# 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 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rf1610t
_database_code_depnum_ccdc_archive 'CCDC 2075740'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Nd(L)3(EtOH)2]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 F9 Nd O8'
_chemical_formula_sum            'C46 H36 F9 Nd O8'
_chemical_formula_weight         1031.99

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3963(3)
_cell_length_b                   15.9698(5)
_cell_length_c                   29.1157(8)
_cell_angle_alpha                89.054(2)
_cell_angle_beta                 85.936(2)
_cell_angle_gamma                74.224(2)
_cell_volume                     4193.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.333
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19590
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         27.904
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19590
_reflns_number_gt                16066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+11.8934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19590
_refine_ls_number_parameters     1158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.47201(3) 0.84164(2) 0.45995(2) 0.01285(8) Uani 1 1 d . . . . .
C1 C 0.7555(7) 0.6129(4) 0.5439(2) 0.0202(12) Uani 1 1 d . . . . .
F1 F 0.8513(4) 0.5353(2) 0.53876(12) 0.0276(8) Uani 1 1 d . . . . .
O1 O 0.6412(5) 0.7405(2) 0.50470(13) 0.0175(8) Uani 1 1 d . . . . .
Nd2 Nd 0.54796(3) 0.65491(2) 0.95700(2) 0.01138(7) Uani 1 1 d . . . . .
C2 C 0.7163(6) 0.6614(3) 0.49866(18) 0.0121(11) Uani 1 1 d . . . . .
F2 F 0.6338(4) 0.6024(3) 0.56604(15) 0.0527(13) Uani 1 1 d . . . . .
O2 O 0.6249(5) 0.7277(2) 0.41093(13) 0.0174(8) Uani 1 1 d . . . . .
F3 F 0.8128(5) 0.6582(2) 0.57197(12) 0.0335(9) Uani 1 1 d . . . . .
C3 C 0.7602(6) 0.6165(3) 0.45773(19) 0.0178(12) Uani 1 1 d . . . . .
H3 H 0.821560 0.558435 0.458308 0.021 Uiso 1 1 calc R U . . .
O3 O 0.3037(4) 0.9899(2) 0.45633(12) 0.0145(8) Uani 1 1 d . . . . .
F4 F 0.1215(4) 1.1638(2) 0.44923(12) 0.0291(8) Uani 1 1 d . . . . .
C4 C 0.7164(7) 0.6543(4) 0.41487(19) 0.0164(12) Uani 1 1 d . . . . .
O4 O 0.5157(4) 0.9115(2) 0.38760(13) 0.0148(8) Uani 1 1 d . . . . .
F5 F 0.0085(4) 1.1172(2) 0.39705(12) 0.0236(8) Uani 1 1 d . . . . .
C5 C 0.7817(6) 0.6061(3) 0.37133(19) 0.0144(11) Uani 1 1 d . . . . .
O5 O 0.3205(5) 0.7568(3) 0.49549(13) 0.0215(9) Uani 1 1 d . . . . .
F6 F 0.0097(4) 1.0648(3) 0.46583(13) 0.0363(10) Uani 1 1 d . . . . .
C6 C 0.7106(6) 0.6293(3) 0.33156(19) 0.0136(11) Uani 1 1 d . . . . .
H6 H 0.620521 0.674475 0.332459 0.016 Uiso 1 1 calc R U . . .
O6 O 0.3062(4) 0.8147(2) 0.40695(13) 0.0172(8) Uani 1 1 d . . . . .
F7 F 0.0799(4) 0.6259(2) 0.50891(12) 0.0313(9) Uani 1 1 d . . . . .
C7 C 0.7689(6) 0.5871(3) 0.28928(19) 0.0142(11) Uani 1 1 d . . . . .
O7 O 0.4387(5) 0.9026(2) 0.53937(13) 0.0198(8) Uani 1 1 d . . . . .
H7 H 0.401850 0.953580 0.545110 0.030 Uiso 1 1 d . U . . .
F8 F 0.1603(4) 0.6941(3) 0.55976(12) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.6968(7) 0.6102(4) 0.2476(2) 0.0213(13) Uani 1 1 d . . . . .
H8 H 0.605018 0.653843 0.247971 0.026 Uiso 1 1 calc R U . . .
O8 O 0.6814(4) 0.9158(2) 0.46668(12) 0.0142(8) Uani 1 1 d . . . . .
H8A H 0.709589 0.932569 0.493820 0.021 Uiso 1 1 d . U . . .
F9 F 0.3088(4) 0.5845(2) 0.52400(13) 0.0321(9) Uani 1 1 d . . . . .
C9 C 0.7595(7) 0.5695(4) 0.2068(2) 0.0249(14) Uani 1 1 d . . . . .
H9 H 0.710580 0.585232 0.179192 0.030 Uiso 1 1 calc R U . . .
O9 O 0.7017(5) 0.7357(3) 0.98647(12) 0.0187(9) Uani 1 1 d . . . . .
O10 O 0.7187(4) 0.6827(2) 0.89781(13) 0.0148(8) Uani 1 1 d . . . . .
C10 C 0.8952(8) 0.5049(4) 0.2057(2) 0.0271(14) Uani 1 1 d . . . . .
H10 H 0.938016 0.477613 0.177357 0.033 Uiso 1 1 calc R U . . .
F10 F 0.8689(4) 0.7931(2) 1.04246(12) 0.0289(8) Uani 1 1 d . . . . .
C11 C 0.9659(8) 0.4810(4) 0.2452(2) 0.0256(14) Uani 1 1 d . . . . .
H11 H 1.057468 0.437032 0.243855 0.031 Uiso 1 1 calc R U . . .
O11 O 0.7027(4) 0.5039(2) 0.94733(12) 0.0134(7) Uani 1 1 d . . . . .
F11 F 0.9336(4) 0.8732(2) 0.98953(12) 0.0247(8) Uani 1 1 d . . . . .
C12 C 0.9059(6) 0.5202(4) 0.2881(2) 0.0171(12) Uani 1 1 d . . . . .
O12 O 0.4987(4) 0.5911(2) 0.88663(13) 0.0150(8) Uani 1 1 d . . . . .
F12 F 0.7077(4) 0.9040(2) 1.01800(12) 0.0283(8) Uani 1 1 d . . . . .
C13 C 0.9752(7) 0.4972(4) 0.3297(2) 0.0219(13) Uani 1 1 d . . . . .
H13 H 1.065705 0.452436 0.329402 0.026 Uiso 1 1 calc R U . . .
O13 O 0.3816(4) 0.7562(2) 1.00789(13) 0.0164(8) Uani 1 1 d . . . . .
F13 F 0.9862(4) 0.4117(2) 0.94754(13) 0.0277(8) Uani 1 1 d . . . . .
C14 C 0.9159(6) 0.5375(4) 0.3699(2) 0.0200(12) Uani 1 1 d . . . . .
H14 H 0.964040 0.519840 0.397484 0.024 Uiso 1 1 calc R U . . .
O14 O 0.4027(4) 0.7719(2) 0.91311(13) 0.0167(8) Uani 1 1 d . . . . .
F14 F 0.9897(4) 0.3690(2) 0.87772(12) 0.0266(8) Uani 1 1 d . . . . .
C15 C 0.0945(6) 1.0918(4) 0.4327(2) 0.0203(12) Uani 1 1 d . . . . .
O15 O 0.5736(4) 0.5911(2) 1.03584(13) 0.0158(8) Uani 1 1 d . . . . .
H15 H 0.594920 0.542529 1.042599 0.024 Uiso 1 1 d . U . . .
F15 F 0.8594(4) 0.3247(2) 0.93202(13) 0.0273(8) Uani 1 1 d . . . . .
C16 C 0.2381(6) 1.0225(3) 0.42037(19) 0.0147(11) Uani 1 1 d . . . . .
O16 O 0.3254(4) 0.5913(2) 0.97254(12) 0.0153(8) Uani 1 1 d . . . . .
H16 H 0.298620 0.573640 0.998250 0.023 Uiso 1 1 d . U . . .
F16 F 0.2126(5) 0.9666(2) 1.04901(12) 0.0342(9) Uani 1 1 d . . . . .
C17 C 0.2825(6) 1.0085(3) 0.37490(19) 0.0163(12) Uani 1 1 d . . . . .
H17 H 0.216194 1.035600 0.352475 0.020 Uiso 1 1 calc R U . . .
F17 F 0.1598(5) 0.8513(3) 1.07311(14) 0.0458(12) Uani 1 1 d . . . . .
F18 F 0.3773(5) 0.8642(3) 1.07839(14) 0.0520(13) Uani 1 1 d . . . . .
C18 C 0.4277(6) 0.9536(3) 0.35967(19) 0.0141(11) Uani 1 1 d . . . . .
C19 C 0.4796(6) 0.9455(3) 0.31014(19) 0.0156(11) Uani 1 1 d . . . . .
C21 C 0.4569(7) 0.9810(4) 0.2284(2) 0.0194(12) Uani 1 1 d . . . . .
C20 C 0.4030(7) 0.9936(4) 0.2758(2) 0.0184(12) Uani 1 1 d . . . . .
H20 H 0.312319 1.036108 0.283557 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4276(8) 1.0145(4) 0.1480(2) 0.0303(15) Uani 1 1 d . . . . .
H23 H 0.371883 1.045762 0.124136 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3741(7) 1.0292(4) 0.1930(2) 0.0248(14) Uani 1 1 d . . . . .
H22 H 0.282482 1.071226 0.200475 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5653(7) 0.9529(4) 0.1367(2) 0.0258(14) Uani 1 1 d . . . . .
H24 H 0.602907 0.944571 0.105451 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6435(7) 0.9060(4) 0.1700(2) 0.0240(13) Uani 1 1 d . . . . .
H25 H 0.734151 0.863670 0.161791 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5924(7) 0.9188(4) 0.2177(2) 0.0208(13) Uani 1 1 d . . . . .
C27 C 0.6718(7) 0.8696(4) 0.2531(2) 0.0202(12) Uani 1 1 d . . . . .
H27 H 0.763283 0.827452 0.245672 0.024 Uiso 1 1 calc R U . . .
C29 C 0.1951(6) 0.6546(4) 0.51881(19) 0.0172(11) Uani 1 1 d . . . . .
C28 C 0.6167(7) 0.8826(4) 0.2981(2) 0.0223(13) Uani 1 1 d . . . . .
H28 H 0.670758 0.849217 0.321695 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2277(6) 0.7637(3) 0.40204(19) 0.0137(11) Uani 1 1 d . . . . .
C31 C 0.1867(7) 0.7130(4) 0.43861(19) 0.0189(12) Uani 1 1 d . . . . .
H31 H 0.123194 0.677512 0.433221 0.023 Uiso 1 1 calc R U . . .
C30 C 0.2375(6) 0.7145(3) 0.48171(18) 0.0146(11) Uani 1 1 d . . . . .
C33 C 0.1809(6) 0.7558(3) 0.35475(18) 0.0131(11) Uani 1 1 d . . . . .
C34 C 0.2682(6) 0.7775(3) 0.31803(19) 0.0128(11) Uani 1 1 d . . . . .
H34 H 0.350840 0.797980 0.324258 0.015 Uiso 1 1 calc R U . . .
C35 C 0.2360(6) 0.7697(3) 0.27175(19) 0.0133(11) Uani 1 1 d . . . . .
C36 C 0.3248(6) 0.7908(4) 0.23442(19) 0.0164(11) Uani 1 1 d . . . . .
H36 H 0.409334 0.809736 0.240343 0.020 Uiso 1 1 calc R U . . .
C37 C 0.2906(7) 0.7844(4) 0.1898(2) 0.0202(13) Uani 1 1 d . . . . .
H37 H 0.349371 0.800055 0.165010 0.024 Uiso 1 1 calc R U . . .
C38 C 0.1665(7) 0.7542(4) 0.1813(2) 0.0218(13) Uani 1 1 d . . . . .
H38 H 0.143600 0.748749 0.150438 0.026 Uiso 1 1 calc R U . . .
C39 C 0.0792(7) 0.7327(4) 0.2164(2) 0.0191(12) Uani 1 1 d . . . . .
H39 H -0.002965 0.712231 0.209630 0.023 Uiso 1 1 calc R U . . .
C40 C 0.1100(6) 0.7405(3) 0.26275(19) 0.0141(11) Uani 1 1 d . . . . .
C41 C 0.0222(6) 0.7199(4) 0.30087(19) 0.0159(11) Uani 1 1 d . . . . .
H41 H -0.062509 0.700864 0.295428 0.019 Uiso 1 1 calc R U . . .
C42 C 0.0575(6) 0.7269(3) 0.34520(19) 0.0158(11) Uani 1 1 d . . . . .
H42 H -0.002429 0.711919 0.369935 0.019 Uiso 1 1 calc R U . . .
C43 C 0.4825(6) 0.8628(4) 0.58380(18) 0.0170(12) Uani 1 1 d . . . . .
H43A H 0.474214 0.909157 0.606783 0.020 Uiso 1 1 calc R U . . .
H43B H 0.587380 0.827973 0.580519 0.020 Uiso 1 1 calc R U . . .
C44 C 0.3873(7) 0.8052(4) 0.60072(19) 0.0197(12) Uani 1 1 d . . . . .
H44A H 0.283100 0.839131 0.603135 0.030 Uiso 1 1 calc R U . . .
H44B H 0.416441 0.782006 0.631052 0.030 Uiso 1 1 calc R U . . .
H44C H 0.400381 0.757033 0.579030 0.030 Uiso 1 1 calc R U . . .
C45 C 0.8215(7) 0.8774(4) 0.4405(2) 0.0253(14) Uani 1 1 d . . . . .
H45A H 0.816333 0.823115 0.425627 0.030 Uiso 1 1 calc R U . . .
H45B H 0.902084 0.862054 0.461833 0.030 Uiso 1 1 calc R U . . .
C46 C 0.8568(8) 0.9365(5) 0.4050(3) 0.0371(17) Uani 1 1 d . . . . .
H46A H 0.952352 0.908544 0.388697 0.056 Uiso 1 1 calc R U . . .
H46B H 0.862334 0.990359 0.419577 0.056 Uiso 1 1 calc R U . . .
H46C H 0.779209 0.950186 0.383118 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8246(6) 0.8382(4) 1.00452(18) 0.0167(11) Uani 1 1 d . . . . .
C48 C 0.7830(6) 0.7817(3) 0.96898(18) 0.0128(10) Uani 1 1 d . . . . .
C49 C 0.8276(6) 0.7883(3) 0.92313(18) 0.0123(10) Uani 1 1 d . . . . .
H49 H 0.884737 0.827502 0.914505 0.015 Uiso 1 1 calc R U . . .
C50 C 0.7903(5) 0.7379(3) 0.88868(18) 0.0106(10) Uani 1 1 d . . . . .
C51 C 0.8293(6) 0.7500(3) 0.83889(18) 0.0111(10) Uani 1 1 d . . . . .
C52 C 0.7452(6) 0.7272(3) 0.80745(19) 0.0136(11) Uani 1 1 d . . . . .
H52 H 0.666035 0.703880 0.818029 0.016 Uiso 1 1 calc R U . . .
C53 C 0.7725(6) 0.7374(3) 0.75982(19) 0.0132(11) Uani 1 1 d . . . . .
C54 C 0.6871(7) 0.7130(4) 0.7270(2) 0.0177(12) Uani 1 1 d . . . . .
H54 H 0.604569 0.692164 0.737094 0.021 Uiso 1 1 calc R U . . .
C55 C 0.7226(7) 0.7192(4) 0.6808(2) 0.0206(13) Uani 1 1 d . . . . .
H55 H 0.665954 0.701171 0.659080 0.025 Uiso 1 1 calc R U . . .
C56 C 0.8429(7) 0.7521(4) 0.6652(2) 0.0232(13) Uani 1 1 d . . . . .
H56 H 0.865888 0.756678 0.633149 0.028 Uiso 1 1 calc R U . . .
C57 C 0.9258(7) 0.7773(4) 0.6959(2) 0.0189(12) Uani 1 1 d . . . . .
H57 H 1.005954 0.799573 0.685075 0.023 Uiso 1 1 calc R U . . .
C58 C 0.8939(6) 0.7707(3) 0.74419(19) 0.0139(11) Uani 1 1 d . . . . .
C59 C 0.9790(6) 0.7945(3) 0.77721(19) 0.0144(11) Uani 1 1 d . . . . .
H59 H 1.058778 0.817708 0.767101 0.017 Uiso 1 1 calc R U . . .
C60 C 0.9493(6) 0.7849(3) 0.82355(19) 0.0138(11) Uani 1 1 d . . . . .
H60 H 1.007957 0.801323 0.845200 0.017 Uiso 1 1 calc R U . . .
C61 C 0.9040(7) 0.3939(4) 0.91622(19) 0.0198(12) Uani 1 1 d . . . . .
C62 C 0.7650(6) 0.4698(3) 0.90911(19) 0.0136(11) Uani 1 1 d . . . . .
C63 C 0.7246(6) 0.4875(3) 0.86520(19) 0.0146(11) Uani 1 1 d . . . . .
H63 H 0.790626 0.460461 0.840180 0.017 Uiso 1 1 calc R U . . .
C64 C 0.5840(6) 0.5464(3) 0.85606(18) 0.0141(11) Uani 1 1 d . . . . .
C65 C 0.5299(6) 0.5555(4) 0.8084(2) 0.0174(12) Uani 1 1 d . . . . .
C66 C 0.3958(7) 0.6199(4) 0.8012(2) 0.0199(12) Uani 1 1 d . . . . .
H66 H 0.343852 0.655240 0.826312 0.024 Uiso 1 1 calc R U . . .
C67 C 0.3400(7) 0.6319(4) 0.7585(2) 0.0240(13) Uani 1 1 d . . . . .
H67 H 0.249681 0.675002 0.754339 0.029 Uiso 1 1 calc R U . . .
C68 C 0.4154(6) 0.5810(4) 0.7209(2) 0.0181(12) Uani 1 1 d . . . . .
C69 C 0.3595(7) 0.5919(4) 0.6758(2) 0.0256(14) Uani 1 1 d . . . . .
H69 H 0.268459 0.633784 0.670839 0.031 Uiso 1 1 calc R U . . .
C70 C 0.4380(7) 0.5417(4) 0.6400(2) 0.0249(13) Uani 1 1 d . . . . .
H70 H 0.401549 0.550230 0.610225 0.030 Uiso 1 1 calc R U . . .
C71 C 0.5721(7) 0.4775(4) 0.6463(2) 0.0235(13) Uani 1 1 d . . . . .
