# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aj1863
_database_code_depnum_ccdc_archive 'CCDC 2263145'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;Indian Institute Of Technology Kanpur
India
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H100 F12 Gd6 N16 O26, 2(N O3)'
_chemical_formula_sum            'C94 H100 F12 Gd6 N18 O32'
_chemical_formula_weight         3165.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O F Gd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.8651(4)
_cell_length_b                   20.3306(5)
_cell_length_c                   19.4606(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.435(2)
_cell_angle_gamma                90
_cell_volume                     5817.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19166
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5970
_cell_measurement_theta_min      2.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56960
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  70.00   0.50   67.26    --    7.10  57.00-150.00   52
  2  ω     54.00  95.00   0.50   67.26    --    7.10  77.00 -60.00   82
  3  ω    -22.00  15.00   0.50   67.26    --    7.10  57.00-150.00   74
  4  ω     61.00  93.00   0.50   67.26    --    7.10  57.00 150.00   64
  5  ω     70.00  96.00   0.50   67.26    --    7.10  77.00 150.00   52
  6  ω    -75.00 -40.00   0.50   67.26    --   -7.50 -77.00  60.00   70
  7  ω    -61.00 -35.00   0.50   67.26    --   -7.50 -82.00  30.00   52
  8  ω    -13.00  28.00   0.50   67.26    --   -7.50 -77.00  60.00   82
  9  ω    -63.00  35.00   0.50   67.26    --   -7.50 -82.00-150.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348312000
_diffrn_orient_matrix_UB_12      0.0199296000
_diffrn_orient_matrix_UB_13      0.0181810000
_diffrn_orient_matrix_UB_21      -0.0311847000
_diffrn_orient_matrix_UB_22      0.0264488000
_diffrn_orient_matrix_UB_23      -0.0003759000
_diffrn_orient_matrix_UB_31      -0.0119451000
_diffrn_orient_matrix_UB_32      -0.0110128000
_diffrn_orient_matrix_UB_33      0.0320250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9844
_reflns_number_total             13670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.822
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13670
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.029
_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)+(0.0675P)²+68.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 O13-C43 \\sim O13-C43A
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
F10 \\sim F11 \\sim F12 \\sim C1D: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
F7 \\sim F8 \\sim F9 \\sim C1C: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
4. Rigid body (RIGU) restrains
 F3, F4, F5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, F11, F12, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(2)
 Sof(H13A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(H13)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
6.a Riding coordinates:
 O13(H13), O13(H13A), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1D(H1DA,H1DB,H1DC), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C38(H38), C41(H41)
6.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51188(3) 0.58909(2) 0.46797(2) 0.03155(11) Uani 1 1 d . . . . .
Gd2 Gd 0.77436(3) 0.75123(2) 0.35974(2) 0.03038(11) Uani 1 1 d . . . . .
Gd3 Gd 0.70175(3) 0.61336(2) 0.23312(2) 0.02897(11) Uani 1 1 d . . . . .
F1 F 0.8288(9) 0.4000(5) 0.3289(6) 0.098(4) Uani 0.712(10) 1 d D . P A 1
F2 F 0.9365(7) 0.4504(5) 0.2895(6) 0.095(4) Uani 0.712(10) 1 d D . P A 1
F3 F 0.8931(14) 0.9454(9) 0.5307(9) 0.105(7) Uani 0.436(12) 1 d D . P B 1
F4 F 0.8900(13) 1.0095(7) 0.4458(9) 0.090(6) Uani 0.436(12) 1 d D . P B 1
F5 F 0.9767(13) 0.9276(9) 0.4527(12) 0.122(8) Uani 0.436(12) 1 d D . P B 1
F6 F 0.8766(8) 0.3644(5) 0.2396(7) 0.098(4) Uani 0.712(10) 1 d D . P A 1
F7 F 0.5883(13) 0.9942(8) 0.3817(12) 0.167(6) Uani 0.564(12) 1 d D U P B 2
F8 F 0.5269(14) 0.9057(8) 0.3754(13) 0.169(6) Uani 0.564(12) 1 d D U P B 2
F9 F 0.5712(14) 0.9434(8) 0.2933(13) 0.169(6) Uani 0.564(12) 1 d D U P B 2
F10 F 0.5826(17) 0.4849(12) 0.0205(12) 0.092(4) Uani 0.288(10) 1 d D U P A 2
F11 F 0.6114(18) 0.3916(11) 0.0616(12) 0.092(4) Uani 0.288(10) 1 d D U P A 2
F12 F 0.7058(17) 0.4411(12) 0.0149(12) 0.092(4) Uani 0.288(10) 1 d D U P A 2
O1 O 0.3954(4) 0.6660(3) 0.4484(4) 0.0472(16) Uani 1 1 d . . . . .
O2 O 0.6513(4) 0.6293(3) 0.5239(3) 0.0333(13) Uani 1 1 d . . . . .
O3 O 0.8397(5) 0.8113(3) 0.2716(4) 0.0441(16) Uani 1 1 d . . . . .
H3 H 0.835(8) 0.850(6) 0.263(6) 0.066 Uiso 1 1 d . U . . .
O4 O 0.8075(4) 0.6453(3) 0.3266(3) 0.0315(12) Uani 1 1 d . . . . .
O5 O 0.5939(4) 0.4948(3) 0.5150(3) 0.0308(12) Uani 1 1 d . . . . .
O6 O 0.4559(4) 0.5761(3) 0.3490(3) 0.0380(14) Uani 1 1 d . . . . .
O7 O 0.8301(4) 0.6337(3) 0.1707(3) 0.0409(14) Uani 1 1 d . . . . .
H7 H 0.880737 0.614612 0.176031 0.061 Uiso 1 1 calc R U . . .
O8 O 0.6743(4) 0.7200(3) 0.2638(3) 0.0307(12) Uani 1 1 d . . . . .
O9 O 0.6740(5) 0.8423(3) 0.3500(3) 0.0435(15) Uani 1 1 d . . . . .
O10 O 0.8443(5) 0.8412(3) 0.4273(3) 0.0499(17) Uani 1 1 d . . . . .
O11 O 0.6608(5) 0.5363(3) 0.1395(3) 0.0450(15) Uani 1 1 d . . . . .
O12 O 0.7844(4) 0.5158(3) 0.2587(3) 0.0335(13) Uani 1 1 d . . . . .
O13 O 0.4826(6) 0.6181(4) 0.5831(4) 0.060(2) Uani 1 1 d D . . . .
H13 H 0.423590 0.618047 0.579596 0.090 Uiso 0.61(3) 1 d R U P C 1
H13A H 0.515990 0.589037 0.607816 0.090 Uiso 0.39(3) 1 d R U P C 2
N1 N 0.5710(5) 0.6936(3) 0.4198(4) 0.0327(15) Uani 1 1 d . . . . .
N2 N 0.6661(4) 0.7034(3) 0.4358(3) 0.0285(14) Uani 1 1 d . . . . .
N3 N 0.8488(5) 0.7010(4) 0.4733(4) 0.0354(16) Uani 1 1 d . . . . .
N4 N 0.9508(5) 0.7350(4) 0.3703(4) 0.0415(18) Uani 1 1 d . . . . .
N5 N 0.6229(4) 0.5529(3) 0.3879(3) 0.0287(14) Uani 1 1 d . . . . .
N6 N 0.5996(5) 0.5732(3) 0.3177(3) 0.0288(14) Uani 1 1 d . . . . .
N7 N 0.5324(5) 0.6244(3) 0.1930(4) 0.0348(16) Uani 1 1 d . . . . .
N8 N 0.6595(5) 0.6831(4) 0.1205(3) 0.0358(16) Uani 1 1 d . . . . .
C1 C 0.3688(6) 0.7006(5) 0.3909(6) 0.049(2) Uani 1 1 d . . . . .
C1A C 0.8994(11) 0.9467(6) 0.4658(7) 0.090(4) Uani 1 1 d D . . . .
H1AA H 0.887772 0.956244 0.513068 0.135 Uiso 0.564(12) 1 d R U P B 2
H1AB H 0.899582 0.987884 0.439618 0.135 Uiso 0.564(12) 1 d R U P B 2
H1AC H 0.958632 0.925054 0.467768 0.135 Uiso 0.564(12) 1 d R U P B 2
C1B C 0.8610(8) 0.4165(5) 0.2721(6) 0.066(4) Uani 1 1 d D . . . .
H1BA H 0.859560 0.373103 0.250051 0.100 Uiso 0.288(10) 1 d R U P A 2
H1BB H 0.845620 0.412043 0.319171 0.100 Uiso 0.288(10) 1 d R U P A 2
H1BC H 0.922010 0.435363 0.274481 0.100 Uiso 0.288(10) 1 d R U P A 2
C1C C 0.5900(15) 0.9378(8) 0.3566(12) 0.168(6) Uani 1 1 d D U . . .
H1CA H 0.581486 0.954128 0.308717 0.252 Uiso 0.436(12) 1 d R U P B 1
H1CB H 0.592286 0.975108 0.388767 0.252 Uiso 0.436(12) 1 d R U P B 1
H1CC H 0.539136 0.909018 0.363277 0.252 Uiso 0.436(12) 1 d R U P B 1
C1D C 0.6437(11) 0.4509(7) 0.0559(6) 0.092(4) Uani 1 1 d D U . . .
H1DA H 0.586986 0.474034 0.038882 0.137 Uiso 0.712(10) 1 d R U P A 1
H1DB H 0.630646 0.404224 0.062652 0.137 Uiso 0.712(10) 1 d R U P A 1
H1DC H 0.685916 0.455074 0.021962 0.137 Uiso 0.712(10) 1 d R U P A 1
C2 C 0.2758(7) 0.7043(6) 0.3619(7) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.231951 0.682083 0.384299 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2473(7) 0.7394(6) 0.3015(7) 0.064(3) Uani 1 1 d . . . . .
H3A H 0.185013 0.738483 0.281522 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3083(8) 0.7755(6) 0.2705(7) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.288398 0.800963 0.230185 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3977(7) 0.7741(5) 0.2983(6) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.439203 0.800808 0.278007 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4318(6) 0.7345(4) 0.3562(6) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.5275(6) 0.7360(4) 0.3794(5) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.561260 0.771155 0.363622 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6978(6) 0.6660(4) 0.4901(4) 0.0327(18) Uani 1 1 d . . . . .
C9 C 0.7983(6) 0.6666(4) 0.5127(4) 0.0337(18) Uani 1 1 d . . . . .
C10 C 0.8350(7) 0.6315(5) 0.5702(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.797186 0.608412 0.597328 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9292(7) 0.6307(5) 0.5878(5) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.956916 0.607031 0.627456 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9806(6) 0.6640(5) 0.5477(5) 0.046(2) Uani 1 1 d . . . . .
H12 H 1.045052 0.663321 0.558524 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9389(6) 0.6991(5) 0.4908(4) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.9915(6) 0.7375(6) 0.4447(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.994949 0.783978 0.460080 0.059 Uiso 1 1 calc R U . . .
H14B H 1.054285 0.720130 0.449545 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9904(6) 0.7892(5) 0.3333(5) 0.049(2) Uani 1 1 d . . . . .
H15A H 1.053267 0.777530 0.326691 0.059 Uiso 1 1 calc R U . . .
H15B H 0.993043 0.829759 0.361604 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9337(7) 0.8015(6) 0.2632(6) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.956711 0.840896 0.241509 0.063 Uiso 1 1 calc R U . . .
H16B H 0.938663 0.763414 0.232307 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9671(6) 0.6702(5) 0.3391(5) 0.045(2) Uani 1 1 d . . . . .
H17A H 1.027323 0.653453 0.360515 0.054 Uiso 1 1 calc R U . . .
H17B H 0.968735 0.676073 0.288841 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8950(6) 0.6196(5) 0.3489(5) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.904341 0.579541 0.321949 0.049 Uiso 1 1 calc R U . . .
H18B H 0.900565 0.607287 0.398582 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6842(6) 0.4860(4) 0.5238(4) 0.0329(18) Uani 1 1 d . . . . .
C20 C 0.7304(6) 0.4629(4) 0.5874(4) 0.0370(19) Uani 1 1 d . . . . .
H20 H 0.697278 0.454459 0.624646 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8228(6) 0.4523(5) 0.5967(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.852332 0.437967 0.640732 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8742(6) 0.4620(5) 0.5433(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.937673 0.453307 0.550091 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8317(6) 0.4843(4) 0.4813(4) 0.0340(18) Uani 1 1 d . . . . .
H23 H 0.866193 0.490553 0.444404 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7360(6) 0.4987(4) 0.4695(4) 0.0330(18) Uani 1 1 d . . . . .
C25 C 0.7001(6) 0.5238(4) 0.4019(4) 0.0320(17) Uani 1 1 d . . . . .
H25 H 0.735616 0.518429 0.365444 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5103(5) 0.5846(4) 0.3060(4) 0.0297(17) Uani 1 1 d . . . . .
C27 C 0.4735(6) 0.6092(4) 0.2358(4) 0.0347(18) Uani 1 1 d . . . . .
C28 C 0.3805(6) 0.6195(5) 0.2182(5) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.339775 0.608203 0.249657 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3485(7) 0.6465(6) 0.1539(6) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.285250 0.653901 0.140291 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4099(8) 0.6624(6) 0.1104(5) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.389415 0.681554 0.066362 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5022(6) 0.6506(5) 0.1307(5) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.5705(7) 0.6645(5) 0.0836(4) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.577453 0.624874 0.055247 0.053 Uiso 1 1 calc R U . . .
H32B H 0.547455 0.700480 0.051481 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7281(7) 0.6727(5) 0.0745(5) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.720061 0.706450 0.037404 0.052 Uiso 1 1 calc R U . . .
H33B H 0.718043 0.629102 0.052017 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8230(7) 0.6760(5) 0.1111(5) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.865959 0.661514 0.079778 0.055 Uiso 1 1 calc R U . . .
H34B H 0.838367 0.721742 0.125842 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6615(7) 0.7534(4) 0.1449(5) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.624714 0.780643 0.109063 0.051 Uiso 1 1 calc R U . . .
H35B H 0.724864 0.769681 0.150343 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6253(6) 0.7612(4) 0.2127(4) 0.0352(19) Uani 1 1 d . . . . .
H36A H 0.631338 0.807606 0.228061 0.042 Uiso 1 1 calc R U . . .
H36B H 0.559994 0.749379 0.206495 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6714(9) 0.9012(5) 0.3705(6) 0.060(3) Uani 1 1 d . . . . .
C38 C 0.7476(10) 0.9336(6) 0.4081(8) 0.071(4) Uani 1 1 d . . . . .
H38 H 0.743083 0.979224 0.417636 0.085 Uiso 1 1 calc R U . . .
C39 C 0.8265(10) 0.9022(6) 0.4307(7) 0.068(4) Uani 1 1 d . . . . .
C40 C 0.6864(8) 0.4808(5) 0.1249(5) 0.051(3) Uani 1 1 d . . . . .
C41 C 0.7478(9) 0.4414(5) 0.1657(6) 0.066(4) Uani 1 1 d . . . . .
H41 H 0.759751 0.398667 0.149397 0.080 Uiso 1 1 calc R U . . .
C42 C 0.7928(7) 0.4615(5) 0.2295(5) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.5095(15) 0.5928(8) 0.6453(9) 0.061(6) Uani 0.61(3) 1 d D . P C 1
H43A H 0.462903 0.562805 0.657855 0.091 Uiso 0.61(3) 1 d R U P C 1
H43B H 0.519733 0.628325 0.679595 0.091 Uiso 0.61(3) 1 d R U P C 1
H43C H 0.566323 0.568515 0.644535 0.091 Uiso 0.61(3) 1 d R U P C 1
C43A C 0.420(2) 0.628(2) 0.6239(16) 0.076(12) Uani 0.39(3) 1 d D . P C 2
H43D H 0.380029 0.664215 0.605377 0.114 Uiso 0.39(3) 1 d R U P C 2
H43E H 0.384589 0.588205 0.626967 0.114 Uiso 0.39(3) 1 d R U P C 2
H43F H 0.451149 0.640165 0.670287 0.114 Uiso 0.39(3) 1 d R U P C 2
O14 O 0.7876(9) 0.9283(5) 0.2299(6) 0.104(4) Uani 1 1 d . . . . .
O15 O 0.7970(9) 1.0309(7) 0.2613(6) 0.116(4) Uani 1 1 d . . . . .
O16 O 0.9120(10) 0.9638(8) 0.2846(10) 0.158(7) Uani 1 1 d . . . . .
N9 N 0.8355(11) 0.9742(8) 0.2579(7) 0.093(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.8638(8) 3_666 ?
Gd1 O1 2.322(6) . ?
Gd1 O2 2.342(6) . ?
Gd1 O5 2.376(5) 3_666 ?
Gd1 O5 2.382(5) . ?
Gd1 O6 2.358(6) . ?
Gd1 O13 2.417(7) . ?
Gd1 N1 2.531(7) . ?
Gd1 N5 2.540(7) . ?
Gd2 O3 2.423(6) . ?
Gd2 O4 2.322(6) . ?
Gd2 O8 2.299(5) . ?
Gd2 O9 2.367(6) . ?
Gd2 O10 2.398(6) . ?
Gd2 N2 2.535(6) . ?
Gd2 N3 2.537(7) . ?
Gd2 N4 2.621(7) . ?
Gd3 O4 2.315(5) . ?
Gd3 O7 2.442(6) . ?
Gd3 O8 2.302(6) . ?
Gd3 O11 2.413(6) . ?
Gd3 O12 2.348(6) . ?
Gd3 N6 2.533(7) . ?
Gd3 N7 2.534(7) . ?
Gd3 N8 2.608(7) . ?
F1 C1B 1.311(12) . ?
F2 C1B 1.319(12) . ?
F3 C1A 1.281(16) . ?
F4 C1A 1.335(15) . ?
F5 C1A 1.274(16) . ?
F6 C1B 1.273(11) . ?
F7 C1C 1.248(17) . ?
F8 C1C 1.242(18) . ?
F9 C1C 1.228(18) . ?
F10 C1D 1.26(2) . ?
F11 C1D 1.31(2) . ?
F12 C1D 1.32(2) . ?
O1 C1 1.333(12) . ?
O2 C8 1.265(10) . ?
O3 H3 0.80(13) . ?
O3 C16 1.444(12) . ?
O4 C18 1.411(10) . ?
O5 C19 1.339(10) . ?
O6 C26 1.258(10) . ?
O7 H7 0.8400 . ?
O7 C34 1.435(10) . ?
O8 C36 1.416(10) . ?
O9 C37 1.266(12) . ?
O10 C39 1.272(15) . ?
O11 C40 1.237(12) . ?
O12 C42 1.254(11) . ?
O13 H13 0.8698 . ?
O13 H13A 0.8701 . ?
O13 C43 1.322(17) . ?
O13 C43A 1.32(2) . ?
N1 N2 1.416(9) . ?
N1 C7 1.278(11) . ?
N2 C8 1.330(10) . ?
N3 C9 1.345(11) . ?
N3 C13 1.333(11) . ?
N4 C14 1.485(12) . ?
N4 C15 1.485(12) . ?
N4 C17 1.484(13) . ?
N5 N6 1.419(9) . ?
N5 C25 1.285(10) . ?
N6 C26 1.334(10) . ?
N7 C27 1.330(11) . ?
N7 C31 1.340(11) . ?
N8 C32 1.459(12) . ?
N8 C33 1.469(11) . ?
N8 C35 1.504(11) . ?
C1 C2 1.416(13) . ?
C1 C6 1.411(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9801 . ?
C1A H1AC 0.9800 . ?
C1A C39 1.498(17) . ?
C1B H1BA 0.9802 . ?
C1B H1BB 0.9798 . ?
C1B H1BC 0.9799 . ?
C1B C42 1.519(15) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9799 . ?
C1C H1CC 0.9800 . ?
C1C C37 1.41(2) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9802 . ?
C1D H1DC 0.9800 . ?
C1D C40 1.525(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.374(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(14) . ?
C6 C7 1.429(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.494(12) . ?
C9 C10 1.371(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.352(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(13) . ?
C13 C14 1.494(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.517(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.404(12) . ?
C19 C24 1.420(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.437(12) . ?
C24 C25 1.439(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.481(11) . ?
C27 C28 1.390(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(14) . ?
C31 C32 1.492(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.486(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.418(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.352(19) . ?
C40 C41 1.375(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9805 . ?
C43 H43C 0.9802 . ?
C43A H43D 0.9797 . ?
C43A H43E 0.9802 . ?
C43A H43F 0.9800 . ?
O14 N9 1.251(16) . ?
O15 N9 1.292(17) . ?
O16 N9 1.198(17) . ?

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 Gd1 125.64(16) . 3_666 ?
O1 Gd1 O2 115.4(2) . . ?
O1 Gd1 O5 158.8(2) . . ?
O1 Gd1 O5 90.7(2) . 3_666 ?
O1 Gd1 O6 76.6(2) . . ?
O1 Gd1 O13 75.9(3) . . ?
O1 Gd1 N1 70.5(2) . . ?
O1 Gd1 N5 129.1(2) . . ?
O2 Gd1 Gd1 107.07(14) . 3_666 ?
O2 Gd1 O5 138.12(18) . 3_666 ?
O2 Gd1 O5 74.56(19) . . ?
O2 Gd1 O6 131.03(19) . . ?
O2 Gd1 O13 75.6(2) . . ?
O2 Gd1 N1 63.1(2) . . ?
O2 Gd1 N5 77.0(2) . . ?
O5 Gd1 Gd1 35.64(13) . 3_666 ?
O5 Gd1 Gd1 35.76(13) 3_666 3_666 ?
O5 Gd1 O5 71.4(2) 3_666 . ?
O5 Gd1 O13 80.4(2) 3_666 . ?
O5 Gd1 O13 89.5(2) . . ?
O5 Gd1 N1 158.0(2) 3_666 . ?
O5 Gd1 N1 129.2(2) . . ?
O5 Gd1 N5 112.4(2) 3_666 . ?
O5 Gd1 N5 70.16(19) . . ?
O6 Gd1 Gd1 100.12(15) . 3_666 ?
O6 Gd1 O5 84.86(19) . 3_666 ?
O6 Gd1 O5 112.0(2) . . ?
O6 Gd1 O13 148.4(3) . . ?
O6 Gd1 N1 79.8(2) . . ?
O6 Gd1 N5 62.1(2) . . ?
O13 Gd1 Gd1 83.83(19) . 3_666 ?
O13 Gd1 N1 104.9(2) . . ?
O13 Gd1 N5 149.4(3) . . ?
N1 Gd1 Gd1 163.64(16) . 3_666 ?
N1 Gd1 N5 73.9(2) . . ?
N5 Gd1 Gd1 91.43(14) . 3_666 ?
O3 Gd2 N2 164.2(2) . . ?
O3 Gd2 N3 130.6(2) . . ?
O3 Gd2 N4 67.6(2) . . ?
O4 Gd2 O3 98.5(2) . . ?
O4 Gd2 O9 149.3(2) . . ?
O4 Gd2 O10 140.1(2) . . ?
O4 Gd2 N2 89.1(2) . . ?
O4 Gd2 N3 77.6(2) . . ?
O4 Gd2 N4 69.8(2) . . ?
O8 Gd2 O3 81.0(2) . . ?
O8 Gd2 O4 69.92(19) . . ?
