# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_jxh2-3nd-2-100k
_audit_block_doi                 10.5517/ccdc.csd.cc2kmmpj
_database_code_depnum_ccdc_archive 'CCDC 2372358'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2024.141224 2025
loop_
_audit_author_name
_audit_author_address
'Ruixue Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2024-07-21 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H26 F6 N14 Nd2 O16'
_chemical_formula_sum            'C32 H26 F6 N14 Nd2 O16'
_chemical_formula_weight         1265.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0681(9)
_cell_length_b                   12.9657(4)
_cell_length_c                   14.4992(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.465(4)
_cell_angle_gamma                90.00
_cell_volume                     3998.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      29.5270
_cell_measurement_theta_min      1.4540
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  67.00   0.50    1.27    --  -11.46  48.00 -16.00  216
  2  ω    -11.00  32.00   0.50    1.27    --  -11.46 -99.00  60.00   86
  3  ω      7.00  34.00   0.50    1.27    --  -11.46 -99.00   0.00   54
  4  ω     -9.00  16.00   0.50    1.27    --  -11.46 -99.00-150.00   50
  5  ω    -83.00  -9.00   0.50    1.27    --  -11.46 -48.00-164.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332640000
_diffrn_orient_matrix_UB_12      -0.0000055000
_diffrn_orient_matrix_UB_13      0.0090157000
_diffrn_orient_matrix_UB_21      0.0025233000
_diffrn_orient_matrix_UB_22      -0.0321019000
_diffrn_orient_matrix_UB_23      0.0404148000
_diffrn_orient_matrix_UB_31      -0.0018030000
_diffrn_orient_matrix_UB_32      -0.0442777000
_diffrn_orient_matrix_UB_33      -0.0292673000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3168
_reflns_number_total             3526
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0282P)²+28.6643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8A
 0.87 with sigma of 0.01
 Nd1-H8A
 2.95239 with sigma of 0.02
 C16-H8A
 1.927037 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14), N3(H3A)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.1607(2) 0.2139(3) 0.3403(3) 0.0108(9) Uani 1 1 d . . .
C3 C 0.1330(2) 0.1225(3) 0.3026(3) 0.0131(9) Uani 1 1 d . . .
H3 H 0.1504 0.0602 0.3286 0.016 Uiso 1 1 calc R . .
C4 C 0.0785(2) 0.1225(3) 0.2249(3) 0.0144(10) Uani 1 1 d . . .
H4 H 0.0611 0.0597 0.2006 0.017 Uiso 1 1 calc R . .
C5 C 0.0504(2) 0.2120(3) 0.1838(3) 0.0141(9) Uani 1 1 d . . .
H5 H 0.0127 0.2100 0.1359 0.017 Uiso 1 1 calc R . .
C6 C 0.0801(2) 0.3079(3) 0.2163(3) 0.0110(9) Uani 1 1 d . . .
C7 C 0.0582(2) 0.4046(3) 0.1761(3) 0.0137(9) Uani 1 1 d . . .
H7 H 0.0197 0.4096 0.1303 0.016 Uiso 1 1 calc R . .
C8 C 0.0937(2) 0.4906(3) 0.2045(3) 0.0132(9) Uani 1 1 d . . .
H8 H 0.0802 0.5544 0.1775 0.016 Uiso 1 1 calc R . .
C9 C 0.1512(2) 0.4819(3) 0.2753(3) 0.0117(9) Uani 1 1 d . . .
C1 C 0.1359(2) 0.3072(3) 0.2920(3) 0.0102(9) Uani 1 1 d . . .
C10 C 0.1943(2) 0.5692(3) 0.3022(3) 0.0120(9) Uani 1 1 d . . .
H10 H 0.1822 0.6351 0.2793 0.014 Uiso 1 1 calc R . .
C11 C 0.3431(2) 0.6245(3) 0.4555(3) 0.0111(9) Uani 1 1 d . . .
C12 C 0.4291(2) 0.6997(3) 0.5500(3) 0.0135(9) Uani 1 1 d . . .
C13 C 0.4565(2) 0.6047(3) 0.5788(3) 0.0146(9) Uani 1 1 d . . .
H13 H 0.4969 0.5983 0.6190 0.017 Uiso 1 1 calc R . .
C14 C 0.4196(2) 0.5206(3) 0.5437(3) 0.0156(10) Uani 1 1 d . . .
H14 H 0.4356 0.4553 0.5624 0.019 Uiso 1 1 calc R . .
C15 C 0.4602(2) 0.7981(3) 0.5956(3) 0.0157(10) Uani 1 1 d . . .
C16 C 0.1948(2) 0.5577(3) 0.5340(3) 0.0174(10) Uani 1 1 d D . .
H16A H 0.1552 0.5489 0.4871 0.026 Uiso 1 1 calc R . .
H16B H 0.2163 0.6162 0.5174 0.026 Uiso 1 1 calc R . .
H16C H 0.1876 0.5686 0.5958 0.026 Uiso 1 1 calc R . .
F1 F 0.45878(13) 0.87284(18) 0.5323(2) 0.0212(6) Uani 1 1 d . . .
F2 F 0.43142(14) 0.8340(2) 0.6593(2) 0.0234(6) Uani 1 1 d . . .
F3 F 0.52086(13) 0.7814(2) 0.6425(2) 0.0228(6) Uani 1 1 d . . .
N1 N 0.17103(17) 0.3937(3) 0.3211(2) 0.0098(7) Uani 1 1 d . . .
N2 N 0.24929(17) 0.5530(3) 0.3582(2) 0.0098(7) Uani 1 1 d . . .
N3 N 0.28754(17) 0.6364(2) 0.3874(3) 0.0102(8) Uani 1 1 d . . .
H3A H 0.2766 0.6962 0.3628 0.012 Uiso 1 1 calc R . .
N5 N 0.37377(18) 0.7121(3) 0.4876(3) 0.0126(8) Uani 1 1 d . . .
N4 N 0.36178(17) 0.5279(3) 0.4838(3) 0.0118(8) Uani 1 1 d . . .
N6 N 0.31674(18) 0.3510(3) 0.2395(3) 0.0136(8) Uani 1 1 d . . .
N7 N 0.38648(18) 0.2045(3) 0.4739(3) 0.0132(8) Uani 1 1 d . . .
Nd1 Nd 0.283059(11) 0.364683(16) 0.428878(16) 0.00822(9) Uani 1 1 d D . .
O1 O 0.20959(14) 0.2222(2) 0.4183(2) 0.0114(6) Uani 1 1 d . . .
O6 O 0.33511(14) 0.1920(2) 0.4074(2) 0.0118(6) Uani 1 1 d . . .
O5 O 0.39922(15) 0.2965(2) 0.5013(2) 0.0153(7) Uani 1 1 d . . .
O7 O 0.41902(16) 0.1321(2) 0.5090(2) 0.0213(8) Uani 1 1 d . . .
O2 O 0.34953(15) 0.4008(2) 0.3107(2) 0.0170(7) Uani 1 1 d . . .
O3 O 0.26515(14) 0.3123(2) 0.2489(2) 0.0137(7) Uani 1 1 d . . .
O4 O 0.33256(17) 0.3388(3) 0.1662(2) 0.0239(8) Uani 1 1 d . . .
O8 O 0.23266(15) 0.4662(2) 0.5368(2) 0.0139(7) Uani 1 1 d D . .
H8A H 0.2185(18) 0.4214(13) 0.571(2) 0.021 Uiso 1 1 d 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
C2 C3 1.377(6) . ?
C2 C1 1.432(6) . ?
C2 O1 1.343(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(6) . ?
C6 C7 1.413(6) . ?
C6 C1 1.415(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(6) . ?
C9 C10 1.464(6) . ?
C9 N1 1.336(5) . ?
C1 N1 1.365(5) . ?
C10 H10 0.9300 . ?
C10 N2 1.284(6) . ?
C11 N3 1.362(6) . ?
C11 N5 1.341(5) . ?
