# 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_n130527a
_database_code_depnum_ccdc_archive 'CCDC 990176'
_audit_update_record             
;
2014-03-05 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H76 Dy2 F36 N10 O20'
_chemical_formula_weight         2446.46

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.223(2)
_cell_length_b                   12.935(3)
_cell_length_c                   31.349(6)
_cell_angle_alpha                89.49(3)
_cell_angle_beta                 80.03(3)
_cell_angle_gamma                75.48(3)
_cell_volume                     4722.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    23334
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      25.01

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23334
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16344
_reflns_number_gt                13437
_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)+(0.0753P)²+132.5166P] 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         16344
_refine_ls_number_parameters     1246
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2380
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          1.057
_refine_ls_shift/su_mean         0.006

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 0.83115(5) 0.79501(5) 0.397865(19) 0.02173(17) Uani 1 1 d . . .
Dy2 Dy 0.27061(5) 0.32107(5) 0.15923(2) 0.02634(19) Uani 1 1 d . . .
C1 C 0.8785(11) 0.7364(10) 0.2705(4) 0.0248(11) Uani 1 1 d . . .
C2 C 0.8260(11) 0.7790(10) 0.2360(4) 0.0248(11) Uani 1 1 d . . .
H2 H 0.8650 0.8100 0.2133 0.030 Uiso 1 1 calc R . .
C3 C 0.7144(11) 0.7739(10) 0.2363(4) 0.0248(11) Uani 1 1 d . . .
H3 H 0.6763 0.8036 0.2141 0.030 Uiso 1 1 calc R . .
C4 C 0.6588(11) 0.7240(10) 0.2700(4) 0.0248(11) Uani 1 1 d . . .
H4 H 0.5835 0.7201 0.2708 0.030 Uiso 1 1 calc R . .
C5 C 0.7199(11) 0.6804(10) 0.3023(4) 0.0248(11) Uani 1 1 d . . .
C6 C 0.9925(12) 0.7436(10) 0.2734(4) 0.028(3) Uani 1 1 d . . .
C7 C 0.6684(10) 0.6242(9) 0.3374(4) 0.021(3) Uani 1 1 d . . .
C8 C 1.1889(13) 0.7489(15) 0.2536(5) 0.044(4) Uani 1 1 d . . .
C9 C 0.5572(11) 0.5129(11) 0.3740(5) 0.031(3) Uani 1 1 d . . .
C10 C 1.1576(16) 0.760(2) 0.3002(6) 0.073(7) Uani 1 1 d . . .
C11 C 0.6216(12) 0.5549(11) 0.4067(5) 0.030(3) Uani 1 1 d . . .
C12 C 1.265(2) 0.796(3) 0.2253(8) 0.100(10) Uani 1 1 d . . .
H12A H 1.2260 0.8678 0.2195 0.150 Uiso 1 1 calc R . .
H12B H 1.2922 0.7548 0.1986 0.150 Uiso 1 1 calc R . .
H12C H 1.3297 0.7986 0.2387 0.150 Uiso 1 1 calc R . .
C13 C 1.2563(17) 0.6182(17) 0.2450(7) 0.072(6) Uani 1 1 d . . .
H13A H 1.3375 0.6088 0.2431 0.108 Uiso 1 1 calc R . .
H13B H 1.2416 0.5930 0.2183 0.108 Uiso 1 1 calc R . .
H13C H 1.2284 0.5783 0.2685 0.108 Uiso 1 1 calc R . .
C14 C 0.4273(13) 0.5327(13) 0.3900(6) 0.046(4) Uani 1 1 d . . .
H14A H 0.3950 0.6070 0.3980 0.069 Uiso 1 1 calc R . .
H14B H 0.4136 0.4902 0.4146 0.069 Uiso 1 1 calc R . .
H14C H 0.3920 0.5133 0.3672 0.069 Uiso 1 1 calc R . .
C15 C 0.6079(14) 0.3969(12) 0.3580(6) 0.049(4) Uani 1 1 d . . .
H15A H 0.5701 0.3815 0.3353 0.074 Uiso 1 1 calc R . .
H15B H 0.5969 0.3504 0.3815 0.074 Uiso 1 1 calc R . .
H15C H 0.6885 0.3858 0.3470 0.074 Uiso 1 1 calc R . .
C16 C 1.1231(19) 0.8927(15) 0.3090(9) 0.079(7) Uani 1 1 d . . .
H16A H 1.0495 0.9147 0.3276 0.118 Uiso 1 1 calc R . .
H16B H 1.1199 0.9274 0.2819 0.118 Uiso 1 1 calc R . .
H16C H 1.1801 0.9120 0.3226 0.118 Uiso 1 1 calc R . .
C17 C 1.2247(14) 0.7220(15) 0.3316(5) 0.048(4) Uani 1 1 d . . .
H17A H 1.2343 0.6462 0.3338 0.072 Uiso 1 1 calc R . .
H17B H 1.1874 0.7569 0.3591 0.072 Uiso 1 1 calc R . .
H17C H 1.2985 0.7367 0.3236 0.072 Uiso 1 1 calc R . .
C18 C 0.5484(13) 0.6443(12) 0.4386(5) 0.038(3) Uani 1 1 d . . .
H18A H 0.5974 0.6728 0.4534 0.056 Uiso 1 1 calc R . .
H18B H 0.4964 0.6164 0.4592 0.056 Uiso 1 1 calc R . .
H18C H 0.5055 0.6999 0.4231 0.056 Uiso 1 1 calc R . .
C19 C 0.6925(14) 0.4675(12) 0.4301(6) 0.045(4) Uani 1 1 d . . .
H19A H 0.7453 0.4167 0.4093 0.067 Uiso 1 1 calc R . .
H19B H 0.6428 0.4321 0.4484 0.067 Uiso 1 1 calc R . .
H19C H 0.7346 0.4981 0.4475 0.067 Uiso 1 1 calc R . .
C20 C 0.7887(12) 1.0655(10) 0.3008(5) 0.031(3) Uani 1 1 d . . .
C21 C 0.7468(12) 0.9844(10) 0.3297(4) 0.024(3) Uani 1 1 d . . .
C22 C 0.6301(11) 0.9917(11) 0.3399(4) 0.029(3) Uani 1 1 d . . .
H22 H 0.5789 1.0496 0.3305 0.035 Uiso 1 1 calc R . .
C23 C 0.5878(11) 0.9154(10) 0.3637(4) 0.023(3) Uani 1 1 d . . .
C24 C 0.4592(12) 0.9182(12) 0.3683(5) 0.038(4) Uani 1 1 d . . .
C25 C 1.1083(14) 0.6072(14) 0.4740(5) 0.041(4) Uani 1 1 d . . .
C26 C 0.989(2) 0.6696(19) 0.4666(8) 0.079(6) Uani 1 1 d U . .
C27 C 0.902(2) 0.704(2) 0.5067(8) 0.089(8) Uani 1 1 d . . .
H27 H 0.9225 0.6956 0.5340 0.107 Uiso 1 1 calc R . .
C28 C 0.784(2) 0.7497(19) 0.5017(8) 0.079(7) Uani 1 1 d . . .
C29 C 0.6971(15) 0.7752(15) 0.5435(5) 0.050(5) Uani 1 1 d . . .
C30 C 1.080(2) 0.9878(15) 0.4324(10) 0.077(7) Uani 1 1 d . . .
C31 C 0.971(2) 0.958(3) 0.4289(9) 0.096(8) Uani 1 1 d U . .
C33 C 0.755(2) 1.039(2) 0.4450(9) 0.097(5) Uani 1 1 d U . .
C34 C 0.6593(16) 1.1355(12) 0.4627(6) 0.048(4) Uani 1 1 d . . .
C35 C -0.0248(10) 0.4692(6) 0.2327(4) 0.0202(10) Uani 1 1 d D . .
C36 C -0.1386(10) 0.4720(7) 0.2310(4) 0.0202(10) Uani 1 1 d D . .
H36 H -0.1844 0.4446 0.2527 0.024 Uiso 1 1 calc R . .
C37 C -0.1795(10) 0.5182(7) 0.1947(4) 0.0202(10) Uani 1 1 d D . .
H37 H -0.2557 0.5217 0.1933 0.024 Uiso 1 1 calc R . .
C38 C -0.1111(10) 0.5637(7) 0.1571(4) 0.0202(10) Uani 1 1 d DU . .
H38 H -0.1367 0.5934 0.1324 0.024 Uiso 1 1 calc R . .
C39 C 0.0003(10) 0.5511(7) 0.1677(4) 0.0202(10) Uani 1 1 d D . .
C40 C 0.0292(11) 0.4094(9) 0.2671(4) 0.021(3) Uani 1 1 d . . .
C41 C 0.0718(12) 0.6017(11) 0.1384(4) 0.031(3) Uani 1 1 d . . .
C42 C 0.0537(13) 0.3495(11) 0.3376(4) 0.032(3) Uani 1 1 d . . .
C43 C 0.1278(15) 0.7127(16) 0.0813(6) 0.056(5) Uani 1 1 d . . .
C44 C 0.1665(12) 0.2987(10) 0.3048(4) 0.026(3) Uani 1 1 d . . .
C45 C 0.2342(15) 0.6283(13) 0.0894(5) 0.043(4) Uani 1 1 d . . .
C46 C 0.0609(15) 0.4457(15) 0.3633(5) 0.053(5) Uani 1 1 d . . .
H46A H 0.0940 0.4923 0.3441 0.080 Uiso 1 1 calc R . .
H46B H 0.1079 0.4223 0.3848 0.080 Uiso 1 1 calc R . .
H46C H -0.0148 0.4834 0.3772 0.080 Uiso 1 1 calc R . .
C47 C 0.0091(14) 0.2693(14) 0.3671(5) 0.045(4) Uani 1 1 d . . .
H47A H -0.0559 0.3064 0.3880 0.067 Uiso 1 1 calc R . .
H47B H 0.0686 0.2312 0.3820 0.067 Uiso 1 1 calc R . .
H47C H -0.0136 0.2196 0.3501 0.067 Uiso 1 1 calc R . .
C48 C 0.124(2) 0.8277(17) 0.0957(8) 0.083(7) Uani 1 1 d . . .
H48A H 0.0457 0.8682 0.1034 0.124 Uiso 1 1 calc R . .
H48B H 0.1628 0.8611 0.0723 0.124 Uiso 1 1 calc R . .
H48C H 0.1617 0.8254 0.1203 0.124 Uiso 1 1 calc R . .
C49 C 0.096(2) 0.723(2) 0.0377(8) 0.091(7) Uani 1 1 d U . .
H49A H 0.1022 0.6532 0.0256 0.137 Uiso 1 1 calc R . .
H49B H 0.1458 0.7574 0.0192 0.137 Uiso 1 1 calc R . .
H49C H 0.0177 0.7649 0.0400 0.137 Uiso 1 1 calc R . .
C50 C 0.1749(15) 0.1836(10) 0.2902(5) 0.038(4) Uani 1 1 d . . .
H50A H 0.2319 0.1642 0.2644 0.058 Uiso 1 1 calc R . .
H50B H 0.1019 0.1786 0.2843 0.058 Uiso 1 1 calc R . .
H50C H 0.1963 0.1360 0.3127 0.058 Uiso 1 1 calc R . .
C51 C 0.2751(14) 0.3083(12) 0.3175(5) 0.040(4) Uani 1 1 d . . .
H51A H 0.3386 0.2744 0.2954 0.059 Uiso 1 1 calc R . .
H51B H 0.2835 0.2742 0.3445 0.059 Uiso 1 1 calc R . .
H51C H 0.2734 0.3824 0.3207 0.059 Uiso 1 1 calc R . .
C52 C 0.275(2) 0.5359(18) 0.0543(6) 0.074(6) Uani 1 1 d . . .
H52A H 0.3359 0.4815 0.0625 0.111 Uiso 1 1 calc R . .
H52B H 0.3012 0.5632 0.0270 0.111 Uiso 1 1 calc R . .
H52C H 0.2116 0.5059 0.0518 0.111 Uiso 1 1 calc R . .
C53 C 0.3266(17) 0.6760(18) 0.1021(8) 0.076(7) Uani 1 1 d . . .
H53A H 0.2958 0.7194 0.1282 0.115 Uiso 1 1 calc R . .
H53B H 0.3516 0.7191 0.0792 0.115 Uiso 1 1 calc R . .
H53C H 0.3907 0.6194 0.1069 0.115 Uiso 1 1 calc R . .
C54 C -0.0287(15) 0.1595(13) 0.1975(5) 0.045(4) Uani 1 1 d . . .
C55 C 0.0372(13) 0.2299(12) 0.1696(5) 0.035(3) Uani 1 1 d . . .
C56 C 0.0070(13) 0.2627(12) 0.1299(4) 0.035(3) Uani 1 1 d . . .
H56 H -0.0476 0.2358 0.1196 0.042 Uiso 1 1 calc R . .
C57 C 0.0555(14) 0.3337(13) 0.1055(5) 0.040(4) Uani 1 1 d . . .
C58 C 0.0118(17) 0.3707(16) 0.0636(5) 0.054(5) Uani 1 1 d . . .
C59 C 0.5066(18) 0.0332(13) 0.2161(6) 0.056(5) Uani 1 1 d . . .
C60 C 0.4699(15) 0.1481(12) 0.2015(5) 0.040(4) Uani 1 1 d . . .
C61 C 0.5376(16) 0.2125(14) 0.2082(7) 0.060(5) Uani 1 1 d . . .
H61 H 0.6024 0.1854 0.2205 0.072 Uiso 1 1 calc R . .
C62 C 0.5104(13) 0.3221(12) 0.1964(5) 0.041(4) Uani 1 1 d . . .
C63 C 0.5978(14) 0.3861(14) 0.2010(6) 0.049(4) Uani 1 1 d . . .
C64 C 0.3338(17) 0.0075(13) 0.0752(6) 0.054(5) Uani 1 1 d . . .
C65 C 0.3560(13) 0.1141(11) 0.0864(5) 0.037(3) Uani 1 1 d . . .
C66 C 0.4490(17) 0.1474(14) 0.0612(6) 0.058(5) Uani 1 1 d . . .
H66 H 0.4951 0.1042 0.0380 0.070 Uiso 1 1 calc R . .
C67 C 0.4710(14) 0.2418(13) 0.0706(5) 0.042(4) Uani 1 1 d . . .
C68 C 0.567(2) 0.2741(17) 0.0415(7) 0.074(7) Uani 1 1 d . . .
C69 C 0.644(4) 0.581(3) 0.0825(15) 0.192(19) Uani 1 1 d DU . .
H69A H 0.6601 0.5869 0.0516 0.288 Uiso 1 1 calc R . .
H69B H 0.5773 0.5531 0.0901 0.288 Uiso 1 1 calc R . .
H69C H 0.7083 0.5330 0.0918 0.288 Uiso 1 1 calc R . .
C70 C 0.621(3) 0.692(2) 0.1050(10) 0.122(11) Uani 1 1 d DU . .
H70A H 0.5390 0.7268 0.1107 0.147 Uiso 1 1 calc R . .
H70B H 0.6491 0.6864 0.1322 0.147 Uiso 1 1 calc R . .
C71 C 0.686(2) 0.756(2) 0.0725(9) 0.116(11) Uani 1 1 d D . .
H71A H 0.6495 0.7712 0.0473 0.139 Uiso 1 1 calc R . .
H71B H 0.7647 0.7147 0.0629 0.139 Uiso 1 1 calc R . .
C72 C 0.6854(18) 0.8621(19) 0.0955(7) 0.088(8) Uani 1 1 d D . .
H72A H 0.6075 0.9066 0.1025 0.106 Uiso 1 1 calc R . .
H72B H 0.7154 0.8472 0.1222 0.106 Uiso 1 1 calc R . .
C73 C 0.761(2) 0.9205(19) 0.0645(8) 0.084(7) Uani 1 1 d D . .
H73A H 0.7267 0.9385 0.0389 0.101 Uiso 1 1 calc R . .
H73B H 0.8359 0.8717 0.0554 0.101 Uiso 1 1 calc R . .
C74 C 0.778(5) 1.024(3) 0.0841(17) 0.24(3) Uani 1 1 d DU . .
H74A H 0.7974 1.0104 0.1126 0.292 Uiso 1 1 calc R . .
H74B H 0.7065 1.0794 0.0872 0.292 Uiso 1 1 calc R . .
C75 C 0.875(5) 1.063(4) 0.0547(18) 0.24(3) Uani 1 1 d DU . .
H75A H 0.8581 1.0710 0.0258 0.353 Uiso 1 1 calc R . .
H75B H 0.9466 1.0114 0.0541 0.353 Uiso 1 1 calc R . .
H75C H 0.8786 1.1304 0.0659 0.353 Uiso 1 1 calc R . .
F1 F 0.7064(8) 1.1456(8) 0.2909(4) 0.061(3) Uani 1 1 d . . .
F2 F 0.8481(10) 1.0186(8) 0.2631(3) 0.059(3) Uani 1 1 d . . .
F3 F 0.8587(9) 1.1090(8) 0.3185(3) 0.057(3) Uani 1 1 d . . .
F4 F 0.3986(7) 1.0110(8) 0.3544(3) 0.056(3) Uani 1 1 d . . .
F5 F 0.4142(7) 0.9094(8) 0.4082(3) 0.055(3) Uani 1 1 d . . .
F6 F 0.4462(7) 0.8386(9) 0.3454(4) 0.061(3) Uani 1 1 d . . .
F7 F 1.159(2) 0.910(2) 0.4457(8) 0.176(9) Uani 1 1 d U . .
F8 F 1.1353(12) 1.0076(12) 0.3948(6) 0.098(5) Uani 1 1 d . . .
F9 F 1.073(2) 1.062(2) 0.4597(8) 0.177(9) Uani 1 1 d U . .
F10 F 0.7027(17) 1.2020(16) 0.4774(7) 0.138(6) Uani 1 1 d U . .
F11 F 0.6111(10) 1.1765(8) 0.4293(4) 0.070(3) Uani 1 1 d . . .
F12 F 0.5793(16) 1.1233(15) 0.4907(6) 0.130(6) Uani 1 1 d U . .
F13 F 1.0859(19) 0.5751(19) 0.5133(7) 0.155(7) Uani 1 1 d U . .
F14 F 1.1489(12) 0.5272(10) 0.4497(5) 0.098(5) Uani 1 1 d . . .
F15 F 1.185(2) 0.6465(19) 0.4788(8) 0.167(8) Uani 1 1 d U . .
F16 F 0.762(2) 0.761(2) 0.5712(8) 0.174(8) Uani 1 1 d U . .
F17 F 0.6381(9) 0.7033(8) 0.5446(4) 0.062(3) Uani 1 1 d . . .
F18 F 0.6300(16) 0.8641(15) 0.5481(7) 0.132(6) Uani 1 1 d U . .
F19 F 0.0417(9) 0.0691(7) 0.2058(4) 0.065(3) Uani 1 1 d U . .
F20 F -0.1121(11) 0.1377(12) 0.1804(4) 0.089(5) Uani 1 1 d . . .
F21 F -0.0768(9) 0.2079(8) 0.2354(3) 0.054(3) Uani 1 1 d . . .
F22 F -0.0815(11) 0.3405(13) 0.0586(4) 0.093(5) Uani 1 1 d . . .
F23 F -0.0205(12) 0.4785(10) 0.0642(4) 0.080(4) Uani 1 1 d . . .
F24 F 0.0883(11) 0.3429(12) 0.0290(3) 0.083(4) Uani 1 1 d . . .
F25 F 0.6160(14) 0.0055(12) 0.2224(6) 0.109(5) Uani 1 1 d U . .
F26 F 0.5018(11) -0.0377(7) 0.1882(4) 0.073(3) Uani 1 1 d . . .
F27 F 0.4490(16) 0.0165(12) 0.2527(5) 0.116(5) Uani 1 1 d U . .
F28 F 0.6476(12) 0.3607(11) 0.2349(5) 0.099(5) Uani 1 1 d . . .
F29 F 0.5496(9) 0.4884(8) 0.2062(5) 0.079(4) Uani 1 1 d . . .
F30 F 0.6822(11) 0.3660(12) 0.1684(5) 0.102(5) Uani 1 1 d . . .
F31 F 0.3297(11) -0.0513(8) 0.1090(4) 0.073(3) Uani 1 1 d . . .
F32 F 0.2377(14) 0.0238(11) 0.0604(5) 0.101(5) Uani 1 1 d . . .
F33 F 0.4155(14) -0.0485(12) 0.0444(5) 0.107(5) Uani 1 1 d U . .
F34 F 0.6343(10) 0.2030(10) 0.0125(4) 0.080(4) Uani 1 1 d . . .
F35 F 0.5358(14) 0.3629(13) 0.0228(5) 0.117(5) Uani 1 1 d U . .
F36 F 0.6409(12) 0.2988(12) 0.0661(5) 0.097(4) Uani 1 1 d U . .
N1 N 0.8261(9) 0.6893(8) 0.3029(3) 0.0248(11) Uani 1 1 d . . .
N2 N 1.0750(10) 0.7564(9) 0.2393(4) 0.030(3) Uani 1 1 d . . .
N3 N 0.5759(10) 0.5819(9) 0.3367(4) 0.032(3) Uani 1 1 d . . .
N4 N 1.0405(9) 0.7378(8) 0.3087(3) 0.022(2) Uani 1 1 d . . .
N5 N 0.7002(9) 0.6059(8) 0.3764(3) 0.022(2) Uani 1 1 d . . .
N6 N 0.0447(8) 0.5063(6) 0.2028(3) 0.0202(10) Uani 1 1 d D . .
N7 N -0.0254(10) 0.3907(11) 0.3065(3) 0.034(3) Uani 1 1 d . . .
N8 N 0.0329(12) 0.6838(10) 0.1115(4) 0.042(3) Uani 1 1 d . . .
N9 N 0.1410(9) 0.3658(8) 0.2658(3) 0.021(2) Uani 1 1 d . . .
N10 N 0.1847(10) 0.5743(9) 0.1279(3) 0.028(3) Uani 1 1 d . . .
O1 O 0.9970(8) 0.7198(8) 0.3476(3) 0.036(2) Uani 1 1 d . . .
O2 O 0.7830(7) 0.6328(7) 0.3905(3) 0.0242(19) Uani 1 1 d . . .
O3 O 1.0645(10) 0.7638(9) 0.1997(3) 0.045(3) Uani 1 1 d . . .
O4 O 0.5249(9) 0.5849(9) 0.3049(3) 0.042(3) Uani 1 1 d . . .
O5 O 0.8272(7) 0.9150(7) 0.3415(3) 0.0236(19) Uani 1 1 d . . .
O6 O 0.6431(7) 0.8350(7) 0.3812(3) 0.0236(19) Uani 1 1 d . . .
O7 O 0.7308(8) 0.9660(7) 0.4289(3) 0.031(2) Uani 1 1 d . . .
O8 O 0.9625(10) 0.8866(8) 0.4143(4) 0.044(3) Uani 1 1 d . . .
O9 O 0.7461(7) 0.7764(7) 0.4687(3) 0.0255(19) Uani 1 1 d . . .
O10 O 0.9693(8) 0.6772(8) 0.4320(3) 0.030(2) Uani 1 1 d . . .
O11 O 0.2266(7) 0.3631(7) 0.2340(3) 0.027(2) Uani 1 1 d . . .
O12 O 0.2536(8) 0.5011(7) 0.1466(3) 0.030(2) Uani 1 1 d . . .
O13 O -0.1343(8) 0.4218(8) 0.3198(3) 0.037(2) Uani 1 1 d . . .
O14 O -0.0708(11) 0.7372(10) 0.1145(4) 0.057(3) Uani 1 1 d . . .
O15 O 0.1144(8) 0.2520(7) 0.1869(3) 0.028(2) Uani 1 1 d . . .
O16 O 0.1381(8) 0.3696(8) 0.1117(3) 0.034(2) Uani 1 1 d . . .
O17 O 0.3789(8) 0.1684(7) 0.1880(3) 0.032(2) Uani 1 1 d . . .
O18 O 0.4262(8) 0.3705(7) 0.1826(3) 0.031(2) Uani 1 1 d . . .
O19 O 0.2860(9) 0.1673(8) 0.1153(3) 0.034(2) Uani 1 1 d . . .
O20 O 0.4173(9) 0.3107(8) 0.0995(3) 0.039(2) Uani 1 1 d . . .
C32 C 0.875(2) 1.055(2) 0.4436(9) 0.097(5) Uani 1 1 d U . .
H32 H 0.8879 1.1200 0.4512 0.116 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O9 2.321(9) . ?
Dy1 O1 2.339(10) . ?
Dy1 O2 2.341(8) . ?
Dy1 O5 2.341(8) . ?
Dy1 O8 2.344(10) . ?
Dy1 O7 2.368(9) . ?
Dy1 O10 2.373(8) . ?
Dy1 O6 2.375(8) . ?
Dy2 O12 2.322(9) . ?
Dy2 O15 2.337(8) . ?
Dy2 O20 2.337(10) . ?
Dy2 O11 2.349(9) . ?
Dy2 O17 2.353(9) . ?
Dy2 O16 2.355(10) . ?
Dy2 O19 2.379(9) . ?
Dy2 O18 2.380(9) . ?
C1 N1 1.332(16) . ?
C1 C2 1.392(18) . ?
C1 C6 1.438(19) . ?
C2 C3 1.380(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(18) . ?
C4 H4 0.9300 . ?
C5 N1 1.334(17) . ?
C5 C7 1.453(17) . ?
C6 N4 1.331(17) . ?
C6 N2 1.378(17) . ?
C7 N5 1.348(16) . ?
C7 N3 1.377(16) . ?
C8 C12 1.43(2) . ?
C8 C10 1.44(2) . ?
C8 N2 1.515(18) . ?
C8 C13 1.69(3) . ?
C9 N3 1.486(17) . ?
C9 C15 1.53(2) . ?
C9 C14 1.54(2) . ?
C9 C11 1.569(19) . ?
C10 C17 1.40(2) . ?
C10 N4 1.507(18) . ?
C10 C16 1.68(3) . ?
C11 N5 1.500(16) . ?
C11 C19 1.511(18) . ?
C11 C18 1.53(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 F1 1.328(16) . ?
C20 F3 1.330(16) . ?
C20 F2 1.336(17) . ?
C20 C21 1.508(17) . ?
C21 O5 1.259(15) . ?
C21 C22 1.386(19) . ?
C22 C23 1.380(18) . ?
C22 H22 0.9300 . ?
C23 O6 1.269(15) . ?
C23 C24 1.544(19) . ?
C24 F5 1.293(18) . ?
C24 F6 1.317(19) . ?
C24 F4 1.356(16) . ?
C25 F15 1.21(2) . ?
C25 F14 1.23(2) . ?
C25 F13 1.30(2) . ?
C25 C26 1.54(3) . ?
C26 O10 1.15(2) . ?
C26 C27 1.49(3) . ?
C27 C28 1.45(3) . ?
C27 H27 0.9300 . ?
C28 O9 1.22(3) . ?
C28 C29 1.52(3) . ?
C29 F18 1.23(2) . ?
C29 F16 1.26(2) . ?
C29 F17 1.31(2) . ?
C30 F9 1.26(3) . ?
C30 F8 1.31(3) . ?
C30 F7 1.32(3) . ?
C30 C31 1.50(3) . ?
C31 O8 1.07(3) . ?
C31 C32 1.49(4) . ?
C33 O7 1.19(3) . ?
C33 C34 1.52(3) . ?
C33 C32 1.53(4) . ?
C34 F12 1.24(2) . ?
C34 F10 1.25(2) . ?
C34 F11 1.33(2) . ?
C35 N6 1.323(15) . ?
C35 C36 1.393(16) . ?
C35 C40 1.475(17) . ?
C36 C37 1.390(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.526(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.427(16) . ?
C38 H38 0.9300 . ?
C39 N6 1.369(15) . ?
C39 C41 1.426(17) . ?
C40 N9 1.335(16) . ?
C40 N7 1.349(17) . ?
C41 N10 1.318(18) . ?
C41 N8 1.391(18) . ?
C42 N7 1.493(18) . ?
C42 C46 1.52(2) . ?
C42 C47 1.53(2) . ?
C42 C44 1.566(19) . ?
C43 C49 1.48(3) . ?
C43 N8 1.49(2) . ?
C43 C45 1.53(3) . ?
C43 C48 1.55(3) . ?
C44 C51 1.48(2) . ?
C44 N9 1.525(16) . ?
C44 C50 1.536(17) . ?
C45 N10 1.501(17) . ?
C45 C53 1.52(2) . ?
C45 C52 1.56(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 F20 1.319(18) . ?
C54 F21 1.318(19) . ?
C54 F19 1.32(2) . ?
C54 C55 1.533(19) . ?
C55 O15 1.258(16) . ?
C55 C56 1.39(2) . ?
C56 C57 1.37(2) . ?
C56 H56 0.9300 . ?
C57 O16 1.257(17) . ?
C57 C58 1.53(2) . ?
C58 F24 1.29(2) . ?
C58 F22 1.33(2) . ?
C58 F23 1.35(2) . ?
C59 F27 1.28(2) . ?
C59 F26 1.291(19) . ?
C59 F25 1.34(2) . ?
C59 C60 1.53(2) . ?
C60 O17 1.224(18) . ?
C60 C61 1.35(2) . ?
C61 C62 1.43(2) . ?
C61 H61 0.9300 . ?
C62 O18 1.209(17) . ?
C62 C63 1.53(2) . ?
C63 F30 1.30(2) . ?
C63 F29 1.31(2) . ?
C63 F28 1.31(2) . ?
C64 F31 1.30(2) . ?
C64 F32 1.30(2) . ?
C64 F33 1.33(2) . ?
C64 C65 1.52(2) . ?
C65 O19 1.214(17) . ?
C65 C66 1.42(2) . ?
C66 C67 1.36(2) . ?
C66 H66 0.9300 . ?
C67 O20 1.249(18) . ?
C67 C68 1.50(2) . ?
C68 F35 1.29(3) . ?
C68 F34 1.31(2) . ?
C68 F36 1.38(3) . ?
C69 C70 1.553(10) . ?
C69 H69A 0.9703 . ?
C69 H69B 0.9704 . ?
C69 H69C 0.9705 . ?
C70 C71 1.548(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.553(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.547(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.550(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.554(10) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9803 . ?
C75 H75B 0.9797 . ?
C75 H75C 0.9804 . ?
N2 O3 1.269(14) . ?
N3 O4 1.260(15) . ?
N4 O1 1.288(13) . ?
N5 O2 1.294(13) . ?
N7 O13 1.284(15) . ?
N8 O14 1.271(17) . ?
N9 O11 1.308(13) . ?
N10 O12 1.309(14) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Dy1 O1 140.6(3) . . ?
O9 Dy1 O2 79.8(3) . . ?
O1 Dy1 O2 85.8(3) . . ?
O9 Dy1 O5 142.6(3) . . ?
O1 Dy1 O5 75.6(3) . . ?
O2 Dy1 O5 120.9(3) . . ?
O9 Dy1 O8 97.1(4) . . ?
O1 Dy1 O8 77.1(4) . . ?
O2 Dy1 O8 148.9(3) . . ?
O5 Dy1 O8 80.0(3) . . ?
O9 Dy1 O7 70.9(3) . . ?
O1 Dy1 O7 137.9(3) . . ?
O2 Dy1 O7 134.7(3) . . ?
O5 Dy1 O7 73.1(3) . . ?
O8 Dy1 O7 70.4(4) . . ?
O9 Dy1 O10 71.9(3) . . ?
O1 Dy1 O10 69.3(3) . . ?
O2 Dy1 O10 78.6(3) . . ?
O5 Dy1 O10 138.4(3) . . ?
O8 Dy1 O10 71.1(4) . . ?
O7 Dy1 O10 121.4(3) . . ?
O9 Dy1 O6 86.5(3) . . ?
O1 Dy1 O6 123.6(3) . . ?
O2 Dy1 O6 72.5(3) . . ?
O5 Dy1 O6 73.0(3) . . ?
O8 Dy1 O6 138.6(3) . . ?
O7 Dy1 O6 72.0(3) . . ?
O10 Dy1 O6 146.5(3) . . ?
O12 Dy2 O15 123.2(3) . . ?
O12 Dy2 O20 79.2(3) . . ?
O15 Dy2 O20 143.0(3) . . ?
O12 Dy2 O11 88.9(3) . . ?
O15 Dy2 O11 73.5(3) . . ?
O20 Dy2 O11 141.1(3) . . ?
O12 Dy2 O17 144.6(3) . . ?
O15 Dy2 O17 84.3(3) . . ?
O20 Dy2 O17 91.1(4) . . ?
O11 Dy2 O17 77.5(3) . . ?
O12 Dy2 O16 73.6(3) . . ?
O15 Dy2 O16 73.5(3) . . ?
O20 Dy2 O16 88.0(3) . . ?
O11 Dy2 O16 124.1(3) . . ?
O17 Dy2 O16 140.6(3) . . ?
O12 Dy2 O19 134.9(3) . . ?
O15 Dy2 O19 73.2(3) . . ?
O20 Dy2 O19 70.8(3) . . ?
O11 Dy2 O19 135.2(3) . . ?
O17 Dy2 O19 70.2(3) . . ?
O16 Dy2 O19 72.4(3) . . ?
O12 Dy2 O18 71.7(3) . . ?
O15 Dy2 O18 139.9(3) . . ?
O20 Dy2 O18 71.4(3) . . ?
O11 Dy2 O18 69.7(3) . . ?
O17 Dy2 O18 72.9(3) . . ?
O16 Dy2 O18 142.2(3) . . ?
O19 Dy2 O18 125.6(3) . . ?
N1 C1 C2 122.5(12) . . ?
N1 C1 C6 116.3(11) . . ?
C2 C1 C6 121.2(12) . . ?
C3 C2 C1 118.1(12) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.9(12) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.8(12) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 122.2(12) . . ?
N1 C5 C7 117.3(11) . . ?
C4 C5 C7 120.5(12) . . ?
N4 C6 N2 106.2(12) . . ?
N4 C6 C1 128.0(12) . . ?
N2 C6 C1 125.8(12) . . ?
N5 C7 N3 107.8(10) . . ?
N5 C7 C5 126.7(11) . . ?
N3 C7 C5 125.5(11) . . ?
C12 C8 C10 128.9(17) . . ?
C12 C8 N2 114.6(15) . . ?
C10 C8 N2 102.9(12) . . ?
C12 C8 C13 100.9(18) . . ?
C10 C8 C13 103.1(17) . . ?
N2 C8 C13 102.9(13) . . ?
N3 C9 C15 107.7(12) . . ?
N3 C9 C14 108.3(12) . . ?
C15 C9 C14 109.9(12) . . ?
N3 C9 C11 100.9(10) . . ?
C15 C9 C11 115.4(12) . . ?
C14 C9 C11 113.8(13) . . ?
C17 C10 C8 129.0(19) . . ?
C17 C10 N4 114.3(15) . . ?
C8 C10 N4 103.0(13) . . ?
C17 C10 C16 103.0(18) . . ?
C8 C10 C16 102.5(18) . . ?
N4 C10 C16 101.0(16) . . ?
N5 C11 C19 109.2(11) . . ?
N5 C11 C18 105.3(10) . . ?
C19 C11 C18 110.6(13) . . ?
N5 C11 C9 101.0(10) . . ?
C19 C11 C9 114.0(12) . . ?
C18 C11 C9 115.9(12) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1 C20 F3 106.7(11) . . ?
F1 C20 F2 106.1(12) . . ?
F3 C20 F2 107.0(12) . . ?
F1 C20 C21 114.9(12) . . ?
F3 C20 C21 111.6(11) . . ?
F2 C20 C21 110.2(11) . . ?
O5 C21 C22 127.5(11) . . ?
O5 C21 C20 113.0(11) . . ?
C22 C21 C20 119.6(11) . . ?
C23 C22 C21 121.9(12) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
O6 C23 C22 128.1(12) . . ?
O6 C23 C24 112.1(11) . . ?
C22 C23 C24 119.6(11) . . ?
F5 C24 F6 107.9(13) . . ?
F5 C24 F4 107.4(13) . . ?
F6 C24 F4 108.3(12) . . ?
F5 C24 C23 111.4(12) . . ?
F6 C24 C23 110.2(12) . . ?
F4 C24 C23 111.4(12) . . ?
F15 C25 F14 108.4(19) . . ?
F15 C25 F13 98.0(18) . . ?
F14 C25 F13 107.9(18) . . ?
F15 C25 C26 125(2) . . ?
F14 C25 C26 112.8(14) . . ?
F13 C25 C26 102.0(18) . . ?
O10 C26 C27 125(2) . . ?
O10 C26 C25 120(2) . . ?
C27 C26 C25 115.2(19) . . ?
C28 C27 C26 118(2) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
O9 C28 C27 129(2) . . ?
O9 C28 C29 115.4(19) . . ?
C27 C28 C29 116(2) . . ?
F18 C29 F16 111(2) . . ?
F18 C29 F17 108.7(17) . . ?
F16 C29 F17 112.6(19) . . ?
F18 C29 C28 117.9(19) . . ?
F16 C29 C28 101(2) . . ?
F17 C29 C28 105.0(15) . . ?
F9 C30 F8 110(2) . . ?
F9 C30 F7 101(2) . . ?
F8 C30 F7 102(2) . . ?
F9 C30 C31 117(3) . . ?
F8 C30 C31 113(2) . . ?
F7 C30 C31 114(2) . . ?
O8 C31 C32 126(3) . . ?
O8 C31 C30 127(3) . . ?
C32 C31 C30 106(2) . . ?
O7 C33 C34 119(2) . . ?
O7 C33 C32 127(3) . . ?
C34 C33 C32 113(2) . . ?
F12 C34 F10 108(2) . . ?
F12 C34 F11 105.5(16) . . ?
F10 C34 F11 109.1(17) . . ?
F12 C34 C33 119.0(19) . . ?
F10 C34 C33 108(2) . . ?
F11 C34 C33 106.7(17) . . ?
N6 C35 C36 125.0(11) . . ?
N6 C35 C40 115.6(10) . . ?
C36 C35 C40 118.9(11) . . ?
C37 C36 C35 115.8(11) . . ?
C37 C36 H36 122.1 . . ?
C35 C36 H36 122.1 . . ?
C36 C37 C38 126.1(11) . . ?
C36 C37 H37 116.9 . . ?
C38 C37 H37 116.9 . . ?
C39 C38 C37 105.8(10) . . ?
C39 C38 H38 127.1 . . ?
C37 C38 H38 127.1 . . ?
N6 C39 C41 116.2(10) . . ?
N6 C39 C38 130.3(11) . . ?
C41 C39 C38 113.3(11) . . ?
N9 C40 N7 107.0(11) . . ?
N9 C40 C35 126.9(11) . . ?
N7 C40 C35 126.1(11) . . ?
N10 C41 N8 106.4(11) . . ?
N10 C41 C39 128.0(12) . . ?
N8 C41 C39 125.2(13) . . ?
N7 C42 C46 106.8(12) . . ?
N7 C42 C47 110.5(12) . . ?
C46 C42 C47 111.4(13) . . ?
N7 C42 C44 99.8(10) . . ?
C46 C42 C44 113.5(13) . . ?
C47 C42 C44 113.9(12) . . ?
C49 C43 N8 107.8(15) . . ?
C49 C43 C45 120.9(19) . . ?
N8 C43 C45 103.0(12) . . ?
C49 C43 C48 104.9(18) . . ?
N8 C43 C48 104.9(17) . . ?
C45 C43 C48 114.2(15) . . ?
C51 C44 N9 111.1(11) . . ?
C51 C44 C50 111.2(12) . . ?
N9 C44 C50 105.1(10) . . ?
C51 C44 C42 116.1(12) . . ?
N9 C44 C42 98.9(10) . . ?
C50 C44 C42 113.2(11) . . ?
N10 C45 C53 108.6(13) . . ?
N10 C45 C43 101.3(12) . . ?
C53 C45 C43 113.4(15) . . ?
N10 C45 C52 101.9(12) . . ?
C53 C45 C52 116.8(18) . . ?
C43 C45 C52 112.8(15) . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C45 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F20 C54 F21 106.5(15) . . ?
F20 C54 F19 109.1(14) . . ?
F21 C54 F19 106.0(13) . . ?
F20 C54 C55 114.0(13) . . ?
F21 C54 C55 109.9(12) . . ?
F19 C54 C55 110.9(14) . . ?
O15 C55 C56 127.5(12) . . ?
O15 C55 C54 113.1(13) . . ?
C56 C55 C54 119.4(13) . . ?
C57 C56 C55 122.0(13) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
O16 C57 C56 128.0(15) . . ?
O16 C57 C58 113.5(13) . . ?
C56 C57 C58 118.4(14) . . ?
F24 C58 F22 108.9(14) . . ?
F24 C58 F23 105.5(16) . . ?
F22 C58 F23 104.7(17) . . ?
F24 C58 C57 113.8(16) . . ?
F22 C58 C57 113.7(15) . . ?
F23 C58 C57 109.5(13) . . ?
F27 C59 F26 108.0(18) . . ?
F27 C59 F25 103.7(17) . . ?
F26 C59 F25 104.3(16) . . ?
F27 C59 C60 113.5(16) . . ?
F26 C59 C60 113.6(14) . . ?
F25 C59 C60 112.9(17) . . ?
O17 C60 C61 130.3(15) . . ?
O17 C60 C59 113.7(14) . . ?
C61 C60 C59 115.8(15) . . ?
C60 C61 C62 120.6(15) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
O18 C62 C61 127.5(15) . . ?
O18 C62 C63 115.5(14) . . ?
C61 C62 C63 117.0(14) . . ?
F30 C63 F29 111.2(16) . . ?
F30 C63 F28 104.1(15) . . ?
F29 C63 F28 105.3(15) . . ?
F30 C63 C62 111.0(15) . . ?
F29 C63 C62 111.7(13) . . ?
F28 C63 C62 113.2(15) . . ?
F31 C64 F32 109.9(15) . . ?
F31 C64 F33 107.2(17) . . ?
F32 C64 F33 106.6(17) . . ?
F31 C64 C65 110.8(15) . . ?
F32 C64 C65 110.0(15) . . ?
F33 C64 C65 112.2(14) . . ?
O19 C65 C66 125.0(14) . . ?
O19 C65 C64 115.2(14) . . ?
C66 C65 C64 119.6(14) . . ?
C67 C66 C65 120.7(14) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
O20 C67 C66 128.6(15) . . ?
O20 C67 C68 113.4(14) . . ?
C66 C67 C68 117.9(15) . . ?
F35 C68 F34 108.7(18) . . ?
F35 C68 F36 101.0(17) . . ?
F34 C68 F36 103.9(19) . . ?
F35 C68 C67 114(2) . . ?
F34 C68 C67 117.6(16) . . ?
F36 C68 C67 109.6(17) . . ?
C70 C69 H69A 110.4 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69C 110.5 . . ?
H69A C69 H69C 108.5 . . ?
H69B C69 H69C 108.4 . . ?
C71 C70 C69 105(3) . . ?
C71 C70 H70A 110.8 . . ?
C69 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.9 . . ?
C70 C71 C72 108(2) . . ?
C70 C71 H71A 110.0 . . ?
C72 C71 H71A 110.0 . . ?
C70 C71 H71B 110.1 . . ?
C72 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C73 C72 C71 108.2(19) . . ?
C73 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
C73 C72 H72B 110.1 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
C72 C73 C74 115(3) . . ?
C72 C73 H73A 108.5 . . ?
C74 C73 H73A 108.6 . . ?
C72 C73 H73B 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 111(4) . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74A 109.7 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C74 C75 H75A 111.5 . . ?
C74 C75 H75B 111.2 . . ?
H75A C75 H75B 107.5 . . ?
C74 C75 H75C 111.5 . . ?
H75A C75 H75C 107.5 . . ?
H75B C75 H75C 107.4 . . ?
C1 N1 C5 119.5(11) . . ?
O3 N2 C6 126.4(11) . . ?
O3 N2 C8 121.9(11) . . ?
C6 N2 C8 111.5(11) . . ?
O4 N3 C7 124.4(11) . . ?
O4 N3 C9 122.3(11) . . ?
C7 N3 C9 112.2(10) . . ?
O1 N4 C6 127.7(11) . . ?
O1 N4 C10 119.1(11) . . ?
C6 N4 C10 113.2(11) . . ?
O2 N5 C7 127.9(10) . . ?
O2 N5 C11 119.0(10) . . ?
C7 N5 C11 112.9(10) . . ?
C35 N6 C39 117.0(10) . . ?
O13 N7 C40 124.9(11) . . ?
O13 N7 C42 120.5(10) . . ?
C40 N7 C42 113.5(11) . . ?
O14 N8 C41 124.8(13) . . ?
O14 N8 C43 121.9(12) . . ?
C41 N8 C43 112.9(13) . . ?
O11 N9 C40 128.7(10) . . ?
O11 N9 C44 117.4(10) . . ?
C40 N9 C44 113.3(10) . . ?
O12 N10 C41 125.2(10) . . ?
O12 N10 C45 119.1(12) . . ?
C41 N10 C45 115.5(12) . . ?
N4 O1 Dy1 136.8(8) . . ?
N5 O2 Dy1 134.0(7) . . ?
C21 O5 Dy1 132.4(8) . . ?
C23 O6 Dy1 130.7(8) . . ?
C33 O7 Dy1 136.2(16) . . ?
C31 O8 Dy1 144.4(19) . . ?
C28 O9 Dy1 133.4(12) . . ?
C26 O10 Dy1 135.0(14) . . ?
N9 O11 Dy2 137.3(7) . . ?
N10 O12 Dy2 134.6(7) . . ?
C55 O15 Dy2 132.2(8) . . ?
C57 O16 Dy2 132.1(10) . . ?
C60 O17 Dy2 133.8(9) . . ?
C62 O18 Dy2 134.3(9) . . ?
C65 O19 Dy2 137.0(10) . . ?
C67 O20 Dy2 135.7(9) . . ?
C31 C32 C33 114(3) . . ?
C31 C32 H32 122.9 . . ?
C33 C32 H32 122.9 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         6.439
_refine_diff_density_min         -4.325
_refine_diff_density_rms         0.222
####################################################################### 
# 
# 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_n130527c
_database_code_depnum_ccdc_archive 'CCDC 990177'
_audit_update_record             
;
2014-03-05 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H76 F36 N10 O20 Tb2'
_chemical_formula_weight         2439.30

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.261(3)
_cell_length_b                   12.857(3)
_cell_length_c                   31.381(6)
_cell_angle_alpha                89.34(3)
_cell_angle_beta                 80.44(3)
_cell_angle_gamma                75.18(3)
_cell_volume                     4713.2(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      25.01

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24211
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16569
_reflns_number_gt                11873
_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)+(0.0664P)²+40.7220P] 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         16569
_refine_ls_number_parameters     1306
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      2.022
_refine_ls_shift/su_max          4.733
_refine_ls_shift/su_mean         0.033

