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

 
data_1 
 
_audit_creation_date              2015-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number            2013-2
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety
'C34 H31 F18 N5 O10 Pr, C7 H16, C34 H30 F18 N5 O10 Pr'
_chemical_formula_sum             'C75 H77 F36 N10 O20 Pr2'
_chemical_formula_weight          2404.28
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C H O N F Pr'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'Pr' 'Pr' -0.2180 2.8214
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    12.3286(2)
_cell_length_b                    12.8944(2)
_cell_length_c                    31.5012(6)
_cell_angle_alpha                 89.0925(15)
_cell_angle_beta                  80.0933(15)
_cell_angle_gamma                 75.5034(16)
_cell_volume                      4774.06(16)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     12763
_cell_measurement_temperature     100.00(10)
_cell_measurement_theta_max       28.1200
_cell_measurement_theta_min       3.4120
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     1.148
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.71140
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             ?
_exptl_crystal_density_diffrn     1.673
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        ''
_exptl_crystal_F_000              2398
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0456
_diffrn_reflns_av_unetI/netI      0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        37
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_number             38164
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          25.010
_diffrn_reflns_theta_min          3.265
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.00(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.5479
_diffrn_detector_type             AtlasS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   41.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -38.0000   30.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00   58.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -57.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00  103.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515   38.0000    0.0000 252

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   48.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -19.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   17.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -19.0000 -180.0000 136

