# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_ing101_231027_tb-hfa-tppo
_database_code_depnum_ccdc_archive 'CCDC 2323896'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido University
Japan
;
_audit_update_record             
;
2024-01-07 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 F18 O8 P2 Tb'
_chemical_formula_sum            'C51 H33 F18 O8 P2 Tb'
_chemical_formula_weight         1336.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F P 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0264(3)
_cell_length_b                   15.4243(3)
_cell_length_c                   20.4521(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.879(2)
_cell_angle_gamma                90
_cell_volume                     5358.83(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22025
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.9400
_cell_measurement_theta_min      1.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 -28 0.0792
-19 6 -14 0.1318
2 3 28 0.0054
17 -15 0 0.1190
17 15 -6 0.1361
-15 17 -1 0.1031
-15 -17 6 0.0551

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4109 -3.7070 -28.1249 -0.3429 0.9391 0.0228
-19.1451 6.4918 -13.5669 -0.1824 0.5003 -0.8464
1.8982 3.4839 28.0948 0.3430 -0.9394 -0.0001
17.1828 -15.1800 0.2672 0.2842 0.1038 0.9531
17.4025 14.5343 -6.2656 -0.8821 -0.3220 0.3439
-14.9704 16.9581 -1.0486 -0.3936 -0.1437 -0.9080
-14.6818 -16.7855 6.2746 0.9211 0.3363 -0.1961

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.507
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  83.00   0.50   11.39    --   -6.40  18.00-120.00   52
  2  ω    -94.00  78.00   0.50   11.39    --   -6.40  55.00 -90.00  344
  3  ω    -96.00 -50.00   0.50   11.39    --   -6.40  18.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0148942000
_diffrn_orient_matrix_UB_12      -0.0352736000
_diffrn_orient_matrix_UB_13      0.0175874000
_diffrn_orient_matrix_UB_21      -0.0119111000
_diffrn_orient_matrix_UB_22      -0.0208476000
_diffrn_orient_matrix_UB_23      -0.0300452000
_diffrn_orient_matrix_UB_31      0.0371244000
_diffrn_orient_matrix_UB_32      -0.0207645000
_diffrn_orient_matrix_UB_33      0.0000626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9985
_reflns_number_total             10966
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.233
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.041
_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)+(0.0300P)²+19.5962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00V(H00V), C00W(H00W), C010(H010), C013(H013), C015(H015),
 C016(H016), C018(H018), C01B(H01B), C01C(H01C), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C026(H026)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.76479(2) 0.77030(2) 0.48952(2) 0.02301(6) Uani 1 1 d . . . . .
P002 P 0.82258(5) 0.57076(6) 0.40752(4) 0.02144(18) Uani 1 1 d . . . . .
P003 P 0.63673(5) 0.87525(6) 0.60282(4) 0.02199(18) Uani 1 1 d . . . . .
O004 O 0.66858(15) 0.83610(16) 0.54315(12) 0.0275(5) Uani 1 1 d . . . . .
O005 O 0.87514(15) 0.77319(17) 0.56410(13) 0.0315(6) Uani 1 1 d . . . . .
O006 O 0.70132(17) 0.83466(18) 0.39721(13) 0.0346(6) Uani 1 1 d . . . . .
O007 O 0.86725(16) 0.80116(17) 0.41817(13) 0.0329(6) Uani 1 1 d . . . . .
O008 O 0.73990(15) 0.67692(17) 0.57960(12) 0.0287(5) Uani 1 1 d . . . . .
O009 O 0.65091(15) 0.68289(16) 0.45481(13) 0.0292(6) Uani 1 1 d . . . . .
O00A O 0.80168(16) 0.91983(16) 0.50266(14) 0.0338(6) Uani 1 1 d . . . . .
O00B O 0.81020(15) 0.63941(16) 0.45748(12) 0.0281(5) Uani 1 1 d . . . . .
F00C F 1.0043(2) 0.9201(2) 0.33732(18) 0.0729(10) Uani 1 1 d . . . . .
F00D F 0.9040(2) 1.11128(18) 0.4864(2) 0.0745(10) Uani 1 1 d . . . . .
F00E F 0.57401(17) 0.53751(17) 0.4140(2) 0.0727(10) Uani 1 1 d . . . . .
F00F F 1.03110(18) 0.7301(3) 0.6166(2) 0.0928(13) Uani 1 1 d . . . . .
F00G F 0.98649(18) 0.8540(2) 0.63869(18) 0.0668(9) Uani 1 1 d . . . . .
F00H F 0.7155(2) 0.52001(19) 0.63702(15) 0.0731(10) Uani 1 1 d . . . . .
F00I F 0.4926(2) 0.6199(2) 0.4552(2) 0.0876(13) Uani 1 1 d . . . . .
F00J F 0.6661(2) 0.6211(2) 0.6873(2) 0.0852(12) Uani 1 1 d . . . . .
C00K C 0.7933(2) 0.4671(2) 0.43716(17) 0.0224(7) Uani 1 1 d . . . . .
F00L F 0.6311(3) 0.9703(2) 0.3368(2) 0.1035(15) Uani 1 1 d . . . . .
F00M F 0.6731(3) 0.8900(3) 0.26531(19) 0.0965(14) Uani 1 1 d . . . . .
F00N F 0.7815(2) 1.1002(2) 0.4702(3) 0.0968(14) Uani 1 1 d . . . . .
F00O F 0.9870(2) 0.7553(3) 0.71032(19) 0.1001(15) Uani 1 1 d . . . . .
F00P F 0.8339(4) 1.0690(2) 0.5621(2) 0.120(2) Uani 1 1 d . . . . .
C00Q C 0.7410(2) 0.4659(2) 0.48670(19) 0.0282(8) Uani 1 1 d . . . . .
H00Q H 0.721879 0.518710 0.503482 0.034 Uiso 1 1 calc R U . . .
C00R C 0.9245(2) 0.5664(2) 0.39142(17) 0.0232(7) Uani 1 1 d . . . . .
F00S F 1.0153(3) 0.7908(2) 0.3701(2) 0.1070(17) Uani 1 1 d . . . . .
C00T C 0.7667(2) 0.5899(2) 0.33133(17) 0.0267(7) Uani 1 1 d . . . . .
C00U C 0.6198(2) 0.9890(2) 0.59089(18) 0.0251(7) Uani 1 1 d . . . . .
C00V C 0.5321(2) 0.7408(2) 0.5953(2) 0.0319(8) Uani 1 1 d . . . . .
H00V H 0.570113 0.712955 0.570546 0.038 Uiso 1 1 calc R U . . .
C00W C 0.7766(2) 0.6689(3) 0.30005(19) 0.0322(8) Uani 1 1 d . . . . .
H00W H 0.813212 0.710094 0.318515 0.039 Uiso 1 1 calc R U . . .
F00X F 0.4941(2) 0.6096(3) 0.3541(2) 0.1043(16) Uani 1 1 d . . . . .
C00Y C 0.5990(2) 0.6873(3) 0.41001(19) 0.0292(8) Uani 1 1 d . . . . .
C00Z C 0.5461(2) 0.8235(2) 0.61927(17) 0.0241(7) Uani 1 1 d . . . . .
C010 C 0.7172(2) 0.3873(3) 0.5113(2) 0.0350(9) Uani 1 1 d . . . . .
H010 H 0.681806 0.386316 0.545314 0.042 Uiso 1 1 calc R U . . .
C011 C 0.8940(2) 0.7410(3) 0.6180(2) 0.0344(9) Uani 1 1 d . . . . .
C012 C 0.7769(2) 0.6554(2) 0.63017(18) 0.0295(8) Uani 1 1 d . . . . .
C013 C 0.8518(2) 0.6822(3) 0.6543(2) 0.0370(9) Uani 1 1 d . . . . .
H013 H 0.873892 0.660647 0.694995 0.044 Uiso 1 1 calc R U . . .
F014 F 0.5523(2) 0.8922(3) 0.2838(2) 0.1158(19) Uani 1 1 d . . . . .
C015 C 0.6205(2) 1.0467(2) 0.6426(2) 0.0335(9) Uani 1 1 d . . . . .
H015 H 0.630358 1.026323 0.686231 0.040 Uiso 1 1 calc R U . . .
C016 C 0.7958(2) 0.3116(2) 0.4372(2) 0.0339(9) Uani 1 1 d . . . . .
H016 H 0.814193 0.258747 0.419970 0.041 Uiso 1 1 calc R U . . .
F017 F 0.9250(3) 0.8283(4) 0.29760(19) 0.1151(19) Uani 1 1 d . . . . .
C018 C 0.7443(2) 0.3102(3) 0.4869(2) 0.0360(9) Uani 1 1 d . . . . .
H018 H 0.727841 0.256446 0.504047 0.043 Uiso 1 1 calc R U . . .
F019 F 0.7734(3) 0.5653(3) 0.7236(2) 0.124(2) Uani 1 1 d . . . . .
C01A C 0.6409(3) 0.8219(3) 0.3625(2) 0.0367(9) Uani 1 1 d . . . . .
C01B C 0.5881(3) 0.7521(3) 0.3630(2) 0.0380(9) Uani 1 1 d . . . . .
H01B H 0.544812 0.749073 0.331234 0.046 Uiso 1 1 calc R U . . .
C01C C 0.6071(3) 1.1339(3) 0.6313(2) 0.0434(11) Uani 1 1 d . . . . .
H01C H 0.607300 1.173139 0.667093 0.052 Uiso 1 1 calc R U . . .
C01D C 0.7026(2) 0.8649(2) 0.67480(18) 0.0267(8) Uani 1 1 d . . . . .
C01E C 0.8491(2) 0.9681(2) 0.4778(2) 0.0316(8) Uani 1 1 d . . . . .
C01F C 0.6071(2) 1.0200(3) 0.5274(2) 0.0359(9) Uani 1 1 d . . . . .
H01F H 0.607503 0.981174 0.491318 0.043 Uiso 1 1 calc R U . . .
C01G C 0.8203(2) 0.3894(2) 0.41272(18) 0.0281(8) Uani 1 1 d . . . . .
H01G H 0.855960 0.389915 0.378920 0.034 Uiso 1 1 calc R U . . .
C01H C 0.7766(2) 0.9038(3) 0.6742(2) 0.0341(9) Uani 1 1 d . . . . .
H01H H 0.790318 0.935540 0.636820 0.041 Uiso 1 1 calc R U . . .
C01I C 0.4630(3) 0.6987(3) 0.6072(2) 0.0400(10) Uani 1 1 d . . . . .
H01I H 0.453284 0.642057 0.590269 0.048 Uiso 1 1 calc R U . . .
C01J C 0.9501(2) 0.5349(3) 0.3339(2) 0.0385(10) Uani 1 1 d . . . . .
H01J H 0.913206 0.515634 0.300075 0.046 Uiso 1 1 calc R U . . .
C01K C 0.9788(2) 0.5956(3) 0.4399(2) 0.0383(9) Uani 1 1 d . . . . .
H01K H 0.961557 0.617585 0.479873 0.046 Uiso 1 1 calc R U . . .
C01L C 0.7331(2) 0.6876(3) 0.2420(2) 0.0422(11) Uani 1 1 d . . . . .
H01L H 0.740010 0.741509 0.220604 0.051 Uiso 1 1 calc R U . . .
C01M C 0.5935(3) 1.1639(3) 0.5685(3) 0.0459(11) Uani 1 1 d . . . . .
H01M H 0.583780 1.223870 0.560891 0.055 Uiso 1 1 calc R U . . .
C01N C 0.9027(2) 0.9489(3) 0.4320(2) 0.0355(9) Uani 1 1 d . . . . .
H01N H 0.937357 0.992657 0.418536 0.043 Uiso 1 1 calc R U . . .
C01O C 0.6829(2) 0.8188(3) 0.7291(2) 0.0352(9) Uani 1 1 d . . . . .
H01O H 0.632486 0.792505 0.729833 0.042 Uiso 1 1 calc R U . . .
C01P C 0.4083(3) 0.7384(3) 0.6434(2) 0.0419(10) Uani 1 1 d . . . . .
H01P H 0.361054 0.708916 0.651841 0.050 Uiso 1 1 calc R U . . .
C01Q C 0.8297(3) 0.8963(3) 0.7279(2) 0.0431(11) Uani 1 1 d . . . . .
H01Q H 0.880001 0.922964 0.727723 0.052 Uiso 1 1 calc R U . . .
C01R C 0.5399(2) 0.6122(3) 0.4083(2) 0.0375(9) Uani 1 1 d . . . . .
C01S C 0.9063(2) 0.8664(3) 0.4054(2) 0.0329(8) Uani 1 1 d . . . . .
C01T C 0.8095(3) 0.8499(3) 0.7816(2) 0.0457(11) Uani 1 1 d . . . . .
H01T H 0.846150 0.844825 0.818537 0.055 Uiso 1 1 calc R U . . .
C01U C 0.7332(3) 0.5903(3) 0.6710(2) 0.0368(9) Uani 1 1 d . . . . .
C01V C 0.5939(3) 1.1076(3) 0.5165(2) 0.0437(10) Uani 1 1 d . . . . .
H01V H 0.585144 1.128734 0.473004 0.052 Uiso 1 1 calc R U . . .
C01W C 0.4904(2) 0.8642(3) 0.6553(2) 0.0354(9) Uani 1 1 d . . . . .
H01W H 0.499437 0.921307 0.671494 0.042 Uiso 1 1 calc R U . . .
C01X C 0.7121(3) 0.5307(3) 0.3046(2) 0.0426(10) Uani 1 1 d . . . . .
H01X H 0.704336 0.476921 0.325892 0.051 Uiso 1 1 calc R U . . .
C01Y C 1.0833(2) 0.5603(3) 0.3727(2) 0.0442(11) Uani 1 1 d . . . . .
H01Y H 1.137936 0.557833 0.366243 0.053 Uiso 1 1 calc R U . . .
C01Z C 1.0583(2) 0.5927(3) 0.4298(2) 0.0459(11) Uani 1 1 d . . . . .
H01Z H 1.095598 0.613438 0.462753 0.055 Uiso 1 1 calc R U . . .
C020 C 0.7371(3) 0.8109(3) 0.7829(2) 0.0455(11) Uani 1 1 d . . . . .
H020 H 0.724152 0.778614 0.820235 0.055 Uiso 1 1 calc R U . . .
C021 C 1.0300(3) 0.5314(4) 0.3252(2) 0.0494(12) Uani 1 1 d . . . . .
H021 H 1.047761 0.508617 0.285637 0.059 Uiso 1 1 calc R U . . .
C022 C 0.4217(3) 0.8211(3) 0.6676(2) 0.0437(11) Uani 1 1 d . . . . .
H022 H 0.383765 0.848421 0.692602 0.052 Uiso 1 1 calc R U . . .
C023 C 0.6803(3) 0.6282(4) 0.2154(2) 0.0491(12) Uani 1 1 d . . . . .
H023 H 0.651251 0.640818 0.175208 0.059 Uiso 1 1 calc R U . . .
C024 C 0.9754(3) 0.7699(4) 0.6464(3) 0.0517(12) Uani 1 1 d . . . . .
C025 C 0.8445(3) 1.0624(3) 0.5009(3) 0.0502(12) Uani 1 1 d . . . . .
C026 C 0.6689(3) 0.5505(4) 0.2465(3) 0.0577(14) Uani 1 1 d . . . . .
H026 H 0.631366 0.510252 0.228069 0.069 Uiso 1 1 calc R U . . .
C027 C 0.6238(3) 0.8934(4) 0.3112(3) 0.0518(12) Uani 1 1 d . . . . .
C028 C 0.9642(3) 0.8509(3) 0.3524(3) 0.0524(13) 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
Tb01 O004 2.271(2) . ?
Tb01 O005 2.339(3) . ?
Tb01 O006 2.333(3) . ?
Tb01 O007 2.397(3) . ?
Tb01 O008 2.399(3) . ?
Tb01 O009 2.428(3) . ?
Tb01 O00A 2.401(3) . ?
Tb01 O00B 2.274(2) . ?
P002 O00B 1.496(3) . ?
P002 C00K 1.792(4) . ?
P002 C00R 1.789(4) . ?
P002 C00T 1.795(4) . ?
P003 O004 1.496(2) . ?
P003 C00U 1.792(4) . ?
P003 C00Z 1.789(4) . ?
P003 C01D 1.796(4) . ?
O005 C011 1.230(5) . ?
O006 C01A 1.225(5) . ?
O007 C01S 1.244(5) . ?
O008 C012 1.220(5) . ?
O009 C00Y 1.231(5) . ?
O00A C01E 1.233(5) . ?
F00C C028 1.315(6) . ?
F00D C025 1.313(5) . ?
F00E C01R 1.292(5) . ?
F00F C024 1.315(6) . ?
F00G C024 1.323(6) . ?
F00H C01U 1.311(5) . ?
F00I C01R 1.300(5) . ?
F00J C01U 1.303(5) . ?
C00K C00Q 1.393(5) . ?
C00K C01G 1.390(5) . ?
F00L C027 1.299(7) . ?
F00M C027 1.302(6) . ?
F00N C025 1.339(7) . ?
F00O C024 1.327(6) . ?
F00P C025 1.281(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C010 1.385(5) . ?
C00R C01J 1.372(5) . ?
C00R C01K 1.384(5) . ?
F00S C028 1.305(7) . ?
C00T C00W 1.392(5) . ?
C00T C01X 1.389(6) . ?
C00U C015 1.382(5) . ?
C00U C01F 1.388(5) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.381(5) . ?
C00V C01I 1.380(6) . ?
C00W H00W 0.9500 . ?
C00W C01L 1.387(6) . ?
F00X C01R 1.310(5) . ?
C00Y C01B 1.389(6) . ?
C00Y C01R 1.533(6) . ?
C00Z C01W 1.391(5) . ?
C010 H010 0.9500 . ?
C010 C018 1.382(6) . ?
C011 C013 1.402(6) . ?
C011 C024 1.533(6) . ?
C012 C013 1.398(6) . ?
C012 C01U 1.530(5) . ?
C013 H013 0.9500 . ?
F014 C027 1.305(6) . ?
C015 H015 0.9500 . ?
C015 C01C 1.381(6) . ?
C016 H016 0.9500 . ?
C016 C018 1.386(6) . ?
C016 C01G 1.375(5) . ?
F017 C028 1.313(7) . ?
C018 H018 0.9500 . ?
F019 C01U 1.295(5) . ?
C01A C01B 1.404(6) . ?
C01A C027 1.538(6) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01M 1.370(7) . ?
C01D C01H 1.396(6) . ?
C01D C01O 1.380(6) . ?
C01E C01N 1.383(6) . ?
C01E C025 1.534(6) . ?
C01F H01F 0.9500 . ?
C01F C01V 1.385(6) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01Q 1.380(6) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.373(6) . ?
C01J H01J 0.9500 . ?
C01J C021 1.385(6) . ?
C01K H01K 0.9500 . ?
C01K C01Z 1.383(6) . ?
C01L H01L 0.9500 . ?
C01L C023 1.370(7) . ?
C01M H01M 0.9500 . ?
C01M C01V 1.374(7) . ?
C01N H01N 0.9500 . ?
C01N C01S 1.386(6) . ?
C01O H01O 0.9500 . ?
C01O C020 1.393(6) . ?
C01P H01P 0.9500 . ?
C01P C022 1.382(7) . ?
C01Q H01Q 0.9500 . ?
C01Q C01T 1.375(7) . ?
C01S C028 1.532(6) . ?
C01T H01T 0.9500 . ?
C01T C020 1.373(7) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C022 1.381(6) . ?
C01X H01X 0.9500 . ?
C01X C026 1.389(6) . ?
C01Y H01Y 0.9500 . ?
C01Y C01Z 1.364(7) . ?
C01Y C021 1.359(7) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C026 1.377(8) . ?
C026 H026 0.9500 . ?