O8 Gd2 O9 79.9(2) . . ?
O8 Gd2 O10 146.3(2) . . ?
O8 Gd2 N2 88.7(2) . . ?
O8 Gd2 N3 138.1(2) . . ?
O8 Gd2 N4 123.3(2) . . ?
O9 Gd2 O3 82.1(2) . . ?
O9 Gd2 O10 70.5(2) . . ?
O9 Gd2 N2 84.3(2) . . ?
O9 Gd2 N3 125.0(2) . . ?
O9 Gd2 N4 135.8(2) . . ?
O10 Gd2 O3 79.4(2) . . ?
O10 Gd2 N2 103.5(2) . . ?
O10 Gd2 N3 74.4(2) . . ?
O10 Gd2 N4 72.8(3) . . ?
N2 Gd2 N3 64.5(2) . . ?
N2 Gd2 N4 128.3(2) . . ?
N3 Gd2 N4 65.0(2) . . ?
O4 Gd3 O7 81.6(2) . . ?
O4 Gd3 O11 147.4(2) . . ?
O4 Gd3 O12 78.30(19) . . ?
O4 Gd3 N6 89.0(2) . . ?
O4 Gd3 N7 138.3(2) . . ?
O4 Gd3 N8 124.0(2) . . ?
O7 Gd3 N6 164.6(2) . . ?
O7 Gd3 N7 130.2(2) . . ?
O7 Gd3 N8 66.4(2) . . ?
O8 Gd3 O4 69.97(19) . . ?
O8 Gd3 O7 98.7(2) . . ?
O8 Gd3 O11 140.7(2) . . ?
O8 Gd3 O12 148.04(19) . . ?
O8 Gd3 N6 89.4(2) . . ?
O8 Gd3 N7 77.9(2) . . ?
O8 Gd3 N8 71.1(2) . . ?
O11 Gd3 O7 82.1(2) . . ?
O11 Gd3 N6 99.9(2) . . ?
O11 Gd3 N7 72.3(2) . . ?
O11 Gd3 N8 73.5(2) . . ?
O12 Gd3 O7 80.0(2) . . ?
O12 Gd3 O11 71.2(2) . . ?
O12 Gd3 N6 86.3(2) . . ?
O12 Gd3 N7 127.2(2) . . ?
O12 Gd3 N8 133.7(2) . . ?
N6 Gd3 N7 64.2(2) . . ?
N6 Gd3 N8 128.9(2) . . ?
N7 Gd3 N8 65.6(2) . . ?
C1 O1 Gd1 128.0(6) . . ?
C8 O2 Gd1 118.5(5) . . ?
Gd2 O3 H3 127(9) . . ?
C16 O3 Gd2 120.3(6) . . ?
C16 O3 H3 100(9) . . ?
Gd3 O4 Gd2 109.4(2) . . ?
C18 O4 Gd2 118.8(5) . . ?
C18 O4 Gd3 128.9(5) . . ?
Gd1 O5 Gd1 108.6(2) 3_666 . ?
C19 O5 Gd1 123.9(5) . 3_666 ?
C19 O5 Gd1 127.1(5) . . ?
C26 O6 Gd1 117.9(5) . . ?
Gd3 O7 H7 127.8 . . ?
C34 O7 Gd3 122.3(5) . . ?
C34 O7 H7 109.5 . . ?
Gd2 O8 Gd3 110.6(2) . . ?
C36 O8 Gd2 127.7(5) . . ?
C36 O8 Gd3 117.8(5) . . ?
C37 O9 Gd2 139.8(8) . . ?
C39 O10 Gd2 134.0(8) . . ?
C40 O11 Gd3 135.5(7) . . ?
C42 O12 Gd3 137.0(6) . . ?
Gd1 O13 H13 104.1 . . ?
Gd1 O13 H13A 100.4 . . ?
C43 O13 Gd1 133.0(10) . . ?
C43 O13 H13 103.7 . . ?
C43A O13 Gd1 146.4(16) . . ?
C43A O13 H13A 99.6 . . ?
N2 N1 Gd1 115.2(4) . . ?
C7 N1 Gd1 128.5(6) . . ?
C7 N1 N2 116.1(7) . . ?
N1 N2 Gd2 128.6(5) . . ?
C8 N2 Gd2 120.1(5) . . ?
C8 N2 N1 108.7(6) . . ?
C9 N3 Gd2 119.8(5) . . ?
C13 N3 Gd2 121.8(6) . . ?
C13 N3 C9 117.6(8) . . ?
C14 N4 Gd2 109.4(6) . . ?
C15 N4 Gd2 109.4(6) . . ?
C15 N4 C14 108.2(7) . . ?
C17 N4 Gd2 107.6(5) . . ?
C17 N4 C14 111.2(8) . . ?
C17 N4 C15 111.1(8) . . ?
N6 N5 Gd1 114.7(5) . . ?
C25 N5 Gd1 130.1(5) . . ?
C25 N5 N6 115.0(7) . . ?
N5 N6 Gd3 129.3(5) . . ?
C26 N6 Gd3 120.6(5) . . ?
C26 N6 N5 108.2(6) . . ?
C27 N7 Gd3 120.1(5) . . ?
C27 N7 C31 119.7(8) . . ?
C31 N7 Gd3 120.0(6) . . ?
C32 N8 Gd3 111.2(5) . . ?
C32 N8 C33 108.9(7) . . ?
C32 N8 C35 112.1(7) . . ?
C33 N8 Gd3 109.3(5) . . ?
C33 N8 C35 110.2(7) . . ?
C35 N8 Gd3 105.1(5) . . ?
O1 C1 C2 121.0(9) . . ?
O1 C1 C6 121.6(8) . . ?
C6 C1 C2 117.5(9) . . ?
F3 C1A F4 106.7(13) . . ?
F3 C1A C39 106.5(13) . . ?
F4 C1A C39 114.0(14) . . ?
F5 C1A F3 112.9(16) . . ?
F5 C1A F4 107.0(14) . . ?
F5 C1A C39 109.8(14) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C39 C1A H1AA 109.4 . . ?
C39 C1A H1AB 109.7 . . ?
C39 C1A H1AC 109.4 . . ?
F1 C1B F2 108.7(11) . . ?
F1 C1B C42 108.5(10) . . ?
F2 C1B C42 107.4(10) . . ?
F6 C1B F1 108.8(11) . . ?
F6 C1B F2 110.7(11) . . ?
F6 C1B C42 112.7(10) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.4 . . ?
H1BB C1B H1BC 109.5 . . ?
C42 C1B H1BA 109.5 . . ?
C42 C1B H1BB 109.7 . . ?
C42 C1B H1BC 109.2 . . ?
F7 C1C C37 118.4(19) . . ?
F8 C1C F7 108.0(18) . . ?
F8 C1C C37 109.2(17) . . ?
F9 C1C F7 107.1(18) . . ?
F9 C1C F8 106(2) . . ?
F9 C1C C37 107.6(19) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C37 C1C H1CA 110.3 . . ?
C37 C1C H1CB 109.7 . . ?
C37 C1C H1CC 108.4 . . ?
F10 C1D F11 107.9(16) . . ?
F10 C1D F12 105.2(15) . . ?
F10 C1D C40 115.8(16) . . ?
F11 C1D F12 102.1(15) . . ?
F11 C1D C40 113.9(15) . . ?
F12 C1D C40 110.7(15) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C40 C1D H1DA 109.4 . . ?
C40 C1D H1DB 109.5 . . ?
C40 C1D H1DC 109.5 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(10) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 118.2(9) . . ?
C1 C6 C7 124.0(9) . . ?
C5 C6 C7 117.5(9) . . ?
N1 C7 C6 124.8(8) . . ?
N1 C7 H7A 117.6 . . ?
C6 C7 H7A 117.6 . . ?
O2 C8 N2 126.4(8) . . ?
O2 C8 C9 116.8(7) . . ?
N2 C8 C9 116.8(7) . . ?
N3 C9 C8 117.0(7) . . ?
N3 C9 C10 123.2(8) . . ?
C10 C9 C8 119.8(8) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(9) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(9) . . ?
C13 C12 H12 120.2 . . ?
N3 C13 C12 122.2(9) . . ?
N3 C13 C14 115.3(8) . . ?
C12 C13 C14 122.5(9) . . ?
N4 C14 C13 113.2(8) . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 C16 110.5(8) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
O3 C16 C15 110.0(8) . . ?
O3 C16 H16A 109.7 . . ?
O3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
N4 C17 C18 112.9(7) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O4 C18 C17 110.3(7) . . ?
O4 C18 H18A 109.6 . . ?
O4 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C20 120.6(7) . . ?
O5 C19 C24 121.5(7) . . ?
C20 C19 C24 117.9(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(8) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(8) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 118.4(7) . . ?
C19 C24 C25 125.3(8) . . ?
C23 C24 C25 116.3(8) . . ?
N5 C25 C24 123.8(8) . . ?
N5 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
O6 C26 N6 125.7(7) . . ?
O6 C26 C27 118.2(7) . . ?
N6 C26 C27 116.1(7) . . ?
N7 C27 C26 117.9(7) . . ?
N7 C27 C28 122.2(8) . . ?
C28 C27 C26 119.8(8) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(9) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(10) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(9) . . ?
C31 C30 H30 119.9 . . ?
N7 C31 C30 120.7(9) . . ?
N7 C31 C32 117.6(8) . . ?
C30 C31 C32 121.6(8) . . ?
N8 C32 C31 113.3(7) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N8 C33 H33A 108.9 . . ?
N8 C33 H33B 108.9 . . ?
N8 C33 C34 113.4(8) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
O7 C34 C33 108.2(8) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
N8 C35 C36 112.6(7) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
O8 C36 C35 109.9(7) . . ?
O8 C36 H36A 109.7 . . ?
O8 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O9 C37 C1C 120.3(12) . . ?
O9 C37 C38 122.9(12) . . ?
C1C C37 C38 116.8(11) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.5(11) . . ?
C39 C38 H38 118.7 . . ?
O10 C39 C1A 118.1(13) . . ?
O10 C39 C38 128.5(11) . . ?
C38 C39 C1A 113.4(11) . . ?
O11 C40 C1D 117.6(10) . . ?
O11 C40 C41 126.8(9) . . ?
C41 C40 C1D 115.5(10) . . ?
C40 C41 H41 118.7 . . ?
C40 C41 C42 122.5(10) . . ?
C42 C41 H41 118.7 . . ?
O12 C42 C1B 112.7(8) . . ?
O12 C42 C41 126.8(9) . . ?
C41 C42 C1B 120.5(9) . . ?
O13 C43 H43A 109.9 . . ?
O13 C43 H43B 109.4 . . ?
O13 C43 H43C 109.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C43A H43D 109.9 . . ?
O13 C43A H43E 109.9 . . ?
O13 C43A H43F 108.6 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.4 . . ?
O14 N9 O15 117.5(15) . . ?
O16 N9 O14 120.0(17) . . ?
O16 N9 O15 122.3(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 C2 131.1(9) . . . . ?
Gd1 O1 C1 C6 -48.3(14) . . . . ?
Gd1 O2 C8 N2 25.3(11) . . . . ?
Gd1 O2 C8 C9 -153.7(5) . . . . ?
Gd1 O5 C19 C20 -56.2(10) 3_666 . . . ?
Gd1 O5 C19 C20 131.7(7) . . . . ?
Gd1 O5 C19 C24 -49.1(10) . . . . ?
Gd1 O5 C19 C24 123.0(7) 3_666 . . . ?
Gd1 O6 C26 N6 30.1(10) . . . . ?
Gd1 O6 C26 C27 -150.2(6) . . . . ?
Gd1 N1 N2 Gd2 142.0(4) . . . . ?
Gd1 N1 N2 C8 -19.5(7) . . . . ?
Gd1 N1 C7 C6 4.3(14) . . . . ?
Gd1 N5 N6 Gd3 141.0(4) . . . . ?
Gd1 N5 N6 C26 -22.9(7) . . . . ?
Gd1 N5 C25 C24 6.9(12) . . . . ?
Gd2 O3 C16 C15 -34.9(11) . . . . ?
Gd2 O4 C18 C17 -45.3(9) . . . . ?
Gd2 O8 C36 C35 110.5(7) . . . . ?
Gd2 O9 C37 C1C -173.8(12) . . . . ?
Gd2 O9 C37 C38 6.0(19) . . . . ?
Gd2 O10 C39 C1A -164.1(8) . . . . ?
Gd2 O10 C39 C38 18(2) . . . . ?
Gd2 N2 C8 O2 -165.5(6) . . . . ?
Gd2 N2 C8 C9 13.4(9) . . . . ?
Gd2 N3 C9 C8 -6.1(10) . . . . ?
Gd2 N3 C9 C10 171.9(7) . . . . ?
Gd2 N3 C13 C12 -170.9(7) . . . . ?
Gd2 N3 C13 C14 9.1(11) . . . . ?
Gd2 N4 C14 C13 44.1(10) . . . . ?
Gd2 N4 C15 C16 -44.8(10) . . . . ?
Gd2 N4 C17 C18 -32.7(9) . . . . ?
Gd3 O4 C18 C17 112.9(7) . . . . ?
Gd3 O7 C34 C33 -30.6(10) . . . . ?
Gd3 O8 C36 C35 -45.2(8) . . . . ?
Gd3 O11 C40 C1D -176.6(8) . . . . ?
Gd3 O11 C40 C41 6.0(19) . . . . ?
Gd3 O12 C42 C1B 178.3(6) . . . . ?
Gd3 O12 C42 C41 -1.5(18) . . . . ?
Gd3 N6 C26 O6 -168.4(6) . . . . ?
Gd3 N6 C26 C27 11.9(9) . . . . ?
Gd3 N7 C27 C26 -1.3(10) . . . . ?
Gd3 N7 C27 C28 174.6(7) . . . . ?
Gd3 N7 C31 C30 -174.2(7) . . . . ?
Gd3 N7 C31 C32 7.6(11) . . . . ?
Gd3 N8 C32 C31 39.4(9) . . . . ?
Gd3 N8 C33 C34 -45.7(9) . . . . ?
Gd3 N8 C35 C36 -37.6(9) . . . . ?
F1 C1B C42 O12 66.3(12) . . . . ?
F1 C1B C42 C41 -113.9(13) . . . . ?
F2 C1B C42 O12 -51.0(13) . . . . ?
F2 C1B C42 C41 128.8(12) . . . . ?
F3 C1A C39 O10 -86.2(16) . . . . ?
F3 C1A C39 C38 92.2(16) . . . . ?
F4 C1A C39 O10 156.4(13) . . . . ?
F4 C1A C39 C38 -25.2(18) . . . . ?
F5 C1A C39 O10 36.3(18) . . . . ?
F5 C1A C39 C38 -145.3(15) . . . . ?
F6 C1B C42 O12 -173.2(10) . . . . ?
F6 C1B C42 C41 6.6(17) . . . . ?
F7 C1C C37 O9 175.3(16) . . . . ?
F7 C1C C37 C38 -5(2) . . . . ?
F8 C1C C37 O9 51(2) . . . . ?
F8 C1C C37 C38 -128.6(17) . . . . ?
F9 C1C C37 O9 -63(2) . . . . ?
F9 C1C C37 C38 116.9(17) . . . . ?
F10 C1D C40 O11 -3(2) . . . . ?
F10 C1D C40 C41 175.2(16) . . . . ?
F11 C1D C40 O11 -128.5(16) . . . . ?
F11 C1D C40 C41 49(2) . . . . ?
F12 C1D C40 O11 117.1(16) . . . . ?
F12 C1D C40 C41 -65.2(18) . . . . ?
O1 C1 C2 C3 -179.1(11) . . . . ?
O1 C1 C6 C5 -175.6(10) . . . . ?
O1 C1 C6 C7 -1.2(16) . . . . ?
O2 C8 C9 N3 174.3(7) . . . . ?
O2 C8 C9 C10 -3.8(12) . . . . ?
O5 C19 C20 C21 178.6(8) . . . . ?
O5 C19 C24 C23 -176.2(7) . . . . ?
O5 C19 C24 C25 2.2(13) . . . . ?
O6 C26 C27 N7 173.4(8) . . . . ?
O6 C26 C27 C28 -2.7(12) . . . . ?
O9 C37 C38 C39 -7(2) . . . . ?
O11 C40 C41 C42 -3(2) . . . . ?
N1 N2 C8 O2 -2.2(11) . . . . ?
N1 N2 C8 C9 176.8(7) . . . . ?
N2 N1 C7 C6 179.0(9) . . . . ?
N2 C8 C9 N3 -4.8(11) . . . . ?
N2 C8 C9 C10 177.1(8) . . . . ?
N3 C9 C10 C11 -1.1(14) . . . . ?
N3 C13 C14 N4 -36.8(12) . . . . ?
N4 C15 C16 O3 52.9(12) . . . . ?
N4 C17 C18 O4 51.6(10) . . . . ?
N5 N6 C26 O6 -2.8(11) . . . . ?
N5 N6 C26 C27 177.5(7) . . . . ?
N6 N5 C25 C24 -179.2(7) . . . . ?
N6 C26 C27 N7 -6.9(11) . . . . ?
N6 C26 C27 C28 177.1(8) . . . . ?
N7 C27 C28 C29 0.0(15) . . . . ?
N7 C31 C32 N8 -32.6(12) . . . . ?
N8 C33 C34 O7 50.4(10) . . . . ?
N8 C35 C36 O8 56.0(10) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C1 C6 C7 N1 21.8(16) . . . . ?
C1C C37 C38 C39 173.1(15) . . . . ?
C1D C40 C41 C42 179.6(12) . . . . ?
C2 C1 C6 C5 5.0(16) . . . . ?
C2 C1 C6 C7 179.4(10) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C1 -7.0(17) . . . . ?
C4 C5 C6 C7 178.3(11) . . . . ?
C5 C6 C7 N1 -163.8(10) . . . . ?
C6 C1 C2 C3 0.3(18) . . . . ?
C7 N1 N2 Gd2 -33.4(10) . . . . ?
C7 N1 N2 C8 165.1(8) . . . . ?
C8 C9 C10 C11 176.9(8) . . . . ?
C9 N3 C13 C12 -0.6(13) . . . . ?
C9 N3 C13 C14 179.3(8) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C10 C11 C12 C13 1.1(15) . . . . ?
C11 C12 C13 N3 -0.6(15) . . . . ?
C11 C12 C13 C14 179.4(10) . . . . ?
C12 C13 C14 N4 143.1(9) . . . . ?
C13 N3 C9 C8 -176.5(7) . . . . ?
C13 N3 C9 C10 1.5(13) . . . . ?
C14 N4 C15 C16 -163.9(9) . . . . ?
C14 N4 C17 C18 87.0(9) . . . . ?
C15 N4 C14 C13 163.2(9) . . . . ?
C15 N4 C17 C18 -152.4(8) . . . . ?
C17 N4 C14 C13 -74.5(10) . . . . ?
C17 N4 C15 C16 73.8(10) . . . . ?
C19 C20 C21 C22 -1.9(15) . . . . ?
C19 C24 C25 N5 18.2(13) . . . . ?
C20 C19 C24 C23 3.0(12) . . . . ?
C20 C19 C24 C25 -178.6(8) . . . . ?
C20 C21 C22 C23 1.8(15) . . . . ?
C21 C22 C23 C24 0.7(14) . . . . ?
C22 C23 C24 C19 -3.2(13) . . . . ?
C22 C23 C24 C25 178.3(8) . . . . ?
C23 C24 C25 N5 -163.3(8) . . . . ?
C24 C19 C20 C21 -0.6(13) . . . . ?
C25 N5 N6 Gd3 -33.8(9) . . . . ?
C25 N5 N6 C26 162.3(7) . . . . ?
C26 C27 C28 C29 175.8(9) . . . . ?
C27 N7 C31 C30 0.4(14) . . . . ?
C27 N7 C31 C32 -177.8(8) . . . . ?
C27 C28 C29 C30 -0.4(17) . . . . ?
C28 C29 C30 C31 0.8(17) . . . . ?
C29 C30 C31 N7 -0.8(16) . . . . ?
C29 C30 C31 C32 177.3(10) . . . . ?
C30 C31 C32 N8 149.2(9) . . . . ?
C31 N7 C27 C26 -175.9(8) . . . . ?
C31 N7 C27 C28 0.0(13) . . . . ?
C32 N8 C33 C34 -167.4(8) . . . . ?
C32 N8 C35 C36 83.3(9) . . . . ?
C33 N8 C32 C31 160.0(8) . . . . ?
C33 N8 C35 C36 -155.3(8) . . . . ?
C35 N8 C32 C31 -77.9(9) . . . . ?
C35 N8 C33 C34 69.3(9) . . . . ?
C37 C38 C39 O10 -5(2) . . . . ?
C37 C38 C39 C1A 176.9(12) . . . . ?
C40 C41 C42 O12 1(2) . . . . ?
C40 C41 C42 C1B -179.1(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.140 0.202 0.421 151.4 39.9 '1 CH3OH,2 H2O'
2 -0.140 0.298 0.921 151.4 39.9 '1 CH3OH,2 H2O'
3 0.140 0.702 0.079 151.4 43.5 '1 CH3OH,2 H2O'
4 0.140 0.798 0.579 151.4 43.5 '1 CH3OH,2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.180
_oxdiff_exptl_absorpt_empirical_full_min 0.400
_vrf_PLAT420_aj1863              
;
PROBLEM: D-H Bond Without Acceptor O5 --H5 . Please Check  
RESPONSE: The acceptor moiety of D-H belongs to lattice solvent molecule 
which is involved in disorder and therefore squeezed.
;
_vrf_PLAT910_aj1863              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
_vrf_PLAT971_aj1863              
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Gd3             3.47 eA-3  
RESPONSE: The residual density is around the heavy metal atom, which might be 
caused by the improper absorption correction or the highly polarized electron 
densities.
;
_vrf_PLAT973_aj1863              
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd2       2.07 eA-3  
RESPONSE: The residual density is around the heavy metal atom, which might be 
caused by the improper absorption correction or the highly polarized electron 
densities.