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00   81.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515 -178.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   84.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -       18.7515  178.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   76.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      -18.8296  178.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   73.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      -18.8296  178.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega  -93.00  -68.00   0.5000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      -18.8296  178.0000   30.0000 50
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0405317000
_diffrn_orient_matrix_UB_12       -0.0014873000
_diffrn_orient_matrix_UB_13       -0.0190666000
_diffrn_orient_matrix_UB_21       0.0379833000
_diffrn_orient_matrix_UB_22       -0.0436702000
_diffrn_orient_matrix_UB_23       0.0079574000
_diffrn_orient_matrix_UB_31       -0.0235699000
_diffrn_orient_matrix_UB_32       -0.0363530000
_diffrn_orient_matrix_UB_33       -0.0097997000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 12578
_reflns_number_total              16824
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     ?
_refine_diff_density_max          1.195
_refine_diff_density_min          -1.092
_refine_diff_density_rms          0.102
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.024
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1408
_refine_ls_number_reflns          16824
_refine_ls_number_restraints      230
_refine_ls_R_factor_all           0.0719
_refine_ls_R_factor_gt            0.0500
_refine_ls_restrained_S_all       1.067
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0530P)²+5.7425P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1131
_refine_ls_wR_factor_ref          0.1264
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C70-C69 = C75-C74
 1.54 with sigma of 0.02
 C71-C70 = C72-C71 = C73-C72 = C74-C73
 1.52 with sigma of 0.02
 C24'-C22' = C22'-C20' = C29'-C27' = C27'-C25'
 2.48 with sigma of 0.01
 C23'-C21' = C28'-C26'
 2.4 with sigma of 0.01
 C23'-C22' = C22'-C21' = C28'-C27' = C27'-C26'
 1.38 with sigma of 0.01
 C24'-C23' = C21'-C20' = C29'-C28' = C26'-C25'
 1.54 with sigma of 0.01
 O6'-C23' = O5'-C21' = O8'-C28' = O7'-C26'
 1.24 with sigma of 0.01
 C29'-F11' = C29'-F12' = C29'-F10' = C25'-F9' = C25'-F8' = C25'-F7'
 1.33 with sigma of 0.01
 C24'-F6' = C24'-F4' = C24'-F5' = C20'-F2' = C20'-F1' = C20'-F3'
 1.33 with sigma of 0.01
 N3-C14 = N3-C14' = N4-C17 = N4-C17'
 1.52 with sigma of 0.01
 C17-C14 = C17'-C14'
 1.54 with sigma of 0.01
 C17-C18 = C17-C19 = C14-C15 = C14-C16
 1.53 with sigma of 0.01
 C17'-C18' = C17'-C19' = C14'-C15' = C14'-C16'
 1.53 with sigma of 0.01
 C18-C19 = C15-C16 = C18'-C19' = C15'-C16'
 2.5 with sigma of 0.01
 C24-C22 = C22-C20 = C29-C27 = C27-C25
 2.48 with sigma of 0.01
 C23-C21 = C28-C26
 2.4 with sigma of 0.01
 C23-C22 = C22-C21 = C28-C27 = C27-C26
 1.38 with sigma of 0.01
 C24-C23 = C21-C20 = C29-C28 = C26-C25
 1.54 with sigma of 0.01
 O6-C23 = O5-C21 = O8-C28 = O7-C26
 1.24 with sigma of 0.01
 O6-Pr1 = O5-Pr1 = O8-Pr1 = O7-Pr1
 2.45 with sigma of 0.01
 C29-F11 = C29-F12 = C29-F10 = C25-F9 = C25-F7 = C25-F8
 1.33 with sigma of 0.01
 C24-F5 = C24-F6 = C24-F4 = C20-F1 = C20-F2 = C20-F3
 1.33 with sigma of 0.01
 F9'-F8' \\sim F9'-F7' \\sim F8'-F7'
 with sigma of 0.001
 F11'-F12' \\sim F11'-F10' \\sim F12'-F10'
 with sigma of 0.001
 F2'-F1' \\sim F2'-F3' \\sim F1'-F3'
 with sigma of 0.001
 F6'-F4' \\sim F6'-F5' \\sim F4'-F5'
 with sigma of 0.001
 F9-F7 \\sim F9-F8 \\sim F7-F8
 with sigma of 0.001
 F11-F12 \\sim F11-F10 \\sim F12-F10
 with sigma of 0.001
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.001
 F5-F6 \\sim F5-F4 \\sim F6-F4
 with sigma of 0.001
3. Restrained planarity
 C29', C28', C27', C26', C25', O8', O7'
 with sigma of 0.002
 C24', C23', C22', C21', C20', O6', O5'
 with sigma of 0.002
 C29, C28, C27, C26, C25, O8, O7
 with sigma of 0.002
 C24, C23, C22, C21, C20, O6, O5
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C69) \\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F27) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F35)
\\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10') \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F7') \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F10) = Uanis(F10')
Uanis(F12) = Uanis(F12')
Uanis(F11) = Uanis(F11')
Uanis(F3) = Uanis(F7')
Uanis(F2) = Uanis(F8')
Uanis(F4) = Uanis(F5')
Uanis(F6) = Uanis(F4')
Uanis(F5) = Uanis(F6')
Uanis(O7) = Uanis(O5')
Uanis(O8) = Uanis(O8')
Uanis(C25) = Uanis(C20')
Uanis(C26) = Uanis(C21')
Uanis(C27) = Uanis(C27')
Uanis(C28) = Uanis(C28')
Uanis(C29) = Uanis(C29')
Uanis(O5) = Uanis(O7')
Uanis(C20) = Uanis(C25')
Uanis(C21) = Uanis(C26')
Uanis(C22) = Uanis(C22')
Uanis(C23) = Uanis(C23')
Uanis(C24) = Uanis(C24')
Uanis(O6) = Uanis(O6')
Uanis(C17) = Uanis(C17')
Uanis(C14) = Uanis(C14')
Uanis(C18) = Uanis(C18')
Uanis(C19) = Uanis(C19')
Uanis(C15) = Uanis(C15')
Uanis(C16) = Uanis(C16')
Uanis(F7) = Uanis(F2')
Uanis(F8) = Uanis(F1')
Uanis(F9) = Uanis(F3')
Uanis(F6) = Uanis(F4')
Uanis(F4) = Uanis(F5')
Uanis(F5) = Uanis(F6')
Uanis(F10') = Uanis(F10)
Uanis(F11') = Uanis(F11)
Uanis(F12') = Uanis(F12)
Uanis(F2) = Uanis(F8')
Uanis(F3) = Uanis(F9')
Uanis(F7') = Uanis(F1)
5. Others
 Sof(F6')=Sof(F4')=Sof(F5')=Sof(F2')=Sof(F1')=Sof(F3')=Sof(F11')=Sof(F12')=
 Sof(F10')=Sof(F9')=Sof(F8')=Sof(F7')=Sof(C24')=Sof(C23')=Sof(C22')=Sof(H22')=
 Sof(C21')=Sof(C20')=Sof(O6')=Sof(O5')=Sof(O8')=Sof(O7')=Sof(C29')=Sof(C28')=
 Sof(C27')=Sof(H27')=Sof(C26')=Sof(C25')=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O6)=Sof(O5)=Sof(C24)=
 Sof(C23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(C20)=Sof(F8)=Sof(F9)=Sof(F7)=Sof(F10)=
 Sof(F11)=Sof(F12)=Sof(O8)=Sof(O7)=Sof(C29)=Sof(C28)=Sof(C27)=Sof(H27)=Sof(C26)=
 Sof(C25)=FVAR(1)
 Sof(C17')=Sof(C14')=Sof(C18')=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19')=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C16')=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C17)=Sof(C14)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C72(H72A,H72B), C71(H71A,H71B), C70(H70A,H70B)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C27(H27), C22'(H22'), C27'(H27'), C32(H32), C46(H45), C12(H12),
 C11(H11), C10(H10), C45(H44), C66(H61), C44(H43), C56(H66), C61(H56), N5(H5)
6.c Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C38(H49A,H49B,H49C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C49(H37A,H37B,H37C), C41(H51A,H51B,H51C),
 C52(H41A,H41B,H41C), C37(H50A,H50B,H50C), C50(H38A,H38B,H38C), C40(H53A,H53B,
 H53C), C53(H40A,H40B,H40C), C69(H69A,H69B,H69C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18'(H18D,H18E,H18F),
 C19'(H19D,H19E,H19F), C15'(H15D,H15E,H15F), C16'(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 F5 F 0.3637(11) -0.0043(8) 0.6132(2) 0.0814(18) Uani 0.585(2) 1 d D . P A 1
 F6 F 0.3435(6) 0.0999(5) 0.5597(2) 0.084(2) Uani 0.585(2) 1 d D . P A 1
 F4 F 0.4136(6) -0.0692(5) 0.5484(3) 0.089(2) Uani 0.585(2) 1 d D . P A 1
 F1 F 0.8071(9) -0.2089(7) 0.5137(3) 0.107(3) Uani 0.585(2) 1 d D U P A 1
 F2 F 0.9164(7) -0.1066(6) 0.5123(2) 0.081(2) Uani 0.585(2) 1 d D . P A 1
 F3 F 0.8762(10) -0.1890(10) 0.5687(3) 0.064(2) Uani 0.585(2) 1 d D . P A 1
 O6 O 0.5293(7) 0.1226(7) 0.5882(3) 0.035(2) Uani 0.585(2) 1 d D . P A 1
 O5 O 0.7647(9) 0.0352(7) 0.5674(3) 0.0332(16) Uani 0.585(2) 1 d D . P A 1
 C24 C 0.4132(6) 0.0132(7) 0.5731(2) 0.059(2) Uani 0.585(2) 1 d D . P A 1
 C23 C 0.5321(6) 0.0328(5) 0.57319(16) 0.0376(19) Uani 0.585(2) 1 d D . P A 1
 C22 C 0.6247(5) -0.0498(6) 0.55698(17) 0.041(2) Uani 0.585(2) 1 d D . P A 1
 H22 H 0.6128 -0.1127 0.5468 0.049 Uiso 0.585(2) 1 calc R . P A 1
 C21 C 0.7345(6) -0.0411(5) 0.55553(18) 0.0366(19) Uani 0.585(2) 1 d D . P A 1
 C20 C 0.8315(7) -0.1369(7) 0.5370(3) 0.053(3) Uani 0.585(2) 1 d D . P A 1
 F8 F 0.3315(7) 0.3314(7) 0.5213(3) 0.091(2) Uani 0.585(2) 1 d D U P A 1
 F9 F 0.3437(12) 0.4756(8) 0.5472(4) 0.0723(17) Uani 0.585(2) 1 d D . P A 1
 F7 F 0.3967(7) 0.4403(8) 0.4811(3) 0.086(2) Uani 0.585(2) 1 d D . P A 1
 F10 F 0.7480(9) 0.2384(7) 0.4193(3) 0.126(3) Uani 0.585(2) 1 d D U P A 1
 F11 F 0.8613(9) 0.3033(7) 0.4479(5) 0.082(2) Uani 0.585(2) 1 d D . P A 1
 F12 F 0.8691(6) 0.1372(5) 0.4520(2) 0.0759(19) Uani 0.585(2) 1 d D . P A 1
 O8 O 0.7552(9) 0.2385(8) 0.5262(2) 0.0323(12) Uani 0.585(2) 1 d D . P A 1
 O7 O 0.5313(8) 0.3301(8) 0.5650(3) 0.0376(12) Uani 0.585(2) 1 d D . P A 1
 C29 C 0.7985(7) 0.2296(6) 0.4527(3) 0.064(2) Uani 0.585(2) 1 d D . P A 1
 C28 C 0.7120(5) 0.2615(4) 0.4937(2) 0.0320(17) Uani 0.585(2) 1 d D . P A 1
 C27 C 0.6008(5) 0.3101(4) 0.4903(3) 0.044(2) Uani 0.585(2) 1 d D . P A 1
 H27 H 0.5809 0.3224 0.4631 0.053 Uiso 0.585(2) 1 calc R . P A 1
 C26 C 0.5184(6) 0.3409(4) 0.5266(2) 0.0312(17) Uani 0.585(2) 1 d D . P A 1
 C25 C 0.3974(6) 0.3943(6) 0.5193(3) 0.0440(19) Uani 0.585(2) 1 d D . P A 1
 F6' F 0.3784(13) -0.0088(14) 0.6040(3) 0.0814(18) Uani 0.415(2) 1 d D . P A 2
 F4' F 0.3472(8) 0.0165(8) 0.5399(3) 0.084(2) Uani 0.415(2) 1 d D . P A 2
 F5' F 0.5081(8) -0.0758(7) 0.5510(3) 0.089(2) Uani 0.415(2) 1 d D . P A 2
 F2' F 0.4407(9) 0.4148(13) 0.4895(4) 0.086(2) Uani 0.415(2) 1 d D . P A 2
 F1' F 0.2811(9) 0.3834(10) 0.5164(5) 0.091(2) Uani 0.415(2) 1 d D . P A 2
 F3' F 0.3546(16) 0.4801(13) 0.5517(6) 0.0723(17) Uani 0.415(2) 1 d D . P A 2
 F11' F 0.8660(12) 0.2991(10) 0.4563(7) 0.082(2) Uani 0.415(2) 1 d D . P A 2
 F12' F 0.8754(8) 0.1563(8) 0.4185(3) 0.0759(19) Uani 0.415(2) 1 d D . P A 2
 F10' F 0.7108(10) 0.2640(11) 0.4433(4) 0.126(3) Uani 0.415(2) 1 d D U P A 2
 F9' F 0.9033(13) -0.1663(16) 0.5640(4) 0.064(2) Uani 0.415(2) 1 d D . P A 2
 F8' F 0.9396(9) -0.1638(9) 0.4959(3) 0.081(2) Uani 0.415(2) 1 d D . P A 2
 F7' F 0.7783(11) -0.1785(12) 0.5273(4) 0.107(3) Uani 0.415(2) 1 d D U P A 2
 C24' C 0.4254(9) 0.0111(7) 0.5641(3) 0.059(2) Uani 0.415(2) 1 d D . P A 2
 C23' C 0.4706(7) 0.1114(6) 0.5649(2) 0.0376(19) Uani 0.415(2) 1 d D . P A 2
 C22' C 0.4132(8) 0.2027(6) 0.5470(2) 0.041(2) Uani 0.415(2) 1 d D . P A 2
 H22' H 0.3496 0.2014 0.5351 0.049 Uiso 0.415(2) 1 calc R . P A 2
 C21' C 0.4492(8) 0.2966(6) 0.5466(2) 0.0312(17) Uani 0.415(2) 1 d D . P A 2
 C20' C 0.3787(9) 0.3933(8) 0.5257(4) 0.0440(19) Uani 0.415(2) 1 d D . P A 2
 O6' O 0.5562(11) 0.0964(13) 0.5823(4) 0.035(2) Uani 0.415(2) 1 d D . P A 2
 O5' O 0.5295(12) 0.3205(14) 0.5599(4) 0.0376(12) Uani 0.415(2) 1 d D . P A 2
 O8' O 0.7649(11) 0.2241(13) 0.5271(4) 0.0323(12) Uani 0.415(2) 1 d D . P A 2
 O7' O 0.7887(12) 0.0338(12) 0.5685(4) 0.0332(16) Uani 0.415(2) 1 d D . P A 2
 C29' C 0.8161(7) 0.2194(8) 0.4521(3) 0.064(2) Uani 0.415(2) 1 d D . P A 2
 C28' C 0.8033(5) 0.1613(6) 0.4950(3) 0.0320(17) Uani 0.415(2) 1 d D . P A 2
 C27' C 0.8343(6) 0.0498(7) 0.4935(3) 0.044(2) Uani 0.415(2) 1 d D . P A 2
 H27' H 0.8619 0.0126 0.4673 0.053 Uiso 0.415(2) 1 calc R . P A 2
 C26' C 0.8240(6) -0.0055(7) 0.5315(3) 0.0366(19) Uani 0.415(2) 1 d D . P A 2
 C25' C 0.8582(9) -0.1276(8) 0.5296(4) 0.053(3) Uani 0.415(2) 1 d D . P A 2
 C30 C 0.7212(5) -0.0672(4) 0.70021(19) 0.0347(13) Uani 1 1 d . . . . .
 C31 C 0.7622(4) 0.0145(4) 0.67000(16) 0.0256(11) Uani 1 1 d . . . . .
 C32 C 0.8792(4) 0.0058(4) 0.65981(17) 0.0314(12) Uani 1 1 d . . . . .
 H32 H 0.9295 -0.0533 0.6689 0.038 Uiso 1 1 calc R . . . .
 C33 C 0.9221(4) 0.0836(4) 0.63650(17) 0.0316(12) Uani 1 1 d . . . . .
 C34 C 1.0494(5) 0.0767(5) 0.6329(2) 0.0471(16) Uani 1 1 d . . . . .
 C13 C 0.5172(5) 0.2577(4) 0.72419(16) 0.0270(12) Uani 1 1 d . . . . .
 C75 C 0.6859(13) -0.0874(13) 0.9372(5) 0.200(7) Uani 1 1 d D U . . .
 H75A H 0.6938 -0.1592 0.9271 0.300 Uiso 1 1 calc GR . . . .
 H75B H 0.6094 -0.0460 0.9374 0.300 Uiso 1 1 calc GR . . . .
 H75C H 0.7028 -0.0889 0.9659 0.300 Uiso 1 1 calc GR . . . .
 C73 C 0.7788(8) 0.0649(8) 0.9286(3) 0.099(3) Uani 1 1 d D U . . .
 H73A H 0.7026 0.1091 0.9384 0.118 Uiso 1 1 calc R . . . .
 H73B H 0.8140 0.0448 0.9538 0.118 Uiso 1 1 calc R . . . .
 C74 C 0.7703(11) -0.0355(9) 0.9066(4) 0.136(4) Uani 1 1 d D U . . .
 H74A H 0.8446 -0.0856 0.9004 0.163 Uiso 1 1 calc R . . . .
 H74B H 0.7431 -0.0179 0.8796 0.163 Uiso 1 1 calc R . . . .
 C9 C 0.6337(4) 0.2626(4) 0.72633(16) 0.0265(11) Uani 1 1 d . . . . .
 C46 C 0.6331(4) 0.4260(4) 0.83351(18) 0.0328(13) Uani 1 1 d . . . . .
 H45 H 0.6617 0.3917 0.8569 0.039 Uiso 1 1 calc R . . . .
 C8 C 0.7917(4) 0.3197(4) 0.69510(17) 0.0279(12) Uani 1 1 d . . . . .
 C51 C 0.4678(5) 0.6544(4) 0.66238(18) 0.0365(13) Uani 1 1 d . . . . .
 C12 C 0.8500(5) 0.2761(4) 0.72851(18) 0.0359(13) Uani 1 1 d . . . . .
 H12 H 0.9236 0.2820 0.7286 0.043 Uiso 1 1 calc R . . . .
 C39 C 0.4047(5) 0.2546(5) 0.91209(18) 0.0391(14) Uani 1 1 d . . . . .
 C67 C 0.0526(5) 0.8508(4) 0.79484(19) 0.0400(14) Uani 1 1 d . . . . .
 C11 C 0.7962(5) 0.2247(4) 0.76095(18) 0.0382(14) Uani 1 1 d . . . . .
 H11 H 0.8339 0.1944 0.7831 0.046 Uiso 1 1 calc R . . . .
 C10 C 0.6869(5) 0.2179(4) 0.76073(17) 0.0331(13) Uani 1 1 d . . . . .
 H10 H 0.6491 0.1846 0.7828 0.040 Uiso 1 1 calc R . . . .
 C1 C 0.8441(4) 0.3782(4) 0.66038(17) 0.0290(12) Uani 1 1 d . . . . .
 C62 C 0.1557(5) 0.8691(4) 0.91977(17) 0.0326(13) Uani 1 1 d . . . . .
 C5 C 0.8961(5) 0.4503(4) 0.59228(19) 0.0346(13) Uani 1 1 d . . . . .
 C45 C 0.6986(5) 0.4739(4) 0.80384(18) 0.0373(14) Uani 1 1 d . . . . .
 H44 H 0.7732 0.4709 0.8066 0.045 Uiso 1 1 calc R . . . .
 C6 C 0.9677(5) 0.3603(5) 0.56143(18) 0.0433(15) Uani 1 1 d . . . . .
 H6A H 0.9199 0.3360 0.5449 0.065 Uiso 1 1 calc GR . . . .
 H6B H 1.0044 0.3021 0.5775 0.065 Uiso 1 1 calc GR . . . .
 H6C H 1.0243 0.3860 0.5424 0.065 Uiso 1 1 calc GR . . . .
 C7 C 0.8294(5) 0.5403(5) 0.5680(2) 0.0532(18) Uani 1 1 d . . . . .
 H7A H 0.8813 0.5729 0.5496 0.080 Uiso 1 1 calc GR . . . .
 H7B H 0.7791 0.5931 0.5882 0.080 Uiso 1 1 calc GR . . . .
 H7C H 0.7859 0.5117 0.5509 0.080 Uiso 1 1 calc GR . . . .
 C2 C 0.9594(5) 0.4882(5) 0.6255(2) 0.0395(14) Uani 1 1 d . . . . .
 C38 C 0.2607(6) 0.4283(5) 0.9454(2) 0.0558(18) Uani 1 1 d . . . . .
 H49A H 0.2337 0.3958 0.9714 0.084 Uiso 1 1 calc GR . . . .
 H49B H 0.2009 0.4865 0.9387 0.084 Uiso 1 1 calc GR . . . .
 H49C H 0.3245 0.4548 0.9493 0.084 Uiso 1 1 calc GR . . . .
 C3 C 1.0880(5) 0.4655(5) 0.6103(2) 0.0516(17) Uani 1 1 d . . . . .
 H3A H 1.1184 0.3905 0.6033 0.077 Uiso 1 1 calc GR . . . .
 H3B H 1.1228 0.4854 0.6329 0.077 Uiso 1 1 calc GR . . . .
 H3C H 1.1034 0.5063 0.5853 0.077 Uiso 1 1 calc GR . . . .
 C4 C 0.9125(5) 0.6032(5) 0.6418(2) 0.0515(17) Uani 1 1 d . . . . .
 H4A H 0.9276 0.6505 0.6189 0.077 Uiso 1 1 calc GR . . . .
 H4B H 0.9482 0.6155 0.6654 0.077 Uiso 1 1 calc GR . . . .
 H4C H 0.8318 0.6167 0.6514 0.077 Uiso 1 1 calc GR . . . .
 C49 C 0.3530(6) 0.8170(4) 0.71114(19) 0.0436(15) Uani 1 1 d . . . . .
 H37A H 0.4263 0.8191 0.7170 0.065 Uiso 1 1 calc GR . . . .
 H37B H 0.2975 0.8351 0.7370 0.065 Uiso 1 1 calc GR . . . .
 H37C H 0.3324 0.8675 0.6894 0.065 Uiso 1 1 calc GR . . . .
 C68 C 0.0228(7) 0.9670(6) 0.7797(3) 0.068(2) Uani 1 1 d . . . . .
 C48 C 0.3577(5) 0.7032(4) 0.69507(17) 0.0340(13) Uani 1 1 d . . . . .
 C64 C -0.0822(6) 0.6180(7) 0.7928(3) 0.068(2) Uani 1 1 d . . . . .
 C41 C 0.4352(6) 0.2418(6) 0.9572(2) 0.064(2) Uani 1 1 d . . . . .
 H51A H 0.4462 0.3081 0.9668 0.097 Uiso 1 1 calc GR . . . .
 H51B H 0.5040 0.1863 0.9564 0.097 Uiso 1 1 calc GR . . . .
 H51C H 0.3747 0.2230 0.9767 0.097 Uiso 1 1 calc GR . . . .
 C60 C 0.0495(5) 0.7331(5) 0.9343(2) 0.0460(16) Uani 1 1 d . . . . .
 C65 C 0.0055(5) 0.6795(5) 0.7994(2) 0.0443(15) Uani 1 1 d . . . . .
 C36 C 0.2972(5) 0.3446(5) 0.90819(18) 0.0386(14) Uani 1 1 d . . . . .
 C59 C -0.0453(8) 0.6954(6) 0.9633(3) 0.078(3) Uani 1 1 d . . . . .
 C52 C 0.4604(5) 0.5600(5) 0.6347(2) 0.0510(17) Uani 1 1 d . . . . .
 H41A H 0.4283 0.5109 0.6529 0.077 Uiso 1 1 calc GR . . . .
 H41B H 0.5352 0.5238 0.6203 0.077 Uiso 1 1 calc GR . . . .
 H41C H 0.4131 0.5864 0.6137 0.077 Uiso 1 1 calc GR . . . .
 C55 C 0.4681(5) 0.6495(5) 0.89803(17) 0.0367(13) Uani 1 1 d . . . . .
 C47 C 0.4882(4) 0.5869(4) 0.73217(16) 0.0264(12) Uani 1 1 d . . . . .
 C58 C 0.5510(6) 0.8345(5) 0.8093(2) 0.0471(16) Uani 1 1 d . . . . .
 C72 C 0.8453(7) 0.1295(7) 0.9004(3) 0.084(2) Uani 1 1 d D U . . .
 H72A H 0.8168 0.1403 0.8734 0.100 Uiso 1 1 calc R . . . .
 H72B H 0.9239 0.0884 0.8939 0.100 Uiso 1 1 calc R . . . .
 C37 C 0.1949(5) 0.3079(5) 0.8998(2) 0.0519(17) Uani 1 1 d . . . . .
 H50A H 0.2164 0.2616 0.8745 0.078 Uiso 1 1 calc GR . . . .
 H50B H 0.1355 0.3691 0.8953 0.078 Uiso 1 1 calc GR . . . .
 H50C H 0.1682 0.2697 0.9241 0.078 Uiso 1 1 calc GR . . . .
 C43 C 0.5411(4) 0.5286(4) 0.76721(16) 0.0268(11) Uani 1 1 d . . . . .
 C63 C 0.1726(6) 0.9762(5) 0.9327(2) 0.0516(18) Uani 1 1 d . . . . .
 C71 C 0.8421(8) 0.2392(7) 0.9193(3) 0.099(3) Uani 1 1 d D U . . .
 H71A H 0.8789 0.2291 0.9445 0.119 Uiso 1 1 calc R . . . .
 H71B H 0.7635 0.2784 0.9286 0.119 Uiso 1 1 calc R . . . .
 C50 C 0.2468(5) 0.7001(5) 0.68165(19) 0.0457(15) Uani 1 1 d . . . . .
 H38A H 0.2368 0.7427 0.6567 0.069 Uiso 1 1 calc GR . . . .
 H38B H 0.1850 0.7283 0.7048 0.069 Uiso 1 1 calc GR . . . .
 H38C H 0.2479 0.6275 0.6750 0.069 Uiso 1 1 calc GR . . . .
 C66 C -0.0151(6) 0.7856(5) 0.7870(2) 0.0519(17) Uani 1 1 d . . . . .
 H61 H -0.0763 0.8132 0.7730 0.062 Uiso 1 1 calc R . . . .
 C35 C 0.4526(4) 0.3766(4) 0.85893(16) 0.0285(12) Uani 1 1 d . . . . .
 C70 C 0.9019(9) 0.3050(8) 0.8864(3) 0.109(3) Uani 1 1 d D U . . .
 H70A H 0.8712 0.3077 0.8599 0.131 Uiso 1 1 calc R . . . .
 H70B H 0.9824 0.2699 0.8798 0.131 Uiso 1 1 calc R . . . .
 C44 C 0.6536(4) 0.5263(4) 0.77001(17) 0.0315(13) Uani 1 1 d . . . . .
 H43 H 0.6968 0.5593 0.7496 0.038 Uiso 1 1 calc R . . . .
 C42 C 0.5223(4) 0.4299(4) 0.82772(16) 0.0277(12) Uani 1 1 d . . . . .
 C56 C 0.5167(5) 0.7228(5) 0.87414(18) 0.0391(14) Uani 1 1 d . . . . .
 H66 H 0.5718 0.7478 0.8847 0.047 Uiso 1 1 calc R . . . .
 C61 C 0.0663(6) 0.8320(5) 0.9440(2) 0.0533(19) Uani 1 1 d . . . . .
 H56 H 0.0181 0.8743 0.9667 0.064 Uiso 1 1 calc R . . . .
 C40 C 0.4065(6) 0.1450(5) 0.8937(2) 0.0499(17) Uani 1 1 d . . . . .
 H53A H 0.4815 0.0984 0.8918 0.075 Uiso 1 1 calc GR . . . .
 H53B H 0.3863 0.1531 0.8655 0.075 Uiso 1 1 calc GR . . . .
 H53C H 0.3530 0.1146 0.9123 0.075 Uiso 1 1 calc GR . . . .
 C57 C 0.4867(5) 0.7603(4) 0.83535(18) 0.0340(13) Uani 1 1 d . . . . .
 C54 C 0.5125(6) 0.6048(6) 0.9391(2) 0.0528(18) Uani 1 1 d . . . . .
 C53 C 0.5161(6) 0.7333(5) 0.6341(2) 0.0560(18) Uani 1 1 d . . . . .
 H40A H 0.4648 0.7640 0.6149 0.084 Uiso 1 1 calc GR . . . .
 H40B H 0.5883 0.6970 0.6176 0.084 Uiso 1 1 calc GR . . . .
 H40C H 0.5260 0.7890 0.6518 0.084 Uiso 1 1 calc GR . . . .
 C69 C 0.8862(11) 0.4213(9) 0.9036(4) 0.140(4) Uani 1 1 d D U . . .
 H69A H 0.9463 0.4502 0.8887 0.210 Uiso 1 1 calc GR . . . .
 H69B H 0.8884 0.4204 0.9339 0.210 Uiso 1 1 calc GR . . . .
 H69C H 0.8142 0.4650 0.8988 0.210 Uiso 1 1 calc GR . . . .
 F13 F 0.6478(4) -0.1067(3) 0.68509(13) 0.0738(13) Uani 1 1 d . . . . .
 F20 F 0.5440(4) 0.4985(3) 0.93695(13) 0.0682(11) Uani 1 1 d . . . . .
 F15 F 0.8035(3) -0.1496(3) 0.70762(15) 0.0748(13) Uani 1 1 d . . . . .
 F14 F 0.6724(4) -0.0225(3) 0.73765(12) 0.0800(14) Uani 1 1 d . . . . .
 F18 F 1.1094(3) -0.0159(3) 0.64580(13) 0.0611(11) Uani 1 1 d . . . . .
 F19 F 0.4323(4) 0.6342(4) 0.97332(12) 0.0730(13) Uani 1 1 d . . . . .
 F16 F 1.0962(3) 0.0882(3) 0.59232(14) 0.0699(12) Uani 1 1 d . . . . .
 F17 F 1.0639(3) 0.1556(3) 0.65636(14) 0.0679(12) Uani 1 1 d . . . . .
 F26 F -0.1160(5) 0.6696(5) 0.94115(19) 0.124(2) Uani 1 1 d . U . . .
 F36 F -0.0754(6) 0.9957(4) 0.7677(2) 0.144(3) Uani 1 1 d . U . . .
 F27 F -0.0034(6) 0.6085(4) 0.9831(2) 0.153(3) Uani 1 1 d . U . . .
 F35 F 0.0877(7) 0.9772(5) 0.7446(2) 0.167(3) Uani 1 1 d . U . . .
 F22 F 0.6326(4) 0.8553(4) 0.82742(14) 0.0867(15) Uani 1 1 d . . . . .
 F24 F 0.5993(3) 0.7909(3) 0.77060(12) 0.0564(10) Uani 1 1 d . . . . .
 F28 F 0.0883(4) 1.0311(3) 0.96236(15) 0.0949(18) Uani 1 1 d . . . . .
 F32 F -0.1662(4) 0.6344(4) 0.82788(18) 0.1015(18) Uani 1 1 d . . . . .
 F34 F 0.0248(5) 1.0359(3) 0.80689(16) 0.0966(17) Uani 1 1 d . U . . .
 F33 F -0.1316(4) 0.6467(4) 0.75933(19) 0.1036(18) Uani 1 1 d . . . . .
 F23 F 0.4807(4) 0.9266(3) 0.80329(14) 0.0701(12) Uani 1 1 d . . . . .
 F29 F 0.2688(4) 0.9643(3) 0.94683(12) 0.0682(12) Uani 1 1 d . . . . .
 F21 F 0.6020(3) 0.6388(4) 0.94592(12) 0.0684(12) Uani 1 1 d . . . . .
 F30 F 0.1744(4) 1.0390(3) 0.89835(13) 0.0640(11) Uani 1 1 d . . . . .
 F31 F -0.0365(3) 0.5135(3) 0.78838(14) 0.0698(12) Uani 1 1 d . . . . .
 F25 F -0.1089(3) 0.7665(3) 0.99335(13) 0.0708(12) Uani 1 1 d . . . . .
 N3 N 0.4646(3) 0.2747(3) 0.69046(14) 0.0321(10) Uani 1 1 d D . . . .
 N4 N 0.4409(4) 0.2358(4) 0.75782(14) 0.0367(12) Uani 1 1 d D . . . .
 N1 N 0.8132(3) 0.4019(3) 0.62209(14) 0.0281(10) Uani 1 1 d . . . . .
 N2 N 0.9358(4) 0.4182(4) 0.66274(16) 0.0377(11) Uani 1 1 d . . . . .
 N8 N 0.3794(4) 0.6321(3) 0.73295(13) 0.0279(10) Uani 1 1 d . . . . .
 N7 N 0.4957(4) 0.2935(4) 0.88308(14) 0.0342(11) Uani 1 1 d . . . . .
 N10 N 0.4752(3) 0.4818(3) 0.79556(14) 0.0277(10) Uani 1 1 d . . . . .
 N9 N 0.5469(4) 0.6050(3) 0.69314(14) 0.0320(11) Uani 1 1 d . . . . .
 N6 N 0.3399(4) 0.4022(3) 0.86943(13) 0.0288(10) Uani 1 1 d . . . . .
 N5 N 0.6860(4) 0.3113(3) 0.69395(14) 0.0290(10) Uani 1 1 d . . . . .
 H5 H 0.6523 0.3365 0.6729 0.035 Uiso 1 1 calc R . . . .
 O16 O 0.4121(3) 0.7385(3) 0.81680(11) 0.0297(8) Uani 1 1 d . . . . .
 O10 O 0.8693(3) 0.1631(3) 0.61869(11) 0.0288(8) Uani 1 1 d . . . . .
 O9 O 0.6831(3) 0.0847(3) 0.65887(11) 0.0272(8) Uani 1 1 d . . . . .
 O13 O 0.2949(3) 0.6322(3) 0.76399(11) 0.0278(8) Uani 1 1 d . . . . .
 O11 O 0.2684(3) 0.4775(3) 0.85305(12) 0.0324(9) Uani 1 1 d . . . . .
 O3 O 0.5060(3) 0.2950(3) 0.65201(12) 0.0451(10) Uani 1 1 d . . . . .
 O15 O 0.3889(3) 0.6121(3) 0.88988(11) 0.0316(8) Uani 1 1 d . . . . .
 O4 O 0.4565(4) 0.2192(4) 0.79671(13) 0.0582(13) Uani 1 1 d . . . . .
 O2 O 0.9892(4) 0.4119(3) 0.69413(14) 0.0515(11) Uani 1 1 d . . . . .
 O12 O 0.5997(4) 0.2423(3) 0.87956(14) 0.0469(10) Uani 1 1 d . . . . .
 O20 O 0.1380(3) 0.8278(3) 0.81259(12) 0.0372(9) Uani 1 1 d . . . . .
 O1 O 0.7318(3) 0.3770(3) 0.60727(11) 0.0286(8) Uani 1 1 d . . . . .
 O19 O 0.0842(3) 0.6282(3) 0.81676(13) 0.0378(9) Uani 1 1 d . . . . .
 O17 O 0.1028(3) 0.6679(3) 0.90515(12) 0.0392(10) Uani 1 1 d . . . . .
 O18 O 0.2270(3) 0.8207(3) 0.88975(12) 0.0367(9) Uani 1 1 d . . . . .
 O14 O 0.6535(3) 0.5758(3) 0.68056(12) 0.0377(9) Uani 1 1 d . . . . .
 Pr1 Pr 0.67554(2) 0.21230(2) 0.60037(2) 0.02620(9) Uani 1 1 d D . . . .
 Pr2 Pr 0.24824(2) 0.66574(2) 0.84188(2) 0.02649(9) Uani 1 1 d . . . . .
 C17 C 0.3391(7) 0.2137(6) 0.7424(3) 0.038(3) Uani 0.616(5) 1 d D . P B 1
 C14 C 0.3377(6) 0.2884(6) 0.7041(3) 0.031(2) Uani 0.616(5) 1 d D . P B 1
 C18 C 0.2391(11) 0.2410(10) 0.7791(4) 0.055(4) Uani 0.616(5) 1 d D . P B 1
 H18A H 0.2525 0.1915 0.8018 0.082 Uiso 0.616(5) 1 calc GR . P B 1
 H18B H 0.1713 0.2364 0.7689 0.082 Uiso 0.616(5) 1 calc GR . P B 1
 H18C H 0.2300 0.3125 0.7898 0.082 Uiso 0.616(5) 1 calc GR . P B 1
 C19 C 0.3675(8) 0.0955(6) 0.7289(3) 0.046(2) Uani 0.616(5) 1 d D . P B 1
 H19A H 0.4340 0.0792 0.7069 0.069 Uiso 0.616(5) 1 calc GR . P B 1
 H19B H 0.3047 0.0807 0.7180 0.069 Uiso 0.616(5) 1 calc GR . P B 1
 H19C H 0.3817 0.0521 0.7534 0.069 Uiso 0.616(5) 1 calc GR . P B 1
 C15 C 0.2947(19) 0.2513(8) 0.6663(6) 0.039(3) Uani 0.616(5) 1 d D . P B 1
 H15A H 0.2993 0.3006 0.6433 0.059 Uiso 0.616(5) 1 calc GR . P B 1
 H15B H 0.2170 0.2484 0.6751 0.059 Uiso 0.616(5) 1 calc GR . P B 1
 H15C H 0.3405 0.1813 0.6565 0.059 Uiso 0.616(5) 1 calc GR . P B 1
 C16 C 0.2800(8) 0.4050(6) 0.7167(3) 0.043(2) Uani 0.616(5) 1 d D . P B 1
 H16A H 0.3131 0.4273 0.7393 0.064 Uiso 0.616(5) 1 calc GR . P B 1
 H16B H 0.2002 0.4126 0.7267 0.064 Uiso 0.616(5) 1 calc GR . P B 1
 H16C H 0.2902 0.4488 0.6922 0.064 Uiso 0.616(5) 1 calc GR . P B 1
 C17' C 0.3222(8) 0.2601(10) 0.7458(4) 0.038(3) Uani 0.384(5) 1 d D . P B 2
 C14' C 0.3572(9) 0.2302(9) 0.6974(4) 0.031(2) Uani 0.384(5) 1 d D . P B 2
 C18' C 0.255(2) 0.1878(12) 0.7708(6) 0.055(4) Uani 0.384(5) 1 d D . P B 2
 H18D H 0.2976 0.1144 0.7664 0.082 Uiso 0.384(5) 1 calc GR . P B 2
 H18E H 0.1838 0.1964 0.7607 0.082 Uiso 0.384(5) 1 calc GR . P B 2
 H18F H 0.2400 0.2069 0.8009 0.082 Uiso 0.384(5) 1 calc GR . P B 2
 C19' C 0.2540(13) 0.3779(9) 0.7539(6) 0.046(2) Uani 0.384(5) 1 d D . P B 2
 H19D H 0.2254 0.3907 0.7842 0.069 Uiso 0.384(5) 1 calc GR . P B 2
 H19E H 0.1915 0.3919 0.7384 0.069 Uiso 0.384(5) 1 calc GR . P B 2
 H19F H 0.3026 0.4242 0.7442 0.069 Uiso 0.384(5) 1 calc GR . P B 2
 C15' C 0.280(3) 0.2914(13) 0.6674(11) 0.039(3) Uani 0.384(5) 1 d D . P B 2
 H15D H 0.2751 0.3666 0.6698 0.059 Uiso 0.384(5) 1 calc GR . P B 2
 H15E H 0.2052 0.2796 0.6753 0.059 Uiso 0.384(5) 1 calc GR . P B 2
 H15F H 0.3106 0.2665 0.6382 0.059 Uiso 0.384(5) 1 calc GR . P B 2
 C16' C 0.3808(12) 0.1092(8) 0.6876(5) 0.043(2) Uani 0.384(5) 1 d D . P B 2
 H16D H 0.4257 0.0922 0.6594 0.064 Uiso 0.384(5) 1 calc GR . P B 2
 H16E H 0.3101 0.0900 0.6888 0.064 Uiso 0.384(5) 1 calc GR . P B 2
 H16F H 0.4215 0.0700 0.7086 0.064 Uiso 0.384(5) 1 calc GR . P 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
 F5 C24 1.346(8) . ?
 F6 C24 1.340(8) . ?
 F4 C24 1.325(8) . ?
 F1 C20 1.316(8) . ?
 F2 C20 1.330(8) . ?
 F3 C20 1.317(8) . ?
 O6 C23 1.248(8) . ?
 O6 Pr1 2.456(8) . ?
 O5 C21 1.221(8) . ?
 O5 Pr1 2.434(8) . ?
 C24 C23 1.548(8) . ?
 C23 C22 1.381(7) . ?
 C22 H22 0.9300 . ?
 C22 C21 1.379(7) . ?
 C21 C20 1.529(8) . ?
 F8 C25 1.278(8) . ?
 F9 C25 1.337(8) . ?
 F7 C25 1.335(8) . ?
 F10 C29 1.300(8) . ?
 F11 C29 1.360(8) . ?
 F12 C29 1.287(7) . ?
 O8 C28 1.232(9) . ?
 O8 Pr1 2.427(8) . ?
 O7 C26 1.248(8) . ?
 O7 Pr1 2.448(8) . ?
 C29 C28 1.516(8) . ?
 C28 C27 1.380(7) . ?
 C27 H27 0.9300 . ?
 C27 C26 1.382(7) . ?
 C26 C25 1.533(8) . ?
 F6' C24' 1.338(9) . ?
 F4' C24' 1.318(9) . ?
 F5' C24' 1.327(9) . ?
 F2' C20' 1.327(9) . ?
 F1' C20' 1.324(9) . ?
 F3' C20' 1.338(9) . ?
 F11' C29' 1.341(9) . ?
 F12' C29' 1.335(9) . ?
 F10' C29' 1.356(9) . ?
 F9' C25' 1.335(9) . ?
 F8' C25' 1.329(9) . ?
 F7' C25' 1.326(9) . ?
 C24' C23' 1.534(8) . ?
 C23' C22' 1.380(8) . ?
 C23' O6' 1.242(9) . ?
 C22' H22' 0.9300 . ?
 C22' C21' 1.388(8) . ?
 C21' C20' 1.539(8) . ?
 C21' O5' 1.247(10) . ?
 O6' Pr1 2.478(13) . ?
 O5' Pr1 2.507(14) . ?
 O8' C28' 1.255(9) . ?
 O8' Pr1 2.400(13) . ?
 O7' C26' 1.241(9) . ?
 O7' Pr1 2.498(14) . ?
 C29' C28' 1.536(8) . ?
 C28' C27' 1.392(8) . ?
 C27' H27' 0.9300 . ?
 C27' C26' 1.385(8) . ?
 C26' C25' 1.524(8) . ?
 C30 C31 1.529(7) . ?
 C30 F13 1.302(6) . ?
 C30 F15 1.321(6) . ?
 C30 F14 1.299(7) . ?
 C31 C32 1.399(7) . ?
 C31 O9 1.249(6) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.390(7) . ?
 C33 C34 1.535(8) . ?
 C33 O10 1.250(6) . ?
 C34 F18 1.335(7) . ?
 C34 F16 1.331(7) . ?
 C34 F17 1.331(7) . ?
 C13 C9 1.466(7) . ?
 C13 N3 1.326(6) . ?
 C13 N4 1.367(6) . ?
 C75 H75A 0.9600 . ?
 C75 H75B 0.9600 . ?
 C75 H75C 0.9600 . ?
 C75 C74 1.562(13) . ?
 C73 H73A 0.9700 . ?
 C73 H73B 0.9700 . ?
 C73 C74 1.512(11) . ?
 C73 C72 1.490(10) . ?
 C74 H74A 0.9700 . ?
 C74 H74B 0.9700 . ?
 C9 C10 1.404(7) . ?
 C9 N5 1.344(6) . ?
 C46 H45 0.9300 . ?
 C46 C45 1.370(7) . ?
 C46 C42 1.398(7) . ?
 C8 C12 1.407(7) . ?
 C8 C1 1.468(7) . ?
 C8 N5 1.342(6) . ?
 C51 C48 1.553(8) . ?
 C51 C52 1.538(7) . ?
 C51 C53 1.509(8) . ?
 C51 N9 1.513(7) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.374(8) . ?
 C39 C41 1.527(8) . ?
 C39 C36 1.549(8) . ?
 C39 C40 1.529(8) . ?
 C39 N7 1.504(7) . ?
 C67 C68 1.538(9) . ?
 C67 C66 1.377(8) . ?
 C67 O20 1.244(7) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.373(8) . ?
 C10 H10 0.9300 . ?
 C1 N1 1.334(6) . ?
 C1 N2 1.368(6) . ?
 C62 C63 1.520(8) . ?
 C62 C61 1.410(7) . ?
 C62 O18 1.230(6) . ?
 C5 C6 1.515(8) . ?
 C5 C7 1.523(8) . ?
 C5 C2 1.560(8) . ?
 C5 N1 1.512(6) . ?
 C45 H44 0.9300 . ?
 C45 C44 1.376(8) . ?
 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 C3 1.530(8) . ?
 C2 C4 1.513(8) . ?
 C2 N2 1.501(7) . ?
 C38 H49A 0.9600 . ?
 C38 H49B 0.9600 . ?
 C38 H49C 0.9600 . ?
 C38 C36 1.534(8) . ?
 C3 H3A 0.9600 . ?
 C3 H3B 0.9600 . ?
 C3 H3C 0.9600 . ?
 C4 H4A 0.9600 . ?
 C4 H4B 0.9600 . ?
 C4 H4C 0.9600 . ?
 C49 H37A 0.9600 . ?
 C49 H37B 0.9600 . ?
 C49 H37C 0.9600 . ?
 C49 C48 1.543(7) . ?
 C68 F36 1.295(9) . ?
 C68 F35 1.275(10) . ?
 C68 F34 1.250(8) . ?
 C48 C50 1.509(8) . ?
 C48 N8 1.513(7) . ?
 C64 C65 1.534(8) . ?
 C64 F32 1.358(9) . ?
 C64 F33 1.309(9) . ?
 C64 F31 1.322(8) . ?
 C41 H51A 0.9600 . ?
 C41 H51B 0.9600 . ?
 C41 H51C 0.9600 . ?
 C60 C59 1.529(8) . ?
 C60 C61 1.389(8) . ?
 C60 O17 1.235(7) . ?
 C65 C66 1.390(8) . ?
 C65 O19 1.235(7) . ?
 C36 C37 1.517(7) . ?
 C36 N6 1.506(6) . ?
 C59 F26 1.311(11) . ?
 C59 F27 1.309(10) . ?
 C59 F25 1.328(8) . ?
 C52 H41A 0.9600 . ?
 C52 H41B 0.9600 . ?
 C52 H41C 0.9600 . ?
 C55 C56 1.387(7) . ?
 C55 C54 1.538(8) . ?
 C55 O15 1.255(6) . ?
 C47 C43 1.478(7) . ?
 C47 N8 1.318(7) . ?
 C47 N9 1.364(6) . ?
 C58 C57 1.533(7) . ?
 C58 F22 1.322(7) . ?
 C58 F24 1.328(7) . ?
 C58 F23 1.317(8) . ?
 C72 H72A 0.9700 . ?
 C72 H72B 0.9700 . ?
 C72 C71 1.531(10) . ?
 C37 H50A 0.9600 . ?
 C37 H50B 0.9600 . ?
 C37 H50C 0.9600 . ?
 C43 C44 1.398(7) . ?
 C43 N10 1.342(6) . ?
 C63 F28 1.331(7) . ?
