# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a171113d
_audit_block_doi                 10.5517/ccdc.csd.cc2051js
_database_code_depnum_ccdc_archive 'CCDC 1851894'
_audit_update_record             
;
2018-07-22 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H18 F18 N4 O8 Tb)'
_chemical_formula_sum            'C50 H36 F36 N8 O16 Tb2'
_chemical_formula_weight         2006.71
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.4759(11)
_cell_length_b                   17.6489(7)
_cell_length_c                   18.5888(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.609(5)
_cell_angle_gamma                90
_cell_volume                     6988.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    135.00(10)
_cell_measurement_theta_max      73.4240
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25840
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      135.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -23.00   1.00    5.05    --  -41.11 -38.00-150.00   91
  2  ω    -95.00 -50.00   1.00    5.05    --  -41.11 125.00  60.00   45
  3  ω    -68.00  32.00   1.00    5.05    --  -41.11  57.00   0.00  100
  4  ω     81.00 111.00   1.00   25.20    --  107.08  45.00 120.00   30
  5  ω     82.00 127.00   1.00   25.20    --  107.08  30.00-150.00   45
  6  ω     30.00  77.00   1.00   25.20    --  107.08 -95.00-150.00   47
  7  ω     83.00 171.00   1.00   25.20    --  107.08  32.00  85.00   88
  8  ω     86.00 174.00   1.00   25.20    --  107.08  30.00  30.00   88
  9  ω    125.00 178.00   1.00   25.20    --  107.08  45.00 120.00   53
 10  ω     26.00  97.00   1.00   25.20    --  107.08 -95.00-120.00   71
 11  ω     35.00  84.00   1.00   25.20    --  107.08 -77.00 -90.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0544009000
_diffrn_orient_matrix_UB_12      0.0367100000
_diffrn_orient_matrix_UB_13      0.0627724000
_diffrn_orient_matrix_UB_21      -0.0413908000
_diffrn_orient_matrix_UB_22      0.0035202000
_diffrn_orient_matrix_UB_23      0.0521026000
_diffrn_orient_matrix_UB_31      0.0235244000
_diffrn_orient_matrix_UB_32      -0.0791144000
_diffrn_orient_matrix_UB_33      0.0315334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7941
_reflns_number_total             12378
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.923
_refine_diff_density_min         -3.770
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         12378
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1074
_refine_ls_restrained_S_all      1.055
_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)+(0.1726P)²+72.9543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F22-C40 = F22'-C40 = F24-C40 = F24'-C40 = F23-C40 = F23'-C40
 1.35 with sigma of 0.01
 F22-F24 \\sim F24-F23
 with sigma of 0.005
 F23-F22 \\sim F22-F24
 with sigma of 0.005
 F22'-F24' \\sim F24'-F23'
 with sigma of 0.005
 F23'-F22' \\sim F22'-F24'
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(F23') \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22')
\\sim Ueq, Uanis(F24') \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F3)
\\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(F10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F22) = Uanis(F22')
Uanis(F23') = Uanis(F23)
Uanis(F24') = Uanis(F24)
4. Others
 Sof(F22')=Sof(F23')=Sof(F24')=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N4(H4), C43(H43), C13(H13), C34(H34), C48(H48), C18(H18), C23(H23),
 C9(H9), C38(H38), C10(H10), C35(H35)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C4(H4A,H4B,H4C), C32(H32A,H32B,H32C), C6(H6A,H6B,H6C)
;
_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
Tb2 Tb 0.24410(3) 0.58378(4) 0.37369(4) 0.0254(2) Uani 1 1 d . . . . .
Tb1 Tb 0.75490(3) 0.91194(4) 0.63050(4) 0.0256(2) Uani 1 1 d . . . . .
F27 F 0.1449(4) 0.3460(4) 0.3996(5) 0.045(2) Uani 1 1 d . . . . .
F6 F 0.8707(4) 1.0470(5) 0.8707(5) 0.054(2) Uani 1 1 d . . . . .
F30 F 0.1107(4) 0.7274(5) 0.4882(5) 0.050(2) Uani 1 1 d . . . . .
F21 F 0.3329(4) 0.4591(6) 0.6434(5) 0.059(2) Uani 1 1 d . . . . .
F4 F 0.9401(4) 0.9628(5) 0.9175(5) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.8161(4) 0.9595(5) 0.7489(5) 0.034(2) Uani 1 1 d . . . . .
O7 O 0.6948(4) 1.0164(5) 0.6491(5) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.6609(4) 0.8642(5) 0.6403(5) 0.0327(19) Uani 1 1 d . . . . .
F19 F 0.2335(4) 0.4571(5) 0.5981(5) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.6861(4) 0.9515(5) 0.5121(4) 0.0310(19) Uani 1 1 d . . . . .
O14 O 0.1606(4) 0.6369(5) 0.4064(5) 0.036(2) Uani 1 1 d . . . . .
O13 O 0.1714(4) 0.4853(5) 0.3693(5) 0.035(2) Uani 1 1 d . . . . .
O15 O 0.2123(4) 0.5406(5) 0.2486(4) 0.034(2) Uani 1 1 d . . . . .
F20 F 0.2785(5) 0.5368(5) 0.6858(4) 0.056(2) Uani 1 1 d . . . . .
O16 O 0.2116(4) 0.6890(5) 0.2934(5) 0.0300(18) Uani 1 1 d . . . . .
F9 F 0.7105(5) 0.6652(5) 0.4864(6) 0.059(2) Uani 1 1 d . . . . .
F29 F 0.0452(5) 0.6419(5) 0.4946(6) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.7847(4) 0.8093(5) 0.7151(5) 0.0315(19) Uani 1 1 d . . . . .
F35 F 0.1975(5) 0.7990(5) 0.1344(5) 0.064(3) Uani 1 1 d . . . . .
F1 F 0.8477(5) 0.6732(5) 0.7512(5) 0.061(3) Uani 1 1 d . . . . .
F7 F 0.7815(5) 0.7153(5) 0.4482(6) 0.061(2) Uani 1 1 d . . . . .
F8 F 0.6866(5) 0.7097(5) 0.3730(5) 0.069(3) Uani 1 1 d . . . . .
N8 N 0.2759(5) 0.3963(6) 0.3637(6) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.238441 0.389586 0.365146 0.039 Uiso 1 1 calc R . . . .
F31 F 0.1736(5) 0.4671(5) 0.1095(6) 0.070(3) Uani 1 1 d . . . . .
O5 O 0.7396(4) 0.8095(5) 0.5445(5) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.3335(4) 0.6127(5) 0.3416(6) 0.038(2) Uani 1 1 d . . . . .
F12 F 0.6247(5) 1.0397(5) 0.3934(6) 0.067(3) Uani 1 1 d . . . . .
O11 O 0.2675(4) 0.5324(5) 0.4961(5) 0.036(2) Uani 1 1 d . . . . .
F28 F 0.0351(4) 0.6989(6) 0.3892(5) 0.062(3) Uani 1 1 d . . . . .
F16 F 0.5504(4) 0.7869(6) 0.5730(6) 0.068(3) Uani 1 1 d . . . . .
O1 O 0.8519(4) 0.8792(5) 0.6251(6) 0.039(2) Uani 1 1 d . . . . .
F3 F 0.8841(5) 0.7081(6) 0.8668(6) 0.072(3) Uani 1 1 d . U . . .
O12 O 0.2936(4) 0.6785(5) 0.4603(5) 0.040(2) Uani 1 1 d . . . . .
F25 F 0.0584(4) 0.3891(5) 0.3237(6) 0.067(3) Uani 1 1 d . . . . .
F13 F 0.5617(5) 1.1195(6) 0.5920(8) 0.085(4) Uani 1 1 d . . . . .
F15 F 0.6555(5) 1.1566(6) 0.6326(7) 0.076(3) Uani 1 1 d . U . . .
F33 F 0.2724(5) 0.4730(7) 0.1576(6) 0.077(3) Uani 1 1 d . . . . .
F17 F 0.5720(4) 0.7901(5) 0.6919(6) 0.061(2) Uani 1 1 d . . . . .
F2 F 0.7859(6) 0.6904(6) 0.8154(6) 0.075(3) Uani 1 1 d . . . . .
N5 N 0.3897(5) 0.5841(6) 0.3565(6) 0.032(2) Uani 1 1 d . . . . .
N7 N 0.3041(5) 0.4638(6) 0.3699(6) 0.035(2) Uani 1 1 d . . . . .
F10 F 0.5888(6) 0.9440(7) 0.3255(7) 0.092(4) Uani 1 1 d . U . . .
F18 F 0.5016(5) 0.8630(6) 0.6236(6) 0.070(3) Uani 1 1 d . U . . .
N1 N 0.9043(5) 0.9105(6) 0.6229(6) 0.033(2) Uani 1 1 d . . . . .
F5 F 0.9380(5) 1.0199(7) 0.8152(6) 0.081(3) Uani 1 1 d . . . . .
F36 F 0.1297(5) 0.7933(6) 0.1908(8) 0.090(4) Uani 1 1 d . . . . .
N2 N 0.9738(5) 0.9930(7) 0.6136(7) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.7850(6) 1.0997(6) 0.6020(6) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.746609 1.107853 0.599298 0.050 Uiso 1 1 calc R . . . .
O10 O 0.4969(5) 0.4413(7) 0.4034(8) 0.064(3) Uani 1 1 d . . . . .
F34 F 0.2221(7) 0.8316(5) 0.2486(6) 0.084(4) Uani 1 1 d . . . . .
F32 F 0.2250(7) 0.5471(6) 0.0668(5) 0.086(4) Uani 1 1 d . . . . .
F14 F 0.6079(6) 1.1218(8) 0.7094(8) 0.097(4) Uani 1 1 d . U . . .
N3 N 0.8107(6) 1.0296(6) 0.6078(6) 0.037(3) Uani 1 1 d . . . . .
O2 O 0.9993(5) 1.0533(6) 0.6065(7) 0.060(3) Uani 1 1 d . . . . .
N6 N 0.4677(6) 0.5036(7) 0.3840(8) 0.049(3) Uani 1 1 d . . . . .
F26 F 0.0728(6) 0.3850(7) 0.4425(7) 0.081(3) Uani 1 1 d . U . . .
C43 C 0.1017(6) 0.5341(7) 0.4298(7) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.072567 0.520286 0.453447 0.040 Uiso 1 1 calc R . . . .
C47 C 0.2159(5) 0.5712(8) 0.1899(7) 0.033(3) Uani 1 1 d . . . . .
C37 C 0.2849(6) 0.5590(7) 0.5607(7) 0.030(3) Uani 1 1 d . . . . .
C44 C 0.1168(6) 0.6103(7) 0.4285(7) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.8669(6) 0.8552(7) 0.8224(7) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.899493 0.841257 0.865511 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8565(5) 0.9304(8) 0.8025(7) 0.029(3) Uani 1 1 d . . . . .
C28 C 0.4978(6) 0.5745(8) 0.3726(8) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.6380(7) 1.0242(8) 0.6423(7) 0.037(3) Uani 1 1 d . . . . .
C34 C 0.3137(8) 0.3397(6) 0.3547(8) 0.041(4) Uani 1 1 d . . . . .
H34 H 0.304332 0.288211 0.349838 0.049 Uiso 1 1 calc R . . . .
C1 C 0.9141(6) 0.9833(7) 0.6148(8) 0.034(3) Uani 1 1 d . . . . .
C36 C 0.2824(7) 0.5020(9) 0.6234(8) 0.041(3) Uani 1 1 d . . . . .
C49 C 0.2069(6) 0.7015(8) 0.2251(8) 0.037(3) Uani 1 1 d . . . . .
C19 C 0.6584(6) 0.9199(8) 0.4512(6) 0.032(3) Uani 1 1 d . . . . .
C31 C 0.5135(7) 0.5631(9) 0.2978(9) 0.048(4) Uani 1 1 d . . . . .
H31A H 0.541791 0.521132 0.303550 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.532781 0.608151 0.286663 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.475529 0.552898 0.257072 0.072 Uiso 1 1 calc GR . . . .
C48 C 0.2138(7) 0.6484(9) 0.1735(8) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.217188 0.664506 0.127301 0.053 Uiso 1 1 calc R . . . .
C45 C 0.0767(7) 0.6697(8) 0.4514(8) 0.040(3) Uani 1 1 d . . . . .
C42 C 0.1277(6) 0.4781(7) 0.3979(7) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.9016(7) 0.9915(9) 0.8516(8) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.6671(7) 0.8479(8) 0.4266(9) 0.047(4) Uani 1 1 d . . . . .
H18 H 0.644720 0.832359 0.377560 0.056 Uiso 1 1 calc R . . . .
C12 C 0.8279(6) 0.7999(8) 0.7770(7) 0.034(3) Uani 1 1 d . . . . .
F22 F 0.3532(8) 0.7704(10) 0.6360(6) 0.065(4) Uani 0.574(11) 1 d D U P A 1
C8 C 0.8707(6) 1.0432(7) 0.6081(8) 0.035(3) Uani 1 1 d . . . . .
C33 C 0.3620(6) 0.4495(7) 0.3654(8) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.4043(6) 0.5108(7) 0.3693(7) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.5944(6) 0.9673(8) 0.6348(8) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.553099 0.980821 0.628730 0.048 Uiso 1 1 calc R . . . .
C24 C 0.6088(6) 0.8920(8) 0.6356(8) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.6148(8) 1.1064(9) 0.6436(10) 0.050(4) Uani 1 1 d . . . . .
C7 C 1.0517(7) 0.9287(9) 0.7146(9) 0.055(4) Uani 1 1 d . . . . .
H7A H 1.080921 0.969434 0.718562 0.083 Uiso 1 1 calc GR . . . .
H7B H 1.074294 0.882452 0.731317 0.083 Uiso 1 1 calc GR . . . .
H7C H 1.025921 0.939629 0.745710 0.083 Uiso 1 1 calc GR . . . .
C2 C 0.9572(6) 0.8605(9) 0.6202(8) 0.038(3) Uani 1 1 d . . . . .
C3 C 1.0102(6) 0.9203(8) 0.6320(8) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.3121(6) 0.6835(8) 0.5314(8) 0.037(3) Uani 1 1 d . . . . .
F11 F 0.5582(6) 0.9692(8) 0.4181(8) 0.105(4) Uani 1 1 d . U . . .
C9 C 0.8246(9) 1.1538(8) 0.6011(10) 0.054(4) Uani 1 1 d . . . . .
H9 H 0.816033 1.205428 0.598955 0.064 Uiso 1 1 calc R . . . .
C20 C 0.6086(7) 0.9712(12) 0.3977(10) 0.062(5) Uani 1 1 d . . . . .
C38 C 0.3085(7) 0.6312(9) 0.5855(8) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.321504 0.643587 0.636829 0.051 Uiso 1 1 calc R . . . .
C16 C 0.7207(8) 0.7233(8) 0.4448(9) 0.049(4) Uani 1 1 d . . . . .
C41 C 0.1012(7) 0.3988(9) 0.3933(10) 0.052(4) Uani 1 1 d . . . . .
C17 C 0.7098(6) 0.7987(7) 0.4760(7) 0.032(3) Uani 1 1 d . . . . .
C50 C 0.1883(8) 0.7830(9) 0.2001(9) 0.050(4) Uani 1 1 d . . . . .
C27 C 0.4449(6) 0.6351(8) 0.3661(8) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.8799(8) 1.1223(9) 0.6037(9) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.916219 1.147111 0.602828 0.058 Uiso 1 1 calc R . . . .
C5 C 0.9690(7) 0.7996(9) 0.6822(10) 0.052(4) Uani 1 1 d . . . . .
H5A H 0.974504 0.823334 0.730384 0.078 Uiso 1 1 calc GR . . . .
H5B H 1.006161 0.771496 0.684512 0.078 Uiso 1 1 calc GR . . . .
H5C H 0.933742 0.765766 0.670577 0.078 Uiso 1 1 calc GR . . . .
C29 C 0.4517(7) 0.6797(9) 0.4367(10) 0.052(4) Uani 1 1 d . . . . .
H29A H 0.413470 0.706821 0.431313 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.485695 0.714939 0.444920 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.460173 0.645831 0.479251 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.3689(7) 0.3737(8) 0.3543(8) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.403739 0.349968 0.347867 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8382(8) 0.7179(8) 0.8031(9) 0.047(4) Uani 1 1 d . . . . .
F23 F 0.3914(6) 0.7789(10) 0.5451(9) 0.076(4) Uani 0.574(11) 1 d D U P A 1
C25 C 0.5576(7) 0.8328(9) 0.6315(11) 0.052(4) Uani 1 1 d . . . . .
C40 C 0.3400(5) 0.7599(7) 0.5611(5) 0.052(4) Uani 1 1 d D . . . .
C30 C 0.4300(8) 0.6881(10) 0.3001(10) 0.053(4) Uani 1 1 d . . . . .
H30A H 0.424895 0.659751 0.254372 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.463717 0.723679 0.307420 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.391871 0.714806 0.295926 0.080 Uiso 1 1 calc GR . . . .
C4 C 0.9351(7) 0.8235(9) 0.5429(9) 0.048(4) Uani 1 1 d . . . . .
H4A H 0.894099 0.802288 0.534344 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.963844 0.784013 0.540663 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.933336 0.860681 0.504570 0.073 Uiso 1 1 calc GR . . . .