C11 N4 1.348(5) . ?
C12 C13 1.387(6) . ?
C12 C15 1.514(6) . ?
C12 N5 1.321(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C14 H14 0.9300 . ?
C14 N4 1.342(6) . ?
C15 F1 1.329(5) . ?
C15 F2 1.337(5) . ?
C15 F3 1.347(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 O8 1.446(5) . ?
N1 Nd1 2.576(4) . ?
N2 N3 1.368(5) . ?
N2 Nd1 2.676(3) . ?
N3 H3A 0.8600 . ?
N4 Nd1 2.719(4) . ?
N6 O2 1.268(5) . ?
N6 O3 1.285(5) . ?
N6 O4 1.214(5) . ?
N7 O6 1.287(5) . ?
N7 O5 1.266(5) . ?
N7 O7 1.208(5) . ?
Nd1 Nd1 4.1026(4) 7_556 ?
Nd1 O1 2.435(3) . ?
Nd1 O1 2.452(3) 7_556 ?
Nd1 O6 2.573(3) . ?
Nd1 O5 2.649(3) . ?
Nd1 O2 2.578(3) . ?
Nd1 O3 2.623(3) . ?
Nd1 O8 2.519(3) . ?
O1 Nd1 2.452(3) 7_556 ?
O8 H8A 0.878(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 117.4(4) . . ?
O1 C2 C3 125.1(4) . . ?
O1 C2 C1 117.4(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 124.2(4) . . ?
C7 C6 C1 117.1(4) . . ?
C1 C6 C5 118.7(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 121.8(4) . . ?
N1 C9 C8 123.0(4) . . ?
N1 C9 C10 115.2(4) . . ?
C6 C1 C2 121.7(4) . . ?
N1 C1 C2 115.5(4) . . ?
N1 C1 C6 122.7(4) . . ?
C9 C10 H10 120.7 . . ?
N2 C10 C9 118.7(4) . . ?
N2 C10 H10 120.7 . . ?
N5 C11 N3 115.4(4) . . ?
N5 C11 N4 126.6(4) . . ?
N4 C11 N3 118.0(4) . . ?
C13 C12 C15 120.4(4) . . ?
N5 C12 C13 124.3(4) . . ?
N5 C12 C15 115.2(4) . . ?
C12 C13 H13 122.4 . . ?
C14 C13 C12 115.2(4) . . ?
C14 C13 H13 122.4 . . ?
C13 C14 H14 118.3 . . ?
N4 C14 C13 123.4(4) . . ?
N4 C14 H14 118.3 . . ?
F1 C15 C12 112.9(4) . . ?
F1 C15 F2 107.1(4) . . ?
F1 C15 F3 107.6(4) . . ?
F2 C15 C12 110.5(4) . . ?
F2 C15 F3 107.3(4) . . ?
F3 C15 C12 111.1(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
C9 N1 C1 117.7(4) . . ?
C9 N1 Nd1 124.1(3) . . ?
C1 N1 Nd1 116.2(3) . . ?
C10 N2 N3 117.8(3) . . ?
C10 N2 Nd1 120.7(3) . . ?
N3 N2 Nd1 121.1(2) . . ?
C11 N3 N2 119.7(3) . . ?
C11 N3 H3A 120.1 . . ?
N2 N3 H3A 120.1 . . ?
C12 N5 C11 115.1(4) . . ?
C11 N4 Nd1 120.9(3) . . ?
C14 N4 C11 115.1(4) . . ?
C14 N4 Nd1 123.9(3) . . ?
O2 N6 O3 116.2(3) . . ?
O4 N6 O2 123.0(4) . . ?
O4 N6 O3 120.8(4) . . ?
O5 N7 O6 115.5(3) . . ?
O7 N7 O6 121.6(3) . . ?
O7 N7 O5 122.8(4) . . ?
N1 Nd1 N2 60.67(11) . . ?
N1 Nd1 N4 119.93(11) . . ?
N1 Nd1 Nd1 89.91(8) . 7_556 ?
N1 Nd1 O5 163.72(10) . . ?
N1 Nd1 O2 101.22(10) . . ?
N1 Nd1 O3 64.44(10) . . ?
N2 Nd1 N4 59.54(11) . . ?
N2 Nd1 Nd1 138.93(8) . 7_556 ?
N4 Nd1 Nd1 134.59(8) . 7_556 ?
O1 Nd1 N1 115.90(10) 7_556 . ?
O1 Nd1 N1 63.74(10) . . ?
O1 Nd1 N2 123.72(10) . . ?
O1 Nd1 N2 135.23(10) 7_556 . ?
O1 Nd1 N4 166.25(10) . . ?
O1 Nd1 N4 102.12(10) 7_556 . ?
O1 Nd1 Nd1 33.05(7) . 7_556 ?
O1 Nd1 Nd1 32.80(7) 7_556 7_556 ?
O1 Nd1 O1 65.84(12) . 7_556 ?
O1 Nd1 O6 77.60(9) 7_556 . ?
O1 Nd1 O6 69.13(10) . . ?
O1 Nd1 O5 70.40(10) 7_556 . ?
O1 Nd1 O5 109.24(9) . . ?
O1 Nd1 O2 125.68(10) . . ?
O1 Nd1 O2 140.49(10) 7_556 . ?
O1 Nd1 O3 79.63(9) . . ?
O1 Nd1 O3 137.41(9) 7_556 . ?
O1 Nd1 O8 67.21(9) 7_556 . ?
O1 Nd1 O8 92.20(10) . . ?
O6 Nd1 N1 116.17(10) . . ?
O6 Nd1 N2 146.66(10) . . ?
O6 Nd1 N4 116.21(10) . . ?
O6 Nd1 Nd1 70.13(6) . 7_556 ?
O6 Nd1 O5 48.83(9) . . ?
O6 Nd1 O2 74.10(9) . . ?
O6 Nd1 O3 66.92(9) . . ?
O5 Nd1 N2 126.68(10) . . ?
O5 Nd1 N4 70.63(10) . . ?
O5 Nd1 Nd1 89.72(7) . 7_556 ?
O2 Nd1 N2 74.31(10) . . ?
O2 Nd1 N4 67.72(10) . . ?
O2 Nd1 Nd1 143.84(7) . 7_556 ?
O2 Nd1 O5 70.25(10) . . ?
O2 Nd1 O3 49.25(10) . . ?
O3 Nd1 N2 84.40(10) . . ?
O3 Nd1 N4 114.07(10) . . ?
O3 Nd1 Nd1 109.46(6) . 7_556 ?
O3 Nd1 O5 100.44(9) . . ?
O8 Nd1 N1 77.83(11) . . ?
O8 Nd1 N2 68.73(10) . . ?
O8 Nd1 N4 76.41(10) . . ?
O8 Nd1 Nd1 77.95(6) . 7_556 ?
O8 Nd1 O6 144.59(9) . . ?
O8 Nd1 O5 117.95(10) . . ?
O8 Nd1 O2 137.88(9) . . ?
O8 Nd1 O3 141.18(10) . . ?
C2 O1 Nd1 119.1(2) . . ?
C2 O1 Nd1 124.6(2) . 7_556 ?
Nd1 O1 Nd1 114.16(12) . 7_556 ?
N7 O6 Nd1 97.6(2) . . ?
N7 O5 Nd1 94.6(2) . . ?
N6 O2 Nd1 98.4(2) . . ?
N6 O3 Nd1 95.8(2) . . ?
C16 O8 Nd1 139.4(3) . . ?
C16 O8 H8A 105.5(14) . . ?
Nd1 O8 H8A 107.1(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -0.5(7) . . . . ?
C2 C1 N1 C9 177.2(4) . . . . ?
C2 C1 N1 Nd1 12.3(4) . . . . ?
C3 C2 C1 C6 8.3(6) . . . . ?
C3 C2 C1 N1 -169.0(4) . . . . ?
C3 C2 O1 Nd1 149.3(3) . . . . ?