 C63 F29 1.310(8) . ?
 C63 F30 1.341(7) . ?
 C71 H71A 0.9700 . ?
 C71 H71B 0.9700 . ?
 C71 C70 1.538(11) . ?
 C50 H38A 0.9600 . ?
 C50 H38B 0.9600 . ?
 C50 H38C 0.9600 . ?
 C66 H61 0.9300 . ?
 C35 C42 1.470(7) . ?
 C35 N7 1.355(7) . ?
 C35 N6 1.328(6) . ?
 C70 H70A 0.9700 . ?
 C70 H70B 0.9700 . ?
 C70 C69 1.557(11) . ?
 C44 H43 0.9300 . ?
 C42 N10 1.341(7) . ?
 C56 H66 0.9300 . ?
 C56 C57 1.383(8) . ?
 C61 H56 0.9300 . ?
 C40 H53A 0.9600 . ?
 C40 H53B 0.9600 . ?
 C40 H53C 0.9600 . ?
 C57 O16 1.259(6) . ?
 C54 F20 1.326(8) . ?
 C54 F19 1.320(7) . ?
 C54 F21 1.336(7) . ?
 C53 H40A 0.9600 . ?
 C53 H40B 0.9600 . ?
 C53 H40C 0.9600 . ?
 C69 H69A 0.9600 . ?
 C69 H69B 0.9600 . ?
 C69 H69C 0.9600 . ?
 N3 O3 1.281(5) . ?
 N3 C14 1.515(7) . ?
 N3 C14' 1.551(9) . ?
 N4 O4 1.279(6) . ?
 N4 C17 1.512(8) . ?
 N4 C17' 1.531(9) . ?
 N1 O1 1.287(5) . ?
 N2 O2 1.270(6) . ?
 N8 O13 1.300(5) . ?
 N7 O12 1.273(6) . ?
 N9 O14 1.267(5) . ?
 N6 O11 1.302(5) . ?
 N5 H5 0.8600 . ?
 O16 Pr2 2.441(3) . ?
 O10 Pr1 2.479(3) . ?
 O9 Pr1 2.449(3) . ?
 O13 Pr2 2.441(3) . ?
 O11 Pr2 2.404(3) . ?
 O3 Pr1 2.433(4) . ?
 O15 Pr2 2.458(3) . ?
 O20 Pr2 2.453(4) . ?
 O1 Pr1 2.417(3) . ?
 O19 Pr2 2.451(3) . ?
 O17 Pr2 2.436(4) . ?
 O18 Pr2 2.456(3) . ?
 C17 C14 1.532(8) . ?
 C17 C18 1.510(8) . ?
 C17 C19 1.526(8) . ?
 C14 C15 1.512(8) . ?
 C14 C16 1.521(8) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 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' C14' 1.539(9) . ?
 C17' C18' 1.525(9) . ?
 C17' C19' 1.541(9) . ?
 C14' C15' 1.528(9) . ?
 C14' C16' 1.539(9) . ?
 C18' H18D 0.9600 . ?
 C18' H18E 0.9600 . ?
 C18' H18F 0.9600 . ?
 C19' H19D 0.9600 . ?
 C19' H19E 0.9600 . ?
 C19' H19F 0.9600 . ?
 C15' H15D 0.9600 . ?
 C15' H15E 0.9600 . ?
 C15' H15F 0.9600 . ?
 C16' H16D 0.9600 . ?
 C16' H16E 0.9600 . ?
 C16' H16F 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C23 O6 Pr1 134.1(6) . . ?
 C21 O5 Pr1 137.6(8) . . ?
 F5 C24 C23 111.0(8) . . ?
 F6 C24 F5 106.0(6) . . ?
 F6 C24 C23 110.6(6) . . ?
 F4 C24 F5 106.9(6) . . ?
 F4 C24 F6 107.3(6) . . ?
 F4 C24 C23 114.6(6) . . ?
 O6 C23 C24 114.1(7) . . ?
 O6 C23 C22 129.4(7) . . ?
 C22 C23 C24 116.5(6) . . ?
 C23 C22 H22 119.3 . . ?
 C21 C22 C23 121.4(7) . . ?
 C21 C22 H22 119.3 . . ?
 O5 C21 C22 127.5(8) . . ?
 O5 C21 C20 114.9(7) . . ?
 C22 C21 C20 117.6(6) . . ?
 F1 C20 F2 105.4(6) . . ?
 F1 C20 F3 106.2(7) . . ?
 F1 C20 C21 117.6(7) . . ?
 F2 C20 C21 112.0(7) . . ?
 F3 C20 F2 105.3(6) . . ?
 F3 C20 C21 109.5(8) . . ?
 C28 O8 Pr1 132.6(7) . . ?
 C26 O7 Pr1 133.2(7) . . ?
 F10 C29 F11 105.9(6) . . ?
 F10 C29 C28 110.6(8) . . ?
 F11 C29 C28 106.4(7) . . ?
 F12 C29 F10 110.3(6) . . ?
 F12 C29 F11 106.7(6) . . ?
 F12 C29 C28 116.3(7) . . ?
 O8 C28 C29 112.0(7) . . ?
 O8 C28 C27 129.5(8) . . ?
 C27 C28 C29 118.5(6) . . ?
 C28 C27 H27 119.5 . . ?
 C28 C27 C26 121.0(7) . . ?
 C26 C27 H27 119.5 . . ?
 O7 C26 C27 127.2(8) . . ?
 O7 C26 C25 115.8(7) . . ?
 C27 C26 C25 117.0(6) . . ?
 F8 C25 F9 106.3(6) . . ?
 F8 C25 F7 106.4(6) . . ?
 F8 C25 C26 114.8(6) . . ?
 F9 C25 C26 113.3(9) . . ?
 F7 C25 F9 103.1(6) . . ?
 F7 C25 C26 112.0(6) . . ?
 F6' C24' C23' 110.0(11) . . ?
 F4' C24' F6' 106.3(7) . . ?
 F4' C24' F5' 107.0(7) . . ?
 F4' C24' C23' 115.2(8) . . ?
 F5' C24' F6' 105.8(7) . . ?
 F5' C24' C23' 112.0(8) . . ?
 C22' C23' C24' 117.6(7) . . ?
 O6' C23' C24' 112.6(10) . . ?
 O6' C23' C22' 129.7(11) . . ?
 C23' C22' H22' 119.6 . . ?
 C23' C22' C21' 120.9(9) . . ?
 C21' C22' H22' 119.6 . . ?
 C22' C21' C20' 116.4(8) . . ?
 O5' C21' C22' 132.9(11) . . ?
 O5' C21' C20' 110.8(10) . . ?
 F2' C20' F3' 106.7(7) . . ?
 F2' C20' C21' 109.1(8) . . ?
 F1' C20' F2' 107.5(8) . . ?
 F1' C20' F3' 106.9(8) . . ?
 F1' C20' C21' 116.4(9) . . ?
 F3' C20' C21' 109.8(12) . . ?
 C23' O6' Pr1 134.3(11) . . ?
 C21' O5' Pr1 130.5(11) . . ?
 C28' O8' Pr1 136.3(11) . . ?
 C26' O7' Pr1 135.6(11) . . ?
 F11' C29' F10' 107.6(7) . . ?
 F11' C29' C28' 109.4(12) . . ?
 F12' C29' F11' 108.8(8) . . ?
 F12' C29' F10' 108.0(8) . . ?
 F12' C29' C28' 114.4(9) . . ?
 F10' C29' C28' 108.4(9) . . ?
 O8' C28' C29' 113.2(10) . . ?
 O8' C28' C27' 128.9(11) . . ?
 C27' C28' C29' 117.9(7) . . ?
 C28' C27' H27' 120.2 . . ?
 C26' C27' C28' 119.7(8) . . ?
 C26' C27' H27' 120.2 . . ?
 O7' C26' C27' 126.8(11) . . ?
 O7' C26' C25' 113.8(10) . . ?
 C27' C26' C25' 119.3(8) . . ?
 F9' C25' C26' 111.1(12) . . ?
 F8' C25' F9' 105.2(8) . . ?
 F8' C25' C26' 110.6(8) . . ?
 F7' C25' F9' 105.4(7) . . ?
 F7' C25' F8' 105.7(8) . . ?
 F7' C25' C26' 118.0(9) . . ?
 F13 C30 C31 111.7(4) . . ?
 F13 C30 F15 106.6(5) . . ?
 F15 C30 C31 114.0(5) . . ?
 F14 C30 C31 110.4(4) . . ?
 F14 C30 F13 107.6(5) . . ?
 F14 C30 F15 106.1(5) . . ?
 C32 C31 C30 118.3(5) . . ?
 O9 C31 C30 113.5(5) . . ?
 O9 C31 C32 128.1(5) . . ?
 C31 C32 H32 119.2 . . ?
 C33 C32 C31 121.6(5) . . ?
 C33 C32 H32 119.2 . . ?
 C32 C33 C34 117.8(5) . . ?
 O10 C33 C32 128.4(5) . . ?
 O10 C33 C34 113.7(5) . . ?
 F18 C34 C33 114.0(5) . . ?
 F16 C34 C33 110.8(5) . . ?
 F16 C34 F18 106.8(5) . . ?
 F17 C34 C33 109.9(5) . . ?
 F17 C34 F18 108.0(5) . . ?
 F17 C34 F16 107.1(5) . . ?
 N3 C13 C9 127.9(5) . . ?
 N3 C13 N4 106.7(4) . . ?
 N4 C13 C9 125.4(5) . . ?
 H75A C75 H75B 109.5 . . ?
 H75A C75 H75C 109.5 . . ?
 H75B C75 H75C 109.5 . . ?
 C74 C75 H75A 109.5 . . ?
 C74 C75 H75B 109.5 . . ?
 C74 C75 H75C 109.5 . . ?
 H73A C73 H73B 107.7 . . ?
 C74 C73 H73A 108.8 . . ?
 C74 C73 H73B 108.8 . . ?
 C72 C73 H73A 108.8 . . ?
 C72 C73 H73B 108.8 . . ?
 C72 C73 C74 113.9(8) . . ?
 C75 C74 H74A 109.9 . . ?
 C75 C74 H74B 109.9 . . ?
 C73 C74 C75 108.7(11) . . ?
 C73 C74 H74A 109.9 . . ?
 C73 C74 H74B 109.9 . . ?
 H74A C74 H74B 108.3 . . ?
 C10 C9 C13 121.0(5) . . ?
 N5 C9 C13 116.7(4) . . ?
 N5 C9 C10 122.3(5) . . ?
 C45 C46 H45 120.8 . . ?
 C45 C46 C42 118.4(5) . . ?
 C42 C46 H45 120.8 . . ?
 C12 C8 C1 121.0(5) . . ?
 N5 C8 C12 121.7(5) . . ?
 N5 C8 C1 117.3(4) . . ?
 C52 C51 C48 114.3(5) . . ?
 C53 C51 C48 115.7(5) . . ?
 C53 C51 C52 110.0(5) . . ?
 C53 C51 N9 110.6(5) . . ?
 N9 C51 C48 100.1(4) . . ?
 N9 C51 C52 105.3(4) . . ?
 C8 C12 H12 120.6 . . ?
 C11 C12 C8 118.9(5) . . ?
 C11 C12 H12 120.6 . . ?
 C41 C39 C36 115.2(5) . . ?
 C41 C39 C40 109.4(5) . . ?
 C40 C39 C36 115.0(5) . . ?
 N7 C39 C41 108.5(5) . . ?
 N7 C39 C36 101.5(4) . . ?
 N7 C39 C40 106.4(5) . . ?
 C66 C67 C68 117.8(6) . . ?
 O20 C67 C68 114.1(5) . . ?
 O20 C67 C66 128.1(5) . . ?
 C12 C11 H11 120.0 . . ?
 C10 C11 C12 120.0(5) . . ?
 C10 C11 H11 120.0 . . ?
 C9 C10 H10 120.8 . . ?
 C11 C10 C9 118.4(5) . . ?
 C11 C10 H10 120.8 . . ?
 N1 C1 C8 127.8(4) . . ?
 N1 C1 N2 108.3(4) . . ?
 N2 C1 C8 123.9(5) . . ?
 C61 C62 C63 118.4(5) . . ?
 O18 C62 C63 115.0(5) . . ?
 O18 C62 C61 126.5(5) . . ?
 C6 C5 C7 110.7(5) . . ?
 C6 C5 C2 115.4(5) . . ?
 C7 C5 C2 114.5(5) . . ?
 N1 C5 C6 105.9(4) . . ?
 N1 C5 C7 108.9(4) . . ?
 N1 C5 C2 100.4(4) . . ?
 C46 C45 H44 120.1 . . ?
 C46 C45 C44 119.8(5) . . ?
 C44 C45 H44 120.1 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C5 C7 H7A 109.5 . . ?
 C5 C7 H7B 109.5 . . ?
 C5 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C3 C2 C5 113.2(5) . . ?
 C4 C2 C5 115.7(5) . . ?
 C4 C2 C3 110.0(5) . . ?
 N2 C2 C5 101.0(4) . . ?
 N2 C2 C3 109.1(5) . . ?
 N2 C2 C4 107.2(5) . . ?
 H49A C38 H49B 109.5 . . ?
 H49A C38 H49C 109.5 . . ?
 H49B C38 H49C 109.5 . . ?
 C36 C38 H49A 109.5 . . ?
 C36 C38 H49B 109.5 . . ?
 C36 C38 H49C 109.5 . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 C2 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 C2 C4 H4A 109.5 . . ?
 C2 C4 H4B 109.5 . . ?
 C2 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 H37A C49 H37B 109.5 . . ?
 H37A C49 H37C 109.5 . . ?
 H37B C49 H37C 109.5 . . ?
 C48 C49 H37A 109.5 . . ?
 C48 C49 H37B 109.5 . . ?
 C48 C49 H37C 109.5 . . ?
 F36 C68 C67 113.8(7) . . ?
 F35 C68 C67 110.7(7) . . ?
 F35 C68 F36 100.3(8) . . ?
 F34 C68 C67 114.6(6) . . ?
 F34 C68 F36 107.0(7) . . ?
 F34 C68 F35 109.5(8) . . ?
 C49 C48 C51 112.5(5) . . ?
 C50 C48 C51 116.5(5) . . ?
 C50 C48 C49 110.6(5) . . ?
 C50 C48 N8 111.0(4) . . ?
 N8 C48 C51 100.0(4) . . ?
 N8 C48 C49 105.2(4) . . ?
 F32 C64 C65 109.3(6) . . ?
 F33 C64 C65 114.5(7) . . ?
 F33 C64 F32 106.7(7) . . ?
 F33 C64 F31 107.0(6) . . ?
 F31 C64 C65 111.7(6) . . ?
 F31 C64 F32 107.4(7) . . ?
 C39 C41 H51A 109.5 . . ?
 C39 C41 H51B 109.5 . . ?
 C39 C41 H51C 109.5 . . ?
 H51A C41 H51B 109.5 . . ?
 H51A C41 H51C 109.5 . . ?
 H51B C41 H51C 109.5 . . ?
 C61 C60 C59 117.9(6) . . ?
 O17 C60 C59 113.3(5) . . ?
 O17 C60 C61 128.7(5) . . ?
 C66 C65 C64 117.0(6) . . ?
 O19 C65 C64 114.7(6) . . ?
 O19 C65 C66 128.3(5) . . ?
 C38 C36 C39 114.3(5) . . ?
 C37 C36 C39 115.9(5) . . ?
 C37 C36 C38 109.8(5) . . ?
 N6 C36 C39 101.5(4) . . ?
 N6 C36 C38 105.4(4) . . ?
 N6 C36 C37 108.9(5) . . ?
 F26 C59 C60 112.0(7) . . ?
 F26 C59 F25 106.0(7) . . ?
 F27 C59 C60 110.8(7) . . ?
 F27 C59 F26 105.5(7) . . ?
 F27 C59 F25 107.1(7) . . ?
 F25 C59 C60 114.9(6) . . ?
 C51 C52 H41A 109.5 . . ?
 C51 C52 H41B 109.5 . . ?
 C51 C52 H41C 109.5 . . ?
 H41A C52 H41B 109.5 . . ?
 H41A C52 H41C 109.5 . . ?
 H41B C52 H41C 109.5 . . ?
 C56 C55 C54 119.7(5) . . ?
 O15 C55 C56 127.0(5) . . ?
 O15 C55 C54 113.2(5) . . ?
 N8 C47 C43 127.3(5) . . ?
 N8 C47 N9 108.2(5) . . ?
 N9 C47 C43 124.5(5) . . ?
 F22 C58 C57 114.0(5) . . ?
 F22 C58 F24 107.0(5) . . ?
 F24 C58 C57 110.2(4) . . ?
 F23 C58 C57 110.6(5) . . ?
 F23 C58 F22 107.6(5) . . ?
 F23 C58 F24 107.0(6) . . ?
 C73 C72 H72A 108.4 . . ?
 C73 C72 H72B 108.4 . . ?
 C73 C72 C71 115.4(8) . . ?
 H72A C72 H72B 107.5 . . ?
 C71 C72 H72A 108.4 . . ?
 C71 C72 H72B 108.4 . . ?
 C36 C37 H50A 109.5 . . ?
 C36 C37 H50B 109.5 . . ?
 C36 C37 H50C 109.5 . . ?
 H50A C37 H50B 109.5 . . ?
 H50A C37 H50C 109.5 . . ?
 H50B C37 H50C 109.5 . . ?
 C44 C43 C47 119.9(5) . . ?
 N10 C43 C47 116.6(5) . . ?
 N10 C43 C44 123.4(5) . . ?
 F28 C63 C62 113.4(5) . . ?
 F28 C63 F30 105.3(6) . . ?
 F29 C63 C62 111.4(6) . . ?
 F29 C63 F28 108.8(6) . . ?
 F29 C63 F30 108.3(5) . . ?
 F30 C63 C62 109.4(5) . . ?
 C72 C71 H71A 109.3 . . ?
 C72 C71 H71B 109.3 . . ?
 C72 C71 C70 111.8(8) . . ?
 H71A C71 H71B 107.9 . . ?
 C70 C71 H71A 109.3 . . ?
 C70 C71 H71B 109.3 . . ?
 C48 C50 H38A 109.5 . . ?
 C48 C50 H38B 109.5 . . ?
 C48 C50 H38C 109.5 . . ?
 H38A C50 H38B 109.5 . . ?
 H38A C50 H38C 109.5 . . ?
 H38B C50 H38C 109.5 . . ?
 C67 C66 C65 121.8(6) . . ?
 C67 C66 H61 119.1 . . ?
 C65 C66 H61 119.1 . . ?
 N7 C35 C42 124.1(5) . . ?
 N6 C35 C42 127.1(5) . . ?
 N6 C35 N7 108.8(4) . . ?
 C71 C70 H70A 109.2 . . ?
 C71 C70 H70B 109.2 . . ?
 C71 C70 C69 111.8(9) . . ?
 H70A C70 H70B 107.9 . . ?
 C69 C70 H70A 109.2 . . ?
 C69 C70 H70B 109.2 . . ?
 C45 C44 C43 118.1(5) . . ?
 C45 C44 H43 121.0 . . ?
 C43 C44 H43 121.0 . . ?
 C46 C42 C35 118.6(5) . . ?
 N10 C42 C46 123.3(5) . . ?
 N10 C42 C35 118.1(5) . . ?
 C55 C56 H66 118.6 . . ?
 C57 C56 C55 122.7(5) . . ?
 C57 C56 H66 118.6 . . ?
 C62 C61 H56 119.7 . . ?
 C60 C61 C62 120.6(5) . . ?
 C60 C61 H56 119.7 . . ?
 C39 C40 H53A 109.5 . . ?
 C39 C40 H53B 109.5 . . ?
 C39 C40 H53C 109.5 . . ?
 H53A C40 H53B 109.5 . . ?
 H53A C40 H53C 109.5 . . ?
 H53B C40 H53C 109.5 . . ?
 C56 C57 C58 119.3(5) . . ?
 O16 C57 C58 112.9(5) . . ?
 O16 C57 C56 127.7(5) . . ?
 F20 C54 C55 110.8(5) . . ?
 F20 C54 F21 107.2(6) . . ?
 F19 C54 C55 110.4(6) . . ?
 F19 C54 F20 108.0(6) . . ?
 F19 C54 F21 107.1(5) . . ?
 F21 C54 C55 113.0(5) . . ?
 C51 C53 H40A 109.5 . . ?
 C51 C53 H40B 109.5 . . ?
 C51 C53 H40C 109.5 . . ?
 H40A C53 H40B 109.5 . . ?
 H40A C53 H40C 109.5 . . ?
 H40B C53 H40C 109.5 . . ?
 C70 C69 H69A 109.5 . . ?
 C70 C69 H69B 109.5 . . ?
 C70 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C13 N3 C14 111.0(5) . . ?
 C13 N3 C14' 111.5(6) . . ?
 O3 N3 C13 127.4(4) . . ?
 O3 N3 C14 120.7(5) . . ?
 O3 N3 C14' 118.3(6) . . ?
 C13 N4 C17 111.3(5) . . ?
 C13 N4 C17' 110.0(6) . . ?
 O4 N4 C13 126.6(4) . . ?
 O4 N4 C17 121.4(5) . . ?
 O4 N4 C17' 121.9(6) . . ?
 C1 N1 C5 113.0(4) . . ?
 O1 N1 C1 127.4(4) . . ?
 O1 N1 C5 119.1(4) . . ?
 C1 N2 C2 111.9(4) . . ?
 O2 N2 C1 127.1(5) . . ?
 O2 N2 C2 120.4(4) . . ?
 C47 N8 C48 113.0(4) . . ?
 O13 N8 C48 118.7(4) . . ?
 O13 N8 C47 127.7(4) . . ?
 C35 N7 C39 112.7(5) . . ?
 O12 N7 C39 120.4(4) . . ?
 O12 N7 C35 126.4(4) . . ?
 C42 N10 C43 116.9(4) . . ?
 C47 N9 C51 111.7(5) . . ?
 O14 N9 C51 121.0(4) . . ?
 O14 N9 C47 126.9(5) . . ?
 C35 N6 C36 113.1(4) . . ?
 O11 N6 C36 119.5(4) . . ?
 O11 N6 C35 126.9(4) . . ?
 C9 N5 H5 120.6 . . ?
 C8 N5 C9 118.8(4) . . ?
 C8 N5 H5 120.6 . . ?
 C57 O16 Pr2 133.1(3) . . ?
 C33 O10 Pr1 132.5(3) . . ?
 C31 O9 Pr1 133.0(3) . . ?
 N8 O13 Pr2 137.9(3) . . ?
 N6 O11 Pr2 134.9(3) . . ?
 N3 O3 Pr1 134.7(3) . . ?
 C55 O15 Pr2 133.6(4) . . ?
 C67 O20 Pr2 135.9(3) . . ?
 N1 O1 Pr1 134.4(3) . . ?
 C65 O19 Pr2 135.9(4) . . ?
 C60 O17 Pr2 136.2(3) . . ?
 C62 O18 Pr2 136.6(3) . . ?
 O6 Pr1 O10 138.2(2) . . ?
 O5 Pr1 O6 69.9(3) . . ?
 O5 Pr1 O7 117.1(4) . . ?
 O5 Pr1 O10 74.5(3) . . ?
 O5 Pr1 O9 73.1(2) . . ?
 O8 Pr1 O6 99.7(3) . . ?
 O8 Pr1 O5 73.0(3) . . ?
 O8 Pr1 O7 69.7(4) . . ?
 O8 Pr1 O10 90.1(3) . . ?
 O8 Pr1 O9 144.2(3) . . ?
 O8 Pr1 O3 137.1(3) . . ?
 O7 Pr1 O6 68.7(3) . . ?
 O7 Pr1 O10 150.4(2) . . ?
 O7 Pr1 O9 138.1(3) . . ?
 O6' Pr1 O5' 71.6(5) . . ?
 O6' Pr1 O7' 66.7(5) . . ?
 O6' Pr1 O10 129.9(3) . . ?
 O8' Pr1 O6' 94.6(5) . . ?
 O8' Pr1 O5' 71.6(5) . . ?
 O8' Pr1 O7' 67.8(5) . . ?
 O8' Pr1 O10 87.1(4) . . ?
 O8' Pr1 O9 139.6(4) . . ?
 O8' Pr1 O3 141.6(4) . . ?
 O8' Pr1 O1 81.2(4) . . ?
 O7' Pr1 O5' 117.5(5) . . ?
 O10 Pr1 O5' 151.8(3) . . ?
 O10 Pr1 O7' 67.9(3) . . ?
 O9 Pr1 O6 79.0(2) . . ?
 O9 Pr1 O6' 77.2(3) . . ?
 O9 Pr1 O5' 137.9(3) . . ?
 O9 Pr1 O7' 72.7(4) . . ?
 O9 Pr1 O10 70.12(11) . . ?
 O3 Pr1 O6 74.1(2) . . ?
 O3 Pr1 O5 136.9(3) . . ?
 O3 Pr1 O7 68.6(3) . . ?
 O3 Pr1 O6' 83.4(3) . . ?
 O3 Pr1 O5' 71.5(3) . . ?
 O3 Pr1 O7' 141.5(4) . . ?
 O3 Pr1 O10 123.24(12) . . ?
 O3 Pr1 O9 77.54(12) . . ?
 O1 Pr1 O6 148.8(2) . . ?
 O1 Pr1 O5 136.3(3) . . ?
 O1 Pr1 O8 78.7(2) . . ?
 O1 Pr1 O7 81.9(2) . . ?
 O1 Pr1 O6' 156.9(3) . . ?
 O1 Pr1 O5' 85.6(4) . . ?
 O1 Pr1 O7' 130.3(3) . . ?
 O1 Pr1 O10 72.84(11) . . ?
 O1 Pr1 O9 120.29(11) . . ?
 O1 Pr1 O3 85.92(13) . . ?
 O16 Pr2 O13 73.95(11) . . ?
 O16 Pr2 O15 70.13(11) . . ?
 O16 Pr2 O20 85.17(12) . . ?
 O16 Pr2 O19 140.87(12) . . ?
 O16 Pr2 O18 73.94(11) . . ?
 O13 Pr2 O15 122.99(12) . . ?
 O13 Pr2 O20 76.13(12) . . ?
 O13 Pr2 O19 71.11(12) . . ?
 O13 Pr2 O18 134.82(12) . . ?
 O11 Pr2 O16 121.84(12) . . ?
 O11 Pr2 O13 90.25(12) . . ?
 O11 Pr2 O15 73.76(11) . . ?
 O11 Pr2 O20 145.42(12) . . ?
 O11 Pr2 O19 75.62(12) . . ?
 O11 Pr2 O17 78.39(12) . . ?
 O11 Pr2 O18 133.97(13) . . ?
 O20 Pr2 O15 140.09(11) . . ?
 O20 Pr2 O18 70.28(13) . . ?
 O19 Pr2 O15 146.04(12) . . ?
 O19 Pr2 O20 69.93(12) . . ?
 O19 Pr2 O18 121.40(13) . . ?
 O17 Pr2 O16 140.84(11) . . ?
 O17 Pr2 O13 143.72(12) . . ?
 O17 Pr2 O15 87.00(12) . . ?
 O17 Pr2 O20 93.90(13) . . ?
 O17 Pr2 O19 72.71(13) . . ?
 O17 Pr2 O18 69.03(11) . . ?
 O18 Pr2 O15 72.94(13) . . ?
 N4 C17 C14 97.2(5) . . ?
 N4 C17 C19 108.4(7) . . ?
 C18 C17 N4 108.1(8) . . ?
 C18 C17 C14 117.5(9) . . ?
 C18 C17 C19 111.1(6) . . ?
 C19 C17 C14 113.1(7) . . ?
 N3 C14 C17 99.2(5) . . ?
 N3 C14 C16 109.8(6) . . ?
 C15 C14 N3 107.1(11) . . ?
 C15 C14 C17 114.6(9) . . ?
 C15 C14 C16 111.7(6) . . ?
 C16 C14 C17 113.4(7) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C17 C19 H19A 109.5 . . ?
 C17 C19 H19B 109.5 . . ?
 C17 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 N4 C17' C14' 98.6(8) . . ?
 N4 C17' C19' 114.3(10) . . ?
 C14' C17' C19' 112.1(11) . . ?
 C18' C17' N4 109.2(13) . . ?
 C18' C17' C14' 113.2(11) . . ?
 C18' C17' C19' 109.1(8) . . ?
 C17' C14' N3 95.8(7) . . ?
 C17' C14' C16' 113.4(11) . . ?
 C15' C14' N3 106.4(18) . . ?
 C15' C14' C17' 117.0(17) . . ?
 C15' C14' C16' 109.0(8) . . ?
 C16' C14' N3 114.7(9) . . ?
 C17' C18' H18D 109.5 . . ?
 C17' C18' H18E 109.5 . . ?
 C17' C18' H18F 109.5 . . ?
 H18D C18' H18E 109.5 . . ?
 H18D C18' H18F 109.5 . . ?
 H18E C18' H18F 109.5 . . ?
 C17' C19' H19D 109.5 . . ?
 C17' C19' H19E 109.5 . . ?
 C17' C19' H19F 109.5 . . ?
 H19D C19' H19E 109.5 . . ?
 H19D C19' H19F 109.5 . . ?
 H19E C19' H19F 109.5 . . ?
 C14' C15' H15D 109.5 . . ?
 C14' C15' H15E 109.5 . . ?
 C14' C15' H15F 109.5 . . ?
 H15D C15' H15E 109.5 . . ?
 H15D C15' H15F 109.5 . . ?
 H15E C15' H15F 109.5 . . ?
 C14' C16' H16D 109.5 . . ?
 C14' C16' H16E 109.5 . . ?
 C14' C16' H16F 109.5 . . ?
 H16D C16' H16E 109.5 . . ?
 H16D C16' H16F 109.5 . . ?
 H16E C16' H16F 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
 F5 C24 C23 O6 -74.1(6) . . . . ?
 F5 C24 C23 C22 105.9(6) . . . . ?
 F6 C24 C23 O6 43.3(5) . . . . ?
 F6 C24 C23 C22 -136.7(5) . . . . ?
 F4 C24 C23 O6 164.7(7) . . . . ?
 F4 C24 C23 C22 -15.3(7) . . . . ?
 O6 C23 C22 C21 -0.01(8) . . . . ?
 O5 C21 C20 F1 -162.6(7) . . . . ?
 O5 C21 C20 F2 -40.3(6) . . . . ?
 O5 C21 C20 F3 76.2(6) . . . . ?
 C24 C23 C22 C21 180.00(5) . . . . ?
 C23 C22 C21 O5 0.00(14) . . . . ?
 C23 C22 C21 C20 180.00(6) . . . . ?
 C22 C21 C20 F1 17.4(7) . . . . ?
 C22 C21 C20 F2 139.7(6) . . . . ?
 C22 C21 C20 F3 -103.8(6) . . . . ?
 F10 C29 C28 O8 169.5(7) . . . . ?
 F10 C29 C28 C27 -10.5(7) . . . . ?
 F11 C29 C28 O8 -75.9(6) . . . . ?
 F11 C29 C28 C27 104.1(6) . . . . ?
 F12 C29 C28 O8 42.7(6) . . . . ?
 F12 C29 C28 C27 -137.3(6) . . . . ?
 O8 C28 C27 C26 -0.01(9) . . . . ?
 O7 C26 C25 F8 -82.9(7) . . . . ?
 O7 C26 C25 F9 39.5(6) . . . . ?
 O7 C26 C25 F7 155.6(7) . . . . ?
 C29 C28 C27 C26 180.00(5) . . . . ?
 C28 C27 C26 O7 -0.01(14) . . . . ?
 C28 C27 C26 C25 179.98(6) . . . . ?
 C27 C26 C25 F8 97.1(7) . . . . ?
 C27 C26 C25 F9 -140.5(6) . . . . ?
 C27 C26 C25 F7 -24.4(7) . . . . ?
 F6' C24' C23' C22' -109.1(7) . . . . ?
 F6' C24' C23' O6' 70.9(7) . . . . ?
 F4' C24' C23' C22' 11.0(9) . . . . ?
 F4' C24' C23' O6' -169.0(9) . . . . ?
 F5' C24' C23' C22' 133.5(7) . . . . ?
 F5' C24' C23' O6' -46.5(7) . . . . ?
 F11' C29' C28' O8' 46.0(8) . . . . ?
 F11' C29' C28' C27' -134.0(8) . . . . ?
 F12' C29' C28' O8' 168.4(9) . . . . ?
 F12' C29' C28' C27' -11.6(9) . . . . ?
 F10' C29' C28' O8' -71.0(8) . . . . ?
 F10' C29' C28' C27' 109.0(8) . . . . ?
 C24' C23' C22' C21' -179.99(5) . . . . ?
 C24' C23' O6' Pr1 -176.4(9) . . . . ?
 C23' C22' C21' C20' -179.98(6) . . . . ?
 C23' C22' C21' O5' -0.03(16) . . . . ?
 C22' C23' O6' Pr1 3.6(9) . . . . ?
 C22' C21' C20' F2' -111.6(9) . . . . ?
 C22' C21' C20' F1' 10.2(9) . . . . ?
 C22' C21' C20' F3' 131.8(8) . . . . ?
 C22' C21' O5' Pr1 -3.3(9) . . . . ?
 C20' C21' O5' Pr1 176.7(9) . . . . ?
 O6' C23' C22' C21' 0.01(9) . . . . ?
 O5' C21' C20' F2' 68.4(9) . . . . ?
 O5' C21' C20' F1' -169.7(9) . . . . ?
 O5' C21' C20' F3' -48.2(8) . . . . ?
 O8' C28' C27' C26' 0.00(8) . . . . ?
 O7' C26' C25' F9' -34.5(8) . . . . ?
 O7' C26' C25' F8' -151.0(9) . . . . ?
 O7' C26' C25' F7' 87.3(9) . . . . ?
 C29' C28' C27' C26' 180.00(5) . . . . ?
 C28' C27' C26' O7' 0.00(14) . . . . ?
 C28' C27' C26' C25' 180.00(7) . . . . ?
 C27' C26' C25' F9' 145.5(8) . . . . ?
 C27' C26' C25' F8' 29.0(9) . . . . ?
 C27' C26' C25' F7' -92.8(9) . . . . ?
 C30 C31 C32 C33 -172.8(5) . . . . ?
 C30 C31 O9 Pr1 -163.0(3) . . . . ?
 C31 C32 C33 C34 170.6(5) . . . . ?
 C31 C32 C33 O10 -6.6(9) . . . . ?
 C32 C31 O9 Pr1 20.2(8) . . . . ?
 C32 C33 C34 F18 12.3(8) . . . . ?
 C32 C33 C34 F16 132.8(5) . . . . ?
 C32 C33 C34 F17 -109.0(6) . . . . ?
 C32 C33 O10 Pr1 -14.5(9) . . . . ?
 C34 C33 O10 Pr1 168.3(4) . . . . ?
 C13 C9 C10 C11 179.8(5) . . . . ?
 C13 C9 N5 C8 178.5(4) . . . . ?
 C13 N3 O3 Pr1 51.2(7) . . . . ?
 C13 N3 C14 C17 -32.3(7) . . . . ?
 C13 N3 C14 C15 -151.7(7) . . . . ?
 C13 N3 C14 C16 86.8(7) . . . . ?
 C13 N3 C14' C17' 37.0(9) . . . . ?
 C13 N3 C14' C15' 157.3(13) . . . . ?
 C13 N3 C14' C16' -82.0(11) . . . . ?
 C13 N4 C17 C14 -31.9(7) . . . . ?
 C13 N4 C17 C18 -154.0(7) . . . . ?
 C13 N4 C17 C19 85.5(7) . . . . ?
 C13 N4 C17' C14' 33.3(9) . . . . ?
 C13 N4 C17' C18' 151.7(9) . . . . ?
 C13 N4 C17' C19' -85.8(11) . . . . ?
 C73 C72 C71 C70 -173.8(8) . . . . ?
 C74 C73 C72 C71 171.9(8) . . . . ?
 C9 C13 N3 O3 2.9(9) . . . . ?
 C9 C13 N3 C14 -166.3(5) . . . . ?
 C9 C13 N3 C14' 163.3(6) . . . . ?
 C9 C13 N4 O4 2.3(8) . . . . ?
 C9 C13 N4 C17 -167.7(5) . . . . ?
 C9 C13 N4 C17' 168.5(6) . . . . ?
 C46 C45 C44 C43 0.0(8) . . . . ?
 C46 C42 N10 C43 2.2(7) . . . . ?
 C8 C12 C11 C10 -1.0(8) . . . . ?
 C8 C1 N1 C5 -172.5(5) . . . . ?
 C8 C1 N1 O1 -1.1(9) . . . . ?
 C8 C1 N2 C2 -171.2(5) . . . . ?
 C8 C1 N2 O2 -0.1(9) . . . . ?
 C51 C48 N8 C47 22.8(5) . . . . ?
 C51 C48 N8 O13 -165.1(4) . . . . ?
 C12 C8 C1 N1 162.9(5) . . . . ?
 C12 C8 C1 N2 -17.1(8) . . . . ?
 C12 C8 N5 C9 2.0(7) . . . . ?
 C12 C11 C10 C9 1.3(8) . . . . ?
 C39 C36 N6 C35 -15.0(6) . . . . ?
 C39 C36 N6 O11 172.4(4) . . . . ?
 C10 C9 N5 C8 -1.6(7) . . . . ?
 C1 C8 C12 C11 178.2(5) . . . . ?
 C1 C8 N5 C9 -176.9(4) . . . . ?
 C1 N1 O1 Pr1 -51.1(7) . . . . ?
 C5 C2 N2 C1 -20.0(6) . . . . ?
 C5 C2 N2 O2 168.1(5) . . . . ?
 C5 N1 O1 Pr1 119.8(4) . . . . ?
 C45 C46 C42 C35 178.7(5) . . . . ?
 C45 C46 C42 N10 -2.7(8) . . . . ?
 C6 C5 C2 C3 24.8(7) . . . . ?
 C6 C5 C2 C4 153.0(5) . . . . ?
 C6 C5 C2 N2 -91.7(5) . . . . ?
 C6 C5 N1 C1 101.0(5) . . . . ?
 C6 C5 N1 O1 -71.2(6) . . . . ?
 C7 C5 C2 C3 -105.5(6) . . . . ?
 C7 C5 C2 C4 22.8(7) . . . . ?
 C7 C5 C2 N2 138.0(5) . . . . ?
 C7 C5 N1 C1 -139.9(5) . . . . ?
 C7 C5 N1 O1 47.9(6) . . . . ?
 C2 C5 N1 C1 -19.3(6) . . . . ?
 C2 C5 N1 O1 168.5(4) . . . . ?
 C38 C36 N6 C35 104.5(5) . . . . ?
 C38 C36 N6 O11 -68.1(6) . . . . ?
 C3 C2 N2 C1 -139.5(5) . . . . ?
 C3 C2 N2 O2 48.6(7) . . . . ?
 C4 C2 N2 C1 101.4(5) . . . . ?
 C4 C2 N2 O2 -70.4(6) . . . . ?
 C49 C48 N8 C47 -93.9(5) . . . . ?
 C49 C48 N8 O13 78.1(5) . . . . ?
 C68 C67 C66 C65 179.9(7) . . . . ?
 C68 C67 O20 Pr2 -176.2(5) . . . . ?
 C48 C51 N9 C47 22.0(5) . . . . ?
 C48 C51 N9 O14 -164.8(4) . . . . ?
 C48 N8 O13 Pr2 -123.3(4) . . . . ?
 C64 C65 C66 C67 174.4(6) . . . . ?
 C64 C65 O19 Pr2 -176.2(4) . . . . ?
 C41 C39 C36 C38 18.4(7) . . . . ?
 C41 C39 C36 C37 -110.8(6) . . . . ?
 C41 C39 C36 N6 131.3(5) . . . . ?
 C41 C39 N7 C35 -133.0(5) . . . . ?
 C41 C39 N7 O12 54.5(7) . . . . ?
 C36 C39 N7 C35 -11.2(6) . . . . ?
 C36 C39 N7 O12 176.3(5) . . . . ?
 C36 N6 O11 Pr2 119.2(4) . . . . ?
 C59 C60 C61 C62 177.0(7) . . . . ?
 C59 C60 O17 Pr2 172.4(5) . . . . ?
 C52 C51 C48 C49 -161.2(5) . . . . ?
 C52 C51 C48 C50 -32.0(7) . . . . ?
 C52 C51 C48 N8 87.6(5) . . . . ?
 C52 C51 N9 C47 -96.8(5) . . . . ?
 C52 C51 N9 O14 76.5(6) . . . . ?
 C55 C56 C57 C58 -175.3(6) . . . . ?
 C55 C56 C57 O16 2.3(10) . . . . ?
 C47 C43 C44 C45 178.1(5) . . . . ?
 C47 C43 N10 C42 -179.3(4) . . . . ?
 C47 N8 O13 Pr2 47.5(7) . . . . ?
 C58 C57 O16 Pr2 -163.0(4) . . . . ?
 C72 C73 C74 C75 -172.6(10) . . . . ?
 C72 C71 C70 C69 173.1(8) . . . . ?
 C37 C36 N6 C35 -137.8(5) . . . . ?
 C37 C36 N6 O11 49.6(6) . . . . ?
 C43 C47 N8 C48 168.6(4) . . . . ?
 C43 C47 N8 O13 -2.6(8) . . . . ?
 C43 C47 N9 C51 172.9(4) . . . . ?
 C43 C47 N9 O14 0.1(7) . . . . ?
 C63 C62 C61 C60 -178.0(7) . . . . ?
 C63 C62 O18 Pr2 -167.6(4) . . . . ?
 C50 C48 N8 C47 146.4(5) . . . . ?
 C50 C48 N8 O13 -41.5(6) . . . . ?
 C66 C67 C68 F36 11.2(11) . . . . ?
 C66 C67 C68 F35 -100.8(9) . . . . ?
 C66 C67 C68 F34 134.7(7) . . . . ?
 C66 C67 O20 Pr2 3.0(10) . . . . ?
 C66 C65 O19 Pr2 0.9(11) . . . . ?
 C35 C42 N10 C43 -179.2(4) . . . . ?
 C35 N6 O11 Pr2 -52.3(7) . . . . ?
 C44 C43 N10 C42 -0.6(7) . . . . ?
 C42 C46 C45 C44 1.5(8) . . . . ?
 C42 C35 N7 C39 -179.7(5) . . . . ?
 C42 C35 N7 O12 -7.8(8) . . . . ?
 C42 C35 N6 C36 -169.4(5) . . . . ?
 C42 C35 N6 O11 2.6(8) . . . . ?
 C56 C55 C54 F20 -124.3(6) . . . . ?
 C56 C55 C54 F19 116.1(6) . . . . ?
 C56 C55 C54 F21 -3.9(9) . . . . ?
 C56 C55 O15 Pr2 -15.8(9) . . . . ?
 C56 C57 O16 Pr2 19.2(9) . . . . ?
 C61 C62 C63 F28 -9.5(9) . . . . ?
 C61 C62 C63 F29 113.6(7) . . . . ?
 C61 C62 C63 F30 -126.8(6) . . . . ?
 C61 C62 O18 Pr2 16.1(10) . . . . ?
 C61 C60 C59 F26 126.1(8) . . . . ?
 C61 C60 C59 F27 -116.3(8) . . . . ?
 C61 C60 C59 F25 5.2(12) . . . . ?
 C61 C60 O17 Pr2 -8.9(12) . . . . ?
 C40 C39 C36 C38 147.0(5) . . . . ?
 C40 C39 C36 C37 17.8(7) . . . . ?
 C40 C39 C36 N6 -100.1(5) . . . . ?
 C40 C39 N7 C35 109.4(5) . . . . ?
 C40 C39 N7 O12 -63.1(6) . . . . ?
 C54 C55 C56 C57 175.2(6) . . . . ?
 C54 C55 O15 Pr2 164.9(4) . . . . ?
 C53 C51 C48 C49 -31.9(7) . . . . ?
 C53 C51 C48 C50 97.3(6) . . . . ?
 C53 C51 C48 N8 -143.1(5) . . . . ?
 C53 C51 N9 C47 144.5(5) . . . . ?
 C53 C51 N9 O14 -42.3(6) . . . . ?
 F13 C30 C31 C32 -132.2(5) . . . . ?
 F13 C30 C31 O9 50.6(7) . . . . ?
 F15 C30 C31 C32 -11.3(7) . . . . ?
 F15 C30 C31 O9 171.5(5) . . . . ?
 F14 C30 C31 C32 108.0(6) . . . . ?
 F14 C30 C31 O9 -69.1(6) . . . . ?
 F22 C58 C57 C56 0.3(9) . . . . ?
 F22 C58 C57 O16 -177.6(5) . . . . ?
 F24 C58 C57 C56 120.7(6) . . . . ?
 F24 C58 C57 O16 -57.3(7) . . . . ?
 F32 C64 C65 C66 -87.1(8) . . . . ?
 F32 C64 C65 O19 90.3(8) . . . . ?
 F33 C64 C65 C66 32.4(10) . . . . ?
 F33 C64 C65 O19 -150.1(7) . . . . ?
 F23 C58 C57 C56 -121.2(6) . . . . ?
 F23 C58 C57 O16 60.9(6) . . . . ?
 F31 C64 C65 C66 154.2(7) . . . . ?
 F31 C64 C65 O19 -28.3(9) . . . . ?
 N3 C13 C9 C10 -164.4(5) . . . . ?
 N3 C13 C9 N5 15.5(8) . . . . ?
 N3 C13 N4 O4 -176.8(5) . . . . ?
 N3 C13 N4 C17 13.1(6) . . . . ?
 N3 C13 N4 C17' -10.7(7) . . . . ?
 N4 C13 C9 C10 16.6(8) . . . . ?
 N4 C13 C9 N5 -163.5(5) . . . . ?
 N4 C13 N3 O3 -178.0(5) . . . . ?
 N4 C13 N3 C14 12.9(6) . . . . ?
 N4 C13 N3 C14' -17.5(7) . . . . ?
 N4 C17 C14 N3 34.8(6) . . . . ?
 N4 C17 C14 C15 148.4(10) . . . . ?
 N4 C17 C14 C16 -81.6(7) . . . . ?
 N4 C17' C14' N3 -37.5(9) . . . . ?
 N4 C17' C14' C15' -149.3(16) . . . . ?
 N4 C17' C14' C16' 82.5(10) . . . . ?
 N1 C1 N2 C2 8.7(6) . . . . ?
 N1 C1 N2 O2 179.9(5) . . . . ?
 N1 C5 C2 C3 138.0(5) . . . . ?
 N1 C5 C2 C4 -93.7(5) . . . . ?
 N1 C5 C2 N2 21.6(5) . . . . ?
 N2 C1 N1 C5 7.6(6) . . . . ?
 N2 C1 N1 O1 179.0(5) . . . . ?
 N8 C47 C43 C44 -151.8(5) . . . . ?
 N8 C47 C43 N10 26.9(7) . . . . ?
 N8 C47 N9 C51 -8.7(5) . . . . ?
 N8 C47 N9 O14 178.6(4) . . . . ?
 N7 C39 C36 C38 -98.6(5) . . . . ?
 N7 C39 C36 C37 132.2(5) . . . . ?
 N7 C39 C36 N6 14.3(5) . . . . ?
 N7 C35 C42 C46 -25.1(8) . . . . ?
 N7 C35 C42 N10 156.3(5) . . . . ?
 N7 C35 N6 C36 8.5(6) . . . . ?
 N7 C35 N6 O11 -179.5(4) . . . . ?
 N10 C43 C44 C45 -0.5(8) . . . . ?
 N9 C51 C48 C49 86.8(5) . . . . ?
 N9 C51 C48 C50 -143.9(5) . . . . ?
 N9 C51 C48 N8 -24.4(4) . . . . ?
 N9 C47 C43 C44 26.3(7) . . . . ?
 N9 C47 C43 N10 -155.0(5) . . . . ?
 N9 C47 N8 C48 -9.8(5) . . . . ?
 N9 C47 N8 O13 179.0(4) . . . . ?
 N6 C35 C42 C46 152.5(5) . . . . ?
 N6 C35 C42 N10 -26.1(8) . . . . ?
 N6 C35 N7 C39 2.3(6) . . . . ?
 N6 C35 N7 O12 174.3(5) . . . . ?
 N5 C9 C10 C11 0.0(8) . . . . ?
 N5 C8 C12 C11 -0.7(8) . . . . ?
 N5 C8 C1 N1 -18.1(8) . . . . ?
 N5 C8 C1 N2 161.8(5) . . . . ?
 O10 C33 C34 F18 -170.1(5) . . . . ?
 O10 C33 C34 F16 -49.6(7) . . . . ?
 O10 C33 C34 F17 68.6(6) . . . . ?
 O9 C31 C32 C33 3.9(9) . . . . ?
 O3 N3 C14 C17 157.7(5) . . . . ?
 O3 N3 C14 C15 38.3(9) . . . . ?
 O3 N3 C14 C16 -83.2(8) . . . . ?
 O3 N3 C14' C17' -160.6(7) . . . . ?
 O3 N3 C14' C15' -40.2(15) . . . . ?
 O3 N3 C14' C16' 80.4(11) . . . . ?
 O15 C55 C56 C57 -4.0(10) . . . . ?
 O15 C55 C54 F20 55.0(7) . . . . ?
 O15 C55 C54 F19 -64.6(7) . . . . ?
 O15 C55 C54 F21 175.4(5) . . . . ?
 O4 N4 C17 C14 157.5(6) . . . . ?
 O4 N4 C17 C18 35.4(9) . . . . ?
 O4 N4 C17 C19 -85.2(8) . . . . ?
 O4 N4 C17' C14' -159.8(7) . . . . ?
 O4 N4 C17' C18' -41.4(12) . . . . ?
 O4 N4 C17' C19' 81.2(12) . . . . ?
 O20 C67 C68 F36 -169.5(7) . . . . ?
 O20 C67 C68 F35 78.4(9) . . . . ?
 O20 C67 C68 F34 -46.0(10) . . . . ?
 O20 C67 C66 C65 0.7(11) . . . . ?
 O19 C65 C66 C67 -2.7(11) . . . . ?
 O17 C60 C59 F26 -55.0(9) . . . . ?
 O17 C60 C59 F27 62.6(10) . . . . ?
 O17 C60 C59 F25 -176.0(7) . . . . ?
 O17 C60 C61 C62 -1.6(12) . . . . ?
 O18 C62 C63 F28 173.9(6) . . . . ?
 O18 C62 C63 F29 -63.0(7) . . . . ?
 O18 C62 C63 F30 56.7(8) . . . . ?
 O18 C62 C61 C60 -1.9(11) . . . . ?
 Pr1 O6 C23 C24 179.0(6) . . . . ?
 Pr1 O6 C23 C22 -1.0(7) . . . . ?
 Pr1 O5 C21 C22 1.1(7) . . . . ?
 Pr1 O5 C21 C20 -178.9(7) . . . . ?
 Pr1 O8 C28 C29 -159.0(7) . . . . ?
 Pr1 O8 C28 C27 21.0(7) . . . . ?
 Pr1 O7 C26 C27 -21.0(7) . . . . ?
 Pr1 O7 C26 C25 159.1(7) . . . . ?
 Pr1 O8' C28' C29' 161.1(11) . . . . ?
 Pr1 O8' C28' C27' -18.9(11) . . . . ?
 Pr1 O7' C26' C27' 17.9(10) . . . . ?
 Pr1 O7' C26' C25' -162.1(10) . . . . ?
 C17 N4 C17' C14' -64.2(18) . . . . ?
 C17 N4 C17' C18' 54.2(19) . . . . ?
 C17 N4 C17' C19' 177(3) . . . . ?
 C14 N3 O3 Pr1 -140.6(5) . . . . ?
 C14 N3 C14' C17' -57.8(12) . . . . ?
 C14 N3 C14' C15' 62.6(18) . . . . ?
 C14 N3 C14' C16' -177(2) . . . . ?
 C18 C17 C14 N3 149.6(7) . . . . ?
 C18 C17 C14 C15 -96.8(13) . . . . ?
 C18 C17 C14 C16 33.2(10) . . . . ?
 C19 C17 C14 N3 -78.9(7) . . . . ?
 C19 C17 C14 C15 34.8(12) . . . . ?
 C19 C17 C14 C16 164.7(7) . . . . ?
 C17' N4 C17 C14 59.1(18) . . . . ?
 C17' N4 C17 C18 -63(2) . . . . ?
 C17' N4 C17 C19 176(2) . . . . ?
 C14' N3 O3 Pr1 -108.1(6) . . . . ?
 C14' N3 C14 C17 64.2(13) . . . . ?
 C14' N3 C14 C15 -55.2(15) . . . . ?
 C14' N3 C14 C16 -176.7(17) . . . . ?
 C18' C17' C14' N3 -152.8(12) . . . . ?
 C18' C17' C14' C15' 95(2) . . . . ?
 C18' C17' C14' C16' -32.8(15) . . . . ?
 C19' C17' C14' N3 83.2(10) . . . . ?
 C19' C17' C14' C15' -28.6(19) . . . . ?
 C19' C17' C14' C16' -156.8(11) . . . . ?