C32 C 0.5568(7) 0.5872(10) 0.4377(9) 0.056(4) Uani 1 1 d . . . . .
H32A H 0.547342 0.586209 0.484484 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.574436 0.635542 0.432053 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.586544 0.547940 0.438176 0.084 Uiso 1 1 calc GR . . . .
C6 C 1.0502(8) 0.9094(11) 0.5801(11) 0.066(5) Uani 1 1 d . . . . .
H6A H 1.023416 0.906212 0.528323 0.099 Uiso 1 1 calc GR . . . .
H6B H 1.074089 0.863464 0.593626 0.099 Uiso 1 1 calc GR . . . .
H6C H 1.078300 0.951559 0.585600 0.099 Uiso 1 1 calc GR . . . .
C46 C 0.2211(9) 0.5149(9) 0.1298(8) 0.053(4) Uani 1 1 d . . . . .
F24 F 0.2980(7) 0.8161(9) 0.5297(9) 0.074(4) Uani 0.574(11) 1 d D U P A 1
F22' F 0.3199(10) 0.7918(12) 0.6143(10) 0.065(4) Uani 0.426(11) 1 d D U P A 2
F23' F 0.4028(6) 0.7494(14) 0.5960(12) 0.076(4) Uani 0.426(11) 1 d D U P A 2
F24' F 0.3372(11) 0.8141(11) 0.5097(11) 0.074(4) Uani 0.426(11) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 O14 2.345(9) . ?
Tb2 O13 2.368(9) . ?
Tb2 O15 2.332(8) . ?
Tb2 O16 2.349(8) . ?
Tb2 O9 2.329(8) . ?
Tb2 O11 2.349(8) . ?
Tb2 O12 2.342(9) . ?
Tb2 N7 2.524(11) . ?
Tb1 O4 2.346(8) . ?
Tb1 O7 2.375(8) . ?
Tb1 O8 2.335(8) . ?
Tb1 O6 2.357(7) . ?
Tb1 O3 2.352(9) . ?
Tb1 O5 2.365(9) . ?
Tb1 O1 2.289(8) . ?
Tb1 N3 2.531(11) . ?
F27 C41 1.332(19) . ?
F6 C15 1.314(17) . ?
F30 C45 1.324(16) . ?
F21 C36 1.314(17) . ?
F4 C15 1.353(16) . ?
O4 C14 1.227(14) . ?
O7 C22 1.250(16) . ?
O8 C24 1.246(16) . ?
F19 C36 1.315(17) . ?
O6 C19 1.235(14) . ?
O14 C44 1.272(15) . ?
O13 C42 1.264(15) . ?
O15 C47 1.244(16) . ?
F20 C36 1.340(16) . ?
O16 C49 1.259(16) . ?
F9 C16 1.348(17) . ?
F29 C45 1.323(17) . ?
O3 C12 1.257(15) . ?
F35 C50 1.333(18) . ?
F1 C11 1.315(18) . ?
F7 C16 1.355(19) . ?
F8 C16 1.332(17) . ?
N8 H8 0.8600 . ?
N8 N7 1.337(14) . ?
N8 C34 1.355(18) . ?
F31 C46 1.32(2) . ?
O5 C17 1.250(14) . ?
O9 N5 1.306(14) . ?
F12 C20 1.27(2) . ?
O11 C37 1.230(15) . ?
F28 C45 1.337(17) . ?
F16 C25 1.32(2) . ?
O1 N1 1.312(14) . ?
F3 C11 1.310(17) . ?
O12 C39 1.256(16) . ?
F25 C41 1.35(2) . ?
F13 C21 1.291(19) . ?
F15 C21 1.33(2) . ?
F33 C46 1.33(2) . ?
F17 C25 1.30(2) . ?
F2 C11 1.36(2) . ?
N5 C26 1.337(16) . ?
N5 C27 1.495(17) . ?
N7 C33 1.354(17) . ?
F10 C20 1.36(2) . ?
F18 C25 1.332(18) . ?
N1 C1 1.320(16) . ?
N1 C2 1.495(17) . ?
F5 C15 1.316(17) . ?
F36 C50 1.286(19) . ?
N2 O2 1.236(15) . ?
N2 C1 1.358(18) . ?
N2 C3 1.501(18) . ?
N4 H4 0.8600 . ?
N4 N3 1.356(16) . ?
N4 C9 1.31(2) . ?
O10 N6 1.272(16) . ?
F34 C50 1.299(19) . ?
F32 C46 1.330(17) . ?
F14 C21 1.31(2) . ?
N3 C8 1.367(17) . ?
N6 C28 1.470(18) . ?
N6 C26 1.369(17) . ?
F26 C41 1.295(19) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(18) . ?
C43 C42 1.376(18) . ?
C47 C48 1.39(2) . ?
C47 C46 1.526(19) . ?
C37 C36 1.554(18) . ?
C37 C38 1.401(19) . ?
C44 C45 1.529(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(18) . ?
C13 C12 1.400(19) . ?
C14 C15 1.560(18) . ?
C28 C31 1.55(2) . ?
C28 C27 1.58(2) . ?
C28 C32 1.50(2) . ?
C22 C23 1.38(2) . ?
C22 C21 1.545(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.38(2) . ?
C1 C8 1.418(18) . ?
C49 C48 1.39(2) . ?
C49 C50 1.53(2) . ?
C19 C18 1.39(2) . ?
C19 C20 1.53(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C48 H48 0.9300 . ?
C42 C41 1.512(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.399(19) . ?
C12 C11 1.520(19) . ?
F22 C40 1.340(9) . ?
C8 C10 1.42(2) . ?
C33 C26 1.427(18) . ?
C33 C35 1.369(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.37(2) . ?
C24 C25 1.54(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C3 1.53(2) . ?
C2 C3 1.55(2) . ?
C2 C5 1.54(2) . ?
C2 C4 1.511(19) . ?
C3 C6 1.53(2) . ?
C39 C38 1.39(2) . ?
C39 C40 1.515(18) . ?
F11 C20 1.31(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.35(2) . ?
C38 H38 0.9300 . ?
C16 C17 1.502(19) . ?
C27 C29 1.50(2) . ?
C27 C30 1.49(2) . ?
C10 H10 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C35 H35 0.9300 . ?
F23 C40 1.325(9) . ?
C40 F24 1.364(9) . ?
C40 F22' 1.335(10) . ?
C40 F23' 1.366(10) . ?
C40 F24' 1.338(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Tb2 O13 72.7(3) . . ?
O14 Tb2 O16 74.7(3) . . ?
O14 Tb2 O11 81.6(3) . . ?
O14 Tb2 N7 145.3(3) . . ?
O13 Tb2 N7 75.6(3) . . ?
O15 Tb2 O14 111.9(3) . . ?
O15 Tb2 O13 74.8(3) . . ?
O15 Tb2 O16 72.0(3) . . ?
O15 Tb2 O11 138.0(3) . . ?
O15 Tb2 O12 147.8(3) . . ?
O15 Tb2 N7 72.2(3) . . ?
O16 Tb2 O13 119.2(3) . . ?
O16 Tb2 N7 134.9(3) . . ?
O9 Tb2 O14 143.7(3) . . ?
O9 Tb2 O13 142.6(3) . . ?
O9 Tb2 O15 80.3(3) . . ?
O9 Tb2 O16 77.4(3) . . ?
O9 Tb2 O11 112.8(3) . . ?
O9 Tb2 O12 76.1(3) . . ?
O9 Tb2 N7 70.4(3) . . ?
O11 Tb2 O13 71.9(3) . . ?
O11 Tb2 O16 148.2(3) . . ?
O11 Tb2 N7 75.3(3) . . ?
O12 Tb2 O14 77.3(3) . . ?
O12 Tb2 O13 136.0(3) . . ?
O12 Tb2 O16 81.7(3) . . ?
O12 Tb2 O11 72.5(3) . . ?
O12 Tb2 N7 118.5(3) . . ?
O4 Tb1 O7 77.1(3) . . ?
O4 Tb1 O6 141.6(3) . . ?
O4 Tb1 O3 72.0(3) . . ?
O4 Tb1 O5 145.3(3) . . ?
O4 Tb1 N3 71.9(3) . . ?
O7 Tb1 N3 73.9(4) . . ?
O8 Tb1 O4 109.3(3) . . ?
O8 Tb1 O7 72.4(3) . . ?
O8 Tb1 O6 80.7(3) . . ?
O8 Tb1 O3 75.0(3) . . ?
O8 Tb1 O5 80.6(3) . . ?
O8 Tb1 N3 144.9(3) . . ?
O6 Tb1 O7 70.9(3) . . ?
O6 Tb1 O5 71.6(3) . . ?
O6 Tb1 N3 79.3(3) . . ?
O3 Tb1 O7 123.7(3) . . ?
O3 Tb1 O6 144.6(3) . . ?
O3 Tb1 O5 79.2(3) . . ?
O3 Tb1 N3 133.9(3) . . ?
O5 Tb1 O7 136.5(3) . . ?
O5 Tb1 N3 119.2(3) . . ?
O1 Tb1 O4 81.3(3) . . ?
O1 Tb1 O7 142.8(3) . . ?
O1 Tb1 O8 144.2(3) . . ?
O1 Tb1 O6 112.6(3) . . ?
O1 Tb1 O3 76.3(3) . . ?
O1 Tb1 O5 73.3(3) . . ?
O1 Tb1 N3 70.7(3) . . ?
C14 O4 Tb1 132.3(8) . . ?
C22 O7 Tb1 132.9(9) . . ?
C24 O8 Tb1 134.9(9) . . ?
C19 O6 Tb1 135.2(8) . . ?
C44 O14 Tb2 134.7(8) . . ?
C42 O13 Tb2 132.8(8) . . ?
C47 O15 Tb2 130.4(8) . . ?
C49 O16 Tb2 133.5(9) . . ?
C12 O3 Tb1 133.3(8) . . ?
N7 N8 H8 124.1 . . ?
N7 N8 C34 111.7(11) . . ?
C34 N8 H8 124.1 . . ?
C17 O5 Tb1 136.1(9) . . ?
N5 O9 Tb2 135.8(7) . . ?
C37 O11 Tb2 134.5(8) . . ?
N1 O1 Tb1 140.5(7) . . ?
C39 O12 Tb2 134.3(9) . . ?
O9 N5 C26 125.2(11) . . ?
O9 N5 C27 120.1(10) . . ?
C26 N5 C27 114.5(11) . . ?
N8 N7 Tb2 120.5(8) . . ?
N8 N7 C33 105.4(10) . . ?
C33 N7 Tb2 133.7(8) . . ?
O1 N1 C1 126.7(11) . . ?
O1 N1 C2 119.0(10) . . ?
C1 N1 C2 113.9(11) . . ?
O2 N2 C1 127.1(12) . . ?
O2 N2 C3 121.5(11) . . ?
C1 N2 C3 111.0(11) . . ?
N3 N4 H4 123.5 . . ?
C9 N4 H4 123.5 . . ?
C9 N4 N3 113.0(13) . . ?
N4 N3 Tb1 122.7(9) . . ?
N4 N3 C8 103.6(11) . . ?
C8 N3 Tb1 133.2(9) . . ?
O10 N6 C28 123.8(11) . . ?
O10 N6 C26 123.2(12) . . ?
C26 N6 C28 113.0(11) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C42 C43 C44 123.3(11) . . ?
O15 C47 C48 127.6(12) . . ?
O15 C47 C46 113.6(12) . . ?
C48 C47 C46 118.8(12) . . ?
O11 C37 C36 114.1(11) . . ?
O11 C37 C38 129.6(12) . . ?
C38 C37 C36 116.2(11) . . ?
O14 C44 C43 125.5(12) . . ?
O14 C44 C45 115.1(11) . . ?
C43 C44 C45 119.4(11) . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.4(12) . . ?
C12 C13 H13 120.3 . . ?
O4 C14 C13 129.7(12) . . ?
O4 C14 C15 111.2(12) . . ?
C13 C14 C15 119.1(11) . . ?
N6 C28 C31 105.4(12) . . ?
N6 C28 C27 102.5(10) . . ?
N6 C28 C32 109.9(13) . . ?
C31 C28 C27 113.7(12) . . ?
C32 C28 C31 110.3(12) . . ?
C32 C28 C27 114.4(13) . . ?
O7 C22 C23 126.9(13) . . ?
O7 C22 C21 116.1(12) . . ?
C23 C22 C21 117.0(13) . . ?
N8 C34 H34 126.9 . . ?
N8 C34 C35 106.2(10) . . ?
C35 C34 H34 126.9 . . ?
N1 C1 N2 109.1(11) . . ?
N1 C1 C8 126.8(12) . . ?
N2 C1 C8 124.1(11) . . ?
F21 C36 F19 107.6(13) . . ?
F21 C36 F20 108.0(11) . . ?
F21 C36 C37 110.5(11) . . ?
F19 C36 F20 107.9(11) . . ?
F19 C36 C37 110.3(11) . . ?
F20 C36 C37 112.4(12) . . ?
O16 C49 C48 126.0(13) . . ?
O16 C49 C50 113.5(13) . . ?
C48 C49 C50 120.5(13) . . ?
O6 C19 C18 129.3(12) . . ?
O6 C19 C20 112.2(13) . . ?
C18 C19 C20 118.5(12) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(13) . . ?
C49 C48 H48 119.5 . . ?
F30 C45 F28 106.2(11) . . ?
F30 C45 C44 112.1(11) . . ?
F29 C45 F30 107.8(12) . . ?
F29 C45 F28 107.9(12) . . ?
F29 C45 C44 113.1(11) . . ?
F28 C45 C44 109.5(11) . . ?
O13 C42 C43 127.1(11) . . ?
O13 C42 C41 114.5(12) . . ?
C43 C42 C41 118.4(12) . . ?
F6 C15 F4 105.9(11) . . ?
F6 C15 F5 108.8(13) . . ?
F6 C15 C14 111.9(11) . . ?
F4 C15 C14 112.3(12) . . ?
F5 C15 F4 106.7(12) . . ?
F5 C15 C14 111.0(11) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(13) . . ?
C17 C18 H18 120.3 . . ?
O3 C12 C13 127.7(12) . . ?
O3 C12 C11 114.3(12) . . ?
C13 C12 C11 118.0(12) . . ?
N3 C8 C1 121.3(11) . . ?
N3 C8 C10 109.6(12) . . ?
C1 C8 C10 129.1(12) . . ?
N7 C33 C26 119.6(11) . . ?
N7 C33 C35 110.4(12) . . ?
C35 C33 C26 130.0(12) . . ?
N5 C26 N6 107.7(11) . . ?
N5 C26 C33 127.1(12) . . ?
N6 C26 C33 125.1(11) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.3(12) . . ?
C24 C23 H23 118.4 . . ?
O8 C24 C23 126.7(13) . . ?
O8 C24 C25 114.0(12) . . ?
C23 C24 C25 119.3(12) . . ?
F13 C21 F15 106.5(14) . . ?
F13 C21 F14 107.5(14) . . ?
F13 C21 C22 113.1(13) . . ?
F15 C21 C22 111.7(12) . . ?
F14 C21 F15 107.3(15) . . ?
F14 C21 C22 110.5(14) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
N1 C2 C3 100.2(11) . . ?
N1 C2 C5 109.6(11) . . ?
N1 C2 C4 105.2(11) . . ?
C5 C2 C3 115.4(11) . . ?
C4 C2 C3 115.6(12) . . ?
C4 C2 C5 109.6(13) . . ?
N2 C3 C7 105.1(12) . . ?
N2 C3 C2 102.1(10) . . ?
N2 C3 C6 110.6(13) . . ?
C7 C3 C2 113.7(12) . . ?
C6 C3 C7 110.8(13) . . ?
C6 C3 C2 113.8(13) . . ?
O12 C39 C38 129.8(13) . . ?
O12 C39 C40 113.9(12) . . ?
C38 C39 C40 116.2(11) . . ?
N4 C9 H9 125.6 . . ?
N4 C9 C10 108.9(13) . . ?
C10 C9 H9 125.6 . . ?
F12 C20 F10 106.5(16) . . ?
F12 C20 C19 115.9(13) . . ?
F12 C20 F11 109.6(17) . . ?
F10 C20 C19 111.9(15) . . ?
F11 C20 F10 103.7(14) . . ?
F11 C20 C19 108.5(16) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.1(12) . . ?
C39 C38 H38 121.0 . . ?
F9 C16 F7 104.3(12) . . ?
F9 C16 C17 112.0(13) . . ?
F7 C16 C17 111.1(12) . . ?
F8 C16 F9 106.8(12) . . ?
F8 C16 F7 106.1(14) . . ?
F8 C16 C17 115.8(12) . . ?
F27 C41 F25 106.0(13) . . ?
F27 C41 C42 112.1(12) . . ?
F25 C41 C42 108.6(14) . . ?
F26 C41 F27 108.8(15) . . ?
F26 C41 F25 106.9(13) . . ?
F26 C41 C42 114.1(14) . . ?
O5 C17 C18 127.4(13) . . ?
O5 C17 C16 115.3(12) . . ?
C18 C17 C16 117.3(12) . . ?
F35 C50 C49 111.8(13) . . ?
F36 C50 F35 107.4(14) . . ?
F36 C50 F34 110.3(15) . . ?
F36 C50 C49 110.1(12) . . ?
F34 C50 F35 105.6(13) . . ?
F34 C50 C49 111.6(14) . . ?
N5 C27 C28 100.3(11) . . ?