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 0.17088(7) 0.20581(7) 0.10195(3) 0.0284(3) Uani 1 1 d . . .
Tb2 Tb 0.73595(7) 0.67248(8) 0.34167(3) 0.0329(3) Uani 1 1 d . . .
C1 C 0.1275(14) 0.2624(15) 0.2284(7) 0.031(4) Uani 1 1 d . . .
C3 C 0.2845(14) 0.3188(14) 0.1971(6) 0.030(4) Uani 1 1 d . . .
C4 C 0.3439(15) 0.2774(17) 0.2304(7) 0.040(5) Uani 1 1 d . . .
H4 H 0.4174 0.2847 0.2306 0.048 Uiso 1 1 calc R . .
C5 C 0.2919(17) 0.2262(18) 0.2626(7) 0.043(5) Uani 1 1 d . . .
H5 H 0.3313 0.1959 0.2845 0.052 Uiso 1 1 calc R . .
C6 C 0.1800(16) 0.2185(15) 0.2633(7) 0.034(5) Uani 1 1 d . . .
H6 H 0.1424 0.1860 0.2857 0.041 Uiso 1 1 calc R . .
C7 C 0.0101(15) 0.2569(15) 0.2257(6) 0.031(4) Uani 1 1 d . . .
C8 C 0.3351(13) 0.3755(14) 0.1619(6) 0.028(4) Uani 1 1 d . . .
C9 C -0.182(2) 0.247(3) 0.2456(8) 0.066(8) Uani 1 1 d . . .
C10 C 0.4455(16) 0.4873(16) 0.1257(7) 0.041(5) Uani 1 1 d . . .
C11 C -0.157(2) 0.247(3) 0.1997(10) 0.093(12) Uani 1 1 d . . .
C12 C 0.3818(16) 0.4471(16) 0.0930(7) 0.038(5) Uani 1 1 d . . .
C13 C -0.260(2) 0.209(3) 0.2754(10) 0.105(13) Uani 1 1 d . . .
H13A H -0.3274 0.2107 0.2630 0.157 Uiso 1 1 calc R . .
H13B H -0.2815 0.2535 0.3013 0.157 Uiso 1 1 calc R . .
H13C H -0.2257 0.1362 0.2822 0.157 Uiso 1 1 calc R . .
C14 C -0.243(3) 0.390(3) 0.244(2) 0.22(3) Uani 1 1 d . . .
H14A H -0.3246 0.4050 0.2477 0.324 Uiso 1 1 calc R . .
H14B H -0.2142 0.4157 0.2166 0.324 Uiso 1 1 calc R . .
H14C H -0.2216 0.4259 0.2668 0.324 Uiso 1 1 calc R . .
C15 C 0.5745(16) 0.468(2) 0.1097(8) 0.053(6) Uani 1 1 d . . .
H15A H 0.6103 0.4857 0.1326 0.079 Uiso 1 1 calc R . .
H15B H 0.5870 0.5124 0.0856 0.079 Uiso 1 1 calc R . .
H15C H 0.6067 0.3936 0.1010 0.079 Uiso 1 1 calc R . .
C16 C 0.3940(19) 0.6050(18) 0.1420(9) 0.058(7) Uani 1 1 d . . .
H16A H 0.3133 0.6167 0.1518 0.087 Uiso 1 1 calc R . .
H16B H 0.4069 0.6522 0.1189 0.087 Uiso 1 1 calc R . .
H16C H 0.4299 0.6194 0.1655 0.087 Uiso 1 1 calc R . .
C17 C -0.2213(17) 0.277(2) 0.1672(8) 0.058(7) Uani 1 1 d . . .
H17A H -0.2955 0.2637 0.1758 0.087 Uiso 1 1 calc R . .
H17B H -0.1833 0.2348 0.1413 0.087 Uiso 1 1 calc R . .
H17C H -0.2298 0.3516 0.1618 0.087 Uiso 1 1 calc R . .
C18 C -0.122(3) 0.101(3) 0.199(2) 0.24(4) Uani 1 1 d . . .
H18A H -0.1187 0.0768 0.2279 0.357 Uiso 1 1 calc R . .
H18B H -0.0484 0.0731 0.1811 0.357 Uiso 1 1 calc R . .
H18C H -0.1789 0.0767 0.1876 0.357 Uiso 1 1 calc R . .
C19 C 0.4549(18) 0.3575(19) 0.0625(7) 0.048(6) Uani 1 1 d . . .
H19A H 0.4973 0.3022 0.0786 0.072 Uiso 1 1 calc R . .
H19B H 0.5071 0.3850 0.0421 0.072 Uiso 1 1 calc R . .
H19C H 0.4070 0.3281 0.0474 0.072 Uiso 1 1 calc R . .
C20 C 0.310(2) 0.535(2) 0.0695(9) 0.065(8) Uani 1 1 d . . .
H20A H 0.2736 0.5039 0.0501 0.097 Uiso 1 1 calc R . .
H20B H 0.3586 0.5751 0.0533 0.097 Uiso 1 1 calc R . .
H20C H 0.2531 0.5827 0.0901 0.097 Uiso 1 1 calc R . .
C21 C 0.301(2) 0.223(2) -0.0442(8) 0.052(6) Uani 1 1 d . . .
C22 C 0.230(4) 0.232(5) -0.0018(18) 0.164(10) Uani 1 1 d U . .
C23 C 0.096(3) 0.298(3) -0.0059(15) 0.115(9) Uani 1 1 d U . .
H23 H 0.0768 0.3167 -0.0329 0.138 Uiso 1 1 calc R . .
C24 C 0.003(4) 0.329(3) 0.0360(14) 0.114(9) Uani 1 1 d U . .
C25 C -0.1106(18) 0.3947(18) 0.0255(8) 0.043(5) Uani 1 1 d . . .
C26 C 0.343(2) -0.1375(18) 0.0368(10) 0.056(7) Uani 1 1 d . . .
C27 C 0.267(4) -0.030(4) 0.0499(16) 0.158(11) Uani 1 1 d U . .
C28 C 0.125(4) -0.052(4) 0.0564(14) 0.132(10) Uani 1 1 d U . .
H28 H 0.1139 -0.1194 0.0516 0.159 Uiso 1 1 calc R . .
C29 C 0.020(4) 0.051(4) 0.0707(16) 0.132(10) Uani 1 1 d U . .
C30 C -0.082(3) 0.014(3) 0.0678(13) 0.084(10) Uani 1 1 d . . .
C31 C 0.2136(18) -0.0682(17) 0.2005(7) 0.039(5) Uani 1 1 d . . .
C32 C 0.2557(15) 0.0139(15) 0.1707(6) 0.029(4) Uani 1 1 d . . .
C33 C 0.3711(15) 0.0071(15) 0.1613(6) 0.032(4) Uani 1 1 d . . .
H33 H 0.4223 -0.0507 0.1713 0.038 Uiso 1 1 calc R . .
C34 C 0.4132(16) 0.0843(16) 0.1373(6) 0.032(4) Uani 1 1 d . . .
C35 C 0.5427(16) 0.0775(17) 0.1332(8) 0.044(6) Uani 1 1 d . . .
C36 C 1.0277(15) 0.5342(15) 0.2690(6) 0.031(4) Uani 1 1 d . . .
C38 C 1.0092(16) 0.4363(16) 0.3299(7) 0.036(5) Uani 1 1 d . . .
C39 C 1.1215(16) 0.4279(17) 0.3352(7) 0.043(5) Uani 1 1 d . . .
H39 H 1.1509 0.3926 0.3585 0.052 Uiso 1 1 calc R . .
C40 C 1.1874(18) 0.4737(19) 0.3049(7) 0.048(6) Uani 1 1 d . . .
H40 H 1.2630 0.4688 0.3074 0.058 Uiso 1 1 calc R . .
C41 C 1.1432(16) 0.5268(17) 0.2708(7) 0.040(5) Uani 1 1 d . . .
H41 H 1.1880 0.5565 0.2497 0.048 Uiso 1 1 calc R . .
C42 C 0.9750(15) 0.5904(15) 0.2341(6) 0.031(4) Uani 1 1 d . . .
C43 C 0.9370(17) 0.3877(18) 0.3620(7) 0.041(5) Uani 1 1 d . . .
C44 C 0.8396(16) 0.7015(15) 0.1963(6) 0.034(5) Uani 1 1 d . . .
C45 C 0.780(2) 0.360(2) 0.4107(8) 0.055(7) Uani 1 1 d . . .
C46 C 0.9506(17) 0.6517(17) 0.1635(6) 0.037(5) Uani 1 1 d . . .
C47 C 0.885(2) 0.268(2) 0.4151(8) 0.055(6) Uani 1 1 d . . .
C48 C 0.7268(17) 0.6942(18) 0.1832(7) 0.046(5) Uani 1 1 d . . .
H48A H 0.7279 0.6200 0.1793 0.069 Uiso 1 1 calc R . .
H48B H 0.7176 0.7307 0.1567 0.069 Uiso 1 1 calc R . .
H48C H 0.6642 0.7275 0.2055 0.069 Uiso 1 1 calc R . .
C49 C 0.8298(19) 0.8172(17) 0.2108(7) 0.047(6) Uani 1 1 d . . .
H49A H 0.7703 0.8376 0.2356 0.070 Uiso 1 1 calc R . .
H49B H 0.8116 0.8647 0.1878 0.070 Uiso 1 1 calc R . .
H49C H 0.9012 0.8220 0.2183 0.070 Uiso 1 1 calc R . .
C50 C 0.743(2) 0.446(2) 0.4470(8) 0.072(8) Uani 1 1 d . . .
H50A H 0.8068 0.4717 0.4514 0.108 Uiso 1 1 calc R . .
H50B H 0.7137 0.4149 0.4732 0.108 Uiso 1 1 calc R . .
H50C H 0.6835 0.5044 0.4395 0.108 Uiso 1 1 calc R . .
C51 C 0.675(2) 0.326(2) 0.4011(9) 0.064(7) Uani 1 1 d . . .
H51A H 0.6195 0.3879 0.3935 0.096 Uiso 1 1 calc R . .
H51B H 0.6414 0.2950 0.4262 0.096 Uiso 1 1 calc R . .
H51C H 0.6979 0.2740 0.3775 0.096 Uiso 1 1 calc R . .
C52 C 0.995(2) 0.732(2) 0.1344(7) 0.055(6) Uani 1 1 d . . .
H52A H 1.0156 0.7831 0.1518 0.082 Uiso 1 1 calc R . .
H52B H 0.9367 0.7699 0.1188 0.082 Uiso 1 1 calc R . .
H52C H 1.0613 0.6952 0.1143 0.082 Uiso 1 1 calc R . .
C53 C 0.944(2) 0.555(2) 0.1371(8) 0.060(7) Uani 1 1 d . . .
H53A H 1.0202 0.5122 0.1267 0.090 Uiso 1 1 calc R . .
H53B H 0.9068 0.5804 0.1129 0.090 Uiso 1 1 calc R . .
H53C H 0.9016 0.5132 0.1549 0.090 Uiso 1 1 calc R . .
C54 C 0.913(3) 0.258(4) 0.4616(9) 0.114(14) Uani 1 1 d . . .
H54A H 0.9886 0.2117 0.4609 0.170 Uiso 1 1 calc R . .
H54B H 0.8584 0.2271 0.4794 0.170 Uiso 1 1 calc R . .
H54C H 0.9093 0.3275 0.4731 0.170 Uiso 1 1 calc R . .
C55 C 0.887(3) 0.161(2) 0.3973(10) 0.081(9) Uani 1 1 d . . .
H55A H 0.8695 0.1683 0.3685 0.121 Uiso 1 1 calc R . .
H55B H 0.8304 0.1325 0.4153 0.121 Uiso 1 1 calc R . .
H55C H 0.9611 0.1127 0.3966 0.121 Uiso 1 1 calc R . .
C56 C 0.996(2) 0.618(3) 0.4382(8) 0.067(8) Uani 1 1 d . . .
C57 C 0.9516(18) 0.6602(19) 0.3967(7) 0.046(6) Uani 1 1 d . . .
C58 C 1.000(2) 0.732(2) 0.3717(7) 0.053(6) Uani 1 1 d . . .
H58 H 1.0573 0.7565 0.3812 0.063 Uiso 1 1 calc R . .
C59 C 0.9673(18) 0.7661(17) 0.3333(7) 0.043(6) Uani 1 1 d . . .
C60 C 1.032(2) 0.839(2) 0.3053(8) 0.055(7) Uani 1 1 d . . .
C61 C 0.664(3) 0.984(3) 0.4292(10) 0.079(9) Uani 1 1 d . . .
C62 C 0.644(2) 0.877(2) 0.4156(9) 0.060(7) Uani 1 1 d . . .
C63 C 0.552(3) 0.844(2) 0.4397(9) 0.082(10) Uani 1 1 d . . .
H63 H 0.5028 0.8880 0.4617 0.098 Uiso 1 1 calc R . .
C64 C 0.536(2) 0.745(2) 0.4301(8) 0.059(7) Uani 1 1 d . . .
C65 C 0.437(3) 0.708(3) 0.4592(12) 0.091(11) Uani 1 1 d . . .
C66 C 0.496(3) 0.965(2) 0.2852(11) 0.076(9) Uani 1 1 d . . .
C67 C 0.533(2) 0.850(2) 0.2990(8) 0.054(6) Uani 1 1 d . . .
C68 C 0.466(2) 0.783(2) 0.2928(10) 0.078(9) Uani 1 1 d . . .
H68 H 0.3994 0.8098 0.2813 0.093 Uiso 1 1 calc R . .
C69 C 0.4959(18) 0.6736(19) 0.3035(8) 0.051(6) Uani 1 1 d . . .
C70 C 0.410(2) 0.611(3) 0.2974(12) 0.079(9) Uani 1 1 d . . .
C71 C 0.354(4) 0.421(4) 0.422(2) 0.18(3) Uani 1 1 d . . .
H71A H 0.2826 0.4661 0.4168 0.276 Uiso 1 1 calc R . .
H71B H 0.4139 0.4564 0.4132 0.276 Uiso 1 1 calc R . .
H71C H 0.3492 0.4074 0.4524 0.276 Uiso 1 1 calc R . .
C72 C 0.383(4) 0.306(3) 0.395(3) 0.24(4) Uani 1 1 d . . .
H72A H 0.3515 0.3138 0.3680 0.292 Uiso 1 1 calc R . .
H72B H 0.4649 0.2722 0.3880 0.292 Uiso 1 1 calc R . .
C73 C 0.321(4) 0.244(4) 0.4279(17) 0.151(19) Uani 1 1 d . . .
H73A H 0.2432 0.2858 0.4374 0.181 Uiso 1 1 calc R . .
H73B H 0.3596 0.2315 0.4529 0.181 Uiso 1 1 calc R . .
C74 C 0.322(3) 0.135(4) 0.4069(14) 0.119(14) Uani 1 1 d . . .
H74A H 0.2922 0.1499 0.3801 0.143 Uiso 1 1 calc R . .
H74B H 0.4009 0.0933 0.3996 0.143 Uiso 1 1 calc R . .
C75 C 0.254(4) 0.068(4) 0.4343(16) 0.145(19) Uani 1 1 d . . .
H75A H 0.1776 0.1111 0.4451 0.174 Uiso 1 1 calc R . .
H75B H 0.2909 0.0414 0.4588 0.174 Uiso 1 1 calc R . .
C76 C 0.248(5) -0.031(5) 0.406(2) 0.23(4) Uani 1 1 d . . .
H76A H 0.3209 -0.0843 0.4002 0.270 Uiso 1 1 calc R . .
H76B H 0.2244 -0.0075 0.3784 0.270 Uiso 1 1 calc R . .
C77 C 0.150(6) -0.080(5) 0.436(2) 0.29(5) Uani 1 1 d . . .
H77A H 0.1791 -0.1559 0.4382 0.432 Uiso 1 1 calc R . .
H77B H 0.0822 -0.0651 0.4232 0.432 Uiso 1 1 calc R . .
H77C H 0.1324 -0.0460 0.4644 0.432 Uiso 1 1 calc R . .
F1 F 0.3661(18) 0.1390(18) -0.0556(14) 0.219(19) Uani 1 1 d . . .
F2 F 0.3577(12) 0.2982(11) -0.0450(5) 0.070(4) Uani 1 1 d . . .
F3 F 0.229(3) 0.241(3) -0.0683(11) 0.198(16) Uani 1 1 d . . .
F4 F -0.1493(15) 0.4771(13) 0.0509(6) 0.100(6) Uani 1 1 d . . .
F5 F -0.088(2) 0.430(3) -0.0123(8) 0.159(11) Uani 1 1 d . . .
F6 F -0.187(2) 0.354(3) 0.0206(11) 0.194(14) Uani 1 1 d . . .
F7 F 0.3932(13) -0.1800(12) 0.0689(6) 0.080(5) Uani 1 1 d . . .
F8 F 0.422(2) -0.125(3) 0.0081(9) 0.171(13) Uani 1 1 d . . .
F9 F 0.296(2) -0.202(2) 0.0231(10) 0.166(11) Uani 1 1 d . . .
F10 F -0.1331(15) -0.0059(15) 0.1053(9) 0.114(8) Uani 1 1 d . . .
F11 F -0.156(2) 0.085(4) 0.0519(14) 0.26(2) Uani 1 1 d . . .
F12 F -0.063(4) -0.063(2) 0.0433(12) 0.232(19) Uani 1 1 d . . .
F13 F 0.1463(13) -0.1130(11) 0.1828(5) 0.067(4) Uani 1 1 d . . .
F14 F 0.2973(11) -0.1465(11) 0.2105(5) 0.061(4) Uani 1 1 d . . .
F15 F 0.1549(12) -0.0201(11) 0.2370(4) 0.061(4) Uani 1 1 d . . .
F16 F 0.6035(9) -0.0130(11) 0.1473(5) 0.060(4) Uani 1 1 d . . .
F17 F 0.5887(9) 0.0873(11) 0.0928(5) 0.059(4) Uani 1 1 d . . .
F18 F 0.5559(10) 0.1584(11) 0.1564(5) 0.067(4) Uani 1 1 d . . .
F19 F 1.0907(13) 0.6478(16) 0.4430(5) 0.087(5) Uani 1 1 d . . .
F20 F 1.0235(15) 0.5120(16) 0.4381(5) 0.087(5) Uani 1 1 d . . .
F21 F 0.9173(14) 0.6529(17) 0.4726(5) 0.092(6) Uani 1 1 d . . .
F22 F 1.1157(15) 0.8595(17) 0.3229(5) 0.106(7) Uani 1 1 d . . .
F23 F 1.0795(12) 0.7919(11) 0.2675(4) 0.061(4) Uani 1 1 d . . .
F24 F 0.9617(14) 0.9311(12) 0.2987(6) 0.090(6) Uani 1 1 d . . .
F25 F 0.6681(16) 1.0468(13) 0.3942(6) 0.088(5) Uani 1 1 d . . .
F26 F 0.7632(18) 0.9688(14) 0.4431(6) 0.100(6) Uani 1 1 d . . .
F27 F 0.586(2) 1.0398(18) 0.4589(8) 0.153(11) Uani 1 1 d . . .
F28 F 0.3665(18) 0.6887(17) 0.4352(8) 0.130(10) Uani 1 1 d . . .
F29 F 0.477(2) 0.6203(18) 0.4775(9) 0.167(14) Uani 1 1 d . . .
F30 F 0.3757(14) 0.7821(14) 0.4889(6) 0.092(6) Uani 1 1 d . . .
F31 F 0.552(3) 0.9820(19) 0.2493(9) 0.181(15) Uani 1 1 d . . .
F32 F 0.5008(18) 1.0351(13) 0.3127(6) 0.102(6) Uani 1 1 d . . .
F33 F 0.386(2) 0.9936(16) 0.2788(11) 0.161(12) Uani 1 1 d . . .
F34 F 0.3590(17) 0.6350(17) 0.2643(8) 0.122(8) Uani 1 1 d . . .
F35 F 0.3244(16) 0.6291(18) 0.3319(8) 0.127(9) Uani 1 1 d . . .
F36 F 0.4563(12) 0.5067(14) 0.2934(7) 0.093(6) Uani 1 1 d . . .
N1 N -0.0379(12) 0.2649(14) 0.1906(5) 0.035(4) Uani 1 1 d . . .
N2 N 0.3021(11) 0.3967(12) 0.1233(5) 0.032(4) Uani 1 1 d . . .
N3 N -0.0681(14) 0.2400(14) 0.2596(6) 0.040(4) Uani 1 1 d . . .
N4 N 0.4258(12) 0.4180(13) 0.1632(6) 0.036(4) Uani 1 1 d . . .
N5 N 0.8632(12) 0.6344(12) 0.2353(5) 0.029(4) Uani 1 1 d . . .
N6 N 0.8231(14) 0.4163(14) 0.3716(5) 0.038(4) Uani 1 1 d . . .
N7 N 1.0310(13) 0.6078(13) 0.1943(5) 0.034(4) Uani 1 1 d . . .
N8 N 0.9776(16) 0.3059(16) 0.3875(6) 0.049(5) Uani 1 1 d . . .
N9 N 0.9622(13) 0.4888(13) 0.2980(5) 0.032(4) Uani 1 1 d . . .
N10 N 0.1767(12) 0.3111(12) 0.1958(5) 0.030(4) Uani 1 1 d . . .
O1 O 0.0050(10) 0.2828(12) 0.1521(5) 0.042(4) Uani 1 1 d . . .
O2 O 0.2199(9) 0.3695(10) 0.1087(4) 0.031(3) Uani 1 1 d . . .
O3 O -0.0546(14) 0.2293(15) 0.2989(5) 0.060(5) Uani 1 1 d . . .
O4 O 0.4802(12) 0.4144(13) 0.1945(5) 0.052(4) Uani 1 1 d . . .
O5 O 0.2553(11) 0.2246(11) 0.0310(4) 0.036(3) Uani 1 1 d . . .
O6 O 0.0313(11) 0.3248(12) 0.0674(4) 0.039(3) Uani 1 1 d . . .
O7 O 0.2716(12) 0.0336(11) 0.0714(5) 0.042(3) Uani 1 1 d . . .
O8 O 0.0392(13) 0.1135(12) 0.0856(5) 0.054(4) Uani 1 1 d . . .
O9 O 0.1754(10) 0.0839(10) 0.1588(4) 0.030(3) Uani 1 1 d . . .
O10 O 0.3598(9) 0.1632(10) 0.1193(4) 0.029(3) Uani 1 1 d . . .
O11 O 0.7798(10) 0.6354(10) 0.2662(4) 0.032(3) Uani 1 1 d . . .
O12 O 0.7538(11) 0.4908(11) 0.3539(4) 0.037(3) Uani 1 1 d . . .
O13 O 1.1397(11) 0.5784(12) 0.1821(5) 0.044(4) Uani 1 1 d . . .
O14 O 1.0820(15) 0.2536(15) 0.3845(6) 0.070(5) Uani 1 1 d . . .
O15 O 0.8703(11) 0.6221(12) 0.3893(4) 0.040(3) Uani 1 1 d . . .
O16 O 0.8908(11) 0.7451(11) 0.3155(4) 0.038(3) Uani 1 1 d . . .
O17 O 0.7185(12) 0.8254(13) 0.3866(5) 0.050(4) Uani 1 1 d . . .
O18 O 0.5908(12) 0.6787(11) 0.4015(5) 0.048(4) Uani 1 1 d . . .
O19 O 0.6257(12) 0.8280(11) 0.3135(5) 0.044(4) Uani 1 1 d . . .
O20 O 0.5813(11) 0.6241(11) 0.3172(5) 0.041(3) 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
Tb1 O5 2.332(14) . ?
Tb1 O1 2.353(14) . ?
Tb1 O2 2.353(11) . ?
Tb1 O8 2.356(12) . ?
Tb1 O9 2.360(12) . ?
Tb1 O7 2.368(14) . ?
Tb1 O6 2.384(13) . ?
Tb1 O10 2.393(11) . ?
Tb2 O12 2.324(14) . ?
Tb2 O16 2.351(11) . ?
Tb2 O18 2.350(13) . ?
Tb2 O19 2.361(15) . ?
Tb2 O11 2.364(13) . ?
Tb2 O15 2.371(14) . ?
Tb2 O17 2.377(15) . ?
Tb2 O20 2.382(12) . ?
C1 N10 1.33(2) . ?
C1 C6 1.40(3) . ?
C1 C7 1.47(2) . ?
C3 N10 1.36(2) . ?
C3 C4 1.40(3) . ?
C3 C8 1.46(3) . ?
C4 C5 1.36(3) . ?
C5 C6 1.40(3) . ?
C7 N1 1.32(2) . ?
C7 N3 1.36(2) . ?
C8 N2 1.34(2) . ?
C8 N4 1.37(2) . ?
C9 C13 1.40(3) . ?
C9 C11 1.42(4) . ?
C9 N3 1.52(3) . ?
C9 C14 1.80(4) . ?
C10 N4 1.49(3) . ?
C10 C15 1.53(3) . ?
C10 C16 1.54(3) . ?
C10 C12 1.56(3) . ?
C11 C17 1.38(3) . ?
C11 N1 1.52(2) . ?
C11 C18 1.81(5) . ?
C12 C19 1.50(3) . ?
C12 N2 1.51(2) . ?
C12 C20 1.51(3) . ?
C21 F1 1.18(3) . ?
C21 F3 1.23(3) . ?
C21 F2 1.33(3) . ?
C21 C22 1.45(5) . ?
C22 O5 1.12(5) . ?
C22 C23 1.67(7) . ?
C23 C24 1.57(5) . ?
C24 O6 1.09(4) . ?
C24 C25 1.52(4) . ?
C25 F6 1.21(3) . ?
C25 F4 1.27(3) . ?
C25 F5 1.28(3) . ?
C26 F9 1.23(3) . ?
C26 F8 1.25(3) . ?
C26 F7 1.31(3) . ?
C26 C27 1.47(5) . ?
C27 O7 1.09(5) . ?
C27 C28 1.81(6) . ?
C28 C29 1.60(6) . ?
C29 O8 1.03(5) . ?
C29 C30 1.47(5) . ?
C30 F12 1.21(4) . ?
C30 F11 1.27(4) . ?
C30 F10 1.29(4) . ?
C31 F13 1.31(2) . ?
C31 F15 1.32(2) . ?
C31 F14 1.32(2) . ?
C31 C32 1.53(3) . ?
C32 O9 1.26(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.39(3) . ?
C34 O10 1.24(2) . ?
C34 C35 1.55(2) . ?
C35 F17 1.32(3) . ?
C35 F16 1.33(2) . ?
C35 F18 1.33(3) . ?
C36 N9 1.34(2) . ?
C36 C41 1.41(2) . ?
C36 C42 1.45(3) . ?
C38 N9 1.33(3) . ?
C38 C39 1.39(3) . ?
C38 C43 1.47(3) . ?
C39 C40 1.37(3) . ?
C40 C41 1.38(3) . ?
C42 N5 1.34(2) . ?
C42 N7 1.37(2) . ?
C43 N6 1.33(3) . ?
C43 N8 1.36(3) . ?
C44 N5 1.51(3) . ?
C44 C49 1.53(3) . ?
C44 C48 1.53(3) . ?
C44 C46 1.56(3) . ?
C45 N6 1.50(3) . ?
C45 C50 1.52(3) . ?
C45 C47 1.54(4) . ?
C45 C51 1.54(3) . ?
C46 N7 1.50(2) . ?
C46 C52 1.52(3) . ?
C46 C53 1.52(3) . ?
C47 N8 1.49(3) . ?
C47 C55 1.49(4) . ?
C47 C54 1.55(4) . ?
C56 F21 1.32(3) . ?
C56 F20 1.32(3) . ?
C56 F19 1.35(3) . ?
C56 C57 1.53(3) . ?
C57 O15 1.27(2) . ?
C57 C58 1.39(3) . ?
C58 C59 1.37(3) . ?
C59 O16 1.25(2) . ?
C59 C60 1.55(3) . ?
C60 F24 1.31(3) . ?
C60 F23 1.31(3) . ?
C60 F22 1.33(2) . ?
C61 F27 1.29(3) . ?
C61 F26 1.32(4) . ?
C61 F25 1.35(3) . ?
C61 C62 1.54(4) . ?
C62 O17 1.23(3) . ?
C62 C63 1.40(3) . ?
C63 C64 1.38(3) . ?
C64 O18 1.23(3) . ?
C64 C65 1.56(3) . ?
C65 F29 1.28(4) . ?
C65 F28 1.31(4) . ?
C65 F30 1.33(3) . ?
C66 F31 1.26(4) . ?
C66 F32 1.27(3) . ?
C66 F33 1.35(4) . ?
C66 C67 1.51(4) . ?
C67 O19 1.26(3) . ?
C67 C68 1.37(3) . ?
C68 C69 1.41(4) . ?
C69 O20 1.22(2) . ?
C69 C70 1.52(3) . ?
C70 F34 1.29(4) . ?
C70 F36 1.32(3) . ?
C70 F35 1.35(4) . ?
C71 C72 1.65(7) . ?
C72 C73 1.52(7) . ?
C73 C74 1.55(5) . ?
C74 C75 1.52(5) . ?
C75 C76 1.59(7) . ?
C76 C77 1.65(7) . ?
N1 O1 1.279(19) . ?
N2 O2 1.299(16) . ?
N3 O3 1.27(2) . ?
N4 O4 1.27(2) . ?
N5 O11 1.286(18) . ?
N6 O12 1.29(2) . ?
N7 O13 1.28(2) . ?
N8 O14 1.27(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
O5 Tb1 O1 140.5(5) . . ?
O5 Tb1 O2 79.4(5) . . ?
O1 Tb1 O2 86.1(5) . . ?
O5 Tb1 O8 97.2(5) . . ?
O1 Tb1 O8 77.2(5) . . ?
O2 Tb1 O8 149.0(5) . . ?
O5 Tb1 O9 142.7(5) . . ?
O1 Tb1 O9 75.6(5) . . ?
O2 Tb1 O9 121.2(4) . . ?
O8 Tb1 O9 79.8(5) . . ?
O5 Tb1 O7 71.0(5) . . ?
O1 Tb1 O7 138.2(5) . . ?
O2 Tb1 O7 134.1(4) . . ?
O8 Tb1 O7 70.7(5) . . ?
O9 Tb1 O7 73.0(5) . . ?
O5 Tb1 O6 72.0(5) . . ?
O1 Tb1 O6 69.2(5) . . ?
O2 Tb1 O6 78.9(4) . . ?
O8 Tb1 O6 70.9(5) . . ?
O9 Tb1 O6 138.1(4) . . ?
O7 Tb1 O6 121.5(5) . . ?
O5 Tb1 O10 86.9(4) . . ?
O1 Tb1 O10 123.5(4) . . ?
O2 Tb1 O10 72.8(4) . . ?
O8 Tb1 O10 138.1(5) . . ?
O9 Tb1 O10 72.6(4) . . ?
O7 Tb1 O10 71.5(4) . . ?
O6 Tb1 O10 147.3(4) . . ?
O12 Tb2 O16 123.9(5) . . ?
O12 Tb2 O18 78.2(5) . . ?
O16 Tb2 O18 142.5(4) . . ?
O12 Tb2 O19 144.5(5) . . ?
O16 Tb2 O19 84.3(5) . . ?
O18 Tb2 O19 91.5(5) . . ?
O12 Tb2 O11 90.2(5) . . ?
O16 Tb2 O11 73.5(4) . . ?
O18 Tb2 O11 141.7(5) . . ?
O19 Tb2 O11 77.0(5) . . ?
O12 Tb2 O15 73.8(5) . . ?
O16 Tb2 O15 72.9(5) . . ?
O18 Tb2 O15 87.8(5) . . ?
O19 Tb2 O15 140.4(5) . . ?
O11 Tb2 O15 124.1(4) . . ?
O12 Tb2 O17 134.3(5) . . ?
O16 Tb2 O17 72.9(4) . . ?
O18 Tb2 O17 70.7(5) . . ?
O19 Tb2 O17 70.1(5) . . ?
O11 Tb2 O17 134.6(5) . . ?
O15 Tb2 O17 72.4(5) . . ?
O12 Tb2 O20 72.0(5) . . ?
O16 Tb2 O20 140.0(5) . . ?
O18 Tb2 O20 71.8(5) . . ?
O19 Tb2 O20 72.6(5) . . ?
O11 Tb2 O20 69.9(4) . . ?
O15 Tb2 O20 142.9(5) . . ?
O17 Tb2 O20 125.2(5) . . ?
N10 C1 C6 124.3(15) . . ?
N10 C1 C7 115.1(16) . . ?
C6 C1 C7 120.5(17) . . ?
N10 C3 C4 122.8(17) . . ?
N10 C3 C8 116.1(16) . . ?
C4 C3 C8 121.1(15) . . ?
C5 C4 C3 118.4(16) . . ?
C4 C5 C6 121.0(19) . . ?
C5 C6 C1 116.3(18) . . ?
N1 C7 N3 107.6(15) . . ?
N1 C7 C1 127.0(17) . . ?
N3 C7 C1 125.4(17) . . ?
N2 C8 N4 107.8(16) . . ?
N2 C8 C3 127.5(14) . . ?
N4 C8 C3 124.7(16) . . ?
C13 C9 C11 134(2) . . ?
C13 C9 N3 115(2) . . ?
C11 C9 N3 103.9(17) . . ?
C13 C9 C14 106(3) . . ?
C11 C9 C14 87(3) . . ?
N3 C9 C14 102.9(18) . . ?
N4 C10 C15 109.5(17) . . ?
N4 C10 C16 107.1(18) . . ?
C15 C10 C16 109.8(16) . . ?
N4 C10 C12 101.3(14) . . ?
C15 C10 C12 113.4(18) . . ?
C16 C10 C12 115.0(18) . . ?
C17 C11 C9 135(2) . . ?
C17 C11 N1 115(2) . . ?
C9 C11 N1 103.7(19) . . ?
C17 C11 C18 105(3) . . ?
C9 C11 C18 89(3) . . ?
N1 C11 C18 100(2) . . ?
C19 C12 N2 105.6(15) . . ?
C19 C12 C20 112(2) . . ?
N2 C12 C20 108.3(15) . . ?
C19 C12 C10 114.8(16) . . ?
N2 C12 C10 100.3(16) . . ?
C20 C12 C10 114.7(18) . . ?
F1 C21 F3 107(3) . . ?
F1 C21 F2 110(2) . . ?
F3 C21 F2 113(2) . . ?
F1 C21 C22 119(4) . . ?
F3 C21 C22 102(3) . . ?
F2 C21 C22 106(2) . . ?
O5 C22 C21 130(4) . . ?
O5 C22 C23 118(5) . . ?
C21 C22 C23 109(4) . . ?
C24 C23 C22 120(4) . . ?
O6 C24 C25 127(4) . . ?
O6 C24 C23 118(4) . . ?
C25 C24 C23 111(3) . . ?
F6 C25 F4 110(3) . . ?
F6 C25 F5 100(2) . . ?
F4 C25 F5 106(2) . . ?
F6 C25 C24 122(3) . . ?
F4 C25 C24 110(2) . . ?
F5 C25 C24 106(3) . . ?
F9 C26 F8 109(3) . . ?
F9 C26 F7 109(2) . . ?
F8 C26 F7 105(2) . . ?
F9 C26 C27 115(3) . . ?
F8 C26 C27 108(3) . . ?
F7 C26 C27 110(2) . . ?
O7 C27 C26 133(3) . . ?
O7 C27 C28 113(4) . . ?
C26 C27 C28 104(4) . . ?
C29 C28 C27 116(4) . . ?
O8 C29 C30 137(5) . . ?
O8 C29 C28 116(4) . . ?
C30 C29 C28 105(4) . . ?
F12 C30 F11 103(4) . . ?
F12 C30 F10 110(3) . . ?
F11 C30 F10 106(3) . . ?
F12 C30 C29 113(4) . . ?
F11 C30 C29 112(4) . . ?
F10 C30 C29 112(3) . . ?
F13 C31 F15 107.8(18) . . ?
F13 C31 F14 107.3(17) . . ?
F15 C31 F14 106.9(17) . . ?
F13 C31 C32 111.4(16) . . ?
F15 C31 C32 109.8(16) . . ?
F14 C31 C32 113.4(17) . . ?
O9 C32 C33 127.7(17) . . ?
O9 C32 C31 112.9(15) . . ?
C33 C32 C31 119.4(17) . . ?
C32 C33 C34 121.7(18) . . ?
O10 C34 C33 128.7(17) . . ?
O10 C34 C35 113.4(16) . . ?
C33 C34 C35 117.9(17) . . ?
F17 C35 F16 107.6(18) . . ?
F17 C35 F18 107.4(17) . . ?
F16 C35 F18 107.0(18) . . ?
F17 C35 C34 111.2(17) . . ?
F16 C35 C34 114.1(16) . . ?
F18 C35 C34 109.1(17) . . ?
N9 C36 C41 122.6(19) . . ?
N9 C36 C42 117.1(15) . . ?
C41 C36 C42 120.3(17) . . ?
N9 C38 C39 123.5(18) . . ?
N9 C38 C43 117.9(16) . . ?
C39 C38 C43 119(2) . . ?
C40 C39 C38 118(2) . . ?
C39 C40 C41 121.0(18) . . ?
C40 C41 C36 117.3(19) . . ?
N5 C42 N7 107.7(17) . . ?
N5 C42 C36 126.2(17) . . ?
N7 C42 C36 126.1(16) . . ?
N6 C43 N8 108.7(18) . . ?
N6 C43 C38 127(2) . . ?
N8 C43 C38 124.5(19) . . ?
N5 C44 C49 105.3(15) . . ?
N5 C44 C48 110.8(16) . . ?
C49 C44 C48 109.6(17) . . ?
N5 C44 C46 100.6(15) . . ?
C49 C44 C46 113.4(16) . . ?
C48 C44 C46 116.3(16) . . ?
N6 C45 C50 105.3(18) . . ?
N6 C45 C47 102.4(18) . . ?
C50 C45 C47 116(2) . . ?
N6 C45 C51 107.2(18) . . ?
C50 C45 C51 109(2) . . ?
C47 C45 C51 116(2) . . ?
N7 C46 C52 110.3(16) . . ?
N7 C46 C53 106.2(17) . . ?
C52 C46 C53 110.9(19) . . ?
N7 C46 C44 99.8(14) . . ?
C52 C46 C44 114.6(18) . . ?
C53 C46 C44 114.1(16) . . ?
N8 C47 C55 107(2) . . ?
N8 C47 C45 101.0(17) . . ?
C55 C47 C45 116(2) . . ?
N8 C47 C54 108(2) . . ?
C55 C47 C54 110(3) . . ?
C45 C47 C54 114(2) . . ?
F21 C56 F20 107(2) . . ?
F21 C56 F19 108(2) . . ?
F20 C56 F19 106(3) . . ?
F21 C56 C57 111(2) . . ?
F20 C56 C57 111(2) . . ?
F19 C56 C57 112(2) . . ?
O15 C57 C58 127(2) . . ?
O15 C57 C56 112.5(19) . . ?
C58 C57 C56 120.3(18) . . ?
C59 C58 C57 121.8(18) . . ?
O16 C59 C58 129.1(18) . . ?
O16 C59 C60 111.8(19) . . ?
C58 C59 C60 119.1(17) . . ?
F24 C60 F23 108(2) . . ?
F24 C60 F22 108(2) . . ?
F23 C60 F22 106.1(19) . . ?
F24 C60 C59 111.2(19) . . ?
F23 C60 C59 110.4(18) . . ?
F22 C60 C59 113(2) . . ?
F27 C61 F26 108(3) . . ?
F27 C61 F25 107(3) . . ?
F26 C61 F25 108(2) . . ?
F27 C61 C62 115(2) . . ?
F26 C61 C62 111(3) . . ?
F25 C61 C62 109(2) . . ?
O17 C62 C63 128(2) . . ?
O17 C62 C61 114(2) . . ?
C63 C62 C61 118(2) . . ?
C64 C63 C62 119(2) . . ?
O18 C64 C63 129(2) . . ?
O18 C64 C65 113(2) . . ?
C63 C64 C65 118(2) . . ?
F29 C65 F28 107(3) . . ?
F29 C65 F30 110(3) . . ?
F28 C65 F30 107(3) . . ?
F29 C65 C64 111(3) . . ?
F28 C65 C64 110(3) . . ?
F30 C65 C64 113(2) . . ?
F31 C66 F32 108(3) . . ?
F31 C66 F33 104(3) . . ?
F32 C66 F33 104(3) . . ?
F31 C66 C67 113(3) . . ?
F32 C66 C67 114(3) . . ?
F33 C66 C67 112(3) . . ?
O19 C67 C68 128(2) . . ?
O19 C67 C66 114(2) . . ?
C68 C67 C66 118(2) . . ?
C67 C68 C69 121(2) . . ?
O20 C69 C68 128(2) . . ?
O20 C69 C70 117(2) . . ?
C68 C69 C70 115(2) . . ?
F34 C70 F36 105(2) . . ?
F34 C70 F35 105(2) . . ?
F36 C70 F35 108(3) . . ?
F34 C70 C69 116(3) . . ?
F36 C70 C69 112(2) . . ?
F35 C70 C69 110(2) . . ?
C73 C72 C71 99(6) . . ?
C72 C73 C74 109(4) . . ?
C75 C74 C73 116(4) . . ?
C74 C75 C76 109(4) . . ?
C75 C76 C77 103(6) . . ?
O1 N1 C7 128.0(14) . . ?
O1 N1 C11 119.6(16) . . ?
C7 N1 C11 112.3(17) . . ?
O2 N2 C8 127.8(15) . . ?
O2 N2 C12 118.7(15) . . ?
C8 N2 C12 113.0(13) . . ?
O3 N3 C7 126.6(15) . . ?
O3 N3 C9 122.3(16) . . ?
C7 N3 C9 110.8(16) . . ?
O4 N4 C8 126.3(17) . . ?
O4 N4 C10 120.7(14) . . ?
C8 N4 C10 112.3(15) . . ?
O11 N5 C42 128.4(17) . . ?
O11 N5 C44 118.8(14) . . ?
C42 N5 C44 112.3(15) . . ?
O12 N6 C43 127.0(17) . . ?
O12 N6 C45 120.9(17) . . ?
C43 N6 C45 111.8(19) . . ?
O13 N7 C42 124.9(17) . . ?
O13 N7 C46 122.1(15) . . ?
C42 N7 C46 112.5(15) . . ?
O14 N8 C43 125.3(18) . . ?
O14 N8 C47 120.8(19) . . ?
C43 N8 C47 113.1(18) . . ?
C38 N9 C36 118.0(15) . . ?
C1 N10 C3 117.1(16) . . ?
N1 O1 Tb1 136.8(12) . . ?
N2 O2 Tb1 134.2(10) . . ?
C22 O5 Tb1 138(2) . . ?
C24 O6 Tb1 137(2) . . ?
C27 O7 Tb1 143(2) . . ?
C29 O8 Tb1 152(3) . . ?
C32 O9 Tb1 132.2(11) . . ?
C34 O10 Tb1 131.0(10) . . ?
N5 O11 Tb2 137.7(9) . . ?
N6 O12 Tb2 135.1(10) . . ?
C57 O15 Tb2 132.3(14) . . ?
C59 O16 Tb2 132.2(13) . . ?
C62 O17 Tb2 134.7(13) . . ?
C64 O18 Tb2 136.3(14) . . ?
C67 O19 Tb2 134.5(14) . . ?
C69 O20 Tb2 134.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.317
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_n141008c
_audit_block_doi                 10.5517/cc13r286
_database_code_depnum_ccdc_archive 'CCDC 1035067'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H76 F36 N10 Nd2 O20'
_chemical_formula_weight         2409.94

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3461(17)
_cell_length_b                   12.9126(18)
_cell_length_c                   31.521(4)
_cell_angle_alpha                89.120(3)
_cell_angle_beta                 80.018(3)
_cell_angle_gamma                75.287(3)
_cell_volume                     4784.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7531
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.59

