# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Dy
_database_code_depnum_ccdc_archive 'CCDC 2395551'
loop_
_audit_author_name
_audit_author_address
'yan zhou'
;NANKAI UNIVERSITY
China
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        3-Dy
_chemical_formula_moiety         'C79 H47 Dy3 F54 N8 O22'
_chemical_formula_sum            'C79 H47 Dy3 F54 N8 O22'
_chemical_formula_weight         2973.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.6512(5)
_cell_length_b                   16.6417(6)
_cell_length_c                   27.8412(10)
_cell_angle_alpha                93.091(3)
_cell_angle_beta                 93.967(3)
_cell_angle_gamma                111.555(3)
_cell_volume                     5418.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19545
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      32.2620
_cell_measurement_theta_min      1.7850
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2874
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45275
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    5.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  60.00   1.00    5.00    --  -30.00  45.00  90.00  180
  3  ω   -120.00  60.00   1.00    5.00    --  -30.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16063
_reflns_number_total             19739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         19739
_refine_ls_number_restraints     1841
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+104.2513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H14A-H16C
 2.35 with sigma of 0.01
 H32A-H34C
 2.35 with sigma of 0.01
 C22-C21 = C21-C20 = C20-C19 = C19-C18 = C5-C4 = C4-C3 = C3-C2 = C2-C1
 1.33 with sigma of 0.01
 C9-C10 = C9-C8 = C6-C10 = C7-C6 = C26-C25 = C25-C24 = C24-C23 = C27-C23
 1.33 with sigma of 0.01
 C17-C12 = C16-C12 = C15-C13 = C14-C13 = C33-C29 = C34-C29 = C32-C30 = C31-C30
 1.54 with sigma of 0.01
 C66-C65 = C69-C68 = C74-C73 = C71-C70 = C79-C78 = C56-C55 = C54-C53 = C36-C35
 = C44-C43 = C41-C40 = C49-C48
 1.51 with sigma of 0.001
 F33-C70 = F31-C70 = F32-C70 = F19-C75 = F21-C75 = F20-C75 = F25-C65 = F27-C65
 = F26-C65 = F23-C79 = F30B-C69 = F30A-C69 = F29B-C69 = F29A-C69 = F28B-C69 =
 F18-C39 = F16-C39 = F17-C39 = F12-C44 = F10-C44 = F11-C44 = F7-C40 = F9-C40 =
 F8-C40 = F3-C49 = F2-C49 = F1-C49 = F4-C45 = F5-C45 = F6-C45 = F13-C35 = F15-
 C35 = F14-C35 = F22-C79 = F24-C79 = F53-C60 = F54-C60 = F52-C60 = F42-C50 =
 F41-C50 = F40-C50 = F38-C54 = F49-C64 = F51-C64 = F50-C64 = F43-C59 = F45-C59 =
  F44-C59 = F34-C74 = F35-C74 = F36-C74 = F48-C55 = F46-C55 = F47-C55
 1.35 with sigma of 0.001
 N7-C28 = N5-C11 = N3-C5 = N2-C27 = N2-C26
 1.36 with sigma of 0.01
 C43-C42 = C37-C36 = C48-C47 = C78-C77 = C67-C66 = C68-C67 = C72-C71 = C52-C51
 = C53-C52 = C57-C56 = C58-C57 = C62-C61
 1.39 with sigma of 0.01
 C69-F28A \\sim C69-F29A \\sim C69-F30A
 with sigma of 0.01
 C69-F28B \\sim C69-F29B \\sim C69-F30B
 with sigma of 0.01
 F29A-F29B \\sim F28A-F28B \\sim F30A-F30B
 with sigma of 0.02
3. Rigid bond restraints
 O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F17, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F40, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F48, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F10, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O13, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F14, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F18, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F16, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C69
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C44, F11
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C58, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F37, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O14, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F24, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O7 \\sim C38 \\sim Dy1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O12 \\sim Dy3 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C53 \\sim C52 \\sim O12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C22 \\sim C3 \\sim C28 \\sim C71 \\sim C68 \\sim C67 \\sim C26 \\sim C66 \\sim
C5 \\sim C7 \\sim C1 \\sim C21 \\sim C11 \\sim C25 \\sim C18 \\sim C24 \\sim C8
\\sim C65 \\sim C27 \\sim C2 \\sim C12 \\sim C23 \\sim C62 \\sim C61 \\sim C76
\\sim C4 \\sim C29 \\sim C73 \\sim C6 \\sim C63 \\sim C78 \\sim C72 \\sim C10
\\sim C70 \\sim C47 \\sim C9 \\sim C48 \\sim C30 \\sim C77 \\sim C20 \\sim C45
\\sim C75 \\sim C46 \\sim C49 \\sim C64 \\sim C74 \\sim C69 \\sim C19 \\sim C13
\\sim C60 \\sim C31 \\sim C39 \\sim C79 \\sim C34 \\sim C40 \\sim C14 \\sim C33
\\sim C15 \\sim C43 \\sim C36 \\sim C16 \\sim C42 \\sim C32 \\sim C44 \\sim C17
\\sim C51 \\sim C41 \\sim C55 \\sim C50 \\sim C52 \\sim C38 \\sim C58 \\sim C53
\\sim C35 \\sim C37: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
F27 \\sim F33 \\sim F25 \\sim F26 \\sim F49 \\sim F2 \\sim F54 \\sim F50 \\sim
F5 \\sim F6 \\sim F1 \\sim F35 \\sim F36 \\sim F34 \\sim F32 \\sim F3 \\sim F51
\\sim F23 \\sim F31 \\sim F20 \\sim F7 \\sim F53 \\sim F9 \\sim F52 \\sim F21
\\sim F8 \\sim F19 \\sim F12 \\sim F22 \\sim F24 \\sim F16 \\sim F15 \\sim F18
\\sim F17 \\sim F10 \\sim F11 \\sim F4 \\sim F13 \\sim F47 \\sim F46 \\sim F48
\\sim F41 \\sim F42 \\sim F40: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
C37 \\sim C36 \\sim C38: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F27 \\sim F33 \\sim F25 \\sim F26 \\sim F49 \\sim F2 \\sim F54 \\sim F50 \\sim
F5 \\sim F6 \\sim F1 \\sim F35 \\sim F36 \\sim F34 \\sim F32 \\sim F3 \\sim F51
\\sim F23 \\sim F31 \\sim F20 \\sim F7 \\sim F53 \\sim F9 \\sim F52 \\sim F21
\\sim F8 \\sim F19 \\sim F12 \\sim F22 \\sim F24 \\sim F16 \\sim F15 \\sim F18
\\sim F17 \\sim F10 \\sim F11 \\sim F4 \\sim F13 \\sim F47 \\sim F46 \\sim F48
\\sim F41 \\sim F42 \\sim F40 \\sim F14 \\sim F44 \\sim F43 \\sim F45: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C22 \\sim C3 \\sim C28 \\sim C71 \\sim C68 \\sim C67 \\sim C26 \\sim C66 \\sim
C5 \\sim C7 \\sim C1 \\sim C21 \\sim C11 \\sim C25 \\sim C18 \\sim C24 \\sim C8
\\sim C65 \\sim C27 \\sim C2 \\sim C12 \\sim C23 \\sim C62 \\sim C61 \\sim C76
\\sim C4 \\sim C29 \\sim C73 \\sim C6 \\sim C63 \\sim C78 \\sim C72 \\sim C10
\\sim C70 \\sim C47 \\sim C9 \\sim C48 \\sim C30 \\sim C77 \\sim C20 \\sim C45
\\sim C75 \\sim C46 \\sim C49 \\sim C64 \\sim C74 \\sim C69 \\sim C19 \\sim C13
\\sim C60 \\sim C31 \\sim C39 \\sim C79 \\sim C34 \\sim C40 \\sim C14 \\sim C33
\\sim C15 \\sim C43 \\sim C36 \\sim C16 \\sim C42 \\sim C32 \\sim C44 \\sim C17
\\sim C51 \\sim C41 \\sim C55 \\sim C50 \\sim C52 \\sim C38 \\sim C58 \\sim C53
\\sim C35 \\sim C37 \\sim C56 \\sim C57 \\sim C59 \\sim C54: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
F27 \\sim F33 \\sim F25 \\sim F26 \\sim F49 \\sim F2 \\sim F54 \\sim F50 \\sim
F5 \\sim F6 \\sim F1 \\sim F35 \\sim F36 \\sim F34 \\sim F32 \\sim F3 \\sim F51
\\sim F23 \\sim F31 \\sim F20 \\sim F7 \\sim F53 \\sim F9 \\sim F52 \\sim F21
\\sim F8 \\sim F19 \\sim F12 \\sim F22 \\sim F24 \\sim F16 \\sim F15 \\sim F18
\\sim F17 \\sim F10 \\sim F11 \\sim F4 \\sim F13 \\sim F47 \\sim F46 \\sim F48
\\sim F41 \\sim F42 \\sim F40 \\sim F14 \\sim F44 \\sim F43 \\sim F45 \\sim F38
\\sim F39 \\sim F37: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
F27 \\sim F33 \\sim F25 \\sim F26 \\sim F49 \\sim F2 \\sim F54 \\sim F50 \\sim
F5 \\sim F6 \\sim F1 \\sim F35 \\sim F36 \\sim F34 \\sim F32 \\sim F3 \\sim F51
\\sim F23 \\sim F31 \\sim F20 \\sim F7 \\sim F53 \\sim F9 \\sim F52 \\sim F21
\\sim F8 \\sim F19 \\sim F12 \\sim F22 \\sim F24 \\sim F16 \\sim F15 \\sim F18
\\sim F17 \\sim F10 \\sim F11 \\sim F4 \\sim F13 \\sim F47 \\sim F46 \\sim F48
\\sim F41 \\sim F42 \\sim F40 \\sim F14 \\sim F44 \\sim F43 \\sim F45 \\sim F38
\\sim F39 \\sim F37 \\sim F30A \\sim F29A \\sim F28A \\sim F29B \\sim F28B
\\sim F30B: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: F30A(0.5) F29A(0.5) F28A(0.5) F29B(0.5) F28B(0.5) F30B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C67(H67), C5(H5), C7(H7), C1(H1), C25(H25), C18(H18),
 C24(H24), C27(H27), C2(H2), C62(H62), C72(H72), C10(H10), C47(H47), C9(H9),
 C77(H77), C20(H20), C19(H19), C42(H42), C52(H52), C37(H37), C57(H57)
6.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C), C33(H33A,H33B,
 H33C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C17(H17A,
 H17B,H17C)
;
_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
Dy2 Dy 0.28733(4) 0.72603(3) 0.48513(2) 0.02776(14) Uani 1 1 d . . . . .
Dy1 Dy 0.67874(5) 0.69960(4) 0.17775(2) 0.03489(16) Uani 1 1 d . . . . .
Dy3 Dy -0.02982(5) 0.79521(4) 0.81014(2) 0.04033(17) Uani 1 1 d . . . . .
O20 O 0.1617(6) 0.6935(5) 0.4161(3) 0.0331(17) Uani 1 1 d . . . . .
O17 O 0.2822(7) 0.6034(5) 0.5223(3) 0.0350(17) Uani 1 1 d . . . . .
F27 F 0.0957(6) 0.6989(6) 0.3165(2) 0.058(2) Uani 1 1 d D U . . .
F33 F 0.3265(7) 0.4642(5) 0.5416(3) 0.060(2) Uani 1 1 d D U . . .
F25 F -0.0663(6) 0.6950(6) 0.3391(3) 0.060(2) Uani 1 1 d D U . . .
O19 O 0.2059(7) 0.8322(5) 0.4881(3) 0.0348(17) Uani 1 1 d . . . . .
O18 O 0.1041(6) 0.6599(5) 0.5110(3) 0.0330(16) Uani 1 1 d . . . . .
F26 F -0.0081(7) 0.5911(4) 0.3522(3) 0.0562(19) Uani 1 1 d D U . . .
O15 O 0.4798(6) 0.7600(6) 0.5087(3) 0.0398(19) Uani 1 1 d . . . . .
O9 O -0.1885(7) 0.7613(5) 0.7528(3) 0.043(2) Uani 1 1 d . . . . .
O5 O 0.7505(7) 0.7603(6) 0.2565(3) 0.0407(19) Uani 1 1 d . . . . .
F49 F -0.2872(8) 0.7965(5) 0.6660(3) 0.071(2) Uani 1 1 d D U . . .
F2 F 0.7093(9) 1.0083(5) 0.1711(3) 0.080(3) Uani 1 1 d D U . . .
O11 O 0.1556(8) 0.7986(6) 0.8153(3) 0.050(2) Uani 1 1 d . . . . .
F54 F -0.1396(7) 0.5052(5) 0.6689(3) 0.067(2) Uani 1 1 d D U . . .
O16 O 0.3922(7) 0.8375(5) 0.4400(3) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.6755(7) 0.8412(5) 0.1843(3) 0.0384(18) Uani 1 1 d . . . . .
O2 O 0.7896(7) 0.7670(6) 0.1184(3) 0.044(2) Uani 1 1 d . . . . .
O3 O 0.8508(7) 0.6766(6) 0.1885(3) 0.0409(19) Uani 1 1 d . . . . .
F50 F -0.4026(7) 0.7280(6) 0.7159(4) 0.081(3) Uani 1 1 d D U . . .
F5 F 0.9030(6) 0.8548(6) 0.3417(3) 0.069(2) Uani 1 1 d D U . . .
O8 O -0.0264(8) 0.9337(6) 0.8079(3) 0.045(2) Uani 1 1 d . . . . .
O10 O -0.0432(7) 0.6725(5) 0.7619(3) 0.0428(19) Uani 1 1 d . . . . .
F6 F 0.7464(8) 0.7480(5) 0.3517(3) 0.072(2) Uani 1 1 d D U . . .
F1 F 0.6730(9) 1.0316(5) 0.2429(3) 0.078(3) Uani 1 1 d D U . . .
F35 F -0.0371(7) 0.6550(6) 0.5937(3) 0.070(2) Uani 1 1 d D U . . .
F36 F -0.1174(6) 0.5202(4) 0.5669(3) 0.063(2) Uani 1 1 d D U . . .
F34 F -0.1138(6) 0.6199(6) 0.5198(3) 0.067(2) Uani 1 1 d D U . . .
O6 O 0.6327(10) 0.5763(6) 0.2177(4) 0.060(3) Uani 1 1 d . . . . .
O22 O -0.1556(8) 0.9925(6) 0.6586(3) 0.052(2) Uani 1 1 d . . . . .
O13 O 0.0629(9) 0.8734(6) 0.8828(3) 0.054(2) Uani 1 1 d . U . . .
O1 O 0.5331(8) 0.6859(6) 0.1195(3) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.3120(7) 0.7742(6) 0.5749(3) 0.0299(19) Uani 1 1 d . . . . .
N2 N 0.0367(7) 0.8583(6) 0.7284(3) 0.033(2) Uani 1 1 d D . . . .
F32 F 0.3487(8) 0.5402(6) 0.6083(3) 0.088(3) Uani 1 1 d D U . . .
F3 F 0.5413(7) 0.9439(6) 0.1905(4) 0.093(3) Uani 1 1 d D U . . .
O14 O -0.1778(9) 0.7858(7) 0.8563(4) 0.062(3) Uani 1 1 d . U . . .
N3 N 0.3576(8) 0.6425(6) 0.4228(3) 0.034(2) Uani 1 1 d D . . . .
O7 O 0.6573(9) 0.5869(6) 0.1198(4) 0.055(2) Uani 1 1 d . U . . .
N1 N 0.4973(8) 0.6936(6) 0.2190(3) 0.034(2) Uani 1 1 d . . . . .
N7 N -0.0775(8) 0.9609(6) 0.7743(3) 0.035(2) Uani 1 1 d D . . . .
O21 O 0.2974(8) 0.8292(7) 0.1591(3) 0.055(2) Uani 1 1 d . . . . .
F51 F -0.3783(8) 0.6598(6) 0.6521(4) 0.089(3) Uani 1 1 d D U . . .
N6 N 0.3557(10) 0.7972(8) 0.1357(4) 0.048(3) Uani 1 1 d . . . . .
F23 F 0.6301(7) 0.9834(6) 0.3921(4) 0.092(3) Uani 1 1 d D U . . .
F31 F 0.1910(8) 0.4222(6) 0.5874(4) 0.096(3) Uani 1 1 d D U . . .
F20 F 0.7687(7) 0.8197(9) 0.4932(5) 0.113(4) Uani 1 1 d D U . . .
F7 F 1.0516(9) 0.6570(8) 0.2185(3) 0.090(3) Uani 1 1 d D U . . .
N8 N -0.1373(9) 0.9901(7) 0.7034(4) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.2374(10) 0.8022(8) 0.5963(3) 0.0378(18) Uani 1 1 d D U . . .
H22 H 0.182633 0.813981 0.575708 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4413(10) 0.5652(7) 0.3539(4) 0.0405(19) Uani 1 1 d D U . . .
H3 H 0.470843 0.538429 0.330054 0.049 Uiso 1 1 calc R U . . .
C28 C -0.0717(10) 0.9509(8) 0.7264(3) 0.0402(17) Uani 1 1 d D U . . .
F53 F 0.0355(7) 0.5891(6) 0.6886(4) 0.087(3) Uani 1 1 d D U . . .
N5 N 0.4694(9) 0.7305(7) 0.1172(3) 0.045(3) Uani 1 1 d D . . . .
C71 C 0.2174(8) 0.5527(7) 0.5488(4) 0.039(2) Uani 1 1 d D U . . .
C68 C 0.1294(10) 0.8416(7) 0.4612(4) 0.046(2) Uani 1 1 d D U . . .
F9 F 0.9368(14) 0.5362(7) 0.1777(5) 0.131(4) Uani 1 1 d D U . . .
O12 O -0.0307(11) 0.6915(8) 0.8649(4) 0.075(3) Uani 1 1 d . U . . .
C67 C 0.0693(11) 0.7944(7) 0.4190(4) 0.045(2) Uani 1 1 d D U . . .
H67 H 0.012565 0.810550 0.402669 0.054 Uiso 1 1 calc R U . . .
F52 F -0.0622(11) 0.5064(6) 0.7406(3) 0.095(3) Uani 1 1 d D U . . .
C26 C -0.0004(10) 0.9114(7) 0.7019(3) 0.0383(18) Uani 1 1 d D U . . .
C66 C 0.0911(9) 0.7241(6) 0.4003(3) 0.038(2) Uani 1 1 d D U . . .
C5 C 0.3631(10) 0.6657(7) 0.3768(3) 0.0377(17) Uani 1 1 d D U . . .
H5 H 0.336806 0.710239 0.368581 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4886(9) 0.6630(8) 0.2635(4) 0.0383(17) Uani 1 1 d D U . . .
H7 H 0.545098 0.642506 0.275805 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3975(10) 0.5800(8) 0.4329(4) 0.039(2) Uani 1 1 d D U . . .
H1 H 0.397923 0.563592 0.465006 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2342(9) 0.8148(8) 0.6442(3) 0.0366(17) Uani 1 1 d D U . . .
C11 C 0.4134(11) 0.7488(9) 0.1531(4) 0.0454(19) Uani 1 1 d D U . . .
F21 F 0.6538(10) 0.7004(7) 0.5151(6) 0.132(4) Uani 1 1 d D U . . .
C25 C 0.0300(9) 0.9304(8) 0.6572(3) 0.0384(19) Uani 1 1 d D U . . .
H25 H -0.001230 0.964798 0.639251 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3870(10) 0.7577(9) 0.6064(4) 0.043(2) Uani 1 1 d D U . . .
H18 H 0.440529 0.736144 0.594054 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1046(9) 0.9005(7) 0.6380(4) 0.0400(18) Uani 1 1 d D U . . .
H24 H 0.127786 0.914937 0.606836 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4099(10) 0.7178(8) 0.2016(4) 0.0427(18) Uani 1 1 d D U . . .
C65 C 0.0274(5) 0.6782(4) 0.3528(2) 0.041(2) Uani 1 1 d D U . . .
C27 C 0.1108(9) 0.8301(7) 0.7070(3) 0.0367(17) Uani 1 1 d D U . . .
H27 H 0.139962 0.793688 0.724129 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4367(10) 0.5397(8) 0.3992(3) 0.0391(19) Uani 1 1 d D U . . .
H2 H 0.460860 0.494008 0.407288 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3611(11) 0.8034(8) 0.0820(5) 0.052(2) Uani 1 1 d D U . . .
F8 F 1.0673(11) 0.6267(9) 0.1445(4) 0.120(4) Uani 1 1 d D U . . .
C23 C 0.1464(10) 0.8500(7) 0.6631(3) 0.0388(18) Uani 1 1 d D U . . .
C62 C -0.1898(10) 0.6444(8) 0.6992(5) 0.047(2) Uani 1 1 d D U . . .
H62 H -0.226981 0.609101 0.670458 0.056 Uiso 1 1 calc R U . . .
F19 F 0.6971(10) 0.8102(10) 0.5604(4) 0.124(4) Uani 1 1 d D U . . .
C61 C -0.1000(10) 0.6305(8) 0.7239(5) 0.043(2) Uani 1 1 d D U . . .
C76 C 0.5710(11) 0.8007(8) 0.4924(5) 0.048(2) Uani 1 1 d . U . . .
C4 C 0.4040(10) 0.6286(7) 0.3423(4) 0.0382(18) Uani 1 1 d D U . . .
C29 C -0.1317(10) 1.0249(7) 0.7858(4) 0.050(2) Uani 1 1 d D U . . .
C73 C 0.0636(7) 0.6041(8) 0.5399(4) 0.0368(19) Uani 1 1 d D U . . .
C6 C 0.4038(8) 0.6603(8) 0.2910(4) 0.0390(18) Uani 1 1 d D U . . .
C63 C -0.2269(11) 0.7096(8) 0.7160(5) 0.043(2) Uani 1 1 d . U . . .
F12 F 0.9618(13) 0.7700(10) 0.0246(4) 0.143(5) Uani 1 1 d D U . . .
C78 C 0.4961(10) 0.8730(7) 0.4339(4) 0.050(2) Uani 1 1 d D U . . .
C72 C 0.1097(9) 0.5471(8) 0.5596(4) 0.042(2) Uani 1 1 d D U . . .
H72 H 0.067868 0.505235 0.579979 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3203(10) 0.6852(8) 0.2726(4) 0.0436(19) Uani 1 1 d D U . . .
H10 H 0.258457 0.681896 0.290886 0.052 Uiso 1 1 calc R U . . .
C70 C 0.2688(6) 0.4941(5) 0.5724(3) 0.047(2) Uani 1 1 d D U . . .
C47 C 0.7147(11) 0.8894(9) 0.2683(4) 0.049(2) Uani 1 1 d D U . . .
H47 H 0.713593 0.932801 0.291588 0.059 Uiso 1 1 calc R U . . .
F22 F 0.4699(10) 0.9960(7) 0.4038(5) 0.114(4) Uani 1 1 d D U . . .
C9 C 0.3239(9) 0.7146(8) 0.2283(4) 0.0425(19) Uani 1 1 d D U . . .
H9 H 0.265569 0.733219 0.215971 0.051 Uiso 1 1 calc R U . . .
F24 F 0.4752(12) 0.8982(8) 0.3514(4) 0.120(4) Uani 1 1 d D U . . .
C48 C 0.6832(11) 0.8915(7) 0.2199(4) 0.048(2) Uani 1 1 d D U . . .
C30 C -0.2003(10) 1.0229(7) 0.7395(5) 0.051(2) Uani 1 1 d D U . . .
C77 C 0.5872(10) 0.8578(9) 0.4564(5) 0.054(2) Uani 1 1 d D U . . .
H77 H 0.661828 0.886672 0.447157 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3122(9) 0.7998(9) 0.6742(4) 0.045(2) Uani 1 1 d D U . . .
H20 H 0.313942 0.809338 0.708218 0.054 Uiso 1 1 calc R U . . .
C45 C 0.7881(6) 0.8268(5) 0.3344(4) 0.051(2) Uani 1 1 d D U . . .
C75 C 0.6690(8) 0.7847(6) 0.5129(4) 0.058(3) Uani 1 1 d D U . . .
C46 C 0.7477(11) 0.8231(9) 0.2820(5) 0.045(2) Uani 1 1 d . U . . .
C49 C 0.6520(6) 0.9676(5) 0.2074(3) 0.056(3) Uani 1 1 d D U . . .
C64 C -0.3222(8) 0.7220(4) 0.6879(3) 0.052(3) Uani 1 1 d D U . . .
C74 C -0.0512(6) 0.5990(4) 0.5546(2) 0.040(2) Uani 1 1 d D U . . .
C69 C 0.0983(8) 0.9177(6) 0.4767(3) 0.059(3) Uani 1 1 d D U . . .
