy2 O11 C32 141.5(7) . . . . ?
O10 Dy2 O11 C32 -82.7(7) . . . . ?
N3 Dy2 O11 C32 30.5(8) . . . . ?
O13 Dy2 O12 C34 -74.5(7) . . . . ?
O9 Dy2 O12 C34 148.8(7) . . . . ?
O11 Dy2 O12 C34 5.1(7) . . . . ?
O14 Dy2 O12 C34 -40.1(9) . . . . ?
O16 Dy2 O12 C34 73.7(8) . . . . ?
O2 Dy2 O12 C34 -148.3(7) . . . . ?
O10 Dy2 O12 C34 79.7(7) . . . . ?
N3 Dy2 O12 C34 -146.0(8) . . . . ?
O9 Dy2 O13 C37 -118.0(8) . . . . ?
O12 Dy2 O13 C37 173.9(8) . . . . ?
O11 Dy2 O13 C37 96.5(8) . . . . ?
O14 Dy2 O13 C37 17.0(8) . . . . ?
O16 Dy2 O13 C37 24.9(9) . . . . ?
O2 Dy2 O13 C37 -47.7(8) . . . . ?
O10 Dy2 O13 C37 137.6(7) . . . . ?
N3 Dy2 O13 C37 -112.1(8) . . . . ?
O13 Dy2 O14 C39 -21.0(8) . . . . ?
O9 Dy2 O14 C39 111.7(9) . . . . ?
O12 Dy2 O14 C39 -55.7(9) . . . . ?
O11 Dy2 O14 C39 -100.5(9) . . . . ?
O16 Dy2 O14 C39 164.7(9) . . . . ?
O2 Dy2 O14 C39 78.6(8) . . . . ?
O10 Dy2 O14 C39 -154.8(8) . . . . ?
N3 Dy2 O14 C39 31.6(9) . . . . ?
Dy1 O1 N1 C22 47.4(10) . . . . ?
Dy1 O1 N1 C17 -128.5(7) . . . . ?
Dy2 O2 N2 C22 49.1(11) . . . . ?
Dy2 O2 N2 C20 -127.7(7) . . . . ?
O13 Dy2 N3 C23 123.0(8) . . . . ?
O9 Dy2 N3 C23 -61.8(7) . . . . ?
O12 Dy2 N3 C23 -156.8(8) . . . . ?
O11 Dy2 N3 C23 163.1(7) . . . . ?
O14 Dy2 N3 C23 68.1(8) . . . . ?
O16 Dy2 N3 C23 -14.8(9) . . . . ?
O2 Dy2 N3 C23 21.4(7) . . . . ?
O10 Dy2 N3 C23 -105.8(7) . . . . ?
O13 Dy2 N3 N4 -66.1(6) . . . . ?
O9 Dy2 N3 N4 109.2(7) . . . . ?
O12 Dy2 N3 N4 14.2(6) . . . . ?
O11 Dy2 N3 N4 -25.9(7) . . . . ?
O14 Dy2 N3 N4 -120.9(6) . . . . ?
O16 Dy2 N3 N4 156.1(6) . . . . ?
O2 Dy2 N3 N4 -167.6(7) . . . . ?
O10 Dy2 N3 N4 65.2(7) . . . . ?
C23 N3 N4 C24 -1.2(9) . . . . ?
Dy2 N3 N4 C24 -174.5(6) . . . . ?
O7 Dy1 N5 C24 -55.7(8) . . . . ?
O4 Dy1 N5 C24 29.0(8) . . . . ?
O6 Dy1 N5 C24 119.2(8) . . . . ?
O3 Dy1 N5 C24 -14.8(9) . . . . ?
O8 Dy1 N5 C24 -107.9(8) . . . . ?
O15 Dy1 N5 C24 169.1(7) . . . . ?
O1 Dy1 N5 C24 -157.3(8) . . . . ?
O5 Dy1 N5 C24 77.5(8) . . . . ?
O7 Dy1 N5 C23 136.8(7) . . . . ?
O4 Dy1 N5 C23 -138.4(7) . . . . ?
O6 Dy1 N5 C23 -48.2(6) . . . . ?
O3 Dy1 N5 C23 177.8(5) . . . . ?
O8 Dy1 N5 C23 84.6(6) . . . . ?
O15 Dy1 N5 C23 1.6(7) . . . . ?
O1 Dy1 N5 C23 35.3(6) . . . . ?
O5 Dy1 N5 C23 -90.0(6) . . . . ?
Dy1 O7 C2 C3 10.9(16) . . . . ?
Dy1 O7 C2 C1 -169.0(7) . . . . ?
F1 C1 C2 O7 51.4(14) . . . . ?
F3 C1 C2 O7 176.7(10) . . . . ?
F2 C1 C2 O7 -63.8(12) . . . . ?
F1 C1 C2 C3 -128.5(11) . . . . ?
F3 C1 C2 C3 -3.2(16) . . . . ?
F2 C1 C2 C3 116.3(11) . . . . ?
O7 C2 C3 C4 0.3(18) . . . . ?
C1 C2 C3 C4 -179.9(11) . . . . ?
Dy1 O8 C4 C3 -9.7(18) . . . . ?
Dy1 O8 C4 C5 172.7(8) . . . . ?
C2 C3 C4 O8 -0.5(19) . . . . ?
C2 C3 C4 C5 177.0(11) . . . . ?
O8 C4 C5 F5 -159.0(12) . . . . ?
C3 C4 C5 F5 23.1(19) . . . . ?
O8 C4 C5 F6 -39.1(17) . . . . ?
C3 C4 C5 F6 143.1(12) . . . . ?
O8 C4 C5 F4 76.7(13) . . . . ?
C3 C4 C5 F4 -101.2(12) . . . . ?
Dy1 O3 C7 C8 3.2(18) . . . . ?
Dy1 O3 C7 C6 -175.2(7) . . . . ?
F7 C6 C7 O3 65.4(13) . . . . ?
F9 C6 C7 O3 -173.8(10) . . . . ?
F8 C6 C7 O3 -53.2(15) . . . . ?
F7 C6 C7 C8 -113.3(13) . . . . ?
F9 C6 C7 C8 7.6(16) . . . . ?
F8 C6 C7 C8 128.2(12) . . . . ?
O3 C7 C8 C9 2(2) . . . . ?
C6 C7 C8 C9 -179.8(11) . . . . ?
Dy1 O4 C9 C8 1.9(19) . . . . ?
Dy1 O4 C9 C10 -177.9(9) . . . . ?
C7 C8 C9 O4 -5(2) . . . . ?
C7 C8 C9 C10 175.3(12) . . . . ?
O4 C9 C10 F11 -1(2) . . . . ?
C8 C9 C10 F11 179.3(13) . . . . ?
O4 C9 C10 F12 123.6(14) . . . . ?
C8 C9 C10 F12 -56(2) . . . . ?
O4 C9 C10 F10 -120.7(13) . . . . ?
C8 C9 C10 F10 59.4(15) . . . . ?
Dy1 O5 C12 C13 20.1(15) . . . . ?
Dy1 O5 C12 C11 -159.8(7) . . . . ?
F13 C11 C12 O5 -55.8(13) . . . . ?
F14 C11 C12 O5 63.7(12) . . . . ?
F15 C11 C12 O5 -176.7(9) . . . . ?
F13 C11 C12 C13 124.3(11) . . . . ?
F14 C11 C12 C13 -116.3(11) . . . . ?
F15 C11 C12 C13 3.4(15) . . . . ?
O5 C12 C13 C14 5.1(17) . . . . ?
C11 C12 C13 C14 -174.9(9) . . . . ?
Dy1 O6 C14 C13 -25.2(15) . . . . ?
Dy1 O6 C14 C15 159.0(7) . . . . ?
C12 C13 C14 O6 -4.3(16) . . . . ?
C12 C13 C14 C15 171.3(10) . . . . ?
O6 C14 C15 F17 -47.1(13) . . . . ?
C13 C14 C15 F17 136.7(10) . . . . ?
O6 C14 C15 F16 -170.8(10) . . . . ?
C13 C14 C15 F16 13.0(15) . . . . ?
O6 C14 C15 F18 67.3(12) . . . . ?
C13 C14 C15 F18 -108.9(11) . . . . ?
O1 N1 C17 C18 66.5(10) . . . . ?
C22 N1 C17 C18 -109.8(8) . . . . ?
O1 N1 C17 C16 -52.9(10) . . . . ?
C22 N1 C17 C16 130.7(8) . . . . ?
O1 N1 C17 C20 -173.9(7) . . . . ?
C22 N1 C17 C20 9.7(9) . . . . ?
O2 N2 C20 C19 -49.8(11) . . . . ?
C22 N2 C20 C19 133.0(8) . . . . ?
O2 N2 C20 C21 67.5(10) . . . . ?
C22 N2 C20 C21 -109.7(9) . . . . ?
O2 N2 C20 C17 -173.0(7) . . . . ?
C22 N2 C20 C17 9.8(10) . . . . ?
N1 C17 C20 C19 -127.6(9) . . . . ?
C18 C17 C20 C19 -14.5(12) . . . . ?
C16 C17 C20 C19 115.6(11) . . . . ?
N1 C17 C20 N2 -10.8(9) . . . . ?
C18 C17 C20 N2 102.3(9) . . . . ?
C16 C17 C20 N2 -127.6(8) . . . . ?
N1 C17 C20 C21 101.0(9) . . . . ?
C18 C17 C20 C21 -145.8(9) . . . . ?
C16 C17 C20 C21 -15.7(12) . . . . ?
O2 N2 C22 N1 178.7(7) . . . . ?
C20 N2 C22 N1 -4.2(10) . . . . ?
O2 N2 C22 C23 -6.1(13) . . . . ?
C20 N2 C22 C23 171.0(8) . . . . ?
O1 N1 C22 N2 179.8(7) . . . . ?
C17 N1 C22 N2 -3.9(9) . . . . ?
O1 N1 C22 C23 4.6(13) . . . . ?
C17 N1 C22 C23 -179.2(7) . . . . ?
N4 N3 C23 N5 2.2(9) . . . . ?
Dy2 N3 C23 N5 174.6(5) . . . . ?
N4 N3 C23 C22 -174.4(7) . . . . ?
Dy2 N3 C23 C22 -2.1(11) . . . . ?
C24 N5 C23 N3 -2.3(9) . . . . ?
Dy1 N5 C23 N3 168.5(5) . . . . ?
C24 N5 C23 C22 174.1(8) . . . . ?
Dy1 N5 C23 C22 -15.0(10) . . . . ?
N2 C22 C23 N3 -15.3(12) . . . . ?
N1 C22 C23 N3 159.1(8) . . . . ?
N2 C22 C23 N5 168.4(8) . . . . ?
N1 C22 C23 N5 -17.2(13) . . . . ?
N3 N4 C24 N5 -0.2(10) . . . . ?
N3 N4 C24 C25 177.1(8) . . . . ?
C23 N5 C24 N4 1.4(9) . . . . ?
Dy1 N5 C24 N4 -167.9(6) . . . . ?
C23 N5 C24 C25 -175.6(9) . . . . ?
Dy1 N5 C24 C25 15.1(15) . . . . ?
Dy2 O9 C27 C28 -32.8(14) . . . . ?
Dy2 O9 C27 C26 147.5(7) . . . . ?
F21 C26 C27 O9 169.4(9) . . . . ?
F20 C26 C27 O9 46.1(13) . . . . ?
F19 C26 C27 O9 -69.8(12) . . . . ?
F21 C26 C27 C28 -10.3(15) . . . . ?
F20 C26 C27 C28 -133.6(10) . . . . ?
F19 C26 C27 C28 110.5(10) . . . . ?
O9 C27 C28 C29 -1.8(16) . . . . ?
C26 C27 C28 C29 177.9(9) . . . . ?
Dy2 O10 C29 C28 24.7(13) . . . . ?
Dy2 O10 C29 C30 -155.2(6) . . . . ?
C27 C28 C29 O10 4.4(15) . . . . ?
C27 C28 C29 C30 -175.7(8) . . . . ?
O10 C29 C30 F22 -171.9(9) . . . . ?
C28 C29 C30 F22 8.2(14) . . . . ?
O10 C29 C30 F23 -47.4(11) . . . . ?
C28 C29 C30 F23 132.7(9) . . . . ?
O10 C29 C30 F24 66.5(11) . . . . ?
C28 C29 C30 F24 -113.5(10) . . . . ?
Dy2 O11 C32 C33 8.4(14) . . . . ?
Dy2 O11 C32 C31 -170.7(6) . . . . ?
F25 C31 C32 O11 85.4(10) . . . . ?
F27 C31 C32 O11 -33.6(11) . . . . ?
F26 C31 C32 O11 -153.2(8) . . . . ?
F25 C31 C32 C33 -93.8(11) . . . . ?
F27 C31 C32 C33 147.2(9) . . . . ?
F26 C31 C32 C33 27.6(12) . . . . ?
O11 C32 C33 C34 -1.1(15) . . . . ?
C31 C32 C33 C34 178.0(8) . . . . ?
Dy2 O12 C34 C33 -1.8(14) . . . . ?
Dy2 O12 C34 C35 179.2(5) . . . . ?
C32 C33 C34 O12 -2.3(16) . . . . ?
C32 C33 C34 C35 176.6(8) . . . . ?
O12 C34 C35 F28 -161.5(8) . . . . ?
C33 C34 C35 F28 19.5(12) . . . . ?
O12 C34 C35 F30 -39.3(10) . . . . ?
C33 C34 C35 F30 141.6(8) . . . . ?
O12 C34 C35 F29 78.0(9) . . . . ?
C33 C34 C35 F29 -101.1(9) . . . . ?
Dy2 O13 C37 C38 -10.0(15) . . . . ?
Dy2 O13 C37 C36 170.3(6) . . . . ?
F31 C36 C37 O13 -55.8(12) . . . . ?
F32 C36 C37 O13 -177.0(9) . . . . ?
F33 C36 C37 O13 62.7(11) . . . . ?
F31 C36 C37 C38 124.5(10) . . . . ?
F32 C36 C37 C38 3.3(15) . . . . ?
F33 C36 C37 C38 -117.0(11) . . . . ?
O13 C37 C38 C39 -4.6(16) . . . . ?
C36 C37 C38 C39 175.0(9) . . . . ?
Dy2 O14 C39 C38 18.6(15) . . . . ?
Dy2 O14 C39 C40 -158.0(7) . . . . ?
C37 C38 C39 O14 0.0(16) . . . . ?
C37 C38 C39 C40 176.4(10) . . . . ?
O14 C39 C40 F34 87.3(13) . . . . ?
C38 C39 C40 F34 -89.6(13) . . . . ?
O14 C39 C40 F35 -32.8(14) . . . . ?
C38 C39 C40 F35 150.3(11) . . . . ?
O14 C39 C40 F36 -152.6(10) . . . . ?
C38 C39 C40 F36 30.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.237
####################################################################### 
# 
# 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_n141107c
_audit_block_doi                 10.5517/cc14hr8n
_database_code_depnum_ccdc_archive 'CCDC 1057821'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H27 Cl F36 Gd2 N5 O16'
_chemical_formula_weight         1873.62

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'
Gd Gd -0.1653 3.9035 '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'
Cl Cl 0.1484 0.1585 '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                   25.752(4)
_cell_length_b                   24.466(4)
_cell_length_c                   23.085(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.758(4)
_cell_angle_gamma                90.00
_cell_volume                     12499(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7216
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_T_max  0.7224
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33574
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10917
_reflns_number_gt                8482
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0629P)²+104.1925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    condtr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10917
_refine_ls_number_parameters     932
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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
Gd2 Gd 0.198352(15) 0.508745(13) 0.255855(17) 0.02335(11) Uani 1 1 d . . .
Gd1 Gd 0.167138(14) 0.221244(12) 0.161788(17) 0.02283(11) Uani 1 1 d . . .
F19 F 0.0997(2) 0.6541(2) 0.0855(4) 0.086(2) Uani 1 1 d . . .
F20 F 0.1873(2) 0.68099(18) 0.1210(3) 0.0572(14) Uani 1 1 d . . .
F21 F 0.1381(4) 0.6439(2) 0.0254(3) 0.112(3) Uani 1 1 d . . .
F22 F 0.2497(4) 0.4229(4) 0.0954(3) 0.144(4) Uani 1 1 d . . .
F23 F 0.1563(4) 0.4083(2) 0.0612(3) 0.109(3) Uani 1 1 d . . .
F24 F 0.1811(2) 0.45967(19) 0.0059(2) 0.0465(12) Uani 1 1 d . . .
F31 F 0.15171(18) 0.68275(16) 0.3281(2) 0.0353(10) Uani 1 1 d . . .
F32 F 0.0898(3) 0.6341(2) 0.3406(3) 0.0653(16) Uani 1 1 d . . .
F33 F 0.0578(2) 0.6893(2) 0.2574(3) 0.0642(16) Uani 1 1 d . . .
F34 F 0.0004(2) 0.5609(2) 0.0380(2) 0.0496(12) Uani 1 1 d . . .
F35 F -0.01276(19) 0.48500(17) 0.0762(2) 0.0405(11) Uani 1 1 d . . .
F36 F -0.05243(18) 0.5597(2) 0.0854(2) 0.0494(13) Uani 1 1 d . . .
F25 F 0.3380(4) 0.5284(4) 0.5013(3) 0.134(4) Uani 1 1 d . . .
F26 F 0.2962(3) 0.4799(4) 0.5384(3) 0.120(3) Uani 1 1 d . . .
F27 F 0.3405(3) 0.4444(4) 0.4925(3) 0.111(3) Uani 1 1 d . . .
F28 F 0.1003(3) 0.4037(3) 0.4008(3) 0.093(2) Uani 1 1 d . . .
F29 F 0.0443(3) 0.4594(3) 0.3218(3) 0.0753(17) Uani 1 1 d . . .
F30 F 0.0715(3) 0.3852(2) 0.2978(3) 0.0733(17) Uani 1 1 d . . .
F13 F 0.1968(4) 0.3396(2) 0.3423(3) 0.103(3) Uani 1 1 d . . .
F14 F 0.1945(4) 0.2871(3) 0.4114(4) 0.107(3) Uani 1 1 d . . .
F15 F 0.2731(4) 0.2950(4) 0.4065(4) 0.126(3) Uani 1 1 d . . .
F16 F 0.1350(4) 0.1030(2) 0.3592(4) 0.096(2) Uani 1 1 d . . .
F17 F 0.0842(3) 0.0870(3) 0.2552(4) 0.105(3) Uani 1 1 d . . .
F18 F 0.1754(3) 0.0596(2) 0.3136(3) 0.0662(16) Uani 1 1 d . . .
F1 F -0.0094(3) 0.0525(3) 0.0264(4) 0.110(3) Uani 1 1 d . . .
F2 F 0.0853(3) 0.0344(2) 0.0715(3) 0.095(3) Uani 1 1 d . . .
F3 F 0.0395(3) 0.0819(3) -0.0173(3) 0.095(2) Uani 1 1 d . . .
F4 F -0.0101(3) 0.2565(3) 0.1811(5) 0.103(3) Uani 1 1 d . . .
F5 F -0.0717(4) 0.2244(5) 0.0852(7) 0.190(6) Uani 1 1 d . . .
F6 F -0.0362(6) 0.1746(4) 0.1727(9) 0.253(9) Uani 1 1 d . . .
F7 F 0.2729(4) 0.1947(3) 0.0220(5) 0.116(3) Uani 1 1 d . . .
F8 F 0.2532(3) 0.1183(2) 0.0478(3) 0.0715(17) Uani 1 1 d . . .
F9 F 0.1981(4) 0.1483(5) -0.0527(3) 0.193(6) Uani 1 1 d . . .
F10 F 0.0269(3) 0.2546(3) -0.1235(3) 0.091(2) Uani 1 1 d . . .
F11 F -0.0096(2) 0.2536(3) -0.0589(3) 0.0780(19) Uani 1 1 d . . .
F12 F 0.0391(3) 0.3222(3) -0.0596(3) 0.086(2) Uani 1 1 d . . .
O9 O 0.1917(2) 0.58636(17) 0.1821(2) 0.0263(11) Uani 1 1 d . . .
O10 O 0.2208(2) 0.47997(18) 0.1724(3) 0.0285(11) Uani 1 1 d . . .
O13 O 0.1586(2) 0.58696(18) 0.2813(2) 0.0264(11) Uani 1 1 d . . .
O14 O 0.0966(2) 0.51826(18) 0.1657(2) 0.0267(11) Uani 1 1 d . . .
O11 O 0.2528(2) 0.5111(2) 0.3753(3) 0.0403(13) Uani 1 1 d . . .
O12 O 0.1366(2) 0.4716(2) 0.2942(3) 0.0363(12) Uani 1 1 d . . .
O8 O 0.2050(2) 0.25665(19) 0.2725(2) 0.0304(11) Uani 1 1 d . . .
O7 O 0.1659(2) 0.14889(19) 0.2381(3) 0.0307(11) Uani 1 1 d . . .
O3 O 0.1122(2) 0.1419(2) 0.1009(3) 0.0397(13) Uani 1 1 d . . .
O4 O 0.0738(2) 0.2241(2) 0.1578(3) 0.0405(14) Uani 1 1 d . . .
O5 O 0.2071(2) 0.1933(2) 0.0925(3) 0.0326(12) Uani 1 1 d . . .
O6 O 0.1022(2) 0.25223(19) 0.0510(2) 0.0309(11) Uani 1 1 d . . .
O1 O 0.2469(2) 0.28377(17) 0.1767(2) 0.0261(11) Uani 1 1 d . . .
O2 O 0.2690(2) 0.43453(18) 0.3068(2) 0.0296(11) Uani 1 1 d . . .
O16 O 0.2945(2) 0.55451(19) 0.3032(2) 0.0327(12) Uani 1 1 d . . .