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_process_details   sadabs

_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            26404
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16541
_reflns_number_gt                13444
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+25.6883P] 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         16541
_refine_ls_number_parameters     1408
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.107
_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
Nd1 Nd 0.67404(3) 0.21153(3) 0.100975(11) 0.02452(11) Uani 1 1 d D . .
Nd2 Nd 0.24427(3) 0.66719(3) 0.341492(11) 0.02539(11) Uani 1 1 d . . .
O1 O 0.5049(4) 0.2925(5) 0.15178(15) 0.0423(14) Uani 1 1 d . A .
O2 O 0.4538(5) 0.2206(5) 0.29681(15) 0.0552(16) Uani 1 1 d . A .
O3 O 0.7288(4) 0.3762(4) 0.10755(14) 0.0267(10) Uani 1 1 d . B .
O4 O 0.9866(5) 0.4119(5) 0.19417(17) 0.0475(14) Uani 1 1 d . B .
O9 O 0.6804(4) 0.0847(3) 0.15908(13) 0.0253(10) Uani 1 1 d . B .
O10 O 0.8668(4) 0.1637(3) 0.11902(14) 0.0255(10) Uani 1 1 d . B .
O11 O 0.2895(4) 0.6337(4) 0.26411(14) 0.0281(10) Uani 1 1 d . . .
O12 O 0.6493(4) 0.5766(4) 0.18088(14) 0.0351(12) Uani 1 1 d . . .
O13 O 0.2634(4) 0.4802(4) 0.35306(15) 0.0318(11) Uani 1 1 d . . .
O14 O 0.5930(5) 0.2462(4) 0.38057(18) 0.0486(14) Uani 1 1 d . . .
O15 O 0.1325(4) 0.8282(4) 0.31266(16) 0.0370(12) Uani 1 1 d . . .
O16 O 0.0826(4) 0.6262(4) 0.31638(16) 0.0345(11) Uani 1 1 d . . .
O17 O 0.0976(4) 0.6713(4) 0.40404(16) 0.0389(12) Uani 1 1 d . . .
O18 O 0.2226(4) 0.8221(4) 0.38887(15) 0.0353(12) Uani 1 1 d . . .
O19 O 0.3829(4) 0.6147(4) 0.38976(14) 0.0323(11) Uani 1 1 d . . .
O20 O 0.4062(4) 0.7400(4) 0.31624(14) 0.0301(11) Uani 1 1 d . . .
F13 F 0.6473(5) -0.1084(4) 0.18433(17) 0.0712(17) Uani 1 1 d . . .
F14 F 0.8022(4) -0.1488(4) 0.20825(18) 0.0684(16) Uani 1 1 d . . .
F15 F 0.6671(5) -0.0214(4) 0.23745(15) 0.0679(16) Uani 1 1 d . . .
F16 F 1.0614(4) 0.1560(4) 0.15655(19) 0.0672(15) Uani 1 1 d . . .
F17 F 1.1074(4) -0.0160(4) 0.14618(17) 0.0594(14) Uani 1 1 d . . .
F18 F 1.0945(4) 0.0878(4) 0.09270(17) 0.0649(15) Uani 1 1 d . . .
F19 F 0.0139(7) 1.0350(4) 0.3086(2) 0.094(2) Uani 1 1 d . . .
F20 F 0.0718(8) 0.9771(6) 0.2450(3) 0.132(3) Uani 1 1 d U . .
F21 F -0.0910(8) 0.9948(7) 0.2716(3) 0.132(3) Uani 1 1 d U . .
F22 F -0.1356(6) 0.6439(6) 0.2609(2) 0.102(2) Uani 1 1 d . . .
F23 F -0.1687(5) 0.6319(6) 0.3287(3) 0.108(3) Uani 1 1 d . . .
F24 F -0.0400(4) 0.5112(4) 0.2894(2) 0.0720(16) Uani 1 1 d . . .
F25 F -0.1141(5) 0.7716(4) 0.49261(17) 0.0728(17) Uani 1 1 d . . .
F26 F -0.0098(7) 0.6117(6) 0.4820(2) 0.114(2) Uani 1 1 d U . .
F27 F -0.1227(6) 0.6757(6) 0.4392(2) 0.104(2) Uani 1 1 d U . .
F28 F 0.0863(6) 1.0334(5) 0.4613(2) 0.109(3) Uani 1 1 d . . .
F29 F 0.2659(6) 0.9648(5) 0.44537(17) 0.0744(17) Uani 1 1 d . . .
F30 F 0.1723(5) 1.0406(4) 0.39697(18) 0.0676(15) Uani 1 1 d . . .
F31 F 0.5964(5) 0.6413(5) 0.44524(15) 0.0711(16) Uani 1 1 d . . .
F32 F 0.4251(5) 0.6403(5) 0.47330(15) 0.0767(18) Uani 1 1 d . . .
F33 F 0.5370(5) 0.5021(5) 0.43735(17) 0.0708(16) Uani 1 1 d . . .
F34 F 0.6270(5) 0.8555(6) 0.32656(19) 0.092(2) Uani 1 1 d . . .
F35 F 0.4755(5) 0.9275(4) 0.3024(2) 0.0749(17) Uani 1 1 d . . .
F36 F 0.5937(4) 0.7921(4) 0.26973(15) 0.0569(13) Uani 1 1 d . . .
N1 N 0.4620(4) 0.2727(5) 0.19050(17) 0.0328(14) Uani 1 1 d D . .
N2 N 0.4377(5) 0.2368(5) 0.25796(18) 0.0360(15) Uani 1 1 d D . .
N3 N 0.6833(5) 0.3114(4) 0.19400(17) 0.0260(12) Uani 1 1 d . A .
N4 N 0.8107(4) 0.4011(4) 0.12235(17) 0.0257(12) Uani 1 1 d . . .
N5 N 0.9334(5) 0.4180(5) 0.16258(19) 0.0344(14) Uani 1 1 d . . .
N6 N 0.3735(5) 0.6339(4) 0.23307(17) 0.0262(12) Uani 1 1 d . . .
N7 N 0.5421(5) 0.6064(4) 0.19311(17) 0.0280(13) Uani 1 1 d . . .
N8 N 0.4694(5) 0.4842(4) 0.29598(17) 0.0271(12) Uani 1 1 d . . .
N9 N 0.3344(5) 0.4060(5) 0.36974(17) 0.0293(13) Uani 1 1 d . . .
N10 N 0.4893(5) 0.2972(5) 0.38375(18) 0.0362(14) Uani 1 1 d . . .
C1 C 0.5144(6) 0.2577(5) 0.2246(2) 0.0248(14) Uani 1 1 d . A .
C2 C 0.3368(7) 0.2884(8) 0.2046(3) 0.028(3) Uani 0.582(6) 1 d PD A 1
C3 C 0.2922(17) 0.2561(11) 0.1666(5) 0.041(2) Uani 0.582(6) 1 d PDU A 1
H3A H 0.2959 0.3089 0.1441 0.061 Uiso 0.582(6) 1 calc PR A 1
H3B H 0.2132 0.2530 0.1758 0.061 Uiso 0.582(6) 1 calc PR A 1
H3C H 0.3387 0.1856 0.1553 0.061 Uiso 0.582(6) 1 calc PR A 1
C4 C 0.2773(10) 0.4048(8) 0.2164(4) 0.039(3) Uani 0.582(6) 1 d PD A 1
H4A H 0.3128 0.4304 0.2383 0.059 Uiso 0.582(6) 1 calc PR A 1
H4B H 0.1968 0.4114 0.2280 0.059 Uiso 0.582(6) 1 calc PR A 1
H4C H 0.2839 0.4479 0.1907 0.059 Uiso 0.582(6) 1 calc PR A 1
C5 C 0.3383(8) 0.2145(8) 0.2429(3) 0.033(3) Uani 0.582(6) 1 d PDU A 1
C6 C 0.2406(16) 0.2380(16) 0.2802(6) 0.065(6) Uani 0.582(6) 1 d PD A 1
H6A H 0.2522 0.1806 0.3009 0.098 Uiso 0.582(6) 1 calc PR A 1
H6B H 0.1694 0.2424 0.2697 0.098 Uiso 0.582(6) 1 calc PR A 1
H6C H 0.2366 0.3063 0.2943 0.098 Uiso 0.582(6) 1 calc PR A 1
C7 C 0.3635(11) 0.0962(8) 0.2307(4) 0.044(3) Uani 0.582(6) 1 d PD A 1
H7A H 0.4338 0.0757 0.2094 0.066 Uiso 0.582(6) 1 calc PR A 1
H7B H 0.3004 0.0830 0.2185 0.066 Uiso 0.582(6) 1 calc PR A 1
H7C H 0.3726 0.0537 0.2565 0.066 Uiso 0.582(6) 1 calc PR A 1
C2' C 0.3564(10) 0.2306(11) 0.1976(4) 0.028(3) Uani 0.418(6) 1 d PD A 2
C3' C 0.277(2) 0.2839(14) 0.1672(8) 0.041(2) Uani 0.418(6) 1 d PDU A 2
H3'1 H 0.2607 0.3619 0.1708 0.061 Uiso 0.418(6) 1 calc PR A 2
H3'2 H 0.2058 0.2617 0.1739 0.061 Uiso 0.418(6) 1 calc PR A 2
H3'3 H 0.3132 0.2623 0.1374 0.061 Uiso 0.418(6) 1 calc PR A 2
C4' C 0.3800(14) 0.1103(10) 0.1880(6) 0.039(3) Uani 0.418(6) 1 d PD A 2
H4'1 H 0.4289 0.0921 0.1598 0.059 Uiso 0.418(6) 1 calc PR A 2
H4'2 H 0.3080 0.0915 0.1879 0.059 Uiso 0.418(6) 1 calc PR A 2
H4'3 H 0.4183 0.0702 0.2102 0.059 Uiso 0.418(6) 1 calc PR A 2
C5' C 0.3200(9) 0.2608(12) 0.2457(4) 0.033(3) Uani 0.418(6) 1 d PDU A 2
C6' C 0.246(3) 0.1956(16) 0.2712(9) 0.065(6) Uani 0.418(6) 1 d PD A 2
H6'1 H 0.1725 0.2108 0.2615 0.098 Uiso 0.418(6) 1 calc PR A 2
H6'2 H 0.2342 0.2147 0.3019 0.098 Uiso 0.418(6) 1 calc PR A 2
H6'3 H 0.2839 0.1191 0.2666 0.098 Uiso 0.418(6) 1 calc PR A 2
C7' C 0.2537(15) 0.3776(11) 0.2549(6) 0.044(3) Uani 0.418(6) 1 d PD A 2
H7'1 H 0.2368 0.3925 0.2860 0.066 Uiso 0.418(6) 1 calc PR A 2
H7'2 H 0.1824 0.3907 0.2436 0.066 Uiso 0.418(6) 1 calc PR A 2
H7'3 H 0.2994 0.4246 0.2408 0.066 Uiso 0.418(6) 1 calc PR A 2
C8 C 0.6313(6) 0.2627(5) 0.2264(2) 0.0273(15) Uani 1 1 d . . .
C9 C 0.7885(6) 0.3193(5) 0.1956(2) 0.0269(15) Uani 1 1 d . . .
C10 C 0.8469(6) 0.2769(6) 0.2283(2) 0.0335(16) Uani 1 1 d . A .
H10 H 0.9221 0.2831 0.2281 0.040 Uiso 1 1 calc R . .
C11 C 0.7944(6) 0.2257(6) 0.2611(2) 0.0348(17) Uani 1 1 d . . .
H11 H 0.8333 0.1954 0.2837 0.042 Uiso 1 1 calc R A .
C12 C 0.6843(6) 0.2185(5) 0.2610(2) 0.0310(16) Uani 1 1 d . A .
H12 H 0.6458 0.1846 0.2835 0.037 Uiso 1 1 calc R . .
C13 C 0.8417(5) 0.3776(5) 0.1606(2) 0.0258(14) Uani 1 1 d . A .
C14 C 0.8925(6) 0.4497(6) 0.0924(2) 0.0347(17) Uani 1 1 d . B .
C15 C 0.8250(7) 0.5396(7) 0.0684(3) 0.054(2) Uani 1 1 d . . .
H15A H 0.8769 0.5767 0.0512 0.081 Uiso 1 1 calc R B .
H15B H 0.7694 0.5905 0.0892 0.081 Uiso 1 1 calc R . .
H15C H 0.7851 0.5096 0.0493 0.081 Uiso 1 1 calc R . .
C16 C 0.9649(7) 0.3594(7) 0.0618(2) 0.0432(19) Uani 1 1 d . . .
H16A H 0.9163 0.3325 0.0455 0.065 Uiso 1 1 calc R B .
H16B H 1.0043 0.3013 0.0783 0.065 Uiso 1 1 calc R . .
H16C H 1.0211 0.3859 0.0417 0.065 Uiso 1 1 calc R . .
C17 C 0.9563(6) 0.4881(6) 0.1256(2) 0.0371(17) Uani 1 1 d . B .
C18 C 0.9070(7) 0.6037(6) 0.1420(3) 0.051(2) Uani 1 1 d . . .
H18A H 0.8245 0.6171 0.1511 0.076 Uiso 1 1 calc R B .
H18B H 0.9235 0.6522 0.1190 0.076 Uiso 1 1 calc R . .
H18C H 0.9413 0.6163 0.1667 0.076 Uiso 1 1 calc R . .
C19 C 1.0840(6) 0.4664(7) 0.1103(3) 0.047(2) Uani 1 1 d . . .
H19A H 1.1188 0.4910 0.1326 0.071 Uiso 1 1 calc R B .
H19B H 1.0989 0.5049 0.0837 0.071 Uiso 1 1 calc R . .
H19C H 1.1165 0.3894 0.1046 0.071 Uiso 1 1 calc R . .
C30 C 0.7194(6) -0.0673(5) 0.2002(2) 0.0315(16) Uani 1 1 d . B .
C31 C 0.7606(6) 0.0144(5) 0.1701(2) 0.0256(14) Uani 1 1 d . . .
C32 C 0.8761(6) 0.0059(5) 0.1603(2) 0.0305(16) Uani 1 1 d . B .
H32 H 0.9274 -0.0543 0.1698 0.037 Uiso 1 1 calc R . .
C33 C 0.9195(6) 0.0834(5) 0.1368(2) 0.0283(15) Uani 1 1 d . . .
C34 C 1.0469(6) 0.0767(7) 0.1329(3) 0.045(2) Uani 1 1 d . B .
C35 C 0.4830(6) 0.5886(5) 0.2323(2) 0.0270(15) Uani 1 1 d . . .
C36 C 0.3527(6) 0.7038(6) 0.1949(2) 0.0305(16) Uani 1 1 d . . .
C37 C 0.2423(7) 0.7001(7) 0.1816(2) 0.046(2) Uani 1 1 d . . .
H37A H 0.2442 0.6259 0.1748 0.069 Uiso 1 1 calc R . .
H37B H 0.2316 0.7436 0.1562 0.069 Uiso 1 1 calc R . .
H37C H 0.1792 0.7286 0.2053 0.069 Uiso 1 1 calc R . .
C38 C 0.3456(7) 0.8173(6) 0.2109(2) 0.0404(19) Uani 1 1 d . . .
H38A H 0.2851 0.8371 0.2362 0.061 Uiso 1 1 calc R . .
H38B H 0.3289 0.8679 0.1880 0.061 Uiso 1 1 calc R . .
H38C H 0.4184 0.8194 0.2188 0.061 Uiso 1 1 calc R . .
C39 C 0.4626(6) 0.6547(6) 0.1625(2) 0.0357(17) Uani 1 1 d . . .
C40 C 0.5111(7) 0.7338(7) 0.1339(2) 0.048(2) Uani 1 1 d . . .
H40A H 0.5311 0.7849 0.1519 0.073 Uiso 1 1 calc R . .
H40B H 0.4543 0.7725 0.1172 0.073 Uiso 1 1 calc R . .
H40C H 0.5793 0.6950 0.1142 0.073 Uiso 1 1 calc R . .
C41 C 0.4560(7) 0.5603(7) 0.1352(3) 0.050(2) Uani 1 1 d . . .
H41A H 0.5325 0.5238 0.1203 0.076 Uiso 1 1 calc R . .
H41B H 0.4071 0.5866 0.1139 0.076 Uiso 1 1 calc R . .
H41C H 0.4244 0.5099 0.1539 0.076 Uiso 1 1 calc R . .
C42 C 0.5367(5) 0.5309(5) 0.2673(2) 0.0244(14) Uani 1 1 d . . .
C43 C 0.5179(6) 0.4321(5) 0.3282(2) 0.0275(15) Uani 1 1 d . . .
C44 C 0.6279(6) 0.4261(6) 0.3336(2) 0.0341(16) Uani 1 1 d . . .
H44 H 0.6578 0.3898 0.3571 0.041 Uiso 1 1 calc R . .
C45 C 0.6930(6) 0.4746(6) 0.3036(2) 0.0353(17) Uani 1 1 d . . .
H45 H 0.7690 0.4719 0.3065 0.042 Uiso 1 1 calc R . .
C46 C 0.6491(6) 0.5264(5) 0.2702(2) 0.0310(16) Uani 1 1 d . . .
H46 H 0.6941 0.5588 0.2492 0.037 Uiso 1 1 calc R . .
C47 C 0.4463(6) 0.3797(5) 0.3593(2) 0.0297(15) Uani 1 1 d . . .
C48 C 0.2901(6) 0.3501(6) 0.4088(2) 0.0376(18) Uani 1 1 d . . .
C49 C 0.2537(8) 0.4341(7) 0.4458(2) 0.054(2) Uani 1 1 d . . .
H49A H 0.3191 0.4603 0.4499 0.082 Uiso 1 1 calc R . .
H49B H 0.2252 0.4018 0.4724 0.082 Uiso 1 1 calc R . .
H49C H 0.1934 0.4941 0.4388 0.082 Uiso 1 1 calc R . .
C50 C 0.1884(7) 0.3127(7) 0.4005(3) 0.054(2) Uani 1 1 d . . .
H50A H 0.1291 0.3745 0.3942 0.080 Uiso 1 1 calc R . .
H50B H 0.1587 0.2775 0.4260 0.080 Uiso 1 1 calc R . .
H50C H 0.2119 0.2619 0.3758 0.080 Uiso 1 1 calc R . .
C51 C 0.3978(7) 0.2587(6) 0.4128(2) 0.0403(19) Uani 1 1 d . . .
C52 C 0.4283(9) 0.2471(9) 0.4580(3) 0.066(3) Uani 1 1 d . . .
H52A H 0.4985 0.1902 0.4573 0.099 Uiso 1 1 calc R . .
H52B H 0.3664 0.2287 0.4780 0.099 Uiso 1 1 calc R . .
H52C H 0.4398 0.3148 0.4675 0.099 Uiso 1 1 calc R . .
C53 C 0.4020(8) 0.1485(7) 0.3943(3) 0.056(2) Uani 1 1 d . . .
H53A H 0.3850 0.1561 0.3650 0.084 Uiso 1 1 calc R . .
H53B H 0.3456 0.1182 0.4125 0.084 Uiso 1 1 calc R . .
H53C H 0.4781 0.1009 0.3936 0.084 Uiso 1 1 calc R . .
C54 C 0.0150(9) 0.9663(8) 0.2810(3) 0.063(3) Uani 1 1 d . . .
C55 C 0.0461(7) 0.8503(6) 0.2957(3) 0.044(2) Uani 1 1 d . . .
C56 C -0.0221(8) 0.7847(7) 0.2886(3) 0.059(2) Uani 1 1 d . . .
H56 H -0.0870 0.8132 0.2757 0.070 Uiso 1 1 calc R . .
C57 C 0.0023(6) 0.6775(7) 0.3001(3) 0.0409(18) Uani 1 1 d . . .
C58 C -0.0847(8) 0.6151(8) 0.2938(4) 0.068(3) Uani 1 1 d . . .
C59 C -0.0523(9) 0.6977(8) 0.4624(3) 0.072(3) Uani 1 1 d . . .
C60 C 0.0443(7) 0.7366(6) 0.4334(3) 0.046(2) Uani 1 1 d . . .
C61 C 0.0606(8) 0.8357(6) 0.4425(3) 0.050(2) Uani 1 1 d . . .
H61 H 0.0106 0.8801 0.4653 0.060 Uiso 1 1 calc R . .
C62 C 0.1491(7) 0.8702(6) 0.4187(2) 0.0391(18) Uani 1 1 d . . .
C63 C 0.1665(8) 0.9790(7) 0.4311(3) 0.054(2) Uani 1 1 d . . .
C64 C 0.5054(8) 0.6088(8) 0.4388(3) 0.053(2) Uani 1 1 d . . .
C65 C 0.4618(6) 0.6535(6) 0.3975(2) 0.0367(17) Uani 1 1 d . . .
C66 C 0.5109(7) 0.7249(7) 0.3735(2) 0.0414(19) Uani 1 1 d . . .
H66 H 0.5673 0.7503 0.3841 0.050 Uiso 1 1 calc R . .
C67 C 0.4811(6) 0.7606(6) 0.3349(2) 0.0344(17) Uani 1 1 d . . .
C68 C 0.5452(8) 0.8356(7) 0.3083(3) 0.048(2) Uani 1 1 d . . .
C69 C 0.8771(12) 0.4214(9) 0.4086(5) 0.135(3) Uani 1 1 d DU . .
H69A H 0.8019 0.4658 0.4054 0.202 Uiso 1 1 calc R . .
H69B H 0.9360 0.4528 0.3927 0.202 Uiso 1 1 calc R . .
H69C H 0.8837 0.4181 0.4391 0.202 Uiso 1 1 calc R . .
C70 C 0.8924(12) 0.3084(9) 0.3905(4) 0.133(2) Uani 1 1 d DU . .
H70A H 0.9746 0.2725 0.3835 0.159 Uiso 1 1 calc R . .
H70B H 0.8608 0.3131 0.3636 0.159 Uiso 1 1 calc R . .
C71 C 0.8333(12) 0.2413(8) 0.4225(4) 0.132(2) Uani 1 1 d DU . .
H71A H 0.7529 0.2808 0.4321 0.159 Uiso 1 1 calc R . .
H71B H 0.8707 0.2296 0.4482 0.159 Uiso 1 1 calc R . .
C72 C 0.8381(12) 0.1329(8) 0.4022(4) 0.132(2) Uani 1 1 d DU . .
H72A H 0.8081 0.1454 0.3749 0.159 Uiso 1 1 calc R . .
H72B H 0.9186 0.0915 0.3951 0.159 Uiso 1 1 calc R . .
C73 C 0.7723(12) 0.0673(9) 0.4305(4) 0.133(2) Uani 1 1 d DU . .
H73A H 0.6950 0.1126 0.4414 0.159 Uiso 1 1 calc R . .
H73B H 0.8099 0.0450 0.4557 0.159 Uiso 1 1 calc R . .
C74 C 0.7620(11) -0.0325(9) 0.4077(4) 0.133(2) Uani 1 1 d DU . .
H74A H 0.8371 -0.0852 0.4021 0.160 Uiso 1 1 calc R . .
H74B H 0.7379 -0.0129 0.3797 0.160 Uiso 1 1 calc R . .
C75 C 0.6744(11) -0.0830(11) 0.4359(5) 0.136(3) Uani 1 1 d DU . .
H75A H 0.6736 -0.0688 0.4664 0.203 Uiso 1 1 calc R . .
H75B H 0.6954 -0.1606 0.4300 0.203 Uiso 1 1 calc R . .
H75C H 0.5986 -0.0518 0.4290 0.203 Uiso 1 1 calc R . .
O5 O 0.7631(8) 0.0333(7) 0.0684(3) 0.0288(18) Uani 0.591(3) 1 d PD B 1
O6 O 0.5328(11) 0.1172(10) 0.0877(4) 0.047(2) Uani 0.591(3) 1 d PD B 1
O7 O 0.7523(9) 0.2398(9) 0.0273(2) 0.024(2) Uani 0.591(3) 1 d PD B 1
O8 O 0.5313(10) 0.3317(8) 0.0652(4) 0.0350(16) Uani 0.591(3) 1 d PD B 1
F1 F 0.9128(7) -0.1059(7) 0.0121(3) 0.082(3) Uani 0.591(3) 1 d PD B 1
F2 F 0.8815(9) -0.1852(8) 0.0683(3) 0.079(3) Uani 0.591(3) 1 d PDU B 1
F3 F 0.8076(8) -0.2081(6) 0.0166(3) 0.095(4) Uani 0.591(3) 1 d PD B 1
F4 F 0.3654(10) -0.0051(9) 0.1121(3) 0.088(2) Uani 0.591(3) 1 d PD B 1
F5 F 0.4165(8) -0.0665(7) 0.0471(3) 0.096(3) Uani 0.591(3) 1 d PD B 1
F6 F 0.3434(7) 0.1012(6) 0.0598(3) 0.087(3) Uani 0.591(3) 1 d PD B 1
F7 F 0.8668(7) 0.1350(6) -0.0462(3) 0.071(2) Uani 0.591(3) 1 d PD B 1
F8 F 0.8609(10) 0.2997(8) -0.0522(4) 0.074(3) Uani 0.591(3) 1 d PD B 1
F9 F 0.7481(9) 0.2341(9) -0.0801(2) 0.120(4) Uani 0.591(3) 1 d PD B 1
F10 F 0.3976(9) 0.4380(11) -0.0177(3) 0.093(3) Uani 0.591(3) 1 d PD B 1
F11 F 0.3432(11) 0.4732(8) 0.0482(5) 0.070(2) Uani 0.591(3) 1 d PD B 1
F12 F 0.3319(8) 0.3295(8) 0.0220(5) 0.102(4) Uani 0.591(3) 1 d PD B 1
C20 C 0.8329(7) -0.1374(9) 0.0371(3) 0.048(3) Uani 0.591(3) 1 d PDU B 1
C21 C 0.7354(6) -0.0440(6) 0.05543(19) 0.035(2) Uani 0.591(3) 1 d PD B 1
C22 C 0.6238(6) -0.0499(8) 0.0567(2) 0.041(3) Uani 0.591(3) 1 d PD B 1
H22 H 0.6125 -0.1138 0.0458 0.049 Uiso 0.591(3) 1 calc PR B 1
C23 C 0.5280(6) 0.0309(6) 0.0727(2) 0.035(2) Uani 0.591(3) 1 d PD B 1
C24 C 0.4100(7) 0.0156(7) 0.0725(3) 0.067(3) Uani 0.591(3) 1 d PD B 1
C25 C 0.7984(8) 0.2267(7) -0.0470(3) 0.055(2) Uani 0.591(3) 1 d PD B 1
C26 C 0.7125(6) 0.2599(5) -0.0060(2) 0.038(2) Uani 0.591(3) 1 d PD B 1
C27 C 0.5995(6) 0.3090(5) -0.0084(3) 0.041(3) Uani 0.591(3) 1 d PD B 1
H27 H 0.5793 0.3202 -0.0362 0.050 Uiso 0.591(3) 1 calc PR B 1
C28 C 0.5139(6) 0.3426(5) 0.0275(2) 0.032(2) Uani 0.591(3) 1 d PD B 1
C29 C 0.3939(7) 0.3951(7) 0.0203(3) 0.043(2) Uani 0.591(3) 1 d PD B 1
O5' O 0.7890(9) 0.0379(10) 0.0684(5) 0.0288(18) Uani 0.409(3) 1 d PD B 2
O6' O 0.7674(11) 0.2167(15) 0.0268(3) 0.024(2) Uani 0.409(3) 1 d PD B 2
O7' O 0.5486(13) 0.1055(15) 0.0826(6) 0.047(2) Uani 0.409(3) 1 d PD B 2
O8' O 0.5285(12) 0.3180(13) 0.0617(5) 0.0350(16) Uani 0.409(3) 1 d PD B 2
F1' F 0.8956(11) -0.1690(10) 0.0654(4) 0.095(4) Uani 0.409(3) 1 d PD B 2
F2' F 0.7655(11) -0.1656(10) 0.0275(4) 0.079(3) Uani 0.409(3) 1 d PDU B 2
F3' F 0.9345(11) -0.1640(9) -0.0037(4) 0.082(3) Uani 0.409(3) 1 d PD B 2
F4' F 0.7063(11) 0.2608(13) -0.0552(4) 0.120(4) Uani 0.409(3) 1 d PD B 2
F5' F 0.8727(10) 0.1547(10) -0.0794(3) 0.071(2) Uani 0.409(3) 1 d PD B 2
F6' F 0.8592(15) 0.2990(10) -0.0419(6) 0.074(3) Uani 0.409(3) 1 d PD B 2
F7' F 0.3482(10) 0.0202(11) 0.0398(5) 0.087(3) Uani 0.409(3) 1 d PD B 2
F8' F 0.5079(10) -0.0734(8) 0.0528(5) 0.096(3) Uani 0.409(3) 1 d PD B 2
F9' F 0.3742(14) -0.0044(13) 0.1049(4) 0.088(2) Uani 0.409(3) 1 d PD B 2
F10' F 0.2867(10) 0.3825(13) 0.0175(7) 0.102(4) Uani 0.409(3) 1 d PD B 2
F11' F 0.4451(12) 0.4143(16) -0.0098(5) 0.093(3) Uani 0.409(3) 1 d PD B 2
F12' F 0.3583(18) 0.4817(10) 0.0519(7) 0.070(2) Uani 0.409(3) 1 d PD B 2
C20' C 0.8557(11) -0.1310(9) 0.0305(5) 0.048(3) Uani 0.409(3) 1 d PDU B 2
C21' C 0.8228(6) -0.0094(7) 0.0326(3) 0.035(2) Uani 0.409(3) 1 d PD B 2
C22' C 0.8303(7) 0.0489(9) -0.0051(4) 0.041(3) Uani 0.409(3) 1 d PD B 2
H22' H 0.8565 0.0100 -0.0318 0.049 Uiso 0.409(3) 1 calc PR B 2
C23' C 0.8021(7) 0.1592(8) -0.0060(3) 0.035(2) Uani 0.409(3) 1 d PD B 2
C24' C 0.8110(10) 0.2206(9) -0.0474(4) 0.055(2) Uani 0.409(3) 1 d PD B 2
C25' C 0.4238(10) 0.0102(8) 0.0651(4) 0.067(3) Uani 0.409(3) 1 d PD B 2
C26' C 0.4651(8) 0.1109(7) 0.0654(3) 0.038(2) Uani 0.409(3) 1 d PD B 2
C27' C 0.4115(10) 0.2044(7) 0.0472(3) 0.041(3) Uani 0.409(3) 1 d PD B 2
H27' H 0.3475 0.2040 0.0344 0.050 Uiso 0.409(3) 1 calc PR B 2
C28' C 0.4469(8) 0.2994(7) 0.0468(3) 0.032(2) Uani 0.409(3) 1 d PD B 2
C29' C 0.3821(11) 0.3977(9) 0.0260(5) 0.043(2) Uani 0.409(3) 1 d PD B 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
Nd1 O1 2.409(5) . ?
Nd1 O3 2.411(4) . ?
Nd1 O7 2.416(7) . ?
Nd1 O6' 2.428(9) . ?
Nd1 O9 2.436(4) . ?
Nd1 O5 2.441(7) . ?
Nd1 O7' 2.454(9) . ?
Nd1 O8 2.456(7) . ?
Nd1 O5' 2.458(9) . ?
Nd1 O6 2.459(7) . ?
Nd1 O10 2.465(4) . ?
Nd1 O8' 2.473(9) . ?
Nd2 O13 2.394(4) . ?
Nd2 O11 2.426(4) . ?
Nd2 O17 2.426(5) . ?
Nd2 O20 2.428(4) . ?
Nd2 O15 2.444(5) . ?
Nd2 O18 2.446(5) . ?
Nd2 O19 2.447(5) . ?
Nd2 O16 2.448(5) . ?
O1 N1 1.292(7) . ?
O2 N2 1.280(7) . ?
O3 N4 1.296(7) . ?
O4 N5 1.276(7) . ?
O9 C31 1.255(8) . ?
O10 C33 1.257(8) . ?
O11 N6 1.296(7) . ?
O12 N7 1.272(7) . ?
O13 N9 1.296(7) . ?
O14 N10 1.269(8) . ?
O15 C55 1.243(9) . ?
O16 C57 1.232(9) . ?
O17 C60 1.237(9) . ?
O18 C62 1.236(8) . ?
O19 C65 1.262(8) . ?
O20 C67 1.261(8) . ?
F13 C30 1.314(8) . ?
F14 C30 1.324(8) . ?
F15 C30 1.309(8) . ?
F16 C34 1.341(10) . ?
F17 C34 1.343(9) . ?
F18 C34 1.324(9) . ?
F19 C54 1.247(11) . ?
F20 C54 1.252(12) . ?
F21 C54 1.350(12) . ?
F22 C58 1.307(12) . ?
F23 C58 1.353(12) . ?
F24 C58 1.313(11) . ?
F25 C59 1.343(11) . ?
F26 C59 1.298(12) . ?
F27 C59 1.313(14) . ?
F28 C63 1.312(10) . ?
F29 C63 1.348(11) . ?
F30 C63 1.331(10) . ?
F31 C64 1.342(9) . ?
F32 C64 1.328(10) . ?
F33 C64 1.332(11) . ?
F34 C68 1.325(9) . ?
F35 C68 1.309(10) . ?
F36 C68 1.323(9) . ?
N1 C1 1.335(8) . ?
N1 C2 1.495(8) . ?
N1 C2' 1.516(9) . ?
N2 C1 1.360(8) . ?
N2 C5 1.484(9) . ?
N2 C5' 1.523(9) . ?
N3 C9 1.337(8) . ?
N3 C8 1.346(8) . ?
N4 C13 1.335(8) . ?
N4 C14 1.509(8) . ?
N5 C13 1.372(8) . ?
N5 C17 1.497(9) . ?
N6 C35 1.326(9) . ?
N6 C36 1.512(8) . ?
N7 C35 1.369(8) . ?
N7 C39 1.511(9) . ?
N8 C43 1.352(8) . ?
N8 C42 1.360(8) . ?
N9 C47 1.319(9) . ?
N9 C48 1.510(8) . ?
N10 C47 1.357(9) . ?
N10 C51 1.509(9) . ?
C1 C8 1.472(9) . ?
C2 C3 1.507(9) . ?
C2 C4 1.516(9) . ?
C2 C5 1.525(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 1.505(9) . ?
C5 C7 1.520(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2' C3' 1.523(10) . ?
C2' C5' 1.530(10) . ?
C2' C4' 1.532(10) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5' C6' 1.519(10) . ?
C5' C7' 1.527(10) . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8 C12 1.406(9) . ?
C9 C10 1.387(9) . ?
C9 C13 1.479(9) . ?
C10 C11 1.375(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C16 1.515(11) . ?
C14 C15 1.521(10) . ?
C14 C17 1.570(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.521(10) . ?
C17 C18 1.524(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 C31 1.531(9) . ?
C31 C32 1.383(9) . ?
C32 C33 1.396(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.536(10) . ?
C35 C42 1.479(9) . ?
C36 C37 1.505(10) . ?
C36 C38 1.533(10) . ?
C36 C39 1.546(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.520(10) . ?
C39 C41 1.530(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C46 1.393(9) . ?
C43 C44 1.380(9) . ?
C43 C47 1.478(9) . ?
C44 C45 1.379(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.359(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C50 1.518(10) . ?
C48 C49 1.532(11) . ?
C48 C51 1.560(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.529(10) . ?
C51 C53 1.532(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.534(12) . ?
C55 C56 1.381(12) . ?
C56 C57 1.395(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.536(11) . ?
C59 C60 1.558(12) . ?
C60 C61 1.386(11) . ?
C61 C62 1.382(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.540(11) . ?
C64 C65 1.545(11) . ?
C65 C66 1.375(10) . ?
C66 C67 1.372(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.549(10) . ?
C69 C70 1.529(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.529(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.531(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.500(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.527(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.546(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O5 C21 1.230(8) . ?
O6 C23 1.235(9) . ?
O7 C26 1.229(8) . ?
O8 C28 1.243(9) . ?
F1 C20 1.299(9) . ?
F2 C20 1.306(7) . ?
F3 C20 1.259(14) . ?
F4 C24 1.327(8) . ?
F5 C24 1.315(9) . ?
F6 C24 1.303(8) . ?
F7 C25 1.270(8) . ?
F8 C25 1.353(8) . ?
F9 C25 1.296(9) . ?
F10 C29 1.312(9) . ?
F11 C29 1.301(8) . ?
F12 C29 1.274(8) . ?
C20 C21 1.509(8) . ?
C21 C22 1.393(8) . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(8) . ?
C25 C26 1.513(8) . ?
C26 C27 1.394(8) . ?
C27 C28 1.397(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.519(8) . ?
O5' C21' 1.244(10) . ?
O6' C23' 1.231(10) . ?
O7' C26' 1.231(10) . ?
O8' C28' 1.259(10) . ?
F1' C20' 1.319(10) . ?
F2' C20' 1.320(7) . ?
F3' C20' 1.32(2) . ?
F4' C24' 1.330(9) . ?
F5' C24' 1.324(10) . ?
F6' C24' 1.326(10) . ?
F7' C25' 1.312(10) . ?
F8' C25' 1.302(9) . ?
F9' C25' 1.329(10) . ?
F10' C29' 1.314(10) . ?
F11' C29' 1.303(9) . ?
F12' C29' 1.309(10) . ?
C20' C21' 1.518(9) . ?
C21' C22' 1.400(9) . ?
C22' C23' 1.379(9) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.518(8) . ?
C25' C26' 1.513(8) . ?
C26' C27' 1.389(9) . ?
C27' C28' 1.402(9) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.523(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O3 86.40(17) . . ?
O1 Nd1 O7 136.4(3) . . ?
O3 Nd1 O7 77.9(3) . . ?
O1 Nd1 O6' 143.1(4) . . ?
O3 Nd1 O6' 82.5(4) . . ?
O7 Nd1 O6' 7.3(7) . . ?
O1 Nd1 O9 77.27(16) . . ?
O3 Nd1 O9 120.89(14) . . ?
O7 Nd1 O9 145.1(3) . . ?
O6' Nd1 O9 137.8(5) . . ?
O1 Nd1 O5 136.0(3) . . ?
O3 Nd1 O5 136.8(3) . . ?
O7 Nd1 O5 74.2(4) . . ?
O6' Nd1 O5 67.3(5) . . ?
O9 Nd1 O5 72.7(3) . . ?
O1 Nd1 O7' 81.0(5) . . ?
O3 Nd1 O7' 153.5(5) . . ?
O7 Nd1 O7' 95.4(5) . . ?
O6' Nd1 O7' 93.8(5) . . ?
O9 Nd1 O7' 78.9(4) . . ?
O5 Nd1 O7' 62.4(5) . . ?
O1 Nd1 O8 68.8(3) . . ?
O3 Nd1 O8 80.6(3) . . ?
O7 Nd1 O8 68.6(4) . . ?
O6' Nd1 O8 74.8(5) . . ?
O9 Nd1 O8 138.6(3) . . ?
O5 Nd1 O8 117.5(4) . . ?
O7' Nd1 O8 73.1(5) . . ?
O1 Nd1 O5' 142.4(4) . . ?
O3 Nd1 O5' 129.2(4) . . ?
O7 Nd1 O5' 71.9(5) . . ?
O6' Nd1 O5' 64.7(6) . . ?
O9 Nd1 O5' 73.8(4) . . ?
O5 Nd1 O5' 8.0(5) . . ?
O7' Nd1 O5' 70.3(5) . . ?
O8 Nd1 O5' 122.1(4) . . ?
O1 Nd1 O6 75.2(3) . . ?
O3 Nd1 O6 150.0(3) . . ?
O7 Nd1 O6 99.1(4) . . ?
O6' Nd1 O6 98.0(4) . . ?
O9 Nd1 O6 78.4(3) . . ?
O5 Nd1 O6 67.9(4) . . ?
O7' Nd1 O6 5.8(7) . . ?
O8 Nd1 O6 70.7(4) . . ?
O5' Nd1 O6 75.8(5) . . ?
O1 Nd1 O10 123.72(15) . . ?
O3 Nd1 O10 72.79(14) . . ?
O7 Nd1 O10 90.2(3) . . ?
O6' Nd1 O10 86.1(4) . . ?
O9 Nd1 O10 70.83(14) . . ?
O5 Nd1 O10 74.9(3) . . ?
O7' Nd1 O10 133.3(5) . . ?
O8 Nd1 O10 149.1(3) . . ?
O5' Nd1 O10 67.6(3) . . ?
O6 Nd1 O10 137.2(3) . . ?
O1 Nd1 O8' 70.7(4) . . ?
O3 Nd1 O8' 85.4(4) . . ?
O7 Nd1 O8' 67.6(5) . . ?
O6' Nd1 O8' 73.4(6) . . ?
O9 Nd1 O8' 137.0(4) . . ?
O5 Nd1 O8' 112.7(4) . . ?
O7' Nd1 O8' 68.5(6) . . ?
O8 Nd1 O8' 5.1(6) . . ?
O5' Nd1 O8' 117.5(6) . . ?
O6 Nd1 O8' 66.3(5) . . ?
O10 Nd1 O8' 151.9(4) . . ?
O13 Nd2 O11 90.58(15) . . ?
O13 Nd2 O17 78.38(16) . . ?
O11 Nd2 O17 142.92(16) . . ?
O13 Nd2 O20 122.58(16) . . ?
O11 Nd2 O20 74.10(14) . . ?
O17 Nd2 O20 141.10(16) . . ?
O13 Nd2 O15 144.88(16) . . ?
O11 Nd2 O15 76.18(16) . . ?
O17 Nd2 O15 92.71(17) . . ?
O20 Nd2 O15 85.33(16) . . ?
O13 Nd2 O18 133.94(16) . . ?
O11 Nd2 O18 134.66(15) . . ?
O17 Nd2 O18 69.14(16) . . ?
O20 Nd2 O18 73.76(15) . . ?
O15 Nd2 O18 70.12(17) . . ?
O13 Nd2 O19 73.99(16) . . ?
O11 Nd2 O19 123.85(15) . . ?
O17 Nd2 O19 87.24(17) . . ?
O20 Nd2 O19 70.74(15) . . ?
O15 Nd2 O19 140.12(16) . . ?
O18 Nd2 O19 72.72(16) . . ?
O13 Nd2 O16 74.37(16) . . ?
O11 Nd2 O16 70.52(15) . . ?
O17 Nd2 O16 72.42(17) . . ?
O20 Nd2 O16 140.85(15) . . ?
O15 Nd2 O16 70.56(16) . . ?
O18 Nd2 O16 122.33(16) . . ?
O19 Nd2 O16 145.16(15) . . ?
N1 O1 Nd1 135.3(4) . . ?
N4 O3 Nd1 134.1(4) . . ?
C31 O9 Nd1 132.2(4) . . ?
C33 O10 Nd1 131.8(4) . . ?
N6 O11 Nd2 137.7(4) . . ?
N9 O13 Nd2 134.4(4) . . ?
C55 O15 Nd2 135.4(5) . . ?
C57 O16 Nd2 135.3(5) . . ?
C60 O17 Nd2 136.4(5) . . ?
C62 O18 Nd2 135.3(4) . . ?
C65 O19 Nd2 132.5(5) . . ?
C67 O20 Nd2 132.5(4) . . ?
O1 N1 C1 126.8(5) . . ?
O1 N1 C2 121.8(6) . . ?
C1 N1 C2 110.1(6) . . ?
O1 N1 C2' 119.1(7) . . ?
C1 N1 C2' 111.7(7) . . ?
C2 N1 C2' 28.7(5) . . ?
O2 N2 C1 125.8(6) . . ?
O2 N2 C5 121.6(6) . . ?
C1 N2 C5 111.7(6) . . ?
O2 N2 C5' 122.6(7) . . ?
C1 N2 C5' 110.2(7) . . ?
C5 N2 C5' 22.4(6) . . ?
C9 N3 C8 118.0(6) . . ?
O3 N4 C13 127.4(5) . . ?
O3 N4 C14 118.8(5) . . ?
C13 N4 C14 113.3(5) . . ?
O4 N5 C13 126.4(6) . . ?
O4 N5 C17 120.6(6) . . ?
C13 N5 C17 112.4(5) . . ?
O11 N6 C35 127.5(6) . . ?
O11 N6 C36 119.5(5) . . ?
C35 N6 C36 112.5(5) . . ?
O12 N7 C35 126.4(6) . . ?
O12 N7 C39 121.9(5) . . ?
C35 N7 C39 111.3(6) . . ?
C43 N8 C42 116.0(6) . . ?
O13 N9 C47 127.0(5) . . ?
O13 N9 C48 118.9(5) . . ?
C47 N9 C48 113.6(6) . . ?
O14 N10 C47 126.5(6) . . ?
O14 N10 C51 120.4(6) . . ?
C47 N10 C51 112.6(6) . . ?
N1 C1 N2 106.2(6) . . ?
N1 C1 C8 127.6(6) . . ?
N2 C1 C8 126.3(6) . . ?
N1 C2 C3 106.5(10) . . ?
N1 C2 C4 111.5(8) . . ?
C3 C2 C4 108.2(7) . . ?
N1 C2 C5 99.2(7) . . ?
C3 C2 C5 116.7(10) . . ?
C4 C2 C5 114.1(9) . . ?
N2 C5 C6 107.4(11) . . ?
N2 C5 C7 109.8(8) . . ?
C6 C5 C7 107.4(8) . . ?
N2 C5 C2 97.1(7) . . ?
C6 C5 C2 119.8(12) . . ?
C7 C5 C2 114.5(9) . . ?
N1 C2' C3' 109.9(14) . . ?
N1 C2' C5' 96.8(8) . . ?
C3' C2' C5' 117.9(14) . . ?
N1 C2' C4' 114.1(11) . . ?
C3' C2' C4' 105.0(8) . . ?
C5' C2' C4' 113.3(12) . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2' C4' H4'1 109.5 . . ?
C2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C6' C5' N2 111.8(16) . . ?
C6' C5' C7' 105.2(9) . . ?
N2 C5' C7' 112.7(11) . . ?
C6' C5' C2' 115.2(15) . . ?
N2 C5' C2' 98.3(8) . . ?
C7' C5' C2' 113.8(13) . . ?
C5' C6' H6'1 109.5 . . ?
C5' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C5' C7' H7'1 109.5 . . ?
C5' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C5' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
N3 C8 C12 122.5(6) . . ?
N3 C8 C1 117.1(6) . . ?
C12 C8 C1 120.5(6) . . ?
N3 C9 C10 123.0(6) . . ?
N3 C9 C13 116.9(6) . . ?
C10 C9 C13 120.1(6) . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C8 118.1(6) . . ?
C11 C12 H12 121.0 . . ?
C8 C12 H12 121.0 . . ?
N4 C13 N5 107.9(6) . . ?
N4 C13 C9 127.5(6) . . ?
N5 C13 C9 124.7(6) . . ?
N4 C14 C16 105.7(6) . . ?
N4 C14 C15 108.9(6) . . ?
C16 C14 C15 111.4(7) . . ?
N4 C14 C17 100.3(5) . . ?
C16 C14 C17 114.9(6) . . ?
C15 C14 C17 114.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C19 109.3(6) . . ?
N5 C17 C18 107.1(6) . . ?
C19 C17 C18 110.4(6) . . ?
N5 C17 C14 100.7(5) . . ?
C19 C17 C14 113.5(7) . . ?
C18 C17 C14 115.2(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F15 C30 F13 107.3(6) . . ?
F15 C30 F14 106.6(6) . . ?
F13 C30 F14 106.7(6) . . ?
F15 C30 C31 110.3(5) . . ?
F13 C30 C31 111.7(5) . . ?
F14 C30 C31 113.9(6) . . ?
O9 C31 C32 128.6(6) . . ?
O9 C31 C30 113.0(6) . . ?
C32 C31 C30 118.3(6) . . ?
C31 C32 C33 121.7(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
O10 C33 C32 128.4(6) . . ?
O10 C33 C34 113.1(6) . . ?
C32 C33 C34 118.4(6) . . ?
F18 C34 F16 106.8(7) . . ?
F18 C34 F17 106.7(6) . . ?
F16 C34 F17 107.4(7) . . ?
F18 C34 C33 111.8(6) . . ?
F16 C34 C33 109.9(6) . . ?
F17 C34 C33 113.8(6) . . ?
N6 C35 N7 108.3(6) . . ?
N6 C35 C42 127.6(6) . . ?
N7 C35 C42 124.0(6) . . ?
C37 C36 N6 110.5(6) . . ?
C37 C36 C38 110.0(6) . . ?
N6 C36 C38 105.0(5) . . ?
C37 C36 C39 116.6(6) . . ?
N6 C36 C39 100.4(5) . . ?
C38 C36 C39 113.3(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 110.1(6) . . ?
N7 C39 C41 105.3(6) . . ?
C40 C39 C41 110.1(6) . . ?
N7 C39 C36 100.4(5) . . ?
C40 C39 C36 115.6(6) . . ?
C41 C39 C36 114.4(6) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 C46 123.1(6) . . ?
N8 C42 C35 115.8(6) . . ?
C46 C42 C35 121.1(6) . . ?
N8 C43 C44 124.1(6) . . ?
N8 C43 C47 116.6(6) . . ?
C44 C43 C47 119.3(6) . . ?
C45 C44 C43 117.8(7) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C42 118.5(6) . . ?
C45 C46 H46 120.8 . . ?
C42 C46 H46 120.8 . . ?
N9 C47 N10 108.9(6) . . ?
N9 C47 C43 127.7(6) . . ?
N10 C47 C43 123.3(6) . . ?
N9 C48 C50 109.3(6) . . ?
N9 C48 C49 105.8(6) . . ?
C50 C48 C49 110.2(7) . . ?
N9 C48 C51 101.0(5) . . ?
C50 C48 C51 115.1(7) . . ?
C49 C48 C51 114.5(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 C52 108.1(6) . . ?
N10 C51 C53 105.6(6) . . ?
C52 C51 C53 109.7(7) . . ?
N10 C51 C48 101.3(5) . . ?
C52 C51 C48 114.9(7) . . ?
C53 C51 C48 116.1(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F19 C54 F20 113.4(11) . . ?
F19 C54 F21 103.9(9) . . ?
F20 C54 F21 100.1(9) . . ?
F19 C54 C55 114.7(8) . . ?
F20 C54 C55 111.6(8) . . ?
F21 C54 C55 111.9(9) . . ?
O15 C55 C56 128.5(8) . . ?
O15 C55 C54 113.4(8) . . ?
C56 C55 C54 118.1(8) . . ?
C55 C56 C57 121.5(8) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
O16 C57 C56 128.7(7) . . ?
O16 C57 C58 114.6(8) . . ?
C56 C57 C58 116.6(8) . . ?
F22 C58 F24 106.8(9) . . ?
F22 C58 F23 105.5(8) . . ?
F24 C58 F23 107.3(9) . . ?
F22 C58 C57 114.5(9) . . ?
F24 C58 C57 112.8(7) . . ?
F23 C58 C57 109.5(8) . . ?
F26 C59 F27 108.3(10) . . ?
F26 C59 F25 107.8(9) . . ?
F27 C59 F25 107.2(9) . . ?
F26 C59 C60 110.4(9) . . ?
F27 C59 C60 110.6(8) . . ?
F25 C59 C60 112.4(9) . . ?
O17 C60 C61 128.4(7) . . ?
O17 C60 C59 112.7(7) . . ?
C61 C60 C59 118.9(8) . . ?
C62 C61 C60 120.3(7) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
O18 C62 C61 128.2(7) . . ?
O18 C62 C63 113.3(7) . . ?
C61 C62 C63 118.4(7) . . ?
F28 C63 F30 107.6(8) . . ?
F28 C63 F29 107.2(8) . . ?
F30 C63 F29 106.5(7) . . ?
F28 C63 C62 114.1(7) . . ?
F30 C63 C62 110.7(7) . . ?
F29 C63 C62 110.3(7) . . ?
F32 C64 F33 108.2(8) . . ?
F32 C64 F31 107.3(7) . . ?
F33 C64 F31 106.3(8) . . ?
F32 C64 C65 110.6(8) . . ?
F33 C64 C65 111.6(6) . . ?
F31 C64 C65 112.6(7) . . ?
O19 C65 C66 128.0(7) . . ?
O19 C65 C64 111.9(7) . . ?
C66 C65 C64 120.0(7) . . ?
C67 C66 C65 122.2(7) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
O20 C67 C66 128.8(6) . . ?
O20 C67 C68 111.9(6) . . ?
C66 C67 C68 119.3(6) . . ?
F35 C68 F36 107.1(7) . . ?
F35 C68 F34 107.9(7) . . ?
F36 C68 F34 106.8(7) . . ?
F35 C68 C67 111.2(7) . . ?
F36 C68 C67 110.5(6) . . ?
F34 C68 C67 113.1(7) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C69 C70 C71 111.9(9) . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C72 111.2(9) . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C71 113.9(9) . . ?
C73 C72 H72A 108.8 . . ?
C71 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 C74 113.7(9) . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 C75 110.4(9) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C21 O5 Nd1 139.3(7) . . ?
C23 O6 Nd1 140.1(9) . . ?
C26 O7 Nd1 134.5(7) . . ?
C28 O8 Nd1 135.2(8) . . ?
F3 C20 F1 107.4(7) . . ?
F3 C20 F2 107.0(7) . . ?
F1 C20 F2 104.6(7) . . ?
F3 C20 C21 116.0(8) . . ?
F1 C20 C21 111.6(8) . . ?
F2 C20 C21 109.6(7) . . ?
O5 C21 C22 124.9(8) . . ?
O5 C21 C20 115.3(8) . . ?
C22 C21 C20 119.8(7) . . ?
C23 C22 C21 124.7(8) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
O6 C23 C22 123.1(9) . . ?
O6 C23 C24 116.8(8) . . ?
C22 C23 C24 120.1(7) . . ?
F6 C24 F5 109.5(6) . . ?
F6 C24 F4 108.8(6) . . ?
F5 C24 F4 108.1(6) . . ?
F6 C24 C23 111.2(7) . . ?
F5 C24 C23 110.3(7) . . ?
F4 C24 C23 108.9(7) . . ?
F7 C25 F9 111.1(7) . . ?
F7 C25 F8 107.5(6) . . ?
F9 C25 F8 106.0(6) . . ?
F7 C25 C26 114.6(7) . . ?
F9 C25 C26 110.8(7) . . ?
F8 C25 C26 106.3(7) . . ?
O7 C26 C27 126.1(8) . . ?
O7 C26 C25 114.3(7) . . ?
C27 C26 C25 119.7(7) . . ?
C26 C27 C28 124.0(8) . . ?
C26 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
O8 C28 C27 123.1(8) . . ?
O8 C28 C29 118.2(8) . . ?
C27 C28 C29 118.8(7) . . ?
F12 C29 F11 108.4(6) . . ?
F12 C29 F10 107.7(7) . . ?
F11 C29 F10 106.1(6) . . ?
F12 C29 C28 113.0(7) . . ?
F11 C29 C28 111.7(8) . . ?
F10 C29 C28 109.6(7) . . ?
C21' O5' Nd1 140.5(12) . . ?
C23' O6' Nd1 140.3(12) . . ?
C26' O7' Nd1 142.7(13) . . ?
C28' O8' Nd1 134.4(11) . . ?
F3' C20' F1' 109.5(7) . . ?
F3' C20' F2' 109.5(9) . . ?
F1' C20' F2' 109.3(10) . . ?
F3' C20' C21' 108.8(10) . . ?
F1' C20' C21' 110.4(10) . . ?
F2' C20' C21' 109.3(8) . . ?
O5' C21' C22' 120.3(11) . . ?
O5' C21' C20' 119.1(11) . . ?
C22' C21' C20' 120.6(9) . . ?
C23' C22' C21' 124.3(10) . . ?
C23' C22' H22' 117.9 . . ?
C21' C22' H22' 117.9 . . ?
O6' C23' C22' 122.8(12) . . ?
O6' C23' C24' 114.0(10) . . ?
C22' C23' C24' 123.2(8) . . ?
F5' C24' F6' 110.5(7) . . ?
F5' C24' F4' 110.2(7) . . ?
F6' C24' F4' 110.1(7) . . ?
F5' C24' C23' 109.4(8) . . ?
F6' C24' C23' 108.5(9) . . ?
F4' C24' C23' 108.0(8) . . ?
F8' C25' F7' 109.7(8) . . ?
F8' C25' F9' 108.7(7) . . ?
F7' C25' F9' 108.1(7) . . ?
F8' C25' C26' 111.3(8) . . ?
F7' C25' C26' 110.5(8) . . ?
F9' C25' C26' 108.5(9) . . ?
O7' C26' C27' 121.9(12) . . ?
O7' C26' C25' 116.5(10) . . ?
C27' C26' C25' 121.6(8) . . ?
C26' C27' C28' 123.5(10) . . ?
C26' C27' H27' 118.2 . . ?
C28' C27' H27' 118.2 . . ?
O8' C28' C27' 129.0(11) . . ?
O8' C28' C29' 111.6(9) . . ?
C27' C28' C29' 119.4(8) . . ?
F11' C29' F12' 109.5(7) . . ?
F11' C29' F10' 109.3(8) . . ?
F12' C29' F10' 108.8(8) . . ?
F11' C29' C28' 108.9(8) . . ?
F12' C29' C28' 110.1(9) . . ?
F10' C29' C28' 110.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Nd1 O1 N1 -115.8(6) . . . . ?
O7 Nd1 O1 N1 175.9(6) . . . . ?
O6' Nd1 O1 N1 171.7(8) . . . . ?
O9 Nd1 O1 N1 7.0(6) . . . . ?
O5 Nd1 O1 N1 54.7(8) . . . . ?
O7' Nd1 O1 N1 87.5(8) . . . . ?
O8 Nd1 O1 N1 162.8(7) . . . . ?
O5' Nd1 O1 N1 47.4(9) . . . . ?
O6 Nd1 O1 N1 88.1(7) . . . . ?
O10 Nd1 O1 N1 -49.3(7) . . . . ?
O8' Nd1 O1 N1 157.7(8) . . . . ?
O1 Nd1 O3 N4 114.9(5) . . . . ?
O7 Nd1 O3 N4 -106.1(6) . . . . ?
O6' Nd1 O3 N4 -100.4(6) . . . . ?
O9 Nd1 O3 N4 42.0(5) . . . . ?
O5 Nd1 O3 N4 -55.5(7) . . . . ?
O7' Nd1 O3 N4 176.3(10) . . . . ?
O8 Nd1 O3 N4 -176.1(6) . . . . ?
O5' Nd1 O3 N4 -52.0(8) . . . . ?
O6 Nd1 O3 N4 166.5(7) . . . . ?
O10 Nd1 O3 N4 -12.1(5) . . . . ?
O8' Nd1 O3 N4 -174.2(7) . . . . ?
O1 Nd1 O9 C31 -158.5(6) . . . . ?
O3 Nd1 O9 C31 -80.6(5) . . . . ?
O7 Nd1 O9 C31 35.0(7) . . . . ?
O6' Nd1 O9 C31 35.1(7) . . . . ?
O5 Nd1 O9 C31 54.1(6) . . . . ?
O7' Nd1 O9 C31 118.4(7) . . . . ?
O8 Nd1 O9 C31 166.4(6) . . . . ?
O5' Nd1 O9 C31 45.9(6) . . . . ?
O6 Nd1 O9 C31 124.3(6) . . . . ?
O10 Nd1 O9 C31 -25.5(5) . . . . ?
O8' Nd1 O9 C31 159.1(8) . . . . ?
O1 Nd1 O10 C33 82.1(6) . . . . ?
O3 Nd1 O10 C33 155.5(6) . . . . ?
O7 Nd1 O10 C33 -127.2(6) . . . . ?
O6' Nd1 O10 C33 -121.2(7) . . . . ?
O9 Nd1 O10 C33 22.9(5) . . . . ?
O5 Nd1 O10 C33 -53.7(6) . . . . ?
O7' Nd1 O10 C33 -29.6(8) . . . . ?
O8 Nd1 O10 C33 -172.5(7) . . . . ?
O5' Nd1 O10 C33 -57.0(7) . . . . ?
O6 Nd1 O10 C33 -23.5(7) . . . . ?
O8' Nd1 O10 C33 -163.8(10) . . . . ?
O13 Nd2 O11 N6 -108.6(6) . . . . ?
O17 Nd2 O11 N6 -179.9(5) . . . . ?
O20 Nd2 O11 N6 15.2(5) . . . . ?
O15 Nd2 O11 N6 104.2(6) . . . . ?
O18 Nd2 O11 N6 61.6(6) . . . . ?
O19 Nd2 O11 N6 -37.6(6) . . . . ?
O16 Nd2 O11 N6 178.2(6) . . . . ?
O11 Nd2 O13 N9 112.9(5) . . . . ?
O17 Nd2 O13 N9 -102.7(5) . . . . ?
O20 Nd2 O13 N9 41.5(6) . . . . ?
O15 Nd2 O13 N9 179.3(5) . . . . ?
O18 Nd2 O13 N9 -57.4(6) . . . . ?
O19 Nd2 O13 N9 -12.3(5) . . . . ?
O16 Nd2 O13 N9 -177.5(6) . . . . ?
O13 Nd2 O15 C55 1.7(8) . . . . ?
O11 Nd2 O15 C55 72.3(7) . . . . ?
O17 Nd2 O15 C55 -71.9(7) . . . . ?
O20 Nd2 O15 C55 147.1(7) . . . . ?
O18 Nd2 O15 C55 -138.5(7) . . . . ?
O19 Nd2 O15 C55 -160.8(6) . . . . ?
O16 Nd2 O15 C55 -1.6(7) . . . . ?
O13 Nd2 O16 C57 -178.9(7) . . . . ?
O11 Nd2 O16 C57 -82.5(7) . . . . ?
O17 Nd2 O16 C57 98.6(7) . . . . ?
O20 Nd2 O16 C57 -56.0(8) . . . . ?
O15 Nd2 O16 C57 -0.8(7) . . . . ?
O18 Nd2 O16 C57 48.6(7) . . . . ?
O19 Nd2 O16 C57 155.7(6) . . . . ?
O13 Nd2 O17 C60 158.9(8) . . . . ?
O11 Nd2 O17 C60 -125.9(8) . . . . ?
O20 Nd2 O17 C60 30.5(9) . . . . ?
O15 Nd2 O17 C60 -55.4(8) . . . . ?
O18 Nd2 O17 C60 12.1(8) . . . . ?
O19 Nd2 O17 C60 84.7(8) . . . . ?
O16 Nd2 O17 C60 -124.0(8) . . . . ?
O13 Nd2 O18 C62 -65.1(8) . . . . ?
O11 Nd2 O18 C62 128.6(7) . . . . ?
O17 Nd2 O18 C62 -16.9(7) . . . . ?
O20 Nd2 O18 C62 175.0(8) . . . . ?
O15 Nd2 O18 C62 84.1(7) . . . . ?
O19 Nd2 O18 C62 -110.6(7) . . . . ?
O16 Nd2 O18 C62 34.5(8) . . . . ?
O13 Nd2 O19 C65 156.0(6) . . . . ?
O11 Nd2 O19 C65 76.4(6) . . . . ?
O17 Nd2 O19 C65 -125.3(6) . . . . ?
O20 Nd2 O19 C65 22.1(6) . . . . ?
O15 Nd2 O19 C65 -34.3(7) . . . . ?
O18 Nd2 O19 C65 -56.2(6) . . . . ?
O16 Nd2 O19 C65 -178.5(5) . . . . ?
O13 Nd2 O20 C67 -77.7(6) . . . . ?
O11 Nd2 O20 C67 -157.9(6) . . . . ?
O17 Nd2 O20 C67 36.6(7) . . . . ?
O15 Nd2 O20 C67 125.1(6) . . . . ?
O18 Nd2 O20 C67 54.5(6) . . . . ?
O19 Nd2 O20 C67 -22.4(6) . . . . ?
O16 Nd2 O20 C67 176.1(6) . . . . ?
Nd1 O1 N1 C1 51.7(10) . . . . ?
Nd1 O1 N1 C2 -142.6(6) . . . . ?
Nd1 O1 N1 C2' -109.3(8) . . . . ?
Nd1 O3 N4 C13 -51.2(9) . . . . ?
Nd1 O3 N4 C14 120.1(5) . . . . ?
Nd2 O11 N6 C35 47.5(9) . . . . ?
Nd2 O11 N6 C36 -123.5(6) . . . . ?
Nd2 O13 N9 C47 -52.9(9) . . . . ?
Nd2 O13 N9 C48 119.1(6) . . . . ?
O1 N1 C1 N2 -178.6(6) . . . . ?
C2 N1 C1 N2 14.3(8) . . . . ?
C2' N1 C1 N2 -16.5(9) . . . . ?
O1 N1 C1 C8 1.6(11) . . . . ?
C2 N1 C1 C8 -165.5(7) . . . . ?
C2' N1 C1 C8 163.7(8) . . . . ?
O2 N2 C1 N1 -178.0(7) . . . . ?
C5 N2 C1 N1 12.7(8) . . . . ?
C5' N2 C1 N1 -11.2(9) . . . . ?
O2 N2 C1 C8 1.8(11) . . . . ?
C5 N2 C1 C8 -167.5(7) . . . . ?
C5' N2 C1 C8 168.5(8) . . . . ?
O1 N1 C2 C3 36.7(11) . . . . ?
C1 N1 C2 C3 -155.4(8) . . . . ?
C2' N1 C2 C3 -56.8(16) . . . . ?
O1 N1 C2 C4 -81.1(10) . . . . ?
C1 N1 C2 C4 86.7(9) . . . . ?
C2' N1 C2 C4 -175(2) . . . . ?
O1 N1 C2 C5 158.2(7) . . . . ?
C1 N1 C2 C5 -33.9(9) . . . . ?
C2' N1 C2 C5 64.8(15) . . . . ?
O2 N2 C5 C6 33.4(13) . . . . ?
C1 N2 C5 C6 -156.8(10) . . . . ?
C5' N2 C5 C6 -66(2) . . . . ?
O2 N2 C5 C7 -83.0(10) . . . . ?
C1 N2 C5 C7 86.8(9) . . . . ?
C5' N2 C5 C7 178(2) . . . . ?
O2 N2 C5 C2 157.7(7) . . . . ?
C1 N2 C5 C2 -32.5(9) . . . . ?
C5' N2 C5 C2 58.2(18) . . . . ?
N1 C2 C5 N2 36.3(8) . . . . ?
C3 C2 C5 N2 150.1(10) . . . . ?
C4 C2 C5 N2 -82.4(9) . . . . ?
N1 C2 C5 C6 151.1(10) . . . . ?
C3 C2 C5 C6 -95.1(14) . . . . ?
C4 C2 C5 C6 32.4(14) . . . . ?
N1 C2 C5 C7 -79.2(9) . . . . ?
C3 C2 C5 C7 34.6(13) . . . . ?
C4 C2 C5 C7 162.1(9) . . . . ?
O1 N1 C2' C3' -37.4(14) . . . . ?
C1 N1 C2' C3' 159.0(11) . . . . ?
C2 N1 C2' C3' 66.4(18) . . . . ?
O1 N1 C2' C5' -160.4(8) . . . . ?
C1 N1 C2' C5' 36.0(11) . . . . ?
C2 N1 C2' C5' -56.6(13) . . . . ?
O1 N1 C2' C4' 80.3(12) . . . . ?
C1 N1 C2' C4' -83.4(11) . . . . ?
C2 N1 C2' C4' -176(2) . . . . ?
O2 N2 C5' C6' -38.4(16) . . . . ?
C1 N2 C5' C6' 154.3(12) . . . . ?
C5 N2 C5' C6' 56(2) . . . . ?
O2 N2 C5' C7' 79.9(14) . . . . ?
C1 N2 C5' C7' -87.4(12) . . . . ?
C5 N2 C5' C7' 175(3) . . . . ?
O2 N2 C5' C2' -159.9(8) . . . . ?
C1 N2 C5' C2' 32.8(11) . . . . ?
C5 N2 C5' C2' -65.1(18) . . . . ?
N1 C2' C5' C6' -156.0(15) . . . . ?
C3' C2' C5' C6' 87(2) . . . . ?
C4' C2' C5' C6' -36.0(18) . . . . ?
N1 C2' C5' N2 -37.0(11) . . . . ?
C3' C2' C5' N2 -153.9(13) . . . . ?
C4' C2' C5' N2 82.9(12) . . . . ?
N1 C2' C5' C7' 82.4(12) . . . . ?
C3' C2' C5' C7' -34.5(18) . . . . ?
C4' C2' C5' C7' -157.7(12) . . . . ?
C9 N3 C8 C12 -1.3(9) . . . . ?
C9 N3 C8 C1 178.3(6) . . . . ?
N1 C1 C8 N3 17.0(10) . . . . ?
N2 C1 C8 N3 -162.8(6) . . . . ?
N1 C1 C8 C12 -163.4(7) . . . . ?
N2 C1 C8 C12 16.9(10) . . . . ?
C8 N3 C9 C10 1.9(10) . . . . ?
C8 N3 C9 C13 -177.2(6) . . . . ?
N3 C9 C10 C11 -1.0(11) . . . . ?
C13 C9 C10 C11 178.1(6) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C8 1.2(10) . . . . ?
N3 C8 C12 C11 -0.2(10) . . . . ?
C1 C8 C12 C11 -179.8(6) . . . . ?
O3 N4 C13 N5 179.1(6) . . . . ?
C14 N4 C13 N5 7.4(8) . . . . ?
O3 N4 C13 C9 -1.2(11) . . . . ?
C14 N4 C13 C9 -172.9(6) . . . . ?
O4 N5 C13 N4 179.7(6) . . . . ?
C17 N5 C13 N4 9.1(8) . . . . ?
O4 N5 C13 C9 0.0(11) . . . . ?
C17 N5 C13 C9 -170.6(6) . . . . ?
N3 C9 C13 N4 -17.8(10) . . . . ?
C10 C9 C13 N4 163.0(7) . . . . ?
N3 C9 C13 N5 161.9(6) . . . . ?
C10 C9 C13 N5 -17.3(10) . . . . ?
O3 N4 C14 C16 -71.9(7) . . . . ?
C13 N4 C14 C16 100.5(7) . . . . ?
O3 N4 C14 C15 47.9(8) . . . . ?
C13 N4 C14 C15 -139.6(7) . . . . ?
O3 N4 C14 C17 168.3(5) . . . . ?
C13 N4 C14 C17 -19.2(7) . . . . ?
O4 N5 C17 C19 48.9(9) . . . . ?
C13 N5 C17 C19 -139.9(7) . . . . ?
O4 N5 C17 C18 -70.7(8) . . . . ?
C13 N5 C17 C18 100.5(7) . . . . ?
O4 N5 C17 C14 168.6(6) . . . . ?
C13 N5 C17 C14 -20.2(7) . . . . ?
N4 C14 C17 N5 21.5(6) . . . . ?
C16 C14 C17 N5 -91.3(7) . . . . ?
C15 C14 C17 N5 138.0(6) . . . . ?
N4 C14 C17 C19 138.2(6) . . . . ?
C16 C14 C17 C19 25.4(9) . . . . ?
C15 C14 C17 C19 -105.4(8) . . . . ?
N4 C14 C17 C18 -93.2(7) . . . . ?
C16 C14 C17 C18 153.9(6) . . . . ?
C15 C14 C17 C18 23.2(9) . . . . ?
Nd1 O9 C31 C32 20.4(10) . . . . ?
Nd1 O9 C31 C30 -163.2(4) . . . . ?
F15 C30 C31 O9 -67.4(7) . . . . ?
F13 C30 C31 O9 51.9(8) . . . . ?
F14 C30 C31 O9 172.8(6) . . . . ?
F15 C30 C31 C32 109.5(7) . . . . ?
F13 C30 C31 C32 -131.3(7) . . . . ?
F14 C30 C31 C32 -10.4(9) . . . . ?
O9 C31 C32 C33 3.1(11) . . . . ?
C30 C31 C32 C33 -173.2(6) . . . . ?
Nd1 O10 C33 C32 -15.0(10) . . . . ?
Nd1 O10 C33 C34 167.9(5) . . . . ?
C31 C32 C33 O10 -5.7(11) . . . . ?
C31 C32 C33 C34 171.3(7) . . . . ?
O10 C33 C34 F18 -49.8(9) . . . . ?
C32 C33 C34 F18 132.7(7) . . . . ?
O10 C33 C34 F16 68.7(8) . . . . ?
C32 C33 C34 F16 -108.8(7) . . . . ?
O10 C33 C34 F17 -170.8(6) . . . . ?
C32 C33 C34 F17 11.7(10) . . . . ?
O11 N6 C35 N7 178.9(5) . . . . ?
C36 N6 C35 N7 -9.6(7) . . . . ?
O11 N6 C35 C42 -2.8(10) . . . . ?
C36 N6 C35 C42 168.7(6) . . . . ?
O12 N7 C35 N6 178.7(6) . . . . ?
C39 N7 C35 N6 -8.9(7) . . . . ?
O12 N7 C35 C42 0.3(10) . . . . ?
C39 N7 C35 C42 172.7(6) . . . . ?
O11 N6 C36 C37 -41.2(8) . . . . ?
C35 N6 C36 C37 146.5(6) . . . . ?
O11 N6 C36 C38 77.4(7) . . . . ?
C35 N6 C36 C38 -94.9(6) . . . . ?
O11 N6 C36 C39 -164.9(5) . . . . ?
C35 N6 C36 C39 22.8(7) . . . . ?
O12 N7 C39 C40 -42.5(8) . . . . ?
C35 N7 C39 C40 144.6(6) . . . . ?
O12 N7 C39 C41 76.1(8) . . . . ?
C35 N7 C39 C41 -96.8(7) . . . . ?
O12 N7 C39 C36 -164.9(6) . . . . ?
C35 N7 C39 C36 22.3(7) . . . . ?
C37 C36 C39 N7 -144.0(6) . . . . ?
N6 C36 C39 N7 -24.7(6) . . . . ?
C38 C36 C39 N7 86.7(7) . . . . ?
C37 C36 C39 C40 97.6(8) . . . . ?
N6 C36 C39 C40 -143.1(6) . . . . ?
C38 C36 C39 C40 -31.7(9) . . . . ?
C37 C36 C39 C41 -31.8(9) . . . . ?
N6 C36 C39 C41 87.5(7) . . . . ?
C38 C36 C39 C41 -161.1(6) . . . . ?
C43 N8 C42 C46 0.0(9) . . . . ?
C43 N8 C42 C35 -179.5(6) . . . . ?
N6 C35 C42 N8 26.7(9) . . . . ?
N7 C35 C42 N8 -155.2(6) . . . . ?
N6 C35 C42 C46 -152.8(7) . . . . ?
N7 C35 C42 C46 25.2(10) . . . . ?
C42 N8 C43 C44 1.3(10) . . . . ?
C42 N8 C43 C47 -179.2(6) . . . . ?
N8 C43 C44 C45 -1.4(11) . . . . ?
C47 C43 C44 C45 179.2(6) . . . . ?
C43 C44 C45 C46 0.1(11) . . . . ?
C44 C45 C46 C42 1.2(11) . . . . ?
N8 C42 C46 C45 -1.3(10) . . . . ?
C35 C42 C46 C45 178.3(6) . . . . ?
O13 N9 C47 N10 -179.1(6) . . . . ?
C48 N9 C47 N10 8.5(8) . . . . ?
O13 N9 C47 C43 3.9(11) . . . . ?
C48 N9 C47 C43 -168.4(7) . . . . ?
O14 N10 C47 N9 174.9(6) . . . . ?
C51 N10 C47 N9 2.8(8) . . . . ?
O14 N10 C47 C43 -8.0(11) . . . . ?
C51 N10 C47 C43 179.9(6) . . . . ?
N8 C43 C47 N9 -26.4(10) . . . . ?
C44 C43 C47 N9 153.2(7) . . . . ?
N8 C43 C47 N10 157.1(6) . . . . ?
C44 C43 C47 N10 -23.4(10) . . . . ?
O13 N9 C48 C50 49.9(9) . . . . ?
C47 N9 C48 C50 -137.1(7) . . . . ?
O13 N9 C48 C49 -68.8(8) . . . . ?
C47 N9 C48 C49 104.2(7) . . . . ?
O13 N9 C48 C51 171.6(5) . . . . ?
C47 N9 C48 C51 -15.3(8) . . . . ?
O14 N10 C51 C52 54.3(9) . . . . ?
C47 N10 C51 C52 -133.0(7) . . . . ?
O14 N10 C51 C53 -63.1(8) . . . . ?
C47 N10 C51 C53 109.6(7) . . . . ?
O14 N10 C51 C48 175.5(6) . . . . ?
C47 N10 C51 C48 -11.9(8) . . . . ?
N9 C48 C51 N10 14.8(7) . . . . ?
C50 C48 C51 N10 132.3(6) . . . . ?
C49 C48 C51 N10 -98.4(6) . . . . ?
N9 C48 C51 C52 131.0(7) . . . . ?
C50 C48 C51 C52 -111.4(8) . . . . ?
C49 C48 C51 C52 17.9(9) . . . . ?
N9 C48 C51 C53 -99.0(7) . . . . ?
C50 C48 C51 C53 18.6(9) . . . . ?
C49 C48 C51 C53 147.8(6) . . . . ?
Nd2 O15 C55 C56 2.8(14) . . . . ?
Nd2 O15 C55 C54 -176.9(5) . . . . ?
F19 C54 C55 O15 -48.3(12) . . . . ?
F20 C54 C55 O15 82.3(11) . . . . ?
F21 C54 C55 O15 -166.4(8) . . . . ?
F19 C54 C55 C56 131.9(10) . . . . ?
F20 C54 C55 C56 -97.4(12) . . . . ?
F21 C54 C55 C56 13.9(13) . . . . ?
O15 C55 C56 C57 -1.3(15) . . . . ?
C54 C55 C56 C57 178.4(8) . . . . ?
Nd2 O16 C57 C56 2.1(14) . . . . ?
Nd2 O16 C57 C58 -174.5(6) . . . . ?
C55 C56 C57 O16 -1.1(15) . . . . ?
C55 C56 C57 C58 175.4(9) . . . . ?
O16 C57 C58 F22 -149.5(8) . . . . ?
C56 C57 C58 F22 33.5(13) . . . . ?
O16 C57 C58 F24 -27.0(13) . . . . ?
C56 C57 C58 F24 155.9(9) . . . . ?
O16 C57 C58 F23 92.4(10) . . . . ?
C56 C57 C58 F23 -84.7(11) . . . . ?
Nd2 O17 C60 C61 -6.6(15) . . . . ?
Nd2 O17 C60 C59 173.3(6) . . . . ?
F26 C59 C60 O17 63.4(13) . . . . ?
F27 C59 C60 O17 -56.5(11) . . . . ?
F25 C59 C60 O17 -176.3(9) . . . . ?
F26 C59 C60 C61 -116.8(11) . . . . ?
F27 C59 C60 C61 123.4(10) . . . . ?
F25 C59 C60 C61 3.6(14) . . . . ?
O17 C60 C61 C62 -3.4(16) . . . . ?
C59 C60 C61 C62 176.8(9) . . . . ?
Nd2 O18 C62 C61 16.6(14) . . . . ?
Nd2 O18 C62 C63 -167.2(5) . . . . ?
C60 C61 C62 O18 -1.7(15) . . . . ?
C60 C61 C62 C63 -177.7(9) . . . . ?
O18 C62 C63 F28 177.0(8) . . . . ?
C61 C62 C63 F28 -6.4(13) . . . . ?
O18 C62 C63 F30 55.4(10) . . . . ?
C61 C62 C63 F30 -128.0(9) . . . . ?
O18 C62 C63 F29 -62.3(9) . . . . ?
C61 C62 C63 F29 114.3(9) . . . . ?
Nd2 O19 C65 C66 -16.3(12) . . . . ?
Nd2 O19 C65 C64 165.4(5) . . . . ?
F32 C64 C65 O19 -66.0(9) . . . . ?
F33 C64 C65 O19 54.5(9) . . . . ?
F31 C64 C65 O19 174.0(7) . . . . ?
F32 C64 C65 C66 115.6(8) . . . . ?
F33 C64 C65 C66 -123.9(8) . . . . ?
F31 C64 C65 C66 -4.4(12) . . . . ?
O19 C65 C66 C67 -3.2(13) . . . . ?
C64 C65 C66 C67 174.9(8) . . . . ?
Nd2 O20 C67 C66 17.2(12) . . . . ?
Nd2 O20 C67 C68 -163.6(5) . . . . ?
C65 C66 C67 O20 2.9(13) . . . . ?
C65 C66 C67 C68 -176.3(7) . . . . ?
O20 C67 C68 F35 60.6(9) . . . . ?
C66 C67 C68 F35 -120.1(8) . . . . ?
O20 C67 C68 F36 -58.1(9) . . . . ?
C66 C67 C68 F36 121.1(8) . . . . ?
O20 C67 C68 F34 -177.8(7) . . . . ?
C66 C67 C68 F34 1.4(11) . . . . ?
C69 C70 C71 C72 173.7(11) . . . . ?
C70 C71 C72 C73 -174.6(11) . . . . ?
C71 C72 C73 C74 171.1(12) . . . . ?
C72 C73 C74 C75 -168.9(12) . . . . ?
O1 Nd1 O5 C21 35.5(11) . . . . ?
O3 Nd1 O5 C21 -158.4(7) . . . . ?
O7 Nd1 O5 C21 -106.6(9) . . . . ?
O6' Nd1 O5 C21 -109.1(10) . . . . ?
O9 Nd1 O5 C21 84.6(9) . . . . ?
O7' Nd1 O5 C21 -1.7(6) . . . . ?
O8 Nd1 O5 C21 -51.7(11) . . . . ?
O5' Nd1 O5 C21 -179(100) . . . . ?
O6 Nd1 O5 C21 0.4(10) . . . . ?
O10 Nd1 O5 C21 158.8(10) . . . . ?
O8' Nd1 O5 C21 -49.8(10) . . . . ?
O1 Nd1 O6 C23 -156.1(10) . . . . ?
O3 Nd1 O6 C23 149.9(7) . . . . ?
O7 Nd1 O6 C23 68.2(10) . . . . ?
O6' Nd1 O6 C23 60.9(10) . . . . ?
O9 Nd1 O6 C23 -76.4(9) . . . . ?
O5 Nd1 O6 C23 -0.5(11) . . . . ?
O7' Nd1 O6 C23 18(6) . . . . ?
O8 Nd1 O6 C23 131.7(9) . . . . ?
O5' Nd1 O6 C23 -0.3(6) . . . . ?
O10 Nd1 O6 C23 -32.0(11) . . . . ?
O8' Nd1 O6 C23 128.8(12) . . . . ?
O1 Nd1 O7 C26 -42.0(10) . . . . ?
O3 Nd1 O7 C26 -113.5(9) . . . . ?
O6' Nd1 O7 C26 118(4) . . . . ?
O9 Nd1 O7 C26 118.9(8) . . . . ?
O5 Nd1 O7 C26 99.9(9) . . . . ?
O7' Nd1 O7 C26 40.6(10) . . . . ?
O8 Nd1 O7 C26 -28.9(9) . . . . ?
O5' Nd1 O7 C26 107.9(9) . . . . ?
O6 Nd1 O7 C26 36.2(9) . . . . ?
O10 Nd1 O7 C26 174.2(8) . . . . ?
O8' Nd1 O7 C26 -23.5(7) . . . . ?
O1 Nd1 O8 C28 -160.2(9) . . . . ?
O3 Nd1 O8 C28 110.0(9) . . . . ?
O7 Nd1 O8 C28 29.4(10) . . . . ?
O6' Nd1 O8 C28 25.3(7) . . . . ?
O9 Nd1 O8 C28 -123.2(8) . . . . ?
O5 Nd1 O8 C28 -28.3(10) . . . . ?
O7' Nd1 O8 C28 -73.6(8) . . . . ?
O5' Nd1 O8 C28 -20.8(10) . . . . ?
O6 Nd1 O8 C28 -79.1(9) . . . . ?
O10 Nd1 O8 C28 79.1(10) . . . . ?
O8' Nd1 O8 C28 -48(7) . . . . ?
Nd1 O5 C21 C22 -0.4(9) . . . . ?
Nd1 O5 C21 C20 179.6(9) . . . . ?
F3 C20 C21 O5 -167.1(8) . . . . ?
F1 C20 C21 O5 -43.7(8) . . . . ?
F2 C20 C21 O5 71.7(8) . . . . ?
F3 C20 C21 C22 12.9(8) . . . . ?
F1 C20 C21 C22 136.3(8) . . . . ?
F2 C20 C21 C22 -108.3(8) . . . . ?
O5 C21 C22 C23 0.03(16) . . . . ?
C20 C21 C22 C23 -179.99(8) . . . . ?
Nd1 O6 C23 C22 0.4(9) . . . . ?
Nd1 O6 C23 C24 -179.6(9) . . . . ?
C21 C22 C23 O6 -0.04(16) . . . . ?
C21 C22 C23 C24 -179.99(9) . . . . ?
O6 C23 C24 F6 43.5(7) . . . . ?
C22 C23 C24 F6 -136.5(7) . . . . ?
O6 C23 C24 F5 165.2(7) . . . . ?
C22 C23 C24 F5 -14.8(7) . . . . ?
O6 C23 C24 F4 -76.4(7) . . . . ?
C22 C23 C24 F4 103.6(7) . . . . ?
Nd1 O7 C26 C27 24.0(8) . . . . ?
Nd1 O7 C26 C25 -156.1(8) . . . . ?
F7 C25 C26 O7 42.9(7) . . . . ?
F9 C25 C26 O7 169.6(7) . . . . ?
F8 C25 C26 O7 -75.7(7) . . . . ?
F7 C25 C26 C27 -137.1(7) . . . . ?
F9 C25 C26 C27 -10.4(7) . . . . ?
F8 C25 C26 C27 104.3(7) . . . . ?
O7 C26 C27 C28 0.00(16) . . . . ?
C25 C26 C27 C28 -179.96(8) . . . . ?
Nd1 O8 C28 C27 -23.8(8) . . . . ?
Nd1 O8 C28 C29 156.2(8) . . . . ?
C26 C27 C28 O8 -0.02(15) . . . . ?
C26 C27 C28 C29 179.97(9) . . . . ?
O8 C28 C29 F12 -84.6(8) . . . . ?
C27 C28 C29 F12 95.4(8) . . . . ?
O8 C28 C29 F11 37.9(8) . . . . ?
C27 C28 C29 F11 -142.1(8) . . . . ?
O8 C28 C29 F10 155.2(8) . . . . ?
C27 C28 C29 F10 -24.8(8) . . . . ?
O1 Nd1 O5' C21' 118.7(13) . . . . ?
O3 Nd1 O5' C21' -83.2(12) . . . . ?
O7 Nd1 O5' C21' -26.6(11) . . . . ?
O6' Nd1 O5' C21' -28.1(14) . . . . ?
O9 Nd1 O5' C21' 159.9(13) . . . . ?
O5 Nd1 O5' C21' 79(4) . . . . ?
O7' Nd1 O5' C21' 76.2(13) . . . . ?
O8 Nd1 O5' C21' 22.2(14) . . . . ?
O6 Nd1 O5' C21' 78.1(11) . . . . ?
O10 Nd1 O5' C21' -124.6(13) . . . . ?
O8' Nd1 O5' C21' 24.9(15) . . . . ?
O1 Nd1 O6' C23' -118.3(14) . . . . ?
O3 Nd1 O6' C23' 168.0(13) . . . . ?
O7 Nd1 O6' C23' -141(5) . . . . ?
O9 Nd1 O6' C23' 39.3(15) . . . . ?
O5 Nd1 O6' C23' 19.6(11) . . . . ?
O7' Nd1 O6' C23' -38.3(14) . . . . ?
O8 Nd1 O6' C23' -109.7(12) . . . . ?
O5' Nd1 O6' C23' 27.9(14) . . . . ?
O6 Nd1 O6' C23' -42.2(14) . . . . ?
O10 Nd1 O6' C23' 94.9(13) . . . . ?
O8' Nd1 O6' C23' -104.5(13) . . . . ?
O1 Nd1 O7' C26' 70.9(15) . . . . ?
O3 Nd1 O7' C26' 8(2) . . . . ?
O7 Nd1 O7' C26' -65.2(16) . . . . ?
O6' Nd1 O7' C26' -72.3(16) . . . . ?
O9 Nd1 O7' C26' 149.6(16) . . . . ?
O5 Nd1 O7' C26' -134.2(18) . . . . ?
O8 Nd1 O7' C26' 0.5(12) . . . . ?
O5' Nd1 O7' C26' -133.7(15) . . . . ?
O6 Nd1 O7' C26' 65(6) . . . . ?
O10 Nd1 O7' C26' -160.5(12) . . . . ?
O8' Nd1 O7' C26' -1.8(17) . . . . ?
O1 Nd1 O8' C28' -86.1(12) . . . . ?
O3 Nd1 O8' C28' -173.9(12) . . . . ?
O7 Nd1 O8' C28' 107.3(13) . . . . ?
O6' Nd1 O8' C28' 102.6(13) . . . . ?
O9 Nd1 O8' C28' -41.9(15) . . . . ?
O5 Nd1 O8' C28' 46.7(13) . . . . ?
O7' Nd1 O8' C28' 1.5(15) . . . . ?
O8 Nd1 O8' C28' -152(9) . . . . ?
O5' Nd1 O8' C28' 53.7(15) . . . . ?
O6 Nd1 O8' C28' -4.3(9) . . . . ?
O10 Nd1 O8' C28' 147.4(8) . . . . ?
Nd1 O5' C21' C22' 23.3(12) . . . . ?
Nd1 O5' C21' C20' -156.7(11) . . . . ?
F3' C20' C21' O5' -150.7(8) . . . . ?
F1' C20' C21' O5' -30.5(9) . . . . ?
F2' C20' C21' O5' 89.8(12) . . . . ?
F3' C20' C21' C22' 29.3(8) . . . . ?
F1' C20' C21' C22' 149.5(9) . . . . ?
F2' C20' C21' C22' -90.2(12) . . . . ?
O5' C21' C22' C23' -0.01(16) . . . . ?
C20' C21' C22' C23' -179.99(8) . . . . ?
Nd1 O6' C23' C22' -23.5(12) . . . . ?
Nd1 O6' C23' C24' 156.5(12) . . . . ?
C21' C22' C23' O6' -0.01(16) . . . . ?
C21' C22' C23' C24' -179.98(10) . . . . ?
O6' C23' C24' F5' 165.5(9) . . . . ?
C22' C23' C24' F5' -14.5(9) . . . . ?
O6' C23' C24' F6' 44.9(9) . . . . ?
C22' C23' C24' F6' -135.2(9) . . . . ?
O6' C23' C24' F4' -74.5(9) . . . . ?
C22' C23' C24' F4' 105.5(9) . . . . ?
Nd1 O7' C26' C27' 1.5(15) . . . . ?
Nd1 O7' C26' C25' -178.5(14) . . . . ?
F8' C25' C26' O7' -47.0(9) . . . . ?
F7' C25' C26' O7' -169.1(10) . . . . ?
F9' C25' C26' O7' 72.5(9) . . . . ?
F8' C25' C26' C27' 133.0(9) . . . . ?
F7' C25' C26' C27' 10.9(10) . . . . ?
F9' C25' C26' C27' -107.4(9) . . . . ?
O7' C26' C27' C28' 0.01(15) . . . . ?
C25' C26' C27' C28' 179.99(8) . . . . ?
Nd1 O8' C28' C27' -1.3(12) . . . . ?
Nd1 O8' C28' C29' 178.7(12) . . . . ?
C26' C27' C28' O8' 0.00(17) . . . . ?
C26' C27' C28' C29' 180.00(9) . . . . ?
O8' C28' C29' F11' 71.1(11) . . . . ?
C27' C28' C29' F11' -108.9(11) . . . . ?
O8' C28' C29' F12' -48.9(11) . . . . ?
C27' C28' C29' F12' 131.1(11) . . . . ?
O8' C28' C29' F10' -169.0(11) . . . . ?
C27' C28' C29' F10' 11.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_n141011a
_database_code_depnum_ccdc_archive 'CCDC 1035068'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H76 F36 N10 O20 Sm2'
_chemical_formula_weight         2422.16