;
####################################################################### 
# 
# 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_aj1860
_database_code_depnum_ccdc_archive 'CCDC 2263148'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;Indian Institute Of Technology Kanpur
India
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H100 Er6 F12 N16 O26, 2(N O3), 2(C H4 O)'
_chemical_formula_sum            'C96 H108 Er6 F12 N18 O34'
_chemical_formula_weight         3289.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOFEr
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'
Er Er -0.2586 4.9576 '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                   14.8051(4)
_cell_length_b                   20.1675(5)
_cell_length_c                   19.4036(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.575(2)
_cell_angle_gamma                90
_cell_volume                     5743.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20294
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      2.6180
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.942
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  93.00   0.50   72.24    --    7.10  57.00  60.00  232
  2  ω     51.00  93.00   0.50   72.24    --    7.10  77.00-120.00   84
  3  ω     63.00  96.00   0.50   72.24    --    7.10  77.00 150.00   66
  4  ω    -36.00   5.00   0.50   72.24    --   -7.50  57.00-120.00   82
  5  ω    -96.00 -33.00   0.50   72.24    --   -7.50 -19.00-150.00  126
  6  ω    -10.00  30.00   0.50   72.24    --   -7.50 -19.00-150.00   80
  7  ω     19.00  44.00   0.50   72.24    --   -7.50  57.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470605000
_diffrn_orient_matrix_UB_12      0.0017940000
_diffrn_orient_matrix_UB_13      -0.0128440000
_diffrn_orient_matrix_UB_21      0.0027623000
_diffrn_orient_matrix_UB_22      -0.0311774000
_diffrn_orient_matrix_UB_23      -0.0165098000
_diffrn_orient_matrix_UB_31      -0.0106206000
_diffrn_orient_matrix_UB_32      -0.0161497000
_diffrn_orient_matrix_UB_33      0.0303970000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9918
_reflns_number_total             13457
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.521
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13457
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.060
_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)+(0.0598P)²+99.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O17-C44
 1.43 with sigma of 0.02
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
 O13-C43 \\sim O13-C43A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F3 \\sim F4 \\sim F5 \\sim C1A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
F7 \\sim F8 \\sim F9 \\sim C1C: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
F10 \\sim F11 \\sim F12 \\sim C1D: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
Uanis(C43) = Uanis(C43A)
4. Rigid body (RIGU) restrains
 F3, F4, F5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, F11, F12, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(2)
 Sof(H13A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(H13)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
6.a Riding coordinates:
 O13(H13A), O13(H13), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1D(H1DA,H1DB,H1DC)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C38(H38), C41(H41)
6.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C44(H44A,H44B,H44C)
6.e Idealised tetrahedral OH refined as rotating group:
 O7(H7), O17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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
Er1 Er 0.51373(3) 0.58788(2) 0.46781(2) 0.02812(11) Uani 1 1 d . . . . .
Er2 Er 0.77676(3) 0.74828(2) 0.36190(2) 0.02851(11) Uani 1 1 d . . . . .
Er3 Er 0.70374(3) 0.61380(2) 0.23505(2) 0.02726(11) Uani 1 1 d . . . . .
F1 F 0.8268(12) 0.4000(7) 0.3284(7) 0.098(6) Uani 0.619(12) 1 d D . P A 1
F2 F 0.9346(9) 0.4495(7) 0.2913(9) 0.102(6) Uani 0.619(12) 1 d D . P A 1
F3 F 0.9019(13) 1.0027(9) 0.4430(10) 0.101(4) Uani 0.479(13) 1 d D U P B 1
F4 F 0.9802(13) 0.9174(9) 0.4667(11) 0.102(4) Uani 0.479(13) 1 d D U P B 1
F5 F 0.8893(13) 0.9499(9) 0.5331(11) 0.101(4) Uani 0.479(13) 1 d D U P B 1
F6 F 0.8755(10) 0.3647(6) 0.2388(8) 0.092(5) Uani 0.619(12) 1 d D . P A 1
F7 F 0.5840(19) 0.4904(12) 0.0257(12) 0.122(6) Uani 0.381(12) 1 d D U P A 2
F8 F 0.607(2) 0.3952(12) 0.0603(11) 0.122(6) Uani 0.381(12) 1 d D U P A 2
F9 F 0.7018(19) 0.4431(13) 0.0141(11) 0.122(6) Uani 0.381(12) 1 d D U P A 2
F10 F 0.5942(17) 0.9920(10) 0.3806(15) 0.158(7) Uani 0.521(13) 1 d D U P B 2
F11 F 0.5321(19) 0.9054(10) 0.3802(16) 0.160(7) Uani 0.521(13) 1 d D U P B 2
F12 F 0.5741(19) 0.9375(11) 0.2959(15) 0.159(7) Uani 0.521(13) 1 d D U P B 2
O1 O 0.3966(5) 0.6629(4) 0.4501(4) 0.0431(18) Uani 1 1 d . . . . .
O2 O 0.6486(5) 0.6281(3) 0.5242(3) 0.0325(15) Uani 1 1 d . . . . .
O3 O 0.8391(5) 0.8102(4) 0.2749(4) 0.0410(17) Uani 1 1 d . . . . .
H3 H 0.828(9) 0.859(7) 0.273(7) 0.061 Uiso 1 1 d . U . . .
O4 O 0.8073(4) 0.6442(3) 0.3264(3) 0.0280(13) Uani 1 1 d . . . . .
O5 O 0.5923(4) 0.4948(3) 0.5167(3) 0.0312(14) Uani 1 1 d . . . . .
O6 O 0.4591(4) 0.5750(3) 0.3518(3) 0.0338(15) Uani 1 1 d . . . . .
O7 O 0.8324(5) 0.6307(4) 0.1744(4) 0.0389(16) Uani 1 1 d . . . . .
H7 H 0.882390 0.610422 0.180888 0.058 Uiso 1 1 calc R U . . .
O8 O 0.6781(4) 0.7191(3) 0.2672(3) 0.0289(13) Uani 1 1 d . . . . .
O9 O 0.6776(5) 0.8377(3) 0.3533(4) 0.0382(16) Uani 1 1 d . . . . .
O10 O 0.8455(5) 0.8367(4) 0.4302(4) 0.0455(18) Uani 1 1 d . . . . .
O11 O 0.6625(5) 0.5392(4) 0.1422(3) 0.0380(16) Uani 1 1 d . . . . .
O12 O 0.7833(4) 0.5161(3) 0.2596(3) 0.0318(14) Uani 1 1 d . . . . .
O13 O 0.4810(6) 0.6170(4) 0.5805(4) 0.051(2) Uani 1 1 d D . . . .
H13A H 0.515038 0.581963 0.608676 0.076 Uiso 0.316(19) 1 d R U P C 2
H13 H 0.414438 0.610503 0.578206 0.076 Uiso 0.684(19) 1 d R U P C 1
N1 N 0.5718(5) 0.6920(4) 0.4197(4) 0.0306(17) Uani 1 1 d . . . . .
N2 N 0.6672(5) 0.7009(4) 0.4356(4) 0.0260(16) Uani 1 1 d . . . . .
N3 N 0.8488(6) 0.6982(4) 0.4735(4) 0.0352(18) Uani 1 1 d . . . . .
N4 N 0.9520(5) 0.7340(4) 0.3711(5) 0.0365(19) Uani 1 1 d . . . . .
N5 N 0.6254(5) 0.5523(4) 0.3897(4) 0.0240(15) Uani 1 1 d . . . . .
N6 N 0.6034(5) 0.5725(4) 0.3190(4) 0.0259(16) Uani 1 1 d . . . . .
N7 N 0.5366(6) 0.6250(4) 0.1954(4) 0.0298(17) Uani 1 1 d . . . . .
N8 N 0.6662(6) 0.6835(4) 0.1238(4) 0.0339(18) Uani 1 1 d . . . . .
C1 C 0.3691(8) 0.6985(6) 0.3927(6) 0.046(3) Uani 1 1 d . . . . .
C1A C 0.9017(11) 0.9426(7) 0.4688(9) 0.101(4) Uani 1 1 d D U . . .
H1AA H 0.883702 0.956844 0.513328 0.152 Uiso 0.521(13) 1 d R U P B 2
H1AB H 0.909482 0.981574 0.440008 0.152 Uiso 0.521(13) 1 d R U P B 2
H1AC H 0.959352 0.918174 0.477198 0.152 Uiso 0.521(13) 1 d R U P B 2
C1B C 0.8615(8) 0.4164(6) 0.2729(6) 0.057(3) Uani 1 1 d D . . . .
H1BA H 0.880710 0.381626 0.242673 0.085 Uiso 0.381(12) 1 d R U P A 2
H1BB H 0.832920 0.396056 0.310493 0.085 Uiso 0.381(12) 1 d R U P A 2
H1BC H 0.914770 0.442166 0.292753 0.085 Uiso 0.381(12) 1 d R U P A 2
C1C C 0.6440(14) 0.4530(9) 0.0582(8) 0.122(6) Uani 1 1 d D U . . .
H1CA H 0.624438 0.407492 0.065926 0.183 Uiso 0.619(12) 1 d R U P A 1
H1CB H 0.688988 0.452622 0.025306 0.183 Uiso 0.619(12) 1 d R U P A 1
H1CC H 0.591238 0.479592 0.039086 0.183 Uiso 0.619(12) 1 d R U P A 1
C1D C 0.5935(18) 0.9356(9) 0.3577(13) 0.159(7) Uani 1 1 d D U . . .
H1DA H 0.600865 0.978319 0.381815 0.238 Uiso 0.479(13) 1 d R U P B 1
H1DB H 0.543615 0.910799 0.374265 0.238 Uiso 0.479(13) 1 d R U P B 1
H1DC H 0.579234 0.943169 0.307545 0.238 Uiso 0.479(13) 1 d R U P B 1
C2 C 0.2763(8) 0.7026(7) 0.3665(8) 0.060(4) Uani 1 1 d . . . . .
H2 H 0.232489 0.681130 0.390324 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2476(9) 0.7384(8) 0.3050(8) 0.066(4) Uani 1 1 d . . . . .
H3A H 0.185617 0.736418 0.284780 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3067(9) 0.7753(7) 0.2748(8) 0.064(4) Uani 1 1 d . . . . .
H4 H 0.285633 0.802699 0.236220 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3977(8) 0.7731(6) 0.2999(7) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.439009 0.799520 0.278197 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4316(7) 0.7332(5) 0.3565(6) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.5284(7) 0.7344(5) 0.3788(6) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.562614 0.769211 0.361837 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6966(6) 0.6647(4) 0.4901(5) 0.0288(19) Uani 1 1 d . . . . .
C9 C 0.7978(7) 0.6650(5) 0.5139(5) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.8320(7) 0.6311(5) 0.5723(5) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.792940 0.609790 0.600582 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9257(8) 0.6289(6) 0.5890(6) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.952274 0.603792 0.627904 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9797(8) 0.6625(6) 0.5500(6) 0.049(3) Uani 1 1 d . . . . .
H12 H 1.043898 0.663013 0.562475 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9392(7) 0.6968(5) 0.4906(5) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.9940(7) 0.7353(6) 0.4444(6) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.999417 0.781881 0.460492 0.052 Uiso 1 1 calc R U . . .
H14B H 1.056088 0.716379 0.447900 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9903(7) 0.7901(6) 0.3333(6) 0.047(3) Uani 1 1 d . . . . .
H15A H 1.053417 0.779236 0.325531 0.056 Uiso 1 1 calc R U . . .
H15B H 0.992382 0.830674 0.362178 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9331(8) 0.8026(6) 0.2646(6) 0.046(3) Uani 1 1 d . . . . .
H16A H 0.954485 0.843342 0.243210 0.056 Uiso 1 1 calc R U . . .
H16B H 0.939268 0.765058 0.232705 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9674(7) 0.6693(5) 0.3370(6) 0.040(2) Uani 1 1 d . . . . .
H17A H 1.028356 0.652128 0.355754 0.047 Uiso 1 1 calc R U . . .
H17B H 0.966831 0.676656 0.286450 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8960(6) 0.6177(5) 0.3479(5) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.905375 0.577411 0.320603 0.041 Uiso 1 1 calc R U . . .
H18B H 0.901832 0.605230 0.397658 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6830(6) 0.4864(4) 0.5263(5) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.7273(7) 0.4650(5) 0.5899(5) 0.037(2) Uani 1 1 d . . . . .
H20 H 0.693037 0.458359 0.627403 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8198(8) 0.4531(6) 0.6001(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.847967 0.439436 0.644641 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8728(7) 0.4607(5) 0.5463(6) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.936211 0.451430 0.553200 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8303(7) 0.4820(5) 0.4833(5) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.865236 0.486719 0.445852 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7369(6) 0.4971(5) 0.4719(5) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.7027(7) 0.5223(5) 0.4028(5) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.738644 0.516385 0.366227 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5157(7) 0.5842(4) 0.3077(5) 0.030(2) Uani 1 1 d . . . . .
C27 C 0.4777(6) 0.6098(5) 0.2379(5) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.3843(8) 0.6175(6) 0.2206(6) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.343129 0.605081 0.251987 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3533(8) 0.6439(7) 0.1557(7) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.289865 0.649951 0.141734 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4148(9) 0.6611(6) 0.1122(6) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.394290 0.679564 0.067893 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5075(7) 0.6515(6) 0.1328(5) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.5781(7) 0.6672(6) 0.0857(5) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.584925 0.628445 0.055432 0.047 Uiso 1 1 calc R U . . .
H32B H 0.556500 0.704986 0.055330 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7359(8) 0.6724(5) 0.0773(5) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.730036 0.706867 0.040687 0.049 Uiso 1 1 calc R U . . .
H33B H 0.725361 0.628735 0.054340 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8315(8) 0.6743(6) 0.1162(5) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.876171 0.659377 0.085751 0.049 Uiso 1 1 calc R U . . .
H34B H 0.847474 0.719913 0.132223 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6691(8) 0.7542(5) 0.1492(6) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.733018 0.769885 0.155333 0.052 Uiso 1 1 calc R U . . .
H35B H 0.633983 0.782506 0.113504 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6308(7) 0.7620(5) 0.2167(5) 0.036(2) Uani 1 1 d . . . . .
H36A H 0.637708 0.808563 0.232748 0.044 Uiso 1 1 calc R U . . .
H36B H 0.565117 0.750964 0.209983 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6755(10) 0.8977(5) 0.3706(7) 0.053(3) Uani 1 1 d . . . . .
C38 C 0.7537(9) 0.9308(6) 0.4071(8) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.750999 0.977411 0.413681 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8295(10) 0.8987(6) 0.4318(6) 0.051(3) Uani 1 1 d . . . . .
C40 C 0.6872(10) 0.4834(6) 0.1261(6) 0.052(3) Uani 1 1 d . . . . .
C41 C 0.7472(10) 0.4418(6) 0.1660(7) 0.059(4) Uani 1 1 d . . . . .
H41 H 0.757437 0.398455 0.149499 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7932(8) 0.4621(5) 0.2305(6) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.5162(14) 0.5928(9) 0.6449(8) 0.053(4) Uani 0.684(19) 1 d D . P C 1
H43A H 0.477022 0.557181 0.658278 0.079 Uiso 0.684(19) 1 calc R U P C 1
H43B H 0.518978 0.628619 0.679293 0.079 Uiso 0.684(19) 1 calc R U P C 1
H43C H 0.577664 0.575484 0.642982 0.079 Uiso 0.684(19) 1 calc R U P C 1
C43A C 0.412(2) 0.6305(19) 0.6197(19) 0.053(4) Uani 0.316(19) 1 d D . P C 2
H43D H 0.353735 0.617372 0.593879 0.079 Uiso 0.316(19) 1 calc R U P C 2
H43E H 0.411579 0.678083 0.629804 0.079 Uiso 0.316(19) 1 calc R U P C 2
H43F H 0.422869 0.605614 0.663433 0.079 Uiso 0.316(19) 1 calc R U P C 2
O14 O 0.7773(8) 0.9259(5) 0.2325(6) 0.078(3) Uani 1 1 d . . . . .
O15 O 0.7921(9) 1.0279(6) 0.2634(6) 0.089(4) Uani 1 1 d . . . . .
O16 O 0.9101(9) 0.9633(6) 0.2788(9) 0.116(5) Uani 1 1 d . . . . .
N9 N 0.8271(9) 0.9715(7) 0.2568(7) 0.076(4) Uani 1 1 d . . . . .
O17 O 1.0053(7) 0.5863(6) 0.1896(7) 0.081(3) Uani 1 1 d D . . . .
H17 H 1.027909 0.548120 0.189962 0.122 Uiso 1 1 calc R U . . .
C44 C 1.0690(12) 0.6340(10) 0.1661(11) 0.106(7) Uani 1 1 d D . . . .
H44A H 1.060282 0.635716 0.115195 0.160 Uiso 1 1 calc R U . . .
H44B H 1.131615 0.620217 0.182635 0.160 Uiso 1 1 calc R U . . .
H44C H 1.057891 0.677962 0.184747 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.293(7) . ?
Er1 O2 2.294(7) . ?
Er1 O5 2.337(6) 3_666 ?
Er1 O5 2.342(7) . ?
Er1 O6 2.303(7) . ?
Er1 O13 2.375(7) . ?
Er1 N1 2.496(8) . ?
Er1 N5 2.491(7) . ?
Er2 O3 2.382(7) . ?
Er2 O4 2.273(6) . ?
Er2 O8 2.269(6) . ?
Er2 O9 2.317(7) . ?
Er2 O10 2.370(7) . ?
Er2 N2 2.489(7) . ?
Er2 N3 2.498(8) . ?
Er2 N4 2.594(8) . ?
Er3 O4 2.270(6) . ?
Er3 O7 2.392(7) . ?
Er3 O8 2.260(6) . ?
Er3 O11 2.365(7) . ?
Er3 O12 2.313(6) . ?
Er3 N6 2.489(7) . ?
Er3 N7 2.503(8) . ?
Er3 N8 2.576(8) . ?
F1 C1B 1.296(14) . ?
F2 C1B 1.282(14) . ?
F3 C1A 1.312(17) . ?
F4 C1A 1.274(17) . ?
F5 C1A 1.293(17) . ?
F6 C1B 1.264(13) . ?
F7 C1C 1.27(2) . ?
F8 C1C 1.29(2) . ?
F9 C1C 1.30(2) . ?
F10 C1D 1.22(2) . ?
F11 C1D 1.22(2) . ?
F12 C1D 1.20(2) . ?
O1 C1 1.342(14) . ?
O2 C8 1.270(11) . ?
O3 H3 1.00(14) . ?
O3 C16 1.441(13) . ?
O4 C18 1.428(11) . ?
O5 C19 1.341(11) . ?
O6 C26 1.288(12) . ?
O7 H7 0.8400 . ?
O7 C34 1.429(12) . ?
O8 C36 1.421(12) . ?
O9 C37 1.257(13) . ?
O10 C39 1.274(14) . ?
O11 C40 1.237(14) . ?
O12 C42 1.245(12) . ?
O13 H13A 0.9895 . ?
O13 H13 0.9899 . ?
O13 C43 1.378(18) . ?
O13 C43A 1.37(2) . ?
N1 N2 1.417(11) . ?
N1 C7 1.280(13) . ?
N2 C8 1.312(12) . ?
N3 C9 1.338(13) . ?
N3 C13 1.335(13) . ?
N4 C14 1.474(14) . ?
N4 C15 1.500(13) . ?
N4 C17 1.494(14) . ?
N5 N6 1.427(10) . ?
N5 C25 1.289(12) . ?
N6 C26 1.310(12) . ?
N7 C27 1.313(12) . ?
N7 C31 1.345(13) . ?
N8 C32 1.450(13) . ?
N8 C33 1.474(13) . ?
N8 C35 1.507(14) . ?
C1 C2 1.402(16) . ?
C1 C6 1.420(16) . ?
C1A H1AA 0.9801 . ?
C1A H1AB 0.9801 . ?
C1A H1AC 0.9799 . ?
C1A C39 1.497(18) . ?
C1B H1BA 0.9792 . ?
C1B H1BB 0.9802 . ?
C1B H1BC 0.9804 . ?
C1B C42 1.527(16) . ?
C1C H1CA 0.9795 . ?
C1C H1CB 0.9811 . ?
C1C H1CC 0.9802 . ?
C1C C40 1.516(18) . ?
C1D H1DA 0.9802 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9798 . ?
C1D C37 1.43(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(19) . ?
C3 H3A 0.9500 . ?
C3 C4 1.339(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(15) . ?
C6 C7 1.441(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.508(13) . ?
C9 C10 1.363(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.352(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(15) . ?
C13 C14 1.502(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.505(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.389(14) . ?
C19 C24 1.420(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(14) . ?
C24 C25 1.461(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.490(13) . ?
C27 C28 1.387(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(16) . ?
C31 C32 1.510(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.502(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.438(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.330(19) . ?
C40 C41 1.382(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
O14 N9 1.232(17) . ?
O15 N9 1.264(17) . ?
O16 N9 1.258(17) . ?
O17 H17 0.8400 . ?
O17 C44 1.461(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 115.6(3) . . ?
O1 Er1 O5 156.2(2) . . ?
O1 Er1 O5 89.0(2) . 3_666 ?
O1 Er1 O6 76.5(3) . . ?
O1 Er1 O13 74.5(3) . . ?
O1 Er1 N1 71.3(3) . . ?
O1 Er1 N5 130.4(3) . . ?
O2 Er1 O5 74.7(2) . . ?
O2 Er1 O5 138.4(2) . 3_666 ?
O2 Er1 O6 132.6(2) . . ?
O2 Er1 O13 75.2(3) . . ?
O2 Er1 N1 63.9(2) . . ?
O2 Er1 N5 77.6(2) . . ?
O5 Er1 O5 71.5(3) 3_666 . ?
O5 Er1 O13 88.6(3) . . ?
O5 Er1 O13 80.6(3) 3_666 . ?
O5 Er1 N1 156.8(2) 3_666 . ?
O5 Er1 N1 130.4(2) . . ?
O5 Er1 N5 71.4(2) . . ?
O5 Er1 N5 112.6(2) 3_666 . ?
O6 Er1 O5 83.7(2) . 3_666 ?
O6 Er1 O5 113.4(2) . . ?
O6 Er1 O13 147.1(3) . . ?
O6 Er1 N1 79.8(2) . . ?
O6 Er1 N5 63.2(2) . . ?
O13 Er1 N1 105.0(3) . . ?
O13 Er1 N5 149.7(3) . . ?
N5 Er1 N1 74.1(2) . . ?
O3 Er2 N2 161.9(3) . . ?
O3 Er2 N3 131.7(3) . . ?
O3 Er2 N4 68.3(3) . . ?
O4 Er2 O3 99.1(3) . . ?
O4 Er2 O9 147.8(2) . . ?
O4 Er2 O10 140.9(3) . . ?
O4 Er2 N2 89.5(2) . . ?
O4 Er2 N3 79.0(2) . . ?
O4 Er2 N4 71.4(3) . . ?
O8 Er2 O3 80.2(2) . . ?
O8 Er2 O4 69.4(2) . . ?
O8 Er2 O9 79.0(2) . . ?
O8 Er2 O10 146.2(2) . . ?
O8 Er2 N2 88.1(2) . . ?
O8 Er2 N3 138.9(2) . . ?
O8 Er2 N4 124.0(3) . . ?
O9 Er2 O3 80.9(3) . . ?
O9 Er2 O10 71.1(3) . . ?
O9 Er2 N2 83.4(2) . . ?
O9 Er2 N3 124.8(3) . . ?
O9 Er2 N4 135.2(3) . . ?
O10 Er2 O3 79.9(3) . . ?
O10 Er2 N2 103.4(3) . . ?
O10 Er2 N3 73.5(3) . . ?
O10 Er2 N4 72.1(3) . . ?
N2 Er2 N3 65.4(3) . . ?
N2 Er2 N4 129.7(3) . . ?
N3 Er2 N4 65.5(3) . . ?
O4 Er3 O7 81.1(2) . . ?
O4 Er3 O11 147.9(2) . . ?
O4 Er3 O12 78.2(2) . . ?
O4 Er3 N6 88.8(2) . . ?
O4 Er3 N7 139.0(2) . . ?
O4 Er3 N8 123.8(2) . . ?
O7 Er3 N6 162.3(2) . . ?
O7 Er3 N7 130.9(2) . . ?
O7 Er3 N8 66.9(3) . . ?
O8 Er3 O4 69.6(2) . . ?
O8 Er3 O7 100.2(2) . . ?
O8 Er3 O11 140.6(2) . . ?