H71 H 0.624495 0.442842 0.621089 0.028 Uiso 1 1 calc R U . . .
C72 C 0.6253(7) 0.4659(4) 0.6888(2) 0.0201(12) Uani 1 1 d . . . . .
H72 H 0.715312 0.422684 0.693143 0.024 Uiso 1 1 calc R U . . .
C73 C 0.5495(7) 0.5168(4) 0.7267(2) 0.0178(12) Uani 1 1 d . . . . .
C74 C 0.6051(7) 0.5053(4) 0.7717(2) 0.0195(12) Uani 1 1 d . . . . .
H74 H 0.695367 0.462425 0.776224 0.023 Uiso 1 1 calc R U . . .
C75 C 0.2658(7) 0.8811(3) 1.0510(2) 0.0188(12) Uani 1 1 d . . . . .
C76 C 0.3148(6) 0.8363(4) 1.00432(18) 0.0125(11) Uani 1 1 d . . . . .
C77 C 0.2758(6) 0.8839(3) 0.96497(19) 0.0146(11) Uani 1 1 d . . . . .
H77 H 0.223933 0.943818 0.967763 0.018 Uiso 1 1 calc R U . . .
C78 C 0.3108(6) 0.8461(3) 0.92073(18) 0.0131(11) Uani 1 1 d . . . . .
C79 C 0.2369(6) 0.8928(3) 0.87993(18) 0.0134(11) Uani 1 1 d . . . . .
C80 C 0.3018(6) 0.8710(3) 0.83659(18) 0.0123(11) Uani 1 1 d . . . . .
H80 H 0.393108 0.827010 0.832918 0.015 Uiso 1 1 calc R U . . .
C81 C 0.2350(6) 0.9130(3) 0.79695(18) 0.0135(11) Uani 1 1 d . . . . .
C82 C 0.2985(6) 0.8918(4) 0.75181(19) 0.0160(11) Uani 1 1 d . . . . .
H82 H 0.391007 0.849047 0.747426 0.019 Uiso 1 1 calc R U . . .
C83 C 0.2299(7) 0.9313(4) 0.7144(2) 0.0205(12) Uani 1 1 d . . . . .
H83 H 0.275290 0.916674 0.684345 0.025 Uiso 1 1 calc R U . . .
C84 C 0.0903(7) 0.9943(4) 0.7204(2) 0.0210(13) Uani 1 1 d . . . . .
H84 H 0.041953 1.021250 0.694270 0.025 Uiso 1 1 calc R U . . .
C85 C 0.0252(7) 1.0165(4) 0.7635(2) 0.0191(12) Uani 1 1 d . . . . .
H85 H -0.067950 1.058837 0.767198 0.023 Uiso 1 1 calc R U . . .
C86 C 0.0964(6) 0.9762(4) 0.80331(19) 0.0154(11) Uani 1 1 d . . . . .
C87 C 0.0317(7) 0.9978(4) 0.84868(19) 0.0188(12) Uani 1 1 d . . . . .
H87 H -0.060586 1.040734 0.853046 0.023 Uiso 1 1 calc R U . . .
C88 C 0.1005(6) 0.9576(4) 0.88612(18) 0.0150(11) Uani 1 1 d . . . . .
H88 H 0.056669 0.973225 0.916265 0.018 Uiso 1 1 calc R U . . .
C89 C 0.5310(6) 0.6291(4) 1.08164(18) 0.0159(11) Uani 1 1 d . . . . .
H89A H 0.535584 0.582069 1.104510 0.019 Uiso 1 1 calc R U . . .
H89B H 0.427444 0.666125 1.082536 0.019 Uiso 1 1 calc R U . . .
C90 C 0.6307(7) 0.6827(4) 1.09414(19) 0.0188(12) Uani 1 1 d . . . . .
H90A H 0.732572 0.645673 1.094536 0.028 Uiso 1 1 calc R U . . .
H90B H 0.597941 0.708594 1.124684 0.028 Uiso 1 1 calc R U . . .
H90C H 0.626843 0.729068 1.071381 0.028 Uiso 1 1 calc R U . . .
C91 C 0.1884(6) 0.6356(4) 0.9517(2) 0.0220(12) Uani 1 1 d . . . . .
H91A H 0.210791 0.671718 0.925723 0.026 Uiso 1 1 calc R U . . .
H91B H 0.120763 0.674572 0.974772 0.026 Uiso 1 1 calc R U . . .
C92 C 0.1145(9) 0.5720(5) 0.9349(3) 0.053(2) Uani 1 1 d . . . . .
H92A H 0.180727 0.534168 0.911629 0.080 Uiso 1 1 calc R U . . .
H92B H 0.022707 0.603289 0.921199 0.080 Uiso 1 1 calc R U . . .
H92C H 0.091346 0.536694 0.960693 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.380(4) . ?
Nd1 O6 2.392(4) . ?
Nd1 O5 2.392(4) . ?
Nd1 O2 2.405(4) . ?
Nd1 O4 2.429(4) . ?
Nd1 O3 2.470(4) . ?
Nd1 O7 2.490(4) . ?
Nd1 O8 2.577(4) . ?
C1 F2 1.322(7) . ?
C1 F1 1.323(7) . ?
C1 F3 1.331(7) . ?
C1 C2 1.534(7) . ?
O1 C2 1.276(7) . ?
Nd2 O13 2.373(4) . ?
Nd2 O10 2.389(4) . ?
Nd2 O9 2.390(4) . ?
Nd2 O14 2.402(4) . ?
Nd2 O12 2.431(4) . ?
Nd2 O11 2.463(3) . ?
Nd2 O15 2.496(4) . ?
Nd2 O16 2.572(4) . ?
C2 C3 1.379(8) . ?
O2 C4 1.260(7) . ?
C3 C4 1.416(7) . ?
C3 H3 0.9500 . ?
O3 C16 1.283(6) . ?
F4 C15 1.346(7) . ?
C4 C5 1.497(8) . ?
O4 C18 1.254(6) . ?
F5 C15 1.350(6) . ?
C5 C6 1.373(8) . ?
C5 C14 1.426(8) . ?
O5 C30 1.251(7) . ?
F6 C15 1.347(6) . ?
C6 C7 1.415(8) . ?
C6 H6 0.9500 . ?
O6 C32 1.254(6) . ?
F7 C29 1.336(6) . ?
C7 C8 1.426(8) . ?
C7 C12 1.430(8) . ?
O7 C43 1.467(6) . ?
O7 H7 0.808(4) . ?
F8 C29 1.336(6) . ?
C8 C9 1.379(8) . ?
C8 H8 0.9500 . ?
O8 C45 1.457(7) . ?
O8 H8A 0.917(4) . ?
F9 C29 1.335(7) . ?
C9 C10 1.404(9) . ?
C9 H9 0.9500 . ?
O9 C48 1.273(6) . ?
O10 C50 1.261(6) . ?
C10 C11 1.366(9) . ?
C10 H10 0.9500 . ?
F10 C47 1.337(6) . ?
C11 C12 1.416(8) . ?
C11 H11 0.9500 . ?
O11 C62 1.277(6) . ?
F11 C47 1.339(7) . ?
C12 C13 1.410(8) . ?
O12 C64 1.246(7) . ?
F12 C47 1.338(7) . ?
C13 C14 1.355(8) . ?
C13 H13 0.9500 . ?
O13 C76 1.268(6) . ?
F13 C61 1.318(7) . ?
C14 H14 0.9500 . ?
O14 C78 1.274(6) . ?
F14 C61 1.332(6) . ?
C15 C16 1.519(8) . ?
O15 C89 1.458(6) . ?
O15 H15 0.773(3) . ?
F15 C61 1.347(7) . ?
C16 C17 1.363(7) . ?
O16 C91 1.458(6) . ?
O16 H16 0.842(4) . ?
F16 C75 1.322(6) . ?
C17 C18 1.450(8) . ?
C17 H17 0.9500 . ?
F17 C75 1.338(7) . ?
F18 C75 1.328(7) . ?
C18 C19 1.486(7) . ?
C19 C20 1.373(8) . ?
C19 C28 1.426(8) . ?
C21 C26 1.404(9) . ?
C21 C22 1.423(8) . ?
C21 C20 1.432(8) . ?
C20 H20 0.9500 . ?
C23 C22 1.371(8) . ?
C23 C24 1.418(10) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.349(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.435(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(8) . ?
C27 C28 1.374(8) . ?
C27 H27 0.9500 . ?
C29 C30 1.534(7) . ?
C28 H28 0.9500 . ?
C32 C31 1.422(8) . ?
C32 C33 1.492(7) . ?
C31 C30 1.377(7) . ?
C31 H31 0.9500 . ?
C33 C34 1.398(7) . ?
C33 C42 1.406(8) . ?
C34 C35 1.417(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(8) . ?
C35 C40 1.427(7) . ?
C36 C37 1.371(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.417(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.415(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.423(8) . ?
C41 C42 1.369(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.502(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.469(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.522(7) . ?
C48 C49 1.381(7) . ?
C49 C50 1.416(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.493(7) . ?
C51 C52 1.365(8) . ?
C51 C60 1.430(7) . ?
C52 C53 1.407(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.413(8) . ?
C53 C58 1.428(8) . ?
C54 C55 1.372(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.416(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.359(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.423(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.412(8) . ?
C59 C60 1.373(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.545(8) . ?
C62 C63 1.362(7) . ?
C63 C64 1.437(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.503(8) . ?
C65 C74 1.377(8) . ?
C65 C66 1.420(8) . ?
C66 C67 1.376(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(9) . ?
C67 H67 0.9500 . ?
C68 C73 1.410(8) . ?
C68 C69 1.441(8) . ?
C69 C70 1.365(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.413(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.359(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.409(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.436(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.528(8) . ?
C76 C77 1.380(7) . ?
C77 C78 1.410(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.502(7) . ?
C79 C80 1.370(7) . ?
C79 C88 1.414(8) . ?
C80 C81 1.423(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.411(7) . ?
C81 C86 1.416(8) . ?
C82 C83 1.362(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.422(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.365(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.433(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.421(7) . ?
C87 C88 1.367(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.496(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.483(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O6 128.99(13) . . ?
O1 Nd1 O5 77.42(14) . . ?
O6 Nd1 O5 69.41(13) . . ?
O1 Nd1 O2 70.44(12) . . ?
O6 Nd1 O2 75.85(14) . . ?
O5 Nd1 O2 96.31(14) . . ?
O1 Nd1 O4 129.95(13) . . ?
O6 Nd1 O4 72.11(12) . . ?
O5 Nd1 O4 141.52(13) . . ?
O2 Nd1 O4 74.30(13) . . ?
O1 Nd1 O3 145.85(12) . . ?
O6 Nd1 O3 81.08(13) . . ?
O5 Nd1 O3 104.32(13) . . ?
O2 Nd1 O3 141.15(12) . . ?
O4 Nd1 O3 69.01(12) . . ?
O1 Nd1 O7 73.41(12) . . ?
O6 Nd1 O7 134.01(14) . . ?
O5 Nd1 O7 80.67(13) . . ?
O2 Nd1 O7 143.47(12) . . ?
O4 Nd1 O7 128.64(12) . . ?
O3 Nd1 O7 73.28(12) . . ?
O1 Nd1 O8 77.35(13) . . ?
O6 Nd1 O8 142.30(12) . . ?
O5 Nd1 O8 148.27(12) . . ?
O2 Nd1 O8 93.06(13) . . ?
O4 Nd1 O8 70.21(12) . . ?
O3 Nd1 O8 86.42(12) . . ?
O7 Nd1 O8 73.92(12) . . ?
F2 C1 F1 107.8(5) . . ?
F2 C1 F3 106.5(5) . . ?
F1 C1 F3 106.8(5) . . ?
F2 C1 C2 109.6(5) . . ?
F1 C1 C2 114.2(5) . . ?
F3 C1 C2 111.6(5) . . ?
C2 O1 Nd1 133.7(3) . . ?
O13 Nd2 O10 128.15(13) . . ?
O13 Nd2 O9 76.77(14) . . ?
O10 Nd2 O9 69.09(13) . . ?
O13 Nd2 O14 70.76(12) . . ?
O10 Nd2 O14 75.35(13) . . ?
O9 Nd2 O14 96.16(14) . . ?
O13 Nd2 O12 129.02(13) . . ?
O10 Nd2 O12 73.25(12) . . ?
O9 Nd2 O12 142.34(13) . . ?
O14 Nd2 O12 73.21(13) . . ?
O13 Nd2 O11 145.37(12) . . ?
O10 Nd2 O11 82.89(12) . . ?
O9 Nd2 O11 106.48(13) . . ?
O14 Nd2 O11 140.42(12) . . ?
O12 Nd2 O11 68.99(12) . . ?
O13 Nd2 O15 73.09(12) . . ?
O10 Nd2 O15 134.21(12) . . ?
O9 Nd2 O15 80.62(12) . . ?
O14 Nd2 O15 143.44(12) . . ?
O12 Nd2 O15 129.13(12) . . ?
O11 Nd2 O15 73.52(12) . . ?
O13 Nd2 O16 75.52(13) . . ?
O10 Nd2 O16 143.51(12) . . ?
O9 Nd2 O16 147.09(12) . . ?
O14 Nd2 O16 91.18(13) . . ?
O12 Nd2 O16 70.39(12) . . ?
O11 Nd2 O16 87.05(12) . . ?
O15 Nd2 O16 74.61(12) . . ?
O1 C2 C3 128.2(5) . . ?
O1 C2 C1 113.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C4 O2 Nd1 138.5(4) . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C16 O3 Nd1 124.1(3) . . ?
O2 C4 C3 123.6(5) . . ?
O2 C4 C5 117.1(5) . . ?
C3 C4 C5 119.3(5) . . ?
C18 O4 Nd1 131.3(3) . . ?
C6 C5 C14 119.2(5) . . ?
C6 C5 C4 118.8(5) . . ?
C14 C5 C4 122.0(5) . . ?
C30 O5 Nd1 135.6(4) . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C32 O6 Nd1 139.2(3) . . ?
C6 C7 C8 122.1(5) . . ?
C6 C7 C12 119.0(5) . . ?
C8 C7 C12 118.9(5) . . ?
C43 O7 Nd1 131.9(3) . . ?
C43 O7 H7 104.9(4) . . ?
Nd1 O7 H7 123.1(3) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C45 O8 Nd1 117.0(3) . . ?
C45 O8 H8A 103.8(4) . . ?
Nd1 O8 H8A 124.9(3) . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C48 O9 Nd2 135.4(3) . . ?
C50 O10 Nd2 138.4(3) . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C62 O11 Nd2 124.9(3) . . ?
C13 C12 C11 123.3(6) . . ?
C13 C12 C7 118.4(5) . . ?
C11 C12 C7 118.3(5) . . ?
C64 O12 Nd2 131.3(4) . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C76 O13 Nd2 132.9(3) . . ?
C13 C14 C5 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C5 C14 H14 119.7 . . ?
C78 O14 Nd2 137.8(3) . . ?
F6 C15 F4 106.2(5) . . ?
F6 C15 F5 106.2(5) . . ?
F4 C15 F5 106.8(4) . . ?
F6 C15 C16 112.0(5) . . ?
F4 C15 C16 111.1(5) . . ?
F5 C15 C16 114.1(5) . . ?
C89 O15 Nd2 132.4(3) . . ?
C89 O15 H15 98.8(4) . . ?
Nd2 O15 H15 128.0(3) . . ?
O3 C16 C17 130.2(5) . . ?
O3 C16 C15 111.8(5) . . ?
C17 C16 C15 117.8(5) . . ?
C91 O16 Nd2 117.3(3) . . ?
C91 O16 H16 105.3(4) . . ?
Nd2 O16 H16 125.2(3) . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
O4 C18 C17 121.8(5) . . ?
O4 C18 C19 116.9(5) . . ?
C17 C18 C19 121.4(5) . . ?
C20 C19 C28 118.8(5) . . ?
C20 C19 C18 124.0(5) . . ?
C28 C19 C18 117.1(5) . . ?
C26 C21 C22 120.7(6) . . ?
C26 C21 C20 118.4(5) . . ?
C22 C21 C20 120.9(6) . . ?
C19 C20 C21 121.4(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.3(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C27 120.2(6) . . ?
C21 C26 C25 117.7(6) . . ?
C27 C26 C25 122.1(6) . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
F9 C29 F7 106.9(4) . . ?
F9 C29 F8 107.2(5) . . ?
F7 C29 F8 106.9(5) . . ?
F9 C29 C30 110.2(5) . . ?
F7 C29 C30 113.3(4) . . ?
F8 C29 C30 111.9(4) . . ?
C27 C28 C19 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
C19 C28 H28 119.5 . . ?
O6 C32 C31 123.1(5) . . ?
O6 C32 C33 116.8(5) . . ?
C31 C32 C33 120.1(5) . . ?
C30 C31 C32 121.1(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
O5 C30 C31 128.9(5) . . ?
O5 C30 C29 112.9(5) . . ?
C31 C30 C29 118.2(5) . . ?
C34 C33 C42 118.9(5) . . ?
C34 C33 C32 116.9(5) . . ?
C42 C33 C32 124.2(5) . . ?
C33 C34 C35 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 121.7(5) . . ?
C36 C35 C40 119.4(5) . . ?
C34 C35 C40 118.9(5) . . ?
C37 C36 C35 120.9(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.1(5) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 121.5(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 120.6(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 118.4(5) . . ?
C39 C40 C41 123.2(5) . . ?
C35 C40 C41 118.4(5) . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C33 121.1(5) . . ?
C41 C42 H42 119.4 . . ?
C33 C42 H42 119.4 . . ?
O7 C43 C44 111.7(5) . . ?
O7 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
O7 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 C45 C46 112.3(5) . . ?
O8 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O8 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F12 C47 F10 106.5(4) . . ?
F12 C47 F11 107.0(4) . . ?
F10 C47 F11 106.6(4) . . ?
F12 C47 C48 110.8(5) . . ?
F10 C47 C48 111.6(4) . . ?
F11 C47 C48 114.0(4) . . ?
O9 C48 C49 127.8(5) . . ?
O9 C48 C47 112.7(5) . . ?
C49 C48 C47 119.4(5) . . ?
C48 C49 C50 121.6(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
O10 C50 C49 122.6(5) . . ?
O10 C50 C51 116.1(5) . . ?
C49 C50 C51 121.3(5) . . ?
C52 C51 C60 119.8(5) . . ?