C3 C2 O1 Nd1 -48.3(5) . . . 7_556 ?
C3 C4 C5 C6 4.9(6) . . . . ?
C4 C5 C6 C7 175.8(4) . . . . ?
C4 C5 C6 C1 -2.5(6) . . . . ?
C5 C6 C7 C8 -172.4(4) . . . . ?
C5 C6 C1 C2 -4.1(6) . . . . ?
C5 C6 C1 N1 173.0(4) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C6 C1 N1 C9 -0.1(6) . . . . ?
C6 C1 N1 Nd1 -165.0(3) . . . . ?
C7 C6 C1 C2 177.5(4) . . . . ?
C7 C6 C1 N1 -5.4(6) . . . . ?
C7 C8 C9 C10 174.0(4) . . . . ?
C7 C8 C9 N1 -4.6(6) . . . . ?
C8 C9 C10 N2 -171.2(4) . . . . ?
C8 C9 N1 C1 5.3(6) . . . . ?
C8 C9 N1 Nd1 168.9(3) . . . . ?
C9 C10 N2 N3 -176.0(3) . . . . ?
C9 C10 N2 Nd1 -2.0(5) . . . . ?
C9 N1 Nd1 N2 6.3(3) . . . . ?
C9 N1 Nd1 N4 12.3(4) . . . . ?
C9 N1 Nd1 Nd1 156.3(3) . . . 7_556 ?
C9 N1 Nd1 O1 177.2(3) . . . . ?
C9 N1 Nd1 O1 135.6(3) . . . 7_556 ?
C9 N1 Nd1 O6 -136.0(3) . . . . ?
C9 N1 Nd1 O5 -115.0(4) . . . . ?
C9 N1 Nd1 O2 -58.3(3) . . . . ?
C9 N1 Nd1 O3 -92.0(3) . . . . ?
C9 N1 Nd1 O8 78.6(3) . . . . ?
C1 C2 C3 C4 -6.0(6) . . . . ?
C1 C2 O1 Nd1 132.5(3) . . . 7_556 ?
C1 C2 O1 Nd1 -29.9(5) . . . . ?
C1 C6 C7 C8 6.0(6) . . . . ?
C1 N1 Nd1 N2 170.2(3) . . . . ?
C1 N1 Nd1 N4 176.1(2) . . . . ?
C1 N1 Nd1 Nd1 -39.9(3) . . . 7_556 ?
C1 N1 Nd1 O1 -18.9(3) . . . . ?
C1 N1 Nd1 O1 -60.6(3) . . . 7_556 ?
C1 N1 Nd1 O6 27.8(3) . . . . ?
C1 N1 Nd1 O5 48.8(5) . . . . ?
C1 N1 Nd1 O2 105.5(3) . . . . ?
C1 N1 Nd1 O3 71.8(3) . . . . ?
C1 N1 Nd1 O8 -117.6(3) . . . . ?
C10 C9 N1 C1 -173.4(3) . . . . ?
C10 C9 N1 Nd1 -9.8(5) . . . . ?
C10 N2 N3 C11 172.2(4) . . . . ?
C10 N2 Nd1 N1 -1.8(3) . . . . ?
C10 N2 Nd1 N4 -175.9(3) . . . . ?
C10 N2 Nd1 Nd1 -51.5(4) . . . 7_556 ?
C10 N2 Nd1 O1 -11.7(4) . . . . ?
C10 N2 Nd1 O1 -100.2(3) . . . 7_556 ?
C10 N2 Nd1 O6 92.0(4) . . . . ?
C10 N2 Nd1 O5 160.8(3) . . . . ?
C10 N2 Nd1 O2 111.1(3) . . . . ?
C10 N2 Nd1 O3 61.9(3) . . . . ?
C10 N2 Nd1 O8 -89.5(3) . . . . ?
C11 N4 Nd1 N1 0.1(3) . . . . ?
C11 N4 Nd1 N2 6.1(3) . . . . ?
C11 N4 Nd1 Nd1 -124.3(3) . . . 7_556 ?
C11 N4 Nd1 O1 -129.6(3) . . . 7_556 ?
C11 N4 Nd1 O1 -101.7(5) . . . . ?
C11 N4 Nd1 O6 148.3(3) . . . . ?
C11 N4 Nd1 O5 166.4(3) . . . . ?
C11 N4 Nd1 O2 90.5(3) . . . . ?
C11 N4 Nd1 O3 73.3(3) . . . . ?
C11 N4 Nd1 O8 -67.0(3) . . . . ?
C12 C13 C14 N4 1.7(6) . . . . ?
C13 C12 C15 F1 137.6(4) . . . . ?
C13 C12 C15 F2 -102.4(5) . . . . ?
C13 C12 C15 F3 16.6(6) . . . . ?
C13 C12 N5 C11 3.0(6) . . . . ?
C13 C14 N4 C11 3.5(6) . . . . ?
C13 C14 N4 Nd1 -173.0(3) . . . . ?
C14 N4 Nd1 N1 176.4(3) . . . . ?
C14 N4 Nd1 N2 -177.6(4) . . . . ?
C14 N4 Nd1 Nd1 52.0(4) . . . 7_556 ?
C14 N4 Nd1 O1 46.7(3) . . . 7_556 ?
C14 N4 Nd1 O1 74.6(6) . . . . ?
C14 N4 Nd1 O6 -35.3(3) . . . . ?
C14 N4 Nd1 O5 -17.3(3) . . . . ?
C14 N4 Nd1 O2 -93.2(3) . . . . ?
C14 N4 Nd1 O3 -110.3(3) . . . . ?
C14 N4 Nd1 O8 109.3(3) . . . . ?
C15 C12 C13 C14 170.3(4) . . . . ?
C15 C12 N5 C11 -172.8(4) . . . . ?
N1 C9 C10 N2 7.4(6) . . . . ?
N1 Nd1 O1 C2 25.1(3) . . . . ?
N1 Nd1 O1 Nd1 -139.04(16) . . . 7_556 ?
N1 Nd1 O6 N7 -177.1(2) . . . . ?
N1 Nd1 O5 N7 -36.0(5) . . . . ?
N1 Nd1 O2 N6 -44.2(2) . . . . ?
N1 Nd1 O3 N6 137.0(2) . . . . ?
N1 Nd1 O8 C16 -47.3(4) . . . . ?
N2 Nd1 O1 C2 34.7(3) . . . . ?
N2 Nd1 O1 Nd1 -129.51(12) . . . 7_556 ?
N2 Nd1 O6 N7 107.2(3) . . . . ?
N2 Nd1 O5 N7 -147.8(2) . . . . ?
N2 Nd1 O2 N6 -99.2(2) . . . . ?
N2 Nd1 O3 N6 77.0(2) . . . . ?
N2 Nd1 O8 C16 15.7(4) . . . . ?
N3 C11 N5 C12 -176.7(4) . . . . ?
N3 C11 N4 C14 173.6(4) . . . . ?
N3 C11 N4 Nd1 -9.8(5) . . . . ?
N3 N2 Nd1 N1 171.9(3) . . . . ?
N3 N2 Nd1 N4 -2.1(3) . . . . ?
N3 N2 Nd1 Nd1 122.3(3) . . . 7_556 ?
N3 N2 Nd1 O1 73.6(3) . . . 7_556 ?
N3 N2 Nd1 O1 162.1(3) . . . . ?
N3 N2 Nd1 O6 -94.3(3) . . . . ?
N3 N2 Nd1 O5 -25.4(3) . . . . ?
N3 N2 Nd1 O2 -75.1(3) . . . . ?
N3 N2 Nd1 O3 -124.3(3) . . . . ?
N3 N2 Nd1 O8 84.3(3) . . . . ?
N5 C11 N3 N2 -172.5(3) . . . . ?
N5 C11 N4 C14 -6.3(6) . . . . ?
N5 C11 N4 Nd1 170.3(3) . . . . ?
N5 C12 C13 C14 -5.3(6) . . . . ?