O8 Er3 O12 147.5(2) . . ?
O8 Er3 N6 89.8(2) . . ?
O8 Er3 N7 78.7(2) . . ?
O8 Er3 N8 72.1(2) . . ?
O11 Er3 O7 81.8(3) . . ?
O11 Er3 N6 99.8(3) . . ?
O11 Er3 N7 71.2(2) . . ?
O11 Er3 N8 72.7(3) . . ?
O12 Er3 O7 78.8(2) . . ?
O12 Er3 O11 71.9(2) . . ?
O12 Er3 N6 84.9(2) . . ?
O12 Er3 N7 126.6(2) . . ?
O12 Er3 N8 133.3(2) . . ?
N6 Er3 N7 65.2(2) . . ?
N6 Er3 N8 130.6(3) . . ?
N7 Er3 N8 66.3(3) . . ?
C1 O1 Er1 128.2(7) . . ?
C8 O2 Er1 118.0(6) . . ?
Er2 O3 H3 118(8) . . ?
C16 O3 Er2 120.9(6) . . ?
C16 O3 H3 105(8) . . ?
Er3 O4 Er2 110.2(2) . . ?
C18 O4 Er2 118.0(5) . . ?
C18 O4 Er3 128.9(5) . . ?
Er1 O5 Er1 108.5(3) 3_666 . ?
C19 O5 Er1 124.7(6) . 3_666 ?
C19 O5 Er1 126.3(5) . . ?
C26 O6 Er1 117.3(6) . . ?
Er3 O7 H7 126.9 . . ?
C34 O7 Er3 123.4(6) . . ?
C34 O7 H7 109.5 . . ?
Er3 O8 Er2 110.7(3) . . ?
C36 O8 Er2 127.4(6) . . ?
C36 O8 Er3 117.8(6) . . ?
C37 O9 Er2 140.1(8) . . ?
C39 O10 Er2 133.2(8) . . ?
C40 O11 Er3 135.7(8) . . ?
C42 O12 Er3 137.6(7) . . ?
Er1 O13 H13A 100.4 . . ?
Er1 O13 H13 104.4 . . ?
C43 O13 Er1 130.5(9) . . ?
C43 O13 H13 104.4 . . ?
C43A O13 Er1 144.5(18) . . ?
C43A O13 H13A 101.2 . . ?
N2 N1 Er1 114.1(5) . . ?
C7 N1 Er1 128.6(7) . . ?
C7 N1 N2 117.0(8) . . ?
N1 N2 Er2 129.1(5) . . ?
C8 N2 Er2 120.3(6) . . ?
C8 N2 N1 108.6(7) . . ?
C9 N3 Er2 120.0(6) . . ?
C13 N3 Er2 121.5(7) . . ?
C13 N3 C9 118.0(9) . . ?
C14 N4 Er2 110.8(6) . . ?
C14 N4 C15 108.6(8) . . ?
C14 N4 C17 112.0(8) . . ?
C15 N4 Er2 108.8(6) . . ?
C17 N4 Er2 106.0(6) . . ?
C17 N4 C15 110.6(8) . . ?
N6 N5 Er1 114.6(5) . . ?
C25 N5 Er1 131.1(6) . . ?
C25 N5 N6 114.1(7) . . ?
N5 N6 Er3 130.1(5) . . ?
C26 N6 Er3 119.6(6) . . ?
C26 N6 N5 107.9(7) . . ?
C27 N7 Er3 119.9(6) . . ?
C27 N7 C31 120.0(9) . . ?
C31 N7 Er3 119.9(7) . . ?
C32 N8 Er3 112.5(6) . . ?
C32 N8 C33 108.0(8) . . ?
C32 N8 C35 111.5(8) . . ?
C33 N8 Er3 109.8(6) . . ?
C33 N8 C35 110.7(8) . . ?
C35 N8 Er3 104.4(6) . . ?
O1 C1 C2 120.6(11) . . ?
O1 C1 C6 121.8(10) . . ?
C2 C1 C6 117.6(11) . . ?
F3 C1A C39 113.6(15) . . ?
F4 C1A F3 108.0(15) . . ?
F4 C1A F5 108.9(16) . . ?
F4 C1A C39 110.2(14) . . ?
F5 C1A F3 105.7(14) . . ?
F5 C1A C39 110.3(14) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.4 . . ?
C39 C1A H1AA 109.6 . . ?
C39 C1A H1AB 109.3 . . ?
C39 C1A H1AC 109.5 . . ?
F1 C1B C42 107.2(11) . . ?
F2 C1B F1 108.3(13) . . ?
F2 C1B C42 108.0(11) . . ?
F6 C1B F1 109.5(13) . . ?
F6 C1B F2 112.6(12) . . ?
F6 C1B C42 111.0(11) . . ?
H1BA C1B H1BB 109.6 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.4 . . ?
C42 C1B H1BA 109.5 . . ?
C42 C1B H1BB 109.5 . . ?
C42 C1B H1BC 109.4 . . ?
F7 C1C F8 106.1(17) . . ?
F7 C1C F9 104.0(16) . . ?
F7 C1C C40 112.3(17) . . ?
F8 C1C F9 101.8(16) . . ?
F8 C1C C40 118.1(16) . . ?
F9 C1C C40 113.2(17) . . ?
H1CA C1C H1CB 109.4 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C40 C1C H1CA 110.2 . . ?
C40 C1C H1CB 108.9 . . ?
C40 C1C H1CC 109.4 . . ?
F10 C1D F11 108(2) . . ?
F10 C1D C37 118(2) . . ?
F11 C1D C37 109(2) . . ?
F12 C1D F10 109(2) . . ?
F12 C1D F11 106(2) . . ?
F12 C1D C37 106(2) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.4 . . ?
H1DB C1D H1DC 109.5 . . ?
C37 C1D H1DA 110.3 . . ?
C37 C1D H1DB 109.2 . . ?
C37 C1D H1DC 108.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(12) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(12) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(12) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.2(10) . . ?
C5 C6 C1 118.8(10) . . ?
C5 C6 C7 117.8(10) . . ?
N1 C7 C6 125.0(9) . . ?
N1 C7 H7A 117.5 . . ?
C6 C7 H7A 117.5 . . ?
O2 C8 N2 126.5(9) . . ?
O2 C8 C9 116.4(8) . . ?
N2 C8 C9 117.1(8) . . ?
N3 C9 C8 115.9(8) . . ?
N3 C9 C10 124.2(9) . . ?
C10 C9 C8 119.9(9) . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.5(10) . . ?
C11 C10 H10 121.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(10) . . ?
C13 C12 H12 120.5 . . ?
N3 C13 C12 121.2(10) . . ?
N3 C13 C14 116.3(9) . . ?
C12 C13 C14 122.5(10) . . ?
N4 C14 C13 112.0(8) . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 C16 110.8(9) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
O3 C16 C15 109.7(9) . . ?
O3 C16 H16A 109.7 . . ?
O3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
N4 C17 C18 112.7(8) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O4 C18 C17 109.5(8) . . ?
O4 C18 H18A 109.8 . . ?
O4 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O5 C19 C20 120.6(9) . . ?
O5 C19 C24 121.9(8) . . ?
C20 C19 C24 117.4(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(10) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(9) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.8(10) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.3(9) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C25 124.9(9) . . ?
C23 C24 C19 119.3(8) . . ?
C23 C24 C25 115.8(9) . . ?
N5 C25 C24 122.4(9) . . ?
N5 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
O6 C26 N6 125.5(9) . . ?
O6 C26 C27 117.0(9) . . ?
N6 C26 C27 117.5(8) . . ?
N7 C27 C26 116.7(8) . . ?
N7 C27 C28 123.1(9) . . ?
C28 C27 C26 120.2(9) . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.5(10) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(11) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(10) . . ?
C31 C30 H30 120.0 . . ?
N7 C31 C30 120.0(10) . . ?
N7 C31 C32 117.8(9) . . ?
C30 C31 C32 122.2(9) . . ?
N8 C32 C31 112.8(8) . . ?
N8 C32 H32A 109.0 . . ?
N8 C32 H32B 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
N8 C33 C34 112.0(9) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O7 C34 C33 106.8(8) . . ?
O7 C34 H34A 110.4 . . ?
O7 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
N8 C35 H35A 109.0 . . ?
N8 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 N8 112.8(9) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
O8 C36 C35 109.3(8) . . ?
O8 C36 H36A 109.8 . . ?
O8 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
O9 C37 C1D 121.2(14) . . ?
O9 C37 C38 122.1(12) . . ?
C1D C37 C38 116.6(12) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.5(11) . . ?
C39 C38 H38 118.7 . . ?
O10 C39 C1A 118.0(13) . . ?
O10 C39 C38 128.3(11) . . ?
C38 C39 C1A 113.6(12) . . ?
O11 C40 C1C 118.8(13) . . ?
O11 C40 C41 126.9(11) . . ?
C41 C40 C1C 114.1(12) . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.5(11) . . ?
C42 C41 H41 119.2 . . ?
O12 C42 C1B 113.2(9) . . ?
O12 C42 C41 126.0(10) . . ?
C41 C42 C1B 120.9(10) . . ?
O13 C43 H43A 109.5 . . ?
O13 C43 H43B 109.5 . . ?
O13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C43A H43D 109.5 . . ?
O13 C43A H43E 109.5 . . ?
O13 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
O14 N9 O15 118.5(14) . . ?
O14 N9 O16 122.8(14) . . ?
O16 N9 O15 118.6(15) . . ?
C44 O17 H17 109.5 . . ?
O17 C44 H44A 109.5 . . ?
O17 C44 H44B 109.5 . . ?
O17 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O14 1.00(14) 1.69(14) 2.600(13) 150(12) . yes

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
Er1 O1 C1 C2 133.2(10) . . . . ?
Er1 O1 C1 C6 -46.8(15) . . . . ?
Er1 O2 C8 N2 25.3(12) . . . . ?
Er1 O2 C8 C9 -153.1(6) . . . . ?
Er1 O5 C19 C20 131.5(8) . . . . ?
Er1 O5 C19 C20 -57.5(11) 3_666 . . . ?
Er1 O5 C19 C24 120.7(8) 3_666 . . . ?
Er1 O5 C19 C24 -50.4(12) . . . . ?
Er1 O6 C26 N6 30.7(12) . . . . ?
Er1 O6 C26 C27 -149.7(6) . . . . ?
Er1 N1 N2 Er2 142.5(4) . . . . ?
Er1 N1 N2 C8 -21.1(8) . . . . ?
Er1 N1 C7 C6 6.1(15) . . . . ?
Er1 N5 N6 Er3 140.3(4) . . . . ?
Er1 N5 N6 C26 -22.0(8) . . . . ?
Er1 N5 C25 C24 5.7(13) . . . . ?
Er2 O3 C16 C15 -34.6(12) . . . . ?
Er2 O4 C18 C17 -46.2(10) . . . . ?
Er2 O8 C36 C35 109.9(8) . . . . ?
Er2 O9 C37 C1D -175.8(13) . . . . ?
Er2 O9 C37 C38 1(2) . . . . ?
Er2 O10 C39 C1A -164.1(9) . . . . ?
Er2 O10 C39 C38 19(2) . . . . ?
Er2 N2 C8 O2 -166.2(7) . . . . ?
Er2 N2 C8 C9 12.2(11) . . . . ?
Er2 N3 C9 C8 -4.2(11) . . . . ?
Er2 N3 C9 C10 174.0(7) . . . . ?
Er2 N3 C13 C12 -173.3(8) . . . . ?
Er2 N3 C13 C14 8.4(13) . . . . ?
Er2 N4 C14 C13 41.6(10) . . . . ?
Er2 N4 C15 C16 -44.1(11) . . . . ?
Er2 N4 C17 C18 -34.6(9) . . . . ?
Er3 O4 C18 C17 112.2(8) . . . . ?
Er3 O7 C34 C33 -33.0(11) . . . . ?
Er3 O8 C36 C35 -45.0(10) . . . . ?
Er3 O11 C40 C1C -177.7(10) . . . . ?
Er3 O11 C40 C41 7(2) . . . . ?
Er3 O12 C42 C1B 176.7(7) . . . . ?
Er3 O12 C42 C41 -5(2) . . . . ?
Er3 N6 C26 O6 -168.3(7) . . . . ?
Er3 N6 C26 C27 12.1(11) . . . . ?
Er3 N7 C27 C26 -2.0(11) . . . . ?
Er3 N7 C27 C28 177.1(8) . . . . ?
Er3 N7 C31 C30 -176.5(8) . . . . ?
Er3 N7 C31 C32 6.1(13) . . . . ?
Er3 N8 C32 C31 37.0(10) . . . . ?
Er3 N8 C33 C34 -45.1(10) . . . . ?
Er3 N8 C35 C36 -37.8(10) . . . . ?
F1 C1B C42 O12 66.2(14) . . . . ?
F1 C1B C42 C41 -112.6(14) . . . . ?
F2 C1B C42 O12 -50.3(15) . . . . ?
F2 C1B C42 C41 130.9(14) . . . . ?
F3 C1A C39 O10 149.8(14) . . . . ?
F3 C1A C39 C38 -32.9(19) . . . . ?
F4 C1A C39 O10 28.5(19) . . . . ?
F4 C1A C39 C38 -154.2(15) . . . . ?
F5 C1A C39 O10 -91.7(17) . . . . ?
F5 C1A C39 C38 85.6(17) . . . . ?
F6 C1B C42 O12 -174.2(12) . . . . ?
F6 C1B C42 C41 6.9(18) . . . . ?
F7 C1C C40 O11 -1(2) . . . . ?
F7 C1C C40 C41 174.6(18) . . . . ?
F8 C1C C40 O11 -125.0(19) . . . . ?
F8 C1C C40 C41 51(2) . . . . ?
F9 C1C C40 O11 116.3(18) . . . . ?
F9 C1C C40 C41 -68(2) . . . . ?
F10 C1D C37 O9 174.3(18) . . . . ?
F10 C1D C37 C38 -3(3) . . . . ?
F11 C1D C37 O9 51(2) . . . . ?
F11 C1D C37 C38 -126.1(18) . . . . ?
F12 C1D C37 O9 -63(2) . . . . ?
F12 C1D C37 C38 119.6(18) . . . . ?
O1 C1 C2 C3 -178.1(13) . . . . ?
O1 C1 C6 C5 -175.6(11) . . . . ?
O1 C1 C6 C7 -1.4(18) . . . . ?
O2 C8 C9 N3 173.4(8) . . . . ?
O2 C8 C9 C10 -4.9(13) . . . . ?
O5 C19 C20 C21 176.9(10) . . . . ?
O5 C19 C24 C23 -174.5(9) . . . . ?
O5 C19 C24 C25 4.6(15) . . . . ?
O6 C26 C27 N7 173.7(8) . . . . ?
O6 C26 C27 C28 -5.4(14) . . . . ?
O9 C37 C38 C39 -8(2) . . . . ?
O11 C40 C41 C42 -5(2) . . . . ?
N1 N2 C8 O2 -0.9(12) . . . . ?
N1 N2 C8 C9 177.5(7) . . . . ?
N2 N1 C7 C6 179.7(9) . . . . ?
N2 C8 C9 N3 -5.2(12) . . . . ?
N2 C8 C9 C10 176.5(9) . . . . ?
N3 C9 C10 C11 -2.8(15) . . . . ?
N3 C13 C14 N4 -34.4(13) . . . . ?
N4 C15 C16 O3 52.0(13) . . . . ?
N4 C17 C18 O4 53.8(11) . . . . ?
N5 N6 C26 O6 -3.8(12) . . . . ?
N5 N6 C26 C27 176.6(7) . . . . ?
N6 N5 C25 C24 -179.2(8) . . . . ?
N6 C26 C27 N7 -6.7(13) . . . . ?
N6 C26 C27 C28 174.2(9) . . . . ?
N7 C27 C28 C29 -1.4(17) . . . . ?
N7 C31 C32 N8 -29.6(14) . . . . ?
N8 C33 C34 O7 50.6(11) . . . . ?
N8 C35 C36 O8 55.9(12) . . . . ?
C1 C2 C3 C4 -8(2) . . . . ?
C1 C6 C7 N1 20.3(18) . . . . ?
C1C C40 C41 C42 179.9(14) . . . . ?
C1D C37 C38 C39 169.2(16) . . . . ?
C2 C1 C6 C5 4.4(18) . . . . ?
C2 C1 C6 C7 178.5(12) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 -6(2) . . . . ?
C4 C5 C6 C7 179.9(13) . . . . ?
C5 C6 C7 N1 -165.5(11) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C7 N1 N2 Er2 -32.0(11) . . . . ?
C7 N1 N2 C8 164.4(9) . . . . ?
C8 C9 C10 C11 175.3(9) . . . . ?
C9 N3 C13 C12 -1.2(15) . . . . ?
C9 N3 C13 C14 -179.4(9) . . . . ?
C9 C10 C11 C12 3.5(16) . . . . ?
C10 C11 C12 C13 -3.1(17) . . . . ?
C11 C12 C13 N3 1.9(17) . . . . ?
C11 C12 C13 C14 -179.9(11) . . . . ?
C12 C13 C14 N4 147.3(10) . . . . ?
C13 N3 C9 C8 -176.5(9) . . . . ?
C13 N3 C9 C10 1.7(15) . . . . ?
C14 N4 C15 C16 -164.7(9) . . . . ?
C14 N4 C17 C18 86.3(10) . . . . ?
C15 N4 C14 C13 161.0(9) . . . . ?
C15 N4 C17 C18 -152.4(9) . . . . ?
C17 N4 C14 C13 -76.5(11) . . . . ?
C17 N4 C15 C16 72.0(11) . . . . ?
C19 C20 C21 C22 -1.4(17) . . . . ?
C19 C24 C25 N5 17.4(15) . . . . ?
C20 C19 C24 C23 3.8(14) . . . . ?
C20 C19 C24 C25 -177.2(9) . . . . ?
C20 C21 C22 C23 1.5(17) . . . . ?
C21 C22 C23 C24 1.1(16) . . . . ?
C22 C23 C24 C19 -3.8(15) . . . . ?
C22 C23 C24 C25 177.1(9) . . . . ?
C23 C24 C25 N5 -163.5(9) . . . . ?
C24 C19 C20 C21 -1.3(15) . . . . ?
C25 N5 N6 Er3 -35.7(10) . . . . ?
C25 N5 N6 C26 162.0(8) . . . . ?
C26 C27 C28 C29 177.6(10) . . . . ?
C27 N7 C31 C30 -1.8(16) . . . . ?
C27 N7 C31 C32 -179.2(9) . . . . ?
C27 C28 C29 C30 -0.1(19) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 N7 0.3(18) . . . . ?
C29 C30 C31 C32 177.6(12) . . . . ?
C30 C31 C32 N8 153.1(11) . . . . ?
C31 N7 C27 C26 -176.7(9) . . . . ?
C31 N7 C27 C28 2.4(15) . . . . ?
C32 N8 C33 C34 -168.2(8) . . . . ?
C32 N8 C35 C36 83.9(10) . . . . ?
C33 N8 C32 C31 158.3(9) . . . . ?
C33 N8 C35 C36 -155.8(9) . . . . ?
C35 N8 C32 C31 -79.9(11) . . . . ?
C35 N8 C33 C34 69.5(10) . . . . ?
C37 C38 C39 O10 -2(2) . . . . ?
C37 C38 C39 C1A -179.2(13) . . . . ?
C40 C41 C42 O12 3(2) . . . . ?
C40 C41 C42 C1B -178.0(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.197 0.730 0.031 90.4 18.5 '1 CH3OH'
2 0.197 0.770 0.531 90.4 18.4 '1 CH3OH'
3 0.803 0.270 0.969 90.4 14.8 '1 CH3OH'
4 0.803 0.230 0.469 90.4 14.9 '1 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.617
_vrf_PLAT420_aj1860              
;
PROBLEM: D-H Bond Without Acceptor O13 --H13 . Please Check  
RESPONSE: The acceptor moiety of D-H belongs to lattice solvent molecule 
which is involved in disorder and therefore squeezed.
;
_vrf_PLAT910_aj1860              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
_vrf_PLAT971_aj1860              
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Er3             4.59 eA-3  
RESPONSE: The residual density is around the heavy metal atom, which might be 
caused by the improper absorption correction or the highly polarized electron 
densities.
;
_vrf_PLAT973_aj1860              
;
PROBLEM: Check Calcd Positive Resid. Density on       Er2       1.88 eA-3  
RESPONSE: The residual density is around the heavy metal atom, which might be 
caused by the improper absorption correction or the highly polarized electron 
densities.
;
####################################################################### 
# 
# 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_aj1920
_database_code_depnum_ccdc_archive 'CCDC 2263146'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;Indian Institute Of Technology Kanpur
India
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C92 H96 F12 N16 O26 Tb6, 2(N O3), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C94 H108 F12 N18 O36 Tb6'
_chemical_formula_weight         3247.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O F Tb '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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                   14.8617(3)
_cell_length_b                   20.3171(4)
_cell_length_c                   19.5374(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.002(2)
_cell_angle_gamma                90
_cell_volume                     5841.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30897
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      28.6550
_cell_measurement_theta_min      2.7580
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.922
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50  101.11    --    7.10 -38.00 114.00   50
  2  ω     25.00  50.00   0.50  101.11    --    7.10  38.00 -90.00   50
  3  ω     16.00  41.00   0.50  101.11    --   -7.50  38.00 -90.00   50
  4  ω    -32.00  -7.00   0.50  101.11    --   -7.50 -38.00 114.00   50
  5  ω     65.00  95.00   0.50  101.11    --    7.10  77.00 150.00   60
  6  ω     51.00  83.00   0.50  101.11    --    7.10  77.00 -60.00   64
  7  ω     50.00  95.00   0.50  101.11    --    7.10  77.00  90.00   90
  8  ω    -33.00  90.00   0.50  101.11    --    7.10  38.00  90.00  246
  9  ω    -31.00  20.00   0.50  101.11    --   -7.50 -82.00   0.00  102
 10  ω    -46.00 -20.00   0.50  101.11    --   -7.50 -82.00-150.00   52
 11  ω     -8.00  33.00   0.50  101.11    --   -7.50 -82.00  90.00   82
 12  ω    -47.00 -22.00   0.50  101.11    --   -7.50 -82.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176495000
_diffrn_orient_matrix_UB_12      -0.0161394000
_diffrn_orient_matrix_UB_13      -0.0274576000
_diffrn_orient_matrix_UB_21      0.0425745000
_diffrn_orient_matrix_UB_22      -0.0034779000
_diffrn_orient_matrix_UB_23      0.0211086000
_diffrn_orient_matrix_UB_31      -0.0140706000
_diffrn_orient_matrix_UB_32      -0.0307677000
_diffrn_orient_matrix_UB_33      0.0120162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11016
_reflns_number_total             13851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.671
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         13851
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.051
_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)+(0.0449P)²+28.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
3. Rigid body (RIGU) restrains
 C1D, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F6, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F4, F5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(2)
5.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), O18(H18C,H18D)
5.b Rotating group:
 O13(H13A,H13B)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C38(H38), C41(H41)
5.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
5.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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
Tb1 Tb 0.48739(2) 0.58866(2) 0.53213(2) 0.03130(7) Uani 1 1 d . . . . .
Tb2 Tb 0.22542(2) 0.75061(2) 0.64068(2) 0.03292(7) Uani 1 1 d . . . . .