H16A H 0.3039 0.5679 0.3413 0.049 Uiso 1 1 d R . .
H16B H 0.2920 0.5800 0.2769 0.049 Uiso 1 1 d R . .
O15 O 0.26075(19) 0.17068(17) 0.2208(2) 0.0250(10) Uani 1 1 d . . .
H15A H 0.2871 0.1898 0.2534 0.038 Uiso 1 1 d R . .
H15B H 0.2731 0.1636 0.1938 0.038 Uiso 1 1 d R . .
N1 N 0.2711(2) 0.3224(2) 0.2195(3) 0.0252(13) Uani 1 1 d . . .
N2 N 0.2815(2) 0.3938(2) 0.2815(3) 0.0266(13) Uani 1 1 d . . .
N3 N 0.1523(2) 0.4130(2) 0.2007(3) 0.0257(13) Uani 1 1 d . . .
N4 N 0.0937(3) 0.4037(2) 0.1594(3) 0.0289(14) Uani 1 1 d . . .
H4 H 0.0650 0.4279 0.1492 0.035 Uiso 1 1 calc R . .
N5 N 0.1367(2) 0.3265(2) 0.1606(3) 0.0225(12) Uani 1 1 d . . .
C1 C 0.2420(3) 0.3602(3) 0.2338(3) 0.0224(14) Uani 1 1 d . . .
C2 C 0.3385(3) 0.3262(3) 0.2643(4) 0.0319(18) Uani 1 1 d . . .
C3 C 0.3660(4) 0.3238(4) 0.2199(5) 0.053(2) Uani 1 1 d . . .
H3A H 0.3559 0.2887 0.1960 0.079 Uiso 1 1 calc R . .
H3B H 0.4100 0.3273 0.2479 0.079 Uiso 1 1 calc R . .
H3C H 0.3498 0.3537 0.1871 0.079 Uiso 1 1 calc R . .
C4 C 0.3563(4) 0.2770(3) 0.3102(5) 0.050(3) Uani 1 1 d . . .
H4A H 0.3380 0.2798 0.3383 0.074 Uiso 1 1 calc R . .
H4B H 0.4003 0.2756 0.3390 0.074 Uiso 1 1 calc R . .
H4C H 0.3419 0.2436 0.2829 0.074 Uiso 1 1 calc R . .
C5 C 0.3455(3) 0.3822(3) 0.3005(4) 0.0373(19) Uani 1 1 d . . .
C6 C 0.3845(4) 0.3820(4) 0.3759(5) 0.063(3) Uani 1 1 d . . .
H6A H 0.3805 0.4171 0.3938 0.095 Uiso 1 1 calc R . .
H6B H 0.4268 0.3764 0.3888 0.095 Uiso 1 1 calc R . .
H6C H 0.3717 0.3524 0.3944 0.095 Uiso 1 1 calc R . .
C7 C 0.3632(4) 0.4301(3) 0.2698(5) 0.055(3) Uani 1 1 d . . .
H7A H 0.3389 0.4282 0.2205 0.082 Uiso 1 1 calc R . .
H7B H 0.4062 0.4272 0.2843 0.082 Uiso 1 1 calc R . .
H7C H 0.3558 0.4650 0.2852 0.082 Uiso 1 1 calc R . .
C8 C 0.1770(3) 0.3661(2) 0.1999(3) 0.0214(14) Uani 1 1 d . . .
C9 C 0.0842(3) 0.3529(3) 0.1354(4) 0.0281(16) Uani 1 1 d . . .
C10 C 0.0221(3) 0.3343(3) 0.0848(4) 0.0381(19) Uani 1 1 d . . .
H10A H 0.0245 0.3030 0.0598 0.057 Uiso 1 1 calc R . .
H10B H 0.0001 0.3642 0.0534 0.057 Uiso 1 1 calc R . .
H10C H 0.0006 0.3234 0.1079 0.057 Uiso 1 1 calc R . .
C26 C 0.1503(4) 0.6416(3) 0.0863(4) 0.0382(19) Uani 1 1 d . . .
C27 C 0.1735(3) 0.5854(3) 0.1205(4) 0.0268(15) Uani 1 1 d . . .
C28 C 0.1717(3) 0.5427(3) 0.0813(4) 0.0295(16) Uani 1 1 d . . .
H28 H 0.1532 0.5470 0.0339 0.035 Uiso 1 1 calc R . .
C29 C 0.1975(3) 0.4925(3) 0.1118(4) 0.0321(17) Uani 1 1 d . . .
C30 C 0.1971(5) 0.4458(4) 0.0675(5) 0.055(3) Uani 1 1 d . . .
C36 C 0.1012(3) 0.6538(3) 0.2954(4) 0.0348(18) Uani 1 1 d . . .
C37 C 0.1070(3) 0.6071(3) 0.2540(4) 0.0256(15) Uani 1 1 d . . .
C38 C 0.0551(3) 0.5925(3) 0.1946(4) 0.0293(16) Uani 1 1 d . . .
H38 H 0.0190 0.6125 0.1808 0.035 Uiso 1 1 calc R . .
C39 C 0.0542(3) 0.5500(3) 0.1549(4) 0.0261(15) Uani 1 1 d . . .
C40 C -0.0039(3) 0.5398(3) 0.0881(4) 0.0353(18) Uani 1 1 d . . .
C31 C 0.3052(5) 0.4842(5) 0.4885(5) 0.065(3) Uani 1 1 d . . .
C32 C 0.2484(4) 0.4852(3) 0.4199(4) 0.045(2) Uani 1 1 d . . .
C33 C 0.1985(4) 0.4569(4) 0.4108(4) 0.048(2) Uani 1 1 d . . .
H33 H 0.2007 0.4391 0.4485 0.057 Uiso 1 1 calc R . .
C34 C 0.1455(4) 0.4534(3) 0.3491(4) 0.0399(19) Uani 1 1 d . . .
C35 C 0.0905(5) 0.4248(4) 0.3428(5) 0.057(3) Uani 1 1 d . . .
C21 C 0.2142(5) 0.2915(4) 0.3709(5) 0.054(2) Uani 1 1 d . . .
C22 C 0.1948(3) 0.2472(3) 0.3192(4) 0.0357(18) Uani 1 1 d . . .
C23 C 0.1706(4) 0.1991(3) 0.3285(4) 0.041(2) Uani 1 1 d . . .
H23 H 0.1614 0.1978 0.3634 0.049 Uiso 1 1 calc R . .
C24 C 0.1596(3) 0.1531(3) 0.2884(4) 0.0367(19) Uani 1 1 d . . .
C25 C 0.1386(5) 0.1002(4) 0.3054(5) 0.055(3) Uani 1 1 d . . .
C11 C 0.0438(4) 0.0726(4) 0.0407(6) 0.071(3) Uani 1 1 d . . .
C12 C 0.0601(4) 0.1254(3) 0.0823(5) 0.051(2) Uani 1 1 d . . .
C13 C 0.0176(4) 0.1473(4) 0.0942(6) 0.067(3) Uani 1 1 d . . .
H13 H -0.0203 0.1294 0.0762 0.081 Uiso 1 1 calc R . .
C14 C 0.0277(4) 0.1947(3) 0.1314(6) 0.059(3) Uani 1 1 d . . .
C15 C -0.0227(5) 0.2138(5) 0.1454(9) 0.097(5) Uani 1 1 d . . .
C16 C 0.2278(6) 0.1622(6) 0.0110(5) 0.073(4) Uani 1 1 d . . .
C17 C 0.1870(4) 0.1921(3) 0.0311(4) 0.044(2) Uani 1 1 d . . .
C18 C 0.1334(4) 0.2139(4) -0.0193(4) 0.046(2) Uani 1 1 d . . .
H18 H 0.1226 0.2089 -0.0649 0.055 Uiso 1 1 calc R . .
C19 C 0.0952(3) 0.2425(3) -0.0056(4) 0.0330(17) Uani 1 1 d . . .
C20 C 0.0375(4) 0.2673(4) -0.0636(4) 0.051(2) Uani 1 1 d . . .
Cl1 Cl 0.029(3) 0.1142(9) 0.834(3) 0.165(9) Uani 0.273(7) 1 d PD A 1
C41 C 0.0683(14) 0.0525(15) 0.855(3) 0.107(13) Uani 0.273(7) 1 d PDU A 1
H41A H 0.0979 0.0518 0.9044 0.128 Uiso 0.273(7) 1 calc PR A 1
H41B H 0.0908 0.0490 0.8313 0.128 Uiso 0.273(7) 1 calc PR A 1
Cl2 Cl 0.0177(15) -0.0019(8) 0.834(2) 0.283(16) Uani 0.273(7) 1 d PD A 1
Cl1' Cl 0.038(3) 0.1206(16) 0.828(3) 0.165(9) Uani 0.227(7) 1 d PD A 2
Cl2' Cl 0.0000 0.0229(8) 0.7500 0.283(16) Uani 0.455(14) 2 d SPD . 2
C41' C 0.047(3) 0.0497(17) 0.8307(11) 0.107(13) Uani 0.227(7) 1 d PDU A 2
H41C H 0.0897 0.0408 0.8462 0.128 Uiso 0.227(7) 1 calc PR A 2
H41D H 0.0367 0.0333 0.8627 0.128 Uiso 0.227(7) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 O12 2.363(5) . ?
Gd2 O11 2.371(5) . ?
Gd2 O13 2.381(4) . ?
Gd2 O14 2.382(5) . ?
Gd2 O10 2.383(5) . ?
Gd2 O2 2.408(4) . ?
Gd2 O16 2.411(5) . ?
Gd2 O9 2.497(5) . ?
Gd2 N3 2.641(6) . ?
Gd1 O6 2.353(5) . ?
Gd1 O4 2.360(5) . ?
Gd1 O8 2.385(5) . ?
Gd1 O3 2.390(5) . ?
Gd1 O5 2.402(5) . ?
Gd1 O15 2.416(4) . ?
Gd1 O1 2.439(4) . ?
Gd1 O7 2.510(5) . ?
Gd1 N5 2.689(5) . ?
F19 C26 1.330(10) . ?
F20 C26 1.303(9) . ?
F21 C26 1.275(10) . ?
F22 C30 1.292(12) . ?
F23 C30 1.346(12) . ?
F24 C30 1.307(10) . ?
F31 C36 1.325(8) . ?
F32 C36 1.311(9) . ?
F33 C36 1.330(9) . ?
F34 C40 1.323(9) . ?
F35 C40 1.364(9) . ?
F36 C40 1.314(8) . ?
F25 C31 1.310(14) . ?
F26 C31 1.290(12) . ?
F27 C31 1.303(12) . ?
F28 C35 1.332(10) . ?
F29 C35 1.332(11) . ?
F30 C35 1.319(11) . ?
F13 C21 1.312(11) . ?
F14 C21 1.276(11) . ?
F15 C21 1.307(12) . ?
F16 C25 1.295(11) . ?
F17 C25 1.323(12) . ?
F18 C25 1.318(10) . ?
F1 C11 1.329(12) . ?
F2 C11 1.321(11) . ?
F3 C11 1.307(14) . ?
F4 C15 1.265(15) . ?
F5 C15 1.341(19) . ?
F6 C15 1.289(16) . ?
F7 C16 1.323(15) . ?
F8 C16 1.318(12) . ?
F9 C16 1.307(12) . ?
F10 C20 1.302(10) . ?
F11 C20 1.317(11) . ?
F12 C20 1.347(11) . ?
O9 C27 1.249(8) . ?
O10 C29 1.247(9) . ?
O13 C37 1.245(8) . ?
O14 C39 1.256(8) . ?
O11 C32 1.262(10) . ?
O12 C34 1.248(9) . ?
O8 C22 1.255(9) . ?
O7 C24 1.254(9) . ?
O3 C12 1.248(10) . ?
O4 C14 1.249(10) . ?
O5 C17 1.236(9) . ?
O6 C19 1.247(9) . ?
O1 N1 1.276(7) . ?
O2 N2 1.277(7) . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8500 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8500 . ?
N1 C1 1.334(8) . ?
N1 C2 1.501(8) . ?
N2 C1 1.332(8) . ?
N2 C5 1.501(9) . ?
N3 C8 1.315(8) . ?
N3 N4 1.329(8) . ?
N4 C9 1.331(9) . ?
N4 H4 0.8800 . ?
N5 C9 1.333(8) . ?
N5 C8 1.370(8) . ?
C1 C8 1.447(9) . ?
C2 C4 1.511(11) . ?
C2 C3 1.515(12) . ?
C2 C5 1.568(9) . ?
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 C6 1.499(12) . ?
C5 C7 1.553(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.491(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 C27 1.545(10) . ?
C27 C28 1.369(10) . ?
C28 C29 1.403(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.529(11) . ?
C36 C37 1.545(10) . ?
C37 C38 1.386(10) . ?
C38 C39 1.379(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.521(10) . ?
C31 C32 1.509(13) . ?
C32 C33 1.377(13) . ?
C33 C34 1.383(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.518(13) . ?
C21 C22 1.496(12) . ?
C22 C23 1.396(11) . ?
C23 C24 1.392(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.527(11) . ?
C11 C12 1.533(13) . ?
C12 C13 1.367(14) . ?
C13 C14 1.386(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.561(15) . ?
C16 C17 1.533(13) . ?
C17 C18 1.379(11) . ?
C18 C19 1.369(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.527(11) . ?
Cl1 C41 1.748(5) . ?
C41 Cl2 1.749(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl1' C41' 1.749(5) . ?
Cl2' C41' 1.749(5) . ?
Cl2' C41' 1.749(5) 2_556 ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?

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
O12 Gd2 O11 71.60(19) . . ?
O12 Gd2 O13 76.12(16) . . ?
O11 Gd2 O13 76.47(17) . . ?
O12 Gd2 O14 73.39(17) . . ?
O11 Gd2 O14 138.21(18) . . ?
O13 Gd2 O14 73.59(15) . . ?
O12 Gd2 O10 132.64(16) . . ?
O11 Gd2 O10 134.76(17) . . ?
O13 Gd2 O10 138.55(16) . . ?
O14 Gd2 O10 86.34(16) . . ?
O12 Gd2 O2 90.65(17) . . ?
O11 Gd2 O2 66.45(16) . . ?
O13 Gd2 O2 142.90(16) . . ?
O14 Gd2 O2 135.98(15) . . ?
O10 Gd2 O2 74.80(16) . . ?
O12 Gd2 O16 137.84(18) . . ?
O11 Gd2 O16 66.55(19) . . ?
O13 Gd2 O16 89.22(16) . . ?
O14 Gd2 O16 140.06(16) . . ?
O10 Gd2 O16 83.45(17) . . ?
O2 Gd2 O16 77.57(16) . . ?
O12 Gd2 O9 136.38(16) . . ?
O11 Gd2 O9 124.60(17) . . ?
O13 Gd2 O9 70.67(15) . . ?
O14 Gd2 O9 70.69(15) . . ?
O10 Gd2 O9 68.52(15) . . ?
O2 Gd2 O9 132.67(16) . . ?
O16 Gd2 O9 69.63(15) . . ?
O12 Gd2 N3 67.49(17) . . ?
O11 Gd2 N3 115.82(18) . . ?
O13 Gd2 N3 133.53(16) . . ?
O14 Gd2 N3 69.12(16) . . ?
O10 Gd2 N3 65.33(17) . . ?
O2 Gd2 N3 66.87(16) . . ?
O16 Gd2 N3 137.24(17) . . ?
O9 Gd2 N3 119.26(16) . . ?
O6 Gd1 O4 78.76(18) . . ?
O6 Gd1 O8 136.22(16) . . ?
O4 Gd1 O8 83.14(18) . . ?
O6 Gd1 O3 75.21(17) . . ?
O4 Gd1 O3 73.56(19) . . ?
O8 Gd1 O3 136.07(18) . . ?
O6 Gd1 O5 71.09(16) . . ?
O4 Gd1 O5 139.27(18) . . ?
O8 Gd1 O5 137.54(16) . . ?
O3 Gd1 O5 72.73(18) . . ?
O6 Gd1 O15 136.64(16) . . ?
O4 Gd1 O15 137.73(17) . . ?
O8 Gd1 O15 80.70(16) . . ?
O3 Gd1 O15 92.03(16) . . ?
O5 Gd1 O15 65.55(16) . . ?
O6 Gd1 O1 91.73(16) . . ?
O4 Gd1 O1 138.93(16) . . ?
O8 Gd1 O1 76.56(16) . . ?
O3 Gd1 O1 142.62(18) . . ?
O5 Gd1 O1 69.90(16) . . ?
O15 Gd1 O1 73.53(15) . . ?
O6 Gd1 O7 137.16(16) . . ?
O4 Gd1 O7 70.68(17) . . ?
O8 Gd1 O7 69.42(16) . . ?
O3 Gd1 O7 67.90(17) . . ?
O5 Gd1 O7 115.51(16) . . ?
O15 Gd1 O7 67.08(15) . . ?
O1 Gd1 O7 130.95(15) . . ?
O6 Gd1 N5 68.85(16) . . ?
O4 Gd1 N5 71.64(16) . . ?
O8 Gd1 N5 67.67(16) . . ?
O3 Gd1 N5 133.68(17) . . ?
O5 Gd1 N5 119.22(16) . . ?
O15 Gd1 N5 134.25(15) . . ?
O1 Gd1 N5 67.70(15) . . ?
O7 Gd1 N5 125.05(16) . . ?
C27 O9 Gd2 128.1(4) . . ?
C29 O10 Gd2 131.2(4) . . ?
C37 O13 Gd2 132.5(4) . . ?
C39 O14 Gd2 133.7(4) . . ?
C32 O11 Gd2 133.6(5) . . ?
C34 O12 Gd2 135.1(5) . . ?
C22 O8 Gd1 134.6(5) . . ?
C24 O7 Gd1 130.2(5) . . ?
C12 O3 Gd1 132.3(6) . . ?
C14 O4 Gd1 134.2(6) . . ?
C17 O5 Gd1 134.5(5) . . ?
C19 O6 Gd1 136.0(5) . . ?
N1 O1 Gd1 128.2(4) . . ?
N2 O2 Gd2 131.9(4) . . ?
Gd2 O16 H16A 109.3 . . ?
Gd2 O16 H16B 109.4 . . ?
H16A O16 H16B 109.5 . . ?
Gd1 O15 H15A 109.4 . . ?
Gd1 O15 H15B 109.3 . . ?
H15A O15 H15B 109.5 . . ?
O1 N1 C1 126.2(5) . . ?
O1 N1 C2 121.0(5) . . ?
C1 N1 C2 112.6(5) . . ?
O2 N2 C1 126.6(6) . . ?
O2 N2 C5 120.6(5) . . ?
C1 N2 C5 112.6(5) . . ?
C8 N3 N4 102.8(5) . . ?
C8 N3 Gd2 132.7(4) . . ?
N4 N3 Gd2 124.2(4) . . ?
N3 N4 C9 110.9(6) . . ?
N3 N4 H4 124.5 . . ?
C9 N4 H4 124.5 . . ?
C9 N5 C8 101.7(5) . . ?
C9 N5 Gd1 133.9(4) . . ?
C8 N5 Gd1 123.5(4) . . ?
N2 C1 N1 110.2(6) . . ?
N2 C1 C8 124.5(6) . . ?
N1 C1 C8 125.2(6) . . ?
N1 C2 C4 105.2(6) . . ?
N1 C2 C3 107.8(6) . . ?
C4 C2 C3 111.4(7) . . ?
N1 C2 C5 101.4(5) . . ?
C4 C2 C5 114.3(7) . . ?
C3 C2 C5 115.4(7) . . ?
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 . . ?
C6 C5 N2 108.9(7) . . ?
C6 C5 C7 110.7(7) . . ?
N2 C5 C7 105.0(6) . . ?
C6 C5 C2 116.3(6) . . ?
N2 C5 C2 101.5(5) . . ?
C7 C5 C2 113.3(7) . . ?
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 . . ?
N3 C8 N5 114.6(6) . . ?
N3 C8 C1 120.9(6) . . ?
N5 C8 C1 124.3(6) . . ?
N4 C9 N5 109.9(6) . . ?
N4 C9 C10 120.5(6) . . ?
N5 C9 C10 129.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F21 C26 F20 109.6(7) . . ?
F21 C26 F19 106.7(8) . . ?
F20 C26 F19 104.0(7) . . ?
F21 C26 C27 114.6(7) . . ?
F20 C26 C27 111.9(6) . . ?
F19 C26 C27 109.4(7) . . ?
O9 C27 C28 129.3(7) . . ?
O9 C27 C26 112.8(6) . . ?
C28 C27 C26 117.9(6) . . ?
C27 C28 C29 119.4(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
O10 C29 C28 127.6(7) . . ?
O10 C29 C30 113.7(6) . . ?
C28 C29 C30 118.7(7) . . ?
F22 C30 F24 108.8(8) . . ?
F22 C30 F23 108.7(9) . . ?
F24 C30 F23 105.4(8) . . ?
F22 C30 C29 110.1(8) . . ?
F24 C30 C29 115.0(7) . . ?
F23 C30 C29 108.7(7) . . ?
F32 C36 F31 107.3(6) . . ?
F32 C36 F33 108.1(6) . . ?
F31 C36 F33 106.1(6) . . ?
F32 C36 C37 110.6(6) . . ?
F31 C36 C37 111.7(6) . . ?
F33 C36 C37 112.8(6) . . ?
O13 C37 C38 129.6(6) . . ?
O13 C37 C36 113.3(6) . . ?
C38 C37 C36 117.0(6) . . ?
C39 C38 C37 122.2(6) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
O14 C39 C38 128.0(6) . . ?
O14 C39 C40 113.8(6) . . ?
C38 C39 C40 118.1(6) . . ?
F36 C40 F34 108.4(6) . . ?