N5 C12 C15 F1 -46.4(5) . . . . ?
N5 C12 C15 F2 73.5(5) . . . . ?
N5 C12 C15 F3 -167.4(4) . . . . ?
N4 C11 N3 N2 7.6(6) . . . . ?
N4 C11 N5 C12 3.2(6) . . . . ?
N4 Nd1 O1 C2 134.1(4) . . . . ?
N4 Nd1 O1 Nd1 -30.1(5) . . . 7_556 ?
N4 Nd1 O6 N7 33.5(2) . . . . ?
N4 Nd1 O5 N7 -169.1(2) . . . . ?
N4 Nd1 O2 N6 -162.2(3) . . . . ?
N4 Nd1 O3 N6 24.0(2) . . . . ?
N4 Nd1 O8 C16 77.9(4) . . . . ?
Nd1 N2 N3 C11 -1.8(5) . . . . ?
Nd1 Nd1 O1 C2 164.2(3) 7_556 . . . ?
Nd1 Nd1 O6 N7 -97.4(2) 7_556 . . . ?
Nd1 Nd1 O5 N7 52.7(2) 7_556 . . . ?
Nd1 Nd1 O2 N6 61.3(3) 7_556 . . . ?
Nd1 Nd1 O3 N6 -142.8(2) 7_556 . . . ?
Nd1 Nd1 O8 C16 -139.9(4) 7_556 . . . ?
O1 C2 C3 C4 174.8(4) . . . . ?
O1 C2 C1 C6 -172.4(4) . . . . ?
O1 C2 C1 N1 10.3(5) . . . . ?
O1 Nd1 O1 C2 164.2(3) 7_556 . . . ?
O1 Nd1 O1 Nd1 0.0 7_556 . . 7_556 ?
O1 Nd1 O6 N7 -64.1(2) 7_556 . . . ?
O1 Nd1 O6 N7 -132.7(2) . . . . ?
O1 Nd1 O5 N7 79.8(2) 7_556 . . . ?
O1 Nd1 O5 N7 25.5(2) . . . . ?
O1 Nd1 O2 N6 21.4(3) . . . . ?
O1 Nd1 O2 N6 115.9(2) 7_556 . . . ?
O1 Nd1 O3 N6 -121.7(2) 7_556 . . . ?
O1 Nd1 O3 N6 -157.2(2) . . . . ?
O1 Nd1 O8 C16 -172.4(4) 7_556 . . . ?
O1 Nd1 O8 C16 -109.9(4) . . . . ?
O6 N7 O5 Nd1 18.1(3) . . . . ?
O6 Nd1 O1 C2 -110.5(3) . . . . ?
O6 Nd1 O1 Nd1 85.36(13) . . . 7_556 ?
O6 Nd1 O5 N7 -10.7(2) . . . . ?
O6 Nd1 O2 N6 70.0(2) . . . . ?
O6 Nd1 O3 N6 -85.6(2) . . . . ?
O6 Nd1 O8 C16 -165.7(4) . . . . ?
O5 N7 O6 Nd1 -18.8(3) . . . . ?
O5 Nd1 O1 C2 -138.9(3) . . . . ?
O5 Nd1 O1 Nd1 56.92(14) . . . 7_556 ?
O5 Nd1 O6 N7 10.6(2) . . . . ?
O5 Nd1 O2 N6 121.4(2) . . . . ?
O5 Nd1 O3 N6 -49.4(2) . . . . ?
O5 Nd1 O8 C16 137.0(4) . . . . ?
O7 N7 O6 Nd1 159.2(3) . . . . ?
O7 N7 O5 Nd1 -159.9(4) . . . . ?
O2 N6 O3 Nd1 -5.0(4) . . . . ?
O2 Nd1 O1 C2 -59.9(3) . . . . ?
O2 Nd1 O1 Nd1 135.97(12) . . . 7_556 ?
O2 Nd1 O6 N7 88.0(2) . . . . ?
O2 Nd1 O5 N7 -96.6(2) . . . . ?
O2 Nd1 O3 N6 2.9(2) . . . . ?
O2 Nd1 O8 C16 46.0(5) . . . . ?
O3 N6 O2 Nd1 5.1(4) . . . . ?
O3 Nd1 O1 C2 -41.4(3) . . . . ?
O3 Nd1 O1 Nd1 154.46(13) . . . 7_556 ?
O3 Nd1 O6 N7 140.0(2) . . . . ?
O3 Nd1 O5 N7 -57.0(2) . . . . ?
O3 Nd1 O2 N6 -2.9(2) . . . . ?
O3 Nd1 O8 C16 -33.7(5) . . . . ?
O4 N6 O2 Nd1 -174.2(3) . . . . ?
O4 N6 O3 Nd1 174.3(3) . . . . ?
O8 Nd1 O1 C2 100.4(3) . . . . ?
O8 Nd1 O1 Nd1 -63.76(13) . . . 7_556 ?
O8 Nd1 O6 N7 -70.5(3) . . . . ?
O8 Nd1 O5 N7 128.9(2) . . . . ?
O8 Nd1 O2 N6 -128.4(2) . . . . ?
O8 Nd1 O3 N6 122.3(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.153
_oxdiff_exptl_absorpt_empirical_full_min 0.506
####################################################################### 
# 
# 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_jxh--xh-333-ln-5-100k
_audit_block_doi                 10.5517/ccdc.csd.cc2kmmqk
_database_code_depnum_ccdc_archive 'CCDC 2372359'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.molstruc.2024.141224 2025
loop_
_audit_author_name
_audit_author_address
'Ruixue Liu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2024-07-21 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H13 F3 Lu N7 O8, C H4 O'
_chemical_formula_sum            'C17 H17 F3 Lu N7 O9'
_chemical_formula_weight         695.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5881(3)
_cell_length_b                   19.1012(5)
_cell_length_c                   10.4299(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.813(2)
_cell_angle_gamma                90.00
_cell_volume                     2300.48(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11912
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3660
_cell_measurement_theta_min      1.7480
_exptl_absorpt_coefficient_mu    4.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17577
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  18.00   0.50    0.48    --   10.36  57.00  90.00   54
  2  ω     58.00  86.00   0.50    0.48    --   10.36  57.00  90.00   56
  3  ω     30.00  56.00   0.50    0.48    --   10.36-101.00 -88.00   52
  4  ω     -2.00  44.00   0.50    0.48    --   10.36 -99.00-180.00   92
  5  ω    -39.00  23.00   0.50    0.48    --   10.36 -19.00-180.00  124
  6  ω    -11.00  55.00   0.50    0.48    --   10.36 -99.00 150.00  132
  7  ω     -5.00  27.00   0.50    0.48    --  -11.46 -99.00 120.00   64
  8  ω    -44.00 -12.00   0.50    0.48    --  -11.46 101.00  15.00   64
  9  ω     -6.00  19.00   0.50    0.48    --  -11.46 -99.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388566000
_diffrn_orient_matrix_UB_12      -0.0283366000
_diffrn_orient_matrix_UB_13      -0.0123691000
_diffrn_orient_matrix_UB_21      -0.0463758000
_diffrn_orient_matrix_UB_22      0.0212323000
_diffrn_orient_matrix_UB_23      0.0174623000
_diffrn_orient_matrix_UB_31      -0.0105151000
_diffrn_orient_matrix_UB_32      0.0111353000
_diffrn_orient_matrix_UB_33      -0.0648558000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3963
_reflns_number_total             4638
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         4.099
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0599P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 Lu1-H8
 2.857555 with sigma of 0.02
 C16-H8
 1.920619 with sigma of 0.02
 F1-C15 \\sim F1A-C15
 with sigma of 0.02
 F3-C15 \\sim F3A-C15
 with sigma of 0.02
 F2-C15 \\sim F2A-C15
 with sigma of 0.02
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C8(H8A), C7(H7), C5(H5), C4(H4), C3(H3A), C10(H10), C12(H12), C13(H13)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
4.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.662515(15) 0.457905(9) 0.200304(16) 0.01414(9) Uani 1 1 d D . .