C19 C 0.3879(10) 0.7708(9) 0.6545(4) 0.047(2) Uani 1 1 d D U . . .
H19 H 0.442852 0.759560 0.675201 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4566(12) 0.7725(9) 0.0726(5) 0.061(3) Uani 1 1 d D U . . .
C60 C -0.0682(7) 0.5580(5) 0.7055(3) 0.050(2) Uani 1 1 d D U . . .
F16 F 0.6481(18) 0.3881(10) 0.0763(6) 0.168(5) Uani 1 1 d D U . . .
C31 C -0.3214(11) 0.9531(10) 0.7344(6) 0.069(3) Uani 1 1 d D U . . .
H31A H -0.340760 0.926737 0.701055 0.103 Uiso 1 1 calc R U . . .
H31B H -0.375983 0.979668 0.742582 0.103 Uiso 1 1 calc R U . . .
H31C H -0.324608 0.908327 0.756375 0.103 Uiso 1 1 calc R U . . .
C39 C 0.6453(13) 0.4684(9) 0.0758(6) 0.109(4) Uani 1 1 d D U . . .
F15 F 0.6324(17) 0.3757(7) 0.2438(6) 0.156(5) Uani 1 1 d D U . . .
C79 C 0.5187(7) 0.9373(5) 0.3960(4) 0.063(3) Uani 1 1 d D U . . .
F18 F 0.5611(16) 0.4599(12) 0.0411(6) 0.175(6) Uani 1 1 d D U . . .
C34 C -0.0315(13) 1.1135(8) 0.7974(6) 0.070(3) Uani 1 1 d D U . . .
H34A H 0.015821 1.111051 0.826226 0.105 Uiso 1 1 calc R U . . .
H34B H -0.061959 1.159056 0.803259 0.105 Uiso 1 1 calc R U . . .
H34C H 0.014941 1.126358 0.769967 0.105 Uiso 1 1 calc DR U . . .
C40 C 0.9891(8) 0.6227(6) 0.1759(3) 0.074(3) Uani 1 1 d D U . . .
C14 C 0.5712(13) 0.8481(11) 0.0689(6) 0.078(4) Uani 1 1 d D U . . .
H14A H 0.601765 0.877884 0.101036 0.117 Uiso 1 1 calc DR U . . .
H14B H 0.558843 0.889004 0.047271 0.117 Uiso 1 1 calc R U . . .
H14C H 0.625682 0.825194 0.056006 0.117 Uiso 1 1 calc R U . . .
F17 F 0.7300(17) 0.5032(13) 0.0473(6) 0.201(7) Uani 1 1 d D U . . .
C33 C -0.1967(14) 1.0009(11) 0.8302(5) 0.068(3) Uani 1 1 d D U . . .
H33A H -0.250481 0.940516 0.825092 0.101 Uiso 1 1 calc R U . . .
H33B H -0.238826 1.039068 0.835535 0.101 Uiso 1 1 calc R U . . .
H33C H -0.142698 1.007487 0.858463 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4422(17) 0.7114(11) 0.0279(5) 0.075(3) Uani 1 1 d D U . . .
H15A H 0.512830 0.700819 0.025042 0.112 Uiso 1 1 calc R U . . .
H15B H 0.425267 0.737707 -0.000862 0.112 Uiso 1 1 calc R U . . .
H15C H 0.379163 0.656367 0.030651 0.112 Uiso 1 1 calc R U . . .
C43 C 0.8546(15) 0.7431(11) 0.0966(5) 0.080(3) Uani 1 1 d D U . . .
C36 C 0.658(2) 0.5123(11) 0.2104(5) 0.095(3) Uani 1 1 d D U . . .
F10 F 0.9470(18) 0.8836(8) 0.0652(6) 0.171(5) Uani 1 1 d D U . . .
C16 C 0.3832(18) 0.8978(9) 0.0716(7) 0.087(4) Uani 1 1 d D U . . .
H16A H 0.326313 0.916430 0.085818 0.130 Uiso 1 1 calc R U . . .
H16B H 0.377715 0.901869 0.036619 0.130 Uiso 1 1 calc R U . . .
H16C H 0.459822 0.935368 0.085814 0.130 Uiso 1 1 calc DR U . . .
C42 C 0.9276(16) 0.7021(13) 0.1121(6) 0.082(3) Uani 1 1 d D U . . .
H42 H 0.983128 0.695748 0.092612 0.098 Uiso 1 1 calc R U . . .
C32 C -0.2067(15) 1.1080(9) 0.7246(6) 0.066(3) Uani 1 1 d D U . . .
H32A H -0.129461 1.149891 0.721968 0.099 Uiso 1 1 calc DR U . . .
H32B H -0.242799 1.131173 0.748901 0.099 Uiso 1 1 calc R U . . .
H32C H -0.251962 1.097656 0.693233 0.099 Uiso 1 1 calc R U . . .
C44 C 0.9009(11) 0.7967(8) 0.0553(4) 0.091(3) Uani 1 1 d D U . . .
C17 C 0.2392(12) 0.7501(13) 0.0596(6) 0.086(4) Uani 1 1 d D U . . .
H17A H 0.224843 0.688175 0.060100 0.129 Uiso 1 1 calc R U . . .
H17B H 0.230649 0.763908 0.026084 0.129 Uiso 1 1 calc R U . . .
H17C H 0.184447 0.764302 0.078138 0.129 Uiso 1 1 calc R U . . .
C51 C 0.2065(17) 0.7728(15) 0.8464(8) 0.104(4) Uani 1 1 d D U . . .
F11 F 0.8195(14) 0.8072(13) 0.0252(5) 0.162(5) Uani 1 1 d D U . . .
C41 C 0.9149(14) 0.6705(11) 0.1583(6) 0.084(3) Uani 1 1 d D U . . .
F4 F 0.7617(9) 0.8825(6) 0.3638(3) 0.079(2) Uani 1 1 d D U . . .
F13 F 0.5731(12) 0.4583(8) 0.2834(4) 0.116(4) Uani 1 1 d D U . . .
F47 F 0.2108(13) 1.0136(9) 0.9449(5) 0.150(5) Uani 1 1 d D U . . .
F46 F 0.0902(14) 0.9739(11) 0.9918(5) 0.148(5) Uani 1 1 d D U . . .
F48 F 0.1795(15) 0.8938(11) 0.9809(6) 0.157(5) Uani 1 1 d D U . . .
C55 C 0.1294(12) 0.9392(9) 0.9554(5) 0.101(4) Uani 1 1 d D U . . .
F41 F 0.3676(10) 0.8129(11) 0.7990(5) 0.136(4) Uani 1 1 d D U . . .
F42 F 0.3813(11) 0.7497(10) 0.8649(6) 0.149(5) Uani 1 1 d D U . . .
C50 C 0.3218(11) 0.7904(10) 0.8410(5) 0.099(4) Uani 1 1 d D U . . .
F40 F 0.3933(14) 0.8652(11) 0.8653(7) 0.179(6) Uani 1 1 d D U . . .
C52 C 0.1665(15) 0.7040(14) 0.8756(8) 0.106(4) Uani 1 1 d D U . . .
H52 H 0.216587 0.677492 0.887805 0.127 Uiso 1 1 calc R U . . .
C38 C 0.648(2) 0.5119(14) 0.1218(8) 0.090(3) Uani 1 1 d . U . . .
C58 C -0.1741(17) 0.8243(14) 0.8971(7) 0.097(4) Uani 1 1 d D U . . .
C53 C 0.0536(16) 0.6741(14) 0.8869(7) 0.107(4) Uani 1 1 d D U . . .
C35 C 0.6539(11) 0.4608(7) 0.2537(5) 0.105(4) Uani 1 1 d D U . . .
C37 C 0.646(2) 0.4686(14) 0.1648(6) 0.100(4) Uani 1 1 d D U . . .
H37 H 0.636174 0.409062 0.162473 0.120 Uiso 1 1 calc R U . . .
C56 C 0.0278(12) 0.8939(14) 0.9189(6) 0.097(4) Uani 1 1 d D U . . .
C57 C -0.0838(14) 0.8802(14) 0.9291(7) 0.101(4) Uani 1 1 d D U . . .
H57 H -0.097959 0.908176 0.957204 0.121 Uiso 1 1 calc R U . . .
F14 F 0.7525(15) 0.5005(13) 0.2822(6) 0.186(6) Uani 1 1 d D U . . .
C59 C -0.2945(15) 0.7978(10) 0.9089(6) 0.102(4) Uani 1 1 d D U . . .
F44 F -0.2912(14) 0.8642(11) 0.9398(7) 0.170(6) Uani 1 1 d D U . . .
F43 F -0.3742(12) 0.8016(13) 0.8752(6) 0.167(6) Uani 1 1 d D U . . .
F45 F -0.3476(16) 0.7275(11) 0.9325(7) 0.186(6) Uani 1 1 d D U . . .
C54 C 0.008(2) 0.6107(14) 0.9242(6) 0.114(4) Uani 1 1 d D U . . .
F38 F 0.075(2) 0.6578(15) 0.9635(7) 0.225(7) Uani 1 1 d D U . . .
F39 F -0.027(3) 0.5455(14) 0.9122(7) 0.216(7) Uani 1 1 d . U . . .
F37 F -0.077(2) 0.6088(15) 0.9518(9) 0.214(7) Uani 1 1 d . U . . .
F30A F -0.0021(11) 0.9194(13) 0.4581(7) 0.085(5) Uani 0.5 1 d D U P . .
F29A F 0.121(2) 0.9469(14) 0.5239(4) 0.092(5) Uani 0.5 1 d D U P . .
F28A F 0.1896(13) 0.9884(9) 0.4686(7) 0.094(4) Uani 0.5 1 d D U P . .
F29B F 0.0436(16) 0.8960(12) 0.5168(5) 0.088(4) Uani 0.5 1 d D U P . .
F28B F 0.1801(15) 0.9831(10) 0.5045(7) 0.093(5) Uani 0.5 1 d D U P . .
F30B F 0.0566(18) 0.9572(12) 0.4434(5) 0.086(5) Uani 0.5 1 d D U P . .


_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
Dy2 O20 2.311(7) . ?
Dy2 O17 2.320(7) . ?
Dy2 O19 2.350(7) . ?
Dy2 O18 2.355(7) . ?
Dy2 O15 2.325(7) . ?
Dy2 O16 2.335(9) . ?
Dy2 N4 2.544(9) . ?
Dy2 N3 2.569(8) . ?
Dy1 O5 2.337(8) . ?
Dy1 O4 2.370(8) . ?
Dy1 O2 2.306(8) . ?
Dy1 O3 2.347(8) . ?
Dy1 O6 2.291(9) . ?
Dy1 O1 2.306(9) . ?
Dy1 O7 2.331(9) . ?
Dy1 N1 2.609(9) . ?
Dy3 O9 2.350(9) . ?
Dy3 O11 2.320(9) . ?
Dy3 O8 2.294(9) . ?
Dy3 O10 2.329(8) . ?
Dy3 O13 2.329(10) . ?
Dy3 N2 2.619(8) . ?
Dy3 O14 2.306(10) . ?
Dy3 O12 2.362(11) . ?
O20 C66 1.248(11) . ?
O17 C71 1.252(12) . ?
F27 C65 1.3499(10) . ?
F33 C70 1.3499(10) . ?
F25 C65 1.3496(10) . ?
O19 C68 1.243(12) . ?
O18 C73 1.247(13) . ?
F26 C65 1.3498(10) . ?
O15 C76 1.235(15) . ?
O9 C63 1.248(15) . ?
O5 C46 1.244(15) . ?
F49 C64 1.3499(11) . ?
F2 C49 1.3495(10) . ?
O11 C51 1.231(19) . ?
F54 C60 1.3498(11) . ?
O16 C78 1.256(14) . ?
O4 C48 1.237(13) . ?
O2 C43 1.219(15) . ?
O3 C41 1.232(18) . ?
F50 C64 1.3498(11) . ?
F5 C45 1.3499(11) . ?
O8 N7 1.295(11) . ?
O10 C61 1.253(14) . ?
F6 C45 1.3499(11) . ?
F1 C49 1.3497(10) . ?
F35 C74 1.3498(10) . ?
F36 C74 1.3498(11) . ?
F34 C74 1.3498(10) . ?
O6 C36 1.230(18) . ?
O22 N8 1.258(13) . ?
O13 C56 1.209(19) . ?
O1 N5 1.280(12) . ?
N4 C22 1.356(13) . ?
N4 C18 1.360(14) . ?
N2 C26 1.368(8) . ?
N2 C27 1.351(8) . ?
F32 C70 1.3499(11) . ?
F3 C49 1.3496(11) . ?
O14 C58 1.26(2) . ?
N3 C5 1.355(8) . ?
N3 C1 1.347(14) . ?
O7 C38 1.21(2) . ?
N1 C7 1.360(14) . ?
N1 C8 1.376(15) . ?
N7 C28 1.346(9) . ?
N7 C29 1.496(14) . ?
O21 N6 1.252(13) . ?
F51 C64 1.3499(11) . ?
N6 C11 1.357(15) . ?
N6 C12 1.509(16) . ?
F23 C79 1.3499(11) . ?
F31 C70 1.3500(11) . ?
F20 C75 1.3499(11) . ?
F7 C40 1.3497(10) . ?
N8 C28 1.375(14) . ?
N8 C30 1.520(15) . ?
C22 H22 0.9500 . ?
C22 C21 1.344(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.353(9) . ?
C3 C4 1.349(9) . ?
C28 C26 1.478(14) . ?
F53 C60 1.3499(11) . ?
N5 C11 1.350(9) . ?
N5 C13 1.486(17) . ?
C71 C72 1.387(9) . ?
C71 C70 1.5101(10) . ?
C68 C67 1.383(9) . ?
C68 C69 1.5098(10) . ?
F9 C40 1.3498(10) . ?
O12 C53 1.32(2) . ?
C67 H67 0.9500 . ?
C67 C66 1.380(8) . ?
F52 C60 1.3497(10) . ?
C26 C25 1.349(9) . ?
C66 C65 1.5099(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.346(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.351(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.346(9) . ?
C21 C23 1.544(13) . ?
C21 C20 1.350(9) . ?
C11 C8 1.467(16) . ?
F21 C75 1.3498(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.346(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.344(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.346(9) . ?
C8 C9 1.348(9) . ?
C27 H27 0.9500 . ?
C27 C23 1.347(9) . ?
C2 H2 0.9500 . ?
C12 C13 1.510(19) . ?
C12 C16 1.540(10) . ?
C12 C17 1.535(10) . ?
F8 C40 1.3498(10) . ?
C62 H62 0.9500 . ?
C62 C61 1.386(9) . ?
C62 C63 1.401(17) . ?
F19 C75 1.3498(10) . ?
C61 C60 1.482(15) . ?
C76 C77 1.392(18) . ?
C76 C75 1.446(17) . ?
C4 C6 1.549(15) . ?
C29 C30 1.495(18) . ?
C29 C34 1.550(10) . ?
C29 C33 1.523(9) . ?
C73 C72 1.400(15) . ?
C73 C74 1.5100(10) . ?
C6 C10 1.350(9) . ?
C63 C64 1.475(15) . ?
F12 C44 1.3496(10) . ?
C78 C77 1.385(9) . ?
C78 C79 1.5100(10) . ?
C72 H72 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.347(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(9) . ?
C47 C46 1.378(17) . ?
F22 C79 1.3497(10) . ?
C9 H9 0.9500 . ?
F24 C79 1.3499(11) . ?
C48 C49 1.5098(10) . ?
C30 C31 1.537(10) . ?
C30 C32 1.527(9) . ?
C77 H77 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.353(9) . ?
C45 C46 1.502(16) . ?
C45 F4 1.3498(10) . ?
C69 F30A 1.3499(10) . ?
C69 F29A 1.3498(11) . ?
C69 F28A 1.355(9) . ?
C69 F29B 1.3501(10) . ?
C69 F28B 1.3498(11) . ?
C69 F30B 1.3498(10) . ?
C19 H19 0.9500 . ?
C13 C14 1.546(10) . ?
C13 C15 1.520(9) . ?
F16 C39 1.3496(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C39 F18 1.3499(10) . ?
C39 F17 1.3497(11) . ?
C39 C38 1.43(2) . ?
F15 C35 1.3497(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 C41 1.5099(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C43 C42 1.395(10) . ?
C43 C44 1.5097(10) . ?
C36 C35 1.5099(10) . ?
C36 C37 1.398(10) . ?
F10 C44 1.3498(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.41(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C44 F11 1.3499(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C51 C50 1.40(2) . ?
C51 C52 1.400(10) . ?
F13 C35 1.3497(10) . ?
F47 C55 1.3499(11) . ?
F46 C55 1.3498(10) . ?
F48 C55 1.3498(10) . ?
C55 C56 1.5100(11) . ?
F41 C50 1.3497(11) . ?
F42 C50 1.3497(10) . ?
C50 F40 1.3500(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(10) . ?
C38 C37 1.43(3) . ?
C58 C57 1.398(10) . ?
C58 C59 1.49(3) . ?
C53 C54 1.5100(11) . ?
C35 F14 1.3500(11) . ?
C37 H37 0.9500 . ?
C56 C57 1.397(10) . ?
C57 H57 0.9500 . ?
C59 F44 1.3498(11) . ?
C59 F43 1.3499(11) . ?
C59 F45 1.3499(11) . ?
C54 F38 1.3500(11) . ?
C54 F39 1.04(3) . ?
C54 F37 1.36(3) . ?
F30A F30B 0.916(19) . ?
F29A F29B 1.029(18) . ?
F29A F28B 0.99(3) . ?
F28A F28B 1.019(17) . ?
F28A F30B 1.66(3) . ?

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
O20 Dy2 O17 112.6(3) . . ?
O20 Dy2 O19 75.0(3) . . ?
O20 Dy2 O18 74.3(3) . . ?
O20 Dy2 O15 140.5(3) . . ?
O20 Dy2 O16 81.1(3) . . ?
O20 Dy2 N4 143.5(3) . . ?
O20 Dy2 N3 72.6(3) . . ?
O17 Dy2 O19 140.4(3) . . ?
O17 Dy2 O18 72.0(3) . . ?
O17 Dy2 O15 78.5(3) . . ?
O17 Dy2 O16 145.7(3) . . ?
O17 Dy2 N4 76.2(3) . . ?
O17 Dy2 N3 76.1(3) . . ?
O19 Dy2 O18 73.3(3) . . ?
O19 Dy2 N4 77.1(3) . . ?
O19 Dy2 N3 139.3(3) . . ?
O18 Dy2 N4 75.4(3) . . ?
O18 Dy2 N3 119.5(3) . . ?
O15 Dy2 O19 121.5(3) . . ?
O15 Dy2 O18 142.2(3) . . ?
O15 Dy2 O16 72.3(3) . . ?
O15 Dy2 N4 75.0(3) . . ?
O15 Dy2 N3 73.9(3) . . ?
O16 Dy2 O19 72.4(3) . . ?
O16 Dy2 O18 141.8(3) . . ?
O16 Dy2 N4 112.1(3) . . ?
O16 Dy2 N3 78.8(3) . . ?
N4 Dy2 N3 141.7(3) . . ?
O5 Dy1 O4 72.4(3) . . ?
O5 Dy1 O3 76.9(3) . . ?
O5 Dy1 N1 76.3(3) . . ?
O4 Dy1 N1 71.7(3) . . ?
O2 Dy1 O5 114.8(3) . . ?
O2 Dy1 O4 76.6(3) . . ?
O2 Dy1 O3 72.8(3) . . ?
O2 Dy1 O1 82.0(3) . . ?
O2 Dy1 O7 75.8(3) . . ?
O2 Dy1 N1 141.1(3) . . ?
O3 Dy1 O4 121.3(3) . . ?
O3 Dy1 N1 144.1(3) . . ?
O6 Dy1 O5 79.9(3) . . ?
O6 Dy1 O4 141.5(3) . . ?
O6 Dy1 O2 140.7(3) . . ?
O6 Dy1 O3 75.9(3) . . ?
O6 Dy1 O1 109.8(4) . . ?
O6 Dy1 O7 73.7(3) . . ?
O6 Dy1 N1 76.2(3) . . ?
O1 Dy1 O5 141.2(3) . . ?
O1 Dy1 O4 78.8(3) . . ?
O1 Dy1 O3 141.5(3) . . ?
O1 Dy1 O7 70.1(3) . . ?
O1 Dy1 N1 70.3(3) . . ?
O7 Dy1 O5 145.7(3) . . ?
O7 Dy1 O4 140.7(3) . . ?
O7 Dy1 O3 75.6(3) . . ?
O7 Dy1 N1 117.0(3) . . ?
O9 Dy3 N2 70.1(3) . . ?
O9 Dy3 O12 118.0(4) . . ?
O11 Dy3 O9 139.7(3) . . ?
O11 Dy3 O10 76.1(3) . . ?
O11 Dy3 O13 72.6(3) . . ?
O11 Dy3 N2 79.2(3) . . ?
O11 Dy3 O12 75.8(4) . . ?
O8 Dy3 O9 83.5(3) . . ?
O8 Dy3 O11 109.4(3) . . ?
O8 Dy3 O10 143.5(3) . . ?
O8 Dy3 O13 71.9(3) . . ?
O8 Dy3 N2 68.9(3) . . ?
O8 Dy3 O14 80.3(4) . . ?
O8 Dy3 O12 141.5(4) . . ?
O10 Dy3 O9 72.2(3) . . ?
O10 Dy3 O13 140.1(3) . . ?
O10 Dy3 N2 77.3(3) . . ?
O10 Dy3 O12 75.0(4) . . ?
O13 Dy3 O9 145.8(3) . . ?
O13 Dy3 N2 119.4(3) . . ?
O13 Dy3 O12 73.8(4) . . ?
O14 Dy3 O9 76.2(3) . . ?
O14 Dy3 O11 142.3(3) . . ?
O14 Dy3 O10 118.1(4) . . ?
O14 Dy3 O13 76.6(4) . . ?
O14 Dy3 N2 136.1(3) . . ?
O14 Dy3 O12 75.2(4) . . ?
O12 Dy3 N2 146.2(3) . . ?
C66 O20 Dy2 133.4(6) . . ?
C71 O17 Dy2 136.1(6) . . ?
C68 O19 Dy2 131.1(6) . . ?
C73 O18 Dy2 133.7(6) . . ?
C76 O15 Dy2 136.0(8) . . ?
C63 O9 Dy3 134.6(7) . . ?
C46 O5 Dy1 134.7(8) . . ?
C51 O11 Dy3 129.6(12) . . ?
C78 O16 Dy2 134.5(7) . . ?
C48 O4 Dy1 131.5(7) . . ?
C43 O2 Dy1 128.0(8) . . ?
C41 O3 Dy1 129.6(8) . . ?
N7 O8 Dy3 125.6(7) . . ?
C61 O10 Dy3 137.2(7) . . ?
C36 O6 Dy1 129.5(9) . . ?
C56 O13 Dy3 132.3(9) . . ?
N5 O1 Dy1 128.0(7) . . ?
C22 N4 Dy2 122.5(6) . . ?
C22 N4 C18 114.1(9) . . ?
C18 N4 Dy2 122.1(7) . . ?
C26 N2 Dy3 128.7(6) . . ?
C27 N2 Dy3 116.8(6) . . ?
C27 N2 C26 114.3(8) . . ?
C58 O14 Dy3 128.8(12) . . ?
C5 N3 Dy2 118.9(6) . . ?
C1 N3 Dy2 124.8(6) . . ?
C1 N3 C5 116.2(9) . . ?
C38 O7 Dy1 134.0(12) . . ?
C7 N1 Dy1 115.7(7) . . ?
C7 N1 C8 116.2(9) . . ?
C8 N1 Dy1 128.2(7) . . ?
O8 N7 C28 126.9(9) . . ?
O8 N7 C29 121.4(8) . . ?
C28 N7 C29 110.6(8) . . ?
O21 N6 C11 126.4(10) . . ?
O21 N6 C12 121.7(10) . . ?
C11 N6 C12 111.8(10) . . ?
O22 N8 C28 127.2(9) . . ?
O22 N8 C30 121.7(9) . . ?
C28 N8 C30 110.7(9) . . ?
N4 C22 H22 117.2 . . ?
C21 C22 N4 125.5(10) . . ?
C21 C22 H22 117.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(10) . . ?
N7 C28 N8 108.4(9) . . ?
N7 C28 C26 126.7(9) . . ?
N8 C28 C26 124.8(9) . . ?
O1 N5 C11 126.6(10) . . ?
O1 N5 C13 120.4(9) . . ?
C11 N5 C13 113.0(10) . . ?
O17 C71 C72 128.1(8) . . ?
O17 C71 C70 113.5(7) . . ?