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
O004 Tb01 O005 104.50(9) . . ?
O004 Tb01 O006 83.74(9) . . ?
O004 Tb01 O007 141.60(9) . . ?
O004 Tb01 O008 74.14(9) . . ?
O004 Tb01 O009 78.55(9) . . ?
O004 Tb01 O00A 73.05(9) . . ?
O004 Tb01 O00B 143.72(9) . . ?
O005 Tb01 O007 78.91(9) . . ?
O005 Tb01 O008 71.72(9) . . ?
O005 Tb01 O009 142.33(9) . . ?
O005 Tb01 O00A 73.51(10) . . ?
O006 Tb01 O005 145.83(10) . . ?
O006 Tb01 O007 74.88(10) . . ?
O006 Tb01 O008 141.35(9) . . ?
O006 Tb01 O009 71.50(9) . . ?
O006 Tb01 O00A 77.59(10) . . ?
O007 Tb01 O008 139.51(9) . . ?
O007 Tb01 O009 122.14(9) . . ?
O007 Tb01 O00A 71.44(9) . . ?
O008 Tb01 O009 73.26(9) . . ?
O008 Tb01 O00A 123.32(9) . . ?
O00A Tb01 O009 139.82(9) . . ?
O00B Tb01 O005 86.04(9) . . ?
O00B Tb01 O006 107.01(9) . . ?
O00B Tb01 O007 74.04(9) . . ?
O00B Tb01 O008 76.67(9) . . ?
O00B Tb01 O009 72.73(9) . . ?
O00B Tb01 O00A 142.53(9) . . ?
O00B P002 C00K 110.18(15) . . ?
O00B P002 C00R 109.59(16) . . ?
O00B P002 C00T 112.68(16) . . ?
C00K P002 C00T 107.27(17) . . ?
C00R P002 C00K 108.93(16) . . ?
C00R P002 C00T 108.09(16) . . ?
O004 P003 C00U 110.37(16) . . ?
O004 P003 C00Z 109.74(16) . . ?
O004 P003 C01D 113.08(16) . . ?
C00U P003 C01D 106.52(17) . . ?
C00Z P003 C00U 109.25(16) . . ?
C00Z P003 C01D 107.75(17) . . ?
P003 O004 Tb01 152.54(16) . . ?
C011 O005 Tb01 136.5(3) . . ?
C01A O006 Tb01 136.4(3) . . ?
C01S O007 Tb01 135.2(3) . . ?
C012 O008 Tb01 135.0(3) . . ?
C00Y O009 Tb01 134.9(3) . . ?
C01E O00A Tb01 135.0(3) . . ?
P002 O00B Tb01 153.04(16) . . ?
C00Q C00K P002 117.6(3) . . ?
C01G C00K P002 122.8(3) . . ?
C01G C00K C00Q 119.6(3) . . ?
C00K C00Q H00Q 120.2 . . ?
C010 C00Q C00K 119.6(3) . . ?
C010 C00Q H00Q 120.2 . . ?
C01J C00R P002 122.7(3) . . ?
C01J C00R C01K 119.6(4) . . ?
C01K C00R P002 117.7(3) . . ?
C00W C00T P002 118.0(3) . . ?
C01X C00T P002 122.4(3) . . ?
C01X C00T C00W 119.6(4) . . ?
C015 C00U P003 122.2(3) . . ?
C015 C00U C01F 119.2(4) . . ?
C01F C00U P003 118.6(3) . . ?
C00Z C00V H00V 120.0 . . ?
C01I C00V H00V 120.0 . . ?
C01I C00V C00Z 120.0(4) . . ?
C00T C00W H00W 120.0 . . ?
C01L C00W C00T 120.1(4) . . ?
C01L C00W H00W 120.0 . . ?
O009 C00Y C01B 127.6(4) . . ?
O009 C00Y C01R 114.3(4) . . ?
C01B C00Y C01R 118.0(4) . . ?
C00V C00Z P003 118.4(3) . . ?
C00V C00Z C01W 119.9(3) . . ?
C01W C00Z P003 121.7(3) . . ?
C00Q C010 H010 119.7 . . ?
C018 C010 C00Q 120.6(4) . . ?
C018 C010 H010 119.7 . . ?
O005 C011 C013 128.6(4) . . ?
O005 C011 C024 113.4(4) . . ?
C013 C011 C024 118.0(4) . . ?
O008 C012 C013 128.7(4) . . ?
O008 C012 C01U 113.5(3) . . ?
C013 C012 C01U 117.8(4) . . ?
C011 C013 H013 120.3 . . ?
C012 C013 C011 119.5(4) . . ?
C012 C013 H013 120.3 . . ?
C00U C015 H015 119.8 . . ?
C01C C015 C00U 120.4(4) . . ?
C01C C015 H015 119.8 . . ?
C018 C016 H016 119.9 . . ?
C01G C016 H016 119.9 . . ?
C01G C016 C018 120.2(4) . . ?
C010 C018 C016 119.7(4) . . ?
C010 C018 H018 120.2 . . ?
C016 C018 H018 120.2 . . ?
O006 C01A C01B 129.3(4) . . ?
O006 C01A C027 113.1(4) . . ?
C01B C01A C027 117.6(4) . . ?
C00Y C01B C01A 120.0(4) . . ?
C00Y C01B H01B 120.0 . . ?
C01A C01B H01B 120.0 . . ?
C015 C01C H01C 119.9 . . ?
C01M C01C C015 120.2(4) . . ?
C01M C01C H01C 119.9 . . ?
C01H C01D P003 117.9(3) . . ?
C01O C01D P003 122.2(3) . . ?
C01O C01D C01H 119.8(4) . . ?
O00A C01E C01N 129.0(4) . . ?
O00A C01E C025 113.4(4) . . ?
C01N C01E C025 117.6(4) . . ?
C00U C01F H01F 120.0 . . ?
C01V C01F C00U 120.0(4) . . ?
C01V C01F H01F 120.0 . . ?
C00K C01G H01G 119.8 . . ?
C016 C01G C00K 120.4(3) . . ?
C016 C01G H01G 119.8 . . ?
C01D C01H H01H 120.0 . . ?
C01Q C01H C01D 120.0(4) . . ?
C01Q C01H H01H 120.0 . . ?
C00V C01I H01I 119.9 . . ?
C01P C01I C00V 120.2(4) . . ?
C01P C01I H01I 119.9 . . ?
C00R C01J H01J 120.1 . . ?
C00R C01J C021 119.7(4) . . ?
C021 C01J H01J 120.1 . . ?
C00R C01K H01K 120.2 . . ?
C01Z C01K C00R 119.7(4) . . ?
C01Z C01K H01K 120.2 . . ?
C00W C01L H01L 120.0 . . ?
C023 C01L C00W 119.9(4) . . ?
C023 C01L H01L 120.0 . . ?
C01C C01M H01M 119.9 . . ?
C01C C01M C01V 120.1(4) . . ?
C01V C01M H01M 119.9 . . ?
C01E C01N H01N 119.6 . . ?
C01E C01N C01S 120.8(4) . . ?
C01S C01N H01N 119.6 . . ?
C01D C01O H01O 120.1 . . ?
C01D C01O C020 119.8(4) . . ?
C020 C01O H01O 120.1 . . ?
C01I C01P H01P 119.9 . . ?
C01I C01P C022 120.2(4) . . ?
C022 C01P H01P 119.9 . . ?
C01H C01Q H01Q 120.2 . . ?
C01T C01Q C01H 119.6(4) . . ?
C01T C01Q H01Q 120.2 . . ?
F00E C01R F00I 108.1(4) . . ?
F00E C01R F00X 106.7(4) . . ?
F00E C01R C00Y 112.4(3) . . ?
F00I C01R F00X 105.3(4) . . ?
F00I C01R C00Y 110.7(3) . . ?
F00X C01R C00Y 113.3(4) . . ?
O007 C01S C01N 128.4(4) . . ?
O007 C01S C028 113.6(4) . . ?
C01N C01S C028 117.9(4) . . ?
C01Q C01T H01T 119.4 . . ?
C020 C01T C01Q 121.2(4) . . ?
C020 C01T H01T 119.4 . . ?
F00H C01U C012 110.9(3) . . ?
F00J C01U F00H 105.2(4) . . ?
F00J C01U C012 111.6(3) . . ?
F019 C01U F00H 106.5(4) . . ?
F019 C01U F00J 108.6(4) . . ?
F019 C01U C012 113.6(4) . . ?
C01F C01V H01V 119.9 . . ?
C01M C01V C01F 120.2(4) . . ?
C01M C01V H01V 119.9 . . ?
C00Z C01W H01W 120.2 . . ?
C022 C01W C00Z 119.7(4) . . ?
C022 C01W H01W 120.2 . . ?
C00T C01X H01X 120.2 . . ?
C026 C01X C00T 119.6(4) . . ?
C026 C01X H01X 120.2 . . ?
C01Z C01Y H01Y 120.0 . . ?
C021 C01Y H01Y 120.0 . . ?
C021 C01Y C01Z 120.1(4) . . ?
C01K C01Z H01Z 119.9 . . ?
C01Y C01Z C01K 120.3(4) . . ?
C01Y C01Z H01Z 119.9 . . ?
C01O C020 H020 120.2 . . ?
C01T C020 C01O 119.6(4) . . ?
C01T C020 H020 120.2 . . ?
C01J C021 H021 119.7 . . ?
C01Y C021 C01J 120.6(4) . . ?
C01Y C021 H021 119.7 . . ?
C01P C022 H022 120.0 . . ?
C01W C022 C01P 120.1(4) . . ?
C01W C022 H022 120.0 . . ?
C01L C023 H023 119.7 . . ?
C01L C023 C026 120.5(4) . . ?
C026 C023 H023 119.7 . . ?
F00F C024 F00G 106.7(4) . . ?
F00F C024 F00O 108.3(5) . . ?
F00F C024 C011 110.5(4) . . ?
F00G C024 F00O 105.7(5) . . ?
F00G C024 C011 111.9(4) . . ?
F00O C024 C011 113.4(4) . . ?
F00D C025 F00N 104.5(4) . . ?
F00D C025 C01E 114.7(4) . . ?
F00N C025 C01E 108.9(4) . . ?
F00P C025 F00D 109.7(5) . . ?
F00P C025 F00N 105.3(5) . . ?
F00P C025 C01E 112.9(4) . . ?
C01X C026 H026 119.9 . . ?
C023 C026 C01X 120.3(5) . . ?
C023 C026 H026 119.9 . . ?
F00L C027 F00M 106.2(5) . . ?
F00L C027 F014 104.4(5) . . ?
F00L C027 C01A 111.8(4) . . ?
F00M C027 F014 108.5(5) . . ?
F00M C027 C01A 111.2(4) . . ?
F014 C027 C01A 114.3(4) . . ?
F00C C028 C01S 114.1(4) . . ?
F00S C028 F00C 107.2(4) . . ?
F00S C028 F017 109.8(5) . . ?
F00S C028 C01S 111.3(4) . . ?
F017 C028 F00C 104.9(5) . . ?
F017 C028 C01S 109.3(4) . . ?

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
Tb01 O005 C011 C013 4.0(7) . . . . ?
Tb01 O005 C011 C024 -177.2(3) . . . . ?
Tb01 O006 C01A C01B -7.6(7) . . . . ?
Tb01 O006 C01A C027 173.5(3) . . . . ?
Tb01 O007 C01S C01N 1.2(7) . . . . ?
Tb01 O007 C01S C028 -177.9(3) . . . . ?
Tb01 O008 C012 C013 1.4(6) . . . . ?
Tb01 O008 C012 C01U -178.4(2) . . . . ?
Tb01 O009 C00Y C01B -2.8(6) . . . . ?
Tb01 O009 C00Y C01R 178.3(2) . . . . ?
Tb01 O00A C01E C01N -2.6(7) . . . . ?
Tb01 O00A C01E C025 175.5(3) . . . . ?
P002 C00K C00Q C010 -179.6(3) . . . . ?
P002 C00K C01G C016 -179.9(3) . . . . ?
P002 C00R C01J C021 -178.4(4) . . . . ?
P002 C00R C01K C01Z 179.4(4) . . . . ?
P002 C00T C00W C01L -178.3(3) . . . . ?
P002 C00T C01X C026 178.0(4) . . . . ?
P003 C00U C015 C01C -179.9(3) . . . . ?
P003 C00U C01F C01V -179.9(3) . . . . ?
P003 C00Z C01W C022 -179.1(3) . . . . ?
P003 C01D C01H C01Q -178.8(3) . . . . ?
P003 C01D C01O C020 178.2(3) . . . . ?
O004 P003 C00U C015 -154.2(3) . . . . ?
O004 P003 C00U C01F 24.5(3) . . . . ?
O004 P003 C00Z C00V 23.4(3) . . . . ?
O004 P003 C00Z C01W -156.7(3) . . . . ?
O004 P003 C01D C01H 61.0(3) . . . . ?
O004 P003 C01D C01O -117.6(3) . . . . ?
O005 C011 C013 C012 -2.1(7) . . . . ?
O005 C011 C024 F00F -75.5(5) . . . . ?
O005 C011 C024 F00G 43.3(6) . . . . ?
O005 C011 C024 F00O 162.7(4) . . . . ?
O006 C01A C01B C00Y 3.7(7) . . . . ?
O006 C01A C027 F00L -47.2(6) . . . . ?
O006 C01A C027 F00M 71.3(6) . . . . ?
O006 C01A C027 F014 -165.4(5) . . . . ?
O007 C01S C028 F00C 178.3(4) . . . . ?
O007 C01S C028 F00S -60.2(6) . . . . ?
O007 C01S C028 F017 61.2(6) . . . . ?
O008 C012 C013 C011 -0.6(7) . . . . ?
O008 C012 C01U F00H 58.0(5) . . . . ?
O008 C012 C01U F00J -59.0(5) . . . . ?
O008 C012 C01U F019 177.9(4) . . . . ?
O009 C00Y C01B C01A 1.5(6) . . . . ?
O009 C00Y C01R F00E -47.4(5) . . . . ?
O009 C00Y C01R F00I 73.6(5) . . . . ?
O009 C00Y C01R F00X -168.4(4) . . . . ?
O00A C01E C01N C01S 2.7(7) . . . . ?
O00A C01E C025 F00D 166.5(4) . . . . ?
O00A C01E C025 F00N -76.8(5) . . . . ?
O00A C01E C025 F00P 39.8(6) . . . . ?
O00B P002 C00K C00Q 21.5(3) . . . . ?
O00B P002 C00K C01G -158.6(3) . . . . ?
O00B P002 C00R C01J -155.8(3) . . . . ?
O00B P002 C00R C01K 24.8(4) . . . . ?
O00B P002 C00T C00W 55.7(3) . . . . ?
O00B P002 C00T C01X -121.5(3) . . . . ?
C00K P002 O00B Tb01 -131.0(3) . . . . ?
C00K P002 C00R C01J 83.6(4) . . . . ?
C00K P002 C00R C01K -95.8(3) . . . . ?
C00K P002 C00T C00W 177.1(3) . . . . ?
C00K P002 C00T C01X 0.0(4) . . . . ?
C00K C00Q C010 C018 -0.4(6) . . . . ?
C00Q C00K C01G C016 0.0(6) . . . . ?
C00Q C010 C018 C016 -0.1(6) . . . . ?
C00R P002 O00B Tb01 109.2(4) . . . . ?
C00R P002 C00K C00Q 141.7(3) . . . . ?
C00R P002 C00K C01G -38.4(3) . . . . ?
C00R P002 C00T C00W -65.6(3) . . . . ?
C00R P002 C00T C01X 117.3(3) . . . . ?
C00R C01J C021 C01Y -1.2(8) . . . . ?
C00R C01K C01Z C01Y -0.8(7) . . . . ?
C00T P002 O00B Tb01 -11.2(4) . . . . ?
C00T P002 C00K C00Q -101.5(3) . . . . ?
C00T P002 C00K C01G 78.4(3) . . . . ?
C00T P002 C00R C01J -32.6(4) . . . . ?
C00T P002 C00R C01K 147.9(3) . . . . ?
C00T C00W C01L C023 0.1(6) . . . . ?
C00T C01X C026 C023 0.2(8) . . . . ?
C00U P003 O004 Tb01 114.3(3) . . . . ?
C00U P003 C00Z C00V 144.5(3) . . . . ?
C00U P003 C00Z C01W -35.6(4) . . . . ?
C00U P003 C01D C01H -60.4(3) . . . . ?
C00U P003 C01D C01O 121.0(3) . . . . ?
C00U C015 C01C C01M -0.5(7) . . . . ?
C00U C01F C01V C01M 0.2(7) . . . . ?
C00V C00Z C01W C022 0.8(6) . . . . ?
C00V C01I C01P C022 0.7(7) . . . . ?
C00W C00T C01X C026 0.9(7) . . . . ?
C00W C01L C023 C026 1.1(7) . . . . ?
C00Z P003 O004 Tb01 -125.3(3) . . . . ?
C00Z P003 C00U C015 85.1(3) . . . . ?
C00Z P003 C00U C01F -96.3(3) . . . . ?
C00Z P003 C01D C01H -177.5(3) . . . . ?
C00Z P003 C01D C01O 3.8(4) . . . . ?
C00Z C00V C01I C01P -0.6(7) . . . . ?
C00Z C01W C022 C01P -0.7(7) . . . . ?
C013 C011 C024 F00F 103.4(5) . . . . ?
C013 C011 C024 F00G -137.8(4) . . . . ?
C013 C011 C024 F00O -18.3(6) . . . . ?
C013 C012 C01U F00H -121.8(4) . . . . ?
C013 C012 C01U F00J 121.2(4) . . . . ?
C013 C012 C01U F019 -1.9(6) . . . . ?
C015 C00U C01F C01V -1.3(6) . . . . ?
C015 C01C C01M C01V -0.6(7) . . . . ?
C018 C016 C01G C00K -0.5(6) . . . . ?
C01B C00Y C01R F00E 133.6(4) . . . . ?
C01B C00Y C01R F00I -105.4(5) . . . . ?
C01B C00Y C01R F00X 12.6(6) . . . . ?
C01B C01A C027 F00L 133.8(5) . . . . ?
C01B C01A C027 F00M -107.7(5) . . . . ?
C01B C01A C027 F014 15.6(7) . . . . ?
C01C C01M C01V C01F 0.8(7) . . . . ?
C01D P003 O004 Tb01 -5.0(4) . . . . ?
C01D P003 C00U C015 -31.1(4) . . . . ?
C01D P003 C00U C01F 147.6(3) . . . . ?
C01D P003 C00Z C00V -100.1(3) . . . . ?
C01D P003 C00Z C01W 79.7(4) . . . . ?
C01D C01H C01Q C01T 0.3(6) . . . . ?
C01D C01O C020 C01T 0.7(6) . . . . ?
C01E C01N C01S O007 -1.9(7) . . . . ?
C01E C01N C01S C028 177.1(4) . . . . ?
C01F C00U C015 C01C 1.4(6) . . . . ?
C01G C00K C00Q C010 0.5(6) . . . . ?
C01G C016 C018 C010 0.6(6) . . . . ?
C01H C01D C01O C020 -0.4(6) . . . . ?
C01H C01Q C01T C020 0.0(6) . . . . ?
C01I C00V C00Z P003 179.8(3) . . . . ?
C01I C00V C00Z C01W -0.1(6) . . . . ?
C01I C01P C022 C01W 0.0(7) . . . . ?
C01J C00R C01K C01Z -0.1(6) . . . . ?
C01K C00R C01J C021 1.0(7) . . . . ?
C01L C023 C026 C01X -1.2(8) . . . . ?
C01N C01E C025 F00D -15.1(7) . . . . ?
C01N C01E C025 F00N 101.6(5) . . . . ?
C01N C01E C025 F00P -141.8(5) . . . . ?
C01N C01S C028 F00C -0.8(7) . . . . ?
C01N C01S C028 F00S 120.6(5) . . . . ?
C01N C01S C028 F017 -117.9(5) . . . . ?
C01O C01D C01H C01Q -0.1(6) . . . . ?
C01Q C01T C020 C01O -0.5(7) . . . . ?
C01R C00Y C01B C01A -179.7(4) . . . . ?
C01U C012 C013 C011 179.3(4) . . . . ?
C01X C00T C00W C01L -1.1(6) . . . . ?
C01Z C01Y C021 C01J 0.3(8) . . . . ?
C021 C01Y C01Z C01K 0.7(8) . . . . ?
C024 C011 C013 C012 179.1(4) . . . . ?
C025 C01E C01N C01S -175.4(4) . . . . ?
C027 C01A C01B C00Y -177.5(4) . . . . ?

_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 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.513
####################################################################### 
# 
# 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_ing_gd_hfa_tcpo_3
_database_code_depnum_ccdc_archive 'CCDC 2324895'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido University
Japan
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H69 F18 Gd O8 P2'
_chemical_formula_sum            'C51 H69 F18 Gd O8 P2'
_chemical_formula_weight         1371.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Gd C H O F P'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.8798(6)
_cell_length_b                   18.7861(6)
_cell_length_c                   17.3285(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5820.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10960
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.5270
_cell_measurement_theta_min      2.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 9 16 0.0590
17 -5 -17 0.0965
-19 4 15 0.0633
12 -18 14 0.0040
-16 -9 -17 0.0952
-3 -10 -22 0.0918
23 -1 -9 0.0979
-11 19 -13 0.0419
4 26 -4 0.0381

_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.9457 8.9426 16.1975 -0.2011 -0.0733 0.9768
17.3562 -5.2956 -16.9584 0.9288 0.3391 0.1496
-19.2238 4.3274 15.2137 -0.9080 -0.3315 -0.2562
11.5055 -18.4250 13.5810 0.3067 -0.8403 0.4471
-15.9574 -9.1736 -17.0077 0.2487 0.0908 -0.9643
-2.9103 -10.0114 -22.4585 0.7000 0.2556 -0.6668
23.1638 -1.4014 -9.4776 0.7946 0.2901 0.5333
-11.1802 18.7588 -13.4436 -0.3096 0.8480 -0.4302
4.3076 25.6374 -4.3743 -0.3238 0.8867 0.3301