F36 C40 F35 107.3(6) . . ?
F34 C40 F35 106.8(6) . . ?
F36 C40 C39 113.9(6) . . ?
F34 C40 C39 110.1(6) . . ?
F35 C40 C39 110.0(6) . . ?
F26 C31 F27 108.3(9) . . ?
F26 C31 F25 104.8(10) . . ?
F27 C31 F25 104.7(11) . . ?
F26 C31 C32 114.8(10) . . ?
F27 C31 C32 110.6(8) . . ?
F25 C31 C32 113.0(9) . . ?
O11 C32 C33 126.5(8) . . ?
O11 C32 C31 114.9(9) . . ?
C33 C32 C31 118.6(9) . . ?
C32 C33 C34 122.8(8) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
O12 C34 C33 126.5(8) . . ?
O12 C34 C35 112.9(8) . . ?
C33 C34 C35 120.6(8) . . ?
F30 C35 F28 108.0(8) . . ?
F30 C35 F29 106.0(9) . . ?
F28 C35 F29 106.7(8) . . ?
F30 C35 C34 111.5(7) . . ?
F28 C35 C34 113.2(9) . . ?
F29 C35 C34 111.0(8) . . ?
F14 C21 F15 108.3(9) . . ?
F14 C21 F13 106.5(8) . . ?
F15 C21 F13 104.2(10) . . ?
F14 C21 C22 115.2(9) . . ?
F15 C21 C22 111.0(8) . . ?
F13 C21 C22 111.1(8) . . ?
O8 C22 C23 126.3(7) . . ?
O8 C22 C21 114.8(7) . . ?
C23 C22 C21 118.8(8) . . ?
C24 C23 C22 122.4(7) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
O7 C24 C23 127.0(7) . . ?
O7 C24 C25 113.4(7) . . ?
C23 C24 C25 119.6(8) . . ?
F16 C25 F18 107.4(8) . . ?
F16 C25 F17 106.8(8) . . ?
F18 C25 F17 107.6(9) . . ?
F16 C25 C24 114.3(8) . . ?
F18 C25 C24 110.7(7) . . ?
F17 C25 C24 109.8(7) . . ?
F3 C11 F2 107.3(11) . . ?
F3 C11 F1 105.7(9) . . ?
F2 C11 F1 108.6(9) . . ?
F3 C11 C12 110.3(9) . . ?
F2 C11 C12 111.9(8) . . ?
F1 C11 C12 112.7(10) . . ?
O3 C12 C13 129.4(8) . . ?
O3 C12 C11 113.0(9) . . ?
C13 C12 C11 117.7(8) . . ?
C12 C13 C14 122.5(8) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
O4 C14 C13 127.9(9) . . ?
O4 C14 C15 114.2(9) . . ?
C13 C14 C15 117.9(8) . . ?
F4 C15 F6 109.9(16) . . ?
F4 C15 F5 107.9(11) . . ?
F6 C15 F5 107.7(12) . . ?
F4 C15 C14 114.7(9) . . ?
F6 C15 C14 109.8(10) . . ?
F5 C15 C14 106.5(14) . . ?
F9 C16 F8 109.0(11) . . ?
F9 C16 F7 108.9(11) . . ?
F8 C16 F7 105.5(9) . . ?
F9 C16 C17 111.5(9) . . ?
F8 C16 C17 112.6(9) . . ?
F7 C16 C17 109.0(10) . . ?
O5 C17 C18 127.5(8) . . ?
O5 C17 C16 114.2(7) . . ?
C18 C17 C16 118.3(8) . . ?
C19 C18 C17 122.1(8) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
O6 C19 C18 127.0(7) . . ?
O6 C19 C20 113.5(7) . . ?
C18 C19 C20 119.5(7) . . ?
F10 C20 F11 109.0(8) . . ?
F10 C20 F12 107.1(8) . . ?
F11 C20 F12 104.2(8) . . ?
F10 C20 C19 114.7(8) . . ?
F11 C20 C19 110.5(8) . . ?
F12 C20 C19 110.7(7) . . ?
Cl1 C41 Cl2 109.5(7) . . ?
Cl1 C41 H41A 109.8 . . ?
Cl2 C41 H41A 109.8 . . ?
Cl1 C41 H41B 109.8 . . ?
Cl2 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41' Cl2' C41' 136(3) . 2_556 ?
Cl2' C41' Cl1' 109.3(7) . . ?
Cl2' C41' H41C 109.8 . . ?
Cl1' C41' H41C 109.8 . . ?
Cl2' C41' H41D 109.8 . . ?
Cl1' C41' H41D 109.8 . . ?
H41C C41' H41D 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Gd2 O9 C27 -94.1(6) . . . . ?
O11 Gd2 O9 C27 166.2(5) . . . . ?
O13 Gd2 O9 C27 -136.7(6) . . . . ?
O14 Gd2 O9 C27 -57.9(5) . . . . ?
O10 Gd2 O9 C27 35.8(5) . . . . ?
O2 Gd2 O9 C27 77.6(6) . . . . ?
O16 Gd2 O9 C27 126.7(6) . . . . ?
N3 Gd2 O9 C27 -6.9(6) . . . . ?
O12 Gd2 O10 C29 94.2(6) . . . . ?
O11 Gd2 O10 C29 -157.9(6) . . . . ?
O13 Gd2 O10 C29 -29.2(7) . . . . ?
O14 Gd2 O10 C29 30.8(6) . . . . ?
O2 Gd2 O10 C29 170.6(6) . . . . ?
O16 Gd2 O10 C29 -110.5(6) . . . . ?
O9 Gd2 O10 C29 -39.9(6) . . . . ?
N3 Gd2 O10 C29 99.5(6) . . . . ?
O12 Gd2 O13 C37 -70.0(6) . . . . ?
O11 Gd2 O13 C37 -144.1(6) . . . . ?
O14 Gd2 O13 C37 6.4(6) . . . . ?
O10 Gd2 O13 C37 70.7(6) . . . . ?
O2 Gd2 O13 C37 -142.1(5) . . . . ?
O16 Gd2 O13 C37 149.9(6) . . . . ?
O9 Gd2 O13 C37 81.2(6) . . . . ?
N3 Gd2 O13 C37 -31.2(7) . . . . ?
O12 Gd2 O14 C39 75.5(6) . . . . ?
O11 Gd2 O14 C39 41.4(7) . . . . ?
O13 Gd2 O14 C39 -4.5(6) . . . . ?
O10 Gd2 O14 C39 -147.8(6) . . . . ?
O2 Gd2 O14 C39 148.5(6) . . . . ?
O16 Gd2 O14 C39 -72.6(7) . . . . ?
O9 Gd2 O14 C39 -79.3(6) . . . . ?
N3 Gd2 O14 C39 147.2(6) . . . . ?
O12 Gd2 O11 C32 21.4(7) . . . . ?
O13 Gd2 O11 C32 101.1(7) . . . . ?
O14 Gd2 O11 C32 55.9(7) . . . . ?
O10 Gd2 O11 C32 -111.1(7) . . . . ?
O2 Gd2 O11 C32 -77.7(7) . . . . ?
O16 Gd2 O11 C32 -163.8(7) . . . . ?
O9 Gd2 O11 C32 155.6(6) . . . . ?
N3 Gd2 O11 C32 -31.0(7) . . . . ?
O11 Gd2 O12 C34 -17.1(7) . . . . ?
O13 Gd2 O12 C34 -97.2(7) . . . . ?
O14 Gd2 O12 C34 -173.9(7) . . . . ?
O10 Gd2 O12 C34 117.6(7) . . . . ?
O2 Gd2 O12 C34 47.8(7) . . . . ?
O16 Gd2 O12 C34 -24.2(8) . . . . ?
O9 Gd2 O12 C34 -138.3(6) . . . . ?
N3 Gd2 O12 C34 112.3(7) . . . . ?
O6 Gd1 O8 C22 106.6(6) . . . . ?
O4 Gd1 O8 C22 40.8(6) . . . . ?
O3 Gd1 O8 C22 -16.8(7) . . . . ?
O5 Gd1 O8 C22 -136.8(6) . . . . ?
O15 Gd1 O8 C22 -100.0(6) . . . . ?
O1 Gd1 O8 C22 -175.2(6) . . . . ?
O7 Gd1 O8 C22 -31.1(6) . . . . ?
N5 Gd1 O8 C22 113.7(6) . . . . ?
O6 Gd1 O7 C24 -106.8(6) . . . . ?
O4 Gd1 O7 C24 -59.8(6) . . . . ?
O8 Gd1 O7 C24 30.0(6) . . . . ?
O3 Gd1 O7 C24 -139.3(6) . . . . ?
O5 Gd1 O7 C24 164.0(6) . . . . ?
O15 Gd1 O7 C24 118.4(6) . . . . ?
O1 Gd1 O7 C24 79.1(6) . . . . ?
N5 Gd1 O7 C24 -10.6(6) . . . . ?
O6 Gd1 O3 C12 -78.8(7) . . . . ?
O4 Gd1 O3 C12 3.6(7) . . . . ?
O8 Gd1 O3 C12 64.6(8) . . . . ?
O5 Gd1 O3 C12 -153.2(7) . . . . ?
O15 Gd1 O3 C12 143.2(7) . . . . ?
O1 Gd1 O3 C12 -151.7(7) . . . . ?
O7 Gd1 O3 C12 79.0(7) . . . . ?
N5 Gd1 O3 C12 -39.0(8) . . . . ?
O6 Gd1 O4 C14 75.2(8) . . . . ?
O8 Gd1 O4 C14 -144.8(8) . . . . ?
O3 Gd1 O4 C14 -2.5(8) . . . . ?
O5 Gd1 O4 C14 32.7(9) . . . . ?
O15 Gd1 O4 C14 -76.8(9) . . . . ?
O1 Gd1 O4 C14 154.8(7) . . . . ?
O7 Gd1 O4 C14 -74.3(8) . . . . ?
N5 Gd1 O4 C14 146.5(8) . . . . ?
O6 Gd1 O5 C17 -12.4(7) . . . . ?
O4 Gd1 O5 C17 32.1(8) . . . . ?
O8 Gd1 O5 C17 -151.5(7) . . . . ?
O3 Gd1 O5 C17 67.5(7) . . . . ?
O15 Gd1 O5 C17 168.0(8) . . . . ?
O1 Gd1 O5 C17 -111.5(7) . . . . ?
O7 Gd1 O5 C17 121.7(7) . . . . ?
N5 Gd1 O5 C17 -63.4(8) . . . . ?
O4 Gd1 O6 C19 -138.0(7) . . . . ?
O8 Gd1 O6 C19 154.5(6) . . . . ?
O3 Gd1 O6 C19 -62.3(7) . . . . ?
O5 Gd1 O6 C19 14.2(6) . . . . ?
O15 Gd1 O6 C19 14.7(8) . . . . ?
O1 Gd1 O6 C19 82.3(7) . . . . ?
O7 Gd1 O6 C19 -93.3(7) . . . . ?
N5 Gd1 O6 C19 147.5(7) . . . . ?
O6 Gd1 O1 N1 118.8(5) . . . . ?
O4 Gd1 O1 N1 44.0(6) . . . . ?
O8 Gd1 O1 N1 -18.6(5) . . . . ?
O3 Gd1 O1 N1 -173.6(4) . . . . ?
O5 Gd1 O1 N1 -172.1(5) . . . . ?
O15 Gd1 O1 N1 -102.7(5) . . . . ?
O7 Gd1 O1 N1 -65.3(5) . . . . ?
N5 Gd1 O1 N1 52.5(5) . . . . ?
O12 Gd2 O2 N2 108.8(5) . . . . ?
O11 Gd2 O2 N2 178.4(6) . . . . ?
O13 Gd2 O2 N2 176.3(5) . . . . ?
O14 Gd2 O2 N2 42.4(6) . . . . ?
O10 Gd2 O2 N2 -25.5(5) . . . . ?
O16 Gd2 O2 N2 -112.0(6) . . . . ?
O9 Gd2 O2 N2 -65.5(6) . . . . ?
N3 Gd2 O2 N2 43.7(5) . . . . ?
Gd1 O1 N1 C1 -46.9(8) . . . . ?
Gd1 O1 N1 C2 127.5(5) . . . . ?
Gd2 O2 N2 C1 -47.6(9) . . . . ?
Gd2 O2 N2 C5 127.2(6) . . . . ?
O12 Gd2 N3 C8 -121.3(6) . . . . ?
O11 Gd2 N3 C8 -66.8(6) . . . . ?
O13 Gd2 N3 C8 -162.5(5) . . . . ?
O14 Gd2 N3 C8 158.7(7) . . . . ?
O10 Gd2 N3 C8 62.9(6) . . . . ?
O2 Gd2 N3 C8 -20.3(6) . . . . ?
O16 Gd2 N3 C8 15.9(7) . . . . ?
O9 Gd2 N3 C8 106.9(6) . . . . ?
O12 Gd2 N3 N4 65.5(5) . . . . ?
O11 Gd2 N3 N4 120.1(5) . . . . ?
O13 Gd2 N3 N4 24.3(6) . . . . ?
O14 Gd2 N3 N4 -14.5(5) . . . . ?
O10 Gd2 N3 N4 -110.2(5) . . . . ?
O2 Gd2 N3 N4 166.5(6) . . . . ?
O16 Gd2 N3 N4 -157.3(5) . . . . ?
O9 Gd2 N3 N4 -66.2(5) . . . . ?
C8 N3 N4 C9 0.4(8) . . . . ?
Gd2 N3 N4 C9 175.3(5) . . . . ?
O6 Gd1 N5 C9 55.8(6) . . . . ?
O4 Gd1 N5 C9 -28.9(6) . . . . ?
O8 Gd1 N5 C9 -119.0(6) . . . . ?
O3 Gd1 N5 C9 14.2(7) . . . . ?
O5 Gd1 N5 C9 107.9(6) . . . . ?
O15 Gd1 N5 C9 -168.9(6) . . . . ?
O1 Gd1 N5 C9 157.0(6) . . . . ?
O7 Gd1 N5 C9 -77.7(6) . . . . ?
O6 Gd1 N5 C8 -137.0(5) . . . . ?
O4 Gd1 N5 C8 138.3(5) . . . . ?
O8 Gd1 N5 C8 48.3(5) . . . . ?
O3 Gd1 N5 C8 -178.5(5) . . . . ?
O5 Gd1 N5 C8 -84.9(5) . . . . ?
O15 Gd1 N5 C8 -1.6(6) . . . . ?
O1 Gd1 N5 C8 -35.8(5) . . . . ?
O7 Gd1 N5 C8 89.5(5) . . . . ?
O2 N2 C1 N1 179.9(6) . . . . ?
C5 N2 C1 N1 4.7(8) . . . . ?
O2 N2 C1 C8 3.1(11) . . . . ?
C5 N2 C1 C8 -172.1(6) . . . . ?
O1 N1 C1 N2 179.1(6) . . . . ?
C2 N1 C1 N2 4.3(8) . . . . ?
O1 N1 C1 C8 -4.1(11) . . . . ?
C2 N1 C1 C8 -178.9(6) . . . . ?
O1 N1 C2 C4 -66.5(8) . . . . ?
C1 N1 C2 C4 108.6(7) . . . . ?
O1 N1 C2 C3 52.5(8) . . . . ?
C1 N1 C2 C3 -132.4(6) . . . . ?
O1 N1 C2 C5 174.2(6) . . . . ?
C1 N1 C2 C5 -10.7(8) . . . . ?
O2 N2 C5 C6 50.4(9) . . . . ?
C1 N2 C5 C6 -134.1(7) . . . . ?
O2 N2 C5 C7 -68.2(8) . . . . ?
C1 N2 C5 C7 107.3(7) . . . . ?
O2 N2 C5 C2 173.6(6) . . . . ?
C1 N2 C5 C2 -10.9(8) . . . . ?
N1 C2 C5 C6 129.9(7) . . . . ?
C4 C2 C5 C6 17.2(10) . . . . ?
C3 C2 C5 C6 -113.9(9) . . . . ?
N1 C2 C5 N2 11.9(7) . . . . ?
C4 C2 C5 N2 -100.8(7) . . . . ?
C3 C2 C5 N2 128.2(7) . . . . ?
N1 C2 C5 C7 -100.2(7) . . . . ?
C4 C2 C5 C7 147.2(7) . . . . ?
C3 C2 C5 C7 16.1(9) . . . . ?
N4 N3 C8 N5 -1.0(8) . . . . ?
Gd2 N3 C8 N5 -175.2(4) . . . . ?
N4 N3 C8 C1 173.7(6) . . . . ?
Gd2 N3 C8 C1 -0.5(10) . . . . ?
C9 N5 C8 N3 1.2(8) . . . . ?
Gd1 N5 C8 N3 -169.5(4) . . . . ?
C9 N5 C8 C1 -173.4(6) . . . . ?
Gd1 N5 C8 C1 16.0(9) . . . . ?
N2 C1 C8 N3 18.7(10) . . . . ?
N1 C1 C8 N3 -157.6(7) . . . . ?
N2 C1 C8 N5 -167.1(6) . . . . ?
N1 C1 C8 N5 16.6(10) . . . . ?
N3 N4 C9 N5 0.3(8) . . . . ?
N3 N4 C9 C10 -176.4(6) . . . . ?
C8 N5 C9 N4 -0.8(7) . . . . ?
Gd1 N5 C9 N4 168.3(4) . . . . ?
C8 N5 C9 C10 175.4(8) . . . . ?
Gd1 N5 C9 C10 -15.4(11) . . . . ?
Gd2 O9 C27 C28 -24.9(10) . . . . ?
Gd2 O9 C27 C26 155.4(5) . . . . ?
F21 C26 C27 O9 171.9(7) . . . . ?
F20 C26 C27 O9 46.4(9) . . . . ?
F19 C26 C27 O9 -68.3(8) . . . . ?
F21 C26 C27 C28 -7.8(11) . . . . ?
F20 C26 C27 C28 -133.3(7) . . . . ?
F19 C26 C27 C28 111.9(8) . . . . ?
O9 C27 C28 C29 -5.6(12) . . . . ?
C26 C27 C28 C29 174.1(7) . . . . ?
Gd2 O10 C29 C28 32.1(11) . . . . ?
Gd2 O10 C29 C30 -146.5(6) . . . . ?
C27 C28 C29 O10 3.6(12) . . . . ?
C27 C28 C29 C30 -177.9(7) . . . . ?
O10 C29 C30 F22 -47.3(11) . . . . ?
C28 C29 C30 F22 133.9(9) . . . . ?
O10 C29 C30 F24 -170.6(7) . . . . ?
C28 C29 C30 F24 10.7(12) . . . . ?
O10 C29 C30 F23 71.5(10) . . . . ?
C28 C29 C30 F23 -107.2(9) . . . . ?
Gd2 O13 C37 C38 -6.0(11) . . . . ?
Gd2 O13 C37 C36 171.3(4) . . . . ?
F32 C36 C37 O13 -85.1(7) . . . . ?
F31 C36 C37 O13 34.3(9) . . . . ?
F33 C36 C37 O13 153.7(6) . . . . ?
F32 C36 C37 C38 92.6(8) . . . . ?
F31 C36 C37 C38 -148.0(7) . . . . ?
F33 C36 C37 C38 -28.6(9) . . . . ?
O13 C37 C38 C39 0.0(12) . . . . ?
C36 C37 C38 C39 -177.3(7) . . . . ?
Gd2 O14 C39 C38 1.9(11) . . . . ?
Gd2 O14 C39 C40 179.8(4) . . . . ?
C37 C38 C39 O14 2.2(12) . . . . ?
C37 C38 C39 C40 -175.7(7) . . . . ?
O14 C39 C40 F36 159.8(6) . . . . ?
C38 C39 C40 F36 -22.0(10) . . . . ?
O14 C39 C40 F34 -78.2(8) . . . . ?
C38 C39 C40 F34 100.0(8) . . . . ?
O14 C39 C40 F35 39.3(9) . . . . ?
C38 C39 C40 F35 -142.6(7) . . . . ?
Gd2 O11 C32 C33 -19.3(12) . . . . ?
Gd2 O11 C32 C31 158.1(6) . . . . ?
F26 C31 C32 O11 151.6(9) . . . . ?
F27 C31 C32 O11 -85.5(11) . . . . ?
F25 C31 C32 O11 31.5(13) . . . . ?
F26 C31 C32 C33 -30.8(13) . . . . ?
F27 C31 C32 C33 92.1(12) . . . . ?
F25 C31 C32 C33 -150.9(10) . . . . ?
O11 C32 C33 C34 0.3(13) . . . . ?
C31 C32 C33 C34 -177.0(8) . . . . ?
Gd2 O12 C34 C33 10.0(12) . . . . ?
Gd2 O12 C34 C35 -169.7(5) . . . . ?
C32 C33 C34 O12 4.5(13) . . . . ?
C32 C33 C34 C35 -175.9(8) . . . . ?
O12 C34 C35 F30 55.9(10) . . . . ?
C33 C34 C35 F30 -123.7(9) . . . . ?
O12 C34 C35 F28 177.9(8) . . . . ?
C33 C34 C35 F28 -1.7(12) . . . . ?
O12 C34 C35 F29 -62.1(10) . . . . ?
C33 C34 C35 F29 118.3(9) . . . . ?
Gd1 O8 C22 C23 22.8(11) . . . . ?
Gd1 O8 C22 C21 -160.9(6) . . . . ?
F14 C21 C22 O8 167.8(8) . . . . ?
F15 C21 C22 O8 -68.7(10) . . . . ?
F13 C21 C22 O8 46.6(11) . . . . ?
F14 C21 C22 C23 -15.6(13) . . . . ?
F15 C21 C22 C23 107.9(10) . . . . ?
F13 C21 C22 C23 -136.7(9) . . . . ?
O8 C22 C23 C24 5.7(13) . . . . ?