C72 C71 C70 118.4(9) . . ?
O19 C68 C67 130.6(8) . . ?
O19 C68 C69 114.6(8) . . ?
C67 C68 C69 114.7(8) . . ?
C53 O12 Dy3 131.4(11) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 C68 120.5(8) . . ?
C66 C67 H67 119.8 . . ?
N2 C26 C28 115.8(8) . . ?
C25 C26 N2 122.8(9) . . ?
C25 C26 C28 121.3(8) . . ?
O20 C66 C67 129.2(8) . . ?
O20 C66 C65 112.6(7) . . ?
C67 C66 C65 118.1(7) . . ?
N3 C5 H5 118.4 . . ?
C4 C5 N3 123.2(10) . . ?
C4 C5 H5 118.4 . . ?
N1 C7 H7 118.3 . . ?
C6 C7 N1 123.4(10) . . ?
C6 C7 H7 118.3 . . ?
N3 C1 H1 118.7 . . ?
C2 C1 N3 122.7(11) . . ?
C2 C1 H1 118.7 . . ?
C22 C21 C23 119.5(8) . . ?
C22 C21 C20 118.4(10) . . ?
C20 C21 C23 122.1(8) . . ?
N6 C11 C8 125.9(9) . . ?
N5 C11 N6 107.8(10) . . ?
N5 C11 C8 126.2(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(10) . . ?
C24 C25 H25 120.1 . . ?
N4 C18 H18 118.9 . . ?
C19 C18 N4 122.2(10) . . ?
C19 C18 H18 118.9 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(10) . . ?
C23 C24 H24 120.1 . . ?
N1 C8 C11 118.4(9) . . ?
C9 C8 N1 121.2(11) . . ?
C9 C8 C11 120.4(10) . . ?
F27 C65 C66 110.9(7) . . ?
F25 C65 F27 106.6(7) . . ?
F25 C65 F26 105.8(7) . . ?
F25 C65 C66 115.2(6) . . ?
F26 C65 F27 104.8(7) . . ?
F26 C65 C66 112.8(6) . . ?
N2 C27 H27 117.6 . . ?
C23 C27 N2 124.7(9) . . ?
C23 C27 H27 117.6 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.2(10) . . ?
C1 C2 H2 120.4 . . ?
N6 C12 C13 102.1(10) . . ?
N6 C12 C16 108.1(12) . . ?
N6 C12 C17 104.9(11) . . ?
C13 C12 C16 115.3(13) . . ?
C13 C12 C17 119.6(13) . . ?
C17 C12 C16 105.8(14) . . ?
C24 C23 C21 122.9(8) . . ?
C24 C23 C27 118.5(10) . . ?
C27 C23 C21 118.6(8) . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(12) . . ?
C63 C62 H62 119.4 . . ?
O10 C61 C62 126.0(11) . . ?
O10 C61 C60 115.4(8) . . ?
C62 C61 C60 118.6(11) . . ?
O15 C76 C77 126.6(12) . . ?
O15 C76 C75 115.3(11) . . ?
C77 C76 C75 118.1(10) . . ?
C3 C4 C6 123.5(8) . . ?
C5 C4 C3 118.6(10) . . ?
C5 C4 C6 117.9(8) . . ?
N7 C29 C34 105.6(10) . . ?
N7 C29 C33 109.7(10) . . ?
C30 C29 N7 103.2(9) . . ?
C30 C29 C34 111.4(11) . . ?
C30 C29 C33 116.9(11) . . ?
C33 C29 C34 109.4(12) . . ?
O18 C73 C72 128.9(8) . . ?
O18 C73 C74 113.9(8) . . ?
C72 C73 C74 117.2(8) . . ?
C7 C6 C4 119.8(9) . . ?
C10 C6 C7 118.3(10) . . ?
C10 C6 C4 121.9(9) . . ?
O9 C63 C62 127.9(11) . . ?
O9 C63 C64 113.3(10) . . ?
C62 C63 C64 118.8(11) . . ?
O16 C78 C77 127.8(10) . . ?
O16 C78 C79 113.4(8) . . ?
C77 C78 C79 118.8(10) . . ?
C71 C72 C73 118.9(9) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C6 C10 H10 119.7 . . ?
C9 C10 C6 120.6(11) . . ?
C9 C10 H10 119.7 . . ?
F33 C70 F31 104.7(7) . . ?
F33 C70 C71 111.8(7) . . ?
F32 C70 F33 104.3(7) . . ?
F32 C70 F31 112.1(9) . . ?
F32 C70 C71 109.5(7) . . ?
F31 C70 C71 113.9(7) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(11) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(11) . . ?
C10 C9 H9 119.9 . . ?
O4 C48 C47 131.3(9) . . ?
O4 C48 C49 113.0(8) . . ?
C47 C48 C49 115.8(9) . . ?
N8 C30 C31 104.4(11) . . ?
N8 C30 C32 109.4(11) . . ?
C29 C30 N8 100.8(9) . . ?
C29 C30 C31 114.0(11) . . ?
C29 C30 C32 118.1(11) . . ?
C32 C30 C31 108.9(12) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.0(11) . . ?
C78 C77 H77 119.5 . . ?
C21 C20 H20 120.8 . . ?
C21 C20 C19 118.3(10) . . ?
C19 C20 H20 120.8 . . ?
F5 C45 F6 106.8(8) . . ?
F5 C45 C46 111.9(8) . . ?
F6 C45 C46 111.6(8) . . ?
F4 C45 F5 103.8(8) . . ?
F4 C45 F6 107.7(8) . . ?
F4 C45 C46 114.5(8) . . ?
F20 C75 F19 103.8(11) . . ?
F20 C75 C76 118.3(10) . . ?
F21 C75 F20 104.5(11) . . ?
F21 C75 F19 98.1(12) . . ?
F21 C75 C76 115.4(10) . . ?
F19 C75 C76 114.2(10) . . ?
O5 C46 C47 128.5(12) . . ?
O5 C46 C45 114.7(10) . . ?
C47 C46 C45 116.7(10) . . ?
F2 C49 F1 104.1(8) . . ?
F2 C49 F3 103.7(9) . . ?
F2 C49 C48 111.8(7) . . ?
F1 C49 C48 116.8(8) . . ?
F3 C49 F1 106.5(7) . . ?
F3 C49 C48 112.8(8) . . ?
F49 C64 C63 112.0(8) . . ?
F50 C64 F49 105.0(9) . . ?
F50 C64 F51 106.0(9) . . ?
F50 C64 C63 112.6(8) . . ?
F51 C64 F49 104.7(8) . . ?
F51 C64 C63 115.6(8) . . ?
F35 C74 C73 110.1(7) . . ?
F36 C74 F35 106.2(7) . . ?
F36 C74 F34 106.3(7) . . ?
F36 C74 C73 114.1(7) . . ?
F34 C74 F35 106.8(8) . . ?
F34 C74 C73 112.9(7) . . ?
F30A C69 C68 118.3(11) . . ?
F30A C69 F28A 113.3(13) . . ?
F30A C69 F29B 84.0(13) . . ?
F29A C69 C68 117.4(11) . . ?
F29A C69 F30A 111.5(13) . . ?
F29A C69 F28A 87.0(13) . . ?
F29A C69 F29B 44.8(8) . . ?
F29A C69 F30B 122.5(13) . . ?
F28A C69 C68 104.7(11) . . ?
F29B C69 C68 105.7(11) . . ?
F29B C69 F28A 131.0(13) . . ?
F28B C69 C68 116.0(10) . . ?
F28B C69 F30A 125.3(12) . . ?
F28B C69 F29A 43.0(14) . . ?
F28B C69 F28A 44.2(8) . . ?
F28B C69 F29B 87.7(12) . . ?
F28B C69 F30B 104.8(13) . . ?
F30B C69 C68 119.9(11) . . ?
F30B C69 F30A 39.6(8) . . ?
F30B C69 F28A 75.6(14) . . ?
F30B C69 F29B 118.5(13) . . ?
C18 C19 C20 121.5(11) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
N5 C13 C12 102.7(10) . . ?
N5 C13 C14 107.3(12) . . ?
N5 C13 C15 110.8(12) . . ?
C12 C13 C14 112.6(12) . . ?
C12 C13 C15 118.6(12) . . ?
C15 C13 C14 104.5(13) . . ?
F54 C60 C61 115.2(8) . . ?
F53 C60 F54 105.7(8) . . ?
F53 C60 C61 110.2(8) . . ?
F52 C60 F54 106.1(8) . . ?
F52 C60 F53 107.3(10) . . ?
F52 C60 C61 111.8(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F16 C39 F18 104.4(15) . . ?
F16 C39 C38 116.2(15) . . ?
F18 C39 C38 119.4(15) . . ?
F17 C39 F16 99.1(17) . . ?
F17 C39 F18 94.3(16) . . ?
F17 C39 C38 119.6(16) . . ?
F23 C79 C78 114.9(9) . . ?
F22 C79 F23 106.1(9) . . ?
F22 C79 C78 112.3(9) . . ?
F24 C79 F23 105.4(10) . . ?
F24 C79 C78 111.9(9) . . ?
F24 C79 F22 105.5(11) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F7 C40 F9 108.8(11) . . ?
F7 C40 F8 104.4(9) . . ?
F7 C40 C41 114.1(11) . . ?
F9 C40 F8 101.7(11) . . ?
F9 C40 C41 116.5(12) . . ?
F8 C40 C41 110.1(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C43 C42 130.7(13) . . ?
O2 C43 C44 113.6(10) . . ?
C42 C43 C44 110.2(12) . . ?
O6 C36 C35 114.2(12) . . ?
O6 C36 C37 123.8(16) . . ?
C37 C36 C35 117.1(15) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C43 C42 H42 121.6 . . ?
C43 C42 C41 116.8(13) . . ?
C41 C42 H42 121.6 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F12 C44 C43 119.1(11) . . ?
F12 C44 F10 110.9(14) . . ?
F12 C44 F11 102.8(12) . . ?
F10 C44 C43 116.9(12) . . ?
F10 C44 F11 88.5(14) . . ?
F11 C44 C43 113.6(11) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O11 C51 C50 115.6(15) . . ?
O11 C51 C52 130.9(19) . . ?
C50 C51 C52 109.0(16) . . ?
O3 C41 C40 112.1(12) . . ?
O3 C41 C42 129.3(10) . . ?
C42 C41 C40 118.6(12) . . ?
F47 C55 F48 108.9(15) . . ?
F47 C55 C56 118.9(14) . . ?
F46 C55 F47 97.2(13) . . ?
F46 C55 F48 99.7(14) . . ?
F46 C55 C56 106.1(14) . . ?
F48 C55 C56 121.1(15) . . ?
F41 C50 C51 122.5(12) . . ?
F41 C50 F42 108.4(13) . . ?
F41 C50 F40 92.4(15) . . ?
F42 C50 C51 122.2(13) . . ?
F42 C50 F40 87.7(13) . . ?
F40 C50 C51 113.7(16) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(18) . . ?
C53 C52 H52 119.8 . . ?
O7 C38 C39 113.7(18) . . ?
O7 C38 C37 125.8(18) . . ?
C37 C38 C39 120.4(17) . . ?
O14 C58 C57 133(2) . . ?
O14 C58 C59 106.0(15) . . ?
C57 C58 C59 121.3(17) . . ?
O12 C53 C52 126.1(15) . . ?
O12 C53 C54 109.8(16) . . ?
C52 C53 C54 124.0(19) . . ?
F15 C35 C36 115.7(13) . . ?
F15 C35 F13 101.7(11) . . ?
F15 C35 F14 111.6(16) . . ?
F13 C35 C36 116.0(12) . . ?
F13 C35 F14 103.4(14) . . ?
F14 C35 C36 107.9(14) . . ?
C36 C37 C38 121.1(18) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
O13 C56 C55 107.7(13) . . ?
O13 C56 C57 130.1(15) . . ?
C57 C56 C55 122.2(16) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 C58 118.5(18) . . ?
C56 C57 H57 120.7 . . ?
F44 C59 C58 102.8(15) . . ?
F44 C59 F43 98.1(16) . . ?
F43 C59 C58 119.0(15) . . ?
F45 C59 C58 123.6(17) . . ?
F45 C59 F44 102.9(16) . . ?
F45 C59 F43 105.7(17) . . ?
F38 C54 C53 98.9(17) . . ?
F38 C54 F37 83(2) . . ?
F39 C54 C53 117(2) . . ?
F39 C54 F38 135(3) . . ?
F39 C54 F37 96(2) . . ?
F37 C54 C53 125(2) . . ?
F30B F30A C69 70.2(4) . . ?
F29B F29A C69 67.6(4) . . ?
F28B F29A C69 68.5(7) . . ?
F28B F29A F29B 135.9(7) . . ?
C69 F28A F30B 52.1(7) . . ?
F28B F28A C69 67.6(6) . . ?
F28B F28A F30B 103.5(14) . . ?
F29A F29B C69 67.6(4) . . ?
F29A F28B C69 68.5(7) . . ?
F29A F28B F28A 136.0(10) . . ?
F28A F28B C69 68.1(6) . . ?
C69 F30B F28A 52.4(7) . . ?
F30A F30B C69 70.2(4) . . ?
F30A F30B F28A 120.0(10) . . ?

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
Dy2 O20 C66 C67 4(2) . . . . ?
Dy2 O20 C66 C65 -179.2(6) . . . . ?
Dy2 O17 C71 C72 11(2) . . . . ?
Dy2 O17 C71 C70 -166.8(6) . . . . ?
Dy2 O19 C68 C67 -3(2) . . . . ?
Dy2 O19 C68 C69 177.9(7) . . . . ?
Dy2 O18 C73 C72 -16(2) . . . . ?
Dy2 O18 C73 C74 164.7(6) . . . . ?
Dy2 O15 C76 C77 15(2) . . . . ?
Dy2 O15 C76 C75 -163.6(8) . . . . ?
Dy2 O16 C78 C77 -4(2) . . . . ?
Dy2 O16 C78 C79 173.7(7) . . . . ?
Dy2 N4 C22 C21 168.3(10) . . . . ?
Dy2 N4 C18 C19 -169.5(10) . . . . ?
Dy2 N3 C5 C4 176.6(9) . . . . ?
Dy2 N3 C1 C2 -177.9(9) . . . . ?
Dy1 O5 C46 C47 -12(2) . . . . ?
Dy1 O5 C46 C45 168.9(6) . . . . ?
Dy1 O4 C48 C47 12(2) . . . . ?
Dy1 O4 C48 C49 -167.8(6) . . . . ?
Dy1 O2 C43 C42 -37(3) . . . . ?
Dy1 O2 C43 C44 171.9(9) . . . . ?
Dy1 O3 C41 C40 -157.9(8) . . . . ?
Dy1 O3 C41 C42 23(3) . . . . ?
Dy1 O6 C36 C35 157.2(11) . . . . ?
Dy1 O6 C36 C37 -48(3) . . . . ?
Dy1 O1 N5 C11 -48.9(18) . . . . ?
Dy1 O1 N5 C13 127.5(10) . . . . ?
Dy1 O7 C38 C39 -175.5(10) . . . . ?
Dy1 O7 C38 C37 1(3) . . . . ?
Dy1 N1 C7 C6 176.0(10) . . . . ?
Dy1 N1 C8 C11 2.1(16) . . . . ?
Dy1 N1 C8 C9 -176.8(9) . . . . ?
Dy3 O9 C63 C62 8(2) . . . . ?
Dy3 O9 C63 C64 -171.6(6) . . . . ?
Dy3 O11 C51 C50 -175.3(12) . . . . ?
Dy3 O11 C51 C52 31(4) . . . . ?
Dy3 O8 N7 C28 -51.0(16) . . . . ?
Dy3 O8 N7 C29 142.5(8) . . . . ?
Dy3 O10 C61 C62 -7(2) . . . . ?
Dy3 O10 C61 C60 175.3(7) . . . . ?
Dy3 O13 C56 C55 176.0(8) . . . . ?
Dy3 O13 C56 C57 -3(4) . . . . ?
Dy3 N2 C26 C28 12.0(16) . . . . ?
Dy3 N2 C26 C25 -171.1(9) . . . . ?
Dy3 N2 C27 C23 174.2(10) . . . . ?
Dy3 O14 C58 C57 -4(4) . . . . ?
Dy3 O14 C58 C59 177.2(10) . . . . ?
Dy3 O12 C53 C52 -13(4) . . . . ?
Dy3 O12 C53 C54 171.3(13) . . . . ?
O20 C66 C65 F27 -72.7(11) . . . . ?
O20 C66 C65 F25 166.1(9) . . . . ?
O20 C66 C65 F26 44.4(12) . . . . ?
O17 C71 C72 C73 -1(2) . . . . ?
O17 C71 C70 F33 -41.0(12) . . . . ?
O17 C71 C70 F32 74.2(12) . . . . ?
O17 C71 C70 F31 -159.4(10) . . . . ?
O19 C68 C67 C66 0(2) . . . . ?
O19 C68 C69 F30A -162.3(14) . . . . ?
O19 C68 C69 F29A -23.8(19) . . . . ?
O19 C68 C69 F28A 70.5(15) . . . . ?
O19 C68 C69 F29B -70.6(15) . . . . ?
O19 C68 C69 F28B 24.6(18) . . . . ?
O19 C68 C69 F30B 152.1(15) . . . . ?
O18 C73 C72 C71 3(2) . . . . ?
O18 C73 C74 F35 -88.5(11) . . . . ?
O18 C73 C74 F36 152.2(9) . . . . ?
O18 C73 C74 F34 30.7(12) . . . . ?
O15 C76 C77 C78 -1(2) . . . . ?
O15 C76 C75 F20 173.0(12) . . . . ?
O15 C76 C75 F21 48.1(17) . . . . ?
O15 C76 C75 F19 -64.5(16) . . . . ?
O9 C63 C64 F49 70.0(12) . . . . ?
O9 C63 C64 F50 -48.1(13) . . . . ?
O9 C63 C64 F51 -170.1(10) . . . . ?
O11 C51 C50 F41 -17(3) . . . . ?
O11 C51 C50 F42 -164.3(18) . . . . ?
O11 C51 C50 F40 93(2) . . . . ?
O11 C51 C52 C53 -26(4) . . . . ?
O16 C78 C77 C76 -4(2) . . . . ?
O16 C78 C79 F23 173.2(11) . . . . ?
O16 C78 C79 F22 51.8(15) . . . . ?
O16 C78 C79 F24 -66.6(14) . . . . ?
O4 C48 C49 F2 -51.5(13) . . . . ?
O4 C48 C49 F1 -171.2(10) . . . . ?
O4 C48 C49 F3 64.9(13) . . . . ?
O2 C43 C42 C41 11(3) . . . . ?
O2 C43 C44 F12 -171.5(16) . . . . ?
O2 C43 C44 F10 51(2) . . . . ?
O2 C43 C44 F11 -50(2) . . . . ?
F5 C45 C46 O5 76.4(12) . . . . ?
F5 C45 C46 C47 -102.5(12) . . . . ?
O8 N7 C28 N8 -179.3(11) . . . . ?
O8 N7 C28 C26 -4(2) . . . . ?
O8 N7 C29 C30 -168.2(10) . . . . ?
O8 N7 C29 C34 74.8(14) . . . . ?
O8 N7 C29 C33 -43.0(16) . . . . ?
O10 C61 C60 F54 170.8(10) . . . . ?
O10 C61 C60 F53 -69.7(13) . . . . ?
O10 C61 C60 F52 49.6(14) . . . . ?
F6 C45 C46 O5 -43.3(13) . . . . ?
F6 C45 C46 C47 137.8(12) . . . . ?
O6 C36 C35 F15 152.7(17) . . . . ?
O6 C36 C35 F13 34(2) . . . . ?
O6 C36 C35 F14 -82(2) . . . . ?
O6 C36 C37 C38 26(4) . . . . ?
O22 N8 C28 N7 -177.9(12) . . . . ?
O22 N8 C28 C26 7(2) . . . . ?
O22 N8 C30 C29 -167.8(11) . . . . ?
O22 N8 C30 C31 73.7(14) . . . . ?
O22 N8 C30 C32 -42.7(16) . . . . ?
O13 C56 C57 C58 10(4) . . . . ?
O1 N5 C11 N6 -179.8(12) . . . . ?
O1 N5 C11 C8 -3(2) . . . . ?
O1 N5 C13 C12 170.4(11) . . . . ?
O1 N5 C13 C14 -70.6(16) . . . . ?
O1 N5 C13 C15 42.8(17) . . . . ?
N4 C22 C21 C23 178.0(11) . . . . ?
N4 C22 C21 C20 1(2) . . . . ?
N4 C18 C19 C20 1(2) . . . . ?
N2 C26 C25 C24 -4(2) . . . . ?
N2 C27 C23 C21 178.2(11) . . . . ?
N2 C27 C23 C24 -1(2) . . . . ?
O14 C58 C57 C56 -7(4) . . . . ?
O14 C58 C59 F44 -155.3(17) . . . . ?
O14 C58 C59 F43 -48(2) . . . . ?
O14 C58 C59 F45 89(2) . . . . ?
N3 C5 C4 C3 0.1(19) . . . . ?
N3 C5 C4 C6 179.1(10) . . . . ?
N3 C1 C2 C3 3.0(19) . . . . ?
O7 C38 C37 C36 -2(4) . . . . ?
N1 C7 C6 C4 -177.0(11) . . . . ?
N1 C7 C6 C10 3.4(19) . . . . ?
N1 C8 C9 C10 -2(2) . . . . ?
N7 C28 C26 N2 20.2(19) . . . . ?
N7 C28 C26 C25 -156.7(13) . . . . ?
N7 C29 C30 N8 -23.5(11) . . . . ?
N7 C29 C30 C31 87.7(12) . . . . ?
N7 C29 C30 C32 -142.6(12) . . . . ?
O21 N6 C11 N5 -177.1(13) . . . . ?
O21 N6 C11 C8 6(2) . . . . ?
O21 N6 C12 C13 169.4(12) . . . . ?
O21 N6 C12 C16 47.4(17) . . . . ?
O21 N6 C12 C17 -65.1(17) . . . . ?
N6 C11 C8 N1 -160.1(13) . . . . ?
N6 C11 C8 C9 19(2) . . . . ?
N6 C12 C13 N5 15.3(12) . . . . ?
N6 C12 C13 C14 -99.8(13) . . . . ?
N6 C12 C13 C15 137.8(13) . . . . ?
F7 C40 C41 O3 -55.6(18) . . . . ?
F7 C40 C41 C42 123.7(17) . . . . ?
N8 C28 C26 N2 -165.1(12) . . . . ?
N8 C28 C26 C25 18(2) . . . . ?
C22 N4 C18 C19 -1.8(18) . . . . ?
C22 C21 C23 C24 -27.5(19) . . . . ?
C22 C21 C23 C27 153.2(12) . . . . ?
C22 C21 C20 C19 -2(2) . . . . ?
C3 C4 C6 C7 -35.3(18) . . . . ?
C3 C4 C6 C10 144.3(13) . . . . ?
C28 N7 C29 C30 23.3(13) . . . . ?
C28 N7 C29 C34 -93.8(13) . . . . ?
C28 N7 C29 C33 148.5(12) . . . . ?
C28 N8 C30 C29 18.9(12) . . . . ?
C28 N8 C30 C31 -99.6(13) . . . . ?
C28 N8 C30 C32 144.0(12) . . . . ?
C28 C26 C25 C24 173.0(12) . . . . ?
N5 C11 C8 N1 24(2) . . . . ?
N5 C11 C8 C9 -157.4(14) . . . . ?
C68 C67 C66 O20 0(2) . . . . ?
C68 C67 C66 C65 -176.7(11) . . . . ?
C68 C69 F30A F30B -104(2) . . . . ?
C68 C69 F29A F29B -84.9(18) . . . . ?
C68 C69 F29A F28B 100(2) . . . . ?
C68 C69 F28A F28B -112.4(15) . . . . ?
C68 C69 F28A F30B 117.7(11) . . . . ?
C68 C69 F29B F29A 113.3(16) . . . . ?
C68 C69 F28B F29A -103(2) . . . . ?
C68 C69 F28B F28A 84.4(17) . . . . ?
C68 C69 F30B F30A 99(2) . . . . ?
C68 C69 F30B F28A -98.9(15) . . . . ?
F9 C40 C41 O3 72.5(18) . . . . ?
F9 C40 C41 C42 -108.3(19) . . . . ?
O12 C53 C54 F38 -123(2) . . . . ?
O12 C53 C54 F39 84(4) . . . . ?
O12 C53 C54 F37 -36(3) . . . . ?
C67 C68 C69 F30A 18.5(19) . . . . ?
C67 C68 C69 F29A 157.0(16) . . . . ?
C67 C68 C69 F28A -108.7(14) . . . . ?
