# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_mo_nd_dbso
_database_code_depnum_ccdc_archive 'CCDC 1881479'
loop_
_audit_author_name
_audit_author_address
'zubair ahmed'
;Department of chemistry, jamia millia islamia university, new delhi
India
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 F18 Nd O8 S'
_chemical_formula_sum            'C29 H19 F18 Nd O8 S'
_chemical_formula_weight         1013.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0548(8)
_cell_length_b                   13.6467(12)
_cell_length_c                   14.5545(13)
_cell_angle_alpha                103.029(4)
_cell_angle_beta                 93.009(4)
_cell_angle_gamma                101.760(4)
_cell_volume                     1894.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0953 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.7357. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            145168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6694
_reflns_number_total             7199
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00247(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.184
_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)+(0.0178P)²+1.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C15, F151, F152, F153, F154, F155, F156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, F191, F192, F193, F194, F195, F196
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, F203, F204, F201, F205, F202, F206
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, F245, F242, F244, F243, F246, F241
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, F291, F295, F292, F296, F293, F294
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, F255, F251, F254, F253, F252, F256
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F204)=Sof(F205)=Sof(F206)=1-FVAR(1)
 Sof(F201)=Sof(F202)=Sof(F203)=FVAR(1)
 Sof(F244)=Sof(F245)=Sof(F246)=1-FVAR(2)
 Sof(F241)=Sof(F242)=Sof(F243)=FVAR(2)
 Sof(F294)=Sof(F295)=Sof(F296)=1-FVAR(3)
 Sof(F291)=Sof(F292)=Sof(F293)=FVAR(3)
 Sof(F194)=Sof(F195)=Sof(F196)=1-FVAR(4)
 Sof(F191)=Sof(F192)=Sof(F193)=FVAR(4)
 Sof(F154)=Sof(F155)=Sof(F156)=1-FVAR(5)
 Sof(F151)=Sof(F152)=Sof(F153)=FVAR(5)
 Sof(F254)=Sof(F255)=Sof(F256)=1-FVAR(6)
 Sof(F251)=Sof(F252)=Sof(F253)=FVAR(6)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C22(H22), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd01 Nd 0.53435(2) 0.66904(2) 0.67586(2) 0.03665(6) Uani 1 1 d . . . . .
S1 S 0.27165(7) 0.41575(5) 0.63856(5) 0.04497(15) Uani 1 1 d . . . . .
O1 O 0.37030(18) 0.51082(14) 0.62542(13) 0.0484(4) Uani 1 1 d . . . . .
O2 O 0.3870(2) 0.69049(14) 0.80239(13) 0.0516(5) Uani 1 1 d . . . . .
O3 O 0.4598(2) 0.82673(15) 0.68921(14) 0.0550(5) Uani 1 1 d . . . . .
O4 O 0.44862(19) 0.66825(13) 0.51345(12) 0.0462(4) Uani 1 1 d . . . . .
O5 O 0.7081(2) 0.77179(15) 0.60414(14) 0.0555(5) Uani 1 1 d . . . . .
O6 O 0.6130(2) 0.57619(13) 0.78605(12) 0.0474(4) Uani 1 1 d . . . . .
O7 O 0.6853(2) 0.78681(14) 0.80466(14) 0.0563(5) Uani 1 1 d . . . . .
O1W O 0.6679(2) 0.54631(15) 0.58859(13) 0.0539(5) Uani 1 1 d . . . . .
H1WA H 0.756137 0.571185 0.603941 0.081 Uiso 1 1 d GR . . . .
H1WB H 0.651102 0.536110 0.526707 0.081 Uiso 1 1 d GR . . . .
C1 C 0.2641(3) 0.4342(2) 0.76470(19) 0.0523(7) Uani 1 1 d . . . . .
H1A H 0.353990 0.439585 0.795649 0.063 Uiso 1 1 calc R . . . .
H1B H 0.235302 0.497831 0.789831 0.063 Uiso 1 1 calc R . . . .
C2 C 0.1647(3) 0.3447(2) 0.78457(19) 0.0509(6) Uani 1 1 d . . . . .
C3 C 0.0523(4) 0.3607(3) 0.8305(3) 0.0761(10) Uani 1 1 d . . . . .
H3 H 0.039492 0.427357 0.851601 0.091 Uiso 1 1 calc R . . . .
C4 C -0.0417(5) 0.2784(4) 0.8454(4) 0.1034(15) Uani 1 1 d . . . . .
H4 H -0.117859 0.289798 0.876233 0.124 Uiso 1 1 calc R . . . .
C5 C -0.0235(5) 0.1811(4) 0.8155(4) 0.1058(16) Uani 1 1 d . . . . .
H5 H -0.088075 0.125778 0.824774 0.127 Uiso 1 1 calc R . . . .
C6 C 0.0880(5) 0.1639(3) 0.7721(4) 0.0998(14) Uani 1 1 d . . . . .
H6 H 0.100585 0.096982 0.752596 0.120 Uiso 1 1 calc R . . . .
C7 C 0.1837(4) 0.2458(3) 0.7567(3) 0.0730(9) Uani 1 1 d . . . . .
H7 H 0.260794 0.233843 0.727358 0.088 Uiso 1 1 calc R . . . .
C8 C 0.1039(3) 0.4295(2) 0.5985(2) 0.0581(7) Uani 1 1 d . . . . .
H8A H 0.093505 0.412708 0.529714 0.070 Uiso 1 1 calc R . . . .
H8B H 0.035277 0.379843 0.618564 0.070 Uiso 1 1 calc R . . . .
C9 C 0.0772(3) 0.5345(2) 0.6341(2) 0.0544(7) Uani 1 1 d . . . . .
C10 C 0.1337(3) 0.6152(3) 0.5947(2) 0.0608(8) Uani 1 1 d . . . . .
H10 H 0.188955 0.603578 0.545964 0.073 Uiso 1 1 calc R . . . .
C11 C 0.1093(4) 0.7116(3) 0.6266(3) 0.0756(10) Uani 1 1 d . . . . .
H11 H 0.147666 0.764785 0.599239 0.091 Uiso 1 1 calc R . . . .
C12 C 0.0283(4) 0.7299(4) 0.6988(3) 0.0908(12) Uani 1 1 d . . . . .
H12 H 0.011523 0.795255 0.720633 0.109 Uiso 1 1 calc R . . . .
C13 C -0.0277(4) 0.6507(4) 0.7385(3) 0.0955(13) Uani 1 1 d . . . . .
H13 H -0.081871 0.663080 0.787836 0.115 Uiso 1 1 calc R . . . .
C14 C -0.0047(3) 0.5538(3) 0.7064(3) 0.0756(10) Uani 1 1 d . . . . .
H14 H -0.044433 0.500772 0.733446 0.091 Uiso 1 1 calc R . . . .
C15 C 0.2915(5) 0.7484(3) 0.9424(3) 0.0824(11) Uani 1 1 d . U . . .
F151 F 0.1979(11) 0.6628(9) 0.9234(9) 0.129(4) Uani 0.61(2) 1 d . U P A 1
F152 F 0.253(2) 0.8217(7) 0.9931(9) 0.153(6) Uani 0.61(2) 1 d . U P A 1
F153 F 0.3904(11) 0.7301(14) 1.0013(7) 0.145(4) Uani 0.61(2) 1 d . U P A 1
F154 F 0.249(3) 0.6578(10) 0.9429(15) 0.152(8) Uani 0.39(2) 1 d . U P A 2
F155 F 0.3636(17) 0.795(2) 1.0130(7) 0.139(6) Uani 0.39(2) 1 d . U P A 2
F156 F 0.1777(15) 0.7934(15) 0.9493(14) 0.118(5) Uani 0.39(2) 1 d . U P A 2
C16 C 0.3552(3) 0.7673(2) 0.8525(2) 0.0531(7) Uani 1 1 d . . . . .
C17 C 0.3715(4) 0.8648(2) 0.8370(2) 0.0669(9) Uani 1 1 d . . . . .
H17 H 0.348241 0.916916 0.882097 0.080 Uiso 1 1 calc R . . . .
C18 C 0.4218(4) 0.8864(2) 0.7553(2) 0.0606(8) Uani 1 1 d . . . . .
C19 C 0.4340(7) 0.9956(3) 0.7413(4) 0.1093(16) Uani 1 1 d . U . . .
F191 F 0.3855(19) 1.0014(8) 0.6659(8) 0.159(6) Uani 0.60(2) 1 d . U P B 1
F192 F 0.5747(9) 1.0404(7) 0.7467(14) 0.163(5) Uani 0.60(2) 1 d . U P B 1
F193 F 0.387(2) 1.0561(10) 0.8052(13) 0.172(6) Uani 0.60(2) 1 d . U P B 1
F194 F 0.450(3) 1.0641(12) 0.8129(18) 0.183(11) Uani 0.40(2) 1 d . U P B 2
F195 F 0.495(4) 1.0129(13) 0.6743(19) 0.186(13) Uani 0.40(2) 1 d . U P B 2
F196 F 0.290(3) 0.9854(16) 0.696(2) 0.222(10) Uani 0.40(2) 1 d . U P B 2
C20 C 0.3636(4) 0.7315(3) 0.3902(2) 0.0707(9) Uani 1 1 d . U . . .
F201 F 0.338(2) 0.6384(7) 0.3305(7) 0.171(7) Uani 0.514(14) 1 d . U P C 1
F202 F 0.2441(7) 0.7364(15) 0.4254(7) 0.152(5) Uani 0.514(14) 1 d . U P C 1
F203 F 0.3807(10) 0.7950(7) 0.3428(8) 0.113(4) Uani 0.514(14) 1 d . U P C 1
F204 F 0.4176(13) 0.7409(14) 0.3105(6) 0.156(6) Uani 0.486(14) 1 d . U P C 2
F205 F 0.2704(8) 0.6544(8) 0.3755(8) 0.102(4) Uani 0.486(14) 1 d . U P C 2
F206 F 0.3112(15) 0.8124(8) 0.4118(9) 0.150(6) Uani 0.486(14) 1 d . U P C 2
C21 C 0.4741(3) 0.73839(19) 0.46874(18) 0.0457(6) Uani 1 1 d . . . . .
C22 C 0.5884(3) 0.8168(2) 0.4815(2) 0.0543(7) Uani 1 1 d . . . . .
H22 H 0.591588 0.865923 0.446134 0.065 Uiso 1 1 calc R . . . .
C23 C 0.6997(3) 0.8247(2) 0.5459(2) 0.0539(7) Uani 1 1 d . . . . .
C24 C 0.8308(5) 0.9047(3) 0.5442(3) 0.0893(12) Uani 1 1 d . U . . .
F241 F 0.862(2) 0.9656(14) 0.6285(10) 0.220(9) Uani 0.547(19) 1 d . U P D 1
F242 F 0.8262(9) 0.9532(11) 0.4795(8) 0.115(4) Uani 0.547(19) 1 d . U P D 1
F243 F 0.9298(10) 0.8557(12) 0.5221(15) 0.172(6) Uani 0.547(19) 1 d . U P D 1
F244 F 0.9018(18) 0.8693(17) 0.4796(11) 0.197(8) Uani 0.453(19) 1 d . U P D 2
F245 F 0.8012(16) 0.9932(10) 0.537(2) 0.180(8) Uani 0.453(19) 1 d . U P D 2
F246 F 0.9126(13) 0.9296(12) 0.6179(10) 0.109(4) Uani 0.453(19) 1 d . U P D 2
C25 C 0.6783(4) 0.5117(3) 0.9132(2) 0.0614(7) Uani 1 1 d . U . . .
F251 F 0.774(2) 0.4651(16) 0.8750(16) 0.112(4) Uani 0.54(4) 1 d . U P E 1
F252 F 0.702(3) 0.5325(12) 1.0042(9) 0.115(5) Uani 0.54(4) 1 d . U P E 1
F253 F 0.5653(12) 0.4355(12) 0.8897(13) 0.099(3) Uani 0.54(4) 1 d . U P E 1
C26 C 0.6663(3) 0.6023(2) 0.87004(18) 0.0463(6) Uani 1 1 d . . . . .
C27 C 0.7196(3) 0.7010(2) 0.92443(19) 0.0578(7) Uani 1 1 d . . . . .
H27 H 0.750391 0.710657 0.987900 0.069 Uiso 1 1 calc R . . . .
C28 C 0.7277(3) 0.7857(2) 0.8858(2) 0.0543(7) Uani 1 1 d . . . . .
C29 C 0.8034(6) 0.8922(3) 0.9461(3) 0.0950(13) Uani 1 1 d . U . . .
F291 F 0.711(2) 0.9537(12) 0.9569(14) 0.192(8) Uani 0.53(2) 1 d . U P F 1
F292 F 0.8992(19) 0.9346(10) 0.9013(7) 0.163(7) Uani 0.53(2) 1 d . U P F 1
F293 F 0.849(2) 0.8960(10) 1.0283(9) 0.159(7) Uani 0.53(2) 1 d . U P F 1
F294 F 0.772(3) 0.9054(12) 1.0321(9) 0.173(8) Uani 0.47(2) 1 d . U P F 2
F295 F 0.7830(19) 0.9650(8) 0.9164(9) 0.130(6) Uani 0.47(2) 1 d . U P F 2
F296 F 0.9363(10) 0.8921(11) 0.9536(19) 0.176(9) Uani 0.47(2) 1 d . U P F 2
F254 F 0.599(3) 0.4297(11) 0.8737(14) 0.113(5) Uani 0.46(4) 1 d . U P E 2
F255 F 0.8036(18) 0.502(2) 0.914(2) 0.118(5) Uani 0.46(4) 1 d . U P E 2
F256 F 0.660(2) 0.5341(15) 1.0037(10) 0.093(4) Uani 0.46(4) 1 d . U P E 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
Nd01 O1 2.3724(18) . ?
Nd01 O2 2.4271(18) . ?
Nd01 O3 2.3907(19) . ?
Nd01 O4 2.4702(17) . ?
Nd01 O5 2.4417(19) . ?
Nd01 O6 2.4483(17) . ?
Nd01 O7 2.3978(19) . ?
Nd01 O1W 2.5217(19) . ?
S1 O1 1.5201(18) . ?
S1 C1 1.804(3) . ?