C21 C22 C23 C24 -170.5(8) . . . . ?
Gd1 O7 C24 C23 -22.2(11) . . . . ?
Gd1 O7 C24 C25 158.9(5) . . . . ?
C22 C23 C24 O7 -4.5(13) . . . . ?
C22 C23 C24 C25 174.4(8) . . . . ?
O7 C24 C25 F16 176.6(7) . . . . ?
C23 C24 C25 F16 -2.4(12) . . . . ?
O7 C24 C25 F18 55.2(10) . . . . ?
C23 C24 C25 F18 -123.9(9) . . . . ?
O7 C24 C25 F17 -63.4(10) . . . . ?
C23 C24 C25 F17 117.5(9) . . . . ?
Gd1 O3 C12 C13 -3.5(15) . . . . ?
Gd1 O3 C12 C11 177.0(6) . . . . ?
F3 C11 C12 O3 -67.9(10) . . . . ?
F2 C11 C12 O3 51.5(14) . . . . ?
F1 C11 C12 O3 174.2(9) . . . . ?
F3 C11 C12 C13 112.6(11) . . . . ?
F2 C11 C12 C13 -128.1(11) . . . . ?
F1 C11 C12 C13 -5.4(14) . . . . ?
O3 C12 C13 C14 0.2(17) . . . . ?
C11 C12 C13 C14 179.6(10) . . . . ?
Gd1 O4 C14 C13 1.0(16) . . . . ?
Gd1 O4 C14 C15 178.5(8) . . . . ?
C12 C13 C14 O4 1.2(18) . . . . ?
C12 C13 C14 C15 -176.2(11) . . . . ?
O4 C14 C15 F4 0.4(17) . . . . ?
C13 C14 C15 F4 178.2(12) . . . . ?
O4 C14 C15 F6 -123.8(14) . . . . ?
C13 C14 C15 F6 54.0(19) . . . . ?
O4 C14 C15 F5 119.8(11) . . . . ?
C13 C14 C15 F5 -62.4(13) . . . . ?
Gd1 O5 C17 C18 8.4(14) . . . . ?
Gd1 O5 C17 C16 -171.2(7) . . . . ?
F9 C16 C17 O5 161.8(11) . . . . ?
F8 C16 C17 O5 38.8(14) . . . . ?
F7 C16 C17 O5 -78.0(11) . . . . ?
F9 C16 C17 C18 -17.9(17) . . . . ?
F8 C16 C17 C18 -140.8(10) . . . . ?
F7 C16 C17 C18 102.4(10) . . . . ?
O5 C17 C18 C19 2.3(16) . . . . ?
C16 C17 C18 C19 -178.1(10) . . . . ?
Gd1 O6 C19 C18 -11.9(13) . . . . ?
Gd1 O6 C19 C20 169.3(5) . . . . ?
C17 C18 C19 O6 -0.8(14) . . . . ?
C17 C18 C19 C20 177.9(8) . . . . ?
O6 C19 C20 F10 -175.4(8) . . . . ?
C18 C19 C20 F10 5.7(13) . . . . ?
O6 C19 C20 F11 -51.7(10) . . . . ?
C18 C19 C20 F11 129.4(9) . . . . ?
O6 C19 C20 F12 63.2(10) . . . . ?
C18 C19 C20 F12 -115.6(9) . . . . ?
C41' Cl2' C41' Cl1' 7(4) 2_556 . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.508
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_n140702b
_audit_block_doi                 10.5517/cc14hr9p
_database_code_depnum_ccdc_archive 'CCDC 1057822'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H26 Cl F36 N5 O16 Tb2'
_chemical_formula_weight         1875.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   25.7269(15)
_cell_length_b                   24.4137(14)
_cell_length_c                   23.2052(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.7940(10)
_cell_angle_gamma                90.00
_cell_volume                     12520.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7224
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.7096
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36055
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11018
_reflns_number_gt                9190
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0318P)²+90.7084P] 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         11018
_refine_ls_number_parameters     924
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.040
_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
Tb1 Tb 0.332625(10) 0.779058(9) 0.336349(12) 0.01711(7) Uani 1 1 d . . .
Tb2 Tb 0.302394(10) 0.490666(9) 0.246065(12) 0.01745(7) Uani 1 1 d . . .
F1 F 0.4150(2) 0.91154(18) 0.2386(3) 0.0829(16) Uani 1 1 d . . .
F2 F 0.32405(18) 0.94009(13) 0.1848(2) 0.0559(11) Uani 1 1 d . . .
F3 F 0.3610(2) 0.89539(16) 0.1357(3) 0.0762(15) Uani 1 1 d . . .
F4 F 0.3032(3) 0.71088(19) 0.0874(2) 0.0877(17) Uani 1 1 d . . .
F5 F 0.2262(2) 0.7015(3) 0.0962(3) 0.111(2) Uani 1 1 d . . .
F6 F 0.3040(3) 0.65913(16) 0.1596(2) 0.0906(18) Uani 1 1 d . . .
F7 F 0.5359(4) 0.8248(2) 0.3238(5) 0.178(4) Uani 1 1 d . . .
F8 F 0.5093(2) 0.7430(2) 0.3171(3) 0.0830(15) Uani 1 1 d . . .
F9 F 0.5719(2) 0.7758(3) 0.4122(4) 0.146(3) Uani 1 1 d . . .
F10 F 0.50907(19) 0.94798(17) 0.4722(3) 0.0849(16) Uani 1 1 d . . .
F11 F 0.4594(2) 0.91836(17) 0.5143(2) 0.0735(14) Uani 1 1 d . . .
F12 F 0.41470(18) 0.96623(14) 0.4253(2) 0.0694(14) Uani 1 1 d . . .
F13 F 0.50946(17) 0.7481(2) 0.5562(2) 0.0674(12) Uani 1 1 d . . .
F14 F 0.4602(2) 0.67847(18) 0.5550(2) 0.0797(15) Uani 1 1 d . . .
F15 F 0.4716(2) 0.7454(2) 0.61989(19) 0.0811(16) Uani 1 1 d . . .
F16 F 0.2991(3) 0.8511(3) 0.5486(2) 0.145(3) Uani 1 1 d . . .
F17 F 0.24486(19) 0.88148(16) 0.4490(2) 0.0589(11) Uani 1 1 d . . .
F18 F 0.2248(2) 0.8040(2) 0.4736(3) 0.0913(19) Uani 1 1 d . . .
F19 F 0.3406(3) 0.59288(17) 0.4367(3) 0.109(2) Uani 1 1 d . . .
F20 F 0.2481(3) 0.5752(3) 0.4041(2) 0.135(3) Uani 1 1 d . . .
F21 F 0.31824(16) 0.54039(13) 0.49355(16) 0.0385(8) Uani 1 1 d . . .
F22 F 0.3622(3) 0.35594(16) 0.4757(2) 0.098(2) Uani 1 1 d . . .
F23 F 0.40176(18) 0.34544(16) 0.4167(3) 0.0773(15) Uani 1 1 d . . .
F24 F 0.31347(16) 0.31844(13) 0.38053(18) 0.0496(10) Uani 1 1 d . . .
F25 F 0.51375(14) 0.51431(12) 0.42431(16) 0.0343(7) Uani 1 1 d . . .
F26 F 0.49974(15) 0.43904(14) 0.46280(16) 0.0424(8) Uani 1 1 d . . .
F27 F 0.55323(14) 0.43955(14) 0.41620(18) 0.0446(9) Uani 1 1 d . . .
F28 F 0.34849(13) 0.31679(11) 0.17362(15) 0.0288(7) Uani 1 1 d . . .
F29 F 0.41105(19) 0.36509(15) 0.1615(2) 0.0579(11) Uani 1 1 d . . .
F30 F 0.44304(15) 0.30980(14) 0.2448(2) 0.0549(11) Uani 1 1 d . . .
F31 F 0.42939(19) 0.61293(16) 0.2030(2) 0.0627(11) Uani 1 1 d . . .
F32 F 0.3997(2) 0.5942(2) 0.1002(2) 0.0762(14) Uani 1 1 d . . .
F33 F 0.45566(18) 0.53783(19) 0.1781(2) 0.0619(11) Uani 1 1 d . . .
F34 F 0.2032(2) 0.5182(3) -0.0356(2) 0.0931(18) Uani 1 1 d . . .
F35 F 0.1587(2) 0.5532(2) 0.0103(2) 0.102(2) Uani 1 1 d . . .
F36 F 0.1621(3) 0.4683(3) 0.0024(2) 0.107(2) Uani 1 1 d . . .
O1 O 0.33320(15) 0.85063(13) 0.25935(18) 0.0252(8) Uani 1 1 d . . .
O2 O 0.29459(15) 0.74298(14) 0.22739(17) 0.0232(8) Uani 1 1 d . . .
O3 O 0.42590(16) 0.77569(14) 0.3404(2) 0.0309(9) Uani 1 1 d . . .
O4 O 0.38714(16) 0.85859(14) 0.39578(19) 0.0303(9) Uani 1 1 d . . .
O5 O 0.39762(15) 0.74922(13) 0.44591(17) 0.0238(8) Uani 1 1 d . . .
O6 O 0.29220(15) 0.80750(14) 0.40457(17) 0.0244(8) Uani 1 1 d . . .
O7 O 0.27994(15) 0.51947(13) 0.32829(17) 0.0219(8) Uani 1 1 d . . .
O8 O 0.30932(15) 0.41338(13) 0.31934(17) 0.0205(7) Uani 1 1 d . . .
O9 O 0.40391(15) 0.48155(13) 0.33509(17) 0.0207(7) Uani 1 1 d . . .
O10 O 0.34165(15) 0.41275(13) 0.22054(16) 0.0204(7) Uani 1 1 d . . .
O11 O 0.36328(16) 0.52704(14) 0.20715(18) 0.0272(8) Uani 1 1 d . . .
O12 O 0.24735(17) 0.48728(14) 0.12679(18) 0.0300(9) Uani 1 1 d . . .
O13 O 0.25362(14) 0.71660(12) 0.32230(17) 0.0189(7) Uani 1 1 d . . .
O14 O 0.23114(15) 0.56437(13) 0.19493(16) 0.0219(8) Uani 1 1 d . . .
O15 O 0.23889(14) 0.82819(13) 0.27724(17) 0.0207(7) Uani 1 1 d . . .
H15A H 0.2247 0.8383 0.3045 0.031 Uiso 1 1 d R . .
H15B H 0.2209 0.8516 0.2405 0.031 Uiso 1 1 d R . .
O16 O 0.20654(15) 0.44547(13) 0.20053(18) 0.0257(8) Uani 1 1 d . . .
H16A H 0.1939 0.4195 0.2219 0.039 Uiso 1 1 d R . .
H16B H 0.1870 0.4387 0.1610 0.039 Uiso 1 1 d R . .
N1 N 0.22919(17) 0.67760(15) 0.2805(2) 0.0171(8) Uani 1 1 d . . .
N2 N 0.21848(17) 0.60534(15) 0.2201(2) 0.0193(9) Uani 1 1 d . . .
N3 N 0.36344(17) 0.67320(16) 0.3388(2) 0.0192(9) Uani 1 1 d . . .
N4 N 0.34773(18) 0.58638(16) 0.2994(2) 0.0196(9) Uani 1 1 d . . .
N5 N 0.40723(18) 0.59576(17) 0.3410(2) 0.0236(9) Uani 1 1 d . . .
C1 C 0.3598(3) 0.8986(2) 0.1913(4) 0.0425(16) Uani 1 1 d . . .
C2 C 0.3389(2) 0.8460(2) 0.2090(3) 0.0284(12) Uani 1 1 d . . .
C3 C 0.3282(3) 0.7996(2) 0.1700(3) 0.0313(13) Uani 1 1 d . . .
H3 H 0.3371 0.8002 0.1359 0.038 Uiso 1 1 calc R . .
C4 C 0.3046(2) 0.7526(2) 0.1808(3) 0.0274(12) Uani 1 1 d . . .
C5 C 0.2852(3) 0.7063(3) 0.1301(3) 0.0416(15) Uani 1 1 d . . .
C6 C 0.5230(4) 0.7864(3) 0.3541(6) 0.079(3) Uani 1 1 d . . .
C7 C 0.4719(3) 0.8051(2) 0.3663(4) 0.0429(17) Uani 1 1 d . . .
C8 C 0.4820(3) 0.8526(2) 0.4036(4) 0.0488(18) Uani 1 1 d . . .
H8 H 0.5194 0.8698 0.4216 0.059 Uiso 1 1 calc R . .
C9 C 0.4391(3) 0.8753(2) 0.4149(3) 0.0370(15) Uani 1 1 d . . .
C10 C 0.4559(3) 0.9276(3) 0.4565(4) 0.0501(19) Uani 1 1 d . . .
C11 C 0.4616(3) 0.7331(3) 0.5601(3) 0.0461(16) Uani 1 1 d . . .
C12 C 0.4039(2) 0.7582(2) 0.5020(3) 0.0265(12) Uani 1 1 d . . .
C13 C 0.3658(3) 0.7864(2) 0.5170(3) 0.0376(14) Uani 1 1 d . . .
H13 H 0.3761 0.7906 0.5615 0.045 Uiso 1 1 calc R . .
C14 C 0.3117(3) 0.8086(2) 0.4655(3) 0.0317(13) Uani 1 1 d . . .
C15 C 0.2706(4) 0.8370(3) 0.4854(3) 0.057(2) Uani 1 1 d . . .
C16 C 0.3018(4) 0.5537(3) 0.4317(3) 0.0489(18) Uani 1 1 d . . .
C17 C 0.3028(2) 0.5074(2) 0.3890(3) 0.0240(11) Uani 1 1 d . . .
C18 C 0.3283(2) 0.4577(2) 0.4192(3) 0.0236(11) Uani 1 1 d . . .
H18 H 0.3462 0.4538 0.4654 0.028 Uiso 1 1 calc R . .
C19 C 0.3271(2) 0.41353(19) 0.3806(3) 0.0208(11) Uani 1 1 d . . .
C20 C 0.3506(3) 0.3582(2) 0.4152(3) 0.0302(13) Uani 1 1 d . . .
C21 C 0.5046(2) 0.4599(2) 0.4132(3) 0.0291(12) Uani 1 1 d . . .
C22 C 0.4461(2) 0.44955(19) 0.3459(3) 0.0207(11) Uani 1 1 d . . .
C23 C 0.4456(2) 0.4071(2) 0.3067(3) 0.0241(11) Uani 1 1 d . . .
H23 H 0.4812 0.3876 0.3203 0.029 Uiso 1 1 calc R . .
C24 C 0.3935(2) 0.39225(19) 0.2471(3) 0.0206(11) Uani 1 1 d . . .
C25 C 0.3998(2) 0.3454(2) 0.2064(3) 0.0291(13) Uani 1 1 d . . .
C26 C 0.4100(3) 0.5731(3) 0.1583(3) 0.0460(16) Uani 1 1 d . . .
C27 C 0.3543(3) 0.5448(2) 0.1525(3) 0.0309(13) Uani 1 1 d . . .
C28 C 0.3016(3) 0.5411(2) 0.0908(3) 0.0360(14) Uani 1 1 d . . .
H28 H 0.2996 0.5580 0.0538 0.043 Uiso 1 1 calc R . .
C29 C 0.2522(3) 0.5131(2) 0.0830(3) 0.0350(15) Uani 1 1 d . . .
C30 C 0.1944(3) 0.5142(3) 0.0145(3) 0.0526(19) Uani 1 1 d . . .
C31 C 0.2585(2) 0.63938(18) 0.2665(2) 0.0165(10) Uani 1 1 d . . .
C32 C 0.1614(2) 0.67336(19) 0.2368(3) 0.0241(12) Uani 1 1 d . . .
C33 C 0.1345(3) 0.6751(2) 0.2819(3) 0.0381(15) Uani 1 1 d . . .
H33A H 0.1505 0.6454 0.3133 0.057 Uiso 1 1 calc R . .
H33B H 0.0913 0.6718 0.2550 0.057 Uiso 1 1 calc R . .
H33C H 0.1448 0.7092 0.3058 0.057 Uiso 1 1 calc R . .
C34 C 0.1421(3) 0.7222(2) 0.1902(3) 0.0369(15) Uani 1 1 d . . .
H34A H 0.1535 0.7553 0.2162 0.055 Uiso 1 1 calc R . .
H34B H 0.0990 0.7215 0.1606 0.055 Uiso 1 1 calc R . .
H34C H 0.1615 0.7208 0.1643 0.055 Uiso 1 1 calc R . .
C35 C 0.1544(2) 0.6167(2) 0.2011(3) 0.0279(12) Uani 1 1 d . . .
C36 C 0.1157(3) 0.6175(3) 0.1257(3) 0.0481(18) Uani 1 1 d . . .
H36A H 0.1322 0.6431 0.1079 0.072 Uiso 1 1 calc R . .
H36B H 0.0753 0.6283 0.1128 0.072 Uiso 1 1 calc R . .
H36C H 0.1149 0.5816 0.1084 0.072 Uiso 1 1 calc R . .
C37 C 0.1367(3) 0.5690(2) 0.2306(4) 0.0432(16) Uani 1 1 d . . .
H37A H 0.1424 0.5350 0.2137 0.065 Uiso 1 1 calc R . .
H37B H 0.0950 0.5726 0.2178 0.065 Uiso 1 1 calc R . .
H37C H 0.1616 0.5695 0.2786 0.065 Uiso 1 1 calc R . .
C38 C 0.3234(2) 0.63376(18) 0.3005(2) 0.0162(10) Uani 1 1 d . . .
C39 C 0.4165(2) 0.6473(2) 0.3644(3) 0.0242(11) Uani 1 1 d . . .
C40 C 0.4784(2) 0.6657(2) 0.4145(3) 0.0342(14) Uani 1 1 d . . .
H40A H 0.4763 0.6997 0.4340 0.051 Uiso 1 1 calc R . .
H40B H 0.5015 0.6708 0.3930 0.051 Uiso 1 1 calc R . .
H40C H 0.4976 0.6386 0.4491 0.051 Uiso 1 1 calc R . .
C41 C 0.5558(7) 0.0561(4) 0.3372(10) 0.085(5) Uani 0.50 1 d PDU . .
H41A H 0.5970 0.0536 0.3747 0.102 Uiso 0.50 1 calc PR . .
H41B H 0.5581 0.0529 0.2969 0.102 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.5211(3) -0.0002(2) 0.3403(4) 0.143(3) Uani 0.50 1 d PDU . .
Cl2 Cl 0.53373(19) 0.1199(2) 0.3377(2) 0.0821(13) Uani 0.50 1 d PDU . .


_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 O5 2.332(3) . ?
Tb1 O3 2.355(3) . ?
Tb1 O2 2.365(3) . ?
Tb1 O4 2.379(3) . ?
Tb1 O15 2.398(3) . ?
Tb1 O6 2.399(3) . ?
Tb1 O13 2.426(3) . ?
Tb1 O1 2.505(3) . ?
Tb1 N3 2.695(4) . ?
Tb2 O11 2.346(4) . ?
Tb2 O7 2.366(3) . ?
Tb2 O10 2.367(3) . ?
Tb2 O9 2.369(3) . ?
Tb2 O12 2.379(4) . ?
Tb2 O16 2.397(3) . ?
Tb2 O14 2.404(3) . ?
Tb2 O8 2.485(3) . ?
Tb2 N4 2.622(4) . ?
F1 C1 1.314(8) . ?
F2 C1 1.323(7) . ?
F3 C1 1.309(7) . ?
F4 C5 1.297(7) . ?
F5 C5 1.311(8) . ?
F6 C5 1.301(7) . ?
F7 C6 1.312(10) . ?
F8 C6 1.294(10) . ?
F9 C6 1.315(12) . ?
F10 C10 1.320(8) . ?
F11 C10 1.317(9) . ?
F12 C10 1.322(7) . ?
F13 C11 1.331(8) . ?
F14 C11 1.338(8) . ?
F15 C11 1.309(7) . ?
F16 C15 1.305(8) . ?
F17 C15 1.327(8) . ?
F18 C15 1.336(10) . ?
F19 C16 1.342(9) . ?
F20 C16 1.300(9) . ?
F21 C16 1.313(7) . ?
F22 C20 1.279(7) . ?
F23 C20 1.335(7) . ?
F24 C20 1.309(6) . ?
F25 C21 1.352(6) . ?
F26 C21 1.321(6) . ?
F27 C21 1.314(6) . ?
F28 C25 1.334(6) . ?
F29 C25 1.307(7) . ?
F30 C25 1.332(6) . ?
F31 C26 1.319(8) . ?
F32 C26 1.336(7) . ?
F33 C26 1.334(8) . ?
F34 C30 1.296(8) . ?
F35 C30 1.293(8) . ?
F36 C30 1.335(9) . ?
O1 C2 1.256(6) . ?
O2 C4 1.255(6) . ?
O3 C7 1.245(7) . ?
O4 C9 1.242(6) . ?
O5 C12 1.246(6) . ?
O6 C14 1.235(6) . ?
O7 C17 1.252(6) . ?
O8 C19 1.250(6) . ?
O9 C22 1.254(6) . ?
O10 C24 1.252(6) . ?
O11 C27 1.246(6) . ?
O12 C29 1.254(7) . ?
O13 N1 1.272(5) . ?
O14 N2 1.281(5) . ?
O15 H15A 0.9104 . ?
O15 H15B 0.9290 . ?
O16 H16A 0.9562 . ?
O16 H16B 0.8065 . ?
N1 C31 1.340(6) . ?
N1 C32 1.507(6) . ?
N2 C31 1.332(6) . ?
N2 C35 1.498(6) . ?
N3 C39 1.335(6) . ?
N3 C38 1.356(6) . ?
N4 C38 1.321(6) . ?
N4 N5 1.347(6) . ?
N5 C39 1.344(6) . ?