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2813(15)
_cell_length_b                   12.8859(16)
_cell_length_c                   31.337(4)
_cell_angle_alpha                89.214(2)
_cell_angle_beta                 80.045(2)
_cell_angle_gamma                75.205(2)
_cell_volume                     4720.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_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    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7901
_exptl_absorpt_correction_T_max  0.8205
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26536
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16533
_reflns_number_gt                13361
_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)+(0.0339P)²+28.9193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16533
_refine_ls_number_parameters     1408
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.119
_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
Sm1 Sm 0.32806(3) 0.79042(3) 0.398532(11) 0.02514(10) Uani 1 1 d D . .
Sm2 Sm 0.76156(3) 0.32937(3) 0.159099(11) 0.02561(11) Uani 1 1 d . . .
F13 F -0.0583(4) 0.8430(4) 0.3441(2) 0.0646(15) Uani 1 1 d . . .
F14 F -0.1048(4) 1.0143(4) 0.35385(17) 0.0574(14) Uani 1 1 d . . .
F15 F -0.0910(4) 0.9117(4) 0.40776(17) 0.0619(15) Uani 1 1 d . . .
F16 F 0.2008(4) 1.1479(4) 0.29137(19) 0.0628(15) Uani 1 1 d . . .
F17 F 0.3547(5) 1.1093(4) 0.31681(17) 0.0656(16) Uani 1 1 d . . .
F18 F 0.3399(5) 1.0205(4) 0.26270(15) 0.0608(15) Uani 1 1 d . . .
F19 F 0.5805(5) 0.3519(6) 0.02751(16) 0.0793(19) Uani 1 1 d . . .
F20 F 0.4091(5) 0.3534(5) 0.05632(17) 0.0735(18) Uani 1 1 d . . .
F21 F 0.4729(5) 0.4907(5) 0.06266(18) 0.0728(17) Uani 1 1 d . . .
F22 F 0.3783(6) 0.1436(6) 0.1764(2) 0.091(2) Uani 1 1 d . . .
F23 F 0.5315(5) 0.0707(4) 0.1997(2) 0.080(2) Uani 1 1 d . . .
F24 F 0.4144(4) 0.2085(4) 0.23235(16) 0.0562(14) Uani 1 1 d . . .
F25 F 0.8310(5) -0.0437(4) 0.10466(19) 0.0660(15) Uani 1 1 d . . .
F26 F 0.7368(6) 0.0327(5) 0.05629(19) 0.0770(18) Uani 1 1 d . . .
F27 F 0.9161(7) -0.0374(5) 0.0403(2) 0.115(3) Uani 1 1 d . . .
F28 F 1.1292(6) 0.3171(6) 0.0624(3) 0.119(3) Uani 1 1 d . . .
F29 F 1.1213(5) 0.2213(4) 0.00907(17) 0.0664(16) Uani 1 1 d . . .
F30 F 1.0171(7) 0.3811(6) 0.0196(3) 0.153(5) Uani 1 1 d . . .
F31 F 0.9368(10) 0.0208(6) 0.2536(3) 0.164(5) Uani 1 1 d . . .
F32 F 1.1025(9) 0.0064(5) 0.2260(4) 0.160(5) Uani 1 1 d . . .
F33 F 0.9942(6) -0.0356(4) 0.1900(2) 0.084(2) Uani 1 1 d . . .
F34 F 1.1733(5) 0.3694(6) 0.1696(3) 0.104(3) Uani 1 1 d . . .
F35 F 1.1393(6) 0.3602(6) 0.2377(3) 0.100(2) Uani 1 1 d . . .
F36 F 1.0439(4) 0.4902(4) 0.2088(2) 0.0705(17) Uani 1 1 d . . .
O1 O 0.4964(4) 0.7102(5) 0.34769(16) 0.0416(14) Uani 1 1 d . A .
O2 O 0.5524(5) 0.7748(5) 0.20210(17) 0.0543(17) Uani 1 1 d . A .
O3 O 0.2756(4) 0.6264(4) 0.39192(15) 0.0279(11) Uani 1 1 d . B .
O4 O 0.0172(5) 0.5875(5) 0.30570(18) 0.0466(14) Uani 1 1 d . B .
O9 O 0.1370(4) 0.8364(4) 0.38096(14) 0.0267(10) Uani 1 1 d . B .
O10 O 0.3233(4) 0.9147(4) 0.34112(14) 0.0265(10) Uani 1 1 d . B .
O11 O 0.7442(4) 0.5137(4) 0.14720(15) 0.0290(11) Uani 1 1 d . . .
O12 O 0.4146(5) 0.7481(5) 0.11797(19) 0.0510(15) Uani 1 1 d . . .
O13 O 0.7169(4) 0.3646(4) 0.23553(14) 0.0264(10) Uani 1 1 d . . .
O14 O 0.3559(4) 0.4220(4) 0.31948(16) 0.0372(12) Uani 1 1 d . . .
O15 O 0.6254(4) 0.3806(4) 0.11086(15) 0.0314(11) Uani 1 1 d . . .
O16 O 0.6024(4) 0.2568(4) 0.18487(15) 0.0314(11) Uani 1 1 d . . .
O17 O 0.7810(4) 0.1753(4) 0.11284(16) 0.0342(12) Uani 1 1 d . . .
O18 O 0.9081(4) 0.3238(4) 0.09750(16) 0.0371(13) Uani 1 1 d . . .
O19 O 0.8729(4) 0.1716(4) 0.18759(16) 0.0350(12) Uani 1 1 d . . .
O20 O 0.9196(4) 0.3735(4) 0.18352(16) 0.0322(11) Uani 1 1 d . . .
N1 N 0.5395(5) 0.7297(5) 0.30930(18) 0.0316(14) Uani 1 1 d D . .
N2 N 0.5663(5) 0.7617(5) 0.24102(18) 0.0333(14) Uani 1 1 d D . .
N3 N 0.1934(5) 0.6009(4) 0.37722(19) 0.0258(13) Uani 1 1 d . . .
N4 N 0.0711(5) 0.5821(5) 0.3373(2) 0.0328(14) Uani 1 1 d . . .
N5 N 0.3208(5) 0.6894(4) 0.30517(18) 0.0261(13) Uani 1 1 d . A .
N6 N 0.6324(5) 0.3653(4) 0.26688(17) 0.0254(13) Uani 1 1 d . . .
N7 N 0.4640(5) 0.3926(5) 0.30701(18) 0.0299(13) Uani 1 1 d . . .
N8 N 0.6734(5) 0.5875(5) 0.12964(18) 0.0280(13) Uani 1 1 d . . .
N9 N 0.5192(5) 0.6958(5) 0.1147(2) 0.0355(15) Uani 1 1 d . . .
N10 N 0.5356(5) 0.5131(5) 0.20390(18) 0.0263(13) Uani 1 1 d . . .
C2 C 0.6656(8) 0.7116(9) 0.2946(4) 0.035(3) Uani 0.515(7) 1 d PD A 1
C5 C 0.6679(10) 0.7839(10) 0.2559(4) 0.037(4) Uani 0.515(7) 1 d PD A 1
C3 C 0.714(2) 0.7433(13) 0.3321(6) 0.040(3) Uani 0.515(7) 1 d PDU A 1
H3A H 0.6784 0.8192 0.3402 0.059 Uiso 0.515(7) 1 calc PR A 1
H3B H 0.7968 0.7322 0.3237 0.059 Uiso 0.515(7) 1 calc PR A 1
H3C H 0.6979 0.6991 0.3569 0.059 Uiso 0.515(7) 1 calc PR A 1
C4 C 0.7267(12) 0.5955(9) 0.2825(5) 0.038(3) Uani 0.515(7) 1 d PD A 1
H4A H 0.7241 0.5526 0.3085 0.058 Uiso 0.515(7) 1 calc PR A 1
H4B H 0.8065 0.5902 0.2695 0.058 Uiso 0.515(7) 1 calc PR A 1
H4C H 0.6889 0.5684 0.2616 0.058 Uiso 0.515(7) 1 calc PR A 1
C6 C 0.6428(12) 0.9016(10) 0.2682(5) 0.043(3) Uani 0.515(7) 1 d PD A 1
H6A H 0.6261 0.9447 0.2430 0.064 Uiso 0.515(7) 1 calc PR A 1
H6B H 0.7094 0.9159 0.2779 0.064 Uiso 0.515(7) 1 calc PR A 1
H6C H 0.5765 0.9205 0.2917 0.064 Uiso 0.515(7) 1 calc PR A 1
C7 C 0.768(2) 0.7589(17) 0.2191(7) 0.057(5) Uani 0.515(7) 1 d PD A 1
H7A H 0.7794 0.6861 0.2074 0.086 Uiso 0.515(7) 1 calc PR A 1
H7B H 0.8375 0.7639 0.2297 0.086 Uiso 0.515(7) 1 calc PR A 1
H7C H 0.7539 0.8106 0.1962 0.086 Uiso 0.515(7) 1 calc PR A 1
C2' C 0.6464(9) 0.7698(10) 0.3024(4) 0.035(3) Uani 0.485(7) 1 d PD A 2
C5' C 0.6816(9) 0.7392(11) 0.2543(5) 0.037(4) Uani 0.485(7) 1 d PD A 2
C3' C 0.722(2) 0.7157(12) 0.3338(7) 0.040(3) Uani 0.485(7) 1 d PDU A 2
H3'1 H 0.6857 0.7409 0.3635 0.059 Uiso 0.485(7) 1 calc PR A 2
H3'2 H 0.7963 0.7334 0.3270 0.059 Uiso 0.485(7) 1 calc PR A 2
H3'3 H 0.7342 0.6377 0.3313 0.059 Uiso 0.485(7) 1 calc PR A 2
C4' C 0.6192(12) 0.8900(9) 0.3120(6) 0.038(3) Uani 0.485(7) 1 d PD A 2
H4'1 H 0.5888 0.9291 0.2878 0.058 Uiso 0.485(7) 1 calc PR A 2
H4'2 H 0.6891 0.9095 0.3158 0.058 Uiso 0.485(7) 1 calc PR A 2
H4'3 H 0.5621 0.9089 0.3386 0.058 Uiso 0.485(7) 1 calc PR A 2
C6' C 0.7493(13) 0.6226(10) 0.2444(6) 0.043(3) Uani 0.485(7) 1 d PD A 2
H6'1 H 0.7071 0.5749 0.2602 0.064 Uiso 0.485(7) 1 calc PR A 2
H6'2 H 0.8240 0.6112 0.2533 0.064 Uiso 0.485(7) 1 calc PR A 2
H6'3 H 0.7603 0.6070 0.2132 0.064 Uiso 0.485(7) 1 calc PR A 2
C7' C 0.752(3) 0.8070(13) 0.2289(8) 0.057(5) Uani 0.485(7) 1 d PD A 2
H7'1 H 0.7708 0.7833 0.1983 0.086 Uiso 0.485(7) 1 calc PR A 2
H7'2 H 0.8234 0.7991 0.2403 0.086 Uiso 0.485(7) 1 calc PR A 2
H7'3 H 0.7089 0.8825 0.2315 0.086 Uiso 0.485(7) 1 calc PR A 2
C1 C 0.4880(6) 0.7425(5) 0.2747(2) 0.0257(15) Uani 1 1 d . A .
C8 C 0.3725(6) 0.7371(5) 0.2723(2) 0.0251(15) Uani 1 1 d . . .
C9 C 0.2140(6) 0.6812(5) 0.3037(2) 0.0277(15) Uani 1 1 d . . .
C10 C 0.1556(6) 0.7239(6) 0.2709(2) 0.0330(17) Uani 1 1 d . A .
H10 H 0.0800 0.7181 0.2710 0.040 Uiso 1 1 calc R . .
C11 C 0.2090(6) 0.7747(6) 0.2382(2) 0.0342(17) Uani 1 1 d . . .
H11 H 0.1699 0.8056 0.2156 0.041 Uiso 1 1 calc R A .
C12 C 0.3190(6) 0.7811(6) 0.2381(2) 0.0312(16) Uani 1 1 d . A .
H12A H 0.3575 0.8146 0.2153 0.037 Uiso 1 1 calc R . .
C13 C 0.1622(6) 0.6238(5) 0.3387(2) 0.0253(15) Uani 1 1 d . A .
C14 C 0.1127(6) 0.5506(6) 0.4071(2) 0.0339(17) Uani 1 1 d . B .
C15 C 0.0396(7) 0.6415(7) 0.4385(2) 0.0408(19) Uani 1 1 d . . .
H15A H 0.0892 0.6695 0.4542 0.061 Uiso 1 1 calc R B .
H15B H -0.0149 0.6141 0.4593 0.061 Uiso 1 1 calc R . .
H15C H -0.0022 0.6992 0.4223 0.061 Uiso 1 1 calc R . .
C16 C 0.1819(7) 0.4627(7) 0.4312(3) 0.052(2) Uani 1 1 d . . .
H16A H 0.2386 0.4119 0.4104 0.079 Uiso 1 1 calc R B .
H16B H 0.1309 0.4248 0.4487 0.079 Uiso 1 1 calc R . .
H16C H 0.2212 0.4943 0.4503 0.079 Uiso 1 1 calc R . .
C17 C 0.0477(6) 0.5134(6) 0.3746(3) 0.0361(18) Uani 1 1 d . B .
C18 C 0.0979(7) 0.3970(7) 0.3580(3) 0.049(2) Uani 1 1 d . . .
H18A H 0.0635 0.3843 0.3332 0.073 Uiso 1 1 calc R B .
H18B H 0.0814 0.3485 0.3811 0.073 Uiso 1 1 calc R . .
H18C H 0.1808 0.3837 0.3489 0.073 Uiso 1 1 calc R . .
C19 C -0.0803(6) 0.5340(7) 0.3898(3) 0.044(2) Uani 1 1 d . . .
H19A H -0.1134 0.6107 0.3968 0.066 Uiso 1 1 calc R B .
H19B H -0.0950 0.4927 0.4157 0.066 Uiso 1 1 calc R . .
H19C H -0.1151 0.5118 0.3668 0.066 Uiso 1 1 calc R . .
C30 C -0.0432(7) 0.9221(7) 0.3673(3) 0.043(2) Uani 1 1 d . B .
C31 C 0.0833(6) 0.9167(6) 0.3635(2) 0.0279(16) Uani 1 1 d . . .
C32 C 0.1264(6) 0.9932(6) 0.3398(2) 0.0302(16) Uani 1 1 d . B .
H32 H 0.0746 1.0528 0.3299 0.036 Uiso 1 1 calc R . .
C33 C 0.2431(6) 0.9856(5) 0.3301(2) 0.0262(15) Uani 1 1 d . . .
C34 C 0.2843(7) 1.0669(6) 0.3003(2) 0.0342(17) Uani 1 1 d . B .
C35 C 0.5221(6) 0.4106(5) 0.2673(2) 0.0256(15) Uani 1 1 d . . .
C36 C 0.5421(6) 0.3471(6) 0.3378(2) 0.0326(17) Uani 1 1 d . . .
C37 C 0.5498(8) 0.4406(7) 0.3652(3) 0.055(3) Uani 1 1 d . . .
H37A H 0.5823 0.4907 0.3465 0.082 Uiso 1 1 calc R . .
H37B H 0.5988 0.4135 0.3866 0.082 Uiso 1 1 calc R . .
H37C H 0.4731 0.4778 0.3802 0.082 Uiso 1 1 calc R . .
C38 C 0.4974(7) 0.2672(7) 0.3667(2) 0.048(2) Uani 1 1 d . . .
H38A H 0.4326 0.3055 0.3884 0.072 Uiso 1 1 calc R . .
H38B H 0.5581 0.2259 0.3814 0.072 Uiso 1 1 calc R . .
H38C H 0.4723 0.2183 0.3492 0.072 Uiso 1 1 calc R . .
C39 C 0.6545(7) 0.2969(6) 0.3050(2) 0.0324(17) Uani 1 1 d . . .
C40 C 0.6620(7) 0.1829(6) 0.2897(2) 0.0389(19) Uani 1 1 d . . .
H40A H 0.5897 0.1806 0.2811 0.058 Uiso 1 1 calc R . .
H40B H 0.6769 0.1335 0.3133 0.058 Uiso 1 1 calc R . .
H40C H 0.7244 0.1614 0.2648 0.058 Uiso 1 1 calc R . .
C41 C 0.7646(7) 0.3033(7) 0.3189(3) 0.043(2) Uani 1 1 d . . .
H41A H 0.8295 0.2707 0.2961 0.064 Uiso 1 1 calc R . .
H41B H 0.7728 0.2646 0.3458 0.064 Uiso 1 1 calc R . .
H41C H 0.7629 0.3787 0.3238 0.064 Uiso 1 1 calc R . .
C42 C 0.4684(6) 0.4682(5) 0.2328(2) 0.0249(15) Uani 1 1 d . . .
C43 C 0.4887(6) 0.5641(6) 0.1714(2) 0.0283(16) Uani 1 1 d . . .
C44 C 0.3768(6) 0.5710(6) 0.1664(2) 0.0320(16) Uani 1 1 d . . .
H44 H 0.3468 0.6067 0.1427 0.038 Uiso 1 1 calc R . .
C45 C 0.3116(6) 0.5251(6) 0.1966(2) 0.0343(17) Uani 1 1 d . . .
H45 H 0.2346 0.5293 0.1941 0.041 Uiso 1 1 calc R . .
C46 C 0.3560(6) 0.4728(6) 0.2307(2) 0.0306(16) Uani 1 1 d . . .
H46 H 0.3110 0.4408 0.2520 0.037 Uiso 1 1 calc R . .
C47 C 0.5601(6) 0.6143(6) 0.1399(2) 0.0290(16) Uani 1 1 d . . .
C48 C 0.7181(7) 0.6424(6) 0.0907(2) 0.0359(18) Uani 1 1 d . . .
C49 C 0.7566(8) 0.5569(8) 0.0539(3) 0.052(2) Uani 1 1 d . . .
H49A H 0.8108 0.4940 0.0628 0.079 Uiso 1 1 calc R . .
H49B H 0.7938 0.5863 0.0280 0.079 Uiso 1 1 calc R . .
H49C H 0.6900 0.5358 0.0474 0.079 Uiso 1 1 calc R . .
C50 C 0.8203(7) 0.6792(8) 0.0994(3) 0.051(2) Uani 1 1 d . . .
H50A H 0.7971 0.7283 0.1248 0.077 Uiso 1 1 calc R . .
H50B H 0.8493 0.7163 0.0742 0.077 Uiso 1 1 calc R . .
H50C H 0.8806 0.6167 0.1048 0.077 Uiso 1 1 calc R . .
C51 C 0.6104(7) 0.7341(7) 0.0857(2) 0.043(2) Uani 1 1 d . . .
C52 C 0.5826(8) 0.7414(9) 0.0401(3) 0.063(3) Uani 1 1 d . . .
H52A H 0.5712 0.6728 0.0313 0.095 Uiso 1 1 calc R . .
H52B H 0.6460 0.7578 0.0199 0.095 Uiso 1 1 calc R . .
H52C H 0.5126 0.7985 0.0396 0.095 Uiso 1 1 calc R . .
C53 C 0.6085(8) 0.8429(7) 0.1028(3) 0.057(2) Uani 1 1 d . . .
H53A H 0.5325 0.8915 0.1034 0.086 Uiso 1 1 calc R . .
H53B H 0.6658 0.8714 0.0839 0.086 Uiso 1 1 calc R . .
H53C H 0.6260 0.8368 0.1322 0.086 Uiso 1 1 calc R . .
C54 C 0.5015(8) 0.3835(9) 0.0623(3) 0.052(2) Uani 1 1 d . . .
C55 C 0.5449(6) 0.3417(7) 0.1036(2) 0.0370(18) Uani 1 1 d . . .
C56 C 0.4967(7) 0.2710(7) 0.1281(2) 0.041(2) Uani 1 1 d . . .
H56 H 0.4404 0.2447 0.1176 0.049 Uiso 1 1 calc R . .
C57 C 0.5260(6) 0.2365(6) 0.1671(2) 0.0339(18) Uani 1 1 d . . .
C58 C 0.4613(8) 0.1639(8) 0.1935(3) 0.049(2) Uani 1 1 d . . .
C59 C 0.8354(9) 0.0186(8) 0.0707(3) 0.055(3) Uani 1 1 d . . .
C60 C 0.8567(6) 0.1254(6) 0.0828(2) 0.0367(18) Uani 1 1 d . . .
C61 C 0.9450(8) 0.1586(7) 0.0595(3) 0.049(2) Uani 1 1 d . . .
H61 H 0.9954 0.1132 0.0369 0.059 Uiso 1 1 calc R . .
C62 C 0.9625(7) 0.2571(7) 0.0681(3) 0.042(2) Uani 1 1 d . . .
C63 C 1.0581(10) 0.2950(8) 0.0389(4) 0.069(3) Uani 1 1 d . . .
C64 C 0.9960(10) 0.0340(8) 0.2175(4) 0.065(3) Uani 1 1 d . . .
C65 C 0.9609(8) 0.1508(7) 0.2036(3) 0.044(2) Uani 1 1 d . . .
C66 C 1.0289(8) 0.2160(7) 0.2101(3) 0.054(2) Uani 1 1 d . . .
H66 H 1.0952 0.1875 0.2225 0.065 Uiso 1 1 calc R . .
C67 C 1.0029(7) 0.3235(7) 0.1988(3) 0.0410(19) Uani 1 1 d . . .
C68 C 1.0894(8) 0.3863(9) 0.2046(4) 0.064(3) Uani 1 1 d . . .
C20 C 0.1635(8) 1.1361(7) 0.4621(3) 0.049(3) Uani 0.617(3) 1 d PD B 1
C21 C 0.2644(6) 1.0449(5) 0.4441(2) 0.035(2) Uani 0.617(3) 1 d PD B 1
C22 C 0.3759(6) 1.0501(8) 0.4430(2) 0.043(3) Uani 0.617(3) 1 d PD B 1
H22 H 0.3877 1.1139 0.4541 0.052 Uiso 0.617(3) 1 calc PR B 1
C23 C 0.4729(6) 0.9678(6) 0.4267(2) 0.041(3) Uani 0.617(3) 1 d PD B 1
C24 C 0.5914(7) 0.9844(8) 0.4275(3) 0.082(8) Uani 0.617(3) 1 d PD B 1
C25 C 0.1988(7) 0.7769(6) 0.5458(3) 0.038(4) Uani 0.617(3) 1 d PDU B 1
C26 C 0.2868(6) 0.7433(4) 0.5047(2) 0.036(2) Uani 0.617(3) 1 d PD B 1
C27 C 0.3994(6) 0.6935(5) 0.5076(3) 0.040(3) Uani 0.617(3) 1 d PD B 1
H27 H 0.4198 0.6811 0.5355 0.048 Uiso 0.617(3) 1 calc PR B 1
C28 C 0.4844(5) 0.6606(5) 0.4708(2) 0.030(2) Uani 0.617(3) 1 d PD B 1
C29 C 0.6045(7) 0.6069(7) 0.4782(3) 0.038(2) Uani 0.617(3) 1 d PD B 1
F1 F 0.1169(9) 1.1864(8) 0.4304(4) 0.072(3) Uani 0.617(3) 1 d PD B 1
F2 F 0.1930(8) 1.2097(7) 0.4822(4) 0.099(3) Uani 0.617(3) 1 d PD B 1
F3 F 0.0864(7) 1.1073(7) 0.4874(3) 0.083(3) Uani 0.617(3) 1 d PD B 1
F4 F 0.6357(8) 1.0044(8) 0.3879(3) 0.083(3) Uani 0.617(3) 1 d PD B 1
F5 F 0.6576(7) 0.8980(6) 0.4407(3) 0.088(3) Uani 0.617(3) 1 d PD B 1
F6 F 0.5820(9) 1.0664(6) 0.4534(3) 0.089(3) Uani 0.617(3) 1 d PD B 1
F7 F 0.1386(9) 0.7018(7) 0.5489(3) 0.079(3) Uani 0.617(3) 1 d PD B 1
F8 F 0.2482(9) 0.7679(9) 0.5795(3) 0.133(5) Uani 0.617(3) 1 d PD B 1
F9 F 0.1299(7) 0.8683(6) 0.5449(3) 0.084(3) Uani 0.617(3) 1 d PD B 1
F10 F 0.6686(8) 0.6687(9) 0.4765(4) 0.138(6) Uani 0.617(3) 1 d PD B 1
F11 F 0.5993(8) 0.5663(10) 0.5165(3) 0.096(4) Uani 0.617(3) 1 d PD B 1
F12 F 0.6546(11) 0.5271(8) 0.4519(4) 0.073(2) Uani 0.617(3) 1 d PD B 1
O5 O 0.2368(9) 0.9680(6) 0.4309(3) 0.0293(19) Uani 0.617(3) 1 d PD B 1
O6 O 0.4728(7) 0.8795(7) 0.4109(3) 0.039(3) Uani 0.617(3) 1 d PD B 1
O7 O 0.2463(9) 0.7651(8) 0.4714(2) 0.027(3) Uani 0.617(3) 1 d PD B 1
O8 O 0.4719(8) 0.6707(7) 0.4322(3) 0.0308(16) Uani 0.617(3) 1 d PD B 1
C20' C 0.1466(11) 1.1318(9) 0.4686(6) 0.049(3) Uani 0.383(3) 1 d PD B 2
C21' C 0.1798(7) 1.0094(7) 0.4668(4) 0.035(2) Uani 0.383(3) 1 d PD B 2
C22' C 0.1722(7) 0.9516(9) 0.5044(5) 0.043(3) Uani 0.383(3) 1 d PD B 2
H22' H 0.1458 0.9905 0.5313 0.052 Uiso 0.383(3) 1 calc PR B 2
C23' C 0.2011(8) 0.8403(9) 0.5049(4) 0.041(3) Uani 0.383(3) 1 d PD B 2
C24' C 0.1916(10) 0.7799(9) 0.5468(4) 0.082(8) Uani 0.383(3) 1 d PD B 2
C25' C 0.5750(10) 0.9903(9) 0.4359(4) 0.038(4) Uani 0.383(3) 1 d PDU B 2
C26' C 0.5320(8) 0.8900(8) 0.4355(3) 0.036(2) Uani 0.383(3) 1 d PD B 2
C27' C 0.5876(11) 0.7952(8) 0.4525(3) 0.040(3) Uani 0.383(3) 1 d PD B 2
H27' H 0.6537 0.7944 0.4645 0.048 Uiso 0.383(3) 1 calc PR B 2
C28' C 0.5509(9) 0.7006(8) 0.4528(3) 0.030(2) Uani 0.383(3) 1 d PD B 2
C29' C 0.6199(11) 0.6013(9) 0.4725(4) 0.038(2) Uani 0.383(3) 1 d PD B 2
F1' F 0.1058(15) 1.1659(14) 0.4334(5) 0.072(3) Uani 0.383(3) 1 d PD B 2
F2' F 0.2373(11) 1.1660(10) 0.4707(6) 0.099(3) Uani 0.383(3) 1 d PD B 2
F3' F 0.0680(13) 1.1653(10) 0.5030(5) 0.083(3) Uani 0.383(3) 1 d PD B 2
F4' F 0.2965(9) 0.7400(10) 0.5548(5) 0.083(3) Uani 0.383(3) 1 d PD B 2
F5' F 0.1436(12) 0.7016(10) 0.5429(6) 0.088(3) Uani 0.383(3) 1 d PD B 2
F6' F 0.1316(12) 0.8468(11) 0.5786(4) 0.089(3) Uani 0.383(3) 1 d PD B 2
F7' F 0.6466(10) 0.9818(11) 0.4625(4) 0.079(3) Uani 0.383(3) 1 d PD B 2
F8' F 0.4904(13) 1.0744(10) 0.4466(5) 0.133(5) Uani 0.383(3) 1 d PD B 2
F9' F 0.6284(14) 1.0024(13) 0.3966(4) 0.084(3) Uani 0.383(3) 1 d PD B 2
F10' F 0.5559(12) 0.5820(15) 0.5085(6) 0.138(6) Uani 0.383(3) 1 d PD B 2
F11' F 0.7135(10) 0.6196(17) 0.4816(5) 0.096(4) Uani 0.383(3) 1 d PD B 2
F12' F 0.645(2) 0.5192(11) 0.4455(7) 0.073(2) Uani 0.383(3) 1 d PD B 2
O5' O 0.2135(14) 0.9640(11) 0.4307(5) 0.0293(19) Uani 0.383(3) 1 d PD B 2
O7' O 0.4456(11) 0.9007(12) 0.4191(4) 0.027(3) Uani 0.383(3) 1 d PD B 2
O6' O 0.2363(15) 0.7805(17) 0.4726(3) 0.039(3) Uani 0.383(3) 1 d PD B 2
O8' O 0.4672(11) 0.6809(13) 0.4391(5) 0.0308(16) Uani 0.383(3) 1 d PD B 2
C69 C 0.3401(13) 1.0789(13) 0.0621(6) 0.136(3) Uani 1 1 d U . .
H69A H 0.4170 1.0399 0.0663 0.203 Uiso 1 1 calc R . .
H69B H 0.3261 1.1547 0.0707 0.203 Uiso 1 1 calc R . .
H69C H 0.3338 1.0732 0.0315 0.203 Uiso 1 1 calc R . .
C70 C 0.2476(14) 1.0283(13) 0.0913(6) 0.133(2) Uani 1 1 d U . .
H70A H 0.2715 1.0086 0.1195 0.160 Uiso 1 1 calc R . .
H70B H 0.1728 1.0823 0.0968 0.160 Uiso 1 1 calc R . .
C72 C 0.1717(13) 0.8659(13) 0.0942(6) 0.132(2) Uani 1 1 d U . .
H72A H 0.0905 0.9071 0.1007 0.158 Uiso 1 1 calc R . .
H72B H 0.1986 0.8524 0.1223 0.158 Uiso 1 1 calc R . .
C73 C 0.1762(14) 0.7580(13) 0.0741(6) 0.132(2) Uani 1 1 d U . .
H73A H 0.1403 0.7704 0.0479 0.158 Uiso 1 1 calc R . .
H73B H 0.2572 0.7184 0.0649 0.158 Uiso 1 1 calc R . .
C71 C 0.2358(14) 0.9335(13) 0.0698(6) 0.133(2) Uani 1 1 d U . .
H71A H 0.1998 0.9574 0.0442 0.159 Uiso 1 1 calc R . .
H71B H 0.3137 0.8883 0.0588 0.159 Uiso 1 1 calc R . .
C74 C 0.1174(13) 0.6902(13) 0.1039(6) 0.132(2) Uani 1 1 d U . .
H74A H 0.0345 0.7256 0.1100 0.159 Uiso 1 1 calc R . .
H74B H 0.1460 0.6861 0.1317 0.159 Uiso 1 1 calc R . .
C75 C 0.1341(13) 0.5775(12) 0.0865(6) 0.134(3) Uani 1 1 d U . .
H75A H 0.1325 0.5792 0.0553 0.201 Uiso 1 1 calc R . .
H75B H 0.0727 0.5474 0.1014 0.201 Uiso 1 1 calc R . .
H75C H 0.2081 0.5328 0.0914 0.201 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.382(5) . ?
Sm1 O7 2.384(6) . ?
Sm1 O1 2.386(5) . ?
Sm1 O10 2.391(4) . ?
Sm1 O8 2.413(7) . ?
Sm1 O6' 2.416(9) . ?
Sm1 O5 2.425(7) . ?
Sm1 O9 2.427(4) . ?
Sm1 O7' 2.431(9) . ?
Sm1 O6 2.433(7) . ?
Sm1 O5' 2.442(9) . ?
Sm1 O8' 2.449(9) . ?
Sm2 O11 2.360(5) . ?
Sm2 O13 2.386(4) . ?
Sm2 O18 2.389(5) . ?
Sm2 O16 2.391(5) . ?
Sm2 O19 2.399(5) . ?
Sm2 O20 2.401(5) . ?
Sm2 O15 2.409(5) . ?
Sm2 O17 2.412(5) . ?
F13 C30 1.329(10) . ?
F14 C30 1.341(9) . ?
F15 C30 1.323(9) . ?
F16 C34 1.328(9) . ?
F17 C34 1.310(9) . ?
F18 C34 1.321(9) . ?
F19 C54 1.319(10) . ?
F20 C54 1.331(10) . ?
F21 C54 1.334(11) . ?
F22 C58 1.313(10) . ?
F23 C58 1.321(11) . ?
F24 C58 1.324(9) . ?
F25 C59 1.325(11) . ?
F26 C59 1.334(11) . ?
F27 C59 1.319(10) . ?
F28 C63 1.318(14) . ?
F29 C63 1.333(10) . ?
F30 C63 1.285(13) . ?
F31 C64 1.269(13) . ?
F32 C64 1.337(13) . ?
F33 C64 1.261(11) . ?
F34 C68 1.348(12) . ?
F35 C68 1.291(12) . ?
F36 C68 1.312(11) . ?
O1 N1 1.277(7) . ?
O2 N2 1.264(7) . ?
O3 N3 1.295(7) . ?
O4 N4 1.277(8) . ?
O9 C31 1.251(8) . ?
O10 C33 1.254(8) . ?
O11 N8 1.300(7) . ?
O12 N9 1.276(8) . ?
O13 N6 1.298(7) . ?
O14 N7 1.276(7) . ?
O15 C55 1.270(8) . ?
O16 C57 1.252(8) . ?
O17 C60 1.254(9) . ?
O18 C62 1.245(9) . ?
O19 C65 1.235(9) . ?
O20 C67 1.232(9) . ?
N1 C1 1.335(9) . ?
N1 C2 1.497(9) . ?
N1 C2' 1.512(9) . ?
N2 C1 1.365(9) . ?
N2 C5 1.496(9) . ?
N2 C5' 1.501(9) . ?
N3 C13 1.334(9) . ?
N3 C14 1.506(9) . ?
N4 C13 1.365(9) . ?
N4 C17 1.488(9) . ?
N5 C8 1.340(9) . ?
N5 C9 1.352(9) . ?
N6 C35 1.329(9) . ?
N6 C39 1.496(9) . ?
N7 C35 1.370(9) . ?
N7 C36 1.486(9) . ?
N8 C47 1.328(9) . ?
N8 C48 1.496(9) . ?
N9 C47 1.351(9) . ?
N9 C51 1.497(9) . ?
N10 C43 1.338(9) . ?
N10 C42 1.343(8) . ?
C2 C3 1.511(9) . ?
C2 C4 1.514(9) . ?
C2 C5 1.520(9) . ?
C5 C7 1.508(9) . ?
C5 C6 1.510(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 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2' C3' 1.513(9) . ?
C2' C4' 1.521(9) . ?
C2' C5' 1.523(10) . ?
C5' C7' 1.511(10) . ?
C5' C6' 1.526(9) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C1 C8 1.452(10) . ?
C8 C12 1.392(10) . ?
C9 C10 1.381(10) . ?
C9 C13 1.462(10) . ?
C10 C11 1.369(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C16 1.512(10) . ?
C14 C15 1.529(11) . ?
C14 C17 1.547(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(10) . ?
C17 C18 1.530(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 C31 1.521(10) . ?
C31 C32 1.384(10) . ?
C32 C33 1.392(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.517(10) . ?
C35 C42 1.461(10) . ?
C36 C38 1.509(11) . ?
C36 C37 1.522(10) . ?
C36 C39 1.565(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.511(11) . ?
C39 C40 1.528(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C46 1.380(10) . ?
C43 C44 1.389(10) . ?
C43 C47 1.463(9) . ?
C44 C45 1.360(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C50 1.517(11) . ?
C48 C49 1.531(11) . ?
C48 C51 1.562(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.502(12) . ?
C51 C52 1.522(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.525(12) . ?
C55 C56 1.367(11) . ?
C56 C57 1.372(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.523(11) . ?
C59 C60 1.530(11) . ?
C60 C61 1.359(11) . ?
C61 C62 1.379(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.537(12) . ?
C64 C65 1.536(12) . ?
C65 C66 1.366(12) . ?
C66 C67 1.394(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.525(12) . ?
C20 F3 1.255(13) . ?
C20 F2 1.304(7) . ?
C20 F1 1.312(8) . ?
C20 C21 1.506(8) . ?
C21 O5 1.224(8) . ?
C21 C22 1.383(8) . ?
C22 C23 1.402(8) . ?
C22 H22 0.9500 . ?
C23 O6 1.246(8) . ?
C23 C24 1.530(8) . ?
C24 F5 1.309(8) . ?
C24 F6 1.310(9) . ?
C24 F4 1.316(8) . ?
C25 F9 1.266(8) . ?
C25 F8 1.296(8) . ?
C25 F7 1.352(8) . ?
C25 C26 1.519(7) . ?
C26 O7 1.233(8) . ?
C26 C27 1.386(8) . ?
C27 C28 1.405(8) . ?
C27 H27 0.9500 . ?
C28 O8 1.244(8) . ?
C28 C29 1.517(8) . ?
C29 F10 1.249(8) . ?
C29 F12 1.282(8) . ?
C29 F11 1.300(8) . ?
C20' F2' 1.310(7) . ?
C20' F3' 1.31(2) . ?
C20' F1' 1.315(10) . ?
C20' C21' 1.525(9) . ?
C21' O5' 1.233(9) . ?
C21' C22' 1.389(9) . ?
C22' C23' 1.388(9) . ?
C22' H22' 0.9500 . ?
C23' O6' 1.226(10) . ?
C23' C24' 1.518(9) . ?
C24' F5' 1.309(9) . ?
C24' F6' 1.313(10) . ?
C24' F4' 1.325(9) . ?
C25' F8' 1.297(9) . ?
C25' F7' 1.298(9) . ?
C25' F9' 1.318(9) . ?
C25' C26' 1.517(8) . ?
C26' O7' 1.233(9) . ?
C26' C27' 1.386(9) . ?
C27' C28' 1.404(9) . ?
C27' H27' 0.9500 . ?
C28' O8' 1.262(10) . ?
C28' C29' 1.532(9) . ?
C29' F12' 1.305(10) . ?
C29' F11' 1.308(10) . ?
C29' F10' 1.318(9) . ?
C69 C70 1.60(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.45(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C72 C71 1.45(2) . ?
C72 C73 1.52(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.49(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C74 C75 1.51(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O7 78.0(3) . . ?
O3 Sm1 O1 86.06(18) . . ?
O7 Sm1 O1 137.8(3) . . ?
O3 Sm1 O10 121.26(15) . . ?
O7 Sm1 O10 144.3(3) . . ?
O1 Sm1 O10 76.69(16) . . ?
O3 Sm1 O8 80.0(3) . . ?
O7 Sm1 O8 71.2(4) . . ?
O1 Sm1 O8 67.6(3) . . ?
O10 Sm1 O8 137.1(3) . . ?
O3 Sm1 O6' 81.4(5) . . ?
O7 Sm1 O6' 4.8(7) . . ?
O1 Sm1 O6' 142.2(5) . . ?
O10 Sm1 O6' 139.5(5) . . ?
O8 Sm1 O6' 75.1(6) . . ?
O3 Sm1 O5 136.7(3) . . ?
O7 Sm1 O5 73.4(3) . . ?
O1 Sm1 O5 136.3(3) . . ?
O10 Sm1 O5 72.8(3) . . ?
O8 Sm1 O5 119.1(4) . . ?
O6' Sm1 O5 68.7(6) . . ?
O3 Sm1 O9 72.87(15) . . ?
O7 Sm1 O9 88.6(3) . . ?
O1 Sm1 O9 123.65(16) . . ?
O10 Sm1 O9 71.74(15) . . ?
O8 Sm1 O9 149.1(3) . . ?
O6' Sm1 O9 86.3(5) . . ?
O5 Sm1 O9 74.5(3) . . ?
O3 Sm1 O7' 154.4(4) . . ?
O7 Sm1 O7' 94.2(4) . . ?
O1 Sm1 O7' 83.6(4) . . ?
O10 Sm1 O7' 78.8(4) . . ?
O8 Sm1 O7' 74.4(4) . . ?
O6' Sm1 O7' 92.6(5) . . ?
O5 Sm1 O7' 60.6(5) . . ?
O9 Sm1 O7' 131.9(4) . . ?
O3 Sm1 O6 148.1(2) . . ?
O7 Sm1 O6 100.4(3) . . ?
O1 Sm1 O6 73.8(2) . . ?
O10 Sm1 O6 78.4(3) . . ?
O8 Sm1 O6 69.6(3) . . ?
O6' Sm1 O6 99.4(5) . . ?
O5 Sm1 O6 70.2(3) . . ?
O9 Sm1 O6 139.0(2) . . ?
O7' Sm1 O6 9.9(4) . . ?
O3 Sm1 O5' 129.9(5) . . ?
O7 Sm1 O5' 71.3(5) . . ?
O1 Sm1 O5' 142.0(5) . . ?
O10 Sm1 O5' 73.7(5) . . ?
O8 Sm1 O5' 123.4(5) . . ?
O6' Sm1 O5' 66.5(7) . . ?
O5 Sm1 O5' 7.2(6) . . ?
O9 Sm1 O5' 67.9(4) . . ?
O7' Sm1 O5' 67.8(5) . . ?
O6 Sm1 O5' 77.3(5) . . ?
O3 Sm1 O8' 83.2(4) . . ?
O7 Sm1 O8' 67.1(5) . . ?
O1 Sm1 O8' 72.4(4) . . ?
O10 Sm1 O8' 138.9(4) . . ?
O8 Sm1 O8' 5.7(6) . . ?
O6' Sm1 O8' 70.8(6) . . ?
O5 Sm1 O8' 113.6(5) . . ?
O9 Sm1 O8' 149.1(4) . . ?
O7' Sm1 O8' 71.4(5) . . ?
O6 Sm1 O8' 67.4(5) . . ?
O5' Sm1 O8' 117.8(6) . . ?
O11 Sm2 O13 90.34(16) . . ?
O11 Sm2 O18 78.18(16) . . ?
O13 Sm2 O18 142.31(17) . . ?
O11 Sm2 O16 123.48(16) . . ?
O13 Sm2 O16 73.97(15) . . ?
O18 Sm2 O16 141.62(16) . . ?
O11 Sm2 O19 144.26(17) . . ?
O13 Sm2 O19 76.57(16) . . ?
O18 Sm2 O19 92.02(18) . . ?
O16 Sm2 O19 85.08(17) . . ?
O11 Sm2 O20 72.89(16) . . ?
O13 Sm2 O20 70.36(16) . . ?
O18 Sm2 O20 71.96(17) . . ?
O16 Sm2 O20 140.78(17) . . ?
O19 Sm2 O20 71.39(17) . . ?
O11 Sm2 O15 74.19(17) . . ?
O13 Sm2 O15 124.15(15) . . ?
O18 Sm2 O15 87.35(17) . . ?
O16 Sm2 O15 71.72(16) . . ?
O19 Sm2 O15 140.31(17) . . ?
O20 Sm2 O15 143.95(17) . . ?
O11 Sm2 O17 134.25(17) . . ?
O13 Sm2 O17 134.54(16) . . ?
O18 Sm2 O17 69.94(16) . . ?
O16 Sm2 O17 73.14(16) . . ?
O19 Sm2 O17 70.17(17) . . ?
O20 Sm2 O17 123.67(17) . . ?
O15 Sm2 O17 72.43(17) . . ?
N1 O1 Sm1 135.7(4) . . ?
N3 O3 Sm1 134.0(4) . . ?
C31 O9 Sm1 131.5(4) . . ?
C33 O10 Sm1 132.0(4) . . ?
N8 O11 Sm2 133.8(4) . . ?
N6 O13 Sm2 137.7(4) . . ?
C55 O15 Sm2 132.0(5) . . ?
C57 O16 Sm2 133.1(4) . . ?
C60 O17 Sm2 134.5(4) . . ?
C62 O18 Sm2 136.2(5) . . ?
C65 O19 Sm2 134.7(5) . . ?
C67 O20 Sm2 135.5(5) . . ?
O1 N1 C1 126.7(6) . . ?
O1 N1 C2 122.4(7) . . ?
C1 N1 C2 109.1(7) . . ?
O1 N1 C2' 119.0(7) . . ?
C1 N1 C2' 112.5(7) . . ?
C2 N1 C2' 29.1(5) . . ?
O2 N2 C1 126.1(6) . . ?
O2 N2 C5 120.9(7) . . ?
C1 N2 C5 112.3(7) . . ?
O2 N2 C5' 122.9(8) . . ?
C1 N2 C5' 109.6(8) . . ?
C5 N2 C5' 21.4(7) . . ?
O3 N3 C13 127.3(6) . . ?
O3 N3 C14 119.1(5) . . ?
C13 N3 C14 113.3(5) . . ?
O4 N4 C13 125.9(6) . . ?
O4 N4 C17 120.2(6) . . ?
C13 N4 C17 113.4(6) . . ?
C8 N5 C9 117.8(6) . . ?
O13 N6 C35 127.2(6) . . ?
O13 N6 C39 118.9(5) . . ?
C35 N6 C39 113.4(6) . . ?
O14 N7 C35 126.0(6) . . ?
O14 N7 C36 121.2(5) . . ?
C35 N7 C36 112.3(6) . . ?
O11 N8 C47 126.8(6) . . ?
O11 N8 C48 119.4(5) . . ?
C47 N8 C48 113.5(6) . . ?
O12 N9 C47 125.5(6) . . ?
O12 N9 C51 120.0(6) . . ?
C47 N9 C51 113.8(6) . . ?
C43 N10 C42 116.7(6) . . ?
N1 C2 C3 107.2(12) . . ?
N1 C2 C4 113.3(9) . . ?
C3 C2 C4 107.2(8) . . ?
N1 C2 C5 100.7(8) . . ?
C3 C2 C5 115.8(12) . . ?
C4 C2 C5 112.6(11) . . ?
N2 C5 C7 109.3(16) . . ?
N2 C5 C6 109.6(10) . . ?
C7 C5 C6 107.7(8) . . ?
N2 C5 C2 95.6(8) . . ?
C7 C5 C2 120.2(14) . . ?
C6 C5 C2 113.6(12) . . ?
N1 C2' C3' 108.9(13) . . ?
N1 C2' C4' 111.7(10) . . ?
C3' C2' C4' 106.6(8) . . ?
N1 C2' C5' 96.1(8) . . ?
C3' C2' C5' 119.5(13) . . ?
C4' C2' C5' 113.6(11) . . ?
N2 C5' C7' 109.9(17) . . ?
N2 C5' C2' 100.3(9) . . ?
C7' C5' C2' 114.2(13) . . ?
N2 C5' C6' 111.9(10) . . ?
C7' C5' C6' 106.0(8) . . ?
C2' C5' C6' 114.5(12) . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2' C4' H4'1 109.5 . . ?
C2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C5' C6' H6'1 109.5 . . ?
C5' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C5' C7' H7'1 109.5 . . ?
C5' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C5' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
N1 C1 N2 106.1(6) . . ?
N1 C1 C8 128.0(6) . . ?
N2 C1 C8 125.9(6) . . ?
N5 C8 C12 122.5(6) . . ?
N5 C8 C1 116.1(6) . . ?
C12 C8 C1 121.3(6) . . ?
N5 C9 C10 122.6(7) . . ?
N5 C9 C13 116.5(6) . . ?
C10 C9 C13 121.0(6) . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C8 118.3(7) . . ?
C11 C12 H12A 120.8 . . ?
C8 C12 H12A 120.8 . . ?
N3 C13 N4 107.1(6) . . ?
N3 C13 C9 127.9(6) . . ?
N4 C13 C9 124.9(6) . . ?
N3 C14 C16 108.8(6) . . ?
N3 C14 C15 105.0(6) . . ?
C16 C14 C15 110.4(7) . . ?
N3 C14 C17 101.1(6) . . ?
C16 C14 C17 115.9(7) . . ?
C15 C14 C17 114.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C19 109.9(6) . . ?
N4 C17 C18 106.5(6) . . ?
C19 C17 C18 109.9(7) . . ?
N4 C17 C14 100.7(6) . . ?
C19 C17 C14 114.8(7) . . ?
C18 C17 C14 114.4(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F15 C30 F13 106.6(7) . . ?
F15 C30 F14 106.4(6) . . ?
F13 C30 F14 107.0(7) . . ?
F15 C30 C31 111.6(7) . . ?
F13 C30 C31 111.0(6) . . ?
F14 C30 C31 113.8(7) . . ?
O9 C31 C32 128.1(7) . . ?
O9 C31 C30 113.0(6) . . ?
C32 C31 C30 118.7(6) . . ?
C31 C32 C33 122.0(6) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
O10 C33 C32 127.9(6) . . ?
O10 C33 C34 113.1(6) . . ?
C32 C33 C34 118.8(6) . . ?
F17 C34 F18 107.1(7) . . ?
F17 C34 F16 106.7(6) . . ?
F18 C34 F16 106.3(6) . . ?
F17 C34 C33 111.8(6) . . ?
F18 C34 C33 110.5(6) . . ?
F16 C34 C33 114.0(6) . . ?
N6 C35 N7 107.3(6) . . ?
N6 C35 C42 128.2(6) . . ?
N7 C35 C42 124.6(6) . . ?
N7 C36 C38 111.4(6) . . ?
N7 C36 C37 106.9(6) . . ?
C38 C36 C37 109.6(7) . . ?
N7 C36 C39 100.1(5) . . ?
C38 C36 C39 114.4(6) . . ?
C37 C36 C39 113.8(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 C41 111.0(6) . . ?
N6 C39 C40 105.2(5) . . ?
C41 C39 C40 110.9(7) . . ?
N6 C39 C36 99.8(5) . . ?
C41 C39 C36 115.9(6) . . ?
C40 C39 C36 112.9(6) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C42 C46 123.8(7) . . ?
N10 C42 C35 115.8(6) . . ?
C46 C42 C35 120.3(6) . . ?
N10 C43 C44 123.3(7) . . ?
N10 C43 C47 117.5(6) . . ?
C44 C43 C47 119.2(7) . . ?
C45 C44 C43 118.1(7) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 120.6(7) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C42 117.6(7) . . ?
C45 C46 H46 121.2 . . ?
C42 C46 H46 121.2 . . ?
N8 C47 N9 108.0(6) . . ?
N8 C47 C43 127.5(7) . . ?
N9 C47 C43 124.4(7) . . ?
N8 C48 C50 109.0(6) . . ?
N8 C48 C49 105.6(6) . . ?
C50 C48 C49 109.6(7) . . ?
N8 C48 C51 101.6(6) . . ?
C50 C48 C51 115.4(7) . . ?
C49 C48 C51 114.7(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 C53 107.4(7) . . ?
N9 C51 C52 108.2(7) . . ?
C53 C51 C52 110.5(8) . . ?
N9 C51 C48 100.5(6) . . ?
C53 C51 C48 115.4(7) . . ?
C52 C51 C48 113.9(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F19 C54 F20 107.5(7) . . ?
F19 C54 F21 106.2(8) . . ?
F20 C54 F21 106.3(8) . . ?
F19 C54 C55 111.8(8) . . ?
F20 C54 C55 113.5(7) . . ?
F21 C54 C55 111.1(7) . . ?
O15 C55 C56 127.7(7) . . ?
O15 C55 C54 112.2(7) . . ?
C56 C55 C54 120.0(7) . . ?
C55 C56 C57 122.8(7) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
O16 C57 C56 127.8(7) . . ?
O16 C57 C58 113.3(7) . . ?
C56 C57 C58 118.8(7) . . ?
F22 C58 F23 107.4(8) . . ?
F22 C58 F24 106.6(7) . . ?
F23 C58 F24 106.7(8) . . ?
F22 C58 C57 114.9(8) . . ?
F23 C58 C57 110.9(7) . . ?
F24 C58 C57 110.0(6) . . ?
F27 C59 F25 106.3(9) . . ?
F27 C59 F26 106.8(8) . . ?
F25 C59 F26 107.4(7) . . ?
F27 C59 C60 113.1(7) . . ?
F25 C59 C60 111.1(7) . . ?
F26 C59 C60 111.8(8) . . ?
O17 C60 C61 128.1(7) . . ?
O17 C60 C59 111.9(6) . . ?
C61 C60 C59 119.8(7) . . ?
C60 C61 C62 121.0(7) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
O18 C62 C61 127.7(7) . . ?
O18 C62 C63 112.9(7) . . ?
C61 C62 C63 119.4(7) . . ?
F30 C63 F28 107.4(10) . . ?
F30 C63 F29 108.5(10) . . ?
F28 C63 F29 106.2(9) . . ?
F30 C63 C62 111.2(9) . . ?
F28 C63 C62 110.1(9) . . ?
F29 C63 C62 113.2(8) . . ?
F33 C64 F31 110.1(11) . . ?
F33 C64 F32 104.8(9) . . ?
F31 C64 F32 102.4(10) . . ?
F33 C64 C65 115.0(8) . . ?
F31 C64 C65 111.2(9) . . ?
F32 C64 C65 112.4(10) . . ?
O19 C65 C66 129.4(8) . . ?
O19 C65 C64 113.3(8) . . ?
C66 C65 C64 117.4(8) . . ?
C65 C66 C67 121.3(8) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
O20 C67 C66 127.8(8) . . ?
O20 C67 C68 115.6(8) . . ?
C66 C67 C68 116.6(8) . . ?
F35 C68 F36 106.0(9) . . ?
F35 C68 F34 106.2(8) . . ?
F36 C68 F34 107.0(9) . . ?
F35 C68 C67 114.7(9) . . ?
F36 C68 C67 112.8(8) . . ?
F34 C68 C67 109.6(8) . . ?
F3 C20 F2 107.9(7) . . ?
F3 C20 F1 107.4(6) . . ?
F2 C20 F1 104.5(7) . . ?
F3 C20 C21 113.9(7) . . ?
F2 C20 C21 112.4(7) . . ?
F1 C20 C21 110.1(7) . . ?
O5 C21 C22 124.8(8) . . ?
O5 C21 C20 113.1(7) . . ?
C22 C21 C20 122.1(7) . . ?
C21 C22 C23 124.5(8) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
O6 C23 C22 126.0(7) . . ?
O6 C23 C24 115.1(7) . . ?
C22 C23 C24 118.9(7) . . ?
F5 C24 F6 109.9(6) . . ?
F5 C24 F4 109.5(6) . . ?
F6 C24 F4 109.4(7) . . ?
F5 C24 C23 110.3(7) . . ?
F6 C24 C23 109.6(7) . . ?
F4 C24 C23 108.1(6) . . ?
F9 C25 F8 111.9(6) . . ?
F9 C25 F7 108.3(6) . . ?
F8 C25 F7 106.6(6) . . ?
F9 C25 C26 114.8(7) . . ?
F8 C25 C26 110.7(7) . . ?
F7 C25 C26 103.8(6) . . ?
O7 C26 C27 127.1(8) . . ?
O7 C26 C25 113.1(7) . . ?
C27 C26 C25 119.8(6) . . ?
C26 C27 C28 122.3(8) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
O8 C28 C27 126.8(8) . . ?
O8 C28 C29 115.9(7) . . ?
C27 C28 C29 117.3(6) . . ?
F10 C29 F12 108.1(6) . . ?
F10 C29 F11 107.0(7) . . ?
F12 C29 F11 105.0(6) . . ?
F10 C29 C28 114.3(7) . . ?
F12 C29 C28 112.7(7) . . ?
F11 C29 C28 109.3(6) . . ?
C21 O5 Sm1 138.6(8) . . ?
C23 O6 Sm1 136.0(6) . . ?
C26 O7 Sm1 133.2(7) . . ?
C28 O8 Sm1 131.7(7) . . ?
F2' C20' F3' 110.4(9) . . ?
F2' C20' F1' 110.1(12) . . ?
F3' C20' F1' 110.0(7) . . ?
F2' C20' C21' 109.2(8) . . ?
F3' C20' C21' 108.7(11) . . ?
F1' C20' C21' 108.4(10) . . ?
O5' C21' C22' 121.5(12) . . ?
O5' C21' C20' 117.6(11) . . ?
C22' C21' C20' 120.9(9) . . ?
C23' C22' C21' 123.7(11) . . ?
C23' C22' H22' 118.1 . . ?
C21' C22' H22' 118.1 . . ?
O6' C23' C22' 124.9(13) . . ?
O6' C23' C24' 113.0(11) . . ?
C22' C23' C24' 122.2(9) . . ?
F5' C24' F6' 110.3(7) . . ?
F5' C24' F4' 109.6(7) . . ?
F6' C24' F4' 109.3(8) . . ?
F5' C24' C23' 110.4(9) . . ?
F6' C24' C23' 109.4(8) . . ?
F4' C24' C23' 107.8(8) . . ?
F8' C25' F7' 109.7(8) . . ?
F8' C25' F9' 108.5(7) . . ?
F7' C25' F9' 108.4(8) . . ?
F8' C25' C26' 110.6(9) . . ?
F7' C25' C26' 111.0(8) . . ?
F9' C25' C26' 108.5(9) . . ?
O7' C26' C27' 124.2(11) . . ?
O7' C26' C25' 114.6(10) . . ?
C27' C26' C25' 121.2(8) . . ?
C26' C27' C28' 123.2(10) . . ?
C26' C27' H27' 118.4 . . ?
C28' C27' H27' 118.4 . . ?
O8' C28' C27' 130.8(11) . . ?
O8' C28' C29' 111.2(9) . . ?
C27' C28' C29' 118.0(8) . . ?
F12' C29' F11' 110.3(8) . . ?
F12' C29' F10' 109.7(7) . . ?
F11' C29' F10' 109.5(8) . . ?
F12' C29' C28' 109.7(10) . . ?
F11' C29' C28' 110.0(8) . . ?
F10' C29' C28' 107.6(9) . . ?
C21' O5' Sm1 139.2(12) . . ?
C26' O7' Sm1 138.8(11) . . ?
C23' O6' Sm1 137.4(13) . . ?
C28' O8' Sm1 131.1(11) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C69 110.8(16) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C71 C72 C73 118.3(17) . . ?
C71 C72 H72A 107.7 . . ?
C73 C72 H72A 107.7 . . ?
C71 C72 H72B 107.7 . . ?
C73 C72 H72B 107.7 . . ?
H72A C72 H72B 107.1 . . ?
C74 C73 C72 113.7(17) . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C72 C71 C70 118.7(18) . . ?
C72 C71 H71A 107.6 . . ?
C70 C71 H71A 107.6 . . ?
C72 C71 H71B 107.6 . . ?
C70 C71 H71B 107.6 . . ?
H71A C71 H71B 107.1 . . ?
C73 C74 C75 114.2(17) . . ?
C73 C74 H74A 108.7 . . ?
C75 C74 H74A 108.7 . . ?
C73 C74 H74B 108.7 . . ?
C75 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Sm1 O1 N1 116.6(6) . . . . ?
O7 Sm1 O1 N1 -176.0(6) . . . . ?
O10 Sm1 O1 N1 -6.8(6) . . . . ?
O8 Sm1 O1 N1 -162.6(7) . . . . ?
O6' Sm1 O1 N1 -172.8(8) . . . . ?
O5 Sm1 O1 N1 -53.2(8) . . . . ?
O9 Sm1 O1 N1 50.2(7) . . . . ?
O7' Sm1 O1 N1 -86.8(7) . . . . ?
O6 Sm1 O1 N1 -88.4(7) . . . . ?
O5' Sm1 O1 N1 -46.4(10) . . . . ?
O8' Sm1 O1 N1 -159.3(8) . . . . ?
O7 Sm1 O3 N3 104.2(6) . . . . ?
O1 Sm1 O3 N3 -115.1(5) . . . . ?
O10 Sm1 O3 N3 -43.3(6) . . . . ?
O8 Sm1 O3 N3 176.9(6) . . . . ?
O6' Sm1 O3 N3 100.6(7) . . . . ?
O5 Sm1 O3 N3 54.7(7) . . . . ?
O9 Sm1 O3 N3 11.9(5) . . . . ?
O7' Sm1 O3 N3 178.7(9) . . . . ?
O6 Sm1 O3 N3 -165.3(6) . . . . ?
O5' Sm1 O3 N3 51.4(8) . . . . ?
O8' Sm1 O3 N3 172.2(7) . . . . ?
O3 Sm1 O9 C31 -156.0(6) . . . . ?
O7 Sm1 O9 C31 126.1(6) . . . . ?
O1 Sm1 O9 C31 -83.0(6) . . . . ?
O10 Sm1 O9 C31 -23.7(6) . . . . ?
O8 Sm1 O9 C31 174.2(7) . . . . ?
O6' Sm1 O9 C31 121.8(7) . . . . ?
O5 Sm1 O9 C31 52.9(6) . . . . ?
O7' Sm1 O9 C31 31.6(8) . . . . ?
O6 Sm1 O9 C31 21.8(7) . . . . ?
O5' Sm1 O9 C31 55.7(7) . . . . ?
O8' Sm1 O9 C31 163.1(9) . . . . ?
O3 Sm1 O10 C33 81.6(6) . . . . ?
O7 Sm1 O10 C33 -33.9(8) . . . . ?
O1 Sm1 O10 C33 158.6(6) . . . . ?
O8 Sm1 O10 C33 -167.5(6) . . . . ?
O6' Sm1 O10 C33 -34.6(9) . . . . ?
O5 Sm1 O10 C33 -53.0(6) . . . . ?
O9 Sm1 O10 C33 25.9(5) . . . . ?
O7' Sm1 O10 C33 -115.5(7) . . . . ?
O6 Sm1 O10 C33 -125.6(6) . . . . ?
O5' Sm1 O10 C33 -45.6(7) . . . . ?
O8' Sm1 O10 C33 -159.4(8) . . . . ?
O13 Sm2 O11 N8 -114.0(5) . . . . ?
O18 Sm2 O11 N8 102.2(5) . . . . ?
O16 Sm2 O11 N8 -43.1(6) . . . . ?
O19 Sm2 O11 N8 178.9(5) . . . . ?
O20 Sm2 O11 N8 176.7(6) . . . . ?
O15 Sm2 O11 N8 11.6(5) . . . . ?
O17 Sm2 O11 N8 56.0(6) . . . . ?
O11 Sm2 O13 N6 109.2(6) . . . . ?
O18 Sm2 O13 N6 -179.9(5) . . . . ?
O16 Sm2 O13 N6 -15.7(6) . . . . ?
O19 Sm2 O13 N6 -104.4(6) . . . . ?
O20 Sm2 O13 N6 -179.1(6) . . . . ?
O15 Sm2 O13 N6 38.2(6) . . . . ?
O17 Sm2 O13 N6 -60.8(6) . . . . ?
O11 Sm2 O15 C55 -155.1(6) . . . . ?
O13 Sm2 O15 C55 -75.8(6) . . . . ?
O18 Sm2 O15 C55 126.4(6) . . . . ?
O16 Sm2 O15 C55 -20.9(6) . . . . ?
O19 Sm2 O15 C55 36.4(7) . . . . ?
O20 Sm2 O15 C55 -179.8(5) . . . . ?
O17 Sm2 O15 C55 56.6(6) . . . . ?
O11 Sm2 O16 C57 76.9(7) . . . . ?
O13 Sm2 O16 C57 156.3(7) . . . . ?
O18 Sm2 O16 C57 -39.2(8) . . . . ?
O19 Sm2 O16 C57 -126.2(7) . . . . ?
O20 Sm2 O16 C57 -178.5(6) . . . . ?
O15 Sm2 O16 C57 21.1(6) . . . . ?
O17 Sm2 O16 C57 -55.5(6) . . . . ?
O11 Sm2 O17 C60 65.8(8) . . . . ?
O13 Sm2 O17 C60 -128.3(7) . . . . ?
O18 Sm2 O17 C60 17.1(7) . . . . ?
O16 Sm2 O17 C60 -173.6(7) . . . . ?
O19 Sm2 O17 C60 -82.8(7) . . . . ?
O20 Sm2 O17 C60 -33.2(8) . . . . ?
O15 Sm2 O17 C60 110.7(7) . . . . ?
O11 Sm2 O18 C62 -159.1(8) . . . . ?
O13 Sm2 O18 C62 126.0(8) . . . . ?
O16 Sm2 O18 C62 -29.1(9) . . . . ?
O19 Sm2 O18 C62 55.5(8) . . . . ?
O20 Sm2 O18 C62 125.2(8) . . . . ?
O15 Sm2 O18 C62 -84.7(8) . . . . ?
O17 Sm2 O18 C62 -12.5(8) . . . . ?
O11 Sm2 O19 C65 -2.8(8) . . . . ?
O13 Sm2 O19 C65 -74.1(7) . . . . ?
O18 Sm2 O19 C65 69.6(7) . . . . ?
O16 Sm2 O19 C65 -148.7(7) . . . . ?
O20 Sm2 O19 C65 -0.6(7) . . . . ?
O15 Sm2 O19 C65 157.9(6) . . . . ?
O17 Sm2 O19 C65 137.4(7) . . . . ?
O11 Sm2 O20 C67 -178.0(7) . . . . ?
O13 Sm2 O20 C67 85.3(7) . . . . ?
O18 Sm2 O20 C67 -95.2(7) . . . . ?
O16 Sm2 O20 C67 59.6(8) . . . . ?
O19 Sm2 O20 C67 3.3(7) . . . . ?
O15 Sm2 O20 C67 -153.2(6) . . . . ?
O17 Sm2 O20 C67 -45.8(8) . . . . ?
Sm1 O1 N1 C1 -53.6(10) . . . . ?
Sm1 O1 N1 C2 143.7(7) . . . . ?
Sm1 O1 N1 C2' 109.9(8) . . . . ?
Sm1 O3 N3 C13 51.8(9) . . . . ?
Sm1 O3 N3 C14 -120.6(6) . . . . ?
Sm2 O13 N6 C35 -47.3(9) . . . . ?
Sm2 O13 N6 C39 123.8(6) . . . . ?
Sm2 O11 N8 C47 53.6(9) . . . . ?
Sm2 O11 N8 C48 -119.1(6) . . . . ?
O1 N1 C2 C3 -37.8(13) . . . . ?
C1 N1 C2 C3 156.8(9) . . . . ?
C2' N1 C2 C3 54.7(18) . . . . ?
O1 N1 C2 C4 80.3(12) . . . . ?
C1 N1 C2 C4 -85.2(11) . . . . ?
C2' N1 C2 C4 173(2) . . . . ?
O1 N1 C2 C5 -159.3(8) . . . . ?
C1 N1 C2 C5 35.3(10) . . . . ?
C2' N1 C2 C5 -66.8(16) . . . . ?
O2 N2 C5 C7 -32.1(15) . . . . ?
C1 N2 C5 C7 156.7(12) . . . . ?
C5' N2 C5 C7 70(3) . . . . ?
O2 N2 C5 C6 85.7(12) . . . . ?
C1 N2 C5 C6 -85.5(11) . . . . ?
C5' N2 C5 C6 -172(3) . . . . ?
O2 N2 C5 C2 -156.8(8) . . . . ?
C1 N2 C5 C2 32.0(10) . . . . ?
C5' N2 C5 C2 -55(2) . . . . ?
N1 C2 C5 N2 -36.8(10) . . . . ?
C3 C2 C5 N2 -152.0(11) . . . . ?
C4 C2 C5 N2 84.2(10) . . . . ?
N1 C2 C5 C7 -153.0(14) . . . . ?
C3 C2 C5 C7 91.8(18) . . . . ?
C4 C2 C5 C7 -32.0(17) . . . . ?
N1 C2 C5 C6 77.5(11) . . . . ?
C3 C2 C5 C6 -37.7(15) . . . . ?
C4 C2 C5 C6 -161.5(11) . . . . ?
O1 N1 C2' C3' 36.1(13) . . . . ?
C1 N1 C2' C3' -158.2(10) . . . . ?
C2 N1 C2' C3' -69.1(19) . . . . ?
O1 N1 C2' C4' -81.4(12) . . . . ?
C1 N1 C2' C4' 84.3(11) . . . . ?
C2 N1 C2' C4' 173(2) . . . . ?
O1 N1 C2' C5' 160.2(8) . . . . ?
C1 N1 C2' C5' -34.1(10) . . . . ?
C2 N1 C2' C5' 55.1(16) . . . . ?
O2 N2 C5' C7' 40.4(14) . . . . ?
C1 N2 C5' C7' -152.5(10) . . . . ?
C5 N2 C5' C7' -51(3) . . . . ?
O2 N2 C5' C2' 161.0(8) . . . . ?
C1 N2 C5' C2' -31.9(11) . . . . ?
C5 N2 C5' C2' 70(2) . . . . ?
O2 N2 C5' C6' -77.1(14) . . . . ?
C1 N2 C5' C6' 90.0(11) . . . . ?
C5 N2 C5' C6' -169(3) . . . . ?
N1 C2' C5' N2 35.8(10) . . . . ?
C3' C2' C5' N2 151.6(12) . . . . ?
C4' C2' C5' N2 -81.1(11) . . . . ?
N1 C2' C5' C7' 153.3(15) . . . . ?
C3' C2' C5' C7' -90.9(19) . . . . ?
C4' C2' C5' C7' 36.4(18) . . . . ?
N1 C2' C5' C6' -84.2(11) . . . . ?
C3' C2' C5' C6' 31.6(17) . . . . ?
C4' C2' C5' C6' 158.9(11) . . . . ?
O1 N1 C1 N2 -180.0(7) . . . . ?
C2 N1 C1 N2 -15.3(8) . . . . ?
C2' N1 C1 N2 15.6(9) . . . . ?
O1 N1 C1 C8 -0.2(12) . . . . ?
C2 N1 C1 C8 164.4(7) . . . . ?
C2' N1 C1 C8 -164.6(8) . . . . ?
O2 N2 C1 N1 177.6(7) . . . . ?
C5 N2 C1 N1 -11.8(9) . . . . ?
C5' N2 C1 N1 11.0(9) . . . . ?
O2 N2 C1 C8 -2.2(12) . . . . ?
C5 N2 C1 C8 168.5(8) . . . . ?
C5' N2 C1 C8 -168.7(8) . . . . ?
C9 N5 C8 C12 2.3(9) . . . . ?
C9 N5 C8 C1 -178.8(6) . . . . ?
N1 C1 C8 N5 -17.3(10) . . . . ?
N2 C1 C8 N5 162.4(6) . . . . ?
N1 C1 C8 C12 161.6(7) . . . . ?
N2 C1 C8 C12 -18.7(10) . . . . ?
C8 N5 C9 C10 -2.9(10) . . . . ?
C8 N5 C9 C13 176.9(6) . . . . ?
N5 C9 C10 C11 1.3(11) . . . . ?
C13 C9 C10 C11 -178.4(6) . . . . ?
C9 C10 C11 C12 1.0(11) . . . . ?
C10 C11 C12 C8 -1.5(11) . . . . ?
N5 C8 C12 C11 -0.2(10) . . . . ?
C1 C8 C12 C11 -179.0(6) . . . . ?
O3 N3 C13 N4 -179.5(6) . . . . ?
C14 N3 C13 N4 -6.7(8) . . . . ?
O3 N3 C13 C9 1.2(11) . . . . ?
C14 N3 C13 C9 174.0(6) . . . . ?
O4 N4 C13 N3 -180.0(6) . . . . ?
C17 N4 C13 N3 -8.4(8) . . . . ?
O4 N4 C13 C9 -0.6(11) . . . . ?
C17 N4 C13 C9 171.0(6) . . . . ?
N5 C9 C13 N3 17.8(10) . . . . ?
C10 C9 C13 N3 -162.5(7) . . . . ?
N5 C9 C13 N4 -161.5(6) . . . . ?
C10 C9 C13 N4 18.3(10) . . . . ?
O3 N3 C14 C16 -46.4(9) . . . . ?
C13 N3 C14 C16 140.1(7) . . . . ?
O3 N3 C14 C15 71.8(7) . . . . ?
C13 N3 C14 C15 -101.7(7) . . . . ?
O3 N3 C14 C17 -168.9(5) . . . . ?
C13 N3 C14 C17 17.6(7) . . . . ?
O4 N4 C17 C19 -47.8(9) . . . . ?
C13 N4 C17 C19 140.1(7) . . . . ?
O4 N4 C17 C18 71.2(8) . . . . ?
C13 N4 C17 C18 -101.0(7) . . . . ?
O4 N4 C17 C14 -169.2(6) . . . . ?
C13 N4 C17 C14 18.6(7) . . . . ?
N3 C14 C17 N4 -19.7(6) . . . . ?
C16 C14 C17 N4 -137.1(7) . . . . ?
C15 C14 C17 N4 92.6(7) . . . . ?
N3 C14 C17 C19 -137.7(6) . . . . ?
C16 C14 C17 C19 105.0(8) . . . . ?
C15 C14 C17 C19 -25.4(9) . . . . ?
N3 C14 C17 C18 94.0(7) . . . . ?
C16 C14 C17 C18 -23.4(10) . . . . ?
C15 C14 C17 C18 -153.7(7) . . . . ?
Sm1 O9 C31 C32 16.4(11) . . . . ?
Sm1 O9 C31 C30 -168.2(5) . . . . ?
F15 C30 C31 O9 51.2(9) . . . . ?
F13 C30 C31 O9 -67.5(8) . . . . ?
F14 C30 C31 O9 171.7(7) . . . . ?
F15 C30 C31 C32 -132.9(7) . . . . ?
F13 C30 C31 C32 108.3(8) . . . . ?
F14 C30 C31 C32 -12.4(11) . . . . ?
O9 C31 C32 C33 3.8(12) . . . . ?
C30 C31 C32 C33 -171.3(7) . . . . ?
Sm1 O10 C33 C32 -21.1(10) . . . . ?
Sm1 O10 C33 C34 162.8(4) . . . . ?
C31 C32 C33 O10 -1.7(12) . . . . ?
C31 C32 C33 C34 174.2(7) . . . . ?
O10 C33 C34 F17 -53.2(8) . . . . ?
C32 C33 C34 F17 130.3(7) . . . . ?
O10 C33 C34 F18 66.0(8) . . . . ?
C32 C33 C34 F18 -110.4(8) . . . . ?
O10 C33 C34 F16 -174.3(6) . . . . ?
C32 C33 C34 F16 9.2(10) . . . . ?
O13 N6 C35 N7 -179.2(5) . . . . ?
C39 N6 C35 N7 9.3(7) . . . . ?
O13 N6 C35 C42 1.5(11) . . . . ?
C39 N6 C35 C42 -170.0(6) . . . . ?
O14 N7 C35 N6 -178.5(6) . . . . ?
C36 N7 C35 N6 9.6(7) . . . . ?
O14 N7 C35 C42 0.8(10) . . . . ?
C36 N7 C35 C42 -171.1(6) . . . . ?
O14 N7 C36 C38 43.6(9) . . . . ?
C35 N7 C36 C38 -144.0(6) . . . . ?
O14 N7 C36 C37 -76.1(8) . . . . ?
C35 N7 C36 C37 96.2(7) . . . . ?
O14 N7 C36 C39 165.1(6) . . . . ?
C35 N7 C36 C39 -22.6(7) . . . . ?
O13 N6 C39 C41 42.6(8) . . . . ?
C35 N6 C39 C41 -145.2(6) . . . . ?
O13 N6 C39 C40 -77.5(7) . . . . ?
C35 N6 C39 C40 94.7(7) . . . . ?
O13 N6 C39 C36 165.3(5) . . . . ?
C35 N6 C39 C36 -22.5(7) . . . . ?
N7 C36 C39 N6 24.6(6) . . . . ?
C38 C36 C39 N6 143.9(6) . . . . ?
C37 C36 C39 N6 -89.1(7) . . . . ?
N7 C36 C39 C41 143.9(6) . . . . ?
C38 C36 C39 C41 -96.9(8) . . . . ?
C37 C36 C39 C41 30.2(9) . . . . ?
N7 C36 C39 C40 -86.6(7) . . . . ?
C38 C36 C39 C40 32.6(9) . . . . ?
C37 C36 C39 C40 159.7(7) . . . . ?
C43 N10 C42 C46 -0.4(10) . . . . ?
C43 N10 C42 C35 178.5(6) . . . . ?
N6 C35 C42 N10 -25.1(10) . . . . ?
N7 C35 C42 N10 155.8(6) . . . . ?
N6 C35 C42 C46 153.8(7) . . . . ?
N7 C35 C42 C46 -25.3(10) . . . . ?
C42 N10 C43 C44 -0.8(10) . . . . ?
C42 N10 C43 C47 179.5(6) . . . . ?
N10 C43 C44 C45 1.3(11) . . . . ?
C47 C43 C44 C45 -179.0(7) . . . . ?
C43 C44 C45 C46 -0.6(11) . . . . ?
C44 C45 C46 C42 -0.4(11) . . . . ?
N10 C42 C46 C45 0.9(10) . . . . ?
C35 C42 C46 C45 -177.9(6) . . . . ?
O11 N8 C47 N9 178.8(6) . . . . ?
C48 N8 C47 N9 -8.1(8) . . . . ?
O11 N8 C47 C43 -3.4(11) . . . . ?
C48 N8 C47 C43 169.7(7) . . . . ?
O12 N9 C47 N8 -173.8(7) . . . . ?
C51 N9 C47 N8 -3.2(9) . . . . ?
O12 N9 C47 C43 8.3(12) . . . . ?
C51 N9 C47 C43 178.9(7) . . . . ?
N10 C43 C47 N8 25.3(11) . . . . ?
C44 C43 C47 N8 -154.4(7) . . . . ?
N10 C43 C47 N9 -157.2(7) . . . . ?
C44 C43 C47 N9 23.0(11) . . . . ?
O11 N8 C48 C50 -49.0(9) . . . . ?
C47 N8 C48 C50 137.3(7) . . . . ?
O11 N8 C48 C49 68.7(8) . . . . ?
C47 N8 C48 C49 -105.0(7) . . . . ?
O11 N8 C48 C51 -171.3(6) . . . . ?
C47 N8 C48 C51 15.0(8) . . . . ?
O12 N9 C51 C53 62.1(9) . . . . ?
C47 N9 C51 C53 -109.1(8) . . . . ?
O12 N9 C51 C52 -57.2(10) . . . . ?
C47 N9 C51 C52 131.6(8) . . . . ?
O12 N9 C51 C48 -176.9(6) . . . . ?
C47 N9 C51 C48 12.0(8) . . . . ?
N8 C48 C51 N9 -14.6(7) . . . . ?
C50 C48 C51 N9 -132.4(7) . . . . ?
C49 C48 C51 N9 98.8(7) . . . . ?
N8 C48 C51 C53 100.4(7) . . . . ?
C50 C48 C51 C53 -17.3(10) . . . . ?
C49 C48 C51 C53 -146.1(7) . . . . ?
N8 C48 C51 C52 -130.1(7) . . . . ?
C50 C48 C51 C52 112.1(8) . . . . ?
C49 C48 C51 C52 -16.7(10) . . . . ?
Sm2 O15 C55 C56 15.0(12) . . . . ?
Sm2 O15 C55 C54 -165.5(5) . . . . ?
F19 C54 C55 O15 65.1(10) . . . . ?
F20 C54 C55 O15 -173.1(7) . . . . ?
F21 C54 C55 O15 -53.3(9) . . . . ?
F19 C54 C55 C56 -115.3(9) . . . . ?
F20 C54 C55 C56 6.5(12) . . . . ?
F21 C54 C55 C56 126.3(8) . . . . ?
O15 C55 C56 C57 4.4(14) . . . . ?
C54 C55 C56 C57 -175.1(8) . . . . ?
Sm2 O16 C57 C56 -14.9(12) . . . . ?
Sm2 O16 C57 C58 164.8(5) . . . . ?
C55 C56 C57 O16 -4.7(14) . . . . ?
C55 C56 C57 C58 175.6(8) . . . . ?
O16 C57 C58 F22 178.1(7) . . . . ?
C56 C57 C58 F22 -2.2(12) . . . . ?
O16 C57 C58 F23 -59.9(9) . . . . ?
C56 C57 C58 F23 119.8(9) . . . . ?
O16 C57 C58 F24 57.8(10) . . . . ?
C56 C57 C58 F24 -122.5(8) . . . . ?
Sm2 O17 C60 C61 -16.7(14) . . . . ?
Sm2 O17 C60 C59 168.2(6) . . . . ?
F27 C59 C60 O17 -177.6(9) . . . . ?
F25 C59 C60 O17 -58.1(10) . . . . ?
F26 C59 C60 O17 61.8(10) . . . . ?
F27 C59 C60 C61 6.8(14) . . . . ?
F25 C59 C60 C61 126.3(9) . . . . ?
F26 C59 C60 C61 -113.8(9) . . . . ?
O17 C60 C61 C62 1.6(15) . . . . ?
C59 C60 C61 C62 176.5(9) . . . . ?
Sm2 O18 C62 C61 6.8(15) . . . . ?
Sm2 O18 C62 C63 -174.1(7) . . . . ?
C60 C61 C62 O18 3.5(16) . . . . ?
C60 C61 C62 C63 -175.6(10) . . . . ?
O18 C62 C63 F30 -61.6(13) . . . . ?
C61 C62 C63 F30 117.6(11) . . . . ?
O18 C62 C63 F28 57.3(12) . . . . ?
C61 C62 C63 F28 -123.5(10) . . . . ?
O18 C62 C63 F29 175.9(9) . . . . ?
C61 C62 C63 F29 -4.8(15) . . . . ?
Sm2 O19 C65 C66 -1.0(14) . . . . ?
Sm2 O19 C65 C64 179.2(6) . . . . ?
F33 C64 C65 O19 46.7(13) . . . . ?
F31 C64 C65 O19 -79.2(12) . . . . ?
F32 C64 C65 O19 166.6(9) . . . . ?
F33 C64 C65 C66 -133.1(10) . . . . ?
F31 C64 C65 C66 101.0(13) . . . . ?
F32 C64 C65 C66 -13.2(14) . . . . ?
O19 C65 C66 C67 0.9(16) . . . . ?
C64 C65 C66 C67 -179.3(9) . . . . ?
Sm2 O20 C67 C66 -4.7(14) . . . . ?
Sm2 O20 C67 C68 173.1(6) . . . . ?
C65 C66 C67 O20 1.9(15) . . . . ?
C65 C66 C67 C68 -175.8(9) . . . . ?
O20 C67 C68 F35 146.5(9) . . . . ?
C66 C67 C68 F35 -35.4(13) . . . . ?
O20 C67 C68 F36 25.0(13) . . . . ?
C66 C67 C68 F36 -156.9(9) . . . . ?
O20 C67 C68 F34 -94.0(10) . . . . ?
C66 C67 C68 F34 84.0(11) . . . . ?
F3 C20 C21 O5 46.5(7) . . . . ?
F2 C20 C21 O5 169.6(8) . . . . ?
F1 C20 C21 O5 -74.2(7) . . . . ?
F3 C20 C21 C22 -133.5(7) . . . . ?
F2 C20 C21 C22 -10.4(8) . . . . ?
F1 C20 C21 C22 105.8(7) . . . . ?
O5 C21 C22 C23 -0.02(16) . . . . ?
C20 C21 C22 C23 179.99(8) . . . . ?
C21 C22 C23 O6 0.03(16) . . . . ?
C21 C22 C23 C24 179.99(9) . . . . ?
O6 C23 C24 F5 -43.9(6) . . . . ?
C22 C23 C24 F5 136.1(6) . . . . ?
O6 C23 C24 F6 -165.0(7) . . . . ?
C22 C23 C24 F6 15.0(7) . . . . ?
O6 C23 C24 F4 75.8(7) . . . . ?
C22 C23 C24 F4 -104.2(7) . . . . ?
F9 C25 C26 O7 -42.1(6) . . . . ?
F8 C25 C26 O7 -170.0(7) . . . . ?
F7 C25 C26 O7 76.0(6) . . . . ?
F9 C25 C26 C27 138.0(6) . . . . ?
F8 C25 C26 C27 10.1(7) . . . . ?
F7 C25 C26 C27 -103.9(6) . . . . ?
O7 C26 C27 C28 0.02(15) . . . . ?
C25 C26 C27 C28 179.96(8) . . . . ?
C26 C27 C28 O8 0.01(15) . . . . ?
C26 C27 C28 C29 -179.99(9) . . . . ?
O8 C28 C29 F10 83.3(8) . . . . ?
C27 C28 C29 F10 -96.7(8) . . . . ?
O8 C28 C29 F12 -40.5(8) . . . . ?
C27 C28 C29 F12 139.5(7) . . . . ?
O8 C28 C29 F11 -156.9(8) . . . . ?
C27 C28 C29 F11 23.1(8) . . . . ?
C22 C21 O5 Sm1 0.9(7) . . . . ?
C20 C21 O5 Sm1 -179.1(7) . . . . ?
O3 Sm1 O5 C21 157.8(6) . . . . ?
O7 Sm1 O5 C21 106.9(8) . . . . ?
O1 Sm1 O5 C21 -37.1(10) . . . . ?
O10 Sm1 O5 C21 -84.7(8) . . . . ?
O8 Sm1 O5 C21 50.2(9) . . . . ?
O6' Sm1 O5 C21 108.1(10) . . . . ?
O9 Sm1 O5 C21 -159.9(8) . . . . ?
O7' Sm1 O5 C21 2.0(6) . . . . ?
O6 Sm1 O5 C21 -1.0(9) . . . . ?
O5' Sm1 O5 C21 178(100) . . . . ?
O8' Sm1 O5 C21 51.8(9) . . . . ?
C22 C23 O6 Sm1 -0.8(7) . . . . ?
C24 C23 O6 Sm1 179.2(7) . . . . ?
O3 Sm1 O6 C23 -151.0(5) . . . . ?
O7 Sm1 O6 C23 -67.0(8) . . . . ?
O1 Sm1 O6 C23 156.0(8) . . . . ?
O10 Sm1 O6 C23 76.7(7) . . . . ?
O8 Sm1 O6 C23 -132.4(8) . . . . ?
O6' Sm1 O6 C23 -62.2(9) . . . . ?
O5 Sm1 O6 C23 1.0(8) . . . . ?
O9 Sm1 O6 C23 33.0(9) . . . . ?
O7' Sm1 O6 C23 -15(3) . . . . ?
O5' Sm1 O6 C23 0.9(6) . . . . ?
O8' Sm1 O6 C23 -126.7(9) . . . . ?
C27 C26 O7 Sm1 -22.4(7) . . . . ?
C25 C26 O7 Sm1 157.7(7) . . . . ?
O3 Sm1 O7 C26 110.8(7) . . . . ?
O1 Sm1 O7 C26 40.6(9) . . . . ?
O10 Sm1 O7 C26 -121.2(7) . . . . ?
O8 Sm1 O7 C26 27.5(8) . . . . ?
O6' Sm1 O7 C26 -116(7) . . . . ?
O5 Sm1 O7 C26 -102.1(8) . . . . ?
O9 Sm1 O7 C26 -176.4(7) . . . . ?
O7' Sm1 O7 C26 -44.5(7) . . . . ?
O6 Sm1 O7 C26 -36.6(8) . . . . ?
O5' Sm1 O7 C26 -109.3(8) . . . . ?
O8' Sm1 O7 C26 23.3(6) . . . . ?
C27 C28 O8 Sm1 21.5(6) . . . . ?
C29 C28 O8 Sm1 -158.5(6) . . . . ?
O3 Sm1 O8 C28 -107.4(7) . . . . ?
O7 Sm1 O8 C28 -26.7(8) . . . . ?
O1 Sm1 O8 C28 162.8(8) . . . . ?
O10 Sm1 O8 C28 126.8(6) . . . . ?
O6' Sm1 O8 C28 -23.7(6) . . . . ?
O5 Sm1 O8 C28 31.0(9) . . . . ?
O9 Sm1 O8 C28 -78.6(8) . . . . ?
O7' Sm1 O8 C28 73.4(7) . . . . ?
O6 Sm1 O8 C28 82.5(7) . . . . ?
O5' Sm1 O8 C28 24.3(9) . . . . ?
O8' Sm1 O8 C28 16(5) . . . . ?
F2' C20' C21' O5' -88.5(13) . . . . ?
F3' C20' C21' O5' 151.1(10) . . . . ?
F1' C20' C21' O5' 31.5(11) . . . . ?
F2' C20' C21' C22' 91.5(13) . . . . ?
F3' C20' C21' C22' -28.9(10) . . . . ?
F1' C20' C21' C22' -148.5(11) . . . . ?
O5' C21' C22' C23' 0.01(15) . . . . ?
C20' C21' C22' C23' 179.99(8) . . . . ?
C21' C22' C23' O6' 0.01(16) . . . . ?
C21' C22' C23' C24' 179.99(9) . . . . ?
O6' C23' C24' F5' -45.1(8) . . . . ?
C22' C23' C24' F5' 134.9(8) . . . . ?
O6' C23' C24' F6' -166.7(10) . . . . ?
C22' C23' C24' F6' 13.3(10) . . . . ?
O6' C23' C24' F4' 74.5(9) . . . . ?
C22' C23' C24' F4' -105.5(9) . . . . ?
F8' C25' C26' O7' 42.1(8) . . . . ?
F7' C25' C26' O7' 164.2(9) . . . . ?
F9' C25' C26' O7' -76.8(9) . . . . ?
F8' C25' C26' C27' -137.9(8) . . . . ?
F7' C25' C26' C27' -15.9(9) . . . . ?
F9' C25' C26' C27' 103.2(9) . . . . ?
O7' C26' C27' C28' 0.01(15) . . . . ?
C25' C26' C27' C28' -179.99(8) . . . . ?
C26' C27' C28' O8' -0.02(16) . . . . ?
C26' C27' C28' C29' -179.99(9) . . . . ?
O8' C28' C29' F12' 50.7(11) . . . . ?
C27' C28' C29' F12' -129.3(11) . . . . ?
O8' C28' C29' F11' 172.3(10) . . . . ?
C27' C28' C29' F11' -7.8(10) . . . . ?
O8' C28' C29' F10' -68.5(10) . . . . ?
C27' C28' C29' F10' 111.5(10) . . . . ?
C22' C21' O5' Sm1 -22.4(15) . . . . ?
C20' C21' O5' Sm1 157.6(14) . . . . ?
O3 Sm1 O5' C21' 82.0(15) . . . . ?
O7 Sm1 O5' C21' 26.7(13) . . . . ?
O1 Sm1 O5' C21' -120.2(14) . . . . ?
O10 Sm1 O5' C21' -160.5(16) . . . . ?
O8 Sm1 O5' C21' -24.3(18) . . . . ?
O6' Sm1 O5' C21' 27.2(17) . . . . ?
O5 Sm1 O5' C21' -80(5) . . . . ?
O9 Sm1 O5' C21' 123.0(16) . . . . ?
O7' Sm1 O5' C21' -76.2(15) . . . . ?
O6 Sm1 O5' C21' -79.1(15) . . . . ?
O8' Sm1 O5' C21' -23.4(18) . . . . ?
C27' C26' O7' Sm1 -6.7(11) . . . . ?
C25' C26' O7' Sm1 173.3(11) . . . . ?
O3 Sm1 O7' C26' 1.4(18) . . . . ?
O7 Sm1 O7' C26' 72.3(11) . . . . ?
O1 Sm1 O7' C26' -65.3(11) . . . . ?
O10 Sm1 O7' C26' -143.0(12) . . . . ?
O8 Sm1 O7' C26' 3.2(9) . . . . ?
O6' Sm1 O7' C26' 76.9(12) . . . . ?
O5 Sm1 O7' C26' 140.7(13) . . . . ?
O9 Sm1 O7' C26' 164.3(8) . . . . ?
O6 Sm1 O7' C26' -56(3) . . . . ?
O5' Sm1 O7' C26' 140.2(12) . . . . ?
O8' Sm1 O7' C26' 8.2(13) . . . . ?
C22' C23' O6' Sm1 21.8(15) . . . . ?
C24' C23' O6' Sm1 -158.1(15) . . . . ?
O3 Sm1 O6' C23' -166.8(16) . . . . ?
O7 Sm1 O6' C23' 148(8) . . . . ?
O1 Sm1 O6' C23' 121.2(15) . . . . ?
O10 Sm1 O6' C23' -37.6(19) . . . . ?
O8 Sm1 O6' C23' 111.3(16) . . . . ?
O5 Sm1 O6' C23' -18.7(13) . . . . ?
O9 Sm1 O6' C23' -93.6(15) . . . . ?
O7' Sm1 O6' C23' 38.2(16) . . . . ?
O6 Sm1 O6' C23' 45.5(16) . . . . ?
O5' Sm1 O6' C23' -26.1(18) . . . . ?
O8' Sm1 O6' C23' 107.5(16) . . . . ?
C27' C28' O8' Sm1 5.9(10) . . . . ?
C29' C28' O8' Sm1 -174.2(9) . . . . ?
O3 Sm1 O8' C28' 170.0(10) . . . . ?
O7 Sm1 O8' C28' -110.2(11) . . . . ?
O1 Sm1 O8' C28' 82.0(9) . . . . ?
O10 Sm1 O8' C28' 38.9(13) . . . . ?
O8 Sm1 O8' C28' 114(6) . . . . ?
O6' Sm1 O8' C28' -106.8(11) . . . . ?
O5 Sm1 O8' C28' -51.7(11) . . . . ?
O9 Sm1 O8' C28' -151.0(6) . . . . ?
O7' Sm1 O8' C28' -7.1(11) . . . . ?
O6 Sm1 O8' C28' 2.7(8) . . . . ?
O5' Sm1 O8' C28' -58.2(12) . . . . ?
C71 C72 C73 C74 173.8(14) . . . . ?
C73 C72 C71 C70 -170.0(14) . . . . ?
C69 C70 C71 C72 169.1(13) . . . . ?
C72 C73 C74 C75 -172.5(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.345
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_n140924a
_audit_block_doi                 10.5517/cc13r2b8
_database_code_depnum_ccdc_archive 'CCDC 1035069'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H69 Cl F36 Gd2 N10 O20'
_chemical_formula_weight         2428.32