N5 C27 C29 105.7(11) . . ?
C29 C27 C28 115.3(12) . . ?
C30 C27 N5 108.6(11) . . ?
C30 C27 C28 116.9(12) . . ?
C30 C27 C29 109.0(13) . . ?
C8 C10 H10 127.5 . . ?
C9 C10 C8 104.9(13) . . ?
C9 C10 H10 127.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C35 H35 126.9 . . ?
C33 C35 C34 106.3(12) . . ?
C33 C35 H35 126.9 . . ?
F1 C11 F2 105.2(12) . . ?
F1 C11 C12 112.4(13) . . ?
F3 C11 F1 108.6(12) . . ?
F3 C11 F2 106.0(14) . . ?
F3 C11 C12 114.1(13) . . ?
F2 C11 C12 110.0(12) . . ?
F16 C25 F18 106.9(13) . . ?
F16 C25 C24 110.4(14) . . ?
F17 C25 F16 106.7(13) . . ?
F17 C25 F18 107.1(14) . . ?
F17 C25 C24 111.9(13) . . ?
F18 C25 C24 113.5(13) . . ?
F22 C40 C39 115.4(12) . . ?
F22 C40 F24 103.8(9) . . ?
F23 C40 F22 106.2(9) . . ?
F23 C40 C39 115.7(12) . . ?
F23 C40 F24 104.7(9) . . ?
F24 C40 C39 110.0(13) . . ?
F22' C40 C39 116.6(14) . . ?
F22' C40 F23' 104.3(10) . . ?
F22' C40 F24' 106.1(11) . . ?
F23' C40 C39 107.3(14) . . ?
F24' C40 C39 117.1(14) . . ?
F24' C40 F23' 104.1(10) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F31 C46 F33 106.1(14) . . ?
F31 C46 F32 107.2(14) . . ?
F31 C46 C47 112.5(13) . . ?
F33 C46 F32 106.6(14) . . ?
F33 C46 C47 109.8(13) . . ?
F32 C46 C47 114.1(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
Tb2 O14 C44 C43 -9(2) . . . . ?
Tb2 O14 C44 C45 173.6(8) . . . . ?
Tb2 O13 C42 C43 13(2) . . . . ?
Tb2 O13 C42 C41 -168.4(10) . . . . ?
Tb2 O15 C47 C48 -30.7(19) . . . . ?
Tb2 O15 C47 C46 151.3(10) . . . . ?
Tb2 O16 C49 C48 8(2) . . . . ?
Tb2 O16 C49 C50 -175.1(9) . . . . ?
Tb2 O9 N5 C26 30.7(18) . . . . ?
Tb2 O9 N5 C27 -144.6(10) . . . . ?
Tb2 O11 C37 C36 169.5(8) . . . . ?
Tb2 O11 C37 C38 -13(2) . . . . ?
Tb2 O12 C39 C38 0(2) . . . . ?
Tb2 O12 C39 C40 -177.8(8) . . . . ?
Tb2 N7 C33 C26 6(2) . . . . ?
Tb2 N7 C33 C35 -171.4(9) . . . . ?
Tb1 O4 C14 C13 -23(2) . . . . ?
Tb1 O4 C14 C15 156.0(9) . . . . ?
Tb1 O7 C22 C23 13(2) . . . . ?
Tb1 O7 C22 C21 -167.5(9) . . . . ?
Tb1 O8 C24 C23 -12(2) . . . . ?
Tb1 O8 C24 C25 168.9(10) . . . . ?
Tb1 O6 C19 C18 -12(2) . . . . ?
Tb1 O6 C19 C20 168.3(9) . . . . ?
Tb1 O3 C12 C13 12(2) . . . . ?
Tb1 O3 C12 C11 -166.8(9) . . . . ?
Tb1 O5 C17 C18 -8(2) . . . . ?
Tb1 O5 C17 C16 173.9(10) . . . . ?
Tb1 O1 N1 C1 -8(2) . . . . ?
Tb1 O1 N1 C2 179.4(9) . . . . ?
Tb1 N3 C8 C1 7(2) . . . . ?
Tb1 N3 C8 C10 -170.6(9) . . . . ?
O4 C14 C15 F6 51.1(15) . . . . ?
O4 C14 C15 F4 170.0(11) . . . . ?
O4 C14 C15 F5 -70.7(15) . . . . ?
O7 C22 C23 C24 2(2) . . . . ?
O7 C22 C21 F13 136.0(15) . . . . ?
O7 C22 C21 F15 16(2) . . . . ?
O7 C22 C21 F14 -103.4(16) . . . . ?
O8 C24 C25 F16 -57.6(17) . . . . ?
O8 C24 C25 F17 61.1(18) . . . . ?
O8 C24 C25 F18 -177.6(13) . . . . ?
O6 C19 C18 C17 4(2) . . . . ?
O6 C19 C20 F12 43(2) . . . . ?
O6 C19 C20 F10 165.7(13) . . . . ?
O6 C19 C20 F11 -80.5(17) . . . . ?
O14 C44 C45 F30 -38.7(16) . . . . ?
O14 C44 C45 F29 -160.8(12) . . . . ?
O14 C44 C45 F28 78.9(14) . . . . ?
O13 C42 C41 F27 34.0(19) . . . . ?
O13 C42 C41 F25 -82.7(15) . . . . ?
O13 C42 C41 F26 158.2(14) . . . . ?
O15 C47 C48 C49 0(2) . . . . ?
O15 C47 C46 F31 57.6(17) . . . . ?
O15 C47 C46 F33 -60.3(16) . . . . ?
O15 C47 C46 F32 -179.9(13) . . . . ?
O16 C49 C48 C47 12(2) . . . . ?
O16 C49 C50 F35 165.7(12) . . . . ?
O16 C49 C50 F36 -75.0(17) . . . . ?
O16 C49 C50 F34 47.8(18) . . . . ?
F9 C16 C17 O5 53.7(17) . . . . ?
F9 C16 C17 C18 -124.9(14) . . . . ?
O3 C12 C11 F1 54.3(17) . . . . ?
O3 C12 C11 F3 178.6(12) . . . . ?
O3 C12 C11 F2 -62.5(16) . . . . ?
F7 C16 C17 O5 -62.4(16) . . . . ?
F7 C16 C17 C18 118.9(14) . . . . ?
F8 C16 C17 O5 176.5(13) . . . . ?
F8 C16 C17 C18 -2(2) . . . . ?
N8 N7 C33 C26 179.3(12) . . . . ?
N8 N7 C33 C35 1.6(16) . . . . ?
N8 C34 C35 C33 1.7(16) . . . . ?
O9 N5 C26 N6 -178.9(11) . . . . ?
O9 N5 C26 C33 4(2) . . . . ?
O9 N5 C27 C28 -173.5(10) . . . . ?
O9 N5 C27 C29 66.5(15) . . . . ?
O9 N5 C27 C30 -50.3(16) . . . . ?
O11 C37 C36 F21 82.6(15) . . . . ?
O11 C37 C36 F19 -36.3(15) . . . . ?
O11 C37 C36 F20 -156.8(11) . . . . ?
O11 C37 C38 C39 2(2) . . . . ?
O1 N1 C1 N2 -178.7(12) . . . . ?
O1 N1 C1 C8 1(2) . . . . ?
O1 N1 C2 C3 -170.9(11) . . . . ?
O1 N1 C2 C5 -49.1(16) . . . . ?
O1 N1 C2 C4 68.7(15) . . . . ?
O12 C39 C38 C37 5(2) . . . . ?
O12 C39 C40 F22 172.3(11) . . . . ?
O12 C39 C40 F23 -62.9(15) . . . . ?
O12 C39 C40 F24 55.4(14) . . . . ?
O12 C39 C40 F22' 132.5(13) . . . . ?
O12 C39 C40 F23' -111.1(14) . . . . ?
O12 C39 C40 F24' 5.3(17) . . . . ?
N7 N8 C34 C35 -0.8(16) . . . . ?
N7 C33 C26 N5 -20(2) . . . . ?
N7 C33 C26 N6 163.1(13) . . . . ?
N7 C33 C35 C34 -2.1(17) . . . . ?
N1 C1 C8 N3 -2(2) . . . . ?
N1 C1 C8 C10 175.9(15) . . . . ?
N1 C2 C3 N2 -17.9(12) . . . . ?
N1 C2 C3 C7 94.8(13) . . . . ?
N1 C2 C3 C6 -137.1(12) . . . . ?
N2 C1 C8 N3 178.3(13) . . . . ?
N2 C1 C8 C10 -4(2) . . . . ?
N4 N3 C8 C1 178.9(12) . . . . ?
N4 N3 C8 C10 1.0(15) . . . . ?
N4 C9 C10 C8 -1.3(19) . . . . ?
O10 N6 C28 C31 71.8(18) . . . . ?
O10 N6 C28 C27 -169.0(14) . . . . ?
O10 N6 C28 C32 -47(2) . . . . ?
O10 N6 C26 N5 175.3(14) . . . . ?
O10 N6 C26 C33 -7(2) . . . . ?
N3 N4 C9 C10 2.0(19) . . . . ?
N3 C8 C10 C9 0.1(18) . . . . ?
O2 N2 C1 N1 179.7(14) . . . . ?
O2 N2 C1 C8 0(2) . . . . ?
O2 N2 C3 C7 71.0(17) . . . . ?
O2 N2 C3 C2 -170.0(13) . . . . ?
O2 N2 C3 C6 -48.6(18) . . . . ?
N6 C28 C27 N5 -13.0(13) . . . . ?
N6 C28 C27 C29 99.9(14) . . . . ?
N6 C28 C27 C30 -130.1(13) . . . . ?
C43 C44 C45 F30 144.2(12) . . . . ?
C43 C44 C45 F29 22.1(18) . . . . ?
C43 C44 C45 F28 -98.2(14) . . . . ?
C43 C42 C41 F27 -147.7(13) . . . . ?
C43 C42 C41 F25 95.6(15) . . . . ?
C43 C42 C41 F26 -23(2) . . . . ?
C44 C43 C42 O13 6(2) . . . . ?
C44 C43 C42 C41 -171.7(13) . . . . ?
C13 C14 C15 F6 -130.3(13) . . . . ?
C13 C14 C15 F4 -11.3(18) . . . . ?
C13 C14 C15 F5 108.0(15) . . . . ?
C13 C12 C11 F1 -124.6(14) . . . . ?
C13 C12 C11 F3 0(2) . . . . ?
C13 C12 C11 F2 118.6(13) . . . . ?
C14 C13 C12 O3 5(2) . . . . ?
C14 C13 C12 C11 -176.5(12) . . . . ?
C28 N6 C26 N5 -6.7(16) . . . . ?
C28 N6 C26 C33 170.8(13) . . . . ?
C22 C23 C24 O8 -3(2) . . . . ?
C22 C23 C24 C25 176.3(14) . . . . ?
C34 N8 N7 Tb2 173.6(8) . . . . ?
C34 N8 N7 C33 -0.5(15) . . . . ?
C1 N1 C2 C3 15.8(14) . . . . ?
C1 N1 C2 C5 137.6(13) . . . . ?
C1 N1 C2 C4 -104.6(14) . . . . ?
C1 N2 C3 C7 -102.3(14) . . . . ?
C1 N2 C3 C2 16.7(15) . . . . ?
C1 N2 C3 C6 138.2(13) . . . . ?
C1 C8 C10 C9 -177.6(15) . . . . ?
C36 C37 C38 C39 179.5(12) . . . . ?
C19 C18 C17 O5 6(2) . . . . ?
C19 C18 C17 C16 -175.9(13) . . . . ?
C31 C28 C27 N5 100.2(13) . . . . ?
C31 C28 C27 C29 -147.0(13) . . . . ?
C31 C28 C27 C30 -16.9(18) . . . . ?
C48 C47 C46 F31 -120.6(14) . . . . ?
C48 C47 C46 F33 121.5(14) . . . . ?
C48 C47 C46 F32 2(2) . . . . ?
C48 C49 C50 F35 -17(2) . . . . ?
C48 C49 C50 F36 101.8(16) . . . . ?
C48 C49 C50 F34 -135.4(15) . . . . ?
C42 C43 C44 O14 -9(2) . . . . ?
C42 C43 C44 C45 168.2(12) . . . . ?
C18 C19 C20 F12 -136.1(16) . . . . ?
C18 C19 C20 F10 -14(2) . . . . ?
C18 C19 C20 F11 100.1(18) . . . . ?
C12 C13 C14 O4 1(2) . . . . ?
C12 C13 C14 C15 -177.8(11) . . . . ?
C26 N5 C27 C28 10.8(14) . . . . ?
C26 N5 C27 C29 -109.3(13) . . . . ?
C26 N5 C27 C30 133.9(13) . . . . ?
C26 N6 C28 C31 -106.3(14) . . . . ?
C26 N6 C28 C27 12.9(16) . . . . ?
C26 N6 C28 C32 134.9(13) . . . . ?
C26 C33 C35 C34 -179.5(14) . . . . ?
C23 C22 C21 F13 -45(2) . . . . ?
C23 C22 C21 F15 -164.8(14) . . . . ?
C23 C22 C21 F14 75.8(18) . . . . ?
C23 C24 C25 F16 123.2(15) . . . . ?
C23 C24 C25 F17 -118.2(15) . . . . ?
C23 C24 C25 F18 3(2) . . . . ?
C21 C22 C23 C24 -177.4(14) . . . . ?
C2 N1 C1 N2 -6.0(16) . . . . ?
C2 N1 C1 C8 173.9(13) . . . . ?
C3 N2 C1 N1 -7.5(16) . . . . ?
C3 N2 C1 C8 172.6(13) . . . . ?
C9 N4 N3 Tb1 170.9(10) . . . . ?
C9 N4 N3 C8 -1.8(16) . . . . ?
C20 C19 C18 C17 -176.4(14) . . . . ?
C38 C37 C36 F21 -95.0(15) . . . . ?
C38 C37 C36 F19 146.1(12) . . . . ?
C38 C37 C36 F20 25.6(17) . . . . ?
C38 C39 C40 F22 -5.5(16) . . . . ?
C38 C39 C40 F23 119.3(13) . . . . ?
C38 C39 C40 F24 -122.4(13) . . . . ?
C38 C39 C40 F22' -45.3(17) . . . . ?
C38 C39 C40 F23' 71.1(15) . . . . ?
C38 C39 C40 F24' -172.5(14) . . . . ?
C50 C49 C48 C47 -164.6(13) . . . . ?
C27 N5 C26 N6 -3.4(15) . . . . ?
C27 N5 C26 C33 179.2(13) . . . . ?
C5 C2 C3 N2 -135.5(12) . . . . ?
C5 C2 C3 C7 -22.9(18) . . . . ?
C5 C2 C3 C6 105.2(15) . . . . ?
C35 C33 C26 N5 157.3(14) . . . . ?
C35 C33 C26 N6 -20(2) . . . . ?
C40 C39 C38 C37 -178.0(11) . . . . ?
C4 C2 C3 N2 94.6(14) . . . . ?
C4 C2 C3 C7 -152.7(13) . . . . ?
C4 C2 C3 C6 -24.6(18) . . . . ?
C32 C28 C27 N5 -131.9(13) . . . . ?
C32 C28 C27 C29 -19.0(18) . . . . ?
C32 C28 C27 C30 111.0(15) . . . . ?
C46 C47 C48 C49 177.6(13) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 6.249
_oxdiff_exptl_absorpt_empirical_full_min 0.357
####################################################################### 
# 
# 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_a180328d
_audit_block_doi                 10.5517/ccdc.csd.cc2051py
_database_code_depnum_ccdc_archive 'CCDC 1851899'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2018-04-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H18 Dy F18 N4 O8)'
_chemical_formula_sum            'C50 H36 Dy2 F36 N8 O16'
_chemical_formula_weight         2013.87
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3377(12)
_cell_length_b                   17.6000(7)
_cell_length_c                   18.5483(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.210(6)
_cell_angle_gamma                90
_cell_volume                     6927.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7650
_cell_measurement_temperature    106.22(10)
_cell_measurement_theta_max      29.1170
_cell_measurement_theta_min      2.2280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106.22(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00  98.00   1.00    4.44    --   11.08-178.00 -30.00   32
  2  ω    -81.00  14.00   1.00    4.44    --  -11.24 -57.00  30.00   95
  3  ω    -86.00  -7.00   1.00    4.44    --  -11.24 -38.00 120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332967000
_diffrn_orient_matrix_UB_12      -0.0030140000
_diffrn_orient_matrix_UB_13      0.0134752000
_diffrn_orient_matrix_UB_21      0.0000223000
_diffrn_orient_matrix_UB_22      -0.0124511000
_diffrn_orient_matrix_UB_23      -0.0363708000
_diffrn_orient_matrix_UB_31      0.0026220000
_diffrn_orient_matrix_UB_32      0.0382293000
_diffrn_orient_matrix_UB_33      -0.0107991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8348
_reflns_number_total             12211
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         12211
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.036
_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)+(0.0519P)²+35.0816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F22A-C39 = F22-C39 = F23A-C39 = F23-C39 = F24A-C39 = F24-C39
 1.34 with sigma of 0.01
 F22-F23 \\sim F23-F24
 with sigma of 0.001
 F24-F22 \\sim F22-F23
 with sigma of 0.001
 F22A-F23A \\sim F23A-F24A
 with sigma of 0.001
 F24A-F22A \\sim F22A-F23A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(F24) = Uanis(F24A)
Uanis(F22A) = Uanis(F22)
Uanis(F23A) = Uanis(F23)
4. Others
 Sof(F24A)=Sof(F22A)=Sof(F23A)=1-FVAR(1)
 Sof(F23)=Sof(F22)=Sof(F24)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C34(H34), N4(H4), N8(H8), C33(H33), C42(H42), C18(H18), C10(H10),
 C13(H13), C23(H23), C47(H47), C37(H37)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C)
;
_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
Dy1 Dy 0.25562(2) 0.91186(2) 0.63172(2) 0.01881(11) Uani 1 1 d . . . . .