S1 C8 1.815(3) . ?
O2 C16 1.244(3) . ?
O3 C18 1.244(4) . ?
O4 C21 1.266(3) . ?
O5 C23 1.241(3) . ?
O6 C26 1.251(3) . ?
O7 C28 1.238(3) . ?
O1W H1WA 0.8799 . ?
O1W H1WB 0.8815 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.506(4) . ?
C2 C3 1.373(4) . ?
C2 C7 1.374(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.493(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(6) . ?
C14 H14 0.9300 . ?
C15 F151 1.306(9) . ?
C15 F152 1.246(7) . ?
C15 F153 1.377(10) . ?
C15 F154 1.226(14) . ?
C15 F155 1.194(12) . ?
C15 F156 1.403(12) . ?
C15 C16 1.536(4) . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 C19 1.530(5) . ?
C19 F191 1.203(11) . ?
C19 F192 1.413(10) . ?
C19 F193 1.275(13) . ?
C19 F194 1.212(19) . ?
C19 F195 1.222(13) . ?
C19 F196 1.52(2) . ?
C20 F201 1.335(8) . ?
C20 F202 1.339(9) . ?
C20 F203 1.216(6) . ?
C20 F204 1.327(8) . ?
C20 F205 1.227(7) . ?
C20 F206 1.301(8) . ?
C20 C21 1.524(4) . ?
C21 C22 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C23 C24 1.536(4) . ?
C24 F241 1.300(14) . ?
C24 F242 1.271(8) . ?
C24 F243 1.322(13) . ?
C24 F244 1.278(14) . ?
C24 F245 1.327(12) . ?
C24 F246 1.254(13) . ?
C25 F251 1.335(13) . ?
C25 F252 1.288(12) . ?
C25 F253 1.344(11) . ?
C25 C26 1.530(4) . ?
C25 F254 1.233(15) . ?
C25 F255 1.293(17) . ?
C25 F256 1.315(12) . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(4) . ?
C28 C29 1.538(4) . ?
C29 F291 1.365(13) . ?
C29 F292 1.302(11) . ?
C29 F293 1.247(10) . ?
C29 F294 1.289(14) . ?
C29 F295 1.218(11) . ?
C29 F296 1.335(11) . ?

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 Nd01 O2 80.47(6) . . ?
O1 Nd01 O3 118.66(7) . . ?
O1 Nd01 O4 76.10(6) . . ?
O1 Nd01 O5 136.51(7) . . ?
O1 Nd01 O6 80.93(6) . . ?
O1 Nd01 O7 146.48(7) . . ?
O1 Nd01 O1W 76.39(7) . . ?
O2 Nd01 O4 119.71(7) . . ?
O2 Nd01 O5 140.07(7) . . ?
O2 Nd01 O6 75.88(6) . . ?
O2 Nd01 O1W 142.47(6) . . ?
O3 Nd01 O2 70.11(6) . . ?
O3 Nd01 O4 74.25(6) . . ?
O3 Nd01 O5 76.74(7) . . ?
O3 Nd01 O6 136.08(6) . . ?
O3 Nd01 O7 76.45(7) . . ?
O3 Nd01 O1W 147.37(6) . . ?
O4 Nd01 O1W 82.76(6) . . ?
O5 Nd01 O4 69.52(6) . . ?
O5 Nd01 O6 117.42(7) . . ?
O5 Nd01 O1W 73.64(7) . . ?
O6 Nd01 O4 148.94(6) . . ?
O6 Nd01 O1W 71.62(6) . . ?
O7 Nd01 O2 77.33(7) . . ?
O7 Nd01 O4 137.08(6) . . ?
O7 Nd01 O5 73.74(7) . . ?
O7 Nd01 O6 69.54(6) . . ?
O7 Nd01 O1W 107.51(7) . . ?
O1 S1 C1 105.92(12) . . ?
O1 S1 C8 105.07(13) . . ?
C1 S1 C8 102.17(15) . . ?
S1 O1 Nd01 155.48(11) . . ?
C16 O2 Nd01 133.12(18) . . ?
C18 O3 Nd01 133.77(18) . . ?
C21 O4 Nd01 129.43(16) . . ?
C23 O5 Nd01 131.98(19) . . ?
C26 O6 Nd01 134.26(17) . . ?
C28 O7 Nd01 136.20(19) . . ?
Nd01 O1W H1WA 110.4 . . ?
Nd01 O1W H1WB 111.2 . . ?
H1WA O1W H1WB 108.2 . . ?
S1 C1 H1A 109.7 . . ?
S1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 S1 109.74(19) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 118.8(3) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
S1 C8 H8A 108.6 . . ?
S1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 S1 114.54(19) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 121.1(3) . . ?
C14 C9 C10 118.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
F151 C15 F153 103.6(7) . . ?
F151 C15 C16 111.2(6) . . ?
F152 C15 F151 112.4(9) . . ?
F152 C15 F153 103.4(7) . . ?
F152 C15 C16 116.9(5) . . ?
F153 C15 C16 108.0(5) . . ?
F154 C15 F156 105.8(13) . . ?
F154 C15 C16 115.7(8) . . ?
F155 C15 F154 111.9(12) . . ?
F155 C15 F156 102.9(9) . . ?
F155 C15 C16 112.2(7) . . ?
F156 C15 C16 107.1(7) . . ?
O2 C16 C15 114.4(3) . . ?
O2 C16 C17 127.9(3) . . ?
C17 C16 C15 117.7(3) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
O3 C18 C17 127.7(3) . . ?
O3 C18 C19 113.8(3) . . ?
C17 C18 C19 118.5(3) . . ?
F191 C19 C18 115.9(7) . . ?
F191 C19 F192 105.6(8) . . ?
F191 C19 F193 107.2(11) . . ?
F192 C19 C18 107.2(5) . . ?
F193 C19 C18 114.8(8) . . ?
F193 C19 F192 105.2(10) . . ?
F194 C19 C18 116.1(12) . . ?
F194 C19 F195 118.0(16) . . ?
F194 C19 F196 106.1(16) . . ?
F195 C19 C18 114.9(6) . . ?
F195 C19 F196 97.5(14) . . ?
F196 C19 C18 99.8(9) . . ?
F201 C20 F202 103.6(8) . . ?
F201 C20 C21 109.9(6) . . ?
F202 C20 C21 110.7(4) . . ?
F203 C20 F201 107.3(6) . . ?
F203 C20 F202 105.3(7) . . ?
F203 C20 C21 118.9(4) . . ?
F204 C20 C21 111.0(6) . . ?
F205 C20 F204 110.7(7) . . ?
F205 C20 F206 108.2(7) . . ?
F205 C20 C21 114.8(4) . . ?
F206 C20 F204 102.6(8) . . ?
F206 C20 C21 108.8(4) . . ?
O4 C21 C20 114.5(2) . . ?
O4 C21 C22 128.0(3) . . ?
C22 C21 C20 117.5(2) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(2) . . ?
C23 C22 H22 119.1 . . ?
O5 C23 C22 127.5(3) . . ?
O5 C23 C24 114.6(3) . . ?
C22 C23 C24 117.8(3) . . ?
F241 C24 C23 108.1(8) . . ?
F241 C24 F243 109.5(11) . . ?
F242 C24 C23 114.8(5) . . ?
F242 C24 F241 112.9(9) . . ?
F242 C24 F243 102.8(7) . . ?
F243 C24 C23 108.6(7) . . ?
F244 C24 C23 111.0(7) . . ?
F244 C24 F245 113.2(11) . . ?
F245 C24 C23 110.4(8) . . ?
F246 C24 C23 115.2(7) . . ?
F246 C24 F244 103.1(10) . . ?
F246 C24 F245 103.6(11) . . ?
F251 C25 F253 102.2(11) . . ?
F251 C25 C26 110.6(8) . . ?
F252 C25 F251 108.6(10) . . ?
F252 C25 F253 106.3(11) . . ?
F252 C25 C26 116.3(8) . . ?
F253 C25 C26 111.8(8) . . ?
F254 C25 C26 114.4(9) . . ?
F254 C25 F255 111.4(11) . . ?
F254 C25 F256 108.7(14) . . ?
F255 C25 C26 108.4(10) . . ?
F255 C25 F256 103.1(13) . . ?
F256 C25 C26 110.2(9) . . ?
O6 C26 C25 114.1(2) . . ?
O6 C26 C27 127.7(3) . . ?
C27 C26 C25 118.0(2) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(2) . . ?
C28 C27 H27 119.5 . . ?
O7 C28 C27 127.7(3) . . ?
O7 C28 C29 113.6(3) . . ?
C27 C28 C29 118.6(3) . . ?
F291 C29 C28 107.1(8) . . ?
F292 C29 C28 110.7(6) . . ?
F292 C29 F291 106.5(9) . . ?
F293 C29 C28 116.6(7) . . ?
F293 C29 F291 104.9(10) . . ?
F293 C29 F292 110.3(9) . . ?
F294 C29 C28 110.8(9) . . ?
F294 C29 F296 104.1(10) . . ?
F295 C29 C28 114.9(6) . . ?
F295 C29 F294 108.0(10) . . ?
F295 C29 F296 111.2(10) . . ?
F296 C29 C28 107.4(6) . . ?

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
Nd01 O2 C16 C15 -163.3(3) . . . . ?
Nd01 O2 C16 C17 16.2(5) . . . . ?
Nd01 O3 C18 C17 -21.4(6) . . . . ?
Nd01 O3 C18 C19 158.6(3) . . . . ?
Nd01 O4 C21 C20 -155.4(2) . . . . ?
Nd01 O4 C21 C22 26.0(4) . . . . ?
Nd01 O5 C23 C22 -21.9(5) . . . . ?
Nd01 O5 C23 C24 160.5(3) . . . . ?
Nd01 O6 C26 C25 171.42(19) . . . . ?
Nd01 O6 C26 C27 -11.9(5) . . . . ?
Nd01 O7 C28 C27 14.4(5) . . . . ?
Nd01 O7 C28 C29 -168.7(3) . . . . ?
S1 C1 C2 C3 -119.5(3) . . . . ?
S1 C1 C2 C7 60.0(3) . . . . ?
S1 C8 C9 C10 76.6(3) . . . . ?
S1 C8 C9 C14 -103.8(3) . . . . ?
O1 S1 C1 C2 178.3(2) . . . . ?
O1 S1 C8 C9 -45.4(3) . . . . ?
O2 C16 C17 C18 3.8(6) . . . . ?
O3 C18 C19 F191 49.9(12) . . . . ?
O3 C18 C19 F192 -67.7(10) . . . . ?
O3 C18 C19 F193 175.7(12) . . . . ?
O3 C18 C19 F194 -152.6(19) . . . . ?
O3 C18 C19 F195 -9(2) . . . . ?
O3 C18 C19 F196 93.9(15) . . . . ?
O4 C21 C22 C23 3.9(5) . . . . ?
O5 C23 C24 F241 -58.5(15) . . . . ?
O5 C23 C24 F242 174.6(9) . . . . ?
O5 C23 C24 F243 60.2(10) . . . . ?
O5 C23 C24 F244 95.3(15) . . . . ?
O5 C23 C24 F245 -138.3(15) . . . . ?
O5 C23 C24 F246 -21.4(11) . . . . ?
O6 C26 C27 C28 -4.8(5) . . . . ?
O7 C28 C29 F291 63.3(13) . . . . ?
O7 C28 C29 F292 -52.4(13) . . . . ?
O7 C28 C29 F293 -179.6(13) . . . . ?
O7 C28 C29 F294 140.0(13) . . . . ?
O7 C28 C29 F295 17.3(13) . . . . ?
O7 C28 C29 F296 -107.0(15) . . . . ?
C1 S1 O1 Nd01 7.6(3) . . . . ?
C1 S1 C8 C9 65.0(3) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
C1 C2 C7 C6 -177.3(3) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C2 C7 C6 2.1(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C5 C6 C7 C2 -0.6(7) . . . . ?
C7 C2 C3 C4 -2.0(6) . . . . ?
C8 S1 O1 Nd01 115.3(3) . . . . ?
C8 S1 C1 C2 68.5(2) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C8 C9 C14 C13 179.7(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C9 0.9(6) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C15 C16 C17 C18 -176.7(4) . . . . ?
F151 C15 C16 O2 -46.3(9) . . . . ?
F151 C15 C16 C17 134.1(8) . . . . ?
F152 C15 C16 O2 -177.2(13) . . . . ?
F152 C15 C16 C17 3.2(14) . . . . ?
F153 C15 C16 O2 66.7(9) . . . . ?
F153 C15 C16 C17 -112.8(9) . . . . ?
F154 C15 C16 O2 -17.4(18) . . . . ?
F154 C15 C16 C17 163.1(18) . . . . ?
F155 C15 C16 O2 112.7(16) . . . . ?
F155 C15 C16 C17 -66.9(17) . . . . ?
F156 C15 C16 O2 -135.1(10) . . . . ?
F156 C15 C16 C17 45.4(11) . . . . ?
C16 C17 C18 O3 -1.5(6) . . . . ?
C16 C17 C18 C19 178.5(4) . . . . ?
C17 C18 C19 F191 -130.1(11) . . . . ?
C17 C18 C19 F192 112.3(10) . . . . ?
C17 C18 C19 F193 -4.3(14) . . . . ?
C17 C18 C19 F194 27(2) . . . . ?
C17 C18 C19 F195 171(2) . . . . ?
C17 C18 C19 F196 -86.1(16) . . . . ?
C20 C21 C22 C23 -174.6(3) . . . . ?
F201 C20 C21 O4 -54.8(10) . . . . ?
F201 C20 C21 C22 123.9(10) . . . . ?
F202 C20 C21 O4 59.0(9) . . . . ?
F202 C20 C21 C22 -122.2(9) . . . . ?
F203 C20 C21 O4 -178.9(9) . . . . ?
F203 C20 C21 C22 -0.2(10) . . . . ?
F204 C20 C21 O4 -132.2(9) . . . . ?
F204 C20 C21 C22 46.6(10) . . . . ?
F205 C20 C21 O4 -5.8(9) . . . . ?
F205 C20 C21 C22 173.0(8) . . . . ?
F206 C20 C21 O4 115.6(10) . . . . ?
F206 C20 C21 C22 -65.6(10) . . . . ?