F1 F 0.8296(16) 0.7647(7) 0.5974(14) 0.061(5) Uani 0.582(16) 1 d PD A 1
F2 F 0.9771(6) 0.7017(8) 0.6419(16) 0.079(6) Uani 0.582(16) 1 d PD A 1
F3 F 0.8264(10) 0.6875(4) 0.7365(6) 0.063(3) Uani 0.582(16) 1 d PD A 1
O1 O 0.5363(3) 0.39974(15) 0.0648(3) 0.0170(7) Uani 1 1 d . . .
O2 O 0.4947(3) 0.52799(16) 0.2203(3) 0.0194(7) Uani 1 1 d . . .
O3 O 0.5237(3) 0.44145(16) 0.3523(3) 0.0204(7) Uani 1 1 d . . .
O4 O 0.3685(3) 0.50519(17) 0.3597(3) 0.0258(7) Uani 1 1 d . . .
O5 O 0.8651(3) 0.48178(18) 0.1841(3) 0.0233(7) Uani 1 1 d . . .
O6 O 0.7901(3) 0.40474(17) 0.0514(3) 0.0254(7) Uani 1 1 d . . .
O7 O 0.9761(3) 0.4240(2) 0.0638(4) 0.0395(9) Uani 1 1 d . . .
O8 O 0.6524(3) 0.54522(15) 0.0475(3) 0.0183(7) Uani 1 1 d D . .
H8 H 0.5870(18) 0.567(2) 0.027(3) 0.027 Uiso 1 1 d D . .
N1 N 0.6721(3) 0.33494(19) 0.2433(4) 0.0172(8) Uani 1 1 d . . .
N2 N 0.7799(3) 0.42089(19) 0.4015(3) 0.0166(8) Uani 1 1 d . . .
N3 N 0.8330(4) 0.4698(2) 0.4813(4) 0.0210(9) Uani 1 1 d . . .
H3 H 0.8843 0.4579 0.5445 0.025 Uiso 1 1 calc R . .
N4 N 0.7299(4) 0.55223(19) 0.3548(4) 0.0184(9) Uani 1 1 d . . .
N5 N 0.8506(4) 0.5842(2) 0.5438(4) 0.0251(9) Uani 1 1 d . . .
N6 N 0.4583(3) 0.4919(2) 0.3133(3) 0.0187(8) Uani 1 1 d . . .
N7 N 0.8815(4) 0.4361(2) 0.0973(4) 0.0248(9) Uani 1 1 d . . .
C9 C 0.7381(4) 0.3055(2) 0.3401(4) 0.0190(10) Uani 1 1 d . . .
C8 C 0.7485(4) 0.2330(2) 0.3534(4) 0.0202(10) Uani 1 1 d . . .
H8A H 0.7956 0.2136 0.4234 0.024 Uiso 1 1 calc R . .
C7 C 0.6901(4) 0.1900(2) 0.2646(4) 0.0212(10) Uani 1 1 d . . .
H7 H 0.6976 0.1406 0.2718 0.025 Uiso 1 1 calc R . .
C6 C 0.6184(4) 0.2199(2) 0.1620(4) 0.0182(9) Uani 1 1 d . . .
C5 C 0.5540(4) 0.1807(2) 0.0640(4) 0.0207(10) Uani 1 1 d . . .
H5 H 0.5577 0.1310 0.0634 0.025 Uiso 1 1 calc R . .
C4 C 0.4867(4) 0.2158(2) -0.0295(4) 0.0229(10) Uani 1 1 d . . .
H4 H 0.4450 0.1897 -0.0956 0.027 Uiso 1 1 calc R . .
C3 C 0.4774(4) 0.2893(2) -0.0307(4) 0.0200(10) Uani 1 1 d . . .
H3A H 0.4279 0.3112 -0.0959 0.024 Uiso 1 1 calc R . .
C2 C 0.5385(4) 0.3300(2) 0.0605(4) 0.0147(9) Uani 1 1 d . . .
C1 C 0.6112(4) 0.2935(2) 0.1565(4) 0.0137(9) Uani 1 1 d . . .
C10 C 0.7970(4) 0.3556(2) 0.4292(4) 0.0199(10) Uani 1 1 d . . .
H10 H 0.8447 0.3410 0.5028 0.024 Uiso 1 1 calc R . .
C11 C 0.8031(4) 0.5376(2) 0.4589(4) 0.0184(10) Uani 1 1 d . . .
C12 C 0.7048(4) 0.6195(2) 0.3368(4) 0.0239(10) Uani 1 1 d . . .
H12 H 0.6532 0.6319 0.2648 0.029 Uiso 1 1 calc R . .
C13 C 0.7488(4) 0.6723(2) 0.4157(5) 0.0245(11) Uani 1 1 d . . .
H13 H 0.7309 0.7202 0.4001 0.029 Uiso 1 1 calc R . .
C14 C 0.8218(4) 0.6500(2) 0.5202(5) 0.0238(11) Uani 1 1 d . A .
C15 C 0.8726(5) 0.7012(3) 0.6200(6) 0.0419(15) Uani 1 1 d D . .
C16 C 0.7304(5) 0.5612(3) -0.0487(5) 0.0295(11) Uani 1 1 d D . .
H16A H 0.7355 0.5209 -0.1062 0.044 Uiso 1 1 calc R . .
H16B H 0.8074 0.5716 -0.0068 0.044 Uiso 1 1 calc R . .
H16C H 0.7016 0.6019 -0.0987 0.044 Uiso 1 1 calc R . .
O9 O 0.9585(5) 0.4333(2) 0.7034(5) 0.0708(18) Uani 1 1 d . . .
H9 H 0.9856 0.4673 0.7475 0.106 Uiso 1 1 calc R . .
C17 C 0.9908(5) 0.3723(3) 0.7635(5) 0.0366(13) Uani 1 1 d . . .
H17A H 0.9655 0.3327 0.7084 0.055 Uiso 1 1 calc R . .
H17B H 0.9549 0.3691 0.8451 0.055 Uiso 1 1 calc R . .
H17C H 1.0753 0.3711 0.7804 0.055 Uiso 1 1 calc R . .
F1A F 0.9550(14) 0.7417(8) 0.5519(15) 0.081(5) Uani 0.418(16) 1 d PD A 2
F2A F 0.945(2) 0.6781(8) 0.7029(19) 0.110(12) Uani 0.418(16) 1 d PD A 2
F3A F 0.810(2) 0.7513(12) 0.646(2) 0.090(11) Uani 0.418(16) 1 d PD A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.242(3) . ?
Lu1 O2 2.384(3) . ?
Lu1 O3 2.372(3) . ?
Lu1 O5 2.411(3) . ?
Lu1 O6 2.452(3) . ?
Lu1 O8 2.303(3) . ?
Lu1 N1 2.392(4) . ?
Lu1 N2 2.505(4) . ?
Lu1 N4 2.498(4) . ?
Lu1 N6 2.807(4) . ?
Lu1 N7 2.868(4) . ?
F1 C15 1.324(13) . ?
F2 C15 1.213(9) . ?
F3 C15 1.393(9) . ?
O1 C2 1.334(5) . ?
O2 N6 1.290(5) . ?
O3 N6 1.271(5) . ?
O4 N6 1.211(5) . ?
O5 N7 1.283(5) . ?
O6 N7 1.275(5) . ?
O7 N7 1.200(5) . ?
O8 H8 0.874(9) . ?
O8 C16 1.439(6) . ?
N1 C9 1.338(6) . ?
N1 C1 1.356(5) . ?
N2 N3 1.363(5) . ?
N2 C10 1.292(6) . ?
N3 H3 0.8800 . ?
N3 C11 1.356(6) . ?
N4 C11 1.350(6) . ?
N4 C12 1.328(6) . ?
N5 C11 1.341(6) . ?
N5 C14 1.317(6) . ?
C9 C8 1.395(6) . ?