C52 C51 C50 117.9(5) . . ?
C60 C51 C50 122.3(5) . . ?
C51 C52 C53 121.9(5) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 122.2(5) . . ?
C52 C53 C58 118.6(5) . . ?
C54 C53 C58 119.1(5) . . ?
C55 C54 C53 120.5(6) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C57 C56 C55 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 122.6(5) . . ?
C59 C58 C53 118.7(5) . . ?
C57 C58 C53 118.7(5) . . ?
C60 C59 C58 121.7(5) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C51 119.3(5) . . ?
C59 C60 H60 120.3 . . ?
C51 C60 H60 120.3 . . ?
F13 C61 F14 108.4(5) . . ?
F13 C61 F15 106.3(5) . . ?
F14 C61 F15 107.3(5) . . ?
F13 C61 C62 112.4(5) . . ?
F14 C61 C62 113.6(5) . . ?
F15 C61 C62 108.4(5) . . ?
O11 C62 C63 130.6(5) . . ?
O11 C62 C61 111.8(5) . . ?
C63 C62 C61 117.6(5) . . ?
C62 C63 C64 121.2(5) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
O12 C64 C63 123.0(5) . . ?
O12 C64 C65 116.0(5) . . ?
C63 C64 C65 121.0(5) . . ?
C74 C65 C66 119.1(5) . . ?
C74 C65 C64 123.1(5) . . ?
C66 C65 C64 117.8(5) . . ?
C67 C66 C65 120.9(6) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 120.5(6) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C73 120.1(5) . . ?
C67 C68 C69 121.8(6) . . ?
C73 C68 C69 118.1(5) . . ?
C70 C69 C68 119.7(6) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 121.7(6) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C72 C71 C70 119.3(6) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C73 121.3(6) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C68 C73 C72 120.0(5) . . ?
C68 C73 C74 118.3(5) . . ?
C72 C73 C74 121.6(6) . . ?
C65 C74 C73 121.1(5) . . ?
C65 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
F16 C75 F18 107.5(5) . . ?
F16 C75 F17 106.3(5) . . ?
F18 C75 F17 105.7(5) . . ?
F16 C75 C76 114.7(5) . . ?
F18 C75 C76 110.9(5) . . ?
F17 C75 C76 111.2(5) . . ?
O13 C76 C77 128.6(5) . . ?
O13 C76 C75 112.8(4) . . ?
C77 C76 C75 118.4(5) . . ?
C76 C77 C78 121.8(5) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 H77 119.1 . . ?
O14 C78 C77 123.1(5) . . ?
O14 C78 C79 116.8(5) . . ?
C77 C78 C79 120.2(5) . . ?
C80 C79 C88 120.3(5) . . ?
C80 C79 C78 119.3(5) . . ?
C88 C79 C78 120.4(5) . . ?
C79 C80 C81 121.2(5) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C86 119.1(5) . . ?
C82 C81 C80 122.6(5) . . ?
C86 C81 C80 118.2(5) . . ?
C83 C82 C81 121.4(6) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 119.9(5) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.4(5) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C84 C85 C86 120.5(6) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C87 119.4(5) . . ?
C81 C86 C85 118.7(5) . . ?
C87 C86 C85 121.9(5) . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C87 C88 C79 120.0(5) . . ?
C87 C88 H88 120.0 . . ?
C79 C88 H88 120.0 . . ?
O15 C89 C90 111.3(4) . . ?
O15 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
O15 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O16 C91 C92 111.0(5) . . ?
O16 C91 H91A 109.4 . . ?
C92 C91 H91A 109.4 . . ?
O16 C91 H91B 109.4 . . ?
C92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C2 C3 23.1(9) . . . . ?
Nd1 O1 C2 C1 -155.0(4) . . . . ?
F2 C1 C2 O1 68.6(7) . . . . ?
F1 C1 C2 O1 -170.4(5) . . . . ?
F3 C1 C2 O1 -49.1(7) . . . . ?
F2 C1 C2 C3 -109.7(6) . . . . ?
F1 C1 C2 C3 11.3(7) . . . . ?
F3 C1 C2 C3 132.6(5) . . . . ?
O1 C2 C3 C4 -4.0(9) . . . . ?
C1 C2 C3 C4 174.0(5) . . . . ?
Nd1 O2 C4 C3 -1.9(9) . . . . ?
Nd1 O2 C4 C5 178.6(4) . . . . ?
C2 C3 C4 O2 -6.5(9) . . . . ?
C2 C3 C4 C5 173.0(5) . . . . ?
O2 C4 C5 C6 -19.1(8) . . . . ?
C3 C4 C5 C6 161.3(5) . . . . ?
O2 C4 C5 C14 160.4(5) . . . . ?
C3 C4 C5 C14 -19.1(8) . . . . ?
C14 C5 C6 C7 -0.8(8) . . . . ?
C4 C5 C6 C7 178.7(5) . . . . ?
C5 C6 C7 C8 180.0(5) . . . . ?
C5 C6 C7 C12 -1.1(8) . . . . ?
C6 C7 C8 C9 177.9(6) . . . . ?
C12 C7 C8 C9 -1.0(8) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C10 C11 C12 C13 179.9(6) . . . . ?
C10 C11 C12 C7 -0.9(9) . . . . ?
C6 C7 C12 C13 1.8(8) . . . . ?
C8 C7 C12 C13 -179.3(5) . . . . ?
C6 C7 C12 C11 -177.5(5) . . . . ?
C8 C7 C12 C11 1.5(8) . . . . ?
C11 C12 C13 C14 178.6(6) . . . . ?
C7 C12 C13 C14 -0.6(9) . . . . ?
C12 C13 C14 C5 -1.3(9) . . . . ?
C6 C5 C14 C13 2.0(8) . . . . ?
C4 C5 C14 C13 -177.5(5) . . . . ?
Nd1 O3 C16 C17 -31.8(8) . . . . ?
Nd1 O3 C16 C15 153.2(3) . . . . ?
F6 C15 C16 O3 -48.3(7) . . . . ?
F4 C15 C16 O3 70.3(6) . . . . ?
F5 C15 C16 O3 -168.9(4) . . . . ?
F6 C15 C16 C17 136.0(5) . . . . ?
F4 C15 C16 C17 -105.4(6) . . . . ?
F5 C15 C16 C17 15.4(7) . . . . ?
O3 C16 C17 C18 -4.2(9) . . . . ?
C15 C16 C17 C18 170.6(5) . . . . ?
Nd1 O4 C18 C17 34.3(7) . . . . ?
Nd1 O4 C18 C19 -146.4(4) . . . . ?
C16 C17 C18 O4 5.0(8) . . . . ?
C16 C17 C18 C19 -174.3(5) . . . . ?
O4 C18 C19 C20 -173.4(5) . . . . ?
C17 C18 C19 C20 6.0(8) . . . . ?
O4 C18 C19 C28 7.5(7) . . . . ?
C17 C18 C19 C28 -173.1(5) . . . . ?
C28 C19 C20 C21 0.8(8) . . . . ?
C18 C19 C20 C21 -178.2(5) . . . . ?
C26 C21 C20 C19 -1.0(8) . . . . ?
C22 C21 C20 C19 177.9(6) . . . . ?
C24 C23 C22 C21 -1.1(9) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
C20 C21 C22 C23 -178.9(6) . . . . ?
C22 C23 C24 C25 2.1(10) . . . . ?
C23 C24 C25 C26 -2.0(9) . . . . ?
C22 C21 C26 C27 -178.3(5) . . . . ?
C20 C21 C26 C27 0.7(8) . . . . ?
C22 C21 C26 C25 0.1(8) . . . . ?
C20 C21 C26 C25 179.0(5) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C24 C25 C26 C27 179.2(6) . . . . ?
C21 C26 C27 C28 -0.2(9) . . . . ?
C25 C26 C27 C28 -178.4(5) . . . . ?
C26 C27 C28 C19 0.0(9) . . . . ?
C20 C19 C28 C27 -0.3(8) . . . . ?
C18 C19 C28 C27 178.8(5) . . . . ?
Nd1 O6 C32 C31 17.5(9) . . . . ?
Nd1 O6 C32 C33 -160.7(4) . . . . ?
O6 C32 C31 C30 -2.9(9) . . . . ?
C33 C32 C31 C30 175.2(5) . . . . ?
Nd1 O5 C30 C31 -10.9(10) . . . . ?
Nd1 O5 C30 C29 166.5(4) . . . . ?
C32 C31 C30 O5 0.3(10) . . . . ?
C32 C31 C30 C29 -176.9(5) . . . . ?
F9 C29 C30 O5 -75.8(6) . . . . ?
F7 C29 C30 O5 164.4(5) . . . . ?
F8 C29 C30 O5 43.3(7) . . . . ?
F9 C29 C30 C31 101.8(6) . . . . ?
F7 C29 C30 C31 -18.0(7) . . . . ?
F8 C29 C30 C31 -139.0(5) . . . . ?
O6 C32 C33 C34 23.2(7) . . . . ?
C31 C32 C33 C34 -155.0(5) . . . . ?
O6 C32 C33 C42 -157.8(5) . . . . ?
C31 C32 C33 C42 24.0(8) . . . . ?
C42 C33 C34 C35 -1.0(8) . . . . ?
C32 C33 C34 C35 178.1(5) . . . . ?
C33 C34 C35 C36 -179.4(5) . . . . ?
C33 C34 C35 C40 1.2(8) . . . . ?
C34 C35 C36 C37 -178.8(5) . . . . ?
C40 C35 C36 C37 0.6(8) . . . . ?
C35 C36 C37 C38 -1.5(8) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C38 C39 C40 C35 -1.3(8) . . . . ?
C38 C39 C40 C41 179.4(6) . . . . ?
C36 C35 C40 C39 0.8(8) . . . . ?
C34 C35 C40 C39 -179.8(5) . . . . ?
C36 C35 C40 C41 -179.9(5) . . . . ?
C34 C35 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C42 178.8(5) . . . . ?
C35 C40 C41 C42 -0.6(8) . . . . ?
C40 C41 C42 C33 0.8(8) . . . . ?
C34 C33 C42 C41 0.0(8) . . . . ?
C32 C33 C42 C41 -179.0(5) . . . . ?
Nd1 O7 C43 C44 -73.3(6) . . . . ?
Nd1 O8 C45 C46 116.1(5) . . . . ?
Nd2 O9 C48 C49 -11.7(9) . . . . ?
Nd2 O9 C48 C47 164.6(4) . . . . ?
F12 C47 C48 O9 -72.5(6) . . . . ?
F10 C47 C48 O9 45.9(6) . . . . ?
F11 C47 C48 O9 166.8(5) . . . . ?
F12 C47 C48 C49 104.2(6) . . . . ?
F10 C47 C48 C49 -137.4(5) . . . . ?
F11 C47 C48 C49 -16.5(7) . . . . ?
O9 C48 C49 C50 -3.1(9) . . . . ?
C47 C48 C49 C50 -179.3(5) . . . . ?
Nd2 O10 C50 C49 24.2(8) . . . . ?
Nd2 O10 C50 C51 -153.5(4) . . . . ?
C48 C49 C50 O10 -2.2(8) . . . . ?
C48 C49 C50 C51 175.5(5) . . . . ?
O10 C50 C51 C52 22.9(7) . . . . ?
C49 C50 C51 C52 -154.9(5) . . . . ?
O10 C50 C51 C60 -157.7(5) . . . . ?
C49 C50 C51 C60 24.5(7) . . . . ?
C60 C51 C52 C53 -0.3(8) . . . . ?
C50 C51 C52 C53 179.2(4) . . . . ?
C51 C52 C53 C54 179.2(5) . . . . ?
C51 C52 C53 C58 1.4(8) . . . . ?
C52 C53 C54 C55 -176.2(5) . . . . ?
C58 C53 C54 C55 1.6(8) . . . . ?
C53 C54 C55 C56 -1.6(8) . . . . ?
C54 C55 C56 C57 0.6(9) . . . . ?
C55 C56 C57 C58 0.3(9) . . . . ?
C56 C57 C58 C59 178.7(6) . . . . ?
C56 C57 C58 C53 -0.2(8) . . . . ?
C52 C53 C58 C59 -1.8(7) . . . . ?
C54 C53 C58 C59 -179.7(5) . . . . ?
C52 C53 C58 C57 177.2(5) . . . . ?
C54 C53 C58 C57 -0.7(7) . . . . ?
C57 C58 C59 C60 -177.8(5) . . . . ?
C53 C58 C59 C60 1.1(8) . . . . ?
C58 C59 C60 C51 0.0(8) . . . . ?
C52 C51 C60 C59 -0.5(8) . . . . ?
C50 C51 C60 C59 -179.9(5) . . . . ?
Nd2 O11 C62 C63 -28.8(8) . . . . ?
Nd2 O11 C62 C61 154.4(3) . . . . ?
F13 C61 C62 O11 -42.7(6) . . . . ?
F14 C61 C62 O11 -166.3(5) . . . . ?
F15 C61 C62 O11 74.6(6) . . . . ?
F13 C61 C62 C63 140.0(5) . . . . ?
F14 C61 C62 C63 16.4(7) . . . . ?
F15 C61 C62 C63 -102.7(5) . . . . ?
O11 C62 C63 C64 -7.6(9) . . . . ?
C61 C62 C63 C64 169.1(5) . . . . ?
Nd2 O12 C64 C63 31.6(7) . . . . ?
Nd2 O12 C64 C65 -149.9(4) . . . . ?
C62 C63 C64 O12 7.8(8) . . . . ?
C62 C63 C64 C65 -170.6(5) . . . . ?
O12 C64 C65 C74 -174.4(5) . . . . ?
C63 C64 C65 C74 4.1(8) . . . . ?
O12 C64 C65 C66 6.5(7) . . . . ?
C63 C64 C65 C66 -175.0(5) . . . . ?
C74 C65 C66 C67 0.8(9) . . . . ?
C64 C65 C66 C67 179.9(5) . . . . ?
C65 C66 C67 C68 -0.5(9) . . . . ?
C66 C67 C68 C73 0.0(9) . . . . ?
C66 C67 C68 C69 179.8(6) . . . . ?
C67 C68 C69 C70 178.9(6) . . . . ?
C73 C68 C69 C70 -1.2(8) . . . . ?
C68 C69 C70 C71 1.4(9) . . . . ?
C69 C70 C71 C72 -0.7(9) . . . . ?
C70 C71 C72 C73 -0.2(9) . . . . ?
C67 C68 C73 C72 -179.8(6) . . . . ?
C69 C68 C73 C72 0.4(8) . . . . ?
C67 C68 C73 C74 0.2(8) . . . . ?
C69 C68 C73 C74 -179.6(5) . . . . ?
C71 C72 C73 C68 0.3(9) . . . . ?
C71 C72 C73 C74 -179.7(5) . . . . ?
C66 C65 C74 C73 -0.5(8) . . . . ?
C64 C65 C74 C73 -179.6(5) . . . . ?
C68 C73 C74 C65 0.0(8) . . . . ?
C72 C73 C74 C65 -179.9(6) . . . . ?
Nd2 O13 C76 C77 25.2(9) . . . . ?
Nd2 O13 C76 C75 -158.8(4) . . . . ?
F16 C75 C76 O13 171.9(5) . . . . ?
F18 C75 C76 O13 49.9(7) . . . . ?
F17 C75 C76 O13 -67.4(6) . . . . ?
F16 C75 C76 C77 -11.7(8) . . . . ?
F18 C75 C76 C77 -133.6(5) . . . . ?
F17 C75 C76 C77 109.0(6) . . . . ?
O13 C76 C77 C78 -1.2(9) . . . . ?
C75 C76 C77 C78 -176.9(5) . . . . ?
Nd2 O14 C78 C77 4.8(9) . . . . ?
Nd2 O14 C78 C79 -174.2(4) . . . . ?
C76 C77 C78 O14 -13.6(8) . . . . ?
C76 C77 C78 C79 165.4(5) . . . . ?
O14 C78 C79 C80 -21.4(7) . . . . ?
C77 C78 C79 C80 159.5(5) . . . . ?
O14 C78 C79 C88 157.7(5) . . . . ?
C77 C78 C79 C88 -21.4(8) . . . . ?
C88 C79 C80 C81 0.5(8) . . . . ?
C78 C79 C80 C81 179.5(5) . . . . ?
C79 C80 C81 C82 -179.6(5) . . . . ?
C79 C80 C81 C86 -2.2(8) . . . . ?
C86 C81 C82 C83 0.6(8) . . . . ?
C80 C81 C82 C83 178.0(5) . . . . ?
C81 C82 C83 C84 -1.0(9) . . . . ?
C82 C83 C84 C85 0.8(9) . . . . ?
C83 C84 C85 C86 -0.2(9) . . . . ?
C82 C81 C86 C87 179.9(5) . . . . ?
C80 C81 C86 C87 2.3(8) . . . . ?
C82 C81 C86 C85 0.0(8) . . . . ?
C80 C81 C86 C85 -177.5(5) . . . . ?
C84 C85 C86 C81 -0.2(8) . . . . ?
C84 C85 C86 C87 180.0(6) . . . . ?
C81 C86 C87 C88 -0.9(9) . . . . ?
C85 C86 C87 C88 179.0(6) . . . . ?
C86 C87 C88 C79 -0.9(9) . . . . ?
C80 C79 C88 C87 1.1(8) . . . . ?
C78 C79 C88 C87 -177.9(5) . . . . ?
Nd2 O15 C89 C90 -73.2(6) . . . . ?
Nd2 O16 C91 C92 140.8(5) . . . . ?

_refine_diff_density_max         1.843
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_rf1699d
_database_code_depnum_ccdc_archive 'CCDC 2075744'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            "[NdL3(5,5'-Me2bipy)]"
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H36 F9 N2 Nd O6'
_chemical_formula_sum            'C54 H36 F9 N2 Nd O6'
_chemical_formula_weight         1124.09

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.2134(6)
_cell_length_b                   11.8811(4)
_cell_length_c                   19.6033(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4707.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      29.50

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87217
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13692
_reflns_number_gt                11945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13692
_refine_ls_number_parameters     670
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.55127(2) 0.34922(2) 0.42187(2) 0.01071(5) Uani 1 1 d . . . . .
C1 C 0.5323(2) 0.0590(3) 0.2604(2) 0.0241(8) Uani 1 1 d . . . . .
N1 N 0.45050(14) 0.4183(3) 0.34966(16) 0.0164(6) Uani 1 1 d . . . . .