Tb3 Tb 0.29660(2) 0.61307(2) 0.76604(2) 0.03149(7) Uani 1 1 d . . . . .
F1 F 0.4107(13) 0.4878(8) 0.9745(7) 0.215(9) Uani 0.536(9) 1 d D . P A 1
F2 F 0.3902(11) 0.3965(7) 0.9382(6) 0.158(7) Uani 0.536(9) 1 d D . P A 1
F3 F 0.1065(7) 1.0058(4) 0.5517(5) 0.147(4) Uani 0.755(9) 1 d D . P B 1
F4 F 0.0263(6) 0.9268(6) 0.5486(9) 0.238(8) Uani 0.755(9) 1 d D . P B 1
F5 F 0.1013(9) 0.9429(6) 0.4721(4) 0.200(7) Uani 0.755(9) 1 d D . P B 1
F6 F 0.2946(10) 0.4415(11) 0.9819(6) 0.202(9) Uani 0.536(9) 1 d D . P A 1
O1 O 0.6040(3) 0.6641(2) 0.5515(2) 0.0489(11) Uani 1 1 d . . . . .
O2 O 0.3492(3) 0.62927(18) 0.47717(19) 0.0365(8) Uani 1 1 d . . . . .
O3 O 0.1602(3) 0.8103(2) 0.7284(3) 0.0515(11) Uani 1 1 d . . . . .
H3 H 0.174437 0.849638 0.733811 0.077 Uiso 1 1 calc R U . . .
O4 O 0.1916(2) 0.64572(18) 0.67411(19) 0.0345(8) Uani 1 1 d . . . . .
O5 O 0.4062(2) 0.49442(17) 0.48481(18) 0.0322(8) Uani 1 1 d . . . . .
O6 O 0.5419(3) 0.5742(2) 0.6500(2) 0.0387(9) Uani 1 1 d . . . . .
O7 O 0.1683(3) 0.6320(2) 0.8286(2) 0.0493(11) Uani 1 1 d . . . . .
H7 H 0.117146 0.614803 0.822023 0.074 Uiso 1 1 calc R U . . .
O8 O 0.3245(2) 0.71904(18) 0.73544(18) 0.0331(8) Uani 1 1 d . . . . .
O9 O 0.3272(3) 0.84030(19) 0.6506(2) 0.0447(10) Uani 1 1 d . . . . .
O10 O 0.1581(3) 0.8407(2) 0.5742(2) 0.0542(11) Uani 1 1 d . . . . .
O11 O 0.3370(3) 0.5364(2) 0.8585(2) 0.0491(10) Uani 1 1 d . . . . .
O12 O 0.2150(3) 0.51545(19) 0.7406(2) 0.0398(9) Uani 1 1 d . . . . .
O13 O 0.5141(4) 0.6168(3) 0.4165(3) 0.0642(14) Uani 1 1 d . . . . .
H13A H 0.559886 0.639264 0.404231 0.096 Uiso 1 1 d R U . . .
H13B H 0.480127 0.606983 0.377200 0.096 Uiso 1 1 d R U . . .
N1 N 0.4285(3) 0.6925(2) 0.5807(2) 0.0327(9) Uani 1 1 d . . . . .
N2 N 0.3341(3) 0.7021(2) 0.5658(2) 0.0321(9) Uani 1 1 d . . . . .
N3 N 0.1518(3) 0.7010(2) 0.5281(2) 0.0383(10) Uani 1 1 d . . . . .
N4 N 0.0492(3) 0.7362(3) 0.6303(3) 0.0440(12) Uani 1 1 d . . . . .
N5 N 0.3756(3) 0.5523(2) 0.6117(2) 0.0304(9) Uani 1 1 d . . . . .
N6 N 0.3990(3) 0.5727(2) 0.6813(2) 0.0307(9) Uani 1 1 d . . . . .
N7 N 0.4649(3) 0.6233(2) 0.8058(2) 0.0360(10) Uani 1 1 d . . . . .
N8 N 0.3380(4) 0.6827(2) 0.8776(2) 0.0404(11) Uani 1 1 d . . . . .
C1 C 0.6309(4) 0.6989(3) 0.6079(4) 0.0483(15) Uani 1 1 d . . . . .
C1A C 0.1012(7) 0.9443(4) 0.5354(5) 0.083(2) Uani 1 1 d D . . . .
H1AA H 0.042962 0.923497 0.537859 0.125 Uiso 0.245(9) 1 d R U P B 2
H1AB H 0.109942 0.949287 0.487459 0.125 Uiso 0.245(9) 1 d R U P B 2
H1AC H 0.102432 0.987247 0.557229 0.125 Uiso 0.245(9) 1 d R U P B 2
C1B C 0.3538(7) 0.4525(4) 0.9414(4) 0.086(3) Uani 1 1 d D . . . .
H1BA H 0.306382 0.439047 0.967860 0.128 Uiso 0.464(9) 1 d R U P A 2
H1BB H 0.391342 0.485947 0.966830 0.128 Uiso 0.464(9) 1 d R U P A 2
H1BC H 0.391062 0.414817 0.933580 0.128 Uiso 0.464(9) 1 d R U P A 2
C1C C 0.1389(6) 0.4152(4) 0.7255(5) 0.076(3) Uani 1 1 d D . . . .
H1CA H 0.138887 0.372689 0.748046 0.114 Uiso 0.536(9) 1 d R U P A 1
H1CB H 0.157677 0.409899 0.680226 0.114 Uiso 0.536(9) 1 d R U P A 1
H1CC H 0.078267 0.433809 0.720536 0.114 Uiso 0.536(9) 1 d R U P A 1
C1D C 0.4155(7) 0.9365(4) 0.6505(6) 0.090(3) Uani 1 1 d D . . . .
H1DA H 0.412354 0.983694 0.642917 0.135 Uiso 0.755(9) 1 d R U P B 1
H1DB H 0.471764 0.919684 0.637397 0.135 Uiso 0.755(9) 1 d R U P B 1
H1DC H 0.413464 0.927244 0.698927 0.135 Uiso 0.755(9) 1 d R U P B 1
C2 C 0.7237(5) 0.7029(4) 0.6352(5) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.767008 0.680958 0.612835 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7519(5) 0.7390(4) 0.6949(5) 0.074(2) Uani 1 1 d . . . . .
H3A H 0.813758 0.738757 0.713505 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6921(5) 0.7749(4) 0.7275(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.712483 0.800227 0.766931 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6025(5) 0.7729(3) 0.7010(4) 0.0564(17) Uani 1 1 d . . . . .
H5 H 0.561345 0.798242 0.722338 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5683(4) 0.7342(3) 0.6428(4) 0.0452(14) Uani 1 1 d . . . . .
C7 C 0.4723(4) 0.7343(3) 0.6215(3) 0.0413(13) Uani 1 1 d . . . . .
H7A H 0.438488 0.768017 0.638888 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3024(4) 0.6655(3) 0.5115(3) 0.0328(11) Uani 1 1 d . . . . .
C9 C 0.2026(4) 0.6668(3) 0.4888(3) 0.0359(12) Uani 1 1 d . . . . .
C10 C 0.1655(5) 0.6324(3) 0.4308(3) 0.0464(14) Uani 1 1 d . . . . .
H10 H 0.202932 0.610056 0.403422 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0727(5) 0.6316(4) 0.4139(3) 0.0546(17) Uani 1 1 d . . . . .
H11 H 0.045624 0.607818 0.375171 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0199(5) 0.6657(4) 0.4536(3) 0.0559(18) Uani 1 1 d . . . . .
H12 H -0.043720 0.665709 0.442339 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0613(4) 0.7002(3) 0.5110(3) 0.0459(14) Uani 1 1 d . . . . .
C14 C 0.0077(4) 0.7388(4) 0.5570(4) 0.0517(16) Uani 1 1 d . . . . .
H14A H 0.003841 0.784782 0.541682 0.062 Uiso 1 1 calc R U . . .
H14B H -0.054194 0.721204 0.552744 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0102(4) 0.7903(4) 0.6675(4) 0.0532(17) Uani 1 1 d . . . . .
H15A H -0.052090 0.779057 0.674133 0.064 Uiso 1 1 calc R U . . .
H15B H 0.008225 0.830614 0.639817 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0669(5) 0.8019(4) 0.7371(4) 0.0576(18) Uani 1 1 d . . . . .
H16A H 0.045184 0.841347 0.758646 0.069 Uiso 1 1 calc R U . . .
H16B H 0.060914 0.764357 0.767618 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0327(4) 0.6712(3) 0.6624(4) 0.0508(16) Uani 1 1 d . . . . .
H17A H -0.027087 0.654604 0.642207 0.061 Uiso 1 1 calc R U . . .
H17B H 0.031949 0.677293 0.712021 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1042(4) 0.6207(3) 0.6517(3) 0.0412(13) Uani 1 1 d . . . . .
H18A H 0.094509 0.580664 0.677657 0.049 Uiso 1 1 calc R U . . .
H18B H 0.098986 0.609207 0.602605 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3155(4) 0.4860(3) 0.4761(3) 0.0343(11) Uani 1 1 d . . . . .
C20 C 0.2701(4) 0.4631(3) 0.4133(3) 0.0421(13) Uani 1 1 d . . . . .
H20 H 0.303158 0.454885 0.376536 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1773(4) 0.4521(3) 0.4042(3) 0.0473(15) Uani 1 1 d . . . . .
H21 H 0.148336 0.437555 0.360990 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1265(4) 0.4620(3) 0.4569(3) 0.0473(15) Uani 1 1 d . . . . .
H22 H 0.063561 0.454015 0.450386 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1695(4) 0.4838(3) 0.5188(3) 0.0415(13) Uani 1 1 d . . . . .
H23 H 0.135422 0.489522 0.555446 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2638(4) 0.4981(3) 0.5302(3) 0.0334(11) Uani 1 1 d . . . . .
C25 C 0.2987(4) 0.5233(3) 0.5977(3) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.262982 0.518129 0.633419 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4876(4) 0.5833(3) 0.6932(3) 0.0327(11) Uani 1 1 d . . . . .
C27 C 0.5252(4) 0.6077(3) 0.7630(3) 0.0351(12) Uani 1 1 d . . . . .
C28 C 0.6171(4) 0.6158(3) 0.7811(3) 0.0495(15) Uani 1 1 d . . . . .
H28 H 0.657529 0.603937 0.750178 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6495(5) 0.6416(4) 0.8452(4) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.712192 0.647154 0.859058 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5880(5) 0.6590(4) 0.8882(4) 0.0610(19) Uani 1 1 d . . . . .
H30 H 0.608331 0.677789 0.931543 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4959(4) 0.6488(3) 0.8679(3) 0.0450(14) Uani 1 1 d . . . . .
C32 C 0.4261(5) 0.6641(4) 0.9148(3) 0.0506(16) Uani 1 1 d . . . . .
H32A H 0.418449 0.625364 0.943282 0.061 Uiso 1 1 calc R U . . .
H32B H 0.448816 0.700098 0.945822 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2692(5) 0.6716(3) 0.9243(3) 0.0477(15) Uani 1 1 d . . . . .
H33A H 0.276696 0.704762 0.961054 0.057 Uiso 1 1 calc R U . . .
H33B H 0.279056 0.628189 0.945993 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1740(5) 0.6751(3) 0.8867(3) 0.0516(16) Uani 1 1 d . . . . .
H34A H 0.130498 0.661681 0.917385 0.062 Uiso 1 1 calc R U . . .
H34B H 0.159770 0.720292 0.871260 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3373(5) 0.7528(3) 0.8543(3) 0.0464(15) Uani 1 1 d . . . . .
H35A H 0.374782 0.779113 0.889433 0.056 Uiso 1 1 calc R U . . .
H35B H 0.275061 0.769756 0.849927 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3728(4) 0.7605(3) 0.7860(3) 0.0394(13) Uani 1 1 d . . . . .
H36A H 0.366162 0.806458 0.770724 0.047 Uiso 1 1 calc R U . . .
H36B H 0.437577 0.749359 0.791591 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3295(5) 0.8998(3) 0.6339(4) 0.0550(17) Uani 1 1 d . . . . .
C38 C 0.2539(6) 0.9329(3) 0.5980(4) 0.064(2) Uani 1 1 d . . . . .
H38 H 0.257969 0.978514 0.591206 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1759(6) 0.9017(4) 0.5729(4) 0.0592(19) Uani 1 1 d . . . . .
C40 C 0.3116(6) 0.4809(3) 0.8732(3) 0.0555(17) Uani 1 1 d . . . . .
C41 C 0.2496(6) 0.4418(4) 0.8332(4) 0.070(2) Uani 1 1 d . . . . .
H41 H 0.236566 0.399992 0.850027 0.084 Uiso 1 1 calc R U . . .
C42 C 0.2049(5) 0.4614(3) 0.7683(4) 0.0499(15) Uani 1 1 d . . . . .
F7 F 0.0670(7) 0.4497(5) 0.7061(7) 0.111(5) Uani 0.464(9) 1 d D . P A 2
F8 F 0.1246(8) 0.3646(5) 0.7583(7) 0.103(5) Uani 0.464(9) 1 d D . P A 2
F9 F 0.1760(10) 0.3990(5) 0.6706(6) 0.102(5) Uani 0.464(9) 1 d D . P A 2
F10 F 0.4126(19) 0.9901(9) 0.6244(13) 0.131(10) Uani 0.245(9) 1 d D . P B 2
F11 F 0.4720(19) 0.9058(12) 0.630(2) 0.197(15) Uani 0.245(9) 1 d D . P B 2
F12 F 0.425(3) 0.9416(15) 0.7096(12) 0.178(14) Uani 0.245(9) 1 d D . P B 2
O14 O 0.7847(4) 0.4251(3) 0.7282(3) 0.0791(17) Uani 1 1 d . . . . .
O15 O 0.7957(5) 0.5277(4) 0.7600(4) 0.097(2) Uani 1 1 d . . . . .
O16 O 0.9136(5) 0.4657(4) 0.7737(6) 0.127(3) Uani 1 1 d . . . . .
N9 N 0.8322(6) 0.4733(4) 0.7543(4) 0.077(2) Uani 1 1 d . . . . .
O17 O 0.9963(5) 0.5909(4) 0.8112(4) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.975691 0.552901 0.811048 0.145 Uiso 1 1 calc R U . . .
C43 C 0.9335(9) 0.6356(7) 0.8362(7) 0.123(4) Uani 1 1 d . . . . .
H43A H 0.873916 0.630182 0.809430 0.185 Uiso 1 1 calc R U . . .
H43B H 0.954206 0.680436 0.831508 0.185 Uiso 1 1 calc R U . . .
H43C H 0.930043 0.626354 0.884438 0.185 Uiso 1 1 calc R U . . .
O18 O 0.4000(6) 0.5584(4) 0.3153(4) 0.118(3) Uani 1 1 d . . . . .
H18C H 0.346722 0.574301 0.316834 0.177 Uiso 1 1 d R U . . .
H18D H 0.395872 0.517821 0.326894 0.177 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.304(4) . ?
Tb1 O2 2.332(4) . ?
Tb1 O5 2.368(3) 3_666 ?
Tb1 O5 2.380(4) . ?
Tb1 O6 2.351(4) . ?
Tb1 O13 2.417(5) . ?
Tb1 N1 2.519(4) . ?
Tb1 N5 2.538(4) . ?
Tb2 O3 2.410(4) . ?
Tb2 O4 2.305(4) . ?
Tb2 O8 2.291(4) . ?
Tb2 O9 2.359(4) . ?
Tb2 O10 2.382(4) . ?
Tb2 N2 2.525(4) . ?
Tb2 N3 2.526(5) . ?
Tb2 N4 2.615(5) . ?
Tb3 O4 2.307(4) . ?
Tb3 O7 2.435(4) . ?
Tb3 O8 2.288(4) . ?
Tb3 O11 2.398(4) . ?
Tb3 O12 2.342(4) . ?
Tb3 N6 2.536(4) . ?
Tb3 N7 2.523(5) . ?
Tb3 N8 2.600(4) . ?
F1 C1B 1.223(12) . ?
F2 C1B 1.266(12) . ?
F3 C1A 1.288(10) . ?
F4 C1A 1.229(11) . ?
F5 C1A 1.239(10) . ?
F6 C1B 1.282(12) . ?
O1 C1 1.325(8) . ?
O2 C8 1.267(6) . ?
O3 H3 0.8300 . ?
O3 C16 1.430(8) . ?
O4 C18 1.406(7) . ?
O5 C19 1.345(7) . ?
O6 C26 1.260(6) . ?
O7 H7 0.8300 . ?
O7 C34 1.427(7) . ?
O8 C36 1.416(6) . ?
O9 C37 1.254(7) . ?
O10 C39 1.270(9) . ?
O11 C40 1.235(8) . ?
O12 C42 1.243(7) . ?
O13 H13A 0.8802 . ?
O13 H13B 0.8800 . ?
N1 N2 1.406(6) . ?
N1 C7 1.280(7) . ?
N2 C8 1.327(7) . ?
N3 C9 1.343(7) . ?
N3 C13 1.340(8) . ?
N4 C14 1.479(8) . ?
N4 C15 1.479(8) . ?
N4 C17 1.497(9) . ?
N5 N6 1.416(6) . ?
N5 C25 1.282(7) . ?
N6 C26 1.322(7) . ?
N7 C27 1.345(7) . ?
N7 C31 1.340(7) . ?
N8 C32 1.456(8) . ?
N8 C33 1.479(7) . ?
N8 C35 1.496(8) . ?
C1 C2 1.410(10) . ?
C1 C6 1.420(9) . ?
C1A H1AA 0.9704 . ?
C1A H1AB 0.9696 . ?
C1A H1AC 0.9699 . ?
C1A C39 1.513(11) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9704 . ?
C1B H1BC 0.9701 . ?
C1B C40 1.506(10) . ?
C1C H1CA 0.9699 . ?
C1C H1CB 0.9698 . ?
C1C H1CC 0.9699 . ?
C1C C42 1.520(11) . ?
C1C F7 1.290(11) . ?
C1C F8 1.246(10) . ?
C1C F9 1.315(12) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D H1DC 0.9699 . ?
C1D C37 1.476(12) . ?
C1D F10 1.201(18) . ?
C1D F11 1.16(2) . ?
C1D F12 1.15(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.392(11) . ?
C3 H3A 0.9400 . ?
C3 C4 1.373(12) . ?
C4 H4 0.9400 . ?
C4 C5 1.361(10) . ?
C5 H5 0.9400 . ?
C5 C6 1.418(9) . ?
C6 C7 1.430(9) . ?
C7 H7A 0.9400 . ?
C8 C9 1.488(8) . ?
C9 C10 1.379(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.373(10) . ?
C11 H11 0.9400 . ?
C11 C12 1.366(10) . ?
C12 H12 0.9400 . ?
C12 C13 1.392(9) . ?
C13 C14 1.501(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.516(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.512(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.394(8) . ?
C19 C24 1.413(7) . ?
C20 H20 0.9400 . ?
C20 C21 1.385(9) . ?
C21 H21 0.9400 . ?
C21 C22 1.374(9) . ?
C22 H22 0.9400 . ?
C22 C23 1.360(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.418(8) . ?
C24 C25 1.442(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.486(8) . ?
C27 C28 1.372(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9400 . ?
C29 C30 1.370(11) . ?
C30 H30 0.9400 . ?
C30 C31 1.387(10) . ?
C31 C32 1.509(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.502(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.511(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.409(11) . ?
C38 H38 0.9400 . ?
C38 C39 1.352(12) . ?
C40 C41 1.375(11) . ?
C41 H41 0.9400 . ?
C41 C42 1.405(10) . ?
O14 N9 1.272(10) . ?
O15 N9 1.243(9) . ?
O16 N9 1.226(10) . ?
O17 H17 0.8300 . ?
O17 C43 1.435(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
O18 H18C 0.8598 . ?
O18 H18D 0.8599 . ?

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 Tb1 O2 115.75(15) . . ?
O1 Tb1 O5 158.03(13) . . ?
O1 Tb1 O5 89.72(14) . 3_666 ?
O1 Tb1 O6 76.92(15) . . ?
O1 Tb1 O13 77.22(18) . . ?
O1 Tb1 N1 71.01(15) . . ?
O1 Tb1 N5 129.35(15) . . ?
O2 Tb1 O5 74.89(13) . . ?
O2 Tb1 O5 138.64(13) . 3_666 ?
O2 Tb1 O6 131.06(13) . . ?
O2 Tb1 O13 74.61(16) . . ?
O2 Tb1 N1 63.06(14) . . ?
O2 Tb1 N5 77.02(13) . . ?
O5 Tb1 O5 71.62(14) 3_666 . ?
O5 Tb1 O13 88.12(16) . . ?
O5 Tb1 O13 80.67(15) 3_666 . ?
O5 Tb1 N1 129.46(13) . . ?
O5 Tb1 N1 157.45(14) 3_666 . ?
O5 Tb1 N5 70.40(13) . . ?
O5 Tb1 N5 112.66(13) 3_666 . ?
O6 Tb1 O5 111.51(13) . . ?
O6 Tb1 O5 84.35(13) . 3_666 ?
O6 Tb1 O13 150.05(17) . . ?
O6 Tb1 N1 80.03(14) . . ?
O6 Tb1 N5 61.91(14) . . ?
O13 Tb1 N1 105.38(16) . . ?
O13 Tb1 N5 148.04(17) . . ?
N1 Tb1 N5 73.81(14) . . ?
O3 Tb2 N2 163.99(15) . . ?
O3 Tb2 N3 130.66(16) . . ?
O3 Tb2 N4 67.29(16) . . ?
O4 Tb2 O3 97.96(15) . . ?
O4 Tb2 O9 148.63(14) . . ?
O4 Tb2 O10 140.62(15) . . ?
O4 Tb2 N2 89.18(13) . . ?
O4 Tb2 N3 78.02(14) . . ?
O4 Tb2 N4 70.28(15) . . ?
O8 Tb2 O3 80.98(14) . . ?
O8 Tb2 O4 69.71(13) . . ?
O8 Tb2 O9 79.48(14) . . ?
O8 Tb2 O10 146.06(15) . . ?
O8 Tb2 N2 88.17(13) . . ?
O8 Tb2 N3 138.03(14) . . ?
O8 Tb2 N4 123.73(15) . . ?
O9 Tb2 O3 82.53(15) . . ?
O9 Tb2 O10 70.56(16) . . ?
O9 Tb2 N2 83.95(14) . . ?
O9 Tb2 N3 125.08(15) . . ?
O9 Tb2 N4 135.79(15) . . ?
O10 Tb2 O3 79.68(17) . . ?
O10 Tb2 N2 103.78(15) . . ?
O10 Tb2 N3 74.58(16) . . ?
O10 Tb2 N4 72.76(17) . . ?
N2 Tb2 N3 64.79(15) . . ?
N2 Tb2 N4 128.72(15) . . ?
N3 Tb2 N4 65.17(16) . . ?
O4 Tb3 O7 81.55(15) . . ?
O4 Tb3 O11 147.64(14) . . ?
O4 Tb3 O12 78.70(13) . . ?
O4 Tb3 N6 89.26(13) . . ?
O4 Tb3 N7 138.62(14) . . ?
O4 Tb3 N8 123.50(15) . . ?