C21 C22 C23 O5 -6.7(5) . . . . ?
C21 C22 C23 C24 170.8(3) . . . . ?
C22 C23 C24 F241 123.7(14) . . . . ?
C22 C23 C24 F242 -3.3(10) . . . . ?
C22 C23 C24 F243 -117.6(9) . . . . ?
C22 C23 C24 F244 -82.5(15) . . . . ?
C22 C23 C24 F245 43.9(16) . . . . ?
C22 C23 C24 F246 160.8(10) . . . . ?
C25 C26 C27 C28 171.8(3) . . . . ?
F251 C25 C26 O6 71.3(13) . . . . ?
F251 C25 C26 C27 -105.8(13) . . . . ?
F252 C25 C26 O6 -164.2(14) . . . . ?
F252 C25 C26 C27 18.8(14) . . . . ?
F253 C25 C26 O6 -41.8(9) . . . . ?
F253 C25 C26 C27 141.1(9) . . . . ?
C26 C27 C28 O7 4.0(5) . . . . ?
C26 C27 C28 C29 -172.8(4) . . . . ?
C27 C28 C29 F291 -119.5(12) . . . . ?
C27 C28 C29 F292 124.9(12) . . . . ?
C27 C28 C29 F293 -2.4(14) . . . . ?
C27 C28 C29 F294 -42.8(14) . . . . ?
C27 C28 C29 F295 -165.5(12) . . . . ?
C27 C28 C29 F296 70.3(15) . . . . ?
F254 C25 C26 O6 -21.9(17) . . . . ?
F254 C25 C26 C27 161.1(17) . . . . ?
F255 C25 C26 O6 103.1(16) . . . . ?
F255 C25 C26 C27 -74.0(16) . . . . ?
F256 C25 C26 O6 -144.8(10) . . . . ?
F256 C25 C26 C27 38.2(10) . . . . ?

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

data_mo_nd_hf_t_a
_database_code_depnum_ccdc_archive 'CCDC 1881480'
loop_
_audit_author_name
_audit_author_address
'zubair ahmed'
;department of physics, PUC -RIO
Brazil
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 F18 Nd O8 P2'
_chemical_formula_sum            'C51 H33 F18 Nd O8 P2'
_chemical_formula_weight         1321.95
_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'
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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1817(7)
_cell_length_b                   13.6362(6)
_cell_length_c                   30.7235(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.6330(18)
_cell_angle_gamma                90
_cell_volume                     5522.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.9050.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.1100
0.00 -1.00 -1.00 0.0680
1.00 0.00 1.00 0.0230
-1.00 0.00 -1.00 0.0740
-1.00 0.00 1.00 0.0440
1.00 0.00 -1.00 0.0260
0.00 0.00 -1.00 0.0580
0.00 0.00 1.00 0.0490

_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            178794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9664
_reflns_number_total             11348
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00219(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         11348
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+4.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 F33, C01D, F32, F34, F35, F31, F36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F24)=Sof(F26)=Sof(F25)=1-FVAR(1)
 Sof(F21)=Sof(F23)=Sof(F22)=FVAR(1)
 Sof(F36)=Sof(F35)=Sof(F34)=1-FVAR(2)
 Sof(F32)=Sof(F31)=Sof(F33)=FVAR(2)
 Sof(F0AA)=Sof(F2AA)=Sof(F1AA)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F5)=FVAR(3)
 Sof(F6)=Sof(F8)=Sof(F9)=1-FVAR(4)
 Sof(F00H)=Sof(F00I)=Sof(F00L)=FVAR(4)
 Sof(F3)=Sof(F4)=Sof(F10)=1-FVAR(5)
 Sof(F00F)=Sof(F00V)=Sof(F00Z)=FVAR(5)
 Sof(F7)=Sof(F11)=Sof(F12)=1-FVAR(6)
 Sof(F00J)=Sof(F00O)=Sof(F012)=FVAR(6)
4.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00P(H00P), C00W(H00W), C00Y(H00Y), C010(H010),
 C013(H013), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01A),
 C01C(H01C), C01E(H01E), C01F(H01F), C01H(H01H), C01J(H01J), C01K(H01K),
 C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C021(H021), C025(H025)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd01 Nd 0.25713(2) 0.31584(2) 0.60415(2) 0.04139(6) Uani 1 1 d . . . . .
P002 P 0.23897(6) 0.49652(5) 0.69553(2) 0.04726(17) Uani 1 1 d . . . . .
P003 P 0.22871(5) 0.05172(5) 0.56990(2) 0.04402(16) Uani 1 1 d . . . . .
O004 O 0.20950(15) 0.15659(12) 0.58108(6) 0.0523(5) Uani 1 1 d . . . . .
O005 O 0.10956(14) 0.28559(15) 0.65123(6) 0.0567(5) Uani 1 1 d . . . . .
O006 O 0.27816(14) 0.42085(14) 0.66478(6) 0.0525(5) Uani 1 1 d . . . . .
O007 O 0.29370(16) 0.48046(14) 0.57647(6) 0.0569(5) Uani 1 1 d . . . . .
O008 O 0.31777(15) 0.20008(14) 0.65994(6) 0.0593(5) Uani 1 1 d . . . . .
O009 O 0.29749(16) 0.31006(14) 0.52614(6) 0.0586(5) Uani 1 1 d . . . . .
O00A O 0.09840(15) 0.35494(15) 0.56576(7) 0.0610(5) Uani 1 1 d . . . . .
O00B O 0.44123(15) 0.31501(17) 0.60766(7) 0.0644(5) Uani 1 1 d . . . . .
C00C C 0.1837(2) 0.0272(2) 0.51572(9) 0.0548(7) Uani 1 1 d . . . . .
C00D C 0.3128(2) 0.6069(2) 0.69289(9) 0.0576(7) Uani 1 1 d . . . . .
C00E C 0.3614(2) 0.0228(2) 0.57079(8) 0.0482(6) Uani 1 1 d . . . . .
F00F F 0.3406(10) 0.1255(7) 0.7437(3) 0.125(4) Uani 0.717(18) 1 d . . P A 1
C00G C 0.3119(2) 0.3718(2) 0.49702(9) 0.0573(7) Uani 1 1 d . . . . .
F00H F 0.241(3) 0.272(4) 0.4432(6) 0.256(18) Uani 0.36(2) 1 d . . P B 1
F00I F 0.315(2) 0.3900(14) 0.4201(4) 0.131(8) Uani 0.36(2) 1 d . . P B 1
F00J F 0.3424(16) 0.6740(13) 0.5079(6) 0.117(5) Uani 0.55(4) 1 d . . P C 1
C00K C 0.0843(3) 0.5458(2) 0.63958(10) 0.0630(8) Uani 1 1 d . . . . .
H00K H 0.1342 0.5430 0.6184 0.076 Uiso 1 1 calc R . . . .
F00L F 0.393(3) 0.266(2) 0.4519(8) 0.215(13) Uani 0.36(2) 1 d . . P B 1
C00M C 0.2064(3) -0.0586(3) 0.49373(11) 0.0794(10) Uani 1 1 d . . . . .
H00M H 0.2469 -0.1063 0.5068 0.095 Uiso 1 1 calc R . . . .
C00N C 0.0067(2) 0.3365(2) 0.57152(11) 0.0652(8) Uani 1 1 d . . . . .
F00O F 0.277(2) 0.6739(8) 0.5666(9) 0.146(7) Uani 0.55(4) 1 d . . P C 1
C00P C 0.4074(3) 0.6036(3) 0.67522(12) 0.0781(10) Uani 1 1 d . . . . .
H00P H 0.4317 0.5451 0.6638 0.094 Uiso 1 1 calc R . . . .
C00Q C 0.3184(2) 0.5172(2) 0.54113(10) 0.0559(7) Uani 1 1 d . . . . .
C00R C 0.1099(2) 0.5287(2) 0.68259(9) 0.0524(7) Uani 1 1 d . . . . .
C00S C 0.0163(2) 0.2805(2) 0.64575(10) 0.0580(7) Uani 1 1 d . . . . .
C00T C 0.2433(2) 0.4516(2) 0.75046(9) 0.0522(7) Uani 1 1 d . . . . .
C00U C 0.1653(2) -0.0279(2) 0.60710(9) 0.0518(7) Uani 1 1 d . . . . .
F00V F 0.3539(12) 0.0196(4) 0.6953(3) 0.146(5) Uani 0.717(18) 1 d . . P A 1
C00W C 0.2255(3) 0.3541(3) 0.75699(11) 0.0826(11) Uani 1 1 d . . . . .
H00W H 0.2122 0.3134 0.7333 0.099 Uiso 1 1 calc R . . . .
C00X C 0.3052(5) 0.3291(4) 0.45029(13) 0.0925(13) Uani 1 1 d . . . . .
C00Y C 0.4016(3) -0.0586(3) 0.59104(12) 0.0779(10) Uani 1 1 d . . . . .
H00Y H 0.3593 -0.1017 0.6057 0.093 Uiso 1 1 calc R . . . .
F00Z F 0.4828(6) 0.0752(9) 0.7284(3) 0.135(4) Uani 0.717(18) 1 d . . P A 1
C010 C 0.0662(4) -0.1445(4) 0.66618(19) 0.1160(18) Uani 1 1 d . . . . .
H010 H 0.0323 -0.1836 0.6861 0.139 Uiso 1 1 calc R . . . .
C011 C 0.4008(3) 0.1779(2) 0.67637(10) 0.0610(8) Uani 1 1 d . . . . .
F012 F 0.4338(15) 0.6350(13) 0.5633(7) 0.138(5) Uani 0.55(4) 1 d . . P C 1
C013 C -0.0139(3) 0.5668(2) 0.62767(12) 0.0768(10) Uani 1 1 d . . . . .
H013 H -0.0301 0.5781 0.5986 0.092 Uiso 1 1 calc R . . . .
F32 F -0.0556(11) 0.4604(9) 0.5262(5) 0.135(4) Uani 0.418(15) 1 d . U P D 1
C015 C 0.4261(2) 0.0863(2) 0.54976(11) 0.0645(8) Uani 1 1 d . . . . .
H015 H 0.4003 0.1418 0.5360 0.077 Uiso 1 1 calc R . . . .
C016 C 0.2464(3) 0.3750(4) 0.83334(13) 0.0981(14) Uani 1 1 d . . . . .
H016 H 0.2474 0.3491 0.8613 0.118 Uiso 1 1 calc R . . . .
C017 C 0.2632(3) 0.5105(3) 0.78589(10) 0.0787(10) Uani 1 1 d . . . . .
H017 H 0.2761 0.5770 0.7819 0.094 Uiso 1 1 calc R . . . .
C018 C 0.5289(3) 0.0677(3) 0.54909(12) 0.0783(10) Uani 1 1 d . . . . .
H018 H 0.5723 0.1110 0.5352 0.094 Uiso 1 1 calc R . . . .
C019 C 0.3951(4) 0.0986(3) 0.71158(14) 0.0852(11) Uani 1 1 d . . . . .
C01A C 0.5044(3) -0.0764(3) 0.58960(13) 0.0958(13) Uani 1 1 d . . . . .
H01A H 0.5311 -0.1319 0.6031 0.115 Uiso 1 1 calc R . . . .
C01B C 0.5064(2) 0.2821(3) 0.63281(12) 0.0753(10) Uani 1 1 d . . . . .
C01C C -0.0389(2) 0.3015(2) 0.60854(12) 0.0717(9) Uani 1 1 d . . . . .
H01C H -0.1088 0.2919 0.6084 0.086 Uiso 1 1 calc R . . . .
C01D C -0.0610(4) 0.3566(4) 0.5316(2) 0.1048(14) Uani 1 1 d . U . . .
C01E C 0.4944(3) 0.2158(3) 0.66625(12) 0.0849(11) Uani 1 1 d . . . . .
H01E H 0.5510 0.1961 0.6824 0.102 Uiso 1 1 calc R . . . .
C01F C 0.5667(3) -0.0140(3) 0.56874(12) 0.0832(11) Uani 1 1 d . . . . .
H01F H 0.6360 -0.0269 0.5678 0.100 Uiso 1 1 calc R . . . .
F31 F -0.0036(12) 0.3625(12) 0.4931(4) 0.146(4) Uani 0.418(15) 1 d . U P D 1
C01H C 0.2774(3) 0.6949(2) 0.70987(13) 0.0882(11) Uani 1 1 d . . . . .
H01H H 0.2128 0.6984 0.7217 0.106 Uiso 1 1 calc R . . . .
C01I C -0.0429(3) 0.2461(4) 0.68549(15) 0.0865(11) Uani 1 1 d . . . . .
C01J C 0.4672(4) 0.6873(4) 0.67434(14) 0.1030(14) Uani 1 1 d . . . . .
H01J H 0.5312 0.6851 0.6620 0.124 Uiso 1 1 calc R . . . .
C01K C 0.3274(3) 0.4716(2) 0.50147(10) 0.0669(8) Uani 1 1 d . . . . .
H01K H 0.3442 0.5086 0.4772 0.080 Uiso 1 1 calc R . . . .
C01L C 0.1677(4) -0.0725(4) 0.45177(16) 0.1167(19) Uani 1 1 d . . . . .
H01L H 0.1819 -0.1302 0.4369 0.140 Uiso 1 1 calc R . . . .
C01M C 0.3393(4) 0.6281(3) 0.54378(14) 0.0890(12) Uani 1 1 d . . . . .
C01N C 0.0994(4) -0.1833(3) 0.62892(19) 0.1105(16) Uani 1 1 d . . . . .
H01N H 0.0890 -0.2496 0.6232 0.133 Uiso 1 1 calc R . . . .
C01O C 0.1317(3) 0.0105(3) 0.64537(12) 0.0845(11) Uani 1 1 d . . . . .
H01O H 0.1422 0.0764 0.6516 0.101 Uiso 1 1 calc R . . . .
C01P C 0.2641(4) 0.4715(4) 0.82716(12) 0.1020(14) Uani 1 1 d . . . . .
H01P H 0.2771 0.5118 0.8510 0.122 Uiso 1 1 calc R . . . .
F33 F -0.1186(16) 0.2810(12) 0.5210(5) 0.173(7) Uani 0.418(15) 1 d . U P D 1
C01R C 0.2272(4) 0.3157(3) 0.79865(13) 0.1046(14) Uani 1 1 d . . . . .