F1 F 0.55226(14) 0.1128(3) 0.20364(14) 0.0455(8) Uani 1 1 d . . . . .
O1 O 0.55123(12) 0.2189(2) 0.32809(13) 0.0167(5) Uani 1 1 d . . . . .
F2 F 0.46684(13) 0.0654(2) 0.26103(14) 0.0426(7) Uani 1 1 d . . . . .
O2 O 0.61273(12) 0.1842(2) 0.45285(12) 0.0163(5) Uani 1 1 d . . . . .
N2 N 0.50459(15) 0.5502(2) 0.44699(14) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.56185(17) 0.1131(3) 0.32464(19) 0.0162(7) Uani 1 1 d . . . . .
O3 O 0.53874(13) 0.3477(2) 0.54422(14) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.59480(18) 0.0442(3) 0.36961(19) 0.0191(8) Uani 1 1 d . . . . .
H3 H 0.599318 -0.033393 0.358901 0.023 Uiso 1 1 calc R U . . .
F3 F 0.54891(13) -0.0480(2) 0.25180(14) 0.0419(7) Uani 1 1 d . . . . .
O4 O 0.46319(12) 0.2238(2) 0.45368(13) 0.0167(5) Uani 1 1 d . . . . .
F4 F 0.62206(11) 0.2790(2) 0.64839(12) 0.0318(6) Uani 1 1 d . . . . .
C4 C 0.62240(15) 0.0851(3) 0.4316(2) 0.0150(8) Uani 1 1 d . . . . .
O5 O 0.65206(12) 0.4219(2) 0.46653(12) 0.0161(5) Uani 1 1 d . . . . .
C5 C 0.66513(17) 0.0111(3) 0.47457(19) 0.0165(7) Uani 1 1 d . . . . .
O6 O 0.60117(12) 0.4796(2) 0.34164(12) 0.0165(5) Uani 1 1 d . . . . .
C6 C 0.67991(17) 0.0457(3) 0.53966(18) 0.0164(7) Uani 1 1 d . . . . .
H6 H 0.661049 0.113471 0.556432 0.020 Uiso 1 1 calc R U . . .
F7 F 0.67589(12) 0.6060(2) 0.23555(11) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.72251(18) -0.0172(3) 0.58232(18) 0.0171(7) Uani 1 1 d . . . . .
F9 F 0.58207(14) 0.6662(2) 0.26949(15) 0.0426(7) Uani 1 1 d . . . . .
C9 C 0.7859(2) -0.0385(4) 0.6862(2) 0.0261(9) Uani 1 1 d . . . . .
H9 H 0.798246 -0.011945 0.730075 0.031 Uiso 1 1 calc R U . . .
F8 F 0.67161(14) 0.74062(18) 0.30772(12) 0.0347(6) Uani 1 1 d . . . . .
C8 C 0.7400(2) 0.0195(3) 0.64861(19) 0.0244(8) Uani 1 1 d . . . . .
H8 H 0.719710 0.084856 0.667185 0.029 Uiso 1 1 calc R U . . .
C11 C 0.79722(19) -0.1772(3) 0.5975(2) 0.0204(8) Uani 1 1 d . . . . .
H11 H 0.816131 -0.245305 0.581233 0.025 Uiso 1 1 calc R U . . .
C10 C 0.8148(2) -0.1373(3) 0.6600(2) 0.0236(9) Uani 1 1 d . . . . .
H10 H 0.846923 -0.176517 0.686255 0.028 Uiso 1 1 calc R U . . .
C12 C 0.75074(19) -0.1180(3) 0.5563(2) 0.0181(7) Uani 1 1 d . . . . .
C13 C 0.7344(2) -0.1523(3) 0.4895(2) 0.0225(8) Uani 1 1 d . . . . .
H13 H 0.752647 -0.220094 0.471956 0.027 Uiso 1 1 calc R U . . .
C15 C 0.55647(19) 0.2737(4) 0.6530(2) 0.0256(9) Uani 1 1 d . . . . .
C14 C 0.69311(19) -0.0901(3) 0.4496(2) 0.0221(8) Uani 1 1 d . . . . .
H14 H 0.683000 -0.114762 0.404661 0.026 Uiso 1 1 calc R U . . .
C16 C 0.52500(18) 0.2637(3) 0.58153(18) 0.0185(8) Uani 1 1 d . . . . .
C17 C 0.48734(19) 0.1700(3) 0.56653(19) 0.0205(8) Uani 1 1 d . . . . .
H17 H 0.482051 0.113617 0.600459 0.025 Uiso 1 1 calc R U . . .
C18 C 0.45620(16) 0.1547(3) 0.5022(2) 0.0152(7) Uani 1 1 d . . . . .
C19 C 0.41330(17) 0.0553(3) 0.48893(18) 0.0159(7) Uani 1 1 d . . . . .
C20 C 0.38766(14) 0.0420(3) 0.4244(3) 0.0169(6) Uani 1 1 d . . . . .
H20 H 0.398484 0.095576 0.390244 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2868(2) -0.2197(3) 0.44221(19) 0.0223(9) Uani 1 1 d . . . . .
H25 H 0.275899 -0.273855 0.476056 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2612(2) -0.2298(3) 0.3780(2) 0.0230(8) Uani 1 1 d . . . . .
H24 H 0.231926 -0.290021 0.367962 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2777(2) -0.1522(3) 0.3268(2) 0.0230(8) Uani 1 1 d . . . . .
H23 H 0.260095 -0.161215 0.282217 0.028 Uiso 1 1 calc R U . . .
C22 C 0.31912(19) -0.0632(3) 0.34072(19) 0.0219(8) Uani 1 1 d . . . . .
H22 H 0.329990 -0.011117 0.305703 0.026 Uiso 1 1 calc R U . . .
C21 C 0.34577(17) -0.0489(3) 0.40742(16) 0.0165(8) Uani 1 1 d . . . . .
C26 C 0.32983(19) -0.1287(3) 0.4588(2) 0.0185(8) Uani 1 1 d . . . . .
C30 C 0.64354(17) 0.5555(3) 0.34792(17) 0.0151(7) Uani 1 1 d . . . . .
C31 C 0.69122(18) 0.5690(3) 0.39812(17) 0.0168(7) Uani 1 1 d . . . . .
H31 H 0.721528 0.629852 0.394584 0.020 Uiso 1 1 calc R U . . .
C32 C 0.69611(16) 0.4954(3) 0.45414(19) 0.0141(7) Uani 1 1 d . . . . .
C33 C 0.75367(16) 0.4984(3) 0.50193(17) 0.0130(7) Uani 1 1 d . . . . .
C34 C 0.74812(18) 0.4376(3) 0.56199(17) 0.0143(7) Uani 1 1 d . . . . .
H34 H 0.706635 0.405770 0.574077 0.017 Uiso 1 1 calc R U . . .
C35 C 0.80281(17) 0.4221(3) 0.60541(17) 0.0150(7) Uani 1 1 d . . . . .
C36 C 0.79929(19) 0.3533(3) 0.66495(19) 0.0190(8) Uani 1 1 d . . . . .
H36 H 0.758548 0.319225 0.677481 0.023 Uiso 1 1 calc R U . . .
C37 C 0.8545(2) 0.3363(3) 0.7040(2) 0.0221(8) Uani 1 1 d . . . . .
H37 H 0.851959 0.289983 0.743450 0.027 Uiso 1 1 calc R U . . .
C38 C 0.9152(2) 0.3871(4) 0.6862(2) 0.0245(8) Uani 1 1 d . . . . .
H38 H 0.953107 0.373906 0.713698 0.029 Uiso 1 1 calc R U . . .
C39 C 0.92032(19) 0.4545(3) 0.63045(19) 0.0222(8) Uani 1 1 d . . . . .
H39 H 0.961477 0.489003 0.619881 0.027 Uiso 1 1 calc R U . . .
C40 C 0.86433(17) 0.4740(3) 0.58765(18) 0.0159(7) Uani 1 1 d . . . . .
C41 C 0.86783(17) 0.5398(3) 0.52793(18) 0.0170(7) Uani 1 1 d . . . . .
H41 H 0.908008 0.577057 0.516823 0.020 Uiso 1 1 calc R U . . .
C42 C 0.81411(17) 0.5511(3) 0.48555(19) 0.0160(7) Uani 1 1 d . . . . .
H42 H 0.817707 0.594613 0.445052 0.019 Uiso 1 1 calc R U . . .
C43 C 0.43076(18) 0.5270(3) 0.35127(19) 0.0178(7) Uani 1 1 d . . . . .
C44 C 0.37718(19) 0.5633(3) 0.3128(2) 0.0250(9) Uani 1 1 d . . . . .
H44 H 0.362942 0.639398 0.315474 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3447(2) 0.4882(4) 0.2708(2) 0.0290(10) Uani 1 1 d . . . . .
H45 H 0.308256 0.513097 0.244133 0.035 Uiso 1 1 calc R U . . .
C46 C 0.36489(19) 0.3766(4) 0.2671(2) 0.0243(8) Uani 1 1 d . . . . .
C47 C 0.41800(19) 0.3472(3) 0.3086(2) 0.0208(8) Uani 1 1 d . . . . .
H47 H 0.432246 0.271034 0.307774 0.025 Uiso 1 1 calc R U . . .
C48 C 0.3317(2) 0.2905(4) 0.2230(2) 0.0391(11) Uani 1 1 d . . . . .
H48A H 0.312643 0.327423 0.182851 0.059 Uiso 1 1 calc R U . . .
H48B H 0.296445 0.253361 0.248961 0.059 Uiso 1 1 calc R U . . .
H48C H 0.364216 0.234303 0.208369 0.059 Uiso 1 1 calc R U . . .
C49 C 0.46735(18) 0.6015(3) 0.39934(18) 0.0178(8) Uani 1 1 d . . . . .
C50 C 0.46225(19) 0.7189(3) 0.3967(2) 0.0233(8) Uani 1 1 d . . . . .
H50 H 0.437243 0.754195 0.361726 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4938(2) 0.7823(3) 0.4453(2) 0.0262(9) Uani 1 1 d . . . . .
H51 H 0.491502 0.862119 0.443161 0.031 Uiso 1 1 calc R U . . .
C52 C 0.52911(19) 0.7308(3) 0.4977(2) 0.0221(8) Uani 1 1 d . . . . .
C53 C 0.53415(19) 0.6133(3) 0.4944(2) 0.0199(8) Uani 1 1 d . . . . .
H53 H 0.560203 0.576213 0.527868 0.024 Uiso 1 1 calc R U . . .
C54 C 0.5599(2) 0.7943(4) 0.5565(2) 0.0321(10) Uani 1 1 d . . . . .
H54A H 0.607334 0.777444 0.558661 0.048 Uiso 1 1 calc R U . . .
H54B H 0.538758 0.771359 0.599291 0.048 Uiso 1 1 calc R U . . .
H54C H 0.553651 0.875342 0.549724 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6431(2) 0.6428(3) 0.28993(19) 0.0196(8) Uani 1 1 d . . . . .
C28 C 0.39823(18) -0.0272(3) 0.53935(18) 0.0180(7) Uani 1 1 d . . . . .
H28 H 0.416722 -0.020379 0.583707 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3580(2) -0.1153(3) 0.52507(19) 0.0201(8) Uani 1 1 d . . . . .
H27 H 0.348344 -0.168857 0.559650 0.024 Uiso 1 1 calc R U . . .
F5 F 0.5392(3) 0.3745(8) 0.6826(2) 0.0402(17) Uani 0.85(2) 1 d . . P A 1
F6 F 0.5393(4) 0.1959(7) 0.6964(3) 0.050(3) Uani 0.85(2) 1 d . . P A 1
F5A F 0.5284(11) 0.318(3) 0.6915(11) 0.023(7) Uani 0.15(2) 1 d . U P A 2
F6A F 0.5649(14) 0.152(2) 0.6788(14) 0.023(6) Uani 0.15(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O5 2.379(2) . ?
Nd1 O2 2.400(2) . ?
Nd1 O1 2.403(3) . ?
Nd1 O4 2.404(2) . ?
Nd1 O3 2.412(3) . ?
Nd1 O6 2.427(2) . ?
Nd1 N1 2.613(3) . ?
Nd1 N2 2.615(3) . ?
C1 F3 1.326(5) . ?
C1 F2 1.325(5) . ?
C1 F1 1.346(5) . ?
C1 C2 1.534(5) . ?
N1 C47 1.339(5) . ?
N1 C43 1.352(5) . ?
O1 C2 1.278(5) . ?
O2 C4 1.263(4) . ?
N2 C53 1.334(5) . ?
N2 C49 1.345(5) . ?
C2 C3 1.375(5) . ?
O3 C16 1.268(4) . ?
C3 C4 1.423(5) . ?
C3 H3 0.9500 . ?
O4 C18 1.264(4) . ?
F4 C15 1.330(4) . ?
C4 C5 1.492(5) . ?
O5 C32 1.271(4) . ?
C5 C6 1.373(5) . ?
C5 C14 1.417(5) . ?
O6 C30 1.250(4) . ?
C6 C7 1.414(5) . ?
C6 H6 0.9500 . ?
F7 C29 1.330(4) . ?
C7 C8 1.416(5) . ?
C7 C12 1.421(5) . ?
F9 C29 1.326(5) . ?
C9 C8 1.371(5) . ?
C9 C10 1.408(6) . ?
C9 H9 0.9500 . ?
F8 C29 1.343(4) . ?
C8 H8 0.9500 . ?
C11 C10 1.361(6) . ?
C11 C12 1.425(5) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.411(6) . ?
C13 C14 1.362(5) . ?
C13 H13 0.9500 . ?
C15 F5A 1.08(2) . ?
C15 F6 1.304(5) . ?
C15 F5 1.376(8) . ?
C15 F6A 1.54(2) . ?
C15 C16 1.543(5) . ?
C14 H14 0.9500 . ?
C16 C17 1.381(5) . ?
C17 C18 1.421(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.488(5) . ?
C19 C20 1.376(6) . ?
C19 C28 1.425(5) . ?
C20 C21 1.412(5) . ?
C20 H20 0.9500 . ?
C25 C24 1.365(6) . ?
C25 C26 1.425(5) . ?
C25 H25 0.9500 . ?
C24 C23 1.403(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.376(5) . ?
C23 H23 0.9500 . ?
C22 C21 1.424(5) . ?
C22 H22 0.9500 . ?
C21 C26 1.420(5) . ?
C26 C27 1.427(6) . ?
C30 C31 1.387(5) . ?
C30 C29 1.539(5) . ?
C31 C32 1.407(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.494(5) . ?
C33 C34 1.386(5) . ?
C33 C42 1.410(5) . ?
C34 C35 1.407(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.427(5) . ?
C35 C40 1.431(5) . ?
C36 C37 1.369(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.360(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.428(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(5) . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.388(5) . ?
C43 C49 1.490(5) . ?
C44 C45 1.381(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(5) . ?
C46 C48 1.499(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.400(5) . ?
C50 C51 1.371(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(5) . ?
C52 C54 1.512(6) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C28 C27 1.355(5) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Nd1 O2 76.12(8) . . ?
O5 Nd1 O1 121.02(8) . . ?
O2 Nd1 O1 70.57(8) . . ?
O5 Nd1 O4 139.78(8) . . ?
O2 Nd1 O4 79.11(8) . . ?
O1 Nd1 O4 78.40(9) . . ?
O5 Nd1 O3 74.14(8) . . ?
O2 Nd1 O3 78.27(9) . . ?
O1 Nd1 O3 139.11(9) . . ?
O4 Nd1 O3 70.11(9) . . ?
O5 Nd1 O6 69.57(8) . . ?
O2 Nd1 O6 118.05(9) . . ?
O1 Nd1 O6 85.14(8) . . ?
O4 Nd1 O6 150.63(8) . . ?
O3 Nd1 O6 133.86(8) . . ?
O5 Nd1 N1 138.84(9) . . ?
O2 Nd1 N1 142.88(9) . . ?
O1 Nd1 N1 77.73(9) . . ?
O4 Nd1 N1 75.99(9) . . ?
O3 Nd1 N1 117.34(9) . . ?
O6 Nd1 N1 76.85(9) . . ?
O5 Nd1 N2 84.74(9) . . ?
O2 Nd1 N2 152.33(9) . . ?
O1 Nd1 N2 137.08(9) . . ?
O4 Nd1 N2 104.49(9) . . ?
O3 Nd1 N2 77.38(9) . . ?
O6 Nd1 N2 71.89(8) . . ?
N1 Nd1 N2 62.22(10) . . ?
F3 C1 F2 108.0(3) . . ?
F3 C1 F1 105.9(3) . . ?
F2 C1 F1 106.2(3) . . ?
F3 C1 C2 114.1(3) . . ?
F2 C1 C2 111.0(3) . . ?
F1 C1 C2 111.3(3) . . ?
C47 N1 C43 118.1(3) . . ?
C47 N1 Nd1 120.7(2) . . ?
C43 N1 Nd1 121.2(2) . . ?
C2 O1 Nd1 132.4(2) . . ?
C4 O2 Nd1 139.3(2) . . ?
C53 N2 C49 118.7(3) . . ?
C53 N2 Nd1 118.8(2) . . ?
C49 N2 Nd1 119.0(2) . . ?
O1 C2 C3 129.3(3) . . ?
O1 C2 C1 113.0(3) . . ?
C3 C2 C1 117.7(3) . . ?
C16 O3 Nd1 127.0(2) . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C18 O4 Nd1 132.9(2) . . ?
O2 C4 C3 122.6(3) . . ?
O2 C4 C5 116.9(3) . . ?
C3 C4 C5 120.5(3) . . ?
C32 O5 Nd1 141.2(2) . . ?
C6 C5 C14 119.2(3) . . ?
C6 C5 C4 118.3(3) . . ?
C14 C5 C4 122.4(3) . . ?
C30 O6 Nd1 133.0(2) . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 C12 118.5(3) . . ?
C8 C7 C12 119.3(3) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C13 C12 C7 118.8(3) . . ?
C13 C12 C11 122.6(3) . . ?
C7 C12 C11 118.5(3) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
F5A C15 F4 123.2(14) . . ?
F6 C15 F4 110.1(5) . . ?
F6 C15 F5 105.9(5) . . ?
F4 C15 F5 103.9(4) . . ?
F5A C15 F6A 106.5(16) . . ?
F4 C15 F6A 87.5(11) . . ?
F5A C15 C16 117.1(12) . . ?
F6 C15 C16 115.4(4) . . ?
F4 C15 C16 110.7(3) . . ?
F5 C15 C16 110.2(4) . . ?