Dy2 Dy 0.74439(2) 0.91585(2) 0.87301(2) 0.01835(11) Uani 1 1 d . . . . .
O4 O 0.2841(2) 0.8090(3) 0.7160(3) 0.0234(11) Uani 1 1 d . . . . .
O15 O 0.7120(2) 0.8105(3) 0.7944(3) 0.0234(11) Uani 1 1 d . . . . .
N5 N 0.8901(3) 0.9153(3) 0.8562(4) 0.0245(14) Uani 1 1 d . . . . .
N7 N 0.8037(3) 1.0355(3) 0.8697(3) 0.0260(15) Uani 1 1 d . . . . .
O6 O 0.1610(2) 0.8632(3) 0.6418(3) 0.0264(12) Uani 1 1 d . . . . .
C19 C 0.1095(3) 0.8925(4) 0.6374(4) 0.0263(17) Uani 1 1 d . . . . .
F23 F 0.7975(4) 0.6831(4) 1.0258(4) 0.059(2) Uani 0.657(6) 1 d D U P A 1
F28 F 0.6444(2) 1.1533(2) 0.8987(3) 0.0356(11) Uani 1 1 d . . . . .
F20 F 0.7765(2) 0.9633(3) 1.1833(3) 0.0439(12) Uani 1 1 d . . . . .
F16 F 0.2119(2) 0.6652(2) 0.4878(3) 0.0409(12) Uani 1 1 d . . . . .
O5 O 0.1960(2) 1.0168(3) 0.6509(3) 0.0262(12) Uani 1 1 d . . . . .
O14 O 0.6711(2) 1.0131(3) 0.8677(3) 0.0266(12) Uani 1 1 d . . . . .
F34 F 0.7745(2) 1.0268(3) 0.6583(3) 0.0531(14) Uani 1 1 d . . . . .
O13 O 0.6608(2) 0.8616(3) 0.9068(3) 0.0278(12) Uani 1 1 d . . . . .
C9 C 0.3260(5) 1.1540(4) 0.6008(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.3174 1.2058 0.5983 0.048 Uiso 1 1 calc R . . . .
O9 O 0.8341(2) 0.8876(3) 0.8400(3) 0.0297(12) Uani 1 1 d . . . . .
F19 F 0.7317(2) 1.0442(3) 1.0965(3) 0.0393(11) Uani 1 1 d . . . . .
F35 F 0.7264(3) 0.9521(3) 0.5672(3) 0.0568(15) Uani 1 1 d . . . . .
O1 O 0.3527(3) 0.8785(3) 0.6258(3) 0.0344(14) Uani 1 1 d . . . . .
C43 C 0.6278(4) 1.0201(4) 0.8962(4) 0.0247(17) Uani 1 1 d . . . . .
C5 C 0.4360(4) 0.8226(5) 0.5429(5) 0.037(2) Uani 1 1 d . . . . .
H5A H 0.3977 0.7950 0.5374 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.4676 0.7884 0.5369 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.4282 0.8615 0.5048 0.056 Uiso 1 1 calc GR . . . .
N1 N 0.4054(3) 0.9092(3) 0.6246(3) 0.0243(14) Uani 1 1 d . . . . .
C30 C 0.9314(4) 0.8115(5) 0.7973(5) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.8975 0.7781 0.7976 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.9682 0.7821 0.7997 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.9194 0.8410 0.7514 0.053 Uiso 1 1 calc GR . . . .
F12 F 0.0715(2) 0.7893(3) 0.6934(3) 0.0487(13) Uani 1 1 d . . . . .
O16 O 0.7135(2) 0.9591(3) 0.7489(3) 0.0276(12) Uani 1 1 d . . . . .
F6 F 0.3473(3) 0.6721(2) 0.7512(3) 0.0446(13) Uani 1 1 d . . . . .
O3 O 0.3160(2) 0.9589(3) 0.7484(3) 0.0254(12) Uani 1 1 d . . . . .
F2 F 0.4401(2) 0.9610(3) 0.9177(3) 0.0420(12) Uani 1 1 d . . . . .
F7 F 0.1560(3) 1.1555(3) 0.6325(4) 0.0695(19) Uani 1 1 d . . . . .
O11 O 0.7672(2) 0.9675(3) 0.9945(3) 0.0294(12) Uani 1 1 d . . . . .
C26 C 0.9050(3) 0.9876(4) 0.8698(4) 0.0252(17) Uani 1 1 d . . . . .
F25 F 0.6113(2) 0.7712(2) 0.9892(3) 0.0371(11) Uani 1 1 d . . . . .
C4CA C 0.8623(4) 1.0496(4) 0.8669(4) 0.0256(17) Uani 1 1 d . . . . .
C29 C 0.9527(4) 0.8187(4) 0.9379(5) 0.034(2) Uani 1 1 d . . . . .
H29A H 0.9622 0.8526 0.9804 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.9862 0.7824 0.9453 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.9140 0.7925 0.9332 0.051 Uiso 1 1 calc GR . . . .
O7 O 0.1871(2) 0.9522(3) 0.5147(3) 0.0290(12) Uani 1 1 d . . . . .
F18 F 0.1880(3) 0.7105(3) 0.3751(3) 0.0505(14) Uani 1 1 d . . . . .
F22 F 0.8490(4) 0.7285(4) 1.1334(4) 0.055(2) Uani 0.657(6) 1 d D U P A 1
C17 C 0.1394(4) 1.0244(4) 0.6446(4) 0.0278(18) Uani 1 1 d . . . . .
C34 C 0.8151(4) 1.1600(4) 0.8547(5) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.8055 1.2115 0.8487 0.039 Uiso 1 1 calc R . . . .
O12 O 0.7953(3) 0.8218(3) 0.9595(3) 0.0317(13) Uani 1 1 d . . . . .
F21 F 0.8326(2) 1.0413(3) 1.1430(3) 0.0465(13) Uani 1 1 d . . . . .
O8 O 0.2408(2) 0.8097(3) 0.5460(3) 0.0286(12) Uani 1 1 d . . . . .
F30 F 0.5585(2) 1.1107(3) 0.8223(3) 0.0498(14) Uani 1 1 d . . . . .
F36 F 0.6747(3) 1.0333(3) 0.6101(3) 0.0498(14) Uani 1 1 d . . . . .
F1 F 0.3717(2) 1.0472(2) 0.8704(3) 0.0440(13) Uani 1 1 d . . . . .
F3 F 0.4394(3) 1.0171(3) 0.8152(3) 0.0606(16) Uani 1 1 d . . . . .
F27 F 0.5453(2) 0.8567(2) 0.9964(3) 0.0452(13) Uani 1 1 d . . . . .
F31 F 0.7213(3) 0.6666(3) 0.7503(3) 0.0650(18) Uani 1 1 d . . . . .
N4 N 0.2849(3) 1.0971(3) 0.6018(4) 0.0317(16) Uani 1 1 d . . . . .
H4 H 0.2462 1.1044 0.5991 0.038 Uiso 1 1 calc R . . . .
F26 F 0.5351(2) 0.7997(3) 0.8906(3) 0.0475(13) Uani 1 1 d . . . . .
C24 C 0.2103(4) 0.7993(4) 0.4775(4) 0.0270(18) Uani 1 1 d . . . . .
F17 F 0.2832(2) 0.7171(3) 0.4488(3) 0.0462(13) Uani 1 1 d . . . . .
F14 F 0.1251(2) 1.0403(3) 0.3954(3) 0.0524(14) Uani 1 1 d . . . . .
C2 C 0.4587(4) 0.8586(4) 0.6210(4) 0.0267(17) Uani 1 1 d . . . . .
F10 F 0.0010(2) 0.8637(3) 0.6246(4) 0.0622(17) Uani 1 1 d . . . . .
F33 F 0.6972(3) 0.7001(3) 0.6346(3) 0.0484(13) Uani 1 1 d . . . . .
F11 F 0.0510(2) 0.7871(3) 0.5729(3) 0.0528(14) Uani 1 1 d . . . . .
C28 C 0.9995(4) 0.9239(4) 0.8725(4) 0.0281(18) Uani 1 1 d . . . . .
N8 N 0.7762(3) 1.1041(3) 0.8624(3) 0.0247(14) Uani 1 1 d . . . . .
H8 H 0.7382 1.1116 0.8626 0.030 Uiso 1 1 calc R . . . .
N3 N 0.3119(3) 1.0283(3) 0.6076(4) 0.0277(15) Uani 1 1 d . . . . .
F4 F 0.3815(3) 0.7060(3) 0.8687(3) 0.0638(17) Uani 1 1 d . . . . .
N2 N 0.4753(3) 0.9903(4) 0.6133(4) 0.0363(17) Uani 1 1 d . . . . .
C44 C 0.6001(4) 1.1009(4) 0.8906(5) 0.037(2) Uani 1 1 d . . . . .
F5 F 0.2831(3) 0.6890(3) 0.8142(3) 0.0536(15) Uani 1 1 d . . . . .
F29 F 0.5706(3) 1.1143(3) 0.9412(4) 0.0696(19) Uani 1 1 d . . . . .
C36 C 0.7841(3) 0.9406(4) 1.0599(4) 0.0269(17) Uani 1 1 d . . . . .
C3 C 0.5127(4) 0.9189(4) 0.6334(5) 0.0315(19) Uani 1 1 d . . . . .
O2 O 0.5005(3) 1.0530(3) 0.6039(4) 0.0485(16) Uani 1 1 d . . . . .
C27 C 0.9459(3) 0.8642(4) 0.8652(4) 0.0268(17) Uani 1 1 d . . . . .
C33 C 0.8711(4) 1.1272(4) 0.8573(4) 0.0307(19) Uani 1 1 d . . . . .
H33 H 0.9071 1.1511 0.8536 0.037 Uiso 1 1 calc R . . . .
O10 O 0.9987(3) 1.0574(3) 0.9064(4) 0.0545(18) Uani 1 1 d . . . . .
C22 C 0.1582(4) 0.9212(4) 0.4533(4) 0.0306(19) Uani 1 1 d . . . . .
C46 C 0.7073(3) 0.7984(4) 0.7263(4) 0.0242(17) Uani 1 1 d . . . . .
F32 F 0.6290(3) 0.7060(3) 0.6926(4) 0.074(2) Uani 1 1 d . . . . .
F8 F 0.0614(3) 1.1195(3) 0.5981(4) 0.0693(19) Uani 1 1 d . . . . .
N6 N 0.9686(3) 0.9953(4) 0.8876(4) 0.0363(17) Uani 1 1 d . . . . .
F15 F 0.0857(3) 0.9438(3) 0.3302(3) 0.089(2) Uani 1 1 d . . . . .
C14 C 0.3263(4) 0.7992(4) 0.7778(4) 0.0249(17) Uani 1 1 d . . . . .
C1 C 0.4150(3) 0.9821(4) 0.6146(4) 0.0234(16) Uani 1 1 d . . . . .
C8 C 0.3705(4) 1.0422(4) 0.6078(4) 0.0263(17) Uani 1 1 d . . . . .
C11 C 0.4026(4) 0.9894(4) 0.8532(4) 0.0304(19) Uani 1 1 d . . . . .
C12 C 0.3566(4) 0.9310(4) 0.8036(4) 0.0274(17) Uani 1 1 d . . . . .
C42 C 0.5999(4) 0.9637(4) 0.9287(4) 0.0288(18) Uani 1 1 d . . . . .
H42 H 0.5695 0.9774 0.9509 0.035 Uiso 1 1 calc R . . . .
C18 C 0.0938(4) 0.9685(4) 0.6368(5) 0.0314(19) Uani 1 1 d . . . . .
H18 H 0.0524 0.9824 0.6311 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5769(4) 0.8287(4) 0.9523(4) 0.0265(18) Uani 1 1 d . . . . .
F13 F 0.0586(3) 0.9728(4) 0.4269(4) 0.096(3) Uani 1 1 d . . . . .
C41 C 0.6169(4) 0.8881(4) 0.9284(4) 0.0257(17) Uani 1 1 d . . . . .
F9 F 0.1124(4) 1.1237(3) 0.7144(4) 0.094(3) Uani 1 1 d . . . . .
C35 C 0.7807(4) 0.9976(4) 1.1212(4) 0.0312(18) Uani 1 1 d . . . . .
C10 C 0.3806(4) 1.1215(4) 0.6042(5) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.4176 1.1457 0.6042 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3658(4) 0.8542(4) 0.8225(4) 0.0294(18) Uani 1 1 d . . . . .
H13 H 0.3986 0.8397 0.8652 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3359(5) 0.7162(4) 0.8038(5) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.1682(4) 0.8483(4) 0.4303(5) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.1457 0.8324 0.3815 0.043 Uiso 1 1 calc R . . . .
C48 C 0.7167(3) 0.9281(4) 0.6896(4) 0.0260(17) Uani 1 1 d . . . . .
C31 C 1.0592(4) 0.9105(5) 0.9384(5) 0.044(2) Uani 1 1 d . . . . .
H31A H 1.0485 0.9033 0.9842 0.067 Uiso 1 1 calc GR . . . .
H31B H 1.0865 0.9537 0.9440 0.067 Uiso 1 1 calc GR . . . .
H31C H 1.0803 0.8660 0.9286 0.067 Uiso 1 1 calc GR . . . .
C32 C 1.0150(4) 0.9381(5) 0.7996(4) 0.035(2) Uani 1 1 d . . . . .
H32A H 1.0375 0.8952 0.7890 0.053 Uiso 1 1 calc GR . . . .
H32B H 1.0407 0.9828 0.8052 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.9767 0.9451 0.7585 0.053 Uiso 1 1 calc GR . . . .
C47 C 0.7141(4) 0.8510(4) 0.6741(4) 0.0306(18) Uani 1 1 d . . . . .
H47 H 0.7170 0.8343 0.6277 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5525(4) 0.9080(5) 0.5802(5) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.5774 0.8627 0.5942 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.5798 0.9510 0.5842 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.5252 0.9035 0.5289 0.069 Uiso 1 1 calc GR . . . .
C38 C 0.8117(4) 0.8151(4) 1.0285(5) 0.0301(19) Uani 1 1 d . . . . .
C4 C 0.4697(4) 0.7983(4) 0.6826(5) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.4326 0.7676 0.6735 0.055 Uiso 1 1 calc GR . . . .
H4B H 0.4788 0.8225 0.7313 0.055 Uiso 1 1 calc GR . . . .
H4C H 0.5047 0.7669 0.6820 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.8078(4) 0.8688(4) 1.0825(4) 0.0325(19) Uani 1 1 d . . . . .
H37 H 0.8212 0.8561 1.1337 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5535(4) 0.9277(5) 0.7142(5) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.5273 0.9325 0.7464 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.5791 0.9723 0.7189 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.5801 0.8838 0.7291 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.1170(4) 1.1070(4) 0.6471(5) 0.034(2) Uani 1 1 d . . . . .
C39 C 0.8398(3) 0.7391(4) 1.0593(4) 0.037(2) Uani 1 1 d D . . . .
C20 C 0.0572(4) 0.8338(5) 0.6319(6) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.2232(4) 0.7217(4) 0.4464(5) 0.038(2) Uani 1 1 d . . . . .
C49 C 0.7233(4) 0.9858(5) 0.6292(5) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.1069(5) 0.9699(5) 0.4003(6) 0.050(3) Uani 1 1 d . . . . .
F24 F 0.8910(3) 0.7229(5) 1.0455(5) 0.065(2) Uani 0.657(6) 1 d D U P A 1
C45 C 0.6883(4) 0.7174(4) 0.7003(5) 0.038(2) Uani 1 1 d . . . . .
F24A F 0.8406(7) 0.6880(7) 1.0068(7) 0.065(2) Uani 0.343(6) 1 d D U P A 2
F22A F 0.9030(5) 0.7503(8) 1.0968(7) 0.055(2) Uani 0.343(6) 1 d D U P A 2
F23A F 0.8191(6) 0.7046(8) 1.1090(7) 0.059(2) Uani 0.343(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.347(5) . ?
Dy1 O6 2.341(5) . ?
Dy1 O5 2.368(5) . ?
Dy1 O1 2.283(5) . ?
Dy1 O3 2.316(5) . ?
Dy1 O7 2.342(5) . ?
Dy1 O8 2.354(5) . ?
Dy1 N3 2.516(6) . ?
Dy2 O15 2.330(5) . ?
Dy2 N7 2.499(6) . ?
Dy2 O14 2.349(5) . ?
Dy2 O13 2.350(5) . ?
Dy2 O9 2.324(5) . ?
Dy2 O16 2.315(5) . ?
Dy2 O11 2.333(5) . ?
Dy2 O12 2.337(5) . ?
O4 C14 1.247(8) . ?
O15 C46 1.253(8) . ?
N5 O9 1.289(8) . ?
N5 C26 1.319(9) . ?