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25114
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  59.00   0.50   37.63    --    5.00   0.00-180.00  242
  2  ω    -96.00 -71.00   0.50   37.63    --   -6.40  46.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228641000
_diffrn_orient_matrix_UB_12      -0.0207182000
_diffrn_orient_matrix_UB_13      -0.0248978000
_diffrn_orient_matrix_UB_21      0.0040431000
_diffrn_orient_matrix_UB_22      0.0296219000
_diffrn_orient_matrix_UB_23      -0.0251088000
_diffrn_orient_matrix_UB_31      0.0321270000
_diffrn_orient_matrix_UB_32      0.0109974000
_diffrn_orient_matrix_UB_33      0.0206245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                10201
_reflns_number_total             11208
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.455
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 4225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.475(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11208
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+5.8201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00T(H00T), C00Z(H00Z), C015(H015), C01A(H01K), C01G(H01V), C01H(H01W)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00L(H00C,H00D), C00N(H00E,H00F), C00Q(H00G,H00H), C010(H01A,
 H01B), C013(H01C,H01D), C016(H01E,H01F), C017(H01G,H01H), C019(H01I,H01J),
 C01B(H01L,H01M), C01C(H01N,H01O), C01D(H01P,H01Q), C01E(H01R,H01S), C01F(H01T,
 H01U), C01I(H01X,H01Y), C01J(H01Z,H), C01L(H1,HA), C01M(H2,HB), C01P(H3,HC),
 C01U(H5,HD), C01W(H6,HE), C01X(H7,HF), C021(H02A,H02B), C022(H02C,H02D),
 C023(H02E,H02F), C024(H02G,H02H), C025(H02I,H02J), C026(H02K,H02L), C027(H02M,
 H02N), C028(H02O,H02P)
2.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C01K(H01), C01R(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.45958(2) 0.24246(2) 0.53629(4) 0.02790(12) Uani 1 1 d . . . . .
P002 P 0.46776(10) 0.42545(11) 0.44771(11) 0.0264(4) Uani 1 1 d . . . . .
P003 P 0.58339(11) 0.14612(11) 0.40021(12) 0.0310(4) Uani 1 1 d . . . . .
O004 O 0.5460(3) 0.1997(3) 0.4515(3) 0.0338(12) Uani 1 1 d . . . . .
O005 O 0.5781(3) 0.2895(3) 0.5881(3) 0.0346(12) Uani 1 1 d . . . . .
F006 F 0.5523(4) 0.0163(4) 0.7424(5) 0.078(2) Uani 1 1 d . . . . .
O007 O 0.5252(3) 0.1520(3) 0.6103(3) 0.0395(13) Uani 1 1 d . . . . .
O008 O 0.4405(3) 0.2797(4) 0.6661(3) 0.0397(13) Uani 1 1 d . . . . .
O009 O 0.3897(3) 0.2042(3) 0.4242(3) 0.0386(13) Uani 1 1 d . . . . .
F00A F 0.7174(5) 0.2484(5) 0.6735(8) 0.096(4) Uani 1 1 d . . . . .
O00B O 0.3325(3) 0.2891(3) 0.5434(4) 0.0359(11) Uani 1 1 d . . . . .
O00C O 0.4699(3) 0.3512(3) 0.4802(3) 0.0308(11) Uani 1 1 d . . . . .
F00D F 0.2364(4) 0.1509(6) 0.3175(5) 0.109(4) Uani 1 1 d . . . . .
C00E C 0.6855(5) 0.3091(5) 0.6612(5) 0.042(2) Uani 1 1 d . . . . .
F00F F 0.6193(5) 0.0399(6) 0.6448(5) 0.098(3) Uani 1 1 d . . . . .
F00G F 0.2439(3) 0.1092(3) 0.6366(4) 0.0659(17) Uani 1 1 d . . . . .
O00H O 0.3757(3) 0.1501(3) 0.5767(4) 0.0412(13) Uani 1 1 d . . . . .
C00I C 0.6091(4) 0.4579(4) 0.5033(5) 0.0334(16) Uani 1 1 d . . . . .
H00A H 0.587322 0.492744 0.539816 0.040 Uiso 1 1 calc R U . . .
H00B H 0.607713 0.410423 0.528082 0.040 Uiso 1 1 calc R U . . .
F00J F 0.4041(5) 0.3648(5) 0.7982(5) 0.103(3) Uani 1 1 d . . . . .
F00K F 0.7144(4) 0.3378(5) 0.5992(4) 0.090(3) Uani 1 1 d . . . . .
C00L C 0.5982(4) 0.4072(4) 0.3689(4) 0.0304(16) Uani 1 1 d . . . . .
H00C H 0.596072 0.357365 0.387473 0.036 Uiso 1 1 calc R U . . .
H00D H 0.569675 0.409939 0.320001 0.036 Uiso 1 1 calc R U . . .
F00M F 0.2870(4) 0.0224(5) 0.5739(6) 0.101(3) Uani 1 1 d . . . . .
C00N C 0.4268(5) 0.4614(5) 0.5967(5) 0.0346(17) Uani 1 1 d . . . . .
H00E H 0.480175 0.462040 0.611965 0.042 Uiso 1 1 calc R U . . .
H00F H 0.408141 0.412020 0.602018 0.042 Uiso 1 1 calc R U . . .
F00O F 0.7041(4) 0.3499(6) 0.7190(5) 0.104(3) Uani 1 1 d . . . . .
F00P F 0.6094(5) 0.1147(4) 0.7371(6) 0.108(3) Uani 1 1 d . . . . .
C00Q C 0.4241(5) 0.4908(5) 0.3063(5) 0.043(2) Uani 1 1 d . . . . .
H00G H 0.396881 0.529911 0.332438 0.051 Uiso 1 1 calc R U . . .
H00H H 0.477035 0.505351 0.300500 0.051 Uiso 1 1 calc R U . . .
F00R F 0.2023(5) 0.3638(4) 0.5603(6) 0.108(3) Uani 1 1 d . . . . .
C00S C 0.5725(7) 0.0688(6) 0.6955(6) 0.054(3) Uani 1 1 d . . . . .
C00T C 0.4194(4) 0.4226(5) 0.3554(5) 0.0340(17) Uani 1 1 d . . . . .
H00T H 0.445707 0.385140 0.324684 0.041 Uiso 1 1 calc R U . . .
F00U F 0.3538(5) 0.1372(8) 0.2963(6) 0.140(5) Uani 1 1 d . . . . .
C00V C 0.5590(5) 0.3022(6) 0.7217(5) 0.044(2) Uani 1 1 d . . . . .
H00V H 0.584433 0.309767 0.769116 0.053 Uiso 1 1 calc R U . . .
F00W F 0.4850(5) 0.3081(8) 0.8588(4) 0.115(4) Uani 1 1 d . . . . .
F00X F 0.2022(5) 0.2761(5) 0.6302(5) 0.093(3) Uani 1 1 d . . . . .
C00Y C 0.6001(5) 0.2995(4) 0.6536(5) 0.0373(18) Uani 1 1 d . . . . .
C00Z C 0.5491(5) 0.1557(5) 0.3018(5) 0.0361(18) Uani 1 1 d . . . . .
H00Z H 0.501975 0.127075 0.299532 0.043 Uiso 1 1 calc R U . . .
C010 C 0.5260(6) 0.2319(5) 0.2836(6) 0.042(2) Uani 1 1 d . . . . .
H01A H 0.570423 0.263224 0.286280 0.050 Uiso 1 1 calc R U . . .
H01B H 0.489619 0.248458 0.322792 0.050 Uiso 1 1 calc R U . . .
F011 F 0.3908(7) 0.2555(5) 0.8114(6) 0.111(4) Uani 1 1 d . . . . .
F012 F 0.2944(4) 0.0247(5) 0.6967(5) 0.092(3) Uani 1 1 d . . . . .
C013 C 0.7249(4) 0.4290(5) 0.4278(5) 0.0368(18) Uani 1 1 d . . . . .
H01C H 0.728004 0.380319 0.449403 0.044 Uiso 1 1 calc R U . . .
H01D H 0.776308 0.445308 0.416136 0.044 Uiso 1 1 calc R U . . .
F014 F 0.1403(4) 0.2712(8) 0.5301(9) 0.167(7) Uani 1 1 d . . . . .
C015 C 0.5634(6) 0.0567(5) 0.4346(5) 0.0404(19) Uani 1 1 d . . . . .
H015 H 0.580800 0.055314 0.489487 0.049 Uiso 1 1 calc R U . . .
C016 C 0.6039(6) -0.0031(5) 0.3940(7) 0.054(2) Uani 1 1 d . . . . .
H01E H 0.658269 0.006895 0.393452 0.065 Uiso 1 1 calc R U . . .
H01F H 0.586455 -0.006191 0.339922 0.065 Uiso 1 1 calc R U . . .
C017 C 0.3898(6) 0.4772(6) 0.2271(5) 0.055(3) Uani 1 1 d . . . . .
H01G H 0.390261 0.521923 0.196811 0.066 Uiso 1 1 calc R U . . .
H01H H 0.420447 0.441677 0.199119 0.066 Uiso 1 1 calc R U . . .
C018 C 0.5059(6) 0.1031(5) 0.6535(5) 0.042(2) Uani 1 1 d . . . . .
C019 C 0.6898(5) 0.4781(5) 0.4862(5) 0.0422(19) Uani 1 1 d . . . . .
H01I H 0.691470 0.527511 0.466512 0.051 Uiso 1 1 calc R U . . .
H01J H 0.719124 0.476338 0.534662 0.051 Uiso 1 1 calc R U . . .
C01A C 0.5618(4) 0.4563(4) 0.4290(4) 0.0290(15) Uani 1 1 d . . . . .
H01K H 0.559231 0.505571 0.407374 0.035 Uiso 1 1 calc R U . . .
C01B C 0.5064(7) -0.0893(5) 0.4412(7) 0.062(3) Uani 1 1 d . . . . .
H01L H 0.485694 -0.097182 0.388917 0.075 Uiso 1 1 calc R U . . .
H01M H 0.498416 -0.133215 0.471688 0.075 Uiso 1 1 calc R U . . .
C01C C 0.4029(5) 0.5872(6) 0.6407(6) 0.048(2) Uani 1 1 d . . . . .
H01N H 0.455107 0.593877 0.658275 0.057 Uiso 1 1 calc R U . . .
H01O H 0.370182 0.617023 0.673564 0.057 Uiso 1 1 calc R U . . .
C01D C 0.7086(7) 0.2320(6) 0.3798(7) 0.049(3) Uani 1 1 d . . . . .
H01P H 0.690318 0.242880 0.327205 0.059 Uiso 1 1 calc R U . . .
H01Q H 0.685409 0.266462 0.415847 0.059 Uiso 1 1 calc R U . . .
C01E C 0.4410(5) 0.5644(4) 0.5026(5) 0.0371(17) Uani 1 1 d . . . . .
H01R H 0.495072 0.570297 0.513337 0.044 Uiso 1 1 calc R U . . .
H01S H 0.431634 0.579273 0.448717 0.044 Uiso 1 1 calc R U . . .
C01F C 0.3960(5) 0.6112(5) 0.5574(5) 0.048(2) Uani 1 1 d . . . . .
H01T H 0.413705 0.660960 0.552930 0.058 Uiso 1 1 calc R U . . .
H01U H 0.342712 0.610056 0.541931 0.058 Uiso 1 1 calc R U . . .
C01G C 0.4192(4) 0.4855(4) 0.5126(4) 0.0325(17) Uani 1 1 d . . . . .
H01V H 0.364871 0.482073 0.499469 0.039 Uiso 1 1 calc R U . . .
C01H C 0.6844(5) 0.1560(5) 0.4022(6) 0.044(2) Uani 1 1 d . . . . .
H01W H 0.706634 0.121865 0.364300 0.052 Uiso 1 1 calc R U . . .
C01I C 0.7138(7) 0.1384(7) 0.4812(9) 0.078(4) Uani 1 1 d . . . . .
H01X H 0.701269 0.088422 0.494124 0.094 Uiso 1 1 calc R U . . .
H01Y H 0.689731 0.169612 0.519975 0.094 Uiso 1 1 calc R U . . .
C01J C 0.5988(6) 0.1261(5) 0.2386(5) 0.050(2) Uani 1 1 d . . . . .
H01Z H 0.611337 0.075911 0.250227 0.060 Uiso 1 1 calc R U . . .
H H 0.646049 0.153581 0.236614 0.060 Uiso 1 1 calc R U . . .
C01K C 0.4354(6) 0.0769(5) 0.6660(6) 0.047(2) Uani 1 1 d . . . . .
H01 H 0.428097 0.041006 0.703826 0.056 Uiso 1 1 calc R U . . .
C01L C 0.3400(5) 0.3963(6) 0.3642(5) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.310078 0.431698 0.393062 0.053 Uiso 1 1 calc R U . . .
HA H 0.339614 0.351050 0.393456 0.053 Uiso 1 1 calc R U . . .
C01M C 0.3816(5) 0.5113(5) 0.6499(5) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.327697 0.505946 0.638335 0.052 Uiso 1 1 calc R U . . .
HB H 0.389662 0.496992 0.704240 0.052 Uiso 1 1 calc R U . . .
C01N C 0.3747(6) 0.1019(5) 0.6245(5) 0.046(2) Uani 1 1 d . . . . .
C01O C 0.3208(5) 0.1956(5) 0.4119(5) 0.044(2) Uani 1 1 d . . . . .
C01P C 0.6791(5) 0.4277(5) 0.3540(5) 0.0391(19) Uani 1 1 d . . . . .
H3 H 0.701576 0.393238 0.317529 0.047 Uiso 1 1 calc R U . . .
HC H 0.680667 0.475343 0.329638 0.047 Uiso 1 1 calc R U . . .
C01Q C 0.4404(7) 0.3036(8) 0.7988(6) 0.060(3) Uani 1 1 d . . . . .
C01R C 0.2615(5) 0.2229(5) 0.4526(5) 0.0420(19) Uani 1 1 d . . . . .
H4 H 0.211780 0.211612 0.437501 0.050 Uiso 1 1 calc R U . . .
C01S C 0.4817(6) 0.2942(5) 0.7221(5) 0.043(2) Uani 1 1 d . . . . .
F01T F 0.2998(8) 0.0769(7) 0.3717(8) 0.145(5) Uani 1 1 d . . . . .
C01U C 0.3102(6) 0.4502(7) 0.2338(5) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.278320 0.488044 0.256211 0.072 Uiso 1 1 calc R U . . .
HD H 0.290743 0.439076 0.181651 0.072 Uiso 1 1 calc R U . . .
C01V C 0.3024(5) 0.1498(7) 0.3427(7) 0.065(3) Uani 1 1 d . . . . .
C01W C 0.4906(9) 0.2378(6) 0.2031(7) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.441612 0.213256 0.203133 0.076 Uiso 1 1 calc R U . . .
HE H 0.481825 0.288569 0.190792 0.076 Uiso 1 1 calc R U . . .
C01X C 0.3057(5) 0.3846(7) 0.2837(6) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.332318 0.345042 0.257697 0.070 Uiso 1 1 calc R U . . .
HF H 0.252654 0.370503 0.289489 0.070 Uiso 1 1 calc R U . . .
C01Y C 0.2739(6) 0.2673(5) 0.5163(5) 0.044(2) Uani 1 1 d . . . . .
C01Z C 0.2992(6) 0.0648(5) 0.6334(7) 0.053(2) Uani 1 1 d . . . . .
C020 C 0.2025(5) 0.2949(6) 0.5567(6) 0.053(3) Uani 1 1 d . . . . .
C021 C 0.5893(8) -0.0743(6) 0.4353(9) 0.073(4) Uani 1 1 d . . . . .
H02A H 0.613975 -0.113259 0.406436 0.088 Uiso 1 1 calc R U . . .
H02B H 0.611304 -0.072700 0.487722 0.088 Uiso 1 1 calc R U . . .
C022 C 0.5397(9) 0.2056(7) 0.1424(6) 0.076(4) Uani 1 1 d . . . . .
H02C H 0.513521 0.207297 0.092027 0.092 Uiso 1 1 calc R U . . .
H02D H 0.586094 0.233991 0.137779 0.092 Uiso 1 1 calc R U . . .
C023 C 0.5593(9) 0.1305(6) 0.1607(6) 0.068(3) Uani 1 1 d . . . . .
H02E H 0.592411 0.111266 0.119920 0.082 Uiso 1 1 calc R U . . .
H02F H 0.513261 0.101248 0.161985 0.082 Uiso 1 1 calc R U . . .
C024 C 0.7925(6) 0.2407(6) 0.3821(9) 0.065(4) Uani 1 1 d . . . . .
H02G H 0.815742 0.209495 0.342762 0.078 Uiso 1 1 calc R U . . .
H02H H 0.805797 0.290585 0.369675 0.078 Uiso 1 1 calc R U . . .
C025 C 0.4662(8) -0.0286(6) 0.4788(8) 0.067(3) Uani 1 1 d . . . . .
H02I H 0.483189 -0.024202 0.533003 0.081 Uiso 1 1 calc R U . . .
H02J H 0.411873 -0.038706 0.479385 0.081 Uiso 1 1 calc R U . . .
C026 C 0.8222(7) 0.2218(8) 0.4608(11) 0.084(4) Uani 1 1 d . . . . .
H02K H 0.877523 0.224646 0.460297 0.100 Uiso 1 1 calc R U . . .
H02L H 0.803443 0.256561 0.499084 0.100 Uiso 1 1 calc R U . . .
C027 C 0.4801(6) 0.0415(5) 0.4369(7) 0.050(2) Uani 1 1 d . . . . .
H02M H 0.460218 0.038593 0.383684 0.060 Uiso 1 1 calc R U . . .
H02N H 0.453824 0.080593 0.464015 0.060 Uiso 1 1 calc R U . . .
C028 C 0.7989(7) 0.1485(8) 0.4841(13) 0.107(6) Uani 1 1 d . . . . .
H02O H 0.816699 0.139077 0.537245 0.128 Uiso 1 1 calc R U . . .
H02P H 0.822876 0.113474 0.449402 0.128 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
Gd01 O004 2.278(6) . ?
Gd01 O005 2.466(5) . ?
Gd01 O007 2.431(6) . ?
Gd01 O008 2.379(6) . ?
Gd01 O009 2.419(6) . ?
Gd01 O00B 2.439(5) . ?
Gd01 O00C 2.270(6) . ?
Gd01 O00H 2.398(6) . ?
P002 O00C 1.505(6) . ?
P002 C00T 1.819(8) . ?
P002 C01A 1.808(8) . ?
P002 C01G 1.814(8) . ?
P003 O004 1.500(6) . ?
P003 C00Z 1.820(9) . ?
P003 C015 1.818(9) . ?
P003 C01H 1.816(8) . ?
O005 C00Y 1.215(10) . ?
F006 C00S 1.328(12) . ?
O007 C018 1.234(11) . ?
O008 C01S 1.249(11) . ?
O009 C01O 1.260(11) . ?
F00A C00E 1.293(12) . ?
O00B C01Y 1.219(11) . ?
F00D C01V 1.258(12) . ?
C00E F00K 1.308(11) . ?
C00E F00O 1.304(12) . ?
C00E C00Y 1.543(12) . ?
F00F C00S 1.329(14) . ?
F00G C01Z 1.296(12) . ?
O00H C01N 1.227(11) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C019 1.522(11) . ?
C00I C01A 1.540(11) . ?
F00J C01Q 1.320(16) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00L C01A 1.536(10) . ?
C00L C01P 1.520(11) . ?
F00M C01Z 1.321(14) . ?
C00N H00E 0.9900 . ?
C00N H00F 0.9900 . ?
C00N C01G 1.532(12) . ?
C00N C01M 1.545(11) . ?
F00P C00S 1.303(13) . ?
C00Q H00G 0.9900 . ?
C00Q H00H 0.9900 . ?
C00Q C00T 1.541(12) . ?
C00Q C017 1.526(13) . ?
F00R C020 1.297(13) . ?
C00S C018 1.535(14) . ?
C00T H00T 1.0000 . ?
C00T C01L 1.510(12) . ?
F00U C01V 1.244(13) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.390(13) . ?
C00V C01S 1.390(13) . ?
F00W C01Q 1.314(13) . ?
F00X C020 1.321(14) . ?
C00Z H00Z 1.0000 . ?
C00Z C010 1.524(12) . ?
C00Z C01J 1.516(12) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01W 1.535(15) . ?
F011 C01Q 1.284(14) . ?
F012 C01Z 1.334(13) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C013 C019 1.506(12) . ?
C013 C01P 1.518(12) . ?
F014 C020 1.284(13) . ?
C015 H015 1.0000 . ?
C015 C016 1.509(13) . ?
C015 C027 1.518(14) . ?
C016 H01E 0.9900 . ?
C016 H01F 0.9900 . ?
C016 C021 1.540(15) . ?
C017 H01G 0.9900 . ?
C017 H01H 0.9900 . ?
C017 C01U 1.516(15) . ?
C018 C01K 1.370(14) . ?
C019 H01I 0.9900 . ?
C019 H01J 0.9900 . ?
C01A H01K 1.0000 . ?
C01B H01L 0.9900 . ?
C01B H01M 0.9900 . ?
C01B C021 1.513(19) . ?
C01B C025 1.497(16) . ?
C01C H01N 0.9900 . ?
C01C H01O 0.9900 . ?
C01C C01F 1.518(14) . ?
C01C C01M 1.483(15) . ?
C01D H01P 0.9900 . ?
C01D H01Q 0.9900 . ?
C01D C01H 1.542(13) . ?
C01D C024 1.510(15) . ?
C01E H01R 0.9900 . ?
C01E H01S 0.9900 . ?
C01E C01F 1.523(12) . ?
C01E C01G 1.541(12) . ?
C01F H01T 0.9900 . ?
C01F H01U 0.9900 . ?
C01G H01V 1.0000 . ?
C01H H01W 1.0000 . ?
C01H C01I 1.505(17) . ?
C01I H01X 0.9900 . ?
C01I H01Y 0.9900 . ?
C01I C028 1.534(17) . ?
C01J H01Z 0.9900 . ?
C01J H 0.9900 . ?
C01J C023 1.527(17) . ?
C01K H01 0.9500 . ?
C01K C01N 1.384(14) . ?
C01L H1 0.9900 . ?
C01L HA 0.9900 . ?
C01L C01X 1.540(12) . ?
C01M H2 0.9900 . ?
C01M HB 0.9900 . ?
C01N C01Z 1.527(13) . ?
C01O C01R 1.373(13) . ?
C01O C01V 1.512(13) . ?
C01P H3 0.9900 . ?
C01P HC 0.9900 . ?
C01Q C01S 1.530(13) . ?
C01R H4 0.9500 . ?
C01R C01Y 1.401(13) . ?
F01T C01V 1.460(19) . ?
C01U H5 0.9900 . ?
C01U HD 0.9900 . ?
C01U C01X 1.509(18) . ?
C01W H6 0.9900 . ?
C01W HE 0.9900 . ?
C01W C022 1.50(2) . ?
C01X H7 0.9900 . ?
C01X HF 0.9900 . ?
C01Y C020 1.547(13) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C022 C023 1.488(19) . ?
C023 H02E 0.9900 . ?
C023 H02F 0.9900 . ?
C024 H02G 0.9900 . ?
C024 H02H 0.9900 . ?
C024 C026 1.51(2) . ?
C025 H02I 0.9900 . ?
C025 H02J 0.9900 . ?
C025 C027 1.524(14) . ?
C026 H02K 0.9900 . ?
C026 H02L 0.9900 . ?
C026 C028 1.49(2) . ?
C027 H02M 0.9900 . ?
C027 H02N 0.9900 . ?
C028 H02O 0.9900 . ?
C028 H02P 0.9900 . ?