C1 C2 1.526(7) . ?
C2 C3 1.386(8) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.519(8) . ?
C6 C7 1.548(10) . ?
C7 C8 1.389(9) . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.523(9) . ?
C11 C12 1.532(8) . ?
C12 C13 1.381(8) . ?
C13 C14 1.399(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.519(8) . ?
C16 C17 1.513(8) . ?
C17 C18 1.387(7) . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.530(7) . ?
C21 C22 1.536(7) . ?
C22 C23 1.376(7) . ?
C23 C24 1.393(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.544(7) . ?
C26 C27 1.533(9) . ?
C27 C28 1.381(8) . ?
C28 C29 1.373(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.524(9) . ?
C31 C38 1.443(6) . ?
C32 C34 1.512(7) . ?
C32 C33 1.522(8) . ?
C32 C35 1.575(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.506(8) . ?
C35 C37 1.533(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.482(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Cl2 1.660(9) . ?
C41 Cl1 1.661(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tb1 O3 78.37(13) . . ?
O5 Tb1 O2 136.27(11) . . ?
O3 Tb1 O2 83.39(13) . . ?
O5 Tb1 O4 75.05(12) . . ?
O3 Tb1 O4 73.68(13) . . ?
O2 Tb1 O4 136.24(12) . . ?
O5 Tb1 O15 136.86(12) . . ?
O3 Tb1 O15 138.27(12) . . ?
O2 Tb1 O15 80.23(11) . . ?
O4 Tb1 O15 92.59(12) . . ?
O5 Tb1 O6 71.46(12) . . ?
O3 Tb1 O6 139.57(13) . . ?
O2 Tb1 O6 137.00(11) . . ?
O4 Tb1 O6 72.98(12) . . ?
O15 Tb1 O6 65.40(11) . . ?
O5 Tb1 O13 91.95(11) . . ?
O3 Tb1 O13 138.61(11) . . ?
O2 Tb1 O13 76.27(11) . . ?
O4 Tb1 O13 142.73(12) . . ?
O15 Tb1 O13 73.10(11) . . ?
O6 Tb1 O13 69.76(11) . . ?
O5 Tb1 O1 137.13(12) . . ?
O3 Tb1 O1 71.01(12) . . ?
O2 Tb1 O1 69.35(11) . . ?
O4 Tb1 O1 68.10(12) . . ?
O15 Tb1 O1 67.32(11) . . ?
O6 Tb1 O1 115.57(11) . . ?
O13 Tb1 O1 130.78(11) . . ?
O5 Tb1 N3 68.82(12) . . ?
O3 Tb1 N3 71.51(11) . . ?
O2 Tb1 N3 67.75(12) . . ?
O4 Tb1 N3 133.69(12) . . ?
O15 Tb1 N3 133.67(11) . . ?
O6 Tb1 N3 119.08(12) . . ?
O13 Tb1 N3 67.51(11) . . ?
O1 Tb1 N3 125.07(12) . . ?
O11 Tb2 O7 133.21(12) . . ?
O11 Tb2 O10 75.72(11) . . ?
O7 Tb2 O10 138.80(11) . . ?
O11 Tb2 O9 73.51(12) . . ?
O7 Tb2 O9 86.56(11) . . ?
O10 Tb2 O9 73.84(11) . . ?
O11 Tb2 O12 71.48(13) . . ?
O7 Tb2 O12 134.66(12) . . ?
O10 Tb2 O12 75.94(12) . . ?
O9 Tb2 O12 138.16(12) . . ?
O11 Tb2 O16 138.01(12) . . ?
O7 Tb2 O16 82.61(12) . . ?
O10 Tb2 O16 89.67(11) . . ?
O9 Tb2 O16 140.09(11) . . ?
O12 Tb2 O16 66.79(13) . . ?
O11 Tb2 O14 91.00(12) . . ?
O7 Tb2 O14 74.71(11) . . ?
O10 Tb2 O14 142.50(11) . . ?
O9 Tb2 O14 136.24(11) . . ?
O12 Tb2 O14 66.58(11) . . ?
O16 Tb2 O14 76.97(11) . . ?
O11 Tb2 O8 136.28(11) . . ?
O7 Tb2 O8 68.61(11) . . ?
O10 Tb2 O8 70.77(11) . . ?
O9 Tb2 O8 70.80(11) . . ?
O12 Tb2 O8 124.14(12) . . ?
O16 Tb2 O8 69.46(11) . . ?
O14 Tb2 O8 132.50(11) . . ?
O11 Tb2 N4 67.76(12) . . ?
O7 Tb2 N4 65.63(12) . . ?
O10 Tb2 N4 133.70(12) . . ?
O9 Tb2 N4 69.31(11) . . ?
O12 Tb2 N4 115.88(12) . . ?
O16 Tb2 N4 136.62(12) . . ?
O14 Tb2 N4 66.95(11) . . ?
O8 Tb2 N4 119.66(11) . . ?
C2 O1 Tb1 130.4(3) . . ?
C4 O2 Tb1 134.1(3) . . ?
C7 O3 Tb1 134.2(4) . . ?
C9 O4 Tb1 133.1(4) . . ?
C12 O5 Tb1 136.2(3) . . ?
C14 O6 Tb1 134.7(3) . . ?
C17 O7 Tb2 132.0(3) . . ?
C19 O8 Tb2 129.2(3) . . ?
C22 O9 Tb2 133.5(3) . . ?
C24 O10 Tb2 133.0(3) . . ?
C27 O11 Tb2 135.4(4) . . ?
C29 O12 Tb2 132.7(4) . . ?
N1 O13 Tb1 128.7(3) . . ?
N2 O14 Tb2 131.8(3) . . ?
Tb1 O15 H15A 112.4 . . ?
Tb1 O15 H15B 135.6 . . ?
H15A O15 H15B 106.5 . . ?
Tb2 O16 H16A 128.4 . . ?
Tb2 O16 H16B 119.7 . . ?
H16A O16 H16B 106.1 . . ?
O13 N1 C31 125.9(4) . . ?
O13 N1 C32 120.9(4) . . ?
C31 N1 C32 113.0(4) . . ?
O14 N2 C31 125.7(4) . . ?
O14 N2 C35 120.5(4) . . ?
C31 N2 C35 113.6(4) . . ?
C39 N3 C38 102.5(4) . . ?
C39 N3 Tb1 133.3(3) . . ?
C38 N3 Tb1 123.4(3) . . ?
C38 N4 N5 102.3(4) . . ?
C38 N4 Tb2 133.5(3) . . ?
N5 N4 Tb2 123.9(3) . . ?
C39 N5 N4 110.5(4) . . ?
F3 C1 F1 106.0(5) . . ?
F3 C1 F2 107.5(5) . . ?
F1 C1 F2 107.6(6) . . ?
F3 C1 C2 113.9(5) . . ?
F1 C1 C2 110.8(5) . . ?
F2 C1 C2 110.8(5) . . ?
O1 C2 C3 127.0(5) . . ?
O1 C2 C1 113.6(5) . . ?
C3 C2 C1 119.4(5) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
O2 C4 C3 128.0(5) . . ?
O2 C4 C5 113.4(5) . . ?
C3 C4 C5 118.5(5) . . ?
F4 C5 F6 107.3(6) . . ?
F4 C5 F5 107.9(6) . . ?
F6 C5 F5 103.8(6) . . ?
F4 C5 C4 115.2(5) . . ?
F6 C5 C4 111.4(5) . . ?
F5 C5 C4 110.6(5) . . ?
F8 C6 F7 106.7(9) . . ?
F8 C6 F9 108.2(7) . . ?
F7 C6 F9 108.6(8) . . ?
F8 C6 C7 113.2(6) . . ?
F7 C6 C7 110.9(6) . . ?
F9 C6 C7 109.0(9) . . ?
O3 C7 C8 127.6(6) . . ?
O3 C7 C6 115.4(6) . . ?
C8 C7 C6 117.0(6) . . ?
C9 C8 C7 122.9(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
O4 C9 C8 128.4(6) . . ?
O4 C9 C10 114.0(6) . . ?
C8 C9 C10 117.6(5) . . ?
F11 C10 F10 105.2(5) . . ?
F11 C10 F12 107.4(6) . . ?
F10 C10 F12 108.1(6) . . ?
F11 C10 C9 110.5(5) . . ?
F10 C10 C9 114.1(6) . . ?
F12 C10 C9 111.2(5) . . ?
F15 C11 F13 108.8(6) . . ?
F15 C11 F14 107.7(6) . . ?
F13 C11 F14 104.6(6) . . ?
F15 C11 C12 114.7(5) . . ?
F13 C11 C12 110.1(5) . . ?
F14 C11 C12 110.5(5) . . ?
O5 C12 C13 128.4(5) . . ?
O5 C12 C11 113.5(5) . . ?
C13 C12 C11 118.0(5) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O6 C14 C13 127.8(5) . . ?
O6 C14 C15 114.9(5) . . ?
C13 C14 C15 117.3(5) . . ?
F16 C15 F17 108.0(7) . . ?
F16 C15 F18 108.6(7) . . ?
F17 C15 F18 105.2(6) . . ?
F16 C15 C14 112.6(6) . . ?
F17 C15 C14 112.2(6) . . ?
F18 C15 C14 109.9(6) . . ?
F20 C16 F21 107.8(6) . . ?
F20 C16 F19 108.2(6) . . ?
F21 C16 F19 105.8(6) . . ?
F20 C16 C17 110.4(6) . . ?
F21 C16 C17 115.3(5) . . ?
F19 C16 C17 109.2(5) . . ?
O7 C17 C18 127.2(5) . . ?
O7 C17 C16 113.9(5) . . ?
C18 C17 C16 118.9(5) . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O8 C19 C18 127.5(5) . . ?
O8 C19 C20 114.2(4) . . ?
C18 C19 C20 118.2(4) . . ?
F22 C20 F24 109.3(5) . . ?
F22 C20 F23 106.8(5) . . ?
F24 C20 F23 104.1(5) . . ?
F22 C20 C19 114.9(5) . . ?
F24 C20 C19 111.3(4) . . ?
F23 C20 C19 109.8(4) . . ?
F27 C21 F26 108.7(4) . . ?
F27 C21 F25 107.0(4) . . ?
F26 C21 F25 107.3(4) . . ?
F27 C21 C22 113.7(4) . . ?
F26 C21 C22 110.0(4) . . ?
F25 C21 C22 109.8(4) . . ?
O9 C22 C23 128.6(5) . . ?
O9 C22 C21 113.5(4) . . ?
C23 C22 C21 117.9(4) . . ?
C22 C23 C24 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
O10 C24 C23 128.8(5) . . ?
O10 C24 C25 114.4(4) . . ?
C23 C24 C25 116.8(4) . . ?
F29 C25 F30 108.8(5) . . ?
F29 C25 F28 107.3(5) . . ?
F30 C25 F28 106.5(4) . . ?
F29 C25 C24 110.5(4) . . ?
F30 C25 C24 112.8(5) . . ?
F28 C25 C24 110.7(4) . . ?
F31 C26 F33 107.1(6) . . ?
F31 C26 F32 108.0(6) . . ?
F33 C26 F32 106.4(5) . . ?
F31 C26 C27 111.2(5) . . ?
F33 C26 C27 110.9(5) . . ?
F32 C26 C27 112.9(6) . . ?
O11 C27 C28 127.2(5) . . ?
O11 C27 C26 112.9(5) . . ?
C28 C27 C26 119.9(5) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
O12 C29 C28 127.8(5) . . ?
O12 C29 C30 114.0(6) . . ?
C28 C29 C30 118.2(6) . . ?
F35 C30 F34 108.7(6) . . ?
F35 C30 F36 105.2(7) . . ?
F34 C30 F36 104.5(6) . . ?
F35 C30 C29 111.5(6) . . ?
F34 C30 C29 114.3(6) . . ?
F36 C30 C29 112.0(6) . . ?
N2 C31 N1 109.4(4) . . ?
N2 C31 C38 125.6(4) . . ?
N1 C31 C38 124.8(4) . . ?
N1 C32 C34 105.7(4) . . ?
N1 C32 C33 108.2(4) . . ?
C34 C32 C33 111.8(5) . . ?
N1 C32 C35 101.2(4) . . ?
C34 C32 C35 114.2(5) . . ?
C33 C32 C35 114.6(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 108.5(5) . . ?
N2 C35 C37 105.2(4) . . ?
C36 C35 C37 110.9(5) . . ?
N2 C35 C32 101.3(4) . . ?
C36 C35 C32 115.4(5) . . ?
C37 C35 C32 114.4(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N3 115.2(4) . . ?
N4 C38 C31 120.0(4) . . ?
N3 C38 C31 124.7(4) . . ?
N3 C39 N5 109.5(4) . . ?
N3 C39 C40 130.5(5) . . ?
N5 C39 C40 119.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl2 C41 Cl1 125.7(8) . . ?
Cl2 C41 H41A 105.9 . . ?
Cl1 C41 H41A 105.9 . . ?
Cl2 C41 H41B 105.9 . . ?
Cl1 C41 H41B 105.9 . . ?
H41A C41 H41B 106.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Tb1 O1 C2 107.0(4) . . . . ?
O3 Tb1 O1 C2 60.2(4) . . . . ?
O2 Tb1 O1 C2 -29.8(4) . . . . ?
O4 Tb1 O1 C2 139.7(4) . . . . ?
O15 Tb1 O1 C2 -117.6(4) . . . . ?
O6 Tb1 O1 C2 -163.1(4) . . . . ?
O13 Tb1 O1 C2 -78.5(4) . . . . ?
N3 Tb1 O1 C2 10.8(5) . . . . ?
O5 Tb1 O2 C4 -107.1(4) . . . . ?
O3 Tb1 O2 C4 -41.6(4) . . . . ?
O4 Tb1 O2 C4 16.4(5) . . . . ?
O15 Tb1 O2 C4 99.8(4) . . . . ?
O6 Tb1 O2 C4 136.3(4) . . . . ?
O13 Tb1 O2 C4 174.7(5) . . . . ?
O1 Tb1 O2 C4 30.5(4) . . . . ?
N3 Tb1 O2 C4 -114.3(5) . . . . ?
O5 Tb1 O3 C7 -75.2(5) . . . . ?
O2 Tb1 O3 C7 144.8(5) . . . . ?
O4 Tb1 O3 C7 2.5(5) . . . . ?
O15 Tb1 O3 C7 77.5(6) . . . . ?
O6 Tb1 O3 C7 -33.1(6) . . . . ?
O13 Tb1 O3 C7 -154.7(5) . . . . ?
O1 Tb1 O3 C7 74.4(5) . . . . ?
N3 Tb1 O3 C7 -146.5(6) . . . . ?
O5 Tb1 O4 C9 77.7(5) . . . . ?
O3 Tb1 O4 C9 -4.3(5) . . . . ?
O2 Tb1 O4 C9 -65.7(5) . . . . ?
O15 Tb1 O4 C9 -144.2(5) . . . . ?
O6 Tb1 O4 C9 152.5(5) . . . . ?
O13 Tb1 O4 C9 150.7(5) . . . . ?
O1 Tb1 O4 C9 -79.9(5) . . . . ?
N3 Tb1 O4 C9 38.3(6) . . . . ?
O3 Tb1 O5 C12 140.7(5) . . . . ?
O2 Tb1 O5 C12 -151.9(4) . . . . ?
O4 Tb1 O5 C12 64.7(5) . . . . ?
O15 Tb1 O5 C12 -12.8(5) . . . . ?
O6 Tb1 O5 C12 -12.0(5) . . . . ?
O13 Tb1 O5 C12 -79.9(5) . . . . ?
O1 Tb1 O5 C12 96.0(5) . . . . ?
N3 Tb1 O5 C12 -144.8(5) . . . . ?
O5 Tb1 O6 C14 10.9(5) . . . . ?
O3 Tb1 O6 C14 -32.9(6) . . . . ?
O2 Tb1 O6 C14 150.2(5) . . . . ?
O4 Tb1 O6 C14 -68.6(5) . . . . ?
O15 Tb1 O6 C14 -169.7(5) . . . . ?
O13 Tb1 O6 C14 110.2(5) . . . . ?
O1 Tb1 O6 C14 -123.2(5) . . . . ?
N3 Tb1 O6 C14 62.4(5) . . . . ?
O11 Tb2 O7 C17 -94.4(4) . . . . ?
O10 Tb2 O7 C17 29.6(5) . . . . ?
O9 Tb2 O7 C17 -30.9(4) . . . . ?
O12 Tb2 O7 C17 157.2(4) . . . . ?
O16 Tb2 O7 C17 110.5(4) . . . . ?
O14 Tb2 O7 C17 -171.0(4) . . . . ?
O8 Tb2 O7 C17 39.8(4) . . . . ?
N4 Tb2 O7 C17 -99.8(4) . . . . ?
O11 Tb2 O8 C19 95.5(4) . . . . ?
O7 Tb2 O8 C19 -35.3(4) . . . . ?
O10 Tb2 O8 C19 137.6(4) . . . . ?
O9 Tb2 O8 C19 58.6(4) . . . . ?
O12 Tb2 O8 C19 -165.6(4) . . . . ?
O16 Tb2 O8 C19 -125.3(4) . . . . ?
O14 Tb2 O8 C19 -77.3(4) . . . . ?
N4 Tb2 O8 C19 7.5(4) . . . . ?
O11 Tb2 O9 C22 -75.7(4) . . . . ?
O7 Tb2 O9 C22 147.2(4) . . . . ?
O10 Tb2 O9 C22 3.8(4) . . . . ?
O12 Tb2 O9 C22 -41.5(5) . . . . ?
O16 Tb2 O9 C22 73.0(5) . . . . ?
O14 Tb2 O9 C22 -149.2(4) . . . . ?
O8 Tb2 O9 C22 78.6(4) . . . . ?
N4 Tb2 O9 C22 -147.6(4) . . . . ?
O11 Tb2 O10 C24 69.9(4) . . . . ?
O7 Tb2 O10 C24 -71.5(5) . . . . ?
O9 Tb2 O10 C24 -6.7(4) . . . . ?
O12 Tb2 O10 C24 144.0(4) . . . . ?
O16 Tb2 O10 C24 -149.9(4) . . . . ?
O14 Tb2 O10 C24 142.3(4) . . . . ?
O8 Tb2 O10 C24 -81.6(4) . . . . ?
N4 Tb2 O10 C24 31.5(5) . . . . ?
O7 Tb2 O11 C27 -117.5(5) . . . . ?
O10 Tb2 O11 C27 96.8(5) . . . . ?
O9 Tb2 O11 C27 173.8(5) . . . . ?
O12 Tb2 O11 C27 17.1(4) . . . . ?
O16 Tb2 O11 C27 23.7(5) . . . . ?
O14 Tb2 O11 C27 -47.7(5) . . . . ?
O8 Tb2 O11 C27 137.5(4) . . . . ?
N4 Tb2 O11 C27 -112.3(5) . . . . ?
O11 Tb2 O12 C29 -21.5(4) . . . . ?
O7 Tb2 O12 C29 111.7(5) . . . . ?
O10 Tb2 O12 C29 -100.8(5) . . . . ?
O9 Tb2 O12 C29 -56.1(5) . . . . ?
O16 Tb2 O12 C29 163.4(5) . . . . ?
O14 Tb2 O12 C29 78.0(4) . . . . ?
O8 Tb2 O12 C29 -155.4(4) . . . . ?
N4 Tb2 O12 C29 31.2(5) . . . . ?
O5 Tb1 O13 N1 -118.8(3) . . . . ?
O3 Tb1 O13 N1 -44.2(4) . . . . ?
O2 Tb1 O13 N1 18.6(3) . . . . ?
O4 Tb1 O13 N1 173.7(3) . . . . ?
O15 Tb1 O13 N1 102.4(3) . . . . ?
O6 Tb1 O13 N1 171.8(4) . . . . ?
O1 Tb1 O13 N1 65.0(4) . . . . ?
N3 Tb1 O13 N1 -52.7(3) . . . . ?
O11 Tb2 O14 N2 -109.1(4) . . . . ?
O7 Tb2 O14 N2 25.8(4) . . . . ?
O10 Tb2 O14 N2 -176.6(3) . . . . ?
O9 Tb2 O14 N2 -42.2(4) . . . . ?
O12 Tb2 O14 N2 -178.4(4) . . . . ?
O16 Tb2 O14 N2 111.5(4) . . . . ?
O8 Tb2 O14 N2 66.0(4) . . . . ?
N4 Tb2 O14 N2 -43.8(4) . . . . ?
Tb1 O13 N1 C31 46.7(6) . . . . ?
Tb1 O13 N1 C32 -128.2(4) . . . . ?
Tb2 O14 N2 C31 48.6(6) . . . . ?
Tb2 O14 N2 C35 -127.5(4) . . . . ?
O5 Tb1 N3 C39 -55.5(4) . . . . ?
O3 Tb1 N3 C39 28.9(4) . . . . ?
O2 Tb1 N3 C39 119.2(5) . . . . ?
O4 Tb1 N3 C39 -14.3(5) . . . . ?
O15 Tb1 N3 C39 169.1(4) . . . . ?
O6 Tb1 N3 C39 -108.2(4) . . . . ?
O13 Tb1 N3 C39 -157.0(5) . . . . ?
O1 Tb1 N3 C39 78.0(5) . . . . ?
O5 Tb1 N3 C38 137.2(4) . . . . ?
O3 Tb1 N3 C38 -138.5(4) . . . . ?
O2 Tb1 N3 C38 -48.1(3) . . . . ?
O4 Tb1 N3 C38 178.4(3) . . . . ?
O15 Tb1 N3 C38 1.8(4) . . . . ?
O6 Tb1 N3 C38 84.5(4) . . . . ?
O13 Tb1 N3 C38 35.7(3) . . . . ?