H01R H 0.2152 0.2492 0.8029 0.126 Uiso 1 1 calc R . . . .
C01S C 0.3387(5) 0.7771(3) 0.70910(17) 0.1143(16) Uani 1 1 d . . . . .
H01S H 0.3155 0.8359 0.7207 0.137 Uiso 1 1 calc R . . . .
C01T C 0.1488(3) -0.1259(2) 0.59894(13) 0.0841(11) Uani 1 1 d . . . . .
H01T H 0.1711 -0.1535 0.5731 0.101 Uiso 1 1 calc R . . . .
C01U C 0.1097(4) -0.0028(6) 0.43241(16) 0.136(3) Uani 1 1 d . . . . .
H01U H 0.0841 -0.0130 0.4044 0.163 Uiso 1 1 calc R . . . .
C01V C 0.1254(3) 0.0968(3) 0.49559(12) 0.0905(12) Uani 1 1 d . . . . .
H01V H 0.1099 0.1548 0.5100 0.109 Uiso 1 1 calc R . . . .
C01W C 0.0892(4) 0.0807(5) 0.45345(16) 0.132(2) Uani 1 1 d . . . . .
H01W H 0.0502 0.1287 0.4397 0.158 Uiso 1 1 calc R . . . .
C01X C -0.0875(3) 0.5712(3) 0.65814(15) 0.0943(13) Uani 1 1 d . . . . .
H01X H -0.1542 0.5842 0.6498 0.113 Uiso 1 1 calc R . . . .
C01Y C 0.0821(4) -0.0484(4) 0.67470(15) 0.1220(18) Uani 1 1 d . . . . .
H01Y H 0.0593 -0.0217 0.7007 0.146 Uiso 1 1 calc R . . . .
C01Z C 0.4323(5) 0.7726(4) 0.69155(17) 0.1132(17) Uani 1 1 d . . . . .
H01Z H 0.4731 0.8282 0.6913 0.136 Uiso 1 1 calc R . . . .
C021 C -0.0637(3) 0.5567(4) 0.70080(15) 0.1159(17) Uani 1 1 d . . . . .
H021 H -0.1138 0.5615 0.7218 0.139 Uiso 1 1 calc R . . . .
F21 F -0.1330(8) 0.278(2) 0.6897(5) 0.155(9) Uani 0.47(3) 1 d . . P E 1
F23 F -0.0012(10) 0.269(2) 0.7232(3) 0.136(7) Uani 0.47(3) 1 d . . P E 1
C025 C 0.0355(3) 0.5346(3) 0.71317(12) 0.0907(12) Uani 1 1 d . . . . .
H025 H 0.0513 0.5237 0.7423 0.109 Uiso 1 1 calc R . . . .
F22 F -0.052(2) 0.1500(9) 0.6857(7) 0.154(10) Uani 0.47(3) 1 d . . P E 1
F24 F -0.088(2) 0.3167(9) 0.7028(7) 0.192(11) Uani 0.53(3) 1 d . . P E -1
F26 F 0.0156(7) 0.2012(17) 0.7123(6) 0.135(7) Uani 0.53(3) 1 d . . P E -1
F25 F -0.1126(15) 0.1826(17) 0.6741(4) 0.158(8) Uani 0.53(3) 1 d . . P E -1
C7 C 0.6140(4) 0.3186(9) 0.6232(3) 0.137(3) Uani 1 1 d . . . . .
F1 F 0.6322(10) 0.319(3) 0.5828(4) 0.198(13) Uani 0.53(4) 1 d . . P F 2
F2 F 0.6836(9) 0.265(3) 0.6427(11) 0.237(18) Uani 0.53(4) 1 d . . P F 2
F5 F 0.6224(16) 0.399(3) 0.6383(12) 0.239(14) Uani 0.53(4) 1 d . . P F 2
F36 F -0.0377(7) 0.3108(11) 0.4993(3) 0.147(4) Uani 0.582(15) 1 d . U P D -1
F35 F -0.1612(3) 0.3457(9) 0.5418(3) 0.136(4) Uani 0.582(15) 1 d . U P D -1
F34 F -0.0957(10) 0.4354(10) 0.5279(4) 0.161(3) Uani 0.582(15) 1 d . U P D -1
F0AA F 0.6139(16) 0.411(2) 0.6071(14) 0.208(17) Uani 0.47(4) 1 d . . P F 1
F2AA F 0.6691(18) 0.260(2) 0.6066(18) 0.26(2) Uani 0.47(4) 1 d . . P F 1
F1AA F 0.6616(15) 0.348(3) 0.6611(7) 0.181(10) Uani 0.47(4) 1 d . . P F 1
F6 F 0.3613(15) 0.3801(11) 0.4232(4) 0.169(6) Uani 0.64(2) 1 d . . P B 2
F8 F 0.2072(7) 0.3223(8) 0.4384(3) 0.136(4) Uani 0.64(2) 1 d . . P B 2
F9 F 0.3425(11) 0.2420(7) 0.4476(3) 0.113(4) Uani 0.64(2) 1 d . . P B 2
F3 F 0.306(2) 0.065(4) 0.7193(13) 0.204(19) Uani 0.283(18) 1 d . . P A 2
F4 F 0.409(5) 0.138(2) 0.7492(6) 0.215(19) Uani 0.283(18) 1 d . . P A 2
F7 F 0.381(4) 0.661(2) 0.5077(8) 0.161(9) Uani 0.45(4) 1 d . . P C 2
F10 F 0.459(3) 0.033(2) 0.7087(18) 0.22(2) Uani 0.283(18) 1 d . . P A 2
F11 F 0.2443(16) 0.6711(13) 0.5497(7) 0.149(7) Uani 0.45(4) 1 d . . P C 2
F12 F 0.386(3) 0.6574(11) 0.5771(6) 0.120(8) Uani 0.45(4) 1 d . . P C 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
Nd01 O004 2.3670(17) . ?
Nd01 O005 2.4715(19) . ?
Nd01 O006 2.3634(17) . ?
Nd01 O007 2.4503(19) . ?
Nd01 O008 2.4574(19) . ?
Nd01 O009 2.4621(18) . ?
Nd01 O00A 2.449(2) . ?
Nd01 O00B 2.428(2) . ?
P002 O006 1.4950(18) . ?
P002 C00D 1.795(3) . ?
P002 C00R 1.798(3) . ?
P002 C00T 1.795(3) . ?
P003 O004 1.4929(18) . ?
P003 C00C 1.793(3) . ?
P003 C00E 1.792(3) . ?
P003 C00U 1.790(3) . ?
O005 C00S 1.241(3) . ?
O007 C00Q 1.242(3) . ?
O008 C011 1.237(3) . ?
O009 C00G 1.244(3) . ?
O00A C00N 1.249(4) . ?
O00B C01B 1.233(4) . ?
C00C C00M 1.385(4) . ?
C00C C01V 1.365(5) . ?
C00D C00P 1.366(5) . ?
C00D C01H 1.391(5) . ?
C00E C00Y 1.376(4) . ?
C00E C015 1.382(4) . ?
F00F C019 1.281(8) . ?
C00G C00X 1.551(5) . ?
C00G C01K 1.383(4) . ?
F00H C00X 1.168(16) . ?
F00I C00X 1.255(17) . ?
F00J C01M 1.270(17) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.380(4) . ?
C00K C013 1.371(4) . ?
F00L C00X 1.44(3) . ?
C00M H00M 0.9300 . ?
C00M C01L 1.394(6) . ?
C00N C01C 1.378(5) . ?
C00N C01D 1.532(5) . ?
F00O C01M 1.253(13) . ?
C00P H00P 0.9300 . ?
C00P C01J 1.389(5) . ?
C00Q C01K 1.374(4) . ?
C00Q C01M 1.539(5) . ?
C00R C025 1.368(4) . ?
C00S C01C 1.379(4) . ?
C00S C01I 1.530(5) . ?
C00T C00W 1.365(4) . ?
C00T C017 1.376(4) . ?
C00U C01O 1.366(4) . ?
C00U C01T 1.376(4) . ?
F00V C019 1.304(7) . ?
C00W H00W 0.9300 . ?
C00W C01R 1.383(5) . ?
C00X F6 1.317(13) . ?
C00X F8 1.342(11) . ?
C00X F9 1.288(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.378(5) . ?
F00Z C019 1.301(8) . ?
C010 H010 0.9300 . ?
C010 C01N 1.339(7) . ?
C010 C01Y 1.353(7) . ?
C011 C019 1.532(5) . ?
C011 C01E 1.377(5) . ?
F012 C01M 1.380(13) . ?
C013 H013 0.9300 . ?
C013 C01X 1.357(5) . ?
F32 C01D 1.428(14) . ?
F32 F34 0.633(15) . ?
C015 H015 0.9300 . ?
C015 C018 1.378(4) . ?
C016 H016 0.9300 . ?
C016 C01P 1.349(6) . ?
C016 C01R 1.360(6) . ?
C017 H017 0.9300 . ?
C017 C01P 1.376(5) . ?
C018 H018 0.9300 . ?
C018 C01F 1.359(5) . ?
C019 F3 1.282(18) . ?
C019 F4 1.29(2) . ?
C019 F10 1.24(2) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.350(5) . ?
C01B C01E 1.379(5) . ?
C01B C7 1.535(7) . ?
C01C H01C 0.9300 . ?
C01D F31 1.415(15) . ?
C01D F33 1.319(10) . ?
C01D F36 1.216(9) . ?
C01D F35 1.369(7) . ?
C01D F34 1.173(12) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
F31 F36 0.859(13) . ?
C01H H01H 0.9300 . ?
C01H C01S 1.382(6) . ?
C01I F21 1.271(11) . ?
C01I F23 1.316(11) . ?
C01I F22 1.316(13) . ?
C01I F24 1.256(11) . ?
C01I F26 1.279(9) . ?
C01I F25 1.307(11) . ?
C01J H01J 0.9300 . ?
C01J C01Z 1.359(7) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01U 1.352(8) . ?
C01M F7 1.32(3) . ?
C01M F11 1.40(2) . ?
C01M F12 1.254(11) . ?
C01N H01N 0.9300 . ?
C01N C01T 1.378(5) . ?
C01O H01O 0.9300 . ?
C01O C01Y 1.377(5) . ?
C01P H01P 0.9300 . ?
F33 F36 1.327(14) . ?
F33 F35 1.229(18) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01Z 1.354(7) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01W 1.339(8) . ?
C01V H01V 0.9300 . ?
C01V C01W 1.392(6) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C021 1.359(6) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C021 H021 0.9300 . ?
C021 C025 1.390(5) . ?
F21 F24 0.886(18) . ?
F21 F25 1.409(19) . ?
F23 F24 1.456(19) . ?
F23 F26 1.014(13) . ?
C025 H025 0.9300 . ?
F22 F26 1.387(18) . ?
F22 F25 0.982(13) . ?
C7 F1 1.269(16) . ?
C7 F2 1.315(17) . ?
C7 F5 1.19(3) . ?
C7 F0AA 1.36(3) . ?
C7 F2AA 1.195(17) . ?
C7 F1AA 1.38(2) . ?
F35 F34 1.56(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Nd01 O005 79.30(7) . . ?
O004 Nd01 O007 142.10(6) . . ?
O004 Nd01 O008 72.71(6) . . ?
O004 Nd01 O009 74.84(7) . . ?
O004 Nd01 O00A 80.39(7) . . ?
O004 Nd01 O00B 105.70(7) . . ?
O006 Nd01 O004 145.12(6) . . ?
O006 Nd01 O005 74.10(6) . . ?
O006 Nd01 O007 72.35(6) . . ?
O006 Nd01 O008 78.75(7) . . ?
O006 Nd01 O009 139.63(7) . . ?
O006 Nd01 O00A 109.87(7) . . ?
O006 Nd01 O00B 81.91(7) . . ?
O007 Nd01 O005 121.01(7) . . ?
O007 Nd01 O008 140.07(7) . . ?
O007 Nd01 O009 69.26(6) . . ?
O008 Nd01 O005 74.73(7) . . ?
O008 Nd01 O009 125.90(7) . . ?
O009 Nd01 O005 138.10(7) . . ?
O00A Nd01 O005 69.17(7) . . ?
O00A Nd01 O007 78.68(7) . . ?
O00A Nd01 O008 138.19(7) . . ?
O00A Nd01 O009 74.38(7) . . ?
O00B Nd01 O005 139.99(7) . . ?
O00B Nd01 O007 79.59(7) . . ?
O00B Nd01 O008 69.43(7) . . ?
O00B Nd01 O009 79.42(7) . . ?
O00B Nd01 O00A 150.52(7) . . ?
O006 P002 C00D 111.04(13) . . ?
O006 P002 C00R 111.21(12) . . ?
O006 P002 C00T 110.56(12) . . ?
C00D P002 C00R 107.30(14) . . ?
C00D P002 C00T 108.48(13) . . ?
C00T P002 C00R 108.12(13) . . ?
O004 P003 C00C 109.69(13) . . ?
O004 P003 C00E 112.04(12) . . ?
O004 P003 C00U 110.67(12) . . ?
C00E P003 C00C 106.62(13) . . ?
C00U P003 C00C 109.12(14) . . ?
C00U P003 C00E 108.58(13) . . ?
P003 O004 Nd01 154.49(12) . . ?
C00S O005 Nd01 135.64(19) . . ?
P002 O006 Nd01 151.39(12) . . ?
C00Q O007 Nd01 136.63(19) . . ?
C011 O008 Nd01 136.1(2) . . ?
C00G O009 Nd01 135.60(19) . . ?
C00N O00A Nd01 135.31(19) . . ?
C01B O00B Nd01 135.9(2) . . ?
C00M C00C P003 122.6(3) . . ?
C01V C00C P003 118.0(3) . . ?
C01V C00C C00M 119.3(3) . . ?
C00P C00D P002 119.2(3) . . ?
C00P C00D C01H 119.3(3) . . ?
C01H C00D P002 121.5(3) . . ?
C00Y C00E P003 123.7(2) . . ?
C00Y C00E C015 118.7(3) . . ?
C015 C00E P003 117.6(2) . . ?
