#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:55:05 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059888.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059888
loop_
_publ_author_name
'Ahmed, Zubair'
'Avila, Harold C.'
'Carvalho, Rafael S.'
'Kai, Jiang'
'Resende, J. A. L. C.'
'Bandini, Elisa'
'Barbieri, Andrea'
'Cremona, Marco'
_publ_section_title
;
 Bright neodymium complexes for efficient near infra-red organic light
 emitting diodes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14161
_journal_page_last               14170
_journal_paper_doi               10.1039/D0NJ00403K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C29 H19 F18 Nd O8 S'
_chemical_formula_sum            'C29 H19 F18 Nd O8 S'
_chemical_formula_weight         1013.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.029(4)
_cell_angle_beta                 93.009(4)
_cell_angle_gamma                101.760(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0548(8)
_cell_length_b                   13.6467(12)
_cell_length_c                   14.5545(13)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_cell_volume                     1894.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      295.0
_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_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_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_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
_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_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0226
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6694
_reflns_number_total             7199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00403k2.cif
_cod_data_source_block           mo_nd_dbso
_cod_depositor_comments
;Adding full bibliography for 7059888--7059890.cif.

 Adding full bibliography for 7059888--7059890.cif.
;
_cod_database_code               7059888
_shelx_shelxl_version_number     2016/6
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) . . . . ?