#===END

data_2 
  
_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

#===END

data_3 
 
_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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.2813(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     9646 
_cell_measurement_theta_min       1.32 
_cell_measurement_theta_max       25.01 
 
_exptl_crystal_description        BLOCK 
_exptl_crystal_colour             BROWN 
_exptl_crystal_size_max           0.18 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       NONE 
_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    MULTI-SCAN 
_exptl_absorpt_correction_T_min   0.7901 
_exptl_absorpt_correction_T_max   0.8205 
_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   ? 
_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        '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)+(0.0339P)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     constr 
_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

#===END

data_4 
 
_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

#===END

data_5 
  
_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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    12.261(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     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.19 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       none 
_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    multi-scan 
_exptl_absorpt_correction_T_min   0.7471 
_exptl_absorpt_correction_T_max   0.7921 
_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   'Bruker P4' 
_diffrn_measurement_method        'ω scans' 
_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        'Bruker XSCANS' 
_computing_cell_refinement        'Bruker XSCANS' 
_computing_data_reduction         'Bruker SHELXTL' 
_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)+(0.0537P)²+23.8827P] 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      1414 
_refine_ls_number_restraints      192 
_refine_ls_R_factor_all           0.1033 
_refine_ls_R_factor_gt            0.0616 
_refine_ls_wR_factor_ref          0.1452 
_refine_ls_wR_factor_gt           0.1293 
_refine_ls_goodness_of_fit_ref    1.025 
_refine_ls_restrained_S_all       1.033 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Tb1 Tb 0.17087(3) 0.20580(3) 0.101958(12) 0.02854(11) Uani 1 1 d D . . 
Tb2 Tb 0.73594(3) 0.67250(3) 0.341660(13) 0.03294(12) Uani 1 1 d . . . 
C9 C -0.1847(8) 0.2614(9) 0.2457(4) 0.037(4) Uani 0.627(8) 1 d PD A 1 
C11 C -0.1489(8) 0.2289(9) 0.1980(4) 0.036(4) Uani 0.627(8) 1 d PD A 1 
C13 C -0.2552(15) 0.1944(11) 0.2713(5) 0.055(4) Uani 0.627(8) 1 d PD A 1 
H13A H -0.2107 0.1191 0.2699 0.082 Uiso 0.627(8) 1 calc PR A 1 
H13B H -0.3250 0.1998 0.2592 0.082 Uiso 0.627(8) 1 calc PR A 1 
H13C H -0.2758 0.2207 0.3015 0.082 Uiso 0.627(8) 1 calc PR A 1 
C14 C -0.2502(11) 0.3789(8) 0.2544(5) 0.050(3) Uani 0.627(8) 1 d PD A 1 
H14A H -0.3251 0.3907 0.2455 0.075 Uiso 0.627(8) 1 calc PR A 1 
H14B H -0.2069 0.4249 0.2380 0.075 Uiso 0.627(8) 1 calc PR A 1 
H14C H -0.2606 0.3966 0.2854 0.075 Uiso 0.627(8) 1 calc PR A 1 
C17 C -0.228(4) 0.2823(15) 0.1680(11) 0.051(5) Uani 0.627(8) 1 d PD A 1 
H17A H -0.2337 0.3597 0.1680 0.076 Uiso 0.627(8) 1 calc PR A 1 
H17B H -0.3042 0.2706 0.1777 0.076 Uiso 0.627(8) 1 calc PR A 1 
H17C H -0.1983 0.2515 0.1387 0.076 Uiso 0.627(8) 1 calc PR A 1 
C18 C -0.1203(10) 0.1080(8) 0.1886(5) 0.044(3) Uani 0.627(8) 1 d PD A 1 
H18A H -0.1908 0.0866 0.1871 0.067 Uiso 0.627(8) 1 calc PR A 1 
H18B H -0.0836 0.0695 0.2117 0.067 Uiso 0.627(8) 1 calc PR A 1 
H18C H -0.0682 0.0901 0.1609 0.067 Uiso 0.627(8) 1 calc PR A 1 
C9' C -0.1722(13) 0.2179(14) 0.2455(6) 0.037(4) Uani 0.373(8) 1 d PD A 2 
C11' C -0.1666(9) 0.2872(13) 0.2060(6) 0.032(6) Uani 0.373(8) 1 d PD A 2 
C13' C -0.273(2) 0.242(2) 0.2823(9) 0.055(4) Uani 0.373(8) 1 d PD A 2 
H13D H -0.2581 0.1903 0.3050 0.082 Uiso 0.373(8) 1 calc PR A 2 
H13E H -0.3422 0.2371 0.2715 0.082 Uiso 0.373(8) 1 calc PR A 2 
H13F H -0.2843 0.3152 0.2941 0.082 Uiso 0.373(8) 1 calc PR A 2 
C14' C -0.1472(17) 0.0988(14) 0.2341(8) 0.050(3) Uani 0.373(8) 1 d PD A 2 
H14D H -0.0666 0.0719 0.2210 0.075 Uiso 0.373(8) 1 calc PR A 2 
H14E H -0.1958 0.0881 0.2136 0.075 Uiso 0.373(8) 1 calc PR A 2 
H14F H -0.1631 0.0596 0.2604 0.075 Uiso 0.373(8) 1 calc PR A 2 
C17' C -0.208(7) 0.263(3) 0.1652(19) 0.051(5) Uani 0.373(8) 1 d PD A 2 
H17D H -0.1851 0.3095 0.1423 0.076 Uiso 0.373(8) 1 calc PR A 2 
H17E H -0.2911 0.2765 0.1708 0.076 Uiso 0.373(8) 1 calc PR A 2 
H17F H -0.1731 0.1875 0.1561 0.076 Uiso 0.373(8) 1 calc PR A 2 
C18' C -0.2262(16) 0.4051(14) 0.2180(8) 0.044(3) Uani 0.373(8) 1 d PD A 2 
H18D H -0.1939 0.4290 0.2415 0.067 Uiso 0.373(8) 1 calc PR A 2 
H18E H -0.3083 0.4130 0.2274 0.067 Uiso 0.373(8) 1 calc PR A 2 
H18F H -0.2148 0.4491 0.1927 0.067 Uiso 0.373(8) 1 calc PR A 2 
C1 C 0.1273(6) 0.2623(6) 0.2284(3) 0.0305(18) Uani 1 1 d . . . 
C3 C 0.2842(6) 0.3189(6) 0.1970(3) 0.0297(17) Uani 1 1 d . . . 
C4 C 0.3440(6) 0.2767(7) 0.2304(3) 0.040(2) Uani 1 1 d . . . 
H4 H 0.4194 0.2832 0.2305 0.048 Uiso 1 1 calc R . . 
C5 C 0.2911(7) 0.2263(7) 0.2626(3) 0.043(2) Uani 1 1 d . . . 
H5 H 0.3310 0.1957 0.2851 0.051 Uiso 1 1 calc R . . 
C6 C 0.1800(6) 0.2185(6) 0.2633(3) 0.0354(19) Uani 1 1 d . . . 
H6 H 0.1417 0.1853 0.2862 0.042 Uiso 1 1 calc R . . 
C7 C 0.0102(6) 0.2570(6) 0.2258(3) 0.0305(18) Uani 1 1 d . A . 
C8 C 0.3351(5) 0.3755(6) 0.1618(3) 0.0282(17) Uani 1 1 d . B . 
C10 C 0.4457(6) 0.4873(6) 0.1257(3) 0.041(2) Uani 1 1 d . B . 
C12 C 0.3815(6) 0.4474(7) 0.0931(3) 0.038(2) Uani 1 1 d . B . 
C15 C 0.5742(6) 0.4684(8) 0.1097(3) 0.051(2) Uani 1 1 d . . . 
H15A H 0.6103 0.4892 0.1327 0.077 Uiso 1 1 calc R . . 
H15B H 0.5868 0.5119 0.0844 0.077 Uiso 1 1 calc R . . 
H15C H 0.6079 0.3920 0.1018 0.077 Uiso 1 1 calc R . . 
C16 C 0.3946(7) 0.6043(7) 0.1418(4) 0.058(3) Uani 1 1 d . . . 
H16A H 0.3126 0.6158 0.1526 0.087 Uiso 1 1 calc R . . 
H16B H 0.4058 0.6524 0.1180 0.087 Uiso 1 1 calc R . . 
H16C H 0.4328 0.6196 0.1652 0.087 Uiso 1 1 calc R . . 
C19 C 0.4550(7) 0.3575(8) 0.0625(3) 0.047(2) Uani 1 1 d . . . 
H19A H 0.4986 0.3011 0.0789 0.071 Uiso 1 1 calc R . . 
H19B H 0.5081 0.3857 0.0415 0.071 Uiso 1 1 calc R . . 
H19C H 0.4061 0.3273 0.0472 0.071 Uiso 1 1 calc R . . 
C20 C 0.3103(8) 0.5354(8) 0.0692(4) 0.065(3) Uani 1 1 d . . . 
H20A H 0.2715 0.5033 0.0500 0.098 Uiso 1 1 calc R . . 
H20B H 0.3601 0.5746 0.0521 0.098 Uiso 1 1 calc R . . 
H20C H 0.2531 0.5853 0.0901 0.098 Uiso 1 1 calc R . . 
C31 C 0.2134(7) -0.0676(7) 0.2002(3) 0.038(2) Uani 1 1 d . B . 
C32 C 0.2555(6) 0.0140(6) 0.1705(2) 0.0293(17) Uani 1 1 d . . . 
C33 C 0.3711(6) 0.0071(6) 0.1613(2) 0.0320(18) Uani 1 1 d . B . 
H33 H 0.4233 -0.0516 0.1717 0.038 Uiso 1 1 calc R . . 
C34 C 0.4131(6) 0.0842(6) 0.1372(2) 0.0319(18) Uani 1 1 d . . . 
C35 C 0.5428(6) 0.0776(7) 0.1332(3) 0.046(2) Uani 1 1 d . B . 
C36 C 1.0279(6) 0.5337(6) 0.2689(2) 0.0312(18) Uani 1 1 d . . . 
C38 C 1.0095(6) 0.4360(7) 0.3298(3) 0.037(2) Uani 1 1 d . . . 
C39 C 1.1212(6) 0.4282(7) 0.3354(3) 0.043(2) Uani 1 1 d . . . 
H39 H 1.1507 0.3929 0.3594 0.052 Uiso 1 1 calc R . . 
C40 C 1.1878(7) 0.4735(8) 0.3048(3) 0.048(2) Uani 1 1 d . . . 
H40 H 1.2652 0.4682 0.3072 0.057 Uiso 1 1 calc R . . 
C41 C 1.1429(6) 0.5267(7) 0.2707(3) 0.039(2) Uani 1 1 d . . . 
H41 H 1.1883 0.5574 0.2493 0.046 Uiso 1 1 calc R . . 
C42 C 0.9750(6) 0.5905(6) 0.2340(3) 0.0320(18) Uani 1 1 d . . . 
C43 C 0.9373(7) 0.3875(7) 0.3616(3) 0.041(2) Uani 1 1 d . . . 
C44 C 0.8399(7) 0.7015(6) 0.1964(3) 0.0363(19) Uani 1 1 d . . . 
C45 C 0.7795(8) 0.3605(9) 0.4107(3) 0.055(3) Uani 1 1 d . . . 
C46 C 0.9510(7) 0.6515(7) 0.1636(2) 0.0375(19) Uani 1 1 d . . . 
C47 C 0.8854(8) 0.2683(8) 0.4154(3) 0.055(3) Uani 1 1 d . . . 
C48 C 0.7276(7) 0.6940(7) 0.1830(3) 0.047(2) Uani 1 1 d . . . 
H48A H 0.7296 0.6182 0.1783 0.070 Uiso 1 1 calc R . . 
H48B H 0.7178 0.7324 0.1562 0.070 Uiso 1 1 calc R . . 
H48C H 0.6634 0.7265 0.2059 0.070 Uiso 1 1 calc R . . 
C49 C 0.8300(8) 0.8174(7) 0.2109(3) 0.046(2) Uani 1 1 d . . . 
H49A H 0.7694 0.8381 0.2362 0.069 Uiso 1 1 calc R . . 
H49B H 0.8112 0.8658 0.1874 0.069 Uiso 1 1 calc R . . 
H49C H 0.9029 0.8223 0.2185 0.069 Uiso 1 1 calc R . . 
C50 C 0.7416(10) 0.4465(10) 0.4471(3) 0.073(3) Uani 1 1 d . . . 
H50A H 0.8062 0.4755 0.4506 0.109 Uiso 1 1 calc R . . 
H50B H 0.7153 0.4146 0.4741 0.109 Uiso 1 1 calc R . . 
H50C H 0.6789 0.5047 0.4398 0.109 Uiso 1 1 calc R . . 
C51 C 0.6744(8) 0.3261(9) 0.4012(3) 0.064(3) Uani 1 1 d . . . 
H51A H 0.6176 0.3893 0.3937 0.096 Uiso 1 1 calc R . . 
H51B H 0.6409 0.2938 0.4269 0.096 Uiso 1 1 calc R . . 
H51C H 0.6978 0.2733 0.3770 0.096 Uiso 1 1 calc R . . 
C52 C 0.9951(8) 0.7327(8) 0.1345(3) 0.053(2) Uani 1 1 d . . . 
H52A H 1.0165 0.7842 0.1522 0.080 Uiso 1 1 calc R . . 
H52B H 0.9351 0.7713 0.1188 0.080 Uiso 1 1 calc R . . 
H52C H 1.0623 0.6949 0.1138 0.080 Uiso 1 1 calc R . . 
C53 C 0.9441(8) 0.5554(8) 0.1372(3) 0.060(3) Uani 1 1 d . . . 
H53A H 1.0216 0.5133 0.1253 0.089 Uiso 1 1 calc R . . 
H53B H 0.9019 0.5809 0.1136 0.089 Uiso 1 1 calc R . . 
H53C H 0.9044 0.5102 0.1559 0.089 Uiso 1 1 calc R . . 
C54 C 0.9125(11) 0.2585(13) 0.4614(4) 0.107(5) Uani 1 1 d . . . 
H54A H 0.9876 0.2082 0.4611 0.161 Uiso 1 1 calc R . . 
H54B H 0.8539 0.2318 0.4801 0.161 Uiso 1 1 calc R . . 
H54C H 0.9132 0.3293 0.4724 0.161 Uiso 1 1 calc R . . 
C55 C 0.8866(10) 0.1607(9) 0.3972(4) 0.080(4) Uani 1 1 d . . . 
H55A H 0.8713 0.1684 0.3675 0.121 Uiso 1 1 calc R . . 
H55B H 0.8275 0.1326 0.4149 0.121 Uiso 1 1 calc R . . 
H55C H 0.9618 0.1107 0.3972 0.121 Uiso 1 1 calc R . . 
C56 C 0.9955(9) 0.6189(11) 0.4383(3) 0.065(3) Uani 1 1 d . . . 
C57 C 0.9518(7) 0.6594(8) 0.3966(3) 0.046(2) Uani 1 1 d . . . 
C58 C 0.9999(8) 0.7314(8) 0.3717(3) 0.051(3) Uani 1 1 d . . . 
H58 H 1.0572 0.7576 0.3817 0.062 Uiso 1 1 calc R . . 
C59 C 0.9675(7) 0.7657(7) 0.3332(3) 0.043(2) Uani 1 1 d . . . 
C60 C 1.0315(8) 0.8394(9) 0.3055(3) 0.056(3) Uani 1 1 d . . . 
C61 C 0.6649(11) 0.9841(10) 0.4292(4) 0.077(4) Uani 1 1 d . . . 
C62 C 0.6432(9) 0.8767(9) 0.4158(3) 0.060(3) Uani 1 1 d . . . 
C63 C 0.5525(10) 0.8435(9) 0.4398(4) 0.080(4) Uani 1 1 d . . . 
H63 H 0.5024 0.8883 0.4626 0.096 Uiso 1 1 calc R . . 
C64 C 0.5363(8) 0.7457(8) 0.4302(3) 0.059(3) Uani 1 1 d . . . 
C65 C 0.4372(12) 0.7080(10) 0.4592(5) 0.085(4) Uani 1 1 d . . . 
C66 C 0.4963(11) 0.9653(9) 0.2852(5) 0.076(3) Uani 1 1 d . . . 
C67 C 0.5326(8) 0.8497(8) 0.2990(3) 0.056(3) Uani 1 1 d . . . 
C68 C 0.4655(9) 0.7823(9) 0.2928(4) 0.075(3) Uani 1 1 d . . . 
H68 H 0.3972 0.8098 0.2813 0.090 Uiso 1 1 calc R . . 
C69 C 0.4963(7) 0.6730(8) 0.3033(3) 0.050(2) Uani 1 1 d . . . 
C70 C 0.4097(9) 0.6108(10) 0.2974(5) 0.079(4) Uani 1 1 d . . . 
C71 C 0.3517(16) 0.4196(16) 0.4222(6) 0.160(7) Uani 1 1 d U . . 
H71A H 0.2770 0.4640 0.4177 0.239 Uiso 1 1 calc R . . 
H71B H 0.4104 0.4582 0.4129 0.239 Uiso 1 1 calc R . . 
H71C H 0.3492 0.4043 0.4530 0.239 Uiso 1 1 calc R . . 
C72 C 0.3834(15) 0.3034(14) 0.3934(6) 0.138(6) Uani 1 1 d U . . 
H72A H 0.3486 0.3104 0.3668 0.166 Uiso 1 1 calc R . . 
H72B H 0.4667 0.2697 0.3864 0.166 Uiso 1 1 calc R . . 
C73 C 0.3213(16) 0.2468(15) 0.4299(6) 0.141(6) Uani 1 1 d U . . 
H73A H 0.2418 0.2896 0.4399 0.169 Uiso 1 1 calc R . . 
H73B H 0.3626 0.2342 0.4548 0.169 Uiso 1 1 calc R . . 
C74 C 0.3237(13) 0.1355(13) 0.4069(5) 0.115(5) Uani 1 1 d U . . 
H74A H 0.2940 0.1511 0.3794 0.138 Uiso 1 1 calc R . . 
H74B H 0.4040 0.0921 0.3998 0.138 Uiso 1 1 calc R . . 
C75 C 0.2529(15) 0.0686(14) 0.4346(6) 0.135(6) Uani 1 1 d U . . 
H75A H 0.1741 0.1129 0.4447 0.162 Uiso 1 1 calc R . . 
H75B H 0.2882 0.0424 0.4602 0.162 Uiso 1 1 calc R . . 
C76 C 0.2508(19) -0.0317(18) 0.4046(7) 0.182(9) Uani 1 1 d U . . 
H76A H 0.3246 -0.0874 0.4000 0.218 Uiso 1 1 calc R . . 
H76B H 0.2281 -0.0089 0.3764 0.218 Uiso 1 1 calc R . . 
C77 C 0.145(2) -0.072(2) 0.4387(8) 0.214(11) Uani 1 1 d U . . 
H77A H 0.1686 -0.1507 0.4416 0.321 Uiso 1 1 calc R . . 
H77B H 0.0738 -0.0530 0.4268 0.321 Uiso 1 1 calc R . . 
H77C H 0.1327 -0.0368 0.4672 0.321 Uiso 1 1 calc R . . 
F13 F 0.1461(5) -0.1126(4) 0.18271(18) 0.0665(17) Uani 1 1 d . . . 
F14 F 0.2970(4) -0.1464(4) 0.21051(19) 0.0613(15) Uani 1 1 d . . . 
F15 F 0.1549(5) -0.0198(4) 0.23708(17) 0.0614(15) Uani 1 1 d . . . 
F16 F 0.6035(4) -0.0134(4) 0.14737(19) 0.0598(15) Uani 1 1 d . . . 
F17 F 0.5885(4) 0.0876(4) 0.09287(19) 0.0599(15) Uani 1 1 d . . . 
F18 F 0.5560(4) 0.1584(5) 0.1565(2) 0.0675(17) Uani 1 1 d . . . 
F19 F 1.0903(5) 0.6483(6) 0.44287(19) 0.086(2) Uani 1 1 d . . . 
F20 F 1.0236(6) 0.5123(6) 0.4382(2) 0.088(2) Uani 1 1 d . . . 
F21 F 0.9173(6) 0.6527(7) 0.47256(19) 0.091(2) Uani 1 1 d . . . 
F22 F 1.1157(6) 0.8596(7) 0.3228(2) 0.105(3) Uani 1 1 d . . . 
F23 F 1.0796(5) 0.7919(4) 0.26746(18) 0.0598(15) Uani 1 1 d . . . 
F24 F 0.9620(5) 0.9310(5) 0.2988(2) 0.088(2) Uani 1 1 d . . . 
F25 F 0.6679(6) 1.0467(5) 0.3944(2) 0.088(2) Uani 1 1 d . . . 
F26 F 0.7643(7) 0.9685(6) 0.4430(2) 0.099(2) Uani 1 1 d . . . 
F27 F 0.5864(9) 1.0396(7) 0.4587(3) 0.156(4) Uani 1 1 d . . . 
F28 F 0.3660(7) 0.6886(7) 0.4350(3) 0.133(4) Uani 1 1 d . . . 
F29 F 0.4766(8) 0.6201(7) 0.4776(4) 0.165(5) Uani 1 1 d . . . 
F30 F 0.3761(6) 0.7819(6) 0.4890(2) 0.092(2) Uani 1 1 d . . . 
F31 F 0.5531(12) 0.9826(7) 0.2495(3) 0.185(6) Uani 1 1 d . . . 
F32 F 0.5007(7) 1.0348(5) 0.3127(2) 0.103(3) Uani 1 1 d . . . 
F33 F 0.3860(9) 0.9941(6) 0.2792(4) 0.162(5) Uani 1 1 d . . . 
F34 F 0.3590(6) 0.6354(7) 0.2643(3) 0.119(3) Uani 1 1 d . . . 
F35 F 0.3248(6) 0.6293(7) 0.3319(3) 0.132(4) Uani 1 1 d . . . 
F36 F 0.4565(5) 0.5065(5) 0.2934(3) 0.093(2) Uani 1 1 d . . . 
N1 N -0.0391(5) 0.2652(5) 0.1908(2) 0.0350(16) Uani 1 1 d D . . 
N2 N 0.3021(5) 0.3967(5) 0.1232(2) 0.0320(15) Uani 1 1 d . . . 
N3 N -0.0688(5) 0.2404(6) 0.2596(2) 0.0401(17) Uani 1 1 d D . . 
N4 N 0.4261(5) 0.4178(5) 0.1631(2) 0.0359(16) Uani 1 1 d . . . 
N5 N 0.8632(5) 0.6347(5) 0.2351(2) 0.0302(15) Uani 1 1 d . . . 
N6 N 0.8232(6) 0.4164(6) 0.3715(2) 0.0376(17) Uani 1 1 d . . . 
N7 N 1.0311(5) 0.6076(5) 0.1945(2) 0.0339(15) Uani 1 1 d . . . 
N8 N 0.9776(6) 0.3059(6) 0.3874(2) 0.0489(19) Uani 1 1 d . . . 
N9 N 0.9623(5) 0.4887(5) 0.2980(2) 0.0323(15) Uani 1 1 d . . . 
N10 N 0.1768(5) 0.3111(5) 0.1958(2) 0.0308(15) Uani 1 1 d . . . 
O1 O 0.0049(4) 0.2827(5) 0.15219(18) 0.0421(14) Uani 1 1 d . A . 
O2 O 0.2199(4) 0.3695(4) 0.10862(17) 0.0311(12) Uani 1 1 d . B . 
O3 O -0.0546(5) 0.2291(6) 0.2988(2) 0.0592(18) Uani 1 1 d . A . 
O4 O 0.4804(5) 0.4140(5) 0.1946(2) 0.0527(17) Uani 1 1 d . B . 
O9 O 0.1755(4) 0.0839(4) 0.15883(16) 0.0302(12) Uani 1 1 d . B . 
O10 O 0.3595(4) 0.1632(4) 0.11937(17) 0.0299(12) Uani 1 1 d . B . 
O11 O 0.7799(4) 0.6354(4) 0.26622(16) 0.0327(12) Uani 1 1 d . . . 
O12 O 0.7536(4) 0.4908(4) 0.35387(18) 0.0376(13) Uani 1 1 d . . . 
O13 O 1.1396(4) 0.5787(5) 0.18217(19) 0.0439(14) Uani 1 1 d . . . 
O14 O 1.0820(6) 0.2535(6) 0.3848(2) 0.069(2) Uani 1 1 d . . . 
O15 O 0.8704(4) 0.6222(5) 0.38934(17) 0.0412(14) Uani 1 1 d . . . 
O16 O 0.8907(4) 0.7450(4) 0.31537(17) 0.0381(14) Uani 1 1 d . . . 
O17 O 0.7188(5) 0.8249(5) 0.3866(2) 0.0490(16) Uani 1 1 d . . . 
O18 O 0.5902(5) 0.6785(5) 0.40136(19) 0.0482(16) Uani 1 1 d . . . 
O19 O 0.6254(5) 0.8281(4) 0.31374(19) 0.0442(14) Uani 1 1 d . . . 
O20 O 0.5815(4) 0.6241(4) 0.31729(19) 0.0413(14) Uani 1 1 d . . . 
C21 C 0.2972(8) 0.2231(7) -0.0456(4) 0.052(2) Uani 0.590(3) 1 d PD B 1 
C22 C 0.2121(6) 0.2553(5) -0.0035(2) 0.033(3) Uani 0.590(3) 1 d PD B 1 
C23 C 0.0983(7) 0.3066(5) -0.0060(4) 0.048(3) Uani 0.590(3) 1 d PD B 1 
H23 H 0.0773 0.3198 -0.0337 0.058 Uiso 0.590(3) 1 calc PR B 1 
C24 C 0.0138(6) 0.3394(5) 0.0306(3) 0.032(2) Uani 0.590(3) 1 d PD B 1 
C25 C -0.1068(7) 0.3943(8) 0.0237(4) 0.043(2) Uani 0.590(3) 1 d PD B 1 
C26 C 0.3399(8) -0.1407(8) 0.0398(3) 0.051(3) Uani 0.590(3) 1 d PD B 1 
C27 C 0.2395(6) -0.0472(6) 0.0567(2) 0.042(3) Uani 0.590(3) 1 d PD B 1 
C28 C 0.1279(6) -0.0524(8) 0.0560(3) 0.052(3) Uani 0.590(3) 1 d PD B 1 
H28 H 0.1175 -0.1167 0.0446 0.062 Uiso 0.590(3) 1 calc PR B 1 
C29 C 0.0306(6) 0.0290(7) 0.0707(3) 0.052(4) Uani 0.590(3) 1 d PD B 1 
C30 C -0.0873(8) 0.0151(8) 0.0685(4) 0.077(4) Uani 0.590(3) 1 d PD B 1 
F1 F 0.3678(7) 0.1314(6) -0.0433(3) 0.070(2) Uani 0.590(3) 1 d PD B 1 
F2 F 0.3589(9) 0.2967(8) -0.0497(4) 0.059(2) Uani 0.590(3) 1 d PD B 1 
F3 F 0.2476(9) 0.2281(9) -0.0777(3) 0.096(3) Uani 0.590(3) 1 d PD B 1 
F4 F -0.1594(10) 0.4696(8) 0.0522(5) 0.083(3) Uani 0.590(3) 1 d PD B 1 
F5 F -0.1036(9) 0.4417(13) -0.0136(4) 0.117(4) Uani 0.590(3) 1 d PD B 1 
F6 F -0.1684(8) 0.3294(8) 0.0230(5) 0.126(5) Uani 0.590(3) 1 d PD B 1 
F7 F 0.3900(10) -0.1856(10) 0.0714(4) 0.074(2) Uani 0.590(3) 1 d PD B 1 
F8 F 0.4163(8) -0.1068(8) 0.0128(3) 0.089(3) Uani 0.590(3) 1 d PD B 1 
F9 F 0.3109(9) -0.2143(7) 0.0196(4) 0.105(4) Uani 0.590(3) 1 d PD B 1 
F10 F -0.1350(11) -0.0072(11) 0.1071(4) 0.111(3) Uani 0.590(3) 1 d PD B 1 
F11 F -0.1531(8) 0.1026(7) 0.0561(4) 0.119(4) Uani 0.590(3) 1 d PD B 1 
F12 F -0.0812(9) -0.0643(8) 0.0418(4) 0.123(4) Uani 0.590(3) 1 d PD B 1 
O5 O 0.2496(11) 0.2339(10) 0.0306(2) 0.028(2) Uani 0.590(3) 1 d PD B 1 
O6 O 0.0324(10) 0.3259(8) 0.0681(4) 0.0382(15) Uani 0.590(3) 1 d PD B 1 
O7 O 0.2627(10) 0.0322(7) 0.0707(4) 0.0325(19) Uani 0.590(3) 1 d PD B 1 
O8 O 0.0367(11) 0.1146(11) 0.0859(4) 0.0517(18) Uani 0.590(3) 1 d PD B 1 
C21' C 0.3033(11) 0.2212(12) -0.0434(5) 0.052(2) Uani 0.410(3) 1 d PD B 2 
C22' C 0.2957(7) 0.1573(8) -0.0029(3) 0.033(3) Uani 0.410(3) 1 d PD B 2 
C23' C 0.3242(7) 0.0467(9) -0.0023(5) 0.048(3) Uani 0.410(3) 1 d PD B 2 
H23' H 0.3503 0.0076 -0.0292 0.058 Uiso 0.410(3) 1 calc PR B 2 
C24' C 0.3168(7) -0.0118(7) 0.0355(4) 0.042(3) Uani 0.410(3) 1 d PD B 2 
C25' C 0.3503(10) -0.1344(9) 0.0327(4) 0.051(3) Uani 0.410(3) 1 d PD B 2 
C26' C -0.1160(10) 0.3987(9) 0.0268(5) 0.043(2) Uani 0.410(3) 1 d PD B 2 
C27' C -0.0507(8) 0.3011(7) 0.0485(4) 0.032(2) Uani 0.410(3) 1 d PD B 2 
C28' C -0.0874(10) 0.2056(8) 0.0477(4) 0.052(3) Uani 0.410(3) 1 d PD B 2 
H28' H -0.1508 0.2062 0.0339 0.062 Uiso 0.410(3) 1 calc PR B 2 
C29' C -0.0359(9) 0.1113(8) 0.0661(4) 0.052(4) Uani 0.410(3) 1 d PD B 2 
C30' C -0.0789(11) 0.0110(9) 0.0644(5) 0.077(4) Uani 0.410(3) 1 d PD B 2 
F1' F 0.1968(10) 0.2627(12) -0.0509(4) 0.096(3) Uani 0.410(3) 1 d PD B 2 
F2' F 0.3542(14) 0.2981(11) -0.0383(6) 0.059(2) Uani 0.410(3) 1 d PD B 2 
F3' F 0.3633(11) 0.1538(11) -0.0765(4) 0.070(2) Uani 0.410(3) 1 d PD B 2 
F4' F 0.3961(14) -0.1709(14) 0.0666(5) 0.074(2) Uani 0.410(3) 1 d PD B 2 
F5' F 0.4253(12) -0.1664(11) -0.0028(5) 0.089(3) Uani 0.410(3) 1 d PD B 2 
F6' F 0.2591(11) -0.1687(9) 0.0316(6) 0.105(4) Uani 0.410(3) 1 d PD B 2 
F7' F -0.1318(16) 0.4860(10) 0.0500(8) 0.083(3) Uani 0.410(3) 1 d PD B 2 
F8' F -0.0562(12) 0.4077(17) -0.0111(6) 0.117(4) Uani 0.410(3) 1 d PD B 2 
F9' F -0.2152(11) 0.3857(12) 0.0212(7) 0.126(5) Uani 0.410(3) 1 d PD B 2 
F10' F -0.1280(16) -0.0057(15) 0.1038(5) 0.111(3) Uani 0.410(3) 1 d PD B 2 
F11' F 0.0047(11) -0.0724(8) 0.0508(6) 0.123(4) Uani 0.410(3) 1 d PD B 2 
F12' F -0.1559(12) 0.0255(12) 0.0389(6) 0.119(4) Uani 0.410(3) 1 d PD B 2 
O5' O 0.2616(14) 0.2112(17) 0.0308(3) 0.028(2) Uani 0.410(3) 1 d PD B 2 
O7' O 0.0313(13) 0.3175(13) 0.0651(6) 0.0382(15) Uani 0.410(3) 1 d PD B 2 
O6' O 0.2828(14) 0.0369(11) 0.0712(6) 0.0325(19) Uani 0.410(3) 1 d PD B 2 
O8' O 0.0461(14) 0.1071(16) 0.0843(6) 0.0517(18) Uani 0.410(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 
Tb1 O5' 2.333(9) . ? 
Tb1 O5 2.349(7) . ? 
Tb1 O2 2.353(4) . ? 
Tb1 O1 2.354(6) . ? 
Tb1 O8' 2.355(9) . ? 
Tb1 O9 2.360(5) . ? 
Tb1 O6' 2.369(9) . ? 
Tb1 O7 2.369(7) . ? 
Tb1 O8 2.369(7) . ? 
Tb1 O6 2.369(7) . ? 
Tb1 O7' 2.386(9) . ? 
Tb1 O10 2.390(4) . ? 
Tb2 O12 2.324(5) . ? 
Tb2 O16 2.349(4) . ? 
Tb2 O18 2.351(5) . ? 
Tb2 O19 2.361(6) . ? 
Tb2 O11 2.365(5) . ? 
Tb2 O15 2.372(5) . ? 
Tb2 O17 2.373(6) . ? 
Tb2 O20 2.377(5) . ? 
C9 C13 1.506(9) . ? 
C9 N3 1.511(9) . ? 
C9 C11 1.521(9) . ? 
C9 C14 1.522(9) . ? 
C11 C17 1.500(9) . ? 
C11 N1 1.517(8) . ? 
C11 C18 1.525(9) . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C9' N3 1.504(10) . ? 
C9' C13' 1.515(10) . ? 
C9' C14' 1.517(10) . ? 
C9' C11' 1.521(10) . ? 
C11' N1 1.511(9) . ? 
C11' C17' 1.513(10) . ? 
C11' C18' 1.526(10) . ? 
C13' H13D 0.9800 . ? 
C13' H13E 0.9800 . ? 
C13' H13F 0.9800 . ? 
C14' H14D 0.9800 . ? 
C14' H14E 0.9800 . ? 
C14' H14F 0.9800 . ? 
C17' H17D 0.9800 . ? 
C17' H17E 0.9800 . ? 
C17' H17F 0.9800 . ? 
C18' H18D 0.9800 . ? 
C18' H18E 0.9800 . ? 
C18' H18F 0.9800 . ? 
C1 N10 1.334(9) . ? 
C1 C6 1.403(11) . ? 
C1 C7 1.471(9) . ? 
C3 N10 1.352(8) . ? 
C3 C4 1.402(11) . ? 
C3 C8 1.459(10) . ? 
C4 C5 1.357(11) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.388(10) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 N1 1.330(9) . ? 
C7 N3 1.366(9) . ? 
C8 N2 1.340(9) . ? 
C8 N4 1.367(8) . ? 
C10 N4 1.492(10) . ? 
C10 C15 1.529(10) . ? 
C10 C16 1.531(12) . ? 
C10 C12 1.553(11) . ? 
C12 N2 1.508(9) . ? 
C12 C19 1.509(12) . ? 
C12 C20 1.516(12) . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C31 F13 1.310(8) . ? 
C31 F15 1.321(10) . ? 
C31 F14 1.324(9) . ? 
C31 C32 1.527(11) . ? 
C32 O9 1.251(8) . ? 
C32 C33 1.378(10) . ? 
C33 C34 1.392(10) . ? 
C33 H33 0.9500 . ? 
C34 O10 1.242(9) . ? 
C34 C35 1.555(10) . ? 
C35 F17 1.316(10) . ? 
C35 F16 1.332(9) . ? 
C35 F18 1.335(10) . ? 
C36 N9 1.342(9) . ? 
C36 C41 1.400(10) . ? 
C36 C42 1.458(11) . ? 
C38 N9 1.328(10) . ? 
C38 C39 1.388(10) . ? 
C38 C43 1.463(11) . ? 
C39 C40 1.377(11) . ? 
C39 H39 0.9500 . ? 
C40 C41 1.378(12) . ? 
C40 H40 0.9500 . ? 
C41 H41 0.9500 . ? 
C42 N5 1.338(9) . ? 
C42 N7 1.360(9) . ? 
C43 N6 1.335(10) . ? 
C43 N8 1.360(11) . ? 
C44 N5 1.504(10) . ? 
C44 C48 1.531(10) . ? 
C44 C49 1.532(11) . ? 
C44 C46 1.559(11) . ? 
C45 N6 1.508(10) . ? 
C45 C50 1.526(14) . ? 
C45 C51 1.537(11) . ? 
C45 C47 1.544(14) . ? 
C46 N7 1.498(10) . ? 
C46 C53 1.522(11) . ? 
C46 C52 1.523(11) . ? 
C47 N8 1.492(11) . ? 
C47 C55 1.499(14) . ? 
C47 C54 1.530(14) . ? 
C48 H48A 0.9800 . ? 
C48 H48B 0.9800 . ? 
C48 H48C 0.9800 . ? 
C49 H49A 0.9800 . ? 
C49 H49B 0.9800 . ? 
C49 H49C 0.9800 . ? 
C50 H50A 0.9800 . ? 
C50 H50B 0.9800 . ? 
C50 H50C 0.9800 . ? 
C51 H51A 0.9800 . ? 
C51 H51B 0.9800 . ? 
C51 H51C 0.9800 . ? 
C52 H52A 0.9800 . ? 
C52 H52B 0.9800 . ? 
C52 H52C 0.9800 . ? 
C53 H53A 0.9800 . ? 
C53 H53B 0.9800 . ? 
C53 H53C 0.9800 . ? 
C54 H54A 0.9800 . ? 
C54 H54B 0.9800 . ? 
C54 H54C 0.9800 . ? 
C55 H55A 0.9800 . ? 
C55 H55B 0.9800 . ? 
C55 H55C 0.9800 . ? 
C56 F21 1.311(12) . ? 
C56 F20 1.325(13) . ? 
C56 F19 1.341(10) . ? 
C56 C57 1.532(13) . ? 
C57 O15 1.265(9) . ? 
C57 C58 1.387(12) . ? 
C58 C59 1.367(12) . ? 
C58 H58 0.9500 . ? 
C59 O16 1.256(9) . ? 
C59 C60 1.549(12) . ? 
C60 F24 1.304(12) . ? 
C60 F23 1.321(11) . ? 
C60 F22 1.325(10) . ? 
C61 F27 1.289(13) . ? 
C61 F26 1.326(14) . ? 
C61 F25 1.351(13) . ? 
C61 C62 1.546(13) . ? 
C62 O17 1.248(11) . ? 
C62 C63 1.395(13) . ? 
C63 C64 1.367(13) . ? 
C63 H63 0.9500 . ? 
C64 O18 1.236(10) . ? 
C64 C65 1.569(13) . ? 
C65 F29 1.281(16) . ? 
C65 F28 1.317(17) . ? 
C65 F30 1.328(13) . ? 
C66 F31 1.266(15) . ? 
C66 F32 1.268(12) . ? 
C66 F33 1.352(14) . ? 
C66 C67 1.519(15) . ? 
C67 O19 1.262(10) . ? 
C67 C68 1.374(13) . ? 
C68 C69 1.409(14) . ? 
C68 H68 0.9500 . ? 
C69 O20 1.219(10) . ? 
C69 C70 1.519(12) . ? 
C70 F34 1.291(14) . ? 
C70 F36 1.314(13) . ? 
C70 F35 1.347(14) . ? 
C71 C72 1.68(2) . ? 
C71 H71A 0.9800 . ? 
C71 H71B 0.9800 . ? 
C71 H71C 0.9800 . ? 
C72 C73 1.55(2) . ? 
C72 H72A 0.9900 . ? 
C72 H72B 0.9900 . ? 
C73 C74 1.60(2) . ? 
C73 H73A 0.9900 . ? 
C73 H73B 0.9900 . ? 
C74 C75 1.54(2) . ? 
C74 H74A 0.9900 . ? 
C74 H74B 0.9900 . ? 
C75 C76 1.61(2) . ? 
C75 H75A 0.9900 . ? 
C75 H75B 0.9900 . ? 
C76 C77 1.73(3) . ? 
C76 H76A 0.9900 . ? 
C76 H76B 0.9900 . ? 
C77 H77A 0.9800 . ? 
C77 H77B 0.9800 . ? 
C77 H77C 0.9800 . ? 
N1 O1 1.284(8) . ? 
N2 O2 1.299(6) . ? 
N3 O3 1.272(8) . ? 
N4 O4 1.274(8) . ? 
N5 O11 1.288(7) . ? 
N6 O12 1.295(8) . ? 
N7 O13 1.279(8) . ? 
N8 O14 1.274(9) . ? 
C21 F3 1.255(15) . ? 
C21 F1 1.282(9) . ? 
C21 F2 1.347(6) . ? 
C21 C22 1.530(9) . ? 
C22 O5 1.233(9) . ? 
C22 C23 1.397(8) . ? 
C23 C24 1.400(8) . ? 
C23 H23 0.9500 . ? 
C24 O6 1.239(9) . ? 
C24 C25 1.516(8) . ? 
C25 F6 1.263(8) . ? 
C25 F4 1.288(8) . ? 
C25 F5 1.313(9) . ? 
C26 F9 1.297(9) . ? 
C26 F7 1.305(8) . ? 
C26 F8 1.312(8) . ? 
C26 C27 1.511(8) . ? 
C27 O7 1.231(9) . ? 
C27 C28 1.390(8) . ? 
C28 C29 1.386(8) . ? 
C28 H28 0.9500 . ? 
C29 O8 1.228(9) . ? 
C29 C30 1.513(8) . ? 
C30 F11 1.303(9) . ? 
C30 F12 1.308(9) . ? 
C30 F10 1.317(9) . ? 
C21' F2' 1.320(7) . ? 
C21' F1' 1.337(9) . ? 
C21' F3' 1.35(2) . ? 
C21' C22' 1.508(9) . ? 
C22' O5' 1.222(10) . ? 
C22' C23' 1.376(9) . ? 
C23' C24' 1.399(9) . ? 
C23' H23' 0.9500 . ? 
C24' O6' 1.246(10) . ? 
C24' C25' 1.524(8) . ? 
C25' F6' 1.308(9) . ? 
C25' F4' 1.312(9) . ? 
C25' F5' 1.315(10) . ? 
C26' F7' 1.300(10) . ? 
C26' F9' 1.308(9) . ? 
C26' F8' 1.310(9) . ? 
C26' C27' 1.525(8) . ? 
C27' O7' 1.270(10) . ? 
C27' C28' 1.413(9) . ? 
C28' C29' 1.384(9) . ? 
C28' H28' 0.9500 . ? 
C29' O8' 1.226(10) . ? 
C29' C30' 1.517(8) . ? 
C30' F11' 1.298(9) . ? 
C30' F12' 1.314(10) . ? 
C30' F10' 1.322(10) . ? 
  