O009 C00G C00X 113.9(3) . . ?
O009 C00G C01K 128.2(3) . . ?
C01K C00G C00X 117.9(3) . . ?
C00R C00K H00K 119.6 . . ?
C013 C00K H00K 119.6 . . ?
C013 C00K C00R 120.7(3) . . ?
C00C C00M H00M 120.4 . . ?
C00C C00M C01L 119.1(4) . . ?
C01L C00M H00M 120.4 . . ?
O00A C00N C01C 128.2(3) . . ?
O00A C00N C01D 114.0(3) . . ?
C01C C00N C01D 117.8(3) . . ?
C00D C00P H00P 120.0 . . ?
C00D C00P C01J 120.1(4) . . ?
C01J C00P H00P 120.0 . . ?
O007 C00Q C01K 128.3(3) . . ?
O007 C00Q C01M 113.4(3) . . ?
C01K C00Q C01M 118.3(3) . . ?
C00K C00R P002 118.3(2) . . ?
C025 C00R P002 123.1(2) . . ?
C025 C00R C00K 118.6(3) . . ?
O005 C00S C01C 127.9(3) . . ?
O005 C00S C01I 115.0(3) . . ?
C01C C00S C01I 117.2(3) . . ?
C00W C00T P002 117.8(2) . . ?
C00W C00T C017 118.9(3) . . ?
C017 C00T P002 123.2(2) . . ?
C01O C00U P003 118.4(2) . . ?
C01O C00U C01T 118.5(3) . . ?
C01T C00U P003 123.2(3) . . ?
C00T C00W H00W 119.9 . . ?
C00T C00W C01R 120.3(4) . . ?
C01R C00W H00W 119.9 . . ?
F00H C00X C00G 117.2(8) . . ?
F00H C00X F00I 112.9(19) . . ?
F00H C00X F00L 100(2) . . ?
F00I C00X C00G 115.6(8) . . ?
F00I C00X F00L 109.2(15) . . ?
F00L C00X C00G 99.0(12) . . ?
F6 C00X C00G 111.1(7) . . ?
F6 C00X F8 114.2(9) . . ?
F8 C00X C00G 108.9(5) . . ?
F9 C00X C00G 112.9(5) . . ?
F9 C00X F6 103.2(9) . . ?
F9 C00X F8 106.6(8) . . ?
C00E C00Y H00Y 119.9 . . ?
C00E C00Y C01A 120.1(3) . . ?
C01A C00Y H00Y 119.9 . . ?
C01N C010 H010 120.1 . . ?
C01N C010 C01Y 119.8(4) . . ?
C01Y C010 H010 120.1 . . ?
O008 C011 C019 114.2(3) . . ?
O008 C011 C01E 127.3(3) . . ?
C01E C011 C019 118.4(3) . . ?
C00K C013 H013 119.8 . . ?
C01X C013 C00K 120.3(4) . . ?
C01X C013 H013 119.8 . . ?
F34 F32 C01D 54.0(18) . . ?
C00E C015 H015 119.9 . . ?
C018 C015 C00E 120.3(3) . . ?
C018 C015 H015 119.9 . . ?
C01P C016 H016 120.0 . . ?
C01P C016 C01R 120.0(4) . . ?
C01R C016 H016 120.0 . . ?
C00T C017 H017 119.9 . . ?
C01P C017 C00T 120.2(4) . . ?
C01P C017 H017 119.9 . . ?
C015 C018 H018 120.0 . . ?
C01F C018 C015 120.0(3) . . ?
C01F C018 H018 120.0 . . ?
F00F C019 F00V 107.4(7) . . ?
F00F C019 F00Z 105.5(6) . . ?
F00F C019 C011 112.0(4) . . ?
F00V C019 C011 109.6(4) . . ?
F00Z C019 F00V 108.3(6) . . ?
F00Z C019 C011 113.7(6) . . ?
F3 C019 C011 115.8(9) . . ?
F3 C019 F4 96.2(16) . . ?
F4 C019 C011 109.4(12) . . ?
F10 C019 C011 114.9(16) . . ?
F10 C019 F3 112(2) . . ?
F10 C019 F4 106.0(18) . . ?
C00Y C01A H01A 119.7 . . ?
C01F C01A C00Y 120.5(4) . . ?
C01F C01A H01A 119.7 . . ?
O00B C01B C01E 128.3(3) . . ?
O00B C01B C7 113.6(4) . . ?
C01E C01B C7 118.0(4) . . ?
C00N C01C C00S 121.7(3) . . ?
C00N C01C H01C 119.2 . . ?
C00S C01C H01C 119.2 . . ?
F32 C01D C00N 104.0(7) . . ?
F31 C01D C00N 111.5(7) . . ?
F31 C01D F32 79.5(9) . . ?
F33 C01D C00N 112.8(5) . . ?
F33 C01D F32 140.8(11) . . ?
F33 C01D F31 98.5(11) . . ?
F33 C01D F35 54.4(8) . . ?
F36 C01D C00N 114.3(6) . . ?
F36 C01D F32 113.6(12) . . ?
F36 C01D F31 37.1(7) . . ?
F36 C01D F33 63.0(9) . . ?
F36 C01D F35 112.6(7) . . ?
F35 C01D C00N 110.7(5) . . ?
F35 C01D F32 100.6(11) . . ?
F35 C01D F31 136.3(7) . . ?
F34 C01D C00N 117.7(9) . . ?
F34 C01D F32 25.9(8) . . ?
F34 C01D F31 94.5(11) . . ?
F34 C01D F33 117.9(15) . . ?
F34 C01D F36 119.5(11) . . ?
F34 C01D F35 75.2(11) . . ?
C011 C01E C01B 121.7(3) . . ?
C011 C01E H01E 119.2 . . ?
C01B C01E H01E 119.2 . . ?
C018 C01F H01F 119.8 . . ?
C01A C01F C018 120.3(3) . . ?
C01A C01F H01F 119.8 . . ?
F36 F31 C01D 58.7(11) . . ?
C00D C01H H01H 120.2 . . ?
C01S C01H C00D 119.6(4) . . ?
C01S C01H H01H 120.2 . . ?
F21 C01I C00S 117.6(7) . . ?
F21 C01I F23 102.1(9) . . ?
F21 C01I F22 104.7(9) . . ?
F21 C01I F26 130.8(9) . . ?
F21 C01I F25 66.2(8) . . ?
F23 C01I C00S 114.6(6) . . ?
F22 C01I C00S 110.8(7) . . ?
F22 C01I F23 105.7(10) . . ?
F24 C01I C00S 110.7(7) . . ?
F24 C01I F21 41.1(9) . . ?
F24 C01I F23 68.9(9) . . ?
F24 C01I F22 136.0(8) . . ?
F24 C01I F26 112.5(10) . . ?
F24 C01I F25 106.5(9) . . ?
F26 C01I C00S 110.6(6) . . ?
F26 C01I F23 46.0(6) . . ?
F26 C01I F22 64.6(8) . . ?
F26 C01I F25 105.8(9) . . ?
F25 C01I C00S 110.6(7) . . ?
F25 C01I F23 133.0(8) . . ?
F25 C01I F22 44.0(6) . . ?
C00P C01J H01J 120.0 . . ?
C01Z C01J C00P 120.1(5) . . ?
C01Z C01J H01J 120.0 . . ?
C00G C01K H01K 119.4 . . ?
C00Q C01K C00G 121.2(3) . . ?
C00Q C01K H01K 119.4 . . ?
C00M C01L H01L 119.6 . . ?
C01U C01L C00M 120.7(5) . . ?
C01U C01L H01L 119.6 . . ?
F00J C01M C00Q 116.5(10) . . ?
F00J C01M F012 107.8(11) . . ?
F00O C01M F00J 105.5(13) . . ?
F00O C01M C00Q 113.7(7) . . ?
F00O C01M F012 108.5(11) . . ?
F012 C01M C00Q 104.5(8) . . ?
F7 C01M C00Q 111.4(14) . . ?
F7 C01M F11 110.6(18) . . ?
F11 C01M C00Q 105.1(9) . . ?
F12 C01M C00Q 116.3(6) . . ?
F12 C01M F7 111.8(14) . . ?
F12 C01M F11 101.0(15) . . ?
C010 C01N H01N 119.7 . . ?
C010 C01N C01T 120.5(4) . . ?
C01T C01N H01N 119.7 . . ?
C00U C01O H01O 120.0 . . ?
C00U C01O C01Y 120.1(4) . . ?
C01Y C01O H01O 120.0 . . ?
C016 C01P C017 120.5(4) . . ?
C016 C01P H01P 119.7 . . ?
C017 C01P H01P 119.7 . . ?
C01D F33 F36 54.7(5) . . ?
F35 F33 C01D 64.9(8) . . ?
F35 F33 F36 114.6(10) . . ?
C00W C01R H01R 120.0 . . ?
C016 C01R C00W 120.1(4) . . ?
C016 C01R H01R 120.0 . . ?
C01H C01S H01S 119.8 . . ?
C01Z C01S C01H 120.4(5) . . ?
C01Z C01S H01S 119.8 . . ?
C00U C01T C01N 120.3(4) . . ?
C00U C01T H01T 119.8 . . ?
C01N C01T H01T 119.8 . . ?
C01L C01U H01U 120.0 . . ?
C01W C01U C01L 120.1(5) . . ?
C01W C01U H01U 120.0 . . ?
C00C C01V H01V 120.1 . . ?
C00C C01V C01W 119.8(5) . . ?
C01W C01V H01V 120.1 . . ?
C01U C01W C01V 120.9(6) . . ?
C01U C01W H01W 119.5 . . ?
C01V C01W H01W 119.5 . . ?
C013 C01X H01X 120.0 . . ?
C013 C01X C021 120.0(4) . . ?
C021 C01X H01X 120.0 . . ?
C010 C01Y C01O 120.8(5) . . ?
C010 C01Y H01Y 119.6 . . ?
C01O C01Y H01Y 119.6 . . ?
C01J C01Z H01Z 119.7 . . ?
C01S C01Z C01J 120.5(4) . . ?
C01S C01Z H01Z 119.7 . . ?
C01X C021 H021 119.9 . . ?
C01X C021 C025 120.1(4) . . ?
C025 C021 H021 119.9 . . ?
C01I F21 F25 58.1(7) . . ?
F24 F21 C01I 68.6(11) . . ?
F24 F21 F25 125.4(17) . . ?
C01I F23 F24 53.6(7) . . ?
F26 F23 C01I 65.1(9) . . ?
F26 F23 F24 116.0(15) . . ?
C00R C025 C021 120.3(4) . . ?
C00R C025 H025 119.9 . . ?
C021 C025 H025 119.9 . . ?
C01I F22 F26 56.4(7) . . ?
F25 F22 C01I 67.5(12) . . ?
F25 F22 F26 120.1(19) . . ?
C01I F24 F23 57.5(7) . . ?
F21 F24 C01I 70.4(12) . . ?
F21 F24 F23 116.4(18) . . ?
C01I F26 F22 59.0(7) . . ?
F23 F26 C01I 69.0(10) . . ?
F23 F26 F22 121.0(16) . . ?
C01I F25 F21 55.7(7) . . ?
F22 F25 C01I 68.5(12) . . ?
F22 F25 F21 117(2) . . ?
F1 C7 C01B 111.9(10) . . ?
F1 C7 F2 107.9(16) . . ?
F2 C7 C01B 111.9(11) . . ?
F5 C7 C01B 107.7(13) . . ?
F5 C7 F1 111.3(18) . . ?
F5 C7 F2 106.0(19) . . ?
F0AA C7 C01B 112.0(11) . . ?
F0AA C7 F1AA 92.0(19) . . ?
F2AA C7 C01B 115.7(12) . . ?
F2AA C7 F0AA 117(2) . . ?
F2AA C7 F1AA 106.5(18) . . ?
F1AA C7 C01B 110.2(9) . . ?
C01D F36 F33 62.3(7) . . ?
F31 F36 C01D 84.1(16) . . ?
F31 F36 F33 142(2) . . ?
C01D F35 F34 46.7(5) . . ?
F33 F35 C01D 60.7(6) . . ?
F33 F35 F34 99.4(8) . . ?
F32 F34 C01D 100(2) . . ?
F32 F34 F35 156(2) . . ?
C01D F34 F35 58.1(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
Nd01 O005 C00S C01C -7.5(5) . . . . ?
Nd01 O005 C00S C01I 172.3(3) . . . . ?
Nd01 O007 C00Q C01K 5.3(5) . . . . ?
Nd01 O007 C00Q C01M -175.7(3) . . . . ?
Nd01 O008 C011 C019 179.3(2) . . . . ?
Nd01 O008 C011 C01E -1.1(5) . . . . ?
Nd01 O009 C00G C00X -163.6(3) . . . . ?
Nd01 O009 C00G C01K 12.9(5) . . . . ?
Nd01 O00A C00N C01C 14.8(5) . . . . ?
Nd01 O00A C00N C01D -165.3(3) . . . . ?
Nd01 O00B C01B C01E 12.8(6) . . . . ?
Nd01 O00B C01B C7 -169.9(6) . . . . ?
P002 C00D C00P C01J -177.6(3) . . . . ?
P002 C00D C01H C01S 176.8(3) . . . . ?
P002 C00R C025 C021 -177.8(4) . . . . ?
P002 C00T C00W C01R -179.6(3) . . . . ?
P002 C00T C017 C01P 179.2(3) . . . . ?
P003 C00C C00M C01L 179.5(3) . . . . ?
P003 C00C C01V C01W 179.8(3) . . . . ?
P003 C00E C00Y C01A 178.9(3) . . . . ?
P003 C00E C015 C018 -179.6(3) . . . . ?
P003 C00U C01O C01Y 179.7(4) . . . . ?
P003 C00U C01T C01N -179.9(3) . . . . ?
O004 P003 C00C C00M 168.7(2) . . . . ?
O004 P003 C00C C01V -10.8(3) . . . . ?
O004 P003 C00E C00Y 133.0(3) . . . . ?
O004 P003 C00E C015 -47.1(3) . . . . ?
O004 P003 C00U C01O -16.2(3) . . . . ?
O004 P003 C00U C01T 163.7(3) . . . . ?
O005 C00S C01C C00N -2.7(6) . . . . ?