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2289(18)
_cell_length_b                   13.0026(19)
_cell_length_c                   31.399(5)
_cell_angle_alpha                91.003(4)
_cell_angle_beta                 101.201(3)
_cell_angle_gamma                104.313(3)
_cell_volume                     4734.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.85

_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    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_T_max  0.8000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            25920
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16392
_reflns_number_gt                14215
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+92.9753P] 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         16392
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.16231(4) 0.28274(4) 0.397301(17) 0.02186(15) Uani 1 1 d D . .
Gd2 Gd 0.70994(5) 0.79407(4) 0.159315(18) 0.02350(15) Uani 1 1 d . . .
Cl1 Cl 0.3813(9) 0.2017(12) 0.1324(5) 0.157(8) Uani 0.50 1 d P . .
Cl2 Cl 0.2819(12) 0.0427(12) 0.0711(4) 0.122(5) Uani 0.50 1 d P . .
F1 F 0.1280(8) 0.5901(7) 0.3172(3) 0.061(3) Uani 1 1 d . . .
F2 F 0.1416(8) 0.4998(7) 0.2615(2) 0.055(2) Uani 1 1 d . . .
F3 F 0.2827(7) 0.6289(6) 0.2921(3) 0.058(2) Uani 1 1 d . . .
F4 F 0.5833(6) 0.4013(7) 0.4084(3) 0.057(2) Uani 1 1 d . . .
F5 F 0.5935(6) 0.4960(6) 0.3540(3) 0.056(2) Uani 1 1 d . . .
F6 F 0.5485(6) 0.3265(7) 0.3452(3) 0.062(3) Uani 1 1 d . . .
F19 F 0.9483(8) 0.5461(7) 0.2037(3) 0.071(3) Uani 1 1 d . . .
F20 F 1.1017(9) 0.6182(9) 0.1802(3) 0.079(3) Uani 1 1 d . . .
F21 F 1.0649(7) 0.6873(6) 0.2356(3) 0.051(2) Uani 1 1 d . . .
F22 F 0.8788(10) 0.7891(11) 0.0265(3) 0.094(4) Uani 1 1 d . . .
F23 F 1.0565(10) 0.8025(9) 0.0580(4) 0.090(4) Uani 1 1 d . . .
F24 F 0.9822(9) 0.9337(8) 0.0581(3) 0.073(3) Uani 1 1 d . . .
F25 F 0.6476(10) 0.4177(8) 0.1130(4) 0.082(3) Uani 1 1 d . . .
F26 F 0.5396(10) 0.4051(8) 0.0510(4) 0.089(3) Uani 1 1 d . . .
F27 F 0.7203(9) 0.4816(7) 0.0595(4) 0.078(3) Uani 1 1 d . . .
F28 F 0.3162(8) 0.6524(8) 0.0186(3) 0.073(3) Uani 1 1 d . . .
F29 F 0.4246(9) 0.8105(9) 0.0199(4) 0.097(4) Uani 1 1 d . . .
F30 F 0.3301(9) 0.7704(9) 0.0689(3) 0.082(3) Uani 1 1 d . . .
F31 F 0.3711(11) 0.4856(8) 0.2265(5) 0.112(5) Uani 1 1 d . . .
F32 F 0.4750(10) 0.4394(7) 0.1877(4) 0.089(4) Uani 1 1 d . . .
F33 F 0.5455(12) 0.4985(9) 0.2522(4) 0.119(5) Uani 1 1 d . . .
F34 F 0.3346(9) 0.8397(9) 0.2346(4) 0.091(4) Uani 1 1 d . . .
F35 F 0.2977(9) 0.8441(10) 0.1663(4) 0.096(4) Uani 1 1 d . . .
F36 F 0.4323(7) 0.9651(7) 0.2057(4) 0.072(3) Uani 1 1 d . . .
O1 O -0.0084(7) 0.2032(7) 0.3462(2) 0.0332(19) Uani 1 1 d . A .
O2 O -0.0820(8) 0.2401(8) 0.1978(3) 0.045(2) Uani 1 1 d . A .
O3 O 0.2142(6) 0.1199(6) 0.3903(2) 0.0220(16) Uani 1 1 d . B .
O4 O 0.4665(7) 0.0692(7) 0.3044(3) 0.042(2) Uani 1 1 d . B .
O5 O 0.7236(6) 0.9726(6) 0.1448(3) 0.0297(18) Uani 1 1 d . . .
O6 O 1.0477(8) 1.1955(8) 0.1104(3) 0.055(3) Uani 1 1 d . . .
O7 O 0.7584(6) 0.8405(6) 0.2348(2) 0.0276(17) Uani 1 1 d . . .
O8 O 1.1276(7) 0.9066(7) 0.3209(3) 0.0328(19) Uani 1 1 d . . .
O9 O 0.1634(6) 0.3991(6) 0.3403(2) 0.0249(16) Uani 1 1 d . B .
O10 O 0.3509(6) 0.3238(6) 0.3806(2) 0.0241(16) Uani 1 1 d . B .
O15 O 0.8722(6) 0.7282(6) 0.1861(2) 0.0277(17) Uani 1 1 d . . .
O16 O 0.8397(6) 0.8370(6) 0.1100(2) 0.0276(17) Uani 1 1 d . . .
O17 O 0.6876(7) 0.6347(7) 0.1154(3) 0.035(2) Uani 1 1 d . . .
O18 O 0.5560(7) 0.7772(7) 0.0987(3) 0.037(2) Uani 1 1 d . . .
O19 O 0.6032(6) 0.6449(6) 0.1888(2) 0.0252(16) Uani 1 1 d . . .
O20 O 0.5550(7) 0.8442(6) 0.1829(3) 0.0337(19) Uani 1 1 d . . .
N1 N -0.0571(7) 0.2141(8) 0.3062(3) 0.030(2) Uani 1 1 d D . .
N2 N -0.0925(7) 0.2336(8) 0.2366(3) 0.029(2) Uani 1 1 d D . .
N3 N 0.1637(7) 0.1699(6) 0.3030(3) 0.0199(19) Uani 1 1 d . A .
N4 N 0.2952(7) 0.0922(7) 0.3761(3) 0.025(2) Uani 1 1 d . . .
N5 N 0.4161(8) 0.0667(8) 0.3359(3) 0.028(2) Uani 1 1 d . . .
N6 N 0.7896(8) 1.0405(7) 0.1260(3) 0.029(2) Uani 1 1 d . . .
N7 N 0.9448(9) 1.1456(8) 0.1091(3) 0.036(2) Uani 1 1 d . . .
N8 N 0.9357(8) 0.9783(7) 0.2016(3) 0.025(2) Uani 1 1 d . . .
N9 N 0.8460(8) 0.8448(7) 0.2668(3) 0.024(2) Uani 1 1 d . . .
N10 N 1.0172(8) 0.8743(8) 0.3074(3) 0.028(2) Uani 1 1 d . . .
C1 C -0.0094(9) 0.2218(8) 0.2717(3) 0.022(2) Uani 1 1 d . A .
C2 C -0.1661(11) 0.2537(13) 0.2985(5) 0.031(5) Uani 0.591(10) 1 d PD A 1
C3 C -0.1359(17) 0.3750(12) 0.3062(7) 0.037(4) Uani 0.591(10) 1 d PD A 1
H3A H -0.0871 0.3960 0.3344 0.056 Uiso 0.591(10) 1 calc PR A 1
H3B H -0.2054 0.3978 0.3046 0.056 Uiso 0.591(10) 1 calc PR A 1
H3C H -0.0963 0.4071 0.2843 0.056 Uiso 0.591(10) 1 calc PR A 1
C4 C -0.244(4) 0.1979(17) 0.3283(12) 0.037(6) Uani 0.591(10) 1 d PD A 1
H4A H -0.2571 0.1223 0.3239 0.056 Uiso 0.591(10) 1 calc PR A 1
H4B H -0.3168 0.2164 0.3216 0.056 Uiso 0.591(10) 1 calc PR A 1
H4C H -0.2081 0.2201 0.3581 0.056 Uiso 0.591(10) 1 calc PR A 1
C5 C -0.2085(10) 0.2190(12) 0.2499(5) 0.031(5) Uani 0.591(10) 1 d PD A 1
C6 C -0.2723(17) 0.1007(11) 0.2412(7) 0.040(4) Uani 0.591(10) 1 d PD A 1
H6A H -0.2867 0.0813 0.2106 0.059 Uiso 0.591(10) 1 calc PR A 1
H6B H -0.3443 0.0884 0.2507 0.059 Uiso 0.591(10) 1 calc PR A 1
H6C H -0.2259 0.0585 0.2569 0.059 Uiso 0.591(10) 1 calc PR A 1
C7 C -0.2764(19) 0.2898(14) 0.2238(7) 0.043(6) Uani 0.591(10) 1 d PD A 1
H7A H -0.2241 0.3548 0.2189 0.065 Uiso 0.591(10) 1 calc PR A 1
H7B H -0.3304 0.3058 0.2397 0.065 Uiso 0.591(10) 1 calc PR A 1
H7C H -0.3174 0.2533 0.1963 0.065 Uiso 0.591(10) 1 calc PR A 1
C2' C -0.1880(10) 0.1911(17) 0.2930(7) 0.031(5) Uani 0.409(10) 1 d PD A 2
C3' C -0.246(2) 0.0721(17) 0.2834(10) 0.037(4) Uani 0.409(10) 1 d PD A 2
H3'1 H -0.2145 0.0441 0.2613 0.056 Uiso 0.409(10) 1 calc PR A 2
H3'2 H -0.3274 0.0620 0.2733 0.056 Uiso 0.409(10) 1 calc PR A 2
H3'3 H -0.2322 0.0356 0.3094 0.056 Uiso 0.409(10) 1 calc PR A 2
C4' C -0.222(6) 0.238(3) 0.3320(19) 0.037(6) Uani 0.409(10) 1 d PD A 2
H4'1 H -0.2018 0.2004 0.3572 0.056 Uiso 0.409(10) 1 calc PR A 2
H4'2 H -0.3041 0.2300 0.3258 0.056 Uiso 0.409(10) 1 calc PR A 2
H4'3 H -0.1828 0.3117 0.3373 0.056 Uiso 0.409(10) 1 calc PR A 2
C5' C -0.1920(15) 0.2584(17) 0.2536(7) 0.031(5) Uani 0.409(10) 1 d PD A 2
C6' C -0.168(2) 0.3780(18) 0.2640(10) 0.040(4) Uani 0.409(10) 1 d PD A 2
H6'1 H -0.0925 0.4033 0.2824 0.059 Uiso 0.409(10) 1 calc PR A 2
H6'2 H -0.2246 0.3922 0.2788 0.059 Uiso 0.409(10) 1 calc PR A 2
H6'3 H -0.1700 0.4138 0.2375 0.059 Uiso 0.409(10) 1 calc PR A 2
C7' C -0.299(2) 0.216(2) 0.2175(10) 0.043(6) Uani 0.409(10) 1 d PD A 2
H7'1 H -0.3091 0.2709 0.1983 0.065 Uiso 0.409(10) 1 calc PR A 2
H7'2 H -0.3656 0.1934 0.2303 0.065 Uiso 0.409(10) 1 calc PR A 2
H7'3 H -0.2893 0.1564 0.2014 0.065 Uiso 0.409(10) 1 calc PR A 2
C8 C 0.1081(9) 0.2159(8) 0.2692(3) 0.022(2) Uani 1 1 d . . .
C9 C 0.2703(10) 0.1649(9) 0.3017(3) 0.025(2) Uani 1 1 d . . .
C10 C 0.3282(9) 0.2034(9) 0.2696(4) 0.028(3) Uani 1 1 d . A .
H10 H 0.4023 0.1968 0.2699 0.034 Uiso 1 1 calc R . .
C11 C 0.2703(10) 0.2537(10) 0.2359(4) 0.031(3) Uani 1 1 d . . .
H11 H 0.3075 0.2839 0.2143 0.037 Uiso 1 1 calc R A .
C12 C 0.1587(10) 0.2574(9) 0.2355(4) 0.030(3) Uani 1 1 d . A .
H12 H 0.1182 0.2873 0.2130 0.036 Uiso 1 1 calc R . .
C13 C 0.3257(8) 0.1115(9) 0.3382(4) 0.025(2) Uani 1 1 d . A .
C14 C 0.3795(9) 0.0443(9) 0.4060(4) 0.028(3) Uani 1 1 d . B .
C15 C 0.3110(12) -0.0396(11) 0.4309(5) 0.048(4) Uani 1 1 d . . .
H15A H 0.2609 -0.0092 0.4442 0.073 Uiso 1 1 calc R B .
H15B H 0.3633 -0.0637 0.4530 0.073 Uiso 1 1 calc R . .
H15C H 0.2658 -0.0988 0.4112 0.073 Uiso 1 1 calc R . .
C16 C 0.4533(11) 0.1366(11) 0.4382(4) 0.038(3) Uani 1 1 d . . .
H16A H 0.4906 0.1930 0.4226 0.057 Uiso 1 1 calc R B .
H16B H 0.5105 0.1124 0.4580 0.057 Uiso 1 1 calc R . .
H16C H 0.4050 0.1623 0.4543 0.057 Uiso 1 1 calc R . .
C17 C 0.4426(9) 0.0033(9) 0.3746(4) 0.029(3) Uani 1 1 d . B .
C18 C 0.3923(12) -0.1124(10) 0.3575(5) 0.046(3) Uani 1 1 d . . .
H18A H 0.3141 -0.1219 0.3422 0.068 Uiso 1 1 calc R B .
H18B H 0.3940 -0.1572 0.3814 0.068 Uiso 1 1 calc R . .
H18C H 0.4372 -0.1310 0.3381 0.068 Uiso 1 1 calc R . .
C19 C 0.5733(10) 0.0234(11) 0.3900(4) 0.040(3) Uani 1 1 d . . .
H19A H 0.6051 -0.0034 0.3678 0.059 Uiso 1 1 calc R B .
H19B H 0.5895 -0.0122 0.4161 0.059 Uiso 1 1 calc R . .
H19C H 0.6073 0.0985 0.3957 0.059 Uiso 1 1 calc R . .
C20 C 0.9053(10) 1.0689(9) 0.1357(4) 0.029(3) Uani 1 1 d . . .
C21 C 0.7401(11) 1.0892(10) 0.0860(4) 0.032(3) Uani 1 1 d . . .
C22 C 0.6906(13) 0.9991(12) 0.0513(4) 0.050(4) Uani 1 1 d . . .
H22A H 0.7517 0.9720 0.0444 0.074 Uiso 1 1 calc R . .
H22B H 0.6517 1.0246 0.0257 0.074 Uiso 1 1 calc R . .
H22C H 0.6368 0.9435 0.0618 0.074 Uiso 1 1 calc R . .
C23 C 0.6436(13) 1.1351(13) 0.0966(5) 0.058(5) Uani 1 1 d . . .
H23A H 0.5822 1.0784 0.1022 0.087 Uiso 1 1 calc R . .
H23B H 0.6147 1.1717 0.0723 0.087 Uiso 1 1 calc R . .
H23C H 0.6734 1.1841 0.1218 0.087 Uiso 1 1 calc R . .
C24 C 0.8478(12) 1.1748(11) 0.0783(4) 0.039(3) Uani 1 1 d . . .
C25 C 0.8725(13) 1.1690(14) 0.0326(4) 0.055(4) Uani 1 1 d . . .
H25A H 0.9404 1.2235 0.0309 0.082 Uiso 1 1 calc R . .
H25B H 0.8081 1.1795 0.0117 0.082 Uiso 1 1 calc R . .
H25C H 0.8844 1.1005 0.0264 0.082 Uiso 1 1 calc R . .
C26 C 0.8528(14) 1.2879(12) 0.0925(5) 0.057(4) Uani 1 1 d . . .
H26A H 0.8419 1.2907 0.1220 0.085 Uiso 1 1 calc R . .
H26B H 0.7930 1.3113 0.0738 0.085 Uiso 1 1 calc R . .
H26C H 0.9265 1.3334 0.0909 0.085 Uiso 1 1 calc R . .
C27 C 0.9817(9) 1.0273(9) 0.1695(4) 0.028(3) Uani 1 1 d . . .
C28 C 1.0086(9) 0.9423(8) 0.2325(4) 0.023(2) Uani 1 1 d . . .
C29 C 1.1232(10) 0.9498(9) 0.2322(4) 0.031(3) Uani 1 1 d . . .
H29 H 1.1691 0.9230 0.2541 0.037 Uiso 1 1 calc R . .
C30 C 1.1675(10) 0.9990(10) 0.1979(4) 0.036(3) Uani 1 1 d . . .
H30 H 1.2445 1.0069 0.1967 0.043 Uiso 1 1 calc R . .
C31 C 1.0940(11) 1.0366(10) 0.1650(4) 0.036(3) Uani 1 1 d . . .
H31 H 1.1202 1.0667 0.1410 0.044 Uiso 1 1 calc R . .
C32 C 0.9575(9) 0.8897(8) 0.2678(3) 0.024(2) Uani 1 1 d . . .
C33 C 0.8260(10) 0.7803(9) 0.3054(4) 0.029(3) Uani 1 1 d . . .
C34 C 0.7164(11) 0.7908(12) 0.3186(4) 0.045(3) Uani 1 1 d . . .
H34A H 0.7195 0.8647 0.3232 0.068 Uiso 1 1 calc R . .
H34B H 0.7089 0.7562 0.3451 0.068 Uiso 1 1 calc R . .
H34C H 0.6513 0.7580 0.2960 0.068 Uiso 1 1 calc R . .
C35 C 0.8166(12) 0.6663(10) 0.2909(4) 0.039(3) Uani 1 1 d . . .
H35A H 0.7529 0.6430 0.2667 0.059 Uiso 1 1 calc R . .
H35B H 0.8043 0.6218 0.3145 0.059 Uiso 1 1 calc R . .
H35C H 0.8865 0.6619 0.2823 0.059 Uiso 1 1 calc R . .
C36 C 0.9391(10) 0.8346(10) 0.3385(4) 0.032(3) Uani 1 1 d . . .
C37 C 0.9901(12) 0.7596(12) 0.3686(4) 0.047(4) Uani 1 1 d . . .
H37A H 1.0026 0.7034 0.3514 0.070 Uiso 1 1 calc R . .
H37B H 0.9376 0.7299 0.3869 0.070 Uiso 1 1 calc R . .
H37C H 1.0622 0.7985 0.3863 0.070 Uiso 1 1 calc R . .
C38 C 0.9349(13) 0.9316(13) 0.3651(5) 0.057(4) Uani 1 1 d . . .
H38A H 1.0091 0.9615 0.3834 0.085 Uiso 1 1 calc R . .
H38B H 0.8783 0.9111 0.3828 0.085 Uiso 1 1 calc R . .
H38C H 0.9145 0.9835 0.3459 0.085 Uiso 1 1 calc R . .
C39 C 0.1996(10) 0.5480(10) 0.3003(4) 0.033(3) Uani 1 1 d . B .
C40 C 0.2430(10) 0.4685(9) 0.3295(4) 0.026(2) Uani 1 1 d . . .
C41 C 0.3594(10) 0.4783(9) 0.3396(4) 0.029(3) Uani 1 1 d . B .
H41 H 0.4091 0.5365 0.3308 0.035 Uiso 1 1 calc R . .
C42 C 0.4056(10) 0.4016(8) 0.3633(4) 0.025(2) Uani 1 1 d . . .
C43 C 0.5342(10) 0.4078(10) 0.3685(4) 0.035(3) Uani 1 1 d . B .
C54 C 1.0175(12) 0.6378(12) 0.1972(5) 0.043(3) Uani 1 1 d . . .
C55 C 0.9476(9) 0.7042(9) 0.1691(4) 0.028(3) Uani 1 1 d . . .
C56 C 0.9713(11) 0.7320(10) 0.1286(4) 0.036(3) Uani 1 1 d . . .
H56 H 1.0251 0.7040 0.1183 0.043 Uiso 1 1 calc R . .
C57 C 0.9196(11) 0.7983(10) 0.1030(4) 0.037(3) Uani 1 1 d . . .
C58 C 0.9620(13) 0.8328(14) 0.0618(5) 0.052(4) Uani 1 1 d . . .
C59 C 0.6294(14) 0.4704(11) 0.0765(5) 0.052(4) Uani 1 1 d . . .
C60 C 0.6087(12) 0.5755(10) 0.0880(4) 0.040(3) Uani 1 1 d . . .
C61 C 0.5119(14) 0.6045(11) 0.0659(5) 0.049(4) Uani 1 1 d . . .
H61 H 0.4579 0.5552 0.0456 0.059 Uiso 1 1 calc R . .
C62 C 0.4930(12) 0.7013(13) 0.0725(5) 0.049(4) Uani 1 1 d . . .
C63 C 0.3895(12) 0.7316(13) 0.0454(5) 0.054(4) Uani 1 1 d . . .
C64 C 0.4745(14) 0.5098(12) 0.2166(6) 0.054(4) Uani 1 1 d . . .
C65 C 0.5114(11) 0.6239(10) 0.2029(4) 0.037(3) Uani 1 1 d . . .
C66 C 0.4422(12) 0.6927(10) 0.2087(5) 0.047(4) Uani 1 1 d . . .
H66 H 0.3781 0.6680 0.2210 0.057 Uiso 1 1 calc R . .
C67 C 0.4680(10) 0.7984(11) 0.1963(4) 0.038(3) Uani 1 1 d . . .
C68 C 0.3852(11) 0.8615(12) 0.2022(6) 0.053(4) Uani 1 1 d . . .
F7 F 0.3066(12) 0.7098(9) 0.4792(6) 0.090(6) Uani 0.580(5) 1 d PD B 1
F8 F 0.4175(10) 0.6078(11) 0.4869(5) 0.069(4) Uani 0.580(5) 1 d PD B 1
F9 F 0.3802(14) 0.6755(12) 0.4271(5) 0.066(3) Uani 0.580(5) 1 d PD B 1
F10 F -0.0966(12) 0.5553(10) 0.4538(5) 0.077(4) Uani 0.580(5) 1 d PD B 1
F11 F -0.1680(10) 0.3890(9) 0.4405(5) 0.064(4) Uani 0.580(5) 1 d PD B 1
F12 F -0.1521(11) 0.4900(12) 0.3884(4) 0.069(4) Uani 0.580(5) 1 d PD B 1
F13 F 0.2640(13) 0.2814(13) 0.5804(3) 0.107(7) Uani 0.580(5) 1 d PD B 1
F14 F 0.3737(11) 0.2128(11) 0.5508(5) 0.083(6) Uani 0.580(5) 1 d PD B 1
F15 F 0.3766(9) 0.3755(9) 0.5443(4) 0.071(4) Uani 0.580(5) 1 d PD B 1
F16 F -0.1065(12) 0.0647(15) 0.5148(5) 0.095(6) Uani 0.580(5) 1 d PD B 1
F17 F -0.1769(9) 0.1688(12) 0.4750(7) 0.108(7) Uani 0.580(5) 1 d PD B 1
F18 F -0.1630(12) 0.0259(11) 0.4480(6) 0.062(4) Uani 0.580(5) 1 d PD B 1
O11 O 0.2589(11) 0.4569(9) 0.4313(4) 0.0273(17) Uani 0.580(5) 1 d PDU B 1
O12 O 0.0204(13) 0.3669(10) 0.4135(4) 0.043(6) Uani 0.580(5) 1 d PD B 1
O13 O 0.2524(5) 0.2697(10) 0.4697(3) 0.021(4) Uani 0.580(5) 1 d PDU B 1
O14 O 0.0219(11) 0.1723(11) 0.4310(4) 0.029(2) Uani 0.580(5) 1 d PD B 1
C44 C 0.3325(9) 0.6315(9) 0.4592(4) 0.046(4) Uani 0.580(5) 1 d PD B 1
C45 C 0.2293(8) 0.5358(7) 0.4429(3) 0.0273(18) Uani 0.580(5) 1 d PD B 1
C46 C 0.1181(8) 0.5428(11) 0.4421(3) 0.045(5) Uani 0.580(5) 1 d PD B 1
H46 H 0.1069 0.6068 0.4517 0.054 Uiso 0.580(5) 1 calc PR B 1
C47 C 0.0224(7) 0.4583(8) 0.4276(3) 0.034(4) Uani 0.580(5) 1 d PD B 1
C48 C -0.0988(9) 0.4729(10) 0.4278(4) 0.073(12) Uani 0.580(5) 1 d PD B 1
C49 C 0.3070(8) 0.2810(8) 0.5450(3) 0.033(7) Uani 0.580(5) 1 d PD B 1
C50 C 0.2131(7) 0.2460(6) 0.5029(3) 0.029(4) Uani 0.580(5) 1 d PD B 1
C51 C 0.1023(8) 0.1954(6) 0.5061(4) 0.036(4) Uani 0.580(5) 1 d PD B 1
H51 H 0.0861 0.1831 0.5336 0.043 Uiso 0.580(5) 1 calc PR B 1
C52 C 0.0138(7) 0.1618(6) 0.4698(3) 0.028(4) Uani 0.580(5) 1 d PD B 1
C53 C -0.1071(9) 0.1059(9) 0.4766(4) 0.043(3) Uani 0.580(5) 1 d PD B 1
F7' F 0.4280(12) 0.6687(14) 0.4997(6) 0.090(6) Uani 0.420(5) 1 d PD B 2
F8' F 0.2586(13) 0.6667(12) 0.4692(8) 0.069(4) Uani 0.420(5) 1 d PD B 2
F9' F 0.3823(19) 0.6634(16) 0.4315(6) 0.066(3) Uani 0.420(5) 1 d PD B 2
F10' F 0.3747(13) 0.3510(13) 0.5776(5) 0.077(4) Uani 0.420(5) 1 d PD B 2
F11' F 0.3595(15) 0.2041(12) 0.5424(7) 0.064(4) Uani 0.420(5) 1 d PD B 2
F12' F 0.2087(11) 0.2435(14) 0.5553(6) 0.069(4) Uani 0.420(5) 1 d PD B 2
F13' F -0.1560(15) 0.4775(18) 0.4610(6) 0.107(7) Uani 0.420(5) 1 d PD B 2
F14' F -0.0010(14) 0.5689(10) 0.4500(7) 0.083(6) Uani 0.420(5) 1 d PD B 2
F15' F -0.1350(17) 0.5046(16) 0.3980(6) 0.071(4) Uani 0.420(5) 1 d PD B 2
F16' F -0.2139(12) 0.114(2) 0.4817(7) 0.095(6) Uani 0.420(5) 1 d PD B 2
F17' F -0.0537(16) 0.0897(17) 0.5124(7) 0.108(7) Uani 0.420(5) 1 d PD B 2
F18' F -0.139(2) 0.0111(11) 0.4512(8) 0.062(4) Uani 0.420(5) 1 d PD B 2
O11' O 0.2742(3) 0.4602(13) 0.4263(5) 0.0273(17) Uani 0.420(5) 1 d PDU B 2
O12' O 0.2554(7) 0.2712(18) 0.4701(5) 0.043(6) Uani 0.420(5) 1 d PD B 2
O13' O 0.0425(5) 0.3913(15) 0.4137(5) 0.021(4) Uani 0.420(5) 1 d PDU B 2
O14' O 0.0262(11) 0.1696(17) 0.4354(5) 0.029(2) Uani 0.420(5) 1 d PD B 2
C44' C 0.3450(7) 0.6242(10) 0.4661(5) 0.046(4) Uani 0.420(5) 1 d PD B 2
C45' C 0.3117(5) 0.5022(9) 0.4641(4) 0.0273(18) Uani 0.420(5) 1 d PDU B 2
C46' C 0.3243(8) 0.4492(11) 0.5020(6) 0.045(5) Uani 0.420(5) 1 d PD B 2
H46' H 0.3533 0.4887 0.5285 0.054 Uiso 0.420(5) 1 calc PR B 2
C47' C 0.2951(7) 0.3392(11) 0.5014(5) 0.034(4) Uani 0.420(5) 1 d PD B 2
C48' C 0.3108(11) 0.2840(11) 0.5444(5) 0.073(12) Uani 0.420(5) 1 d PD B 2
C49' C -0.0812(11) 0.4812(10) 0.4357(5) 0.033(7) Uani 0.420(5) 1 d PD B 2
C50' C -0.0378(7) 0.3812(9) 0.4335(3) 0.029(4) Uani 0.420(5) 1 d PD B 2
C51' C -0.0859(12) 0.2909(9) 0.4522(4) 0.036(4) Uani 0.420(5) 1 d PD B 2
H51' H -0.1458 0.2925 0.4662 0.043 Uiso 0.420(5) 1 calc PR B 2
C52' C -0.0507(9) 0.1971(9) 0.4514(4) 0.028(4) Uani 0.420(5) 1 d PD B 2
C53' C -0.1143(13) 0.1028(11) 0.4741(5) 0.043(3) Uani 0.420(5) 1 d PD B 2
C70 C 1.205(4) 0.467(5) 1.0941(12) 0.116(6) Uani 0.50 1 d PDU C -1
H70A H 1.1814 0.4288 1.1180 0.174 Uiso 0.50 1 calc PR C -1
H70B H 1.2774 0.5182 1.1042 0.174 Uiso 0.50 1 calc PR C -1
H70C H 1.2121 0.4185 1.0722 0.174 Uiso 0.50 1 calc PR C -1
C71 C 1.113(4) 0.526(4) 1.0746(10) 0.116(6) Uani 0.50 1 d PDU C -1
H71A H 1.0529 0.5157 1.0913 0.139 Uiso 0.50 1 calc PR C -1
H71B H 1.1481 0.6016 1.0747 0.139 Uiso 0.50 1 calc PR C -1
C72 C 1.064(5) 0.478(5) 1.0278(10) 0.116(6) Uani 0.50 1 d PDU C -1
H72A H 1.1236 0.4907 1.0110 0.139 Uiso 0.50 1 calc PR C -1
H72B H 1.0322 0.4017 1.0278 0.139 Uiso 0.50 1 calc PR C -1
C73 C 0.969(4) 0.531(4) 1.0081(9) 0.116(6) Uani 0.50 1 d PDU C -1
H73A H 0.9966 0.6073 1.0128 0.139 Uiso 0.50 1 calc PR C -1
H73B H 0.9027 0.5075 1.0216 0.139 Uiso 0.50 1 calc PR C -1
C74 C 0.935(5) 0.498(5) 0.9591(10) 0.116(6) Uani 0.50 1 d PDU C -1
H74A H 1.0014 0.5174 0.9457 0.139 Uiso 0.50 1 calc PR C -1
H74B H 0.9024 0.4215 0.9542 0.139 Uiso 0.50 1 calc PR C -1
C75 C 0.845(4) 0.557(4) 0.9397(10) 0.116(6) Uani 0.50 1 d PDU C -1
H75A H 0.8781 0.6333 0.9434 0.139 Uiso 0.50 1 calc PR C -1
H75B H 0.7796 0.5401 0.9541 0.139 Uiso 0.50 1 calc PR C -1
C76 C 0.805(4) 0.521(5) 0.8912(10) 0.116(6) Uani 0.50 1 d PDU C -1
H76A H 0.8620 0.5573 0.8757 0.174 Uiso 0.50 1 calc PR C -1
H76B H 0.7329 0.5361 0.8800 0.174 Uiso 0.50 1 calc PR C -1
H76C H 0.7969 0.4453 0.8876 0.174 Uiso 0.50 1 calc PR C -1
C69 C 0.301(3) 0.186(3) 0.0805(11) 0.068(9) Uani 0.50 1 d PU . .
H69A H 0.3423 0.2268 0.0604 0.081 Uiso 0.50 1 calc PR . .
H69B H 0.2278 0.2041 0.0792 0.081 Uiso 0.50 1 calc PR . .