O1 Tb1 N3 C38 -89.3(4) . . . . ?
O11 Tb2 N4 C38 121.7(5) . . . . ?
O7 Tb2 N4 C38 -62.5(4) . . . . ?
O10 Tb2 N4 C38 162.2(4) . . . . ?
O9 Tb2 N4 C38 -158.3(5) . . . . ?
O12 Tb2 N4 C38 67.1(5) . . . . ?
O16 Tb2 N4 C38 -15.8(5) . . . . ?
O14 Tb2 N4 C38 20.4(4) . . . . ?
O8 Tb2 N4 C38 -106.6(4) . . . . ?
O11 Tb2 N4 N5 -65.7(3) . . . . ?
O7 Tb2 N4 N5 110.1(4) . . . . ?
O10 Tb2 N4 N5 -25.1(4) . . . . ?
O9 Tb2 N4 N5 14.3(3) . . . . ?
O12 Tb2 N4 N5 -120.3(3) . . . . ?
O16 Tb2 N4 N5 156.9(3) . . . . ?
O14 Tb2 N4 N5 -166.9(4) . . . . ?
O8 Tb2 N4 N5 66.0(4) . . . . ?
C38 N4 N5 C39 -0.6(5) . . . . ?
Tb2 N4 N5 C39 -175.2(3) . . . . ?
Tb1 O1 C2 C3 21.5(8) . . . . ?
Tb1 O1 C2 C1 -158.8(4) . . . . ?
F3 C1 C2 O1 -174.7(5) . . . . ?
F1 C1 C2 O1 65.9(7) . . . . ?
F2 C1 C2 O1 -53.4(7) . . . . ?
F3 C1 C2 C3 5.0(8) . . . . ?
F1 C1 C2 C3 -114.3(6) . . . . ?
F2 C1 C2 C3 126.3(6) . . . . ?
O1 C2 C3 C4 5.1(9) . . . . ?
C1 C2 C3 C4 -174.6(5) . . . . ?
Tb1 O2 C4 C3 -22.1(8) . . . . ?
Tb1 O2 C4 C5 160.3(4) . . . . ?
C2 C3 C4 O2 -6.4(9) . . . . ?
C2 C3 C4 C5 171.0(5) . . . . ?
O2 C4 C5 F4 -169.7(6) . . . . ?
C3 C4 C5 F4 12.6(8) . . . . ?
O2 C4 C5 F6 -47.1(7) . . . . ?
C3 C4 C5 F6 135.1(6) . . . . ?
O2 C4 C5 F5 67.7(7) . . . . ?
C3 C4 C5 F5 -110.0(7) . . . . ?
Tb1 O3 C7 C8 0.0(10) . . . . ?
Tb1 O3 C7 C6 -179.0(5) . . . . ?
F8 C6 C7 O3 1.4(11) . . . . ?
F7 C6 C7 O3 121.3(8) . . . . ?
F9 C6 C7 O3 -119.1(7) . . . . ?
F8 C6 C7 C8 -177.7(7) . . . . ?
F7 C6 C7 C8 -57.7(12) . . . . ?
F9 C6 C7 C8 61.8(9) . . . . ?
O3 C7 C8 C9 -2.7(11) . . . . ?
C6 C7 C8 C9 176.3(7) . . . . ?
Tb1 O4 C9 C8 3.8(10) . . . . ?
Tb1 O4 C9 C10 -175.7(4) . . . . ?
C7 C8 C9 O4 0.7(11) . . . . ?
C7 C8 C9 C10 -179.8(6) . . . . ?
O4 C9 C10 F11 67.0(7) . . . . ?
C8 C9 C10 F11 -112.6(7) . . . . ?
O4 C9 C10 F10 -174.7(6) . . . . ?
C8 C9 C10 F10 5.7(9) . . . . ?
O4 C9 C10 F12 -52.2(8) . . . . ?
C8 C9 C10 F12 128.2(7) . . . . ?
Tb1 O5 C12 C13 9.8(9) . . . . ?
Tb1 O5 C12 C11 -171.3(4) . . . . ?
F15 C11 C12 O5 175.1(6) . . . . ?
F13 C11 C12 O5 52.0(7) . . . . ?
F14 C11 C12 O5 -63.0(7) . . . . ?
F15 C11 C12 C13 -5.9(9) . . . . ?
F13 C11 C12 C13 -128.9(6) . . . . ?
F14 C11 C12 C13 116.0(6) . . . . ?
O5 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C14 -178.1(6) . . . . ?
Tb1 O6 C14 C13 -7.7(9) . . . . ?
Tb1 O6 C14 C15 173.2(5) . . . . ?
C12 C13 C14 O6 -1.6(10) . . . . ?
C12 C13 C14 C15 177.5(6) . . . . ?
O6 C14 C15 F16 -161.6(7) . . . . ?
C13 C14 C15 F16 19.2(10) . . . . ?
O6 C14 C15 F17 -39.5(9) . . . . ?
C13 C14 C15 F17 141.3(6) . . . . ?
O6 C14 C15 F18 77.2(7) . . . . ?
C13 C14 C15 F18 -102.0(7) . . . . ?
Tb2 O7 C17 C18 -32.1(8) . . . . ?
Tb2 O7 C17 C16 147.4(4) . . . . ?
F20 C16 C17 O7 49.2(8) . . . . ?
F21 C16 C17 O7 171.5(5) . . . . ?
F19 C16 C17 O7 -69.5(7) . . . . ?
F20 C16 C17 C18 -131.2(6) . . . . ?
F21 C16 C17 C18 -8.9(9) . . . . ?
F19 C16 C17 C18 110.0(6) . . . . ?
O7 C17 C18 C19 -3.7(8) . . . . ?
C16 C17 C18 C19 176.8(5) . . . . ?
Tb2 O8 C19 C18 24.0(7) . . . . ?
Tb2 O8 C19 C20 -155.2(3) . . . . ?
C17 C18 C19 O8 6.2(8) . . . . ?
C17 C18 C19 C20 -174.6(5) . . . . ?
O8 C19 C20 F22 -172.1(5) . . . . ?
C18 C19 C20 F22 8.6(8) . . . . ?
O8 C19 C20 F24 -47.2(6) . . . . ?
C18 C19 C20 F24 133.5(5) . . . . ?
O8 C19 C20 F23 67.5(6) . . . . ?
C18 C19 C20 F23 -111.7(6) . . . . ?
Tb2 O9 C22 C23 -0.6(8) . . . . ?
Tb2 O9 C22 C21 -178.9(3) . . . . ?
F27 C21 C22 O9 -159.9(4) . . . . ?
F26 C21 C22 O9 77.9(5) . . . . ?
F25 C21 C22 O9 -40.0(6) . . . . ?
F27 C21 C22 C23 21.6(7) . . . . ?
F26 C21 C22 C23 -100.6(5) . . . . ?
F25 C21 C22 C23 141.5(5) . . . . ?
O9 C22 C23 C24 -2.8(8) . . . . ?
C21 C22 C23 C24 175.5(5) . . . . ?
Tb2 O10 C24 C23 6.8(8) . . . . ?
Tb2 O10 C24 C25 -171.2(3) . . . . ?
C22 C23 C24 O10 -0.5(8) . . . . ?
C22 C23 C24 C25 177.5(5) . . . . ?
O10 C24 C25 F29 85.4(5) . . . . ?
C23 C24 C25 F29 -92.9(6) . . . . ?
O10 C24 C25 F30 -152.6(4) . . . . ?
C23 C24 C25 F30 29.1(6) . . . . ?
O10 C24 C25 F28 -33.4(6) . . . . ?
C23 C24 C25 F28 148.3(5) . . . . ?
Tb2 O11 C27 C28 -10.1(8) . . . . ?
Tb2 O11 C27 C26 170.0(4) . . . . ?
F31 C26 C27 O11 -55.7(7) . . . . ?
F33 C26 C27 O11 63.4(7) . . . . ?
F32 C26 C27 O11 -177.3(5) . . . . ?
F31 C26 C27 C28 124.4(6) . . . . ?
F33 C26 C27 C28 -116.5(6) . . . . ?
F32 C26 C27 C28 2.8(8) . . . . ?
O11 C27 C28 C29 -4.0(9) . . . . ?
C26 C27 C28 C29 175.9(5) . . . . ?
Tb2 O12 C29 C28 20.0(8) . . . . ?
Tb2 O12 C29 C30 -157.5(4) . . . . ?
C27 C28 C29 O12 -1.4(9) . . . . ?
C27 C28 C29 C30 176.0(5) . . . . ?
O12 C29 C30 F35 84.7(8) . . . . ?
C28 C29 C30 F35 -93.0(8) . . . . ?
O12 C29 C30 F34 -151.5(6) . . . . ?
C28 C29 C30 F34 30.8(9) . . . . ?
O12 C29 C30 F36 -32.9(8) . . . . ?
C28 C29 C30 F36 149.4(6) . . . . ?
O14 N2 C31 N1 179.5(4) . . . . ?
C35 N2 C31 N1 -4.2(6) . . . . ?
O14 N2 C31 C38 -5.0(8) . . . . ?
C35 N2 C31 C38 171.3(5) . . . . ?
O13 N1 C31 N2 -179.6(4) . . . . ?
C32 N1 C31 N2 -4.4(5) . . . . ?
O13 N1 C31 C38 4.8(7) . . . . ?
C32 N1 C31 C38 -179.9(4) . . . . ?
O13 N1 C32 C34 66.4(6) . . . . ?
C31 N1 C32 C34 -109.1(5) . . . . ?
O13 N1 C32 C33 -53.5(5) . . . . ?
C31 N1 C32 C33 131.0(4) . . . . ?
O13 N1 C32 C35 -174.3(4) . . . . ?
C31 N1 C32 C35 10.2(5) . . . . ?
O14 N2 C35 C36 -51.5(6) . . . . ?
C31 N2 C35 C36 132.0(5) . . . . ?
O14 N2 C35 C37 67.3(6) . . . . ?
C31 N2 C35 C37 -109.2(5) . . . . ?
O14 N2 C35 C32 -173.3(4) . . . . ?
C31 N2 C35 C32 10.2(5) . . . . ?
N1 C32 C35 N2 -11.1(5) . . . . ?
C34 C32 C35 N2 101.9(5) . . . . ?
C33 C32 C35 N2 -127.3(5) . . . . ?
N1 C32 C35 C36 -128.1(5) . . . . ?
C34 C32 C35 C36 -15.1(7) . . . . ?
C33 C32 C35 C36 115.7(6) . . . . ?
N1 C32 C35 C37 101.5(5) . . . . ?
C34 C32 C35 C37 -145.5(5) . . . . ?
C33 C32 C35 C37 -14.7(6) . . . . ?
N5 N4 C38 N3 1.4(5) . . . . ?
Tb2 N4 C38 N3 175.1(3) . . . . ?
N5 N4 C38 C31 -174.2(4) . . . . ?
Tb2 N4 C38 C31 -0.5(7) . . . . ?
C39 N3 C38 N4 -1.5(6) . . . . ?
Tb1 N3 C38 N4 169.1(3) . . . . ?
C39 N3 C38 C31 173.8(5) . . . . ?
Tb1 N3 C38 C31 -15.6(6) . . . . ?
N2 C31 C38 N4 -16.8(7) . . . . ?
N1 C31 C38 N4 158.0(5) . . . . ?
N2 C31 C38 N3 168.0(5) . . . . ?
N1 C31 C38 N3 -17.1(7) . . . . ?
C38 N3 C39 N5 1.0(5) . . . . ?
Tb1 N3 C39 N5 -168.2(3) . . . . ?
C38 N3 C39 C40 -174.8(6) . . . . ?
Tb1 N3 C39 C40 16.0(9) . . . . ?
N4 N5 C39 N3 -0.2(6) . . . . ?
N4 N5 C39 C40 176.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.183
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_n150827a
_database_code_depnum_ccdc_archive 'CCDC 1431964'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H90 F18 Gd2 N10 O19'
_chemical_formula_weight         2236.18

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   27.474(2)
_cell_length_b                   21.7415(18)
_cell_length_c                   33.465(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.2500(10)
_cell_angle_gamma                90
_cell_volume                     19535(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             8992
_exptl_transmission_factor_min   0.741
_exptl_transmission_factor_max   0.780
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.450
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59388
_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.245
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             22907
_reflns_number_gt                11049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
  
  
The unit cell contains 8 Heptane molecules and 24 water molecules 
 which have been treated as a diffuse contribution to the overall 
scattering without secific atom positions by SQUEEZE/PLATON. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1342P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22907
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2636
_refine_ls_wR_factor_gt          0.2286
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


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
1 0.000 0.532 0.250 970.4 174.7
2 0.000 0.468 0.750 968.3 181.8
3 0.500 1.034 0.250 965.1 174.4
4 0.500 -0.034 0.750 963.0 181.5
_platon_squeeze_details          
; ? 
;



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.46427(2) 0.31864(2) 0.08372(2) 0.03281(16) Uani 1 1 d . . . . .
Gd2 Gd 0.34195(2) 0.74840(2) 0.24938(2) 0.03887(17) Uani 1 1 d . . . . .
O1 O 0.4089(3) 0.2831(3) 0.1240(2) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.3443(3) 0.4325(3) 0.1955(2) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.5453(3) 0.2937(3) 0.1166(2) 0.0462(19) Uani 1 1 d . . . . .
O4 O 0.4707(3) 0.2105(3) 0.0889(2) 0.051(2) Uani 1 1 d . . . . .
O5 O 0.4972(3) 0.2898(3) 0.02756(19) 0.0399(17) Uani 1 1 d . . . . .
O6 O 0.3986(3) 0.2854(3) 0.03125(18) 0.0422(18) Uani 1 1 d . . . . .
O7 O 0.4070(2) 0.4031(3) 0.07638(17) 0.0367(16) Uani 1 1 d . . . . .
O8 O 0.5057(2) 0.4054(3) 0.06796(18) 0.0361(16) Uani 1 1 d . . . . .
O9 O 0.4307(3) 0.7433(3) 0.26907(18) 0.0354(16) Uani 1 1 d . . . . .
O10 O 0.4896(3) 0.5686(3) 0.34214(19) 0.0444(18) Uani 1 1 d . . . . .
O11 O 0.3551(3) 0.8273(4) 0.2984(2) 0.054(2) Uani 1 1 d . . . . .
O12 O 0.2797(3) 0.8226(4) 0.2279(3) 0.064(2) Uani 1 1 d . . . . .
O13 O 0.3511(3) 0.7006(3) 0.31413(18) 0.0385(17) Uani 1 1 d . . . . .
O14 O 0.2687(3) 0.6929(3) 0.24917(19) 0.0439(19) Uani 1 1 d . . . . .
O15 O 0.3224(4) 0.7288(5) 0.1793(3) 0.0838(17) Uani 1 1 d . U . . .
O16 O 0.3800(4) 0.8291(5) 0.2174(3) 0.0829(17) Uani 1 1 d . U . . .
N1 N 0.4763(3) 0.3804(3) 0.1534(2) 0.0288(17) Uani 1 1 d . . . . .
N2 N 0.4959(3) 0.4537(4) 0.1978(2) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.5138 0.4822 0.2130 0.042 Uiso 1 1 calc R U . . .
N3 N 0.4482(3) 0.4402(4) 0.1989(2) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.3794(4) 0.3148(4) 0.1405(3) 0.049(3) Uani 1 1 d . . . . .
N5 N 0.3491(4) 0.3850(4) 0.1745(3) 0.055(3) Uani 1 1 d . . . . .
N6 N 0.3742(3) 0.6326(4) 0.2442(2) 0.0339(19) Uani 1 1 d . . . . .
N7 N 0.3900(3) 0.5387(4) 0.2288(2) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.3866 0.5029 0.2162 0.045 Uiso 1 1 calc R U . . .
N8 N 0.4290(3) 0.5528(4) 0.2591(2) 0.0329(19) Uani 1 1 d . . . . .
N9 N 0.4554(3) 0.7078(3) 0.2972(2) 0.0296(18) Uani 1 1 d . . . . .
N10 N 0.4839(3) 0.6236(4) 0.3313(2) 0.0326(19) Uani 1 1 d . . . . .
F1 F 0.6411(3) 0.2849(4) 0.1586(3) 0.095(3) Uani 1 1 d . . . . .
F2 F 0.6388(3) 0.3039(4) 0.0963(3) 0.090(3) Uani 1 1 d . . . . .
F3 F 0.6564(3) 0.2126(4) 0.1209(3) 0.113(3) Uani 1 1 d . . . . .
F4 F 0.3416(3) 0.1922(3) -0.0498(2) 0.087(3) Uani 1 1 d . . . . .
F5 F 0.3270(3) 0.1960(4) 0.0100(2) 0.101(3) Uani 1 1 d . . . . .
F6 F 0.3128(3) 0.2736(4) -0.0285(2) 0.075(2) Uani 1 1 d . . . . .
F7 F 0.3270(3) 0.4779(3) 0.0512(2) 0.070(2) Uani 1 1 d . . . . .
F8 F 0.3586(3) 0.4910(4) 0.1141(2) 0.075(2) Uani 1 1 d . . . . .
F9 F 0.3706(3) 0.5570(3) 0.0698(2) 0.071(2) Uani 1 1 d . . . . .
F10 F 0.3768(4) 0.8922(4) 0.3693(3) 0.106(3) Uani 1 1 d . U . . .
F11 F 0.4243(5) 0.9242(6) 0.3285(4) 0.146(4) Uani 1 1 d . U . . .
F12 F 0.3614(5) 0.9785(5) 0.3362(3) 0.138(4) Uani 1 1 d . U . . .
F13 F 0.3146(3) 0.6246(3) 0.39420(17) 0.068(2) Uani 1 1 d . . . . .
F14 F 0.3592(3) 0.7050(3) 0.39762(16) 0.071(2) Uani 1 1 d . . . . .
F15 F 0.3862(3) 0.6209(3) 0.37668(18) 0.0638(19) Uani 1 1 d . . . . .
F16 F 0.2575(4) 0.7075(5) 0.1137(3) 0.120(2) Uani 1 1 d . U . . .
F17 F 0.2775(5) 0.7754(6) 0.0786(4) 0.141(4) Uani 1 1 d . U . . .
F18 F 0.3195(4) 0.6964(5) 0.0983(3) 0.1112(19) Uani 1 1 d . U . . .
C1 C 0.3236(5) 0.3007(6) 0.1305(5) 0.073(5) Uani 1 1 d . . . . .
C2 C 0.3022(6) 0.3220(8) 0.0859(5) 0.107(7) Uani 1 1 d . . . . .
H2A H 0.3089 0.3659 0.0833 0.161 Uiso 1 1 d R U . . .
H2B H 0.2663 0.3146 0.0782 0.161 Uiso 1 1 d R U . . .
H2C H 0.3190 0.2985 0.0677 0.161 Uiso 1 1 d R U . . .
C3 C 0.3171(7) 0.2325(7) 0.1324(5) 0.101(5) Uani 1 1 d . U . . .
H3A H 0.3310 0.2125 0.1110 0.151 Uiso 1 1 d R U . . .
H3B H 0.2815 0.2229 0.1282 0.151 Uiso 1 1 d R U . . .
H3C H 0.3344 0.2175 0.1592 0.151 Uiso 1 1 d R U . . .
C4 C 0.3054(6) 0.3403(6) 0.1634(5) 0.084(5) Uani 1 1 d . . . . .
C5 C 0.2567(6) 0.3710(8) 0.1491(5) 0.106(5) Uani 1 1 d . U . . .
H5A H 0.2586 0.3970 0.1256 0.159 Uiso 1 1 d R U . . .
H5B H 0.2505 0.3967 0.1716 0.159 Uiso 1 1 d R U . . .
H5C H 0.2295 0.3413 0.1413 0.159 Uiso 1 1 d R U . . .
C6 C 0.3050(7) 0.3060(7) 0.2034(5) 0.102(5) Uani 1 1 d . U . . .
H6A H 0.3047 0.3354 0.2256 0.153 Uiso 1 1 d R U . . .
H6B H 0.3348 0.2801 0.2105 0.153 Uiso 1 1 d R U . . .
H6C H 0.2752 0.2800 0.1997 0.153 Uiso 1 1 d R U . . .
C7 C 0.3907(4) 0.3664(5) 0.1628(3) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.4374(4) 0.3953(4) 0.1713(2) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.5123(4) 0.4188(4) 0.1712(3) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.5642(4) 0.4252(5) 0.1631(3) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.5667 0.4001 0.1392 0.073 Uiso 1 1 d R U . . .
H10B H 0.5885 0.4107 0.1870 0.073 Uiso 1 1 d R U . . .
H10C H 0.5710 0.4683 0.1577 0.073 Uiso 1 1 d R U . . .
C11 C 0.4443(6) 0.1014(7) 0.0504(4) 0.089(2) Uani 1 1 d . U . . .
H11 H 0.4219 0.1353 0.0464 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4276(7) 0.0428(7) 0.0319(5) 0.091(2) Uani 1 1 d . U . . .
H12 H 0.3947 0.0351 0.0169 0.109 Uiso 1 1 calc R U . . .
C13 C 0.4658(7) -0.0013(8) 0.0388(5) 0.091(2) Uani 1 1 d . U . . .
H13 H 0.4575 -0.0396 0.0253 0.110 Uiso 1 1 calc R U . . .
C14 C 0.5101(7) 0.0022(8) 0.0605(5) 0.092(2) Uani 1 1 d . U . . .
H14 H 0.5317 -0.0325 0.0641 0.110 Uiso 1 1 calc R U . . .
C15 C 0.5262(7) 0.0603(7) 0.0794(5) 0.090(2) Uani 1 1 d . U . . .
H15 H 0.5589 0.0660 0.0953 0.108 Uiso 1 1 calc R U . . .
C16 C 0.4902(7) 0.1094(8) 0.0729(5) 0.089(2) Uani 1 1 d . U . . .