O005 C00S C01I F21 150.2(16) . . . . ?
O005 C00S C01I F23 30.1(16) . . . . ?
O005 C00S C01I F22 -89.5(16) . . . . ?
O005 C00S C01I F24 105.6(17) . . . . ?
O005 C00S C01I F26 -19.8(14) . . . . ?
O005 C00S C01I F25 -136.7(15) . . . . ?
O006 P002 C00D C00P -18.6(3) . . . . ?
O006 P002 C00D C01H 163.9(3) . . . . ?
O006 P002 C00R C00K -45.3(3) . . . . ?
O006 P002 C00R C025 132.9(3) . . . . ?
O006 P002 C00T C00W -34.6(3) . . . . ?
O006 P002 C00T C017 145.6(3) . . . . ?
O007 C00Q C01K C00G -2.5(5) . . . . ?
O007 C00Q C01M F00J -164.7(11) . . . . ?
O007 C00Q C01M F00O -42(2) . . . . ?
O007 C00Q C01M F012 76.5(12) . . . . ?
O007 C00Q C01M F7 169(2) . . . . ?
O007 C00Q C01M F11 -70.7(10) . . . . ?
O007 C00Q C01M F12 40(2) . . . . ?
O008 C011 C019 F00F -61.0(9) . . . . ?
O008 C011 C019 F00V 58.1(9) . . . . ?
O008 C011 C019 F00Z 179.5(8) . . . . ?
O008 C011 C019 F3 1(3) . . . . ?
O008 C011 C019 F4 -107(3) . . . . ?
O008 C011 C019 F10 134(3) . . . . ?
O008 C011 C01E C01B -4.3(6) . . . . ?
O009 C00G C00X F00H 40(4) . . . . ?
O009 C00G C00X F00I 177.4(15) . . . . ?
O009 C00G C00X F00L -66.2(16) . . . . ?
O009 C00G C00X F6 -152.4(10) . . . . ?
O009 C00G C00X F8 81.0(7) . . . . ?
O009 C00G C00X F9 -37.1(10) . . . . ?
O009 C00G C01K C00Q -6.6(6) . . . . ?
O00A C00N C01C C00S -0.8(6) . . . . ?
O00A C00N C01D F32 -65.8(9) . . . . ?
O00A C00N C01D F31 18.2(10) . . . . ?
O00A C00N C01D F33 128.1(14) . . . . ?
O00A C00N C01D F36 58.6(10) . . . . ?
O00A C00N C01D F35 -173.0(7) . . . . ?
O00A C00N C01D F34 -89.4(10) . . . . ?
O00B C01B C01E C011 -1.4(7) . . . . ?
O00B C01B C7 F1 -43(2) . . . . ?
O00B C01B C7 F2 -164(3) . . . . ?
O00B C01B C7 F5 80(2) . . . . ?
O00B C01B C7 F0AA 33(3) . . . . ?
O00B C01B C7 F2AA -106(3) . . . . ?
O00B C01B C7 F1AA 133.5(19) . . . . ?
C00C P003 O004 Nd01 -124.4(3) . . . . ?
C00C P003 C00E C00Y -107.0(3) . . . . ?
C00C P003 C00E C015 72.9(3) . . . . ?
C00C P003 C00U C01O -137.0(3) . . . . ?
C00C P003 C00U C01T 42.9(3) . . . . ?
C00C C00M C01L C01U 0.8(6) . . . . ?
C00C C01V C01W C01U 0.8(8) . . . . ?
C00D P002 O006 Nd01 -118.9(2) . . . . ?
C00D P002 C00R C00K 76.3(3) . . . . ?
C00D P002 C00R C025 -105.5(3) . . . . ?
C00D P002 C00T C00W -156.5(3) . . . . ?
C00D P002 C00T C017 23.6(3) . . . . ?
C00D C00P C01J C01Z 0.8(6) . . . . ?
C00D C01H C01S C01Z 0.6(7) . . . . ?
C00E P003 O004 Nd01 -6.2(3) . . . . ?
C00E P003 C00C C00M 47.1(3) . . . . ?
C00E P003 C00C C01V -132.3(3) . . . . ?
C00E P003 C00U C01O 107.2(3) . . . . ?
C00E P003 C00U C01T -73.0(3) . . . . ?
C00E C00Y C01A C01F 0.6(6) . . . . ?
C00E C015 C018 C01F 0.8(5) . . . . ?
C00K C00R C025 C021 0.4(6) . . . . ?
C00K C013 C01X C021 1.3(7) . . . . ?
C00M C00C C01V C01W 0.3(6) . . . . ?
C00M C01L C01U C01W 0.3(8) . . . . ?
C00N C01D F31 F36 102.2(14) . . . . ?
C00N C01D F33 F36 -106.7(7) . . . . ?
C00N C01D F33 F35 99.8(9) . . . . ?
C00N C01D F36 F31 -94.1(16) . . . . ?
C00N C01D F36 F33 104.3(7) . . . . ?
C00N C01D F35 F33 -103.8(7) . . . . ?
C00N C01D F35 F34 114.4(9) . . . . ?
C00N C01D F34 F32 63(3) . . . . ?
C00N C01D F34 F35 -105.9(9) . . . . ?
C00P C00D C01H C01S -0.8(6) . . . . ?
C00P C01J C01Z C01S -1.0(8) . . . . ?
C00R P002 O006 Nd01 0.5(3) . . . . ?
C00R P002 C00D C00P -140.3(3) . . . . ?
C00R P002 C00D C01H 42.1(3) . . . . ?
C00R P002 C00T C00W 87.4(3) . . . . ?
C00R P002 C00T C017 -92.5(3) . . . . ?
C00R C00K C013 C01X 0.1(5) . . . . ?
C00S C01I F21 F24 -90.4(16) . . . . ?
C00S C01I F21 F25 101.7(8) . . . . ?
C00S C01I F23 F24 103.9(8) . . . . ?
C00S C01I F23 F26 -95.4(12) . . . . ?
C00S C01I F22 F26 103.6(7) . . . . ?
C00S C01I F22 F25 -98.5(13) . . . . ?
C00S C01I F24 F21 108.7(14) . . . . ?
C00S C01I F24 F23 -109.4(7) . . . . ?
C00S C01I F26 F23 104.8(10) . . . . ?
C00S C01I F26 F22 -104.0(8) . . . . ?
C00S C01I F25 F21 -112.1(8) . . . . ?
C00S C01I F25 F22 99.1(13) . . . . ?
C00T P002 O006 Nd01 120.6(2) . . . . ?
C00T P002 C00D C00P 103.1(3) . . . . ?
C00T P002 C00D C01H -74.4(3) . . . . ?
C00T P002 C00R C00K -166.8(2) . . . . ?
C00T P002 C00R C025 11.4(3) . . . . ?
C00T C00W C01R C016 0.1(7) . . . . ?
C00T C017 C01P C016 0.6(7) . . . . ?
C00U P003 O004 Nd01 115.1(3) . . . . ?
C00U P003 C00C C00M -70.0(3) . . . . ?
C00U P003 C00C C01V 110.6(3) . . . . ?
C00U P003 C00E C00Y 10.5(3) . . . . ?
C00U P003 C00E C015 -169.7(2) . . . . ?
C00U C01O C01Y C010 0.1(8) . . . . ?
C00W C00T C017 C01P -0.6(6) . . . . ?
C00X C00G C01K C00Q 169.7(4) . . . . ?
C00Y C00E C015 C018 0.2(5) . . . . ?
C00Y C01A C01F C018 0.4(7) . . . . ?
C010 C01N C01T C00U 0.5(7) . . . . ?
C013 C00K C00R P002 177.4(3) . . . . ?
C013 C00K C00R C025 -0.9(5) . . . . ?
C013 C01X C021 C025 -1.8(8) . . . . ?
F32 C01D F31 F36 -156.8(15) . . . . ?
F32 C01D F33 F36 95(3) . . . . ?
F32 C01D F33 F35 -59(2) . . . . ?
F32 C01D F36 F31 25.0(16) . . . . ?
F32 C01D F36 F33 -136.6(13) . . . . ?
F32 C01D F35 F33 146.7(10) . . . . ?
F32 C01D F35 F34 5.0(13) . . . . ?
F32 C01D F34 F35 -169(3) . . . . ?
C015 C00E C00Y C01A -0.9(5) . . . . ?
C015 C018 C01F C01A -1.1(6) . . . . ?
C017 C00T C00W C01R 0.3(6) . . . . ?
C019 C011 C01E C01B 175.3(4) . . . . ?
C01C C00N C01D F32 114.1(8) . . . . ?
C01C C00N C01D F31 -161.9(8) . . . . ?
C01C C00N C01D F33 -52.0(15) . . . . ?
C01C C00N C01D F36 -121.5(9) . . . . ?
C01C C00N C01D F35 6.9(9) . . . . ?
C01C C00N C01D F34 90.5(10) . . . . ?
C01C C00S C01I F21 -30.0(17) . . . . ?
C01C C00S C01I F23 -150.1(15) . . . . ?
C01C C00S C01I F22 90.3(16) . . . . ?
C01C C00S C01I F24 -74.6(18) . . . . ?
C01C C00S C01I F26 160.0(14) . . . . ?
C01C C00S C01I F25 43.1(15) . . . . ?
C01D C00N C01C C00S 179.3(4) . . . . ?
C01D F32 F34 F35 24(7) . . . . ?
C01D F31 F36 F33 27(2) . . . . ?
C01D F33 F36 F31 -31(2) . . . . ?
C01D F33 F35 F34 27.2(6) . . . . ?
C01D F35 F34 F32 -28(8) . . . . ?
C01E C011 C019 F00F 119.4(9) . . . . ?
C01E C011 C019 F00V -121.6(9) . . . . ?
C01E C011 C019 F00Z -0.2(9) . . . . ?
C01E C011 C019 F3 -179(3) . . . . ?
C01E C011 C019 F4 74(3) . . . . ?
C01E C011 C019 F10 -45(3) . . . . ?
C01E C01B C7 F1 135.0(19) . . . . ?
C01E C01B C7 F2 14(3) . . . . ?
C01E C01B C7 F5 -102(2) . . . . ?
C01E C01B C7 F0AA -150(2) . . . . ?
C01E C01B C7 F2AA 72(3) . . . . ?
C01E C01B C7 F1AA -49(2) . . . . ?
F31 C01D F33 F36 11.1(12) . . . . ?
F31 C01D F33 F35 -142.4(8) . . . . ?
F31 C01D F36 F33 -161.6(19) . . . . ?
F31 C01D F35 F33 60.9(14) . . . . ?
F31 C01D F35 F34 -80.8(13) . . . . ?
F31 C01D F34 F32 -54(3) . . . . ?
F31 C01D F34 F35 136.9(7) . . . . ?
C01H C00D C00P C01J 0.0(5) . . . . ?
C01H C01S C01Z C01J 0.2(8) . . . . ?
C01I C00S C01C C00N 177.5(3) . . . . ?
C01I F21 F24 F23 -35.5(11) . . . . ?
C01I F21 F25 F22 32.6(14) . . . . ?
C01I F23 F24 F21 40.5(15) . . . . ?
C01I F23 F26 F22 -28.8(12) . . . . ?
C01I F22 F26 F23 31.7(13) . . . . ?
C01I F22 F25 F21 -28.6(11) . . . . ?
C01K C00G C00X F00H -136(4) . . . . ?
C01K C00G C00X F00I 0.5(16) . . . . ?
C01K C00G C00X F00L 117.0(16) . . . . ?
C01K C00G C00X F6 30.8(11) . . . . ?
C01K C00G C00X F8 -95.8(7) . . . . ?
C01K C00G C00X F9 146.1(9) . . . . ?
C01K C00Q C01M F00J 14.4(13) . . . . ?
C01K C00Q C01M F00O 137(2) . . . . ?
C01K C00Q C01M F012 -104.4(12) . . . . ?
C01K C00Q C01M F7 -11(2) . . . . ?
C01K C00Q C01M F11 108.4(10) . . . . ?
C01K C00Q C01M F12 -141(2) . . . . ?
C01L C01U C01W C01V -1.1(9) . . . . ?
C01M C00Q C01K C00G 178.6(4) . . . . ?
C01N C010 C01Y C01O 0.4(9) . . . . ?
C01O C00U C01T C01N 0.0(6) . . . . ?
C01P C016 C01R C00W -0.2(8) . . . . ?
F33 C01D F31 F36 -16.5(17) . . . . ?
F33 C01D F36 F31 161.6(19) . . . . ?
F33 C01D F35 F34 -141.7(10) . . . . ?
F33 C01D F34 F32 -157(3) . . . . ?
F33 C01D F34 F35 34.7(11) . . . . ?
F33 F35 F34 F32 -61(8) . . . . ?
F33 F35 F34 C01D -33.2(8) . . . . ?
C01R C016 C01P C017 -0.2(8) . . . . ?
C01T C00U C01O C01Y -0.2(6) . . . . ?
C01V C00C C00M C01L -1.1(5) . . . . ?
C01X C021 C025 C00R 0.9(8) . . . . ?
C01Y C010 C01N C01T -0.6(8) . . . . ?
F21 C01I F23 F24 -24.5(10) . . . . ?
F21 C01I F23 F26 136.2(13) . . . . ?
F21 C01I F22 F26 -128.6(10) . . . . ?
F21 C01I F22 F25 29.3(16) . . . . ?
F21 C01I F24 F23 141.9(17) . . . . ?
F21 C01I F26 F23 -63.4(17) . . . . ?
F21 C01I F26 F22 87.8(13) . . . . ?
F21 C01I F25 F22 -148.8(16) . . . . ?
F23 C01I F21 F24 36.1(17) . . . . ?
F23 C01I F21 F25 -131.9(9) . . . . ?
F23 C01I F22 F26 -21.1(9) . . . . ?
F23 C01I F22 F25 136.8(13) . . . . ?
F23 C01I F24 F21 -141.9(17) . . . . ?
F23 C01I F26 F22 151.2(14) . . . . ?
F23 C01I F25 F21 84.5(13) . . . . ?
F23 C01I F25 F22 -64.4(19) . . . . ?
F22 C01I F21 F24 146.1(16) . . . . ?
F22 C01I F21 F25 -21.8(11) . . . . ?