_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 O13 2.354(10) . ?
Gd1 O1 2.361(8) . ?
Gd1 O9 2.363(7) . ?
Gd1 O12' 2.373(16) . ?
Gd1 O3 2.374(7) . ?
Gd1 O13' 2.386(14) . ?
Gd1 O14 2.382(11) . ?
Gd1 O12 2.394(12) . ?
Gd1 O10 2.398(7) . ?
Gd1 O11 2.401(11) . ?
Gd1 O11' 2.430(13) . ?
Gd1 O14' 2.448(15) . ?
Gd2 O5 2.345(8) . ?
Gd2 O7 2.360(8) . ?
Gd2 O15 2.365(7) . ?
Gd2 O19 2.367(7) . ?
Gd2 O18 2.368(8) . ?
Gd2 O20 2.388(8) . ?
Gd2 O17 2.397(8) . ?
Gd2 O16 2.404(7) . ?
Cl1 C69 1.71(4) . ?
Cl2 C69 1.83(4) . ?
F1 C39 1.324(14) . ?
F2 C39 1.341(15) . ?
F3 C39 1.338(14) . ?
F4 C43 1.295(15) . ?
F5 C43 1.335(14) . ?
F6 C43 1.340(15) . ?
F19 C54 1.325(17) . ?
F20 C54 1.323(14) . ?
F21 C54 1.311(15) . ?
F22 C58 1.358(18) . ?
F23 C58 1.335(16) . ?
F24 C58 1.286(18) . ?
F25 C59 1.356(18) . ?
F26 C59 1.319(18) . ?
F27 C59 1.303(18) . ?
F28 C63 1.339(17) . ?
F29 C63 1.351(19) . ?
F30 C63 1.304(18) . ?
F31 C64 1.325(17) . ?
F32 C64 1.280(18) . ?
F33 C64 1.31(2) . ?
F34 C68 1.290(18) . ?
F35 C68 1.368(18) . ?
F36 C68 1.321(17) . ?
O1 N1 1.307(11) . ?
O2 N2 1.251(12) . ?
O3 N4 1.285(11) . ?
O4 N5 1.260(12) . ?
O5 N6 1.277(12) . ?
O6 N7 1.258(13) . ?
O7 N9 1.306(11) . ?
O8 N10 1.293(12) . ?
O9 C40 1.258(13) . ?
O10 C42 1.262(13) . ?
O15 C55 1.248(13) . ?
O16 C57 1.256(14) . ?
O17 C60 1.244(16) . ?
O18 C62 1.261(17) . ?
O19 C65 1.256(14) . ?
O20 C67 1.238(14) . ?
N1 C1 1.321(14) . ?
N1 C2 1.523(9) . ?
N1 C2' 1.525(10) . ?
N2 C1 1.385(13) . ?
N2 C5' 1.519(10) . ?
N2 C5 1.525(10) . ?
N3 C9 1.330(13) . ?
N3 C8 1.375(13) . ?
N4 C13 1.326(14) . ?
N4 C14 1.515(13) . ?
N5 C13 1.384(14) . ?
N5 C17 1.507(14) . ?
N6 C20 1.342(14) . ?
N6 C21 1.506(14) . ?
N7 C20 1.368(14) . ?
N7 C24 1.510(15) . ?
N8 C27 1.345(14) . ?
N8 C28 1.357(13) . ?
N9 C32 1.338(14) . ?
N9 C33 1.512(14) . ?
N10 C32 1.362(14) . ?
N10 C36 1.506(14) . ?
C1 C8 1.475(14) . ?
C2 C4 1.530(10) . ?
C2 C3 1.531(10) . ?
C2 C5 1.534(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.534(9) . ?
C5 C6 1.536(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C2' C5' 1.529(10) . ?
C2' C4' 1.530(10) . ?
C2' C3' 1.532(10) . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C5' C6' 1.527(10) . ?
C5' C7' 1.530(10) . ?
C6' H6'1 0.9600 . ?
C6' H6'2 0.9600 . ?
C6' H6'3 0.9600 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8 C12 1.378(15) . ?
C9 C10 1.374(15) . ?
C9 C13 1.488(15) . ?
C10 C11 1.416(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C17 1.528(16) . ?
C14 C15 1.529(16) . ?
C14 C16 1.532(18) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.521(18) . ?
C17 C19 1.532(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C27 1.475(15) . ?
C21 C22 1.507(19) . ?
C21 C23 1.534(17) . ?
C21 C24 1.562(18) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.51(2) . ?
C24 C25 1.528(17) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C31 1.383(16) . ?
C28 C29 1.383(15) . ?
C28 C32 1.471(15) . ?
C29 C30 1.394(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.409(17) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C35 1.513(17) . ?
C33 C34 1.514(17) . ?
C33 C36 1.557(16) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.518(18) . ?
C36 C37 1.528(17) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.518(15) . ?
C40 C41 1.370(16) . ?
C41 C42 1.417(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.531(16) . ?
C54 C55 1.534(15) . ?
C55 C56 1.395(16) . ?
C56 C57 1.373(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.519(19) . ?
C59 C60 1.501(17) . ?
C60 C61 1.390(19) . ?
C61 C62 1.35(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.524(18) . ?
C64 C65 1.535(18) . ?
C65 C66 1.406(17) . ?
C66 C67 1.412(18) . ?
C66 H66 0.9300 . ?
C67 C68 1.487(17) . ?
F7 C44 1.321(9) . ?
F8 C44 1.321(9) . ?
F9 C44 1.330(9) . ?
F10 C48 1.327(9) . ?
F11 C48 1.324(9) . ?
F12 C48 1.331(9) . ?
F13 C49 1.320(7) . ?
F14 C49 1.338(7) . ?
F15 C49 1.314(7) . ?
F16 C53 1.322(7) . ?
F17 C53 1.315(7) . ?
F18 C53 1.315(7) . ?
O11 C45 1.239(9) . ?
O12 C47 1.252(9) . ?
O13 C50 1.243(9) . ?
O14 C52 1.247(9) . ?
C44 C45 1.534(8) . ?
C45 C46 1.381(9) . ?
C46 C47 1.387(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.542(8) . ?
C49 C50 1.551(8) . ?
C50 C51 1.376(9) . ?
C51 C52 1.390(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.535(8) . ?
F7' C44' 1.323(10) . ?
F8' C44' 1.325(9) . ?
F9' C44' 1.322(10) . ?
F10' C48' 1.330(10) . ?
F11' C48' 1.326(9) . ?
F12' C48' 1.341(9) . ?
F13' C49' 1.316(10) . ?
F14' C49' 1.312(9) . ?
F15' C49' 1.319(10) . ?
F16' C53' 1.328(10) . ?
F17' C53' 1.322(10) . ?
F18' C53' 1.318(10) . ?
O11' C45' 1.248(9) . ?
O12' C47' 1.247(10) . ?
O13' C50' 1.244(9) . ?
O14' C52' 1.267(10) . ?
C44' C45' 1.534(8) . ?
C45' C46' 1.386(9) . ?
C46' C47' 1.385(9) . ?
C46' H46' 0.9300 . ?
C47' C48' 1.542(9) . ?
C49' C50' 1.527(8) . ?
C50' C51' 1.373(9) . ?
C51' C52' 1.391(9) . ?
C51' H51' 0.9300 . ?
C52' C53' 1.546(9) . ?
C70 C71 1.54(2) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.53(2) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.524(19) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.538(19) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.533(19) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.53(2) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 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
O13 Gd1 O1 140.3(3) . . ?
O13 Gd1 O9 142.4(3) . . ?
O1 Gd1 O9 76.0(3) . . ?
O13 Gd1 O12' 0.8(6) . . ?
O1 Gd1 O12' 141.1(5) . . ?
O9 Gd1 O12' 141.7(5) . . ?
O13 Gd1 O3 79.6(4) . . ?
O1 Gd1 O3 86.6(3) . . ?
O9 Gd1 O3 120.8(2) . . ?
O12' Gd1 O3 79.7(5) . . ?
O13 Gd1 O13' 96.6(4) . . ?
O1 Gd1 O13' 80.5(3) . . ?
O9 Gd1 O13' 77.1(5) . . ?
O12' Gd1 O13' 96.8(5) . . ?
O3 Gd1 O13' 154.7(4) . . ?
O13 Gd1 O14 72.7(4) . . ?
O1 Gd1 O14 68.5(4) . . ?
O9 Gd1 O14 137.0(4) . . ?
O12' Gd1 O14 73.4(5) . . ?
O3 Gd1 O14 81.1(4) . . ?
O13' Gd1 O14 73.9(5) . . ?
O13 Gd1 O12 97.1(4) . . ?
O1 Gd1 O12 74.6(4) . . ?
O9 Gd1 O12 82.1(3) . . ?
O12' Gd1 O12 97.4(5) . . ?
O3 Gd1 O12 146.2(4) . . ?
O13' Gd1 O12 8.7(5) . . ?
O14 Gd1 O12 66.0(4) . . ?
O13 Gd1 O10 87.1(2) . . ?
O1 Gd1 O10 123.8(3) . . ?
O9 Gd1 O10 72.1(2) . . ?
O12' Gd1 O10 86.4(3) . . ?
O3 Gd1 O10 72.4(2) . . ?
O13' Gd1 O10 132.6(4) . . ?
O14 Gd1 O10 149.3(3) . . ?
O12 Gd1 O10 141.3(4) . . ?
O13 Gd1 O11 70.0(4) . . ?
O1 Gd1 O11 137.3(4) . . ?
O9 Gd1 O11 74.3(3) . . ?
O12' Gd1 O11 69.4(6) . . ?
O3 Gd1 O11 135.3(3) . . ?
O13' Gd1 O11 63.4(4) . . ?
O14 Gd1 O11 117.8(4) . . ?
O12 Gd1 O11 71.5(5) . . ?
O10 Gd1 O11 74.1(3) . . ?
O13 Gd1 O11' 72.4(5) . . ?
O1 Gd1 O11' 138.3(4) . . ?
O9 Gd1 O11' 70.9(5) . . ?
O12' Gd1 O11' 71.8(7) . . ?
O3 Gd1 O11' 132.2(3) . . ?
O13' Gd1 O11' 68.1(4) . . ?
O14 Gd1 O11' 123.9(5) . . ?
O12 Gd1 O11' 76.4(4) . . ?
O10 Gd1 O11' 68.3(3) . . ?
O11 Gd1 O11' 6.2(5) . . ?
O13 Gd1 O14' 69.6(4) . . ?
O1 Gd1 O14' 71.5(4) . . ?
O9 Gd1 O14' 139.8(4) . . ?
O12' Gd1 O14' 70.4(5) . . ?
O3 Gd1 O14' 80.4(5) . . ?
O13' Gd1 O14' 75.0(6) . . ?
O14 Gd1 O14' 3.1(6) . . ?
O12 Gd1 O14' 67.2(5) . . ?
O10 Gd1 O14' 147.0(4) . . ?
O11 Gd1 O14' 116.3(5) . . ?
O11' Gd1 O14' 122.3(6) . . ?
O5 Gd2 O7 90.7(3) . . ?
O5 Gd2 O15 123.2(3) . . ?
O7 Gd2 O15 74.4(3) . . ?
O5 Gd2 O19 144.4(3) . . ?
O7 Gd2 O19 76.6(3) . . ?
O15 Gd2 O19 85.7(3) . . ?
O5 Gd2 O18 78.5(3) . . ?
O7 Gd2 O18 140.9(3) . . ?
O15 Gd2 O18 142.2(3) . . ?
O19 Gd2 O18 90.6(3) . . ?
O5 Gd2 O20 72.3(3) . . ?
O7 Gd2 O20 69.5(3) . . ?
O15 Gd2 O20 141.0(3) . . ?
O19 Gd2 O20 72.1(3) . . ?
O18 Gd2 O20 71.3(3) . . ?
O5 Gd2 O17 134.2(3) . . ?
O7 Gd2 O17 134.4(3) . . ?
O15 Gd2 O17 73.4(3) . . ?
O19 Gd2 O17 69.5(3) . . ?
O18 Gd2 O17 70.0(3) . . ?
O20 Gd2 O17 124.1(3) . . ?
O5 Gd2 O16 73.6(3) . . ?
O7 Gd2 O16 125.3(3) . . ?
O15 Gd2 O16 72.2(3) . . ?
O19 Gd2 O16 140.5(3) . . ?
O18 Gd2 O16 87.8(3) . . ?
O20 Gd2 O16 142.8(3) . . ?
O17 Gd2 O16 72.9(3) . . ?
N1 O1 Gd1 138.7(7) . . ?
N4 O3 Gd1 134.6(6) . . ?
N6 O5 Gd2 133.9(6) . . ?
N9 O7 Gd2 137.0(6) . . ?
C40 O9 Gd1 132.2(7) . . ?
C42 O10 Gd1 132.1(7) . . ?
C55 O15 Gd2 133.9(7) . . ?
C57 O16 Gd2 132.0(8) . . ?
C60 O17 Gd2 135.9(7) . . ?
C62 O18 Gd2 134.8(8) . . ?
C65 O19 Gd2 135.3(8) . . ?
C67 O20 Gd2 136.5(8) . . ?
O1 N1 C1 127.1(8) . . ?
O1 N1 C2 118.6(9) . . ?
C1 N1 C2 111.9(9) . . ?
O1 N1 C2' 120.1(11) . . ?
C1 N1 C2' 111.1(11) . . ?
C2 N1 C2' 30.3(9) . . ?
O2 N2 C1 126.6(9) . . ?
O2 N2 C5' 123.7(11) . . ?
C1 N2 C5' 108.7(11) . . ?
O2 N2 C5 122.4(9) . . ?
C1 N2 C5 110.3(9) . . ?
C5' N2 C5 19.0(10) . . ?
C9 N3 C8 116.6(9) . . ?
O3 N4 C13 127.5(9) . . ?
O3 N4 C14 120.3(9) . . ?
C13 N4 C14 111.7(9) . . ?
O4 N5 C13 125.9(10) . . ?
O4 N5 C17 121.9(9) . . ?
C13 N5 C17 111.9(9) . . ?
O5 N6 C20 126.5(9) . . ?
O5 N6 C21 120.3(9) . . ?
C20 N6 C21 113.0(9) . . ?
O6 N7 C20 127.3(10) . . ?
O6 N7 C24 120.3(10) . . ?
C20 N7 C24 112.3(9) . . ?
C27 N8 C28 116.0(9) . . ?
O7 N9 C32 127.7(9) . . ?
O7 N9 C33 118.5(9) . . ?
C32 N9 C33 113.2(9) . . ?
O8 N10 C32 125.7(9) . . ?
O8 N10 C36 121.0(9) . . ?
C32 N10 C36 112.2(9) . . ?
N1 C1 N2 107.0(9) . . ?
N1 C1 C8 128.1(9) . . ?
N2 C1 C8 124.8(9) . . ?
N1 C2 C4 109(2) . . ?
N1 C2 C3 110.5(12) . . ?
C4 C2 C3 112.0(9) . . ?
N1 C2 C5 98.3(9) . . ?
C4 C2 C5 115.3(19) . . ?
C3 C2 C5 111.1(13) . . ?
N2 C5 C7 109.4(13) . . ?
N2 C5 C2 99.3(9) . . ?
C7 C5 C2 114.7(13) . . ?
N2 C5 C6 107.5(13) . . ?
C7 C5 C6 111.6(9) . . ?
C2 C5 C6 113.3(14) . . ?
N1 C2' C5' 97.0(12) . . ?
N1 C2' C4' 104(3) . . ?
C5' C2' C4' 114(3) . . ?
N1 C2' C3' 112.5(17) . . ?
C5' C2' C3' 116(2) . . ?
C4' C2' C3' 112.2(10) . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2' C4' H4'1 109.5 . . ?
C2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
N2 C5' C6' 109.8(17) . . ?
N2 C5' C2' 98.4(13) . . ?
C6' C5' C2' 115(2) . . ?
N2 C5' C7' 105.7(18) . . ?
C6' C5' C7' 112.6(10) . . ?
C2' C5' C7' 113.6(19) . . ?
C5' C6' H6'1 109.5 . . ?
C5' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C5' C7' H7'1 109.5 . . ?
C5' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C5' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
N3 C8 C12 123.1(9) . . ?
N3 C8 C1 115.6(9) . . ?
C12 C8 C1 121.3(10) . . ?
N3 C9 C10 124.8(10) . . ?
N3 C9 C13 114.8(9) . . ?
C10 C9 C13 120.4(10) . . ?
C9 C10 C11 117.3(10) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C12 C11 C10 119.5(10) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C8 118.6(11) . . ?
C11 C12 H12 120.7 . . ?
C8 C12 H12 120.7 . . ?
N4 C13 N5 108.6(9) . . ?
N4 C13 C9 127.9(10) . . ?
N5 C13 C9 123.4(10) . . ?
N4 C14 C17 102.8(9) . . ?
N4 C14 C15 108.2(9) . . ?
C17 C14 C15 116.2(10) . . ?
N4 C14 C16 104.7(9) . . ?
C17 C14 C16 115.3(10) . . ?
C15 C14 C16 108.7(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 104.9(10) . . ?
N5 C17 C14 100.8(8) . . ?
C18 C17 C14 115.3(10) . . ?
N5 C17 C19 110.0(9) . . ?
C18 C17 C19 109.1(10) . . ?
C14 C17 C19 115.8(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N7 109.2(9) . . ?
N6 C20 C27 127.3(10) . . ?
N7 C20 C27 123.5(10) . . ?
N6 C21 C22 105.9(10) . . ?
N6 C21 C23 107.9(9) . . ?
C22 C21 C23 110.0(12) . . ?
N6 C21 C24 102.0(9) . . ?
C22 C21 C24 115.8(11) . . ?
C23 C21 C24 114.2(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C26 105.7(11) . . ?
N7 C24 C25 107.3(10) . . ?
C26 C24 C25 110.6(12) . . ?
N7 C24 C21 102.0(9) . . ?
C26 C24 C21 115.1(11) . . ?
C25 C24 C21 115.0(12) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 C31 124.3(10) . . ?
N8 C27 C20 117.5(9) . . ?
C31 C27 C20 118.2(11) . . ?
N8 C28 C29 124.7(10) . . ?
N8 C28 C32 115.5(9) . . ?
C29 C28 C32 119.7(10) . . ?
C28 C29 C30 117.7(11) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C29 C30 C31 119.1(10) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C27 C31 C30 118.0(11) . . ?
C27 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
N9 C32 N10 107.0(9) . . ?
N9 C32 C28 127.4(10) . . ?
N10 C32 C28 125.5(10) . . ?
N9 C33 C35 106.1(9) . . ?
N9 C33 C34 110.0(9) . . ?
C35 C33 C34 111.0(11) . . ?
N9 C33 C36 99.4(9) . . ?
C35 C33 C36 114.5(10) . . ?
C34 C33 C36 114.8(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 C38 106.6(10) . . ?
N10 C36 C37 109.3(10) . . ?
C38 C36 C37 109.6(11) . . ?
N10 C36 C33 99.8(8) . . ?
C38 C36 C33 115.5(11) . . ?
C37 C36 C33 115.0(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 C39 F3 107.0(10) . . ?
F1 C39 F2 107.2(10) . . ?
F3 C39 F2 106.1(10) . . ?
F1 C39 C40 111.5(10) . . ?
F3 C39 C40 114.4(10) . . ?
F2 C39 C40 110.2(10) . . ?
O9 C40 C41 128.5(10) . . ?
O9 C40 C39 113.4(10) . . ?
C41 C40 C39 118.2(10) . . ?
C40 C41 C42 121.4(10) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
O10 C42 C41 126.8(10) . . ?
O10 C42 C43 113.9(9) . . ?
C41 C42 C43 119.3(10) . . ?
F4 C43 F5 108.1(10) . . ?
F4 C43 F6 106.6(10) . . ?
F5 C43 F6 105.8(11) . . ?
F4 C43 C42 112.5(11) . . ?
F5 C43 C42 113.4(9) . . ?
F6 C43 C42 109.9(10) . . ?
F21 C54 F20 107.0(11) . . ?
F21 C54 F19 107.0(12) . . ?
F20 C54 F19 108.8(11) . . ?
F21 C54 C55 110.3(10) . . ?
F20 C54 C55 113.6(12) . . ?
F19 C54 C55 109.8(11) . . ?
O15 C55 C56 126.3(10) . . ?
O15 C55 C54 114.0(10) . . ?
C56 C55 C54 119.8(10) . . ?
C57 C56 C55 123.5(10) . . ?
C57 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
O16 C57 C56 127.2(12) . . ?
O16 C57 C58 114.0(11) . . ?
C56 C57 C58 118.8(11) . . ?
F24 C58 F23 108.0(13) . . ?
F24 C58 F22 104.8(13) . . ?
F23 C58 F22 107.3(13) . . ?
F24 C58 C57 113.5(12) . . ?
F23 C58 C57 113.1(12) . . ?
F22 C58 C57 109.5(13) . . ?
F27 C59 F26 110.1(13) . . ?
F27 C59 F25 107.1(13) . . ?
F26 C59 F25 104.0(13) . . ?
F27 C59 C60 112.0(13) . . ?
F26 C59 C60 113.5(13) . . ?
F25 C59 C60 109.5(12) . . ?
O17 C60 C61 124.6(12) . . ?
O17 C60 C59 115.0(12) . . ?
C61 C60 C59 120.2(13) . . ?
C62 C61 C60 122.9(14) . . ?
C62 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
O18 C62 C61 127.3(13) . . ?
O18 C62 C63 111.7(13) . . ?
C61 C62 C63 120.9(14) . . ?
F30 C63 F28 107.7(13) . . ?
F30 C63 F29 104.3(14) . . ?
F28 C63 F29 106.0(13) . . ?
F30 C63 C62 113.2(13) . . ?
F28 C63 C62 114.5(13) . . ?
F29 C63 C62 110.4(13) . . ?
F32 C64 F33 107.7(15) . . ?
F32 C64 F31 107.6(14) . . ?
F33 C64 F31 105.2(15) . . ?
F32 C64 C65 113.0(13) . . ?
F33 C64 C65 109.3(13) . . ?
F31 C64 C65 113.6(13) . . ?
O19 C65 C66 127.8(12) . . ?
O19 C65 C64 114.8(11) . . ?
C66 C65 C64 117.4(12) . . ?
C65 C66 C67 121.5(12) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
O20 C67 C66 126.1(11) . . ?
O20 C67 C68 117.5(12) . . ?
C66 C67 C68 116.3(11) . . ?
F34 C68 F36 107.2(13) . . ?
F34 C68 F35 105.0(12) . . ?
F36 C68 F35 105.4(13) . . ?
F34 C68 C67 116.2(13) . . ?
F36 C68 C67 112.7(11) . . ?
F35 C68 C67 109.5(13) . . ?
C45 O11 Gd1 136.1(9) . . ?
C47 O12 Gd1 134.8(11) . . ?
C50 O13 Gd1 132.0(5) . . ?
C52 O14 Gd1 132.9(9) . . ?
F7 C44 F8 105.6(8) . . ?
F7 C44 F9 105.1(7) . . ?
F8 C44 F9 105.1(7) . . ?
F7 C44 C45 114.0(8) . . ?
F8 C44 C45 113.8(8) . . ?
F9 C44 C45 112.4(9) . . ?
O11 C45 C46 126.7(10) . . ?
O11 C45 C44 112.5(9) . . ?
C46 C45 C44 120.8(8) . . ?
C45 C46 C47 122.6(11) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
O12 C47 C46 127.8(11) . . ?
O12 C47 C48 112.9(10) . . ?
C46 C47 C48 119.3(8) . . ?
F11 C48 F10 106.4(7) . . ?
F11 C48 F12 106.2(7) . . ?
F10 C48 F12 105.9(8) . . ?
F11 C48 C47 113.2(9) . . ?
F10 C48 C47 112.8(8) . . ?
F12 C48 C47 111.8(8) . . ?
F15 C49 F13 107.3(6) . . ?
F15 C49 F14 106.3(6) . . ?
F13 C49 F14 105.9(6) . . ?
F15 C49 C50 113.8(7) . . ?
F13 C49 C50 113.2(7) . . ?
F14 C49 C50 109.9(7) . . ?
O13 C50 C51 129.0(8) . . ?
O13 C50 C49 111.8(7) . . ?
C51 C50 C49 119.2(7) . . ?
C50 C51 C52 122.4(10) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
O14 C52 C51 126.4(10) . . ?
O14 C52 C53 114.9(9) . . ?
C51 C52 C53 118.7(7) . . ?
F17 C53 F18 105.0(7) . . ?
F17 C53 F16 104.6(7) . . ?
F18 C53 F16 104.6(7) . . ?
F17 C53 C52 113.9(7) . . ?
F18 C53 C52 114.4(8) . . ?
F16 C53 C52 113.2(7) . . ?
C45' O11' Gd1 133.0(13) . . ?
C47' O12' Gd1 131.7(16) . . ?
C50' O13' Gd1 135.8(14) . . ?
C52' O14' Gd1 126.2(14) . . ?
F9' C44' F7' 105.2(8) . . ?
F9' C44' F8' 105.1(8) . . ?
F7' C44' F8' 105.0(9) . . ?
F9' C44' C45' 113.4(10) . . ?
F7' C44' C45' 113.7(9) . . ?
F8' C44' C45' 113.5(8) . . ?
O11' C45' C46' 126.2(13) . . ?
O11' C45' C44' 113.4(12) . . ?
C46' C45' C44' 120.3(9) . . ?
C47' C46' C45' 121.9(12) . . ?
C47' C46' H46' 119.0 . . ?
C45' C46' H46' 119.0 . . ?
O12' C47' C46' 130.1(15) . . ?
O12' C47' C48' 110.0(13) . . ?
C46' C47' C48' 119.9(9) . . ?
F11' C48' F10' 107.3(8) . . ?
F11' C48' F12' 106.7(8) . . ?
F10' C48' F12' 106.4(8) . . ?
F11' C48' C47' 113.0(9) . . ?
F10' C48' C47' 112.3(9) . . ?
F12' C48' C47' 110.8(9) . . ?
F14' C49' F13' 103.9(9) . . ?
F14' C49' F15' 103.8(8) . . ?
F13' C49' F15' 103.5(9) . . ?
F14' C49' C50' 115.1(9) . . ?
F13' C49' C50' 114.8(10) . . ?
F15' C49' C50' 114.3(10) . . ?
O13' C50' C51' 125.5(14) . . ?
O13' C50' C49' 113.4(12) . . ?
C51' C50' C49' 121.1(9) . . ?
C50' C51' C52' 124.1(12) . . ?
C50' C51' H51' 118.0 . . ?
C52' C51' H51' 118.0 . . ?
O14' C52' C51' 133.3(14) . . ?
O14' C52' C53' 109.2(12) . . ?
C51' C52' C53' 117.4(9) . . ?
F18' C53' F17' 106.1(8) . . ?
F18' C53' F16' 105.8(9) . . ?
F17' C53' F16' 105.6(9) . . ?
F18' C53' C52' 113.1(10) . . ?
F17' C53' C52' 112.6(10) . . ?
F16' C53' C52' 113.0(9) . . ?
C72 C71 C70 106.4(18) . . ?
C72 C71 H71A 110.5 . . ?
C70 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
C70 C71 H71B 110.5 . . ?
H71A C71 H71B 108.6 . . ?
C73 C72 C71 107.9(18) . . ?
C73 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
C73 C72 H72B 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
C72 C73 C74 107.7(17) . . ?
C72 C73 H73A 110.2 . . ?
C74 C73 H73A 110.2 . . ?
C72 C73 H73B 110.2 . . ?
C74 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
C75 C74 C73 106.5(17) . . ?
C75 C74 H74A 110.4 . . ?
C73 C74 H74A 110.4 . . ?
C75 C74 H74B 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C74 C75 C76 106.9(18) . . ?
C74 C75 H75A 110.3 . . ?
C76 C75 H75A 110.3 . . ?
C74 C75 H75B 110.3 . . ?
C76 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
Cl1 C69 Cl2 98.0(19) . . ?
Cl1 C69 H69A 112.2 . . ?
Cl2 C69 H69A 112.2 . . ?
Cl1 C69 H69B 112.2 . . ?
Cl2 C69 H69B 112.2 . . ?
H69A C69 H69B 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Gd1 O1 N1 178.0(9) . . . . ?
O9 Gd1 O1 N1 10.1(10) . . . . ?
O12' Gd1 O1 N1 178.2(10) . . . . ?
O3 Gd1 O1 N1 -112.8(10) . . . . ?
O13' Gd1 O1 N1 89.0(11) . . . . ?
O14 Gd1 O1 N1 165.4(11) . . . . ?
O12 Gd1 O1 N1 95.5(11) . . . . ?
O10 Gd1 O1 N1 -46.6(11) . . . . ?
O11 Gd1 O1 N1 57.2(12) . . . . ?
O11' Gd1 O1 N1 48.1(12) . . . . ?
O14' Gd1 O1 N1 166.2(12) . . . . ?
O13 Gd1 O3 N4 -101.9(9) . . . . ?
O1 Gd1 O3 N4 115.5(9) . . . . ?
O9 Gd1 O3 N4 44.0(9) . . . . ?
O12' Gd1 O3 N4 -101.1(9) . . . . ?
O13' Gd1 O3 N4 174.7(10) . . . . ?
O14 Gd1 O3 N4 -175.8(9) . . . . ?
O12 Gd1 O3 N4 171.0(9) . . . . ?
O10 Gd1 O3 N4 -11.6(8) . . . . ?
O11 Gd1 O3 N4 -54.9(10) . . . . ?
O11' Gd1 O3 N4 -47.5(11) . . . . ?
O14' Gd1 O3 N4 -172.8(10) . . . . ?
O7 Gd2 O5 N6 115.9(9) . . . . ?
O15 Gd2 O5 N6 44.1(10) . . . . ?
O19 Gd2 O5 N6 -176.6(8) . . . . ?
O18 Gd2 O5 N6 -102.0(10) . . . . ?
O20 Gd2 O5 N6 -175.9(10) . . . . ?
O17 Gd2 O5 N6 -55.2(10) . . . . ?
O16 Gd2 O5 N6 -10.9(9) . . . . ?
O5 Gd2 O7 N9 -110.1(9) . . . . ?
O15 Gd2 O7 N9 14.3(9) . . . . ?
O19 Gd2 O7 N9 103.5(9) . . . . ?
O18 Gd2 O7 N9 177.4(8) . . . . ?
O20 Gd2 O7 N9 179.1(10) . . . . ?
O17 Gd2 O7 N9 60.9(10) . . . . ?
O16 Gd2 O7 N9 -39.9(10) . . . . ?
O13 Gd1 O9 C40 32.9(11) . . . . ?
O1 Gd1 O9 C40 -159.8(10) . . . . ?
O12' Gd1 O9 C40 32.3(12) . . . . ?
O3 Gd1 O9 C40 -82.4(10) . . . . ?
O13' Gd1 O9 C40 117.0(10) . . . . ?
O14 Gd1 O9 C40 165.5(10) . . . . ?
O12 Gd1 O9 C40 124.2(10) . . . . ?
O10 Gd1 O9 C40 -26.6(9) . . . . ?
O11 Gd1 O9 C40 51.3(10) . . . . ?
O11' Gd1 O9 C40 45.9(9) . . . . ?
O14' Gd1 O9 C40 163.7(11) . . . . ?
O13 Gd1 O10 C42 -124.3(10) . . . . ?
O1 Gd1 O10 C42 82.4(10) . . . . ?
O9 Gd1 O10 C42 23.9(9) . . . . ?
O12' Gd1 O10 C42 -123.9(11) . . . . ?
O3 Gd1 O10 C42 155.7(10) . . . . ?
O13' Gd1 O10 C42 -27.9(11) . . . . ?
O14 Gd1 O10 C42 -172.4(10) . . . . ?
O12 Gd1 O10 C42 -26.6(12) . . . . ?
O11 Gd1 O10 C42 -54.3(9) . . . . ?
O11' Gd1 O10 C42 -52.1(10) . . . . ?
O14' Gd1 O10 C42 -168.4(10) . . . . ?
O5 Gd2 O15 C55 -77.3(11) . . . . ?
O7 Gd2 O15 C55 -157.6(11) . . . . ?
O19 Gd2 O15 C55 125.1(11) . . . . ?
O18 Gd2 O15 C55 39.7(12) . . . . ?
O20 Gd2 O15 C55 179.3(9) . . . . ?
O17 Gd2 O15 C55 55.2(10) . . . . ?
O16 Gd2 O15 C55 -21.7(10) . . . . ?
O5 Gd2 O16 C57 155.0(11) . . . . ?
O7 Gd2 O16 C57 76.2(11) . . . . ?
O15 Gd2 O16 C57 21.1(10) . . . . ?
O19 Gd2 O16 C57 -38.0(12) . . . . ?
O18 Gd2 O16 C57 -126.3(11) . . . . ?
O20 Gd2 O16 C57 179.2(10) . . . . ?
O17 Gd2 O16 C57 -56.5(11) . . . . ?
O5 Gd2 O17 C60 -71.4(13) . . . . ?
O7 Gd2 O17 C60 121.2(12) . . . . ?
O15 Gd2 O17 C60 168.1(13) . . . . ?
O19 Gd2 O17 C60 76.6(12) . . . . ?
O18 Gd2 O17 C60 -21.9(12) . . . . ?
O20 Gd2 O17 C60 27.1(13) . . . . ?
O16 Gd2 O17 C60 -115.9(13) . . . . ?
O5 Gd2 O18 C62 166.0(13) . . . . ?
O7 Gd2 O18 C62 -117.3(13) . . . . ?
O15 Gd2 O18 C62 35.6(15) . . . . ?
O19 Gd2 O18 C62 -48.1(13) . . . . ?
O20 Gd2 O18 C62 -118.9(13) . . . . ?
O17 Gd2 O18 C62 19.8(12) . . . . ?
O16 Gd2 O18 C62 92.3(13) . . . . ?
O5 Gd2 O19 C65 6.5(13) . . . . ?
O7 Gd2 O19 C65 78.3(11) . . . . ?
O15 Gd2 O19 C65 153.3(11) . . . . ?
O18 Gd2 O19 C65 -64.3(11) . . . . ?
O20 Gd2 O19 C65 5.8(11) . . . . ?
O17 Gd2 O19 C65 -132.7(11) . . . . ?
O16 Gd2 O19 C65 -151.6(10) . . . . ?
O5 Gd2 O20 C67 171.6(13) . . . . ?
O7 Gd2 O20 C67 -90.8(12) . . . . ?
O15 Gd2 O20 C67 -67.1(13) . . . . ?
O19 Gd2 O20 C67 -8.8(12) . . . . ?
O18 Gd2 O20 C67 88.1(12) . . . . ?
O17 Gd2 O20 C67 39.7(13) . . . . ?
O16 Gd2 O20 C67 147.3(11) . . . . ?
Gd1 O1 N1 C1 49.3(17) . . . . ?
Gd1 O1 N1 C2 -111.6(12) . . . . ?
Gd1 O1 N1 C2' -146.4(12) . . . . ?
Gd1 O3 N4 C13 -51.6(15) . . . . ?
Gd1 O3 N4 C14 119.6(9) . . . . ?
Gd2 O5 N6 C20 -54.3(16) . . . . ?
Gd2 O5 N6 C21 119.2(9) . . . . ?
Gd2 O7 N9 C32 48.7(15) . . . . ?
Gd2 O7 N9 C33 -122.1(9) . . . . ?
O1 N1 C1 N2 -179.3(10) . . . . ?
C2 N1 C1 N2 -17.3(13) . . . . ?
C2' N1 C1 N2 15.3(14) . . . . ?
O1 N1 C1 C8 2.5(19) . . . . ?
C2 N1 C1 C8 164.5(11) . . . . ?
C2' N1 C1 C8 -162.9(13) . . . . ?
O2 N2 C1 N1 -177.6(11) . . . . ?
C5' N2 C1 N1 12.9(14) . . . . ?
C5 N2 C1 N1 -7.2(13) . . . . ?
O2 N2 C1 C8 0.7(18) . . . . ?
C5' N2 C1 C8 -168.8(12) . . . . ?
C5 N2 C1 C8 171.1(10) . . . . ?
O1 N1 C2 C4 -42.4(18) . . . . ?
C1 N1 C2 C4 153.9(15) . . . . ?
C2' N1 C2 C4 59(3) . . . . ?
O1 N1 C2 C3 80.9(15) . . . . ?
C1 N1 C2 C3 -82.8(14) . . . . ?
C2' N1 C2 C3 -177(3) . . . . ?
O1 N1 C2 C5 -162.8(11) . . . . ?
C1 N1 C2 C5 33.5(14) . . . . ?
C2' N1 C2 C5 -61(2) . . . . ?
O2 N2 C5 C7 -41.4(17) . . . . ?
C1 N2 C5 C7 147.7(12) . . . . ?
C5' N2 C5 C7 59(3) . . . . ?
O2 N2 C5 C2 -161.8(11) . . . . ?
C1 N2 C5 C2 27.3(13) . . . . ?
C5' N2 C5 C2 -62(3) . . . . ?
O2 N2 C5 C6 80.0(15) . . . . ?
C1 N2 C5 C6 -90.9(13) . . . . ?
C5' N2 C5 C6 -180(100) . . . . ?
N1 C2 C5 N2 -32.9(13) . . . . ?
C4 C2 C5 N2 -148.1(19) . . . . ?
C3 C2 C5 N2 82.9(13) . . . . ?
N1 C2 C5 C7 -149.4(13) . . . . ?
C4 C2 C5 C7 95(2) . . . . ?
C3 C2 C5 C7 -33.5(17) . . . . ?
N1 C2 C5 C6 80.9(14) . . . . ?
C4 C2 C5 C6 -34(2) . . . . ?
C3 C2 C5 C6 -163.3(13) . . . . ?
O1 N1 C2' C5' 157.4(13) . . . . ?
C1 N1 C2' C5' -36.0(17) . . . . ?
C2 N1 C2' C5' 62(2) . . . . ?
O1 N1 C2' C4' 40(3) . . . . ?
C1 N1 C2' C4' -153(2) . . . . ?
C2 N1 C2' C4' -56(3) . . . . ?
O1 N1 C2' C3' -81(2) . . . . ?
C1 N1 C2' C3' 85.5(18) . . . . ?
C2 N1 C2' C3' -177(3) . . . . ?
O2 N2 C5' C6' -83(2) . . . . ?
C1 N2 C5' C6' 86.3(16) . . . . ?
C5 N2 C5' C6' -176(4) . . . . ?
O2 N2 C5' C2' 155.7(13) . . . . ?
C1 N2 C5' C2' -34.5(17) . . . . ?
C5 N2 C5' C2' 63(3) . . . . ?
O2 N2 C5' C7' 38(2) . . . . ?
C1 N2 C5' C7' -152.0(15) . . . . ?
C5 N2 C5' C7' -54(3) . . . . ?
N1 C2' C5' N2 38.4(17) . . . . ?
C4' C2' C5' N2 147(3) . . . . ?
C3' C2' C5' N2 -80.7(19) . . . . ?
N1 C2' C5' C6' -78.2(18) . . . . ?
C4' C2' C5' C6' 30(3) . . . . ?
C3' C2' C5' C6' 162.6(19) . . . . ?
N1 C2' C5' C7' 149.7(16) . . . . ?
C4' C2' C5' C7' -102(3) . . . . ?
C3' C2' C5' C7' 31(2) . . . . ?
C9 N3 C8 C12 -1.3(15) . . . . ?
C9 N3 C8 C1 -179.2(9) . . . . ?
N1 C1 C8 N3 18.7(16) . . . . ?
N2 C1 C8 N3 -159.2(10) . . . . ?
N1 C1 C8 C12 -159.3(11) . . . . ?
N2 C1 C8 C12 22.8(17) . . . . ?
C8 N3 C9 C10 1.0(16) . . . . ?
C8 N3 C9 C13 -178.1(9) . . . . ?
N3 C9 C10 C11 1.1(17) . . . . ?
C13 C9 C10 C11 -179.8(10) . . . . ?
C9 C10 C11 C12 -3.1(17) . . . . ?
C10 C11 C12 C8 2.8(17) . . . . ?
N3 C8 C12 C11 -0.6(17) . . . . ?
C1 C8 C12 C11 177.2(10) . . . . ?
O3 N4 C13 N5 -179.4(9) . . . . ?
C14 N4 C13 N5 8.8(12) . . . . ?
O3 N4 C13 C9 -3.5(18) . . . . ?
C14 N4 C13 C9 -175.3(10) . . . . ?
O4 N5 C13 N4 179.8(10) . . . . ?
C17 N5 C13 N4 5.2(13) . . . . ?
O4 N5 C13 C9 3.6(17) . . . . ?
C17 N5 C13 C9 -171.0(10) . . . . ?
N3 C9 C13 N4 -17.8(16) . . . . ?
C10 C9 C13 N4 163.0(11) . . . . ?
N3 C9 C13 N5 157.6(10) . . . . ?
C10 C9 C13 N5 -21.6(16) . . . . ?
O3 N4 C14 C17 168.9(9) . . . . ?
C13 N4 C14 C17 -18.6(12) . . . . ?
O3 N4 C14 C15 45.6(14) . . . . ?
C13 N4 C14 C15 -141.9(11) . . . . ?
O3 N4 C14 C16 -70.2(12) . . . . ?
C13 N4 C14 C16 102.3(11) . . . . ?
O4 N5 C17 C18 -70.9(13) . . . . ?
C13 N5 C17 C18 104.0(10) . . . . ?
O4 N5 C17 C14 169.1(10) . . . . ?
C13 N5 C17 C14 -16.1(12) . . . . ?
O4 N5 C17 C19 46.3(15) . . . . ?
C13 N5 C17 C19 -138.9(10) . . . . ?
N4 C14 C17 N5 19.2(10) . . . . ?
C15 C14 C17 N5 137.0(10) . . . . ?
C16 C14 C17 N5 -94.1(10) . . . . ?
N4 C14 C17 C18 -93.1(11) . . . . ?
C15 C14 C17 C18 24.8(15) . . . . ?
C16 C14 C17 C18 153.6(10) . . . . ?
N4 C14 C17 C19 137.8(10) . . . . ?
C15 C14 C17 C19 -104.3(12) . . . . ?
C16 C14 C17 C19 24.6(14) . . . . ?
O5 N6 C20 N7 -178.5(11) . . . . ?
C21 N6 C20 N7 7.6(14) . . . . ?
O5 N6 C20 C27 1(2) . . . . ?
C21 N6 C20 C27 -172.8(11) . . . . ?
O6 N7 C20 N6 175.6(12) . . . . ?
C24 N7 C20 N6 0.9(14) . . . . ?
O6 N7 C20 C27 -4(2) . . . . ?
C24 N7 C20 C27 -178.7(11) . . . . ?
O5 N6 C21 C22 -65.0(13) . . . . ?
C20 N6 C21 C22 109.3(12) . . . . ?
O5 N6 C21 C23 52.7(15) . . . . ?
C20 N6 C21 C23 -132.9(12) . . . . ?
O5 N6 C21 C24 173.4(10) . . . . ?
C20 N6 C21 C24 -12.2(13) . . . . ?
O6 N7 C24 C26 -62.7(15) . . . . ?
C20 N7 C24 C26 112.4(12) . . . . ?
O6 N7 C24 C25 55.4(16) . . . . ?
C20 N7 C24 C25 -129.6(12) . . . . ?
O6 N7 C24 C21 176.7(11) . . . . ?
C20 N7 C24 C21 -8.3(13) . . . . ?
N6 C21 C24 N7 11.3(12) . . . . ?
C22 C21 C24 N7 -103.1(11) . . . . ?
C23 C21 C24 N7 127.5(11) . . . . ?
N6 C21 C24 C26 -102.5(12) . . . . ?
C22 C21 C24 C26 143.0(12) . . . . ?
C23 C21 C24 C26 13.6(16) . . . . ?
N6 C21 C24 C25 127.1(11) . . . . ?
C22 C21 C24 C25 12.7(15) . . . . ?
C23 C21 C24 C25 -116.8(13) . . . . ?
C28 N8 C27 C31 4.1(17) . . . . ?
C28 N8 C27 C20 -179.1(10) . . . . ?
N6 C20 C27 N8 -19.5(19) . . . . ?
N7 C20 C27 N8 160.1(11) . . . . ?
N6 C20 C27 C31 157.5(12) . . . . ?
N7 C20 C27 C31 -22.9(18) . . . . ?
C27 N8 C28 C29 -2.1(16) . . . . ?
C27 N8 C28 C32 179.5(10) . . . . ?
N8 C28 C29 C30 0.8(18) . . . . ?
C32 C28 C29 C30 179.1(11) . . . . ?
C28 C29 C30 C31 -1.2(18) . . . . ?
N8 C27 C31 C30 -4.7(19) . . . . ?
C20 C27 C31 C30 178.5(11) . . . . ?
C29 C30 C31 C27 3.0(19) . . . . ?
O7 N9 C32 N10 -179.7(9) . . . . ?
C33 N9 C32 N10 -8.6(12) . . . . ?
O7 N9 C32 C28 -2.0(18) . . . . ?
C33 N9 C32 C28 169.2(10) . . . . ?
O8 N10 C32 N9 -179.7(10) . . . . ?
C36 N10 C32 N9 -11.6(12) . . . . ?
O8 N10 C32 C28 2.5(17) . . . . ?
C36 N10 C32 C28 170.6(10) . . . . ?
N8 C28 C32 N9 22.0(16) . . . . ?
C29 C28 C32 N9 -156.5(11) . . . . ?
N8 C28 C32 N10 -160.6(10) . . . . ?
C29 C28 C32 N10 20.9(17) . . . . ?
O7 N9 C33 C35 76.5(12) . . . . ?
C32 N9 C33 C35 -95.5(11) . . . . ?
O7 N9 C33 C34 -43.6(14) . . . . ?
C32 N9 C33 C34 144.3(10) . . . . ?
O7 N9 C33 C36 -164.4(9) . . . . ?
C32 N9 C33 C36 23.5(12) . . . . ?
O8 N10 C36 C38 73.6(13) . . . . ?
C32 N10 C36 C38 -95.2(12) . . . . ?
O8 N10 C36 C37 -44.9(14) . . . . ?
C32 N10 C36 C37 146.4(10) . . . . ?
O8 N10 C36 C33 -165.9(9) . . . . ?
C32 N10 C36 C33 25.4(12) . . . . ?
N9 C33 C36 N10 -26.5(10) . . . . ?
C35 C33 C36 N10 86.2(11) . . . . ?
C34 C33 C36 N10 -143.8(10) . . . . ?
N9 C33 C36 C38 87.4(12) . . . . ?
C35 C33 C36 C38 -160.0(11) . . . . ?
C34 C33 C36 C38 -29.9(15) . . . . ?
N9 C33 C36 C37 -143.3(10) . . . . ?
C35 C33 C36 C37 -30.6(15) . . . . ?
C34 C33 C36 C37 99.4(13) . . . . ?
Gd1 O9 C40 C41 20.7(18) . . . . ?
Gd1 O9 C40 C39 -161.3(7) . . . . ?
F1 C39 C40 O9 51.8(15) . . . . ?
F3 C39 C40 O9 173.4(10) . . . . ?
F2 C39 C40 O9 -67.1(13) . . . . ?
F1 C39 C40 C41 -130.0(12) . . . . ?
F3 C39 C40 C41 -8.4(17) . . . . ?
F2 C39 C40 C41 111.1(12) . . . . ?
O9 C40 C41 C42 4(2) . . . . ?
C39 C40 C41 C42 -174.1(11) . . . . ?
Gd1 O10 C42 C41 -15.0(17) . . . . ?
Gd1 O10 C42 C43 166.6(7) . . . . ?
C40 C41 C42 O10 -6.5(19) . . . . ?
C40 C41 C42 C43 171.8(11) . . . . ?
O10 C42 C43 F4 -50.5(14) . . . . ?
C41 C42 C43 F4 131.0(11) . . . . ?
O10 C42 C43 F5 -173.5(10) . . . . ?
C41 C42 C43 F5 7.9(17) . . . . ?
O10 C42 C43 F6 68.2(13) . . . . ?
C41 C42 C43 F6 -110.3(12) . . . . ?
Gd2 O15 C55 C56 14.9(19) . . . . ?
Gd2 O15 C55 C54 -164.9(8) . . . . ?
F21 C54 C55 O15 -56.0(15) . . . . ?
F20 C54 C55 O15 -176.1(12) . . . . ?
F19 C54 C55 O15 61.7(14) . . . . ?
F21 C54 C55 C56 124.1(13) . . . . ?
F20 C54 C55 C56 4.0(19) . . . . ?
F19 C54 C55 C56 -118.2(13) . . . . ?
O15 C55 C56 C57 6(2) . . . . ?
C54 C55 C56 C57 -174.5(13) . . . . ?
Gd2 O16 C57 C56 -14(2) . . . . ?
Gd2 O16 C57 C58 166.9(9) . . . . ?
C55 C56 C57 O16 -6(2) . . . . ?
C55 C56 C57 C58 173.2(13) . . . . ?
O16 C57 C58 F24 48.0(18) . . . . ?
C56 C57 C58 F24 -130.8(14) . . . . ?
O16 C57 C58 F23 171.6(13) . . . . ?
C56 C57 C58 F23 -7(2) . . . . ?
O16 C57 C58 F22 -68.8(16) . . . . ?
C56 C57 C58 F22 112.4(15) . . . . ?
Gd2 O17 C60 C61 19(2) . . . . ?
Gd2 O17 C60 C59 -166.9(9) . . . . ?
F27 C59 C60 O17 -61.2(17) . . . . ?
F26 C59 C60 O17 173.3(13) . . . . ?
F25 C59 C60 O17 57.5(18) . . . . ?
F27 C59 C60 C61 113.3(16) . . . . ?
F26 C59 C60 C61 -12(2) . . . . ?
F25 C59 C60 C61 -128.0(15) . . . . ?
O17 C60 C61 C62 -1(2) . . . . ?
C59 C60 C61 C62 -175.0(15) . . . . ?
Gd2 O18 C62 C61 -16(2) . . . . ?
Gd2 O18 C62 C63 167.5(9) . . . . ?
C60 C61 C62 O18 0(3) . . . . ?
C60 C61 C62 C63 176.1(14) . . . . ?
O18 C62 C63 F30 -52.7(19) . . . . ?
C61 C62 C63 F30 130.2(16) . . . . ?
O18 C62 C63 F28 -176.7(13) . . . . ?
C61 C62 C63 F28 6(2) . . . . ?
O18 C62 C63 F29 63.8(18) . . . . ?
C61 C62 C63 F29 -113.3(17) . . . . ?
Gd2 O19 C65 C66 -6(2) . . . . ?
Gd2 O19 C65 C64 176.7(9) . . . . ?
F32 C64 C65 O19 -49.6(19) . . . . ?
F33 C64 C65 O19 70.3(17) . . . . ?
F31 C64 C65 O19 -172.6(14) . . . . ?
F32 C64 C65 C66 132.4(15) . . . . ?
F33 C64 C65 C66 -107.7(16) . . . . ?
F31 C64 C65 C66 9(2) . . . . ?
O19 C65 C66 C67 4(2) . . . . ?
C64 C65 C66 C67 -178.8(14) . . . . ?
Gd2 O20 C67 C66 11(2) . . . . ?
Gd2 O20 C67 C68 -172.3(9) . . . . ?
C65 C66 C67 O20 -6(2) . . . . ?
C65 C66 C67 C68 177.3(14) . . . . ?
O20 C67 C68 F34 -144.6(14) . . . . ?
C66 C67 C68 F34 32(2) . . . . ?
O20 C67 C68 F36 -20(2) . . . . ?
C66 C67 C68 F36 156.4(14) . . . . ?
O20 C67 C68 F35 96.7(16) . . . . ?
C66 C67 C68 F35 -86.5(17) . . . . ?
O13 Gd1 O11 C45 -112.2(9) . . . . ?
O1 Gd1 O11 C45 32.1(12) . . . . ?
O9 Gd1 O11 C45 79.6(9) . . . . ?
O12' Gd1 O11 C45 -112.8(10) . . . . ?
O3 Gd1 O11 C45 -162.2(7) . . . . ?
O13' Gd1 O11 C45 -3.5(8) . . . . ?
O14 Gd1 O11 C45 -55.7(10) . . . . ?
O12 Gd1 O11 C45 -7.1(11) . . . . ?
O10 Gd1 O11 C45 155.0(10) . . . . ?
O11' Gd1 O11 C45 135(6) . . . . ?
O14' Gd1 O11 C45 -58.7(10) . . . . ?
O13 Gd1 O12 C47 72.9(9) . . . . ?
O1 Gd1 O12 C47 -146.7(10) . . . . ?
O9 Gd1 O12 C47 -69.1(9) . . . . ?
O12' Gd1 O12 C47 72.2(10) . . . . ?
O3 Gd1 O12 C47 154.7(6) . . . . ?
O13' Gd1 O12 C47 -15(3) . . . . ?
O14 Gd1 O12 C47 140.4(10) . . . . ?
O10 Gd1 O12 C47 -21.3(13) . . . . ?
O11 Gd1 O12 C47 6.9(10) . . . . ?
O11' Gd1 O12 C47 3.0(8) . . . . ?
O14' Gd1 O12 C47 137.3(11) . . . . ?
O1 Gd1 O13 C50 -33.4(12) . . . . ?
O9 Gd1 O13 C50 127.2(7) . . . . ?
O12' Gd1 O13 C50 155(53) . . . . ?
O3 Gd1 O13 C50 -104.9(9) . . . . ?
O13' Gd1 O13 C50 49.8(9) . . . . ?
O14 Gd1 O13 C50 -21.0(10) . . . . ?
O12 Gd1 O13 C50 41.1(9) . . . . ?
O10 Gd1 O13 C50 -177.6(9) . . . . ?
O11 Gd1 O13 C50 108.3(9) . . . . ?
O11' Gd1 O13 C50 114.3(9) . . . . ?
O14' Gd1 O13 C50 -21.4(7) . . . . ?
O13 Gd1 O14 C52 21.5(10) . . . . ?
O1 Gd1 O14 C52 -167.0(10) . . . . ?
O9 Gd1 O14 C52 -130.5(8) . . . . ?
O12' Gd1 O14 C52 21.4(7) . . . . ?
O3 Gd1 O14 C52 103.2(9) . . . . ?
O13' Gd1 O14 C52 -81.0(9) . . . . ?
O12 Gd1 O14 C52 -84.8(9) . . . . ?
O10 Gd1 O14 C52 72.6(11) . . . . ?
O11 Gd1 O14 C52 -33.7(10) . . . . ?
O11' Gd1 O14 C52 -32.3(11) . . . . ?
O14' Gd1 O14 C52 28(12) . . . . ?
Gd1 O11 C45 C46 5.8(9) . . . . ?
Gd1 O11 C45 C44 -174.2(9) . . . . ?
F7 C44 C45 O11 -168.1(10) . . . . ?
F8 C44 C45 O11 -46.9(9) . . . . ?
F9 C44 C45 O11 72.4(9) . . . . ?
F7 C44 C45 C46 11.9(10) . . . . ?
F8 C44 C45 C46 133.1(9) . . . . ?
F9 C44 C45 C46 -107.6(9) . . . . ?
O11 C45 C46 C47 0.00(3) . . . . ?
C44 C45 C46 C47 180.000(16) . . . . ?
Gd1 O12 C47 C46 -5.7(9) . . . . ?
Gd1 O12 C47 C48 174.3(9) . . . . ?
C45 C46 C47 O12 0.00(3) . . . . ?
C45 C46 C47 C48 180.000(17) . . . . ?
O12 C47 C48 F11 40.4(8) . . . . ?
C46 C47 C48 F11 -139.6(8) . . . . ?
O12 C47 C48 F10 161.3(9) . . . . ?
C46 C47 C48 F10 -18.7(9) . . . . ?
O12 C47 C48 F12 -79.5(8) . . . . ?
C46 C47 C48 F12 100.5(8) . . . . ?
Gd1 O13 C50 C51 17.2(8) . . . . ?
Gd1 O13 C50 C49 -162.8(8) . . . . ?
F15 C49 C50 O13 41.4(8) . . . . ?
F13 C49 C50 O13 164.2(9) . . . . ?
F14 C49 C50 O13 -77.6(8) . . . . ?
F15 C49 C50 C51 -138.6(8) . . . . ?
F13 C49 C50 C51 -15.8(9) . . . . ?
F14 C49 C50 C51 102.4(8) . . . . ?
O13 C50 C51 C52 0.00(3) . . . . ?
C49 C50 C51 C52 180.001(15) . . . . ?
Gd1 O14 C52 C51 -17.2(8) . . . . ?
Gd1 O14 C52 C53 162.8(8) . . . . ?
C50 C51 C52 O14 0.00(3) . . . . ?
C50 C51 C52 C53 180.001(17) . . . . ?
O14 C52 C53 F17 -81.7(10) . . . . ?
C51 C52 C53 F17 98.3(10) . . . . ?
O14 C52 C53 F18 39.1(9) . . . . ?
C51 C52 C53 F18 -140.9(9) . . . . ?
O14 C52 C53 F16 158.9(10) . . . . ?
C51 C52 C53 F16 -21.1(10) . . . . ?
O13 Gd1 O11' C45' -22.0(7) . . . . ?
O1 Gd1 O11' C45' 127.0(9) . . . . ?
O9 Gd1 O11' C45' 166.3(8) . . . . ?
O12' Gd1 O11' C45' -22.5(8) . . . . ?
O3 Gd1 O11' C45' -79.1(7) . . . . ?
O13' Gd1 O11' C45' 82.9(8) . . . . ?
O14 Gd1 O11' C45' 31.9(10) . . . . ?
O12 Gd1 O11' C45' 80.1(7) . . . . ?
O10 Gd1 O11' C45' -116.0(9) . . . . ?
O11 Gd1 O11' C45' 44(5) . . . . ?
O14' Gd1 O11' C45' 28.7(10) . . . . ?
O13 Gd1 O12' C47' -118(52) . . . . ?
O1 Gd1 O12' C47' -125.8(11) . . . . ?
O9 Gd1 O12' C47' 35.4(9) . . . . ?
O3 Gd1 O12' C47' 162.9(8) . . . . ?
O13' Gd1 O12' C47' -42.4(9) . . . . ?
O14 Gd1 O12' C47' -113.4(7) . . . . ?
O12 Gd1 O12' C47' -51.2(8) . . . . ?
O10 Gd1 O12' C47' 90.1(8) . . . . ?
O11 Gd1 O12' C47' 15.8(8) . . . . ?
O11' Gd1 O12' C47' 21.9(8) . . . . ?
O14' Gd1 O12' C47' -113.7(9) . . . . ?
O13 Gd1 O13' C50' -63.6(9) . . . . ?
O1 Gd1 O13' C50' 76.4(9) . . . . ?
O9 Gd1 O13' C50' 154.1(9) . . . . ?
O12' Gd1 O13' C50' -64.3(10) . . . . ?
O3 Gd1 O13' C50' 16.0(16) . . . . ?
O14 Gd1 O13' C50' 6.2(8) . . . . ?
O12 Gd1 O13' C50' 30(4) . . . . ?
O10 Gd1 O13' C50' -155.8(7) . . . . ?
O11 Gd1 O13' C50' -127.2(11) . . . . ?
O11' Gd1 O13' C50' -131.6(10) . . . . ?
O14' Gd1 O13' C50' 3.2(11) . . . . ?
O13 Gd1 O14' C52' 100.5(9) . . . . ?
O1 Gd1 O14' C52' -87.5(8) . . . . ?
O9 Gd1 O14' C52' -50.0(11) . . . . ?
O12' Gd1 O14' C52' 100.4(9) . . . . ?
O3 Gd1 O14' C52' -177.2(8) . . . . ?
O13' Gd1 O14' C52' -2.7(9) . . . . ?
O14 Gd1 O14' C52' -73(13) . . . . ?
O12 Gd1 O14' C52' -6.9(6) . . . . ?
O10 Gd1 O14' C52' 148.3(7) . . . . ?
O11 Gd1 O14' C52' 46.8(9) . . . . ?
O11' Gd1 O14' C52' 48.6(10) . . . . ?
Gd1 O11' C45' C46' 18.0(7) . . . . ?
Gd1 O11' C45' C44' -162.0(7) . . . . ?
F9' C44' C45' O11' -31.0(11) . . . . ?
F7' C44' C45' O11' -151.2(10) . . . . ?
F8' C44' C45' O11' 88.8(10) . . . . ?
F9' C44' C45' C46' 149.0(11) . . . . ?
F7' C44' C45' C46' 28.8(10) . . . . ?
F8' C44' C45' C46' -91.2(10) . . . . ?
O11' C45' C46' C47' 0.00(3) . . . . ?
C44' C45' C46' C47' 180.000(15) . . . . ?
Gd1 O12' C47' C46' -18.1(6) . . . . ?
Gd1 O12' C47' C48' 161.9(6) . . . . ?
C45' C46' C47' O12' 0.00(3) . . . . ?
C45' C46' C47' C48' 180.000(18) . . . . ?
O12' C47' C48' F11' 45.2(9) . . . . ?
C46' C47' C48' F11' -134.8(9) . . . . ?
O12' C47' C48' F10' 166.8(9) . . . . ?
C46' C47' C48' F10' -13.2(9) . . . . ?
O12' C47' C48' F12' -74.4(9) . . . . ?
C46' C47' C48' F12' 105.6(9) . . . . ?
Gd1 O13' C50' C51' -2.6(9) . . . . ?
Gd1 O13' C50' C49' 177.4(9) . . . . ?
F14' C49' C50' O13' -51.4(11) . . . . ?
F13' C49' C50' O13' -171.9(11) . . . . ?
F15' C49' C50' O13' 68.6(10) . . . . ?
F14' C49' C50' C51' 128.6(11) . . . . ?
F13' C49' C50' C51' 8.1(11) . . . . ?
F15' C49' C50' C51' -111.4(10) . . . . ?
O13' C50' C51' C52' 0.00(3) . . . . ?
C49' C50' C51' C52' 180.000(16) . . . . ?
Gd1 O14' C52' C51' 2.2(7) . . . . ?
Gd1 O14' C52' C53' -177.8(7) . . . . ?
C50' C51' C52' O14' 0.00(3) . . . . ?
C50' C51' C52' C53' 180.000(18) . . . . ?
O14' C52' C53' F18' -43.4(12) . . . . ?
C51' C52' C53' F18' 136.6(12) . . . . ?
O14' C52' C53' F17' 76.9(12) . . . . ?
C51' C52' C53' F17' -103.1(12) . . . . ?
O14' C52' C53' F16' -163.6(12) . . . . ?
C51' C52' C53' F16' 16.4(12) . . . . ?
C70 C71 C72 C73 178(5) . . . . ?
C71 C72 C73 C74 170(4) . . . . ?
C72 C73 C74 C75 -177(4) . . . . ?
C73 C74 C75 C76 -177(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.602
_refine_diff_density_min         -3.751
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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_n141014c
_database_code_depnum_ccdc_archive 'CCDC 1035070'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71.50 H68 F36 N10 O20 Pr2'
_chemical_formula_weight         2353.18