C17 C 0.5063(6) 0.1729(5) 0.0884(3) 0.061(4) Uani 1 1 d . . . . .
C18 C 0.5566(6) 0.1891(5) 0.0981(3) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.5813 0.1594 0.0959 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5702(4) 0.2467(5) 0.1104(3) 0.047(3) Uani 1 1 d . . . . .
C20 C 0.6275(6) 0.2626(7) 0.1214(6) 0.081(5) Uani 1 1 d . . . . .
C21 C 0.5216(6) 0.1733(6) -0.0449(4) 0.0717(18) Uani 1 1 d . U . . .
H21 H 0.4903 0.1531 -0.0524 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5616(6) 0.1532(7) -0.0594(4) 0.0735(18) Uani 1 1 d . U . . .
H22 H 0.5575 0.1207 -0.0788 0.088 Uiso 1 1 calc R U . . .
C23 C 0.6041(6) 0.1775(7) -0.0474(4) 0.0744(18) Uani 1 1 d . U . . .
H23 H 0.6312 0.1587 -0.0563 0.089 Uiso 1 1 calc R U . . .
C24 C 0.6154(6) 0.2312(6) -0.0213(4) 0.0736(18) Uani 1 1 d . U . . .
H24 H 0.6475 0.2496 -0.0148 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5733(6) 0.2542(6) -0.0063(4) 0.0716(18) Uani 1 1 d . U . . .
H25 H 0.5770 0.2887 0.0115 0.086 Uiso 1 1 calc R U . . .
C26 C 0.5279(6) 0.2256(7) -0.0181(4) 0.0703(18) Uani 1 1 d . U . . .
C27 C 0.4851(5) 0.2501(5) -0.0009(3) 0.049(3) Uani 1 1 d . . . . .
C28 C 0.4366(5) 0.2305(5) -0.0152(3) 0.055(3) Uani 1 1 d . . . . .
H28 H 0.4298 0.2018 -0.0371 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3982(5) 0.2513(5) 0.0011(3) 0.047(3) Uani 1 1 d . . . . .
C30 C 0.3438(6) 0.2276(8) -0.0172(4) 0.074(5) Uani 1 1 d . . . . .
C31 C 0.5852(4) 0.4672(5) 0.0508(3) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.5890 0.4252 0.0586 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6239(4) 0.4979(6) 0.0393(3) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.6541 0.4769 0.0389 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6189(4) 0.5597(6) 0.0282(3) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.6460 0.5809 0.0210 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5748(5) 0.5903(5) 0.0276(3) 0.045(3) Uani 1 1 d . . . . .
H34 H 0.5711 0.6321 0.0193 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5365(4) 0.5598(5) 0.0392(3) 0.039(3) Uani 1 1 d . . . . .
H35 H 0.5064 0.5813 0.0393 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5404(4) 0.4974(5) 0.0510(2) 0.035(2) Uani 1 1 d . . . . .
C37 C 0.4978(4) 0.4617(5) 0.0625(3) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.4539(4) 0.4910(5) 0.0668(3) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.4520 0.5345 0.0648 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4139(3) 0.4592(5) 0.0736(3) 0.032(2) Uani 1 1 d . . . . .
C40 C 0.3676(4) 0.4976(5) 0.0766(3) 0.044(3) Uani 1 1 d . . . . .
C41 C 0.5197(4) 0.6742(5) 0.3504(3) 0.039(3) Uani 1 1 d . . . . .
C42 C 0.5662(4) 0.6645(5) 0.3325(3) 0.049(3) Uani 1 1 d . . . . .
H42A H 0.5798 0.6233 0.3398 0.073 Uiso 1 1 d R U . . .
H42B H 0.5913 0.6955 0.3435 0.073 Uiso 1 1 d R U . . .
H42C H 0.5570 0.6684 0.3027 0.073 Uiso 1 1 d R U . . .
C43 C 0.5324(5) 0.6671(5) 0.3960(3) 0.050(3) Uani 1 1 d . . . . .
H43A H 0.5016 0.6635 0.4062 0.075 Uiso 1 1 d R U . . .
H43B H 0.5510 0.7033 0.4082 0.075 Uiso 1 1 d R U . . .
H43C H 0.5527 0.6301 0.4035 0.075 Uiso 1 1 d R U . . .
C44 C 0.4898(4) 0.7330(5) 0.3337(3) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.4572(5) 0.7567(5) 0.3615(3) 0.054(3) Uani 1 1 d . . . . .
H45A H 0.4780 0.7749 0.3861 0.081 Uiso 1 1 d R U . . .
H45B H 0.4379 0.7226 0.3694 0.081 Uiso 1 1 d R U . . .
H45C H 0.4344 0.7880 0.3470 0.081 Uiso 1 1 d R U . . .
C46 C 0.5195(4) 0.7845(5) 0.3204(3) 0.052(3) Uani 1 1 d . . . . .
H46A H 0.5310 0.7718 0.2959 0.078 Uiso 1 1 d R U . . .
H46B H 0.5484 0.7934 0.3424 0.078 Uiso 1 1 d R U . . .
H46C H 0.4989 0.8215 0.3144 0.078 Uiso 1 1 d R U . . .
C47 C 0.4511(3) 0.6468(5) 0.2980(2) 0.030(2) Uani 1 1 d . . . . .
C48 C 0.4181(4) 0.6106(4) 0.2682(2) 0.031(2) Uani 1 1 d . . . . .
C49 C 0.3575(4) 0.5840(5) 0.2198(3) 0.038(2) Uani 1 1 d . . . . .
C50 C 0.3104(4) 0.5832(5) 0.1885(3) 0.048(3) Uani 1 1 d . . . . .
H50A H 0.3029 0.5410 0.1788 0.073 Uiso 1 1 d R U . . .
H50B H 0.3140 0.6094 0.1655 0.073 Uiso 1 1 d R U . . .
H50C H 0.2831 0.5988 0.2004 0.073 Uiso 1 1 d R U . . .
C51 C 0.2263(5) 0.8973(6) 0.1733(4) 0.068(3) Uani 1 1 d . U . . .
H51 H 0.2382 0.8584 0.1666 0.082 Uiso 1 1 calc R U . . .
C52 C 0.1956(6) 0.9300(6) 0.1443(4) 0.072(4) Uani 1 1 d . . . . .
H52 H 0.1895 0.9164 0.1167 0.086 Uiso 1 1 calc R U . . .
C53 C 0.1729(4) 0.9831(5) 0.1540(3) 0.049(3) Uani 1 1 d . . . . .
H53 H 0.1500 1.0047 0.1335 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1838(5) 1.0038(5) 0.1931(4) 0.054(3) Uani 1 1 d . . . . .
H54 H 0.1681 1.0399 0.2003 0.065 Uiso 1 1 calc R U . . .
C55 C 0.2181(5) 0.9721(6) 0.2230(4) 0.058(3) Uani 1 1 d . . . . .
H55 H 0.2262 0.9864 0.2504 0.069 Uiso 1 1 calc R U . . .
C56 C 0.2400(5) 0.9191(6) 0.2113(4) 0.067(3) Uani 1 1 d . U . . .
C57 C 0.2787(5) 0.8825(7) 0.2378(4) 0.069(4) Uani 1 1 d . . . . .
C58 C 0.3124(6) 0.9141(7) 0.2717(4) 0.077(4) Uani 1 1 d . . . . .
H58 H 0.3081 0.9567 0.2759 0.092 Uiso 1 1 calc R U . . .
C59 C 0.3496(5) 0.8831(6) 0.2969(3) 0.060(3) Uani 1 1 d . . . . .
C60 C 0.3722(9) 0.9177(7) 0.3320(5) 0.106(7) Uani 1 1 d . . . . .
C61 C 0.1808(5) 0.5870(7) 0.2786(4) 0.073(4) Uani 1 1 d . . . . .
H61 H 0.1992 0.5732 0.3043 0.088 Uiso 1 1 calc R U . . .
C62 C 0.1351(8) 0.5623(10) 0.2632(6) 0.128(8) Uani 1 1 d . . . . .
H62 H 0.1222 0.5308 0.2778 0.153 Uiso 1 1 calc R U . . .
C63 C 0.1072(7) 0.5838(11) 0.2256(6) 0.131(8) Uani 1 1 d . . . . .
H63 H 0.0752 0.5669 0.2148 0.158 Uiso 1 1 calc R U . . .
C64 C 0.1256(7) 0.6286(10) 0.2045(5) 0.123(8) Uani 1 1 d . . . . .
H64 H 0.1062 0.6430 0.1792 0.147 Uiso 1 1 calc R U . . .
C65 C 0.1733(6) 0.6540(8) 0.2198(4) 0.081(4) Uani 1 1 d . . . . .
H65 H 0.1866 0.6850 0.2052 0.097 Uiso 1 1 calc R U . . .
C66 C 0.2009(4) 0.6315(6) 0.2579(3) 0.051(3) Uani 1 1 d . . . . .
C67 C 0.2497(4) 0.6602(5) 0.2733(3) 0.038(2) Uani 1 1 d . . . . .
C68 C 0.2740(4) 0.6512(5) 0.3146(3) 0.043(3) Uani 1 1 d . . . . .
H68 H 0.2565 0.6302 0.3321 0.051 Uiso 1 1 calc R U . . .
C69 C 0.3215(4) 0.6712(4) 0.3306(3) 0.035(2) Uani 1 1 d . . . . .
C70 C 0.3453(5) 0.6553(6) 0.3758(3) 0.051(3) Uani 1 1 d . . . . .
C71 C 0.3923(4) 0.9511(5) 0.1447(3) 0.1048(18) Uani 1 1 d G U . . .
H71 H 0.3649 0.9410 0.1232 0.126 Uiso 1 1 calc R U . . .
C72 C 0.4209(4) 1.0029(5) 0.1416(3) 0.1074(19) Uani 1 1 d G U . . .
H72 H 0.4132 1.0281 0.1179 0.129 Uiso 1 1 calc R U . . .
C73 C 0.4610(4) 1.0176(4) 0.1731(4) 0.1081(19) Uani 1 1 d G U . . .
H73 H 0.4805 1.0530 0.1710 0.130 Uiso 1 1 calc R U . . .
C74 C 0.4723(4) 0.9806(5) 0.2077(3) 0.1064(19) Uani 1 1 d G U . . .
H74 H 0.4997 0.9908 0.2292 0.128 Uiso 1 1 calc R U . . .
C75 C 0.4437(4) 0.9289(5) 0.2108(3) 0.1024(18) Uani 1 1 d G U . . .
H75 H 0.4515 0.9036 0.2345 0.123 Uiso 1 1 calc R U . . .
C76 C 0.4037(4) 0.9141(4) 0.1793(4) 0.0994(16) Uani 1 1 d DG U . . .
C77 C 0.3764(6) 0.8559(6) 0.1846(5) 0.0922(15) Uani 1 1 d D U . . .
C78 C 0.3447(6) 0.8280(8) 0.1502(5) 0.0923(15) Uani 1 1 d . U . . .
H78 H 0.3388 0.8504 0.1253 0.111 Uiso 1 1 calc R U . . .
C79 C 0.3203(7) 0.7683(8) 0.1496(5) 0.0921(15) Uani 1 1 d . U . . .
C80 C 0.2976(8) 0.7409(9) 0.1091(6) 0.0998(17) Uani 1 1 d . U . . .


_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 O8 2.321(6) . ?
Gd1 O3 2.327(8) . ?
Gd1 O5 2.338(6) . ?
Gd1 O6 2.348(6) . ?
Gd1 O4 2.361(8) . ?
Gd1 O1 2.368(6) . ?
Gd1 O7 2.397(7) . ?
Gd1 N1 2.651(7) . ?
Gd2 O15 2.332(10) . ?
Gd2 O14 2.344(8) . ?
Gd2 O11 2.347(8) . ?
Gd2 O12 2.350(8) . ?
Gd2 O13 2.368(6) . ?
Gd2 O9 2.388(7) . ?
Gd2 O16 2.406(9) . ?
Gd2 N6 2.687(8) . ?
O1 N4 1.275(10) . ?
O2 N5 1.273(10) . ?
O3 C19 1.272(12) . ?
O4 C17 1.279(16) . ?
O5 C27 1.276(12) . ?
O6 C29 1.250(12) . ?
O7 C39 1.241(11) . ?
O8 C37 1.250(11) . ?
O9 N9 1.294(9) . ?
O10 N10 1.249(9) . ?
O11 C59 1.221(13) . ?
O12 C57 1.346(16) . ?
O13 C69 1.252(11) . ?
O14 C67 1.269(11) . ?
O15 C79 1.305(17) . ?
O16 C77 1.230(15) . ?
N1 C9 1.332(11) . ?
N1 C8 1.372(11) . ?
N2 C9 1.322(11) . ?
N2 N3 1.350(11) . ?
N2 H2 0.8800 . ?
N3 C8 1.332(11) . ?
N4 C7 1.346(12) . ?
N4 C1 1.530(16) . ?
N5 C7 1.344(13) . ?
N5 C4 1.529(15) . ?
N6 C49 1.355(12) . ?
N6 C48 1.385(12) . ?
N7 C49 1.322(12) . ?
N7 N8 1.343(10) . ?
N7 H7 0.8800 . ?
N8 C48 1.342(11) . ?
N9 C47 1.332(12) . ?
N9 C44 1.480(12) . ?
N10 C47 1.373(11) . ?
N10 C41 1.524(12) . ?
F1 C20 1.315(18) . ?
F2 C20 1.310(17) . ?
F3 C20 1.349(16) . ?
F4 C30 1.324(14) . ?
F5 C30 1.301(13) . ?
F6 C30 1.317(18) . ?
F7 C40 1.322(12) . ?
F8 C40 1.337(11) . ?
F9 C40 1.316(13) . ?
F10 C60 1.347(15) . ?
F11 C60 1.47(2) . ?
F12 C60 1.368(16) . ?
F13 C70 1.325(12) . ?
F14 C70 1.315(13) . ?
F15 C70 1.345(14) . ?
F16 C80 1.357(19) . ?
F17 C80 1.291(19) . ?
F18 C80 1.235(18) . ?
C1 C3 1.496(19) . ?
C1 C2 1.56(2) . ?
C1 C4 1.561(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.48(2) . ?
C4 C6 1.54(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9801 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.403(13) . ?
C9 C10 1.514(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.34(2) . ?
C11 C12 1.45(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.28(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.44(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.44(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.507(19) . ?
C17 C18 1.396(19) . ?
C18 C19 1.347(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.578(19) . ?
C21 C22 1.363(17) . ?
C21 C26 1.436(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.268(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.453(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.445(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.512(17) . ?
C27 C28 1.384(17) . ?
C28 C29 1.365(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.575(17) . ?
C31 C32 1.378(13) . ?
C31 C36 1.396(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.521(13) . ?
C37 C38 1.398(14) . ?
C38 C39 1.356(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.542(14) . ?
C41 C43 1.500(12) . ?
C41 C42 1.537(14) . ?
C41 C44 1.557(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.507(14) . ?
C44 C45 1.514(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.432(13) . ?
C49 C50 1.481(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9801 . ?
C50 H50C 0.9800 . ?
C51 C56 1.336(17) . ?
C51 C52 1.345(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.358(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.464(18) . ?
C57 C58 1.47(2) . ?
C58 C59 1.360(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.420(19) . ?
C61 C62 1.36(2) . ?
C61 C66 1.371(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.41(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.36(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.42(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.422(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.470(15) . ?
C67 C68 1.415(13) . ?
C68 C69 1.374(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.552(13) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.499(9) . ?
C77 C78 1.42(2) . ?
C78 C79 1.46(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Gd1 O3 80.2(2) . . ?
O8 Gd1 O5 75.1(2) . . ?
O3 Gd1 O5 79.8(2) . . ?
O8 Gd1 O6 114.6(2) . . ?
O3 Gd1 O6 141.9(2) . . ?
O5 Gd1 O6 71.5(2) . . ?
O8 Gd1 O4 142.5(3) . . ?
O3 Gd1 O4 71.6(3) . . ?
O5 Gd1 O4 75.9(2) . . ?
O6 Gd1 O4 77.4(3) . . ?
O8 Gd1 O1 143.2(2) . . ?
O3 Gd1 O1 108.7(3) . . ?
O5 Gd1 O1 140.9(2) . . ?
O6 Gd1 O1 80.9(2) . . ?
O4 Gd1 O1 71.3(3) . . ?
O8 Gd1 O7 72.4(2) . . ?
O3 Gd1 O7 140.1(2) . . ?
O5 Gd1 O7 118.7(2) . . ?
O6 Gd1 O7 77.1(2) . . ?
O4 Gd1 O7 143.9(3) . . ?
O1 Gd1 O7 79.7(2) . . ?
O8 Gd1 N1 79.2(2) . . ?
O3 Gd1 N1 76.9(2) . . ?
O5 Gd1 N1 147.8(2) . . ?
O6 Gd1 N1 138.3(2) . . ?
O4 Gd1 N1 116.5(2) . . ?
O1 Gd1 N1 68.9(2) . . ?
O7 Gd1 N1 70.1(2) . . ?
O15 Gd2 O14 83.6(3) . . ?
O15 Gd2 O11 143.6(3) . . ?
O14 Gd2 O11 112.5(2) . . ?
O15 Gd2 O12 79.7(3) . . ?
O14 Gd2 O12 77.5(3) . . ?
O11 Gd2 O12 72.9(3) . . ?
O15 Gd2 O13 142.9(3) . . ?
O14 Gd2 O13 72.6(2) . . ?
O11 Gd2 O13 73.2(2) . . ?
O12 Gd2 O13 120.7(2) . . ?
O15 Gd2 O9 105.8(3) . . ?
O14 Gd2 O9 143.3(2) . . ?
O11 Gd2 O9 81.1(3) . . ?
O12 Gd2 O9 138.6(3) . . ?
O13 Gd2 O9 79.8(2) . . ?
O15 Gd2 O16 73.5(3) . . ?
O14 Gd2 O16 145.8(3) . . ?
O11 Gd2 O16 76.1(3) . . ?
O12 Gd2 O16 73.8(3) . . ?
O13 Gd2 O16 139.0(3) . . ?
O9 Gd2 O16 69.0(3) . . ?
O15 Gd2 N6 76.8(3) . . ?
O14 Gd2 N6 79.2(2) . . ?
O11 Gd2 N6 136.6(3) . . ?
O12 Gd2 N6 148.4(3) . . ?
O13 Gd2 N6 71.1(2) . . ?
O9 Gd2 N6 69.1(2) . . ?
O16 Gd2 N6 118.3(3) . . ?
N4 O1 Gd1 127.9(6) . . ?
C19 O3 Gd1 127.2(7) . . ?
C17 O4 Gd1 133.0(8) . . ?
C27 O5 Gd1 134.2(7) . . ?
C29 O6 Gd1 131.3(8) . . ?
C39 O7 Gd1 130.8(6) . . ?
C37 O8 Gd1 138.6(7) . . ?
N9 O9 Gd2 125.2(5) . . ?
C59 O11 Gd2 134.4(7) . . ?
C57 O12 Gd2 129.8(9) . . ?
C69 O13 Gd2 132.5(7) . . ?
C67 O14 Gd2 139.1(7) . . ?
C79 O15 Gd2 127.5(11) . . ?
C77 O16 Gd2 141.5(10) . . ?
C9 N1 C8 103.3(7) . . ?
C9 N1 Gd1 130.7(6) . . ?
C8 N1 Gd1 122.7(6) . . ?
C9 N2 N3 111.3(8) . . ?
C9 N2 H2 124.4 . . ?
N3 N2 H2 124.4 . . ?
C8 N3 N2 102.6(7) . . ?
O1 N4 C7 126.6(9) . . ?
O1 N4 C1 119.8(8) . . ?
C7 N4 C1 113.0(9) . . ?
O2 N5 C7 126.9(9) . . ?
O2 N5 C4 118.7(8) . . ?
C7 N5 C4 114.2(9) . . ?
C49 N6 C48 102.9(8) . . ?
C49 N6 Gd2 134.1(7) . . ?
C48 N6 Gd2 123.0(6) . . ?
C49 N7 N8 113.2(8) . . ?
C49 N7 H7 123.4 . . ?
N8 N7 H7 123.4 . . ?
C48 N8 N7 101.8(8) . . ?
O9 N9 C47 124.9(8) . . ?
O9 N9 C44 121.6(8) . . ?
C47 N9 C44 113.4(8) . . ?
O10 N10 C47 127.5(8) . . ?
O10 N10 C41 122.6(7) . . ?
C47 N10 C41 109.3(8) . . ?
C3 C1 N4 108.2(12) . . ?
C3 C1 C2 108.1(12) . . ?
N4 C1 C2 107.9(10) . . ?
C3 C1 C4 117.4(12) . . ?
N4 C1 C4 101.0(9) . . ?
C2 C1 C4 113.6(14) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 108.0 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 110.0 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.3 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N5 113.7(13) . . ?
C5 C4 C6 109.1(12) . . ?
N5 C4 C6 104.3(13) . . ?
C5 C4 C1 115.1(14) . . ?
N5 C4 C1 99.8(9) . . ?
C6 C4 C1 114.1(13) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 107.6 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 112.0 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 110.1 . . ?
C4 C6 H6B 109.1 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.1 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 N4 107.6(9) . . ?
N5 C7 C8 127.0(9) . . ?
N4 C7 C8 125.4(9) . . ?
N3 C8 N1 113.2(8) . . ?
N3 C8 C7 122.0(8) . . ?
N1 C8 C7 124.7(8) . . ?
N2 C9 N1 109.6(9) . . ?
N2 C9 C10 122.4(9) . . ?
N1 C9 C10 128.0(8) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 110.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 122.0(16) . . ?
C16 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 112.0(16) . . ?