C67 C68 C69 F29B 110.2(14) . . . . ?
C67 C68 C69 F28B -154.6(15) . . . . ?
C67 C68 C69 F30B -27(2) . . . . ?
C67 C66 C65 F27 104.2(12) . . . . ?
C67 C66 C65 F25 -17.0(14) . . . . ?
C67 C66 C65 F26 -138.6(11) . . . . ?
C26 N2 C27 C23 -0.8(18) . . . . ?
C26 C25 C24 C23 1.6(19) . . . . ?
C5 N3 C1 C2 -2.5(17) . . . . ?
C5 C4 C6 C7 145.8(12) . . . . ?
C5 C4 C6 C10 -34.6(18) . . . . ?
C7 N1 C8 C11 -178.2(11) . . . . ?
C7 N1 C8 C9 2.9(17) . . . . ?
C7 C6 C10 C9 -2.1(19) . . . . ?
C1 N3 C5 C4 1.0(17) . . . . ?
C21 C20 C19 C18 0(2) . . . . ?
C11 N6 C12 C13 -14.9(14) . . . . ?
C11 N6 C12 C16 -137.0(14) . . . . ?
C11 N6 C12 C17 110.5(14) . . . . ?
C11 N5 C13 C12 -12.7(14) . . . . ?
C11 N5 C13 C14 106.2(14) . . . . ?
C11 N5 C13 C15 -140.3(13) . . . . ?
C11 C8 C9 C10 179.2(12) . . . . ?
C25 C24 C23 C21 -178.6(11) . . . . ?
C25 C24 C23 C27 0.6(19) . . . . ?
C18 N4 C22 C21 0.7(18) . . . . ?
C8 N1 C7 C6 -3.7(17) . . . . ?
C27 N2 C26 C28 -173.7(11) . . . . ?
C27 N2 C26 C25 3.2(17) . . . . ?
C2 C3 C4 C5 0.3(19) . . . . ?
C2 C3 C4 C6 -178.6(11) . . . . ?
C12 N6 C11 N5 7.6(16) . . . . ?
C12 N6 C11 C8 -169.3(12) . . . . ?
F8 C40 C41 O3 -172.5(13) . . . . ?
F8 C40 C41 C42 7(2) . . . . ?
C23 C21 C20 C19 -178.5(12) . . . . ?
C62 C61 C60 F54 -7.4(15) . . . . ?
C62 C61 C60 F53 112.2(12) . . . . ?
C62 C61 C60 F52 -128.6(12) . . . . ?
C62 C63 C64 F49 -109.7(12) . . . . ?
C62 C63 C64 F50 132.2(11) . . . . ?
C62 C63 C64 F51 10.2(15) . . . . ?
C61 C62 C63 O9 0(2) . . . . ?
C61 C62 C63 C64 179.4(11) . . . . ?
C4 C3 C2 C1 -1.8(19) . . . . ?
C4 C6 C10 C9 178.2(12) . . . . ?
C29 N7 C28 N8 -11.5(14) . . . . ?
C29 N7 C28 C26 163.8(12) . . . . ?
C6 C10 C9 C8 1(2) . . . . ?
C63 C62 C61 O10 -1(2) . . . . ?
C63 C62 C61 C60 177.3(11) . . . . ?
C72 C71 C70 F33 141.2(11) . . . . ?
C72 C71 C70 F32 -103.6(12) . . . . ?
C72 C71 C70 F31 22.8(14) . . . . ?
C72 C73 C74 F35 91.7(12) . . . . ?
C72 C73 C74 F36 -27.5(13) . . . . ?
C72 C73 C74 F34 -149.1(10) . . . . ?
C70 C71 C72 C73 176.7(10) . . . . ?
C47 C48 C49 F2 128.7(11) . . . . ?
C47 C48 C49 F1 9.0(16) . . . . ?
C47 C48 C49 F3 -114.9(12) . . . . ?
C48 C47 C46 O5 -2(2) . . . . ?
C48 C47 C46 C45 176.3(11) . . . . ?
C30 N8 C28 N7 -5.1(14) . . . . ?
C30 N8 C28 C26 179.5(11) . . . . ?
C77 C76 C75 F20 -5.7(19) . . . . ?
C77 C76 C75 F21 -130.5(14) . . . . ?
C77 C76 C75 F19 116.9(14) . . . . ?
C77 C78 C79 F23 -8.5(17) . . . . ?
C77 C78 C79 F22 -129.9(13) . . . . ?
C77 C78 C79 F24 111.6(14) . . . . ?
C20 C21 C23 C24 149.4(13) . . . . ?
C20 C21 C23 C27 -29.8(18) . . . . ?
C75 C76 C77 C78 177.1(13) . . . . ?
C46 C47 C48 O4 2(2) . . . . ?
C46 C47 C48 C49 -178.0(11) . . . . ?
C74 C73 C72 C71 -176.8(10) . . . . ?
C69 C68 C67 C66 178.9(12) . . . . ?
C69 F30A F30B F28A -16.6(19) . . . . ?
C69 F29A F28B F28A 10(4) . . . . ?
C69 F28A F28B F29A -10(4) . . . . ?
C69 F28A F30B F30A 20(2) . . . . ?
C13 N5 C11 N6 3.6(16) . . . . ?
C13 N5 C11 C8 -179.6(12) . . . . ?
F16 C39 C38 O7 172.7(18) . . . . ?
F16 C39 C38 C37 -4(3) . . . . ?
C39 C38 C37 C36 175(2) . . . . ?
C79 C78 C77 C76 178.3(12) . . . . ?
F18 C39 C38 O7 -61(3) . . . . ?
F18 C39 C38 C37 122(2) . . . . ?
C34 C29 C30 N8 89.3(11) . . . . ?
C34 C29 C30 C31 -159.5(11) . . . . ?
C34 C29 C30 C32 -29.7(16) . . . . ?
F17 C39 C38 O7 54(3) . . . . ?
F17 C39 C38 C37 -123(2) . . . . ?
C33 C29 C30 N8 -144.0(11) . . . . ?
C33 C29 C30 C31 -32.8(16) . . . . ?
C33 C29 C30 C32 97.0(15) . . . . ?
C43 C42 C41 O3 -3(3) . . . . ?
C43 C42 C41 C40 177.7(16) . . . . ?
C16 C12 C13 N5 132.3(13) . . . . ?
C16 C12 C13 C14 17.1(17) . . . . ?
C16 C12 C13 C15 -105.3(16) . . . . ?
C42 C43 C44 F12 32(2) . . . . ?
C42 C43 C44 F10 -106.1(19) . . . . ?
C42 C43 C44 F11 152.9(16) . . . . ?
C44 C43 C42 C41 162.4(17) . . . . ?
C17 C12 C13 N5 -99.8(14) . . . . ?
C17 C12 C13 C14 145.0(14) . . . . ?
C17 C12 C13 C15 23(2) . . . . ?
C51 C52 C53 O12 15(4) . . . . ?
C51 C52 C53 C54 -170(2) . . . . ?
F4 C45 C46 O5 -165.9(10) . . . . ?
F4 C45 C46 C47 15.2(15) . . . . ?
F47 C55 C56 O13 62(2) . . . . ?
F47 C55 C56 C57 -119(2) . . . . ?
F46 C55 C56 O13 169.9(16) . . . . ?
F46 C55 C56 C57 -11(3) . . . . ?
F48 C55 C56 O13 -78(2) . . . . ?
F48 C55 C56 C57 101(3) . . . . ?
C55 C56 C57 C58 -168(2) . . . . ?
C50 C51 C52 C53 180(2) . . . . ?
C52 C51 C50 F41 142.1(19) . . . . ?
C52 C51 C50 F42 -5(3) . . . . ?
C52 C51 C50 F40 -108(2) . . . . ?
C52 C53 C54 F38 61(3) . . . . ?
C52 C53 C54 F39 -92(4) . . . . ?
C52 C53 C54 F37 148(3) . . . . ?
C35 C36 C37 C38 180(2) . . . . ?
C37 C36 C35 F15 -4(3) . . . . ?
C37 C36 C35 F13 -123(2) . . . . ?
C37 C36 C35 F14 122(2) . . . . ?
C57 C58 C59 F44 26(3) . . . . ?
C57 C58 C59 F43 133(2) . . . . ?
C57 C58 C59 F45 -90(3) . . . . ?
C59 C58 C57 C56 172(2) . . . . ?
F30A C69 F29A F29B 56.3(19) . . . . ?
F30A C69 F29A F28B -119.2(19) . . . . ?
F30A C69 F28A F28B 117.3(18) . . . . ?
F30A C69 F28A F30B -12.5(15) . . . . ?
F30A C69 F29B F29A -128.9(18) . . . . ?
F30A C69 F28B F29A 84(2) . . . . ?
F30A C69 F28B F28A -88(2) . . . . ?
F30A C69 F30B F28A 162(2) . . . . ?
F29A C69 F30A F30B 115(2) . . . . ?
F29A C69 F28A F28B 5.2(19) . . . . ?
F29A C69 F28A F30B -124.7(13) . . . . ?
F29A C69 F28B F28A -172(3) . . . . ?
F29A C69 F30B F30A -85(2) . . . . ?
F29A C69 F30B F28A 76.8(17) . . . . ?
F28A C69 F30A F30B 19(2) . . . . ?
F28A C69 F29A F29B 170.1(17) . . . . ?
F28A C69 F29A F28B -5.3(19) . . . . ?
F28A C69 F29B F29A -13(2) . . . . ?
F28A C69 F28B F29A 172(3) . . . . ?
F28A C69 F30B F30A -162(2) . . . . ?
F29B C69 F30A F30B 152(2) . . . . ?
F29B C69 F29A F28B -175(3) . . . . ?
F29B C69 F28A F28B 14(2) . . . . ?
F29B C69 F28A F30B -115.5(16) . . . . ?
F29B C69 F28B F29A 3(2) . . . . ?
F29B C69 F28B F28A -169.2(17) . . . . ?
F29B C69 F30B F30A -33(2) . . . . ?
F29B C69 F30B F28A 129.1(15) . . . . ?
F29B F29A F28B C69 -6(4) . . . . ?
F29B F29A F28B F28A 4(7) . . . . ?
F28B C69 F30A F30B 69(3) . . . . ?
F28B C69 F29A F29B 175(3) . . . . ?
F28B C69 F28A F30B -129.9(19) . . . . ?
F28B C69 F29B F29A -3.1(19) . . . . ?
F28B C69 F30B F30A -128(2) . . . . ?
F28B C69 F30B F28A 33.6(11) . . . . ?
F28B F29A F29B C69 6(4) . . . . ?
F28B F28A F30B C69 -46.9(14) . . . . ?
F28B F28A F30B F30A -27(3) . . . . ?
F30B C69 F29A F29B 99(2) . . . . ?
F30B C69 F29A F28B -76(2) . . . . ?
F30B C69 F28A F28B 129.9(19) . . . . ?
F30B C69 F29B F29A -108.7(18) . . . . ?
F30B C69 F28B F29A 122.1(19) . . . . ?
F30B C69 F28B F28A -50.2(19) . . . . ?
F30B F28A F28B C69 38.5(10) . . . . ?
F30B F28A F28B F29A 28(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.100 0.213 0.428 7.2 0.0 ?
2 -0.100 0.787 0.572 7.2 0.9 ?
3 0.312 0.461 0.125 154.9 34.8 ?
4 0.154 0.617 0.778 8.3 1.1 ?
5 0.500 1.000 1.000 68.3 17.5 ?
6 0.688 0.539 0.875 154.9 37.3 ?
7 0.846 0.383 0.222 8.3 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Gd
_database_code_depnum_ccdc_archive 'CCDC 2395553'
loop_
_audit_author_name
_audit_author_address
'yan zhou'
;NANKAI UNIVERSITY
China
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        1-Gd
_chemical_formula_moiety         'C64 H44 F36 Gd2 N8 O16'
_chemical_formula_sum            'C64 H44 F36 Gd2 N8 O16'
_chemical_formula_weight         2179.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3629(4)
_cell_length_b                   17.1060(5)
_cell_length_c                   20.6415(6)
_cell_angle_alpha                83.050(3)
_cell_angle_beta                 85.811(3)
_cell_angle_gamma                78.097(3)
_cell_volume                     4577.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20581
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.9150
_cell_measurement_theta_min      1.7100
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.559
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13062
_reflns_number_total             18706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         18706
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.051
_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)+(0.0640P)²+0.7038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F26) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
Uanis(F23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C63(H63), C62(H62), C64(H64), C40(H40), C24(H24), C31(H31),
 C3(H3), C8(H8), C29(H29), C61(H61), C45(H45), C25(H25), C35(H35), C30(H30),
 C13(H13), C26(H26), C56(H56), C59(H59), C57(H57)
3.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C17(H17A,H17B,H17C), C49(H49A,H49B,H49C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C53(H53A,H53B,H53C), C20(H20A,H20B,H20C), C50(H50A,
 H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Gd1 Gd 0.96392(2) 0.79555(2) 0.21175(2) 0.02637(9) Uani 1 1 d . . . . .
Gd2 Gd 0.54437(2) 0.34775(2) 0.29604(2) 0.02572(9) Uani 1 1 d . . . . .
O15 O 0.3995(3) 0.3153(2) 0.35838(18) 0.0373(10) Uani 1 1 d . . . . .
O2 O 0.7993(3) 0.7670(2) 0.24366(18) 0.0331(9) Uani 1 1 d . . . . .
N8 N 0.8154(3) 0.9232(3) 0.1781(2) 0.0294(11) Uani 1 1 d . . . . .
N4 N 0.6984(4) 0.4158(3) 0.3245(2) 0.0290(11) Uani 1 1 d . . . . .
O13 O 0.7077(3) 0.2768(2) 0.25723(17) 0.0288(9) Uani 1 1 d . . . . .
O12 O 0.5741(3) 0.4487(2) 0.21017(17) 0.0322(9) Uani 1 1 d . . . . .
O6 O 1.1253(3) 0.8012(2) 0.25536(18) 0.0364(10) Uani 1 1 d . . . . .
O11 O 0.5125(3) 0.3066(2) 0.19387(17) 0.0314(9) Uani 1 1 d . . . . .
O1 O 0.8884(3) 0.7808(2) 0.11314(17) 0.0301(9) Uani 1 1 d . . . . .
O5 O 1.0258(3) 0.9057(2) 0.15400(18) 0.0326(9) Uani 1 1 d . . . . .
O3 O 0.9283(3) 0.8808(2) 0.29804(19) 0.0382(10) Uani 1 1 d . . . . .
F31 F 0.8420(4) 0.1708(3) 0.1904(2) 0.0758(14) Uani 1 1 d . . . . .
F4 F 0.6628(4) 0.6793(3) 0.3035(3) 0.0881(16) Uani 1 1 d . . . . .
O14 O 0.6263(3) 0.2741(2) 0.39077(17) 0.0338(9) Uani 1 1 d . . . . .
N2 N 1.0983(4) 0.6135(3) 0.0287(2) 0.0399(13) Uani 1 1 d . . . . .
O9 O 0.3799(3) 0.4232(2) 0.25678(18) 0.0334(9) Uani 1 1 d . . . . .
N1 N 1.1104(3) 0.6992(3) 0.0952(2) 0.0279(10) Uani 1 1 d . . . . .
F36 F 0.7156(4) 0.2526(3) 0.50783(19) 0.0850(16) Uani 1 1 d . . . . .
O4 O 0.9873(3) 0.7139(2) 0.31487(18) 0.0353(10) Uani 1 1 d . . . . .
C28 C 0.8360(4) 0.4867(3) 0.2903(3) 0.0316(13) Uani 1 1 d . . . . .
F32 F 0.9102(3) 0.2668(3) 0.2109(2) 0.0716(13) Uani 1 1 d . . . . .
O7 O 1.1033(3) 0.7397(2) 0.14474(19) 0.0338(9) Uani 1 1 d . . . . .
F5 F 0.5927(3) 0.8037(3) 0.2863(2) 0.0655(12) Uani 1 1 d . . . . .
N5 N 0.3959(4) 0.2627(3) 0.4087(2) 0.0371(12) Uani 1 1 d . . . . .
F34 F 0.6677(4) 0.1469(3) 0.4906(2) 0.0892(16) Uani 1 1 d . . . . .
O10 O 0.4888(3) 0.4547(2) 0.36045(18) 0.0345(9) Uani 1 1 d . . . . .
F28 F 0.5439(4) 0.5647(3) 0.05948(18) 0.0683(13) Uani 1 1 d . . . . .
C2AA C 0.7603(4) 0.4463(3) 0.2781(3) 0.0315(13) Uani 1 1 d . . . . .
H2AA H 0.751605 0.439795 0.233935 0.038 Uiso 1 1 calc R U . . .
C63 C 0.8103(4) 0.9589(3) 0.1171(3) 0.0308(13) Uani 1 1 d . . . . .
H63 H 0.858083 0.936490 0.084671 0.037 Uiso 1 1 calc R U . . .
N3 N 0.9695(3) 0.6369(3) 0.1921(2) 0.0304(11) Uani 1 1 d . . . . .
C62 C 0.7384(5) 1.0272(4) 0.0990(3) 0.0361(14) Uani 1 1 d . . . . .
H62 H 0.736266 1.050002 0.054711 0.043 Uiso 1 1 calc R U . . .
C64 C 0.7473(4) 0.9569(3) 0.2229(3) 0.0289(13) Uani 1 1 d . . . . .
H64 H 0.748795 0.931061 0.266336 0.035 Uiso 1 1 calc R U . . .
F35 F 0.8255(4) 0.1520(3) 0.4791(2) 0.0847(16) Uani 1 1 d . . . . .
F33 F 0.9484(3) 0.1518(3) 0.2665(2) 0.1010(19) Uani 1 1 d . . . . .
C38 C 0.4924(4) 0.3434(4) 0.1387(3) 0.0327(14) Uani 1 1 d . . . . .
C27 C 0.8958(4) 0.5234(3) 0.2353(3) 0.0317(13) Uani 1 1 d . . . . .
C60 C 0.6758(4) 1.0262(3) 0.2099(3) 0.0306(13) Uani 1 1 d . . . . .
C40 C 0.5025(4) 0.4206(3) 0.1155(3) 0.0306(13) Uani 1 1 d . . . . .
H40 H 0.480428 0.442456 0.073187 0.037 Uiso 1 1 calc R U . . .
N46 N 0.4172(5) 0.1536(3) 0.4761(3) 0.0625(19) Uani 1 1 d . . . . .
F30 F 0.6508(4) 0.5624(3) 0.1309(2) 0.0852(16) Uani 1 1 d . . . . .
F10 F 0.9614(4) 0.6178(3) 0.4356(2) 0.0884(16) Uani 1 1 d . . . . .
C22 C 1.0661(4) 0.6387(3) 0.0886(3) 0.0296(13) Uani 1 1 d . . . . .
F1 F 0.8559(5) 0.7007(3) 0.0082(2) 0.103(2) Uani 1 1 d . . . . .
F6 F 0.5613(4) 0.7214(4) 0.2245(3) 0.104(2) Uani 1 1 d . . . . .
C36 C 0.4208(5) 0.5161(4) 0.3571(3) 0.0354(14) Uani 1 1 d . . . . .
O8 O 1.0684(4) 0.5608(3) 0.0016(2) 0.0585(14) Uani 1 1 d . . . . .
C9 C 1.0065(5) 0.7283(4) 0.3704(3) 0.0396(15) Uani 1 1 d . . . . .
F19 F 0.2374(4) 0.4853(4) 0.1754(2) 0.0947(17) Uani 1 1 d . . . . .
C24 C 0.9197(4) 0.5977(3) 0.2390(3) 0.0297(13) Uani 1 1 d . . . . .
H24 H 0.899043 0.622415 0.277942 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7285(5) 0.7540(4) 0.2126(3) 0.0366(15) Uani 1 1 d . . . . .
C54 C 0.4417(5) 0.1857(4) 0.4147(3) 0.0387(15) Uani 1 1 d . . . . .
F29 F 0.4919(4) 0.6076(2) 0.1506(2) 0.0787(15) Uani 1 1 d . . . . .
C31 C 0.7132(5) 0.4255(3) 0.3867(3) 0.0340(14) Uani 1 1 d . . . . .
H31 H 0.669650 0.406011 0.420568 0.041 Uiso 1 1 calc R U . . .
F13 F 1.0215(5) 1.0654(3) 0.1123(3) 0.125(2) Uani 1 1 d . . . . .
C23 C 1.0010(4) 0.6002(3) 0.1377(3) 0.0288(13) Uani 1 1 d . . . . .
C33 C 0.3257(4) 0.4878(4) 0.2695(3) 0.0347(14) Uani 1 1 d . . . . .
O16 O 0.4465(5) 0.0822(3) 0.5014(2) 0.087(2) Uani 1 1 d . . . . .
C43 C 0.7812(4) 0.2323(3) 0.2859(3) 0.0346(14) Uani 1 1 d . . . . .
F3 F 0.8113(4) 0.8265(3) -0.0070(2) 0.0925(18) Uani 1 1 d . . . . .
C48 C 0.3221(5) 0.2848(4) 0.4650(3) 0.0414(16) Uani 1 1 d . . . . .
C46 C 0.7121(5) 0.2289(4) 0.3978(3) 0.0380(15) Uani 1 1 d . . . . .
C16 C 1.1717(5) 0.7238(4) 0.0354(3) 0.0408(16) Uani 1 1 d . . . . .
C3 C 0.7251(5) 0.7520(4) 0.1464(3) 0.0433(16) Uani 1 1 d . . . . .
H3 H 0.665473 0.740617 0.130147 0.052 Uiso 1 1 calc R U . . .
C12 C 1.1026(6) 1.0116(4) 0.1085(3) 0.0492(18) Uani 1 1 d . . . . .
C8 C 0.9947(5) 0.8025(4) 0.3945(3) 0.0423(16) Uani 1 1 d . . . . .
H8 H 1.015016 0.804865 0.437225 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8520(5) 0.4938(3) 0.3550(3) 0.0347(14) Uani 1 1 d . . . . .
H29 H 0.904369 0.519399 0.365705 0.042 Uiso 1 1 calc R U . . .
C61 C 0.6696(4) 1.0623(4) 0.1458(3) 0.0360(14) Uani 1 1 d . . . . .
H61 H 0.619796 1.109348 0.134404 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2926(6) 0.1863(5) 0.5676(3) 0.057(2) Uani 1 1 d . . . . .
H52A H 0.240282 0.167878 0.545851 0.086 Uiso 1 1 calc R U . . .
H52B H 0.259622 0.229284 0.594020 0.086 Uiso 1 1 calc R U . . .
H52C H 0.330203 0.141317 0.595922 0.086 Uiso 1 1 calc R U . . .
F2 F 0.7004(4) 0.7564(4) 0.0154(2) 0.115(2) Uani 1 1 d . . . . .
C45 C 0.7912(5) 0.2060(4) 0.3518(3) 0.0431(16) Uani 1 1 d . . . . .
H45 H 0.852992 0.171831 0.365854 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9793(5) 0.5259(4) 0.1295(3) 0.0378(15) Uani 1 1 d . . . . .
H25 H 1.000858 0.501913 0.090307 0.045 Uiso 1 1 calc R U . . .
F11 F 1.1064(5) 0.5992(4) 0.3913(3) 0.134(3) Uani 1 1 d . . . . .
C42 C 0.5571(6) 0.5507(4) 0.1230(3) 0.0456(17) Uani 1 1 d . . . . .
C35 C 0.3399(5) 0.5375(4) 0.3158(3) 0.0486(17) Uani 1 1 d . . . . .
H35 H 0.293094 0.587013 0.319011 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7890(5) 0.4624(4) 0.4035(3) 0.0411(16) Uani 1 1 d . . . . .
H30 H 0.798042 0.466305 0.448122 0.049 Uiso 1 1 calc R U . . .
F20 F 0.1502(3) 0.4879(4) 0.2638(2) 0.0991(19) Uani 1 1 d . . . . .
F16 F 1.2595(4) 0.8054(5) 0.3466(3) 0.131(3) Uani 1 1 d . . . . .
C13 C 1.1823(5) 0.9142(5) 0.1986(4) 0.061(2) Uani 1 1 d . . . . .
H13 H 1.235063 0.944356 0.195837 0.073 Uiso 1 1 calc R U . . .
C11 C 1.1014(5) 0.9387(4) 0.1577(3) 0.0431(16) Uani 1 1 d . . . . .
F17 F 1.3390(4) 0.7497(4) 0.2654(4) 0.128(2) Uani 1 1 d . . . . .
C96 C 0.4542(6) 0.2946(4) 0.0926(3) 0.0477(18) Uani 1 1 d . . . . .
C1 C 0.8049(5) 0.7659(4) 0.1019(3) 0.0339(14) Uani 1 1 d . . . . .