O7 Tb3 N6 164.15(14) . . ?
O7 Tb3 N7 130.16(15) . . ?
O7 Tb3 N8 66.63(15) . . ?
O8 Tb3 O4 69.73(13) . . ?
O8 Tb3 O7 99.54(15) . . ?
O8 Tb3 O11 140.63(14) . . ?
O8 Tb3 O12 148.10(13) . . ?
O8 Tb3 N6 89.23(13) . . ?
O8 Tb3 N7 78.15(14) . . ?
O8 Tb3 N8 71.16(14) . . ?
O11 Tb3 O7 81.72(17) . . ?
O11 Tb3 N6 99.88(15) . . ?
O11 Tb3 N7 71.84(15) . . ?
O11 Tb3 N8 73.53(15) . . ?
O12 Tb3 O7 79.73(14) . . ?
O12 Tb3 O11 71.18(14) . . ?
O12 Tb3 N6 85.84(14) . . ?
O12 Tb3 N7 126.68(14) . . ?
O12 Tb3 N8 133.93(14) . . ?
N6 Tb3 N8 129.07(15) . . ?
N7 Tb3 N6 64.42(14) . . ?
N7 Tb3 N8 65.69(15) . . ?
C1 O1 Tb1 128.6(4) . . ?
C8 O2 Tb1 118.3(3) . . ?
Tb2 O3 H3 117.1 . . ?
C16 O3 Tb2 121.2(4) . . ?
C16 O3 H3 109.5 . . ?
Tb2 O4 Tb3 109.62(15) . . ?
C18 O4 Tb2 118.3(3) . . ?
C18 O4 Tb3 129.3(3) . . ?
Tb1 O5 Tb1 108.37(14) 3_666 . ?
C19 O5 Tb1 124.6(3) . 3_666 ?
C19 O5 Tb1 126.6(3) . . ?
C26 O6 Tb1 118.1(3) . . ?
Tb3 O7 H7 128.3 . . ?
C34 O7 Tb3 122.1(4) . . ?
C34 O7 H7 109.5 . . ?
Tb3 O8 Tb2 110.81(14) . . ?
C36 O8 Tb2 127.1(3) . . ?
C36 O8 Tb3 118.1(3) . . ?
C37 O9 Tb2 139.8(5) . . ?
C39 O10 Tb2 133.6(5) . . ?
C40 O11 Tb3 135.7(5) . . ?
C42 O12 Tb3 138.3(4) . . ?
Tb1 O13 H13A 127.6 . . ?
Tb1 O13 H13B 127.8 . . ?
H13A O13 H13B 104.6 . . ?
N2 N1 Tb1 115.3(3) . . ?
C7 N1 Tb1 128.1(4) . . ?
C7 N1 N2 116.3(4) . . ?
N1 N2 Tb2 129.4(3) . . ?
C8 N2 Tb2 119.8(3) . . ?
C8 N2 N1 108.7(4) . . ?
C9 N3 Tb2 119.6(4) . . ?
C13 N3 Tb2 121.3(4) . . ?
C13 N3 C9 118.5(5) . . ?
C14 N4 Tb2 110.4(4) . . ?
C14 N4 C17 111.5(5) . . ?
C15 N4 Tb2 109.6(4) . . ?
C15 N4 C14 108.0(5) . . ?
C15 N4 C17 110.6(5) . . ?
C17 N4 Tb2 106.7(3) . . ?
N6 N5 Tb1 114.1(3) . . ?
C25 N5 Tb1 130.0(3) . . ?
C25 N5 N6 115.6(4) . . ?
N5 N6 Tb3 129.2(3) . . ?
C26 N6 Tb3 120.4(3) . . ?
C26 N6 N5 108.8(4) . . ?
C27 N7 Tb3 120.5(3) . . ?
C31 N7 Tb3 120.7(4) . . ?
C31 N7 C27 118.6(5) . . ?
C32 N8 Tb3 111.6(3) . . ?
C32 N8 C33 107.7(5) . . ?
C32 N8 C35 111.4(5) . . ?
C33 N8 Tb3 109.3(3) . . ?
C33 N8 C35 110.9(5) . . ?
C35 N8 Tb3 105.8(3) . . ?
O1 C1 C2 120.7(6) . . ?
O1 C1 C6 121.8(6) . . ?
C2 C1 C6 117.4(6) . . ?
F3 C1A C39 114.8(8) . . ?
F4 C1A F3 104.8(10) . . ?
F4 C1A F5 109.2(12) . . ?
F4 C1A C39 111.1(8) . . ?
F5 C1A F3 105.0(9) . . ?
F5 C1A C39 111.6(8) . . ?
H1AA C1A H1AB 109.4 . . ?
H1AA C1A H1AC 109.4 . . ?
H1AB C1A H1AC 109.5 . . ?
C39 C1A H1AA 109.1 . . ?
C39 C1A H1AB 109.8 . . ?
C39 C1A H1AC 109.5 . . ?
F1 C1B F2 106.5(12) . . ?
F1 C1B F6 105.0(12) . . ?
F1 C1B C40 114.6(9) . . ?
F2 C1B F6 102.0(11) . . ?
F2 C1B C40 115.4(8) . . ?
F6 C1B C40 112.1(10) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C40 C1B H1BA 109.7 . . ?
C40 C1B H1BB 109.0 . . ?
C40 C1B H1BC 109.8 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.4 . . ?
H1CB C1C H1CC 109.5 . . ?
C42 C1C H1CA 109.9 . . ?
C42 C1C H1CB 109.0 . . ?
C42 C1C H1CC 109.5 . . ?
F7 C1C C42 105.7(8) . . ?
F7 C1C F9 108.7(11) . . ?
F8 C1C C42 111.7(9) . . ?
F8 C1C F7 113.9(10) . . ?
F8 C1C F9 109.5(10) . . ?
F9 C1C C42 107.0(8) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.4 . . ?
H1DB C1D H1DC 109.5 . . ?
C37 C1D H1DA 116.4 . . ?
C37 C1D H1DB 121.1 . . ?
C37 C1D H1DC 88.4 . . ?
F10 C1D C37 112.7(16) . . ?
F11 C1D C37 107.4(17) . . ?
F11 C1D F10 109.1(17) . . ?
F12 C1D C37 104.4(19) . . ?
F12 C1D F10 109.7(17) . . ?
F12 C1D F11 113(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0(7) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C7 123.7(6) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C7 117.6(6) . . ?
N1 C7 C6 125.5(5) . . ?
N1 C7 H7A 117.3 . . ?
C6 C7 H7A 117.3 . . ?
O2 C8 N2 126.1(5) . . ?
O2 C8 C9 116.8(5) . . ?
N2 C8 C9 117.2(5) . . ?
N3 C9 C8 117.1(5) . . ?
N3 C9 C10 122.7(6) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
N3 C13 C12 121.5(6) . . ?
N3 C13 C14 116.3(6) . . ?
C12 C13 C14 122.2(6) . . ?
N4 C14 C13 112.1(5) . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.6 . . ?
N4 C15 H15B 109.6 . . ?
N4 C15 C16 110.5(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
O3 C16 C15 109.8(5) . . ?
O3 C16 H16A 109.7 . . ?
O3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
N4 C17 C18 112.4(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
O4 C18 C17 110.4(5) . . ?
O4 C18 H18A 109.6 . . ?
O4 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C20 120.5(5) . . ?
O5 C19 C24 121.5(5) . . ?
C20 C19 C24 118.0(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.5(6) . . ?
C24 C23 H23 118.7 . . ?
C19 C24 C23 118.4(5) . . ?
C19 C24 C25 125.6(5) . . ?
C23 C24 C25 115.9(5) . . ?
N5 C25 C24 123.8(5) . . ?
N5 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
O6 C26 N6 125.0(5) . . ?
O6 C26 C27 118.0(5) . . ?
N6 C26 C27 117.0(5) . . ?
N7 C27 C26 116.8(5) . . ?
N7 C27 C28 122.5(5) . . ?
C28 C27 C26 120.6(5) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
N7 C31 C30 121.2(6) . . ?
N7 C31 C32 116.8(5) . . ?
C30 C31 C32 122.0(6) . . ?
N8 C32 C31 113.5(5) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
N8 C33 C34 112.1(5) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O7 C34 C33 107.9(5) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
N8 C35 C36 112.4(5) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
O8 C36 C35 110.4(5) . . ?
O8 C36 H36A 109.6 . . ?
O8 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O9 C37 C1D 119.0(7) . . ?
O9 C37 C38 122.7(7) . . ?
C38 C37 C1D 118.3(7) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(7) . . ?
C39 C38 H38 118.6 . . ?
O10 C39 C1A 115.3(8) . . ?
O10 C39 C38 128.3(7) . . ?
C38 C39 C1A 116.3(7) . . ?
O11 C40 C1B 116.8(7) . . ?
O11 C40 C41 126.7(6) . . ?
C41 C40 C1B 116.5(7) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(7) . . ?
C42 C41 H41 118.5 . . ?
O12 C42 C1C 114.4(6) . . ?
O12 C42 C41 125.0(7) . . ?
C41 C42 C1C 120.6(6) . . ?
O15 N9 O14 119.8(8) . . ?
O16 N9 O14 119.6(8) . . ?
O16 N9 O15 120.6(9) . . ?
C43 O17 H17 109.5 . . ?
O17 C43 H43A 109.5 . . ?
O17 C43 H43B 109.5 . . ?
O17 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H18C O18 H18D 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 132.7(6) . . . . ?
Tb1 O1 C1 C6 -48.2(9) . . . . ?
Tb1 O2 C8 N2 25.7(7) . . . . ?
Tb1 O2 C8 C9 -154.2(3) . . . . ?
Tb1 O5 C19 C20 -55.8(7) 3_666 . . . ?
Tb1 O5 C19 C20 132.2(5) . . . . ?
Tb1 O5 C19 C24 -49.6(7) . . . . ?
Tb1 O5 C19 C24 122.4(5) 3_666 . . . ?
Tb1 O6 C26 N6 30.7(7) . . . . ?
Tb1 O6 C26 C27 -149.4(4) . . . . ?
Tb1 N1 N2 Tb2 142.9(2) . . . . ?
Tb1 N1 N2 C8 -20.2(5) . . . . ?
Tb1 N1 C7 C6 7.0(9) . . . . ?
Tb1 N5 N6 Tb3 141.2(2) . . . . ?
Tb1 N5 N6 C26 -23.7(5) . . . . ?
Tb1 N5 C25 C24 7.3(8) . . . . ?
Tb2 O3 C16 C15 -34.5(8) . . . . ?
Tb2 O4 C18 C17 -46.5(6) . . . . ?
Tb2 O8 C36 C35 111.1(5) . . . . ?
Tb2 O9 C37 C1D -177.4(6) . . . . ?
Tb2 O9 C37 C38 0.6(12) . . . . ?
Tb2 O10 C39 C1A -164.8(5) . . . . ?
Tb2 O10 C39 C38 18.2(12) . . . . ?
Tb2 N2 C8 O2 -167.0(4) . . . . ?
Tb2 N2 C8 C9 12.9(6) . . . . ?
Tb2 N3 C9 C8 -5.4(6) . . . . ?
Tb2 N3 C9 C10 172.8(4) . . . . ?
Tb2 N3 C13 C12 -171.6(5) . . . . ?
Tb2 N3 C13 C14 8.6(7) . . . . ?
Tb2 N4 C14 C13 43.0(6) . . . . ?
Tb2 N4 C15 C16 -44.5(6) . . . . ?
Tb2 N4 C17 C18 -33.5(6) . . . . ?
Tb3 O4 C18 C17 112.7(5) . . . . ?
Tb3 O7 C34 C33 -33.0(7) . . . . ?
Tb3 O8 C36 C35 -44.3(6) . . . . ?
Tb3 O11 C40 C1B -175.9(5) . . . . ?
Tb3 O11 C40 C41 5.0(13) . . . . ?
Tb3 O12 C42 C1C 179.2(5) . . . . ?
Tb3 O12 C42 C41 -1.5(12) . . . . ?
Tb3 N6 C26 O6 -168.9(4) . . . . ?
Tb3 N6 C26 C27 11.3(6) . . . . ?
Tb3 N7 C27 C26 -1.2(6) . . . . ?
Tb3 N7 C27 C28 176.5(5) . . . . ?
Tb3 N7 C31 C30 -175.4(5) . . . . ?
Tb3 N7 C31 C32 6.0(8) . . . . ?
Tb3 N8 C32 C31 38.7(7) . . . . ?
Tb3 N8 C33 C34 -46.2(6) . . . . ?
Tb3 N8 C35 C36 -36.3(6) . . . . ?
F1 C1B C40 O11 -1.4(16) . . . . ?
F1 C1B C40 C41 177.7(14) . . . . ?
F2 C1B C40 O11 -125.7(12) . . . . ?
F2 C1B C40 C41 53.5(15) . . . . ?
F3 C1A C39 O10 159.5(9) . . . . ?
F3 C1A C39 C38 -23.1(12) . . . . ?
F4 C1A C39 O10 40.9(13) . . . . ?
F4 C1A C39 C38 -141.7(12) . . . . ?
F5 C1A C39 O10 -81.1(12) . . . . ?
F5 C1A C39 C38 96.2(12) . . . . ?
F6 C1B C40 O11 118.2(13) . . . . ?
F6 C1B C40 C41 -62.6(14) . . . . ?
O1 C1 C2 C3 -179.4(7) . . . . ?
O1 C1 C6 C5 -177.1(6) . . . . ?
O1 C1 C6 C7 1.3(10) . . . . ?
O2 C8 C9 N3 175.0(5) . . . . ?
O2 C8 C9 C10 -3.2(8) . . . . ?
O5 C19 C20 C21 177.9(6) . . . . ?
O5 C19 C24 C23 -175.6(5) . . . . ?
O5 C19 C24 C25 3.4(8) . . . . ?
O6 C26 C27 N7 173.6(5) . . . . ?
O6 C26 C27 C28 -4.2(8) . . . . ?
O9 C37 C38 C39 -6.5(12) . . . . ?
O11 C40 C41 C42 -0.8(14) . . . . ?
N1 N2 C8 O2 -2.0(7) . . . . ?
N1 N2 C8 C9 177.9(4) . . . . ?
N2 N1 C7 C6 -179.3(6) . . . . ?
N2 C8 C9 N3 -4.9(7) . . . . ?
N2 C8 C9 C10 176.8(5) . . . . ?
N3 C9 C10 C11 -2.0(9) . . . . ?
N3 C13 C14 N4 -35.6(8) . . . . ?
N4 C15 C16 O3 52.1(8) . . . . ?
N4 C17 C18 O4 53.1(7) . . . . ?
N5 N6 C26 O6 -2.5(7) . . . . ?
N5 N6 C26 C27 177.7(4) . . . . ?
N6 N5 C25 C24 -179.0(5) . . . . ?
N6 C26 C27 N7 -6.6(7) . . . . ?
N6 C26 C27 C28 175.6(5) . . . . ?
N7 C27 C28 C29 -0.8(10) . . . . ?
N7 C31 C32 N8 -30.9(8) . . . . ?
N8 C33 C34 O7 52.0(7) . . . . ?
N8 C35 C36 O8 54.2(7) . . . . ?
C1 C2 C3 C4 -3.7(14) . . . . ?
C1 C6 C7 N1 17.6(11) . . . . ?
C1B C40 C41 C42 -179.9(8) . . . . ?
C1D C37 C38 C39 171.5(8) . . . . ?
C2 C1 C6 C5 2.1(10) . . . . ?
C2 C1 C6 C7 -179.5(7) . . . . ?
C2 C3 C4 C5 2.1(14) . . . . ?
C3 C4 C5 C6 1.6(13) . . . . ?
C4 C5 C6 C1 -3.7(12) . . . . ?
C4 C5 C6 C7 177.7(7) . . . . ?
C5 C6 C7 N1 -164.0(6) . . . . ?
C6 C1 C2 C3 1.4(11) . . . . ?
C7 N1 N2 Tb2 -31.6(6) . . . . ?
C7 N1 N2 C8 165.3(5) . . . . ?
C8 C9 C10 C11 176.1(6) . . . . ?
C9 N3 C13 C12 -0.7(9) . . . . ?
C9 N3 C13 C14 179.5(5) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C11 C12 C13 N3 0.1(10) . . . . ?
C11 C12 C13 C14 179.9(7) . . . . ?
C12 C13 C14 N4 144.6(6) . . . . ?
C13 N3 C9 C8 -176.6(5) . . . . ?
C13 N3 C9 C10 1.7(8) . . . . ?
C14 N4 C15 C16 -164.8(6) . . . . ?
C14 N4 C17 C18 87.2(6) . . . . ?
C15 N4 C14 C13 162.8(6) . . . . ?
C15 N4 C17 C18 -152.6(5) . . . . ?
C17 N4 C14 C13 -75.4(7) . . . . ?
C17 N4 C15 C16 72.9(7) . . . . ?
C19 C20 C21 C22 -1.4(10) . . . . ?
C19 C24 C25 N5 17.4(9) . . . . ?
C20 C19 C24 C23 2.6(8) . . . . ?
C20 C19 C24 C25 -178.4(5) . . . . ?
C20 C21 C22 C23 0.7(10) . . . . ?
C21 C22 C23 C24 1.7(10) . . . . ?
C22 C23 C24 C19 -3.4(9) . . . . ?
C22 C23 C24 C25 177.5(6) . . . . ?
C23 C24 C25 N5 -163.6(5) . . . . ?
C24 C19 C20 C21 -0.3(9) . . . . ?
C25 N5 N6 Tb3 -33.6(6) . . . . ?
C25 N5 N6 C26 161.6(5) . . . . ?
C26 C27 C28 C29 176.9(6) . . . . ?
C27 N7 C31 C30 0.0(9) . . . . ?
C27 N7 C31 C32 -178.7(5) . . . . ?
C27 C28 C29 C30 -0.8(12) . . . . ?
C28 C29 C30 C31 1.8(13) . . . . ?
C29 C30 C31 N7 -1.5(12) . . . . ?
C29 C30 C31 C32 177.1(7) . . . . ?
C30 C31 C32 N8 150.5(7) . . . . ?
C31 N7 C27 C26 -176.6(5) . . . . ?
C31 N7 C27 C28 1.2(9) . . . . ?
C32 N8 C33 C34 -167.7(5) . . . . ?
C32 N8 C35 C36 85.2(6) . . . . ?
C33 N8 C32 C31 158.7(5) . . . . ?
C33 N8 C35 C36 -154.8(5) . . . . ?
C35 N8 C32 C31 -79.3(6) . . . . ?
C35 N8 C33 C34 70.1(6) . . . . ?
C37 C38 C39 O10 -2.9(13) . . . . ?
C37 C38 C39 C1A -179.9(7) . . . . ?
C40 C41 C42 O12 -1.0(14) . . . . ?
C40 C41 C42 C1C 178.3(8) . . . . ?
F7 C1C C42 O12 -49.1(11) . . . . ?
F7 C1C C42 C41 131.6(10) . . . . ?
F8 C1C C42 O12 -173.5(9) . . . . ?
F8 C1C C42 C41 7.2(13) . . . . ?
F9 C1C C42 O12 66.7(10) . . . . ?
F9 C1C C42 C41 -112.6(10) . . . . ?
F10 C1D C37 O9 171.0(16) . . . . ?
F10 C1D C37 C38 -7.1(18) . . . . ?
F11 C1D C37 O9 51(2) . . . . ?
F11 C1D C37 C38 -127(2) . . . . ?
F12 C1D C37 O9 -70(2) . . . . ?
F12 C1D C37 C38 112(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.239 0.272 0.568 125.5 19.8 '2 H2O'
2 0.239 0.228 0.068 125.5 19.6 '2 H2O'
3 0.761 0.728 0.432 125.5 16.0 '2 H2O'
4 0.761 0.772 0.932 125.5 16.1 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.709
_vrf_PLAT420_aj1920              
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13B     .     Please Check 
RESPONSE: The acceptor moiety of D-H belongs to lattice solvent molecule 
which is involved in disorder and therefore squeezed.
;
_vrf_PLAT910_aj1920              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE:  These low angle reflections are probably missing due to the beamstop.
;
_vrf_PLAT971_aj1920              
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Tb3             3.59 eA-3  
RESPONSE: The residual density is around the heavy metal atom, which might be 
caused by the improper absorption correction or the highly polarized electron 
densities.
;
####################################################################### 
# 
# 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_aj1851
_database_code_depnum_ccdc_archive 'CCDC 2263147'
loop_
_audit_author_name
_audit_author_address
'Pawan Kumar'
;Indian Institute Of Technology Kanpur
India
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-18
_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         'C94 H100 Dy6 F12 N16 O26, 2(N O3), 2(C H4 O)'
_chemical_formula_sum            'C96 H108 Dy6 F12 N18 O34'
_chemical_formula_weight         3261.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         DyCHNOF
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                   14.9080(4)
_cell_length_b                   20.2610(6)
_cell_length_c                   19.5143(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.266(3)
_cell_angle_gamma                90
_cell_volume                     5833.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21082
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      29.0520
_cell_measurement_theta_min      2.8740
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56046
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  96.00   0.50   15.00    --    7.10  77.00  90.00   78
  2  ω     50.00  94.00   0.50   15.00    --    7.10  77.00-180.00   88
  3  ω    -17.00  44.00   0.50   15.00    --    7.10 -38.00  90.00  122
  4  ω    -82.00 -33.00   0.50   15.00    --    7.10 -38.00  90.00   98
  5  ω    -13.00  33.00   0.50   15.00    --   -7.50 -82.00  30.00   92
  6  ω    -40.00 -15.00   0.50   15.00    --   -7.50 -77.00-150.00   50
  7  ω    -59.00  -9.00   0.50   15.00    --   -7.50 -82.00 -60.00  100
  8  ω     -2.00  31.00   0.50   15.00    --   -7.50 -77.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189663000
_diffrn_orient_matrix_UB_12      0.0313047000
_diffrn_orient_matrix_UB_13      -0.0098002000
_diffrn_orient_matrix_UB_21      -0.0363271000
_diffrn_orient_matrix_UB_22      -0.0064654000
_diffrn_orient_matrix_UB_23      0.0188498000
_diffrn_orient_matrix_UB_31      0.0251335000
_diffrn_orient_matrix_UB_32      0.0142552000
_diffrn_orient_matrix_UB_33      0.0299782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10801
_reflns_number_total             13654
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         13654
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.031
_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)+(0.0537P)²+30.8981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1A-F10 \\sim C1A-F11 \\sim C1A-F12
 with sigma of 0.02
 O13-C43 \\sim O13-C43A
 with sigma of 0.02
 C1D-F1 \\sim C1D-F2 \\sim C1D-F6
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
 C1B-F3 \\sim C1B-F4 \\sim C1B-F5
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
O13 \\sim C43: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F7 \\sim F8 \\sim F9 \\sim C1C: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.004
F1 \\sim F2 \\sim F6 \\sim C1D: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.004
F3 \\sim F4 \\sim F5 \\sim C1B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.004
Uanis(C43A) = Uanis(C43)
4. Rigid body (RIGU) restrains
 O13, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F6, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F4, F5, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H13a)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C43A)=
 Sof(H43d)=Sof(H43e)=Sof(H43f)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(H13)=Sof(H1Ca)=Sof(H1Cb)=Sof(H1Cc)=Sof(C43)=
 Sof(H43a)=Sof(H43b)=Sof(H43c)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1Da)=Sof(H1Db)=Sof(H1Dc)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1Ba)=Sof(H1Bb)=Sof(H1Bc)=FVAR(2)
6.a Riding coordinates:
 O13(H13a), O13(H13), C1A(H1Aa,H1Ab,H1Ac), C1B(H1Ba,H1Bb,H1Bc), C1C(H1Ca,H1Cb,
 H1Cc), C1D(H1Da,H1Db,H1Dc)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,
 H18b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b),
 C36(H36a,H36b)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3a), C4(H4), C5(H5), C7(H7a), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C41(H41), C38(H38)
6.d Idealised Me refined as rotating group:
 C43(H43a,H43b,H43c), C43A(H43d,H43e,H43f), C44(H44a,H44b,H44c)
6.e Idealised tetrahedral OH refined as rotating group:
 O7(H7), O17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.51370(2) 0.41167(2) 0.46813(2) 0.02735(8) Uani 1 1 d . . . . .