C9 C10 1.462(6) . ?
C8 H8A 0.9500 . ?
C8 C7 1.373(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.419(7) . ?
C6 C5 1.426(6) . ?
C6 C1 1.409(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.406(6) . ?
C3 H3A 0.9500 . ?
C3 C2 1.378(6) . ?
C2 C1 1.434(6) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.371(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
C14 C15 1.512(7) . ?
C15 F1A 1.459(13) . ?
C15 F2A 1.237(13) . ?
C15 F3A 1.245(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C17 1.361(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O2 80.78(11) . . ?
O1 Lu1 O3 84.99(11) . . ?
O1 Lu1 O5 129.58(11) . . ?
O1 Lu1 O6 77.97(11) . . ?
O1 Lu1 O8 85.98(11) . . ?
O1 Lu1 N1 69.47(12) . . ?
O1 Lu1 N2 131.93(11) . . ?
O1 Lu1 N4 156.39(12) . . ?
O1 Lu1 N6 81.43(11) . . ?
O1 Lu1 N7 104.06(12) . . ?
O2 Lu1 O5 134.90(11) . . ?
O2 Lu1 O6 145.83(11) . . ?
O2 Lu1 N1 124.08(12) . . ?
O2 Lu1 N2 118.35(11) . . ?
O2 Lu1 N4 75.63(12) . . ?
O2 Lu1 N6 27.26(10) . . ?
O2 Lu1 N7 150.22(11) . . ?
O3 Lu1 O2 54.00(11) . . ?
O3 Lu1 O5 142.24(11) . . ?
O3 Lu1 O6 147.88(10) . . ?
O3 Lu1 N1 76.58(12) . . ?
O3 Lu1 N2 75.76(11) . . ?
O3 Lu1 N4 81.80(12) . . ?
O3 Lu1 N6 26.76(11) . . ?
O3 Lu1 N7 154.44(11) . . ?
O5 Lu1 O6 52.54(11) . . ?
O5 Lu1 N2 69.41(12) . . ?
O5 Lu1 N4 69.83(12) . . ?
O5 Lu1 N6 147.75(11) . . ?
O5 Lu1 N7 26.35(12) . . ?
O6 Lu1 N2 95.71(11) . . ?
O6 Lu1 N4 122.32(12) . . ?
O6 Lu1 N6 159.39(10) . . ?
O6 Lu1 N7 26.27(11) . . ?
O8 Lu1 O2 70.07(11) . . ?
O8 Lu1 O3 124.07(11) . . ?
O8 Lu1 O5 78.94(12) . . ?
O8 Lu1 O6 81.97(11) . . ?
O8 Lu1 N1 147.13(12) . . ?
O8 Lu1 N2 140.95(12) . . ?
O8 Lu1 N4 85.36(12) . . ?
O8 Lu1 N6 97.31(11) . . ?
O8 Lu1 N7 80.86(12) . . ?
N1 Lu1 O5 99.70(12) . . ?
N1 Lu1 O6 72.01(12) . . ?
N1 Lu1 N2 63.40(12) . . ?
N1 Lu1 N4 125.44(12) . . ?
N1 Lu1 N6 100.12(12) . . ?
N1 Lu1 N7 84.22(12) . . ?
N2 Lu1 N6 97.54(11) . . ?
N2 Lu1 N7 80.64(11) . . ?
N4 Lu1 N2 62.92(12) . . ?
N4 Lu1 N6 77.96(12) . . ?
N4 Lu1 N7 96.18(13) . . ?
N6 Lu1 N7 174.01(11) . . ?
C2 O1 Lu1 120.2(3) . . ?
N6 O2 Lu1 94.9(2) . . ?
N6 O3 Lu1 96.1(2) . . ?
N7 O5 Lu1 97.1(3) . . ?
N7 O6 Lu1 95.4(2) . . ?
Lu1 O8 H8 120.5(14) . . ?
C16 O8 Lu1 129.6(3) . . ?
C16 O8 H8 108.1(14) . . ?
C9 N1 Lu1 124.7(3) . . ?
C9 N1 C1 119.4(4) . . ?
C1 N1 Lu1 115.7(3) . . ?
N3 N2 Lu1 120.2(3) . . ?
C10 N2 Lu1 121.5(3) . . ?
C10 N2 N3 118.2(4) . . ?
N2 N3 H3 121.5 . . ?
C11 N3 N2 117.0(4) . . ?
C11 N3 H3 121.5 . . ?
C11 N4 Lu1 120.7(3) . . ?
C12 N4 Lu1 123.6(3) . . ?
C12 N4 C11 115.4(4) . . ?
C14 N5 C11 115.2(4) . . ?
O2 N6 Lu1 57.8(2) . . ?
O3 N6 Lu1 57.2(2) . . ?
O3 N6 O2 114.9(4) . . ?
O4 N6 Lu1 178.1(3) . . ?
O4 N6 O2 122.3(4) . . ?
O4 N6 O3 122.8(4) . . ?
O5 N7 Lu1 56.5(2) . . ?
O6 N7 Lu1 58.4(2) . . ?
O6 N7 O5 114.6(4) . . ?
O7 N7 Lu1 174.3(3) . . ?
O7 N7 O5 122.0(4) . . ?
O7 N7 O6 123.4(4) . . ?
N1 C9 C8 122.1(4) . . ?
N1 C9 C10 114.2(4) . . ?
C8 C9 C10 123.7(4) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8A 120.2 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
C7 C6 C5 124.5(4) . . ?
C1 C6 C7 117.5(4) . . ?
C1 C6 C5 118.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(4) . . ?
C3 C4 H4 118.9 . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3A 119.3 . . ?
O1 C2 C3 125.3(4) . . ?
O1 C2 C1 118.3(4) . . ?
C3 C2 C1 116.5(4) . . ?
N1 C1 C6 122.0(4) . . ?
N1 C1 C2 115.2(4) . . ?
C6 C1 C2 122.8(4) . . ?
N2 C10 C9 115.8(4) . . ?
N2 C10 H10 122.1 . . ?
C9 C10 H10 122.1 . . ?
N4 C11 N3 118.0(4) . . ?
N5 C11 N3 115.9(4) . . ?
N5 C11 N4 126.1(4) . . ?
N4 C12 H12 118.0 . . ?
N4 C12 C13 124.1(4) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 H13 122.7 . . ?
C12 C13 C14 114.6(4) . . ?
C14 C13 H13 122.7 . . ?
N5 C14 C13 124.6(4) . . ?
N5 C14 C15 114.2(4) . . ?
C13 C14 C15 121.2(4) . . ?
F1 C15 F3 99.3(7) . . ?
F1 C15 C14 110.5(9) . . ?
F1 C15 F1A 71.3(10) . . ?
F2 C15 F1 112.4(12) . . ?
F2 C15 F3 106.7(9) . . ?
F2 C15 C14 117.4(6) . . ?
F2 C15 F1A 53.4(8) . . ?
F2 C15 F2A 42.3(10) . . ?
F2 C15 F3A 122.9(14) . . ?
F3 C15 C14 108.9(5) . . ?
F3 C15 F1A 147.1(7) . . ?
F1A C15 C14 103.9(6) . . ?
F2A C15 F1 132.5(12) . . ?
F2A C15 F3 67.2(13) . . ?
F2A C15 C14 117.0(9) . . ?
F2A C15 F1A 95.4(13) . . ?
F2A C15 F3A 119.8(15) . . ?
F3A C15 F1 28.1(13) . . ?
F3A C15 F3 71.3(12) . . ?
F3A C15 C14 116.6(12) . . ?
F3A C15 F1A 96.7(13) . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O9 H9 109.5 . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O1 C2 C3 -170.0(3) . . . . ?
Lu1 O1 C2 C1 8.9(5) . . . . ?
Lu1 O2 N6 O3 2.2(3) . . . . ?
Lu1 O2 N6 O4 -177.8(3) . . . . ?
Lu1 O3 N6 O2 -2.2(4) . . . . ?