F22 C01I F23 F24 -133.8(9) . . . . ?
F22 C01I F23 F26 26.9(13) . . . . ?
F22 C01I F24 F21 -51(2) . . . . ?
F22 C01I F24 F23 91.0(16) . . . . ?
F22 C01I F26 F23 -151.2(14) . . . . ?
F22 C01I F25 F21 148.8(16) . . . . ?
F24 C01I F21 F25 -168.0(18) . . . . ?
F24 C01I F23 F26 160.7(14) . . . . ?
F24 C01I F22 F26 -96.8(15) . . . . ?
F24 C01I F22 F25 61(2) . . . . ?
F24 C01I F26 F23 -19.5(15) . . . . ?
F24 C01I F26 F22 131.7(9) . . . . ?
F24 C01I F25 F21 8.2(13) . . . . ?
F24 C01I F25 F22 -140.6(15) . . . . ?
F24 F21 F25 C01I -13.8(19) . . . . ?
F24 F21 F25 F22 19(3) . . . . ?
F24 F23 F26 C01I 17.2(11) . . . . ?
F24 F23 F26 F22 -12(2) . . . . ?
F26 C01I F21 F24 77(2) . . . . ?
F26 C01I F21 F25 -90.8(13) . . . . ?
F26 C01I F23 F24 -160.7(14) . . . . ?
F26 C01I F22 F25 157.9(16) . . . . ?
F26 C01I F24 F21 -127.0(17) . . . . ?
F26 C01I F24 F23 14.9(12) . . . . ?
F26 C01I F25 F21 128.1(10) . . . . ?
F26 C01I F25 F22 -20.7(15) . . . . ?
F26 F23 F24 C01I -19.5(13) . . . . ?
F26 F23 F24 F21 21(2) . . . . ?
F26 F22 F25 C01I 21.3(13) . . . . ?
F26 F22 F25 F21 -7(2) . . . . ?
F25 C01I F21 F24 168.0(18) . . . . ?
F25 C01I F23 F24 -93.2(13) . . . . ?
F25 C01I F23 F26 67.5(15) . . . . ?
F25 C01I F22 F26 -157.9(16) . . . . ?
F25 C01I F24 F21 -11.5(17) . . . . ?
F25 C01I F24 F23 130.4(9) . . . . ?
F25 C01I F26 F23 -135.4(11) . . . . ?
F25 C01I F26 F22 15.8(11) . . . . ?
F25 F21 F24 C01I 12.6(18) . . . . ?
F25 F21 F24 F23 -23(3) . . . . ?
F25 F22 F26 C01I -23.7(15) . . . . ?
F25 F22 F26 F23 8(3) . . . . ?
C7 C01B C01E C011 -178.6(7) . . . . ?
F36 C01D F33 F35 -153.5(10) . . . . ?
F36 C01D F35 F33 25.5(10) . . . . ?
F36 C01D F35 F34 -116.2(10) . . . . ?
F36 C01D F34 F32 -83(3) . . . . ?
F36 C01D F34 F35 107.9(9) . . . . ?
F36 F33 F35 C01D -23.6(8) . . . . ?
F36 F33 F35 F34 3.6(12) . . . . ?
F35 C01D F31 F36 -63(2) . . . . ?
F35 C01D F33 F36 153.5(10) . . . . ?
F35 C01D F36 F31 138.4(14) . . . . ?
F35 C01D F36 F33 -23.1(10) . . . . ?
F35 C01D F34 F32 169(3) . . . . ?
F35 F33 F36 C01D 26.4(9) . . . . ?
F35 F33 F36 F31 -4(3) . . . . ?
F34 F32 C01D C00N -126(3) . . . . ?
F34 F32 C01D F31 124(3) . . . . ?
F34 F32 C01D F33 34(4) . . . . ?
F34 F32 C01D F36 109(3) . . . . ?
F34 F32 C01D F35 -11(3) . . . . ?
F34 C01D F31 F36 -135.7(14) . . . . ?
F34 C01D F33 F36 110.9(17) . . . . ?
F34 C01D F33 F35 -42.6(13) . . . . ?
F34 C01D F36 F31 53.2(17) . . . . ?
F34 C01D F36 F33 -108.4(18) . . . . ?
F34 C01D F35 F33 141.7(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_nd_hf_dp_20
_database_code_depnum_ccdc_archive 'CCDC 1881481'
loop_
_audit_author_name
_audit_author_address
'zubair ahmed'
;Department of chemistry, jamia millia islamia university, new delhi
India
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H17 F18 Nd O9 S, H2 O'
_chemical_formula_sum            'C27 H19 F18 Nd O10 S'
_chemical_formula_weight         1021.72
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6815(11)
_cell_length_b                   12.1673(11)
_cell_length_c                   15.3934(15)
_cell_angle_alpha                69.140(4)
_cell_angle_beta                 86.876(4)
_cell_angle_gamma                67.194(4)
_cell_volume                     1875.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0879 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8428. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.226
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            186646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6775
_reflns_number_total             7120
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00207(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.137
_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)+(0.0215P)²+0.8262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C13, F131, F132, F133, F134, F135, F136
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, F171, F172, F173, F174, F175, F176
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, F181, F182, F183, F184, F185, F186
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, F221, F222, F223, F224, F225, F226
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, F231, F232, F233, F234, F235, F236
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, F271, F272, F273, F274, F275, F276
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C4, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, F231, F234, F232, F236, F233, F235
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F134)=Sof(F135)=Sof(F136)=1-FVAR(1)
 Sof(F131)=Sof(F132)=Sof(F133)=FVAR(1)
 Sof(F184)=Sof(F185)=Sof(F186)=1-FVAR(2)
 Sof(F181)=Sof(F182)=Sof(F183)=FVAR(2)
 Sof(F234)=Sof(F235)=Sof(F236)=1-FVAR(3)
 Sof(F231)=Sof(F232)=Sof(F233)=FVAR(3)
 Sof(F174)=Sof(F175)=Sof(F176)=1-FVAR(4)
 Sof(F171)=Sof(F172)=Sof(F173)=FVAR(4)
 Sof(F226)=Sof(F224)=Sof(F225)=1-FVAR(5)
 Sof(F221)=Sof(F222)=Sof(F223)=FVAR(5)
 Sof(F274)=Sof(F275)=Sof(F276)=1-FVAR(6)
 Sof(F271)=Sof(F272)=Sof(F273)=FVAR(6)
4.a Free rotating group:
 O3W(H3WA,H3WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C20(H20), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.77006(2) 0.51876(2) 0.63171(2) 0.03196(4) Uani 1 1 d . . . . .
S1 S 0.61737(5) 0.43932(5) 0.84561(3) 0.04209(10) Uani 1 1 d . . . . .
O1 O 0.63134(13) 0.45301(13) 0.74411(9) 0.0451(3) Uani 1 1 d . . . . .
O2 O 0.91254(14) 0.43225(13) 0.77105(10) 0.0499(3) Uani 1 1 d . . . . .
O3 O 0.85270(13) 0.27595(12) 0.70200(10) 0.0475(3) Uani 1 1 d . . . . .
O4 O 0.70456(13) 0.66383(13) 0.72010(10) 0.0501(3) Uani 1 1 d . . . . .
O5 O 0.89049(14) 0.65330(13) 0.59548(10) 0.0484(3) Uani 1 1 d . . . . .
O6 O 0.55966(13) 0.68565(14) 0.57050(10) 0.0544(4) Uani 1 1 d . . . . .
O7 O 0.75616(13) 0.63302(15) 0.45946(9) 0.0534(4) Uani 1 1 d . . . . .
O1W O 0.96447(16) 0.40812(16) 0.56654(12) 0.0659(4) Uani 1 1 d . . . . .
H1WA H 0.972989 0.331414 0.577075 0.099 Uiso 1 1 d GR . . . .
H1WB H 1.027795 0.406843 0.592686 0.099 Uiso 1 1 d GR . . . .
O2W O 0.67348(16) 0.42054(16) 0.55532(11) 0.0605(4) Uani 1 1 d . . . . .
H2WA H 0.714691 0.334833 0.575456 0.091 Uiso 1 1 d GR . . . .
H2WB H 0.673491 0.450153 0.492576 0.091 Uiso 1 1 d GR . . . .
O3W O 0.5958(2) 0.5119(3) 0.37174(15) 0.0858(6) Uani 1 1 d . . . . .
H3WA H 0.638700 0.467688 0.340420 0.129 Uiso 1 1 d G . . . .
H3WB H 0.518737 0.539742 0.354258 0.129 Uiso 1 1 d G . . . .
C1 C 0.4541(2) 0.5259(2) 0.84667(14) 0.0458(4) Uani 1 1 d . . . . .
C2 C 0.4035(2) 0.6490(2) 0.78265(16) 0.0607(6) Uani 1 1 d . . . . .
H2 H 0.453628 0.682916 0.742271 0.073 Uiso 1 1 calc R . . . .
C3 C 0.2782(3) 0.7220(3) 0.7785(2) 0.0764(8) Uani 1 1 d . . . . .
H3 H 0.243731 0.805263 0.735216 0.092 Uiso 1 1 calc R . . . .
C4 C 0.2046(3) 0.6725(3) 0.8379(2) 0.0813(8) Uani 1 1 d . U . . .
H4 H 0.119881 0.721643 0.834468 0.098 Uiso 1 1 calc R . . . .
C5 C 0.2552(3) 0.5507(3) 0.9022(3) 0.0894(10) Uani 1 1 d . U . . .
H5 H 0.204431 0.517781 0.942615 0.107 Uiso 1 1 calc R . . . .
C6 C 0.3810(2) 0.4755(2) 0.9082(2) 0.0701(7) Uani 1 1 d . U . . .
H6 H 0.415453 0.393065 0.952671 0.084 Uiso 1 1 calc R . . . .
C7 C 0.63047(19) 0.28002(19) 0.90703(14) 0.0465(4) Uani 1 1 d . . . . .
C8 C 0.5953(3) 0.2161(2) 0.86371(18) 0.0665(6) Uani 1 1 d . . . . .
H8 H 0.564140 0.254739 0.801116 0.080 Uiso 1 1 calc R . . . .
C9 C 0.6072(3) 0.0917(3) 0.9156(2) 0.0894(9) Uani 1 1 d . . . . .
H9 H 0.584019 0.046193 0.887604 0.107 Uiso 1 1 calc R . . . .
C10 C 0.6530(3) 0.0362(3) 1.0078(3) 0.0968(11) Uani 1 1 d . . . . .
H10 H 0.660069 -0.046690 1.042139 0.116 Uiso 1 1 calc R . . . .
C11 C 0.6882(4) 0.1008(4) 1.0493(2) 0.1058(12) Uani 1 1 d . . . . .
H11 H 0.718969 0.062306 1.111993 0.127 Uiso 1 1 calc R . . . .
C12 C 0.6784(3) 0.2237(3) 0.99881(18) 0.0815(8) Uani 1 1 d . . . . .
H12 H 0.703951 0.267830 1.026714 0.098 Uiso 1 1 calc R . . . .
C13 C 1.0257(3) 0.3382(3) 0.91760(17) 0.0671(6) Uani 1 1 d . U . . .
F131 F 1.1445(3) 0.3064(7) 0.9110(4) 0.111(2) Uani 0.703(11) 1 d . U P A 1
F132 F 0.9799(5) 0.4543(3) 0.9209(3) 0.1032(19) Uani 0.703(11) 1 d . U P A 1
F133 F 1.0109(7) 0.2660(6) 1.00139(19) 0.118(2) Uani 0.703(11) 1 d . U P A 1
F134 F 1.0861(19) 0.4088(19) 0.8826(7) 0.152(8) Uani 0.297(11) 1 d . U P A 2
F135 F 1.1109(15) 0.2261(10) 0.9665(11) 0.149(8) Uani 0.297(11) 1 d . U P A 2
F136 F 0.9565(11) 0.374(2) 0.9677(11) 0.175(9) Uani 0.297(11) 1 d . U P A 2
C14 C 0.96015(18) 0.32953(19) 0.83816(13) 0.0449(4) Uani 1 1 d . . . . .
C15 C 0.9627(2) 0.2114(2) 0.84802(15) 0.0556(5) Uani 1 1 d . . . . .
H15 H 0.998842 0.142259 0.903359 0.067 Uiso 1 1 calc R . . . .
C16 C 0.91240(19) 0.19386(18) 0.77677(15) 0.0482(5) Uani 1 1 d . . . . .
C17 C 0.9362(3) 0.0565(2) 0.7880(2) 0.0780(8) Uani 1 1 d . U . . .
F171 F 0.8405(12) 0.0400(16) 0.7714(17) 0.121(5) Uani 0.45(3) 1 d . U P B 1
F172 F 1.012(2) 0.0231(17) 0.7246(12) 0.134(5) Uani 0.45(3) 1 d . U P B 1
F173 F 0.994(2) -0.0312(9) 0.8671(12) 0.141(6) Uani 0.45(3) 1 d . U P B 1
F174 F 0.8478(15) 0.0544(12) 0.7406(12) 0.134(4) Uani 0.55(3) 1 d . U P B 2
F175 F 0.927(2) -0.0108(13) 0.8756(8) 0.147(4) Uani 0.55(3) 1 d . U P B 2
F176 F 1.0404(11) 0.0022(15) 0.7642(18) 0.150(5) Uani 0.55(3) 1 d . U P B 2
C18 C 0.6858(3) 0.7828(3) 0.8144(2) 0.0718(7) Uani 1 1 d . U . . .
F181 F 0.6804(16) 0.6954(11) 0.8871(7) 0.153(6) Uani 0.516(14) 1 d . U P C 1
F182 F 0.7280(14) 0.8519(14) 0.8328(10) 0.162(5) Uani 0.516(14) 1 d . U P C 1
F183 F 0.5662(7) 0.8555(12) 0.7818(7) 0.144(3) Uani 0.516(14) 1 d . U P C 1
F184 F 0.7653(9) 0.7786(15) 0.8735(7) 0.152(5) Uani 0.484(14) 1 d . U P C 2
F185 F 0.6235(16) 0.7240(15) 0.8632(10) 0.142(5) Uani 0.484(14) 1 d . U P C 2
F186 F 0.6139(15) 0.9015(7) 0.7795(4) 0.145(5) Uani 0.484(14) 1 d . U P C 2
C19 C 0.7498(2) 0.73025(18) 0.73932(14) 0.0456(4) Uani 1 1 d . . . . .