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
O004 Gd01 O005 77.20(19) . . ?
O004 Gd01 O007 76.5(2) . . ?
O004 Gd01 O008 144.1(2) . . ?
O004 Gd01 O009 74.22(19) . . ?
O004 Gd01 O00B 142.3(2) . . ?
O004 Gd01 O00H 110.9(2) . . ?
O007 Gd01 O005 69.1(2) . . ?
O007 Gd01 O00B 132.4(2) . . ?
O008 Gd01 O005 70.9(2) . . ?
O008 Gd01 O007 77.1(2) . . ?
O008 Gd01 O009 140.5(2) . . ?
O008 Gd01 O00B 73.3(2) . . ?
O008 Gd01 O00H 81.2(2) . . ?
O009 Gd01 O005 147.48(19) . . ?
O009 Gd01 O007 117.8(2) . . ?
O009 Gd01 O00B 70.5(2) . . ?
O00B Gd01 O005 130.81(19) . . ?
O00C Gd01 O004 89.2(2) . . ?
O00C Gd01 O005 76.33(19) . . ?
O00C Gd01 O007 144.68(19) . . ?
O00C Gd01 O008 98.7(2) . . ?
O00C Gd01 O009 88.0(2) . . ?
O00C Gd01 O00B 76.93(18) . . ?
O00C Gd01 O00H 145.8(2) . . ?
O00H Gd01 O005 133.7(2) . . ?
O00H Gd01 O007 69.0(2) . . ?
O00H Gd01 O009 72.3(2) . . ?
O00H Gd01 O00B 70.3(2) . . ?
O00C P002 C00T 108.3(4) . . ?
O00C P002 C01A 109.9(3) . . ?
O00C P002 C01G 110.9(3) . . ?
C01A P002 C00T 107.1(4) . . ?
C01A P002 C01G 110.9(4) . . ?
C01G P002 C00T 109.6(4) . . ?
O004 P003 C00Z 109.8(4) . . ?
O004 P003 C015 109.7(4) . . ?
O004 P003 C01H 111.3(4) . . ?
C015 P003 C00Z 109.4(4) . . ?
C01H P003 C00Z 110.0(4) . . ?
C01H P003 C015 106.5(4) . . ?
P003 O004 Gd01 157.1(4) . . ?
C00Y O005 Gd01 132.3(5) . . ?
C018 O007 Gd01 134.9(6) . . ?
C01S O008 Gd01 135.6(6) . . ?
C01O O009 Gd01 132.8(5) . . ?
C01Y O00B Gd01 131.2(6) . . ?
P002 O00C Gd01 173.0(3) . . ?
F00A C00E F00K 109.0(10) . . ?
F00A C00E F00O 106.1(10) . . ?
F00A C00E C00Y 110.3(8) . . ?
F00K C00E C00Y 111.7(7) . . ?
F00O C00E F00K 106.8(9) . . ?
F00O C00E C00Y 112.7(8) . . ?
C01N O00H Gd01 137.7(6) . . ?
H00A C00I H00B 108.0 . . ?
C019 C00I H00A 109.4 . . ?
C019 C00I H00B 109.4 . . ?
C019 C00I C01A 111.3(7) . . ?
C01A C00I H00A 109.4 . . ?
C01A C00I H00B 109.4 . . ?
H00C C00L H00D 108.0 . . ?
C01A C00L H00C 109.3 . . ?
C01A C00L H00D 109.3 . . ?
C01P C00L H00C 109.3 . . ?
C01P C00L H00D 109.3 . . ?
C01P C00L C01A 111.4(7) . . ?
H00E C00N H00F 108.2 . . ?
C01G C00N H00E 109.7 . . ?
C01G C00N H00F 109.7 . . ?
C01G C00N C01M 110.0(7) . . ?
C01M C00N H00E 109.7 . . ?
C01M C00N H00F 109.7 . . ?
H00G C00Q H00H 108.2 . . ?
C00T C00Q H00G 109.8 . . ?
C00T C00Q H00H 109.8 . . ?
C017 C00Q H00G 109.8 . . ?
C017 C00Q H00H 109.8 . . ?
C017 C00Q C00T 109.6(8) . . ?
F006 C00S C018 113.0(9) . . ?
F00F C00S F006 105.8(9) . . ?
F00F C00S C018 110.3(8) . . ?
F00P C00S F006 106.9(9) . . ?
F00P C00S F00F 108.5(11) . . ?
F00P C00S C018 112.2(9) . . ?
P002 C00T H00T 105.4 . . ?
C00Q C00T P002 115.8(6) . . ?
C00Q C00T H00T 105.4 . . ?
C01L C00T P002 111.6(6) . . ?
C01L C00T C00Q 112.3(7) . . ?
C01L C00T H00T 105.4 . . ?
C00Y C00V H00V 119.1 . . ?
C01S C00V H00V 119.1 . . ?
C01S C00V C00Y 121.7(8) . . ?
O005 C00Y C00E 114.6(8) . . ?
O005 C00Y C00V 128.8(8) . . ?
C00V C00Y C00E 116.5(7) . . ?
P003 C00Z H00Z 105.6 . . ?
C010 C00Z P003 112.2(6) . . ?
C010 C00Z H00Z 105.6 . . ?
C01J C00Z P003 116.3(7) . . ?
C01J C00Z H00Z 105.6 . . ?
C01J C00Z C010 110.7(8) . . ?
C00Z C010 H01A 109.3 . . ?
C00Z C010 H01B 109.3 . . ?
C00Z C010 C01W 111.6(8) . . ?
H01A C010 H01B 108.0 . . ?
C01W C010 H01A 109.3 . . ?
C01W C010 H01B 109.3 . . ?
H01C C013 H01D 108.1 . . ?
C019 C013 H01C 109.5 . . ?
C019 C013 H01D 109.5 . . ?
C019 C013 C01P 110.6(7) . . ?
C01P C013 H01C 109.5 . . ?
C01P C013 H01D 109.5 . . ?
P003 C015 H015 106.0 . . ?
C016 C015 P003 116.1(7) . . ?
C016 C015 H015 106.0 . . ?
C016 C015 C027 110.0(8) . . ?
C027 C015 P003 112.0(7) . . ?
C027 C015 H015 106.0 . . ?
C015 C016 H01E 109.6 . . ?
C015 C016 H01F 109.6 . . ?
C015 C016 C021 110.4(10) . . ?
H01E C016 H01F 108.1 . . ?
C021 C016 H01E 109.6 . . ?
C021 C016 H01F 109.6 . . ?
C00Q C017 H01G 109.4 . . ?
C00Q C017 H01H 109.4 . . ?
H01G C017 H01H 108.0 . . ?
C01U C017 C00Q 111.4(8) . . ?
C01U C017 H01G 109.4 . . ?
C01U C017 H01H 109.4 . . ?
O007 C018 C00S 112.5(9) . . ?
O007 C018 C01K 128.3(9) . . ?
C01K C018 C00S 119.2(9) . . ?
C00I C019 H01I 109.2 . . ?
C00I C019 H01J 109.2 . . ?
C013 C019 C00I 111.9(7) . . ?
C013 C019 H01I 109.2 . . ?
C013 C019 H01J 109.2 . . ?
H01I C019 H01J 107.9 . . ?
P002 C01A H01K 108.7 . . ?
C00I C01A P002 111.5(5) . . ?
C00I C01A H01K 108.7 . . ?
C00L C01A P002 108.8(5) . . ?
C00L C01A C00I 110.3(6) . . ?
C00L C01A H01K 108.7 . . ?
H01L C01B H01M 108.0 . . ?
C021 C01B H01L 109.4 . . ?
C021 C01B H01M 109.4 . . ?
C025 C01B H01L 109.4 . . ?
C025 C01B H01M 109.4 . . ?
C025 C01B C021 111.0(10) . . ?
H01N C01C H01O 108.0 . . ?
C01F C01C H01N 109.3 . . ?
C01F C01C H01O 109.3 . . ?
C01M C01C H01N 109.3 . . ?
C01M C01C H01O 109.3 . . ?
C01M C01C C01F 111.5(8) . . ?
H01P C01D H01Q 107.9 . . ?
C01H C01D H01P 109.2 . . ?
C01H C01D H01Q 109.2 . . ?
C024 C01D H01P 109.2 . . ?
C024 C01D H01Q 109.2 . . ?
C024 C01D C01H 111.9(9) . . ?
H01R C01E H01S 108.1 . . ?
C01F C01E H01R 109.5 . . ?
C01F C01E H01S 109.5 . . ?
C01F C01E C01G 110.6(7) . . ?
C01G C01E H01R 109.5 . . ?
C01G C01E H01S 109.5 . . ?
C01C C01F C01E 112.2(8) . . ?
C01C C01F H01T 109.2 . . ?
C01C C01F H01U 109.2 . . ?
C01E C01F H01T 109.2 . . ?
C01E C01F H01U 109.2 . . ?
H01T C01F H01U 107.9 . . ?
P002 C01G H01V 106.5 . . ?
C00N C01G P002 111.2(6) . . ?
C00N C01G C01E 111.6(7) . . ?
C00N C01G H01V 106.5 . . ?
C01E C01G P002 114.0(6) . . ?
C01E C01G H01V 106.5 . . ?
P003 C01H H01W 108.5 . . ?
C01D C01H P003 111.7(7) . . ?
C01D C01H H01W 108.5 . . ?
C01I C01H P003 110.0(8) . . ?
C01I C01H C01D 109.6(9) . . ?
C01I C01H H01W 108.5 . . ?
C01H C01I H01X 109.6 . . ?
C01H C01I H01Y 109.6 . . ?
C01H C01I C028 110.4(13) . . ?
H01X C01I H01Y 108.1 . . ?
C028 C01I H01X 109.6 . . ?
C028 C01I H01Y 109.6 . . ?
C00Z C01J H01Z 109.6 . . ?
C00Z C01J H 109.6 . . ?
C00Z C01J C023 110.4(9) . . ?
H01Z C01J H 108.1 . . ?
C023 C01J H01Z 109.6 . . ?
C023 C01J H 109.6 . . ?
C018 C01K H01 119.4 . . ?
C018 C01K C01N 121.2(8) . . ?
C01N C01K H01 119.4 . . ?
C00T C01L H1 109.8 . . ?
C00T C01L HA 109.8 . . ?
C00T C01L C01X 109.3(8) . . ?
H1 C01L HA 108.3 . . ?
C01X C01L H1 109.8 . . ?
C01X C01L HA 109.8 . . ?
C00N C01M H2 109.1 . . ?
C00N C01M HB 109.1 . . ?
C01C C01M C00N 112.7(7) . . ?
C01C C01M H2 109.1 . . ?
C01C C01M HB 109.1 . . ?
H2 C01M HB 107.8 . . ?
O00H C01N C01K 126.2(9) . . ?
O00H C01N C01Z 114.6(9) . . ?
C01K C01N C01Z 119.1(8) . . ?
O009 C01O C01R 128.3(8) . . ?
O009 C01O C01V 114.8(8) . . ?
C01R C01O C01V 116.9(8) . . ?
C00L C01P H3 109.2 . . ?
C00L C01P HC 109.2 . . ?
C013 C01P C00L 112.0(6) . . ?
C013 C01P H3 109.2 . . ?
C013 C01P HC 109.2 . . ?
H3 C01P HC 107.9 . . ?
F00J C01Q C01S 109.4(10) . . ?
F00W C01Q F00J 104.4(11) . . ?
F00W C01Q C01S 113.7(9) . . ?
F011 C01Q F00J 106.0(11) . . ?
F011 C01Q F00W 109.2(11) . . ?
F011 C01Q C01S 113.6(10) . . ?
C01O C01R H4 119.9 . . ?
C01O C01R C01Y 120.3(8) . . ?
C01Y C01R H4 119.9 . . ?
O008 C01S C00V 127.2(8) . . ?
O008 C01S C01Q 114.5(9) . . ?
C00V C01S C01Q 118.2(8) . . ?
C017 C01U H5 109.3 . . ?
C017 C01U HD 109.3 . . ?
H5 C01U HD 108.0 . . ?
C01X C01U C017 111.5(8) . . ?
C01X C01U H5 109.3 . . ?
C01X C01U HD 109.3 . . ?
F00D C01V C01O 118.0(9) . . ?
F00D C01V F01T 96.1(11) . . ?
F00U C01V F00D 118.2(11) . . ?
F00U C01V C01O 117.4(8) . . ?
F00U C01V F01T 93.8(12) . . ?
F01T C01V C01O 105.5(11) . . ?
C010 C01W H6 109.3 . . ?
C010 C01W HE 109.3 . . ?
H6 C01W HE 108.0 . . ?
C022 C01W C010 111.6(12) . . ?
C022 C01W H6 109.3 . . ?
C022 C01W HE 109.3 . . ?
C01L C01X H7 109.1 . . ?
C01L C01X HF 109.1 . . ?
C01U C01X C01L 112.4(9) . . ?
C01U C01X H7 109.1 . . ?
C01U C01X HF 109.1 . . ?
H7 C01X HF 107.9 . . ?
O00B C01Y C01R 129.9(9) . . ?
O00B C01Y C020 114.9(8) . . ?
C01R C01Y C020 115.2(8) . . ?
F00G C01Z F00M 107.2(10) . . ?
F00G C01Z F012 106.1(9) . . ?
F00G C01Z C01N 112.7(8) . . ?
F00M C01Z F012 106.9(9) . . ?
F00M C01Z C01N 110.1(8) . . ?
F012 C01Z C01N 113.5(9) . . ?
F00R C020 F00X 102.7(9) . . ?
F00R C020 C01Y 111.0(9) . . ?
F00X C020 C01Y 110.5(9) . . ?
F014 C020 F00R 111.2(11) . . ?
F014 C020 F00X 104.5(12) . . ?
F014 C020 C01Y 115.9(9) . . ?
C016 C021 H02A 109.4 . . ?
C016 C021 H02B 109.4 . . ?
C01B C021 C016 111.0(9) . . ?
C01B C021 H02A 109.4 . . ?
C01B C021 H02B 109.4 . . ?
H02A C021 H02B 108.0 . . ?
C01W C022 H02C 109.3 . . ?
C01W C022 H02D 109.3 . . ?
H02C C022 H02D 107.9 . . ?
C023 C022 C01W 111.8(9) . . ?
C023 C022 H02C 109.3 . . ?
C023 C022 H02D 109.3 . . ?
C01J C023 H02E 109.6 . . ?
C01J C023 H02F 109.6 . . ?
C022 C023 C01J 110.4(9) . . ?
C022 C023 H02E 109.6 . . ?
C022 C023 H02F 109.6 . . ?
H02E C023 H02F 108.1 . . ?
C01D C024 H02G 109.6 . . ?
C01D C024 H02H 109.6 . . ?
H02G C024 H02H 108.1 . . ?
C026 C024 C01D 110.4(11) . . ?
C026 C024 H02G 109.6 . . ?
C026 C024 H02H 109.6 . . ?
C01B C025 H02I 109.2 . . ?
C01B C025 H02J 109.2 . . ?
C01B C025 C027 111.9(9) . . ?
H02I C025 H02J 107.9 . . ?
C027 C025 H02I 109.2 . . ?
C027 C025 H02J 109.2 . . ?
C024 C026 H02K 109.4 . . ?
C024 C026 H02L 109.4 . . ?
H02K C026 H02L 108.0 . . ?
C028 C026 C024 111.3(12) . . ?
C028 C026 H02K 109.4 . . ?
C028 C026 H02L 109.4 . . ?
C015 C027 C025 109.5(9) . . ?
C015 C027 H02M 109.8 . . ?
C015 C027 H02N 109.8 . . ?
C025 C027 H02M 109.8 . . ?
C025 C027 H02N 109.8 . . ?
H02M C027 H02N 108.2 . . ?
C01I C028 H02O 109.1 . . ?
C01I C028 H02P 109.1 . . ?
C026 C028 C01I 112.5(11) . . ?
C026 C028 H02O 109.1 . . ?
C026 C028 H02P 109.1 . . ?
H02O C028 H02P 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd01 O005 C00Y C00E 163.0(6) . . . . ?
Gd01 O005 C00Y C00V -15.9(14) . . . . ?
Gd01 O007 C018 C00S -171.0(6) . . . . ?
Gd01 O007 C018 C01K 10.2(15) . . . . ?
Gd01 O008 C01S C00V 9.8(16) . . . . ?
Gd01 O008 C01S C01Q -169.9(7) . . . . ?
Gd01 O009 C01O C01R 18.9(16) . . . . ?
Gd01 O009 C01O C01V -161.8(8) . . . . ?
Gd01 O00B C01Y C01R -23.6(15) . . . . ?
Gd01 O00B C01Y C020 158.7(7) . . . . ?
Gd01 O00H C01N C01K -12.8(16) . . . . ?
Gd01 O00H C01N C01Z 171.0(6) . . . . ?
P002 C00T C01L C01X -171.8(7) . . . . ?
P003 C00Z C010 C01W -174.9(8) . . . . ?
P003 C00Z C01J C023 173.8(7) . . . . ?
P003 C015 C016 C021 173.0(8) . . . . ?
P003 C015 C027 C025 -170.3(8) . . . . ?
P003 C01H C01I C028 -178.4(9) . . . . ?
O004 P003 C00Z C010 29.7(7) . . . . ?
O004 P003 C00Z C01J 158.6(6) . . . . ?
O004 P003 C015 C016 -173.7(7) . . . . ?
O004 P003 C015 C027 58.7(8) . . . . ?
O004 P003 C01H C01D -56.2(9) . . . . ?
O004 P003 C01H C01I 65.6(8) . . . . ?
F006 C00S C018 O007 179.7(9) . . . . ?
F006 C00S C018 C01K -1.4(13) . . . . ?
O007 C018 C01K C01N 4.4(16) . . . . ?
O009 C01O C01R C01Y 0.8(17) . . . . ?
O009 C01O C01V F00D -165.5(12) . . . . ?
O009 C01O C01V F00U -14.0(19) . . . . ?
O009 C01O C01V F01T 88.8(11) . . . . ?
F00A C00E C00Y O005 -91.1(11) . . . . ?
F00A C00E C00Y C00V 87.9(12) . . . . ?
O00B C01Y C020 F00R 53.5(12) . . . . ?
O00B C01Y C020 F00X -59.9(12) . . . . ?
O00B C01Y C020 F014 -178.5(13) . . . . ?
O00C P002 C00T C00Q -169.3(6) . . . . ?
O00C P002 C00T C01L 60.7(7) . . . . ?
O00C P002 C01A C00I -60.3(6) . . . . ?
O00C P002 C01A C00L 61.6(6) . . . . ?
O00C P002 C01G C00N 28.9(7) . . . . ?
O00C P002 C01G C01E 156.3(5) . . . . ?
F00F C00S C018 O007 -62.2(11) . . . . ?
F00F C00S C018 C01K 116.7(11) . . . . ?
O00H C01N C01Z F00G -44.7(13) . . . . ?
O00H C01N C01Z F00M 74.9(12) . . . . ?
O00H C01N C01Z F012 -165.3(9) . . . . ?
F00J C01Q C01S O008 -73.6(12) . . . . ?
F00J C01Q C01S C00V 106.6(11) . . . . ?
F00K C00E C00Y O005 30.3(12) . . . . ?
F00K C00E C00Y C00V -150.7(10) . . . . ?
F00O C00E C00Y O005 150.5(9) . . . . ?
F00O C00E C00Y C00V -30.5(12) . . . . ?
F00P C00S C018 O007 58.8(13) . . . . ?
F00P C00S C018 C01K -122.3(11) . . . . ?
C00Q C00T C01L C01X 56.3(10) . . . . ?
C00Q C017 C01U C01X -55.4(12) . . . . ?
C00S C018 C01K C01N -174.3(9) . . . . ?
C00T P002 C01A C00I -177.7(6) . . . . ?
C00T P002 C01A C00L -55.8(6) . . . . ?
C00T P002 C01G C00N 148.4(6) . . . . ?
C00T P002 C01G C01E -84.2(6) . . . . ?
C00T C00Q C017 C01U 55.7(10) . . . . ?
C00T C01L C01X C01U -55.0(11) . . . . ?
F00W C01Q C01S O008 170.2(11) . . . . ?
F00W C01Q C01S C00V -9.6(17) . . . . ?
C00Y C00V C01S O008 4.8(17) . . . . ?
C00Y C00V C01S C01Q -175.4(10) . . . . ?
C00Z P003 O004 Gd01 94.4(10) . . . . ?
C00Z P003 C015 C016 65.7(9) . . . . ?
C00Z P003 C015 C027 -61.8(8) . . . . ?
C00Z P003 C01H C01D 65.8(8) . . . . ?
C00Z P003 C01H C01I -172.4(7) . . . . ?
C00Z C010 C01W C022 -52.3(12) . . . . ?
C00Z C01J C023 C022 59.0(12) . . . . ?
C010 C00Z C01J C023 -56.6(10) . . . . ?
C010 C01W C022 C023 54.9(14) . . . . ?
F011 C01Q C01S O008 44.5(15) . . . . ?
F011 C01Q C01S C00V -135.2(12) . . . . ?
C015 P003 O004 Gd01 -25.9(10) . . . . ?
C015 P003 C00Z C010 150.2(7) . . . . ?
C015 P003 C00Z C01J -80.9(7) . . . . ?
C015 P003 C01H C01D -175.8(8) . . . . ?
C015 P003 C01H C01I -53.9(8) . . . . ?
C015 C016 C021 C01B 56.1(14) . . . . ?
C016 C015 C027 C025 58.9(11) . . . . ?
C017 C00Q C00T P002 172.8(6) . . . . ?
C017 C00Q C00T C01L -57.4(9) . . . . ?
C017 C01U C01X C01L 55.1(11) . . . . ?
C018 C01K C01N O00H -3.5(16) . . . . ?
C018 C01K C01N C01Z 172.5(9) . . . . ?
C019 C00I C01A P002 175.4(6) . . . . ?
C019 C00I C01A C00L 54.4(9) . . . . ?
C019 C013 C01P C00L -55.9(10) . . . . ?
C01A P002 C00T C00Q -50.8(7) . . . . ?
C01A P002 C00T C01L 179.2(6) . . . . ?
C01A P002 C01G C00N -93.5(6) . . . . ?
C01A P002 C01G C01E 33.8(7) . . . . ?
C01A C00I C019 C013 -56.2(10) . . . . ?
C01A C00L C01P C013 55.4(10) . . . . ?
C01B C025 C027 C015 -58.0(14) . . . . ?
C01D C01H C01I C028 -55.3(13) . . . . ?
C01D C024 C026 C028 55.3(15) . . . . ?
C01F C01C C01M C00N 55.5(10) . . . . ?
C01F C01E C01G P002 178.2(6) . . . . ?
C01F C01E C01G C00N -54.7(9) . . . . ?
C01G P002 C00T C00Q 69.6(7) . . . . ?
C01G P002 C00T C01L -60.5(7) . . . . ?
C01G P002 C01A C00I 62.7(6) . . . . ?
C01G P002 C01A C00L -175.4(5) . . . . ?
C01G C00N C01M C01C -55.2(10) . . . . ?
C01G C01E C01F C01C 54.4(10) . . . . ?
C01H P003 O004 Gd01 -143.5(9) . . . . ?
C01H P003 C00Z C010 -93.2(7) . . . . ?
C01H P003 C00Z C01J 35.7(8) . . . . ?
C01H P003 C015 C016 -53.1(9) . . . . ?
C01H P003 C015 C027 179.3(7) . . . . ?
C01H C01D C024 C026 -56.8(14) . . . . ?
C01H C01I C028 C026 55.9(19) . . . . ?
C01J C00Z C010 C01W 53.4(11) . . . . ?
C01K C01N C01Z F00G 138.9(10) . . . . ?
C01K C01N C01Z F00M -101.5(12) . . . . ?
C01K C01N C01Z F012 18.3(14) . . . . ?
C01M C00N C01G P002 -177.1(6) . . . . ?
C01M C00N C01G C01E 54.3(9) . . . . ?
C01M C01C C01F C01E -55.3(10) . . . . ?
C01O C01R C01Y O00B 1.9(17) . . . . ?
C01O C01R C01Y C020 179.6(9) . . . . ?
C01P C00L C01A P002 -176.7(5) . . . . ?
C01P C00L C01A C00I -54.1(9) . . . . ?
C01P C013 C019 C00I 56.2(10) . . . . ?
C01R C01O C01V F00D 13.8(18) . . . . ?
C01R C01O C01V F00U 165.3(13) . . . . ?
C01R C01O C01V F01T -91.9(12) . . . . ?
C01R C01Y C020 F00R -124.6(10) . . . . ?
C01R C01Y C020 F00X 122.1(10) . . . . ?
C01R C01Y C020 F014 3.5(16) . . . . ?
C01S C00V C00Y O005 -1.1(16) . . . . ?
C01S C00V C00Y C00E -180.0(9) . . . . ?
C01V C01O C01R C01Y -178.4(10) . . . . ?
C01W C022 C023 C01J -58.2(15) . . . . ?
C021 C01B C025 C027 55.9(15) . . . . ?
C024 C01D C01H P003 179.5(9) . . . . ?
C024 C01D C01H C01I 57.4(13) . . . . ?
C024 C026 C028 C01I -55(2) . . . . ?
C025 C01B C021 C016 -54.4(15) . . . . ?
C027 C015 C016 C021 -58.4(12) . . . . ?