Lu1 O3 N6 O4 177.8(3) . . . . ?
Lu1 O5 N7 O6 5.7(4) . . . . ?
Lu1 O5 N7 O7 -173.5(4) . . . . ?
Lu1 O6 N7 O5 -5.6(4) . . . . ?
Lu1 O6 N7 O7 173.6(4) . . . . ?
Lu1 N1 C9 C8 -173.9(3) . . . . ?
Lu1 N1 C9 C10 6.3(5) . . . . ?
Lu1 N1 C1 C6 173.3(3) . . . . ?
Lu1 N1 C1 C2 -7.4(5) . . . . ?
Lu1 N2 N3 C11 11.1(6) . . . . ?
Lu1 N2 C10 C9 -3.4(5) . . . . ?
Lu1 N4 C11 N3 -4.1(6) . . . . ?
Lu1 N4 C11 N5 175.6(4) . . . . ?
Lu1 N4 C12 C13 -174.6(4) . . . . ?
O1 Lu1 O2 N6 89.2(2) . . . . ?
O1 Lu1 O3 N6 -80.9(2) . . . . ?
O1 Lu1 O5 N7 -16.5(3) . . . . ?
O1 Lu1 O6 N7 173.2(3) . . . . ?
O1 Lu1 O8 C16 -99.4(4) . . . . ?
O1 Lu1 N1 C9 -176.0(4) . . . . ?
O1 Lu1 N1 C1 8.6(3) . . . . ?
O1 Lu1 N2 N3 -166.6(3) . . . . ?
O1 Lu1 N2 C10 17.0(4) . . . . ?
O1 Lu1 N4 C11 141.4(3) . . . . ?
O1 Lu1 N4 C12 -43.8(6) . . . . ?
O1 Lu1 N6 O2 -86.5(2) . . . . ?
O1 Lu1 N6 O3 95.9(2) . . . . ?
O1 Lu1 N6 O4 7(10) . . . . ?
O1 Lu1 N7 O5 167.0(3) . . . . ?
O1 Lu1 N7 O6 -6.9(3) . . . . ?
O1 Lu1 N7 O7 -116(4) . . . . ?
O1 C2 C1 N1 -0.4(6) . . . . ?
O1 C2 C1 C6 178.9(4) . . . . ?
O2 Lu1 O1 C2 -141.0(3) . . . . ?
O2 Lu1 O3 N6 1.3(2) . . . . ?
O2 Lu1 O5 N7 -138.5(3) . . . . ?
O2 Lu1 O6 N7 120.5(3) . . . . ?
O2 Lu1 O8 C16 179.0(4) . . . . ?
O2 Lu1 N1 C9 -113.4(3) . . . . ?
O2 Lu1 N1 C1 71.2(3) . . . . ?
O2 Lu1 N2 N3 -62.7(3) . . . . ?
O2 Lu1 N2 C10 120.9(3) . . . . ?
O2 Lu1 N4 C11 139.7(4) . . . . ?
O2 Lu1 N4 C12 -45.6(4) . . . . ?
O2 Lu1 N6 O3 -177.6(4) . . . . ?
O2 Lu1 N6 O4 93(10) . . . . ?
O2 Lu1 N7 O5 71.0(4) . . . . ?
O2 Lu1 N7 O6 -102.9(3) . . . . ?
O2 Lu1 N7 O7 148(4) . . . . ?
O3 Lu1 O1 C2 -86.7(3) . . . . ?
O3 Lu1 O2 N6 -1.3(2) . . . . ?
O3 Lu1 O5 N7 135.5(3) . . . . ?
O3 Lu1 O6 N7 -127.3(3) . . . . ?
O3 Lu1 O8 C16 179.5(4) . . . . ?
O3 Lu1 N1 C9 -86.3(4) . . . . ?
O3 Lu1 N1 C1 98.2(3) . . . . ?
O3 Lu1 N2 N3 -97.0(3) . . . . ?
O3 Lu1 N2 C10 86.6(4) . . . . ?
O3 Lu1 N4 C11 84.8(4) . . . . ?
O3 Lu1 N4 C12 -100.4(4) . . . . ?
O3 Lu1 N6 O2 177.6(4) . . . . ?
O3 Lu1 N6 O4 -89(10) . . . . ?
O3 Lu1 N7 O5 -84.7(4) . . . . ?
O3 Lu1 N7 O6 101.5(3) . . . . ?
O3 Lu1 N7 O7 -8(4) . . . . ?
O5 Lu1 O1 C2 76.5(3) . . . . ?
O5 Lu1 O2 N6 -132.3(2) . . . . ?
O5 Lu1 O3 N6 120.5(2) . . . . ?
O5 Lu1 O6 N7 3.4(2) . . . . ?
O5 Lu1 O8 C16 32.3(4) . . . . ?
O5 Lu1 N1 C9 55.3(4) . . . . ?
O5 Lu1 N1 C1 -120.2(3) . . . . ?
O5 Lu1 N2 N3 68.1(3) . . . . ?
O5 Lu1 N2 C10 -108.3(4) . . . . ?
O5 Lu1 N4 C11 -69.8(4) . . . . ?
O5 Lu1 N4 C12 104.9(4) . . . . ?
O5 Lu1 N6 O2 79.2(3) . . . . ?
O5 Lu1 N6 O3 -98.5(3) . . . . ?
O5 Lu1 N6 O4 172(10) . . . . ?
O5 Lu1 N7 O6 -173.9(4) . . . . ?
O5 Lu1 N7 O7 77(4) . . . . ?
O6 Lu1 O1 C2 66.0(3) . . . . ?
O6 Lu1 O2 N6 141.2(2) . . . . ?
O6 Lu1 O3 N6 -138.7(2) . . . . ?
O6 Lu1 O5 N7 -3.4(2) . . . . ?
O6 Lu1 O8 C16 -21.0(4) . . . . ?
O6 Lu1 N1 C9 100.5(4) . . . . ?
O6 Lu1 N1 C1 -74.9(3) . . . . ?
O6 Lu1 N2 N3 114.4(3) . . . . ?
O6 Lu1 N2 C10 -62.0(4) . . . . ?
O6 Lu1 N4 C11 -72.3(4) . . . . ?
O6 Lu1 N4 C12 102.4(4) . . . . ?
O6 Lu1 N6 O2 -88.3(4) . . . . ?
O6 Lu1 N6 O3 94.0(4) . . . . ?
O6 Lu1 N6 O4 5(10) . . . . ?
O6 Lu1 N7 O5 173.9(4) . . . . ?
O6 Lu1 N7 O7 -109(4) . . . . ?
O8 Lu1 O1 C2 148.6(3) . . . . ?
O8 Lu1 O2 N6 178.2(2) . . . . ?
O8 Lu1 O3 N6 0.8(3) . . . . ?
O8 Lu1 O5 N7 -91.7(3) . . . . ?
O8 Lu1 O6 N7 85.6(3) . . . . ?
O8 Lu1 N1 C9 139.9(3) . . . . ?
O8 Lu1 N1 C1 -35.6(4) . . . . ?
O8 Lu1 N2 N3 30.1(4) . . . . ?
O8 Lu1 N2 C10 -146.2(3) . . . . ?
O8 Lu1 N4 C11 -149.7(4) . . . . ?
O8 Lu1 N4 C12 25.0(4) . . . . ?
O8 Lu1 N6 O2 -1.7(2) . . . . ?
O8 Lu1 N6 O3 -179.3(2) . . . . ?
O8 Lu1 N6 O4 92(10) . . . . ?
O8 Lu1 N7 O5 83.5(3) . . . . ?
O8 Lu1 N7 O6 -90.4(3) . . . . ?
O8 Lu1 N7 O7 160(4) . . . . ?
N1 Lu1 O1 C2 -9.1(3) . . . . ?
N1 Lu1 O2 N6 31.8(3) . . . . ?
N1 Lu1 O3 N6 -151.0(3) . . . . ?