N5 C27 1.503(9) . ?
N7 C4CA 1.349(9) . ?
N7 N8 1.342(8) . ?
O6 C19 1.241(9) . ?
C19 C18 1.382(10) . ?
C19 C20 1.537(11) . ?
F23 C39 1.372(7) . ?
F28 C44 1.325(10) . ?
F20 C35 1.329(9) . ?
F16 C25 1.327(9) . ?
O5 C17 1.240(9) . ?
O14 C43 1.246(9) . ?
F34 C49 1.317(10) . ?
O13 C41 1.260(9) . ?
C9 H9 0.9300 . ?
C9 N4 1.361(11) . ?
C9 C10 1.331(12) . ?
F19 C35 1.330(9) . ?
F35 C49 1.314(9) . ?
O1 N1 1.301(8) . ?
C43 C44 1.539(10) . ?
C43 C42 1.404(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C2 1.517(10) . ?
N1 C2 1.506(10) . ?
N1 C1 1.324(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C27 1.516(10) . ?
F12 C20 1.338(11) . ?
O16 C48 1.250(9) . ?
F6 C15 1.333(9) . ?
O3 C12 1.238(9) . ?
F2 C11 1.326(8) . ?
F7 C16 1.307(10) . ?
O11 C36 1.247(9) . ?
C26 C4CA 1.441(10) . ?
C26 N6 1.359(9) . ?
F25 C40 1.325(8) . ?
C4CA C33 1.399(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C27 1.533(11) . ?
O7 C22 1.246(9) . ?
F18 C25 1.325(9) . ?
F22 C39 1.337(7) . ?
C17 C18 1.390(11) . ?
C17 C16 1.542(10) . ?
C34 H34 0.9300 . ?
C34 N8 1.350(10) . ?
C34 C33 1.364(11) . ?
O12 C38 1.222(9) . ?
F21 C35 1.344(9) . ?
O8 C24 1.254(9) . ?
F30 C44 1.328(10) . ?
F36 C49 1.327(10) . ?
F1 C11 1.323(9) . ?
F3 C11 1.331(9) . ?
F27 C40 1.330(9) . ?
F31 C45 1.332(9) . ?
N4 H4 0.8600 . ?
N4 N3 1.342(8) . ?
F26 C40 1.332(9) . ?
C24 C23 1.371(11) . ?
C24 C25 1.544(10) . ?
F17 C25 1.330(10) . ?
F14 C21 1.316(10) . ?
C2 C3 1.568(10) . ?
C2 C4 1.523(11) . ?
F10 C20 1.330(9) . ?
F33 C45 1.329(9) . ?
F11 C20 1.341(10) . ?
C28 C27 1.566(11) . ?
C28 N6 1.502(9) . ?
C28 C31 1.520(11) . ?
C28 C32 1.519(10) . ?
N8 H8 0.8600 . ?
N3 C8 1.331(10) . ?
F4 C15 1.324(9) . ?
N2 C3 1.489(10) . ?
N2 O2 1.275(8) . ?
N2 C1 1.363(9) . ?
C44 F29 1.327(9) . ?
F5 C15 1.341(10) . ?
C36 C35 1.535(11) . ?
C36 C37 1.385(10) . ?
C3 C6 1.533(12) . ?
C3 C7 1.499(11) . ?
C33 H33 0.9300 . ?
O10 N6 1.274(8) . ?
C22 C23 1.393(11) . ?
C22 C21 1.520(11) . ?
C46 C47 1.382(10) . ?
C46 C45 1.522(10) . ?
F32 C45 1.303(10) . ?
F8 C16 1.309(9) . ?
F15 C21 1.319(11) . ?
C14 C13 1.396(11) . ?
C14 C15 1.533(10) . ?
C1 C8 1.430(10) . ?
C8 C10 1.418(10) . ?
C11 C12 1.540(10) . ?
C12 C13 1.394(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.383(10) . ?
C18 H18 0.9300 . ?
C40 C41 1.528(11) . ?
F13 C21 1.320(11) . ?
F9 C16 1.317(10) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C48 C47 1.385(10) . ?
C48 C49 1.552(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C47 H47 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C38 C37 1.398(11) . ?
C38 C39 1.512(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C37 H37 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C39 F24 1.281(7) . ?
C39 F24A 1.331(9) . ?
C39 F22A 1.379(9) . ?
C39 F23A 1.302(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O5 123.36(17) . . ?
O4 Dy1 O8 79.19(17) . . ?
O4 Dy1 N3 134.43(19) . . ?
O6 Dy1 O4 74.24(17) . . ?
O6 Dy1 O5 73.09(17) . . ?
O6 Dy1 O7 80.78(18) . . ?
O6 Dy1 O8 80.48(18) . . ?
O6 Dy1 N3 145.69(18) . . ?
O5 Dy1 N3 74.20(19) . . ?
O1 Dy1 O4 76.66(18) . . ?
O1 Dy1 O6 143.56(17) . . ?
O1 Dy1 O5 142.72(17) . . ?
O1 Dy1 O3 81.55(19) . . ?
O1 Dy1 O7 112.92(19) . . ?
O1 Dy1 O8 72.88(19) . . ?
O1 Dy1 N3 70.48(19) . . ?
O3 Dy1 O4 72.28(16) . . ?
O3 Dy1 O6 109.42(18) . . ?
O3 Dy1 O5 76.76(17) . . ?
O3 Dy1 O7 141.13(17) . . ?
O3 Dy1 O8 145.31(17) . . ?
O3 Dy1 N3 72.42(19) . . ?
O7 Dy1 O4 144.55(17) . . ?
O7 Dy1 O5 70.54(17) . . ?
O7 Dy1 O8 72.11(17) . . ?
O7 Dy1 N3 78.83(19) . . ?
O8 Dy1 O5 136.91(17) . . ?
O8 Dy1 N3 118.31(19) . . ?
O15 Dy2 N7 135.97(19) . . ?
O15 Dy2 O14 118.54(17) . . ?
O15 Dy2 O13 74.11(17) . . ?
O15 Dy2 O11 147.76(17) . . ?
O15 Dy2 O12 81.70(18) . . ?
O14 Dy2 N7 75.66(19) . . ?
O14 Dy2 O13 72.88(17) . . ?
O13 Dy2 N7 145.10(19) . . ?
O9 Dy2 O15 77.87(17) . . ?
O9 Dy2 N7 70.53(18) . . ?
O9 Dy2 O14 142.31(17) . . ?
O9 Dy2 O13 143.69(17) . . ?
O9 Dy2 O11 113.03(18) . . ?
O9 Dy2 O12 75.85(19) . . ?
O16 Dy2 O15 72.64(17) . . ?
O16 Dy2 N7 72.20(18) . . ?
O16 Dy2 O14 74.45(17) . . ?
O16 Dy2 O13 112.57(18) . . ?
O16 Dy2 O9 79.73(18) . . ?
O16 Dy2 O11 137.66(17) . . ?
O16 Dy2 O12 147.67(18) . . ?
O11 Dy2 N7 74.77(19) . . ?
O11 Dy2 O14 72.27(17) . . ?
O11 Dy2 O13 81.56(18) . . ?
O11 Dy2 O12 72.56(17) . . ?
O12 Dy2 N7 117.75(19) . . ?
O12 Dy2 O14 136.66(18) . . ?
O12 Dy2 O13 77.64(19) . . ?
C14 O4 Dy1 133.5(5) . . ?
C46 O15 Dy2 132.7(5) . . ?
O9 N5 C26 125.3(6) . . ?
O9 N5 C27 120.7(6) . . ?
C26 N5 C27 113.9(6) . . ?
C4CA N7 Dy2 133.1(5) . . ?
N8 N7 Dy2 122.1(5) . . ?
N8 N7 C4CA 104.4(6) . . ?
C19 O6 Dy1 133.2(5) . . ?
O6 C19 C18 129.0(7) . . ?
O6 C19 C20 113.2(7) . . ?
C18 C19 C20 117.7(7) . . ?
C17 O5 Dy1 132.5(5) . . ?
C43 O14 Dy2 132.8(4) . . ?
C41 O13 Dy2 134.2(5) . . ?
N4 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
C10 C9 N4 107.1(7) . . ?
N5 O9 Dy2 135.4(4) . . ?
N1 O1 Dy1 140.4(4) . . ?
O14 C43 C44 114.3(7) . . ?
O14 C43 C42 128.2(7) . . ?
C42 C43 C44 117.4(7) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
O1 N1 C2 119.1(5) . . ?
O1 N1 C1 126.4(6) . . ?
C1 N1 C2 113.7(6) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C48 O16 Dy2 130.6(5) . . ?
C12 O3 Dy1 133.8(5) . . ?
C36 O11 Dy2 134.5(5) . . ?
N5 C26 C4CA 126.8(7) . . ?
N5 C26 N6 108.9(6) . . ?
N6 C26 C4CA 124.3(7) . . ?
N7 C4CA C26 120.0(6) . . ?
N7 C4CA C33 111.2(7) . . ?
C33 C4CA C26 128.8(7) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C22 O7 Dy1 135.7(5) . . ?
O5 C17 C18 128.7(7) . . ?
O5 C17 C16 115.5(7) . . ?
C18 C17 C16 115.9(7) . . ?
N8 C34 H34 126.2 . . ?
N8 C34 C33 107.6(6) . . ?
C33 C34 H34 126.2 . . ?
C38 O12 Dy2 135.2(5) . . ?
C24 O8 Dy1 135.5(5) . . ?
C9 N4 H4 123.9 . . ?
N3 N4 C9 112.2(7) . . ?
N3 N4 H4 123.9 . . ?
O8 C24 C23 127.1(7) . . ?
O8 C24 C25 113.7(7) . . ?
C23 C24 C25 119.2(7) . . ?
C5 C2 C3 115.9(7) . . ?
C5 C2 C4 110.7(6) . . ?
N1 C2 C5 104.8(6) . . ?
N1 C2 C3 100.1(6) . . ?
N1 C2 C4 108.8(6) . . ?
C4 C2 C3 115.2(6) . . ?
N6 C28 C27 101.2(6) . . ?
N6 C28 C31 108.6(7) . . ?
N6 C28 C32 105.9(6) . . ?
C31 C28 C27 114.9(6) . . ?
C32 C28 C27 114.5(7) . . ?
C32 C28 C31 110.7(7) . . ?
N7 N8 C34 112.1(7) . . ?
N7 N8 H8 123.9 . . ?
C34 N8 H8 123.9 . . ?
N4 N3 Dy1 120.8(5) . . ?
C8 N3 Dy1 134.1(5) . . ?
C8 N3 N4 104.5(6) . . ?
O2 N2 C3 121.9(7) . . ?
O2 N2 C1 125.0(7) . . ?
C1 N2 C3 112.8(6) . . ?
F28 C44 C43 111.5(7) . . ?
F28 C44 F30 107.0(7) . . ?
F28 C44 F29 108.2(7) . . ?
F30 C44 C43 109.4(6) . . ?
F30 C44 F29 107.2(7) . . ?
F29 C44 C43 113.2(7) . . ?
O11 C36 C35 113.8(6) . . ?
O11 C36 C37 127.7(7) . . ?
C37 C36 C35 118.4(7) . . ?
N2 C3 C2 100.9(6) . . ?
N2 C3 C6 109.7(7) . . ?
N2 C3 C7 106.4(6) . . ?
C6 C3 C2 113.2(7) . . ?
C7 C3 C2 114.5(7) . . ?
C7 C3 C6 111.3(7) . . ?
N5 C27 C30 108.6(6) . . ?
N5 C27 C29 105.2(6) . . ?
N5 C27 C28 101.1(6) . . ?
C30 C27 C29 110.4(7) . . ?
C30 C27 C28 116.1(7) . . ?
C29 C27 C28 114.3(6) . . ?
C4CA C33 H33 127.7 . . ?
C34 C33 C4CA 104.7(7) . . ?
C34 C33 H33 127.7 . . ?
O7 C22 C23 126.7(7) . . ?
O7 C22 C21 114.5(7) . . ?
C23 C22 C21 118.8(8) . . ?
O15 C46 C47 126.9(7) . . ?
O15 C46 C45 114.0(6) . . ?
C47 C46 C45 119.1(7) . . ?
C26 N6 C28 112.2(6) . . ?
O10 N6 C26 125.1(7) . . ?
O10 N6 C28 122.3(7) . . ?
O4 C14 C13 127.3(7) . . ?
O4 C14 C15 114.3(7) . . ?
C13 C14 C15 118.3(7) . . ?
N1 C1 N2 108.0(6) . . ?
N1 C1 C8 126.2(7) . . ?
N2 C1 C8 125.8(7) . . ?
N3 C8 C1 121.3(6) . . ?
N3 C8 C10 110.6(7) . . ?
C10 C8 C1 128.0(7) . . ?
F2 C11 F3 107.1(7) . . ?
F2 C11 C12 113.8(6) . . ?
F1 C11 F2 107.6(6) . . ?
F1 C11 F3 107.5(6) . . ?
F1 C11 C12 111.0(7) . . ?
F3 C11 C12 109.6(6) . . ?
O3 C12 C11 114.1(7) . . ?
O3 C12 C13 127.3(7) . . ?
C13 C12 C11 118.5(7) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
F25 C40 F27 107.4(6) . . ?
F25 C40 F26 106.8(6) . . ?
F25 C40 C41 112.0(6) . . ?
F27 C40 F26 107.9(6) . . ?
F27 C40 C41 113.2(6) . . ?
F26 C40 C41 109.2(6) . . ?
O13 C41 C42 126.7(7) . . ?
O13 C41 C40 115.0(6) . . ?
C42 C41 C40 118.2(7) . . ?
F20 C35 F19 107.7(6) . . ?
F20 C35 F21 106.7(6) . . ?
F20 C35 C36 112.3(6) . . ?
F19 C35 F21 106.8(6) . . ?
F19 C35 C36 111.9(6) . . ?
F21 C35 C36 111.1(6) . . ?
C9 C10 C8 105.6(7) . . ?
C9 C10 H10 127.2 . . ?
C8 C10 H10 127.2 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(7) . . ?
C12 C13 H13 119.8 . . ?
F6 C15 F5 106.0(7) . . ?
F6 C15 C14 111.4(6) . . ?
F4 C15 F6 108.6(7) . . ?
F4 C15 F5 106.4(7) . . ?
F4 C15 C14 114.0(7) . . ?
F5 C15 C14 109.9(7) . . ?
C24 C23 C22 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O16 C48 C47 126.9(7) . . ?
O16 C48 C49 113.2(6) . . ?
C47 C48 C49 119.9(7) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C47 C48 121.1(7) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O12 C38 C37 128.2(7) . . ?
O12 C38 C39 115.8(7) . . ?
C37 C38 C39 116.0(7) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C36 C37 C38 120.3(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F7 C16 C17 111.4(7) . . ?
F7 C16 F9 107.8(8) . . ?
F8 C16 F7 107.2(7) . . ?
F8 C16 C17 112.6(7) . . ?
F8 C16 F9 106.4(8) . . ?
F9 C16 C17 111.2(7) . . ?
F23 C39 C38 108.6(6) . . ?
F22 C39 F23 103.2(5) . . ?
F22 C39 C38 115.1(6) . . ?
F24 C39 F23 106.3(5) . . ?
F24 C39 F22 108.4(5) . . ?
F24 C39 C38 114.3(7) . . ?
F24A C39 C38 114.9(8) . . ?
F24A C39 F22A 102.6(6) . . ?
F22A C39 C38 107.6(8) . . ?
F23A C39 C38 118.9(9) . . ?
F23A C39 F24A 106.9(7) . . ?
F23A C39 F22A 104.1(7) . . ?
F12 C20 C19 111.3(7) . . ?
F12 C20 F11 105.8(7) . . ?
F10 C20 C19 114.5(7) . . ?
F10 C20 F12 106.4(8) . . ?
F10 C20 F11 107.8(7) . . ?
F11 C20 C19 110.5(7) . . ?
F16 C25 C24 110.8(7) . . ?
F16 C25 F17 107.9(7) . . ?
F18 C25 F16 107.8(6) . . ?
F18 C25 C24 112.5(7) . . ?
F18 C25 F17 107.5(7) . . ?
F17 C25 C24 110.2(6) . . ?
F34 C49 F36 107.3(7) . . ?
F34 C49 C48 109.2(7) . . ?
F35 C49 F34 109.2(7) . . ?
F35 C49 F36 108.2(7) . . ?
F35 C49 C48 112.3(7) . . ?
F36 C49 C48 110.5(7) . . ?
F14 C21 C22 112.9(8) . . ?
F14 C21 F15 106.5(8) . . ?
F14 C21 F13 107.2(8) . . ?
F15 C21 C22 114.0(8) . . ?
F15 C21 F13 107.3(8) . . ?
F13 C21 C22 108.5(8) . . ?
F31 C45 C46 111.7(7) . . ?
F33 C45 F31 106.0(7) . . ?
F33 C45 C46 113.5(7) . . ?
F32 C45 F31 107.2(8) . . ?
F32 C45 F33 107.6(7) . . ?
F32 C45 C46 110.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O4 C14 C13 10.3(12) . . . . ?
Dy1 O4 C14 C15 -166.9(5) . . . . ?
Dy1 O6 C19 C18 -11.6(13) . . . . ?
Dy1 O6 C19 C20 168.2(5) . . . . ?
Dy1 O5 C17 C18 12.8(12) . . . . ?