F6A C15 C16 105.8(10) . . ?
C13 C14 C5 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C5 C14 H14 119.8 . . ?
O3 C16 C17 129.2(3) . . ?
O3 C16 C15 111.9(3) . . ?
C17 C16 C15 118.9(3) . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
O4 C18 C17 122.4(3) . . ?
O4 C18 C19 116.6(3) . . ?
C17 C18 C19 121.0(3) . . ?
C20 C19 C28 118.5(3) . . ?
C20 C19 C18 118.2(3) . . ?
C28 C19 C18 123.3(3) . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C20 C21 C26 118.6(3) . . ?
C20 C21 C22 122.3(3) . . ?
C26 C21 C22 119.1(3) . . ?
C21 C26 C25 118.9(3) . . ?
C21 C26 C27 118.7(3) . . ?
C25 C26 C27 122.4(3) . . ?
O6 C30 C31 129.0(3) . . ?
O6 C30 C29 114.2(3) . . ?
C31 C30 C29 116.8(3) . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
O5 C32 C31 121.8(3) . . ?
O5 C32 C33 116.3(3) . . ?
C31 C32 C33 121.9(3) . . ?
C34 C33 C42 119.7(3) . . ?
C34 C33 C32 117.2(3) . . ?
C42 C33 C32 122.9(3) . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 C40 118.7(3) . . ?
C36 C35 C40 119.3(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 122.5(3) . . ?
C41 C40 C35 119.0(3) . . ?
C39 C40 C35 118.5(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C33 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C33 C42 H42 119.9 . . ?
N1 C43 C44 121.0(4) . . ?
N1 C43 C49 115.8(3) . . ?
C44 C43 C49 123.1(4) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 115.8(4) . . ?
C45 C46 C48 123.4(4) . . ?
C47 C46 C48 120.8(4) . . ?
N1 C47 C46 124.9(4) . . ?
N1 C47 H47 117.6 . . ?
C46 C47 H47 117.6 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 121.2(3) . . ?
N2 C49 C43 116.6(3) . . ?
C50 C49 C43 122.2(3) . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 116.1(4) . . ?
C51 C52 C54 123.7(4) . . ?
C53 C52 C54 120.2(4) . . ?
N2 C53 C52 124.0(4) . . ?
N2 C53 H53 118.0 . . ?
C52 C53 H53 118.0 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F9 C29 F7 106.9(3) . . ?
F9 C29 F8 107.3(3) . . ?
F7 C29 F8 106.1(3) . . ?
F9 C29 C30 111.7(3) . . ?
F7 C29 C30 111.6(3) . . ?
F8 C29 C30 112.9(3) . . ?
C27 C28 C19 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C19 C28 H28 119.5 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C2 C3 -20.7(6) . . . . ?
Nd1 O1 C2 C1 158.9(2) . . . . ?
F3 C1 C2 O1 172.8(3) . . . . ?
F2 C1 C2 O1 -65.0(4) . . . . ?
F1 C1 C2 O1 53.1(4) . . . . ?
F3 C1 C2 C3 -7.5(5) . . . . ?
F2 C1 C2 C3 114.7(4) . . . . ?
F1 C1 C2 C3 -127.2(4) . . . . ?
O1 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
Nd1 O2 C4 C3 3.6(6) . . . . ?
Nd1 O2 C4 C5 -176.9(2) . . . . ?
C2 C3 C4 O2 7.4(6) . . . . ?
C2 C3 C4 C5 -172.1(3) . . . . ?
O2 C4 C5 C6 13.0(5) . . . . ?
C3 C4 C5 C6 -167.4(3) . . . . ?
O2 C4 C5 C14 -164.1(3) . . . . ?
C3 C4 C5 C14 15.5(5) . . . . ?
C14 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C5 C6 C7 C8 177.7(4) . . . . ?
C5 C6 C7 C12 0.5(5) . . . . ?
C10 C9 C8 C7 -1.9(6) . . . . ?
C6 C7 C8 C9 -174.2(4) . . . . ?
C12 C7 C8 C9 3.0(6) . . . . ?
C12 C11 C10 C9 2.0(6) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C6 C7 C12 C13 -0.9(5) . . . . ?
C8 C7 C12 C13 -178.3(4) . . . . ?
C6 C7 C12 C11 175.7(3) . . . . ?
C8 C7 C12 C11 -1.6(5) . . . . ?
C10 C11 C12 C13 175.7(4) . . . . ?
C10 C11 C12 C7 -0.9(6) . . . . ?
C7 C12 C13 C14 0.8(6) . . . . ?
C11 C12 C13 C14 -175.7(4) . . . . ?
C12 C13 C14 C5 -0.2(6) . . . . ?
C6 C5 C14 C13 -0.3(6) . . . . ?
C4 C5 C14 C13 176.8(4) . . . . ?
Nd1 O3 C16 C17 -31.1(6) . . . . ?
Nd1 O3 C16 C15 148.9(3) . . . . ?
F5A C15 C16 O3 88(2) . . . . ?
F6 C15 C16 O3 173.6(7) . . . . ?
F4 C15 C16 O3 -60.7(5) . . . . ?
F5 C15 C16 O3 53.7(6) . . . . ?
F6A C15 C16 O3 -154.0(13) . . . . ?
F5A C15 C16 C17 -92(2) . . . . ?
F6 C15 C16 C17 -6.4(8) . . . . ?
F4 C15 C16 C17 119.4(4) . . . . ?
F5 C15 C16 C17 -126.2(5) . . . . ?
F6A C15 C16 C17 26.1(14) . . . . ?
O3 C16 C17 C18 -0.5(7) . . . . ?
C15 C16 C17 C18 179.5(4) . . . . ?
Nd1 O4 C18 C17 29.0(5) . . . . ?
Nd1 O4 C18 C19 -151.0(2) . . . . ?
C16 C17 C18 O4 2.9(6) . . . . ?
C16 C17 C18 C19 -177.0(3) . . . . ?
O4 C18 C19 C20 3.7(5) . . . . ?
C17 C18 C19 C20 -176.3(3) . . . . ?
O4 C18 C19 C28 -177.1(3) . . . . ?
C17 C18 C19 C28 2.8(5) . . . . ?
C28 C19 C20 C21 1.7(5) . . . . ?
C18 C19 C20 C21 -179.1(3) . . . . ?
C26 C25 C24 C23 1.3(6) . . . . ?
C25 C24 C23 C22 -1.2(6) . . . . ?
C24 C23 C22 C21 0.0(6) . . . . ?
C19 C20 C21 C26 0.0(5) . . . . ?
C19 C20 C21 C22 -180.0(3) . . . . ?
C23 C22 C21 C20 -179.0(4) . . . . ?
C23 C22 C21 C26 1.0(6) . . . . ?
C20 C21 C26 C25 179.1(3) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C20 C21 C26 C27 -1.4(5) . . . . ?
C22 C21 C26 C27 178.5(4) . . . . ?
C24 C25 C26 C21 -0.2(6) . . . . ?
C24 C25 C26 C27 -179.6(4) . . . . ?
Nd1 O6 C30 C31 22.3(6) . . . . ?
Nd1 O6 C30 C29 -159.9(2) . . . . ?
O6 C30 C31 C32 -3.0(6) . . . . ?
C29 C30 C31 C32 179.2(3) . . . . ?
Nd1 O5 C32 C31 2.5(6) . . . . ?
Nd1 O5 C32 C33 -176.8(2) . . . . ?
C30 C31 C32 O5 -9.4(5) . . . . ?
C30 C31 C32 C33 169.9(3) . . . . ?
O5 C32 C33 C34 -12.2(5) . . . . ?
C31 C32 C33 C34 168.4(3) . . . . ?
O5 C32 C33 C42 161.9(3) . . . . ?
C31 C32 C33 C42 -17.5(5) . . . . ?
C42 C33 C34 C35 -3.5(5) . . . . ?
C32 C33 C34 C35 170.8(3) . . . . ?
C33 C34 C35 C36 -175.5(3) . . . . ?
C33 C34 C35 C40 2.2(5) . . . . ?
C34 C35 C36 C37 176.9(3) . . . . ?
C40 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 0.4(6) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C38 C39 C40 -1.2(6) . . . . ?
C38 C39 C40 C41 -177.6(4) . . . . ?
C38 C39 C40 C35 0.9(5) . . . . ?
C34 C35 C40 C41 0.9(5) . . . . ?
C36 C35 C40 C41 178.6(3) . . . . ?
C34 C35 C40 C39 -177.7(3) . . . . ?
C36 C35 C40 C39 0.1(5) . . . . ?
C39 C40 C41 C42 175.9(3) . . . . ?
C35 C40 C41 C42 -2.6(5) . . . . ?
C40 C41 C42 C33 1.3(5) . . . . ?
C34 C33 C42 C41 1.7(5) . . . . ?
C32 C33 C42 C41 -172.2(3) . . . . ?
C47 N1 C43 C44 1.7(5) . . . . ?
Nd1 N1 C43 C44 -180.0(3) . . . . ?
C47 N1 C43 C49 178.2(3) . . . . ?
Nd1 N1 C43 C49 -3.4(4) . . . . ?
N1 C43 C44 C45 -1.9(6) . . . . ?
C49 C43 C44 C45 -178.2(4) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C44 C45 C46 C47 0.9(6) . . . . ?
C44 C45 C46 C48 179.5(4) . . . . ?
C43 N1 C47 C46 -0.1(6) . . . . ?
Nd1 N1 C47 C46 -178.4(3) . . . . ?
C45 C46 C47 N1 -1.2(6) . . . . ?
C48 C46 C47 N1 -179.9(4) . . . . ?
C53 N2 C49 C50 3.5(5) . . . . ?
Nd1 N2 C49 C50 -155.2(3) . . . . ?
C53 N2 C49 C43 -174.9(3) . . . . ?
Nd1 N2 C49 C43 26.5(4) . . . . ?
N1 C43 C49 N2 -15.2(5) . . . . ?
C44 C43 C49 N2 161.3(3) . . . . ?
N1 C43 C49 C50 166.5(3) . . . . ?
C44 C43 C49 C50 -17.0(5) . . . . ?
N2 C49 C50 C51 -2.5(5) . . . . ?
C43 C49 C50 C51 175.7(4) . . . . ?
C49 C50 C51 C52 -1.6(6) . . . . ?
C50 C51 C52 C53 4.6(5) . . . . ?
C50 C51 C52 C54 -174.3(4) . . . . ?
C49 N2 C53 C52 -0.2(5) . . . . ?
Nd1 N2 C53 C52 158.4(3) . . . . ?
C51 C52 C53 N2 -3.8(5) . . . . ?
C54 C52 C53 N2 175.1(4) . . . . ?
O6 C30 C29 F9 38.1(4) . . . . ?
C31 C30 C29 F9 -143.9(3) . . . . ?
O6 C30 C29 F7 -81.5(4) . . . . ?
C31 C30 C29 F7 96.5(4) . . . . ?
O6 C30 C29 F8 159.1(3) . . . . ?
C31 C30 C29 F8 -22.9(5) . . . . ?
C20 C19 C28 C27 -2.0(5) . . . . ?
C18 C19 C28 C27 178.9(3) . . . . ?
C19 C28 C27 C26 0.6(6) . . . . ?
C21 C26 C27 C28 1.2(6) . . . . ?
C25 C26 C27 C28 -179.4(4) . . . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_rf1619a
_database_code_depnum_ccdc_archive 'CCDC 2075743'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Nd(L)3(bipy)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H32 F9 N2 Nd O6'
_chemical_formula_sum            'C52 H32 F9 N2 Nd O6'
_chemical_formula_weight         1096.03

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.1855(5)
_cell_length_b                   23.2671(8)
_cell_length_c                   17.8776(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.036(2)
_cell_angle_gamma                90
_cell_volume                     4617.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.214
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116509
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         30.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13743
_reflns_number_gt                10797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+2.2910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13743
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24244(2) 0.46372(2) 0.21126(2) 0.01188(4) Uani 1 1 d . . . . .
C1 C -0.0685(2) 0.49811(10) 0.36564(13) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.22756(17) 0.47601(8) 0.06421(10) 0.0175(4) Uani 1 1 d . . . . .
F1 F -0.01467(15) 0.46473(6) 0.42041(8) 0.0374(4) Uani 1 1 d . . . . .
O1 O 0.08314(14) 0.47336(6) 0.29246(8) 0.0174(3) Uani 1 1 d . . . . .
F2 F -0.11346(15) 0.54358(6) 0.39866(9) 0.0370(4) Uani 1 1 d . . . . .
C2 C 0.01596(19) 0.51417(9) 0.30772(11) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.06025(16) 0.41620(8) 0.12781(9) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.13595(13) 0.55238(6) 0.18687(8) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.39592(13) 0.40288(6) 0.17082(8) 0.0178(3) Uani 1 1 d . . . . .
C3 C 0.00754(19) 0.56938(9) 0.27890(12) 0.0156(4) Uani 1 1 d . . . . .
H3 H -0.045556 0.595948 0.298098 0.019 Uiso 1 1 calc R U . . .
F3 F -0.16269(13) 0.46797(6) 0.33206(9) 0.0336(4) Uani 1 1 d . . . . .
F4 F 0.63544(12) 0.30569(6) 0.20944(7) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.07600(18) 0.58736(9) 0.22150(11) 0.0131(4) Uani 1 1 d . . . . .
O4 O 0.22733(13) 0.36895(6) 0.26567(8) 0.0149(3) Uani 1 1 d . . . . .
O6 O 0.37636(13) 0.46645(6) 0.32579(8) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.18176(19) 0.66497(9) 0.16469(11) 0.0142(4) Uani 1 1 d . . . . .
H6 H 0.236354 0.636279 0.152137 0.017 Uiso 1 1 calc R U . . .
F6 F 0.56621(13) 0.34503(7) 0.10410(7) 0.0338(4) Uani 1 1 d . . . . .
O5 O 0.39365(14) 0.53618(6) 0.20273(8) 0.0198(3) Uani 1 1 d . . . . .
F5 F 0.64871(12) 0.39745(6) 0.19542(8) 0.0325(3) Uani 1 1 d . . . . .
C5 C 0.08498(19) 0.64900(9) 0.20115(11) 0.0135(4) Uani 1 1 d . . . . .
F7 F 0.66968(14) 0.60765(8) 0.24283(10) 0.0551(5) Uani 1 1 d . . . . .
C7 C 0.20180(19) 0.72271(9) 0.14555(11) 0.0144(4) Uani 1 1 d . . . . .
F9 F 0.49945(14) 0.64583(6) 0.20330(9) 0.0378(4) Uani 1 1 d . . . . .
C9 C 0.3165(2) 0.79502(10) 0.08872(13) 0.0249(5) Uani 1 1 d . . . . .
H9 H 0.381976 0.805432 0.062312 0.030 Uiso 1 1 calc R U . . .
F8 F 0.57597(16) 0.58343(7) 0.13577(9) 0.0491(5) Uani 1 1 d . . . . .
C8 C 0.3008(2) 0.73882(10) 0.10730(12) 0.0198(5) Uani 1 1 d . . . . .
H8 H 0.356030 0.710480 0.094642 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2368(2) 0.83759(10) 0.10829(13) 0.0266(6) Uani 1 1 d . . . . .
H10 H 0.249376 0.876543 0.095356 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1415(2) 0.82354(10) 0.14571(13) 0.0224(5) Uani 1 1 d . . . . .
H11 H 0.088625 0.852829 0.158712 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0215(2) 0.74852(9) 0.20322(12) 0.0185(5) Uani 1 1 d . . . . .
H13 H -0.033220 0.776832 0.216710 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1207(2) 0.76545(9) 0.16543(11) 0.0167(5) Uani 1 1 d . . . . .
C14 C 0.00365(19) 0.69207(9) 0.22043(11) 0.0162(4) Uani 1 1 d . . . . .
H14 H -0.063372 0.681570 0.245371 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5762(2) 0.35198(10) 0.17906(12) 0.0209(5) Uani 1 1 d . . . . .
C16 C 0.45342(19) 0.36181(9) 0.20604(11) 0.0153(4) Uani 1 1 d . . . . .
C18 C 0.30827(19) 0.33400(9) 0.29235(11) 0.0137(4) Uani 1 1 d . . . . .
C17 C 0.42059(19) 0.32836(9) 0.26346(11) 0.0159(4) Uani 1 1 d . . . . .
H17 H 0.475662 0.300051 0.284922 0.019 Uiso 1 1 calc R U . . .
C19 C 0.28348(19) 0.29904(9) 0.35884(11) 0.0149(4) Uani 1 1 d . . . . .
C20 C 0.19987(19) 0.31921(9) 0.40300(11) 0.0154(4) Uani 1 1 d . . . . .
H20 H 0.156613 0.353372 0.388454 0.018 Uiso 1 1 calc R U . . .
C21 C 0.1767(2) 0.29041(10) 0.46941(12) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.0938(2) 0.31176(11) 0.51634(12) 0.0252(5) Uani 1 1 d . . . . .
H22 H 0.048589 0.345436 0.502085 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0780(2) 0.28414(12) 0.58242(14) 0.0342(6) Uani 1 1 d . . . . .
H23 H 0.021568 0.298615 0.613298 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1452(2) 0.23447(12) 0.60454(14) 0.0338(7) Uani 1 1 d . . . . .
H24 H 0.135543 0.216437 0.651089 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2241(2) 0.21194(11) 0.55988(13) 0.0278(6) Uani 1 1 d . . . . .
H25 H 0.267876 0.178076 0.575191 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2412(2) 0.23888(10) 0.49055(12) 0.0202(5) Uani 1 1 d . . . . .
C27 C 0.3238(2) 0.21785(10) 0.44307(13) 0.0247(5) Uani 1 1 d . . . . .
H27 H 0.365269 0.182876 0.455658 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3451(2) 0.24681(9) 0.37953(13) 0.0196(5) Uani 1 1 d . . . . .
H28 H 0.401557 0.231958 0.348904 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5613(2) 0.59653(11) 0.20701(14) 0.0265(6) Uani 1 1 d . . . . .
C30 C 0.4916(2) 0.54893(9) 0.24293(12) 0.0176(5) Uani 1 1 d . . . . .
C31 C 0.5406(2) 0.52701(9) 0.31102(12) 0.0193(5) Uani 1 1 d . . . . .
H31 H 0.617535 0.540243 0.332638 0.023 Uiso 1 1 calc R U . . .
C32 C 0.47996(19) 0.48507(9) 0.35029(11) 0.0148(4) Uani 1 1 d . . . . .