_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 1.904
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_ing_231103_tb-hfa-tcpo
_database_code_depnum_ccdc_archive 'CCDC 2324233'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido University
Japan
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H69 F18 O8 P2 Tb'
_chemical_formula_sum            'C51 H69 F18 O8 P2 Tb'
_chemical_formula_weight         1372.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F P 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.9100(6)
_cell_length_b                   18.7471(6)
_cell_length_c                   17.3371(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5821.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12985
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      29.7380
_cell_measurement_theta_min      1.9360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 13 12 0.1173
13 13 17 0.0728
20 -12 -10 0.0666
-16 -8 -18 0.0891
-3 -20 15 0.0072
6 22 -13 0.0728

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17.8105 13.4147 12.0117 0.9366 0.3419 -0.0763
13.1892 12.7339 17.3027 0.1397 0.0509 -0.9889
19.5403 -12.3079 -10.3934 -0.9390 -0.3428 -0.0274
-15.5950 -7.9736 -17.8466 -0.0487 0.1330 0.9899
-3.1788 -20.4750 15.0941 0.3430 -0.9394 0.0002
5.5479 21.8772 -12.5728 -0.3391 0.9289 -0.1486

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39464
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.331
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  24.00   0.50   27.86    --    5.00  50.00 -80.00   58
  2  ω    -71.00  92.00   0.50   27.86    --    5.00   0.00-150.00  326
  3  ω     69.00  94.00   0.50   27.86    --    5.00  50.00 -80.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299600000
_diffrn_orient_matrix_UB_12      0.0069302000
_diffrn_orient_matrix_UB_13      0.0258121000
_diffrn_orient_matrix_UB_21      -0.0056417000
_diffrn_orient_matrix_UB_22      0.0337701000
_diffrn_orient_matrix_UB_23      -0.0176124000
_diffrn_orient_matrix_UB_31      -0.0252681000
_diffrn_orient_matrix_UB_32      -0.0155731000
_diffrn_orient_matrix_UB_33      -0.0264300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.680
_reflns_number_gt                11496
_reflns_number_total             13314
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.726
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13314
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.037
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2366
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00U(H00U), C012(H012), C01H(H01I), C02P(H02P), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C004(H00A,H00B), C007(H00C,H00D), C00C(H00E,H00F), C00K(H00G,H00H), C00O(H00I,
 H00J), C00T(H00K,H00L), C00X(H00M,H00N), C00Z(H00O,H00P), C015(H01A,H01B),
 C018(H01C,H01D), C01E(H01E,H01F), C01G(H01G,H01H), C01J(H01J,H01K), C01K(H01L,
 H01M), C01L(H01N,H01O), C01M(H01P,H01Q), C01R(H01R,H01S), C01S(H01T,H01U),
 C01U(H01V,H01W), C01Z(H01X,H01Y), C022(H02A,H02B), C024(H02C,H02D), C02B(H02E,
 H02F), C02G(H02H,H02I), C02N(H02J,H02K), C3(H3A,H3B), C6(H6A,H6B), C2(H2A,H2B),
  C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C017(H017), C02D(H02G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.46059(2) 0.75821(2) 0.47523(6) 0.02581(18) Uani 1 1 d . . . . .
P002 P 0.58389(14) 0.85411(15) 0.61121(16) 0.0298(5) Uani 1 1 d . . . . .
P003 P 0.46820(13) 0.57544(16) 0.56330(16) 0.0243(5) Uani 1 1 d . . . . .
C004 C 0.5986(5) 0.5928(6) 0.6420(6) 0.030(2) Uani 1 1 d . . . . .
H00A H 0.597033 0.642492 0.622836 0.036 Uiso 1 1 calc R U . . .
H00B H 0.570050 0.590764 0.690909 0.036 Uiso 1 1 calc R U . . .
O005 O 0.5467(4) 0.7995(5) 0.5598(5) 0.0307(17) Uani 1 1 d . . . . .
F006 F 0.5535(6) 0.9835(7) 0.2689(7) 0.078(3) Uani 1 1 d . . . . .
C007 C 0.7080(8) 0.7673(7) 0.6311(9) 0.043(3) Uani 1 1 d . . . . .
H00C H 0.689798 0.756657 0.683760 0.051 Uiso 1 1 calc R U . . .
H00D H 0.684488 0.733005 0.595106 0.051 Uiso 1 1 calc R U . . .
O00A O 0.4405(5) 0.7221(5) 0.3453(4) 0.0362(17) Uani 1 1 d . . . . .
F00B F 0.2384(5) 0.8497(9) 0.6929(7) 0.106(5) Uani 1 1 d . . . . .
C00C C 0.6088(5) 0.5427(6) 0.5073(6) 0.031(2) Uani 1 1 d . . . . .
H00E H 0.586725 0.508387 0.470322 0.037 Uiso 1 1 calc R U . . .
H00F H 0.607815 0.590626 0.483373 0.037 Uiso 1 1 calc R U . . .
O00D O 0.3774(4) 0.8496(4) 0.4356(5) 0.0355(16) Uani 1 1 d . . . . .
F00E F 0.2052(8) 0.7248(7) 0.3805(7) 0.088(4) Uani 1 1 d . . . . .
F00G F 0.4845(7) 0.6920(12) 0.1542(5) 0.112(6) Uani 1 1 d . . . . .
F00H F 0.6116(8) 0.8845(7) 0.2758(9) 0.109(5) Uani 1 1 d . . . . .
O00I O 0.4700(4) 0.6495(4) 0.5311(4) 0.0264(15) Uani 1 1 d . . . . .
O00J O 0.3915(5) 0.7960(5) 0.5865(5) 0.0382(18) Uani 1 1 d . . . . .
C00K C 0.7247(6) 0.5708(7) 0.5835(6) 0.035(2) Uani 1 1 d . . . . .
H00G H 0.727195 0.619698 0.562149 0.042 Uiso 1 1 calc R U . . .
H00H H 0.776270 0.554944 0.594898 0.042 Uiso 1 1 calc R U . . .
O00L O 0.3344(4) 0.7115(4) 0.4674(5) 0.0328(15) Uani 1 1 d . . . . .
C00M C 0.6858(7) 0.6912(8) 0.3497(7) 0.043(3) Uani 1 1 d . . . . .
F00N F 0.6198(6) 0.9618(9) 0.3669(7) 0.095(4) Uani 1 1 d . . . . .
C00O C 0.5995(8) 0.8739(7) 0.7729(8) 0.049(3) Uani 1 1 d . . . . .
H00I H 0.646446 0.846112 0.775262 0.059 Uiso 1 1 calc R U . . .
H00J H 0.612308 0.924226 0.761572 0.059 Uiso 1 1 calc R U . . .
O00P O 0.5784(4) 0.7115(4) 0.4246(4) 0.0305(15) Uani 1 1 d . . . . .
F00R F 0.4034(7) 0.6368(8) 0.2143(7) 0.099(4) Uani 1 1 d . . . . .
C00S C 0.5656(8) 0.9432(6) 0.5769(8) 0.039(2) Uani 1 1 d . . . . .
H00S H 0.583669 0.944302 0.522316 0.046 Uiso 1 1 calc R U . . .
C00T C 0.3957(7) 0.3899(7) 0.4530(7) 0.043(3) Uani 1 1 d . . . . .
H00K H 0.412837 0.339826 0.457123 0.052 Uiso 1 1 calc R U . . .
H00L H 0.342564 0.391591 0.468505 0.052 Uiso 1 1 calc R U . . .
C00U C 0.4193(5) 0.5153(6) 0.4981(6) 0.031(2) Uani 1 1 d . . . . .
H00U H 0.364967 0.518680 0.511013 0.037 Uiso 1 1 calc R U . . .
F00V F 0.1423(6) 0.7297(12) 0.4800(13) 0.156(9) Uani 1 1 d . . . . .
C00W C 0.5741(9) 0.9316(8) 0.3177(9) 0.054(4) Uani 1 1 d . . . . .
C00X C 0.4278(6) 0.5399(7) 0.4137(6) 0.034(2) Uani 1 1 d . . . . .
H00M H 0.481057 0.538736 0.398659 0.040 Uiso 1 1 calc R U . . .
H00N H 0.409571 0.589540 0.408326 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.5586(7) 0.6987(8) 0.2899(7) 0.041(3) Uani 1 1 d . . . . .
H00Y H 0.583467 0.691254 0.242095 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.5268(9) 0.7673(7) 0.7280(9) 0.041(3) Uani 1 1 d . . . . .
H00O H 0.572044 0.736888 0.726574 0.050 Uiso 1 1 calc R U . . .
H00P H 0.491780 0.749422 0.688328 0.050 Uiso 1 1 calc R U . . .
F011 F 0.3916(11) 0.7460(8) 0.2005(9) 0.109(6) Uani 1 1 d . . . . .
C012 C 0.5486(6) 0.8440(7) 0.7087(7) 0.034(2) Uani 1 1 d . . . . .
H012 H 0.501375 0.872389 0.711081 0.041 Uiso 1 1 calc R U . . .
C014 C 0.4824(8) 0.7070(8) 0.2903(6) 0.041(3) Uani 1 1 d . . . . .
C015 C 0.5090(11) 1.0901(7) 0.5692(11) 0.062(4) Uani 1 1 d . . . . .
H01A H 0.488534 1.099771 0.621171 0.075 Uiso 1 1 calc R U . . .
H01B H 0.501465 1.133390 0.537351 0.075 Uiso 1 1 calc R U . . .
C017 C 0.2627(7) 0.7777(7) 0.5573(7) 0.038(2) Uani 1 1 d . . . . .
H017 H 0.213222 0.790026 0.571758 0.046 Uiso 1 1 calc R U . . .
C018 C 0.7145(9) 0.8626(9) 0.5304(13) 0.075(6) Uani 1 1 d . . . . .
H01C H 0.702373 0.912896 0.518539 0.090 Uiso 1 1 calc R U . . .
H01D H 0.690243 0.832063 0.491134 0.090 Uiso 1 1 calc R U . . .
F01A F 0.2043(8) 0.6359(6) 0.4494(9) 0.104(5) Uani 1 1 d . . . . .
F01C F 0.7178(7) 0.7524(7) 0.3380(12) 0.090(5) Uani 1 1 d . . . . .
C01D C 0.2753(7) 0.7334(7) 0.4943(8) 0.040(3) Uani 1 1 d . . . . .
C01E C 0.6900(6) 0.5213(7) 0.5247(7) 0.038(2) Uani 1 1 d . . . . .
H01E H 0.691089 0.471815 0.544573 0.046 Uiso 1 1 calc R U . . .
H01F H 0.719515 0.522808 0.476494 0.046 Uiso 1 1 calc R U . . .
F01F F 0.2450(5) 0.8899(5) 0.3757(6) 0.064(2) Uani 1 1 d . . . . .
C01G C 0.4900(13) 0.7608(8) 0.8082(10) 0.058(4) Uani 1 1 d . . . . .
H01G H 0.441161 0.785598 0.807776 0.069 Uiso 1 1 calc R U . . .
H01H H 0.480990 0.709893 0.820201 0.069 Uiso 1 1 calc R U . . .
C01H C 0.6853(6) 0.8439(6) 0.6086(9) 0.043(3) Uani 1 1 d . . . . .
H01I H 0.707663 0.877561 0.646976 0.051 Uiso 1 1 calc R U . . .
C01J C 0.6055(8) 1.0040(7) 0.6177(9) 0.052(3) Uani 1 1 d . . . . .
H01J H 0.659864 0.994263 0.618912 0.063 Uiso 1 1 calc R U . . .
H01K H 0.587572 1.007402 0.671543 0.063 Uiso 1 1 calc R U . . .
C01K C 0.4417(7) 0.4365(7) 0.5078(7) 0.036(2) Uani 1 1 d . . . . .
H01L H 0.495478 0.430688 0.496430 0.043 Uiso 1 1 calc R U . . .
H01M H 0.432837 0.421340 0.561752 0.043 Uiso 1 1 calc R U . . .
C01L C 0.5910(11) 1.0751(8) 0.5756(14) 0.072(5) Uani 1 1 d . . . . .
H01N H 0.615519 1.114339 0.604137 0.087 Uiso 1 1 calc R U . . .
H01O H 0.613142 1.072993 0.523320 0.087 Uiso 1 1 calc R U . . .
C01M C 0.3821(7) 0.4900(8) 0.3608(7) 0.044(3) Uani 1 1 d . . . . .
H01P H 0.328331 0.495766 0.372238 0.053 Uiso 1 1 calc R U . . .
H01Q H 0.390342 0.503860 0.306328 0.053 Uiso 1 1 calc R U . . .
C01O C 0.5064(7) 0.8974(7) 0.3585(7) 0.040(3) Uani 1 1 d . . . . .
C01P C 0.3229(7) 0.8038(7) 0.5990(7) 0.041(3) Uani 1 1 d . . . . .
C01Q C 0.2053(8) 0.7039(9) 0.4539(8) 0.054(4) Uani 1 1 d . . . . .
C01R C 0.6794(6) 0.5713(7) 0.6572(7) 0.038(3) Uani 1 1 d . . . . .
H01R H 0.702087 0.605249 0.694164 0.046 Uiso 1 1 calc R U . . .
H01S H 0.680596 0.523249 0.680768 0.046 Uiso 1 1 calc R U . . .
C01S C 0.8224(9) 0.7791(12) 0.5499(15) 0.077(6) Uani 1 1 d . . . . .
H01T H 0.877595 0.776974 0.550552 0.092 Uiso 1 1 calc R U . . .
H01U H 0.804323 0.744358 0.511112 0.092 Uiso 1 1 calc R U . . .
C01T C 0.4398(9) 0.6965(11) 0.2138(7) 0.059(4) Uani 1 1 d . . . . .
C01U C 0.4030(7) 0.4144(8) 0.3709(7) 0.046(3) Uani 1 1 d . . . . .
H01V H 0.455305 0.407638 0.353809 0.056 Uiso 1 1 calc R U . . .
H01W H 0.370745 0.384451 0.337720 0.056 Uiso 1 1 calc R U . . .
F01V F 0.7150(5) 0.6632(8) 0.4134(6) 0.086(4) Uani 1 1 d . . . . .
C01W C 0.3046(7) 0.8520(11) 0.6683(10) 0.065(5) Uani 1 1 d . . . . .
F01X F 0.7037(6) 0.6498(8) 0.2927(7) 0.094(4) Uani 1 1 d . . . . .
C01Y C 0.3750(7) 0.8978(7) 0.3874(8) 0.043(3) Uani 1 1 d . . . . .
C01Z C 0.5590(12) 0.8693(9) 0.8498(8) 0.067(5) Uani 1 1 d . . . . .
H01X H 0.590978 0.889787 0.890765 0.081 Uiso 1 1 calc R U . . .
H01Y H 0.512560 0.897822 0.847224 0.081 Uiso 1 1 calc R U . . .
F021 F 0.2946(5) 0.9738(7) 0.3137(8) 0.087(4) Uani 1 1 d . . . . .
C022 C 0.7928(8) 0.7585(8) 0.6284(14) 0.062(5) Uani 1 1 d . . . . .
H02A H 0.816102 0.788948 0.668370 0.074 Uiso 1 1 calc R U . . .
H02B H 0.806053 0.708256 0.639585 0.074 Uiso 1 1 calc R U . . .
C023 C 0.6010(7) 0.7008(6) 0.3583(6) 0.035(2) Uani 1 1 d . . . . .
C024 C 0.4676(10) 1.0296(9) 0.5340(12) 0.067(5) Uani 1 1 d . . . . .
H02C H 0.482636 1.025404 0.479218 0.080 Uiso 1 1 calc R U . . .
H02D H 0.413571 1.040713 0.535133 0.080 Uiso 1 1 calc R U . . .
O026 O 0.5258(5) 0.8483(5) 0.4020(5) 0.0385(19) Uani 1 1 d . . . . .
F027 F 0.2875(7) 0.9773(8) 0.4371(9) 0.102(4) Uani 1 1 d . . . . .
F029 F 0.2995(11) 0.9232(10) 0.6385(12) 0.137(6) Uani 1 1 d . . . . .
C02B C 0.7982(10) 0.8520(13) 0.527(2) 0.117(11) Uani 1 1 d . . . . .
H02E H 0.815702 0.861734 0.474005 0.140 Uiso 1 1 calc R U . . .
H02F H 0.822391 0.887141 0.561777 0.140 Uiso 1 1 calc R U . . .
F02C F 0.3549(6) 0.8644(11) 0.7137(8) 0.130(7) Uani 1 1 d . . . . .
C02D C 0.4353(9) 0.9232(8) 0.3454(8) 0.051(3) Uani 1 1 d . . . . .
H02G H 0.427566 0.958821 0.307210 0.061 Uiso 1 1 calc R U . . .
C02G C 0.4800(8) 0.9587(7) 0.5730(9) 0.046(3) Uani 1 1 d . . . . .
H02H H 0.454529 0.920473 0.543635 0.055 Uiso 1 1 calc R U . . .
H02I H 0.458823 0.959774 0.625743 0.055 Uiso 1 1 calc R U . . .
C02H C 0.2996(8) 0.9353(7) 0.3773(9) 0.050(3) Uani 1 1 d . . . . .
C02N C 0.5400(12) 0.7935(11) 0.8699(9) 0.074(6) Uani 1 1 d . . . . .
H02J H 0.514114 0.792211 0.920360 0.088 Uiso 1 1 calc R U . . .
H02K H 0.586492 0.765223 0.874473 0.088 Uiso 1 1 calc R U . . .
C02P C 0.5623(5) 0.5433(6) 0.5827(6) 0.0253(18) Uani 1 1 d . . . . .
H02P H 0.559631 0.493881 0.604207 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4211(6) 0.5783(7) 0.6564(6) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.447347 0.615634 0.687443 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3405(6) 0.6045(9) 0.6460(7) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.310952 0.568684 0.617203 0.052 Uiso 1 1 calc R U . . .
H3B H 0.339889 0.649800 0.616670 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4240(6) 0.5098(7) 0.7042(7) 0.040(3) Uani 1 1 d . . . . .
H6A H 0.395254 0.471845 0.677785 0.048 Uiso 1 1 calc R U . . .
H6B H 0.476399 0.493536 0.708972 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3913(8) 0.5226(9) 0.7844(7) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.422001 0.558202 0.812319 0.062 Uiso 1 1 calc R U . . .
H2B H 0.391846 0.477642 0.814322 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3065(7) 0.6160(10) 0.7281(9) 0.058(4) Uani 1 1 d . . . . .
H4A H 0.333477 0.655254 0.754273 0.070 Uiso 1 1 calc R U . . .
H4B H 0.253500 0.630422 0.722975 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3111(7) 0.5499(10) 0.7767(8) 0.058(4) Uani 1 1 d . . . . .
H5A H 0.279860 0.512112 0.753282 0.070 Uiso 1 1 calc R U . . .
H5B H 0.290970 0.560204 0.828704 0.070 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
Tb01 O005 2.265(8) . ?
Tb01 O00A 2.380(7) . ?
Tb01 O00D 2.372(8) . ?
Tb01 O00I 2.263(8) . ?
Tb01 O00J 2.399(8) . ?
Tb01 O00L 2.427(7) . ?
Tb01 O00P 2.447(7) . ?
Tb01 O026 2.415(9) . ?
P002 O005 1.512(9) . ?
P002 C00S 1.803(12) . ?
P002 C012 1.815(13) . ?
P002 C01H 1.828(11) . ?
P003 O00I 1.496(9) . ?
P003 C00U 1.821(11) . ?
P003 C02P 1.820(10) . ?
P003 C1 1.821(11) . ?
C004 H00A 0.9900 . ?
C004 H00B 0.9900 . ?
C004 C01R 1.526(14) . ?
C004 C02P 1.530(15) . ?
F006 C00W 1.341(17) . ?
C007 H00C 0.9900 . ?
C007 H00D 0.9900 . ?
C007 C01H 1.542(18) . ?
C007 C022 1.53(2) . ?
O00A C014 1.245(16) . ?
F00B C01W 1.261(17) . ?
C00C H00E 0.9900 . ?
C00C H00F 0.9900 . ?
C00C C01E 1.537(15) . ?
C00C C02P 1.552(14) . ?
O00D C01Y 1.231(15) . ?
F00E C01Q 1.33(2) . ?
F00G C01T 1.309(18) . ?
F00H C00W 1.326(19) . ?
O00J C01P 1.257(15) . ?
C00K H00G 0.9900 . ?
C00K H00H 0.9900 . ?
C00K C01E 1.512(17) . ?
C00K C01R 1.513(16) . ?
O00L C01D 1.228(15) . ?
C00M F01C 1.298(18) . ?
C00M F01V 1.331(16) . ?
C00M F01X 1.297(17) . ?
C00M C023 1.536(17) . ?
F00N C00W 1.31(2) . ?
C00O H00I 0.9900 . ?
C00O H00J 0.9900 . ?
C00O C012 1.544(16) . ?
C00O C01Z 1.52(2) . ?
O00P C023 1.235(13) . ?
F00R C01T 1.30(2) . ?
C00S H00S 1.0000 . ?
C00S C01J 1.519(18) . ?
C00S C02G 1.563(19) . ?
C00T H00K 0.9900 . ?
C00T H00L 0.9900 . ?
C00T C01K 1.530(16) . ?
C00T C01U 1.502(19) . ?
C00U H00U 1.0000 . ?
C00U C00X 1.541(15) . ?
C00U C01K 1.540(17) . ?
F00V C01Q 1.308(19) . ?
C00W C01O 1.543(19) . ?
C00X H00M 0.9900 . ?
C00X H00N 0.9900 . ?
C00X C01M 1.546(15) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.374(19) . ?
C00Y C023 1.410(17) . ?
C00Z H00O 0.9900 . ?
C00Z H00P 0.9900 . ?
C00Z C012 1.527(18) . ?
C00Z C01G 1.54(2) . ?
F011 C01T 1.29(2) . ?
C012 H012 1.0000 . ?
C014 C01T 1.543(17) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C01L 1.50(3) . ?
C015 C024 1.49(2) . ?
C017 H017 0.9500 . ?
C017 C01D 1.390(19) . ?
C017 C01P 1.385(17) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01H 1.50(2) . ?
C018 C02B 1.51(2) . ?
F01A C01Q 1.28(2) . ?
C01D C01Q 1.539(18) . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
F01F C02H 1.295(17) . ?
C01G H01G 0.9900 . ?
C01G H01H 0.9900 . ?
C01G C02N 1.53(3) . ?
C01H H01I 1.0000 . ?
C01J H01J 0.9900 . ?
C01J H01K 0.9900 . ?
C01J C01L 1.54(2) . ?
C01K H01L 0.9900 . ?
C01K H01M 0.9900 . ?
C01L H01N 0.9900 . ?
C01L H01O 0.9900 . ?
C01M H01P 0.9900 . ?
C01M H01Q 0.9900 . ?
C01M C01U 1.48(2) . ?
C01O O026 1.240(16) . ?
C01O C02D 1.38(2) . ?
C01P C01W 1.539(18) . ?
C01R H01R 0.9900 . ?
C01R H01S 0.9900 . ?
C01S H01T 0.9900 . ?
C01S H01U 0.9900 . ?
C01S C022 1.51(3) . ?
C01S C02B 1.49(3) . ?
C01U H01V 0.9900 . ?
C01U H01W 0.9900 . ?
C01W F029 1.43(3) . ?
C01W F02C 1.218(18) . ?
C01Y C02D 1.39(2) . ?
C01Y C02H 1.533(18) . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C01Z C02N 1.50(3) . ?
F021 C02H 1.323(18) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C024 H02C 0.9900 . ?
C024 H02D 0.9900 . ?
C024 C02G 1.51(2) . ?
F027 C02H 1.319(19) . ?
C02B H02E 0.9900 . ?
C02B H02F 0.9900 . ?
C02D H02G 0.9500 . ?
C02G H02H 0.9900 . ?
C02G H02I 0.9900 . ?
C02N H02J 0.9900 . ?
C02N H02K 0.9900 . ?
C02P H02P 1.0000 . ?
C1 H1 1.0000 . ?
C1 C3 1.536(16) . ?
C1 C6 1.530(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.564(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C2 1.528(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.53(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.50(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
O005 Tb01 O00A 144.4(3) . . ?
O005 Tb01 O00D 111.6(3) . . ?
O005 Tb01 O00J 74.3(3) . . ?
O005 Tb01 O00L 142.6(3) . . ?
O005 Tb01 O00P 76.5(3) . . ?
O005 Tb01 O026 76.8(3) . . ?
O00A Tb01 O00J 140.1(3) . . ?
O00A Tb01 O00L 72.8(3) . . ?
O00A Tb01 O00P 71.9(3) . . ?
O00A Tb01 O026 76.9(3) . . ?
O00D Tb01 O00A 80.6(3) . . ?
O00D Tb01 O00J 72.3(3) . . ?
O00D Tb01 O00L 70.1(3) . . ?
O00D Tb01 O00P 134.1(3) . . ?
O00D Tb01 O026 69.3(3) . . ?
O00I Tb01 O005 88.9(3) . . ?
O00I Tb01 O00A 99.2(3) . . ?
O00I Tb01 O00D 145.2(3) . . ?
O00I Tb01 O00J 87.7(3) . . ?
O00I Tb01 O00L 76.6(3) . . ?
O00I Tb01 O00P 76.5(3) . . ?
O00I Tb01 O026 145.0(3) . . ?
O00J Tb01 O00L 70.8(3) . . ?
O00J Tb01 O00P 147.0(3) . . ?
O00J Tb01 O026 117.7(3) . . ?
O00L Tb01 O00P 130.8(3) . . ?
O026 Tb01 O00L 132.3(3) . . ?
O026 Tb01 O00P 69.2(3) . . ?
O005 P002 C00S 110.6(6) . . ?
O005 P002 C012 109.0(5) . . ?
O005 P002 C01H 110.6(5) . . ?
C00S P002 C012 109.9(6) . . ?
C00S P002 C01H 105.6(6) . . ?
C012 P002 C01H 111.0(6) . . ?
O00I P003 C00U 110.7(5) . . ?
O00I P003 C02P 110.9(4) . . ?
O00I P003 C1 108.3(5) . . ?
C00U P003 C1 110.2(5) . . ?
C02P P003 C00U 110.8(5) . . ?
C02P P003 C1 105.9(5) . . ?
H00A C004 H00B 108.0 . . ?
C01R C004 H00A 109.4 . . ?
C01R C004 H00B 109.4 . . ?
C01R C004 C02P 111.1(9) . . ?
C02P C004 H00A 109.4 . . ?
C02P C004 H00B 109.4 . . ?
P002 O005 Tb01 155.9(5) . . ?
H00C C007 H00D 108.1 . . ?
C01H C007 H00C 109.5 . . ?
C01H C007 H00D 109.5 . . ?
C022 C007 H00C 109.5 . . ?
C022 C007 H00D 109.5 . . ?
C022 C007 C01H 110.8(13) . . ?
C014 O00A Tb01 134.3(8) . . ?
H00E C00C H00F 108.1 . . ?
C01E C00C H00E 109.6 . . ?
C01E C00C H00F 109.6 . . ?
C01E C00C C02P 110.1(9) . . ?
C02P C00C H00E 109.6 . . ?
C02P C00C H00F 109.6 . . ?
C01Y O00D Tb01 138.4(8) . . ?
P003 O00I Tb01 173.5(4) . . ?
C01P O00J Tb01 132.6(7) . . ?
H00G C00K H00H 108.1 . . ?
C01E C00K H00G 109.5 . . ?
C01E C00K H00H 109.5 . . ?
C01E C00K C01R 110.6(9) . . ?
C01R C00K H00G 109.5 . . ?
C01R C00K H00H 109.5 . . ?
C01D O00L Tb01 131.3(8) . . ?
F01C C00M F01V 107.7(15) . . ?
F01C C00M C023 110.4(12) . . ?
F01V C00M C023 110.7(10) . . ?
F01X C00M F01C 107.6(14) . . ?
F01X C00M F01V 107.3(13) . . ?
F01X C00M C023 112.9(11) . . ?
H00I C00O H00J 108.3 . . ?
C012 C00O H00I 109.8 . . ?
C012 C00O H00J 109.8 . . ?
C01Z C00O H00I 109.8 . . ?
C01Z C00O H00J 109.8 . . ?
C01Z C00O C012 109.2(13) . . ?
C023 O00P Tb01 132.4(7) . . ?
P002 C00S H00S 105.8 . . ?
C01J C00S P002 117.1(10) . . ?
C01J C00S H00S 105.8 . . ?
C01J C00S C02G 110.0(11) . . ?
C02G C00S P002 111.4(9) . . ?
C02G C00S H00S 105.8 . . ?
H00K C00T H00L 108.0 . . ?
C01K C00T H00K 109.3 . . ?
C01K C00T H00L 109.3 . . ?
C01U C00T H00K 109.3 . . ?
C01U C00T H00L 109.3 . . ?
C01U C00T C01K 111.6(10) . . ?
P003 C00U H00U 106.8 . . ?
C00X C00U P003 110.9(7) . . ?
C00X C00U H00U 106.8 . . ?
C01K C00U P003 113.6(7) . . ?
C01K C00U H00U 106.8 . . ?
C01K C00U C00X 111.4(9) . . ?
F006 C00W C01O 112.0(13) . . ?
F00H C00W F006 106.1(13) . . ?
F00H C00W C01O 111.9(13) . . ?
F00N C00W F006 105.6(14) . . ?
F00N C00W F00H 109.1(15) . . ?
F00N C00W C01O 111.8(12) . . ?
C00U C00X H00M 109.8 . . ?
C00U C00X H00N 109.8 . . ?
C00U C00X C01M 109.3(9) . . ?
H00M C00X H00N 108.3 . . ?
C01M C00X H00M 109.8 . . ?
C01M C00X H00N 109.8 . . ?
C014 C00Y H00Y 119.1 . . ?
C014 C00Y C023 121.8(11) . . ?
C023 C00Y H00Y 119.1 . . ?
H00O C00Z H00P 107.9 . . ?
C012 C00Z H00O 109.1 . . ?
C012 C00Z H00P 109.1 . . ?
C012 C00Z C01G 112.3(12) . . ?
C01G C00Z H00O 109.1 . . ?
C01G C00Z H00P 109.1 . . ?
P002 C012 H012 106.1 . . ?
C00O C012 P002 115.3(9) . . ?
C00O C012 H012 106.1 . . ?
C00Z C012 P002 113.0(9) . . ?
C00Z C012 C00O 109.6(11) . . ?
C00Z C012 H012 106.1 . . ?
O00A C014 C00Y 128.9(11) . . ?
O00A C014 C01T 112.9(12) . . ?
C00Y C014 C01T 118.1(11) . . ?
H01A C015 H01B 107.9 . . ?
C01L C015 H01A 109.2 . . ?
C01L C015 H01B 109.2 . . ?
C024 C015 H01A 109.2 . . ?
C024 C015 H01B 109.2 . . ?
C024 C015 C01L 112.0(13) . . ?
C01D C017 H017 120.2 . . ?
C01P C017 H017 120.2 . . ?
C01P C017 C01D 119.6(11) . . ?
H01C C018 H01D 108.1 . . ?
C01H C018 H01C 109.6 . . ?
C01H C018 H01D 109.6 . . ?
C01H C018 C02B 110(2) . . ?
C02B C018 H01C 109.6 . . ?
C02B C018 H01D 109.6 . . ?
O00L C01D C017 129.7(12) . . ?
O00L C01D C01Q 114.1(12) . . ?
C017 C01D C01Q 116.2(11) . . ?
C00C C01E H01E 109.4 . . ?
C00C C01E H01F 109.4 . . ?
C00K C01E C00C 111.2(9) . . ?
C00K C01E H01E 109.4 . . ?
C00K C01E H01F 109.4 . . ?
H01E C01E H01F 108.0 . . ?
C00Z C01G H01G 109.6 . . ?
C00Z C01G H01H 109.6 . . ?
H01G C01G H01H 108.1 . . ?
C02N C01G C00Z 110.4(17) . . ?
C02N C01G H01G 109.6 . . ?
C02N C01G H01H 109.6 . . ?
P002 C01H H01I 108.4 . . ?
C007 C01H P002 110.7(9) . . ?
C007 C01H H01I 108.4 . . ?
C018 C01H P002 110.2(11) . . ?
C018 C01H C007 110.8(12) . . ?
C018 C01H H01I 108.4 . . ?
C00S C01J H01J 109.6 . . ?
C00S C01J H01K 109.6 . . ?
C00S C01J C01L 110.4(14) . . ?
H01J C01J H01K 108.1 . . ?
C01L C01J H01J 109.6 . . ?
C01L C01J H01K 109.6 . . ?
C00T C01K C00U 109.9(10) . . ?
C00T C01K H01L 109.7 . . ?
C00T C01K H01M 109.7 . . ?
C00U C01K H01L 109.7 . . ?
C00U C01K H01M 109.7 . . ?
H01L C01K H01M 108.2 . . ?
C015 C01L C01J 111.3(13) . . ?
C015 C01L H01N 109.4 . . ?
C015 C01L H01O 109.4 . . ?
C01J C01L H01N 109.4 . . ?
C01J C01L H01O 109.4 . . ?
H01N C01L H01O 108.0 . . ?
C00X C01M H01P 109.2 . . ?
C00X C01M H01Q 109.2 . . ?
H01P C01M H01Q 107.9 . . ?
C01U C01M C00X 112.1(10) . . ?
C01U C01M H01P 109.2 . . ?
C01U C01M H01Q 109.2 . . ?
O026 C01O C00W 111.6(12) . . ?
O026 C01O C02D 128.2(12) . . ?
C02D C01O C00W 120.2(13) . . ?
O00J C01P C017 129.0(11) . . ?
O00J C01P C01W 114.2(10) . . ?
C017 C01P C01W 116.7(11) . . ?
F00E C01Q C01D 109.3(13) . . ?
F00V C01Q F00E 102.6(17) . . ?
F00V C01Q C01D 114.3(12) . . ?
F01A C01Q F00E 103.6(13) . . ?
F01A C01Q F00V 112.3(17) . . ?
F01A C01Q C01D 113.6(13) . . ?
C004 C01R H01R 109.3 . . ?
C004 C01R H01S 109.3 . . ?
C00K C01R C004 111.4(9) . . ?
C00K C01R H01R 109.3 . . ?
C00K C01R H01S 109.3 . . ?
H01R C01R H01S 108.0 . . ?
H01T C01S H01U 107.9 . . ?
C022 C01S H01T 109.2 . . ?
C022 C01S H01U 109.2 . . ?
C02B C01S H01T 109.2 . . ?
C02B C01S H01U 109.2 . . ?
C02B C01S C022 111.8(19) . . ?
F00G C01T C014 112.6(13) . . ?
F00R C01T F00G 104.9(17) . . ?
F00R C01T C014 110.6(14) . . ?
F011 C01T F00G 108.4(17) . . ?
F011 C01T F00R 106.6(16) . . ?
F011 C01T C014 113.2(14) . . ?
C00T C01U H01V 109.1 . . ?
C00T C01U H01W 109.1 . . ?
C01M C01U C00T 112.6(10) . . ?
C01M C01U H01V 109.1 . . ?
C01M C01U H01W 109.1 . . ?
H01V C01U H01W 107.8 . . ?
F00B C01W C01P 116.3(12) . . ?
F00B C01W F029 95.4(15) . . ?
F029 C01W C01P 106.2(15) . . ?
F02C C01W F00B 118.9(15) . . ?
F02C C01W C01P 117.4(11) . . ?
F02C C01W F029 95.9(18) . . ?
O00D C01Y C02D 125.6(12) . . ?
O00D C01Y C02H 116.4(12) . . ?
C02D C01Y C02H 117.9(11) . . ?
C00O C01Z H01X 109.3 . . ?
C00O C01Z H01Y 109.3 . . ?
H01X C01Z H01Y 108.0 . . ?
C02N C01Z C00O 111.5(12) . . ?
C02N C01Z H01X 109.3 . . ?
C02N C01Z H01Y 109.3 . . ?
C007 C022 H02A 109.6 . . ?
C007 C022 H02B 109.6 . . ?
C01S C022 C007 110.4(16) . . ?
C01S C022 H02A 109.6 . . ?
C01S C022 H02B 109.6 . . ?
H02A C022 H02B 108.1 . . ?
O00P C023 C00M 115.7(10) . . ?
O00P C023 C00Y 127.8(11) . . ?
C00Y C023 C00M 116.5(10) . . ?
C015 C024 H02C 108.6 . . ?
C015 C024 H02D 108.6 . . ?
C015 C024 C02G 114.6(13) . . ?
H02C C024 H02D 107.6 . . ?
C02G C024 H02C 108.6 . . ?
C02G C024 H02D 108.6 . . ?
C01O O026 Tb01 134.8(8) . . ?
C018 C02B H02E 108.9 . . ?
C018 C02B H02F 108.9 . . ?
C01S C02B C018 113.4(15) . . ?
C01S C02B H02E 108.9 . . ?
C01S C02B H02F 108.9 . . ?
H02E C02B H02F 107.7 . . ?
C01O C02D C01Y 120.7(12) . . ?
C01O C02D H02G 119.6 . . ?
C01Y C02D H02G 119.6 . . ?
C00S C02G H02H 109.9 . . ?
C00S C02G H02I 109.9 . . ?
C024 C02G C00S 109.1(13) . . ?
C024 C02G H02H 109.9 . . ?
C024 C02G H02I 109.9 . . ?
H02H C02G H02I 108.3 . . ?
F01F C02H C01Y 111.5(11) . . ?
F01F C02H F021 106.8(12) . . ?
F01F C02H F027 106.6(14) . . ?
F021 C02H C01Y 113.9(13) . . ?
F027 C02H C01Y 109.2(11) . . ?
F027 C02H F021 108.5(14) . . ?
C01G C02N H02J 109.6 . . ?
C01G C02N H02K 109.6 . . ?
C01Z C02N C01G 110.5(13) . . ?
C01Z C02N H02J 109.6 . . ?
C01Z C02N H02K 109.6 . . ?
H02J C02N H02K 108.1 . . ?
P003 C02P H02P 109.4 . . ?
C004 C02P P003 108.5(7) . . ?
C004 C02P C00C 110.1(8) . . ?
C004 C02P H02P 109.4 . . ?
C00C C02P P003 110.1(7) . . ?
C00C C02P H02P 109.4 . . ?
P003 C1 H1 106.3 . . ?
C3 C1 P003 109.9(7) . . ?
C3 C1 H1 106.3 . . ?
C6 C1 P003 116.1(8) . . ?
C6 C1 H1 106.3 . . ?
C6 C1 C3 111.3(9) . . ?
C1 C3 H3A 110.2 . . ?
C1 C3 H3B 110.2 . . ?
C1 C3 C4 107.7(10) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C2 C6 C1 110.4(11) . . ?
C2 C6 H6A 109.6 . . ?
C2 C6 H6B 109.6 . . ?
C6 C2 H2A 109.8 . . ?
C6 C2 H2B 109.8 . . ?
C6 C2 C5 109.4(11) . . ?
H2A C2 H2B 108.2 . . ?
C5 C2 H2A 109.8 . . ?
C5 C2 H2B 109.8 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.0(13) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C2 C5 H5A 109.2 . . ?
C2 C5 H5B 109.2 . . ?
C4 C5 C2 112.1(11) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?