N1 Lu1 O5 N7 54.9(3) . . . . ?
N1 Lu1 O6 N7 -114.7(3) . . . . ?
N1 Lu1 O8 C16 -58.5(5) . . . . ?
N1 Lu1 N2 N3 -179.0(4) . . . . ?
N1 Lu1 N2 C10 4.6(3) . . . . ?
N1 Lu1 N4 C11 17.8(4) . . . . ?
N1 Lu1 N4 C12 -167.5(4) . . . . ?
N1 Lu1 N6 O2 -153.7(2) . . . . ?
N1 Lu1 N6 O3 28.7(3) . . . . ?
N1 Lu1 N6 O4 -60(10) . . . . ?
N1 Lu1 N7 O5 -125.9(3) . . . . ?
N1 Lu1 N7 O6 60.2(3) . . . . ?
N1 Lu1 N7 O7 -49(4) . . . . ?
N1 C9 C8 C7 0.4(7) . . . . ?
N1 C9 C10 N2 -1.6(6) . . . . ?
N2 Lu1 O1 C2 -20.9(4) . . . . ?
N2 Lu1 O2 N6 -43.8(3) . . . . ?
N2 Lu1 O3 N6 143.5(3) . . . . ?
N2 Lu1 O5 N7 111.5(3) . . . . ?
N2 Lu1 O6 N7 -55.1(3) . . . . ?
N2 Lu1 O8 C16 68.2(4) . . . . ?
N2 Lu1 N1 C9 -5.8(3) . . . . ?
N2 Lu1 N1 C1 178.8(3) . . . . ?
N2 Lu1 N4 C11 6.7(3) . . . . ?
N2 Lu1 N4 C12 -178.6(4) . . . . ?
N2 Lu1 N6 O2 142.1(2) . . . . ?
N2 Lu1 N6 O3 -35.5(3) . . . . ?
N2 Lu1 N6 O4 -125(10) . . . . ?
N2 Lu1 N7 O5 -61.9(3) . . . . ?
N2 Lu1 N7 O6 124.2(3) . . . . ?
N2 Lu1 N7 O7 15(4) . . . . ?
N2 N3 C11 N4 -4.6(7) . . . . ?
N2 N3 C11 N5 175.7(4) . . . . ?
N3 N2 C10 C9 -179.9(4) . . . . ?
N4 Lu1 O1 C2 -142.7(3) . . . . ?
N4 Lu1 O2 N6 -91.6(2) . . . . ?
N4 Lu1 O3 N6 79.5(2) . . . . ?
N4 Lu1 O5 N7 179.2(3) . . . . ?
N4 Lu1 O6 N7 6.3(3) . . . . ?
N4 Lu1 O8 C16 102.6(4) . . . . ?
N4 Lu1 N1 C9 -16.8(4) . . . . ?
N4 Lu1 N1 C1 167.8(3) . . . . ?
N4 Lu1 N2 N3 -9.1(3) . . . . ?
N4 Lu1 N2 C10 174.5(4) . . . . ?
N4 Lu1 N6 O2 81.9(2) . . . . ?
N4 Lu1 N6 O3 -95.7(2) . . . . ?
N4 Lu1 N6 O4 175(100) . . . . ?
N4 Lu1 N7 O5 -0.8(3) . . . . ?
N4 Lu1 N7 O6 -174.6(3) . . . . ?
N4 Lu1 N7 O7 76(4) . . . . ?
N4 C12 C13 C14 -1.2(8) . . . . ?
N5 C14 C15 F1 -173.0(9) . . . . ?
N5 C14 C15 F2 56.3(13) . . . . ?
N5 C14 C15 F3 -65.0(8) . . . . ?
N5 C14 C15 F1A 112.0(10) . . . . ?
N5 C14 C15 F2A 8.4(18) . . . . ?
N5 C14 C15 F3A -143.0(15) . . . . ?
N6 Lu1 O1 C2 -113.4(3) . . . . ?
N6 Lu1 O5 N7 -177.9(2) . . . . ?
N6 Lu1 O6 N7 175.0(3) . . . . ?
N6 Lu1 O8 C16 179.8(4) . . . . ?
N6 Lu1 N1 C9 -99.2(4) . . . . ?
N6 Lu1 N1 C1 85.4(3) . . . . ?
N6 Lu1 N2 N3 -81.4(3) . . . . ?
N6 Lu1 N2 C10 102.2(4) . . . . ?
N6 Lu1 N4 C11 111.7(4) . . . . ?
N6 Lu1 N4 C12 -73.5(4) . . . . ?
N6 Lu1 N7 O5 10.8(12) . . . . ?
N6 Lu1 N7 O6 -163.1(9) . . . . ?
N6 Lu1 N7 O7 88(4) . . . . ?
N7 Lu1 O1 C2 69.1(3) . . . . ?
N7 Lu1 O2 N6 -168.6(2) . . . . ?
N7 Lu1 O3 N6 166.7(2) . . . . ?
N7 Lu1 O8 C16 5.6(4) . . . . ?
N7 Lu1 N1 C9 76.7(4) . . . . ?
N7 Lu1 N1 C1 -98.8(3) . . . . ?
N7 Lu1 N2 N3 92.9(3) . . . . ?
N7 Lu1 N2 C10 -83.5(4) . . . . ?
N7 Lu1 N4 C11 -69.5(4) . . . . ?
N7 Lu1 N4 C12 105.3(4) . . . . ?
N7 Lu1 N6 O2 70.2(11) . . . . ?
N7 Lu1 N6 O3 -107.4(10) . . . . ?
N7 Lu1 N6 O4 164(9) . . . . ?
C9 N1 C1 C6 -2.4(6) . . . . ?
C9 N1 C1 C2 176.9(4) . . . . ?
C9 C8 C7 C6 -1.2(7) . . . . ?
C8 C9 C10 N2 178.6(4) . . . . ?
C8 C7 C6 C5 179.7(4) . . . . ?
C8 C7 C6 C1 0.2(7) . . . . ?
C7 C6 C5 C4 179.3(4) . . . . ?
C7 C6 C1 N1 1.6(6) . . . . ?
C7 C6 C1 C2 -177.6(4) . . . . ?
C6 C5 C4 C3 -1.1(7) . . . . ?
C5 C6 C1 N1 -178.0(4) . . . . ?
C5 C6 C1 C2 2.8(6) . . . . ?
C5 C4 C3 C2 1.9(7) . . . . ?
C4 C3 C2 O1 178.7(4) . . . . ?
C4 C3 C2 C1 -0.3(7) . . . . ?
C3 C2 C1 N1 178.6(4) . . . . ?
C3 C2 C1 C6 -2.1(6) . . . . ?
C1 N1 C9 C8 1.4(7) . . . . ?
C1 N1 C9 C10 -178.4(4) . . . . ?
C1 C6 C5 C4 -1.1(7) . . . . ?
C10 N2 N3 C11 -172.4(4) . . . . ?
C10 C9 C8 C7 -179.8(4) . . . . ?
C11 N4 C12 C13 0.4(7) . . . . ?
C11 N5 C14 C13 -0.6(7) . . . . ?
C11 N5 C14 C15 177.7(5) . . . . ?
C12 N4 C11 N3 -179.2(5) . . . . ?
C12 N4 C11 N5 0.5(7) . . . . ?
C12 C13 C14 N5 1.4(8) . . . . ?
C12 C13 C14 C15 -176.8(5) . . . . ?
C13 C14 C15 F1 5.3(11) . . . . ?
C13 C14 C15 F2 -125.3(13) . . . . ?
C13 C14 C15 F3 113.4(8) . . . . ?
C13 C14 C15 F1A -69.6(11) . . . . ?
C13 C14 C15 F2A -173.2(17) . . . . ?
C13 C14 C15 F3A 35.4(16) . . . . ?
C14 N5 C11 N3 179.3(4) . . . . ?
C14 N5 C11 N4 -0.4(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.414
_oxdiff_exptl_absorpt_empirical_full_min 0.534