C33 C 0.53736(19) 0.46067(9) 0.42332(11) 0.0140(4) Uani 1 1 d . . . . .
C34 C 0.47895(19) 0.41708(9) 0.45569(11) 0.0149(4) Uani 1 1 d . . . . .
H34 H 0.402251 0.404846 0.432430 0.018 Uiso 1 1 calc R U . . .
C35 C 0.53029(19) 0.38985(9) 0.52302(11) 0.0161(4) Uani 1 1 d . . . . .
C36 C 0.4709(2) 0.34432(10) 0.55594(12) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.392539 0.333100 0.534267 0.026 Uiso 1 1 calc R U . . .
C37 C 0.5244(2) 0.31629(10) 0.61840(13) 0.0263(6) Uani 1 1 d . . . . .
H37 H 0.483873 0.285594 0.639657 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6407(2) 0.33324(11) 0.65128(13) 0.0276(6) Uani 1 1 d . . . . .
H38 H 0.678529 0.313377 0.694238 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6991(2) 0.37788(10) 0.62181(12) 0.0244(5) Uani 1 1 d . . . . .
H39 H 0.776449 0.389129 0.645067 0.029 Uiso 1 1 calc R U . . .
C40 C 0.64562(19) 0.40768(10) 0.55693(12) 0.0173(5) Uani 1 1 d . . . . .
C41 C 0.70290(19) 0.45443(10) 0.52426(12) 0.0187(5) Uani 1 1 d . . . . .
H41 H 0.778649 0.467792 0.547633 0.022 Uiso 1 1 calc R U . . .
C42 C 0.65083(19) 0.48035(10) 0.45995(12) 0.0169(5) Uani 1 1 d . . . . .
H42 H 0.690230 0.511716 0.439337 0.020 Uiso 1 1 calc R U . . .
C43 C 0.3110(2) 0.50739(11) 0.03465(13) 0.0252(5) Uani 1 1 d . . . . .
H43 H 0.375254 0.523290 0.067926 0.030 Uiso 1 1 calc R U . . .
C44 C 0.3083(2) 0.51775(11) -0.04177(13) 0.0301(6) Uani 1 1 d . . . . .
H44 H 0.369513 0.539837 -0.060536 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2144(3) 0.49520(12) -0.08991(13) 0.0341(7) Uani 1 1 d . . . . .
H45 H 0.209176 0.502029 -0.142601 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1281(2) 0.46260(12) -0.06078(13) 0.0319(6) Uani 1 1 d . . . . .
H46 H 0.062967 0.446771 -0.093400 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1367(2) 0.45292(10) 0.01667(12) 0.0204(5) Uani 1 1 d . . . . .
C48 C 0.0481(2) 0.41754(10) 0.05153(12) 0.0215(5) Uani 1 1 d . . . . .
C49 C -0.0422(2) 0.38623(13) 0.00918(14) 0.0363(7) Uani 1 1 d . . . . .
H49 H -0.050269 0.387650 -0.044308 0.044 Uiso 1 1 calc R U . . .
C50 C -0.1199(2) 0.35312(13) 0.04528(15) 0.0395(7) Uani 1 1 d . . . . .
H50 H -0.181023 0.331247 0.016697 0.047 Uiso 1 1 calc R U . . .
C51 C -0.1086(2) 0.35184(11) 0.12308(14) 0.0278(6) Uani 1 1 d . . . . .
H51 H -0.161340 0.329441 0.149042 0.033 Uiso 1 1 calc R U . . .
C52 C -0.0174(2) 0.38447(10) 0.16193(13) 0.0200(5) Uani 1 1 d . . . . .
H52 H -0.009491 0.384345 0.215442 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O6 2.3851(13) . ?
Nd1 O2 2.3953(14) . ?
Nd1 O3 2.4037(15) . ?
Nd1 O5 2.4063(15) . ?
Nd1 O4 2.4241(14) . ?
Nd1 O1 2.4425(15) . ?
Nd1 N2 2.6185(17) . ?
Nd1 N1 2.6294(17) . ?
C1 F1 1.334(3) . ?
C1 F2 1.339(3) . ?
C1 F3 1.344(3) . ?
C1 C2 1.531(3) . ?
N1 C43 1.343(3) . ?
N1 C47 1.354(3) . ?
O1 C2 1.261(3) . ?
C2 C3 1.383(3) . ?
N2 C52 1.342(3) . ?
N2 C48 1.354(3) . ?
O2 C4 1.264(2) . ?
O3 C16 1.274(2) . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
F4 C15 1.344(2) . ?
C4 C5 1.486(3) . ?
O4 C18 1.266(2) . ?
O6 C32 1.264(2) . ?
C6 C5 1.381(3) . ?
C6 C7 1.411(3) . ?
C6 H6 0.9500 . ?
F6 C15 1.341(2) . ?
O5 C30 1.269(3) . ?
F5 C15 1.343(3) . ?
C5 C14 1.424(3) . ?
F7 C29 1.326(3) . ?
C7 C12 1.420(3) . ?
C7 C8 1.421(3) . ?
F9 C29 1.337(3) . ?
C9 C8 1.366(3) . ?
C9 C10 1.405(3) . ?
C9 H9 0.9500 . ?
F8 C29 1.339(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.366(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.369(3) . ?
C13 C12 1.424(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.528(3) . ?
C16 C17 1.374(3) . ?
C18 C17 1.422(3) . ?
C18 C19 1.494(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.378(3) . ?
C19 C28 1.424(3) . ?
C20 C21 1.415(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(3) . ?
C21 C26 1.426(3) . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.422(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.416(3) . ?
C27 C28 1.367(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.539(3) . ?
C30 C31 1.371(3) . ?
C31 C32 1.422(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.495(3) . ?
C33 C34 1.372(3) . ?
C33 C42 1.430(3) . ?
C34 C35 1.418(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(3) . ?
C35 C40 1.419(3) . ?
C36 C37 1.367(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.423(3) . ?
C41 C42 1.364(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.483(3) . ?
C48 C49 1.392(3) . ?
C49 C50 1.379(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Nd1 O2 112.29(5) . . ?
O6 Nd1 O3 82.95(5) . . ?
O2 Nd1 O3 144.09(5) . . ?
O6 Nd1 O5 70.32(5) . . ?
O2 Nd1 O5 73.90(5) . . ?
O3 Nd1 O5 81.96(5) . . ?
O6 Nd1 O4 75.36(5) . . ?
O2 Nd1 O4 143.02(5) . . ?
O3 Nd1 O4 70.89(5) . . ?
O5 Nd1 O4 138.32(5) . . ?
O6 Nd1 O1 85.10(5) . . ?
O2 Nd1 O1 69.29(5) . . ?
O3 Nd1 O1 146.38(5) . . ?
O5 Nd1 O1 122.88(5) . . ?
O4 Nd1 O1 75.72(5) . . ?
O6 Nd1 N2 149.72(5) . . ?
O2 Nd1 N2 85.70(5) . . ?
O3 Nd1 N2 96.58(5) . . ?
O5 Nd1 N2 139.80(5) . . ?
O4 Nd1 N2 75.93(5) . . ?
O1 Nd1 N2 78.69(5) . . ?
O6 Nd1 N1 144.25(6) . . ?
O2 Nd1 N1 75.82(5) . . ?
O3 Nd1 N1 73.94(5) . . ?
O5 Nd1 N1 79.58(5) . . ?
O4 Nd1 N1 120.08(5) . . ?
O1 Nd1 N1 128.52(5) . . ?
N2 Nd1 N1 61.75(6) . . ?
F1 C1 F2 107.24(19) . . ?
F1 C1 F3 106.41(19) . . ?
F2 C1 F3 107.03(19) . . ?
F1 C1 C2 112.21(19) . . ?
F2 C1 C2 113.68(19) . . ?
F3 C1 C2 109.88(18) . . ?
C43 N1 C47 118.25(19) . . ?
C43 N1 Nd1 119.38(14) . . ?
C47 N1 Nd1 122.36(14) . . ?
C2 O1 Nd1 134.03(14) . . ?
O1 C2 C3 129.3(2) . . ?
O1 C2 C1 113.33(19) . . ?
C3 C2 C1 117.33(19) . . ?
C52 N2 C48 118.69(19) . . ?
C52 N2 Nd1 118.36(13) . . ?
C48 N2 Nd1 122.61(15) . . ?
C4 O2 Nd1 138.35(13) . . ?
C16 O3 Nd1 128.96(13) . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
O2 C4 C3 122.08(19) . . ?
O2 C4 C5 116.46(18) . . ?
C3 C4 C5 121.40(19) . . ?
C18 O4 Nd1 130.82(13) . . ?
C32 O6 Nd1 139.41(14) . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C30 O5 Nd1 133.81(14) . . ?
C6 C5 C14 119.06(19) . . ?
C6 C5 C4 117.11(19) . . ?
C14 C5 C4 123.75(19) . . ?
C6 C7 C12 118.7(2) . . ?
C6 C7 C8 121.6(2) . . ?
C12 C7 C8 119.6(2) . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C7 C12 C11 118.3(2) . . ?
C7 C12 C13 118.94(19) . . ?
C11 C12 C13 122.7(2) . . ?
C13 C14 C5 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C5 C14 H14 119.8 . . ?
F6 C15 F4 106.49(18) . . ?
F6 C15 F5 106.68(18) . . ?
F4 C15 F5 106.78(18) . . ?
F6 C15 C16 111.43(18) . . ?
F4 C15 C16 114.22(18) . . ?
F5 C15 C16 110.83(18) . . ?
O3 C16 C17 129.0(2) . . ?
O3 C16 C15 112.04(18) . . ?
C17 C16 C15 118.95(19) . . ?
O4 C18 C17 123.06(19) . . ?
O4 C18 C19 117.10(19) . . ?
C17 C18 C19 119.82(18) . . ?
C16 C17 C18 123.24(19) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C20 C19 C28 118.9(2) . . ?
C20 C19 C18 118.40(19) . . ?
C28 C19 C18 122.7(2) . . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 122.1(2) . . ?
C20 C21 C26 118.8(2) . . ?
C22 C21 C26 119.0(2) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 122.5(2) . . ?
C27 C26 C21 118.5(2) . . ?
C25 C26 C21 119.0(2) . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C19 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C19 C28 H28 119.7 . . ?
F7 C29 F9 107.1(2) . . ?
F7 C29 F8 107.0(2) . . ?
F9 C29 F8 105.73(19) . . ?
F7 C29 C30 114.77(19) . . ?
F9 C29 C30 110.7(2) . . ?
F8 C29 C30 111.1(2) . . ?
O5 C30 C31 129.8(2) . . ?
O5 C30 C29 112.20(19) . . ?
C31 C30 C29 118.0(2) . . ?
C30 C31 C32 122.0(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
O6 C32 C31 122.46(19) . . ?
O6 C32 C33 116.75(19) . . ?
C31 C32 C33 120.79(19) . . ?
C34 C33 C42 119.02(19) . . ?
C34 C33 C32 118.25(18) . . ?
C42 C33 C32 122.7(2) . . ?
C33 C34 C35 121.60(19) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 121.66(19) . . ?
C36 C35 C40 119.31(19) . . ?
C34 C35 C40 119.0(2) . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 118.5(2) . . ?
C39 C40 C41 122.9(2) . . ?
C35 C40 C41 118.65(19) . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C33 120.5(2) . . ?
C41 C42 H42 119.7 . . ?
C33 C42 H42 119.7 . . ?
N1 C43 C44 123.4(2) . . ?
N1 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C45 C44 C43 118.3(2) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N1 C47 C46 120.9(2) . . ?
N1 C47 C48 116.45(19) . . ?
C46 C47 C48 122.6(2) . . ?
N2 C48 C49 120.8(2) . . ?
N2 C48 C47 116.53(19) . . ?
C49 C48 C47 122.7(2) . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 119.9(2) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 117.6(2) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
N2 C52 C51 123.4(2) . . ?
N2 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C2 C3 3.2(3) . . . . ?
Nd1 O1 C2 C1 -178.05(13) . . . . ?
F1 C1 C2 O1 39.5(3) . . . . ?
F2 C1 C2 O1 161.37(19) . . . . ?
F3 C1 C2 O1 -78.7(2) . . . . ?
F1 C1 C2 C3 -141.61(19) . . . . ?
F2 C1 C2 C3 -19.7(3) . . . . ?
F3 C1 C2 C3 100.2(2) . . . . ?
O1 C2 C3 C4 2.9(3) . . . . ?
C1 C2 C3 C4 -175.83(19) . . . . ?
Nd1 O2 C4 C3 -31.1(3) . . . . ?
Nd1 O2 C4 C5 146.44(15) . . . . ?
C2 C3 C4 O2 9.4(3) . . . . ?
C2 C3 C4 C5 -167.99(19) . . . . ?
C7 C6 C5 C14 -0.4(3) . . . . ?
C7 C6 C5 C4 -177.35(17) . . . . ?
O2 C4 C5 C6 -18.7(3) . . . . ?
C3 C4 C5 C6 158.80(19) . . . . ?
O2 C4 C5 C14 164.51(18) . . . . ?
C3 C4 C5 C14 -17.9(3) . . . . ?
C5 C6 C7 C12 0.9(3) . . . . ?
C5 C6 C7 C8 -179.30(19) . . . . ?
C10 C9 C8 C7 1.2(3) . . . . ?
C6 C7 C8 C9 179.1(2) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C6 C7 C12 C11 -179.85(18) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C6 C7 C12 C13 -0.6(3) . . . . ?
C8 C7 C12 C13 179.52(18) . . . . ?
C10 C11 C12 C7 0.3(3) . . . . ?
C10 C11 C12 C13 -178.9(2) . . . . ?
C14 C13 C12 C7 0.0(3) . . . . ?
C14 C13 C12 C11 179.2(2) . . . . ?
C12 C13 C14 C5 0.4(3) . . . . ?
C6 C5 C14 C13 -0.2(3) . . . . ?
C4 C5 C14 C13 176.49(19) . . . . ?
Nd1 O3 C16 C17 23.8(3) . . . . ?
Nd1 O3 C16 C15 -154.42(14) . . . . ?
F6 C15 C16 O3 -53.3(2) . . . . ?
F4 C15 C16 O3 -174.02(18) . . . . ?
F5 C15 C16 O3 65.3(2) . . . . ?
F6 C15 C16 C17 128.3(2) . . . . ?
F4 C15 C16 C17 7.5(3) . . . . ?
F5 C15 C16 C17 -113.1(2) . . . . ?
Nd1 O4 C18 C17 -33.9(3) . . . . ?
Nd1 O4 C18 C19 144.06(14) . . . . ?
O3 C16 C17 C18 2.1(4) . . . . ?
C15 C16 C17 C18 -179.76(19) . . . . ?
O4 C18 C17 C16 2.6(3) . . . . ?
C19 C18 C17 C16 -175.3(2) . . . . ?
O4 C18 C19 C20 -22.4(3) . . . . ?
C17 C18 C19 C20 155.59(19) . . . . ?
O4 C18 C19 C28 159.44(19) . . . . ?
C17 C18 C19 C28 -22.5(3) . . . . ?
C28 C19 C20 C21 2.1(3) . . . . ?
C18 C19 C20 C21 -176.12(19) . . . . ?
C19 C20 C21 C22 178.0(2) . . . . ?
C19 C20 C21 C26 -0.6(3) . . . . ?
C20 C21 C22 C23 -176.7(2) . . . . ?
C26 C21 C22 C23 1.8(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 -2.0(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C27 178.6(2) . . . . ?
C24 C25 C26 C21 1.4(3) . . . . ?
C20 C21 C26 C27 -1.5(3) . . . . ?
C22 C21 C26 C27 179.9(2) . . . . ?
C20 C21 C26 C25 175.8(2) . . . . ?
C22 C21 C26 C25 -2.8(3) . . . . ?
C25 C26 C27 C28 -175.1(2) . . . . ?
C21 C26 C27 C28 2.1(3) . . . . ?
C26 C27 C28 C19 -0.6(3) . . . . ?
C20 C19 C28 C27 -1.5(3) . . . . ?
C18 C19 C28 C27 176.6(2) . . . . ?
Nd1 O5 C30 C31 -5.9(4) . . . . ?
Nd1 O5 C30 C29 174.34(14) . . . . ?
F7 C29 C30 O5 -173.7(2) . . . . ?
F9 C29 C30 O5 65.0(3) . . . . ?
F8 C29 C30 O5 -52.1(3) . . . . ?
F7 C29 C30 C31 6.5(3) . . . . ?
F9 C29 C30 C31 -114.8(2) . . . . ?
F8 C29 C30 C31 128.1(2) . . . . ?
O5 C30 C31 C32 -3.0(4) . . . . ?
C29 C30 C31 C32 176.7(2) . . . . ?
Nd1 O6 C32 C31 16.9(3) . . . . ?
Nd1 O6 C32 C33 -162.91(14) . . . . ?
C30 C31 C32 O6 -1.6(3) . . . . ?
C30 C31 C32 C33 178.1(2) . . . . ?
O6 C32 C33 C34 4.9(3) . . . . ?
C31 C32 C33 C34 -174.9(2) . . . . ?
O6 C32 C33 C42 -175.97(19) . . . . ?
C31 C32 C33 C42 4.2(3) . . . . ?
C42 C33 C34 C35 -2.2(3) . . . . ?
C32 C33 C34 C35 176.95(19) . . . . ?
C33 C34 C35 C36 -179.1(2) . . . . ?
C33 C34 C35 C40 -0.9(3) . . . . ?
C34 C35 C36 C37 176.2(2) . . . . ?
C40 C35 C36 C37 -2.0(3) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C35 -0.3(3) . . . . ?
C38 C39 C40 C41 180.0(2) . . . . ?
C36 C35 C40 C39 1.8(3) . . . . ?
C34 C35 C40 C39 -176.4(2) . . . . ?
C36 C35 C40 C41 -178.5(2) . . . . ?
C34 C35 C40 C41 3.3(3) . . . . ?
C39 C40 C41 C42 177.1(2) . . . . ?
C35 C40 C41 C42 -2.6(3) . . . . ?
C40 C41 C42 C33 -0.6(3) . . . . ?
C34 C33 C42 C41 3.0(3) . . . . ?
C32 C33 C42 C41 -176.12(19) . . . . ?
C47 N1 C43 C44 0.6(4) . . . . ?
Nd1 N1 C43 C44 -177.82(19) . . . . ?
N1 C43 C44 C45 0.7(4) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C43 N1 C47 C46 -1.6(3) . . . . ?