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 O5 7.1(8) . . ? 
O5' Tb1 O2 82.5(5) . . ? 
O5 Tb1 O2 77.4(3) . . ? 
O5' Tb1 O1 144.1(5) . . ? 
O5 Tb1 O1 137.7(4) . . ? 
O2 Tb1 O1 86.14(18) . . ? 
O5' Tb1 O8' 94.7(6) . . ? 
O5 Tb1 O8' 96.6(5) . . ? 
O2 Tb1 O8' 151.1(5) . . ? 
O1 Tb1 O8' 79.5(5) . . ? 
O5' Tb1 O9 138.6(6) . . ? 
O5 Tb1 O9 145.6(3) . . ? 
O2 Tb1 O9 121.29(17) . . ? 
O1 Tb1 O9 75.61(18) . . ? 
O8' Tb1 O9 79.3(5) . . ? 
O5' Tb1 O6' 65.4(8) . . ? 
O5 Tb1 O6' 72.5(6) . . ? 
O2 Tb1 O6' 130.5(5) . . ? 
O1 Tb1 O6' 141.2(5) . . ? 
O8' Tb1 O6' 71.8(7) . . ? 
O9 Tb1 O6' 73.9(5) . . ? 
O5' Tb1 O7 67.3(6) . . ? 
O5 Tb1 O7 74.3(5) . . ? 
O2 Tb1 O7 136.6(3) . . ? 
O1 Tb1 O7 136.2(3) . . ? 
O8' Tb1 O7 65.2(6) . . ? 
O9 Tb1 O7 73.1(3) . . ? 
O6' Tb1 O7 6.6(7) . . ? 
O5' Tb1 O8 96.2(5) . . ? 
O5 Tb1 O8 97.9(4) . . ? 
O2 Tb1 O8 148.5(4) . . ? 
O1 Tb1 O8 76.6(4) . . ? 
O8' Tb1 O8 3.2(9) . . ? 
O9 Tb1 O8 79.9(3) . . ? 
O6' Tb1 O8 75.0(6) . . ? 
O7 Tb1 O8 68.4(5) . . ? 
O5' Tb1 O6 75.4(6) . . ? 
O5 Tb1 O6 69.6(5) . . ? 
O2 Tb1 O6 78.2(3) . . ? 
O1 Tb1 O6 68.9(4) . . ? 
O8' Tb1 O6 73.3(6) . . ? 
O9 Tb1 O6 138.2(4) . . ? 
O6' Tb1 O6 124.0(5) . . ? 
O7 Tb1 O6 120.1(5) . . ? 
O8 Tb1 O6 71.1(4) . . ? 
O5' Tb1 O7' 73.9(7) . . ? 
O5 Tb1 O7' 68.4(6) . . ? 
O2 Tb1 O7' 81.3(4) . . ? 
O1 Tb1 O7' 70.7(5) . . ? 
O8' Tb1 O7' 70.4(7) . . ? 
O9 Tb1 O7' 137.9(5) . . ? 
O6' Tb1 O7' 120.6(7) . . ? 
O7 Tb1 O7' 116.6(5) . . ? 
O8 Tb1 O7' 68.3(5) . . ? 
O6 Tb1 O7' 3.6(7) . . ? 
O5' Tb1 O10 85.3(5) . . ? 
O5 Tb1 O10 88.6(3) . . ? 
O2 Tb1 O10 72.83(16) . . ? 
O1 Tb1 O10 123.41(18) . . ? 
O8' Tb1 O10 135.8(5) . . ? 
O9 Tb1 O10 72.48(16) . . ? 
O6' Tb1 O10 68.2(4) . . ? 
O7 Tb1 O10 74.3(3) . . ? 
O8 Tb1 O10 138.6(4) . . ? 
O6 Tb1 O10 147.0(3) . . ? 
O7' Tb1 O10 148.6(4) . . ? 
O12 Tb2 O16 123.93(19) . . ? 
O12 Tb2 O18 78.09(19) . . ? 
O16 Tb2 O18 142.79(18) . . ? 
O12 Tb2 O19 144.52(18) . . ? 
O16 Tb2 O19 84.38(19) . . ? 
O18 Tb2 O19 91.3(2) . . ? 
O12 Tb2 O11 90.15(18) . . ? 
O16 Tb2 O11 73.39(16) . . ? 
O18 Tb2 O11 141.44(18) . . ? 
O19 Tb2 O11 77.21(19) . . ? 
O12 Tb2 O15 73.81(19) . . ? 
O16 Tb2 O15 72.91(18) . . ? 
O18 Tb2 O15 88.0(2) . . ? 
O19 Tb2 O15 140.29(18) . . ? 
O11 Tb2 O15 124.05(18) . . ? 
O12 Tb2 O17 134.2(2) . . ? 
O16 Tb2 O17 72.95(18) . . ? 
O18 Tb2 O17 70.86(18) . . ? 
O19 Tb2 O17 70.1(2) . . ? 
O11 Tb2 O17 134.66(19) . . ? 
O15 Tb2 O17 72.3(2) . . ? 
O12 Tb2 O20 71.88(19) . . ? 
O16 Tb2 O20 140.03(19) . . ? 
O18 Tb2 O20 71.5(2) . . ? 
O19 Tb2 O20 72.64(19) . . ? 
O11 Tb2 O20 69.93(17) . . ? 
O15 Tb2 O20 142.88(18) . . ? 
O17 Tb2 O20 125.3(2) . . ? 
C13 C9 N3 110.0(10) . . ? 
C13 C9 C11 114.3(10) . . ? 
N3 C9 C11 100.5(8) . . ? 
C13 C9 C14 107.3(7) . . ? 
N3 C9 C14 110.7(8) . . ? 
C11 C9 C14 114.0(11) . . ? 
C17 C11 N1 112(2) . . ? 
C17 C11 C9 117.3(16) . . ? 
N1 C11 C9 97.1(7) . . ? 
C17 C11 C18 107.2(8) . . ? 
N1 C11 C18 109.1(8) . . ? 
C9 C11 C18 114.3(10) . . ? 
N3 C9' C13' 110.6(18) . . ? 
N3 C9' C14' 109.1(13) . . ? 
C13' C9' C14' 106.5(9) . . ? 
N3 C9' C11' 94.1(11) . . ? 
C13' C9' C11' 122.5(18) . . ? 
C14' C9' C11' 113.1(17) . . ? 
N1 C11' C17' 102(4) . . ? 
N1 C11' C9' 101.8(11) . . ? 
C17' C11' C9' 122(3) . . ? 
N1 C11' C18' 114.2(13) . . ? 
C17' C11' C18' 105.6(9) . . ? 
C9' C11' C18' 111.0(16) . . ? 
C9' C13' H13D 109.5 . . ? 
C9' C13' H13E 109.5 . . ? 
H13D C13' H13E 109.5 . . ? 
C9' C13' H13F 109.5 . . ? 
H13D C13' H13F 109.5 . . ? 
H13E C13' H13F 109.5 . . ? 
C9' C14' H14D 109.5 . . ? 
C9' C14' H14E 109.5 . . ? 
H14D C14' H14E 109.5 . . ? 
C9' C14' H14F 109.5 . . ? 
H14D C14' H14F 109.5 . . ? 
H14E C14' H14F 109.5 . . ? 
C11' C17' H17D 109.5 . . ? 
C11' C17' H17E 109.5 . . ? 
H17D C17' H17E 109.5 . . ? 
C11' C17' H17F 109.5 . . ? 
H17D C17' H17F 109.5 . . ? 
H17E C17' H17F 109.5 . . ? 
C11' C18' H18D 109.5 . . ? 
C11' C18' H18E 109.5 . . ? 
H18D C18' H18E 109.5 . . ? 
C11' C18' H18F 109.5 . . ? 
H18D C18' H18F 109.5 . . ? 
H18E C18' H18F 109.5 . . ? 
N10 C1 C6 124.1(6) . . ? 
N10 C1 C7 115.3(7) . . ? 
C6 C1 C7 120.7(7) . . ? 
N10 C3 C4 122.5(7) . . ? 
N10 C3 C8 116.3(6) . . ? 
C4 C3 C8 121.1(6) . . ? 
C5 C4 C3 118.2(7) . . ? 
C5 C4 H4 120.9 . . ? 
C3 C4 H4 120.9 . . ? 
C4 C5 C6 121.3(8) . . ? 
C4 C5 H5 119.3 . . ? 
C6 C5 H5 119.3 . . ? 
C5 C6 C1 116.4(7) . . ? 
C5 C6 H6 121.8 . . ? 
C1 C6 H6 121.8 . . ? 
N1 C7 N3 106.7(6) . . ? 
N1 C7 C1 127.5(7) . . ? 
N3 C7 C1 125.8(7) . . ? 
N2 C8 N4 108.0(6) . . ? 
N2 C8 C3 127.4(6) . . ? 
N4 C8 C3 124.6(7) . . ? 
N4 C10 C15 109.6(7) . . ? 
N4 C10 C16 107.2(7) . . ? 
C15 C10 C16 109.6(6) . . ? 
N4 C10 C12 101.2(5) . . ? 
C15 C10 C12 113.8(7) . . ? 
C16 C10 C12 114.8(7) . . ? 
N2 C12 C19 105.3(6) . . ? 
N2 C12 C20 108.7(6) . . ? 
C19 C12 C20 111.3(8) . . ? 
N2 C12 C10 100.7(6) . . ? 
C19 C12 C10 114.5(6) . . ? 
C20 C12 C10 115.1(7) . . ? 
C10 C15 H15A 109.5 . . ? 
C10 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C10 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 . . ? 
C12 C19 H19A 109.5 . . ? 
C12 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C12 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C12 C20 H20A 109.5 . . ? 
C12 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C12 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
F13 C31 F15 107.8(7) . . ? 
F13 C31 F14 107.0(7) . . ? 
F15 C31 F14 106.2(7) . . ? 
F13 C31 C32 111.7(7) . . ? 
F15 C31 C32 110.2(6) . . ? 
F14 C31 C32 113.6(6) . . ? 
O9 C32 C33 127.9(7) . . ? 
O9 C32 C31 112.7(6) . . ? 
C33 C32 C31 119.3(7) . . ? 
C32 C33 C34 121.5(7) . . ? 
C32 C33 H33 119.2 . . ? 
C34 C33 H33 119.2 . . ? 
O10 C34 C33 128.6(7) . . ? 
O10 C34 C35 113.5(6) . . ? 
C33 C34 C35 117.8(7) . . ? 
F17 C35 F16 107.8(7) . . ? 
F17 C35 F18 107.4(7) . . ? 
F16 C35 F18 107.1(7) . . ? 
F17 C35 C34 111.0(7) . . ? 
F16 C35 C34 113.9(7) . . ? 
F18 C35 C34 109.3(7) . . ? 
N9 C36 C41 122.7(7) . . ? 
N9 C36 C42 117.1(6) . . ? 
C41 C36 C42 120.2(7) . . ? 
N9 C38 C39 123.7(7) . . ? 
N9 C38 C43 117.6(6) . . ? 
C39 C38 C43 118.7(8) . . ? 
C40 C39 C38 117.6(8) . . ? 
C40 C39 H39 121.2 . . ? 
C38 C39 H39 121.2 . . ? 
C39 C40 C41 120.5(7) . . ? 
C39 C40 H40 119.8 . . ? 
C41 C40 H40 119.8 . . ? 
C40 C41 C36 117.6(7) . . ? 
C40 C41 H41 121.2 . . ? 
C36 C41 H41 121.2 . . ? 
N5 C42 N7 107.9(7) . . ? 
N5 C42 C36 126.3(7) . . ? 
N7 C42 C36 125.8(7) . . ? 
N6 C43 N8 108.3(7) . . ? 
N6 C43 C38 127.2(8) . . ? 
N8 C43 C38 124.5(7) . . ? 
N5 C44 C48 110.9(6) . . ? 
N5 C44 C49 105.4(6) . . ? 
C48 C44 C49 109.8(7) . . ? 
N5 C44 C46 100.6(6) . . ? 
C48 C44 C46 115.9(6) . . ? 
C49 C44 C46 113.5(6) . . ? 
N6 C45 C50 105.1(7) . . ? 
N6 C45 C51 107.6(7) . . ? 
C50 C45 C51 109.2(8) . . ? 
N6 C45 C47 102.3(7) . . ? 
C50 C45 C47 115.5(8) . . ? 
C51 C45 C47 116.0(8) . . ? 
N7 C46 C53 106.4(7) . . ? 
N7 C46 C52 110.6(6) . . ? 
C53 C46 C52 111.1(7) . . ? 
N7 C46 C44 99.7(6) . . ? 
C53 C46 C44 113.9(6) . . ? 
C52 C46 C44 114.3(7) . . ? 
N8 C47 C55 106.8(8) . . ? 
N8 C47 C54 108.3(8) . . ? 
C55 C47 C54 110.8(10) . . ? 
N8 C47 C45 100.9(7) . . ? 
C55 C47 C45 115.4(8) . . ? 
C54 C47 C45 113.7(10) . . ? 
C44 C48 H48A 109.5 . . ? 
C44 C48 H48B 109.5 . . ? 
H48A C48 H48B 109.5 . . ? 
C44 C48 H48C 109.5 . . ? 
H48A C48 H48C 109.5 . . ? 
H48B C48 H48C 109.5 . . ? 
C44 C49 H49A 109.5 . . ? 
C44 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
C44 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
C45 C50 H50A 109.5 . . ? 
C45 C50 H50B 109.5 . . ? 
H50A C50 H50B 109.5 . . ? 
C45 C50 H50C 109.5 . . ? 
H50A C50 H50C 109.5 . . ? 
H50B C50 H50C 109.5 . . ? 
C45 C51 H51A 109.5 . . ? 
C45 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
C45 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
C46 C52 H52A 109.5 . . ? 
C46 C52 H52B 109.5 . . ? 
H52A C52 H52B 109.5 . . ? 
C46 C52 H52C 109.5 . . ? 
H52A C52 H52C 109.5 . . ? 
H52B C52 H52C 109.5 . . ? 
C46 C53 H53A 109.5 . . ? 
C46 C53 H53B 109.5 . . ? 
H53A C53 H53B 109.5 . . ? 
C46 C53 H53C 109.5 . . ? 
H53A C53 H53C 109.5 . . ? 
H53B C53 H53C 109.5 . . ? 
C47 C54 H54A 109.5 . . ? 
C47 C54 H54B 109.5 . . ? 
H54A C54 H54B 109.5 . . ? 
C47 C54 H54C 109.5 . . ? 
H54A C54 H54C 109.5 . . ? 
H54B C54 H54C 109.5 . . ? 
C47 C55 H55A 109.5 . . ? 
C47 C55 H55B 109.5 . . ? 
H55A C55 H55B 109.5 . . ? 
C47 C55 H55C 109.5 . . ? 
H55A C55 H55C 109.5 . . ? 
H55B C55 H55C 109.5 . . ? 
F21 C56 F20 107.0(9) . . ? 
F21 C56 F19 108.9(8) . . ? 
F20 C56 F19 105.9(10) . . ? 
F21 C56 C57 111.7(10) . . ? 
F20 C56 C57 110.7(8) . . ? 
F19 C56 C57 112.3(8) . . ? 
O15 C57 C58 126.9(8) . . ? 
O15 C57 C56 113.0(8) . . ? 
C58 C57 C56 120.1(7) . . ? 
C59 C58 C57 122.1(7) . . ? 
C59 C58 H58 118.9 . . ? 
C57 C58 H58 118.9 . . ? 
O16 C59 C58 128.9(7) . . ? 
O16 C59 C60 112.0(8) . . ? 
C58 C59 C60 119.1(7) . . ? 
F24 C60 F23 107.8(9) . . ? 
F24 C60 F22 108.2(9) . . ? 
F23 C60 F22 105.9(8) . . ? 
F24 C60 C59 111.5(8) . . ? 
F23 C60 C59 109.8(7) . . ? 
F22 C60 C59 113.3(8) . . ? 
F27 C61 F26 107.8(11) . . ? 
F27 C61 F25 106.1(12) . . ? 
F26 C61 F25 108.0(9) . . ? 
F27 C61 C62 114.3(9) . . ? 
F26 C61 C62 111.6(11) . . ? 
F25 C61 C62 108.7(9) . . ? 
O17 C62 C63 127.7(9) . . ? 
O17 C62 C61 113.5(8) . . ? 
C63 C62 C61 118.4(10) . . ? 
C64 C63 C62 119.3(9) . . ? 
C64 C63 H63 120.4 . . ? 
C62 C63 H63 120.4 . . ? 
O18 C64 C63 129.4(8) . . ? 
O18 C64 C65 112.5(8) . . ? 
C63 C64 C65 118.1(9) . . ? 
F29 C65 F28 107.0(11) . . ? 
F29 C65 F30 109.4(12) . . ? 
F28 C65 F30 106.9(11) . . ? 
F29 C65 C64 110.9(11) . . ? 
F28 C65 C64 109.8(11) . . ? 
F30 C65 C64 112.6(9) . . ? 
F31 C66 F32 107.8(12) . . ? 
F31 C66 F33 104.8(12) . . ? 
F32 C66 F33 103.6(11) . . ? 
F31 C66 C67 113.2(11) . . ? 
F32 C66 C67 114.1(10) . . ? 
F33 C66 C67 112.5(10) . . ? 
O19 C67 C68 128.6(10) . . ? 
O19 C67 C66 113.5(9) . . ? 
C68 C67 C66 117.9(9) . . ? 
C67 C68 C69 121.1(9) . . ? 
C67 C68 H68 119.5 . . ? 
C69 C68 H68 119.5 . . ? 
O20 C69 C68 128.1(8) . . ? 
O20 C69 C70 117.1(9) . . ? 
C68 C69 C70 114.7(9) . . ? 
F34 C70 F36 105.8(10) . . ? 
F34 C70 F35 105.1(9) . . ? 
F36 C70 F35 108.2(11) . . ? 
F34 C70 C69 115.7(11) . . ? 
F36 C70 C69 111.7(8) . . ? 
F35 C70 C69 109.8(9) . . ? 
C72 C71 H71A 109.5 . . ? 
C72 C71 H71B 109.5 . . ? 
H71A C71 H71B 109.5 . . ? 
C72 C71 H71C 109.5 . . ? 
H71A C71 H71C 109.5 . . ? 
H71B C71 H71C 109.5 . . ? 
C73 C72 C71 93.3(14) . . ? 
C73 C72 H72A 113.1 . . ? 
C71 C72 H72A 113.1 . . ? 
C73 C72 H72B 113.1 . . ? 
C71 C72 H72B 113.1 . . ? 
H72A C72 H72B 110.4 . . ? 
C72 C73 C74 102.8(14) . . ? 
C72 C73 H73A 111.2 . . ? 
C74 C73 H73A 111.2 . . ? 
C72 C73 H73B 111.2 . . ? 
C74 C73 H73B 111.2 . . ? 
H73A C73 H73B 109.1 . . ? 
C75 C74 C73 113.7(14) . . ? 
C75 C74 H74A 108.8 . . ? 
C73 C74 H74A 108.8 . . ? 
C75 C74 H74B 108.8 . . ? 
C73 C74 H74B 108.8 . . ? 
H74A C74 H74B 107.7 . . ? 
C74 C75 C76 107.2(15) . . ? 
C74 C75 H75A 110.3 . . ? 
C76 C75 H75A 110.3 . . ? 
C74 C75 H75B 110.3 . . ? 
C76 C75 H75B 110.3 . . ? 
H75A C75 H75B 108.5 . . ? 
C75 C76 C77 96.6(16) . . ? 
C75 C76 H76A 112.4 . . ? 
C77 C76 H76A 112.4 . . ? 
C75 C76 H76B 112.4 . . ? 
C77 C76 H76B 112.4 . . ? 
H76A C76 H76B 110.0 . . ? 
C76 C77 H77A 109.5 . . ? 
C76 C77 H77B 109.5 . . ? 
H77A C77 H77B 109.5 . . ? 
C76 C77 H77C 109.5 . . ? 
H77A C77 H77C 109.5 . . ? 
H77B C77 H77C 109.5 . . ? 
O1 N1 C7 127.0(5) . . ? 
O1 N1 C11' 122.9(9) . . ? 
C7 N1 C11' 107.3(9) . . ? 
O1 N1 C11 119.2(7) . . ? 
C7 N1 C11 112.7(7) . . ? 
C11' N1 C11 29.0(7) . . ? 
O2 N2 C8 127.9(6) . . ? 
O2 N2 C12 118.9(6) . . ? 
C8 N2 C12 112.8(5) . . ? 
O3 N3 C7 125.9(6) . . ? 
O3 N3 C9' 120.2(9) . . ? 
C7 N3 C9' 113.2(9) . . ? 
O3 N3 C9 123.2(7) . . ? 
C7 N3 C9 109.6(7) . . ? 
C9' N3 C9 20.7(8) . . ? 
O4 N4 C8 126.3(7) . . ? 
O4 N4 C10 120.8(5) . . ? 
C8 N4 C10 112.2(6) . . ? 
O11 N5 C42 128.2(7) . . ? 
O11 N5 C44 119.1(6) . . ? 
C42 N5 C44 112.3(6) . . ? 
O12 N6 C43 126.9(7) . . ? 
O12 N6 C45 120.5(7) . . ? 
C43 N6 C45 112.3(8) . . ? 
O13 N7 C42 125.4(7) . . ? 
O13 N7 C46 121.6(6) . . ? 
C42 N7 C46 112.4(6) . . ? 
O14 N8 C43 125.5(7) . . ? 
O14 N8 C47 120.3(8) . . ? 
C43 N8 C47 113.5(7) . . ? 
C38 N9 C36 117.9(6) . . ? 
C1 N10 C3 117.4(6) . . ? 
N1 O1 Tb1 137.4(5) . . ? 
N2 O2 Tb1 134.1(4) . . ? 
C32 O9 Tb1 132.1(5) . . ? 
C34 O10 Tb1 131.1(4) . . ? 
N5 O11 Tb2 137.8(4) . . ? 
N6 O12 Tb2 134.9(4) . . ? 
C57 O15 Tb2 132.6(6) . . ? 
C59 O16 Tb2 132.1(5) . . ? 
C62 O17 Tb2 134.5(5) . . ? 
C64 O18 Tb2 135.7(5) . . ? 
C67 O19 Tb2 134.3(6) . . ? 
C69 O20 Tb2 135.0(5) . . ? 
F3 C21 F1 112.5(7) . . ? 
F3 C21 F2 108.3(7) . . ? 
F1 C21 F2 106.7(7) . . ? 
F3 C21 C22 111.9(8) . . ? 
F1 C21 C22 111.9(9) . . ? 
F2 C21 C22 105.1(7) . . ? 
O5 C22 C23 124.5(9) . . ? 
O5 C22 C21 117.0(8) . . ? 
C23 C22 C21 118.5(8) . . ? 
C22 C23 C24 123.0(9) . . ? 
C22 C23 H23 118.5 . . ? 
C24 C23 H23 118.5 . . ? 
O6 C24 C23 123.5(9) . . ? 
O6 C24 C25 118.4(8) . . ? 
C23 C24 C25 118.2(7) . . ? 
F6 C25 F4 108.3(6) . . ? 
F6 C25 F5 106.7(7) . . ? 
F4 C25 F5 105.3(6) . . ? 
F6 C25 C24 113.0(7) . . ? 
F4 C25 C24 113.3(8) . . ? 
F5 C25 C24 109.9(7) . . ? 
F9 C26 F7 108.1(7) . . ? 
F9 C26 F8 107.7(7) . . ? 
F7 C26 F8 107.2(6) . . ? 
F9 C26 C27 112.9(7) . . ? 
F7 C26 C27 110.6(8) . . ? 
F8 C26 C27 110.1(7) . . ? 
O7 C27 C28 122.9(8) . . ? 
O7 C27 C26 116.2(8) . . ? 
C28 C27 C26 120.8(7) . . ? 
C29 C28 C27 125.0(9) . . ? 
C29 C28 H28 117.5 . . ? 
C27 C28 H28 117.5 . . ? 
O8 C29 C28 121.5(9) . . ? 
O8 C29 C30 117.7(8) . . ? 
C28 C29 C30 120.8(7) . . ? 
F11 C30 F12 108.8(7) . . ? 
F11 C30 F10 108.3(6) . . ? 
F12 C30 F10 108.0(7) . . ? 
F11 C30 C29 111.3(7) . . ? 
F12 C30 C29 111.0(7) . . ? 
F10 C30 C29 109.4(7) . . ? 
C22 O5 Tb1 135.4(8) . . ? 
C24 O6 Tb1 135.4(9) . . ? 
C27 O7 Tb1 140.3(9) . . ? 
C29 O8 Tb1 141.9(10) . . ? 
F2' C21' F1' 110.9(10) . . ? 
F2' C21' F3' 110.3(8) . . ? 
F1' C21' F3' 109.3(8) . . ? 
F2' C21' C22' 110.0(9) . . ? 
F1' C21' C22' 107.8(9) . . ? 
F3' C21' C22' 108.4(10) . . ? 
O5' C22' C23' 120.6(13) . . ? 
O5' C22' C21' 115.0(12) . . ? 
C23' C22' C21' 124.4(10) . . ? 
C22' C23' C24' 123.8(11) . . ? 
C22' C23' H23' 118.1 . . ? 
C24' C23' H23' 118.1 . . ? 
O6' C24' C23' 119.7(12) . . ? 
O6' C24' C25' 120.4(11) . . ? 
C23' C24' C25' 119.9(8) . . ? 
F6' C25' F4' 110.2(7) . . ? 
F6' C25' F5' 110.0(8) . . ? 
F4' C25' F5' 109.7(7) . . ? 
F6' C25' C24' 109.3(8) . . ? 
F4' C25' C24' 108.9(9) . . ? 
F5' C25' C24' 108.7(8) . . ? 
F7' C26' F9' 109.4(8) . . ? 
F7' C26' F8' 109.2(7) . . ? 
F9' C26' F8' 108.8(8) . . ? 
F7' C26' C27' 110.8(9) . . ? 
F9' C26' C27' 110.1(8) . . ? 
F8' C26' C27' 108.5(8) . . ? 
O7' C27' C28' 128.4(11) . . ? 
O7' C27' C26' 114.1(9) . . ? 
C28' C27' C26' 117.5(8) . . ? 
C29' C28' C27' 123.5(10) . . ? 
C29' C28' H28' 118.2 . . ? 
C27' C28' H28' 118.2 . . ? 
O8' C29' C28' 120.3(12) . . ? 
O8' C29' C30' 118.3(10) . . ? 
C28' C29' C30' 121.4(8) . . ? 
F11' C30' F12' 109.8(8) . . ? 
F11' C30' F10' 109.3(7) . . ? 
F12' C30' F10' 108.3(7) . . ? 
F11' C30' C29' 111.1(9) . . ? 
F12' C30' C29' 109.9(8) . . ? 
F10' C30' C29' 108.5(9) . . ? 
C22' O5' Tb1 142.2(13) . . ? 
C27' O7' Tb1 133.3(11) . . ? 
C24' O6' Tb1 140.4(13) . . ? 
C29' O8' Tb1 144.0(14) . . ? 
  
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 
C13 C9 C11 C17 90(2) . . . . ? 
N3 C9 C11 C17 -152(2) . . . . ? 
C14 C9 C11 C17 -34(2) . . . . ? 
C13 C9 C11 N1 -151.3(10) . . . . ? 
N3 C9 C11 N1 -33.6(9) . . . . ? 
C14 C9 C11 N1 84.8(9) . . . . ? 
C13 C9 C11 C18 -36.7(13) . . . . ? 
N3 C9 C11 C18 81.0(9) . . . . ? 
C14 C9 C11 C18 -160.5(9) . . . . ? 
N3 C9' C11' N1 37.6(14) . . . . ? 
C13' C9' C11' N1 155.2(16) . . . . ? 
C14' C9' C11' N1 -75.3(15) . . . . ? 
N3 C9' C11' C17' 150(3) . . . . ? 
C13' C9' C11' C17' -93(4) . . . . ? 
C14' C9' C11' C17' 37(4) . . . . ? 
N3 C9' C11' C18' -84.4(14) . . . . ? 
C13' C9' C11' C18' 33(2) . . . . ? 
C14' C9' C11' C18' 162.8(14) . . . . ? 
N10 C3 C4 C5 0.0(12) . . . . ? 
C8 C3 C4 C5 179.0(7) . . . . ? 
C3 C4 C5 C6 -1.5(12) . . . . ? 
C4 C5 C6 C1 2.0(12) . . . . ? 
N10 C1 C6 C5 -1.0(11) . . . . ? 
C7 C1 C6 C5 179.2(7) . . . . ? 
N10 C1 C7 N1 21.2(11) . . . . ? 
C6 C1 C7 N1 -159.0(8) . . . . ? 
N10 C1 C7 N3 -160.1(7) . . . . ? 
C6 C1 C7 N3 19.8(11) . . . . ? 
N10 C3 C8 N2 -18.5(11) . . . . ? 
C4 C3 C8 N2 162.5(7) . . . . ? 
N10 C3 C8 N4 160.8(7) . . . . ? 
C4 C3 C8 N4 -18.2(11) . . . . ? 
N4 C10 C12 N2 20.9(7) . . . . ? 
C15 C10 C12 N2 138.4(7) . . . . ? 
C16 C10 C12 N2 -94.2(8) . . . . ? 
N4 C10 C12 C19 -91.6(7) . . . . ? 
C15 C10 C12 C19 25.9(10) . . . . ? 
C16 C10 C12 C19 153.3(7) . . . . ? 
N4 C10 C12 C20 137.6(7) . . . . ? 
C15 C10 C12 C20 -105.0(9) . . . . ? 
C16 C10 C12 C20 22.4(10) . . . . ? 
F13 C31 C32 O9 54.4(9) . . . . ? 
F15 C31 C32 O9 -65.4(8) . . . . ? 
F14 C31 C32 O9 175.6(6) . . . . ? 
F13 C31 C32 C33 -128.4(8) . . . . ? 
F15 C31 C32 C33 111.8(8) . . . . ? 
F14 C31 C32 C33 -7.3(10) . . . . ? 
O9 C32 C33 C34 1.6(12) . . . . ? 
C31 C32 C33 C34 -175.1(7) . . . . ? 
C32 C33 C34 O10 -3.5(13) . . . . ? 
C32 C33 C34 C35 172.6(7) . . . . ? 
O10 C34 C35 F17 -50.1(9) . . . . ? 
C33 C34 C35 F17 133.2(8) . . . . ? 
O10 C34 C35 F16 -172.1(7) . . . . ? 
C33 C34 C35 F16 11.2(11) . . . . ? 
O10 C34 C35 F18 68.2(9) . . . . ? 
C33 C34 C35 F18 -108.5(8) . . . . ? 
N9 C38 C39 C40 -3.3(13) . . . . ? 
C43 C38 C39 C40 179.4(8) . . . . ? 
C38 C39 C40 C41 1.5(13) . . . . ? 
C39 C40 C41 C36 0.9(13) . . . . ? 
N9 C36 C41 C40 -1.9(12) . . . . ? 
C42 C36 C41 C40 179.0(7) . . . . ? 
N9 C36 C42 N5 24.7(10) . . . . ? 
C41 C36 C42 N5 -156.1(7) . . . . ? 
N9 C36 C42 N7 -155.2(7) . . . . ? 
C41 C36 C42 N7 24.0(11) . . . . ? 
N9 C38 C43 N6 -23.5(12) . . . . ? 
C39 C38 C43 N6 154.0(8) . . . . ? 
N9 C38 C43 N8 159.0(8) . . . . ? 
C39 C38 C43 N8 -23.5(12) . . . . ? 
N5 C44 C46 N7 -24.7(6) . . . . ? 
C48 C44 C46 N7 -144.3(7) . . . . ? 
C49 C44 C46 N7 87.3(8) . . . . ? 
N5 C44 C46 C53 88.2(8) . . . . ? 
C48 C44 C46 C53 -31.4(11) . . . . ? 
C49 C44 C46 C53 -159.8(8) . . . . ? 
N5 C44 C46 C52 -142.7(6) . . . . ? 
C48 C44 C46 C52 97.7(8) . . . . ? 
C49 C44 C46 C52 -30.6(10) . . . . ? 
N6 C45 C47 N8 15.9(8) . . . . ? 
C50 C45 C47 N8 -97.6(8) . . . . ? 
C51 C45 C47 N8 132.6(8) . . . . ? 
N6 C45 C47 C55 -98.7(8) . . . . ? 
C50 C45 C47 C55 147.7(8) . . . . ? 
C51 C45 C47 C55 18.0(12) . . . . ? 
N6 C45 C47 C54 131.6(8) . . . . ? 
C50 C45 C47 C54 18.1(11) . . . . ? 
C51 C45 C47 C54 -111.7(10) . . . . ? 
F21 C56 C57 O15 -64.9(12) . . . . ? 
F20 C56 C57 O15 54.2(11) . . . . ? 
F19 C56 C57 O15 172.4(9) . . . . ? 
F21 C56 C57 C58 113.8(10) . . . . ? 
F20 C56 C57 C58 -127.0(9) . . . . ? 
F19 C56 C57 C58 -8.9(15) . . . . ? 
O15 C57 C58 C59 -4.6(16) . . . . ? 
C56 C57 C58 C59 176.8(10) . . . . ? 
C57 C58 C59 O16 3.6(16) . . . . ? 
C57 C58 C59 C60 -175.4(9) . . . . ? 
O16 C59 C60 F24 59.9(10) . . . . ? 
C58 C59 C60 F24 -121.0(10) . . . . ? 
O16 C59 C60 F23 -59.6(11) . . . . ? 
C58 C59 C60 F23 119.5(9) . . . . ? 
O16 C59 C60 F22 -177.8(8) . . . . ? 
C58 C59 C60 F22 1.4(14) . . . . ? 
F27 C61 C62 O17 178.7(12) . . . . ? 
F26 C61 C62 O17 -58.6(13) . . . . ? 
F25 C61 C62 O17 60.3(13) . . . . ? 
F27 C61 C62 C63 -8.2(18) . . . . ? 
F26 C61 C62 C63 114.5(12) . . . . ? 
F25 C61 C62 C63 -126.5(11) . . . . ? 
O17 C62 C63 C64 -4(2) . . . . ? 
C61 C62 C63 C64 -175.9(12) . . . . ? 
C62 C63 C64 O18 -2(2) . . . . ? 
C62 C63 C64 C65 177.1(12) . . . . ? 
O18 C64 C65 F29 59.8(16) . . . . ? 
C63 C64 C65 F29 -119.5(14) . . . . ? 
O18 C64 C65 F28 -58.3(14) . . . . ? 
C63 C64 C65 F28 122.5(13) . . . . ? 
O18 C64 C65 F30 -177.3(11) . . . . ? 
C63 C64 C65 F30 3.4(19) . . . . ? 
F31 C66 C67 O19 76.0(14) . . . . ? 
F32 C66 C67 O19 -47.8(15) . . . . ? 
F33 C66 C67 O19 -165.4(10) . . . . ? 
F31 C66 C67 C68 -101.7(14) . . . . ? 
F32 C66 C67 C68 134.4(12) . . . . ? 
F33 C66 C67 C68 16.8(17) . . . . ? 
O19 C67 C68 C69 0.1(19) . . . . ? 
C66 C67 C68 C69 177.5(11) . . . . ? 
C67 C68 C69 O20 -1.9(19) . . . . ? 
C67 C68 C69 C70 176.2(11) . . . . ? 
O20 C69 C70 F34 -144.0(11) . . . . ? 
C68 C69 C70 F34 37.6(15) . . . . ? 
O20 C69 C70 F36 -22.8(15) . . . . ? 
C68 C69 C70 F36 158.8(11) . . . . ? 
O20 C69 C70 F35 97.2(12) . . . . ? 
C68 C69 C70 F35 -81.1(14) . . . . ? 
C71 C72 C73 C74 171.8(13) . . . . ? 
C72 C73 C74 C75 -172.4(14) . . . . ? 
C73 C74 C75 C76 172.6(15) . . . . ? 
C74 C75 C76 C77 -168.0(15) . . . . ? 
N3 C7 N1 O1 178.8(7) . . . . ? 
C1 C7 N1 O1 -2.3(13) . . . . ? 
N3 C7 N1 C11' 17.3(10) . . . . ? 
C1 C7 N1 C11' -163.8(9) . . . . ? 
N3 C7 N1 C11 -13.0(9) . . . . ? 
C1 C7 N1 C11 165.9(8) . . . . ? 
C17' C11' N1 O1 33(2) . . . . ? 
C9' C11' N1 O1 160.2(10) . . . . ? 
C18' C11' N1 O1 -80.1(18) . . . . ? 
C17' C11' N1 C7 -165(2) . . . . ? 
C9' C11' N1 C7 -37.4(14) . . . . ? 
C18' C11' N1 C7 82.3(15) . . . . ? 
C17' C11' N1 C11 -59(3) . . . . ? 
C9' C11' N1 C11 68.4(19) . . . . ? 
C18' C11' N1 C11 -172(3) . . . . ? 
C17 C11 N1 O1 -36.6(14) . . . . ? 
C9 C11 N1 O1 -159.7(7) . . . . ? 
C18 C11 N1 O1 81.5(11) . . . . ? 
C17 C11 N1 C7 154.2(11) . . . . ? 
C9 C11 N1 C7 31.1(10) . . . . ? 
C18 C11 N1 C7 -87.7(10) . . . . ? 
C17 C11 N1 C11' 69(2) . . . . ? 
C9 C11 N1 C11' -53.6(19) . . . . ? 
C18 C11 N1 C11' -172(3) . . . . ? 
N4 C8 N2 O2 179.0(6) . . . . ? 
C3 C8 N2 O2 -1.6(12) . . . . ? 
N4 C8 N2 C12 6.2(8) . . . . ? 
C3 C8 N2 C12 -174.4(7) . . . . ? 
C19 C12 N2 O2 -72.2(8) . . . . ? 
C20 C12 N2 O2 47.2(10) . . . . ? 
C10 C12 N2 O2 168.5(6) . . . . ? 
C19 C12 N2 C8 101.4(7) . . . . ? 
C20 C12 N2 C8 -139.2(8) . . . . ? 
C10 C12 N2 C8 -17.9(8) . . . . ? 
N1 C7 N3 O3 -179.5(8) . . . . ? 
C1 C7 N3 O3 1.5(13) . . . . ? 
N1 C7 N3 C9' 10.0(11) . . . . ? 
C1 C7 N3 C9' -168.9(10) . . . . ? 
N1 C7 N3 C9 -11.9(9) . . . . ? 
C1 C7 N3 C9 169.2(7) . . . . ? 
C13' C9' N3 O3 30.6(18) . . . . ? 
C14' C9' N3 O3 -86.2(17) . . . . ? 
C11' C9' N3 O3 157.6(10) . . . . ? 
C13' C9' N3 C7 -158.3(14) . . . . ? 
C14' C9' N3 C7 84.9(14) . . . . ? 
C11' C9' N3 C7 -31.3(14) . . . . ? 
C13' C9' N3 C9 -74(3) . . . . ? 
C14' C9' N3 C9 169(4) . . . . ? 
C11' C9' N3 C9 53(3) . . . . ? 
C13 C9 N3 O3 -40.3(12) . . . . ? 
C11 C9 N3 O3 -161.1(8) . . . . ? 
C14 C9 N3 O3 78.1(12) . . . . ? 
C13 C9 N3 C7 151.6(8) . . . . ? 
C11 C9 N3 C7 30.8(9) . . . . ? 
C14 C9 N3 C7 -90.0(10) . . . . ? 
C13 C9 N3 C9' 48(3) . . . . ? 
C11 C9 N3 C9' -73(3) . . . . ? 
C14 C9 N3 C9' 166(3) . . . . ? 
N2 C8 N4 O4 179.7(7) . . . . ? 
C3 C8 N4 O4 0.3(12) . . . . ? 
N2 C8 N4 C10 9.5(9) . . . . ? 
C3 C8 N4 C10 -169.9(7) . . . . ? 
C15 C10 N4 O4 48.7(10) . . . . ? 
C16 C10 N4 O4 -70.2(9) . . . . ? 
C12 C10 N4 O4 169.2(7) . . . . ? 
C15 C10 N4 C8 -140.5(7) . . . . ? 
C16 C10 N4 C8 100.6(7) . . . . ? 
C12 C10 N4 C8 -20.0(8) . . . . ? 
N7 C42 N5 O11 178.9(6) . . . . ? 
C36 C42 N5 O11 -1.0(11) . . . . ? 
N7 C42 N5 C44 -9.0(7) . . . . ? 
C36 C42 N5 C44 171.1(6) . . . . ? 
C48 C44 N5 O11 -41.5(8) . . . . ? 
C49 C44 N5 O11 77.2(7) . . . . ? 
C46 C44 N5 O11 -164.7(5) . . . . ? 
C48 C44 N5 C42 145.6(6) . . . . ? 
C49 C44 N5 C42 -95.7(7) . . . . ? 
C46 C44 N5 C42 22.4(7) . . . . ? 
N8 C43 N6 O12 -179.5(7) . . . . ? 
C38 C43 N6 O12 2.7(13) . . . . ? 
N8 C43 N6 C45 7.1(9) . . . . ? 
C38 C43 N6 C45 -170.7(8) . . . . ? 
C50 C45 N6 O12 -68.0(9) . . . . ? 
C51 C45 N6 O12 48.2(10) . . . . ? 
C47 C45 N6 O12 170.9(6) . . . . ? 
C50 C45 N6 C43 105.8(9) . . . . ? 
C51 C45 N6 C43 -137.9(8) . . . . ? 
C47 C45 N6 C43 -15.2(9) . . . . ? 
N5 C42 N7 O13 178.3(6) . . . . ? 
C36 C42 N7 O13 -1.7(11) . . . . ? 
N5 C42 N7 C46 -9.8(8) . . . . ? 
C36 C42 N7 C46 170.2(7) . . . . ? 
C53 C46 N7 O13 76.4(8) . . . . ? 
C52 C46 N7 O13 -44.4(9) . . . . ? 
C44 C46 N7 O13 -165.0(6) . . . . ? 
C53 C46 N7 C42 -95.9(7) . . . . ? 
C52 C46 N7 C42 143.4(7) . . . . ? 
C44 C46 N7 C42 22.8(7) . . . . ? 
N6 C43 N8 O14 174.8(8) . . . . ? 
C38 C43 N8 O14 -7.3(13) . . . . ? 
N6 C43 N8 C47 4.8(10) . . . . ? 
C38 C43 N8 C47 -177.4(8) . . . . ? 
C55 C47 N8 O14 -63.4(11) . . . . ? 
C54 C47 N8 O14 56.0(13) . . . . ? 
C45 C47 N8 O14 175.7(8) . . . . ? 
C55 C47 N8 C43 107.2(9) . . . . ? 
C54 C47 N8 C43 -133.4(10) . . . . ? 
C45 C47 N8 C43 -13.7(10) . . . . ? 
C39 C38 N9 C36 2.4(11) . . . . ? 
C43 C38 N9 C36 179.7(7) . . . . ? 
C41 C36 N9 C38 0.3(11) . . . . ? 
C42 C36 N9 C38 179.5(7) . . . . ? 
C6 C1 N10 C3 -0.4(11) . . . . ? 
C7 C1 N10 C3 179.4(6) . . . . ? 
C4 C3 N10 C1 0.9(11) . . . . ? 
C8 C3 N10 C1 -178.1(6) . . . . ? 
C7 N1 O1 Tb1 54.6(11) . . . . ? 
C11' N1 O1 Tb1 -146.6(10) . . . . ? 
C11 N1 O1 Tb1 -112.9(7) . . . . ? 
O5' Tb1 O1 N1 172.6(8) . . . . ? 
O5 Tb1 O1 N1 177.6(6) . . . . ? 
O2 Tb1 O1 N1 -115.9(6) . . . . ? 
O8' Tb1 O1 N1 89.3(8) . . . . ? 
O9 Tb1 O1 N1 7.8(6) . . . . ? 
O6' Tb1 O1 N1 46.9(10) . . . . ? 
O7 Tb1 O1 N1 53.3(8) . . . . ? 
O8 Tb1 O1 N1 90.7(7) . . . . ? 
O6 Tb1 O1 N1 165.3(7) . . . . ? 
O7' Tb1 O1 N1 162.1(8) . . . . ? 
O10 Tb1 O1 N1 -49.4(7) . . . . ? 
C8 N2 O2 Tb1 -52.6(10) . . . . ? 
C12 N2 O2 Tb1 119.9(6) . . . . ? 
O5' Tb1 O2 N2 -99.0(8) . . . . ? 
O5 Tb1 O2 N2 -104.1(7) . . . . ? 
O1 Tb1 O2 N2 115.2(6) . . . . ? 
O8' Tb1 O2 N2 175.1(11) . . . . ? 
O9 Tb1 O2 N2 44.6(7) . . . . ? 
O6' Tb1 O2 N2 -50.7(9) . . . . ? 
O7 Tb1 O2 N2 -54.0(8) . . . . ? 
O8 Tb1 O2 N2 171.4(8) . . . . ? 
O6 Tb1 O2 N2 -175.6(7) . . . . ? 
O7' Tb1 O2 N2 -173.7(8) . . . . ? 
O10 Tb1 O2 N2 -11.6(6) . . . . ? 
C33 C32 O9 Tb1 20.4(11) . . . . ? 
C31 C32 O9 Tb1 -162.7(5) . . . . ? 
O5' Tb1 O9 C32 35.5(9) . . . . ? 
O5 Tb1 O9 C32 34.3(8) . . . . ? 
O2 Tb1 O9 C32 -81.7(6) . . . . ? 
O1 Tb1 O9 C32 -158.0(6) . . . . ? 
O8' Tb1 O9 C32 120.3(8) . . . . ? 
O6' Tb1 O9 C32 46.3(7) . . . . ? 
O7 Tb1 O9 C32 53.1(6) . . . . ? 
O8 Tb1 O9 C32 123.5(7) . . . . ? 
O6 Tb1 O9 C32 169.7(7) . . . . ? 
O7' Tb1 O9 C32 164.3(8) . . . . ? 
O10 Tb1 O9 C32 -25.3(6) . . . . ? 
C33 C34 O10 Tb1 -16.2(12) . . . . ? 
C35 C34 O10 Tb1 167.5(5) . . . . ? 
O5' Tb1 O10 C34 -121.5(8) . . . . ? 
O5 Tb1 O10 C34 -127.7(7) . . . . ? 
O2 Tb1 O10 C34 155.0(7) . . . . ? 
O1 Tb1 O10 C34 81.7(7) . . . . ? 
O8' Tb1 O10 C34 -29.6(10) . . . . ? 
O9 Tb1 O10 C34 23.1(6) . . . . ? 
O6' Tb1 O10 C34 -56.1(8) . . . . ? 
O7 Tb1 O10 C34 -53.7(7) . . . . ? 
O8 Tb1 O10 C34 -27.4(9) . . . . ? 
O6 Tb1 O10 C34 -175.3(8) . . . . ? 
O7' Tb1 O10 C34 -169.4(10) . . . . ? 
C42 N5 O11 Tb2 47.5(10) . . . . ? 
C44 N5 O11 Tb2 -124.2(6) . . . . ? 
O12 Tb2 O11 N5 -109.7(6) . . . . ? 
O16 Tb2 O11 N5 15.9(6) . . . . ? 
O18 Tb2 O11 N5 179.4(6) . . . . ? 
O19 Tb2 O11 N5 103.7(7) . . . . ? 
O15 Tb2 O11 N5 -39.3(7) . . . . ? 
O17 Tb2 O11 N5 59.4(7) . . . . ? 
O20 Tb2 O11 N5 179.7(7) . . . . ? 
C43 N6 O12 Tb2 -54.0(10) . . . . ? 
C45 N6 O12 Tb2 118.9(6) . . . . ? 
O16 Tb2 O12 N6 44.2(7) . . . . ? 
O18 Tb2 O12 N6 -102.8(6) . . . . ? 
O19 Tb2 O12 N6 -178.0(5) . . . . ? 
O11 Tb2 O12 N6 114.2(6) . . . . ? 
O15 Tb2 O12 N6 -11.4(6) . . . . ? 
O17 Tb2 O12 N6 -55.0(7) . . . . ? 
O20 Tb2 O12 N6 -177.0(7) . . . . ? 
C58 C57 O15 Tb2 -13.4(14) . . . . ? 
C56 C57 O15 Tb2 165.2(7) . . . . ? 
O12 Tb2 O15 C57 154.2(8) . . . . ? 
O16 Tb2 O15 C57 20.0(7) . . . . ? 
O18 Tb2 O15 C57 -127.6(7) . . . . ? 
O19 Tb2 O15 C57 -38.0(8) . . . . ? 
O11 Tb2 O15 C57 75.3(8) . . . . ? 
O17 Tb2 O15 C57 -57.1(7) . . . . ? 
O20 Tb2 O15 C57 177.3(7) . . . . ? 
C58 C59 O16 Tb2 15.7(14) . . . . ? 
C60 C59 O16 Tb2 -165.3(6) . . . . ? 
O12 Tb2 O16 C59 -77.0(8) . . . . ? 
O18 Tb2 O16 C59 41.4(9) . . . . ? 
O19 Tb2 O16 C59 126.1(8) . . . . ? 
O11 Tb2 O16 C59 -155.6(8) . . . . ? 
O15 Tb2 O16 C59 -20.9(7) . . . . ? 
O17 Tb2 O16 C59 55.3(7) . . . . ? 
O20 Tb2 O16 C59 -179.6(7) . . . . ? 
C63 C62 O17 Tb2 18.8(18) . . . . ? 
C61 C62 O17 Tb2 -168.9(7) . . . . ? 
O12 Tb2 O17 C62 -68.2(10) . . . . ? 
O16 Tb2 O17 C62 170.8(10) . . . . ? 
O18 Tb2 O17 C62 -18.1(9) . . . . ? 
O19 Tb2 O17 C62 80.6(9) . . . . ? 
O11 Tb2 O17 C62 127.1(9) . . . . ? 
O15 Tb2 O17 C62 -112.2(10) . . . . ? 
O20 Tb2 O17 C62 30.8(10) . . . . ? 
C63 C64 O18 Tb2 -7(2) . . . . ? 
C65 C64 O18 Tb2 173.6(8) . . . . ? 
O12 Tb2 O18 C64 158.4(10) . . . . ? 
O16 Tb2 O18 C64 26.6(11) . . . . ? 
O19 Tb2 O18 C64 -55.8(10) . . . . ? 
O11 Tb2 O18 C64 -126.7(9) . . . . ? 
O15 Tb2 O18 C64 84.5(10) . . . . ? 
O17 Tb2 O18 C64 12.6(10) . . . . ? 
O20 Tb2 O18 C64 -127.0(10) . . . . ? 
C68 C67 O19 Tb2 -3.0(17) . . . . ? 
C66 C67 O19 Tb2 179.5(7) . . . . ? 
O12 Tb2 O19 C67 5.4(10) . . . . ? 
O16 Tb2 O19 C67 151.3(8) . . . . ? 
O18 Tb2 O19 C67 -65.7(8) . . . . ? 
O11 Tb2 O19 C67 77.1(8) . . . . ? 
O15 Tb2 O19 C67 -154.2(8) . . . . ? 
O17 Tb2 O19 C67 -134.8(8) . . . . ? 
O20 Tb2 O19 C67 4.4(8) . . . . ? 
C68 C69 O20 Tb2 6.7(17) . . . . ? 
C70 C69 O20 Tb2 -171.4(7) . . . . ? 
O12 Tb2 O20 C69 174.3(9) . . . . ? 
O16 Tb2 O20 C69 -64.1(9) . . . . ? 
O18 Tb2 O20 C69 91.2(8) . . . . ? 
O19 Tb2 O20 C69 -6.3(8) . . . . ? 
O11 Tb2 O20 C69 -88.6(8) . . . . ? 
O15 Tb2 O20 C69 151.0(8) . . . . ? 
O17 Tb2 O20 C69 42.5(9) . . . . ? 
F3 C21 C22 O5 166.5(7) . . . . ? 
F1 C21 C22 O5 39.2(8) . . . . ? 
F2 C21 C22 O5 -76.2(8) . . . . ? 
F3 C21 C22 C23 -13.6(7) . . . . ? 
F1 C21 C22 C23 -140.8(8) . . . . ? 
F2 C21 C22 C23 103.7(8) . . . . ? 
O5 C22 C23 C24 0.00(15) . . . . ? 
C21 C22 C23 C24 -179.93(9) . . . . ? 
C22 C23 C24 O6 -0.03(15) . . . . ? 
C22 C23 C24 C25 179.99(8) . . . . ? 
O6 C24 C25 F6 -87.3(9) . . . . ? 
C23 C24 C25 F6 92.7(9) . . . . ? 
O6 C24 C25 F4 36.2(8) . . . . ? 
C23 C24 C25 F4 -143.8(8) . . . . ? 
O6 C24 C25 F5 153.7(9) . . . . ? 
C23 C24 C25 F5 -26.4(9) . . . . ? 
F9 C26 C27 O7 -170.1(9) . . . . ? 
F7 C26 C27 O7 68.6(8) . . . . ? 
F8 C26 C27 O7 -49.7(8) . . . . ? 
F9 C26 C27 C28 9.9(9) . . . . ? 
F7 C26 C27 C28 -111.4(8) . . . . ? 
F8 C26 C27 C28 130.3(7) . . . . ? 
O7 C27 C28 C29 0.02(16) . . . . ? 
C26 C27 C28 C29 -179.99(9) . . . . ? 
C27 C28 C29 O8 -0.02(16) . . . . ? 
C27 C28 C29 C30 180.00(8) . . . . ? 
O8 C29 C30 F11 41.5(8) . . . . ? 
C28 C29 C30 F11 -138.5(8) . . . . ? 
O8 C29 C30 F12 162.9(8) . . . . ? 
C28 C29 C30 F12 -17.2(8) . . . . ? 
O8 C29 C30 F10 -78.1(8) . . . . ? 
C28 C29 C30 F10 101.9(8) . . . . ? 
C23 C22 O5 Tb1 24.0(9) . . . . ? 
C21 C22 O5 Tb1 -156.0(8) . . . . ? 
O5' Tb1 O5 C22 114(5) . . . . ? 
O2 Tb1 O5 C22 -111.3(9) . . . . ? 
O1 Tb1 O5 C22 -41.6(11) . . . . ? 
O8' Tb1 O5 C22 40.0(11) . . . . ? 
O9 Tb1 O5 C22 120.7(9) . . . . ? 
O6' Tb1 O5 C22 108.5(10) . . . . ? 
O7 Tb1 O5 C22 101.9(10) . . . . ? 
O8 Tb1 O5 C22 37.0(10) . . . . ? 
O6 Tb1 O5 C22 -29.4(10) . . . . ? 
O7' Tb1 O5 C22 -25.8(7) . . . . ? 
O10 Tb1 O5 C22 176.0(9) . . . . ? 
C23 C24 O6 Tb1 -23.7(8) . . . . ? 
C25 C24 O6 Tb1 156.2(8) . . . . ? 
O5' Tb1 O6 C24 25.1(7) . . . . ? 
O5 Tb1 O6 C24 29.4(10) . . . . ? 
O2 Tb1 O6 C24 110.2(9) . . . . ? 
O1 Tb1 O6 C24 -159.4(10) . . . . ? 
O8' Tb1 O6 C24 -74.5(8) . . . . ? 
O9 Tb1 O6 C24 -125.6(9) . . . . ? 
O6' Tb1 O6 C24 -21.0(11) . . . . ? 
O7 Tb1 O6 C24 -27.3(12) . . . . ? 
O8 Tb1 O6 C24 -76.9(10) . . . . ? 
O7' Tb1 O6 C24 -39(12) . . . . ? 
O10 Tb1 O6 C24 81.3(10) . . . . ? 
C28 C27 O7 Tb1 0.2(10) . . . . ? 
C26 C27 O7 Tb1 -179.7(10) . . . . ? 
O5' Tb1 O7 C27 -107.3(12) . . . . ? 
O5 Tb1 O7 C27 -105.6(11) . . . . ? 
O2 Tb1 O7 C27 -156.7(8) . . . . ? 
O1 Tb1 O7 C27 39.1(13) . . . . ? 
O8' Tb1 O7 C27 -0.4(7) . . . . ? 
O9 Tb1 O7 C27 85.3(11) . . . . ? 
O6' Tb1 O7 C27 -179(100) . . . . ? 
O8 Tb1 O7 C27 -0.3(12) . . . . ? 
O6 Tb1 O7 C27 -51.1(13) . . . . ? 
O7' Tb1 O7 C27 -50.3(11) . . . . ? 
O10 Tb1 O7 C27 161.3(11) . . . . ? 
C28 C29 O8 Tb1 -0.2(11) . . . . ? 
C30 C29 O8 Tb1 179.7(11) . . . . ? 
O5' Tb1 O8 C29 62.9(12) . . . . ? 
O5 Tb1 O8 C29 69.9(11) . . . . ? 
O2 Tb1 O8 C29 148.6(8) . . . . ? 
O1 Tb1 O8 C29 -152.9(12) . . . . ? 
O8' Tb1 O8 C29 3(13) . . . . ? 
O9 Tb1 O8 C29 -75.4(11) . . . . ? 
O6' Tb1 O8 C29 0.5(8) . . . . ? 
O7 Tb1 O8 C29 0.3(13) . . . . ? 
O6 Tb1 O8 C29 135.1(11) . . . . ? 
O7' Tb1 O8 C29 132.8(15) . . . . ? 
O10 Tb1 O8 C29 -27.1(14) . . . . ? 
F2' C21' C22' O5' 46.8(11) . . . . ? 
F1' C21' C22' O5' -74.3(11) . . . . ? 
F3' C21' C22' O5' 167.5(9) . . . . ? 
F2' C21' C22' C23' -133.2(11) . . . . ? 
F1' C21' C22' C23' 105.7(11) . . . . ? 
F3' C21' C22' C23' -12.6(9) . . . . ? 
O5' C22' C23' C24' -0.01(16) . . . . ? 
C21' C22' C23' C24' -179.99(10) . . . . ? 
C22' C23' C24' O6' 0.00(15) . . . . ? 
C22' C23' C24' C25' 180.00(8) . . . . ? 
O6' C24' C25' F6' 86.5(10) . . . . ? 
C23' C24' C25' F6' -93.5(10) . . . . ? 
O6' C24' C25' F4' -33.9(9) . . . . ? 
C23' C24' C25' F4' 146.1(9) . . . . ? 
O6' C24' C25' F5' -153.4(10) . . . . ? 
C23' C24' C25' F5' 26.6(10) . . . . ? 
F7' C26' C27' O7' -41.6(11) . . . . ? 
F9' C26' C27' O7' -162.7(12) . . . . ? 
F8' C26' C27' O7' 78.4(12) . . . . ? 
F7' C26' C27' C28' 138.5(11) . . . . ? 
F9' C26' C27' C28' 17.3(12) . . . . ? 
F8' C26' C27' C28' -101.6(12) . . . . ? 
O7' C27' C28' C29' 0.00(16) . . . . ? 
C26' C27' C28' C29' 179.99(9) . . . . ? 
C27' C28' C29' O8' 0.01(15) . . . . ? 
C27' C28' C29' C30' 179.99(8) . . . . ? 
O8' C29' C30' F11' -49.8(10) . . . . ? 
C28' C29' C30' F11' 130.3(10) . . . . ? 
O8' C29' C30' F12' -171.4(11) . . . . ? 
C28' C29' C30' F12' 8.6(11) . . . . ? 
O8' C29' C30' F10' 70.4(10) . . . . ? 
C28' C29' C30' F10' -109.6(10) . . . . ? 
C23' C22' O5' Tb1 -25.2(17) . . . . ? 
C21' C22' O5' Tb1 154.8(17) . . . . ? 
O5 Tb1 O5' C22' -144(6) . . . . ? 
O2 Tb1 O5' C22' 171.5(18) . . . . ? 
O1 Tb1 O5' C22' -115.9(18) . . . . ? 
O8' Tb1 O5' C22' -37.5(19) . . . . ? 
O9 Tb1 O5' C22' 42(2) . . . . ? 
O6' Tb1 O5' C22' 30(2) . . . . ? 
O7 Tb1 O5' C22' 23.2(15) . . . . ? 
O8 Tb1 O5' C22' -40.3(19) . . . . ? 
O6 Tb1 O5' C22' -108.9(17) . . . . ? 
O7' Tb1 O5' C22' -105.5(18) . . . . ? 
O10 Tb1 O5' C22' 98.2(18) . . . . ? 
C28' C27' O7' Tb1 1.6(13) . . . . ? 
C26' C27' O7' Tb1 -178.4(13) . . . . ? 
O5' Tb1 O7' C27' 99.1(14) . . . . ? 
O5 Tb1 O7' C27' 103.9(14) . . . . ? 
O2 Tb1 O7' C27' -176.2(14) . . . . ? 
O1 Tb1 O7' C27' -87.3(13) . . . . ? 
O8' Tb1 O7' C27' -2.0(16) . . . . ? 
O9 Tb1 O7' C27' -48.4(17) . . . . ? 
O6' Tb1 O7' C27' 51.5(17) . . . . ? 
O7 Tb1 O7' C27' 45.5(14) . . . . ? 
O8 Tb1 O7' C27' -4.5(9) . . . . ? 
O6 Tb1 O7' C27' -146(14) . . . . ? 
O10 Tb1 O7' C27' 149.5(8) . . . . ? 
C23' C24' O6' Tb1 23.7(15) . . . . ? 
C25' C24' O6' Tb1 -156.3(15) . . . . ? 
O5' Tb1 O6' C24' -28.8(18) . . . . ? 
O5 Tb1 O6' C24' -28.0(13) . . . . ? 
O2 Tb1 O6' C24' -83.2(16) . . . . ? 
O1 Tb1 O6' C24' 119.6(16) . . . . ? 
O8' Tb1 O6' C24' 75.4(17) . . . . ? 
O9 Tb1 O6' C24' 159.1(17) . . . . ? 
O7 Tb1 O6' C24' 77(6) . . . . ? 
O8 Tb1 O6' C24' 75.5(15) . . . . ? 
O6 Tb1 O6' C24' 21.2(19) . . . . ? 
O7' Tb1 O6' C24' 23(2) . . . . ? 
O10 Tb1 O6' C24' -123.7(17) . . . . ? 
C28' C29' O8' Tb1 -2.1(17) . . . . ? 
C30' C29' O8' Tb1 178.0(17) . . . . ? 
O5' Tb1 O8' C29' -68.6(18) . . . . ? 
O5 Tb1 O8' C29' -61.7(18) . . . . ? 
O2 Tb1 O8' C29' 14(3) . . . . ? 
O1 Tb1 O8' C29' 75.6(17) . . . . ? 
O9 Tb1 O8' C29' 152.8(18) . . . . ? 
O6' Tb1 O8' C29' -130.8(17) . . . . ? 
O7 Tb1 O8' C29' -131(2) . . . . ? 
O8 Tb1 O8' C29' 51(13) . . . . ? 
O6 Tb1 O8' C29' 4.7(14) . . . . ? 
O7' Tb1 O8' C29' 2(2) . . . . ? 
O10 Tb1 O8' C29' -156.6(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    2.175 
_refine_diff_density_min   -2.016 
_refine_diff_density_rms    0.127