F21 F 0.2015(5) 0.5921(3) 0.2198(3) 0.128(3) Uani 1 1 d . . . . .
C41 C 0.5447(4) 0.4673(4) 0.1530(3) 0.0339(14) Uani 1 1 d . . . . .
F12 F 1.0706(5) 0.6670(3) 0.4728(2) 0.105(2) Uani 1 1 d . . . . .
F18 F 1.3460(5) 0.8674(4) 0.2767(3) 0.142(3) Uani 1 1 d . . . . .
C47 C 0.7330(6) 0.1947(5) 0.4696(3) 0.055(2) Uani 1 1 d . . . . .
C10 C 1.0417(6) 0.6538(5) 0.4175(3) 0.0490(18) Uani 1 1 d . . . . .
C2 C 0.7924(6) 0.7638(5) 0.0283(3) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.6348(6) 0.7392(5) 0.2563(4) 0.058(2) Uani 1 1 d . . . . .
C17 C 1.0959(6) 0.7966(4) -0.0011(4) 0.070(2) Uani 1 1 d . . . . .
H17A H 1.041115 0.776570 -0.018803 0.105 Uiso 1 1 calc R U . . .
H17B H 1.133530 0.823021 -0.036840 0.105 Uiso 1 1 calc R U . . .
H17C H 1.066092 0.835330 0.029832 0.105 Uiso 1 1 calc R U . . .
C32 C 0.8716(5) 0.2043(5) 0.2382(4) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.9537(5) 0.8727(4) 0.3569(3) 0.0411(15) Uani 1 1 d . . . . .
C34 C 0.2274(5) 0.5142(5) 0.2326(4) 0.056(2) Uani 1 1 d . . . . .
C14 C 1.1878(5) 0.8461(5) 0.2439(3) 0.0533(19) Uani 1 1 d . . . . .
C49 C 0.3177(9) 0.3693(5) 0.4783(4) 0.117(5) Uani 1 1 d . . . . .
H49A H 0.386230 0.375943 0.487348 0.175 Uiso 1 1 calc R U . . .
H49B H 0.270804 0.381365 0.516129 0.175 Uiso 1 1 calc R U . . .
H49C H 0.293118 0.406090 0.439981 0.175 Uiso 1 1 calc R U . . .
C19 C 1.1863(5) 0.6483(4) 0.0004(3) 0.0482(17) Uani 1 1 d . . . . .
C18 C 1.2633(6) 0.7514(5) 0.0535(4) 0.070(2) Uani 1 1 d . . . . .
H18A H 1.241511 0.800122 0.075620 0.106 Uiso 1 1 calc R U . . .
H18B H 1.305304 0.763088 0.013973 0.106 Uiso 1 1 calc R U . . .
H18C H 1.303597 0.709161 0.082882 0.106 Uiso 1 1 calc R U . . .
C21 C 1.2835(6) 0.5874(5) 0.0222(3) 0.064(2) Uani 1 1 d . . . . .
H21A H 1.285782 0.582513 0.069848 0.096 Uiso 1 1 calc R U . . .
H21B H 1.344336 0.606201 0.002189 0.096 Uiso 1 1 calc R U . . .
H21C H 1.282082 0.534918 0.008201 0.096 Uiso 1 1 calc R U . . .
C53 C 0.4525(7) 0.2419(6) 0.5559(4) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.496244 0.193444 0.576415 0.125 Uiso 1 1 calc R U . . .
H53B H 0.421046 0.276404 0.589476 0.125 Uiso 1 1 calc R U . . .
H53C H 0.493908 0.271128 0.524427 0.125 Uiso 1 1 calc R U . . .
C15 C 1.2837(7) 0.8187(7) 0.2856(5) 0.083(3) Uani 1 1 d . . . . .
C20 C 1.1869(6) 0.6588(5) -0.0722(3) 0.061(2) Uani 1 1 d . . . . .
H20A H 1.194251 0.606227 -0.088304 0.091 Uiso 1 1 calc R U . . .
H20B H 1.244317 0.683761 -0.089755 0.091 Uiso 1 1 calc R U . . .
H20C H 1.122424 0.693306 -0.086312 0.091 Uiso 1 1 calc R U . . .
C50 C 0.2183(6) 0.2774(8) 0.4429(4) 0.123(5) Uani 1 1 d . . . . .
H50A H 0.213721 0.295285 0.396061 0.184 Uiso 1 1 calc R U . . .
H50B H 0.163602 0.310869 0.467330 0.184 Uiso 1 1 calc R U . . .
H50C H 0.210781 0.221162 0.450993 0.184 Uiso 1 1 calc R U . . .
C51 C 0.3638(7) 0.2168(5) 0.5184(4) 0.073(3) Uani 1 1 d . . . . .
N7 N 0.5353(4) 0.1858(3) 0.3105(2) 0.0303(11) Uani 1 1 d . . . . .
F8 F 0.9580(5) 0.9444(3) 0.4485(2) 0.111(2) Uani 1 1 d . . . . .
F7 F 0.8346(5) 0.9861(3) 0.3851(3) 0.1003(19) Uani 1 1 d . . . . .
C26 C 0.9268(5) 0.4883(4) 0.1783(3) 0.0381(15) Uani 1 1 d . . . . .
H26 H 0.911281 0.437698 0.173291 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5023(5) 0.1419(3) 0.3638(3) 0.0355(14) Uani 1 1 d . . . . .
F9 F 0.9843(5) 1.0045(3) 0.3547(3) 0.108(2) Uani 1 1 d . . . . .
C56 C 0.5231(5) 0.0584(4) 0.3694(3) 0.0477(18) Uani 1 1 d . . . . .
H56 H 0.500501 0.028658 0.407604 0.057 Uiso 1 1 calc R U . . .
C0AA C 0.9365(7) 0.9518(5) 0.3865(4) 0.065(2) Uani 1 1 d . . . . .
C59 C 0.5867(4) 0.1463(3) 0.2627(3) 0.0281(12) Uani 1 1 d . . . . .
H59 H 0.608810 0.177253 0.225017 0.034 Uiso 1 1 calc R U . . .
C57 C 0.5764(5) 0.0191(4) 0.3194(3) 0.0451(17) Uani 1 1 d . . . . .
H57 H 0.590271 -0.037961 0.322628 0.054 Uiso 1 1 calc R U . . .
F14 F 1.1742(6) 1.0500(4) 0.1147(4) 0.166(4) Uani 1 1 d . . . . .
F15 F 1.1114(7) 0.9944(3) 0.0500(2) 0.148(3) Uani 1 1 d . . . . .
C58 C 0.6103(4) 0.0637(3) 0.2637(3) 0.0297(13) Uani 1 1 d . . . . .
F27 F 0.4233(4) 0.2313(3) 0.12000(19) 0.0703(14) Uani 1 1 d . . . . .
F25 F 0.3777(5) 0.3387(3) 0.0587(3) 0.117(2) Uani 1 1 d . . . . .
F26 F 0.5258(5) 0.2709(4) 0.0494(3) 0.135(3) Uani 1 1 d . U . . .
F24 F 0.3911(7) 0.5508(4) 0.4629(2) 0.156(3) Uani 1 1 d . . . . .
F22 F 0.5222(6) 0.5728(4) 0.4188(4) 0.145(3) Uani 1 1 d . . . . .
C1AA C 0.4255(7) 0.5736(4) 0.4073(3) 0.054(2) Uani 1 1 d . . . . .
F23 F 0.3922(6) 0.6461(3) 0.3905(3) 0.141(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.380(4) . ?
Gd1 N8 2.690(5) . ?
Gd1 O6 2.421(4) . ?
Gd1 O1 2.399(4) . ?
Gd1 O5 2.368(4) . ?
Gd1 O3 2.396(4) . ?
Gd1 O4 2.403(4) . ?
Gd1 O7 2.346(4) . ?
Gd1 N3 2.777(5) . ?
Gd2 O15 2.370(4) . ?
Gd2 N4 2.696(5) . ?
Gd2 O13 2.402(4) . ?
Gd2 O12 2.392(4) . ?
Gd2 O11 2.395(3) . ?
Gd2 O14 2.400(4) . ?
Gd2 O9 2.448(4) . ?
Gd2 O10 2.355(4) . ?
Gd2 N7 2.777(5) . ?
O15 N5 1.294(6) . ?
O2 C4 1.251(7) . ?
N8 C63 1.330(7) . ?
N8 C64 1.344(6) . ?
N4 C2AA 1.348(7) . ?
N4 C31 1.348(7) . ?
O13 C43 1.249(6) . ?
O12 C41 1.255(6) . ?
O6 C14 1.240(8) . ?
O11 C38 1.252(6) . ?
O1 C1 1.239(7) . ?
O5 C11 1.266(7) . ?
O3 C6 1.269(7) . ?
F31 C32 1.320(8) . ?
F4 C5 1.339(9) . ?
O14 C46 1.250(7) . ?
N2 C22 1.369(7) . ?
N2 O8 1.260(6) . ?
N2 C19 1.477(8) . ?
O9 C33 1.235(7) . ?
N1 O7 1.290(5) . ?
N1 C22 1.318(7) . ?
N1 C16 1.498(7) . ?
F36 C47 1.313(8) . ?
O4 C9 1.255(7) . ?
C28 C2AA 1.389(8) . ?
C28 C27 1.491(8) . ?
C28 C29 1.391(8) . ?
F32 C32 1.329(8) . ?
F5 C5 1.331(8) . ?
N5 C54 1.328(7) . ?
N5 C48 1.500(7) . ?
F34 C47 1.330(9) . ?
O10 C36 1.238(7) . ?
F28 C42 1.321(7) . ?
C2AA H2AA 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.382(8) . ?
N3 C24 1.328(7) . ?
N3 C23 1.350(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.386(8) . ?
C64 H64 0.9500 . ?
C64 C60 1.373(7) . ?
F35 C47 1.316(8) . ?
F33 C32 1.335(8) . ?
C38 C40 1.379(8) . ?
C38 C96 1.518(8) . ?
C27 C24 1.385(8) . ?
C27 C26 1.383(8) . ?
C60 C61 1.392(8) . ?
C60 C58 1.486(7) 1_565 ?
C40 H40 0.9500 . ?
C40 C41 1.398(8) . ?
N46 C54 1.364(7) . ?
N46 O16 1.263(7) . ?
N46 C51 1.502(9) . ?
F30 C42 1.333(8) . ?
F10 C10 1.352(8) . ?
C22 C23 1.472(8) . ?
F1 C2 1.319(9) . ?
F6 C5 1.325(8) . ?
C36 C35 1.387(9) . ?
C36 C1AA 1.527(8) . ?
C9 C8 1.394(9) . ?
C9 C10 1.521(9) . ?
F19 C34 1.323(8) . ?
C24 H24 0.9500 . ?
C4 C3 1.376(8) . ?
C4 C5 1.535(9) . ?
C54 C55 1.462(8) . ?
F29 C42 1.319(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(8) . ?
F13 C12 1.273(8) . ?
C23 C25 1.392(8) . ?
C33 C35 1.401(9) . ?
C33 C34 1.525(8) . ?
C43 C45 1.387(8) . ?
C43 C32 1.536(8) . ?
F3 C2 1.281(9) . ?
C48 C49 1.492(10) . ?
C48 C50 1.526(10) . ?
C48 C51 1.546(10) . ?
C46 C45 1.394(8) . ?
C46 C47 1.550(8) . ?
C16 C17 1.584(10) . ?
C16 C19 1.526(9) . ?
C16 C18 1.486(9) . ?
C3 H3 0.9500 . ?
C3 C1 1.395(8) . ?
C12 C11 1.513(9) . ?
C12 F14 1.289(8) . ?
C12 F15 1.269(8) . ?
C8 H8 0.9500 . ?
C8 C6 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(8) . ?
C61 H61 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.465(9) . ?
F2 C2 1.311(8) . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.360(8) . ?
F11 C10 1.278(8) . ?
C42 C41 1.521(8) . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
F20 C34 1.306(9) . ?
F16 C15 1.283(11) . ?
C13 H13 0.9500 . ?
C13 C11 1.385(9) . ?
C13 C14 1.396(10) . ?
F17 C15 1.352(12) . ?
C96 F27 1.292(7) . ?
C96 F25 1.327(9) . ?
C96 F26 1.294(8) . ?
C1 C2 1.545(8) . ?
F21 C34 1.306(8) . ?
F12 C10 1.292(7) . ?
F18 C15 1.284(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 C0AA 1.519(9) . ?
C14 C15 1.553(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C19 C21 1.546(10) . ?
C19 C20 1.487(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C51 1.616(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N7 C55 1.355(7) . ?
N7 C59 1.332(6) . ?
F8 C0AA 1.316(8) . ?
F7 C0AA 1.368(10) . ?
C26 H26 0.9500 . ?
C55 C56 1.390(8) . ?
F9 C0AA 1.299(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.381(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.402(8) . ?
F24 C1AA 1.251(9) . ?
F22 C1AA 1.328(9) . ?
C1AA F23 1.243(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 N8 69.13(13) . . ?
O2 Gd1 O6 142.08(13) . . ?
O2 Gd1 O1 73.74(13) . . ?
O2 Gd1 O3 84.00(14) . . ?
O2 Gd1 O4 75.47(14) . . ?
O2 Gd1 N3 72.45(13) . . ?
N8 Gd1 N3 126.76(13) . . ?
O6 Gd1 N8 125.42(14) . . ?
O6 Gd1 N3 107.57(14) . . ?
O1 Gd1 N8 68.66(13) . . ?
O1 Gd1 O6 142.45(13) . . ?
O1 Gd1 O4 133.20(13) . . ?
O1 Gd1 N3 66.14(13) . . ?
O5 Gd1 O2 135.34(13) . . ?
O5 Gd1 N8 66.29(13) . . ?
O5 Gd1 O6 71.68(13) . . ?
O5 Gd1 O1 87.78(13) . . ?
O5 Gd1 O3 83.54(13) . . ?
O5 Gd1 O4 138.13(13) . . ?
O5 Gd1 N3 136.01(13) . . ?
O3 Gd1 N8 70.12(13) . . ?
O3 Gd1 O6 72.09(14) . . ?
O3 Gd1 O1 137.88(13) . . ?
O3 Gd1 O4 70.95(13) . . ?
O3 Gd1 N3 139.48(13) . . ?
O4 Gd1 N8 129.15(13) . . ?
O4 Gd1 O6 69.17(13) . . ?
O4 Gd1 N3 71.46(13) . . ?
O7 Gd1 O2 135.45(13) . . ?
O7 Gd1 N8 126.67(14) . . ?
O7 Gd1 O6 68.54(13) . . ?
O7 Gd1 O1 75.82(13) . . ?
O7 Gd1 O5 74.05(13) . . ?
O7 Gd1 O3 139.07(14) . . ?
O7 Gd1 O4 104.18(14) . . ?
O7 Gd1 N3 65.77(13) . . ?
O15 Gd2 N4 132.57(13) . . ?
O15 Gd2 O13 137.01(13) . . ?
O15 Gd2 O12 135.85(13) . . ?
O15 Gd2 O11 98.92(14) . . ?
O15 Gd2 O14 80.15(14) . . ?
O15 Gd2 O9 65.62(13) . . ?
O15 Gd2 N7 65.10(13) . . ?
N4 Gd2 N7 128.11(14) . . ?
O13 Gd2 N4 68.33(13) . . ?
O13 Gd2 O9 141.36(12) . . ?
O13 Gd2 N7 73.24(13) . . ?
O12 Gd2 N4 69.67(13) . . ?
O12 Gd2 O13 83.45(13) . . ?
O12 Gd2 O11 71.18(12) . . ?
O12 Gd2 O14 138.92(13) . . ?
O12 Gd2 O9 70.75(13) . . ?
O12 Gd2 N7 138.18(13) . . ?
O11 Gd2 N4 128.47(13) . . ?
O11 Gd2 O13 75.17(13) . . ?
O11 Gd2 O14 131.71(13) . . ?
O11 Gd2 O9 69.60(13) . . ?
O11 Gd2 N7 69.55(13) . . ?
O14 Gd2 N4 70.22(13) . . ?
O14 Gd2 O13 73.93(13) . . ?
O14 Gd2 O9 143.24(13) . . ?
O14 Gd2 N7 66.53(13) . . ?
O9 Gd2 N4 124.25(13) . . ?
O9 Gd2 N7 107.57(13) . . ?
O10 Gd2 O15 75.20(14) . . ?
O10 Gd2 N4 67.15(14) . . ?
O10 Gd2 O13 135.21(13) . . ?
O10 Gd2 O12 85.81(13) . . ?
O10 Gd2 O11 140.20(13) . . ?
O10 Gd2 O14 86.78(13) . . ?
O10 Gd2 O9 72.35(13) . . ?
O10 Gd2 N7 134.80(13) . . ?
N5 O15 Gd2 129.1(3) . . ?
C4 O2 Gd1 133.3(4) . . ?
C63 N8 Gd1 121.4(4) . . ?
C63 N8 C64 117.1(5) . . ?
C64 N8 Gd1 121.4(4) . . ?
C2AA N4 Gd2 122.7(3) . . ?
C2AA N4 C31 116.3(5) . . ?
C31 N4 Gd2 120.9(4) . . ?
C43 O13 Gd2 132.5(3) . . ?
C41 O12 Gd2 133.7(4) . . ?
C14 O6 Gd1 135.0(4) . . ?
C38 O11 Gd2 133.6(4) . . ?
C1 O1 Gd1 133.0(4) . . ?
C11 O5 Gd1 135.8(4) . . ?
C6 O3 Gd1 133.7(4) . . ?
C46 O14 Gd2 132.1(4) . . ?
C22 N2 C19 111.3(5) . . ?
O8 N2 C22 127.3(5) . . ?
O8 N2 C19 120.9(5) . . ?
C33 O9 Gd2 132.6(4) . . ?
O7 N1 C22 128.0(4) . . ?
O7 N1 C16 118.4(4) . . ?
C22 N1 C16 113.5(5) . . ?
C9 O4 Gd1 132.9(4) . . ?
C2AA C28 C27 120.6(5) . . ?
C2AA C28 C29 118.1(5) . . ?
C29 C28 C27 121.2(5) . . ?
N1 O7 Gd1 132.7(3) . . ?
O15 N5 C54 127.7(5) . . ?
O15 N5 C48 118.9(5) . . ?
C54 N5 C48 113.0(5) . . ?
C36 O10 Gd2 135.2(4) . . ?
N4 C2AA C28 124.6(5) . . ?
N4 C2AA H2AA 117.7 . . ?
C28 C2AA H2AA 117.7 . . ?
N8 C63 H63 118.6 . . ?
N8 C63 C62 122.8(5) . . ?
C62 C63 H63 118.6 . . ?
C24 N3 Gd1 113.6(3) . . ?
C24 N3 C23 117.0(5) . . ?
C23 N3 Gd1 128.4(3) . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.7(5) . . ?
C61 C62 H62 120.1 . . ?
N8 C64 H64 117.9 . . ?
N8 C64 C60 124.2(5) . . ?
C60 C64 H64 117.9 . . ?
O11 C38 C40 128.1(5) . . ?
O11 C38 C96 114.2(5) . . ?
C40 C38 C96 117.7(5) . . ?
C24 C27 C28 119.8(5) . . ?
C26 C27 C28 123.3(5) . . ?
C26 C27 C24 116.8(5) . . ?
C64 C60 C61 118.3(5) . . ?
C64 C60 C58 120.5(5) . 1_565 ?
C61 C60 C58 121.1(5) . 1_565 ?
C38 C40 H40 119.4 . . ?
C38 C40 C41 121.3(5) . . ?
C41 C40 H40 119.4 . . ?
C54 N46 C51 112.2(5) . . ?
O16 N46 C54 127.3(5) . . ?
O16 N46 C51 119.7(5) . . ?
N2 C22 C23 125.4(5) . . ?
N1 C22 N2 107.2(5) . . ?
N1 C22 C23 127.2(5) . . ?
O10 C36 C35 128.7(6) . . ?
O10 C36 C1AA 114.7(6) . . ?
C35 C36 C1AA 116.6(6) . . ?
O4 C9 C8 128.4(6) . . ?
O4 C9 C10 114.4(6) . . ?
C8 C9 C10 117.1(6) . . ?
N3 C24 C27 124.7(5) . . ?
N3 C24 H24 117.6 . . ?
C27 C24 H24 117.6 . . ?
O2 C4 C3 128.6(6) . . ?
O2 C4 C5 113.3(6) . . ?
C3 C4 C5 118.2(6) . . ?
N5 C54 N46 107.5(5) . . ?
N5 C54 C55 126.5(5) . . ?
N46 C54 C55 126.0(5) . . ?
N4 C31 H31 118.5 . . ?
N4 C31 C30 123.0(5) . . ?
C30 C31 H31 118.5 . . ?
N3 C23 C22 117.5(5) . . ?
N3 C23 C25 122.1(5) . . ?
C25 C23 C22 120.2(5) . . ?
O9 C33 C35 128.5(6) . . ?
O9 C33 C34 115.5(6) . . ?
C35 C33 C34 115.9(6) . . ?
O13 C43 C45 129.9(5) . . ?
O13 C43 C32 112.0(5) . . ?
C45 C43 C32 118.1(5) . . ?
N5 C48 C50 104.7(6) . . ?
N5 C48 C51 100.6(5) . . ?
C49 C48 N5 111.3(5) . . ?
C49 C48 C50 109.2(8) . . ?
C49 C48 C51 117.7(7) . . ?
C50 C48 C51 112.3(7) . . ?
O14 C46 C45 130.4(6) . . ?
O14 C46 C47 113.8(6) . . ?
C45 C46 C47 115.8(6) . . ?
N1 C16 C17 103.9(5) . . ?
N1 C16 C19 100.1(5) . . ?
C19 C16 C17 111.6(6) . . ?
C18 C16 N1 110.7(5) . . ?
C18 C16 C17 109.9(6) . . ?
C18 C16 C19 119.2(6) . . ?
C4 C3 H3 118.4 . . ?
C4 C3 C1 123.1(6) . . ?
C1 C3 H3 118.4 . . ?
F13 C12 C11 113.0(6) . . ?
F13 C12 F14 103.1(7) . . ?
F14 C12 C11 114.9(6) . . ?
F15 C12 F13 106.1(7) . . ?
F15 C12 C11 112.5(6) . . ?
F15 C12 F14 106.4(7) . . ?
C9 C8 H8 119.6 . . ?
C6 C8 C9 120.8(6) . . ?
C6 C8 H8 119.6 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 118.0(5) . . ?
C30 C29 H29 121.0 . . ?
C62 C61 C60 117.8(5) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C43 C45 C46 121.1(6) . . ?
C43 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C23 C25 H25 120.5 . . ?
C26 C25 C23 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
F28 C42 F30 105.8(6) . . ?
F28 C42 C41 114.4(5) . . ?
F30 C42 C41 111.0(6) . . ?
F29 C42 F28 106.6(6) . . ?
F29 C42 F30 106.9(6) . . ?
F29 C42 C41 111.6(6) . . ?
C36 C35 C33 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C33 C35 H35 119.2 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C11 C13 H13 119.4 . . ?
C11 C13 C14 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
O5 C11 C12 113.7(6) . . ?
O5 C11 C13 128.1(6) . . ?
C13 C11 C12 118.1(6) . . ?
F27 C96 C38 115.3(5) . . ?
F27 C96 F25 107.1(6) . . ?
F27 C96 F26 106.8(7) . . ?
F25 C96 C38 111.5(6) . . ?
F26 C96 C38 110.2(6) . . ?
F26 C96 F25 105.4(6) . . ?
O1 C1 C3 128.3(5) . . ?
O1 C1 C2 112.7(5) . . ?
C3 C1 C2 119.0(6) . . ?
O12 C41 C40 127.3(6) . . ?
O12 C41 C42 114.5(5) . . ?
C40 C41 C42 118.2(5) . . ?
F36 C47 F34 106.3(6) . . ?
F36 C47 F35 108.5(6) . . ?
F36 C47 C46 110.8(6) . . ?
F34 C47 C46 109.1(6) . . ?
F35 C47 F34 106.7(6) . . ?
F35 C47 C46 115.1(6) . . ?
F10 C10 C9 109.1(6) . . ?
F11 C10 F10 103.2(7) . . ?
F11 C10 C9 113.3(6) . . ?
F11 C10 F12 111.9(7) . . ?
F12 C10 F10 102.5(6) . . ?
F12 C10 C9 115.4(6) . . ?
F1 C2 C1 109.2(6) . . ?
F3 C2 F1 107.9(7) . . ?
F3 C2 F2 107.1(7) . . ?
F3 C2 C1 113.1(6) . . ?
F2 C2 F1 106.2(7) . . ?
F2 C2 C1 113.0(6) . . ?