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3277(12)
_cell_length_b                   12.8508(12)
_cell_length_c                   31.587(3)
_cell_angle_alpha                88.786(2)
_cell_angle_beta                 80.416(2)
_cell_angle_gamma                75.270(2)
_cell_volume                     4770.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.13

_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    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2338
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_T_max  0.8468
_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            26599
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16665
_reflns_number_gt                13625
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1959P)²+23.7439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16665
_refine_ls_number_parameters     1432
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.2829
_refine_ls_wR_factor_gt          0.2692
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.028
_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
Pr1 Pr 0.82285(4) 0.28980(4) 0.399584(14) 0.02486(18) Uani 1 1 d D . .
Pr2 Pr 0.24801(4) 0.83668(4) 0.156446(15) 0.02676(18) Uani 1 1 d . . .
O5 O 0.9605(12) 0.3877(11) 0.4142(4) 0.050(2) Uani 0.569(4) 1 d PD A 1
O6 O 0.7322(10) 0.4689(7) 0.4323(4) 0.032(3) Uani 0.569(4) 1 d PD A 1
O7 O 0.9654(10) 0.1673(8) 0.4359(4) 0.028(3) Uani 0.569(4) 1 d PD A 1
O8 O 0.7502(11) 0.2582(10) 0.4736(2) 0.023(2) Uani 0.569(4) 1 d PD A 1
F1 F 1.1522(9) 0.4016(9) 0.4426(5) 0.094(4) Uani 0.569(4) 1 d PD A 1
F2 F 1.0778(12) 0.5721(10) 0.4538(5) 0.097(4) Uani 0.569(4) 1 d PD A 1
F3 F 1.1303(13) 0.5075(14) 0.3889(6) 0.093(4) Uani 0.569(4) 1 d PD A 1
F4 F 0.6913(10) 0.7103(8) 0.4824(4) 0.068(3) Uani 0.569(4) 1 d PD A 1
F5 F 0.6104(11) 0.6851(9) 0.4313(4) 0.082(5) Uani 0.569(4) 1 d PD A 1
F6 F 0.5855(8) 0.6039(8) 0.4892(4) 0.071(4) Uani 0.569(4) 1 d PD A 1
F7 F 1.1565(12) 0.0282(11) 0.4476(5) 0.094(5) Uani 0.569(4) 1 d PD A 1
F8 F 1.1059(12) 0.0503(12) 0.5153(4) 0.089(5) Uani 0.569(4) 1 d PD A 1
F9 F 1.1658(10) 0.1709(10) 0.4783(7) 0.195(14) Uani 0.569(4) 1 d PD A 1
F10 F 0.7604(11) 0.2621(11) 0.5804(3) 0.104(5) Uani 0.569(4) 1 d PD A 1
F11 F 0.6393(9) 0.3647(8) 0.5468(3) 0.072(3) Uani 0.569(4) 1 d PD A 1
F12 F 0.6421(12) 0.1983(11) 0.5536(5) 0.068(3) Uani 0.569(4) 1 d PD A 1
C20 C 1.0861(8) 0.4878(9) 0.4293(5) 0.067(5) Uani 0.569(4) 1 d PD A 1
C21 C 0.9685(7) 0.4725(8) 0.4287(3) 0.047(4) Uani 0.569(4) 1 d PD A 1
C22 C 0.8719(7) 0.5537(10) 0.4445(3) 0.050(4) Uani 0.569(4) 1 d PD A 1
H22 H 0.8824 0.6181 0.4555 0.060 Uiso 0.569(4) 1 calc PR A 1
C23 C 0.7608(7) 0.5460(6) 0.4452(2) 0.031(3) Uani 0.569(4) 1 d PD A 1
C24 C 0.6608(8) 0.6378(8) 0.4628(3) 0.036(4) Uani 0.569(4) 1 d PD A 1
C25 C 1.1079(8) 0.1000(9) 0.4785(4) 0.056(7) Uani 0.569(4) 1 d PD A 1
C26 C 0.9863(7) 0.1542(6) 0.4730(3) 0.033(3) Uani 0.569(4) 1 d PD A 1
C27 C 0.9029(8) 0.1871(6) 0.5091(4) 0.045(4) Uani 0.569(4) 1 d PD A 1
H27 H 0.9245 0.1746 0.5366 0.054 Uiso 0.569(4) 1 calc PR A 1
C28 C 0.7898(7) 0.2371(6) 0.5069(3) 0.032(3) Uani 0.569(4) 1 d PD A 1
C29 C 0.7051(8) 0.2700(8) 0.5482(3) 0.055(3) Uani 0.569(4) 1 d PD A 1
F1' F 0.9841(13) 0.5785(10) 0.4474(6) 0.094(4) Uani 0.431(4) 1 d PD A 2
F2' F 1.1433(16) 0.4860(14) 0.4631(7) 0.097(4) Uani 0.431(4) 1 d PD A 2
F3' F 1.1239(17) 0.5125(18) 0.3971(8) 0.093(4) Uani 0.431(4) 1 d PD A 2
F4' F 1.2170(10) 0.1213(11) 0.4812(5) 0.068(3) Uani 0.431(4) 1 d PD A 2
F5' F 1.0619(14) 0.0874(11) 0.5095(5) 0.082(5) Uani 0.431(4) 1 d PD A 2
F6' F 1.1461(14) 0.0192(9) 0.4486(6) 0.071(4) Uani 0.431(4) 1 d PD A 2
F7' F 0.5537(13) 0.6610(13) 0.5050(5) 0.094(5) Uani 0.431(4) 1 d PD A 2
F8' F 0.6029(17) 0.6720(16) 0.4370(6) 0.089(5) Uani 0.431(4) 1 d PD A 2
F9' F 0.7241(14) 0.6665(12) 0.4790(9) 0.195(14) Uani 0.431(4) 1 d PD A 2
F10' F 0.6334(13) 0.3430(15) 0.5796(4) 0.104(5) Uani 0.431(4) 1 d PD A 2
F11' F 0.7996(12) 0.2373(12) 0.5549(4) 0.072(3) Uani 0.431(4) 1 d PD A 2
F12' F 0.6456(17) 0.1978(13) 0.5428(6) 0.068(3) Uani 0.431(4) 1 d PD A 2
O5' O 0.9499(13) 0.3967(16) 0.4170(5) 0.050(2) Uani 0.431(4) 1 d PD A 2
O6' O 0.9757(11) 0.1888(13) 0.4367(5) 0.032(3) Uani 0.431(4) 1 d PD A 2
O7' O 0.7054(9) 0.4634(10) 0.4325(5) 0.028(3) Uani 0.431(4) 1 d PD A 2
O8' O 0.7333(12) 0.2801(16) 0.4738(3) 0.023(2) Uani 0.431(4) 1 d PD A 2
C20' C 1.0714(12) 0.4965(9) 0.4358(6) 0.067(5) Uani 0.431(4) 1 d PD A 2
C21' C 1.0325(10) 0.3941(8) 0.4346(4) 0.047(4) Uani 0.431(4) 1 d PD A 2
C22' C 1.0869(12) 0.3002(8) 0.4525(4) 0.050(4) Uani 0.431(4) 1 d PD A 2
H22' H 1.1503 0.3019 0.4658 0.060 Uiso 0.431(4) 1 calc PR A 2
C23' C 1.0560(8) 0.2031(8) 0.4526(3) 0.031(3) Uani 0.431(4) 1 d PD A 2
C24' C 1.1220(11) 0.1051(8) 0.4733(4) 0.036(4) Uani 0.431(4) 1 d PD A 2
C25' C 0.6371(11) 0.6323(10) 0.4724(5) 0.056(7) Uani 0.431(4) 1 d PD A 2
C26' C 0.6731(7) 0.5095(8) 0.4684(4) 0.033(3) Uani 0.431(4) 1 d PD A 2
C27' C 0.6692(8) 0.4495(10) 0.5059(5) 0.045(4) Uani 0.431(4) 1 d PD A 2
H27' H 0.6441 0.4875 0.5327 0.054 Uiso 0.431(4) 1 calc PR A 2
C28' C 0.6995(8) 0.3385(9) 0.5063(3) 0.032(3) Uani 0.431(4) 1 d PD A 2
C29' C 0.6938(11) 0.2767(10) 0.5479(4) 0.055(3) Uani 0.431(4) 1 d PD A 2
F13 F 0.8275(8) 0.5240(6) 0.2628(2) 0.081(3) Uani 1 1 d . . .
F14 F 0.6915(7) 0.6519(6) 0.2908(3) 0.074(2) Uani 1 1 d . . .
F15 F 0.8455(8) 0.6132(7) 0.3152(3) 0.080(3) Uani 1 1 d . . .
F16 F 0.4016(5) 0.4124(6) 0.4064(2) 0.065(2) Uani 1 1 d . . .
F17 F 0.4336(5) 0.3453(6) 0.3429(3) 0.071(2) Uani 1 1 d . . .
F18 F 0.3871(5) 0.5180(6) 0.3532(3) 0.064(2) Uani 1 1 d . . .
F19 F 0.4753(14) 0.4663(7) 0.1919(4) 0.146(6) Uani 1 1 d . . .
F20 F 0.415(2) 0.5219(12) 0.2529(6) 0.231(11) Uani 1 1 d . . .
F21 F 0.5819(17) 0.5043(9) 0.2287(7) 0.215(11) Uani 1 1 d . . .
F22 F 0.6305(9) 0.8551(9) 0.2381(4) 0.112(4) Uani 1 1 d . . .
F23 F 0.6640(8) 0.8704(11) 0.1707(4) 0.132(5) Uani 1 1 d . . .
F24 F 0.5313(7) 0.9903(7) 0.2112(3) 0.086(3) Uani 1 1 d . . .
F25 F 0.5976(10) 0.7396(8) 0.0045(3) 0.115(4) Uani 1 1 d . . .
F26 F 0.6080(13) 0.8374(14) 0.0559(6) 0.179(10) Uani 1 1 d . . .
F27 F 0.4938(15) 0.8972(10) 0.0141(5) 0.180(9) Uani 1 1 d . . .
F28 F 0.4100(11) 0.4696(8) 0.0376(4) 0.137(5) Uani 1 1 d . . .
F29 F 0.3230(9) 0.4613(7) 0.1020(3) 0.088(3) Uani 1 1 d . . .
F30 F 0.2304(10) 0.5381(8) 0.0521(3) 0.100(3) Uani 1 1 d . . .
F31 F -0.1082(7) 0.8626(8) 0.0531(2) 0.078(2) Uani 1 1 d . . .
F32 F 0.0608(8) 0.8697(9) 0.0267(2) 0.083(3) Uani 1 1 d . . .
F33 F -0.0513(8) 1.0040(7) 0.0621(2) 0.079(2) Uani 1 1 d . . .
F34 F -0.1352(9) 0.6436(9) 0.1718(3) 0.096(3) Uani 1 1 d . . .
F35 F 0.0185(8) 0.5722(6) 0.1958(3) 0.083(3) Uani 1 1 d . . .
F36 F -0.1010(6) 0.7092(6) 0.2283(2) 0.0589(18) Uani 1 1 d . . .
O1 O 0.9928(5) 0.2108(7) 0.3483(2) 0.0448(19) Uani 1 1 d . A .
O2 O 1.0424(7) 0.2767(8) 0.2039(2) 0.058(2) Uani 1 1 d . A .
O3 O 0.7688(4) 0.1233(5) 0.39284(19) 0.0259(12) Uani 1 1 d . A .
O4 O 0.5104(6) 0.0864(7) 0.3061(2) 0.052(2) Uani 1 1 d . A .
O9 O 0.8144(5) 0.4189(5) 0.34122(19) 0.0279(13) Uani 1 1 d . A .
O10 O 0.6296(5) 0.3376(5) 0.38025(19) 0.0272(13) Uani 1 1 d . A .
O11 O 0.2264(6) 1.0260(5) 0.1454(2) 0.0336(14) Uani 1 1 d . . .
O12 O -0.1065(8) 1.2638(7) 0.1208(3) 0.062(2) Uani 1 1 d . . .
O13 O 0.2019(5) 0.8682(5) 0.23468(19) 0.0308(14) Uani 1 1 d . . .
O14 O -0.1551(5) 0.9248(6) 0.3181(2) 0.0367(15) Uani 1 1 d . . .
O15 O 0.3610(6) 0.6730(5) 0.1855(2) 0.0432(17) Uani 1 1 d . . .
O16 O 0.4120(6) 0.8753(6) 0.1822(2) 0.0451(17) Uani 1 1 d . . .
O17 O 0.3944(6) 0.8341(6) 0.0941(2) 0.0480(19) Uani 1 1 d . . .
O18 O 0.2683(6) 0.6836(6) 0.1088(2) 0.0452(17) Uani 1 1 d . . .
O19 O 0.1043(5) 0.8912(5) 0.10903(18) 0.0326(14) Uani 1 1 d . . .
O20 O 0.0863(5) 0.7615(5) 0.18174(19) 0.0320(14) Uani 1 1 d . . .
N1 N 1.0342(6) 0.2305(7) 0.3101(2) 0.0360(18) Uani 1 1 d D . .
N2 N 1.0587(6) 0.2632(7) 0.2422(2) 0.0346(18) Uani 1 1 d D . .
N3 N 0.6863(6) 0.0978(6) 0.3778(2) 0.0281(16) Uani 1 1 d . . .
N4 N 0.5648(7) 0.0809(7) 0.3376(3) 0.0366(18) Uani 1 1 d . . .
N5 N 0.8136(6) 0.1882(6) 0.3067(2) 0.0288(16) Uani 1 1 d . A .
N6 N 0.1536(7) 1.1024(6) 0.1296(2) 0.0348(18) Uani 1 1 d . . .
N7 N -0.0022(9) 1.2124(7) 0.1165(3) 0.047(2) Uani 1 1 d . . .
N8 N 0.1213(6) 0.8684(6) 0.2652(2) 0.0268(15) Uani 1 1 d . . .
N9 N -0.0467(6) 0.8953(6) 0.3057(2) 0.0279(16) Uani 1 1 d . . .
N10 N 0.0215(6) 1.0196(6) 0.2035(2) 0.0282(16) Uani 1 1 d . . .
C1 C 0.9806(7) 0.2440(7) 0.2761(3) 0.0254(18) Uani 1 1 d . A .
C2 C 1.1742(9) 0.2402(14) 0.2556(4) 0.036(3) Uani 0.518(10) 1 d PDU A 1
C3 C 1.239(3) 0.306(2) 0.2253(16) 0.095(12) Uani 0.518(10) 1 d PD A 1
H3A H 1.2462 0.2804 0.1957 0.142 Uiso 0.518(10) 1 calc PR A 1
H3B H 1.3143 0.2979 0.2328 0.142 Uiso 0.518(10) 1 calc PR A 1
H3C H 1.1967 0.3820 0.2280 0.142 Uiso 0.518(10) 1 calc PR A 1
C4 C 1.2406(18) 0.1232(13) 0.2459(8) 0.055(4) Uani 0.518(10) 1 d PD A 1
H4A H 1.2072 0.0762 0.2660 0.066 Uiso 0.518(10) 1 calc PR A 1
H4B H 1.3201 0.1147 0.2490 0.066 Uiso 0.518(10) 1 calc PR A 1
H4C H 1.2369 0.1036 0.2164 0.066 Uiso 0.518(10) 1 calc PR A 1
C5 C 1.1391(10) 0.2724(11) 0.3030(4) 0.036(3) Uani 0.518(10) 1 d PD A 1
C6 C 1.221(2) 0.2149(15) 0.3317(8) 0.045(4) Uani 0.518(10) 1 d PDU A 1
H6A H 1.1822 0.2207 0.3615 0.054 Uiso 0.518(10) 1 calc PR A 1
H6B H 1.2854 0.2481 0.3293 0.054 Uiso 0.518(10) 1 calc PR A 1
H6C H 1.2495 0.1389 0.3228 0.054 Uiso 0.518(10) 1 calc PR A 1
C7 C 1.1173(16) 0.3921(11) 0.3124(7) 0.045(4) Uani 0.518(10) 1 d PD A 1
H7A H 1.0631 0.4326 0.2948 0.054 Uiso 0.518(10) 1 calc PR A 1
H7B H 1.1889 0.4135 0.3055 0.054 Uiso 0.518(10) 1 calc PR A 1
H7C H 1.0858 0.4074 0.3428 0.054 Uiso 0.518(10) 1 calc PR A 1
C2' C 1.1560(12) 0.2885(13) 0.2581(5) 0.036(3) Uani 0.482(10) 1 d PDU A 2
C3' C 1.266(3) 0.265(3) 0.2262(16) 0.095(12) Uani 0.482(10) 1 d PD A 2
H3'1 H 1.3036 0.1882 0.2258 0.114 Uiso 0.482(10) 1 calc PR A 2
H3'2 H 1.3168 0.3061 0.2348 0.114 Uiso 0.482(10) 1 calc PR A 2
H3'3 H 1.2501 0.2869 0.1975 0.114 Uiso 0.482(10) 1 calc PR A 2
C4' C 1.131(2) 0.4070(15) 0.2707(9) 0.055(4) Uani 0.482(10) 1 d PD A 2
H4'1 H 1.1733 0.4436 0.2490 0.066 Uiso 0.482(10) 1 calc PR A 2
H4'2 H 1.1538 0.4136 0.2986 0.066 Uiso 0.482(10) 1 calc PR A 2
H4'3 H 1.0491 0.4401 0.2727 0.066 Uiso 0.482(10) 1 calc PR A 2
C5' C 1.1594(9) 0.2131(12) 0.2958(5) 0.036(3) Uani 0.482(10) 1 d PD A 2
C6' C 1.204(2) 0.2444(18) 0.3343(8) 0.045(4) Uani 0.482(10) 1 d PD A 2
H6'1 H 1.1559 0.3143 0.3459 0.054 Uiso 0.482(10) 1 calc PR A 2
H6'2 H 1.2821 0.2494 0.3255 0.054 Uiso 0.482(10) 1 calc PR A 2
H6'3 H 1.2012 0.1899 0.3563 0.054 Uiso 0.482(10) 1 calc PR A 2
C7' C 1.2210(17) 0.0962(13) 0.2850(7) 0.045(4) Uani 0.482(10) 1 d PD A 2
H7'1 H 1.1891 0.0499 0.3059 0.054 Uiso 0.482(10) 1 calc PR A 2
H7'2 H 1.3021 0.0854 0.2861 0.054 Uiso 0.482(10) 1 calc PR A 2
H7'3 H 1.2116 0.0779 0.2561 0.054 Uiso 0.482(10) 1 calc PR A 2
C8 C 0.8645(7) 0.2383(7) 0.2743(2) 0.0245(17) Uani 1 1 d . . .
C9 C 0.7080(7) 0.1799(7) 0.3050(3) 0.0265(18) Uani 1 1 d . . .
C10 C 0.6498(8) 0.2229(8) 0.2717(3) 0.035(2) Uani 1 1 d . A .
H10 H 0.5748 0.2166 0.2716 0.041 Uiso 1 1 calc R . .
C11 C 0.7030(9) 0.2746(8) 0.2392(3) 0.039(2) Uani 1 1 d . . .
H11 H 0.6643 0.3045 0.2165 0.047 Uiso 1 1 calc R A .
C12 C 0.8109(8) 0.2830(7) 0.2396(3) 0.034(2) Uani 1 1 d . A .
H12A H 0.8488 0.3178 0.2172 0.041 Uiso 1 1 calc R . .
C13 C 0.6551(7) 0.1214(6) 0.3393(3) 0.0260(18) Uani 1 1 d . A .
C14 C 0.6063(8) 0.0483(8) 0.4077(3) 0.035(2) Uani 1 1 d . A .
C15 C 0.5334(9) 0.1394(9) 0.4381(3) 0.045(2) Uani 1 1 d . . .
H15A H 0.5822 0.1667 0.4542 0.054 Uiso 1 1 calc R A .
H15B H 0.4776 0.1125 0.4581 0.054 Uiso 1 1 calc R . .
H15C H 0.4937 0.1977 0.4214 0.054 Uiso 1 1 calc R . .
C16 C 0.6731(10) -0.0424(10) 0.4321(4) 0.056(3) Uani 1 1 d . . .
H16A H 0.7207 -0.0987 0.4117 0.068 Uiso 1 1 calc R A .
H16B H 0.6202 -0.0726 0.4522 0.068 Uiso 1 1 calc R . .
H16C H 0.7215 -0.0142 0.4481 0.068 Uiso 1 1 calc R . .
C17 C 0.5417(8) 0.0103(8) 0.3750(3) 0.038(2) Uani 1 1 d . A .
C18 C 0.4136(9) 0.0312(11) 0.3896(4) 0.056(3) Uani 1 1 d . . .
H18A H 0.3808 0.1082 0.3958 0.068 Uiso 1 1 calc R A .
H18B H 0.3985 -0.0096 0.4155 0.068 Uiso 1 1 calc R . .
H18C H 0.3793 0.0083 0.3667 0.068 Uiso 1 1 calc R . .
C19 C 0.5893(10) -0.1053(9) 0.3584(5) 0.057(3) Uani 1 1 d . . .
H19A H 0.5558 -0.1159 0.3333 0.069 Uiso 1 1 calc R A .
H19B H 0.5707 -0.1545 0.3809 0.069 Uiso 1 1 calc R . .
H19C H 0.6721 -0.1200 0.3502 0.069 Uiso 1 1 calc R . .
C30 C 0.7739(9) 0.5715(8) 0.2996(3) 0.037(2) Uani 1 1 d . A .
C31 C 0.7344(8) 0.4894(7) 0.3293(3) 0.0287(19) Uani 1 1 d . . .
C32 C 0.6159(8) 0.4958(7) 0.3396(3) 0.0314(19) Uani 1 1 d . A .
H32 H 0.5635 0.5553 0.3298 0.038 Uiso 1 1 calc R . .
C33 C 0.5744(7) 0.4182(7) 0.3635(3) 0.0280(19) Uani 1 1 d . . .
C34 C 0.4485(8) 0.4254(8) 0.3666(4) 0.043(2) Uani 1 1 d . A .
C35 C 0.0421(9) 1.1271(7) 0.1405(3) 0.036(2) Uani 1 1 d . . .
C36 C 0.1955(10) 1.1619(9) 0.0907(3) 0.044(2) Uani 1 1 d . . .
C37 C 0.2285(12) 1.0796(11) 0.0529(3) 0.061(3) Uani 1 1 d . . .
H37A H 0.1630 1.0518 0.0501 0.073 Uiso 1 1 calc R . .
H37B H 0.2918 1.0201 0.0584 0.073 Uiso 1 1 calc R . .
H37C H 0.2516 1.1147 0.0263 0.073 Uiso 1 1 calc R . .
C38 C 0.2995(13) 1.1974(12) 0.0982(5) 0.068(4) Uani 1 1 d . . .
H38A H 0.3183 1.2462 0.0754 0.082 Uiso 1 1 calc R . .
H38B H 0.3639 1.1342 0.0978 0.082 Uiso 1 1 calc R . .
H38C H 0.2832 1.2348 0.1261 0.082 Uiso 1 1 calc R . .
C39 C 0.0880(11) 1.2535(9) 0.0887(4) 0.051(3) Uani 1 1 d . . .
C40 C 0.0588(16) 1.2714(13) 0.0437(4) 0.081(5) Uani 1 1 d . . .
H40A H 0.1028 1.3182 0.0282 0.097 Uiso 1 1 calc R . .
H40B H -0.0226 1.3056 0.0456 0.097 Uiso 1 1 calc R . .
H40C H 0.0774 1.2021 0.0283 0.097 Uiso 1 1 calc R . .
C41 C 0.0857(16) 1.3616(10) 0.1086(4) 0.077(5) Uani 1 1 d . . .
H41A H 0.1126 1.3496 0.1363 0.092 Uiso 1 1 calc R . .
H41B H 0.0077 1.4073 0.1131 0.092 Uiso 1 1 calc R . .
H41C H 0.1352 1.3972 0.0893 0.092 Uiso 1 1 calc R . .
C42 C -0.0266(8) 1.0730(7) 0.1705(3) 0.0310(19) Uani 1 1 d . . .
C43 C -0.0420(7) 0.9719(7) 0.2309(3) 0.0252(17) Uani 1 1 d . . .
C44 C -0.1557(7) 0.9727(8) 0.2295(3) 0.036(2) Uani 1 1 d . . .
H44 H -0.1989 0.9391 0.2506 0.043 Uiso 1 1 calc R . .
C45 C -0.2009(8) 1.0266(9) 0.1948(3) 0.042(2) Uani 1 1 d . . .
H45 H -0.2764 1.0279 0.1914 0.051 Uiso 1 1 calc R . .
C46 C -0.1376(8) 1.0772(8) 0.1659(3) 0.040(2) Uani 1 1 d . . .
H46 H -0.1692 1.1149 0.1428 0.048 Uiso 1 1 calc R . .
C47 C 0.0095(8) 0.9140(7) 0.2660(3) 0.0273(18) Uani 1 1 d . . .
C48 C 0.1430(8) 0.7980(7) 0.3029(3) 0.033(2) Uani 1 1 d . . .
C49 C 0.2545(8) 0.8032(9) 0.3159(3) 0.044(3) Uani 1 1 d . . .
H49A H 0.3181 0.7596 0.2957 0.053 Uiso 1 1 calc R . .
H49B H 0.2578 0.7752 0.3449 0.053 Uiso 1 1 calc R . .
H49C H 0.2597 0.8781 0.3156 0.053 Uiso 1 1 calc R . .
C50 C 0.1498(10) 0.6823(8) 0.2876(3) 0.044(3) Uani 1 1 d . . .
H50A H 0.0770 0.6800 0.2796 0.053 Uiso 1 1 calc R . .
H50B H 0.1664 0.6323 0.3109 0.053 Uiso 1 1 calc R . .
H50C H 0.2104 0.6616 0.2627 0.053 Uiso 1 1 calc R . .
C51 C 0.0342(8) 0.8465(8) 0.3357(3) 0.032(2) Uani 1 1 d . . .
C52 C 0.0418(10) 0.9435(10) 0.3620(4) 0.054(3) Uani 1 1 d . . .
H52A H 0.0824 0.9883 0.3435 0.065 Uiso 1 1 calc R . .
H52B H 0.0829 0.9176 0.3858 0.065 Uiso 1 1 calc R . .
H52C H -0.0351 0.9862 0.3735 0.065 Uiso 1 1 calc R . .
C53 C -0.0130(10) 0.7678(9) 0.3648(3) 0.049(3) Uani 1 1 d . . .
H53A H -0.0848 0.8059 0.3824 0.059 Uiso 1 1 calc R . .
H53B H 0.0417 0.7348 0.3835 0.059 Uiso 1 1 calc R . .
H53C H -0.0264 0.7116 0.3474 0.059 Uiso 1 1 calc R . .
C54 C 0.4814(17) 0.5337(11) 0.2172(6) 0.085(5) Uani 1 1 d . . .
C55 C 0.4461(10) 0.6509(9) 0.2034(4) 0.052(3) Uani 1 1 d . . .
C56 C 0.5141(11) 0.7177(10) 0.2115(5) 0.063(4) Uani 1 1 d . . .
H56 H 0.5780 0.6895 0.2253 0.076 Uiso 1 1 calc R . .
C57 C 0.4893(10) 0.8252(11) 0.1997(4) 0.054(3) Uani 1 1 d . . .
C58 C 0.5773(13) 0.8860(14) 0.2065(7) 0.089(5) Uani 1 1 d . . .
C59 C 0.5402(19) 0.8097(12) 0.0357(7) 0.107(8) Uani 1 1 d . . .
C60 C 0.4446(12) 0.7709(10) 0.0630(5) 0.068(4) Uani 1 1 d . . .
C61 C 0.4295(14) 0.6707(11) 0.0561(5) 0.081(5) Uani 1 1 d . . .
H61 H 0.4817 0.6255 0.0344 0.097 Uiso 1 1 calc R . .
C62 C 0.3428(13) 0.6320(10) 0.0788(4) 0.063(4) Uani 1 1 d . . .
C63 C 0.3267(13) 0.5254(13) 0.0684(4) 0.069(4) Uani 1 1 d . . .
C64 C -0.0201(11) 0.8976(12) 0.0608(4) 0.056(3) Uani 1 1 d . . .
C65 C 0.0262(8) 0.8510(8) 0.1021(3) 0.036(2) Uani 1 1 d . . .
C66 C -0.0194(9) 0.7770(9) 0.1243(3) 0.041(2) Uani 1 1 d . . .
H66 H -0.0727 0.7490 0.1126 0.050 Uiso 1 1 calc R . .
C67 C 0.0098(8) 0.7400(8) 0.1642(3) 0.035(2) Uani 1 1 d . . .
C68 C -0.0505(10) 0.6638(10) 0.1895(4) 0.049(3) Uani 1 1 d . . .
C69 C 0.831(3) 0.573(2) 0.0564(11) 0.051(5) Uani 0.304(13) 1 d PDU B 1
H69A H 0.9070 0.5256 0.0564 0.061 Uiso 0.304(13) 1 calc PR B 1
H69B H 0.8291 0.6453 0.0668 0.061 Uiso 0.304(13) 1 calc PR B 1
H69C H 0.8140 0.5780 0.0271 0.061 Uiso 0.304(13) 1 calc PR B 1
C70 C 0.743(3) 0.529(2) 0.0858(9) 0.047(3) Uani 0.304(13) 1 d PDU B 1
H70A H 0.7685 0.5106 0.1137 0.057 Uiso 0.304(13) 1 calc PR B 1
H70B H 0.6698 0.5848 0.0912 0.057 Uiso 0.304(13) 1 calc PR B 1
C71 C 0.723(3) 0.429(2) 0.0663(8) 0.047(3) Uani 0.304(13) 1 d PDU B 1
H71A H 0.6855 0.4494 0.0410 0.056 Uiso 0.304(13) 1 calc PR B 1
H71B H 0.7979 0.3775 0.0563 0.056 Uiso 0.304(13) 1 calc PR B 1
C72 C 0.651(4) 0.373(2) 0.0982(10) 0.048(3) Uani 0.304(13) 1 d PDU B 1
H72A H 0.5713 0.4180 0.1031 0.057 Uiso 0.304(13) 1 calc PR B 1
H72B H 0.6788 0.3678 0.1260 0.057 Uiso 0.304(13) 1 calc PR B 1
C73 C 0.652(5) 0.261(2) 0.0829(9) 0.047(3) Uani 0.304(13) 1 d PDU B 1
H73A H 0.7324 0.2187 0.0750 0.057 Uiso 0.304(13) 1 calc PR B 1
H73B H 0.6164 0.2671 0.0569 0.057 Uiso 0.304(13) 1 calc PR B 1
C74 C 0.590(3) 0.202(2) 0.1174(9) 0.048(3) Uani 0.304(13) 1 d PDU B 1
H74A H 0.5082 0.2403 0.1234 0.057 Uiso 0.304(13) 1 calc PR B 1
H74B H 0.6213 0.2011 0.1443 0.057 Uiso 0.304(13) 1 calc PR B 1
C75 C 0.602(3) 0.0858(18) 0.1025(11) 0.048(5) Uani 0.304(13) 1 d PDU B 1
H75A H 0.5657 0.0867 0.0772 0.057 Uiso 0.304(13) 1 calc PR B 1
H75B H 0.5662 0.0477 0.1257 0.057 Uiso 0.304(13) 1 calc PR B 1
H75C H 0.6833 0.0489 0.0951 0.057 Uiso 0.304(13) 1 calc PR B 1
C69' C 0.766(4) 0.626(3) 0.0818(16) 0.051(5) Uani 0.196(13) 1 d PDU B 2
H69D H 0.8349 0.5803 0.0651 0.061 Uiso 0.196(13) 1 calc PR B 2
H69E H 0.7864 0.6701 0.1026 0.061 Uiso 0.196(13) 1 calc PR B 2
H69F H 0.7224 0.6736 0.0623 0.061 Uiso 0.196(13) 1 calc PR B 2
C70' C 0.693(4) 0.556(3) 0.1055(13) 0.047(3) Uani 0.196(13) 1 d PDU B 2
H70C H 0.6136 0.5996 0.1134 0.057 Uiso 0.196(13) 1 calc PR B 2
H70D H 0.7217 0.5307 0.1323 0.057 Uiso 0.196(13) 1 calc PR B 2
C71' C 0.695(5) 0.459(3) 0.0779(10) 0.047(3) Uani 0.196(13) 1 d PDU B 2
H71C H 0.6473 0.4828 0.0555 0.056 Uiso 0.196(13) 1 calc PR B 2
H71D H 0.7740 0.4271 0.0633 0.056 Uiso 0.196(13) 1 calc PR B 2
C72' C 0.652(7) 0.373(4) 0.1048(11) 0.048(3) Uani 0.196(13) 1 d PDU B 2
H72C H 0.5727 0.4050 0.1193 0.057 Uiso 0.196(13) 1 calc PR B 2
H72D H 0.6992 0.3494 0.1272 0.057 Uiso 0.196(13) 1 calc PR B 2
C73' C 0.654(7) 0.276(4) 0.0776(12) 0.047(3) Uani 0.196(13) 1 d PDU B 2
H73C H 0.7331 0.2406 0.0647 0.057 Uiso 0.196(13) 1 calc PR B 2
H73D H 0.6102 0.2998 0.0539 0.057 Uiso 0.196(13) 1 calc PR B 2
C74' C 0.602(5) 0.194(3) 0.1044(14) 0.048(3) Uani 0.196(13) 1 d PDU B 2
H74C H 0.6278 0.1870 0.1326 0.057 Uiso 0.196(13) 1 calc PR B 2
H74D H 0.5180 0.2200 0.1095 0.057 Uiso 0.196(13) 1 calc PR B 2
C75' C 0.637(5) 0.084(3) 0.0816(17) 0.048(5) Uani 0.196(13) 1 d PDU B 2
H75D H 0.6429 0.0931 0.0505 0.057 Uiso 0.196(13) 1 calc PR B 2
H75E H 0.5798 0.0437 0.0914 0.057 Uiso 0.196(13) 1 calc PR B 2
H75F H 0.7109 0.0432 0.0882 0.057 Uiso 0.196(13) 1 calc PR B 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
Pr1 O3 2.421(6) . ?
Pr1 O8 2.424(7) . ?
Pr1 O1 2.429(7) . ?
Pr1 O8' 2.434(8) . ?
Pr1 O9 2.451(6) . ?
Pr1 O6 2.453(8) . ?
Pr1 O6' 2.458(9) . ?
Pr1 O5 2.458(8) . ?
Pr1 O5' 2.461(9) . ?
Pr1 O7 2.464(7) . ?
Pr1 O7' 2.471(8) . ?
Pr1 O10 2.480(6) . ?
Pr2 O11 2.404(6) . ?
Pr2 O17 2.434(7) . ?
Pr2 O18 2.439(6) . ?
Pr2 O20 2.442(6) . ?
Pr2 O13 2.460(6) . ?
Pr2 O15 2.463(7) . ?
Pr2 O16 2.464(7) . ?
Pr2 O19 2.465(6) . ?
O5 C21 1.226(9) . ?
O6 C23 1.231(9) . ?
O7 C26 1.239(9) . ?
O8 C28 1.230(9) . ?
F1 C20 1.305(9) . ?
F2 C20 1.317(7) . ?
F3 C20 1.35(2) . ?
F4 C24 1.293(9) . ?
F5 C24 1.316(9) . ?
F6 C24 1.295(9) . ?
F7 C25 1.313(9) . ?
F8 C25 1.313(9) . ?
F9 C25 1.291(9) . ?
F10 C29 1.304(9) . ?
F11 C29 1.284(9) . ?
F12 C29 1.339(9) . ?
C20 C21 1.515(8) . ?
C21 C22 1.396(9) . ?
C22 C23 1.394(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.510(8) . ?
C25 C26 1.522(8) . ?
C26 C27 1.394(8) . ?
C27 C28 1.391(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.522(8) . ?
F1' C20' 1.308(10) . ?
F2' C20' 1.317(7) . ?
F3' C20' 1.32(3) . ?
F4' C24' 1.305(10) . ?
F5' C24' 1.304(9) . ?
F6' C24' 1.306(9) . ?
F7' C25' 1.312(10) . ?
F8' C25' 1.307(10) . ?
F9' C25' 1.305(9) . ?
F10' C29' 1.321(10) . ?
F11' C29' 1.327(9) . ?
F12' C29' 1.325(10) . ?
O5' C21' 1.232(9) . ?
O6' C23' 1.236(9) . ?
O7' C26' 1.247(9) . ?
O8' C28' 1.234(10) . ?
C20' C21' 1.514(9) . ?
C21' C22' 1.383(9) . ?
C22' C23' 1.394(9) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.514(8) . ?
C25' C26' 1.529(9) . ?
C26' C27' 1.400(9) . ?
C27' C28' 1.379(9) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.523(8) . ?
F13 C30 1.315(12) . ?
F14 C30 1.313(12) . ?
F15 C30 1.307(12) . ?
F16 C34 1.317(13) . ?
F17 C34 1.353(14) . ?
F18 C34 1.340(11) . ?
F19 C54 1.217(17) . ?
F20 C54 1.31(2) . ?
F21 C54 1.31(2) . ?
F22 C58 1.285(19) . ?
F23 C58 1.40(2) . ?
F24 C58 1.316(18) . ?
F25 C59 1.329(16) . ?
F26 C59 1.25(3) . ?
F27 C59 1.35(3) . ?
F28 C63 1.355(17) . ?
F29 C63 1.331(16) . ?
F30 C63 1.344(18) . ?
F31 C64 1.333(13) . ?
F32 C64 1.326(15) . ?
F33 C64 1.323(16) . ?
F34 C68 1.344(13) . ?
F35 C68 1.299(15) . ?
F36 C68 1.348(13) . ?
O1 N1 1.276(10) . ?
O2 N2 1.261(10) . ?
O3 N3 1.306(9) . ?
O4 N4 1.281(10) . ?
O9 C31 1.262(10) . ?
O10 C33 1.248(10) . ?
O11 N6 1.304(10) . ?
O12 N7 1.274(12) . ?
O13 N8 1.263(9) . ?
O14 N9 1.287(10) . ?
O15 C55 1.240(13) . ?
O16 C57 1.214(13) . ?
O17 C60 1.258(13) . ?
O18 C62 1.268(15) . ?
O19 C65 1.254(11) . ?
O20 C67 1.259(11) . ?
N1 C1 1.339(11) . ?
N1 C5' 1.494(9) . ?
N1 C5 1.506(9) . ?
N2 C1 1.379(11) . ?
N2 C2' 1.484(9) . ?
N2 C2 1.509(9) . ?
N3 C13 1.342(11) . ?
N3 C14 1.501(12) . ?
N4 C13 1.352(12) . ?
N4 C17 1.508(13) . ?
N5 C9 1.343(11) . ?
N5 C8 1.350(11) . ?
N6 C35 1.316(13) . ?
N6 C36 1.521(13) . ?
N7 C35 1.367(12) . ?
N7 C39 1.497(15) . ?
N8 C47 1.349(11) . ?
N8 C48 1.498(11) . ?
N9 C47 1.374(11) . ?
N9 C51 1.503(11) . ?
N10 C43 1.317(11) . ?
N10 C42 1.371(11) . ?
C1 C8 1.462(12) . ?
C2 C3 1.521(10) . ?
C2 C5 1.524(10) . ?
C2 C4 1.528(10) . ?
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 1.513(10) . ?
C5 C7 1.520(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2' C5' 1.518(10) . ?
C2' C3' 1.519(10) . ?
C2' C4' 1.523(10) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5' C6' 1.514(10) . ?
C5' C7' 1.517(10) . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8 C12 1.410(12) . ?
C9 C10 1.396(12) . ?
C9 C13 1.464(13) . ?
C10 C11 1.376(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(14) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C16 1.521(13) . ?
C14 C15 1.524(15) . ?
C14 C17 1.560(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.522(16) . ?
C17 C18 1.524(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 C31 1.517(14) . ?
C31 C32 1.424(13) . ?
C32 C33 1.387(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.517(13) . ?
C35 C42 1.450(14) . ?
C36 C38 1.520(17) . ?
C36 C37 1.542(15) . ?
C36 C39 1.541(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(16) . ?
C39 C41 1.530(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C46 1.388(14) . ?
C43 C44 1.408(12) . ?
C43 C47 1.465(12) . ?
C44 C45 1.403(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C49 1.518(14) . ?
C48 C50 1.549(13) . ?
C48 C51 1.549(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.513(15) . ?
C51 C52 1.544(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.533(18) . ?
C55 C56 1.397(18) . ?
C56 C57 1.395(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.532(18) . ?
C59 C60 1.525(19) . ?
C60 C61 1.373(17) . ?
C61 C62 1.380(18) . ?
C61 H61 0.9500 . ?
C62 C63 1.485(19) . ?
C64 C65 1.559(14) . ?
C65 C66 1.351(15) . ?
C66 C67 1.409(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.514(15) . ?
C69 C70 1.530(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.526(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.523(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.524(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.532(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.535(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C69' C70' 1.530(10) . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C70' C71' 1.531(10) . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C71' C72' 1.527(10) . ?
C71' H71C 0.9900 . ?
C71' H71D 0.9900 . ?
C72' C73' 1.527(10) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73' C74' 1.532(10) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.532(10) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pr1 O8 78.3(3) . . ?
O3 Pr1 O1 86.7(2) . . ?
O8 Pr1 O1 135.7(4) . . ?
O3 Pr1 O8' 82.2(4) . . ?
O8 Pr1 O8' 7.2(8) . . ?
O1 Pr1 O8' 142.5(5) . . ?
O3 Pr1 O9 120.70(19) . . ?
O8 Pr1 O9 146.0(4) . . ?
O1 Pr1 O9 76.8(2) . . ?
O8' Pr1 O9 138.8(5) . . ?
O3 Pr1 O6 136.6(3) . . ?
O8 Pr1 O6 74.5(4) . . ?
O1 Pr1 O6 135.8(3) . . ?
O8' Pr1 O6 67.9(6) . . ?
O9 Pr1 O6 72.9(3) . . ?
O3 Pr1 O6' 87.9(4) . . ?
O8 Pr1 O6' 68.7(5) . . ?
O1 Pr1 O6' 69.3(4) . . ?
O8' Pr1 O6' 74.6(6) . . ?
O9 Pr1 O6' 134.0(4) . . ?
O6 Pr1 O6' 112.2(5) . . ?
O3 Pr1 O5 150.8(4) . . ?
O8 Pr1 O5 97.4(4) . . ?
O1 Pr1 O5 76.3(4) . . ?
O8' Pr1 O5 96.9(4) . . ?
O9 Pr1 O5 78.7(3) . . ?
O6 Pr1 O5 66.9(5) . . ?
O6' Pr1 O5 64.1(5) . . ?
O3 Pr1 O5' 153.5(5) . . ?
O8 Pr1 O5' 95.4(5) . . ?
O1 Pr1 O5' 80.0(5) . . ?
O8' Pr1 O5' 94.5(5) . . ?
O9 Pr1 O5' 78.5(5) . . ?
O6 Pr1 O5' 63.1(5) . . ?
O6' Pr1 O5' 66.1(7) . . ?
O5 Pr1 O5' 3.9(7) . . ?
O3 Pr1 O7 80.1(3) . . ?
O8 Pr1 O7 66.9(5) . . ?
O1 Pr1 O7 69.6(3) . . ?
O8' Pr1 O7 73.3(5) . . ?
O9 Pr1 O7 139.3(3) . . ?
O6 Pr1 O7 117.8(4) . . ?
O6' Pr1 O7 7.8(5) . . ?
O5 Pr1 O7 71.8(4) . . ?
O5' Pr1 O7 73.9(5) . . ?
O3 Pr1 O7' 128.7(3) . . ?
O8 Pr1 O7' 72.1(5) . . ?
O1 Pr1 O7' 142.6(4) . . ?
O8' Pr1 O7' 65.1(6) . . ?
O9 Pr1 O7' 74.3(4) . . ?
O6 Pr1 O7' 8.2(4) . . ?
O6' Pr1 O7' 117.3(5) . . ?
O5 Pr1 O7' 75.2(5) . . ?
O5' Pr1 O7' 71.3(6) . . ?
O7 Pr1 O7' 122.2(4) . . ?
O3 Pr1 O10 72.83(18) . . ?
O8 Pr1 O10 92.2(3) . . ?
O1 Pr1 O10 122.8(2) . . ?
O8' Pr1 O10 87.7(4) . . ?
O9 Pr1 O10 70.12(19) . . ?
O6 Pr1 O10 75.1(3) . . ?
O6' Pr1 O10 155.5(4) . . ?
O5 Pr1 O10 136.4(4) . . ?
O5' Pr1 O10 133.5(5) . . ?
O7 Pr1 O10 148.8(3) . . ?
O7' Pr1 O10 67.7(3) . . ?
O11 Pr2 O17 78.9(2) . . ?
O11 Pr2 O18 133.7(2) . . ?
O17 Pr2 O18 69.0(2) . . ?
O11 Pr2 O20 122.3(2) . . ?
O17 Pr2 O20 141.2(2) . . ?
O18 Pr2 O20 73.8(2) . . ?
O11 Pr2 O13 90.6(2) . . ?
O17 Pr2 O13 143.4(2) . . ?
O18 Pr2 O13 134.7(2) . . ?
O20 Pr2 O13 73.5(2) . . ?
O11 Pr2 O15 145.3(2) . . ?
O17 Pr2 O15 92.8(3) . . ?
O18 Pr2 O15 70.6(2) . . ?
O20 Pr2 O15 84.9(2) . . ?
O13 Pr2 O15 76.1(2) . . ?
O11 Pr2 O16 75.5(2) . . ?
O17 Pr2 O16 72.6(3) . . ?
O18 Pr2 O16 122.2(2) . . ?
O20 Pr2 O16 140.1(2) . . ?
O13 Pr2 O16 70.8(2) . . ?
O15 Pr2 O16 69.9(2) . . ?
O11 Pr2 O19 73.9(2) . . ?
O17 Pr2 O19 88.4(2) . . ?
O18 Pr2 O19 72.7(2) . . ?
O20 Pr2 O19 70.2(2) . . ?
O13 Pr2 O19 122.5(2) . . ?
O15 Pr2 O19 140.1(2) . . ?
O16 Pr2 O19 146.5(2) . . ?
C21 O5 Pr1 143.2(11) . . ?
C23 O6 Pr1 138.4(8) . . ?
C26 O7 Pr1 136.9(8) . . ?
C28 O8 Pr1 136.2(8) . . ?
F1 C20 F2 111.0(11) . . ?
F1 C20 F3 109.1(7) . . ?
F2 C20 F3 108.4(8) . . ?
F1 C20 C21 111.0(8) . . ?
F2 C20 C21 109.4(7) . . ?
F3 C20 C21 107.9(11) . . ?
O5 C21 C22 121.2(11) . . ?
O5 C21 C20 118.5(9) . . ?
C22 C21 C20 120.3(8) . . ?
C23 C22 C21 123.9(10) . . ?
C23 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
O6 C23 C22 126.4(9) . . ?
O6 C23 C24 113.0(8) . . ?
C22 C23 C24 120.6(8) . . ?
F4 C24 F6 108.6(7) . . ?
F4 C24 F5 107.3(7) . . ?
F6 C24 F5 107.2(6) . . ?
F4 C24 C23 112.1(7) . . ?
F6 C24 C23 111.4(7) . . ?
F5 C24 C23 110.0(8) . . ?
F9 C25 F7 109.6(7) . . ?
F9 C25 F8 109.6(7) . . ?
F7 C25 F8 108.3(7) . . ?
F9 C25 C26 110.1(8) . . ?
F7 C25 C26 110.4(8) . . ?
F8 C25 C26 108.7(8) . . ?
O7 C26 C27 122.4(9) . . ?
O7 C26 C25 117.8(8) . . ?
C27 C26 C25 119.7(7) . . ?
C28 C27 C26 123.5(9) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
O8 C28 C27 125.2(9) . . ?
O8 C28 C29 115.2(8) . . ?
C27 C28 C29 119.6(7) . . ?
F11 C29 F10 111.3(7) . . ?
F11 C29 F12 109.0(7) . . ?
F10 C29 F12 107.8(7) . . ?
F11 C29 C28 112.8(8) . . ?
F10 C29 C28 109.1(7) . . ?
F12 C29 C28 106.6(8) . . ?
C21' O5' Pr1 144.0(14) . . ?