#===END

data_6 
  
_audit_creation_date              2015-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number            2013-2
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          '2(C34 H30 Dy F18 N5 O10), C7 H16'
_chemical_formula_sum             'C75 H76 Dy2 F36 N10 O20'
_chemical_formula_weight          2446.45
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C H O N Dy'
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    12.2513(3)
_cell_length_b                    12.9027(3)
_cell_length_c                    31.3549(8)
_cell_angle_alpha                 89.4667(19)
_cell_angle_beta                  80.287(2)
_cell_angle_gamma                 75.152(2)
_cell_volume                      4719.3(2)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     17846
_cell_measurement_temperature     100.00(10)
_cell_measurement_theta_max       27.6270
_cell_measurement_theta_min       3.4060
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     1.713
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.72467
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             ?
_exptl_crystal_density_diffrn     1.722
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        ''
_exptl_crystal_F_000              2424
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0596
_diffrn_reflns_av_unetI/netI      0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        37
_diffrn_reflns_limit_l_min        -37
_diffrn_reflns_number             52934
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          25.009
_diffrn_reflns_theta_min          3.269
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.00(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.5479
_diffrn_detector_type             AtlasS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00   60.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -77.0000   60.0000 274

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   58.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -57.0000  -60.0000 254

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00  106.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -       18.7515   38.0000  -60.0000 258

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00   86.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -       18.7515   38.0000    0.0000 218