Dy1 O5 C17 C16 -168.2(5) . . . . ?
Dy1 O1 N1 C2 179.2(5) . . . . ?
Dy1 O1 N1 C1 -11.8(12) . . . . ?
Dy1 O3 C12 C11 155.6(5) . . . . ?
Dy1 O3 C12 C13 -21.6(12) . . . . ?
Dy1 O7 C22 C23 -13.5(13) . . . . ?
Dy1 O7 C22 C21 166.0(6) . . . . ?
Dy1 O8 C24 C23 -6.7(13) . . . . ?
Dy1 O8 C24 C25 173.7(5) . . . . ?
Dy1 N3 C8 C1 8.2(11) . . . . ?
Dy1 N3 C8 C10 -169.0(5) . . . . ?
Dy2 O15 C46 C47 -8.1(12) . . . . ?
Dy2 O15 C46 C45 175.5(5) . . . . ?
Dy2 N7 C4CA C26 -3.8(11) . . . . ?
Dy2 N7 C4CA C33 173.2(5) . . . . ?
Dy2 N7 N8 C34 -174.1(5) . . . . ?
Dy2 O14 C43 C44 168.3(5) . . . . ?
Dy2 O14 C43 C42 -14.9(12) . . . . ?
Dy2 O13 C41 C42 9.9(12) . . . . ?
Dy2 O13 C41 C40 -173.7(5) . . . . ?
Dy2 O16 C48 C47 30.0(11) . . . . ?
Dy2 O16 C48 C49 -150.9(5) . . . . ?
Dy2 O11 C36 C35 -168.7(5) . . . . ?
Dy2 O11 C36 C37 14.9(12) . . . . ?
Dy2 O12 C38 C37 -4.4(14) . . . . ?
Dy2 O12 C38 C39 175.6(5) . . . . ?
O4 C14 C13 C12 6.5(13) . . . . ?
O4 C14 C15 F6 55.4(10) . . . . ?
O4 C14 C15 F4 178.8(7) . . . . ?
O4 C14 C15 F5 -61.8(9) . . . . ?
O15 C46 C47 C48 -11.4(12) . . . . ?
O15 C46 C45 F31 -45.8(10) . . . . ?
O15 C46 C45 F33 -165.6(7) . . . . ?
O15 C46 C45 F32 73.4(9) . . . . ?
N5 C26 C4CA N7 18.4(12) . . . . ?
N5 C26 C4CA C33 -158.0(8) . . . . ?
N5 C26 N6 C28 10.3(9) . . . . ?
N5 C26 N6 O10 -177.5(7) . . . . ?
N7 C4CA C33 C34 0.2(9) . . . . ?
O6 C19 C18 C17 -2.7(13) . . . . ?
O6 C19 C20 F12 61.3(9) . . . . ?
O6 C19 C20 F10 -177.9(7) . . . . ?
O6 C19 C20 F11 -55.9(9) . . . . ?
O5 C17 C18 C19 1.9(13) . . . . ?
O5 C17 C16 F7 19.4(10) . . . . ?
O5 C17 C16 F8 139.9(8) . . . . ?
O5 C17 C16 F9 -100.9(9) . . . . ?
O14 C43 C44 F28 -36.3(10) . . . . ?
O14 C43 C44 F30 81.9(9) . . . . ?
O14 C43 C44 F29 -158.6(7) . . . . ?
O14 C43 C42 C41 -4.1(13) . . . . ?
C9 N4 N3 Dy1 170.3(5) . . . . ?
C9 N4 N3 C8 -2.0(8) . . . . ?
O9 N5 C26 C4CA -2.3(12) . . . . ?
O9 N5 C26 N6 177.7(7) . . . . ?
O9 N5 C27 C30 49.7(9) . . . . ?
O9 N5 C27 C29 -68.5(8) . . . . ?
O9 N5 C27 C28 172.3(6) . . . . ?
O1 N1 C2 C5 67.9(8) . . . . ?
O1 N1 C2 C3 -171.7(6) . . . . ?
O1 N1 C2 C4 -50.5(8) . . . . ?
O1 N1 C1 N2 -177.0(7) . . . . ?
O1 N1 C1 C8 4.1(12) . . . . ?
C43 C42 C41 O13 6.7(12) . . . . ?
C43 C42 C41 C40 -169.6(7) . . . . ?
C5 C2 C3 N2 92.4(8) . . . . ?
C5 C2 C3 C6 -24.8(10) . . . . ?
C5 C2 C3 C7 -153.8(7) . . . . ?
N1 C2 C3 N2 -19.7(7) . . . . ?
N1 C2 C3 C6 -136.8(6) . . . . ?
N1 C2 C3 C7 94.1(8) . . . . ?
N1 C1 C8 N3 -3.2(12) . . . . ?
N1 C1 C8 C10 173.5(7) . . . . ?
O16 C48 C47 C46 0.1(13) . . . . ?
O16 C48 C49 F34 58.9(9) . . . . ?
O16 C48 C49 F35 -179.8(7) . . . . ?
O16 C48 C49 F36 -58.9(9) . . . . ?
O3 C12 C13 C14 -1.1(12) . . . . ?
F2 C11 C12 O3 171.0(7) . . . . ?
F2 C11 C12 C13 -11.6(10) . . . . ?
O11 C36 C35 F20 157.3(6) . . . . ?
O11 C36 C35 F19 36.1(9) . . . . ?
O11 C36 C35 F21 -83.3(8) . . . . ?
O11 C36 C37 C38 -3.8(13) . . . . ?
C26 N5 O9 Dy2 -32.7(10) . . . . ?
C26 N5 C27 C30 -133.4(7) . . . . ?
C26 N5 C27 C29 108.4(7) . . . . ?
C26 N5 C27 C28 -10.7(8) . . . . ?
C26 C4CA C33 C34 176.9(8) . . . . ?
F25 C40 C41 O13 38.1(9) . . . . ?
F25 C40 C41 C42 -145.1(7) . . . . ?
C4CA N7 N8 C34 0.4(8) . . . . ?
C4CA C26 N6 C28 -169.7(7) . . . . ?
C4CA C26 N6 O10 2.6(13) . . . . ?
O7 C22 C23 C24 4.6(14) . . . . ?
O7 C22 C21 F14 44.8(11) . . . . ?
O7 C22 C21 F15 166.6(8) . . . . ?
O7 C22 C21 F13 -73.9(10) . . . . ?
O12 C38 C37 C36 -1.4(14) . . . . ?
O12 C38 C39 F23 -55.6(9) . . . . ?
O12 C38 C39 F22 -170.7(7) . . . . ?
O12 C38 C39 F24 62.9(9) . . . . ?
O12 C38 C39 F24A -2.6(11) . . . . ?
O12 C38 C39 F22A 110.9(9) . . . . ?
O12 C38 C39 F23A -131.2(9) . . . . ?
O8 C24 C23 C22 5.4(14) . . . . ?
O8 C24 C25 F16 56.1(9) . . . . ?
O8 C24 C25 F18 176.8(7) . . . . ?
O8 C24 C25 F17 -63.2(9) . . . . ?
F1 C11 C12 O3 49.4(9) . . . . ?
F1 C11 C12 C13 -133.1(7) . . . . ?
F3 C11 C12 O3 -69.2(9) . . . . ?
F3 C11 C12 C13 108.3(8) . . . . ?
F27 C40 C41 O13 159.8(6) . . . . ?
F27 C40 C41 C42 -23.5(10) . . . . ?
N4 C9 C10 C8 -0.4(9) . . . . ?
N4 N3 C8 C1 178.9(7) . . . . ?
N4 N3 C8 C10 1.7(8) . . . . ?
F26 C40 C41 O13 -80.0(8) . . . . ?
F26 C40 C41 C42 96.7(8) . . . . ?
C2 N1 C1 N2 -7.5(8) . . . . ?
C2 N1 C1 C8 173.6(7) . . . . ?
N8 N7 C4CA C26 -177.4(6) . . . . ?
N8 N7 C4CA C33 -0.4(8) . . . . ?
N8 C34 C33 C4CA 0.0(9) . . . . ?
N3 C8 C10 C9 -0.8(9) . . . . ?
N2 C1 C8 N3 178.1(7) . . . . ?
N2 C1 C8 C10 -5.2(13) . . . . ?
C44 C43 C42 C41 172.7(7) . . . . ?
C3 N2 C1 N1 -7.6(9) . . . . ?
C3 N2 C1 C8 171.3(7) . . . . ?
O2 N2 C3 C2 -168.6(7) . . . . ?
O2 N2 C3 C6 -48.9(10) . . . . ?
O2 N2 C3 C7 71.6(9) . . . . ?
O2 N2 C1 N1 179.3(7) . . . . ?
O2 N2 C1 C8 -1.8(12) . . . . ?
C27 N5 O9 Dy2 143.8(5) . . . . ?
C27 N5 C26 C4CA -179.1(7) . . . . ?
C27 N5 C26 N6 1.0(9) . . . . ?
C27 C28 N6 C26 -16.2(8) . . . . ?
C27 C28 N6 O10 171.3(7) . . . . ?
C33 C34 N8 N7 -0.3(9) . . . . ?
N6 C26 C4CA N7 -161.6(7) . . . . ?
N6 C26 C4CA C33 22.0(13) . . . . ?
N6 C28 C27 N5 14.8(7) . . . . ?
N6 C28 C27 C30 132.1(7) . . . . ?
N6 C28 C27 C29 -97.6(7) . . . . ?
C1 N1 C2 C5 -102.4(7) . . . . ?
C1 N1 C2 C3 18.0(8) . . . . ?
C1 N1 C2 C4 139.2(7) . . . . ?
C1 N2 C3 C2 18.1(8) . . . . ?
C1 N2 C3 C6 137.8(7) . . . . ?
C1 N2 C3 C7 -101.7(8) . . . . ?
C1 C8 C10 C9 -177.8(8) . . . . ?
C11 C12 C13 C14 -178.2(7) . . . . ?
C42 C43 C44 F28 146.5(7) . . . . ?
C42 C43 C44 F30 -95.3(8) . . . . ?
C42 C43 C44 F29 24.2(11) . . . . ?
C18 C19 C20 F12 -118.8(8) . . . . ?
C18 C19 C20 F10 2.0(12) . . . . ?
C18 C19 C20 F11 123.9(8) . . . . ?
C18 C17 C16 F7 -161.5(7) . . . . ?
C18 C17 C16 F8 -41.0(10) . . . . ?
C18 C17 C16 F9 78.2(10) . . . . ?
C35 C36 C37 C38 179.9(7) . . . . ?
C10 C9 N4 N3 1.5(9) . . . . ?
C13 C14 C15 F6 -122.1(8) . . . . ?
C13 C14 C15 F4 1.2(11) . . . . ?
C13 C14 C15 F5 120.6(8) . . . . ?
C15 C14 C13 C12 -176.3(7) . . . . ?
C23 C24 C25 F16 -123.6(8) . . . . ?
C23 C24 C25 F18 -2.8(11) . . . . ?
C23 C24 C25 F17 117.1(8) . . . . ?
C23 C22 C21 F14 -135.6(9) . . . . ?
C23 C22 C21 F15 -13.8(12) . . . . ?
C23 C22 C21 F13 105.7(10) . . . . ?
C31 C28 C27 N5 131.5(7) . . . . ?
C31 C28 C27 C30 -111.2(8) . . . . ?
C31 C28 C27 C29 19.1(9) . . . . ?
C31 C28 N6 C26 -137.4(7) . . . . ?
C31 C28 N6 O10 50.1(10) . . . . ?
C32 C28 C27 N5 -98.7(7) . . . . ?
C32 C28 C27 C30 18.6(9) . . . . ?
C32 C28 C27 C29 148.9(7) . . . . ?
C32 C28 N6 C26 103.6(8) . . . . ?
C32 C28 N6 O10 -68.9(9) . . . . ?
C47 C46 C45 F31 137.5(8) . . . . ?
C47 C46 C45 F33 17.8(11) . . . . ?
C47 C46 C45 F32 -103.2(9) . . . . ?
C47 C48 C49 F34 -121.9(8) . . . . ?
C47 C48 C49 F35 -0.6(11) . . . . ?
C47 C48 C49 F36 120.3(8) . . . . ?
C4 C2 C3 N2 -136.2(7) . . . . ?
C4 C2 C3 C6 106.6(8) . . . . ?
C4 C2 C3 C7 -22.4(10) . . . . ?
C37 C36 C35 F20 -25.9(10) . . . . ?
C37 C36 C35 F19 -147.2(7) . . . . ?
C37 C36 C35 F21 93.5(8) . . . . ?
C37 C38 C39 F23 124.5(7) . . . . ?
C37 C38 C39 F22 9.4(10) . . . . ?
C37 C38 C39 F24 -117.1(8) . . . . ?
C37 C38 C39 F24A 177.4(9) . . . . ?
C37 C38 C39 F22A -69.0(9) . . . . ?
C37 C38 C39 F23A 48.9(11) . . . . ?
C16 C17 C18 C19 -177.0(7) . . . . ?
C39 C38 C37 C36 178.5(7) . . . . ?
C20 C19 C18 C17 177.5(8) . . . . ?
C25 C24 C23 C22 -175.0(8) . . . . ?
C49 C48 C47 C46 -179.0(7) . . . . ?
C21 C22 C23 C24 -175.0(8) . . . . ?
C45 C46 C47 C48 164.8(7) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_bizuo-gd
_database_code_depnum_ccdc_archive 'CCDC 1868626'
_audit_update_record             
;
2018-09-19 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 F18 Gd N4 O8'
_chemical_formula_sum            'C25 H18 F18 Gd N4 O8'
_chemical_formula_weight         1001.68
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.7171(4)
_cell_length_b                   17.7935(3)
_cell_length_c                   18.7601(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.425(2)
_cell_angle_gamma                90
_cell_volume                     7151.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11174
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      78.8670
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   0.175
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    13.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  89.00   0.50    1.50    --    0.00  57.00  60.00  126
  2  ω    -23.00   2.00   0.50    1.50    --    0.00  57.00  60.00   50
  3  ω     -8.00  19.00   0.50    1.50    --    0.00  82.00-180.00   54
  4  ω    -88.00  -1.00   0.50    1.50    --    0.00 -19.00 -60.00  174
  5  ω     54.00  87.00   0.50    1.50    --    0.00  57.00 -90.00   66
  6  ω     17.00  90.00   0.50    4.88    --  106.20 -45.00-180.00  146
  7  ω    120.00 146.00   0.50    4.88    --  106.20  82.00-150.00   52
  8  ω     78.00 189.00   0.50    4.88    --  106.20  45.00 -90.00  222
  9  ω     19.00 132.00   0.50    4.88    --  106.20 -77.00  90.00  226
 10  ω     73.00 139.00   0.50    4.88    --  106.20 -30.00 -60.00  132
 11  ω     80.00 151.00   0.50    4.88    --  106.20  77.00 -30.00  142
 12  ω    121.00 146.00   0.50    4.88    --  106.20  45.00  60.00   50
 13  ω     75.00 154.00   0.50    4.88    --  106.20  77.00 -90.00  158
 14  ω    157.00 183.00   0.50    4.88    --  106.20  77.00 -90.00   52
 15  ω    128.00 188.00   0.50    4.88    --  106.20  45.00 -60.00  120
 16  ω     78.00 126.00   0.50    4.88    --  106.20  61.00 -90.00   96
 17  ω     97.00 130.00   0.50    4.88    --  106.20 -45.00-180.00   66
 18  ω     19.00 119.00   0.50    4.88    --  106.20 -61.00  90.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0561618000
_diffrn_orient_matrix_UB_12      0.0163911000
_diffrn_orient_matrix_UB_13      -0.0714156000
_diffrn_orient_matrix_UB_21      -0.0211927000
_diffrn_orient_matrix_UB_22      0.0629608000
_diffrn_orient_matrix_UB_23      0.0423388000
_diffrn_orient_matrix_UB_31      0.0395766000
_diffrn_orient_matrix_UB_32      0.0571546000
_diffrn_orient_matrix_UB_33      -0.0261740000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9116
_reflns_number_total             12771
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         12771
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+23.8380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F31-C46 = F30-C46 = F32-C46
 1.35 with sigma of 0.01
 F30A-C46 = F31A-C46 = F32A-C46
 1.35 with sigma of 0.01
 F30-F31 \\sim F31-F32
 with sigma of 0.001
 F32-F30 \\sim F30-F31
 with sigma of 0.001
 F31-F32 \\sim F32-F30
 with sigma of 0.001
 F30A-F32A \\sim F32A-F31A
 with sigma of 0.001
 F31A-F30A \\sim F30A-F32A
 with sigma of 0.001
 F32A-F31A \\sim F31A-F30A
 with sigma of 0.001
3. Rigid bond restraints
 F32, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F31, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F30, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F9) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F15) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F52) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F30) \\sim Ueq,
Uanis(F31) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F26) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(C46) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(F30A) = Uanis(F30)
Uanis(F32) = Uanis(F32A)
Uanis(F31) = Uanis(F31A)
5. Others
 Sof(F32A)=Sof(F30A)=Sof(F31A)=1-FVAR(1)
 Sof(F30)=Sof(F31)=Sof(F32)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C9(H9), C10(H10), C13(H13), C18(H18), C23(H23), N6(H6), C34(H34),
 C35(H35), C38(H38), C43(H43), C48(H48)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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
Gd1 Gd 0.24596(2) 0.91340(2) 0.37039(2) 0.03920(13) Uani 1 1 d . . . . .