Nd1 N1 C47 C46 176.80(17) . . . . ?
C43 N1 C47 C48 178.7(2) . . . . ?
Nd1 N1 C47 C48 -2.9(3) . . . . ?
C45 C46 C47 N1 1.3(4) . . . . ?
C45 C46 C47 C48 -179.0(2) . . . . ?
C52 N2 C48 C49 -0.6(3) . . . . ?
Nd1 N2 C48 C49 172.52(18) . . . . ?
C52 N2 C48 C47 -179.6(2) . . . . ?
Nd1 N2 C48 C47 -6.5(3) . . . . ?
N1 C47 C48 N2 6.0(3) . . . . ?
C46 C47 C48 N2 -173.7(2) . . . . ?
N1 C47 C48 C49 -173.0(2) . . . . ?
C46 C47 C48 C49 7.3(4) . . . . ?
N2 C48 C49 C50 -0.4(4) . . . . ?
C47 C48 C49 C50 178.5(2) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C48 N2 C52 C51 1.3(3) . . . . ?
Nd1 N2 C52 C51 -172.14(18) . . . . ?
C50 C51 C52 N2 -0.9(4) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_rf2039_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2075745'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            "[Nd(L)3(4,4'-dimethoxy-bipy)]"
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 F9 N2 Nd O8'
_chemical_formula_sum            'C54 H36 F9 N2 Nd O8'
_chemical_formula_weight         1156.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2116(3)
_cell_length_b                   14.6432(4)
_cell_length_c                   24.8311(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.8980(10)
_cell_angle_gamma                90
_cell_volume                     4746.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8271.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11563
_reflns_number_total             13872
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+5.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C51(H51), C52(H52)
2.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.29068(2) 0.37233(2) 0.29330(2) 0.01009(3) Uani 1 1 d . . . . .
C1 C 0.06307(16) 0.53172(16) 0.38786(9) 0.0199(5) Uani 1 1 d . . . . .
N1 N 0.25468(12) 0.53829(12) 0.25661(7) 0.0126(3) Uani 1 1 d . . . . .
F1 F 0.01020(10) 0.46434(10) 0.40724(6) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.16404(10) 0.43461(10) 0.34386(6) 0.0142(3) Uani 1 1 d . . . . .
F2 F 0.00665(10) 0.55867(10) 0.34092(6) 0.0299(3) Uani 1 1 d . . . . .
C2 C 0.16869(15) 0.49942(14) 0.37809(8) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.44475(12) 0.47461(12) 0.27348(7) 0.0117(3) Uani 1 1 d . . . . .
O2 O 0.37396(10) 0.45118(10) 0.37244(6) 0.0139(3) Uani 1 1 d . . . . .
O3 O 0.23014(10) 0.23330(10) 0.33148(6) 0.0154(3) Uani 1 1 d . . . . .
F3 F 0.06467(10) 0.60182(10) 0.42252(6) 0.0335(4) Uani 1 1 d . . . . .
C3 C 0.25279(15) 0.54337(15) 0.40656(9) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.2423 0.5935 0.4293 0.018 Uiso 1 1 calc R U . . .
O4 O 0.43245(10) 0.27739(10) 0.32858(6) 0.0136(3) Uani 1 1 d . . . . .
C4 C 0.35455(15) 0.51575(14) 0.40276(8) 0.0125(4) Uani 1 1 d . . . . .
F4 F 0.18897(15) 0.10447(15) 0.42337(7) 0.0618(6) Uani 1 1 d . . . . .
O5 O 0.14667(11) 0.34705(10) 0.22370(6) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.44376(14) 0.56349(14) 0.43509(8) 0.0117(4) Uani 1 1 d . . . . .
F5 F 0.22676(12) 0.00671(10) 0.36659(9) 0.0547(5) Uani 1 1 d . . . . .
O6 O 0.35015(10) 0.33205(10) 0.20776(6) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.53849(15) 0.55112(15) 0.41984(8) 0.0157(4) Uani 1 1 d . . . . .
H6 H 0.5444 0.5145 0.3889 0.019 Uiso 1 1 calc R U . . .
F6 F 0.10408(10) 0.09896(11) 0.34329(7) 0.0423(4) Uani 1 1 d . . . . .
F9 F -0.02599(11) 0.40892(11) 0.15631(8) 0.0458(5) Uani 1 1 d . . . . .
C9 C 0.81096(17) 0.61589(18) 0.46524(10) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.8766 0.6064 0.4551 0.034 Uiso 1 1 calc R U . . .
F8 F 0.00636(11) 0.31893(13) 0.09289(6) 0.0421(4) Uani 1 1 d . . . . .
O8 O 0.69766(10) 0.64016(10) 0.27147(6) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.72600(16) 0.57883(18) 0.43454(10) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.7331 0.5441 0.4030 0.029 Uiso 1 1 calc R U . . .
F7 F -0.02650(10) 0.26451(10) 0.16828(6) 0.0311(3) Uani 1 1 d . . . . .
C7 C 0.62723(15) 0.59170(15) 0.44919(8) 0.0146(4) Uani 1 1 d . . . . .
O7 O 0.18892(11) 0.80951(10) 0.21940(6) 0.0184(3) Uani 1 1 d . . . . .
C10 C 0.80141(17) 0.66790(17) 0.51167(10) 0.0240(5) Uani 1 1 d . . . . .
H10 H 0.8608 0.6933 0.5328 0.029 Uiso 1 1 calc R U . . .
C12 C 0.61811(15) 0.64485(14) 0.49569(8) 0.0135(4) Uani 1 1 d . . . . .
C11 C 0.70758(16) 0.68236(16) 0.52666(9) 0.0195(5) Uani 1 1 d . . . . .
H11 H 0.7022 0.7179 0.5581 0.023 Uiso 1 1 calc R U . . .
C13 C 0.51969(16) 0.65777(15) 0.51026(8) 0.0165(4) Uani 1 1 d . . . . .
H13 H 0.5126 0.6942 0.5411 0.020 Uiso 1 1 calc R U . . .
C14 C 0.43488(15) 0.61889(14) 0.48087(8) 0.0147(4) Uani 1 1 d . . . . .
H14 H 0.3695 0.6290 0.4912 0.018 Uiso 1 1 calc R U . . .
C15 C 0.19727(17) 0.09224(16) 0.37116(10) 0.0231(5) Uani 1 1 d . . . . .
C16 C 0.27210(15) 0.16170(14) 0.35251(8) 0.0139(4) Uani 1 1 d . . . . .
C17 C 0.37553(15) 0.13998(14) 0.36331(8) 0.0148(4) Uani 1 1 d . . . . .
H17 H 0.3955 0.0822 0.3789 0.018 Uiso 1 1 calc R U . . .
C18 C 0.45175(15) 0.20100(14) 0.35184(8) 0.0123(4) Uani 1 1 d . . . . .
C19 C 0.56209(15) 0.17836(14) 0.36876(8) 0.0124(4) Uani 1 1 d . . . . .
C20 C 0.62823(15) 0.24866(15) 0.38594(8) 0.0147(4) Uani 1 1 d . . . . .
H20 H 0.6029 0.3094 0.3854 0.018 Uiso 1 1 calc R U . . .
C21 C 0.73374(15) 0.23190(15) 0.40446(8) 0.0143(4) Uani 1 1 d . . . . .
C22 C 0.80092(16) 0.30206(17) 0.42787(9) 0.0212(5) Uani 1 1 d . . . . .
H22 H 0.7762 0.3627 0.4300 0.025 Uiso 1 1 calc R U . . .
C23 C 0.90152(17) 0.28211(18) 0.44732(10) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.9457 0.3287 0.4639 0.031 Uiso 1 1 calc R U . . .
C24 C 0.93953(17) 0.19304(18) 0.44279(10) 0.0269(5) Uani 1 1 d . . . . .
H24 H 1.0096 0.1804 0.4558 0.032 Uiso 1 1 calc R U . . .
C25 C 0.87695(16) 0.12465(17) 0.41988(9) 0.0218(5) Uani 1 1 d . . . . .
H25 H 0.9040 0.0652 0.4165 0.026 Uiso 1 1 calc R U . . .
C26 C 0.77136(15) 0.14195(15) 0.40110(8) 0.0148(4) Uani 1 1 d . . . . .
C27 C 0.70264(16) 0.07124(15) 0.38134(8) 0.0153(4) Uani 1 1 d . . . . .
H27 H 0.7281 0.0112 0.3777 0.018 Uiso 1 1 calc R U . . .
C28 C 0.59991(15) 0.08784(15) 0.36730(8) 0.0140(4) Uani 1 1 d . . . . .
H28 H 0.5541 0.0388 0.3566 0.017 Uiso 1 1 calc R U . . .
C29 C 0.02171(17) 0.33236(17) 0.14674(9) 0.0221(5) Uani 1 1 d . . . . .
C30 C 0.13486(15) 0.33619(14) 0.17216(9) 0.0165(4) Uani 1 1 d . . . . .
C31 C 0.20703(16) 0.32915(15) 0.13829(9) 0.0187(5) Uani 1 1 d . . . . .
H31 H 0.1847 0.3224 0.1003 0.022 Uiso 1 1 calc R U . . .
C32 C 0.31451(16) 0.33160(14) 0.15784(8) 0.0147(4) Uani 1 1 d . . . . .
C33 C 0.38878(16) 0.33686(14) 0.11845(8) 0.0153(4) Uani 1 1 d . . . . .
C34 C 0.48947(16) 0.31417(15) 0.13589(8) 0.0175(4) Uani 1 1 d . . . . .
H34 H 0.5086 0.2917 0.1719 0.021 Uiso 1 1 calc R U . . .
C35 C 0.56531(16) 0.32314(15) 0.10203(8) 0.0170(4) Uani 1 1 d . . . . .
C36 C 0.66806(17) 0.29415(17) 0.11893(9) 0.0225(5) Uani 1 1 d . . . . .
H36 H 0.6867 0.2672 0.1539 0.027 Uiso 1 1 calc R U . . .
C37 C 0.73989(17) 0.30452(17) 0.08563(9) 0.0237(5) Uani 1 1 d . . . . .
H37 H 0.8079 0.2838 0.0971 0.028 Uiso 1 1 calc R U . . .
C38 C 0.71357(18) 0.34603(17) 0.03409(9) 0.0238(5) Uani 1 1 d . . . . .
H38 H 0.7647 0.3552 0.0116 0.029 Uiso 1 1 calc R U . . .
C39 C 0.61549(18) 0.37304(17) 0.01627(9) 0.0239(5) Uani 1 1 d . . . . .
H39 H 0.5987 0.4002 -0.0187 0.029 Uiso 1 1 calc R U . . .
C40 C 0.53805(17) 0.36105(15) 0.04931(8) 0.0187(5) Uani 1 1 d . . . . .
C41 C 0.43407(18) 0.38348(16) 0.03145(9) 0.0221(5) Uani 1 1 d . . . . .
H41 H 0.4146 0.4085 -0.0039 0.027 Uiso 1 1 calc R U . . .
C42 C 0.36087(17) 0.36979(16) 0.06422(8) 0.0200(5) Uani 1 1 d . . . . .
H42 H 0.2910 0.3824 0.0506 0.024 Uiso 1 1 calc R U . . .
C43 C 0.32909(14) 0.60146(14) 0.25561(8) 0.0102(4) Uani 1 1 d . . . . .
C44 C 0.30667(15) 0.69198(14) 0.24338(8) 0.0115(4) Uani 1 1 d . . . . .
H44 H 0.3605 0.7350 0.2435 0.014 Uiso 1 1 calc R U . . .
C45 C 0.20491(15) 0.72012(14) 0.23085(8) 0.0125(4) Uani 1 1 d . . . . .
C46 C 0.12795(15) 0.65535(14) 0.23098(8) 0.0147(4) Uani 1 1 d . . . . .
H46 H 0.0577 0.6716 0.2223 0.018 Uiso 1 1 calc R U . . .
C47 C 0.15727(15) 0.56651(15) 0.24426(8) 0.0146(4) Uani 1 1 d . . . . .
H47 H 0.1047 0.5223 0.2447 0.018 Uiso 1 1 calc R U . . .
C48 C 0.43617(14) 0.56547(14) 0.26601(8) 0.0103(4) Uani 1 1 d . . . . .
C49 C 0.52129(14) 0.62057(14) 0.26574(8) 0.0122(4) Uani 1 1 d . . . . .
H49 H 0.5133 0.6847 0.2610 0.015 Uiso 1 1 calc R U . . .
C50 C 0.61888(15) 0.58169(14) 0.27250(8) 0.0126(4) Uani 1 1 d . . . . .
C51 C 0.62794(15) 0.48774(15) 0.27878(8) 0.0150(4) Uani 1 1 d . . . . .
H51 H 0.6928 0.4585 0.2826 0.018 Uiso 1 1 calc R U . . .
C52 C 0.53871(15) 0.43836(15) 0.27924(8) 0.0149(4) Uani 1 1 d . . . . .
H52 H 0.5447 0.3741 0.2840 0.018 Uiso 1 1 calc R U . . .
C53 C 0.08411(16) 0.83864(16) 0.20305(10) 0.0232(5) Uani 1 1 d . . . . .
H53A H 0.0827 0.9041 0.1949 0.035 Uiso 1 1 calc R U . . .
H53B H 0.0447 0.8268 0.2327 0.035 Uiso 1 1 calc R U . . .
H53C H 0.0538 0.8047 0.1705 0.035 Uiso 1 1 calc R U . . .
C54 C 0.79930(15) 0.60276(16) 0.28101(10) 0.0213(5) Uani 1 1 d . . . . .
H54A H 0.8053 0.5548 0.2541 0.032 Uiso 1 1 calc R U . . .
H54B H 0.8128 0.5767 0.3178 0.032 Uiso 1 1 calc R U . . .
H54C H 0.8491 0.6512 0.2776 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N1 2.6130(17) . ?
Nd1 O1 2.4201(14) . ?
Nd1 N2 2.6340(17) . ?
Nd1 O2 2.3949(14) . ?
Nd1 O3 2.4326(14) . ?
Nd1 O4 2.3876(13) . ?
Nd1 O5 2.3931(14) . ?
Nd1 O6 2.4482(14) . ?
C1 F1 1.341(3) . ?
C1 F2 1.342(3) . ?
C1 C2 1.528(3) . ?
C1 F3 1.338(3) . ?
N1 C43 1.353(3) . ?
N1 C47 1.341(2) . ?
O1 C2 1.269(2) . ?
C2 C3 1.380(3) . ?
N2 C48 1.346(3) . ?
N2 C52 1.337(3) . ?
O2 C4 1.260(2) . ?
O3 C16 1.261(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(3) . ?
O4 C18 1.267(2) . ?
C4 C5 1.493(3) . ?
F4 C15 1.330(3) . ?
O5 C30 1.275(3) . ?
C5 C6 1.374(3) . ?
C5 C14 1.416(3) . ?
F5 C15 1.322(3) . ?
O6 C32 1.256(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(3) . ?
F6 C15 1.319(3) . ?
F9 C29 1.326(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(3) . ?
C9 C10 1.404(3) . ?
F8 C29 1.336(3) . ?
O8 C50 1.351(2) . ?
O8 C54 1.436(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.420(3) . ?
F7 C29 1.336(3) . ?
C7 C12 1.413(3) . ?
O7 C45 1.349(2) . ?
O7 C53 1.446(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(3) . ?
C12 C11 1.417(3) . ?
C12 C13 1.415(3) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.364(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.539(3) . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(3) . ?
C18 C19 1.491(3) . ?
C19 C20 1.375(3) . ?
C19 C28 1.419(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.420(3) . ?
C21 C22 1.422(3) . ?
C21 C26 1.415(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.423(3) . ?
C26 C27 1.414(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.531(3) . ?
C30 C31 1.369(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.428(3) . ?
C32 C33 1.491(3) . ?
C33 C34 1.375(3) . ?
C33 C42 1.424(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(3) . ?
C35 C36 1.422(3) . ?
C35 C40 1.416(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.360(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.411(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.418(3) . ?
C40 C41 1.415(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(3) . ?
C43 C48 1.494(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(3) . ?
C45 C46 1.391(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(3) . ?
C50 C51 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Nd1 N2 60.68(5) . . ?
O1 Nd1 N1 74.17(5) . . ?
O1 Nd1 N2 119.93(5) . . ?
O1 Nd1 O3 79.50(5) . . ?
O1 Nd1 O6 151.80(5) . . ?
O2 Nd1 N1 82.73(5) . . ?
O2 Nd1 O1 70.09(5) . . ?
O2 Nd1 N2 66.98(5) . . ?
O2 Nd1 O3 102.75(5) . . ?
O2 Nd1 O6 131.28(5) . . ?
O3 Nd1 N1 149.44(5) . . ?
O3 Nd1 N2 149.18(5) . . ?
O3 Nd1 O6 107.79(5) . . ?
O4 Nd1 N1 139.43(5) . . ?
O4 Nd1 O1 126.52(5) . . ?
O4 Nd1 N2 79.32(5) . . ?
O4 Nd1 O2 75.22(5) . . ?
O4 Nd1 O3 69.89(5) . . ?
O4 Nd1 O5 131.75(5) . . ?
O4 Nd1 O6 80.75(5) . . ?
O5 Nd1 N1 79.08(5) . . ?
O5 Nd1 O1 84.07(5) . . ?
O5 Nd1 N2 120.27(5) . . ?
O5 Nd1 O2 151.66(5) . . ?
O5 Nd1 O3 83.07(5) . . ?
O5 Nd1 O6 70.25(5) . . ?
O6 Nd1 N1 89.26(5) . . ?
O6 Nd1 N2 67.29(5) . . ?
F1 C1 F2 106.14(17) . . ?
F1 C1 C2 111.63(18) . . ?
F2 C1 C2 110.57(18) . . ?
F3 C1 F1 106.92(18) . . ?
F3 C1 F2 106.53(18) . . ?
F3 C1 C2 114.58(17) . . ?
C43 N1 Nd1 123.28(12) . . ?
C47 N1 Nd1 118.87(13) . . ?
C47 N1 C43 117.35(17) . . ?
C2 O1 Nd1 131.56(12) . . ?
O1 C2 C1 112.77(17) . . ?
O1 C2 C3 130.05(19) . . ?
C3 C2 C1 117.18(18) . . ?
C48 N2 Nd1 122.47(12) . . ?
C52 N2 Nd1 119.06(13) . . ?
C52 N2 C48 117.65(17) . . ?