Dy3 Dy 0.70201(2) 0.38650(2) 0.23568(2) 0.02673(8) Uani 1 1 d . . . . .
Dy2 Dy 0.77620(2) 0.25152(2) 0.36268(2) 0.02786(8) Uani 1 1 d . . . . .
F1 F 0.5381(10) 0.0957(6) 0.4007(8) 0.131(3) Uani 0.602(7) 1 d D U P A 2
F2 F 0.5977(8) 0.0060(5) 0.3874(7) 0.113(3) Uani 0.602(7) 1 d D U P A 2
F3 F 0.8895(11) 0.0512(8) 0.5327(8) 0.105(4) Uani 0.398(7) 1 d D U P A 1
F4 F 0.9783(12) 0.0831(8) 0.4684(9) 0.111(4) Uani 0.398(7) 1 d D U P A 1
F5 F 0.9018(11) -0.0008(7) 0.4465(8) 0.105(4) Uani 0.398(7) 1 d D U P A 1
F6 F 0.5672(9) 0.0677(5) 0.3051(8) 0.125(3) Uani 0.602(7) 1 d D U P A 2
F7 F 0.6079(17) 0.6023(10) 0.0584(10) 0.102(4) Uani 0.262(6) 1 d D U P B 2
F8 F 0.5936(16) 0.5088(10) 0.0197(10) 0.104(4) Uani 0.262(6) 1 d D U P B 2
F9 F 0.7028(15) 0.5588(11) 0.0171(10) 0.104(4) Uani 0.262(6) 1 d D U P B 2
F10 F 0.8299(7) 0.5993(4) 0.3288(4) 0.101(3) Uani 0.738(6) 1 d D . P B 1
F11 F 0.8746(6) 0.6352(4) 0.2399(5) 0.096(3) Uani 0.738(6) 1 d D . P B 1
F12 F 0.9360(5) 0.5496(4) 0.2899(5) 0.102(3) Uani 0.738(6) 1 d D . P B 1
O1 O 0.3991(3) 0.3366(2) 0.4494(3) 0.0422(11) Uani 1 1 d . . . . .
O2 O 0.6496(3) 0.3714(2) 0.5246(2) 0.0306(9) Uani 1 1 d . . . . .
O3 O 0.8401(3) 0.1893(3) 0.2760(3) 0.0412(11) Uani 1 1 d . . . . .
H3 H 0.825(6) 0.147(5) 0.270(5) 0.062 Uiso 1 1 d R . . . .
O4 O 0.8066(3) 0.35550(19) 0.3287(2) 0.0275(8) Uani 1 1 d . . . . .
O5 O 0.5922(3) 0.5051(2) 0.5158(2) 0.0307(9) Uani 1 1 d . . . . .
O6 O 0.4582(3) 0.4238(2) 0.3509(2) 0.0334(9) Uani 1 1 d . . . . .
O7 O 0.8306(3) 0.3675(2) 0.1752(2) 0.0385(10) Uani 1 1 d . . . . .
H7 H 0.879223 0.389045 0.179585 0.058 Uiso 1 1 calc GR . . . .
O8 O 0.6770(3) 0.28122(19) 0.2675(2) 0.0281(8) Uani 1 1 d . . . . .
O11 O 0.6610(3) 0.4615(2) 0.1434(2) 0.0394(10) Uani 1 1 d . . . . .
O12 O 0.7820(3) 0.4836(2) 0.2602(2) 0.0325(9) Uani 1 1 d . . . . .
O9 O 0.6782(3) 0.1611(2) 0.3535(2) 0.0393(10) Uani 1 1 d . . . . .
O10 O 0.8457(4) 0.1638(2) 0.4307(3) 0.0466(12) Uani 1 1 d . . . . .
O13 O 0.4818(4) 0.3830(3) 0.5821(3) 0.0481(12) Uani 1 1 d D U . . .
H13A H 0.522602 0.407078 0.606986 0.072 Uiso 0.262(6) 1 d R . P B 4
H13 H 0.423262 0.386878 0.579536 0.072 Uiso 0.738(6) 1 d R . P B 3
N1 N 0.5728(3) 0.3078(2) 0.4209(3) 0.0298(11) Uani 1 1 d . . . . .
N2 N 0.6676(3) 0.2987(2) 0.4363(2) 0.0264(10) Uani 1 1 d . . . . .
N3 N 0.8493(3) 0.3015(3) 0.4748(2) 0.0305(11) Uani 1 1 d . . . . .
N4 N 0.9511(3) 0.2671(3) 0.3725(3) 0.0366(12) Uani 1 1 d . . . . .
N5 N 0.6239(3) 0.4472(2) 0.3894(2) 0.0248(10) Uani 1 1 d . . . . .
N6 N 0.6018(3) 0.4273(2) 0.3192(2) 0.0249(10) Uani 1 1 d . . . . .
N7 N 0.5352(4) 0.3747(3) 0.1955(3) 0.0331(11) Uani 1 1 d . . . . .
N8 N 0.6627(4) 0.3157(3) 0.1244(3) 0.0342(12) Uani 1 1 d . . . . .
C1 C 0.3719(5) 0.3007(4) 0.3932(4) 0.0447(17) Uani 1 1 d . . . . .
C1A C 0.8605(6) 0.5823(4) 0.2712(4) 0.060(2) Uani 1 1 d D . . . .
H1AA H 0.834747 0.601510 0.310163 0.090 Uiso 0.262(6) 1 d R . P B 2
H1AB H 0.877577 0.617760 0.241443 0.090 Uiso 0.262(6) 1 d R . P B 2
H1AC H 0.914327 0.556300 0.288823 0.090 Uiso 0.262(6) 1 d R . P B 2
C1B C 0.9042(9) 0.0596(6) 0.4718(7) 0.106(3) Uani 1 1 d D U . . .
H1BA H 0.964016 0.081879 0.475903 0.160 Uiso 0.398(7) 1 d R . P A 2
H1BB H 0.904486 0.020639 0.443673 0.160 Uiso 0.398(7) 1 d R . P A 2
H1BC H 0.892676 0.047969 0.518823 0.160 Uiso 0.398(7) 1 d R . P A 2
C1C C 0.6424(9) 0.5453(5) 0.0576(5) 0.101(4) Uani 1 1 d D U . . .
H1CA H 0.602826 0.512214 0.032099 0.151 Uiso 0.738(6) 1 d R . P B 1
H1CB H 0.690896 0.557104 0.030829 0.151 Uiso 0.738(6) 1 d R . P B 1
H1CC H 0.606976 0.584734 0.064909 0.151 Uiso 0.738(6) 1 d R . P B 1
C1D C 0.5966(10) 0.0657(6) 0.3652(8) 0.122(3) Uani 1 1 d D U . . .
H1DA H 0.547386 0.093904 0.376584 0.184 Uiso 0.602(7) 1 d R . P A 1
H1DB H 0.601586 0.026504 0.394894 0.184 Uiso 0.602(7) 1 d R . P A 1
H1DC H 0.583706 0.052204 0.316554 0.184 Uiso 0.602(7) 1 d R . P A 1
C2 C 0.2792(5) 0.2958(4) 0.3664(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.235959 0.317597 0.389640 0.068 Uiso 1 1 calc R . . . .
C3 C 0.2498(6) 0.2604(5) 0.3075(5) 0.067(3) Uani 1 1 d . . . . .
H3A H 0.187281 0.260806 0.288869 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3098(5) 0.2241(5) 0.2751(5) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.288619 0.197869 0.235682 0.076 Uiso 1 1 calc R . . . .
C5 C 0.3995(5) 0.2264(4) 0.3002(4) 0.0500(19) Uani 1 1 d . . . . .
H5 H 0.440617 0.200611 0.278519 0.060 Uiso 1 1 calc R . . . .
C6 C 0.4335(4) 0.2659(3) 0.3577(4) 0.0391(15) Uani 1 1 d . . . . .
C7 C 0.5302(4) 0.2647(3) 0.3796(3) 0.0345(14) Uani 1 1 d . . . . .
H7A H 0.564454 0.230323 0.362729 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6981(4) 0.3357(3) 0.4911(3) 0.0280(12) Uani 1 1 d . . . . .
C9 C 0.7976(4) 0.3354(3) 0.5142(3) 0.0274(12) Uani 1 1 d . . . . .
C10 C 0.8334(4) 0.3692(3) 0.5729(3) 0.0333(13) Uani 1 1 d . . . . .
H10 H 0.795177 0.391063 0.600677 0.040 Uiso 1 1 calc R . . . .
C11 C 0.9269(5) 0.3706(4) 0.5905(3) 0.0419(16) Uani 1 1 d . . . . .
H11 H 0.953866 0.394015 0.630454 0.050 Uiso 1 1 calc R . . . .
C12 C 0.9798(4) 0.3382(4) 0.5502(3) 0.0406(16) Uani 1 1 d . . . . .
H12 H 1.043911 0.338879 0.561460 0.049 Uiso 1 1 calc R . . . .
C13 C 0.9385(4) 0.3038(3) 0.4920(3) 0.0368(14) Uani 1 1 d . . . . .
C14 C 0.9927(4) 0.2660(4) 0.4457(4) 0.0441(17) Uani 1 1 d . . . . .
H14A H 1.054306 0.285145 0.449682 0.053 Uiso 1 1 calc R . . . .
H14B H 0.998680 0.219647 0.461698 0.053 Uiso 1 1 calc R . . . .
C15 C 0.9896(5) 0.2125(4) 0.3352(4) 0.0454(17) Uani 1 1 d . . . . .
H15A H 0.991969 0.171817 0.363543 0.055 Uiso 1 1 calc R . . . .
H15B H 1.052298 0.223820 0.328400 0.055 Uiso 1 1 calc R . . . .
C16 C 0.9333(5) 0.2000(4) 0.2658(4) 0.0481(18) Uani 1 1 d . . . . .
H16A H 0.937034 0.238476 0.235046 0.058 Uiso 1 1 calc R . . . .
H16B H 0.956443 0.160791 0.243781 0.058 Uiso 1 1 calc R . . . .
C17 C 0.9656(4) 0.3318(4) 0.3394(4) 0.0418(16) Uani 1 1 d . . . . .
H17A H 0.964944 0.324969 0.289052 0.050 Uiso 1 1 calc R . . . .
H17B H 1.026072 0.349079 0.358690 0.050 Uiso 1 1 calc R . . . .
C18 C 0.8938(4) 0.3829(3) 0.3503(3) 0.0317(13) Uani 1 1 d . . . . .
H18A H 0.899850 0.395259 0.399782 0.038 Uiso 1 1 calc R . . . .
H18B H 0.901943 0.423100 0.323031 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6824(4) 0.5139(3) 0.5251(3) 0.0288(12) Uani 1 1 d . . . . .
C20 C 0.7271(4) 0.5368(3) 0.5886(3) 0.0351(14) Uani 1 1 d . . . . .
H20 H 0.692922 0.544952 0.625199 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8191(4) 0.5477(3) 0.5994(3) 0.0369(14) Uani 1 1 d . . . . .
H21 H 0.847681 0.561846 0.643641 0.044 Uiso 1 1 calc R . . . .
C22 C 0.8707(4) 0.5384(3) 0.5463(3) 0.0342(14) Uani 1 1 d . . . . .
H22 H 0.934076 0.546790 0.553578 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8289(4) 0.5170(3) 0.4837(3) 0.0310(13) Uani 1 1 d . . . . .
H23 H 0.863826 0.511815 0.447006 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7363(4) 0.5022(3) 0.4716(3) 0.0274(12) Uani 1 1 d . . . . .
C25 C 0.7002(4) 0.4770(3) 0.4031(3) 0.0275(12) Uani 1 1 d . . . . .
H25 H 0.735253 0.483112 0.366545 0.033 Uiso 1 1 calc R . . . .
C26 C 0.5133(4) 0.4157(3) 0.3075(3) 0.0281(12) Uani 1 1 d . . . . .
C27 C 0.4759(4) 0.3899(3) 0.2379(3) 0.0325(13) Uani 1 1 d . . . . .
C28 C 0.3828(5) 0.3808(4) 0.2202(4) 0.0423(16) Uani 1 1 d . . . . .
H28 H 0.341732 0.391992 0.251352 0.051 Uiso 1 1 calc R . . . .
C29 C 0.3524(5) 0.3548(4) 0.1553(4) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.289342 0.348943 0.140877 0.065 Uiso 1 1 calc R . . . .
C30 C 0.4124(5) 0.3378(4) 0.1124(4) 0.0484(18) Uani 1 1 d . . . . .
H30 H 0.391922 0.318670 0.068528 0.058 Uiso 1 1 calc R . . . .
C31 C 0.5044(5) 0.3486(3) 0.1335(3) 0.0388(15) Uani 1 1 d . . . . .
C32 C 0.5737(5) 0.3333(4) 0.0864(3) 0.0416(16) Uani 1 1 d . . . . .
H32A H 0.551251 0.296341 0.055443 0.050 Uiso 1 1 calc R . . . .
H32B H 0.580541 0.372344 0.057009 0.050 Uiso 1 1 calc R . . . .
C33 C 0.7317(5) 0.3270(4) 0.0782(3) 0.0414(16) Uani 1 1 d . . . . .
H33A H 0.720979 0.370607 0.055607 0.050 Uiso 1 1 calc R . . . .
H33B H 0.724968 0.292937 0.041420 0.050 Uiso 1 1 calc R . . . .
C34 C 0.8264(5) 0.3247(4) 0.1163(3) 0.0425(16) Uani 1 1 d . . . . .
H34A H 0.842183 0.279058 0.131458 0.051 Uiso 1 1 calc R . . . .
H34B H 0.869891 0.339566 0.085616 0.051 Uiso 1 1 calc R . . . .
C35 C 0.6650(5) 0.2460(3) 0.1492(4) 0.0398(15) Uani 1 1 d . . . . .
H35A H 0.728262 0.229776 0.154536 0.048 Uiso 1 1 calc R . . . .
H35B H 0.628435 0.218338 0.113869 0.048 Uiso 1 1 calc R . . . .
C36 C 0.6292(5) 0.2382(3) 0.2173(3) 0.0365(14) Uani 1 1 d . . . . .
H36A H 0.563712 0.248800 0.211202 0.044 Uiso 1 1 calc R . . . .
H36B H 0.637000 0.191931 0.233420 0.044 Uiso 1 1 calc R . . . .
C40 C 0.6840(6) 0.5175(4) 0.1266(4) 0.054(2) Uani 1 1 d . . . . .
C41 C 0.7477(7) 0.5578(4) 0.1668(4) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.760207 0.600304 0.149957 0.084 Uiso 1 1 calc R . . . .
C42 C 0.7926(5) 0.5375(4) 0.2299(4) 0.0466(17) Uani 1 1 d . . . . .
C37 C 0.6789(6) 0.1020(4) 0.3740(5) 0.063(2) Uani 1 1 d . . . . .
C38 C 0.7516(7) 0.0700(4) 0.4107(6) 0.078(3) Uani 1 1 d . . . . .
H38 H 0.747292 0.024037 0.419224 0.094 Uiso 1 1 calc R . . . .
C39 C 0.8300(7) 0.1023(5) 0.4355(5) 0.066(3) Uani 1 1 d . . . . .
C43 C 0.5153(7) 0.4084(5) 0.6459(5) 0.046(2) Uani 0.738(6) 1 d D U P B 3
H43A H 0.574770 0.428349 0.643939 0.070 Uiso 0.738(6) 1 calc GR . P B 3
H43B H 0.521432 0.372897 0.680324 0.070 Uiso 0.738(6) 1 calc GR . P B 3
H43C H 0.473636 0.442058 0.658846 0.070 Uiso 0.738(6) 1 calc GR . P B 3
C43A C 0.4210(17) 0.3775(14) 0.6286(12) 0.046(2) Uani 0.262(6) 1 d D . P B 4
H43D H 0.362570 0.396187 0.608320 0.070 Uiso 0.262(6) 1 calc GR . P B 4
H43E H 0.444073 0.401587 0.671097 0.070 Uiso 0.262(6) 1 calc GR . P B 4
H43F H 0.413179 0.330870 0.639615 0.070 Uiso 0.262(6) 1 calc GR . P B 4
O14 O 0.2094(8) 0.4738(7) 0.2359(6) 0.152(5) Uani 1 1 d . . . . .
O15 O 0.0935(9) 0.5379(6) 0.2200(8) 0.181(6) Uani 1 1 d . . . . .
O16 O 0.2213(9) 0.5726(5) 0.2668(5) 0.127(4) Uani 1 1 d . . . . .
N9 N 0.1690(8) 0.5327(8) 0.2417(6) 0.110(4) Uani 1 1 d . . . . .
O17 O 0.3337(5) 0.3040(5) 0.5585(4) 0.100(3) Uani 1 1 d . . . . .
H17 H 0.344276 0.313447 0.518541 0.150 Uiso 1 1 calc GR . . . .
C44 C 0.2437(9) 0.3113(9) 0.5615(9) 0.138(6) Uani 1 1 d . . . . .
H44A H 0.234570 0.319518 0.609475 0.207 Uiso 1 1 calc GR . . . .
H44B H 0.211552 0.270940 0.544668 0.207 Uiso 1 1 calc GR . . . .
H44C H 0.220173 0.348648 0.532448 0.207 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.278(5) . ?
Dy1 O2 2.311(4) . ?
Dy1 O5 2.362(4) 3_666 ?
Dy1 O5 2.345(4) . ?
Dy1 O6 2.331(4) . ?
Dy1 O13 2.412(5) . ?
Dy1 N1 2.507(5) . ?
Dy1 N5 2.512(5) . ?
Dy3 O4 2.303(4) . ?
Dy3 O7 2.422(4) . ?
Dy3 O8 2.267(4) . ?
Dy3 O11 2.369(4) . ?
Dy3 O12 2.314(4) . ?
Dy3 N6 2.504(5) . ?
Dy3 N7 2.509(5) . ?
Dy3 N8 2.597(5) . ?
Dy2 O3 2.413(4) . ?
Dy2 O4 2.274(4) . ?
Dy2 O8 2.283(4) . ?
Dy2 O9 2.334(4) . ?
Dy2 O10 2.366(5) . ?
Dy2 N2 2.503(5) . ?
Dy2 N3 2.513(5) . ?
Dy2 N4 2.605(5) . ?
F1 C1D 1.335(13) . ?
F2 C1D 1.285(12) . ?
F3 C1B 1.252(15) . ?
F4 C1B 1.213(15) . ?
F5 C1B 1.319(15) . ?
F6 C1D 1.193(13) . ?
F7 C1C 1.266(18) . ?
F8 C1C 1.212(18) . ?
F9 C1C 1.309(19) . ?
F10 C1A 1.319(10) . ?
F11 C1A 1.266(9) . ?
F12 C1A 1.312(10) . ?
O1 C1 1.328(8) . ?
O2 C8 1.269(7) . ?
O3 H3 0.88(9) . ?
O3 C16 1.448(8) . ?
O4 C18 1.420(7) . ?
O5 C19 1.343(7) . ?
O6 C26 1.272(7) . ?
O7 H7 0.8400 . ?
O7 C34 1.434(8) . ?
O8 C36 1.423(7) . ?
O11 C40 1.242(9) . ?
O12 C42 1.263(8) . ?
O9 C37 1.262(9) . ?
O10 C39 1.274(11) . ?
O13 H13A 0.8704 . ?
O13 H13 0.8702 . ?
O13 C43 1.372(10) . ?
O13 C43A 1.376(18) . ?
N1 N2 1.415(7) . ?
N1 C7 1.291(8) . ?
N2 C8 1.330(8) . ?
N3 C9 1.353(7) . ?
N3 C13 1.325(8) . ?
N4 C14 1.473(9) . ?
N4 C15 1.485(8) . ?
N4 C17 1.491(9) . ?
N5 N6 1.421(6) . ?
N5 C25 1.282(7) . ?
N6 C26 1.327(7) . ?
N7 C27 1.332(8) . ?
N7 C31 1.339(8) . ?
N8 C32 1.469(9) . ?
N8 C33 1.480(8) . ?
N8 C35 1.492(8) . ?
C1 C2 1.409(10) . ?
C1 C6 1.417(10) . ?
C1A H1AA 0.9801 . ?
C1A H1AB 0.9799 . ?
C1A H1AC 0.9801 . ?
C1A C42 1.505(11) . ?
C1B H1BA 0.9914 . ?
C1B H1BB 0.9619 . ?
C1B H1BC 0.9874 . ?
C1B C39 1.500(14) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9803 . ?
C1C C40 1.508(11) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9804 . ?
C1D H1DC 0.9802 . ?
C1D C37 1.419(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(12) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(10) . ?
C6 C7 1.444(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.487(8) . ?
C9 C10 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(9) . ?
C13 C14 1.505(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.509(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.398(8) . ?
C19 C24 1.426(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(8) . ?
C24 C25 1.460(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.487(8) . ?
C27 C28 1.394(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.354(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(10) . ?
C31 C32 1.511(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.499(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C40 C41 1.404(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(10) . ?
C37 C38 1.372(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
O14 N9 1.348(17) . ?
O15 N9 1.148(14) . ?
O16 N9 1.179(14) . ?
O17 H17 0.8400 . ?
O17 C44 1.359(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 115.26(16) . . ?
O1 Dy1 O5 157.31(15) . . ?
O1 Dy1 O5 89.92(15) . 3_666 ?
O1 Dy1 O6 76.15(17) . . ?
O1 Dy1 O13 75.22(18) . . ?
O1 Dy1 N1 71.05(16) . . ?
O1 Dy1 N5 129.40(16) . . ?
O2 Dy1 O5 138.19(14) . 3_666 ?
O2 Dy1 O5 75.09(14) . . ?
O2 Dy1 O6 131.89(14) . . ?
O2 Dy1 O13 75.60(16) . . ?
O2 Dy1 N1 63.18(15) . . ?
O2 Dy1 N5 77.70(14) . . ?
O5 Dy1 O5 71.07(15) . 3_666 ?
O5 Dy1 O13 79.91(16) 3_666 . ?
O5 Dy1 O13 88.96(16) . . ?
O5 Dy1 N1 129.88(15) . . ?
O5 Dy1 N1 157.70(15) 3_666 . ?
O5 Dy1 N5 112.65(15) 3_666 . ?
O5 Dy1 N5 71.23(14) . . ?
O6 Dy1 O5 84.61(14) . 3_666 ?