F1 F 0.1299(3) 1.0489(3) 0.1297(3) 0.0901(17) Uani 1 1 d . . . . .
F2 F 0.0614(2) 0.9666(3) 0.0827(3) 0.0857(16) Uani 1 1 d . . . . .
F3 F 0.2064(4) 0.6942(4) 0.1814(5) 0.144(3) Uani 1 1 d . . . . .
F4 F 0.1531(4) 0.6777(3) 0.2487(4) 0.116(2) Uani 1 1 d . . . . .
F5 F 0.1122(4) 0.7131(4) 0.1349(4) 0.135(2) Uani 1 1 d . U . . .
F6 F 0.4392(3) 1.1173(4) 0.4120(4) 0.118(2) Uani 1 1 d . U . . .
F7 F 0.3475(3) 1.1542(3) 0.3746(4) 0.110(2) Uani 1 1 d . U . . .
F8 F 0.3934(4) 1.1228(4) 0.2978(5) 0.137(3) Uani 1 1 d . U . . .
F9 F 0.4964(3) 0.8629(3) 0.3761(4) 0.1001(17) Uani 1 1 d . U . . .
F10 F 0.4478(3) 0.7868(3) 0.4254(4) 0.0976(19) Uani 1 1 d . . . . .
F11 F 0.4258(3) 0.7920(3) 0.3083(4) 0.0945(17) Uani 1 1 d . . . . .
F12 F 0.3749(3) 1.0429(4) 0.6080(4) 0.125(3) Uani 1 1 d . . . . .
F13 F 0.4408(4) 0.9739(5) 0.5893(5) 0.161(3) Uani 1 1 d . U . . .
F14 F 0.4087(4) 0.9498(5) 0.6766(5) 0.147(3) Uani 1 1 d . U . . .
F15 F 0.3165(3) 0.7136(4) 0.6265(4) 0.118(2) Uani 1 1 d . U . . .
F16 F 0.2270(4) 0.7145(4) 0.5521(4) 0.133(3) Uani 1 1 d . . . . .
F17 F 0.2938(4) 0.6700(3) 0.5148(4) 0.1062(19) Uani 1 1 d . U . . .
F52 F 0.0645(3) 1.0228(4) 0.1836(4) 0.114(2) Uani 1 1 d . U . . .
O1 O 0.1496(2) 0.8827(3) 0.3786(4) 0.0640(15) Uani 1 1 d . . . . .
O2 O 0.0038(3) 1.0562(4) 0.3928(4) 0.094(2) Uani 1 1 d . . . . .
O3 O 0.1840(2) 0.9619(3) 0.2521(3) 0.0510(12) Uani 1 1 d . . . . .
O4 O 0.2135(2) 0.8111(3) 0.2840(3) 0.0498(11) Uani 1 1 d . . . . .
O5 O 0.3067(2) 1.0178(2) 0.3528(3) 0.0477(11) Uani 1 1 d . . . . .
O6 O 0.3394(2) 0.8647(3) 0.3603(3) 0.0500(12) Uani 1 1 d . . . . .
O7 O 0.3143(2) 0.9548(3) 0.4893(3) 0.0539(12) Uani 1 1 d . . . . .
O8 O 0.2639(2) 0.8115(3) 0.4575(3) 0.0510(12) Uani 1 1 d . . . . .
N1 N 0.0982(3) 0.9132(3) 0.3788(3) 0.0459(13) Uani 1 1 d . . . . .
N2 N 0.0289(3) 0.9944(4) 0.3867(4) 0.0627(17) Uani 1 1 d . . . . .
N3 N 0.1911(3) 1.0306(3) 0.3943(3) 0.0477(14) Uani 1 1 d . . . . .
N4 N 0.2169(3) 1.0989(3) 0.3987(4) 0.0606(17) Uani 1 1 d . . . . .
H4 H 0.2549 1.1061 0.4009 0.073 Uiso 1 1 calc R . . . .
C1 C 0.0885(3) 0.9851(4) 0.3867(4) 0.0485(17) Uani 1 1 d . . . . .
C2 C 0.0454(3) 0.8635(4) 0.3810(4) 0.0515(17) Uani 1 1 d . . . . .
C3 C -0.0068(4) 0.9230(5) 0.3686(5) 0.063(2) Uani 1 1 d . . . . .
C4 C 0.0342(4) 0.8033(5) 0.3216(5) 0.071(2) Uani 1 1 d . . . . .
H4A H 0.0278 0.8261 0.2732 0.106 Uiso 1 1 calc GR . . . .
H4B H -0.0021 0.7748 0.3198 0.106 Uiso 1 1 calc GR . . . .
H4C H 0.0698 0.7705 0.3338 0.106 Uiso 1 1 calc GR . . . .
C5 C 0.0670(5) 0.8282(5) 0.4598(5) 0.080(3) Uani 1 1 d . . . . .
H5A H 0.1078 0.8070 0.4702 0.119 Uiso 1 1 calc GR . . . .
H5B H 0.0383 0.7894 0.4621 0.119 Uiso 1 1 calc GR . . . .
H5C H 0.0684 0.8661 0.4968 0.119 Uiso 1 1 calc GR . . . .
C6 C -0.0489(5) 0.9296(6) 0.2861(6) 0.093(3) Uani 1 1 d . . . . .
H6A H -0.0740 0.9741 0.2798 0.140 Uiso 1 1 calc GR . . . .
H6B H -0.0755 0.8863 0.2725 0.140 Uiso 1 1 calc GR . . . .
H6C H -0.0236 0.9325 0.2541 0.140 Uiso 1 1 calc GR . . . .
C7 C -0.0469(5) 0.9134(6) 0.4204(7) 0.104(4) Uani 1 1 d . . . . .
H7A H -0.0202 0.9127 0.4723 0.156 Uiso 1 1 calc GR . . . .
H7B H -0.0696 0.8669 0.4086 0.156 Uiso 1 1 calc GR . . . .
H7C H -0.0757 0.9545 0.4126 0.156 Uiso 1 1 calc GR . . . .
C8 C 0.1323(4) 1.0451(4) 0.3926(4) 0.0505(17) Uani 1 1 d . . . . .
C9 C 0.1779(5) 1.1544(4) 0.3995(6) 0.078(3) Uani 1 1 d . . . . .
H9 H 0.1869 1.2055 0.4015 0.093 Uiso 1 1 calc R . . . .
C10 C 0.1220(4) 1.1225(5) 0.3968(5) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.0859 1.1466 0.3975 0.083 Uiso 1 1 calc R . . . .
C11 C 0.0993(4) 0.9923(5) 0.1465(4) 0.060(2) Uani 1 1 d . . . . .
C12 C 0.1426(3) 0.9337(4) 0.1969(4) 0.0450(16) Uani 1 1 d . . . . .
C13 C 0.1327(3) 0.8595(4) 0.1780(4) 0.0507(17) Uani 1 1 d . . . . .
H13 H 0.1006 0.8462 0.1342 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1696(4) 0.8030(4) 0.2229(4) 0.0503(17) Uani 1 1 d . . . . .
C15 C 0.1585(5) 0.7234(5) 0.1969(5) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.3863(4) 1.1041(5) 0.3601(6) 0.070(2) Uani 1 1 d . . . . .
C17 C 0.3631(4) 1.0240(4) 0.3603(4) 0.0533(18) Uani 1 1 d . . . . .
C18 C 0.4069(3) 0.9677(4) 0.3672(5) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.4479 0.9807 0.3733 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3908(3) 0.8927(4) 0.3652(4) 0.0513(17) Uani 1 1 d . . . . .
C20 C 0.4414(4) 0.8339(5) 0.3703(7) 0.074(3) Uani 1 1 d . . . . .
C21 C 0.3907(5) 0.9763(8) 0.6047(6) 0.091(3) Uani 1 1 d . . . . .
C22 C 0.3428(3) 0.9241(4) 0.5512(4) 0.0540(18) Uani 1 1 d . . . . .
C23 C 0.3366(4) 0.8523(4) 0.5739(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.3601 0.8370 0.6224 0.071 Uiso 1 1 calc R . . . .
C24 C 0.2951(4) 0.8017(4) 0.5248(4) 0.0519(18) Uani 1 1 d . . . . .
C25 C 0.2875(5) 0.7260(5) 0.5566(5) 0.075(3) Uani 1 1 d . . . . .
Gd2 Gd 0.24434(2) 0.41741(2) 0.37564(2) 0.04097(13) Uani 1 1 d . . . . .
F18 F 0.1324(4) 0.2077(4) 0.1916(5) 0.131(2) Uani 1 1 d . U . . .
F19 F 0.1987(3) 0.2043(3) 0.1362(3) 0.111(2) Uani 1 1 d . . . . .
F20 F 0.2224(4) 0.1719(3) 0.2489(4) 0.116(2) Uani 1 1 d . U . . .
F21 F 0.2670(3) 0.5307(4) 0.1572(4) 0.126(3) Uani 1 1 d . . . . .
F22 F 0.1714(3) 0.5327(4) 0.1117(4) 0.114(2) Uani 1 1 d . . . . .
F23 F 0.2227(5) 0.4549(4) 0.0695(3) 0.142(3) Uani 1 1 d . . . . .
F24 F 0.1453(2) 0.6530(2) 0.3987(3) 0.0759(14) Uani 1 1 d . . . . .
F25 F 0.0761(3) 0.6149(4) 0.4433(4) 0.117(2) Uani 1 1 d . U . . .
F26 F 0.0585(3) 0.6118(3) 0.3270(4) 0.1020(18) Uani 1 1 d . U . . .
F27 F 0.0442(3) 0.3591(3) 0.4885(4) 0.0908(17) Uani 1 1 d . . . . .
F28 F 0.0364(3) 0.3012(3) 0.3863(3) 0.0982(18) Uani 1 1 d . . . . .
F29 F 0.1108(2) 0.2758(3) 0.4859(3) 0.0767(14) Uani 1 1 d . . . . .
F30 F 0.3510(4) 0.2336(5) 0.6392(4) 0.098(2) Uani 0.620(5) 1 d D U P A 1
F31 F 0.2982(4) 0.1866(5) 0.5317(5) 0.100(2) Uani 0.620(5) 1 d D U P A 1
F32 F 0.3907(4) 0.2281(5) 0.5504(5) 0.099(2) Uani 0.620(5) 1 d D U P A 1
F33 F 0.3322(3) 0.5446(4) 0.6416(3) 0.1013(19) Uani 1 1 d . . . . .
F34 F 0.2345(3) 0.5435(3) 0.5999(3) 0.0867(16) Uani 1 1 d . . . . .
F35 F 0.2804(3) 0.4667(3) 0.6862(3) 0.0960(18) Uani 1 1 d . . . . .
O9 O 0.3363(3) 0.3896(3) 0.3515(4) 0.0762(18) Uani 1 1 d . . . . .
O10 O 0.4911(4) 0.5635(4) 0.3866(5) 0.109(2) Uani 1 1 d . U . . .
O11 O 0.2127(2) 0.3129(3) 0.2945(3) 0.0516(12) Uani 1 1 d . . . . .
O12 O 0.2136(2) 0.4606(3) 0.2492(3) 0.0506(12) Uani 1 1 d . . . . .
O13 O 0.1712(2) 0.5150(3) 0.3698(3) 0.0496(11) Uani 1 1 d . . . . .
O14 O 0.1587(2) 0.3648(3) 0.4043(3) 0.0513(12) Uani 1 1 d . . . . .
O15 O 0.2930(3) 0.3219(3) 0.4644(3) 0.0581(14) Uani 1 1 d . . . . .
O16 O 0.2685(2) 0.4687(3) 0.4982(3) 0.0554(13) Uani 1 1 d . . . . .
N5 N 0.3038(3) 0.5375(3) 0.3717(3) 0.0464(14) Uani 1 1 d . . . . .
N6 N 0.2758(3) 0.6050(3) 0.3648(3) 0.0521(15) Uani 1 1 d . . . . .
H6 H 0.2391 0.6116 0.3674 0.063 Uiso 1 1 calc R . . . .
N7 N 0.3904(3) 0.4198(3) 0.3614(4) 0.0491(14) Uani 1 1 d . . . . .
N8 N 0.4633(3) 0.5009(4) 0.3750(5) 0.077(2) Uani 1 1 d . . . . .
C26 C 0.4023(3) 0.4925(4) 0.3665(4) 0.0479(16) Uani 1 1 d . . . . .
C27 C 0.4443(3) 0.3698(4) 0.3670(4) 0.0537(18) Uani 1 1 d . . . . .
C28 C 0.4961(3) 0.4304(5) 0.3714(5) 0.0577(19) Uani 1 1 d . . . . .
C29 C 0.4547(5) 0.3233(6) 0.4381(7) 0.100(4) Uani 1 1 d . . . . .
H29A H 0.4604 0.3561 0.4804 0.150 Uiso 1 1 calc GR . . . .
H29B H 0.4912 0.2926 0.4469 0.150 Uiso 1 1 calc GR . . . .
H29C H 0.4191 0.2917 0.4318 0.150 Uiso 1 1 calc GR . . . .
C30 C 0.4268(5) 0.3186(6) 0.2996(6) 0.093(3) Uani 1 1 d . U . . .
H30A H 0.3914 0.2887 0.2989 0.139 Uiso 1 1 calc GR . . . .
H30B H 0.4614 0.2862 0.3026 0.139 Uiso 1 1 calc GR . . . .
H30C H 0.4165 0.3480 0.2542 0.139 Uiso 1 1 calc GR . . . .
C31 C 0.5535(4) 0.4246(7) 0.4395(6) 0.096(3) Uani 1 1 d . . . . .
H31A H 0.5787 0.4687 0.4430 0.144 Uiso 1 1 calc GR . . . .
H31B H 0.5769 0.3810 0.4352 0.144 Uiso 1 1 calc GR . . . .
H31C H 0.5419 0.4206 0.4841 0.144 Uiso 1 1 calc GR . . . .
C32 C 0.5146(4) 0.4340(5) 0.3003(5) 0.073(2) Uani 1 1 d . . . . .
H32A H 0.4776 0.4368 0.2565 0.109 Uiso 1 1 calc GR . . . .
H32B H 0.5378 0.3898 0.2973 0.109 Uiso 1 1 calc GR . . . .
H32C H 0.5398 0.4778 0.3024 0.109 Uiso 1 1 calc GR . . . .
C33 C 0.3595(3) 0.5527(4) 0.3641(4) 0.0461(16) Uani 1 1 d . . . . .
C34 C 0.3111(4) 0.6603(4) 0.3536(5) 0.061(2) Uani 1 1 d . . . . .
H34 H 0.3005 0.7110 0.3469 0.073 Uiso 1 1 calc R . . . .
C35 C 0.3658(4) 0.6287(4) 0.3538(5) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.4001 0.6532 0.3481 0.076 Uiso 1 1 calc R . . . .
C36 C 0.1916(5) 0.2206(5) 0.2007(5) 0.072(3) Uani 1 1 d . . . . .
C37 C 0.2080(3) 0.3011(4) 0.2277(5) 0.0512(18) Uani 1 1 d . . . . .
C38 C 0.2119(4) 0.3542(5) 0.1735(5) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.2125 0.3381 0.1266 0.073 Uiso 1 1 calc R . . . .
C39 C 0.2148(3) 0.4299(4) 0.1901(4) 0.0502(17) Uani 1 1 d . . . . .
C40 C 0.2191(5) 0.4853(6) 0.1298(5) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.1026(5) 0.6011(5) 0.3946(6) 0.070(2) Uani 1 1 d . . . . .
C42 C 0.1283(4) 0.5215(4) 0.3980(4) 0.0491(17) Uani 1 1 d . . . . .
C43 C 0.1010(3) 0.4659(4) 0.4274(4) 0.0520(18) Uani 1 1 d . . . . .
H43 H 0.0713 0.4792 0.4493 0.062 Uiso 1 1 calc R . . . .
C44 C 0.1165(3) 0.3904(4) 0.4255(4) 0.0445(16) Uani 1 1 d . . . . .
C45 C 0.0768(4) 0.3315(4) 0.4478(5) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.3392(3) 0.2427(5) 0.5644(4) 0.0804(17) Uani 1 1 d D U . . .
C47 C 0.3121(4) 0.3169(5) 0.5340(5) 0.0591(18) Uani 1 1 d . U . . .
C48 C 0.3100(4) 0.3720(5) 0.5862(4) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.3245 0.3606 0.6375 0.077 Uiso 1 1 calc R . . . .
C49 C 0.2869(3) 0.4424(4) 0.5635(4) 0.0490(17) Uani 1 1 d . . . . .
C50 C 0.2840(4) 0.4982(5) 0.6241(4) 0.0587(19) Uani 1 1 d . . . . .
F32A F 0.3456(6) 0.1953(7) 0.5119(6) 0.099(2) Uani 0.380(5) 1 d D . P A 2
F30A F 0.3994(5) 0.2517(8) 0.6119(7) 0.098(2) Uani 0.380(5) 1 d D . P A 2
F31A F 0.3123(6) 0.2034(8) 0.6047(7) 0.100(2) Uani 0.380(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.311(5) . ?
Gd1 O3 2.360(5) . ?
Gd1 O4 2.384(5) . ?
Gd1 O5 2.402(5) . ?
Gd1 O6 2.359(5) . ?