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
Tb01 O00A C014 C00Y 8(2) . . . . ?
Tb01 O00A C014 C01T -172.1(11) . . . . ?
Tb01 O00D C01Y C02D -14(2) . . . . ?
Tb01 O00D C01Y C02H 170.0(9) . . . . ?
Tb01 O00J C01P C017 16(2) . . . . ?
Tb01 O00J C01P C01W -160.7(11) . . . . ?
Tb01 O00L C01D C017 -23(2) . . . . ?
Tb01 O00L C01D C01Q 159.9(9) . . . . ?
Tb01 O00P C023 C00M 163.1(8) . . . . ?
Tb01 O00P C023 C00Y -14.7(19) . . . . ?
P002 C00S C01J C01L 173.5(12) . . . . ?
P002 C00S C02G C024 -172.4(11) . . . . ?
P003 C00U C00X C01M -177.0(8) . . . . ?
P003 C00U C01K C00T 177.9(8) . . . . ?
P003 C1 C3 C4 -172.3(10) . . . . ?
P003 C1 C6 C2 172.8(8) . . . . ?
O005 P002 C00S C01J -174.0(10) . . . . ?
O005 P002 C00S C02G 58.1(10) . . . . ?
O005 P002 C012 C00O 157.9(9) . . . . ?
O005 P002 C012 C00Z 30.7(10) . . . . ?
O005 P002 C01H C007 -56.0(12) . . . . ?
O005 P002 C01H C018 66.9(11) . . . . ?
F006 C00W C01O O026 178.3(13) . . . . ?
F006 C00W C01O C02D -2.9(19) . . . . ?
O00A C014 C01T F00G 169.8(17) . . . . ?
O00A C014 C01T F00R -73.1(18) . . . . ?
O00A C014 C01T F011 46(2) . . . . ?
O00D C01Y C02D C01O -4(2) . . . . ?
O00D C01Y C02H F01F -43.6(18) . . . . ?
O00D C01Y C02H F021 -164.6(13) . . . . ?
O00D C01Y C02H F027 73.9(17) . . . . ?
F00H C00W C01O O026 59.4(18) . . . . ?
F00H C00W C01O C02D -121.9(16) . . . . ?
O00I P003 C00U C00X 29.7(9) . . . . ?
O00I P003 C00U C01K 156.1(8) . . . . ?
O00I P003 C02P C004 60.7(8) . . . . ?
O00I P003 C02P C00C -59.8(8) . . . . ?
O00I P003 C1 C3 61.4(9) . . . . ?
O00I P003 C1 C6 -171.1(7) . . . . ?
O00J C01P C01W F00B -165.7(17) . . . . ?
O00J C01P C01W F029 89.7(16) . . . . ?
O00J C01P C01W F02C -16(3) . . . . ?
O00L C01D C01Q F00E -62.6(16) . . . . ?
O00L C01D C01Q F00V -176.9(18) . . . . ?
O00L C01D C01Q F01A 52.6(18) . . . . ?
F00N C00W C01O O026 -63.4(16) . . . . ?
F00N C00W C01O C02D 115.4(16) . . . . ?
C00O C01Z C02N C01G -60(2) . . . . ?
C00S P002 O005 Tb01 -26.2(14) . . . . ?
C00S P002 C012 C00O -80.7(10) . . . . ?
C00S P002 C012 C00Z 152.2(9) . . . . ?
C00S P002 C01H C007 -175.7(10) . . . . ?
C00S P002 C01H C018 -52.8(11) . . . . ?
C00S C01J C01L C015 57(2) . . . . ?
C00U P003 C02P C004 -176.0(7) . . . . ?
C00U P003 C02P C00C 63.5(9) . . . . ?
C00U P003 C1 C3 -59.7(10) . . . . ?
C00U P003 C1 C6 67.7(9) . . . . ?
C00U C00X C01M C01U -55.1(13) . . . . ?
C00W C01O O026 Tb01 -171.4(9) . . . . ?
C00W C01O C02D C01Y -173.5(14) . . . . ?
C00X C00U C01K C00T -56.0(12) . . . . ?
C00X C01M C01U C00T 56.1(14) . . . . ?
C00Y C014 C01T F00G -10(2) . . . . ?
C00Y C014 C01T F00R 106.6(16) . . . . ?
C00Y C014 C01T F011 -133.9(17) . . . . ?
C00Z C01G C02N C01Z 55.1(19) . . . . ?
C012 P002 O005 Tb01 94.8(12) . . . . ?
C012 P002 C00S C01J 65.5(12) . . . . ?
C012 P002 C00S C02G -62.3(10) . . . . ?
C012 P002 C01H C007 65.2(11) . . . . ?
C012 P002 C01H C018 -171.9(10) . . . . ?
C012 C00O C01Z C02N 60.7(17) . . . . ?
C012 C00Z C01G C02N -54.2(17) . . . . ?
C014 C00Y C023 C00M -179.6(13) . . . . ?
C014 C00Y C023 O00P -2(2) . . . . ?
C015 C024 C02G C00S -54(2) . . . . ?
C017 C01D C01Q F00E 120.4(15) . . . . ?
C017 C01D C01Q F00V 6(2) . . . . ?
C017 C01D C01Q F01A -124.5(15) . . . . ?
C017 C01P C01W F00B 17(3) . . . . ?
C017 C01P C01W F029 -87.7(17) . . . . ?
C017 C01P C01W F02C 166.6(19) . . . . ?
F01C C00M C023 O00P -89.6(16) . . . . ?
F01C C00M C023 C00Y 88.4(17) . . . . ?
C01D C017 C01P O00J 4(2) . . . . ?
C01D C017 C01P C01W -179.5(15) . . . . ?
C01E C00C C02P P003 175.5(8) . . . . ?
C01E C00C C02P C004 55.9(12) . . . . ?
C01E C00K C01R C004 -57.1(13) . . . . ?
C01G C00Z C012 P002 -174.5(12) . . . . ?
C01G C00Z C012 C00O 55.4(16) . . . . ?
C01H P002 O005 Tb01 -142.9(12) . . . . ?
C01H P002 C00S C01J -54.3(12) . . . . ?
C01H P002 C00S C02G 177.9(9) . . . . ?
C01H P002 C012 C00O 35.8(11) . . . . ?
C01H P002 C012 C00Z -91.3(10) . . . . ?
C01H C007 C022 C01S -55.5(19) . . . . ?
C01H C018 C02B C01S 55(3) . . . . ?
C01J C00S C02G C024 56.1(16) . . . . ?
C01K C00T C01U C01M -56.1(15) . . . . ?
C01K C00U C00X C01M 55.4(12) . . . . ?
C01L C015 C024 C02G 54(2) . . . . ?
C01P C017 C01D O00L 0(2) . . . . ?
C01P C017 C01D C01Q 177.0(13) . . . . ?
C01R C004 C02P P003 -176.5(7) . . . . ?
C01R C004 C02P C00C -56.0(11) . . . . ?
C01R C00K C01E C00C 57.4(13) . . . . ?
C01U C00T C01K C00U 55.2(14) . . . . ?
F01V C00M C023 O00P 29.6(17) . . . . ?
F01V C00M C023 C00Y -152.4(13) . . . . ?
F01X C00M C023 O00P 149.9(13) . . . . ?
F01X C00M C023 C00Y -32.0(17) . . . . ?
C01Z C00O C012 P002 173.6(9) . . . . ?
C01Z C00O C012 C00Z -57.5(14) . . . . ?
C022 C007 C01H P002 179.6(13) . . . . ?
C022 C007 C01H C018 57.0(18) . . . . ?
C022 C01S C02B C018 -54(3) . . . . ?
C023 C00Y C014 O00A 6(2) . . . . ?
C023 C00Y C014 C01T -174.1(14) . . . . ?
C024 C015 C01L C01J -53(2) . . . . ?
O026 C01O C02D C01Y 5(2) . . . . ?
C02B C018 C01H P002 -178.3(14) . . . . ?
C02B C018 C01H C007 -55.4(19) . . . . ?
C02B C01S C022 C007 54(2) . . . . ?
C02D C01O O026 Tb01 10(2) . . . . ?
C02D C01Y C02H F01F 140.0(14) . . . . ?
C02D C01Y C02H F021 19.0(19) . . . . ?
C02D C01Y C02H F027 -102.5(17) . . . . ?
C02G C00S C01J C01L -58.0(17) . . . . ?
C02H C01Y C02D C01O 172.4(13) . . . . ?
C02P P003 C00U C00X -93.7(8) . . . . ?
C02P P003 C00U C01K 32.7(9) . . . . ?
C02P P003 C1 C3 -179.6(9) . . . . ?
C02P P003 C1 C6 -52.2(9) . . . . ?
C02P C004 C01R C00K 56.9(13) . . . . ?
C02P C00C C01E C00K -57.0(12) . . . . ?
C1 P003 C00U C00X 149.4(8) . . . . ?
C1 P003 C00U C01K -84.2(9) . . . . ?
C1 P003 C02P C004 -56.5(8) . . . . ?
C1 P003 C02P C00C -177.0(7) . . . . ?
C1 C3 C4 C5 -55.8(15) . . . . ?
C1 C6 C2 C5 57.5(14) . . . . ?
C3 C1 C6 C2 -60.5(12) . . . . ?
C3 C4 C5 C2 56.5(15) . . . . ?
C6 C1 C3 C4 57.7(15) . . . . ?
C6 C2 C5 C4 -56.3(16) . . . . ?