#__ type_ start__ end____ width___ exp.time_
  5 omega  -72.00   18.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -19.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   67.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -       18.7515  -19.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   75.00   0.5000    5.0400
omega____ theta____ kappa____ phi______ frames
    -      -18.8296  178.0000  -30.0000 80
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0402011000
_diffrn_orient_matrix_UB_12       -0.0276004000
_diffrn_orient_matrix_UB_13       0.0127498000
_diffrn_orient_matrix_UB_21       -0.0450796000
_diffrn_orient_matrix_UB_22       -0.0122445000
_diffrn_orient_matrix_UB_23       0.0148388000
_diffrn_orient_matrix_UB_31       0.0069762000
_diffrn_orient_matrix_UB_32       -0.0482370000
_diffrn_orient_matrix_UB_33       -0.0120268000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 13335
_reflns_number_total              16641
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     ?
_refine_diff_density_max          3.213
_refine_diff_density_min          -1.545
_refine_diff_density_rms          0.117
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.067
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1408
_refine_ls_number_reflns          16641
_refine_ls_number_restraints      270
_refine_ls_R_factor_all           0.0752
_refine_ls_R_factor_gt            0.0593
_refine_ls_restrained_S_all       1.102
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0461P)²+19.2088P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1292
_refine_ls_wR_factor_ref          0.1396
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20'-C22' = C22'-C24' = C25'-C27' = C27'-C29'
 2.48 with sigma of 0.01
 C21'-C23' = C26'-C28'
 2.4 with sigma of 0.01
 C21'-C22' = C22'-C23' = C26'-C27' = C27'-C28'
 1.38 with sigma of 0.01
 C20'-C21' = C23'-C24' = C25'-C26' = C28'-C29'
 1.54 with sigma of 0.01
 O5'-C21' = O6'-C23' = O7'-C26' = O8'-C28'
 1.24 with sigma of 0.01
 C20'-F1' = C20'-F2' = C20'-F3' = C24'-F4' = C24'-F5' = C24'-F6'
 1.33 with sigma of 0.01
 C25'-F7' = C25'-F8' = C25'-F9' = C29'-F10' = C29'-F11' = C29'-F12'
 1.33 with sigma of 0.01
 C20-F1 = C20-F2 = C20-F3 = C24-F4 = C24-F5 = C24-F6
 1.33 with sigma of 0.01
 C25-F7 = C25-F8 = C25-F9 = C29-F10 = C29-F11 = C29-F12
 1.33 with sigma of 0.01
 O5'-Dy1 = O6'-Dy1 = O7'-Dy1 = O8'-Dy1
 2.43 with sigma of 0.01
 O5-Dy1 = O6-Dy1 = O7-Dy1 = O8-Dy1
 2.43 with sigma of 0.01
 O5-C21 = O6-C23 = O7-C26 = O8-C28
 1.24 with sigma of 0.01
 C20-C21 = C23-C24 = C25-C26 = C28-C29
 1.54 with sigma of 0.01
 C21-C22 = C22-C23 = C26-C27 = C27-C28
 1.38 with sigma of 0.01
 C21-C23 = C26-C28
 2.4 with sigma of 0.01
 C20-C22 = C22-C24 = C25-C27 = C27-C29
 2.48 with sigma of 0.01
 N4-C10 = N4-C10' = N2-C8 = N2-C8'
 1.51 with sigma of 0.01
 C10-C8 = C10'-C8'
 1.54 with sigma of 0.01
 C10-C17 = C10-C16 = C8-C12' = C8-C13'
 1.53 with sigma of 0.01
 C10'-C17' = C10'-C16' = C8'-C12 = C8'-C13
 1.53 with sigma of 0.01
 C16-C17 = C16'-C17' = C12'-C13' = C12-C13
 2.54 with sigma of 0.01
 C70-C69 = C75-C74
 1.54 with sigma of 0.02
 C71-C70 = C72-C71 = C73-C72 = C74-C73
 1.52 with sigma of 0.02
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3'
 with sigma of 0.001
 F4'-F5' \\sim F4'-F6' \\sim F5'-F6'
 with sigma of 0.001
 F7'-F8' \\sim F7'-F9' \\sim F8'-F9'
 with sigma of 0.001
 F10'-F11' \\sim F10'-F12' \\sim F11'-F12'
 with sigma of 0.001
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.001
 F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.001
 F7-F8 \\sim F7-F9 \\sim F8-F9
 with sigma of 0.001
 F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.001
3. Restrained planarity
 C20, C21, C22, C23, C24, O5, O6
 with sigma of 0.002
 C25, C26, C27, C28, C29, O7, O8
 with sigma of 0.002
 C25', C26', C27', C28', C29', O7', O8'
 with sigma of 0.002
 C20', C21', C22', C23', C24', O5', O6'
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F28) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F32)
\\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F12') \\sim Ueq, Uanis(F10') \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F9')
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F5') \\sim Ueq, Uanis(F10) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F7) \\sim Ueq, Uanis(F7') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O8) = Uanis(O6')
Uanis(O7) = Uanis(O7')
Uanis(O6) = Uanis(O8')
Uanis(O5) = Uanis(O5')
Uanis(C29) = Uanis(C24')
Uanis(C28) = Uanis(C23')
Uanis(C27) = Uanis(C27')
Uanis(C26) = Uanis(C26')
Uanis(C25) = Uanis(C25')
Uanis(C24) = Uanis(C29')
Uanis(C23) = Uanis(C28')
Uanis(C22) = Uanis(C22')
Uanis(C21) = Uanis(C21')
Uanis(C20) = Uanis(C20')
Uanis(F1) = Uanis(F1')
Uanis(F2) = Uanis(F1')
Uanis(F3) = Uanis(F3')
Uanis(F4) = Uanis(F12')
Uanis(F5) = Uanis(F10')
Uanis(F6) = Uanis(F11')
Uanis(F7) = Uanis(F1')
Uanis(F8) = Uanis(F8')
Uanis(F9) = Uanis(F9')
Uanis(F10) = Uanis(F5')
Uanis(F11) = Uanis(F6')
Uanis(F12) = Uanis(F4')
Uanis(C10) = Uanis(C10')
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C8) = Uanis(C8')
Uanis(C12') = Uanis(C12)
Uanis(C13') = Uanis(C13)
5. Others
 Sof(O5')=Sof(O8')=Sof(O7')=Sof(O6')=Sof(C20')=Sof(C21')=Sof(C22')=Sof(H3')=
 Sof(C23')=Sof(C24')=Sof(C25')=Sof(C26')=Sof(C27')=Sof(H8')=Sof(C28')=Sof(C29')=
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=Sof(F7')=Sof(F8')=
 Sof(F9')=Sof(F10')=Sof(F11')=Sof(F12')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(C20)=Sof(C21)=
 Sof(C22)=Sof(H3)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(H8)=Sof(C28)=
 Sof(C29)=FVAR(1)
 Sof(C10')=Sof(C17')=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16')=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C8')=Sof(C12)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C13)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C10)=Sof(C17)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C8)=Sof(C12')=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C13')=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H3), C27(H8), C22'(H3'), C27'(H8'), C32(H13), C4(H25), C3(H26), C2(H27),
 C66(H37), C61(H42), C56(H47), C38(H59), C37(H60), C36(H61)
6.c Idealised Me refined as rotating group:
 C17(H18A,H18B,H18C), C16(H19A,H19B,H19C), C12'(H21A,H21B,H21C), C13'(H22A,
 H22B,H22C), C17'(H18D,H18E,H18F), C16'(H19D,H19E,H19F), C12(H21D,H21E,H21F),
 C13(H22D,H22E,H22F), C18(H30A,H30B,H30C), C19(H31A,H31B,H31C), C14(H33A,H33B,
 H33C), C15(H34A,H34B,H34C), C50(H52A,H52B,H52C), C51(H53A,H53B,H53C), C46(H55A,
 H55B,H55C), C47(H56A,H56B,H56C), C52(H64A,H64B,H64C), C53(H65A,H65B,H65C),
 C48(H67A,H67B,H67C), C49(H68A,H68B,H68C), C69(H69A,H69B,H69C), C75(H75A,H75B,
 H75C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Dy1 Dy 0.33025(2) 0.79427(2) 0.39792(2) 0.03116(10) Uani 1 1 d D . . . .
 F1 F 0.1282(7) 0.8720(6) 0.5440(3) 0.079(2) Uani 0.588(3) 1 d D . P A 1
 F2 F 0.1426(10) 0.7040(7) 0.5480(5) 0.079(2) Uani 0.588(3) 1 d D . P A 1
 F3 F 0.2492(8) 0.7749(8) 0.5791(3) 0.094(3) Uani 0.588(3) 1 d D . P A 1
 F4 F 0.5968(11) 0.5497(8) 0.5123(3) 0.114(4) Uani 0.588(3) 1 d D U P A 1
 F5 F 0.6688(9) 0.6672(8) 0.4807(3) 0.103(3) Uani 0.588(3) 1 d D U P A 1
 F6 F 0.6614(11) 0.5320(8) 0.4456(4) 0.071(3) Uani 0.588(3) 1 d D . P A 1
 F7 F 0.6379(12) 1.0038(9) 0.3915(3) 0.079(2) Uani 0.588(3) 1 d D U P A 1
 F8 F 0.5837(8) 1.0645(6) 0.4572(3) 0.118(4) Uani 0.588(3) 1 d D . P A 1
 F9 F 0.6561(8) 0.8960(7) 0.4438(3) 0.100(3) Uani 0.588(3) 1 d D U P A 1
 F10 F 0.1910(9) 1.2157(8) 0.4802(3) 0.098(3) Uani 0.588(3) 1 d D U P A 1
 F11 F 0.1148(12) 1.1840(14) 0.4273(4) 0.072(2) Uani 0.588(3) 1 d D . P A 1
 F12 F 0.0834(8) 1.1085(7) 0.4871(3) 0.083(3) Uani 0.588(3) 1 d D . P A 1
 O5 O 0.2459(10) 0.7715(9) 0.4691(2) 0.0367(12) Uani 0.588(3) 1 d D . P A 1
 O6 O 0.4731(9) 0.6725(8) 0.4301(3) 0.0366(15) Uani 0.588(3) 1 d D . P A 1
 O7 O 0.4722(8) 0.8768(8) 0.4136(3) 0.040(3) Uani 0.588(3) 1 d D . P A 1
 O8 O 0.2333(10) 0.9667(6) 0.4303(3) 0.0396(14) Uani 0.588(3) 1 d D . P A 1
 C20 C 0.2037(7) 0.7796(6) 0.5443(3) 0.050(2) Uani 0.588(3) 1 d D . P A 1
 C21 C 0.2889(6) 0.7466(4) 0.5024(3) 0.035(2) Uani 0.588(3) 1 d D . P A 1
 C22 C 0.4005(6) 0.6946(4) 0.5060(3) 0.049(3) Uani 0.588(3) 1 d D . P A 1
 H3 H 0.4206 0.6812 0.5332 0.059 Uiso 0.588(3) 1 calc R . P A 1
 C23 C 0.4823(7) 0.6625(5) 0.4692(3) 0.040(2) Uani 0.588(3) 1 d D . P A 1
 C24 C 0.6033(7) 0.6055(7) 0.4762(3) 0.0439(19) Uani 0.588(3) 1 d D . P A 1
 C25 C 0.5867(7) 0.9846(8) 0.4307(3) 0.078(4) Uani 0.588(3) 1 d D . P A 1
 C26 C 0.4680(7) 0.9676(6) 0.42875(18) 0.051(3) Uani 0.588(3) 1 d D . P A 1
 C27 C 0.3740(6) 1.0521(7) 0.4435(2) 0.052(3) Uani 0.588(3) 1 d D . P A 1
 H8 H 0.3843 1.1155 0.4539 0.063 Uiso 0.588(3) 1 calc R . P A 1
 C28 C 0.2647(7) 1.0422(7) 0.4426(2) 0.046(2) Uani 0.588(3) 1 d D . P A 1
 C29 C 0.1645(7) 1.1390(8) 0.4595(3) 0.054(2) Uani 0.588(3) 1 d D . P A 1
 O5' O 0.2440(12) 0.7809(13) 0.4703(3) 0.0367(12) Uani 0.412(3) 1 d D . P A 2
 O8' O 0.4648(11) 0.6769(12) 0.4367(5) 0.0366(15) Uani 0.412(3) 1 d D . P A 2
 O7' O 0.4465(12) 0.9041(13) 0.4162(5) 0.040(3) Uani 0.412(3) 1 d D . P A 2
 O6' O 0.2225(12) 0.9700(9) 0.4267(5) 0.0396(14) Uani 0.412(3) 1 d D . P A 2
 C20' C 0.1924(8) 0.7836(8) 0.5437(4) 0.050(2) Uani 0.412(3) 1 d D . P A 2
 C21' C 0.2051(5) 0.8439(8) 0.5017(3) 0.035(2) Uani 0.412(3) 1 d D . P A 2
 C22' C 0.1741(6) 0.9545(8) 0.5028(4) 0.049(3) Uani 0.412(3) 1 d D . P A 2
 H3' H 0.1455 0.9929 0.5290 0.059 Uiso 0.412(3) 1 calc R . P A 2
 C23' C 0.1861(7) 1.0079(9) 0.4643(4) 0.046(2) Uani 0.412(3) 1 d D . P A 2
 C24' C 0.1511(10) 1.1307(9) 0.4666(4) 0.054(2) Uani 0.412(3) 1 d D . P A 2
 C25' C 0.5783(10) 0.9851(8) 0.4373(4) 0.078(4) Uani 0.412(3) 1 d D . P A 2
 C26' C 0.5307(8) 0.8871(8) 0.4347(2) 0.051(3) Uani 0.412(3) 1 d D . P A 2
 C27' C 0.5842(9) 0.7947(7) 0.4525(3) 0.052(3) Uani 0.412(3) 1 d D . P A 2
 H8' H 0.6473 0.7934 0.4656 0.063 Uiso 0.412(3) 1 calc R . P A 2
 C28' C 0.5451(9) 0.7026(8) 0.4513(3) 0.040(2) Uani 0.412(3) 1 d D . P A 2
 C29' C 0.6155(10) 0.6058(9) 0.4729(4) 0.0439(19) Uani 0.412(3) 1 d D . P A 2
 F1' F 0.1356(9) 0.8460(9) 0.5783(4) 0.079(2) Uani 0.412(3) 1 d D . P A 2
 F2' F 0.1417(11) 0.7034(9) 0.5423(5) 0.057(4) Uani 0.412(3) 1 d D . P A 2
 F3' F 0.2978(9) 0.7388(11) 0.5519(4) 0.094(3) Uani 0.412(3) 1 d D . P A 2
 F4' F 0.0773(10) 1.1725(10) 0.5020(4) 0.083(3) Uani 0.412(3) 1 d D . P A 2
 F5' F 0.2380(11) 1.1762(13) 0.4654(5) 0.098(3) Uani 0.412(3) 1 d D U P A 2
 F6' F 0.0997(14) 1.173(2) 0.4336(5) 0.072(2) Uani 0.412(3) 1 d D . P A 2
 F7' F 0.6310(14) 1.0055(17) 0.3989(4) 0.124(7) Uani 0.412(3) 1 d D U P A 2
 F8' F 0.4979(10) 1.0730(9) 0.4500(5) 0.118(4) Uani 0.412(3) 1 d D . P A 2
 F9' F 0.6539(10) 0.9769(12) 0.4632(4) 0.100(3) Uani 0.412(3) 1 d D U P A 2
 F10' F 0.7221(10) 0.6067(12) 0.4762(5) 0.103(3) Uani 0.412(3) 1 d D U P A 2
 F11' F 0.6257(14) 0.5098(12) 0.4566(6) 0.071(3) Uani 0.412(3) 1 d D . P A 2
 F12' F 0.5655(13) 0.6036(13) 0.5137(4) 0.114(4) Uani 0.412(3) 1 d D U P A 2
 F13 F 0.2052(4) 1.1450(3) 0.28943(16) 0.0599(12) Uani 1 1 d . . . . .
 F14 F 0.3568(4) 1.1105(4) 0.31776(15) 0.0626(13) Uani 1 1 d . . . . .
 F15 F 0.3502(4) 1.0176(3) 0.26296(14) 0.0576(12) Uani 1 1 d . . . . .
 F16 F -0.0538(3) 0.8400(4) 0.34386(18) 0.0646(13) Uani 1 1 d . . . . .
 F17 F -0.1016(3) 1.0126(4) 0.35273(16) 0.0617(13) Uani 1 1 d . . . . .
 F18 F -0.0874(3) 0.9118(4) 0.40733(15) 0.0611(13) Uani 1 1 d . . . . .
 O10 O 0.3262(4) 0.9138(3) 0.34119(14) 0.0332(10) Uani 1 1 d . . . . .
 O9 O 0.1423(3) 0.8364(3) 0.38079(14) 0.0325(10) Uani 1 1 d . . . . .
 O1 O 0.4954(4) 0.7181(4) 0.34773(15) 0.0436(12) Uani 1 1 d . . . . .
 O3 O 0.5588(5) 0.7679(5) 0.20063(16) 0.0564(14) Uani 1 1 d . . . . .
 O2 O 0.2822(3) 0.6313(3) 0.39047(15) 0.0336(10) Uani 1 1 d . . . . .
 O4 O 0.0222(4) 0.5858(4) 0.30500(18) 0.0522(13) Uani 1 1 d . . . . .
 N4 N 0.5403(4) 0.7335(4) 0.30895(18) 0.0350(13) Uani 1 1 d D . . . .
 N2 N 0.5723(5) 0.7582(5) 0.23968(18) 0.0413(14) Uani 1 1 d D . . . .
 N1 N 0.3255(4) 0.6886(4) 0.30294(17) 0.0307(12) Uani 1 1 d . . . . .
 N5 N 0.2001(4) 0.6040(4) 0.37607(18) 0.0333(13) Uani 1 1 d . . . . .
 N3 N 0.0771(5) 0.5819(5) 0.33636(19) 0.0405(14) Uani 1 1 d . . . . .
 C30 C 0.2885(6) 1.0661(6) 0.2997(2) 0.0375(16) Uani 1 1 d . . . . .
 C31 C 0.2475(6) 0.9838(5) 0.3294(2) 0.0333(15) Uani 1 1 d . . . . .
 C32 C 0.1309(5) 0.9921(5) 0.3386(2) 0.0365(16) Uani 1 1 d . . . . .
 H13 H 0.0804 1.0497 0.3284 0.044 Uiso 1 1 calc R . . . .
 C33 C 0.0877(5) 0.9159(5) 0.3629(2) 0.0351(15) Uani 1 1 d . . . . .
 C34 C -0.0414(6) 0.9212(6) 0.3669(3) 0.0464(19) Uani 1 1 d . . . . .
 C6 C 0.4924(5) 0.7431(5) 0.2734(2) 0.0319(14) Uani 1 1 d . . . . .
 C10 C 0.6517(7) 0.7701(7) 0.3022(3) 0.039(3) Uani 0.654(6) 1 d D . P B 1
 C17 C 0.7293(17) 0.7105(8) 0.3326(6) 0.035(3) Uani 0.654(6) 1 d D . P B 1
 H18A H 0.6972 0.7358 0.3619 0.052 Uiso 0.654(6) 1 calc GR . P B 1
 H18B H 0.8039 0.7232 0.3250 0.052 Uiso 0.654(6) 1 calc GR . P B 1
 H18C H 0.7357 0.6350 0.3301 0.052 Uiso 0.654(6) 1 calc GR . P B 1
 C16 C 0.6207(9) 0.8925(6) 0.3111(4) 0.045(2) Uani 0.654(6) 1 d D . P B 1
 H19A H 0.5821 0.9284 0.2888 0.068 Uiso 0.654(6) 1 calc GR . P B 1
 H19B H 0.6894 0.9150 0.3114 0.068 Uiso 0.654(6) 1 calc GR . P B 1
 H19C H 0.5713 0.9102 0.3387 0.068 Uiso 0.654(6) 1 calc GR . P B 1
 C8 C 0.6890(7) 0.7376(7) 0.2537(3) 0.037(3) Uani 0.654(6) 1 d D . P B 1
 C12' C 0.7513(9) 0.6185(7) 0.2458(4) 0.047(3) Uani 0.654(6) 1 d D . P B 1
 H21A H 0.7074 0.5760 0.2628 0.070 Uiso 0.654(6) 1 calc GR . P B 1
 H21B H 0.8255 0.6054 0.2540 0.070 Uiso 0.654(6) 1 calc GR . P B 1
 H21C H 0.7598 0.5993 0.2157 0.070 Uiso 0.654(6) 1 calc GR . P B 1
 C13' C 0.7558(11) 0.8090(9) 0.2277(4) 0.052(3) Uani 0.654(6) 1 d D . P B 1
 H22A H 0.7734 0.7858 0.1978 0.079 Uiso 0.654(6) 1 calc GR . P B 1
 H22B H 0.8257 0.8040 0.2386 0.079 Uiso 0.654(6) 1 calc GR . P B 1
 H22C H 0.7104 0.8820 0.2306 0.079 Uiso 0.654(6) 1 calc GR . P B 1
 C10' C 0.6693(8) 0.7112(12) 0.2941(6) 0.039(3) Uani 0.346(6) 1 d D . P B 2
 C17' C 0.713(4) 0.750(2) 0.3321(12) 0.035(3) Uani 0.346(6) 1 d D . P B 2
 H18D H 0.6758 0.8248 0.3385 0.052 Uiso 0.346(6) 1 calc GR . P B 2
 H18E H 0.7944 0.7411 0.3247 0.052 Uiso 0.346(6) 1 calc GR . P B 2
 H18F H 0.6968 0.7094 0.3570 0.052 Uiso 0.346(6) 1 calc GR . P B 2
 C16' C 0.7269(16) 0.5920(12) 0.2822(7) 0.045(2) Uani 0.346(6) 1 d D . P B 2
 H19D H 0.7520 0.5563 0.3072 0.068 Uiso 0.346(6) 1 calc GR . P B 2
 H19E H 0.7918 0.5861 0.2595 0.068 Uiso 0.346(6) 1 calc GR . P B 2
 H19F H 0.6730 0.5592 0.2725 0.068 Uiso 0.346(6) 1 calc GR . P B 2
 C8' C 0.6744(12) 0.7829(13) 0.2546(6) 0.037(3) Uani 0.346(6) 1 d D . P B 2
 C12 C 0.6469(16) 0.9026(13) 0.2664(7) 0.047(3) Uani 0.346(6) 1 d D . P B 2
 H21D H 0.6446 0.9429 0.2405 0.070 Uiso 0.346(6) 1 calc GR . P B 2
 H21E H 0.7051 0.9160 0.2810 0.070 Uiso 0.346(6) 1 calc GR . P B 2
 H21F H 0.5739 0.9241 0.2852 0.070 Uiso 0.346(6) 1 calc GR . P B 2
 C13 C 0.778(2) 0.7471(18) 0.2187(8) 0.052(3) Uani 0.346(6) 1 d D . P B 2
 H22D H 0.7927 0.6716 0.2125 0.079 Uiso 0.346(6) 1 calc GR . P B 2
 H22E H 0.8442 0.7613 0.2280 0.079 Uiso 0.346(6) 1 calc GR . P B 2
 H22F H 0.7639 0.7859 0.1932 0.079 Uiso 0.346(6) 1 calc GR . P B 2
 C1 C 0.3750(5) 0.7365(5) 0.2706(2) 0.0340(15) Uani 1 1 d . . . . .
 C5 C 0.2180(5) 0.6806(5) 0.3024(2) 0.0323(14) Uani 1 1 d . . . . .
 C4 C 0.1586(6) 0.7233(6) 0.2691(2) 0.0409(17) Uani 1 1 d . . . . .
 H25 H 0.0844 0.7176 0.2692 0.049 Uiso 1 1 calc R . . . .
 C3 C 0.2119(6) 0.7734(6) 0.2365(2) 0.0430(17) Uani 1 1 d . . . . .
 H26 H 0.1733 0.8029 0.2143 0.052 Uiso 1 1 calc R . . . .
 C2 C 0.3223(6) 0.7804(5) 0.2362(2) 0.0373(16) Uani 1 1 d . . . . .
 H27 H 0.3601 0.8132 0.2139 0.045 Uiso 1 1 calc R . . . .
 C7 C 0.1667(5) 0.6251(5) 0.3379(2) 0.0341(15) Uani 1 1 d . . . . .
 C11 C 0.1214(6) 0.5530(6) 0.4067(2) 0.0426(18) Uani 1 1 d . . . . .
 C18 C 0.1925(7) 0.4651(7) 0.4301(3) 0.060(2) Uani 1 1 d . . . . .
 H30A H 0.2458 0.4145 0.4094 0.091 Uiso 1 1 calc GR . . . .
 H30B H 0.1432 0.4292 0.4481 0.091 Uiso 1 1 calc GR . . . .
 H30C H 0.2338 0.4958 0.4478 0.091 Uiso 1 1 calc GR . . . .
 C19 C 0.0469(6) 0.6430(6) 0.4376(2) 0.0484(19) Uani 1 1 d . . . . .
 H31A H 0.0944 0.6709 0.4534 0.073 Uiso 1 1 calc GR . . . .
 H31B H -0.0069 0.6158 0.4575 0.073 Uiso 1 1 calc GR . . . .
 H31C H 0.0061 0.6991 0.4215 0.073 Uiso 1 1 calc GR . . . .
 C9 C 0.0563(6) 0.5130(6) 0.3746(3) 0.0431(17) Uani 1 1 d . . . . .
 C14 C -0.0726(6) 0.5326(6) 0.3899(3) 0.0477(19) Uani 1 1 d . . . . .
 H33A H -0.1054 0.6072 0.3979 0.072 Uiso 1 1 calc GR . . . .
 H33B H -0.0863 0.4900 0.4146 0.072 Uiso 1 1 calc GR . . . .
 H33C H -0.1071 0.5129 0.3670 0.072 Uiso 1 1 calc GR . . . .
 C15 C 0.1063(7) 0.3966(6) 0.3579(3) 0.058(2) Uani 1 1 d . . . . .
 H34A H 0.0666 0.3819 0.3357 0.088 Uiso 1 1 calc GR . . . .
 H34B H 0.0974 0.3493 0.3814 0.088 Uiso 1 1 calc GR . . . .
 H34C H 0.1862 0.3854 0.3463 0.088 Uiso 1 1 calc GR . . . .
 Dy2 Dy 0.76810(3) 0.32418(3) 0.15855(2) 0.03698(11) Uani 1 1 d . . . . .
 F34 F 1.0466(4) 0.4920(5) 0.2052(2) 0.090(2) Uani 1 1 d . . . . .
 F36 F 1.1427(6) 0.3652(6) 0.2350(2) 0.108(2) Uani 1 1 d . . . . .
 F35 F 1.1797(5) 0.3693(6) 0.1671(2) 0.121(3) Uani 1 1 d . . . . .
 F32 F 1.1178(7) 0.0062(6) 0.2212(3) 0.136(3) Uani 1 1 d . U . . .
 F31 F 1.0035(6) -0.0360(4) 0.1865(2) 0.0905(19) Uani 1 1 d . . . . .
 F33 F 0.9539(8) 0.0174(6) 0.2510(3) 0.144(3) Uani 1 1 d . U . . .
 F30 F 1.1379(6) 0.3073(6) 0.0651(3) 0.119(3) Uani 1 1 d . U . . .
 F28 F 1.0278(7) 0.3736(7) 0.0214(3) 0.152(3) Uani 1 1 d . U . . .
 F29 F 1.1299(5) 0.2118(5) 0.01212(19) 0.094(2) Uani 1 1 d . . . . .
 F27 F 0.7398(6) 0.0288(5) 0.0572(2) 0.099(2) Uani 1 1 d . U . . .
 F26 F 0.8312(5) -0.0488(4) 0.1069(2) 0.0828(16) Uani 1 1 d . . . . .
 F25 F 0.9197(7) -0.0461(6) 0.0428(3) 0.132(3) Uani 1 1 d . U . . .
 F21 F 0.3886(5) 0.1381(6) 0.17862(17) 0.098(2) Uani 1 1 d . . . . .
 F20 F 0.4243(4) 0.2071(4) 0.23397(14) 0.0592(12) Uani 1 1 d . . . . .
 F19 F 0.5426(5) 0.0675(4) 0.2032(2) 0.0851(18) Uani 1 1 d . . . . .
 F24 F 0.4139(5) 0.3484(5) 0.05762(17) 0.0892(19) Uani 1 1 d . . . . .
 F23 F 0.4809(5) 0.4842(6) 0.06245(18) 0.0899(18) Uani 1 1 d . . . . .
 F22 F 0.5871(5) 0.3426(6) 0.02809(16) 0.0918(19) Uani 1 1 d . . . . .
 O20 O 0.9213(4) 0.3738(4) 0.18250(16) 0.0436(12) Uani 1 1 d . . . . .
 O19 O 0.8781(4) 0.1712(4) 0.18634(16) 0.0455(12) Uani 1 1 d . . . . .
 O18 O 0.9132(4) 0.3167(4) 0.09918(17) 0.0546(15) Uani 1 1 d . . . . .
 O17 O 0.7850(4) 0.1704(4) 0.11451(16) 0.0504(14) Uani 1 1 d . . . . .
 O15 O 0.6128(4) 0.2537(4) 0.18553(14) 0.0401(12) Uani 1 1 d . . . . .
 O16 O 0.6347(4) 0.3739(4) 0.11099(15) 0.0459(12) Uani 1 1 d . . . . .
 O12 O 0.7495(4) 0.5057(4) 0.14592(15) 0.0392(11) Uani 1 1 d . . . . .
 O14 O 0.4223(5) 0.7427(5) 0.1146(2) 0.0701(17) Uani 1 1 d . . . . .
 O11 O 0.7239(4) 0.3632(4) 0.23366(14) 0.0354(10) Uani 1 1 d . . . . .
 O13 O 0.3644(4) 0.4203(4) 0.31887(15) 0.0442(12) Uani 1 1 d . . . . .
 N10 N 0.6807(5) 0.5788(5) 0.12783(18) 0.0395(14) Uani 1 1 d . . . . .
 N8 N 0.5271(6) 0.6889(6) 0.1123(2) 0.0510(16) Uani 1 1 d . . . . .
 N6 N 0.5405(5) 0.5095(5) 0.20222(18) 0.0375(13) Uani 1 1 d . . . . .
 N9 N 0.6402(5) 0.3649(4) 0.26518(17) 0.0341(13) Uani 1 1 d . . . . .
 N7 N 0.4723(5) 0.3917(5) 0.30602(17) 0.0361(13) Uani 1 1 d . . . . .
 C68 C 1.0936(8) 0.3886(8) 0.2013(3) 0.066(3) Uani 1 1 d . . . . .
 C67 C 1.0074(6) 0.3244(7) 0.1960(3) 0.052(2) Uani 1 1 d . . . . .
 C66 C 1.0389(8) 0.2154(7) 0.2068(3) 0.071(3) Uani 1 1 d . . . . .
 H37 H 1.1061 0.1890 0.2179 0.085 Uiso 1 1 calc R . . . .
 C65 C 0.9716(8) 0.1480(7) 0.2012(3) 0.054(2) Uani 1 1 d . . . . .
 C64 C 1.0082(10) 0.0330(8) 0.2146(4) 0.077(3) Uani 1 1 d . . . . .
 C63 C 1.0683(10) 0.2868(10) 0.0418(4) 0.087(3) Uani 1 1 d . . . . .
 C62 C 0.9700(8) 0.2493(8) 0.0707(3) 0.065(3) Uani 1 1 d . . . . .
 C61 C 0.9526(8) 0.1511(8) 0.0618(3) 0.075(3) Uani 1 1 d . . . . .
 H42 H 1.0042 0.1050 0.0406 0.090 Uiso 1 1 calc R . . . .
 C60 C 0.8559(8) 0.1197(7) 0.0847(3) 0.061(2) Uani 1 1 d . . . . .
 C59 C 0.8371(10) 0.0138(9) 0.0722(3) 0.079(3) Uani 1 1 d . . . . .
 C54 C 0.4717(8) 0.1602(8) 0.1957(3) 0.058(2) Uani 1 1 d . . . . .
 C55 C 0.5361(6) 0.2321(6) 0.1678(2) 0.0436(18) Uani 1 1 d . . . . .
 C56 C 0.5021(6) 0.2665(7) 0.1296(2) 0.054(2) Uani 1 1 d . . . . .
 H47 H 0.4434 0.2434 0.1206 0.065 Uiso 1 1 calc R . . . .
 C57 C 0.5539(7) 0.3361(7) 0.1037(2) 0.052(2) Uani 1 1 d . . . . .
 C58 C 0.5083(8) 0.3778(9) 0.0624(3) 0.062(2) Uani 1 1 d . . . . .
 C40 C 0.5286(5) 0.4086(5) 0.2661(2) 0.0324(15) Uani 1 1 d . . . . .
 C44 C 0.6637(6) 0.2979(6) 0.3040(2) 0.0373(16) Uani 1 1 d . . . . .
 C50 C 0.6741(7) 0.1816(5) 0.2894(2) 0.0461(18) Uani 1 1 d . . . . .
 H52A H 0.6031 0.1767 0.2816 0.069 Uiso 1 1 calc GR . . . .
 H52B H 0.6911 0.1348 0.3128 0.069 Uiso 1 1 calc GR . . . .
 H52C H 0.7346 0.1608 0.2649 0.069 Uiso 1 1 calc GR . . . .
 C51 C 0.7750(6) 0.3066(6) 0.3173(2) 0.0480(19) Uani 1 1 d . . . . .
 H53A H 0.8379 0.2786 0.2943 0.072 Uiso 1 1 calc GR . . . .
 H53B H 0.7868 0.2663 0.3428 0.072 Uiso 1 1 calc GR . . . .
 H53C H 0.7706 0.3805 0.3234 0.072 Uiso 1 1 calc GR . . . .
 C42 C 0.5520(6) 0.3470(6) 0.3367(2) 0.0429(17) Uani 1 1 d . . . . .
 C46 C 0.5085(7) 0.2670(7) 0.3662(2) 0.055(2) Uani 1 1 d . . . . .
 H55A H 0.4375 0.3029 0.3842 0.082 Uiso 1 1 calc GR . . . .
 H55B H 0.5641 0.2364 0.3841 0.082 Uiso 1 1 calc GR . . . .
 H55C H 0.4964 0.2111 0.3490 0.082 Uiso 1 1 calc GR . . . .
 C47 C 0.5581(7) 0.4437(7) 0.3633(3) 0.060(2) Uani 1 1 d . . . . .
 H56A H 0.5831 0.4948 0.3443 0.090 Uiso 1 1 calc GR . . . .
 H56B H 0.6114 0.4203 0.3828 0.090 Uiso 1 1 calc GR . . . .
 H56C H 0.4836 0.4765 0.3796 0.090 Uiso 1 1 calc GR . . . .
 C35 C 0.4747(6) 0.4651(5) 0.2316(2) 0.0342(15) Uani 1 1 d . . . . .
 C39 C 0.4937(6) 0.5602(6) 0.1699(2) 0.0414(17) Uani 1 1 d . . . . .
 C38 C 0.3813(6) 0.5692(6) 0.1653(2) 0.0450(18) Uani 1 1 d . . . . .
 H59 H 0.3519 0.6044 0.1420 0.054 Uiso 1 1 calc R . . . .
 C37 C 0.3142(6) 0.5248(6) 0.1959(2) 0.0477(19) Uani 1 1 d . . . . .
 H60 H 0.2381 0.5307 0.1938 0.057 Uiso 1 1 calc R . . . .
 C36 C 0.3602(6) 0.4718(5) 0.2296(2) 0.0391(16) Uani 1 1 d . . . . .
 H61 H 0.3160 0.4411 0.2505 0.047 Uiso 1 1 calc R . . . .
 C41 C 0.5668(6) 0.6079(6) 0.1378(2) 0.0401(17) Uani 1 1 d . . . . .
 C45 C 0.7266(7) 0.6333(7) 0.0893(2) 0.055(2) Uani 1 1 d . . . . .
 C52 C 0.7660(9) 0.5470(9) 0.0530(3) 0.080(3) Uani 1 1 d . . . . .
 H64A H 0.8283 0.4913 0.0600 0.121 Uiso 1 1 calc GR . . . .
 H64B H 0.7908 0.5783 0.0264 0.121 Uiso 1 1 calc GR . . . .
 H64C H 0.7035 0.5173 0.0497 0.121 Uiso 1 1 calc GR . . . .
 C53 C 0.8295(8) 0.6682(8) 0.0987(3) 0.070(3) Uani 1 1 d . . . . .
 H65A H 0.8057 0.7204 0.1223 0.105 Uiso 1 1 calc GR . . . .
 H65B H 0.8626 0.6993 0.0734 0.105 Uiso 1 1 calc GR . . . .
 H65C H 0.8853 0.6071 0.1063 0.105 Uiso 1 1 calc GR . . . .
 C43 C 0.6205(8) 0.7232(8) 0.0829(3) 0.064(3) Uani 1 1 d . . . . .
 C48 C 0.5905(9) 0.7302(11) 0.0373(3) 0.097(4) Uani 1 1 d . . . . .
 H67A H 0.5906 0.6602 0.0271 0.146 Uiso 1 1 calc GR . . . .
 H67B H 0.6462 0.7568 0.0181 0.146 Uiso 1 1 calc GR . . . .
 H67C H 0.5158 0.7781 0.0380 0.146 Uiso 1 1 calc GR . . . .
 C49 C 0.6176(9) 0.8346(8) 0.0995(4) 0.085(3) Uani 1 1 d . . . . .
 H68A H 0.5440 0.8826 0.0983 0.128 Uiso 1 1 calc GR . . . .
 H68B H 0.6763 0.8604 0.0819 0.128 Uiso 1 1 calc GR . . . .
 H68C H 0.6305 0.8309 0.1290 0.128 Uiso 1 1 calc GR . . . .
 C69 C 0.1497(15) 0.5834(13) 0.0766(6) 0.174(7) Uani 1 1 d D U . . .
 H69A H 0.1381 0.5997 0.0475 0.262 Uiso 1 1 calc GR . . . .
 H69B H 0.0988 0.5415 0.0892 0.262 Uiso 1 1 calc GR . . . .
 H69C H 0.2276 0.5435 0.0763 0.262 Uiso 1 1 calc GR . . . .
 C70 C 0.1240(13) 0.6916(11) 0.1044(5) 0.130(5) Uani 1 1 d D U . . .
 H70A H 0.0425 0.7243 0.1125 0.156 Uiso 1 1 calc R . . . .
 H70B H 0.1596 0.6815 0.1301 0.156 Uiso 1 1 calc R . . . .
 C71 C 0.1814(13) 0.7545(11) 0.0708(5) 0.131(5) Uani 1 1 d D U . . .
 H71A H 0.1399 0.7683 0.0467 0.157 Uiso 1 1 calc R . . . .
 H71B H 0.2593 0.7137 0.0598 0.157 Uiso 1 1 calc R . . . .
 C72 C 0.1822(11) 0.8627(10) 0.0923(4) 0.109(4) Uani 1 1 d D U . . .
 H72A H 0.1038 0.9062 0.0991 0.131 Uiso 1 1 calc R . . . .
 H72B H 0.2098 0.8472 0.1195 0.131 Uiso 1 1 calc R . . . .
 C73 C 0.2541(13) 0.9294(12) 0.0660(5) 0.128(5) Uani 1 1 d D U . . .
 H73A H 0.2209 0.9544 0.0406 0.153 Uiso 1 1 calc R . . . .
 H73B H 0.3310 0.8847 0.0562 0.153 Uiso 1 1 calc R . . . .
 C74 C 0.2607(17) 1.0264(15) 0.0925(7) 0.189(8) Uani 1 1 d D U . . .
 H74A H 0.2819 1.0048 0.1204 0.226 Uiso 1 1 calc R . . . .
 H74B H 0.1877 1.0802 0.0973 0.226 Uiso 1 1 calc R . . . .
 C75 C 0.357(2) 1.0710(19) 0.0636(8) 0.240(11) Uani 1 1 d D U . . .
 H75A H 0.3633 1.0496 0.0339 0.360 Uiso 1 1 calc GR . . . .
 H75B H 0.4288 1.0425 0.0731 0.360 Uiso 1 1 calc GR . . . .
 H75C H 0.3365 1.1479 0.0665 0.360 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Dy1 O5 2.346(7) . ?
 Dy1 O6 2.389(7) . ?
 Dy1 O7 2.377(7) . ?
 Dy1 O8 2.382(7) . ?
 Dy1 O5' 2.360(8) . ?
 Dy1 O8' 2.419(9) . ?
 Dy1 O7' 2.386(9) . ?
 Dy1 O6' 2.409(9) . ?
 Dy1 O10 2.342(4) . ?
 Dy1 O9 2.379(4) . ?
 Dy1 O1 2.339(5) . ?
 Dy1 O2 2.348(4) . ?
 F1 C20 1.309(8) . ?
 F2 C20 1.367(8) . ?
 F3 C20 1.300(8) . ?
 F4 C24 1.339(9) . ?
 F5 C24 1.290(8) . ?
 F6 C24 1.330(8) . ?
 F7 C25 1.333(8) . ?
 F8 C25 1.319(9) . ?
 F9 C25 1.345(8) . ?
 F10 C29 1.325(9) . ?
 F11 C29 1.319(8) . ?
 F12 C29 1.340(8) . ?
 O5 C21 1.249(9) . ?
 O6 C23 1.251(9) . ?
 O7 C26 1.254(8) . ?
 O8 C28 1.223(9) . ?
 C20 C21 1.524(8) . ?
 C21 C22 1.383(8) . ?
 C22 H3 0.9300 . ?
 C22 C23 1.384(8) . ?
 C23 C24 1.528(8) . ?
 C25 C26 1.536(8) . ?
 C26 C27 1.384(8) . ?
 C27 H8 0.9300 . ?
 C27 C28 1.382(8) . ?
 C28 C29 1.534(8) . ?
 O5' C21' 1.232(9) . ?
 O8' C28' 1.268(10) . ?
 O7' C26' 1.238(9) . ?
 O6' C23' 1.245(9) . ?
 C20' C21' 1.529(9) . ?
 C20' F1' 1.335(9) . ?
 C20' F2' 1.342(9) . ?
 C20' F3' 1.340(9) . ?
 C21' C22' 1.379(8) . ?
 C22' H3' 0.9300 . ?
 C22' C23' 1.389(9) . ?
 C23' C24' 1.530(9) . ?
 C24' F4' 1.328(10) . ?
 C24' F5' 1.337(9) . ?
 C24' F6' 1.339(9) . ?
 C25' C26' 1.530(9) . ?
 C25' F7' 1.324(9) . ?
 C25' F8' 1.311(9) . ?
 C25' F9' 1.315(9) . ?
 C26' C27' 1.369(9) . ?
 C27' H8' 0.9300 . ?
 C27' C28' 1.394(9) . ?
 C28' C29' 1.546(9) . ?
 C29' F10' 1.330(9) . ?
 C29' F11' 1.312(9) . ?
 C29' F12' 1.325(9) . ?
 F13 C30 1.325(8) . ?
 F14 C30 1.327(8) . ?
 F15 C30 1.330(8) . ?
 F16 C34 1.331(9) . ?
 F17 C34 1.337(8) . ?
 F18 C34 1.317(9) . ?
 O10 C31 1.245(8) . ?
 O9 C33 1.257(8) . ?
 O1 N4 1.284(7) . ?
 O3 N2 1.264(7) . ?
 O2 N5 1.295(6) . ?
 O4 N3 1.276(7) . ?
 N4 C6 1.336(8) . ?
 N4 C10 1.535(8) . ?
 N4 C10' 1.522(9) . ?
 N2 C6 1.364(8) . ?
 N2 C8 1.523(8) . ?
 N2 C8' 1.512(10) . ?
 N1 C1 1.322(8) . ?
 N1 C5 1.350(8) . ?
 N5 C7 1.333(8) . ?
 N5 C11 1.511(8) . ?
 N3 C7 1.360(8) . ?
 N3 C9 1.512(9) . ?
 C30 C31 1.530(9) . ?
 C31 C32 1.384(9) . ?
 C32 H13 0.9300 . ?
 C32 C33 1.393(9) . ?
 C33 C34 1.550(9) . ?
 C6 C1 1.479(9) . ?
 C10 C17 1.523(8) . ?
 C10 C16 1.543(8) . ?
 C10 C8 1.543(8) . ?
 C17 H18A 0.9600 . ?
 C17 H18B 0.9600 . ?
 C17 H18C 0.9600 . ?
 C16 H19A 0.9600 . ?
 C16 H19B 0.9600 . ?
 C16 H19C 0.9600 . ?
 C8 C12' 1.533(8) . ?
 C8 C13' 1.525(8) . ?
 C12' H21A 0.9600 . ?
 C12' H21B 0.9600 . ?
 C12' H21C 0.9600 . ?
 C13' H22A 0.9600 . ?
 C13' H22B 0.9600 . ?
 C13' H22C 0.9600 . ?
 C10' C17' 1.527(10) . ?
 C10' C16' 1.539(10) . ?
 C10' C8' 1.541(10) . ?
 C17' H18D 0.9600 . ?
 C17' H18E 0.9600 . ?
 C17' H18F 0.9600 . ?
 C16' H19D 0.9600 . ?
 C16' H19E 0.9600 . ?
 C16' H19F 0.9600 . ?
 C8' C12 1.530(10) . ?
 C8' C13 1.525(10) . ?
 C12 H21D 0.9600 . ?
 C12 H21E 0.9600 . ?
 C12 H21F 0.9600 . ?
 C13 H22D 0.9600 . ?
 C13 H22E 0.9600 . ?
 C13 H22F 0.9600 . ?
 C1 C2 1.394(9) . ?
 C5 C4 1.401(9) . ?
 C5 C7 1.458(9) . ?
 C4 H25 0.9300 . ?
 C4 C3 1.367(10) . ?
 C3 H26 0.9300 . ?
 C3 C2 1.378(9) . ?
 C2 H27 0.9300 . ?
 C11 C18 1.509(10) . ?
 C11 C19 1.518(11) . ?
 C11 C9 1.550(10) . ?
 C18 H30A 0.9600 . ?
 C18 H30B 0.9600 . ?
 C18 H30C 0.9600 . ?
 C19 H31A 0.9600 . ?
 C19 H31B 0.9600 . ?
 C19 H31C 0.9600 . ?
 C9 C14 1.527(9) . ?
 C9 C15 1.530(10) . ?
 C14 H33A 0.9600 . ?
 C14 H33B 0.9600 . ?
 C14 H33C 0.9600 . ?
 C15 H34A 0.9600 . ?
 C15 H34B 0.9600 . ?
 C15 H34C 0.9600 . ?
 Dy2 O20 2.366(5) . ?
 Dy2 O19 2.340(5) . ?
 Dy2 O18 2.331(5) . ?
 Dy2 O17 2.373(5) . ?
 Dy2 O15 2.344(4) . ?
 Dy2 O16 2.360(5) . ?
 Dy2 O12 2.331(5) . ?
 Dy2 O11 2.355(4) . ?
 F34 C68 1.309(10) . ?
 F36 C68 1.297(11) . ?
 F35 C68 1.347(11) . ?
 F32 C64 1.349(12) . ?
 F31 C64 1.277(11) . ?
 F33 C64 1.263(12) . ?
 F30 C63 1.289(14) . ?
 F28 C63 1.310(14) . ?
 F29 C63 1.333(11) . ?
 F27 C59 1.322(13) . ?
 F26 C59 1.351(12) . ?
 F25 C59 1.332(11) . ?
 F21 C54 1.318(9) . ?
 F20 C54 1.321(9) . ?
 F19 C54 1.331(11) . ?
 F24 C58 1.338(9) . ?
 F23 C58 1.327(11) . ?
 F22 C58 1.316(10) . ?
 O20 C67 1.225(9) . ?
 O19 C65 1.273(10) . ?
 O18 C62 1.237(9) . ?
 O17 C60 1.225(9) . ?
 O15 C55 1.258(8) . ?
 O16 C57 1.264(8) . ?
 O12 N10 1.291(7) . ?
 O14 N8 1.284(8) . ?
 O11 N9 1.295(6) . ?
 O13 N7 1.272(7) . ?
 N10 C41 1.331(9) . ?
 N10 C45 1.493(8) . ?
 N8 C41 1.350(9) . ?
 N8 C43 1.501(10) . ?
 N6 C35 1.344(8) . ?
 N6 C39 1.332(9) . ?
 N9 C40 1.334(8) . ?
 N9 C44 1.510(9) . ?
 N7 C40 1.369(8) . ?
 N7 C42 1.492(9) . ?
 C68 C67 1.530(11) . ?
 C67 C66 1.413(12) . ?
 C66 H37 0.9300 . ?
 C66 C65 1.374(12) . ?
 C65 C64 1.514(13) . ?
 C63 C62 1.559(12) . ?
 C62 C61 1.377(12) . ?
 C61 H42 0.9300 . ?
 C61 C60 1.429(11) . ?
 C60 C59 1.509(12) . ?
 C54 C55 1.540(10) . ?
 C55 C56 1.367(11) . ?
 C56 H47 0.9300 . ?
 C56 C57 1.405(11) . ?
 C57 C58 1.533(12) . ?
 C40 C35 1.453(9) . ?