C23' O6' Pr1 139.8(12) . . ?
C26' O7' Pr1 139.9(10) . . ?
C28' O8' Pr1 138.8(12) . . ?
F1' C20' F2' 110.0(15) . . ?
F1' C20' F3' 109.5(7) . . ?
F2' C20' F3' 108.9(8) . . ?
F1' C20' C21' 110.3(9) . . ?
F2' C20' C21' 109.2(8) . . ?
F3' C20' C21' 108.9(14) . . ?
O5' C21' C22' 120.4(13) . . ?
O5' C21' C20' 117.7(11) . . ?
C22' C21' C20' 121.9(9) . . ?
C21' C22' C23' 125.0(11) . . ?
C21' C22' H22' 117.5 . . ?
C23' C22' H22' 117.5 . . ?
O6' C23' C22' 124.7(12) . . ?
O6' C23' C24' 114.9(10) . . ?
C22' C23' C24' 120.4(8) . . ?
F5' C24' F4' 108.5(8) . . ?
F5' C24' F6' 108.4(7) . . ?
F4' C24' F6' 108.4(8) . . ?
F5' C24' C23' 109.5(8) . . ?
F4' C24' C23' 110.1(8) . . ?
F6' C24' C23' 111.8(10) . . ?
F9' C25' F8' 110.2(8) . . ?
F9' C25' F7' 109.9(8) . . ?
F8' C25' F7' 109.7(8) . . ?
F9' C25' C26' 108.7(9) . . ?
F8' C25' C26' 109.4(10) . . ?
F7' C25' C26' 109.0(9) . . ?
O7' C26' C27' 120.4(11) . . ?
O7' C26' C25' 120.8(11) . . ?
C27' C26' C25' 118.8(8) . . ?
C28' C27' C26' 123.9(11) . . ?
C28' C27' H27' 118.0 . . ?
C26' C27' H27' 118.0 . . ?
O8' C28' C27' 124.3(12) . . ?
O8' C28' C29' 113.7(10) . . ?
C27' C28' C29' 122.1(9) . . ?
F10' C29' F12' 110.9(7) . . ?
F10' C29' F11' 110.7(8) . . ?
F12' C29' F11' 110.5(7) . . ?
F10' C29' C28' 109.1(8) . . ?
F12' C29' C28' 107.9(9) . . ?
F11' C29' C28' 107.7(8) . . ?
N1 O1 Pr1 135.9(6) . . ?
N3 O3 Pr1 134.1(5) . . ?
C31 O9 Pr1 133.3(6) . . ?
C33 O10 Pr1 132.9(6) . . ?
N6 O11 Pr2 135.1(6) . . ?
N8 O13 Pr2 139.1(5) . . ?
C55 O15 Pr2 135.4(7) . . ?
C57 O16 Pr2 136.1(8) . . ?
C60 O17 Pr2 136.9(7) . . ?
C62 O18 Pr2 136.6(8) . . ?
C65 O19 Pr2 131.6(6) . . ?
C67 O20 Pr2 134.1(6) . . ?
O1 N1 C1 126.5(7) . . ?
O1 N1 C5' 121.7(8) . . ?
C1 N1 C5' 110.1(8) . . ?
O1 N1 C5 118.8(8) . . ?
C1 N1 C5 112.5(8) . . ?
C5' N1 C5 29.6(7) . . ?
O2 N2 C1 125.4(7) . . ?
O2 N2 C2' 123.1(9) . . ?
C1 N2 C2' 110.4(9) . . ?
O2 N2 C2 124.0(9) . . ?
C1 N2 C2 109.2(8) . . ?
C2' N2 C2 23.3(8) . . ?
O3 N3 C13 127.4(7) . . ?
O3 N3 C14 118.2(7) . . ?
C13 N3 C14 113.9(7) . . ?
O4 N4 C13 126.6(8) . . ?
O4 N4 C17 119.9(8) . . ?
C13 N4 C17 112.9(7) . . ?
C9 N5 C8 117.7(7) . . ?
O11 N6 C35 126.6(8) . . ?
O11 N6 C36 119.0(8) . . ?
C35 N6 C36 113.8(8) . . ?
O12 N7 C35 125.7(9) . . ?
O12 N7 C39 121.0(8) . . ?
C35 N7 C39 112.5(9) . . ?
O13 N8 C47 127.4(7) . . ?
O13 N8 C48 119.6(7) . . ?
C47 N8 C48 112.3(7) . . ?
O14 N9 C47 125.4(7) . . ?
O14 N9 C51 122.3(7) . . ?
C47 N9 C51 112.0(7) . . ?
C43 N10 C42 117.3(8) . . ?
N1 C1 N2 105.6(7) . . ?
N1 C1 C8 128.0(8) . . ?
N2 C1 C8 126.4(7) . . ?
N2 C2 C3 104(2) . . ?
N2 C2 C5 99.9(9) . . ?
C3 C2 C5 120(2) . . ?
N2 C2 C4 111.6(13) . . ?
C3 C2 C4 105.0(9) . . ?
C5 C2 C4 115.7(14) . . ?
N1 C5 C6 109.9(15) . . ?
N1 C5 C7 114.6(12) . . ?
C6 C5 C7 106.6(8) . . ?
N1 C5 C2 96.1(9) . . ?
C6 C5 C2 115.0(14) . . ?
C7 C5 C2 114.6(14) . . ?
N2 C2' C5' 97.2(9) . . ?
N2 C2' C3' 115(2) . . ?
C5' C2' C3' 113(2) . . ?
N2 C2' C4' 111.7(14) . . ?
C5' C2' C4' 114.2(16) . . ?
C3' C2' C4' 105.5(9) . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2' C4' H4'1 109.5 . . ?
C2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
N1 C5' C6' 105.1(15) . . ?
N1 C5' C7' 113.4(13) . . ?
C6' C5' C7' 106.5(8) . . ?
N1 C5' C2' 98.5(10) . . ?
C6' C5' C2' 117.3(16) . . ?
C7' C5' C2' 115.6(15) . . ?
C5' C6' H6'1 109.5 . . ?
C5' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C5' C7' H7'1 109.5 . . ?
C5' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C5' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
N5 C8 C12 122.8(8) . . ?
N5 C8 C1 117.0(7) . . ?
C12 C8 C1 120.2(8) . . ?
N5 C9 C10 122.4(8) . . ?
N5 C9 C13 117.5(7) . . ?
C10 C9 C13 120.2(8) . . ?
C11 C10 C9 118.9(9) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.3(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C8 117.9(9) . . ?
C11 C12 H12A 121.1 . . ?
C8 C12 H12A 121.1 . . ?
N3 C13 N4 107.4(8) . . ?
N3 C13 C9 127.0(8) . . ?
N4 C13 C9 125.6(8) . . ?
N3 C14 C16 110.1(8) . . ?
N3 C14 C15 105.4(8) . . ?
C16 C14 C15 111.3(9) . . ?
N3 C14 C17 100.3(7) . . ?
C16 C14 C17 114.3(9) . . ?
C15 C14 C17 114.3(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C19 106.3(9) . . ?
N4 C17 C18 109.3(8) . . ?
C19 C17 C18 109.2(9) . . ?
N4 C17 C14 100.6(7) . . ?
C19 C17 C14 115.8(8) . . ?
C18 C17 C14 114.7(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F15 C30 F14 107.1(9) . . ?
F15 C30 F13 106.9(10) . . ?
F14 C30 F13 107.0(9) . . ?
F15 C30 C31 111.9(8) . . ?
F14 C30 C31 114.3(9) . . ?
F13 C30 C31 109.3(8) . . ?
O9 C31 C32 127.0(8) . . ?
O9 C31 C30 113.8(8) . . ?
C32 C31 C30 119.1(8) . . ?
C33 C32 C31 122.3(8) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
O10 C33 C32 127.7(8) . . ?
O10 C33 C34 115.0(8) . . ?
C32 C33 C34 117.0(8) . . ?
F16 C34 F18 107.1(9) . . ?
F16 C34 F17 106.2(9) . . ?
F18 C34 F17 106.9(9) . . ?
F16 C34 C33 111.3(8) . . ?
F18 C34 C33 114.8(8) . . ?
F17 C34 C33 110.1(8) . . ?
N6 C35 N7 108.0(9) . . ?
N6 C35 C42 128.2(8) . . ?
N7 C35 C42 123.8(9) . . ?
C38 C36 N6 109.7(9) . . ?
C38 C36 C37 109.8(10) . . ?
N6 C36 C37 105.5(8) . . ?
C38 C36 C39 115.5(10) . . ?
N6 C36 C39 100.4(8) . . ?
C37 C36 C39 114.9(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 109.4(11) . . ?
N7 C39 C41 106.2(10) . . ?
C40 C39 C41 109.2(11) . . ?
N7 C39 C36 102.1(8) . . ?
C40 C39 C36 113.4(11) . . ?
C41 C39 C36 115.9(11) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C42 C46 121.8(9) . . ?
N10 C42 C35 117.7(8) . . ?
C46 C42 C35 120.5(8) . . ?
N10 C43 C44 125.4(8) . . ?
N10 C43 C47 117.4(8) . . ?
C44 C43 C47 117.2(8) . . ?
C45 C44 C43 115.4(9) . . ?
C45 C44 H44 122.3 . . ?
C43 C44 H44 122.3 . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C42 119.4(9) . . ?
C45 C46 H46 120.3 . . ?
C42 C46 H46 120.3 . . ?
N8 C47 N9 107.4(7) . . ?
N8 C47 C43 126.1(8) . . ?
N9 C47 C43 126.5(8) . . ?
N8 C48 C49 109.8(8) . . ?
N8 C48 C50 106.0(7) . . ?
C49 C48 C50 110.4(8) . . ?
N8 C48 C51 100.9(7) . . ?
C49 C48 C51 115.9(8) . . ?
C50 C48 C51 113.0(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 C53 110.3(8) . . ?
N9 C51 C52 104.2(7) . . ?
C53 C51 C52 110.5(9) . . ?
N9 C51 C48 100.2(7) . . ?
C53 C51 C48 116.3(8) . . ?
C52 C51 C48 114.0(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F19 C54 F20 106(2) . . ?
F19 C54 F21 108.0(15) . . ?
F20 C54 F21 101.5(17) . . ?
F19 C54 C55 115.7(12) . . ?
F20 C54 C55 108.8(13) . . ?
F21 C54 C55 115.1(16) . . ?
O15 C55 C56 128.6(11) . . ?
O15 C55 C54 114.6(12) . . ?
C56 C55 C54 116.7(11) . . ?
C57 C56 C55 120.7(10) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
O16 C57 C56 129.1(11) . . ?
O16 C57 C58 115.5(12) . . ?
C56 C57 C58 115.1(11) . . ?
F22 C58 F24 108.2(15) . . ?
F22 C58 F23 103.7(13) . . ?
F24 C58 F23 107.3(15) . . ?
F22 C58 C57 115.8(15) . . ?
F24 C58 C57 111.4(11) . . ?
F23 C58 C57 109.9(14) . . ?
F26 C59 F25 109.9(18) . . ?
F26 C59 F27 106.2(17) . . ?
F25 C59 F27 103.2(17) . . ?
F26 C59 C60 115.7(18) . . ?
F25 C59 C60 112.2(14) . . ?
F27 C59 C60 108.7(19) . . ?
O17 C60 C61 126.1(11) . . ?
O17 C60 C59 112.4(11) . . ?
C61 C60 C59 121.0(11) . . ?
C60 C61 C62 123.8(12) . . ?
C60 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
O18 C62 C61 124.5(11) . . ?
O18 C62 C63 113.9(11) . . ?
C61 C62 C63 121.5(12) . . ?
F29 C63 F30 108.7(11) . . ?
F29 C63 F28 106.3(14) . . ?
F30 C63 F28 104.9(13) . . ?
F29 C63 C62 113.5(12) . . ?
F30 C63 C62 110.0(14) . . ?
F28 C63 C62 113.0(12) . . ?
F33 C64 F32 106.3(11) . . ?
F33 C64 F31 107.9(11) . . ?
F32 C64 F31 106.9(10) . . ?
F33 C64 C65 111.9(9) . . ?
F32 C64 C65 109.9(10) . . ?
F31 C64 C65 113.6(10) . . ?
O19 C65 C66 130.1(9) . . ?
O19 C65 C64 110.9(9) . . ?
C66 C65 C64 119.0(9) . . ?
C65 C66 C67 121.9(9) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
O20 C67 C66 126.4(9) . . ?
O20 C67 C68 113.7(9) . . ?
C66 C67 C68 119.9(9) . . ?
F35 C68 F34 108.0(10) . . ?
F35 C68 F36 107.7(10) . . ?
F34 C68 F36 105.0(10) . . ?
F35 C68 C67 112.6(10) . . ?
F34 C68 C67 114.0(10) . . ?
F36 C68 C67 109.0(9) . . ?
C71 C70 C69 112.0(10) . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 112.2(10) . . ?
C72 C71 H71A 109.2 . . ?
C70 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C70 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 C73 112.7(10) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 112.0(10) . . ?
C72 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 C75 110.6(10) . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C70' C69' H69D 109.5 . . ?
C70' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C70' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C69' C70' C71' 111.6(10) . . ?
C69' C70' H70C 109.3 . . ?
C71' C70' H70C 109.3 . . ?
C69' C70' H70D 109.3 . . ?
C71' C70' H70D 109.3 . . ?
H70C C70' H70D 108.0 . . ?
C72' C71' C70' 111.7(10) . . ?
C72' C71' H71C 109.3 . . ?
C70' C71' H71C 109.3 . . ?
C72' C71' H71D 109.3 . . ?
C70' C71' H71D 109.3 . . ?
H71C C71' H71D 107.9 . . ?
C71' C72' C73' 112.1(10) . . ?
C71' C72' H72C 109.2 . . ?
C73' C72' H72C 109.2 . . ?
C71' C72' H72D 109.2 . . ?
C73' C72' H72D 109.2 . . ?
H72C C72' H72D 107.9 . . ?
C72' C73' C74' 111.6(10) . . ?
C72' C73' H73C 109.3 . . ?
C74' C73' H73C 109.3 . . ?
C72' C73' H73D 109.3 . . ?
C74' C73' H73D 109.3 . . ?
H73C C73' H73D 108.0 . . ?
C75' C74' C73' 111.2(10) . . ?
C75' C74' H74C 109.4 . . ?
C73' C74' H74C 109.4 . . ?
C75' C74' H74D 109.4 . . ?
C73' C74' H74D 109.4 . . ?
H74C C74' H74D 108.0 . . ?
C74' C75' H75D 109.5 . . ?
C74' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C74' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Pr1 O5 C21 -148.9(9) . . . . ?
O8 Pr1 O5 C21 -69.7(11) . . . . ?
O1 Pr1 O5 C21 155.0(11) . . . . ?
O8' Pr1 O5 C21 -62.5(12) . . . . ?
O9 Pr1 O5 C21 76.0(11) . . . . ?
O6 Pr1 O5 C21 0.0(12) . . . . ?
O6' Pr1 O5 C21 -131.6(13) . . . . ?
O5' Pr1 O5 C21 -11(10) . . . . ?
O7 Pr1 O5 C21 -132.3(11) . . . . ?
O7' Pr1 O5 C21 -0.5(9) . . . . ?
O10 Pr1 O5 C21 31.5(13) . . . . ?
O3 Pr1 O6 C23 158.5(7) . . . . ?
O8 Pr1 O6 C23 105.3(10) . . . . ?
O1 Pr1 O6 C23 -36.0(12) . . . . ?
O8' Pr1 O6 C23 108.3(11) . . . . ?
O9 Pr1 O6 C23 -84.7(10) . . . . ?
O6' Pr1 O6 C23 46.6(12) . . . . ?
O5 Pr1 O6 C23 0.0(11) . . . . ?
O5' Pr1 O6 C23 0.9(8) . . . . ?
O7 Pr1 O6 C23 52.6(11) . . . . ?
O7' Pr1 O6 C23 177(5) . . . . ?
O10 Pr1 O6 C23 -158.1(10) . . . . ?
O3 Pr1 O7 C26 -111.5(9) . . . . ?
O8 Pr1 O7 C26 -30.1(10) . . . . ?
O1 Pr1 O7 C26 158.3(10) . . . . ?
O8' Pr1 O7 C26 -26.7(8) . . . . ?
O9 Pr1 O7 C26 122.2(9) . . . . ?
O6 Pr1 O7 C26 26.3(10) . . . . ?
O6' Pr1 O7 C26 72(4) . . . . ?
O5 Pr1 O7 C26 76.6(9) . . . . ?
O5' Pr1 O7 C26 73.1(9) . . . . ?
O7' Pr1 O7 C26 18.3(12) . . . . ?
O10 Pr1 O7 C26 -81.6(10) . . . . ?
O3 Pr1 O8 C28 113.7(10) . . . . ?
O1 Pr1 O8 C28 40.9(12) . . . . ?
O8' Pr1 O8 C28 -123(4) . . . . ?
O9 Pr1 O8 C28 -117.7(10) . . . . ?
O6 Pr1 O8 C28 -100.5(10) . . . . ?
O6' Pr1 O8 C28 21.4(10) . . . . ?
O5 Pr1 O8 C28 -37.0(11) . . . . ?
O5' Pr1 O8 C28 -40.3(11) . . . . ?
O7 Pr1 O8 C28 29.6(11) . . . . ?
O7' Pr1 O8 C28 -108.7(9) . . . . ?
O10 Pr1 O8 C28 -174.4(10) . . . . ?
Pr1 O5 C21 C22 0.0(10) . . . . ?
Pr1 O5 C21 C20 -180.0(10) . . . . ?
F1 C20 C21 O5 -44.1(9) . . . . ?
F2 C20 C21 O5 -166.9(12) . . . . ?
F3 C20 C21 O5 75.4(8) . . . . ?
F1 C20 C21 C22 135.9(9) . . . . ?
F2 C20 C21 C22 13.1(12) . . . . ?
F3 C20 C21 C22 -104.6(8) . . . . ?
O5 C21 C22 C23 0.00(15) . . . . ?
C20 C21 C22 C23 180.00(8) . . . . ?
Pr1 O6 C23 C22 0.0(9) . . . . ?
Pr1 O6 C23 C24 180.0(9) . . . . ?
C21 C22 C23 O6 -0.01(16) . . . . ?
C21 C22 C23 C24 -179.99(9) . . . . ?
O6 C23 C24 F4 169.6(9) . . . . ?
C22 C23 C24 F4 -10.4(9) . . . . ?
O6 C23 C24 F6 47.7(8) . . . . ?
C22 C23 C24 F6 -132.3(8) . . . . ?
O6 C23 C24 F5 -71.0(8) . . . . ?
C22 C23 C24 F5 108.9(8) . . . . ?
Pr1 O7 C26 C27 24.6(8) . . . . ?
Pr1 O7 C26 C25 -155.4(8) . . . . ?
F9 C25 C26 O7 88.0(9) . . . . ?
F7 C25 C26 O7 -33.2(9) . . . . ?
F8 C25 C26 O7 -151.9(9) . . . . ?
F9 C25 C26 C27 -92.0(9) . . . . ?
F7 C25 C26 C27 146.8(9) . . . . ?
F8 C25 C26 C27 28.1(9) . . . . ?
O7 C26 C27 C28 0.00(15) . . . . ?
C25 C26 C27 C28 180.00(8) . . . . ?
Pr1 O8 C28 C27 -24.7(9) . . . . ?
Pr1 O8 C28 C29 155.3(9) . . . . ?
C26 C27 C28 O8 0.02(15) . . . . ?
C26 C27 C28 C29 179.96(9) . . . . ?
O8 C28 C29 F11 -44.1(8) . . . . ?
C27 C28 C29 F11 135.9(8) . . . . ?
O8 C28 C29 F10 -168.3(8) . . . . ?
C27 C28 C29 F10 11.7(8) . . . . ?
O8 C28 C29 F12 75.5(8) . . . . ?
C27 C28 C29 F12 -104.5(8) . . . . ?
O3 Pr1 O5' C21' -13(2) . . . . ?
O8 Pr1 O5' C21' 61.5(15) . . . . ?
O1 Pr1 O5' C21' -74.0(14) . . . . ?
O8' Pr1 O5' C21' 68.6(15) . . . . ?
O9 Pr1 O5' C21' -152.4(15) . . . . ?
O6 Pr1 O5' C21' 131.1(16) . . . . ?
O6' Pr1 O5' C21' -2.4(16) . . . . ?
O5 Pr1 O5' C21' -60(10) . . . . ?
O7 Pr1 O5' C21' -2.5(12) . . . . ?
O7' Pr1 O5' C21' 130.5(15) . . . . ?
O10 Pr1 O5' C21' 159.7(12) . . . . ?
O3 Pr1 O6' C23' 177.5(13) . . . . ?
O8 Pr1 O6' C23' -104.3(14) . . . . ?
O1 Pr1 O6' C23' 90.2(14) . . . . ?
O8' Pr1 O6' C23' -100.0(14) . . . . ?
O9 Pr1 O6' C23' 45.0(16) . . . . ?
O6 Pr1 O6' C23' -42.2(15) . . . . ?
O5 Pr1 O6' C23' 5.8(11) . . . . ?
O5' Pr1 O6' C23' 2.1(15) . . . . ?
O7 Pr1 O6' C23' -179(100) . . . . ?
O7' Pr1 O6' C23' -49.3(15) . . . . ?
O10 Pr1 O6' C23' -145.3(10) . . . . ?
O3 Pr1 O7' C26' 84.3(11) . . . . ?
O8 Pr1 O7' C26' 26.6(10) . . . . ?
O1 Pr1 O7' C26' -117.9(12) . . . . ?
O8' Pr1 O7' C26' 28.6(13) . . . . ?
O9 Pr1 O7' C26' -158.6(12) . . . . ?
O6 Pr1 O7' C26' -80(4) . . . . ?
O6' Pr1 O7' C26' -26.8(13) . . . . ?
O5 Pr1 O7' C26' -76.5(11) . . . . ?
O5' Pr1 O7' C26' -75.7(12) . . . . ?
O7 Pr1 O7' C26' -19.7(14) . . . . ?
O10 Pr1 O7' C26' 126.8(13) . . . . ?
O3 Pr1 O8' C28' -167.1(13) . . . . ?
O8 Pr1 O8' C28' 137(4) . . . . ?
O1 Pr1 O8' C28' 118.8(14) . . . . ?
O9 Pr1 O8' C28' -38.3(15) . . . . ?
O6 Pr1 O8' C28' -19.3(12) . . . . ?
O6' Pr1 O8' C28' 103.0(13) . . . . ?
O5 Pr1 O8' C28' 42.3(14) . . . . ?
O5' Pr1 O8' C28' 39.3(14) . . . . ?
O7 Pr1 O8' C28' 111.0(12) . . . . ?
O7' Pr1 O8' C28' -27.7(14) . . . . ?
O10 Pr1 O8' C28' -94.1(13) . . . . ?
Pr1 O5' C21' C22' 2.0(14) . . . . ?
Pr1 O5' C21' C20' -178.0(14) . . . . ?
F1' C20' C21' O5' 45.9(12) . . . . ?
F2' C20' C21' O5' 166.9(16) . . . . ?
F3' C20' C21' O5' -74.3(10) . . . . ?
F1' C20' C21' C22' -134.1(12) . . . . ?
F2' C20' C21' C22' -13.1(16) . . . . ?
F3' C20' C21' C22' 105.7(10) . . . . ?
O5' C21' C22' C23' 0.00(15) . . . . ?
C20' C21' C22' C23' -179.99(8) . . . . ?
Pr1 O6' C23' C22' -1.8(13) . . . . ?
Pr1 O6' C23' C24' 178.2(13) . . . . ?
C21' C22' C23' O6' -0.01(16) . . . . ?
C21' C22' C23' C24' 180.00(9) . . . . ?
O6' C23' C24' F5' -73.6(10) . . . . ?
C22' C23' C24' F5' 106.4(10) . . . . ?
O6' C23' C24' F4' 167.2(10) . . . . ?
C22' C23' C24' F4' -12.8(10) . . . . ?
O6' C23' C24' F6' 46.6(9) . . . . ?
C22' C23' C24' F6' -133.4(9) . . . . ?
Pr1 O7' C26' C27' -23.6(11) . . . . ?
Pr1 O7' C26' C25' 156.4(11) . . . . ?
F9' C25' C26' O7' -95.2(11) . . . . ?
F8' C25' C26' O7' 25.1(10) . . . . ?
F7' C25' C26' O7' 145.1(11) . . . . ?
F9' C25' C26' C27' 84.8(11) . . . . ?
F8' C25' C26' C27' -154.9(10) . . . . ?
F7' C25' C26' C27' -34.9(11) . . . . ?
O7' C26' C27' C28' -0.01(15) . . . . ?
C25' C26' C27' C28' 180.00(8) . . . . ?
Pr1 O8' C28' C27' 23.4(12) . . . . ?
Pr1 O8' C28' C29' -156.6(12) . . . . ?
C26' C27' C28' O8' 0.01(15) . . . . ?
C26' C27' C28' C29' 180.00(9) . . . . ?
O8' C28' C29' F10' -165.8(9) . . . . ?
C27' C28' C29' F10' 14.2(9) . . . . ?
O8' C28' C29' F12' -45.3(9) . . . . ?
C27' C28' C29' F12' 134.7(9) . . . . ?
O8' C28' C29' F11' 74.0(9) . . . . ?
C27' C28' C29' F11' -106.0(9) . . . . ?
O3 Pr1 O1 N1 114.8(9) . . . . ?
O8 Pr1 O1 N1 -175.7(8) . . . . ?
O8' Pr1 O1 N1 -172.5(9) . . . . ?
O9 Pr1 O1 N1 -7.8(9) . . . . ?
O6 Pr1 O1 N1 -55.3(10) . . . . ?
O6' Pr1 O1 N1 -156.2(10) . . . . ?
O5 Pr1 O1 N1 -89.1(10) . . . . ?
O5' Pr1 O1 N1 -88.2(10) . . . . ?
O7 Pr1 O1 N1 -164.5(10) . . . . ?
O7' Pr1 O1 N1 -47.9(11) . . . . ?
O10 Pr1 O1 N1 47.7(10) . . . . ?
O8 Pr1 O3 N3 107.5(8) . . . . ?
O1 Pr1 O3 N3 -114.4(7) . . . . ?
O8' Pr1 O3 N3 101.4(8) . . . . ?
O9 Pr1 O3 N3 -41.9(7) . . . . ?
O6 Pr1 O3 N3 55.5(9) . . . . ?
O6' Pr1 O3 N3 176.2(8) . . . . ?
O5 Pr1 O3 N3 -168.3(8) . . . . ?
O5' Pr1 O3 N3 -174.2(10) . . . . ?
O7 Pr1 O3 N3 175.7(8) . . . . ?
O7' Pr1 O3 N3 52.2(9) . . . . ?
O10 Pr1 O3 N3 11.4(7) . . . . ?
O3 Pr1 O9 C31 79.6(7) . . . . ?
O8 Pr1 O9 C31 -37.5(10) . . . . ?
O1 Pr1 O9 C31 157.6(8) . . . . ?
O8' Pr1 O9 C31 -36.4(9) . . . . ?
O6 Pr1 O9 C31 -54.9(8) . . . . ?
O6' Pr1 O9 C31 -159.5(8) . . . . ?
O5 Pr1 O9 C31 -124.0(8) . . . . ?
O5' Pr1 O9 C31 -120.0(9) . . . . ?
O7 Pr1 O9 C31 -167.8(7) . . . . ?
O7' Pr1 O9 C31 -46.4(8) . . . . ?
O10 Pr1 O9 C31 25.1(7) . . . . ?
O3 Pr1 O10 C33 -158.2(8) . . . . ?
O8 Pr1 O10 C33 124.9(8) . . . . ?
O1 Pr1 O10 C33 -83.8(8) . . . . ?
O8' Pr1 O10 C33 119.3(9) . . . . ?
O9 Pr1 O10 C33 -25.3(7) . . . . ?
O6 Pr1 O10 C33 51.5(8) . . . . ?
O6' Pr1 O10 C33 162.5(11) . . . . ?
O5 Pr1 O10 C33 21.7(10) . . . . ?
O5' Pr1 O10 C33 25.3(10) . . . . ?
O7 Pr1 O10 C33 171.0(8) . . . . ?
O7' Pr1 O10 C33 55.3(8) . . . . ?
O17 Pr2 O11 N6 104.3(8) . . . . ?
O18 Pr2 O11 N6 58.0(8) . . . . ?
O20 Pr2 O11 N6 -40.4(8) . . . . ?
O13 Pr2 O11 N6 -111.1(7) . . . . ?
O15 Pr2 O11 N6 -177.0(6) . . . . ?
O16 Pr2 O11 N6 178.9(8) . . . . ?
O19 Pr2 O11 N6 12.7(7) . . . . ?
O11 Pr2 O13 N8 107.5(8) . . . . ?
O17 Pr2 O13 N8 179.4(7) . . . . ?
O18 Pr2 O13 N8 -61.5(9) . . . . ?
O20 Pr2 O13 N8 -16.2(8) . . . . ?
O15 Pr2 O13 N8 -104.9(8) . . . . ?
O16 Pr2 O13 N8 -178.1(8) . . . . ?
O19 Pr2 O13 N8 36.3(9) . . . . ?
O11 Pr2 O15 C55 -0.8(12) . . . . ?
O17 Pr2 O15 C55 73.7(11) . . . . ?
O18 Pr2 O15 C55 140.3(11) . . . . ?
O20 Pr2 O15 C55 -145.1(11) . . . . ?
O13 Pr2 O15 C55 -70.9(10) . . . . ?
O16 Pr2 O15 C55 3.5(10) . . . . ?
O19 Pr2 O15 C55 164.6(10) . . . . ?
O11 Pr2 O16 C57 175.4(12) . . . . ?
O17 Pr2 O16 C57 -101.9(11) . . . . ?
O18 Pr2 O16 C57 -51.8(12) . . . . ?
O20 Pr2 O16 C57 51.9(12) . . . . ?
O13 Pr2 O16 C57 79.6(11) . . . . ?
O15 Pr2 O16 C57 -2.1(11) . . . . ?
O19 Pr2 O16 C57 -160.1(10) . . . . ?
O11 Pr2 O17 C60 -154.1(15) . . . . ?
O18 Pr2 O17 C60 -8.1(14) . . . . ?
O20 Pr2 O17 C60 -25.4(16) . . . . ?
O13 Pr2 O17 C60 130.3(14) . . . . ?
O15 Pr2 O17 C60 60.0(14) . . . . ?
O16 Pr2 O17 C60 127.8(15) . . . . ?
O19 Pr2 O17 C60 -80.1(14) . . . . ?
O11 Pr2 O18 C62 68.2(13) . . . . ?
O17 Pr2 O18 C62 18.9(12) . . . . ?
O20 Pr2 O18 C62 -172.3(12) . . . . ?
O13 Pr2 O18 C62 -127.2(12) . . . . ?
O15 Pr2 O18 C62 -82.1(12) . . . . ?
O16 Pr2 O18 C62 -32.8(13) . . . . ?
O19 Pr2 O18 C62 113.9(12) . . . . ?
O11 Pr2 O19 C65 -156.2(8) . . . . ?
O17 Pr2 O19 C65 124.9(7) . . . . ?
O18 Pr2 O19 C65 56.4(7) . . . . ?
O20 Pr2 O19 C65 -22.1(7) . . . . ?
O13 Pr2 O19 C65 -76.1(8) . . . . ?
O15 Pr2 O19 C65 32.4(9) . . . . ?
O16 Pr2 O19 C65 179.0(7) . . . . ?
O11 Pr2 O20 C67 77.8(9) . . . . ?
O17 Pr2 O20 C67 -37.2(10) . . . . ?
O18 Pr2 O20 C67 -54.1(8) . . . . ?
O13 Pr2 O20 C67 157.6(9) . . . . ?
O15 Pr2 O20 C67 -125.4(8) . . . . ?
O16 Pr2 O20 C67 -175.1(8) . . . . ?
O19 Pr2 O20 C67 23.0(8) . . . . ?
Pr1 O1 N1 C1 -51.7(14) . . . . ?
Pr1 O1 N1 C5' 144.5(9) . . . . ?
Pr1 O1 N1 C5 110.3(10) . . . . ?
Pr1 O3 N3 C13 51.8(11) . . . . ?
Pr1 O3 N3 C14 -120.2(7) . . . . ?
Pr2 O11 N6 C35 51.5(12) . . . . ?
Pr2 O11 N6 C36 -119.8(8) . . . . ?
Pr2 O13 N8 C47 -45.9(12) . . . . ?
Pr2 O13 N8 C48 123.8(8) . . . . ?
O1 N1 C1 N2 -180.0(9) . . . . ?
C5' N1 C1 N2 -14.7(11) . . . . ?
C5 N1 C1 N2 17.1(11) . . . . ?
O1 N1 C1 C8 -0.8(15) . . . . ?
C5' N1 C1 C8 164.5(10) . . . . ?
C5 N1 C1 C8 -163.8(9) . . . . ?
O2 N2 C1 N1 177.6(9) . . . . ?
C2' N2 C1 N1 -14.2(11) . . . . ?
C2 N2 C1 N1 10.6(11) . . . . ?
O2 N2 C1 C8 -1.6(15) . . . . ?
C2' N2 C1 C8 166.6(10) . . . . ?
C2 N2 C1 C8 -168.6(9) . . . . ?
O2 N2 C2 C3 36(2) . . . . ?
C1 N2 C2 C3 -156.8(17) . . . . ?
C2' N2 C2 C3 -60(3) . . . . ?
O2 N2 C2 C5 160.3(10) . . . . ?
C1 N2 C2 C5 -32.5(13) . . . . ?
C2' N2 C2 C5 65(2) . . . . ?
O2 N2 C2 C4 -76.9(16) . . . . ?
C1 N2 C2 C4 90.3(13) . . . . ?
C2' N2 C2 C4 -173(3) . . . . ?
O1 N1 C5 C6 40.2(15) . . . . ?
C1 N1 C5 C6 -155.4(12) . . . . ?
C5' N1 C5 C6 -64(2) . . . . ?
O1 N1 C5 C7 -79.9(14) . . . . ?
C1 N1 C5 C7 84.6(13) . . . . ?
C5' N1 C5 C7 176(2) . . . . ?
O1 N1 C5 C2 159.6(10) . . . . ?
C1 N1 C5 C2 -36.0(12) . . . . ?
C5' N1 C5 C2 55.4(16) . . . . ?
N2 C2 C5 N1 37.3(12) . . . . ?
C3 C2 C5 N1 150.1(19) . . . . ?
C4 C2 C5 N1 -82.6(14) . . . . ?
N2 C2 C5 C6 152.6(14) . . . . ?
C3 C2 C5 C6 -95(2) . . . . ?
C4 C2 C5 C6 32.7(19) . . . . ?
N2 C2 C5 C7 -83.4(13) . . . . ?
C3 C2 C5 C7 29(2) . . . . ?
C4 C2 C5 C7 156.8(14) . . . . ?
O2 N2 C2' C5' -156.1(11) . . . . ?
C1 N2 C2' C5' 35.3(13) . . . . ?
C2 N2 C2' C5' -56(2) . . . . ?
O2 N2 C2' C3' -36(2) . . . . ?
C1 N2 C2' C3' 155.4(18) . . . . ?
C2 N2 C2' C3' 64(3) . . . . ?
O2 N2 C2' C4' 84.2(18) . . . . ?
C1 N2 C2' C4' -84.4(15) . . . . ?
C2 N2 C2' C4' -176(3) . . . . ?
O1 N1 C5' C6' -36.5(16) . . . . ?
C1 N1 C5' C6' 157.3(12) . . . . ?
C5 N1 C5' C6' 57(2) . . . . ?
O1 N1 C5' C7' 79.4(16) . . . . ?
C1 N1 C5' C7' -86.7(13) . . . . ?
C5 N1 C5' C7' 173(3) . . . . ?
O1 N1 C5' C2' -157.8(11) . . . . ?
C1 N1 C5' C2' 36.0(13) . . . . ?
C5 N1 C5' C2' -64.4(17) . . . . ?
N2 C2' C5' N1 -39.3(13) . . . . ?
C3' C2' C5' N1 -161(2) . . . . ?
C4' C2' C5' N1 78.4(15) . . . . ?
N2 C2' C5' C6' -151.2(14) . . . . ?
C3' C2' C5' C6' 87(3) . . . . ?
C4' C2' C5' C6' -33(2) . . . . ?
N2 C2' C5' C7' 81.8(14) . . . . ?
C3' C2' C5' C7' -40(2) . . . . ?
C4' C2' C5' C7' -160.5(15) . . . . ?
C9 N5 C8 C12 1.1(12) . . . . ?
C9 N5 C8 C1 -178.3(7) . . . . ?
N1 C1 C8 N5 -18.2(13) . . . . ?
N2 C1 C8 N5 160.8(8) . . . . ?
N1 C1 C8 C12 162.4(9) . . . . ?
N2 C1 C8 C12 -18.6(13) . . . . ?
C8 N5 C9 C10 -1.5(12) . . . . ?
C8 N5 C9 C13 177.4(7) . . . . ?
N5 C9 C10 C11 0.8(14) . . . . ?
C13 C9 C10 C11 -178.0(8) . . . . ?
C9 C10 C11 C12 0.3(15) . . . . ?
C10 C11 C12 C8 -0.6(14) . . . . ?
N5 C8 C12 C11 0.0(13) . . . . ?
C1 C8 C12 C11 179.3(8) . . . . ?
O3 N3 C13 N4 -179.1(7) . . . . ?
C14 N3 C13 N4 -6.8(10) . . . . ?
O3 N3 C13 C9 1.0(13) . . . . ?
C14 N3 C13 C9 173.2(8) . . . . ?
O4 N4 C13 N3 -179.9(9) . . . . ?
C17 N4 C13 N3 -8.9(10) . . . . ?
O4 N4 C13 C9 0.1(14) . . . . ?
C17 N4 C13 C9 171.1(8) . . . . ?
N5 C9 C13 N3 18.1(12) . . . . ?
C10 C9 C13 N3 -163.0(8) . . . . ?
N5 C9 C13 N4 -161.9(8) . . . . ?
C10 C9 C13 N4 17.0(13) . . . . ?
O3 N3 C14 C16 -47.9(11) . . . . ?
C13 N3 C14 C16 139.1(9) . . . . ?
O3 N3 C14 C15 72.3(9) . . . . ?
C13 N3 C14 C15 -100.7(9) . . . . ?
O3 N3 C14 C17 -168.7(7) . . . . ?
C13 N3 C14 C17 18.3(9) . . . . ?
O4 N4 C17 C19 70.1(11) . . . . ?
C13 N4 C17 C19 -101.6(9) . . . . ?
O4 N4 C17 C18 -47.8(13) . . . . ?
C13 N4 C17 C18 140.6(9) . . . . ?
O4 N4 C17 C14 -168.8(8) . . . . ?
C13 N4 C17 C14 19.6(10) . . . . ?
N3 C14 C17 N4 -20.5(9) . . . . ?
C16 C14 C17 N4 -138.3(9) . . . . ?
C15 C14 C17 N4 91.7(9) . . . . ?
N3 C14 C17 C19 93.6(10) . . . . ?
C16 C14 C17 C19 -24.1(13) . . . . ?
C15 C14 C17 C19 -154.1(9) . . . . ?
N3 C14 C17 C18 -137.7(9) . . . . ?
C16 C14 C17 C18 104.6(11) . . . . ?
C15 C14 C17 C18 -25.4(12) . . . . ?
Pr1 O9 C31 C32 -18.9(13) . . . . ?
Pr1 O9 C31 C30 163.3(5) . . . . ?
F15 C30 C31 O9 -50.8(11) . . . . ?
F14 C30 C31 O9 -172.7(8) . . . . ?
F13 C30 C31 O9 67.4(10) . . . . ?
F15 C30 C31 C32 131.3(10) . . . . ?
F14 C30 C31 C32 9.4(12) . . . . ?
F13 C30 C31 C32 -110.5(10) . . . . ?
O9 C31 C32 C33 -3.3(14) . . . . ?
C30 C31 C32 C33 174.3(8) . . . . ?
Pr1 O10 C33 C32 19.2(14) . . . . ?
Pr1 O10 C33 C34 -166.6(6) . . . . ?
C31 C32 C33 O10 3.0(15) . . . . ?
C31 C32 C33 C34 -171.1(9) . . . . ?
O10 C33 C34 F16 50.5(12) . . . . ?
C32 C33 C34 F16 -134.6(9) . . . . ?
O10 C33 C34 F18 172.4(9) . . . . ?
C32 C33 C34 F18 -12.8(14) . . . . ?
O10 C33 C34 F17 -67.0(11) . . . . ?
C32 C33 C34 F17 107.9(10) . . . . ?
O11 N6 C35 N7 179.5(8) . . . . ?
C36 N6 C35 N7 -8.8(11) . . . . ?
O11 N6 C35 C42 -3.4(15) . . . . ?
C36 N6 C35 C42 168.2(9) . . . . ?
O12 N7 C35 N6 -173.9(9) . . . . ?
C39 N7 C35 N6 -3.7(11) . . . . ?
O12 N7 C35 C42 8.9(16) . . . . ?
C39 N7 C35 C42 179.1(9) . . . . ?
O11 N6 C36 C38 -48.9(12) . . . . ?
C35 N6 C36 C38 138.7(10) . . . . ?
O11 N6 C36 C37 69.4(11) . . . . ?
C35 N6 C36 C37 -103.0(10) . . . . ?
O11 N6 C36 C39 -170.9(8) . . . . ?
C35 N6 C36 C39 16.7(10) . . . . ?
O12 N7 C39 C40 -55.1(14) . . . . ?
C35 N7 C39 C40 134.2(11) . . . . ?
O12 N7 C39 C41 62.6(13) . . . . ?
C35 N7 C39 C41 -108.1(11) . . . . ?
O12 N7 C39 C36 -175.5(9) . . . . ?
C35 N7 C39 C36 13.7(11) . . . . ?
C38 C36 C39 N7 -134.3(10) . . . . ?
N6 C36 C39 N7 -16.5(10) . . . . ?
C37 C36 C39 N7 96.2(10) . . . . ?
C38 C36 C39 C40 108.0(13) . . . . ?
N6 C36 C39 C40 -134.1(11) . . . . ?
C37 C36 C39 C40 -21.5(15) . . . . ?
C38 C36 C39 C41 -19.4(14) . . . . ?
N6 C36 C39 C41 98.4(11) . . . . ?
C37 C36 C39 C41 -148.9(10) . . . . ?
C43 N10 C42 C46 0.1(12) . . . . ?
C43 N10 C42 C35 179.3(8) . . . . ?
N6 C35 C42 N10 28.1(14) . . . . ?
N7 C35 C42 N10 -155.4(9) . . . . ?
N6 C35 C42 C46 -152.7(10) . . . . ?
N7 C35 C42 C46 23.8(14) . . . . ?
C42 N10 C43 C44 -1.2(13) . . . . ?
C42 N10 C43 C47 179.5(7) . . . . ?
N10 C43 C44 C45 2.2(14) . . . . ?
C47 C43 C44 C45 -178.4(8) . . . . ?
C43 C44 C45 C46 -2.3(14) . . . . ?
C44 C45 C46 C42 1.4(15) . . . . ?
N10 C42 C46 C45 -0.2(14) . . . . ?
C35 C42 C46 C45 -179.4(9) . . . . ?
O13 N8 C47 N9 -179.3(8) . . . . ?
C48 N8 C47 N9 10.4(9) . . . . ?
O13 N8 C47 C43 1.2(14) . . . . ?
C48 N8 C47 C43 -169.0(8) . . . . ?
O14 N9 C47 N8 -178.4(8) . . . . ?
C51 N9 C47 N8 8.2(10) . . . . ?
O14 N9 C47 C43 1.1(14) . . . . ?
C51 N9 C47 C43 -172.3(8) . . . . ?
N10 C43 C47 N8 -27.6(12) . . . . ?
C44 C43 C47 N8 153.0(9) . . . . ?
N10 C43 C47 N9 153.0(8) . . . . ?
C44 C43 C47 N9 -26.4(13) . . . . ?
O13 N8 C48 C49 42.6(10) . . . . ?
C47 N8 C48 C49 -146.3(8) . . . . ?
O13 N8 C48 C50 -76.7(10) . . . . ?
C47 N8 C48 C50 94.5(9) . . . . ?
O13 N8 C48 C51 165.4(7) . . . . ?
C47 N8 C48 C51 -23.5(9) . . . . ?
O14 N9 C51 C53 41.3(11) . . . . ?
C47 N9 C51 C53 -145.1(8) . . . . ?
O14 N9 C51 C52 -77.3(10) . . . . ?
C47 N9 C51 C52 96.3(9) . . . . ?
O14 N9 C51 C48 164.5(8) . . . . ?
C47 N9 C51 C48 -21.9(9) . . . . ?
N8 C48 C51 N9 25.0(8) . . . . ?
C49 C48 C51 N9 143.5(8) . . . . ?
C50 C48 C51 N9 -87.8(9) . . . . ?
N8 C48 C51 C53 143.9(8) . . . . ?
C49 C48 C51 C53 -97.6(11) . . . . ?
C50 C48 C51 C53 31.1(11) . . . . ?
N8 C48 C51 C52 -85.7(9) . . . . ?
C49 C48 C51 C52 32.9(12) . . . . ?
C50 C48 C51 C52 161.6(8) . . . . ?
Pr2 O15 C55 C56 -4(2) . . . . ?
Pr2 O15 C55 C54 177.8(9) . . . . ?
F19 C54 C55 O15 41(2) . . . . ?
F20 C54 C55 O15 -79.0(19) . . . . ?
F21 C54 C55 O15 167.9(16) . . . . ?
F19 C54 C55 C56 -137.9(18) . . . . ?
F20 C54 C55 C56 102(2) . . . . ?
F21 C54 C55 C56 -11(2) . . . . ?
O15 C55 C56 C57 1(2) . . . . ?
C54 C55 C56 C57 179.3(13) . . . . ?
Pr2 O16 C57 C56 1(2) . . . . ?
Pr2 O16 C57 C58 175.9(10) . . . . ?
C55 C56 C57 O16 0(2) . . . . ?
C55 C56 C57 C58 -174.3(13) . . . . ?
O16 C57 C58 F22 153.5(14) . . . . ?
C56 C57 C58 F22 -31(2) . . . . ?
O16 C57 C58 F24 29(2) . . . . ?
C56 C57 C58 F24 -155.1(14) . . . . ?
O16 C57 C58 F23 -89.4(16) . . . . ?
C56 C57 C58 F23 86.1(17) . . . . ?
Pr2 O17 C60 C61 -2(3) . . . . ?
Pr2 O17 C60 C59 -174.0(13) . . . . ?
F26 C59 C60 O17 49(2) . . . . ?
F25 C59 C60 O17 176.1(18) . . . . ?
F27 C59 C60 O17 -70(2) . . . . ?
F26 C59 C60 C61 -123(2) . . . . ?
F25 C59 C60 C61 4(3) . . . . ?
F27 C59 C60 C61 117(2) . . . . ?
O17 C60 C61 C62 11(3) . . . . ?
C59 C60 C61 C62 -178.1(19) . . . . ?
Pr2 O18 C62 C61 -19(2) . . . . ?
Pr2 O18 C62 C63 163.5(9) . . . . ?
C60 C61 C62 O18 -1(3) . . . . ?
C60 C61 C62 C63 176.6(17) . . . . ?
O18 C62 C63 F29 -56.2(18) . . . . ?
C61 C62 C63 F29 126.3(16) . . . . ?
O18 C62 C63 F30 65.9(15) . . . . ?
C61 C62 C63 F30 -111.7(17) . . . . ?
O18 C62 C63 F28 -177.2(14) . . . . ?
C61 C62 C63 F28 5(2) . . . . ?
Pr2 O19 C65 C66 14.6(15) . . . . ?
Pr2 O19 C65 C64 -165.0(7) . . . . ?
F33 C64 C65 O19 -53.8(13) . . . . ?
F32 C64 C65 O19 64.1(12) . . . . ?
F31 C64 C65 O19 -176.2(10) . . . . ?
F33 C64 C65 C66 126.6(11) . . . . ?
F32 C64 C65 C66 -115.5(11) . . . . ?
F31 C64 C65 C66 4.2(16) . . . . ?
O19 C65 C66 C67 7.3(17) . . . . ?
C64 C65 C66 C67 -173.2(10) . . . . ?
Pr2 O20 C67 C66 -15.4(15) . . . . ?
Pr2 O20 C67 C68 162.4(7) . . . . ?
C65 C66 C67 O20 -7.2(16) . . . . ?
C65 C66 C67 C68 175.1(10) . . . . ?
O20 C67 C68 F35 -58.8(12) . . . . ?
C66 C67 C68 F35 119.1(11) . . . . ?
O20 C67 C68 F34 177.7(10) . . . . ?
C66 C67 C68 F34 -4.4(15) . . . . ?
O20 C67 C68 F36 60.7(12) . . . . ?
C66 C67 C68 F36 -121.4(10) . . . . ?
C69 C70 C71 C72 171(3) . . . . ?
C70 C71 C72 C73 -167(4) . . . . ?
C71 C72 C73 C74 174(4) . . . . ?
C72 C73 C74 C75 -175(4) . . . . ?
C69' C70' C71' C72' 164(5) . . . . ?
C70' C71' C72' C73' -180(6) . . . . ?
C71' C72' C73' C74' -176(6) . . . . ?
C72' C73' C74' C75' -162(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         4.150
_refine_diff_density_min         -5.056
_refine_diff_density_rms         0.224