_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 2.279
_oxdiff_exptl_absorpt_empirical_full_min 0.526

# start Validation Reply Form
_vrf_PLAT973_ing_231103_tb-hfa-tcpo 
;
PROBLEM: Check Calcd Positive Resid. Density on Tb01 5.46 eA-3
RESPONSE: Terbium is a heavy element, This alert is common for terbium complexes.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ing_231103_gd-hfa-tppo
_database_code_depnum_ccdc_archive 'CCDC 2324192'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido University
Japan
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 F18 Gd O8 P2'
_chemical_formula_sum            'C51 H33 F18 Gd O8 P2'
_chemical_formula_weight         1334.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F P 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0506(4)
_cell_length_b                   15.4096(3)
_cell_length_c                   20.5780(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.800(2)
_cell_angle_gamma                90
_cell_volume                     5394.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19820
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.3850
_cell_measurement_theta_min      1.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
22 -8 3 0.0883
-23 6 -3 0.1117
6 21 -5 0.0867
3 -4 -28 0.0252
-6 -21 5 0.0163
24 -1 -7 0.0918
-8 -12 22 0.0018

_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
22.1254 -7.7983 3.1336 0.0379 0.0140 0.9992
-22.8466 5.9966 -2.7258 0.0458 0.0166 -0.9988
6.2836 20.7022 -4.7951 -0.9361 -0.3418 -0.0834
2.6255 -3.9139 -28.4735 -0.3430 0.9394 0.0001
-5.6546 -20.8379 4.8633 0.9336 0.3409 0.1104
23.6561 -0.9546 -7.0256 -0.4005 0.1613 0.9020
-7.8309 -12.3880 22.4461 0.9276 -0.3737 0.0004

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_min         1.503
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -27.00   0.50   11.73    --    5.00  46.00 -90.00  114
  2  ω     43.00  68.00   0.50   11.73    --    5.00  46.00 -90.00   50
  3  ω    -82.00  75.00   0.50   11.73    --   -6.40   0.00 150.00  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137108000
_diffrn_orient_matrix_UB_12      -0.0373680000
_diffrn_orient_matrix_UB_13      0.0159169000
_diffrn_orient_matrix_UB_21      -0.0030503000
_diffrn_orient_matrix_UB_22      -0.0225709000
_diffrn_orient_matrix_UB_23      -0.0301692000
_diffrn_orient_matrix_UB_31      0.0392083000
_diffrn_orient_matrix_UB_32      -0.0146272000
_diffrn_orient_matrix_UB_33      0.0056219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11545
_reflns_number_total             13320
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.302
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+6.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00Y(H00Y), C00Z(H00Z), C012(H012), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C023(H023), C024(H024), C025(H025)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.23370(2) 0.22710(2) 0.51122(2) 0.01710(4) Uani 1 1 d . . . . .
P002 P 0.17570(3) 0.42739(4) 0.59315(3) 0.01859(12) Uani 1 1 d . . . . .
P003 P 0.36228(3) 0.12220(4) 0.39767(3) 0.01939(12) Uani 1 1 d . . . . .
O004 O 0.12341(10) 0.22329(11) 0.43527(9) 0.0257(4) Uani 1 1 d . . . . .
O005 O 0.29831(10) 0.16363(12) 0.60419(9) 0.0272(4) Uani 1 1 d . . . . .
O006 O 0.25857(10) 0.32092(11) 0.42118(8) 0.0241(4) Uani 1 1 d . . . . .
O007 O 0.33036(10) 0.16113(11) 0.45697(9) 0.0249(4) Uani 1 1 d . . . . .
O008 O 0.34777(10) 0.31520(11) 0.54559(9) 0.0248(4) Uani 1 1 d . . . . .
O009 O 0.13132(10) 0.19542(11) 0.58270(9) 0.0270(4) Uani 1 1 d . . . . .
O00A O 0.19685(10) 0.07706(11) 0.49826(9) 0.0277(4) Uani 1 1 d . . . . .
O00B O 0.18801(10) 0.35872(11) 0.54368(9) 0.0245(4) Uani 1 1 d . . . . .
F00C F 0.01186(11) 0.14404(13) 0.36050(11) 0.0551(5) Uani 1 1 d . . . . .
F00D F 0.42383(11) 0.46135(12) 0.58794(14) 0.0647(7) Uani 1 1 d . . . . .
F00E F -0.03233(12) 0.26845(17) 0.38093(15) 0.0769(8) Uani 1 1 d . . . . .
F00F F 0.28381(15) 0.47818(12) 0.36464(10) 0.0594(6) Uani 1 1 d . . . . .
F00G F 0.09464(14) -0.11495(13) 0.51471(14) 0.0714(7) Uani 1 1 d . . . . .
F00H F -0.00571(14) 0.07629(15) 0.66335(13) 0.0691(7) Uani 1 1 d . . . . .
F00I F 0.33120(15) 0.37666(14) 0.31179(13) 0.0728(8) Uani 1 1 d . . . . .
F00J F 0.50464(15) 0.38028(16) 0.54417(14) 0.0811(9) Uani 1 1 d . . . . .
F00K F 0.01379(14) 0.2410(2) 0.28849(12) 0.0797(8) Uani 1 1 d . . . . .
F00L F 0.36864(19) 0.02876(15) 0.66553(14) 0.0868(9) Uani 1 1 d . . . . .
F00M F 0.32868(17) 0.10970(19) 0.73625(13) 0.0893(10) Uani 1 1 d . . . . .
F00N F 0.22358(16) 0.4359(2) 0.27821(13) 0.0963(11) Uani 1 1 d . . . . .
C00O C 0.20579(13) 0.53080(15) 0.56375(12) 0.0203(5) Uani 1 1 d . . . . .
F00P F 0.21704(15) -0.10347(14) 0.52991(18) 0.0918(10) Uani 1 1 d . . . . .
C00Q C 0.25793(14) 0.53156(16) 0.51463(13) 0.0255(5) Uani 1 1 d . . . . .
H00Q H 0.276396 0.478572 0.497652 0.031 Uiso 1 1 calc R U . . .
F00R F -0.01430(17) 0.20750(17) 0.63326(17) 0.0956(11) Uani 1 1 d . . . . .
F00S F 0.44921(14) 0.1074(2) 0.71664(15) 0.0972(11) Uani 1 1 d . . . . .
C00T C 0.07366(13) 0.43232(15) 0.60890(12) 0.0203(5) Uani 1 1 d . . . . .
C00U C 0.23108(14) 0.40802(16) 0.66916(12) 0.0237(5) Uani 1 1 d . . . . .
C00V C 0.10502(15) 0.25639(17) 0.38154(13) 0.0260(5) Uani 1 1 d . . . . .
F00W F 0.07590(18) 0.1659(2) 0.70382(12) 0.0960(10) Uani 1 1 d . . . . .
F00X F 0.50565(16) 0.38835(19) 0.64558(15) 0.0979(11) Uani 1 1 d . . . . .
C00Y C 0.37943(16) -0.04920(17) 0.35816(14) 0.0306(6) Uani 1 1 d . . . . .
H00Y H 0.369982 -0.028718 0.314810 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.14736(15) 0.31508(18) 0.34615(13) 0.0294(5) Uani 1 1 d . . . . .
H00Z H 0.125586 0.336365 0.305541 0.035 Uiso 1 1 calc R U . . .
C010 C 0.37988(13) 0.00845(15) 0.40990(12) 0.0221(5) Uani 1 1 d . . . . .
C011 C 0.22161(14) 0.34273(15) 0.37011(12) 0.0235(5) Uani 1 1 d . . . . .
C012 C 0.22022(15) 0.32894(18) 0.70029(13) 0.0280(5) Uani 1 1 d . . . . .
H012 H 0.183269 0.288096 0.682045 0.034 Uiso 1 1 calc R U . . .
C013 C 0.35948(15) 0.17710(18) 0.63915(13) 0.0280(5) Uani 1 1 d . . . . .
F014 F 0.1635(3) -0.07236(16) 0.43872(14) 0.1174(14) Uani 1 1 d . . . . .
C015 C 0.25623(16) 0.68752(17) 0.51514(15) 0.0322(6) Uani 1 1 d . . . . .
H015 H 0.273450 0.741191 0.498375 0.039 Uiso 1 1 calc R U . . .
C016 C 0.46553(16) 0.25828(18) 0.40538(14) 0.0297(6) Uani 1 1 d . . . . .
H016 H 0.427541 0.285421 0.430342 0.036 Uiso 1 1 calc R U . . .
C017 C 0.28284(16) 0.61038(18) 0.49057(15) 0.0322(6) Uani 1 1 d . . . . .
H017 H 0.318440 0.611203 0.456966 0.039 Uiso 1 1 calc R U . . .
C018 C 0.29644(14) 0.13203(16) 0.32625(13) 0.0248(5) Uani 1 1 d . . . . .
C019 C 0.41087(16) 0.2462(2) 0.63792(14) 0.0322(6) Uani 1 1 d . . . . .
H019 H 0.454186 0.249754 0.669315 0.039 Uiso 1 1 calc R U . . .
C01A C 0.31575(16) 0.17851(18) 0.27198(14) 0.0310(6) Uani 1 1 d . . . . .
H01A H 0.365858 0.205289 0.271148 0.037 Uiso 1 1 calc R U . . .
C01B C 0.39950(14) 0.31111(16) 0.59069(13) 0.0248(5) Uani 1 1 d . . . . .
C01C C 0.39287(16) -0.02195(19) 0.47317(14) 0.0324(6) Uani 1 1 d . . . . .
H01C H 0.392847 0.017102 0.508892 0.039 Uiso 1 1 calc R U . . .
C01D C 0.22262(15) 0.09275(18) 0.32665(14) 0.0306(6) Uani 1 1 d . . . . .
H01D H 0.208766 0.061258 0.363889 0.037 Uiso 1 1 calc R U . . .
C01E C 0.17928(15) 0.60863(16) 0.58847(13) 0.0251(5) Uani 1 1 d . . . . .
H01E H 0.143768 0.608165 0.622142 0.030 Uiso 1 1 calc R U . . .
C01F C 0.20450(16) 0.68673(16) 0.56415(14) 0.0298(6) Uani 1 1 d . . . . .
H01F H 0.186295 0.739849 0.581105 0.036 Uiso 1 1 calc R U . . .
C01G C 0.04787(15) 0.4624(2) 0.66664(14) 0.0332(6) Uani 1 1 d . . . . .
H01G H 0.084690 0.481017 0.700443 0.040 Uiso 1 1 calc R U . . .
C01H C 0.14912(15) 0.02820(16) 0.52303(14) 0.0275(5) Uani 1 1 d . . . . .
C01I C 0.45243(13) 0.17502(16) 0.38119(12) 0.0221(5) Uani 1 1 d . . . . .
C01J C 0.26348(16) 0.3102(2) 0.75784(14) 0.0364(7) Uani 1 1 d . . . . .
H01J H 0.256189 0.256348 0.779071 0.044 Uiso 1 1 calc R U . . .
C01K C 0.16960(17) 0.0996(2) 0.27298(16) 0.0390(7) Uani 1 1 d . . . . .
H01K H 0.119778 0.071980 0.273054 0.047 Uiso 1 1 calc R U . . .
C01L C 0.39277(19) -0.13683(18) 0.36973(17) 0.0408(7) Uani 1 1 d . . . . .
H01L H 0.392638 -0.176403 0.334324 0.049 Uiso 1 1 calc R U . . .
C01M C 0.18929(18) 0.1464(2) 0.21958(16) 0.0413(7) Uani 1 1 d . . . . .
H01M H 0.152650 0.151445 0.182944 0.050 Uiso 1 1 calc R U . . .
C01N C 0.26517(17) 0.40841(18) 0.32970(14) 0.0321(6) Uani 1 1 d . . . . .
C01O C 0.09637(16) 0.04738(18) 0.56924(15) 0.0330(6) Uani 1 1 d . . . . .
H01O H 0.062362 0.003269 0.583170 0.040 Uiso 1 1 calc R U . . .
C01P C 0.58908(18) 0.2620(2) 0.35687(16) 0.0387(7) Uani 1 1 d . . . . .
H01P H 0.635857 0.292149 0.348166 0.046 Uiso 1 1 calc R U . . .
C01Q C 0.28581(18) 0.4664(2) 0.69596(15) 0.0386(7) Uani 1 1 d . . . . .
H01Q H 0.294088 0.520124 0.674781 0.046 Uiso 1 1 calc R U . . .
C01R C 0.53406(17) 0.3016(2) 0.39302(16) 0.0373(7) Uani 1 1 d . . . . .
H01R H 0.543158 0.358583 0.409455 0.045 Uiso 1 1 calc R U . . .
C01S C 0.01954(16) 0.4039(2) 0.56016(14) 0.0349(6) Uani 1 1 d . . . . .
H01S H 0.037006 0.382565 0.520297 0.042 Uiso 1 1 calc R U . . .
C01T C 0.45842(16) 0.38652(19) 0.59213(15) 0.0342(6) Uani 1 1 d . . . . .
C01U C 0.40617(17) -0.16624(19) 0.43253(18) 0.0420(8) Uani 1 1 d . . . . .
H01U H 0.415721 -0.226191 0.440387 0.050 Uiso 1 1 calc R U . . .
C01V C 0.26157(19) 0.1859(2) 0.21868(15) 0.0404(7) Uani 1 1 d . . . . .
H01V H 0.274488 0.218280 0.181596 0.048 Uiso 1 1 calc R U . . .
C01W C 0.09235(15) 0.12992(18) 0.59552(14) 0.0288(5) Uani 1 1 d . . . . .
C01X C 0.40586(18) -0.1097(2) 0.48384(17) 0.0407(7) Uani 1 1 d . . . . .
H01X H 0.414618 -0.130823 0.527092 0.049 Uiso 1 1 calc R U . . .
C01Y C 0.50858(16) 0.13501(19) 0.34546(14) 0.0325(6) Uani 1 1 d . . . . .
H01Y H 0.500154 0.077692 0.329493 0.039 Uiso 1 1 calc R U . . .
C01Z C -0.08536(16) 0.4378(2) 0.62722(16) 0.0389(7) Uani 1 1 d . . . . .
H01Z H -0.139992 0.440106 0.633628 0.047 Uiso 1 1 calc R U . . .
C020 C 0.31699(17) 0.3692(2) 0.78449(15) 0.0430(8) Uani 1 1 d . . . . .
H020 H 0.345995 0.356214 0.824318 0.052 Uiso 1 1 calc R U . . .
C021 C -0.03182(17) 0.4655(2) 0.67540(16) 0.0434(7) Uani 1 1 d . . . . .
H021 H -0.049574 0.486914 0.715146 0.052 Uiso 1 1 calc R U . . .
C022 C 0.02380(18) 0.2277(2) 0.35253(17) 0.0425(7) Uani 1 1 d . . . . .
C023 C 0.57682(17) 0.1790(2) 0.33321(16) 0.0399(7) Uani 1 1 d . . . . .
H023 H 0.615186 0.152042 0.308524 0.048 Uiso 1 1 calc R U . . .
C024 C 0.3286(2) 0.4465(3) 0.75379(18) 0.0522(9) Uani 1 1 d . . . . .
H024 H 0.366057 0.486696 0.772147 0.063 Uiso 1 1 calc R U . . .
C025 C -0.06007(16) 0.4069(2) 0.56986(16) 0.0416(7) Uani 1 1 d . . . . .
H025 H -0.097209 0.387430 0.536585 0.050 Uiso 1 1 calc R U . . .
C026 C 0.1541(2) -0.06598(19) 0.50003(19) 0.0468(8) Uani 1 1 d . . . . .
C027 C 0.37688(18) 0.1062(2) 0.69034(16) 0.0426(7) Uani 1 1 d . . . . .
C028 C 0.0356(2) 0.1451(2) 0.64906(19) 0.0476(8) 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
Gd01 O004 2.3649(18) . ?
Gd01 O005 2.3559(18) . ?
Gd01 O006 2.4097(17) . ?
Gd01 O007 2.2891(16) . ?
Gd01 O008 2.4380(16) . ?
Gd01 O009 2.4062(17) . ?
Gd01 O00A 2.4062(17) . ?
Gd01 O00B 2.2882(16) . ?
P002 O00B 1.4928(17) . ?
P002 C00O 1.792(2) . ?
P002 C00T 1.792(2) . ?
P002 C00U 1.798(3) . ?
P003 O007 1.4943(18) . ?
P003 C010 1.793(2) . ?
P003 C018 1.796(3) . ?
P003 C01I 1.791(2) . ?
O004 C00V 1.239(3) . ?
O005 C013 1.245(3) . ?
O006 C011 1.236(3) . ?
O008 C01B 1.239(3) . ?
O009 C01W 1.246(3) . ?
O00A C01H 1.243(3) . ?
F00C C022 1.317(4) . ?
F00D C01T 1.295(3) . ?
F00E C022 1.314(4) . ?
F00F C01N 1.321(3) . ?
F00G C026 1.315(4) . ?
F00H C028 1.317(4) . ?
F00I C01N 1.303(4) . ?
F00J C01T 1.307(4) . ?
F00K C022 1.334(4) . ?
F00L C027 1.301(4) . ?
F00M C027 1.294(4) . ?
F00N C01N 1.306(3) . ?
C00O C00Q 1.390(3) . ?
C00O C01E 1.390(3) . ?
F00P C026 1.333(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C017 1.389(4) . ?
F00R C028 1.311(4) . ?
F00S C027 1.314(4) . ?
C00T C01G 1.374(4) . ?
C00T C01S 1.388(4) . ?
C00U C012 1.395(4) . ?
C00U C01Q 1.385(4) . ?
C00V C00Z 1.393(4) . ?
C00V C022 1.536(4) . ?
F00W C028 1.320(5) . ?
F00X C01T 1.320(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.386(4) . ?
C00Y C01L 1.387(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.394(4) . ?
C010 C01C 1.388(4) . ?
C011 C01N 1.533(4) . ?
C012 H012 0.9500 . ?
C012 C01J 1.384(4) . ?
C013 C019 1.381(4) . ?
C013 C027 1.533(4) . ?
F014 C026 1.286(4) . ?
C015 H015 0.9500 . ?
C015 C017 1.380(4) . ?
C015 C01F 1.383(4) . ?
C016 H016 0.9500 . ?
C016 C01I 1.389(4) . ?
C016 C01R 1.384(4) . ?
C017 H017 0.9500 . ?
C018 C01A 1.385(4) . ?
C018 C01D 1.397(4) . ?
C019 H019 0.9500 . ?
C019 C01B 1.399(4) . ?
C01A H01A 0.9500 . ?
C01A C01V 1.391(4) . ?
C01B C01T 1.535(4) . ?
C01C H01C 0.9500 . ?
C01C C01X 1.386(4) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.384(4) . ?
C01E H01E 0.9500 . ?
C01E C01F 1.383(4) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C021 1.383(4) . ?
C01H C01O 1.384(4) . ?
C01H C026 1.530(4) . ?
C01I C01Y 1.389(4) . ?
C01J H01J 0.9500 . ?
C01J C020 1.376(5) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.374(5) . ?
C01L H01L 0.9500 . ?
C01L C01U 1.374(5) . ?
C01M H01M 0.9500 . ?
C01M C01V 1.376(5) . ?
C01O H01O 0.9500 . ?
C01O C01W 1.386(4) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.378(4) . ?
C01P C023 1.380(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C024 1.388(4) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C025 1.386(4) . ?
C01U H01U 0.9500 . ?
C01U C01X 1.369(5) . ?
C01V H01V 0.9500 . ?
C01W C028 1.531(4) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.384(4) . ?
C01Z H01Z 0.9500 . ?
C01Z C021 1.370(5) . ?
C01Z C025 1.369(5) . ?
C020 H020 0.9500 . ?
C020 C024 1.369(5) . ?
C021 H021 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?