 C44 C50 1.540(9) . ?
 C44 C51 1.524(10) . ?
 C44 C42 1.556(9) . ?
 C50 H52A 0.9600 . ?
 C50 H52B 0.9600 . ?
 C50 H52C 0.9600 . ?
 C51 H53A 0.9600 . ?
 C51 H53B 0.9600 . ?
 C51 H53C 0.9600 . ?
 C42 C46 1.518(10) . ?
 C42 C47 1.532(10) . ?
 C46 H55A 0.9600 . ?
 C46 H55B 0.9600 . ?
 C46 H55C 0.9600 . ?
 C47 H56A 0.9600 . ?
 C47 H56B 0.9600 . ?
 C47 H56C 0.9600 . ?
 C35 C36 1.396(9) . ?
 C39 C38 1.383(10) . ?
 C39 C41 1.470(9) . ?
 C38 H59 0.9300 . ?
 C38 C37 1.374(10) . ?
 C37 H60 0.9300 . ?
 C37 C36 1.375(10) . ?
 C36 H61 0.9300 . ?
 C45 C52 1.528(12) . ?
 C45 C53 1.515(11) . ?
 C45 C43 1.545(13) . ?
 C52 H64A 0.9600 . ?
 C52 H64B 0.9600 . ?
 C52 H64C 0.9600 . ?
 C53 H65A 0.9600 . ?
 C53 H65B 0.9600 . ?
 C53 H65C 0.9600 . ?
 C43 C48 1.532(12) . ?
 C43 C49 1.523(13) . ?
 C48 H67A 0.9600 . ?
 C48 H67B 0.9600 . ?
 C48 H67C 0.9600 . ?
 C49 H68A 0.9600 . ?
 C49 H68B 0.9600 . ?
 C49 H68C 0.9600 . ?
 C69 H69A 0.9600 . ?
 C69 H69B 0.9600 . ?
 C69 H69C 0.9600 . ?
 C69 C70 1.585(14) . ?
 C70 H70A 0.9700 . ?
 C70 H70B 0.9700 . ?
 C70 C71 1.513(14) . ?
 C71 H71A 0.9700 . ?
 C71 H71B 0.9700 . ?
 C71 C72 1.559(13) . ?
 C72 H72A 0.9700 . ?
 C72 H72B 0.9700 . ?
 C72 C73 1.526(13) . ?
 C73 H73A 0.9700 . ?
 C73 H73B 0.9700 . ?
 C73 C74 1.535(15) . ?
 C74 H74A 0.9700 . ?
 C74 H74B 0.9700 . ?
 C74 C75 1.587(16) . ?
 C75 H75A 0.9600 . ?
 C75 H75B 0.9600 . ?
 C75 H75C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O5 Dy1 O6 73.0(4) . . ?
 O5 Dy1 O7 98.6(4) . . ?
 O5 Dy1 O8 71.6(4) . . ?
 O5 Dy1 O9 87.0(3) . . ?
 O5 Dy1 O2 78.7(3) . . ?
 O7 Dy1 O6 68.4(4) . . ?
 O7 Dy1 O8 72.6(4) . . ?
 O7 Dy1 O9 141.6(3) . . ?
 O8 Dy1 O6 121.4(4) . . ?
 O5' Dy1 O8' 69.5(6) . . ?
 O5' Dy1 O7' 94.3(5) . . ?
 O5' Dy1 O6' 70.7(6) . . ?
 O5' Dy1 O9 86.9(4) . . ?
 O7' Dy1 O8' 75.9(5) . . ?
 O7' Dy1 O6' 66.3(5) . . ?
 O6' Dy1 O8' 121.5(6) . . ?
 O10 Dy1 O5 144.1(3) . . ?
 O10 Dy1 O6 136.9(3) . . ?
 O10 Dy1 O7 81.6(3) . . ?
 O10 Dy1 O8 74.3(3) . . ?
 O10 Dy1 O5' 141.6(4) . . ?
 O10 Dy1 O8' 140.5(4) . . ?
 O10 Dy1 O7' 77.7(4) . . ?
 O10 Dy1 O6' 71.7(4) . . ?
 O10 Dy1 O9 72.56(14) . . ?
 O10 Dy1 O2 120.53(15) . . ?
 O9 Dy1 O6 147.5(3) . . ?
 O9 Dy1 O8 73.3(3) . . ?
 O9 Dy1 O8' 145.8(4) . . ?
 O9 Dy1 O7' 132.2(4) . . ?
 O9 Dy1 O6' 69.3(4) . . ?
 O1 Dy1 O5 139.7(3) . . ?
 O1 Dy1 O6 67.5(3) . . ?
 O1 Dy1 O7 74.4(3) . . ?
 O1 Dy1 O8 137.6(3) . . ?
 O1 Dy1 O5' 141.6(4) . . ?
 O1 Dy1 O8' 72.5(4) . . ?
 O1 Dy1 O7' 82.2(4) . . ?
 O1 Dy1 O6' 138.1(4) . . ?
 O1 Dy1 O10 75.26(16) . . ?
 O1 Dy1 O9 123.38(15) . . ?
 O1 Dy1 O2 85.71(16) . . ?
 O2 Dy1 O6 78.2(3) . . ?
 O2 Dy1 O7 145.6(3) . . ?
 O2 Dy1 O8 135.5(3) . . ?
 O2 Dy1 O5' 81.5(4) . . ?
 O2 Dy1 O8' 79.2(4) . . ?
 O2 Dy1 O7' 154.6(4) . . ?
 O2 Dy1 O6' 133.5(4) . . ?
 O2 Dy1 O9 72.79(14) . . ?
 C21 O5 Dy1 131.2(8) . . ?
 C23 O6 Dy1 129.3(8) . . ?
 C26 O7 Dy1 133.4(8) . . ?
 C28 O8 Dy1 134.2(9) . . ?
 F1 C20 F2 105.7(6) . . ?
 F1 C20 C21 115.3(8) . . ?
 F2 C20 C21 103.9(8) . . ?
 F3 C20 F1 109.7(6) . . ?
 F3 C20 F2 106.3(7) . . ?
 F3 C20 C21 115.0(8) . . ?
 O5 C21 C20 113.6(7) . . ?
 O5 C21 C22 129.4(9) . . ?
 C22 C21 C20 117.1(7) . . ?
 C21 C22 H3 120.0 . . ?
 C21 C22 C23 120.0(8) . . ?
 C23 C22 H3 120.0 . . ?
 O6 C23 C22 129.9(9) . . ?
 O6 C23 C24 113.5(8) . . ?
 C22 C23 C24 116.6(7) . . ?
 F4 C24 C23 109.2(8) . . ?
 F5 C24 F4 106.1(7) . . ?
 F5 C24 F6 106.7(7) . . ?
 F5 C24 C23 115.6(7) . . ?
 F6 C24 F4 103.9(7) . . ?
 F6 C24 C23 114.3(10) . . ?
 F7 C25 F9 106.3(6) . . ?
 F7 C25 C26 110.6(9) . . ?
 F8 C25 F7 107.8(7) . . ?
 F8 C25 F9 107.1(6) . . ?
 F8 C25 C26 113.6(8) . . ?
 F9 C25 C26 111.0(8) . . ?
 O7 C26 C25 113.3(7) . . ?
 O7 C26 C27 129.7(9) . . ?
 C27 C26 C25 117.0(7) . . ?
 C26 C27 H8 120.0 . . ?
 C28 C27 C26 120.0(8) . . ?
 C28 C27 H8 120.0 . . ?
 O8 C28 C27 130.0(9) . . ?
 O8 C28 C29 112.9(8) . . ?
 C27 C28 C29 117.2(7) . . ?
 F10 C29 F12 106.0(7) . . ?
 F10 C29 C28 115.6(8) . . ?
 F11 C29 F10 107.2(7) . . ?
 F11 C29 F12 106.3(6) . . ?
 F11 C29 C28 110.4(10) . . ?
 F12 C29 C28 110.8(8) . . ?
 C21' O5' Dy1 135.0(11) . . ?
 C28' O8' Dy1 125.1(10) . . ?
 C26' O7' Dy1 133.5(12) . . ?
 C23' O6' Dy1 132.8(11) . . ?
 F1' C20' C21' 114.1(10) . . ?
 F1' C20' F2' 106.6(7) . . ?
 F1' C20' F3' 106.7(8) . . ?
 F2' C20' C21' 114.8(10) . . ?
 F3' C20' C21' 107.8(9) . . ?
 F3' C20' F2' 106.3(7) . . ?
 O5' C21' C20' 110.9(10) . . ?
 O5' C21' C22' 129.1(11) . . ?
 C22' C21' C20' 120.0(8) . . ?
 C21' C22' H3' 120.4 . . ?
 C21' C22' C23' 119.2(9) . . ?
 C23' C22' H3' 120.4 . . ?
 O6' C23' C22' 129.1(12) . . ?
 O6' C23' C24' 112.9(10) . . ?
 C22' C23' C24' 118.0(9) . . ?
 F4' C24' C23' 113.8(10) . . ?
 F4' C24' F5' 105.2(9) . . ?
 F4' C24' F6' 105.0(9) . . ?
 F5' C24' C23' 114.6(10) . . ?
 F5' C24' F6' 104.6(8) . . ?
 F6' C24' C23' 112.7(15) . . ?
 F7' C25' C26' 111.4(12) . . ?
 F8' C25' C26' 112.6(10) . . ?
 F8' C25' F7' 105.5(8) . . ?
 F8' C25' F9' 106.0(8) . . ?
 F9' C25' C26' 115.2(10) . . ?
 F9' C25' F7' 105.3(8) . . ?
 O7' C26' C25' 113.3(10) . . ?
 O7' C26' C27' 128.9(12) . . ?
 C27' C26' C25' 117.8(8) . . ?
 C26' C27' H8' 119.6 . . ?
 C26' C27' C28' 120.7(9) . . ?
 C28' C27' H8' 119.6 . . ?
 O8' C28' C27' 135.9(11) . . ?
 O8' C28' C29' 110.3(9) . . ?
 C27' C28' C29' 113.8(8) . . ?
 F10' C29' C28' 116.9(11) . . ?
 F11' C29' C28' 117.4(14) . . ?
 F11' C29' F10' 104.2(9) . . ?
 F11' C29' F12' 104.4(9) . . ?
 F12' C29' C28' 108.9(10) . . ?
 F12' C29' F10' 103.5(9) . . ?
 C31 O10 Dy1 132.7(4) . . ?
 C33 O9 Dy1 131.2(4) . . ?
 N4 O1 Dy1 138.3(4) . . ?
 N5 O2 Dy1 134.4(4) . . ?
 O1 N4 C6 128.1(5) . . ?
 O1 N4 C10 118.3(6) . . ?
 O1 N4 C10' 122.7(8) . . ?
 C6 N4 C10 112.3(6) . . ?
 C6 N4 C10' 107.1(8) . . ?
 O3 N2 C6 125.6(5) . . ?
 O3 N2 C8 123.2(6) . . ?
 O3 N2 C8' 121.2(8) . . ?
 C6 N2 C8 110.0(6) . . ?
 C6 N2 C8' 112.4(8) . . ?
 C1 N1 C5 118.3(6) . . ?
 O2 N5 C7 127.9(5) . . ?
 O2 N5 C11 118.6(5) . . ?
 C7 N5 C11 113.2(5) . . ?
 O4 N3 C7 126.5(6) . . ?
 O4 N3 C9 120.8(5) . . ?
 C7 N3 C9 112.2(5) . . ?
 F13 C30 F14 107.3(6) . . ?
 F13 C30 F15 107.4(6) . . ?
 F13 C30 C31 114.6(6) . . ?
 F14 C30 F15 106.5(6) . . ?
 F14 C30 C31 110.9(6) . . ?
 F15 C30 C31 109.8(5) . . ?
 O10 C31 C30 114.2(6) . . ?
 O10 C31 C32 127.7(6) . . ?
 C32 C31 C30 118.1(6) . . ?
 C31 C32 H13 119.3 . . ?
 C31 C32 C33 121.4(6) . . ?
 C33 C32 H13 119.3 . . ?
 O9 C33 C32 127.9(6) . . ?
 O9 C33 C34 113.2(6) . . ?
 C32 C33 C34 118.8(6) . . ?
 F16 C34 F17 108.2(6) . . ?
 F16 C34 C33 109.5(6) . . ?
 F17 C34 C33 112.8(6) . . ?
 F18 C34 F16 107.4(6) . . ?
 F18 C34 F17 107.8(6) . . ?
 F18 C34 C33 111.0(6) . . ?
 N4 C6 N2 107.4(5) . . ?
 N4 C6 C1 126.6(6) . . ?
 N2 C6 C1 126.0(6) . . ?
 N4 C10 C16 108.5(7) . . ?
 N4 C10 C8 96.9(6) . . ?
 C17 C10 N4 109.3(10) . . ?
 C17 C10 C16 111.3(7) . . ?
 C17 C10 C8 116.5(10) . . ?
 C16 C10 C8 113.2(8) . . ?
 C10 C17 H18A 109.5 . . ?
 C10 C17 H18B 109.5 . . ?
 C10 C17 H18C 109.5 . . ?
 H18A C17 H18B 109.5 . . ?
 H18A C17 H18C 109.5 . . ?
 H18B C17 H18C 109.5 . . ?
 C10 C16 H19A 109.5 . . ?
 C10 C16 H19B 109.5 . . ?
 C10 C16 H19C 109.5 . . ?
 H19A C16 H19B 109.5 . . ?
 H19A C16 H19C 109.5 . . ?
 H19B C16 H19C 109.5 . . ?
 N2 C8 C10 100.3(6) . . ?
 N2 C8 C12' 109.2(7) . . ?
 N2 C8 C13' 108.1(8) . . ?
 C12' C8 C10 112.7(8) . . ?
 C13' C8 C10 114.2(8) . . ?
 C13' C8 C12' 111.7(7) . . ?
 C8 C12' H21A 109.5 . . ?
 C8 C12' H21B 109.5 . . ?
 C8 C12' H21C 109.5 . . ?
 H21A C12' H21B 109.5 . . ?
 H21A C12' H21C 109.5 . . ?
 H21B C12' H21C 109.5 . . ?
 C8 C13' H22A 109.5 . . ?
 C8 C13' H22B 109.5 . . ?
 C8 C13' H22C 109.5 . . ?
 H22A C13' H22B 109.5 . . ?
 H22A C13' H22C 109.5 . . ?
 H22B C13' H22C 109.5 . . ?
 N4 C10' C17' 104(2) . . ?
 N4 C10' C16' 112.9(12) . . ?
 N4 C10' C8' 100.9(10) . . ?
 C17' C10' C16' 111.8(9) . . ?
 C17' C10' C8' 113(2) . . ?
 C16' C10' C8' 112.6(14) . . ?
 C10' C17' H18D 109.5 . . ?
 C10' C17' H18E 109.5 . . ?
 C10' C17' H18F 109.5 . . ?
 H18D C17' H18E 109.5 . . ?
 H18D C17' H18F 109.5 . . ?
 H18E C17' H18F 109.5 . . ?
 C10' C16' H19D 109.5 . . ?
 C10' C16' H19E 109.5 . . ?
 C10' C16' H19F 109.5 . . ?
 H19D C16' H19E 109.5 . . ?
 H19D C16' H19F 109.5 . . ?
 H19E C16' H19F 109.5 . . ?
 N2 C8' C10' 94.0(10) . . ?
 N2 C8' C12 109.5(12) . . ?
 N2 C8' C13 108.6(15) . . ?
 C12 C8' C10' 113.9(15) . . ?
 C13 C8' C10' 116.7(15) . . ?
 C13 C8' C12 112.4(9) . . ?
 C8' C12 H21D 109.5 . . ?
 C8' C12 H21E 109.5 . . ?
 C8' C12 H21F 109.5 . . ?
 H21D C12 H21E 109.5 . . ?
 H21D C12 H21F 109.5 . . ?
 H21E C12 H21F 109.5 . . ?
 C8' C13 H22D 109.5 . . ?
 C8' C13 H22E 109.5 . . ?
 C8' C13 H22F 109.5 . . ?
 H22D C13 H22E 109.5 . . ?
 H22D C13 H22F 109.5 . . ?
 H22E C13 H22F 109.5 . . ?
 N1 C1 C6 115.5(6) . . ?
 N1 C1 C2 123.9(6) . . ?
 C2 C1 C6 120.6(6) . . ?
 N1 C5 C4 121.5(6) . . ?
 N1 C5 C7 117.0(6) . . ?
 C4 C5 C7 121.5(6) . . ?
 C5 C4 H25 120.6 . . ?
 C3 C4 C5 118.7(6) . . ?
 C3 C4 H25 120.6 . . ?
 C4 C3 H26 119.8 . . ?
 C4 C3 C2 120.4(7) . . ?
 C2 C3 H26 119.8 . . ?
 C1 C2 H27 121.4 . . ?
 C3 C2 C1 117.2(6) . . ?
 C3 C2 H27 121.4 . . ?
 N5 C7 N3 108.2(6) . . ?
 N5 C7 C5 127.3(6) . . ?
 N3 C7 C5 124.4(6) . . ?
 N5 C11 C19 105.5(6) . . ?
 N5 C11 C9 100.9(5) . . ?
 C18 C11 N5 109.2(5) . . ?
 C18 C11 C19 111.7(7) . . ?
 C18 C11 C9 114.6(6) . . ?
 C19 C11 C9 114.0(6) . . ?
 C11 C18 H30A 109.5 . . ?
 C11 C18 H30B 109.5 . . ?
 C11 C18 H30C 109.5 . . ?
 H30A C18 H30B 109.5 . . ?
 H30A C18 H30C 109.5 . . ?
 H30B C18 H30C 109.5 . . ?
 C11 C19 H31A 109.5 . . ?
 C11 C19 H31B 109.5 . . ?
 C11 C19 H31C 109.5 . . ?
 H31A C19 H31B 109.5 . . ?
 H31A C19 H31C 109.5 . . ?
 H31B C19 H31C 109.5 . . ?
 N3 C9 C11 100.9(5) . . ?
 N3 C9 C14 109.1(6) . . ?
 N3 C9 C15 106.2(6) . . ?
 C14 C9 C11 115.0(6) . . ?
 C14 C9 C15 109.2(6) . . ?
 C15 C9 C11 115.5(6) . . ?
 C9 C14 H33A 109.5 . . ?
 C9 C14 H33B 109.5 . . ?
 C9 C14 H33C 109.5 . . ?
 H33A C14 H33B 109.5 . . ?
 H33A C14 H33C 109.5 . . ?
 H33B C14 H33C 109.5 . . ?
 C9 C15 H34A 109.5 . . ?
 C9 C15 H34B 109.5 . . ?
 C9 C15 H34C 109.5 . . ?
 H34A C15 H34B 109.5 . . ?
 H34A C15 H34C 109.5 . . ?
 H34B C15 H34C 109.5 . . ?
 O20 Dy2 O17 125.65(17) . . ?
 O19 Dy2 O20 72.88(17) . . ?
 O19 Dy2 O17 69.67(18) . . ?
 O19 Dy2 O15 84.69(17) . . ?
 O19 Dy2 O16 140.57(17) . . ?
 O19 Dy2 O11 77.49(16) . . ?
 O18 Dy2 O20 71.53(18) . . ?
 O18 Dy2 O19 91.03(19) . . ?
 O18 Dy2 O17 71.27(16) . . ?
 O18 Dy2 O15 143.14(16) . . ?
 O18 Dy2 O16 87.94(19) . . ?
 O18 Dy2 O12 78.40(17) . . ?
 O18 Dy2 O11 141.34(17) . . ?
 O15 Dy2 O20 139.92(16) . . ?
 O15 Dy2 O17 72.94(16) . . ?
 O15 Dy2 O16 73.24(16) . . ?
 O15 Dy2 O11 73.19(14) . . ?
 O16 Dy2 O20 142.31(17) . . ?
 O16 Dy2 O17 72.75(19) . . ?
 O12 Dy2 O20 71.80(17) . . ?
 O12 Dy2 O19 144.67(17) . . ?
 O12 Dy2 O17 134.71(18) . . ?
 O12 Dy2 O15 123.36(17) . . ?
 O12 Dy2 O16 73.33(17) . . ?
 O12 Dy2 O11 89.89(16) . . ?
 O11 Dy2 O20 69.81(15) . . ?
 O11 Dy2 O17 134.29(16) . . ?
 O11 Dy2 O16 124.02(16) . . ?
 C67 O20 Dy2 134.3(5) . . ?
 C65 O19 Dy2 135.4(5) . . ?
 C62 O18 Dy2 136.7(5) . . ?
 C60 O17 Dy2 135.7(5) . . ?
 C55 O15 Dy2 132.0(4) . . ?
 C57 O16 Dy2 132.3(5) . . ?
 N10 O12 Dy2 135.0(4) . . ?
 N9 O11 Dy2 138.0(4) . . ?
 O12 N10 C41 126.6(6) . . ?
 O12 N10 C45 119.9(6) . . ?
 C41 N10 C45 113.3(6) . . ?
 O14 N8 C41 126.3(6) . . ?
 O14 N8 C43 119.9(7) . . ?
 C41 N8 C43 113.4(7) . . ?
 C39 N6 C35 118.0(6) . . ?
 O11 N9 C40 127.8(6) . . ?
 O11 N9 C44 118.9(5) . . ?
 C40 N9 C44 112.7(5) . . ?
 O13 N7 C40 125.9(6) . . ?
 O13 N7 C42 120.9(5) . . ?
 C40 N7 C42 112.8(5) . . ?
 F34 C68 F35 108.5(9) . . ?
 F34 C68 C67 112.4(7) . . ?
 F36 C68 F34 105.3(8) . . ?
 F36 C68 F35 105.5(8) . . ?
 F36 C68 C67 114.4(9) . . ?
 F35 C68 C67 110.3(7) . . ?
 O20 C67 C68 115.8(7) . . ?
 O20 C67 C66 128.8(7) . . ?
 C66 C67 C68 115.4(7) . . ?
 C67 C66 H37 119.6 . . ?
 C65 C66 C67 120.8(8) . . ?
 C65 C66 H37 119.6 . . ?
 O19 C65 C66 127.4(8) . . ?
 O19 C65 C64 114.3(8) . . ?
 C66 C65 C64 118.3(8) . . ?
 F32 C64 C65 111.8(9) . . ?
 F31 C64 F32 105.2(9) . . ?
 F31 C64 C65 113.8(8) . . ?
 F33 C64 F32 102.5(9) . . ?
 F33 C64 F31 110.1(10) . . ?
 F33 C64 C65 112.5(9) . . ?
 F30 C63 F28 108.3(12) . . ?
 F30 C63 F29 107.0(10) . . ?
 F30 C63 C62 110.3(9) . . ?
 F28 C63 F29 107.7(10) . . ?
 F28 C63 C62 111.3(9) . . ?
 F29 C63 C62 112.0(9) . . ?
 O18 C62 C63 113.2(8) . . ?
 O18 C62 C61 127.5(8) . . ?
 C61 C62 C63 119.2(8) . . ?
 C62 C61 H42 119.8 . . ?
 C62 C61 C60 120.3(8) . . ?
 C60 C61 H42 119.8 . . ?
 O17 C60 C61 126.4(7) . . ?
 O17 C60 C59 115.2(8) . . ?
 C61 C60 C59 118.5(8) . . ?
 F27 C59 F26 107.8(8) . . ?
 F27 C59 F25 107.5(9) . . ?
 F27 C59 C60 110.6(10) . . ?
 F26 C59 C60 110.7(8) . . ?
 F25 C59 F26 104.5(10) . . ?
 F25 C59 C60 115.3(8) . . ?
 F21 C54 F20 106.6(7) . . ?
 F21 C54 F19 107.8(7) . . ?
 F21 C54 C55 113.9(8) . . ?
 F20 C54 F19 106.2(8) . . ?
 F20 C54 C55 110.4(6) . . ?
 F19 C54 C55 111.5(7) . . ?
 O15 C55 C54 112.2(7) . . ?
 O15 C55 C56 129.1(7) . . ?
 C56 C55 C54 118.6(7) . . ?
 C55 C56 H47 119.3 . . ?
 C55 C56 C57 121.4(7) . . ?
 C57 C56 H47 119.3 . . ?
 O16 C57 C56 127.2(8) . . ?
 O16 C57 C58 113.2(7) . . ?
 C56 C57 C58 119.6(7) . . ?
 F24 C58 C57 113.0(7) . . ?
 F23 C58 F24 106.4(9) . . ?
 F23 C58 C57 111.3(7) . . ?
 F22 C58 F24 108.2(7) . . ?
 F22 C58 F23 107.4(8) . . ?
 F22 C58 C57 110.3(8) . . ?
 N9 C40 N7 107.4(6) . . ?
 N9 C40 C35 127.3(6) . . ?
 N7 C40 C35 125.4(6) . . ?
 N9 C44 C50 105.8(5) . . ?
 N9 C44 C51 110.6(6) . . ?
 N9 C44 C42 100.4(5) . . ?
 C50 C44 C42 113.0(6) . . ?
 C51 C44 C50 110.1(6) . . ?
 C51 C44 C42 116.0(6) . . ?
 C44 C50 H52A 109.5 . . ?
 C44 C50 H52B 109.5 . . ?
 C44 C50 H52C 109.5 . . ?
 H52A C50 H52B 109.5 . . ?
 H52A C50 H52C 109.5 . . ?
 H52B C50 H52C 109.5 . . ?
 C44 C51 H53A 109.5 . . ?
 C44 C51 H53B 109.5 . . ?
 C44 C51 H53C 109.5 . . ?
 H53A C51 H53B 109.5 . . ?
 H53A C51 H53C 109.5 . . ?
 H53B C51 H53C 109.5 . . ?
 N7 C42 C44 100.1(5) . . ?
 N7 C42 C46 111.7(6) . . ?
 N7 C42 C47 105.6(6) . . ?
 C46 C42 C44 114.8(6) . . ?
 C46 C42 C47 110.3(6) . . ?
 C47 C42 C44 113.7(6) . . ?
 C42 C46 H55A 109.5 . . ?
 C42 C46 H55B 109.5 . . ?
 C42 C46 H55C 109.5 . . ?
 H55A C46 H55B 109.5 . . ?
 H55A C46 H55C 109.5 . . ?
 H55B C46 H55C 109.5 . . ?
 C42 C47 H56A 109.5 . . ?
 C42 C47 H56B 109.5 . . ?
 C42 C47 H56C 109.5 . . ?
 H56A C47 H56B 109.5 . . ?
 H56A C47 H56C 109.5 . . ?
 H56B C47 H56C 109.5 . . ?
 N6 C35 C40 116.7(6) . . ?
 N6 C35 C36 122.3(7) . . ?
 C36 C35 C40 121.0(6) . . ?
 N6 C39 C38 123.3(6) . . ?
 N6 C39 C41 117.4(6) . . ?
 C38 C39 C41 119.3(7) . . ?
 C39 C38 H59 120.8 . . ?
 C37 C38 C39 118.3(7) . . ?
 C37 C38 H59 120.8 . . ?
 C38 C37 H60 120.1 . . ?
 C38 C37 C36 119.8(7) . . ?
 C36 C37 H60 120.1 . . ?
 C35 C36 H61 120.8 . . ?
 C37 C36 C35 118.4(6) . . ?
 C37 C36 H61 120.8 . . ?
 N10 C41 N8 108.3(6) . . ?
 N10 C41 C39 127.3(7) . . ?
 N8 C41 C39 124.4(7) . . ?
 N10 C45 C52 105.0(7) . . ?
 N10 C45 C53 108.9(6) . . ?
 N10 C45 C43 102.3(6) . . ?
 C52 C45 C43 113.8(8) . . ?
 C53 C45 C52 109.1(8) . . ?
 C53 C45 C43 116.8(8) . . ?
 C45 C52 H64A 109.5 . . ?
 C45 C52 H64B 109.5 . . ?
 C45 C52 H64C 109.5 . . ?
 H64A C52 H64B 109.5 . . ?
 H64A C52 H64C 109.5 . . ?
 H64B C52 H64C 109.5 . . ?
 C45 C53 H65A 109.5 . . ?
 C45 C53 H65B 109.5 . . ?
 C45 C53 H65C 109.5 . . ?
 H65A C53 H65B 109.5 . . ?
 H65A C53 H65C 109.5 . . ?
 H65B C53 H65C 109.5 . . ?
 N8 C43 C45 101.1(6) . . ?
 N8 C43 C48 107.7(7) . . ?
 N8 C43 C49 105.9(8) . . ?
 C48 C43 C45 116.1(9) . . ?
 C49 C43 C45 115.4(7) . . ?
 C49 C43 C48 109.6(9) . . ?
 C43 C48 H67A 109.5 . . ?
 C43 C48 H67B 109.5 . . ?
 C43 C48 H67C 109.5 . . ?
 H67A C48 H67B 109.5 . . ?
 H67A C48 H67C 109.5 . . ?
 H67B C48 H67C 109.5 . . ?
 C43 C49 H68A 109.5 . . ?
 C43 C49 H68B 109.5 . . ?
 C43 C49 H68C 109.5 . . ?
 H68A C49 H68B 109.5 . . ?
 H68A C49 H68C 109.5 . . ?
 H68B C49 H68C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C70 C69 H69A 109.5 . . ?
 C70 C69 H69B 109.5 . . ?
 C70 C69 H69C 109.5 . . ?
 C69 C70 H70A 112.2 . . ?
 C69 C70 H70B 112.2 . . ?
 H70A C70 H70B 109.8 . . ?
 C71 C70 C69 97.9(12) . . ?
 C71 C70 H70A 112.2 . . ?
 C71 C70 H70B 112.2 . . ?
 C70 C71 H71A 110.0 . . ?
 C70 C71 H71B 110.0 . . ?
 C70 C71 C72 108.6(11) . . ?
 H71A C71 H71B 108.4 . . ?
 C72 C71 H71A 110.0 . . ?
 C72 C71 H71B 110.0 . . ?
 C71 C72 H72A 108.1 . . ?
 C71 C72 H72B 108.1 . . ?
 H72A C72 H72B 107.3 . . ?
 C73 C72 C71 116.6(11) . . ?
 C73 C72 H72A 108.1 . . ?
 C73 C72 H72B 108.1 . . ?
 C72 C73 H73A 109.3 . . ?
 C72 C73 H73B 109.3 . . ?
 C72 C73 C74 111.8(13) . . ?
 H73A C73 H73B 107.9 . . ?
 C74 C73 H73A 109.3 . . ?
 C74 C73 H73B 109.3 . . ?
 C73 C74 H74A 110.9 . . ?
 C73 C74 H74B 110.9 . . ?
 C73 C74 C75 104.2(16) . . ?
 H74A C74 H74B 108.9 . . ?
 C75 C74 H74A 110.9 . . ?
 C75 C74 H74B 110.9 . . ?
 C74 C75 H75A 109.5 . . ?
 C74 C75 H75B 109.5 . . ?
 C74 C75 H75C 109.5 . . ?
 H75A C75 H75B 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
 Dy1 O5 C21 C20 158.8(7) . . . . ?
 Dy1 O5 C21 C22 -21.2(7) . . . . ?
 Dy1 O6 C23 C22 20.3(7) . . . . ?
 Dy1 O6 C23 C24 -159.8(7) . . . . ?
 Dy1 O7 C26 C25 -177.1(7) . . . . ?
 Dy1 O7 C26 C27 2.9(7) . . . . ?
 Dy1 O8 C28 C27 -3.0(7) . . . . ?
 Dy1 O8 C28 C29 177.0(7) . . . . ?
 Dy1 O5' C21' C20' -163.1(11) . . . . ?
 Dy1 O5' C21' C22' 16.9(11) . . . . ?
 Dy1 O8' C28' C27' 1.8(9) . . . . ?
 Dy1 O8' C28' C29' -178.2(9) . . . . ?
 Dy1 O7' C26' C25' 178.0(11) . . . . ?
 Dy1 O7' C26' C27' -2.0(11) . . . . ?
 Dy1 O6' C23' C22' -15.9(10) . . . . ?
 Dy1 O6' C23' C24' 164.1(10) . . . . ?
 Dy1 O10 C31 C30 161.8(4) . . . . ?
 Dy1 O10 C31 C32 -20.9(10) . . . . ?
 Dy1 O9 C33 C32 16.3(11) . . . . ?
 Dy1 O9 C33 C34 -167.9(4) . . . . ?
 Dy1 O1 N4 C6 -52.4(10) . . . . ?
 Dy1 O1 N4 C10 112.9(6) . . . . ?
 Dy1 O1 N4 C10' 146.4(8) . . . . ?
 Dy1 O2 N5 C7 53.1(9) . . . . ?
 Dy1 O2 N5 C11 -119.2(6) . . . . ?
 F1 C20 C21 O5 -37.6(6) . . . . ?
 F1 C20 C21 C22 142.4(6) . . . . ?
 F2 C20 C21 O5 77.6(6) . . . . ?
 F2 C20 C21 C22 -102.4(6) . . . . ?
 F3 C20 C21 O5 -166.7(7) . . . . ?
 F3 C20 C21 C22 13.3(7) . . . . ?
 F7 C25 C26 O7 77.0(7) . . . . ?
 F7 C25 C26 C27 -103.0(7) . . . . ?
 F8 C25 C26 O7 -161.6(7) . . . . ?
 F8 C25 C26 C27 18.4(7) . . . . ?
 F9 C25 C26 O7 -40.8(6) . . . . ?
 F9 C25 C26 C27 139.2(6) . . . . ?
 O5 C21 C22 C23 0.01(8) . . . . ?
 O6 C23 C24 F4 -148.0(7) . . . . ?
 O6 C23 C24 F5 92.4(8) . . . . ?
 O6 C23 C24 F6 -32.1(6) . . . . ?
 O7 C26 C27 C28 -0.01(8) . . . . ?
 O8 C28 C29 F10 168.5(8) . . . . ?
 O8 C28 C29 F11 -69.6(7) . . . . ?
 O8 C28 C29 F12 47.9(6) . . . . ?
 C20 C21 C22 C23 -179.99(5) . . . . ?
 C21 C22 C23 O6 -0.06(15) . . . . ?
 C21 C22 C23 C24 -179.97(6) . . . . ?
 C22 C23 C24 F4 31.9(7) . . . . ?
 C22 C23 C24 F5 -87.6(7) . . . . ?
 C22 C23 C24 F6 147.8(6) . . . . ?
 C25 C26 C27 C28 180.00(5) . . . . ?
 C26 C27 C28 O8 0.01(15) . . . . ?
 C26 C27 C28 C29 179.99(6) . . . . ?
 C27 C28 C29 F10 -11.5(8) . . . . ?
 C27 C28 C29 F11 110.4(7) . . . . ?
 C27 C28 C29 F12 -132.1(6) . . . . ?
 O5' C21' C22' C23' 0.00(9) . . . . ?
 O8' C28' C29' F10' 157.4(10) . . . . ?
 O8' C28' C29' F11' 32.5(8) . . . . ?
 O8' C28' C29' F12' -85.9(9) . . . . ?
 O7' C26' C27' C28' 0.00(9) . . . . ?
 O6' C23' C24' F4' 157.7(10) . . . . ?
 O6' C23' C24' F5' -81.1(9) . . . . ?
 O6' C23' C24' F6' 38.3(8) . . . . ?
 C20' C21' C22' C23' 180.00(5) . . . . ?
 C21' C22' C23' O6' -0.01(15) . . . . ?
 C21' C22' C23' C24' 180.00(7) . . . . ?
 C22' C23' C24' F4' -22.3(10) . . . . ?
 C22' C23' C24' F5' 98.9(9) . . . . ?
 C22' C23' C24' F6' -141.7(8) . . . . ?
 C25' C26' C27' C28' 180.00(5) . . . . ?
 C26' C27' C28' O8' 0.01(17) . . . . ?
 C26' C27' C28' C29' 180.00(6) . . . . ?
 C27' C28' C29' F10' -22.6(10) . . . . ?
 C27' C28' C29' F11' -147.5(8) . . . . ?
 C27' C28' C29' F12' 94.1(9) . . . . ?
 F1' C20' C21' O5' -170.9(9) . . . . ?
 F1' C20' C21' C22' 9.1(9) . . . . ?
 F2' C20' C21' O5' -47.4(8) . . . . ?
 F2' C20' C21' C22' 132.6(8) . . . . ?
 F3' C20' C21' O5' 70.8(8) . . . . ?
 F3' C20' C21' C22' -109.2(8) . . . . ?
 F7' C25' C26' O7' -71.8(9) . . . . ?
 F7' C25' C26' C27' 108.2(9) . . . . ?
 F8' C25' C26' O7' 46.5(9) . . . . ?
 F8' C25' C26' C27' -133.5(9) . . . . ?
 F9' C25' C26' O7' 168.3(10) . . . . ?
 F9' C25' C26' C27' -11.7(10) . . . . ?
 F13 C30 C31 O10 -175.6(6) . . . . ?
 F13 C30 C31 C32 6.8(9) . . . . ?
 F14 C30 C31 O10 -53.9(8) . . . . ?
 F14 C30 C31 C32 128.5(7) . . . . ?
 F15 C30 C31 O10 63.5(7) . . . . ?
 F15 C30 C31 C32 -114.1(7) . . . . ?
 O10 C31 C32 C33 -1.7(11) . . . . ?
 O9 C33 C34 F16 -67.6(8) . . . . ?
 O9 C33 C34 F17 171.9(6) . . . . ?
 O9 C33 C34 F18 50.8(8) . . . . ?
 O1 N4 C6 N2 -179.8(6) . . . . ?
 O1 N4 C6 C1 -0.8(11) . . . . ?
 O1 N4 C10 C17 39.8(10) . . . . ?
 O1 N4 C10 C16 -81.7(9) . . . . ?
 O1 N4 C10 C8 161.1(6) . . . . ?
 O1 N4 C10' C17' -40.0(17) . . . . ?
 O1 N4 C10' C16' 81.6(14) . . . . ?
 O1 N4 C10' C8' -158.0(9) . . . . ?
 O3 N2 C6 N4 178.2(6) . . . . ?
 O3 N2 C6 C1 -0.8(11) . . . . ?
 O3 N2 C8 C10 162.3(7) . . . . ?
 O3 N2 C8 C12' -79.1(9) . . . . ?
 O3 N2 C8 C13' 42.5(10) . . . . ?
 O3 N2 C8' C10' -156.4(9) . . . . ?
 O3 N2 C8' C12 86.6(14) . . . . ?
 O3 N2 C8' C13 -36.4(16) . . . . ?
 O2 N5 C7 N3 -179.7(6) . . . . ?
 O2 N5 C7 C5 2.7(11) . . . . ?
 O2 N5 C11 C18 -47.7(8) . . . . ?
 O2 N5 C11 C19 72.4(7) . . . . ?
 O2 N5 C11 C9 -168.7(5) . . . . ?
 O4 N3 C7 N5 179.8(6) . . . . ?
 O4 N3 C7 C5 -2.4(11) . . . . ?
 O4 N3 C9 C11 -168.9(6) . . . . ?
 O4 N3 C9 C14 -47.3(9) . . . . ?
 O4 N3 C9 C15 70.3(8) . . . . ?
 N4 C6 C1 N1 -19.5(10) . . . . ?
 N4 C6 C1 C2 159.4(7) . . . . ?
 N4 C10 C8 N2 33.1(7) . . . . ?
 N4 C10 C8 C12' -82.9(8) . . . . ?
 N4 C10 C8 C13' 148.4(8) . . . . ?
 N4 C10' C8' N2 -38.9(12) . . . . ?
 N4 C10' C8' C12 74.5(14) . . . . ?
 N4 C10' C8' C13 -152.0(14) . . . . ?
 N2 C6 C1 N1 159.2(6) . . . . ?
 N2 C6 C1 C2 -21.9(10) . . . . ?
 N1 C1 C2 C3 0.4(10) . . . . ?
 N1 C5 C4 C3 0.4(10) . . . . ?
 N1 C5 C7 N5 17.9(10) . . . . ?
 N1 C5 C7 N3 -159.4(6) . . . . ?
 N5 C11 C9 N3 -19.8(6) . . . . ?
 N5 C11 C9 C14 -137.1(6) . . . . ?
 N5 C11 C9 C15 94.2(7) . . . . ?
 C30 C31 C32 C33 175.5(6) . . . . ?
 C31 C32 C33 O9 3.7(12) . . . . ?
 C31 C32 C33 C34 -171.9(7) . . . . ?
 C32 C33 C34 F16 108.6(7) . . . . ?
 C32 C33 C34 F17 -11.9(10) . . . . ?
 C32 C33 C34 F18 -133.1(7) . . . . ?
 C6 N4 C10 C17 -152.7(8) . . . . ?
 C6 N4 C10 C16 85.8(8) . . . . ?
 C6 N4 C10 C8 -31.4(8) . . . . ?
 C6 N4 C10' C17' 155.3(14) . . . . ?
 C6 N4 C10' C16' -83.0(13) . . . . ?
 C6 N4 C10' C8' 37.4(12) . . . . ?
 C6 N2 C8 C10 -29.7(8) . . . . ?
 C6 N2 C8 C12' 88.8(8) . . . . ?
 C6 N2 C8 C13' -149.5(7) . . . . ?
 C6 N2 C8' C10' 33.6(12) . . . . ?
 C6 N2 C8' C12 -83.5(13) . . . . ?
 C6 N2 C8' C13 153.5(12) . . . . ?
 C6 C1 C2 C3 -178.5(6) . . . . ?
 C10 N4 C6 N2 14.2(8) . . . . ?
 C10 N4 C6 C1 -166.8(6) . . . . ?
 C10 N4 C10' C17' 50(2) . . . . ?
 C10 N4 C10' C16' 172(2) . . . . ?
 C10 N4 C10' C8' -67.8(15) . . . . ?
 C17 C10 C8 N2 148.7(10) . . . . ?
 C17 C10 C8 C12' 32.7(12) . . . . ?
 C17 C10 C8 C13' -96.0(12) . . . . ?
 C16 C10 C8 N2 -80.4(8) . . . . ?
 C16 C10 C8 C12' 163.7(8) . . . . ?
 C16 C10 C8 C13' 34.9(10) . . . . ?
 C8 N2 C6 N4 10.5(8) . . . . ?
 C8 N2 C6 C1 -168.4(6) . . . . ?
 C8 N2 C8' C10' -54(2) . . . . ?
 C8 N2 C8' C12 -171(3) . . . . ?
 C8 N2 C8' C13 66(3) . . . . ?
 C10' N4 C6 N2 -16.2(9) . . . . ?
 C10' N4 C6 C1 162.7(8) . . . . ?
 C10' N4 C10 C17 -67.4(18) . . . . ?
 C10' N4 C10 C16 171(2) . . . . ?
 C10' N4 C10 C8 53.9(16) . . . . ?
 C17' C10' C8' N2 -150.1(18) . . . . ?
 C17' C10' C8' C12 -37(2) . . . . ?
 C17' C10' C8' C13 97(2) . . . . ?
 C16' C10' C8' N2 81.7(13) . . . . ?
 C16' C10' C8' C12 -164.9(13) . . . . ?
 C16' C10' C8' C13 -31.4(18) . . . . ?
 C8' N2 C6 N4 -12.3(10) . . . . ?
 C8' N2 C6 C1 168.7(9) . . . . ?
 C8' N2 C8 C10 71(2) . . . . ?
 C8' N2 C8 C12' -171(3) . . . . ?
 C8' N2 C8 C13' -49(2) . . . . ?
 C1 N1 C5 C4 -1.1(9) . . . . ?
 C1 N1 C5 C7 178.5(6) . . . . ?
 C5 N1 C1 C6 179.6(6) . . . . ?
 C5 N1 C1 C2 0.8(10) . . . . ?
 C5 C4 C3 C2 0.8(11) . . . . ?
 C4 C5 C7 N5 -162.5(7) . . . . ?
 C4 C5 C7 N3 20.2(10) . . . . ?
 C4 C3 C2 C1 -1.2(10) . . . . ?
 C7 N5 C11 C18 138.9(7) . . . . ?
 C7 N5 C11 C19 -100.9(7) . . . . ?
 C7 N5 C11 C9 17.9(7) . . . . ?
 C7 N3 C9 C11 18.3(7) . . . . ?
 C7 N3 C9 C14 139.8(6) . . . . ?
 C7 N3 C9 C15 -102.5(7) . . . . ?
 C7 C5 C4 C3 -179.2(6) . . . . ?
 C11 N5 C7 N3 -7.1(8) . . . . ?
 C11 N5 C7 C5 175.3(6) . . . . ?
 C18 C11 C9 N3 -136.9(6) . . . . ?
 C18 C11 C9 C14 105.8(8) . . . . ?
 C18 C11 C9 C15 -22.9(9) . . . . ?
 C19 C11 C9 N3 92.8(6) . . . . ?
 C19 C11 C9 C14 -24.5(9) . . . . ?
 C19 C11 C9 C15 -153.2(6) . . . . ?
 C9 N3 C7 N5 -7.8(8) . . . . ?
 C9 N3 C7 C5 169.9(6) . . . . ?
 Dy2 O20 C67 C68 170.9(5) . . . . ?
 Dy2 O20 C67 C66 -8.2(14) . . . . ?
 Dy2 O19 C65 C66 2.4(13) . . . . ?
 Dy2 O19 C65 C64 -178.8(6) . . . . ?
 Dy2 O18 C62 C63 -173.0(7) . . . . ?
 Dy2 O18 C62 C61 9.5(18) . . . . ?
 Dy2 O17 C60 C61 -10.0(16) . . . . ?
 Dy2 O17 C60 C59 169.4(7) . . . . ?
 Dy2 O15 C55 C54 165.0(5) . . . . ?
 Dy2 O15 C55 C56 -17.7(12) . . . . ?
 Dy2 O16 C57 C56 16.4(12) . . . . ?
 Dy2 O16 C57 C58 -166.4(5) . . . . ?
 Dy2 O12 N10 C41 55.1(9) . . . . ?
 Dy2 O12 N10 C45 -119.4(6) . . . . ?
 Dy2 O11 N9 C40 -47.2(9) . . . . ?
 Dy2 O11 N9 C44 123.2(6) . . . . ?
 F34 C68 C67 O20 22.3(12) . . . . ?
 F34 C68 C67 C66 -158.5(9) . . . . ?
 F36 C68 C67 O20 142.4(9) . . . . ?
 F36 C68 C67 C66 -38.5(12) . . . . ?
 F35 C68 C67 O20 -98.9(10) . . . . ?
 F35 C68 C67 C66 80.2(11) . . . . ?
 F30 C63 C62 O18 59.4(13) . . . . ?
 F30 C63 C62 C61 -122.9(11) . . . . ?
 F28 C63 C62 O18 -60.9(14) . . . . ?
 F28 C63 C62 C61 116.8(12) . . . . ?
 F29 C63 C62 O18 178.4(10) . . . . ?
 F29 C63 C62 C61 -3.9(16) . . . . ?
 F21 C54 C55 O15 178.3(7) . . . . ?
 F21 C54 C55 C56 0.7(11) . . . . ?
 F20 C54 C55 O15 58.4(10) . . . . ?
 F20 C54 C55 C56 -119.2(8) . . . . ?
 F19 C54 C55 O15 -59.4(9) . . . . ?
 F19 C54 C55 C56 123.0(8) . . . . ?
 O20 C67 C66 C65 2.5(16) . . . . ?
 O19 C65 C64 F32 166.6(8) . . . . ?
 O19 C65 C64 F31 47.5(12) . . . . ?
 O19 C65 C64 F33 -78.6(11) . . . . ?
 O18 C62 C61 C60 4.1(18) . . . . ?
 O17 C60 C59 F27 64.0(12) . . . . ?
 O17 C60 C59 F26 -55.5(13) . . . . ?
 O17 C60 C59 F25 -173.8(10) . . . . ?
 O15 C55 C56 C57 0.0(14) . . . . ?
 O16 C57 C58 F24 -172.2(8) . . . . ?
 O16 C57 C58 F23 -52.5(10) . . . . ?
 O16 C57 C58 F22 66.6(10) . . . . ?
 O12 N10 C41 N8 178.2(6) . . . . ?
 O12 N10 C41 C39 -3.2(11) . . . . ?
 O12 N10 C45 C52 68.8(8) . . . . ?
 O12 N10 C45 C53 -47.9(9) . . . . ?
 O12 N10 C45 C43 -172.1(6) . . . . ?
 O14 N8 C41 N10 -174.9(7) . . . . ?
 O14 N8 C41 C39 6.5(12) . . . . ?
 O14 N8 C43 C45 -177.1(7) . . . . ?
 O14 N8 C43 C48 -54.9(11) . . . . ?
 O14 N8 C43 C49 62.3(9) . . . . ?
 O11 N9 C40 N7 -179.5(5) . . . . ?
 O11 N9 C40 C35 -0.1(10) . . . . ?
 O11 N9 C44 C50 -76.4(7) . . . . ?
 O11 N9 C44 C51 42.9(7) . . . . ?
 O11 N9 C44 C42 165.9(5) . . . . ?
 O13 N7 C40 N9 -178.8(6) . . . . ?
 O13 N7 C40 C35 1.8(10) . . . . ?
 O13 N7 C42 C44 165.3(5) . . . . ?
 O13 N7 C42 C46 43.5(8) . . . . ?
 O13 N7 C42 C47 -76.4(7) . . . . ?
 N10 C45 C43 N8 -12.3(8) . . . . ?
 N10 C45 C43 C48 -128.4(8) . . . . ?
 N10 C45 C43 C49 101.4(8) . . . . ?
 N6 C35 C36 C37 0.8(10) . . . . ?
 N6 C39 C38 C37 0.9(12) . . . . ?
 N6 C39 C41 N10 24.4(11) . . . . ?
 N6 C39 C41 N8 -157.2(7) . . . . ?
 N9 C40 C35 N6 -23.9(10) . . . . ?
 N9 C40 C35 C36 155.9(6) . . . . ?
 N9 C44 C42 N7 24.0(6) . . . . ?
 N9 C44 C42 C46 143.7(6) . . . . ?
 N9 C44 C42 C47 -88.1(7) . . . . ?
 N7 C40 C35 N6 155.4(6) . . . . ?
 N7 C40 C35 C36 -24.8(10) . . . . ?
 C68 C67 C66 C65 -176.5(9) . . . . ?
 C67 C66 C65 O19 0.4(15) . . . . ?
 C67 C66 C65 C64 -178.3(9) . . . . ?
 C66 C65 C64 F32 -14.5(14) . . . . ?
 C66 C65 C64 F31 -133.6(10) . . . . ?
 C66 C65 C64 F33 100.2(12) . . . . ?
 C63 C62 C61 C60 -173.3(10) . . . . ?
 C62 C61 C60 O17 -3.7(17) . . . . ?
 C62 C61 C60 C59 176.9(10) . . . . ?
 C61 C60 C59 F27 -116.6(10) . . . . ?
 C61 C60 C59 F26 124.0(10) . . . . ?
 C61 C60 C59 F25 5.6(16) . . . . ?
 C54 C55 C56 C57 177.2(8) . . . . ?
 C55 C56 C57 O16 0.6(14) . . . . ?
 C55 C56 C57 C58 -176.4(8) . . . . ?
 C56 C57 C58 F24 5.3(12) . . . . ?
 C56 C57 C58 F23 125.0(8) . . . . ?
 C56 C57 C58 F22 -115.9(9) . . . . ?
 C40 N9 C44 C50 95.4(6) . . . . ?
 C40 N9 C44 C51 -145.3(6) . . . . ?
 C40 N9 C44 C42 -22.3(7) . . . . ?
 C40 N7 C42 C44 -21.7(7) . . . . ?
 C40 N7 C42 C46 -143.6(6) . . . . ?
 C40 N7 C42 C47 96.5(7) . . . . ?
 C40 C35 C36 C37 -179.0(6) . . . . ?
 C44 N9 C40 N7 9.6(7) . . . . ?
 C44 N9 C40 C35 -171.0(6) . . . . ?
 C50 C44 C42 N7 -88.2(7) . . . . ?
 C50 C44 C42 C46 31.4(9) . . . . ?
 C50 C44 C42 C47 159.7(7) . . . . ?
 C51 C44 C42 N7 143.2(6) . . . . ?
 C51 C44 C42 C46 -97.1(8) . . . . ?
 C51 C44 C42 C47 31.1(9) . . . . ?
 C42 N7 C40 N9 8.7(7) . . . . ?
 C42 N7 C40 C35 -170.7(6) . . . . ?
 C35 N6 C39 C38 0.1(11) . . . . ?
 C35 N6 C39 C41 -179.6(6) . . . . ?
 C39 N6 C35 C40 178.9(6) . . . . ?
 C39 N6 C35 C36 -0.9(10) . . . . ?
 C39 C38 C37 C36 -1.0(11) . . . . ?
 C38 C39 C41 N10 -155.3(7) . . . . ?
 C38 C39 C41 N8 23.1(11) . . . . ?
 C38 C37 C36 C35 0.2(11) . . . . ?
 C41 N10 C45 C52 -106.3(8) . . . . ?
 C41 N10 C45 C53 136.9(7) . . . . ?
 C41 N10 C45 C43 12.7(8) . . . . ?
 C41 N8 C43 C45 9.7(9) . . . . ?
 C41 N8 C43 C48 131.9(8) . . . . ?
 C41 N8 C43 C49 -110.9(8) . . . . ?
 C41 C39 C38 C37 -179.5(7) . . . . ?
 C45 N10 C41 N8 -7.0(8) . . . . ?
 C45 N10 C41 C39 171.6(7) . . . . ?
 C52 C45 C43 N8 100.4(7) . . . . ?
 C52 C45 C43 C48 -15.7(10) . . . . ?
 C52 C45 C43 C49 -145.9(7) . . . . ?
 C53 C45 C43 N8 -131.0(7) . . . . ?
 C53 C45 C43 C48 112.9(9) . . . . ?
 C53 C45 C43 C49 -17.3(10) . . . . ?
 C43 N8 C41 N10 -2.2(9) . . . . ?
 C43 N8 C41 C39 179.1(7) . . . . ?
 C69 C70 C71 C72 -172.8(12) . . . . ?
 C70 C71 C72 C73 170.0(13) . . . . ?
 C71 C72 C73 C74 -172.8(14) . . . . ?
 C72 C73 C74 C75 169.1(15) . . . . ?  
  
#=== 