F4 C5 C4 110.2(6) . . ?
F5 C5 F4 106.5(6) . . ?
F5 C5 C4 111.1(6) . . ?
F6 C5 F4 108.2(7) . . ?
F6 C5 F5 106.6(6) . . ?
F6 C5 C4 113.9(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F31 C32 F32 107.2(6) . . ?
F31 C32 F33 107.8(7) . . ?
F31 C32 C43 111.1(6) . . ?
F32 C32 F33 106.8(6) . . ?
F32 C32 C43 110.1(6) . . ?
F33 C32 C43 113.5(6) . . ?
O3 C6 C8 127.7(6) . . ?
O3 C6 C0AA 113.3(6) . . ?
C8 C6 C0AA 119.0(6) . . ?
F19 C34 C33 111.4(6) . . ?
F20 C34 F19 105.5(6) . . ?
F20 C34 C33 112.4(6) . . ?
F21 C34 F19 105.7(7) . . ?
F21 C34 C33 112.9(6) . . ?
F21 C34 F20 108.5(7) . . ?
O6 C14 C13 128.1(6) . . ?
O6 C14 C15 113.0(7) . . ?
C13 C14 C15 118.8(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C19 C16 101.3(5) . . ?
N2 C19 C21 106.3(6) . . ?
N2 C19 C20 111.0(6) . . ?
C16 C19 C21 111.0(6) . . ?
C20 C19 C16 117.7(6) . . ?
C20 C19 C21 108.9(6) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
F16 C15 F17 108.2(9) . . ?
F16 C15 F18 110.3(9) . . ?
F16 C15 C14 112.1(8) . . ?
F17 C15 C14 108.5(8) . . ?
F18 C15 F17 104.0(9) . . ?
F18 C15 C14 113.4(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N46 C51 C48 99.9(6) . . ?
N46 C51 C53 106.2(7) . . ?
C48 C51 C53 110.0(7) . . ?
C52 C51 N46 112.2(6) . . ?
C52 C51 C48 119.5(7) . . ?
C52 C51 C53 108.2(7) . . ?
C55 N7 Gd2 128.1(4) . . ?
C59 N7 Gd2 113.1(3) . . ?
C59 N7 C55 117.7(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.8 . . ?
N7 C55 C54 117.4(5) . . ?
N7 C55 C56 121.5(5) . . ?
C56 C55 C54 121.1(5) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.6(6) . . ?
C57 C56 H56 120.2 . . ?
F8 C0AA C6 114.3(7) . . ?
F8 C0AA F7 105.1(7) . . ?
F7 C0AA C6 108.5(6) . . ?
F9 C0AA C6 114.2(7) . . ?
F9 C0AA F8 108.3(7) . . ?
F9 C0AA F7 105.7(7) . . ?
N7 C59 H59 117.6 . . ?
N7 C59 C58 124.9(5) . . ?
C58 C59 H59 117.6 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C60 119.9(5) . 1_545 ?
C59 C58 C57 116.7(5) . . ?
C57 C58 C60 123.2(5) . 1_545 ?
F24 C1AA C36 112.6(7) . . ?
F24 C1AA F22 101.5(7) . . ?
F22 C1AA C36 110.2(6) . . ?
F23 C1AA C36 116.2(6) . . ?
F23 C1AA F24 112.5(7) . . ?
F23 C1AA F22 102.2(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
Gd1 O2 C4 C3 0.3(10) . . . . ?
Gd1 O2 C4 C5 -179.3(4) . . . . ?
Gd1 N8 C63 C62 -176.3(4) . . . . ?
Gd1 N8 C64 C60 173.8(4) . . . . ?
Gd1 O6 C14 C13 1.2(12) . . . . ?
Gd1 O6 C14 C15 -177.3(6) . . . . ?
Gd1 O1 C1 C3 -0.2(10) . . . . ?
Gd1 O1 C1 C2 179.3(4) . . . . ?
Gd1 O5 C11 C12 -177.9(4) . . . . ?
Gd1 O5 C11 C13 4.8(11) . . . . ?
Gd1 O3 C6 C8 -15.2(10) . . . . ?
Gd1 O3 C6 C0AA 163.9(5) . . . . ?
Gd1 O4 C9 C8 18.5(10) . . . . ?
Gd1 O4 C9 C10 -165.0(4) . . . . ?
Gd1 N3 C24 C27 168.1(5) . . . . ?
Gd1 N3 C23 C22 18.6(7) . . . . ?
Gd1 N3 C23 C25 -165.7(4) . . . . ?
Gd2 O15 N5 C54 -50.7(8) . . . . ?
Gd2 O15 N5 C48 138.1(4) . . . . ?
Gd2 N4 C2AA C28 175.5(4) . . . . ?
Gd2 N4 C31 C30 -177.8(5) . . . . ?
Gd2 O13 C43 C45 2.8(10) . . . . ?
Gd2 O13 C43 C32 -177.4(4) . . . . ?
Gd2 O12 C41 C40 -17.0(9) . . . . ?
Gd2 O12 C41 C42 162.7(4) . . . . ?
Gd2 O11 C38 C40 14.7(9) . . . . ?
Gd2 O11 C38 C96 -166.5(4) . . . . ?
Gd2 O14 C46 C45 0.4(10) . . . . ?
Gd2 O14 C46 C47 179.3(4) . . . . ?
Gd2 O9 C33 C35 -4.5(10) . . . . ?
Gd2 O9 C33 C34 179.2(4) . . . . ?
Gd2 O10 C36 C35 10.9(10) . . . . ?
Gd2 O10 C36 C1AA -171.8(4) . . . . ?
Gd2 N7 C55 C54 16.0(8) . . . . ?
Gd2 N7 C55 C56 -165.3(5) . . . . ?
Gd2 N7 C59 C58 167.7(4) . . . . ?
O15 N5 C54 N46 179.5(6) . . . . ?
O15 N5 C54 C55 -3.9(11) . . . . ?
O15 N5 C48 C49 -39.8(9) . . . . ?
O15 N5 C48 C50 78.0(8) . . . . ?
O15 N5 C48 C51 -165.4(6) . . . . ?
O2 C4 C3 C1 -0.7(11) . . . . ?
O2 C4 C5 F4 -55.0(8) . . . . ?
O2 C4 C5 F5 62.7(8) . . . . ?
O2 C4 C5 F6 -176.8(6) . . . . ?
N8 C63 C62 C61 1.7(9) . . . . ?
N8 C64 C60 C61 3.2(9) . . . . ?
N8 C64 C60 C58 -173.9(5) . . . 1_565 ?
N4 C31 C30 C29 2.0(10) . . . . ?
O13 C43 C45 C46 -0.1(11) . . . . ?
O13 C43 C32 F31 -53.4(8) . . . . ?
O13 C43 C32 F32 65.2(8) . . . . ?
O13 C43 C32 F33 -175.2(6) . . . . ?
O6 C14 C15 F16 -50.6(12) . . . . ?
O6 C14 C15 F17 68.8(9) . . . . ?
O6 C14 C15 F18 -176.2(9) . . . . ?
O11 C38 C40 C41 3.8(9) . . . . ?
O11 C38 C96 F27 16.6(9) . . . . ?
O11 C38 C96 F25 139.0(6) . . . . ?
O11 C38 C96 F26 -104.4(7) . . . . ?
O1 C1 C2 F1 68.8(8) . . . . ?
O1 C1 C2 F3 -51.4(9) . . . . ?
O1 C1 C2 F2 -173.3(7) . . . . ?
O3 C6 C0AA F8 177.1(7) . . . . ?
O3 C6 C0AA F7 60.2(9) . . . . ?
O3 C6 C0AA F9 -57.5(9) . . . . ?
O14 C46 C45 C43 -1.6(11) . . . . ?
O14 C46 C47 F36 -51.6(9) . . . . ?
O14 C46 C47 F34 65.1(8) . . . . ?
O14 C46 C47 F35 -175.1(6) . . . . ?
N2 C22 C23 N3 -174.7(5) . . . . ?
N2 C22 C23 C25 9.5(9) . . . . ?
O9 C33 C35 C36 -2.7(11) . . . . ?
O9 C33 C34 F19 -27.9(9) . . . . ?
O9 C33 C34 F20 90.3(7) . . . . ?
O9 C33 C34 F21 -146.6(7) . . . . ?
N1 C22 C23 N3 10.8(9) . . . . ?
N1 C22 C23 C25 -165.0(6) . . . . ?
N1 C16 C19 N2 23.8(6) . . . . ?
N1 C16 C19 C21 -88.7(6) . . . . ?
N1 C16 C19 C20 144.9(6) . . . . ?
O4 C9 C8 C6 2.6(11) . . . . ?
O4 C9 C10 F10 -71.2(7) . . . . ?
O4 C9 C10 F11 43.1(9) . . . . ?
O4 C9 C10 F12 174.1(6) . . . . ?
C28 C27 C24 N3 -177.7(5) . . . . ?
C28 C27 C26 C25 178.6(6) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
O7 N1 C22 N2 -178.3(5) . . . . ?
O7 N1 C22 C23 -3.0(9) . . . . ?
O7 N1 C16 C17 -81.0(6) . . . . ?
O7 N1 C16 C19 163.6(5) . . . . ?
O7 N1 C16 C18 36.9(8) . . . . ?
N5 C54 C55 N7 16.3(10) . . . . ?
N5 C54 C55 C56 -162.3(7) . . . . ?
N5 C48 C51 N46 -24.3(7) . . . . ?
N5 C48 C51 C52 -146.9(7) . . . . ?
N5 C48 C51 C53 87.1(6) . . . . ?
O10 C36 C35 C33 -0.2(11) . . . . ?
O10 C36 C1AA F24 -77.9(9) . . . . ?
O10 C36 C1AA F22 34.7(9) . . . . ?
O10 C36 C1AA F23 150.2(8) . . . . ?
F28 C42 C41 O12 168.3(6) . . . . ?
F28 C42 C41 C40 -12.0(9) . . . . ?
C2AA N4 C31 C30 -1.7(8) . . . . ?
C2AA C28 C27 C24 140.0(6) . . . . ?
C2AA C28 C27 C26 -37.8(9) . . . . ?
C2AA C28 C29 C30 -2.0(9) . . . . ?
C63 N8 C64 C60 -1.9(8) . . . . ?
C63 C62 C61 C60 -0.3(9) . . . . ?
N3 C23 C25 C26 -1.5(9) . . . . ?
C64 N8 C63 C62 -0.6(8) . . . . ?
C64 C60 C61 C62 -2.0(9) . . . . ?
C38 C40 C41 O12 -2.6(9) . . . . ?
C38 C40 C41 C42 177.7(6) . . . . ?
C27 C28 C2AA N4 -175.6(5) . . . . ?
C27 C28 C29 C30 176.0(6) . . . . ?
C40 C38 C96 F27 -164.4(6) . . . . ?
C40 C38 C96 F25 -42.1(8) . . . . ?
C40 C38 C96 F26 74.5(8) . . . . ?
N46 C54 C55 N7 -167.6(7) . . . . ?
N46 C54 C55 C56 13.7(11) . . . . ?
F30 C42 C41 O12 48.6(8) . . . . ?
F30 C42 C41 C40 -131.6(6) . . . . ?
C22 N2 C19 C16 -24.2(7) . . . . ?
C22 N2 C19 C21 91.8(6) . . . . ?
C22 N2 C19 C20 -149.9(6) . . . . ?
C22 N1 O7 Gd1 -44.9(8) . . . . ?
C22 N1 C16 C17 96.3(6) . . . . ?
C22 N1 C16 C19 -19.1(7) . . . . ?
C22 N1 C16 C18 -145.8(6) . . . . ?
C22 C23 C25 C26 174.1(6) . . . . ?
O8 N2 C22 N1 -174.6(6) . . . . ?
O8 N2 C22 C23 10.0(10) . . . . ?
O8 N2 C19 C16 162.9(6) . . . . ?
O8 N2 C19 C21 -81.1(7) . . . . ?
O8 N2 C19 C20 37.2(9) . . . . ?
C9 C8 C6 O3 -4.4(11) . . . . ?
C9 C8 C6 C0AA 176.5(7) . . . . ?
C24 N3 C23 C22 -173.3(5) . . . . ?
C24 N3 C23 C25 2.4(8) . . . . ?
C24 C27 C26 C25 0.8(9) . . . . ?
C4 C3 C1 O1 0.7(11) . . . . ?
C4 C3 C1 C2 -178.8(6) . . . . ?
C54 N5 C48 C49 147.7(7) . . . . ?
C54 N5 C48 C50 -94.4(8) . . . . ?
C54 N5 C48 C51 22.2(8) . . . . ?
C54 N46 C51 C48 22.3(9) . . . . ?
C54 N46 C51 C52 150.0(7) . . . . ?
C54 N46 C51 C53 -92.0(8) . . . . ?
C54 C55 C56 C57 177.2(7) . . . . ?
F29 C42 C41 O12 -70.5(7) . . . . ?
F29 C42 C41 C40 109.2(6) . . . . ?
C31 N4 C2AA C28 -0.6(8) . . . . ?
F13 C12 C11 O5 56.7(9) . . . . ?
F13 C12 C11 C13 -125.8(8) . . . . ?
C23 N3 C24 C27 -1.8(8) . . . . ?
C23 C25 C26 C27 -0.2(10) . . . . ?
O16 N46 C54 N5 -179.0(8) . . . . ?
O16 N46 C54 C55 4.3(13) . . . . ?
O16 N46 C51 C48 -167.2(7) . . . . ?
O16 N46 C51 C52 -39.5(11) . . . . ?
O16 N46 C51 C53 78.5(9) . . . . ?
C48 N5 C54 N46 -8.8(8) . . . . ?
C48 N5 C54 C55 167.8(6) . . . . ?
C16 N1 O7 Gd1 132.0(4) . . . . ?
C16 N1 C22 N2 4.7(7) . . . . ?
C16 N1 C22 C23 -180.0(5) . . . . ?
C3 C4 C5 F4 125.3(7) . . . . ?
C3 C4 C5 F5 -117.0(7) . . . . ?
C3 C4 C5 F6 3.5(10) . . . . ?
C3 C1 C2 F1 -111.6(7) . . . . ?
C3 C1 C2 F3 128.2(7) . . . . ?
C3 C1 C2 F2 6.3(10) . . . . ?
C8 C9 C10 F10 105.7(7) . . . . ?
C8 C9 C10 F11 -140.0(7) . . . . ?
C8 C9 C10 F12 -9.0(9) . . . . ?
C8 C6 C0AA F8 -3.7(11) . . . . ?
C8 C6 C0AA F7 -120.6(7) . . . . ?
C8 C6 C0AA F9 121.7(8) . . . . ?
C29 C28 C2AA N4 2.4(9) . . . . ?
C29 C28 C27 C24 -38.0(8) . . . . ?
C29 C28 C27 C26 144.3(6) . . . . ?
C45 C43 C32 F31 126.4(7) . . . . ?
C45 C43 C32 F32 -115.0(7) . . . . ?
C45 C43 C32 F33 4.6(10) . . . . ?
C45 C46 C47 F36 127.5(7) . . . . ?
C45 C46 C47 F34 -115.9(7) . . . . ?
C45 C46 C47 F35 4.0(10) . . . . ?
C35 C36 C1AA F24 99.7(9) . . . . ?
C35 C36 C1AA F22 -147.7(7) . . . . ?
C35 C36 C1AA F23 -32.2(11) . . . . ?
C35 C33 C34 F19 155.4(6) . . . . ?
C35 C33 C34 F20 -86.5(8) . . . . ?
C35 C33 C34 F21 36.6(9) . . . . ?
C13 C14 C15 F16 130.8(9) . . . . ?
C13 C14 C15 F17 -109.8(9) . . . . ?
C13 C14 C15 F18 5.2(14) . . . . ?
C11 C13 C14 O6 -2.0(13) . . . . ?
C11 C13 C14 C15 176.4(8) . . . . ?
C96 C38 C40 C41 -175.0(6) . . . . ?
C47 C46 C45 C43 179.5(6) . . . . ?
C10 C9 C8 C6 -173.8(6) . . . . ?
C5 C4 C3 C1 178.9(6) . . . . ?
C17 C16 C19 N2 -85.6(6) . . . . ?
C17 C16 C19 C21 161.9(5) . . . . ?
C17 C16 C19 C20 35.5(8) . . . . ?
C32 C43 C45 C46 -179.8(6) . . . . ?
C34 C33 C35 C36 173.6(6) . . . . ?
C14 C13 C11 O5 -1.0(13) . . . . ?
C14 C13 C11 C12 -178.1(7) . . . . ?
C49 C48 C51 N46 -145.3(7) . . . . ?
C49 C48 C51 C52 92.0(9) . . . . ?
C49 C48 C51 C53 -33.9(9) . . . . ?
C19 N2 C22 N1 13.0(7) . . . . ?
C19 N2 C22 C23 -162.4(6) . . . . ?
C18 C16 C19 N2 144.5(6) . . . . ?
C18 C16 C19 C21 32.0(8) . . . . ?
C18 C16 C19 C20 -94.4(8) . . . . ?
C50 C48 C51 N46 86.6(7) . . . . ?
C50 C48 C51 C52 -36.1(10) . . . . ?
C50 C48 C51 C53 -162.0(7) . . . . ?
C51 N46 C54 N5 -9.5(9) . . . . ?
C51 N46 C54 C55 173.8(7) . . . . ?
N7 C55 C56 C57 -1.4(10) . . . . ?
N7 C59 C58 C60 -174.8(5) . . . 1_545 ?
N7 C59 C58 C57 0.5(9) . . . . ?
C26 C27 C24 N3 0.2(9) . . . . ?
C55 N7 C59 C58 -1.1(9) . . . . ?
C55 C56 C57 C58 0.8(11) . . . . ?
C56 C57 C58 C60 174.8(6) . . . 1_545 ?
C56 C57 C58 C59 -0.3(9) . . . . ?
C59 N7 C55 C54 -177.2(5) . . . . ?
C59 N7 C55 C56 1.5(9) . . . . ?
F14 C12 C11 O5 174.7(7) . . . . ?
F14 C12 C11 C13 -7.8(11) . . . . ?
F15 C12 C11 O5 -63.4(9) . . . . ?
F15 C12 C11 C13 114.1(9) . . . . ?
C58 C60 C61 C62 175.1(5) 1_565 . . . ?
C1AA C36 C35 C33 -177.5(6) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id 1-Gd
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Nd
_database_code_depnum_ccdc_archive 'CCDC 2395552'
loop_
_audit_author_name
_audit_author_address
'yan zhou'
;NANKAI UNIVERSITY
China
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        2-Nd
_chemical_formula_moiety         'C64 H44 F36 N8 Nd2 O16'
_chemical_formula_sum            'C64 H44 F36 N8 Nd2 O16'
_chemical_formula_weight         2153.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Nd Nd -0.1943 3.0179 '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                   13.3092(5)
_cell_length_b                   17.0890(9)
_cell_length_c                   20.6746(9)
_cell_angle_alpha                83.017(4)
_cell_angle_beta                 85.211(3)
_cell_angle_gamma                78.285(4)
_cell_volume                     4561.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13831
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      31.0480
_cell_measurement_theta_min      2.2730
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36262
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.565
_diffrn_ambient_temperature      113.1500
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    5.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    5.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    5.00    --  -30.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0276056000
_diffrn_orient_matrix_UB_12      -0.0306090000
_diffrn_orient_matrix_UB_13      0.0217470000
_diffrn_orient_matrix_UB_21      0.0150561000
_diffrn_orient_matrix_UB_22      0.0296533000
_diffrn_orient_matrix_UB_23      0.0162160000
_diffrn_orient_matrix_UB_31      -0.0445479000
_diffrn_orient_matrix_UB_32      0.0012317000
_diffrn_orient_matrix_UB_33      0.0215215000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13000
_reflns_number_total             16521
_reflns_odcompleteness_completeness 98.48
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.739
_refine_diff_density_min         -2.598
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         16521
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.040
_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)+(0.1404P)²+36.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C19(H19), C2(H2), C1(H1), C52(H52), C24(H24), C21(H21),
 C5(H5), C62(H62), C18(H18), C10(H10), C8(H8), C57(H57), C47(H47), C7(H7),
 C37(H37), C25(H25), C42(H42), C26(H26)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C34(H34A,H34B,
 H34C), C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Nd2 Nd 0.95645(4) 0.15368(3) 0.20357(2) 0.03686(16) Uani 1 1 d . . . . .
Nd1 Nd 0.53403(4) 0.70477(3) 0.28620(2) 0.03925(17) Uani 1 1 d . . . . .
O2 O 0.6138(5) 0.7209(4) 0.3853(3) 0.0443(15) Uani 1 1 d . . . . .
F6 F 0.9087(5) 0.7052(5) 0.2116(3) 0.085(2) Uani 1 1 d . . . . .
O3 O 0.7021(5) 0.7364(4) 0.2544(3) 0.0444(15) Uani 1 1 d . . . . .
O8 O 1.1045(5) 0.1879(4) 0.1406(3) 0.0492(16) Uani 1 1 d . . . . .
F24 F 0.5879(5) 0.2384(5) 0.2907(3) 0.084(2) Uani 1 1 d . . . . .
O12 O 0.9891(5) 0.1957(4) 0.3069(3) 0.0417(14) Uani 1 1 d . . . . .
F30 F 0.9587(7) -0.0610(4) 0.4430(3) 0.084(2) Uani 1 1 d . . . . .
O7 O 0.4698(5) 0.5919(4) 0.3449(3) 0.0474(15) Uani 1 1 d . . . . .
O9 O 0.8704(5) 0.2298(4) 0.1088(3) 0.0441(15) Uani 1 1 d . . . . .
O11 O 0.9239(5) 0.0529(4) 0.2935(3) 0.0460(15) Uani 1 1 d . . . . .
F21 F 0.6729(6) 0.3514(5) 0.0225(3) 0.097(3) Uani 1 1 d . . . . .
O10 O 0.7890(5) 0.2269(4) 0.2421(3) 0.0428(14) Uani 1 1 d . . . . .
O14 O 1.0126(5) 0.0447(4) 0.1375(3) 0.0492(16) Uani 1 1 d . . . . .
F7 F 0.5315(8) 0.8861(5) 0.0640(4) 0.101(3) Uani 1 1 d . . . . .
F20 F 0.7824(8) 0.2520(5) -0.0076(3) 0.105(3) Uani 1 1 d . . . . .
O4 O 0.5100(5) 0.7872(4) 0.1810(3) 0.0485(16) Uani 1 1 d . . . . .
O1 O 0.3929(5) 0.7600(4) 0.3562(3) 0.0479(15) Uani 1 1 d . . . . .
F28 F 1.0043(7) -0.1039(4) 0.3512(4) 0.092(2) Uani 1 1 d . . . . .
F19 F 0.8317(7) 0.3562(6) 0.0100(4) 0.102(3) Uani 1 1 d . . . . .
F23 F 0.6583(6) 0.3334(5) 0.3101(4) 0.092(2) Uani 1 1 d . . . . .
O6 O 0.3724(6) 0.6958(5) 0.2438(3) 0.0571(18) Uani 1 1 d . . . . .
O13 O 1.1212(5) 0.0734(4) 0.2414(3) 0.0474(16) Uani 1 1 d . . . . .
O5 O 0.5728(5) 0.6195(4) 0.1967(3) 0.0493(16) Uani 1 1 d . . . . .
F22 F 0.5513(6) 0.3527(6) 0.2347(4) 0.120(4) Uani 1 1 d . . . . .
F29 F 0.8496(7) -0.0591(5) 0.3745(4) 0.090(2) Uani 1 1 d . . . . .
O16 O 0.4323(7) 0.9373(5) 0.4987(4) 0.076(2) Uani 1 1 d . . . . .
F36 F 1.3471(6) 0.0081(7) 0.2400(4) 0.113(3) Uani 1 1 d . . . . .
N6 N 0.8004(6) 1.0838(5) 0.1756(3) 0.0433(17) Uani 1 1 d . . . . .
N2 N 0.6823(6) 0.5770(5) 0.3183(3) 0.0428(17) Uani 1 1 d . . . . .
N1 N 0.5259(6) 0.8642(5) 0.3076(3) 0.0438(18) Uani 1 1 d . . . . .
F5 F 0.8315(8) 0.8263(6) 0.1916(6) 0.120(4) Uani 1 1 d . . . . .
F12 F 0.6648(7) 0.5150(5) 0.1097(5) 0.101(3) Uani 1 1 d . . . . .
N4 N 0.3878(6) 0.7996(5) 0.4061(4) 0.0451(18) Uani 1 1 d . . . . .
N3 N 0.9683(6) 0.3164(4) 0.1883(3) 0.0415(17) Uani 1 1 d . . . . .