O6 Dy1 O5 112.98(15) . . ?
O6 Dy1 O13 147.30(16) . . ?
O6 Dy1 N1 79.71(15) . . ?
O6 Dy1 N5 62.61(14) . . ?
O13 Dy1 N1 105.28(17) . . ?
O13 Dy1 N5 150.08(16) . . ?
N1 Dy1 N5 73.76(15) . . ?
O4 Dy3 O7 81.22(15) . . ?
O4 Dy3 O11 147.75(15) . . ?
O4 Dy3 O12 78.37(14) . . ?
O4 Dy3 N6 88.68(14) . . ?
O4 Dy3 N7 138.46(16) . . ?
O4 Dy3 N8 123.62(15) . . ?
O7 Dy3 N6 163.25(15) . . ?
O7 Dy3 N7 130.58(16) . . ?
O7 Dy3 N8 66.67(16) . . ?
O8 Dy3 O4 69.34(14) . . ?
O8 Dy3 O7 99.03(15) . . ?
O8 Dy3 O11 140.98(14) . . ?
O8 Dy3 O12 147.47(14) . . ?
O8 Dy3 N6 89.75(15) . . ?
O8 Dy3 N7 78.53(16) . . ?
O8 Dy3 N8 71.52(15) . . ?
O11 Dy3 O7 82.36(17) . . ?
O11 Dy3 N6 99.78(16) . . ?
O11 Dy3 N7 71.78(17) . . ?
O11 Dy3 N8 73.51(16) . . ?
O12 Dy3 O7 79.36(15) . . ?
O12 Dy3 O11 71.42(15) . . ?
O12 Dy3 N6 85.55(15) . . ?
O12 Dy3 N7 127.15(16) . . ?
O12 Dy3 N8 133.61(16) . . ?
N6 Dy3 N7 65.03(16) . . ?
N6 Dy3 N8 129.96(16) . . ?
N7 Dy3 N8 65.90(17) . . ?
O3 Dy2 N2 162.71(16) . . ?
O3 Dy2 N3 130.99(16) . . ?
O3 Dy2 N4 67.90(17) . . ?
O4 Dy2 O3 99.44(16) . . ?
O4 Dy2 O8 69.57(14) . . ?
O4 Dy2 O9 148.61(15) . . ?
O4 Dy2 O10 140.37(16) . . ?
O4 Dy2 N2 89.20(15) . . ?
O4 Dy2 N3 78.56(15) . . ?
O4 Dy2 N4 70.73(16) . . ?
O8 Dy2 O3 80.88(15) . . ?
O8 Dy2 O9 79.60(15) . . ?
O8 Dy2 O10 146.59(16) . . ?
O8 Dy2 N2 88.26(15) . . ?
O8 Dy2 N3 138.73(15) . . ?
O8 Dy2 N4 123.52(16) . . ?
O9 Dy2 O3 80.89(17) . . ?
O9 Dy2 O10 70.86(17) . . ?
O9 Dy2 N2 83.96(16) . . ?
O9 Dy2 N3 124.83(17) . . ?
O9 Dy2 N4 135.18(17) . . ?
O10 Dy2 O3 79.39(17) . . ?
O10 Dy2 N2 103.43(16) . . ?
O10 Dy2 N3 73.38(17) . . ?
O10 Dy2 N4 72.36(18) . . ?
N2 Dy2 N3 65.26(16) . . ?
N2 Dy2 N4 129.35(16) . . ?
N3 Dy2 N4 65.36(16) . . ?
C1 O1 Dy1 129.1(4) . . ?
C8 O2 Dy1 118.7(4) . . ?
Dy2 O3 H3 119(6) . . ?
C16 O3 Dy2 120.0(4) . . ?
C16 O3 H3 111(6) . . ?
Dy2 O4 Dy3 110.01(16) . . ?
C18 O4 Dy3 127.9(4) . . ?
C18 O4 Dy2 119.2(3) . . ?
Dy1 O5 Dy1 108.93(15) . 3_666 ?
C19 O5 Dy1 126.4(3) . . ?
C19 O5 Dy1 124.2(3) . 3_666 ?
C26 O6 Dy1 117.9(4) . . ?
Dy3 O7 H7 126.9 . . ?
C34 O7 Dy3 122.7(4) . . ?
C34 O7 H7 109.5 . . ?
Dy3 O8 Dy2 110.97(16) . . ?
C36 O8 Dy3 118.3(4) . . ?
C36 O8 Dy2 126.9(4) . . ?
C40 O11 Dy3 137.3(5) . . ?
C42 O12 Dy3 137.2(4) . . ?
C37 O9 Dy2 138.1(6) . . ?
C39 O10 Dy2 134.8(6) . . ?
Dy1 O13 H13A 99.5 . . ?
Dy1 O13 H13 104.7 . . ?
C43 O13 Dy1 130.7(6) . . ?
C43 O13 H13 104.5 . . ?
C43A O13 Dy1 149.8(12) . . ?
C43A O13 H13A 98.7 . . ?
N2 N1 Dy1 115.1(3) . . ?
C7 N1 Dy1 129.0(4) . . ?
C7 N1 N2 115.5(5) . . ?
N1 N2 Dy2 129.6(3) . . ?
C8 N2 Dy2 120.1(4) . . ?
C8 N2 N1 108.2(5) . . ?
C9 N3 Dy2 119.3(4) . . ?
C13 N3 Dy2 121.9(4) . . ?
C13 N3 C9 118.1(5) . . ?
C14 N4 Dy2 110.3(4) . . ?
C14 N4 C15 109.0(5) . . ?
C14 N4 C17 111.5(6) . . ?
C15 N4 Dy2 109.1(4) . . ?
C15 N4 C17 110.6(5) . . ?
C17 N4 Dy2 106.3(4) . . ?
N6 N5 Dy1 115.3(3) . . ?
C25 N5 Dy1 130.3(4) . . ?
C25 N5 N6 114.3(5) . . ?
N5 N6 Dy3 130.1(3) . . ?
C26 N6 Dy3 120.1(4) . . ?
C26 N6 N5 107.6(4) . . ?
C27 N7 Dy3 120.0(4) . . ?
C27 N7 C31 118.7(6) . . ?
C31 N7 Dy3 121.1(4) . . ?
C32 N8 Dy3 111.5(4) . . ?
C32 N8 C33 108.1(5) . . ?
C32 N8 C35 111.8(5) . . ?
C33 N8 Dy3 109.4(4) . . ?
C33 N8 C35 111.0(5) . . ?
C35 N8 Dy3 105.0(4) . . ?
O1 C1 C2 120.8(6) . . ?
O1 C1 C6 122.3(6) . . ?
C2 C1 C6 116.9(6) . . ?
F10 C1A C42 109.0(7) . . ?
F11 C1A F10 107.0(8) . . ?
F11 C1A F12 111.6(8) . . ?
F11 C1A C42 113.4(7) . . ?
F12 C1A F10 106.4(8) . . ?
F12 C1A C42 109.1(7) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.4 . . ?
C42 C1A H1AA 110.3 . . ?
C42 C1A H1AB 109.7 . . ?
C42 C1A H1AC 108.5 . . ?
F3 C1B F5 103.3(12) . . ?
F3 C1B C39 108.0(12) . . ?
F4 C1B F3 112.9(15) . . ?
F4 C1B F5 108.6(13) . . ?
F4 C1B C39 111.4(12) . . ?
F5 C1B C39 112.3(12) . . ?
H1BA C1B H1BB 110.1 . . ?
H1BA C1B H1BC 107.9 . . ?
H1BB C1B H1BC 110.4 . . ?
C39 C1B H1BA 111.8 . . ?
C39 C1B H1BB 105.5 . . ?
C39 C1B H1BC 111.2 . . ?
F7 C1C F9 97.6(13) . . ?
F7 C1C C40 116.5(13) . . ?
F8 C1C F7 110.8(15) . . ?
F8 C1C F9 99.5(14) . . ?
F8 C1C C40 116.7(13) . . ?
F9 C1C C40 112.8(13) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.4 . . ?
C40 C1C H1CA 109.7 . . ?
C40 C1C H1CB 109.1 . . ?
C40 C1C H1CC 109.6 . . ?
F1 C1D C37 108.6(11) . . ?
F2 C1D F1 103.3(12) . . ?
F2 C1D C37 118.5(13) . . ?
F6 C1D F1 108.7(15) . . ?
F6 C1D F2 110.4(13) . . ?
F6 C1D C37 106.9(12) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C37 C1D H1DA 109.5 . . ?
C37 C1D H1DB 110.9 . . ?
C37 C1D H1DC 108.0 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(7) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.6(6) . . ?
C5 C6 C1 119.2(6) . . ?
C5 C6 C7 117.1(6) . . ?
N1 C7 C6 123.7(6) . . ?
N1 C7 H7A 118.2 . . ?
C6 C7 H7A 118.2 . . ?
O2 C8 N2 125.6(5) . . ?
O2 C8 C9 117.5(5) . . ?
N2 C8 C9 116.9(5) . . ?
N3 C9 C8 117.0(5) . . ?
N3 C9 C10 122.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(6) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
N3 C13 C12 122.2(6) . . ?
N3 C13 C14 115.8(6) . . ?
C12 C13 C14 122.0(6) . . ?
N4 C14 C13 112.8(5) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 109.4 . . ?
N4 C15 H15B 109.4 . . ?
N4 C15 C16 111.1(6) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
O3 C16 C15 108.9(6) . . ?
O3 C16 H16A 109.9 . . ?
O3 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
N4 C17 C18 112.7(5) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O4 C18 C17 108.9(5) . . ?
O4 C18 H18A 109.9 . . ?
O4 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O5 C19 C20 120.3(5) . . ?
O5 C19 C24 122.5(5) . . ?
C20 C19 C24 117.2(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(6) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(6) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C25 123.8(5) . . ?
C23 C24 C19 119.1(5) . . ?
C23 C24 C25 117.1(5) . . ?
N5 C25 C24 123.7(5) . . ?
N5 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
O6 C26 N6 125.7(5) . . ?
O6 C26 C27 117.4(5) . . ?
N6 C26 C27 116.9(5) . . ?
N7 C27 C26 117.0(5) . . ?
N7 C27 C28 122.8(6) . . ?
C28 C27 C26 120.2(6) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 C27 117.4(7) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
N7 C31 C30 121.7(7) . . ?
N7 C31 C32 117.0(6) . . ?
C30 C31 C32 121.3(6) . . ?
N8 C32 C31 112.9(5) . . ?
N8 C32 H32A 109.0 . . ?
N8 C32 H32B 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N8 C33 H33A 109.1 . . ?
N8 C33 H33B 109.1 . . ?
N8 C33 C34 112.4(5) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
O7 C34 C33 108.0(6) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 H35A 109.0 . . ?
N8 C35 H35B 109.0 . . ?
N8 C35 C36 113.0(5) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
O8 C36 C35 109.6(5) . . ?
O8 C36 H36A 109.8 . . ?
O8 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O11 C40 C1C 118.9(8) . . ?
O11 C40 C41 125.1(7) . . ?
C41 C40 C1C 116.1(8) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 121.9(7) . . ?
C42 C41 H41 119.0 . . ?
O12 C42 C1A 113.1(6) . . ?
O12 C42 C41 126.8(7) . . ?
C41 C42 C1A 120.1(7) . . ?
O9 C37 C1D 119.0(9) . . ?
O9 C37 C38 125.7(9) . . ?
C38 C37 C1D 115.1(9) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.0(8) . . ?
C39 C38 H38 119.0 . . ?
O10 C39 C1B 117.8(10) . . ?
O10 C39 C38 126.9(8) . . ?
C38 C39 C1B 115.3(9) . . ?
O13 C43 H43A 109.5 . . ?
O13 C43 H43B 109.5 . . ?
O13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C43A H43D 109.5 . . ?
O13 C43A H43E 109.5 . . ?
O13 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
O15 N9 O14 118.4(15) . . ?
O15 N9 O16 130.2(18) . . ?
O16 N9 O14 111.3(12) . . ?
C44 O17 H17 109.5 . . ?
O17 C44 H44A 109.5 . . ?
O17 C44 H44B 109.5 . . ?
O17 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O16 0.88(9) 1.77(9) 2.628(12) 163(9) 2_645 yes

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 O1 C1 C2 -133.2(7) . . . . ?
Dy1 O1 C1 C6 46.7(10) . . . . ?
Dy1 O2 C8 N2 -26.4(7) . . . . ?
Dy1 O2 C8 C9 152.8(4) . . . . ?
Dy1 O5 C19 C20 56.3(7) 3_666 . . . ?
Dy1 O5 C19 C20 -132.1(5) . . . . ?
Dy1 O5 C19 C24 -122.2(5) 3_666 . . . ?
Dy1 O5 C19 C24 49.4(7) . . . . ?
Dy1 O6 C26 N6 -29.1(8) . . . . ?
Dy1 O6 C26 C27 149.7(4) . . . . ?
Dy1 N1 N2 Dy2 -142.2(3) . . . . ?
Dy1 N1 N2 C8 21.0(5) . . . . ?
Dy1 N1 C7 C6 -6.6(10) . . . . ?
Dy1 N5 N6 Dy3 -140.3(3) . . . . ?
Dy1 N5 N6 C26 22.4(5) . . . . ?
Dy1 N5 C25 C24 -5.3(8) . . . . ?
Dy3 O4 C18 C17 -112.4(5) . . . . ?
Dy3 O7 C34 C33 31.2(7) . . . . ?
Dy3 O8 C36 C35 44.5(6) . . . . ?
Dy3 O11 C40 C1C 175.3(7) . . . . ?
Dy3 O11 C40 C41 -3.8(15) . . . . ?
Dy3 O12 C42 C1A -175.9(5) . . . . ?
Dy3 O12 C42 C41 5.9(14) . . . . ?
Dy3 N6 C26 O6 167.4(5) . . . . ?
Dy3 N6 C26 C27 -11.4(7) . . . . ?
Dy3 N7 C27 C26 2.0(7) . . . . ?
Dy3 N7 C27 C28 -176.2(5) . . . . ?
Dy3 N7 C31 C30 175.7(5) . . . . ?
Dy3 N7 C31 C32 -6.1(8) . . . . ?
Dy3 N8 C32 C31 -38.2(7) . . . . ?
Dy3 N8 C33 C34 45.9(6) . . . . ?
Dy3 N8 C35 C36 36.6(6) . . . . ?
Dy2 O3 C16 C15 37.0(8) . . . . ?
Dy2 O4 C18 C17 46.1(6) . . . . ?
Dy2 O8 C36 C35 -111.3(5) . . . . ?
Dy2 O9 C37 C1D 169.9(8) . . . . ?
Dy2 O9 C37 C38 -3.5(15) . . . . ?
Dy2 O10 C39 C1B 164.0(7) . . . . ?
Dy2 O10 C39 C38 -15.9(15) . . . . ?
Dy2 N2 C8 O2 166.8(4) . . . . ?
Dy2 N2 C8 C9 -12.5(6) . . . . ?
Dy2 N3 C9 C8 5.4(7) . . . . ?
Dy2 N3 C9 C10 -173.9(5) . . . . ?
Dy2 N3 C13 C12 172.4(5) . . . . ?
Dy2 N3 C13 C14 -8.8(8) . . . . ?
Dy2 N4 C14 C13 -41.7(7) . . . . ?
Dy2 N4 C15 C16 44.8(7) . . . . ?
Dy2 N4 C17 C18 34.3(6) . . . . ?
F1 C1D C37 O9 -61.3(15) . . . . ?
F1 C1D C37 C38 112.9(12) . . . . ?
F2 C1D C37 O9 -178.7(11) . . . . ?
F2 C1D C37 C38 -4.5(18) . . . . ?
F3 C1B C39 O10 98.0(13) . . . . ?
F3 C1B C39 C38 -82.0(14) . . . . ?
F4 C1B C39 O10 -26.5(17) . . . . ?
F4 C1B C39 C38 153.4(13) . . . . ?
F5 C1B C39 O10 -148.7(12) . . . . ?
F5 C1B C39 C38 31.2(16) . . . . ?
F6 C1D C37 O9 55.8(16) . . . . ?
F6 C1D C37 C38 -130.0(13) . . . . ?
F7 C1C C40 O11 128.3(15) . . . . ?
F7 C1C C40 C41 -52.5(18) . . . . ?
F8 C1C C40 O11 -6(2) . . . . ?
F8 C1C C40 C41 173.5(16) . . . . ?
F9 C1C C40 O11 -120.0(14) . . . . ?
F9 C1C C40 C41 59.2(16) . . . . ?
F10 C1A C42 O12 -63.9(9) . . . . ?
F10 C1A C42 C41 114.4(10) . . . . ?
F11 C1A C42 O12 177.0(8) . . . . ?
F11 C1A C42 C41 -4.7(13) . . . . ?
F12 C1A C42 O12 51.9(10) . . . . ?
F12 C1A C42 C41 -129.8(10) . . . . ?
O1 C1 C2 C3 178.4(9) . . . . ?
O1 C1 C6 C5 177.2(7) . . . . ?
O1 C1 C6 C7 1.5(12) . . . . ?
O2 C8 C9 N3 -174.7(5) . . . . ?
O2 C8 C9 C10 4.6(8) . . . . ?
O5 C19 C20 C21 -178.6(6) . . . . ?
O5 C19 C24 C23 175.5(5) . . . . ?
O5 C19 C24 C25 -2.8(9) . . . . ?
O6 C26 C27 N7 -172.8(5) . . . . ?
O6 C26 C27 C28 5.5(9) . . . . ?
O11 C40 C41 C42 1.1(17) . . . . ?
O9 C37 C38 C39 7.0(17) . . . . ?
N1 N2 C8 O2 1.7(8) . . . . ?
N1 N2 C8 C9 -177.5(5) . . . . ?
N2 N1 C7 C6 -179.7(6) . . . . ?
N2 C8 C9 N3 4.5(8) . . . . ?
N2 C8 C9 C10 -176.1(6) . . . . ?
N3 C9 C10 C11 2.8(9) . . . . ?
N3 C13 C14 N4 34.9(9) . . . . ?
N4 C15 C16 O3 -54.1(8) . . . . ?
N4 C17 C18 O4 -53.1(7) . . . . ?
N5 N6 C26 O6 2.6(8) . . . . ?
N5 N6 C26 C27 -176.2(5) . . . . ?
N6 N5 C25 C24 179.6(5) . . . . ?
N6 C26 C27 N7 6.1(8) . . . . ?
N6 C26 C27 C28 -175.6(6) . . . . ?
N7 C27 C28 C29 0.0(11) . . . . ?
N7 C31 C32 N8 30.7(9) . . . . ?
N8 C33 C34 O7 -50.6(7) . . . . ?
N8 C35 C36 O8 -54.6(7) . . . . ?
C1 C2 C3 C4 4.7(16) . . . . ?
C1 C6 C7 N1 -19.5(11) . . . . ?
C1C C40 C41 C42 -178.1(10) . . . . ?
C1D C37 C38 C39 -166.7(11) . . . . ?
C2 C1 C6 C5 -2.8(11) . . . . ?
C2 C1 C6 C7 -178.5(7) . . . . ?
C2 C3 C4 C5 -3.2(16) . . . . ?
C3 C4 C5 C6 -1.4(15) . . . . ?
C4 C5 C6 C1 4.4(13) . . . . ?
C4 C5 C6 C7 -179.6(8) . . . . ?
C5 C6 C7 N1 164.8(7) . . . . ?
C6 C1 C2 C3 -1.6(13) . . . . ?
C7 N1 N2 Dy2 31.9(7) . . . . ?
C7 N1 N2 C8 -164.9(5) . . . . ?
C8 C9 C10 C11 -176.6(6) . . . . ?
C9 N3 C13 C12 2.1(10) . . . . ?
C9 N3 C13 C14 -179.1(6) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 N3 -0.3(11) . . . . ?
C11 C12 C13 C14 -179.1(7) . . . . ?
C12 C13 C14 N4 -146.2(7) . . . . ?
C13 N3 C9 C8 176.0(5) . . . . ?
C13 N3 C9 C10 -3.4(9) . . . . ?
C14 N4 C15 C16 165.2(6) . . . . ?
C14 N4 C17 C18 -85.9(6) . . . . ?
C15 N4 C14 C13 -161.4(6) . . . . ?
C15 N4 C17 C18 152.6(6) . . . . ?
C17 N4 C14 C13 76.2(7) . . . . ?
C17 N4 C15 C16 -71.8(7) . . . . ?
C19 C20 C21 C22 2.1(11) . . . . ?
C19 C24 C25 N5 -18.8(9) . . . . ?
C20 C19 C24 C23 -3.0(9) . . . . ?
C20 C19 C24 C25 178.7(6) . . . . ?
C20 C21 C22 C23 -1.2(10) . . . . ?
C21 C22 C23 C24 -1.9(10) . . . . ?
C22 C23 C24 C19 4.1(9) . . . . ?
C22 C23 C24 C25 -177.5(6) . . . . ?
C23 C24 C25 N5 162.9(6) . . . . ?
C24 C19 C20 C21 0.1(10) . . . . ?
C25 N5 N6 Dy3 35.5(6) . . . . ?
C25 N5 N6 C26 -161.8(5) . . . . ?
C26 C27 C28 C29 -178.2(7) . . . . ?
C27 N7 C31 C30 0.7(10) . . . . ?
C27 N7 C31 C32 178.8(6) . . . . ?
C27 C28 C29 C30 1.6(12) . . . . ?
C28 C29 C30 C31 -2.0(13) . . . . ?
C29 C30 C31 N7 0.9(12) . . . . ?
C29 C30 C31 C32 -177.2(7) . . . . ?
C30 C31 C32 N8 -151.2(7) . . . . ?
C31 N7 C27 C26 177.2(6) . . . . ?
C31 N7 C27 C28 -1.1(10) . . . . ?
C32 N8 C33 C34 167.5(6) . . . . ?
C32 N8 C35 C36 -84.5(7) . . . . ?
C33 N8 C32 C31 -158.5(6) . . . . ?
C33 N8 C35 C36 154.8(6) . . . . ?
C35 N8 C32 C31 79.0(7) . . . . ?
C35 N8 C33 C34 -69.5(7) . . . . ?
C40 C41 C42 O12 -2.0(17) . . . . ?
C40 C41 C42 C1A 179.9(9) . . . . ?
C37 C38 C39 O10 2.5(18) . . . . ?
C37 C38 C39 C1B -177.4(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.111 0.165 0.596 118.6 34.7 '2 CH3OH'
2 0.111 0.335 0.096 118.6 34.7 '2 CH3OH'
3 -0.111 0.665 0.904 118.6 32.9 '2 CH3OH'
4 -0.111 0.835 0.404 118.6 32.9 '2 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.820
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_vrf_PLAT420_aj1851              
;
PROBLEM: D-H Bond Without Acceptor O5 --H5 . Please Check 
RESPONSE: The acceptor moiety of D-H belongs to lattice solvent molecule 
which is involved in disorder and therefore squeezed.
;
_vrf_PLAT910_aj1851              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
_vrf_PLAT973_aj1851              
;
PROBLEM: Check Calcd Positive Resid. Density on Dy1 1.55 eA-3  
RESPONSE: The residual density is around the heavy metal atom, which might be 
caused by the improper absorption correction or the highly polarized electron 
densities.
;