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
O004 Gd01 O006 71.31(6) . . ?
O004 Gd01 O008 142.15(6) . . ?
O004 Gd01 O009 79.72(6) . . ?
O004 Gd01 O00A 73.29(6) . . ?
O005 Gd01 O004 146.60(6) . . ?
O005 Gd01 O006 140.96(6) . . ?
O005 Gd01 O008 71.01(6) . . ?
O005 Gd01 O009 74.84(6) . . ?
O005 Gd01 O00A 78.22(6) . . ?
O006 Gd01 O008 73.22(6) . . ?
O007 Gd01 O004 103.49(6) . . ?
O007 Gd01 O005 84.19(6) . . ?
O007 Gd01 O006 73.88(6) . . ?
O007 Gd01 O008 78.61(6) . . ?
O007 Gd01 O009 141.54(6) . . ?
O007 Gd01 O00A 73.17(6) . . ?
O009 Gd01 O006 139.77(6) . . ?
O009 Gd01 O008 122.20(6) . . ?
O00A Gd01 O006 123.31(6) . . ?
O00A Gd01 O008 139.88(6) . . ?
O00A Gd01 O009 71.22(6) . . ?
O00B Gd01 O004 86.77(6) . . ?
O00B Gd01 O005 106.31(6) . . ?
O00B Gd01 O006 76.90(6) . . ?
O00B Gd01 O007 143.71(6) . . ?
O00B Gd01 O008 72.68(6) . . ?
O00B Gd01 O009 74.13(6) . . ?
O00B Gd01 O00A 142.43(6) . . ?
O00B P002 C00O 110.11(11) . . ?
O00B P002 C00T 109.59(11) . . ?
O00B P002 C00U 112.72(11) . . ?
C00O P002 C00T 109.06(11) . . ?
C00O P002 C00U 107.21(12) . . ?
C00T P002 C00U 108.05(11) . . ?
O007 P003 C010 110.15(11) . . ?
O007 P003 C018 113.12(11) . . ?
O007 P003 C01I 109.61(11) . . ?
C010 P003 C018 106.68(12) . . ?
C01I P003 C010 109.45(11) . . ?
C01I P003 C018 107.72(12) . . ?
C00V O004 Gd01 136.28(17) . . ?
C013 O005 Gd01 136.80(17) . . ?
C011 O006 Gd01 135.34(16) . . ?
P003 O007 Gd01 152.81(11) . . ?
C01B O008 Gd01 134.72(17) . . ?
C01W O009 Gd01 135.43(17) . . ?
C01H O00A Gd01 135.25(17) . . ?
P002 O00B Gd01 153.30(11) . . ?
C00Q C00O P002 117.68(18) . . ?
C00Q C00O C01E 119.9(2) . . ?
C01E C00O P002 122.44(19) . . ?
C00O C00Q H00Q 120.3 . . ?
C017 C00Q C00O 119.5(2) . . ?
C017 C00Q H00Q 120.3 . . ?
C01G C00T P002 122.72(19) . . ?
C01G C00T C01S 119.7(2) . . ?
C01S C00T P002 117.58(19) . . ?
C012 C00U P002 117.8(2) . . ?
C01Q C00U P002 122.7(2) . . ?
C01Q C00U C012 119.4(2) . . ?
O004 C00V C00Z 128.7(2) . . ?
O004 C00V C022 113.4(2) . . ?
C00Z C00V C022 118.0(2) . . ?
C010 C00Y H00Y 120.0 . . ?
C010 C00Y C01L 120.0(3) . . ?
C01L C00Y H00Y 120.0 . . ?
C00V C00Z H00Z 119.9 . . ?
C00V C00Z C011 120.2(2) . . ?
C011 C00Z H00Z 119.9 . . ?
C00Y C010 P003 121.8(2) . . ?
C00Y C010 C01C 119.8(2) . . ?
C01C C010 P003 118.5(2) . . ?
O006 C011 C00Z 128.1(2) . . ?
O006 C011 C01N 113.8(2) . . ?
C00Z C011 C01N 118.1(2) . . ?
C00U C012 H012 120.1 . . ?
C01J C012 C00U 119.7(3) . . ?
C01J C012 H012 120.1 . . ?
O005 C013 C019 128.8(3) . . ?
O005 C013 C027 113.2(2) . . ?
C019 C013 C027 117.9(2) . . ?
C017 C015 H015 120.0 . . ?
C017 C015 C01F 120.0(2) . . ?
C01F C015 H015 120.0 . . ?
C01I C016 H016 120.1 . . ?
C01R C016 H016 120.1 . . ?
C01R C016 C01I 119.8(3) . . ?
C00Q C017 H017 119.8 . . ?
C015 C017 C00Q 120.5(2) . . ?
C015 C017 H017 119.8 . . ?
C01A C018 P003 122.3(2) . . ?
C01A C018 C01D 119.4(2) . . ?
C01D C018 P003 118.2(2) . . ?
C013 C019 H019 119.8 . . ?
C013 C019 C01B 120.4(2) . . ?
C01B C019 H019 119.8 . . ?
C018 C01A H01A 120.1 . . ?
C018 C01A C01V 119.8(3) . . ?
C01V C01A H01A 120.1 . . ?
O008 C01B C019 128.0(2) . . ?
O008 C01B C01T 114.1(2) . . ?
C019 C01B C01T 117.9(2) . . ?
C010 C01C H01C 120.3 . . ?
C01X C01C C010 119.5(3) . . ?
C01X C01C H01C 120.3 . . ?
C018 C01D H01D 119.9 . . ?
C01K C01D C018 120.2(3) . . ?
C01K C01D H01D 119.9 . . ?
C00O C01E H01E 119.9 . . ?
C01F C01E C00O 120.1(2) . . ?
C01F C01E H01E 119.9 . . ?
C015 C01F H01F 120.0 . . ?
C01E C01F C015 120.0(2) . . ?
C01E C01F H01F 120.0 . . ?
C00T C01G H01G 120.1 . . ?
C00T C01G C021 119.8(3) . . ?
C021 C01G H01G 120.1 . . ?
O00A C01H C01O 128.7(2) . . ?
O00A C01H C026 113.4(2) . . ?
C01O C01H C026 117.8(2) . . ?
C016 C01I P003 118.13(19) . . ?
C016 C01I C01Y 120.0(2) . . ?
C01Y C01I P003 121.9(2) . . ?
C012 C01J H01J 119.8 . . ?
C020 C01J C012 120.4(3) . . ?
C020 C01J H01J 119.8 . . ?
C01D C01K H01K 120.1 . . ?
C01M C01K C01D 119.8(3) . . ?
C01M C01K H01K 120.1 . . ?
C00Y C01L H01L 120.1 . . ?
C01U C01L C00Y 119.8(3) . . ?
C01U C01L H01L 120.1 . . ?
C01K C01M H01M 119.7 . . ?
C01K C01M C01V 120.6(3) . . ?
C01V C01M H01M 119.7 . . ?
F00F C01N C011 110.5(2) . . ?
F00I C01N F00F 106.2(3) . . ?
F00I C01N F00N 109.0(3) . . ?
F00I C01N C011 111.4(2) . . ?
F00N C01N F00F 106.0(3) . . ?
F00N C01N C011 113.4(2) . . ?
C01H C01O H01O 119.5 . . ?
C01H C01O C01W 121.0(2) . . ?
C01W C01O H01O 119.5 . . ?
C01R C01P H01P 119.7 . . ?
C01R C01P C023 120.5(3) . . ?
C023 C01P H01P 119.7 . . ?
C00U C01Q H01Q 120.0 . . ?
C00U C01Q C024 120.0(3) . . ?
C024 C01Q H01Q 120.0 . . ?
C016 C01R H01R 120.0 . . ?
C01P C01R C016 120.0(3) . . ?
C01P C01R H01R 120.0 . . ?
C00T C01S H01S 120.1 . . ?
C025 C01S C00T 119.8(3) . . ?
C025 C01S H01S 120.1 . . ?
F00D C01T F00J 108.1(3) . . ?
F00D C01T F00X 106.6(3) . . ?
F00D C01T C01B 112.2(2) . . ?
F00J C01T F00X 105.4(3) . . ?
F00J C01T C01B 110.9(2) . . ?
F00X C01T C01B 113.2(3) . . ?
C01L C01U H01U 119.8 . . ?
C01X C01U C01L 120.4(3) . . ?
C01X C01U H01U 119.8 . . ?
C01A C01V H01V 119.9 . . ?
C01M C01V C01A 120.1(3) . . ?
C01M C01V H01V 119.9 . . ?
O009 C01W C01O 128.3(2) . . ?
O009 C01W C028 113.6(2) . . ?
C01O C01W C028 118.1(2) . . ?
C01C C01X H01X 119.8 . . ?
C01U C01X C01C 120.5(3) . . ?
C01U C01X H01X 119.8 . . ?
C01I C01Y H01Y 120.1 . . ?
C023 C01Y C01I 119.7(3) . . ?
C023 C01Y H01Y 120.1 . . ?
C021 C01Z H01Z 120.0 . . ?
C025 C01Z H01Z 120.0 . . ?
C025 C01Z C021 119.9(3) . . ?
C01J C020 H020 119.9 . . ?
C024 C020 C01J 120.2(3) . . ?
C024 C020 H020 119.9 . . ?
C01G C021 H021 119.7 . . ?
C01Z C021 C01G 120.5(3) . . ?
C01Z C021 H021 119.7 . . ?
F00C C022 F00K 105.3(3) . . ?
F00C C022 C00V 112.1(2) . . ?
F00E C022 F00C 106.8(3) . . ?
F00E C022 F00K 108.4(3) . . ?
F00E C022 C00V 110.7(3) . . ?
F00K C022 C00V 113.1(3) . . ?
C01P C023 C01Y 120.0(3) . . ?
C01P C023 H023 120.0 . . ?
C01Y C023 H023 120.0 . . ?
C01Q C024 H024 119.9 . . ?
C020 C024 C01Q 120.3(3) . . ?
C020 C024 H024 119.9 . . ?
C01S C025 H025 119.9 . . ?
C01Z C025 C01S 120.2(3) . . ?
C01Z C025 H025 119.9 . . ?
F00G C026 F00P 104.8(3) . . ?
F00G C026 C01H 114.5(3) . . ?
F00P C026 C01H 109.1(3) . . ?
F014 C026 F00G 109.2(3) . . ?
F014 C026 F00P 105.7(3) . . ?
F014 C026 C01H 112.9(3) . . ?
F00L C027 F00S 104.4(3) . . ?
F00L C027 C013 111.9(3) . . ?
F00M C027 F00L 105.5(3) . . ?
F00M C027 F00S 108.8(3) . . ?
F00M C027 C013 111.6(3) . . ?
F00S C027 C013 113.9(3) . . ?
F00H C028 F00W 105.1(3) . . ?
F00H C028 C01W 114.2(3) . . ?
F00R C028 F00H 107.3(3) . . ?
F00R C028 F00W 109.0(3) . . ?
F00R C028 C01W 111.4(3) . . ?
F00W C028 C01W 109.5(3) . . ?

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
Gd01 O004 C00V C00Z -2.7(4) . . . . ?
Gd01 O004 C00V C022 178.13(18) . . . . ?
Gd01 O005 C013 C019 7.6(5) . . . . ?
Gd01 O005 C013 C027 -173.39(19) . . . . ?
Gd01 O006 C011 C00Z -1.8(4) . . . . ?
Gd01 O006 C011 C01N 178.23(16) . . . . ?
Gd01 O008 C01B C019 3.7(4) . . . . ?
Gd01 O008 C01B C01T -178.07(16) . . . . ?
Gd01 O009 C01W C01O -0.7(5) . . . . ?
Gd01 O009 C01W C028 177.1(2) . . . . ?
Gd01 O00A C01H C01O 1.5(5) . . . . ?
Gd01 O00A C01H C026 -175.5(2) . . . . ?
P002 C00O C00Q C017 -179.9(2) . . . . ?
P002 C00O C01E C01F 179.8(2) . . . . ?
P002 C00T C01G C021 179.2(2) . . . . ?
P002 C00T C01S C025 -179.6(2) . . . . ?
P002 C00U C012 C01J 178.0(2) . . . . ?
P002 C00U C01Q C024 -177.9(3) . . . . ?
P003 C010 C01C C01X 179.4(2) . . . . ?
P003 C018 C01A C01V -178.3(2) . . . . ?
P003 C018 C01D C01K 179.2(2) . . . . ?
P003 C01I C01Y C023 179.1(2) . . . . ?
O004 C00V C00Z C011 1.3(4) . . . . ?
O004 C00V C022 F00C -42.1(4) . . . . ?
O004 C00V C022 F00E 77.1(3) . . . . ?
O004 C00V C022 F00K -160.9(3) . . . . ?
O005 C013 C019 C01B -3.4(5) . . . . ?
O005 C013 C027 F00L 46.1(4) . . . . ?
O005 C013 C027 F00M -72.0(4) . . . . ?
O005 C013 C027 F00S 164.3(3) . . . . ?
O006 C011 C01N F00F -56.5(3) . . . . ?
O006 C011 C01N F00I 61.3(3) . . . . ?
O006 C011 C01N F00N -175.4(3) . . . . ?
O007 P003 C010 C00Y 154.3(2) . . . . ?
O007 P003 C010 C01C -24.6(2) . . . . ?
O007 P003 C018 C01A 117.6(2) . . . . ?
O007 P003 C018 C01D -60.9(2) . . . . ?
O007 P003 C01I C016 -23.3(2) . . . . ?
O007 P003 C01I C01Y 156.6(2) . . . . ?
O008 C01B C01T F00D 49.6(3) . . . . ?
O008 C01B C01T F00J -71.4(3) . . . . ?
O008 C01B C01T F00X 170.4(3) . . . . ?
O009 C01W C028 F00H -179.7(3) . . . . ?
O009 C01W C028 F00R 58.5(4) . . . . ?
O009 C01W C028 F00W -62.1(4) . . . . ?
O00A C01H C01O C01W -1.3(5) . . . . ?
O00A C01H C026 F00G -166.8(3) . . . . ?
O00A C01H C026 F00P 76.2(4) . . . . ?
O00A C01H C026 F014 -41.0(4) . . . . ?
O00B P002 C00O C00Q -21.2(2) . . . . ?
O00B P002 C00O C01E 159.2(2) . . . . ?
O00B P002 C00T C01G 154.4(2) . . . . ?
O00B P002 C00T C01S -25.4(2) . . . . ?
O00B P002 C00U C012 -55.9(2) . . . . ?
O00B P002 C00U C01Q 121.2(2) . . . . ?
C00O P002 O00B Gd01 130.1(2) . . . . ?
C00O P002 C00T C01G -85.0(2) . . . . ?
C00O P002 C00T C01S 95.2(2) . . . . ?
C00O P002 C00U C012 -177.22(19) . . . . ?
C00O P002 C00U C01Q -0.1(3) . . . . ?
C00O C00Q C017 C015 0.1(4) . . . . ?
C00O C01E C01F C015 0.0(4) . . . . ?
C00Q C00O C01E C01F 0.2(4) . . . . ?
C00T P002 O00B Gd01 -109.9(2) . . . . ?
C00T P002 C00O C00Q -141.48(19) . . . . ?
C00T P002 C00O C01E 38.9(2) . . . . ?
C00T P002 C00U C012 65.4(2) . . . . ?
C00T P002 C00U C01Q -117.5(2) . . . . ?
C00T C01G C021 C01Z 0.7(5) . . . . ?
C00T C01S C025 C01Z 0.1(5) . . . . ?
C00U P002 O00B Gd01 10.5(3) . . . . ?
C00U P002 C00O C00Q 101.8(2) . . . . ?
C00U P002 C00O C01E -77.9(2) . . . . ?
C00U P002 C00T C01G 31.2(3) . . . . ?
C00U P002 C00T C01S -148.5(2) . . . . ?
C00U C012 C01J C020 0.1(4) . . . . ?
C00U C01Q C024 C020 0.1(5) . . . . ?
C00V C00Z C011 O006 0.9(4) . . . . ?
C00V C00Z C011 C01N -179.1(2) . . . . ?
C00Y C010 C01C C01X 0.5(4) . . . . ?
C00Y C01L C01U C01X 0.5(5) . . . . ?
C00Z C00V C022 F00C 138.6(3) . . . . ?
C00Z C00V C022 F00E -102.2(3) . . . . ?
C00Z C00V C022 F00K 19.8(4) . . . . ?
C00Z C011 C01N F00F 123.5(3) . . . . ?
C00Z C011 C01N F00I -118.7(3) . . . . ?
C00Z C011 C01N F00N 4.6(4) . . . . ?
C010 P003 O007 Gd01 -114.6(2) . . . . ?
C010 P003 C018 C01A -121.2(2) . . . . ?
C010 P003 C018 C01D 60.3(2) . . . . ?
C010 P003 C01I C016 -144.2(2) . . . . ?
C010 P003 C01I C01Y 35.7(3) . . . . ?
C010 C00Y C01L C01U 0.2(4) . . . . ?
C010 C01C C01X C01U 0.2(4) . . . . ?
C012 C00U C01Q C024 -0.8(4) . . . . ?
C012 C01J C020 C024 -0.8(5) . . . . ?
C013 C019 C01B O008 -2.1(4) . . . . ?
C013 C019 C01B C01T 179.7(2) . . . . ?
C016 C01I C01Y C023 -1.1(4) . . . . ?
C017 C015 C01F C01E -0.1(4) . . . . ?
C018 P003 O007 Gd01 4.7(3) . . . . ?
C018 P003 C010 C00Y 31.2(2) . . . . ?
C018 P003 C010 C01C -147.7(2) . . . . ?
C018 P003 C01I C016 100.2(2) . . . . ?
C018 P003 C01I C01Y -79.9(2) . . . . ?
C018 C01A C01V C01M -0.7(4) . . . . ?
C018 C01D C01K C01M -1.1(4) . . . . ?
C019 C013 C027 F00L -134.8(3) . . . . ?
C019 C013 C027 F00M 107.2(3) . . . . ?
C019 C013 C027 F00S -16.6(4) . . . . ?
C019 C01B C01T F00D -132.0(3) . . . . ?
C019 C01B C01T F00J 107.1(3) . . . . ?
C019 C01B C01T F00X -11.2(4) . . . . ?
C01A C018 C01D C01K 0.6(4) . . . . ?
C01D C018 C01A C01V 0.2(4) . . . . ?
C01D C01K C01M C01V 0.6(4) . . . . ?
C01E C00O C00Q C017 -0.2(4) . . . . ?
C01F C015 C017 C00Q 0.1(4) . . . . ?
C01G C00T C01S C025 0.6(4) . . . . ?
C01H C01O C01W O009 0.9(5) . . . . ?
C01H C01O C01W C028 -176.8(3) . . . . ?
C01I P003 O007 Gd01 124.9(2) . . . . ?
C01I P003 C010 C00Y -85.1(2) . . . . ?
C01I P003 C010 C01C 96.0(2) . . . . ?
C01I P003 C018 C01A -3.7(2) . . . . ?
C01I P003 C018 C01D 177.76(19) . . . . ?
C01I C016 C01R C01P -0.1(5) . . . . ?
C01I C01Y C023 C01P 0.5(5) . . . . ?
C01J C020 C024 C01Q 0.7(5) . . . . ?
C01K C01M C01V C01A 0.3(4) . . . . ?
C01L C00Y C010 P003 -179.5(2) . . . . ?
C01L C00Y C010 C01C -0.7(4) . . . . ?
C01L C01U C01X C01C -0.7(5) . . . . ?
C01O C01H C026 F00G 15.8(5) . . . . ?
C01O C01H C026 F00P -101.3(3) . . . . ?
C01O C01H C026 F014 141.5(3) . . . . ?
C01O C01W C028 F00H -1.7(5) . . . . ?
C01O C01W C028 F00R -123.5(3) . . . . ?
C01O C01W C028 F00W 115.9(3) . . . . ?
C01Q C00U C012 C01J 0.8(4) . . . . ?
C01R C016 C01I P003 -179.2(2) . . . . ?
C01R C016 C01I C01Y 0.9(4) . . . . ?
C01R C01P C023 C01Y 0.4(5) . . . . ?
C01S C00T C01G C021 -1.0(4) . . . . ?
C021 C01Z C025 C01S -0.4(5) . . . . ?
C022 C00V C00Z C011 -179.5(3) . . . . ?
C023 C01P C01R C016 -0.5(5) . . . . ?
C025 C01Z C021 C01G 0.0(5) . . . . ?
C026 C01H C01O C01W 175.7(3) . . . . ?
C027 C013 C019 C01B 177.6(3) . . . . ?

_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.542