F9 F 0.4296(8) 0.8326(5) 0.0232(4) 0.106(3) Uani 1 1 d . . . . .
F11 F 0.5151(9) 0.4968(6) 0.1393(5) 0.117(3) Uani 1 1 d . . . . .
F1 F 0.6408(8) 0.8000(6) 0.4905(4) 0.120(4) Uani 1 1 d . . . . .
F17 F 0.3753(12) 0.5051(6) 0.4487(4) 0.152(5) Uani 1 1 d . . . . .
N5 N 0.4011(7) 0.8845(5) 0.4726(4) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.6452(8) 1.0077(6) 0.1457(4) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.592387 0.982418 0.134931 0.056 Uiso 1 1 calc R U . . .
F32 F 1.1130(12) -0.0525(7) 0.0357(4) 0.151(5) Uani 1 1 d . . . . .
F33 F 1.1026(11) -0.1479(5) 0.1077(5) 0.153(5) Uani 1 1 d . . . . .
C4 C 0.6615(7) 1.0142(5) 0.2109(4) 0.041(2) Uani 1 1 d . . . . .
N8 N 1.1082(7) 0.2395(5) 0.0906(4) 0.054(2) Uani 1 1 d . . . . .
F2 F 0.6940(10) 0.6756(7) 0.5029(4) 0.124(4) Uani 1 1 d . . . . .
O15 O 1.0565(10) 0.4180(5) -0.0024(4) 0.113(4) Uani 1 1 d . . . . .
F14 F 0.1532(8) 0.6253(8) 0.2220(6) 0.160(6) Uani 1 1 d . . . . .
C20 C 0.7625(8) 0.4755(6) 0.3984(4) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.765624 0.453006 0.442716 0.060 Uiso 1 1 calc R U . . .
F18 F 0.4720(9) 0.4323(6) 0.3879(5) 0.142(5) Uani 1 1 d . . . . .
N7 N 1.0857(9) 0.3474(6) 0.0223(4) 0.074(3) Uani 1 1 d . . . . .
C19 C 0.7511(7) 0.5441(6) 0.2747(4) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.748654 0.568649 0.230928 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7089(8) 1.0396(6) 0.0976(4) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.699884 1.036318 0.052944 0.059 Uiso 1 1 calc R U . . .
C39 C 0.4552(10) 0.8471(7) 0.0797(5) 0.063(3) Uani 1 1 d . . . . .
F8 F 0.3849(9) 0.8971(6) 0.1062(4) 0.149(5) Uani 1 1 d . . . . .
F26 F 1.0761(8) 0.2713(5) 0.3819(4) 0.102(3) Uani 1 1 d . . . . .
C22 C 0.8268(7) 0.4760(6) 0.2881(4) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.3276(8) 0.7742(7) 0.4668(5) 0.054(3) Uani 1 1 d . . . . .
F3 F 0.7986(8) 0.7514(10) 0.4802(4) 0.163(6) Uani 1 1 d . . . . .
C1 C 0.7838(8) 1.0755(6) 0.1136(4) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.826908 1.095753 0.079458 0.055 Uiso 1 1 calc R U . . .
F10 F 0.5411(10) 0.5576(5) 0.0460(4) 0.134(4) Uani 1 1 d . . . . .
C11 C 0.4320(7) 0.8607(6) 0.4116(4) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.8936(7) 0.4387(6) 0.2344(4) 0.045(2) Uani 1 1 d . . . . .
C52 C 0.9973(7) 0.0823(6) 0.3858(4) 0.046(2) Uani 1 1 d . . . . .
H52 H 1.018774 0.061102 0.428216 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9167(6) 0.3569(6) 0.2359(4) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.894221 0.326467 0.273904 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8304(7) 0.4419(6) 0.3517(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.880247 0.395008 0.363098 0.057 Uiso 1 1 calc R U . . .
C30 C 1.1801(8) 0.2164(6) 0.0328(5) 0.054(3) Uani 1 1 d . . . . .
C9 C 0.4966(7) 0.9006(5) 0.3628(4) 0.0396(19) Uani 1 1 d . . . . .
C60 C 0.6245(9) 0.3004(8) 0.2624(6) 0.068(3) Uani 1 1 d . . . . .
C51 C 1.0088(7) 0.1597(7) 0.3621(4) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.7396(7) 1.0528(6) 0.2222(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.750641 1.057510 0.266221 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6016(7) 0.9776(6) 0.2648(4) 0.045(2) Uani 1 1 d . . . . .
F4 F 0.9332(8) 0.7935(9) 0.2707(5) 0.162(6) Uani 1 1 d . . . . .
C38 C 0.4922(8) 0.7721(6) 0.1267(4) 0.049(2) Uani 1 1 d . . . . .
F34 F 1.2566(7) 0.0042(8) 0.3252(4) 0.141(5) Uani 1 1 d . . . . .
C62 C 0.7078(8) 0.2980(6) 0.1491(4) 0.054(3) Uani 1 1 d . . . . .
H62 H 0.646039 0.332697 0.135811 0.065 Uiso 1 1 calc R U . . .
C54 C 0.9419(10) -0.0471(7) 0.3805(5) 0.062(3) Uani 1 1 d . . . . .
C33 C 1.2073(11) 0.3136(8) -0.0707(6) 0.074(4) Uani 1 1 d . . . . .
H33A H 1.168581 0.356453 -0.099975 0.112 Uiso 1 1 calc R U . . .
H33B H 1.243566 0.270226 -0.095909 0.112 Uiso 1 1 calc R U . . .
H33C H 1.257265 0.335112 -0.049332 0.112 Uiso 1 1 calc R U . . .
C18 C 0.6893(8) 0.5423(6) 0.3807(4) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.641750 0.564985 0.413449 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8633(10) 0.7713(11) 0.2395(7) 0.084(4) Uani 1 1 d . . . . .
C44 C 0.3929(10) 0.4858(8) 0.3918(6) 0.065(3) Uani 1 1 d . . . . .
C10 C 0.5770(7) 0.9037(5) 0.2613(4) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.598564 0.878967 0.222391 0.053 Uiso 1 1 calc R U . . .
C48 C 0.7710(8) 0.7525(7) 0.2845(5) 0.057(3) Uani 1 1 d . . . . .
C59 C 1.0711(11) -0.0758(7) 0.0912(5) 0.070(4) Uani 1 1 d . . . . .
C43 C 0.3946(9) 0.5591(7) 0.3421(5) 0.056(3) Uani 1 1 d . . . . .
C53 C 0.9561(7) 0.0354(6) 0.3500(4) 0.047(2) Uani 1 1 d . . . . .
C56 C 1.1721(8) 0.0075(7) 0.2298(5) 0.053(3) Uani 1 1 d . . . . .
C8 C 0.5195(8) 0.9728(6) 0.3714(5) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.500757 0.995155 0.411580 0.060 Uiso 1 1 calc R U . . .
C58 C 1.0790(8) -0.0176(6) 0.1409(4) 0.049(2) Uani 1 1 d . . . . .
C61 C 0.7177(8) 0.2715(6) 0.2150(4) 0.049(2) Uani 1 1 d . . . . .
F16 F 0.3196(12) 0.4470(8) 0.3837(7) 0.187(7) Uani 1 1 d . . . . .
C46 C 0.6968(8) 0.7386(7) 0.3953(5) 0.055(3) Uani 1 1 d . . . . .
C57 C 1.1561(10) -0.0413(7) 0.1837(5) 0.067(3) Uani 1 1 d . . . . .
H57 H 1.199836 -0.092448 0.181853 0.080 Uiso 1 1 calc R U . . .
C45 C 0.7070(9) 0.7449(11) 0.4678(6) 0.078(4) Uani 1 1 d . . . . .
C64 C 0.7655(11) 0.3089(8) 0.0311(5) 0.071(3) Uani 1 1 d . . . . .
C55 C 1.2679(9) -0.0191(9) 0.2695(6) 0.073(4) Uani 1 1 d . . . . .
C41 C 0.3080(9) 0.6511(8) 0.2553(6) 0.063(3) Uani 1 1 d . . . . .
C14 C 0.2144(10) 0.9118(9) 0.4803(6) 0.087(4) Uani 1 1 d . . . . .
H14A H 0.216038 0.921251 0.432508 0.130 Uiso 1 1 calc R U . . .
H14B H 0.213159 0.962413 0.498327 0.130 Uiso 1 1 calc R U . . .
H14C H 0.152713 0.890805 0.496605 0.130 Uiso 1 1 calc R U . . .
F15 F 0.2419(10) 0.6861(10) 0.1529(6) 0.165(6) Uani 1 1 d . . . . .
F13 F 0.1583(7) 0.7440(8) 0.2325(7) 0.162(6) Uani 1 1 d . . . . .
C13 C 0.3108(10) 0.8502(8) 0.5013(6) 0.069(3) Uani 1 1 d . . . . .
C15 C 0.3092(11) 0.8405(9) 0.5733(5) 0.076(4) Uani 1 1 d . . . . .
H15A H 0.256158 0.810243 0.591019 0.114 Uiso 1 1 calc R U . . .
H15B H 0.294082 0.893582 0.589318 0.114 Uiso 1 1 calc R U . . .
H15C H 0.376464 0.811311 0.587329 0.114 Uiso 1 1 calc R U . . .
C47 C 0.7716(9) 0.7554(8) 0.3503(6) 0.067(3) Uani 1 1 d . . . . .
H47 H 0.829482 0.770392 0.365794 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5693(8) 1.0122(6) 0.3220(5) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.582142 1.063862 0.326684 0.062 Uiso 1 1 calc R U . . .
C63 C 0.7864(9) 0.2751(6) 0.1017(4) 0.053(3) Uani 1 1 d . . . . .
C37 C 0.5034(9) 0.6979(6) 0.1021(4) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.483241 0.695959 0.059373 0.066 Uiso 1 1 calc R U . . .
C25 C 0.9264(9) 0.4828(6) 0.1787(6) 0.059(3) Uani 1 1 d . . . . .
H25 H 0.910749 0.539842 0.175048 0.071 Uiso 1 1 calc R U . . .
F35 F 1.2931(9) -0.0985(6) 0.2782(8) 0.168(6) Uani 1 1 d . . . . .
C35 C 0.5656(13) 0.5496(8) 0.1066(6) 0.077(4) Uani 1 1 d . . . . .
F27 F 1.1009(14) 0.1706(8) 0.4490(6) 0.194(6) Uani 1 1 d . U . . .
C36 C 0.5429(9) 0.6287(7) 0.1386(5) 0.055(3) Uani 1 1 d . . . . .
C27 C 1.0016(8) 0.3603(6) 0.1358(4) 0.049(2) Uani 1 1 d . . . . .
C34 C 1.0454(11) 0.2591(10) -0.0559(6) 0.084(4) Uani 1 1 d . . . . .
H34A H 1.001345 0.232269 -0.023963 0.127 Uiso 1 1 calc R U . . .
H34B H 1.075268 0.223006 -0.088857 0.127 Uiso 1 1 calc R U . . .
H34C H 1.004359 0.308244 -0.077098 0.127 Uiso 1 1 calc R U . . .
C42 C 0.3129(9) 0.5831(9) 0.3017(6) 0.076(4) Uani 1 1 d . . . . .
H42 H 0.259483 0.553124 0.305467 0.091 Uiso 1 1 calc R U . . .
C32 C 1.1800(14) 0.1305(9) 0.0202(7) 0.107(6) Uani 1 1 d . . . . .
H32A H 1.213169 0.093084 0.055454 0.161 Uiso 1 1 calc R U . . .
H32B H 1.217752 0.119599 -0.021516 0.161 Uiso 1 1 calc R U . . .
H32C H 1.108991 0.123522 0.018590 0.161 Uiso 1 1 calc R U . . .
C16 C 0.2350(11) 0.7466(11) 0.4497(7) 0.095(5) Uani 1 1 d . . . . .
H16A H 0.194626 0.732740 0.489781 0.143 Uiso 1 1 calc R U . . .
H16B H 0.256403 0.699228 0.425874 0.143 Uiso 1 1 calc R U . . .
H16C H 0.193091 0.789735 0.422313 0.143 Uiso 1 1 calc R U . . .
C29 C 1.1346(11) 0.2813(7) -0.0199(6) 0.074(4) Uani 1 1 d . . . . .
C28 C 1.0617(9) 0.3153(6) 0.0845(5) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.4044(13) 0.7038(8) 0.5020(7) 0.098(5) Uani 1 1 d . . . . .
H17A H 0.451013 0.725697 0.525907 0.147 Uiso 1 1 calc R U . . .
H17B H 0.444309 0.670812 0.469573 0.147 Uiso 1 1 calc R U . . .
H17C H 0.366021 0.670565 0.532674 0.147 Uiso 1 1 calc R U . . .
C26 C 0.9817(9) 0.4439(6) 0.1288(5) 0.062(3) Uani 1 1 d . . . . .
H26 H 1.005653 0.473235 0.090644 0.074 Uiso 1 1 calc R U . . .
C31 C 1.2847(12) 0.2244(14) 0.0524(8) 0.126(7) Uani 1 1 d . . . . .
H31A H 1.289232 0.281339 0.048090 0.189 Uiso 1 1 calc R U . . .
H31B H 1.338608 0.195625 0.023853 0.189 Uiso 1 1 calc R U . . .
H31C H 1.293829 0.201382 0.097772 0.189 Uiso 1 1 calc R U . . .
C40 C 0.2154(13) 0.6783(13) 0.2132(9) 0.105(6) Uani 1 1 d . . . . .
C50 C 1.0485(11) 0.2079(9) 0.4072(5) 0.072(4) Uani 1 1 d . . . . .
F25 F 0.9712(14) 0.2394(10) 0.4439(9) 0.190(6) Uani 1 1 d . U . . .
F31 F 0.9766(9) -0.0705(7) 0.0775(6) 0.132(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd2 O8 2.403(6) . ?
Nd2 O12 2.433(6) . ?
Nd2 O9 2.447(5) . ?
Nd2 O11 2.451(6) . ?
Nd2 O10 2.446(6) . ?
Nd2 O14 2.402(6) . ?
Nd2 O13 2.470(6) . ?
Nd2 N6 2.728(8) 1_545 ?
Nd2 N3 2.796(8) . ?
Nd1 O2 2.454(6) . ?
Nd1 O3 2.426(6) . ?
Nd1 O7 2.419(7) . ?
Nd1 O4 2.451(6) . ?
Nd1 O1 2.381(6) . ?
Nd1 O6 2.429(8) . ?
Nd1 O5 2.450(6) . ?
Nd1 N2 2.686(7) . ?
Nd1 N1 2.792(8) . ?
O2 C46 1.243(12) . ?
F6 C49 1.340(16) . ?
O3 C48 1.242(13) . ?
O8 N8 1.279(10) . ?
F24 C60 1.308(15) . ?
O12 C51 1.252(10) . ?
F30 C54 1.314(11) . ?
O7 C43 1.250(13) . ?
O9 C63 1.233(11) . ?
O11 C53 1.258(10) . ?
F21 C64 1.312(14) . ?
O10 C61 1.220(11) . ?
O14 C58 1.238(11) . ?
F7 C39 1.322(15) . ?
F20 C64 1.307(15) . ?
O4 C38 1.234(11) . ?
O1 N4 1.291(10) . ?
F28 C54 1.315(13) . ?
F19 C64 1.326(16) . ?
F23 C60 1.344(15) . ?
O6 C41 1.251(14) . ?
O13 C56 1.230(12) . ?
O5 C36 1.278(11) . ?
F22 C60 1.301(13) . ?
F29 C54 1.304(14) . ?
O16 N5 1.261(11) . ?
F36 C55 1.312(16) . ?
N6 C1 1.348(11) . ?
N6 C5 1.334(12) . ?
N2 C19 1.321(11) . ?
N2 C18 1.354(11) . ?
N1 C9 1.357(11) . ?
N1 C10 1.325(12) . ?
F5 C49 1.314(18) . ?
F12 C35 1.336(17) . ?
N4 C12 1.500(12) . ?
N4 C11 1.319(12) . ?
N3 C24 1.334(11) . ?
N3 C27 1.339(11) . ?
F9 C39 1.308(13) . ?
F11 C35 1.321(17) . ?
F1 C45 1.259(16) . ?
F17 C44 1.252(14) . ?
N5 C11 1.377(11) . ?
N5 C13 1.490(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(12) . ?
C3 C2 1.386(14) . ?
F32 C59 1.289(15) . ?
F33 C59 1.234(13) . ?
C4 C5 1.389(14) . ?
C4 C6 1.466(13) . ?
N8 C30 1.506(11) . ?
N8 C28 1.313(13) . ?
F2 C45 1.346(18) . ?
O15 N7 1.248(12) . ?
F14 C40 1.334(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(13) . ?
C20 C18 1.376(13) . ?
F18 C44 1.250(14) . ?
N7 C29 1.518(14) . ?
N7 C28 1.375(12) . ?
C19 H19 0.9500 . ?
C19 C22 1.393(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.354(14) . ?
C39 F8 1.269(14) . ?
C39 C38 1.533(14) . ?
F26 C50 1.255(14) . ?
C22 C23 1.485(12) . ?
C22 C21 1.372(13) . ?
C12 C13 1.525(16) . ?
C12 C16 1.488(17) . ?
C12 C17 1.559(17) . ?
F3 C45 1.295(14) . ?
C1 H1 0.9500 . ?
F10 C35 1.305(13) . ?
C11 C9 1.464(13) . ?
C23 C24 1.366(13) . ?
C23 C25 1.386(14) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(15) . ?
C52 C53 1.372(14) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C30 C32 1.522(18) . ?
C30 C29 1.526(16) . ?
C30 C31 1.52(2) . ?
C9 C8 1.364(14) . ?
C60 C61 1.551(14) . ?
C51 C50 1.507(16) . ?
C5 H5 0.9500 . ?
C6 C10 1.380(14) . ?
C6 C7 1.383(13) . ?
F4 C49 1.314(16) . ?
C38 C37 1.397(14) . ?
F34 C55 1.251(15) . ?
C62 H62 0.9500 . ?
C62 C61 1.392(13) . ?
C62 C63 1.401(14) . ?
C54 C53 1.515(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C29 1.499(16) . ?
C18 H18 0.9500 . ?
C49 C48 1.540(16) . ?
C44 C43 1.524(16) . ?
C44 F16 1.317(16) . ?
C10 H10 0.9500 . ?
C48 C47 1.369(15) . ?
C59 C58 1.537(15) . ?
C59 F31 1.295(16) . ?
C43 C42 1.392(16) . ?
C56 C57 1.394(16) . ?
C56 C55 1.534(15) . ?
C8 H8 0.9500 . ?
C8 C7 1.356(13) . ?
C58 C57 1.377(15) . ?
C46 C45 1.536(15) . ?
C46 C47 1.354(15) . ?
C57 H57 0.9500 . ?
C64 C63 1.530(13) . ?
C55 F35 1.325(16) . ?
C41 C42 1.408(17) . ?
C41 C40 1.530(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.541(18) . ?
F15 C40 1.26(2) . ?
F13 C40 1.31(2) . ?
C13 C15 1.477(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C47 H47 0.9500 . ?
C7 H7 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.358(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(15) . ?
C35 C36 1.542(16) . ?
F27 C50 1.195(15) . ?
C27 C28 1.470(13) . ?
C27 C26 1.391(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C29 1.58(2) . ?
C42 H42 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C50 F25 1.29(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Nd2 O12 98.1(2) . . ?
O8 Nd2 O9 81.2(2) . . ?
O8 Nd2 O11 136.4(2) . . ?
O8 Nd2 O10 136.0(2) . . ?
O8 Nd2 O13 66.4(2) . . ?
O8 Nd2 N6 133.1(2) . 1_545 ?
O8 Nd2 N3 64.0(2) . . ?
O12 Nd2 O9 131.0(2) . . ?
O12 Nd2 O11 70.0(2) . . ?
O12 Nd2 O10 76.0(2) . . ?
O12 Nd2 O13 70.9(2) . . ?
O12 Nd2 N6 128.7(2) . 1_545 ?
O12 Nd2 N3 69.6(2) . . ?
O9 Nd2 O11 138.7(2) . . ?
O9 Nd2 O13 144.3(2) . . ?
O9 Nd2 N6 70.1(2) . 1_545 ?
O9 Nd2 N3 66.4(2) . . ?
O11 Nd2 O13 70.1(2) . . ?
O11 Nd2 N6 70.2(2) . 1_545 ?
O11 Nd2 N3 137.1(2) . . ?
O10 Nd2 O9 71.96(19) . . ?
O10 Nd2 O11 83.2(2) . . ?
O10 Nd2 O13 142.84(19) . . ?
O10 Nd2 N6 68.4(2) . 1_545 ?
O10 Nd2 N3 73.5(2) . . ?
O14 Nd2 O8 76.0(2) . . ?
O14 Nd2 O12 140.4(2) . . ?
O14 Nd2 O9 87.4(2) . . ?
O14 Nd2 O11 87.3(2) . . ?
O14 Nd2 O10 134.7(2) . . ?
O14 Nd2 O13 70.9(2) . . ?
O14 Nd2 N6 66.7(2) . 1_545 ?
O14 Nd2 N3 134.4(2) . . ?
O13 Nd2 N6 122.0(2) . 1_545 ?
O13 Nd2 N3 109.0(2) . . ?
N6 Nd2 N3 128.8(2) 1_545 . ?
O2 Nd1 N2 68.9(2) . . ?
O2 Nd1 N1 65.5(2) . . ?
O3 Nd1 O2 71.8(2) . . ?
O3 Nd1 O4 76.0(2) . . ?
O3 Nd1 O6 143.1(2) . . ?
O3 Nd1 O5 84.2(2) . . ?
O3 Nd1 N2 69.7(2) . . ?
O3 Nd1 N1 72.3(2) . . ?
O7 Nd1 O2 89.0(2) . . ?
O7 Nd1 O3 135.9(2) . . ?
O7 Nd1 O4 137.4(2) . . ?
O7 Nd1 O6 70.4(2) . . ?
O7 Nd1 O5 84.4(2) . . ?
O7 Nd1 N2 66.3(2) . . ?
O7 Nd1 N1 135.3(2) . . ?
O4 Nd1 O2 132.9(2) . . ?
O4 Nd1 N2 128.9(2) . . ?
O4 Nd1 N1 72.5(2) . . ?
O1 Nd1 O2 76.0(2) . . ?
O1 Nd1 O3 134.2(2) . . ?
O1 Nd1 O7 73.7(2) . . ?
O1 Nd1 O4 105.0(2) . . ?
O1 Nd1 O6 69.5(2) . . ?
O1 Nd1 O5 140.2(2) . . ?
O1 Nd1 N2 126.1(2) . . ?
O1 Nd1 N1 65.1(2) . . ?
O6 Nd1 O2 143.5(2) . . ?
O6 Nd1 O4 69.5(2) . . ?
O6 Nd1 O5 72.0(2) . . ?
O6 Nd1 N2 123.9(2) . . ?
O6 Nd1 N1 108.3(2) . . ?
O5 Nd1 O2 137.4(2) . . ?
O5 Nd1 O4 69.8(2) . . ?
O5 Nd1 N2 70.0(2) . . ?
O5 Nd1 N1 139.3(2) . . ?
N2 Nd1 N1 127.4(2) . . ?
C46 O2 Nd1 133.4(6) . . ?
C48 O3 Nd1 134.3(6) . . ?
N8 O8 Nd2 128.9(6) . . ?
C51 O12 Nd2 134.2(6) . . ?
C43 O7 Nd1 136.3(6) . . ?
C63 O9 Nd2 133.8(6) . . ?
C53 O11 Nd2 132.6(7) . . ?
C61 O10 Nd2 133.8(6) . . ?
C58 O14 Nd2 135.4(6) . . ?
C38 O4 Nd1 132.7(6) . . ?
N4 O1 Nd1 131.9(5) . . ?
C41 O6 Nd1 136.7(7) . . ?
C56 O13 Nd2 133.4(7) . . ?
C36 O5 Nd1 132.3(6) . . ?
C1 N6 Nd2 121.4(6) . 1_565 ?
C5 N6 Nd2 122.3(6) . 1_565 ?
C5 N6 C1 116.2(9) . . ?
C19 N2 Nd1 122.4(6) . . ?
C19 N2 C18 116.4(8) . . ?
C18 N2 Nd1 121.2(6) . . ?
C9 N1 Nd1 129.3(6) . . ?
C10 N1 Nd1 113.2(6) . . ?
C10 N1 C9 116.0(8) . . ?
O1 N4 C12 118.5(8) . . ?
O1 N4 C11 127.7(8) . . ?
C11 N4 C12 113.8(8) . . ?
C24 N3 Nd2 113.4(6) . . ?
C24 N3 C27 116.6(8) . . ?
C27 N3 Nd2 128.8(6) . . ?