C20 C 0.8463(2) 0.7644(2) 0.70028(15) 0.0524(5) Uani 1 1 d . . . . .
H20 H 0.871708 0.814128 0.722187 0.063 Uiso 1 1 calc R . . . .
C21 C 0.9054(2) 0.72655(19) 0.62993(15) 0.0478(4) Uani 1 1 d . . . . .
C22 C 1.0025(3) 0.7794(3) 0.5840(2) 0.0816(8) Uani 1 1 d . U . . .
F221 F 0.997(3) 0.879(2) 0.602(2) 0.124(6) Uani 0.39(4) 1 d . U P D 1
F222 F 1.118(2) 0.673(2) 0.620(2) 0.149(8) Uani 0.39(4) 1 d . U P D 1
F223 F 1.004(3) 0.809(3) 0.5006(12) 0.125(6) Uani 0.39(4) 1 d . U P D 1
F226 F 0.9574(15) 0.8508(13) 0.4916(6) 0.130(4) Uani 0.61(4) 1 d . U P D 2
F224 F 1.1081(13) 0.6929(13) 0.5850(15) 0.124(4) Uani 0.61(4) 1 d . U P D 2
F225 F 1.0259(13) 0.8488(15) 0.6242(11) 0.105(3) Uani 0.61(4) 1 d . U P D 2
C23 C 0.3747(3) 0.8650(3) 0.5011(2) 0.0895(9) Uani 1 1 d . U . . .
F231 F 0.3783(5) 0.8999(5) 0.5798(4) 0.123(2) Uani 0.589(9) 1 d . U P E 1
F232 F 0.3400(9) 0.9784(7) 0.4382(5) 0.189(5) Uani 0.589(9) 1 d . U P E 1
F233 F 0.3018(6) 0.8078(9) 0.5217(9) 0.163(4) Uani 0.589(9) 1 d . U P E 1
F234 F 0.3661(10) 0.9659(12) 0.4975(14) 0.174(6) Uani 0.411(9) 1 d . U P E 2
F235 F 0.3206(10) 0.8229(13) 0.5631(8) 0.174(7) Uani 0.411(9) 1 d . U P E 2
F236 F 0.3038(5) 0.8930(12) 0.4223(6) 0.138(4) Uani 0.411(9) 1 d . U P E 2
C24 C 0.5097(2) 0.7762(2) 0.49625(16) 0.0578(5) Uani 1 1 d . . . . .
C25 C 0.5585(2) 0.8035(3) 0.41161(18) 0.0794(9) Uani 1 1 d . . . . .
H25 H 0.510197 0.874375 0.360798 0.095 Uiso 1 1 calc R . . . .
C26 C 0.6773(2) 0.7282(3) 0.40032(15) 0.0629(6) Uani 1 1 d . . . . .
C27 C 0.7220(3) 0.7647(5) 0.3019(2) 0.1106(14) Uani 1 1 d . U . . .
F271 F 0.6326(4) 0.8359(8) 0.2348(3) 0.176(4) Uani 0.804(10) 1 d . U P F 1
F272 F 0.7937(5) 0.6604(5) 0.2841(2) 0.142(2) Uani 0.804(10) 1 d . U P F 1
F273 F 0.7937(6) 0.8264(6) 0.2989(4) 0.159(3) Uani 0.804(10) 1 d . U P F 1
F274 F 0.677(3) 0.9121(19) 0.2700(14) 0.188(11) Uani 0.196(10) 1 d . U P F 2
F275 F 0.664(3) 0.746(4) 0.2455(12) 0.212(16) Uani 0.196(10) 1 d . U P F 2
F276 F 0.8250(14) 0.749(3) 0.2951(10) 0.134(10) Uani 0.196(10) 1 d . U P F 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
Nd1 O1 2.4440(12) . ?
Nd1 O2 2.4293(14) . ?
Nd1 O3 2.5411(13) . ?
Nd1 O4 2.4703(13) . ?
Nd1 O5 2.4535(13) . ?
Nd1 O6 2.4643(14) . ?
Nd1 O7 2.4973(13) . ?
Nd1 O1W 2.5139(15) . ?
Nd1 O2W 2.5049(14) . ?
S1 O1 1.5177(13) . ?
S1 C1 1.789(2) . ?
S1 C7 1.776(2) . ?
O2 C14 1.242(2) . ?
O3 C16 1.240(2) . ?
O4 C19 1.241(2) . ?
O5 C21 1.254(2) . ?
O6 C24 1.240(2) . ?
O7 C26 1.238(3) . ?
O1W H1WA 0.8540 . ?
O1W H1WB 0.8535 . ?
O2W H2WA 0.9012 . ?
O2W H2WB 0.9026 . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8502 . ?
C1 C2 1.375(3) . ?
C1 C6 1.381(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(3) . ?
C7 C12 1.370(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.354(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9300 . ?
C13 F131 1.298(4) . ?
C13 F132 1.321(4) . ?
C13 F133 1.323(4) . ?
C13 F134 1.275(9) . ?
C13 F135 1.310(8) . ?
C13 F136 1.157(9) . ?
C13 C14 1.533(3) . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(3) . ?
C16 C17 1.530(3) . ?
C17 F171 1.263(13) . ?
C17 F172 1.346(13) . ?
C17 F173 1.297(11) . ?
C17 F174 1.309(12) . ?
C17 F175 1.330(10) . ?
C17 F176 1.247(12) . ?
C18 F181 1.260(9) . ?
C18 F182 1.239(6) . ?
C18 F183 1.338(8) . ?
C18 F184 1.310(7) . ?
C18 F185 1.252(10) . ?
C18 F186 1.279(6) . ?
C18 C19 1.537(3) . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(3) . ?
C21 C22 1.534(3) . ?
C22 F221 1.309(18) . ?
C22 F222 1.42(2) . ?
C22 F223 1.205(15) . ?
C22 F226 1.380(10) . ?
C22 F224 1.270(14) . ?
C22 F225 1.318(12) . ?
C23 F231 1.427(7) . ?
C23 F232 1.290(6) . ?
C23 F233 1.258(7) . ?
C23 F234 1.174(10) . ?
C23 F235 1.187(10) . ?
C23 F236 1.368(7) . ?
C23 C24 1.544(4) . ?
C24 C25 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(4) . ?
C26 C27 1.542(4) . ?
C27 F271 1.298(5) . ?
C27 F272 1.337(6) . ?
C27 F273 1.312(7) . ?
C27 F274 1.55(2) . ?
C27 F275 1.26(2) . ?
C27 F276 1.148(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O3 70.29(5) . . ?
O1 Nd1 O4 72.47(5) . . ?
O1 Nd1 O5 141.14(5) . . ?
O1 Nd1 O6 74.74(5) . . ?
O1 Nd1 O7 136.53(5) . . ?
O1 Nd1 O1W 136.25(5) . . ?
O1 Nd1 O2W 76.34(5) . . ?
O2 Nd1 O1 83.14(5) . . ?
O2 Nd1 O3 68.26(5) . . ?
O2 Nd1 O4 69.41(5) . . ?
O2 Nd1 O5 75.65(5) . . ?
O2 Nd1 O6 137.38(5) . . ?
O2 Nd1 O7 140.21(5) . . ?
O2 Nd1 O1W 82.73(6) . . ?
O2 Nd1 O2W 133.17(5) . . ?
O4 Nd1 O3 125.77(5) . . ?
O4 Nd1 O7 113.37(5) . . ?
O4 Nd1 O1W 137.77(6) . . ?
O4 Nd1 O2W 138.25(5) . . ?
O5 Nd1 O3 127.66(5) . . ?
O5 Nd1 O4 69.71(5) . . ?
O5 Nd1 O6 99.62(5) . . ?
O5 Nd1 O7 69.34(5) . . ?
O5 Nd1 O1W 73.09(5) . . ?
O5 Nd1 O2W 140.75(5) . . ?
O6 Nd1 O3 132.59(5) . . ?
O6 Nd1 O4 69.34(5) . . ?
O6 Nd1 O7 68.58(5) . . ?
O6 Nd1 O1W 137.35(5) . . ?
O6 Nd1 O2W 76.22(6) . . ?
O7 Nd1 O3 120.82(5) . . ?
O7 Nd1 O1W 69.65(5) . . ?
O7 Nd1 O2W 73.02(5) . . ?
O1W Nd1 O3 66.01(5) . . ?
O2W Nd1 O3 65.28(5) . . ?
O2W Nd1 O1W 83.89(6) . . ?
O1 S1 C1 103.64(9) . . ?
O1 S1 C7 106.33(9) . . ?
C7 S1 C1 100.48(10) . . ?
S1 O1 Nd1 133.54(8) . . ?
C14 O2 Nd1 137.95(13) . . ?
C16 O3 Nd1 134.37(13) . . ?
C19 O4 Nd1 134.58(13) . . ?
C21 O5 Nd1 134.91(13) . . ?
C24 O6 Nd1 136.77(14) . . ?
C26 O7 Nd1 135.40(15) . . ?
Nd1 O1W H1WA 109.5 . . ?
Nd1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 109.3 . . ?
Nd1 O2W H2WA 111.5 . . ?
Nd1 O2W H2WB 112.5 . . ?
H2WA O2W H2WB 106.8 . . ?
H3WA O3W H3WB 109.4 . . ?
C2 C1 S1 116.10(16) . . ?
C2 C1 C6 120.6(2) . . ?
C6 C1 S1 123.28(18) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C8 C7 S1 120.97(17) . . ?
C8 C7 C12 121.5(2) . . ?
C12 C7 S1 117.5(2) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.3(3) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.2(3) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
F131 C13 F132 107.1(4) . . ?
F131 C13 F133 107.8(4) . . ?
F131 C13 C14 112.3(3) . . ?
F132 C13 F133 103.3(3) . . ?
F132 C13 C14 112.7(2) . . ?
F133 C13 C14 113.0(3) . . ?
F134 C13 F135 104.8(10) . . ?
F134 C13 C14 108.9(4) . . ?
F135 C13 C14 110.6(5) . . ?
F136 C13 F134 112.1(11) . . ?
F136 C13 F135 108.2(10) . . ?
F136 C13 C14 112.0(6) . . ?
O2 C14 C13 114.3(2) . . ?
O2 C14 C15 128.05(19) . . ?
C15 C14 C13 117.61(19) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.15(19) . . ?
C16 C15 H15 119.4 . . ?
O3 C16 C15 128.22(19) . . ?
O3 C16 C17 114.3(2) . . ?
C15 C16 C17 117.4(2) . . ?
F171 C17 C16 114.7(8) . . ?
F171 C17 F172 103.6(11) . . ?
F171 C17 F173 108.5(10) . . ?
F172 C17 C16 109.5(8) . . ?
F173 C17 C16 115.8(6) . . ?
F173 C17 F172 103.6(9) . . ?
F174 C17 C16 110.7(6) . . ?
F174 C17 F175 102.9(8) . . ?
F175 C17 C16 110.8(6) . . ?
F176 C17 C16 111.6(8) . . ?
F176 C17 F174 110.6(10) . . ?
F176 C17 F175 110.0(8) . . ?
F181 C18 F183 103.8(8) . . ?
F181 C18 C19 111.9(6) . . ?
F182 C18 F181 111.6(7) . . ?
F182 C18 F183 106.5(6) . . ?
F182 C18 C19 115.0(4) . . ?
F183 C18 C19 107.2(4) . . ?
F184 C18 C19 112.7(5) . . ?
F185 C18 F184 105.6(7) . . ?
F185 C18 F186 107.8(8) . . ?
F185 C18 C19 114.0(5) . . ?
F186 C18 F184 103.7(6) . . ?
F186 C18 C19 112.3(4) . . ?
O4 C19 C18 114.2(2) . . ?
O4 C19 C20 128.26(19) . . ?
C20 C19 C18 117.53(19) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.67(19) . . ?
C21 C20 H20 119.2 . . ?
O5 C21 C20 128.67(19) . . ?
O5 C21 C22 113.1(2) . . ?
C20 C21 C22 118.24(19) . . ?
F221 C22 C21 113.7(10) . . ?
F221 C22 F222 112.7(15) . . ?
F222 C22 C21 103.4(11) . . ?
F223 C22 C21 117.4(8) . . ?
F223 C22 F221 106.0(13) . . ?
F223 C22 F222 103.5(14) . . ?
F226 C22 C21 106.6(6) . . ?
F224 C22 C21 113.6(6) . . ?
F224 C22 F226 107.1(9) . . ?
F224 C22 F225 105.1(8) . . ?
F225 C22 C21 113.7(7) . . ?
F225 C22 F226 110.8(8) . . ?
F231 C23 C24 106.2(3) . . ?
F232 C23 F231 97.2(6) . . ?
F232 C23 C24 113.4(4) . . ?
F233 C23 F231 103.1(5) . . ?
F233 C23 F232 120.9(7) . . ?
F233 C23 C24 112.9(5) . . ?
F234 C23 F235 109.9(10) . . ?
F234 C23 F236 103.2(8) . . ?
F234 C23 C24 112.9(6) . . ?
F235 C23 F236 103.9(8) . . ?
F235 C23 C24 117.0(5) . . ?
F236 C23 C24 108.5(4) . . ?
O6 C24 C23 114.5(2) . . ?
O6 C24 C25 128.0(2) . . ?
C25 C24 C23 117.5(2) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
O7 C26 C25 128.7(2) . . ?
O7 C26 C27 113.8(2) . . ?
C25 C26 C27 117.5(2) . . ?
C26 C27 F274 102.6(7) . . ?
F271 C27 C26 114.3(3) . . ?
F271 C27 F272 108.3(6) . . ?
F271 C27 F273 108.2(5) . . ?
F272 C27 C26 111.1(4) . . ?
F273 C27 C26 108.9(5) . . ?
F273 C27 F272 105.7(4) . . ?
F275 C27 C26 111.6(11) . . ?
F275 C27 F274 105.6(17) . . ?
F276 C27 C26 118.9(8) . . ?
F276 C27 F274 93.4(16) . . ?
F276 C27 F275 119.9(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