Gd1 O7 2.371(4) . ?
Gd1 O8 2.383(5) . ?
Gd1 N3 2.546(6) . ?
F1 C11 1.319(10) . ?
F2 C11 1.304(9) . ?
F3 C15 1.322(13) . ?
F4 C15 1.304(10) . ?
F5 C15 1.296(10) . ?
F6 C16 1.292(10) . ?
F7 C16 1.344(11) . ?
F8 C16 1.276(11) . ?
F9 C20 1.324(9) . ?
F10 C20 1.301(11) . ?
F11 C20 1.326(12) . ?
F12 C21 1.247(13) . ?
F13 C21 1.266(13) . ?
F14 C21 1.357(12) . ?
F15 C25 1.277(10) . ?
F16 C25 1.364(12) . ?
F17 C25 1.305(10) . ?
F52 C11 1.330(10) . ?
O1 N1 1.287(7) . ?
O2 N2 1.262(8) . ?
O3 C12 1.250(8) . ?
O4 C14 1.253(8) . ?
O5 C17 1.246(9) . ?
O6 C19 1.244(8) . ?
O7 C22 1.252(9) . ?
O8 C24 1.238(9) . ?
N1 C1 1.315(9) . ?
N1 C2 1.502(9) . ?
N2 C1 1.363(9) . ?
N2 C3 1.484(10) . ?
N3 N4 1.339(8) . ?
N3 C8 1.350(9) . ?
N4 C9 1.329(10) . ?
C1 C8 1.438(10) . ?
C2 C3 1.548(10) . ?
C2 C4 1.505(11) . ?
C2 C5 1.530(11) . ?
C3 C6 1.530(12) . ?
C3 C7 1.548(13) . ?
C8 C10 1.403(11) . ?
C9 C10 1.377(13) . ?
C11 C12 1.525(10) . ?
C12 C13 1.368(10) . ?
C13 C14 1.397(10) . ?
C14 C15 1.493(11) . ?
C16 C17 1.519(11) . ?
C17 C18 1.388(11) . ?
C18 C19 1.381(10) . ?
C19 C20 1.533(11) . ?
C21 C22 1.525(13) . ?
C22 C23 1.369(11) . ?
C23 C24 1.405(11) . ?
C24 C25 1.505(12) . ?
Gd2 O9 2.334(6) . ?
Gd2 O11 2.359(5) . ?
Gd2 O12 2.367(5) . ?
Gd2 O13 2.380(5) . ?
Gd2 O14 2.377(5) . ?
Gd2 O15 2.379(5) . ?
Gd2 O16 2.363(5) . ?
Gd2 N5 2.542(6) . ?
F18 C36 1.318(11) . ?
F19 C36 1.306(10) . ?
F20 C36 1.278(10) . ?
F21 C40 1.315(11) . ?
F22 C40 1.325(12) . ?
F23 C40 1.281(11) . ?
F24 C41 1.322(10) . ?
F25 C41 1.273(10) . ?
F26 C41 1.343(11) . ?
F27 C45 1.323(9) . ?
F28 C45 1.325(9) . ?
F29 C45 1.313(9) . ?
F30 C46 1.348(8) . ?
F31 C46 1.364(8) . ?
F32 C46 1.306(8) . ?
F33 C50 1.322(9) . ?
F34 C50 1.335(10) . ?
F35 C50 1.319(9) . ?
O9 N7 1.296(8) . ?
O10 N8 1.264(9) . ?
O11 C37 1.240(9) . ?
O12 C39 1.244(8) . ?
O13 C42 1.260(8) . ?
O14 C44 1.240(8) . ?
O15 C47 1.236(9) . ?
O16 C49 1.247(8) . ?
N5 N6 1.344(7) . ?
N5 C33 1.347(9) . ?
N6 C34 1.331(10) . ?
N7 C26 1.318(9) . ?
N7 C27 1.490(9) . ?
N8 C26 1.349(9) . ?
N8 C28 1.473(10) . ?
C26 C33 1.436(10) . ?
C27 C28 1.576(11) . ?
C27 C29 1.519(12) . ?
C27 C30 1.501(12) . ?
C28 C31 1.496(11) . ?
C28 C32 1.528(11) . ?
C33 C35 1.381(10) . ?
C34 C35 1.361(12) . ?
C36 C37 1.524(11) . ?
C37 C38 1.411(11) . ?
C38 C39 1.379(10) . ?
C39 C40 1.529(11) . ?
C41 C42 1.525(11) . ?
C42 C43 1.376(10) . ?
C43 C44 1.392(10) . ?
C44 C45 1.529(11) . ?
C46 C47 1.488(12) . ?
C46 F32A 1.339(9) . ?
C46 F30A 1.369(8) . ?
C46 F31A 1.320(9) . ?
C47 C48 1.398(12) . ?
C48 C49 1.370(11) . ?
C49 C50 1.526(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O3 82.38(19) . . ?
O1 Gd1 O4 77.27(18) . . ?
O1 Gd1 O5 142.39(16) . . ?
O1 Gd1 O6 144.76(17) . . ?
O1 Gd1 O7 110.4(2) . . ?
O1 Gd1 O8 74.02(18) . . ?
O1 Gd1 N3 69.57(18) . . ?
O3 Gd1 O4 71.82(16) . . ?
O3 Gd1 O5 77.16(16) . . ?
O3 Gd1 O7 140.27(17) . . ?
O3 Gd1 O8 146.67(16) . . ?
O3 Gd1 N3 72.07(17) . . ?
O4 Gd1 O5 123.99(16) . . ?
O4 Gd1 N3 133.36(18) . . ?
O5 Gd1 N3 74.22(18) . . ?
O6 Gd1 O3 109.28(17) . . ?
O6 Gd1 O4 75.39(16) . . ?
O6 Gd1 O5 72.53(16) . . ?
O6 Gd1 O7 82.24(18) . . ?
O6 Gd1 O8 79.74(17) . . ?
O6 Gd1 N3 145.32(17) . . ?
O7 Gd1 O4 146.51(17) . . ?
O7 Gd1 O5 70.27(17) . . ?
O7 Gd1 O8 71.48(17) . . ?
O7 Gd1 N3 77.58(18) . . ?
O8 Gd1 O4 80.16(17) . . ?
O8 Gd1 O5 135.03(16) . . ?
O8 Gd1 N3 118.97(18) . . ?
N1 O1 Gd1 141.3(4) . . ?
C12 O3 Gd1 133.0(4) . . ?
C14 O4 Gd1 132.9(5) . . ?
C17 O5 Gd1 132.0(5) . . ?
C19 O6 Gd1 134.0(5) . . ?
C22 O7 Gd1 135.4(5) . . ?
C24 O8 Gd1 135.8(5) . . ?
O1 N1 C1 126.7(6) . . ?
O1 N1 C2 119.0(5) . . ?
C1 N1 C2 113.8(6) . . ?
O2 N2 C1 125.8(7) . . ?
O2 N2 C3 122.6(6) . . ?
C1 N2 C3 111.2(6) . . ?
N4 N3 Gd1 121.6(4) . . ?
N4 N3 C8 103.8(6) . . ?
C8 N3 Gd1 133.7(5) . . ?
C9 N4 N3 113.3(7) . . ?
N1 C1 N2 108.8(6) . . ?
N1 C1 C8 126.3(7) . . ?
N2 C1 C8 124.8(7) . . ?
N1 C2 C3 99.9(6) . . ?
N1 C2 C4 109.9(6) . . ?
N1 C2 C5 105.4(6) . . ?
C4 C2 C3 116.3(7) . . ?
C4 C2 C5 110.2(7) . . ?
C5 C2 C3 114.1(7) . . ?
N2 C3 C2 102.6(6) . . ?
N2 C3 C6 106.0(7) . . ?
N2 C3 C7 109.9(7) . . ?
C6 C3 C2 113.3(7) . . ?
C6 C3 C7 110.1(8) . . ?
C7 C3 C2 114.3(8) . . ?
N3 C8 C1 120.9(6) . . ?
N3 C8 C10 111.5(7) . . ?
C10 C8 C1 127.5(7) . . ?
N4 C9 C10 107.6(7) . . ?
C9 C10 C8 103.8(7) . . ?
F1 C11 F52 105.4(7) . . ?
F1 C11 C12 112.8(7) . . ?
F2 C11 F1 106.7(7) . . ?
F2 C11 F52 107.2(7) . . ?
F2 C11 C12 115.0(7) . . ?
F52 C11 C12 109.2(7) . . ?
O3 C12 C11 113.0(6) . . ?
O3 C12 C13 128.1(7) . . ?
C13 C12 C11 118.9(6) . . ?
C12 C13 C14 121.6(7) . . ?
O4 C14 C13 127.3(7) . . ?
O4 C14 C15 113.9(7) . . ?
C13 C14 C15 118.8(7) . . ?
F3 C15 C14 112.5(8) . . ?
F4 C15 F3 102.0(9) . . ?
F4 C15 C14 113.3(7) . . ?
F5 C15 F3 103.2(8) . . ?
F5 C15 F4 109.3(9) . . ?
F5 C15 C14 115.2(8) . . ?
F6 C16 F7 103.6(8) . . ?
F6 C16 C17 113.9(8) . . ?
F7 C16 C17 111.8(7) . . ?
F8 C16 F6 105.9(8) . . ?
F8 C16 F7 107.7(9) . . ?
F8 C16 C17 113.4(8) . . ?
O5 C17 C16 115.3(7) . . ?
O5 C17 C18 128.6(7) . . ?
C18 C17 C16 116.1(7) . . ?
C19 C18 C17 121.4(7) . . ?
O6 C19 C18 128.5(7) . . ?
O6 C19 C20 113.3(6) . . ?
C18 C19 C20 118.2(7) . . ?
F9 C20 F11 105.2(9) . . ?
F9 C20 C19 114.0(7) . . ?
F10 C20 F9 109.5(8) . . ?
F10 C20 F11 105.2(7) . . ?
F10 C20 C19 111.8(8) . . ?
F11 C20 C19 110.7(8) . . ?
F12 C21 F13 109.8(12) . . ?
F12 C21 F14 106.1(10) . . ?
F12 C21 C22 117.2(9) . . ?
F13 C21 F14 102.7(9) . . ?
F13 C21 C22 109.1(10) . . ?
F14 C21 C22 110.9(10) . . ?
O7 C22 C21 112.4(8) . . ?
O7 C22 C23 128.4(7) . . ?
C23 C22 C21 119.2(8) . . ?
C22 C23 C24 120.7(7) . . ?
O8 C24 C23 127.6(7) . . ?
O8 C24 C25 115.4(7) . . ?
C23 C24 C25 117.0(7) . . ?
F15 C25 F16 101.6(9) . . ?
F15 C25 F17 111.3(8) . . ?
F15 C25 C24 118.3(9) . . ?
F16 C25 C24 110.9(7) . . ?
F17 C25 F16 99.0(9) . . ?
F17 C25 C24 113.3(8) . . ?
O9 Gd2 O11 78.97(19) . . ?
O9 Gd2 O12 81.9(2) . . ?
O9 Gd2 O13 143.32(17) . . ?
O9 Gd2 O14 144.47(17) . . ?
O9 Gd2 O15 75.3(2) . . ?
O9 Gd2 O16 109.7(2) . . ?
O9 Gd2 N5 69.73(18) . . ?
O11 Gd2 O12 71.61(17) . . ?
O11 Gd2 O13 119.15(17) . . ?
O11 Gd2 O14 74.82(17) . . ?
O11 Gd2 O15 81.89(18) . . ?
O11 Gd2 O16 148.73(17) . . ?
O11 Gd2 N5 134.04(18) . . ?
O12 Gd2 O13 75.45(16) . . ?
O12 Gd2 O14 111.34(17) . . ?
O12 Gd2 O15 147.84(17) . . ?
O12 Gd2 N5 71.37(17) . . ?
O13 Gd2 N5 75.82(18) . . ?
O14 Gd2 O13 71.72(16) . . ?
O14 Gd2 O15 77.61(18) . . ?
O14 Gd2 N5 145.16(17) . . ?
O15 Gd2 O13 135.11(17) . . ?
O15 Gd2 N5 119.53(18) . . ?
O16 Gd2 O12 138.20(17) . . ?
O16 Gd2 O13 72.28(16) . . ?
O16 Gd2 O14 82.83(18) . . ?
O16 Gd2 O15 72.04(17) . . ?
O16 Gd2 N5 75.49(18) . . ?
N7 O9 Gd2 138.8(4) . . ?
C37 O11 Gd2 133.7(5) . . ?
C39 O12 Gd2 131.6(5) . . ?
C42 O13 Gd2 132.4(4) . . ?
C44 O14 Gd2 134.8(5) . . ?
C47 O15 Gd2 135.1(5) . . ?
C49 O16 Gd2 134.8(5) . . ?
N6 N5 Gd2 121.0(4) . . ?
N6 N5 C33 104.0(6) . . ?
C33 N5 Gd2 134.3(4) . . ?
C34 N6 N5 112.7(6) . . ?
O9 N7 C26 125.3(6) . . ?
O9 N7 C27 118.7(5) . . ?
C26 N7 C27 116.0(6) . . ?
O10 N8 C26 123.6(7) . . ?
O10 N8 C28 121.9(7) . . ?
C26 N8 C28 114.5(6) . . ?
N7 C26 N8 107.2(6) . . ?
N7 C26 C33 127.6(6) . . ?
N8 C26 C33 125.3(7) . . ?
N7 C27 C28 100.1(6) . . ?
N7 C27 C29 105.8(7) . . ?
N7 C27 C30 108.8(7) . . ?
C29 C27 C28 115.5(7) . . ?
C30 C27 C28 116.3(7) . . ?
C30 C27 C29 109.2(8) . . ?
N8 C28 C27 101.9(6) . . ?
N8 C28 C31 109.3(8) . . ?
N8 C28 C32 107.1(7) . . ?
C31 C28 C27 115.0(7) . . ?
C31 C28 C32 109.4(7) . . ?
C32 C28 C27 113.6(7) . . ?
N5 C33 C26 119.8(6) . . ?
N5 C33 C35 110.8(7) . . ?
C35 C33 C26 129.4(7) . . ?
N6 C34 C35 106.9(7) . . ?
C34 C35 C33 105.6(7) . . ?
F18 C36 C37 109.4(7) . . ?
F19 C36 F18 106.1(8) . . ?
F19 C36 C37 115.1(9) . . ?
F20 C36 F18 105.6(9) . . ?
F20 C36 F19 107.3(8) . . ?
F20 C36 C37 112.8(8) . . ?
O11 C37 C36 115.1(7) . . ?
O11 C37 C38 127.6(7) . . ?
C38 C37 C36 117.2(7) . . ?
C39 C38 C37 120.0(7) . . ?
O12 C39 C38 128.1(7) . . ?
O12 C39 C40 113.6(7) . . ?
C38 C39 C40 118.3(7) . . ?
F21 C40 F22 102.1(9) . . ?
F21 C40 C39 110.8(8) . . ?
F22 C40 C39 110.6(8) . . ?
F23 C40 F21 108.5(9) . . ?
F23 C40 F22 109.3(9) . . ?
F23 C40 C39 114.8(9) . . ?
F24 C41 F26 105.0(7) . . ?
F24 C41 C42 112.5(7) . . ?
F25 C41 F24 109.6(8) . . ?
F25 C41 F26 105.5(8) . . ?
F25 C41 C42 114.5(8) . . ?
F26 C41 C42 109.1(7) . . ?
O13 C42 C41 114.0(7) . . ?
O13 C42 C43 128.0(7) . . ?
C43 C42 C41 117.9(7) . . ?
C42 C43 C44 122.1(7) . . ?
O14 C44 C43 126.4(7) . . ?
O14 C44 C45 115.1(6) . . ?
C43 C44 C45 118.5(6) . . ?
F27 C45 F28 107.2(7) . . ?
F27 C45 C44 113.5(6) . . ?
F28 C45 C44 110.0(6) . . ?
F29 C45 F27 107.8(7) . . ?
F29 C45 F28 106.1(7) . . ?
F29 C45 C44 111.9(7) . . ?
F30 C46 F31 104.4(6) . . ?
F30 C46 C47 114.7(7) . . ?
F31 C46 C47 110.1(7) . . ?
F32 C46 F30 107.7(6) . . ?
F32 C46 F31 106.8(6) . . ?
F32 C46 C47 112.6(7) . . ?
F32A C46 C47 114.2(9) . . ?
F32A C46 F30A 103.0(7) . . ?
F30A C46 C47 110.0(9) . . ?
F31A C46 C47 118.5(9) . . ?
F31A C46 F32A 105.7(7) . . ?
F31A C46 F30A 104.0(7) . . ?
O15 C47 C46 115.0(7) . . ?
O15 C47 C48 127.5(8) . . ?
C48 C47 C46 117.4(7) . . ?
C49 C48 C47 121.5(7) . . ?
O16 C49 C48 128.1(7) . . ?
O16 C49 C50 113.8(6) . . ?
C48 C49 C50 118.0(7) . . ?
F33 C50 F34 103.9(7) . . ?
F33 C50 C49 110.7(6) . . ?
F34 C50 C49 112.4(7) . . ?
F35 C50 F33 109.5(7) . . ?
F35 C50 F34 105.3(6) . . ?
F35 C50 C49 114.3(7) . . ?

_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 1.764
_oxdiff_exptl_absorpt_empirical_full_min 0.539