O16 N5 C11 126.2(9) . . ?
O16 N5 C13 121.6(8) . . ?
C11 N5 C13 111.3(8) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(9) . . ?
C3 C4 C6 120.9(9) . . ?
C5 C4 C3 117.4(8) . . ?
C5 C4 C6 121.6(8) . . ?
O8 N8 C30 119.0(8) . . ?
O8 N8 C28 127.4(8) . . ?
C28 N8 C30 113.3(8) . . ?
C21 C20 H20 120.4 . . ?
C21 C20 C18 119.2(9) . . ?
C18 C20 H20 120.4 . . ?
O15 N7 C29 121.1(9) . . ?
O15 N7 C28 127.0(9) . . ?
C28 N7 C29 110.6(9) . . ?
N2 C19 H19 117.6 . . ?
N2 C19 C22 124.8(8) . . ?
C22 C19 H19 117.6 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.5(8) . . ?
C1 C2 H2 119.7 . . ?
F7 C39 C38 109.3(10) . . ?
F9 C39 F7 103.6(10) . . ?
F9 C39 C38 114.8(10) . . ?
F8 C39 F7 104.8(12) . . ?
F8 C39 F9 111.4(11) . . ?
F8 C39 C38 112.1(9) . . ?
C19 C22 C23 120.6(8) . . ?
C21 C22 C19 116.9(8) . . ?
C21 C22 C23 122.3(8) . . ?
N4 C12 C13 100.2(8) . . ?
N4 C12 C17 103.9(8) . . ?
C13 C12 C17 112.0(11) . . ?
C16 C12 N4 110.3(9) . . ?
C16 C12 C13 117.7(10) . . ?
C16 C12 C17 111.3(12) . . ?
N6 C1 C2 123.4(9) . . ?
N6 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N4 C11 N5 106.3(8) . . ?
N4 C11 C9 128.7(8) . . ?
N5 C11 C9 124.9(9) . . ?
C24 C23 C22 119.4(8) . . ?
C24 C23 C25 117.0(8) . . ?
C25 C23 C22 123.3(9) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C53 C52 C51 122.1(8) . . ?
N3 C24 C23 125.3(8) . . ?
N3 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
C20 C21 C22 119.9(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N8 C30 C32 110.7(9) . . ?
N8 C30 C29 100.3(8) . . ?
N8 C30 C31 104.3(10) . . ?
C32 C30 C29 115.2(11) . . ?
C31 C30 C32 111.0(13) . . ?
C31 C30 C29 114.1(12) . . ?
N1 C9 C11 116.1(8) . . ?
N1 C9 C8 122.7(8) . . ?
C8 C9 C11 121.1(8) . . ?
F24 C60 F23 106.4(9) . . ?
F24 C60 C61 109.6(10) . . ?
F23 C60 C61 108.2(10) . . ?
F22 C60 F24 109.7(11) . . ?
F22 C60 F23 108.7(12) . . ?
F22 C60 C61 114.0(9) . . ?
O12 C51 C52 127.6(9) . . ?
O12 C51 C50 114.7(10) . . ?
C52 C51 C50 117.7(8) . . ?
N6 C5 C4 124.8(9) . . ?
N6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C10 C6 C4 120.4(8) . . ?
C10 C6 C7 116.0(9) . . ?
C7 C6 C4 123.6(9) . . ?
O4 C38 C39 113.7(9) . . ?
O4 C38 C37 129.7(9) . . ?
C37 C38 C39 116.6(9) . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.9(9) . . ?
C63 C62 H62 119.1 . . ?
F30 C54 F28 107.0(9) . . ?
F30 C54 C53 113.8(10) . . ?
F28 C54 C53 111.0(9) . . ?
F29 C54 F30 107.0(10) . . ?
F29 C54 F28 105.4(11) . . ?
F29 C54 C53 112.2(9) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
N2 C18 C20 122.6(8) . . ?
N2 C18 H18 118.7 . . ?
C20 C18 H18 118.7 . . ?
F6 C49 C48 109.0(12) . . ?
F5 C49 F6 106.3(11) . . ?
F5 C49 F4 110.4(16) . . ?
F5 C49 C48 110.1(11) . . ?
F4 C49 F6 107.6(12) . . ?
F4 C49 C48 113.1(11) . . ?
F17 C44 C43 111.5(11) . . ?
F17 C44 F16 104.5(13) . . ?
F18 C44 F17 110.8(13) . . ?
F18 C44 C43 113.6(10) . . ?
F18 C44 F16 102.3(13) . . ?
F16 C44 C43 113.3(11) . . ?
N1 C10 C6 125.5(8) . . ?
N1 C10 H10 117.2 . . ?
C6 C10 H10 117.2 . . ?
O3 C48 C49 113.1(10) . . ?
O3 C48 C47 127.3(10) . . ?
C47 C48 C49 119.6(11) . . ?
F32 C59 C58 109.3(12) . . ?
F32 C59 F31 102.1(12) . . ?
F33 C59 F32 111.8(12) . . ?
F33 C59 C58 116.5(10) . . ?
F33 C59 F31 105.0(14) . . ?
F31 C59 C58 111.2(9) . . ?
O7 C43 C44 114.0(9) . . ?
O7 C43 C42 128.2(10) . . ?
C42 C43 C44 117.7(11) . . ?
O11 C53 C52 128.1(9) . . ?
O11 C53 C54 113.0(9) . . ?
C52 C53 C54 118.9(8) . . ?
O13 C56 C57 128.2(9) . . ?
O13 C56 C55 113.3(10) . . ?
C57 C56 C55 118.4(10) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.3(9) . . ?
C7 C8 H8 120.3 . . ?
O14 C58 C59 114.4(9) . . ?
O14 C58 C57 128.4(9) . . ?
C57 C58 C59 117.2(9) . . ?
O10 C61 C60 113.5(8) . . ?
O10 C61 C62 129.7(9) . . ?
C62 C61 C60 116.8(9) . . ?
O2 C46 C45 112.2(9) . . ?
O2 C46 C47 127.5(10) . . ?
C47 C46 C45 120.1(10) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.1(9) . . ?
C58 C57 H57 118.9 . . ?
F1 C45 F2 106.7(12) . . ?
F1 C45 F3 110.6(13) . . ?
F1 C45 C46 113.3(12) . . ?
F2 C45 C46 109.2(11) . . ?
F3 C45 F2 103.6(14) . . ?
F3 C45 C46 112.8(10) . . ?
F21 C64 F19 107.4(11) . . ?
F21 C64 C63 115.0(10) . . ?
F20 C64 F21 108.2(11) . . ?
F20 C64 F19 105.7(11) . . ?
F20 C64 C63 111.5(10) . . ?
F19 C64 C63 108.6(11) . . ?
F36 C55 C56 111.6(10) . . ?
F36 C55 F35 108.0(12) . . ?
F34 C55 F36 106.3(13) . . ?
F34 C55 C56 114.0(10) . . ?
F34 C55 F35 106.3(13) . . ?
F35 C55 C56 110.3(12) . . ?
O6 C41 C42 127.1(11) . . ?
O6 C41 C40 112.6(11) . . ?
C42 C41 C40 120.3(12) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
N5 C13 C12 100.2(8) . . ?
N5 C13 C14 106.5(10) . . ?
C12 C13 C14 112.9(11) . . ?
C15 C13 N5 110.7(10) . . ?
C15 C13 C12 117.6(11) . . ?
C15 C13 C14 108.3(10) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C47 H47 117.2 . . ?
C46 C47 C48 125.6(11) . . ?
C46 C47 H47 117.2 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(10) . . ?
C8 C7 H7 119.8 . . ?
O9 C63 C62 128.8(8) . . ?
O9 C63 C64 114.8(9) . . ?
C62 C63 C64 116.4(9) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(9) . . ?
C36 C37 H37 119.7 . . ?
C23 C25 H25 120.0 . . ?
C26 C25 C23 120.0(9) . . ?
C26 C25 H25 120.0 . . ?
F12 C35 C36 110.5(11) . . ?
F11 C35 F12 105.0(11) . . ?
F11 C35 C36 110.5(11) . . ?
F10 C35 F12 108.9(12) . . ?
F10 C35 F11 107.2(13) . . ?
F10 C35 C36 114.2(10) . . ?
O5 C36 C37 128.6(10) . . ?
O5 C36 C35 112.6(9) . . ?
C37 C36 C35 118.6(9) . . ?
N3 C27 C28 116.4(8) . . ?
N3 C27 C26 123.0(8) . . ?
C26 C27 C28 120.6(9) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
C43 C42 C41 121.1(12) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C29 C30 99.8(9) . . ?
N7 C29 C34 107.3(11) . . ?
C30 C29 C34 114.0(11) . . ?
C33 C29 N7 108.7(10) . . ?
C33 C29 C30 117.9(11) . . ?
C33 C29 C34 108.2(11) . . ?
N8 C28 N7 107.4(8) . . ?
N8 C28 C27 126.9(9) . . ?
N7 C28 C27 125.5(9) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C26 C27 118.1(9) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F14 C40 C41 111.1(13) . . ?
F15 C40 F14 107.0(17) . . ?
F15 C40 C41 112.2(15) . . ?
F15 C40 F13 112.4(16) . . ?
F13 C40 F14 104.0(16) . . ?
F13 C40 C41 109.8(16) . . ?
F26 C50 C51 116.8(9) . . ?
F26 C50 F25 98.6(14) . . ?
F27 C50 F26 114.9(13) . . ?
F27 C50 C51 116.5(13) . . ?
F27 C50 F25 98.4(13) . . ?
F25 C50 C51 107.5(13) . . ?

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
Nd2 O8 N8 C30 -135.0(8) . . . . ?
Nd2 O8 N8 C28 51.1(15) . . . . ?
Nd2 O12 C51 C52 -14.8(15) . . . . ?
Nd2 O12 C51 C50 165.8(7) . . . . ?
Nd2 O9 C63 C62 -1.0(19) . . . . ?
Nd2 O9 C63 C64 -179.5(8) . . . . ?
Nd2 O11 C53 C52 20.5(14) . . . . ?
Nd2 O11 C53 C54 -161.9(7) . . . . ?
Nd2 O10 C61 C60 177.6(8) . . . . ?
Nd2 O10 C61 C62 -1.0(19) . . . . ?
Nd2 O14 C58 C59 169.5(8) . . . . ?
Nd2 O14 C58 C57 -9.0(18) . . . . ?
Nd2 O13 C56 C57 7.5(17) . . . . ?
Nd2 O13 C56 C55 -176.4(7) . . . . ?
Nd2 N6 C1 C2 178.5(7) 1_565 . . . ?
Nd2 N6 C5 C4 -177.7(7) 1_565 . . . ?
Nd2 N3 C24 C23 -167.0(7) . . . . ?
Nd2 N3 C27 C28 -15.7(14) . . . . ?
Nd2 N3 C27 C26 164.4(9) . . . . ?
Nd1 O2 C46 C45 177.0(8) . . . . ?
Nd1 O2 C46 C47 0.1(18) . . . . ?
Nd1 O3 C48 C49 -177.8(8) . . . . ?
Nd1 O3 C48 C47 1.7(18) . . . . ?
Nd1 O7 C43 C44 178.6(7) . . . . ?
Nd1 O7 C43 C42 -4.1(18) . . . . ?
Nd1 O4 C38 C39 164.7(7) . . . . ?
Nd1 O4 C38 C37 -17.2(17) . . . . ?
Nd1 O1 N4 C12 -131.9(7) . . . . ?
Nd1 O1 N4 C11 46.4(12) . . . . ?
Nd1 O6 C41 C42 -1(2) . . . . ?
Nd1 O6 C41 C40 177.3(11) . . . . ?
Nd1 O5 C36 C37 21.0(18) . . . . ?
Nd1 O5 C36 C35 -164.9(8) . . . . ?
Nd1 N2 C19 C22 -177.2(7) . . . . ?
Nd1 N2 C18 C20 178.1(8) . . . . ?
Nd1 N1 C9 C11 -20.6(11) . . . . ?
Nd1 N1 C9 C8 163.6(7) . . . . ?
Nd1 N1 C10 C6 -167.7(8) . . . . ?
O2 C46 C45 F1 -63.2(16) . . . . ?
O2 C46 C45 F2 55.6(14) . . . . ?
O2 C46 C45 F3 170.3(13) . . . . ?
O2 C46 C47 C48 -3(2) . . . . ?
F6 C49 C48 O3 -64.5(15) . . . . ?
F6 C49 C48 C47 115.9(13) . . . . ?
O3 C48 C47 C46 2(2) . . . . ?
O8 N8 C30 C32 40.1(15) . . . . ?
O8 N8 C30 C29 162.3(10) . . . . ?
O8 N8 C30 C31 -79.4(14) . . . . ?
O8 N8 C28 N7 -178.8(11) . . . . ?
O8 N8 C28 C27 6(2) . . . . ?
F24 C60 C61 O10 -61.6(13) . . . . ?
F24 C60 C61 C62 117.2(11) . . . . ?
O12 C51 C50 F26 -13.1(17) . . . . ?
O12 C51 C50 F27 -154.4(14) . . . . ?
O12 C51 C50 F25 96.5(13) . . . . ?
F30 C54 C53 O11 -169.2(9) . . . . ?
F30 C54 C53 C52 8.7(15) . . . . ?
O7 C43 C42 C41 2(2) . . . . ?
F21 C64 C63 O9 174.2(11) . . . . ?
F21 C64 C63 C62 -4.4(18) . . . . ?
O14 C58 C57 C56 -3(2) . . . . ?
F7 C39 C38 O4 68.4(12) . . . . ?
F7 C39 C38 C37 -110.0(12) . . . . ?
F20 C64 C63 O9 50.6(16) . . . . ?
F20 C64 C63 C62 -128.1(12) . . . . ?
O4 C38 C37 C36 -3.0(19) . . . . ?
O1 N4 C12 C13 -161.2(8) . . . . ?
O1 N4 C12 C16 -36.5(13) . . . . ?
O1 N4 C12 C17 82.8(11) . . . . ?
O1 N4 C11 N5 177.8(8) . . . . ?
O1 N4 C11 C9 1.2(16) . . . . ?
F28 C54 C53 O11 70.1(12) . . . . ?
F28 C54 C53 C52 -112.0(11) . . . . ?
F19 C64 C63 O9 -65.5(14) . . . . ?
F19 C64 C63 C62 115.8(12) . . . . ?
F23 C60 C61 O10 54.0(14) . . . . ?
F23 C60 C61 C62 -127.2(11) . . . . ?
O6 C41 C42 C43 1(2) . . . . ?
O6 C41 C40 F14 174.0(15) . . . . ?
O6 C41 C40 F15 54(2) . . . . ?
O6 C41 C40 F13 -71.5(17) . . . . ?
O13 C56 C57 C58 4(2) . . . . ?
O13 C56 C55 F36 -87.6(13) . . . . ?
O13 C56 C55 F34 32.9(17) . . . . ?
O13 C56 C55 F35 152.4(12) . . . . ?
F22 C60 C61 O10 175.1(12) . . . . ?
F22 C60 C61 C62 -6.1(18) . . . . ?
F29 C54 C53 O11 -47.5(12) . . . . ?
F29 C54 C53 C52 130.4(10) . . . . ?
O16 N5 C11 N4 174.4(10) . . . . ?
O16 N5 C11 C9 -8.8(16) . . . . ?
O16 N5 C13 C12 -162.2(10) . . . . ?
O16 N5 C13 C14 80.1(13) . . . . ?
O16 N5 C13 C15 -37.4(16) . . . . ?
N2 C19 C22 C23 173.7(9) . . . . ?
N2 C19 C22 C21 -1.1(15) . . . . ?
N1 C9 C8 C7 3.2(15) . . . . ?
F5 C49 C48 O3 51.7(15) . . . . ?
F5 C49 C48 C47 -127.9(13) . . . . ?
F12 C35 C36 O5 -53.3(14) . . . . ?
F12 C35 C36 C37 121.5(12) . . . . ?
N4 C12 C13 N5 -26.0(10) . . . . ?
N4 C12 C13 C14 86.9(11) . . . . ?
N4 C12 C13 C15 -145.9(11) . . . . ?
N4 C11 C9 N1 -9.3(14) . . . . ?
N4 C11 C9 C8 166.6(10) . . . . ?
N3 C27 C28 N8 -18.6(19) . . . . ?
N3 C27 C28 N7 166.7(12) . . . . ?
N3 C27 C26 C25 0.8(18) . . . . ?
F9 C39 C38 O4 -175.8(10) . . . . ?
F9 C39 C38 C37 5.8(16) . . . . ?
F11 C35 C36 O5 62.5(15) . . . . ?
F11 C35 C36 C37 -122.6(12) . . . . ?
F17 C44 C43 O7 69.2(15) . . . . ?
F17 C44 C43 C42 -108.5(15) . . . . ?
N5 C11 C9 N1 174.7(9) . . . . ?
N5 C11 C9 C8 -9.4(15) . . . . ?
C3 C4 C5 N6 -0.3(14) . . . . ?
C3 C4 C6 C10 38.5(13) . . . . ?
C3 C4 C6 C7 -143.5(10) . . . . ?
C3 C2 C1 N6 -1.2(15) . . . . ?
F32 C59 C58 O14 81.3(14) . . . . ?
F32 C59 C58 C57 -100.0(14) . . . . ?
F33 C59 C58 O14 -150.9(14) . . . . ?
F33 C59 C58 C57 27.9(19) . . . . ?
C4 C3 C2 C1 0.1(15) . . . . ?
C4 C6 C10 N1 178.1(9) . . . . ?
C4 C6 C7 C8 -176.0(9) . . . . ?
N8 C30 C29 N7 26.8(11) . . . . ?
N8 C30 C29 C33 144.2(11) . . . . ?
N8 C30 C29 C34 -87.3(11) . . . . ?
O15 N7 C29 C30 165.8(13) . . . . ?
O15 N7 C29 C33 41.7(19) . . . . ?
O15 N7 C29 C34 -75.1(16) . . . . ?
O15 N7 C28 N8 -179.9(14) . . . . ?
O15 N7 C28 C27 -4(2) . . . . ?
F18 C44 C43 O7 -57.0(15) . . . . ?
F18 C44 C43 C42 125.4(14) . . . . ?
C19 N2 C18 C20 -1.0(15) . . . . ?
C19 C22 C23 C24 -138.6(10) . . . . ?
C19 C22 C23 C25 34.9(15) . . . . ?
C19 C22 C21 C20 -0.7(15) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C2 C3 C4 C6 -176.2(9) . . . . ?
C39 C38 C37 C36 175.1(11) . . . . ?
F8 C39 C38 O4 -47.3(16) . . . . ?
F8 C39 C38 C37 134.3(13) . . . . ?
C22 C23 C24 N3 174.0(9) . . . . ?
C22 C23 C25 C26 -175.1(11) . . . . ?
C12 N4 C11 N5 -3.9(11) . . . . ?
C12 N4 C11 C9 179.5(9) . . . . ?
C1 N6 C5 C4 -0.7(13) . . . . ?
F10 C35 C36 O5 -176.5(13) . . . . ?
F10 C35 C36 C37 -2(2) . . . . ?
C11 N4 C12 C13 20.3(11) . . . . ?
C11 N4 C12 C16 145.1(11) . . . . ?
C11 N4 C12 C17 -95.6(11) . . . . ?
C11 N5 C13 C12 27.2(12) . . . . ?
C11 N5 C13 C14 -90.5(11) . . . . ?
C11 N5 C13 C15 152.1(10) . . . . ?
C11 C9 C8 C7 -172.4(9) . . . . ?
C23 C22 C21 C20 -175.4(10) . . . . ?
C23 C25 C26 C27 1.0(18) . . . . ?
C52 C51 C50 F26 167.4(12) . . . . ?
C52 C51 C50 F27 26.1(18) . . . . ?
C52 C51 C50 F25 -83.0(15) . . . . ?
C24 N3 C27 C28 177.9(9) . . . . ?
C24 N3 C27 C26 -2.0(15) . . . . ?
C24 C23 C25 C26 -1.4(16) . . . . ?
C21 C20 C18 N2 -0.7(16) . . . . ?
C21 C22 C23 C24 35.8(14) . . . . ?
C21 C22 C23 C25 -150.7(11) . . . . ?
C30 N8 C28 N7 7.0(15) . . . . ?
C30 N8 C28 C27 -168.5(11) . . . . ?
C9 N1 C10 C6 -0.4(14) . . . . ?
C9 C8 C7 C6 -3.5(15) . . . . ?
C51 C52 C53 O11 0.2(16) . . . . ?
C51 C52 C53 C54 -177.3(9) . . . . ?
C5 N6 C1 C2 1.5(13) . . . . ?
C5 C4 C6 C10 -138.2(9) . . . . ?
C5 C4 C6 C7 39.8(13) . . . . ?
C6 C4 C5 N6 176.5(8) . . . . ?
F4 C49 C48 O3 175.8(13) . . . . ?
F4 C49 C48 C47 -4(2) . . . . ?
C38 C37 C36 O5 0.9(19) . . . . ?
C38 C37 C36 C35 -172.9(11) . . . . ?
C18 N2 C19 C22 1.9(15) . . . . ?
C18 C20 C21 C22 1.5(16) . . . . ?
C49 C48 C47 C46 -178.5(13) . . . . ?
C44 C43 C42 C41 178.9(12) . . . . ?
C10 N1 C9 C11 174.6(8) . . . . ?
C10 N1 C9 C8 -1.2(13) . . . . ?
C10 C6 C7 C8 2.0(14) . . . . ?
C59 C58 C57 C56 178.4(11) . . . . ?
C53 C52 C51 O12 -3.4(15) . . . . ?
C53 C52 C51 C50 176.1(10) . . . . ?
C61 C62 C63 O9 2(2) . . . . ?
C61 C62 C63 C64 -179.8(11) . . . . ?
F16 C44 C43 O7 -173.2(13) . . . . ?
F16 C44 C43 C42 9.1(18) . . . . ?
C57 C56 C55 F36 89.0(15) . . . . ?
C57 C56 C55 F34 -150.6(13) . . . . ?
C57 C56 C55 F35 -31.0(17) . . . . ?
C45 C46 C47 C48 -179.5(13) . . . . ?
C55 C56 C57 C58 -172.4(11) . . . . ?
C13 N5 C11 N4 -15.5(12) . . . . ?
C13 N5 C11 C9 161.3(10) . . . . ?
C47 C46 C45 F1 113.9(14) . . . . ?
C47 C46 C45 F2 -127.2(13) . . . . ?
C47 C46 C45 F3 -13(2) . . . . ?
C7 C6 C10 N1 0.0(14) . . . . ?
C63 C62 C61 O10 -1(2) . . . . ?
C63 C62 C61 C60 -179.3(11) . . . . ?
C25 C23 C24 N3 0.2(15) . . . . ?
C27 N3 C24 C23 1.5(14) . . . . ?
C42 C41 C40 F14 -7(2) . . . . ?
C42 C41 C40 F15 -127.0(17) . . . . ?
C42 C41 C40 F13 107.3(17) . . . . ?
C32 C30 C29 N7 145.6(11) . . . . ?
C32 C30 C29 C33 -97.0(14) . . . . ?
C32 C30 C29 C34 31.6(13) . . . . ?
C16 C12 C13 N5 -145.5(11) . . . . ?
C16 C12 C13 C14 -32.7(15) . . . . ?
C16 C12 C13 C15 94.5(15) . . . . ?
C29 N7 C28 N8 12.9(15) . . . . ?
C29 N7 C28 C27 -171.6(12) . . . . ?
C28 N8 C30 C32 -145.2(13) . . . . ?
C28 N8 C30 C29 -23.0(13) . . . . ?
C28 N8 C30 C31 95.3(14) . . . . ?
C28 N7 C29 C30 -26.1(14) . . . . ?
C28 N7 C29 C33 -150.2(12) . . . . ?
C28 N7 C29 C34 93.0(13) . . . . ?
C28 C27 C26 C25 -179.1(11) . . . . ?
C17 C12 C13 N5 83.7(11) . . . . ?
C17 C12 C13 C14 -163.5(10) . . . . ?
C17 C12 C13 C15 -36.3(15) . . . . ?
C26 C27 C28 N8 161.3(12) . . . . ?
C26 C27 C28 N7 -13(2) . . . . ?
C31 C30 C29 N7 -84.2(12) . . . . ?
C31 C30 C29 C33 33.2(16) . . . . ?
C31 C30 C29 C34 161.8(11) . . . . ?
C40 C41 C42 C43 -177.6(15) . . . . ?
F31 C59 C58 O14 -30.7(15) . . . . ?
F31 C59 C58 C57 148.0(12) . . . . ?

_olex2_submission_original_sample_id 2-Nd
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.865
_oxdiff_exptl_absorpt_empirical_full_min 0.511