C13 C12 H12 124.0 . . ?
C11 C12 H12 124.0 . . ?
C14 C13 C12 129.8(18) . . ?
C14 C13 H13 115.1 . . ?
C12 C13 H13 115.1 . . ?
C13 C14 C15 117.8(17) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C14 C15 C16 116.6(16) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C11 C16 C15 121.7(16) . . ?
C11 C16 C17 119.0(16) . . ?
C15 C16 C17 119.0(16) . . ?
O4 C17 C18 123.9(11) . . ?
O4 C17 C16 114.9(14) . . ?
C18 C17 C16 121.0(13) . . ?
C19 C18 C17 120.1(11) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O3 C19 C18 132.4(12) . . ?
O3 C19 C20 109.3(10) . . ?
C18 C19 C20 118.3(11) . . ?
F2 C20 F1 107.3(13) . . ?
F2 C20 F3 109.0(13) . . ?
F1 C20 F3 105.1(14) . . ?
F2 C20 C19 111.1(13) . . ?
F1 C20 C19 111.7(13) . . ?
F3 C20 C19 112.4(13) . . ?
C22 C21 C26 118.5(15) . . ?
C22 C21 H21 120.7 . . ?
C26 C21 H21 120.7 . . ?
C23 C22 C21 120.8(15) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 126.2(15) . . ?
C22 C23 H23 116.9 . . ?
C24 C23 H23 116.9 . . ?
C25 C24 C23 113.7(14) . . ?
C25 C24 H24 123.1 . . ?
C23 C24 H24 123.1 . . ?
C26 C25 C24 119.3(14) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 121.2(13) . . ?
C25 C26 C27 117.6(13) . . ?
C21 C26 C27 121.2(13) . . ?
O5 C27 C28 123.1(10) . . ?
O5 C27 C26 115.0(12) . . ?
C28 C27 C26 121.9(11) . . ?
C29 C28 C27 121.9(10) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
O6 C29 C28 130.1(11) . . ?
O6 C29 C30 110.8(11) . . ?
C28 C29 C30 119.0(11) . . ?
F5 C30 F6 107.3(14) . . ?
F5 C30 F4 107.8(11) . . ?
F6 C30 F4 107.0(11) . . ?
F5 C30 C29 110.4(10) . . ?
F6 C30 C29 111.5(11) . . ?
F4 C30 C29 112.7(13) . . ?
C32 C31 C36 120.5(10) . . ?
C32 C31 H31 119.7 . . ?
C36 C31 H31 119.7 . . ?
C31 C32 C33 120.1(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.5(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.3(11) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.8(11) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 117.7(9) . . ?
C31 C36 C37 119.2(9) . . ?
C35 C36 C37 123.0(10) . . ?
O8 C37 C38 123.9(10) . . ?
O8 C37 C36 114.7(9) . . ?
C38 C37 C36 121.3(9) . . ?
C39 C38 C37 122.2(10) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
O7 C39 C38 130.9(9) . . ?
O7 C39 C40 112.6(8) . . ?
C38 C39 C40 116.4(10) . . ?
F9 C40 F7 106.4(10) . . ?
F9 C40 F8 107.4(9) . . ?
F7 C40 F8 105.6(9) . . ?
F9 C40 C39 115.9(9) . . ?
F7 C40 C39 112.2(9) . . ?
F8 C40 C39 108.8(9) . . ?
C43 C41 N10 110.1(8) . . ?
C43 C41 C42 110.5(9) . . ?
N10 C41 C42 104.6(7) . . ?
C43 C41 C44 116.2(8) . . ?
N10 C41 C44 101.4(8) . . ?
C42 C41 C44 113.0(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.3 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.3 . . ?
C41 C43 H43B 109.1 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 110.0 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 C46 108.9(8) . . ?
N9 C44 C45 106.0(9) . . ?
C46 C44 C45 110.8(9) . . ?
N9 C44 C41 100.9(7) . . ?
C46 C44 C41 116.0(9) . . ?
C45 C44 C41 113.2(8) . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.3 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.1 . . ?
C44 C46 H46B 109.1 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 110.2 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 N10 109.6(8) . . ?
N9 C47 C48 125.4(8) . . ?
N10 C47 C48 125.0(9) . . ?
N8 C48 N6 113.6(8) . . ?
N8 C48 C47 122.3(9) . . ?
N6 C48 C47 124.0(8) . . ?
N7 C49 N6 108.5(9) . . ?
N7 C49 C50 126.9(9) . . ?
N6 C49 C50 124.6(9) . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.7 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 120.5(14) . . ?
C56 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 121.2(12) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 119.0(11) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 120.2(11) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 118.3(12) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C51 C56 C55 120.5(13) . . ?
C51 C56 C57 113.9(13) . . ?
C55 C56 C57 125.6(13) . . ?
O12 C57 C56 115.3(13) . . ?
O12 C57 C58 126.8(12) . . ?
C56 C57 C58 117.9(14) . . ?
C59 C58 C57 121.0(13) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
O11 C59 C58 125.9(13) . . ?
O11 C59 C60 117.8(12) . . ?
C58 C59 C60 112.9(13) . . ?
F10 C60 F12 106.3(12) . . ?
F10 C60 C59 119.1(13) . . ?
F12 C60 C59 122.1(16) . . ?
F10 C60 F11 102.3(16) . . ?
F12 C60 F11 98.8(13) . . ?
C59 C60 F11 104.3(12) . . ?
C62 C61 C66 121.7(16) . . ?
C62 C61 H61 119.2 . . ?
C66 C61 H61 119.2 . . ?
C61 C62 C63 119.3(18) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.7(17) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 120.5(17) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 117.8(15) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C61 C66 C65 120.0(13) . . ?
C61 C66 C67 123.8(11) . . ?
C65 C66 C67 116.1(11) . . ?
O14 C67 C68 121.8(10) . . ?
O14 C67 C66 118.9(9) . . ?
C68 C67 C66 119.3(9) . . ?
C69 C68 C67 123.4(9) . . ?
C69 C68 H68 118.3 . . ?
C67 C68 H68 118.3 . . ?
O13 C69 C68 130.0(9) . . ?
O13 C69 C70 111.4(9) . . ?
C68 C69 C70 118.6(9) . . ?
F14 C70 F13 107.1(8) . . ?
F14 C70 F15 107.6(10) . . ?
F13 C70 F15 108.6(10) . . ?
F14 C70 C69 111.8(10) . . ?
F13 C70 C69 112.8(10) . . ?
F15 C70 C69 108.8(8) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 H71 120.0 . . ?
C76 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 C77 116.1(11) . . ?
C71 C76 C77 123.8(11) . . ?
O16 C77 C78 116.1(12) . . ?
O16 C77 C76 123.9(14) . . ?
C78 C77 C76 120.0(14) . . ?
C77 C78 C79 126.2(15) . . ?
C77 C78 H78 116.9 . . ?
C79 C78 H78 116.9 . . ?
O15 C79 C78 128.9(16) . . ?
O15 C79 C80 111.9(16) . . ?
C78 C79 C80 118.0(16) . . ?
F18 C80 F17 112.2(16) . . ?
F18 C80 F16 94.1(15) . . ?
F17 C80 F16 100.3(16) . . ?
F18 C80 C79 116.4(18) . . ?
F17 C80 C79 120.8(18) . . ?
F16 C80 C79 107.7(15) . . ?

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
C9 N2 N3 C8 0.0(10) . . . . ?
Gd1 O1 N4 C7 -47.8(14) . . . . ?
Gd1 O1 N4 C1 122.8(9) . . . . ?
C49 N7 N8 C48 -0.1(9) . . . . ?
Gd2 O9 N9 C47 56.5(10) . . . . ?
Gd2 O9 N9 C44 -119.6(8) . . . . ?
O1 N4 C1 C3 45.3(15) . . . . ?
C7 N4 C1 C3 -142.9(11) . . . . ?
O1 N4 C1 C2 -71.4(14) . . . . ?
C7 N4 C1 C2 100.4(11) . . . . ?
O1 N4 C1 C4 169.1(11) . . . . ?
C7 N4 C1 C4 -19.1(14) . . . . ?
O2 N5 C4 C5 44.3(17) . . . . ?
C7 N5 C4 C5 -140.2(12) . . . . ?
O2 N5 C4 C6 -74.5(15) . . . . ?
C7 N5 C4 C6 101.1(12) . . . . ?
O2 N5 C4 C1 167.4(11) . . . . ?
C7 N5 C4 C1 -17.1(16) . . . . ?
C3 C1 C4 C5 -101.3(18) . . . . ?
N4 C1 C4 C5 141.5(13) . . . . ?
C2 C1 C4 C5 26.3(16) . . . . ?
C3 C1 C4 N5 136.6(14) . . . . ?
N4 C1 C4 N5 19.3(14) . . . . ?
C2 C1 C4 N5 -95.9(14) . . . . ?
C3 C1 C4 C6 26(2) . . . . ?
N4 C1 C4 C6 -91.3(14) . . . . ?
C2 C1 C4 C6 153.5(13) . . . . ?
O2 N5 C7 N4 -179.0(10) . . . . ?
C4 N5 C7 N4 5.9(14) . . . . ?
O2 N5 C7 C8 0.3(19) . . . . ?
C4 N5 C7 C8 -174.9(11) . . . . ?
O1 N4 C7 N5 -179.9(10) . . . . ?
C1 N4 C7 N5 9.0(13) . . . . ?
O1 N4 C7 C8 0.8(18) . . . . ?
C1 N4 C7 C8 -170.3(11) . . . . ?
N2 N3 C8 N1 0.2(10) . . . . ?
N2 N3 C8 C7 179.2(9) . . . . ?
C9 N1 C8 N3 -0.3(10) . . . . ?
Gd1 N1 C8 N3 -161.8(6) . . . . ?
C9 N1 C8 C7 -179.3(9) . . . . ?
Gd1 N1 C8 C7 19.2(12) . . . . ?
N5 C7 C8 N3 12.1(17) . . . . ?
N4 C7 C8 N3 -168.7(10) . . . . ?
N5 C7 C8 N1 -169.0(10) . . . . ?
N4 C7 C8 N1 10.2(16) . . . . ?
N3 N2 C9 N1 -0.2(11) . . . . ?
N3 N2 C9 C10 178.5(9) . . . . ?
C8 N1 C9 N2 0.3(10) . . . . ?
Gd1 N1 C9 N2 159.7(6) . . . . ?
C8 N1 C9 C10 -178.4(10) . . . . ?
Gd1 N1 C9 C10 -18.9(15) . . . . ?
C16 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 5(3) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
C12 C11 C16 C17 175.2(13) . . . . ?
C14 C15 C16 C11 0(2) . . . . ?
C14 C15 C16 C17 -174.2(13) . . . . ?
Gd1 O4 C17 C18 22.6(16) . . . . ?
Gd1 O4 C17 C16 -152.3(9) . . . . ?
C11 C16 C17 O4 19.4(19) . . . . ?
C15 C16 C17 O4 -166.6(12) . . . . ?
C11 C16 C17 C18 -155.7(13) . . . . ?
C15 C16 C17 C18 18(2) . . . . ?
O4 C17 C18 C19 2.9(18) . . . . ?
C16 C17 C18 C19 177.5(11) . . . . ?
Gd1 O3 C19 C18 -29.7(18) . . . . ?
Gd1 O3 C19 C20 152.4(9) . . . . ?
C17 C18 C19 O3 2(2) . . . . ?
C17 C18 C19 C20 179.4(12) . . . . ?
O3 C19 C20 F2 -66.0(15) . . . . ?
C18 C19 C20 F2 115.8(13) . . . . ?
O3 C19 C20 F1 53.8(16) . . . . ?
C18 C19 C20 F1 -124.4(13) . . . . ?
O3 C19 C20 F3 171.6(12) . . . . ?
C18 C19 C20 F3 -7(2) . . . . ?
C26 C21 C22 C23 5(2) . . . . ?
C21 C22 C23 C24 -7(2) . . . . ?
C22 C23 C24 C25 5(2) . . . . ?
C23 C24 C25 C26 -1.4(19) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C24 C25 C26 C27 178.6(11) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
C22 C21 C26 C27 -179.9(12) . . . . ?
Gd1 O5 C27 C28 28.5(15) . . . . ?
Gd1 O5 C27 C26 -151.5(8) . . . . ?
C25 C26 C27 O5 -9.5(16) . . . . ?
C21 C26 C27 O5 169.0(11) . . . . ?
C25 C26 C27 C28 170.5(12) . . . . ?
C21 C26 C27 C28 -11.0(18) . . . . ?
O5 C27 C28 C29 -2.0(17) . . . . ?
C26 C27 C28 C29 178.0(11) . . . . ?
Gd1 O6 C29 C28 -12.9(16) . . . . ?
Gd1 O6 C29 C30 163.1(8) . . . . ?
C27 C28 C29 O6 -5.2(19) . . . . ?
C27 C28 C29 C30 179.2(11) . . . . ?
O6 C29 C30 F5 -60.7(16) . . . . ?
C28 C29 C30 F5 115.8(13) . . . . ?
O6 C29 C30 F6 58.5(12) . . . . ?
C28 C29 C30 F6 -125.1(12) . . . . ?
O6 C29 C30 F4 178.8(10) . . . . ?
C28 C29 C30 F4 -4.8(17) . . . . ?
C36 C31 C32 C33 0.7(15) . . . . ?
C31 C32 C33 C34 -1.7(15) . . . . ?
C32 C33 C34 C35 2.0(14) . . . . ?
C33 C34 C35 C36 -1.3(13) . . . . ?
C32 C31 C36 C35 0.0(13) . . . . ?
C32 C31 C36 C37 178.0(8) . . . . ?
C34 C35 C36 C31 0.3(13) . . . . ?
C34 C35 C36 C37 -177.6(8) . . . . ?
Gd1 O8 C37 C38 2.4(14) . . . . ?
Gd1 O8 C37 C36 -178.1(5) . . . . ?
C31 C36 C37 O8 -5.2(12) . . . . ?
C35 C36 C37 O8 172.7(8) . . . . ?
C31 C36 C37 C38 174.2(8) . . . . ?
C35 C36 C37 C38 -7.9(13) . . . . ?
O8 C37 C38 C39 -6.2(15) . . . . ?
C36 C37 C38 C39 174.4(8) . . . . ?
Gd1 O7 C39 C38 12.8(15) . . . . ?
Gd1 O7 C39 C40 -170.3(5) . . . . ?
C37 C38 C39 O7 -1.8(16) . . . . ?
C37 C38 C39 C40 -178.6(8) . . . . ?
O7 C39 C40 F9 -173.5(8) . . . . ?
C38 C39 C40 F9 3.9(13) . . . . ?
O7 C39 C40 F7 -51.0(12) . . . . ?
C38 C39 C40 F7 126.3(10) . . . . ?
O7 C39 C40 F8 65.5(11) . . . . ?
C38 C39 C40 F8 -117.2(10) . . . . ?
O10 N10 C41 C43 -44.1(12) . . . . ?
C47 N10 C41 C43 144.4(8) . . . . ?
O10 N10 C41 C42 74.6(10) . . . . ?
C47 N10 C41 C42 -96.9(9) . . . . ?
O10 N10 C41 C44 -167.7(7) . . . . ?
C47 N10 C41 C44 20.8(9) . . . . ?
O9 N9 C44 C46 -42.6(12) . . . . ?
C47 N9 C44 C46 140.9(9) . . . . ?
O9 N9 C44 C45 76.7(10) . . . . ?
C47 N9 C44 C45 -99.8(9) . . . . ?
O9 N9 C44 C41 -165.1(7) . . . . ?
C47 N9 C44 C41 18.3(9) . . . . ?
C43 C41 C44 N9 -141.2(9) . . . . ?
N10 C41 C44 N9 -21.9(8) . . . . ?
C42 C41 C44 N9 89.5(9) . . . . ?
C43 C41 C44 C46 101.3(11) . . . . ?
N10 C41 C44 C46 -139.3(8) . . . . ?
C42 C41 C44 C46 -28.0(12) . . . . ?
C43 C41 C44 C45 -28.4(13) . . . . ?
N10 C41 C44 C45 90.9(9) . . . . ?
C42 C41 C44 C45 -157.7(9) . . . . ?
O9 N9 C47 N10 177.9(7) . . . . ?
C44 N9 C47 N10 -5.7(10) . . . . ?
O9 N9 C47 C48 -0.6(13) . . . . ?
C44 N9 C47 C48 175.8(8) . . . . ?
O10 N10 C47 N9 178.6(8) . . . . ?
C41 N10 C47 N9 -10.4(9) . . . . ?
O10 N10 C47 C48 -2.8(14) . . . . ?
C41 N10 C47 C48 168.1(8) . . . . ?
N7 N8 C48 N6 -0.7(9) . . . . ?
N7 N8 C48 C47 -176.6(8) . . . . ?
C49 N6 C48 N8 1.2(10) . . . . ?
Gd2 N6 C48 N8 -176.1(5) . . . . ?
C49 N6 C48 C47 177.0(8) . . . . ?
Gd2 N6 C48 C47 -0.3(11) . . . . ?
N9 C47 C48 N8 149.4(8) . . . . ?
N10 C47 C48 N8 -28.9(13) . . . . ?
N9 C47 C48 N6 -26.0(13) . . . . ?
N10 C47 C48 N6 155.7(8) . . . . ?
N8 N7 C49 N6 0.9(11) . . . . ?
N8 N7 C49 C50 -179.1(9) . . . . ?
C48 N6 C49 N7 -1.2(10) . . . . ?
Gd2 N6 C49 N7 175.6(6) . . . . ?
C48 N6 C49 C50 178.8(9) . . . . ?
Gd2 N6 C49 C50 -4.4(14) . . . . ?
C56 C51 C52 C53 -8(2) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C55 0.8(18) . . . . ?
C53 C54 C55 C56 -0.5(18) . . . . ?
C52 C51 C56 C55 8(2) . . . . ?
C52 C51 C56 C57 -171.9(13) . . . . ?
C54 C55 C56 C51 -4(2) . . . . ?
C54 C55 C56 C57 176.0(12) . . . . ?
Gd2 O12 C57 C56 165.2(8) . . . . ?
Gd2 O12 C57 C58 -14.3(17) . . . . ?
C51 C56 C57 O12 -27.4(17) . . . . ?
C55 C56 C57 O12 152.5(12) . . . . ?
C51 C56 C57 C58 152.2(13) . . . . ?
C55 C56 C57 C58 -28(2) . . . . ?
O12 C57 C58 C59 1(2) . . . . ?
C56 C57 C58 C59 -178.9(13) . . . . ?
Gd2 O11 C59 C58 36(2) . . . . ?
Gd2 O11 C59 C60 -166.0(11) . . . . ?
C57 C58 C59 O11 -11(2) . . . . ?
C57 C58 C59 C60 -169.0(13) . . . . ?
O11 C59 C60 F10 -32(2) . . . . ?
C58 C59 C60 F10 128.5(17) . . . . ?
O11 C59 C60 F12 -168.5(14) . . . . ?
C58 C59 C60 F12 -8(2) . . . . ?
O11 C59 C60 F11 81.3(15) . . . . ?
C58 C59 C60 F11 -118.4(15) . . . . ?
C66 C61 C62 C63 -1(3) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C62 C63 C64 C65 1(3) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C62 C61 C66 C65 2(2) . . . . ?
C62 C61 C66 C67 179.2(14) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
C64 C65 C66 C67 -178.4(14) . . . . ?
Gd2 O14 C67 C68 3.3(15) . . . . ?
Gd2 O14 C67 C66 -177.4(7) . . . . ?
C61 C66 C67 O14 168.2(11) . . . . ?
C65 C66 C67 O14 -14.1(15) . . . . ?
C61 C66 C67 C68 -12.4(16) . . . . ?
C65 C66 C67 C68 165.3(11) . . . . ?
O14 C67 C68 C69 -7.1(16) . . . . ?
C66 C67 C68 C69 173.6(10) . . . . ?
Gd2 O13 C69 C68 7.5(16) . . . . ?
Gd2 O13 C69 C70 -174.0(7) . . . . ?
C67 C68 C69 O13 1.8(18) . . . . ?
C67 C68 C69 C70 -176.6(10) . . . . ?
O13 C69 C70 F14 58.7(12) . . . . ?
C68 C69 C70 F14 -122.6(10) . . . . ?
O13 C69 C70 F13 179.5(9) . . . . ?
C68 C69 C70 F13 -1.9(15) . . . . ?
O13 C69 C70 F15 -60.0(12) . . . . ?
C68 C69 C70 F15 118.7(10) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C74 C75 C76 C77 177.4(11) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C71 C76 C77 -177.2(12) . . . . ?
Gd2 O16 C77 C78 -13(3) . . . . ?
Gd2 O16 C77 C76 168.4(9) . . . . ?
C75 C76 C77 O16 16(2) . . . . ?
C71 C76 C77 O16 -166.3(12) . . . . ?
C75 C76 C77 C78 -162.6(13) . . . . ?
C71 C76 C77 C78 15(2) . . . . ?
O16 C77 C78 C79 -6(3) . . . . ?
C76 C77 C78 C79 172.6(15) . . . . ?
Gd2 O15 C79 C78 23(2) . . . . ?
Gd2 O15 C79 C80 -169.4(11) . . . . ?
C77 C78 C79 O15 0(3) . . . . ?
C77 C78 C79 C80 -166.9(17) . . . . ?
O15 C79 C80 F18 -61(2) . . . . ?
C78 C79 C80 F18 108(2) . . . . ?
O15 C79 C80 F17 157.2(16) . . . . ?
C78 C79 C80 F17 -34(3) . . . . ?
O15 C79 C80 F16 43(2) . . . . ?
C78 C79 C80 F16 -148.1(15) . . . . ?

_refine_diff_density_max         2.737
_refine_diff_density_min         -2.907
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-2