C4 O2 Nd1 137.92(12) . . ?
C16 O3 Nd1 135.02(13) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.88(19) . . ?
C4 C3 H3 119.1 . . ?
C18 O4 Nd1 140.60(13) . . ?
O2 C4 C3 122.38(18) . . ?
O2 C4 C5 117.14(17) . . ?
C3 C4 C5 120.47(18) . . ?
C30 O5 Nd1 134.78(13) . . ?
C6 C5 C4 117.82(18) . . ?
C6 C5 C14 119.26(18) . . ?
C14 C5 C4 122.91(18) . . ?
C32 O6 Nd1 137.38(13) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.40(19) . . ?
C7 C6 H6 119.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C50 O8 C54 117.32(16) . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 C8 122.3(2) . . ?
C6 C7 C12 118.98(18) . . ?
C12 C7 C8 118.69(19) . . ?
C45 O7 C53 117.21(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C7 C12 C11 119.18(19) . . ?
C7 C12 C13 118.71(18) . . ?
C13 C12 C11 122.10(19) . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.24(19) . . ?
C14 C13 H13 119.4 . . ?
C5 C14 H14 119.8 . . ?
C13 C14 C5 120.37(19) . . ?
C13 C14 H14 119.8 . . ?
F4 C15 C16 110.97(19) . . ?
F5 C15 F4 106.3(2) . . ?
F5 C15 C16 112.88(19) . . ?
F6 C15 F4 106.9(2) . . ?
F6 C15 F5 106.8(2) . . ?
F6 C15 C16 112.56(19) . . ?
O3 C16 C15 114.36(18) . . ?
O3 C16 C17 128.8(2) . . ?
C17 C16 C15 116.71(19) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.93(19) . . ?
C18 C17 H17 119.0 . . ?
O4 C18 C17 123.57(18) . . ?
O4 C18 C19 116.36(18) . . ?
C17 C18 C19 120.04(18) . . ?
C20 C19 C18 117.90(18) . . ?
C20 C19 C28 119.86(18) . . ?
C28 C19 C18 122.24(18) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 121.8(2) . . ?
C26 C21 C20 118.56(19) . . ?
C26 C21 C22 119.61(19) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 118.8(2) . . ?
C27 C26 C21 119.32(18) . . ?
C27 C26 C25 121.8(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C19 C28 H28 120.1 . . ?
C27 C28 C19 119.89(19) . . ?
C27 C28 H28 120.1 . . ?
F9 C29 F8 107.53(19) . . ?
F9 C29 F7 106.73(19) . . ?
F9 C29 C30 110.86(18) . . ?
F8 C29 C30 113.92(19) . . ?
F7 C29 F8 106.47(18) . . ?
F7 C29 C30 110.97(18) . . ?
O5 C30 C29 112.24(19) . . ?
O5 C30 C31 129.57(19) . . ?
C31 C30 C29 118.19(19) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.65(19) . . ?
C32 C31 H31 118.7 . . ?
O6 C32 C31 122.5(2) . . ?
O6 C32 C33 117.58(18) . . ?
C31 C32 C33 119.93(18) . . ?
C34 C33 C32 118.93(18) . . ?
C34 C33 C42 118.4(2) . . ?
C42 C33 C32 122.51(19) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.12(19) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 C40 119.02(19) . . ?
C40 C35 C36 119.0(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 118.7(2) . . ?
C41 C40 C35 118.4(2) . . ?
C41 C40 C39 122.8(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.4 . . ?
C33 C42 H42 119.8 . . ?
C41 C42 C33 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
N1 C43 C44 121.89(18) . . ?
N1 C43 C48 115.27(17) . . ?
C44 C43 C48 122.78(18) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.93(19) . . ?
C45 C44 H44 120.0 . . ?
O7 C45 C44 116.60(18) . . ?
O7 C45 C46 124.85(18) . . ?
C46 C45 C44 118.55(19) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 C45 117.66(18) . . ?
C47 C46 H46 121.2 . . ?
N1 C47 C46 124.61(19) . . ?
N1 C47 H47 117.7 . . ?
C46 C47 H47 117.7 . . ?
N2 C48 C43 115.46(17) . . ?
N2 C48 C49 121.71(18) . . ?
C49 C48 C43 122.78(18) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.83(19) . . ?
C50 C49 H49 120.1 . . ?
O8 C50 C49 116.06(18) . . ?
O8 C50 C51 125.24(18) . . ?
C51 C50 C49 118.69(18) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.38(19) . . ?
C52 C51 H51 121.3 . . ?
N2 C52 C51 124.70(19) . . ?
N2 C52 H52 117.6 . . ?
C51 C52 H52 117.6 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 N1 C43 C44 -170.57(14) . . . . ?
Nd1 N1 C43 C48 12.2(2) . . . . ?
Nd1 N1 C47 C46 171.67(16) . . . . ?
Nd1 O1 C2 C1 164.21(13) . . . . ?
Nd1 O1 C2 C3 -15.6(3) . . . . ?
Nd1 N2 C48 C43 -14.9(2) . . . . ?
Nd1 N2 C48 C49 167.80(14) . . . . ?
Nd1 N2 C52 C51 -169.04(16) . . . . ?
Nd1 O2 C4 C3 21.9(3) . . . . ?
Nd1 O2 C4 C5 -157.89(14) . . . . ?
Nd1 O3 C16 C15 179.63(14) . . . . ?
Nd1 O3 C16 C17 3.2(3) . . . . ?
Nd1 O4 C18 C17 2.3(3) . . . . ?
Nd1 O4 C18 C19 -175.83(13) . . . . ?
Nd1 O5 C30 C29 -173.89(14) . . . . ?
Nd1 O5 C30 C31 5.1(4) . . . . ?
Nd1 O6 C32 C31 -22.0(3) . . . . ?
Nd1 O6 C32 C33 156.01(14) . . . . ?
C1 C2 C3 C4 176.6(2) . . . . ?
N1 C43 C44 C45 -0.9(3) . . . . ?
N1 C43 C48 N2 1.8(2) . . . . ?
N1 C43 C48 C49 179.12(18) . . . . ?
F1 C1 C2 O1 60.2(2) . . . . ?
F1 C1 C2 C3 -120.0(2) . . . . ?
O1 C2 C3 C4 -3.6(4) . . . . ?
F2 C1 C2 O1 -57.8(2) . . . . ?
F2 C1 C2 C3 122.1(2) . . . . ?
C2 C3 C4 O2 1.6(3) . . . . ?
C2 C3 C4 C5 -178.61(19) . . . . ?
N2 C48 C49 C50 1.0(3) . . . . ?
O2 C4 C5 C6 16.5(3) . . . . ?
O2 C4 C5 C14 -162.34(19) . . . . ?
O3 C16 C17 C18 1.1(3) . . . . ?
F3 C1 C2 O1 -178.14(19) . . . . ?
F3 C1 C2 C3 1.7(3) . . . . ?
C3 C4 C5 C6 -163.4(2) . . . . ?
C3 C4 C5 C14 17.9(3) . . . . ?
O4 C18 C19 C20 34.3(3) . . . . ?
O4 C18 C19 C28 -145.33(19) . . . . ?
C4 C5 C6 C7 -178.17(19) . . . . ?
C4 C5 C14 C13 177.24(19) . . . . ?
F4 C15 C16 O3 -93.2(2) . . . . ?
F4 C15 C16 C17 83.7(3) . . . . ?
O5 C30 C31 C32 1.2(4) . . . . ?
C5 C6 C7 C8 179.2(2) . . . . ?
C5 C6 C7 C12 1.0(3) . . . . ?
F5 C15 C16 O3 147.6(2) . . . . ?
F5 C15 C16 C17 -35.5(3) . . . . ?
O6 C32 C33 C34 19.7(3) . . . . ?
O6 C32 C33 C42 -156.5(2) . . . . ?
C6 C5 C14 C13 -1.5(3) . . . . ?
C6 C7 C12 C11 177.2(2) . . . . ?
C6 C7 C12 C13 -1.9(3) . . . . ?
F6 C15 C16 O3 26.6(3) . . . . ?
F6 C15 C16 C17 -156.5(2) . . . . ?
F9 C29 C30 O5 60.0(3) . . . . ?
F9 C29 C30 C31 -119.1(2) . . . . ?
C9 C8 C7 C6 -177.1(2) . . . . ?
C9 C8 C7 C12 1.0(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
F8 C29 C30 O5 -178.56(19) . . . . ?
F8 C29 C30 C31 2.3(3) . . . . ?
O8 C50 C51 C52 179.60(19) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
C8 C7 C12 C13 179.9(2) . . . . ?
F7 C29 C30 O5 -58.4(3) . . . . ?
F7 C29 C30 C31 122.4(2) . . . . ?
C7 C12 C11 C10 0.4(3) . . . . ?
C7 C12 C13 C14 1.0(3) . . . . ?
O7 C45 C46 C47 -179.25(19) . . . . ?
C10 C9 C8 C7 -0.4(4) . . . . ?
C12 C13 C14 C5 0.7(3) . . . . ?
C11 C12 C13 C14 -178.0(2) . . . . ?
C13 C12 C11 C10 179.5(2) . . . . ?
C14 C5 C6 C7 0.7(3) . . . . ?
C15 C16 C17 C18 -175.26(19) . . . . ?
C16 C17 C18 O4 -3.7(3) . . . . ?
C16 C17 C18 C19 174.38(19) . . . . ?
C17 C18 C19 C20 -143.9(2) . . . . ?
C17 C18 C19 C28 36.4(3) . . . . ?
C18 C19 C20 C21 177.79(18) . . . . ?
C18 C19 C28 C27 177.54(19) . . . . ?
C19 C20 C21 C22 -173.0(2) . . . . ?
C19 C20 C21 C26 4.7(3) . . . . ?
C20 C19 C28 C27 -2.1(3) . . . . ?
C20 C21 C22 C23 177.3(2) . . . . ?
C20 C21 C26 C25 -179.67(19) . . . . ?
C20 C21 C26 C27 -2.2(3) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C21 C26 C27 C28 -2.4(3) . . . . ?
C22 C21 C26 C25 -1.9(3) . . . . ?
C22 C21 C26 C27 175.56(19) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C21 2.7(3) . . . . ?
C24 C25 C26 C27 -174.7(2) . . . . ?
C25 C26 C27 C28 175.0(2) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
C26 C27 C28 C19 4.6(3) . . . . ?
C28 C19 C20 C21 -2.6(3) . . . . ?
C29 C30 C31 C32 -179.8(2) . . . . ?
C30 C31 C32 O6 6.6(3) . . . . ?
C30 C31 C32 C33 -171.4(2) . . . . ?
C31 C32 C33 C34 -162.3(2) . . . . ?
C31 C32 C33 C42 21.6(3) . . . . ?
C32 C33 C34 C35 -175.8(2) . . . . ?
C32 C33 C42 C41 172.4(2) . . . . ?
C33 C34 C35 C36 -175.9(2) . . . . ?
C33 C34 C35 C40 3.3(3) . . . . ?
C34 C33 C42 C41 -3.8(3) . . . . ?
C34 C35 C36 C37 -179.3(2) . . . . ?
C34 C35 C40 C39 177.7(2) . . . . ?
C34 C35 C40 C41 -3.7(3) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C35 C40 C41 C42 0.5(3) . . . . ?
C36 C35 C40 C39 -3.2(3) . . . . ?
C36 C35 C40 C41 175.5(2) . . . . ?
C36 C37 C38 C39 -2.4(4) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C35 2.1(3) . . . . ?
C38 C39 C40 C41 -176.5(2) . . . . ?
C39 C40 C41 C42 179.1(2) . . . . ?
C40 C35 C36 C37 1.6(3) . . . . ?
C40 C41 C42 C33 3.3(3) . . . . ?
C42 C33 C34 C35 0.5(3) . . . . ?
C43 N1 C47 C46 -0.4(3) . . . . ?
C43 C44 C45 O7 179.93(18) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C43 C48 C49 C50 -176.14(18) . . . . ?
C44 C43 C48 N2 -175.38(18) . . . . ?
C44 C43 C48 C49 1.9(3) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C46 C47 N1 -0.5(3) . . . . ?
C47 N1 C43 C44 1.1(3) . . . . ?
C47 N1 C43 C48 -176.09(17) . . . . ?
C48 N2 C52 C51 0.9(3) . . . . ?
C48 C43 C44 C45 176.11(18) . . . . ?
C48 C49 C50 O8 179.70(17) . . . . ?
C48 C49 C50 C51 0.7(3) . . . . ?
C49 C50 C51 C52 -1.5(3) . . . . ?
C50 C51 C52 N2 0.8(3) . . . . ?
C52 N2 C48 C43 175.56(17) . . . . ?
C52 N2 C48 C49 -1.8(3) . . . . ?
C53 O7 C45 C44 176.27(18) . . . . ?
C53 O7 C45 C46 -3.7(3) . . . . ?
C54 O8 C50 C49 177.00(18) . . . . ?
C54 O8 C50 C51 -4.1(3) . . . . ?

_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 
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data_rf1614a
_database_code_depnum_ccdc_archive 'CCDC 2075742'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Nd(L)3(phen)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 F9 N2 Nd O6, 0.5[C2H6O]'
_chemical_formula_sum            'C55 H35 F9 N2 Nd O6.50'
_chemical_formula_weight         1143.09
_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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6987(4)
_cell_length_b                   12.5344(5)
_cell_length_c                   21.2378(9)
_cell_angle_alpha                88.967(2)
_cell_angle_beta                 82.251(3)
_cell_angle_gamma                72.708(2)
_cell_volume                     2441.96(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37723
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        28.061
_diffrn_reflns_theta_max         28.061
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9334
_reflns_number_total             11807
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11807
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.033
_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)+(0.0275P)²+0.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O5-C30 \\sim O5-C30A
 with sigma of 0.02
 F9-C29 \\sim F9A-C29A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 F8-C30 \\sim F8A-C30A
 with sigma of 0.04
 F8-C29 \\sim F8A-C29A
 with sigma of 0.02
 F7-C29 \\sim F7A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 F8-F7 \\sim F8A-F7A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 F7-C30 \\sim F7A-C30A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32
 with sigma of 0.02
 O5-C29 \\sim O5-C29A
 with sigma of 0.04
 O5-C31 \\sim O5-C31A
 with sigma of 0.04
 F9-F8 \\sim F9A-F8A
 with sigma of 0.04
 F9-F7 \\sim F9A-F7A
 with sigma of 0.04
 F9-C30 \\sim F9A-C30A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq: with sigma of 0.009 and sigma for terminal atoms of 0.018
: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(F9A)=Sof(F8A)=Sof(F7A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(F9)=Sof(F8)=Sof(F7)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=FVAR(1)
 Fixed Uiso: F9(0.03) F8(0.03) F7(0.03) C29(0.03) C30(0.03) C31(0.03) H31(0.03)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C8(H8), C10(H10), C11(H11), C14(H14), C13(H13),
 C17(H17), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C31A(H31A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.85350(2) 0.65491(2) 0.80207(2) 0.02007(6) Uani 1 1 d . . . . .
N1 N 1.0858(3) 0.6862(2) 0.83818(12) 0.0246(6) Uani 1 1 d . . . . .
C1 C 1.1601(5) 0.2804(3) 0.76633(17) 0.0426(10) Uani 1 1 d . . . . .
F1 F 1.0613(3) 0.23904(17) 0.79703(12) 0.0607(7) Uani 1 1 d . . . . .
O1 O 1.0189(2) 0.46350(17) 0.79494(10) 0.0264(5) Uani 1 1 d . . . . .
F2 F 1.2251(4) 0.21137(19) 0.71707(11) 0.0920(12) Uani 1 1 d . U . . .
N2 N 0.8783(3) 0.6376(2) 0.92321(11) 0.0209(5) Uani 1 1 d . . . . .
O2 O 1.0032(3) 0.62109(18) 0.70235(10) 0.0334(6) Uani 1 1 d . . . . .
C2 C 1.0942(4) 0.4023(3) 0.74839(15) 0.0281(7) Uani 1 1 d . . . . .
O3 O 0.8457(2) 0.83423(17) 0.75957(9) 0.0244(5) Uani 1 1 d . . . . .
C3 C 1.1239(4) 0.4299(3) 0.68587(15) 0.0294(8) Uani 1 1 d . . . . .
H3 H 1.180895 0.372764 0.656182 0.035 Uiso 1 1 calc R U . . .
F3 F 1.2582(3) 0.2732(2) 0.80563(12) 0.0650(7) Uani 1 1 d . . . . .
F4 F 0.8992(2) 1.02301(19) 0.71291(11) 0.0564(7) Uani 1 1 d . . . . .
C4 C 1.0720(3) 0.5411(3) 0.66446(14) 0.0230(7) Uani 1 1 d . . . . .
O4 O 0.6529(2) 0.79497(16) 0.85958(9) 0.0225(5) Uani 1 1 d . . . . .
O6 O 0.6837(3) 0.67486(19) 0.72765(10) 0.0351(6) Uani 1 1 d . . . . .
F6 F 0.7913(3) 0.95687(18) 0.64909(9) 0.0602(7) Uani 1 1 d . . . . .
C6 C 1.0494(3) 0.6764(3) 0.57886(14) 0.0242(7) Uani 1 1 d . . . . .
H6 H 1.007015 0.732616 0.611049 0.029 Uiso 1 1 calc R U . . .
O5 O 0.6988(2) 0.53724(18) 0.83142(10) 0.0286(5) Uani 1 1 d D . . . .
F5 F 0.6738(2) 1.10070(17) 0.70796(10) 0.0509(6) Uani 1 1 d . . . . .
C5 C 1.0962(3) 0.5669(2) 0.59590(14) 0.0204(6) Uani 1 1 d . . . . .
F9 F 0.6150(19) 0.3149(13) 0.7963(8) 0.030 Uiso 0.118(4) 1 d D U P A 2
C9 C 1.0277(4) 0.8479(3) 0.43351(16) 0.0376(9) Uani 1 1 d . . . . .
H9 H 0.997550 0.924003 0.421758 0.045 Uiso 1 1 calc R U . . .
F8 F 0.4160(15) 0.4347(14) 0.8252(7) 0.030 Uiso 0.118(4) 1 d D U P A 2
C8 C 1.0155(4) 0.8212(3) 0.49616(16) 0.0329(8) Uani 1 1 d . . . . .
H8 H 0.975350 0.878684 0.527784 0.039 Uiso 1 1 calc R U . . .
F7 F 0.586(2) 0.387(2) 0.8856(10) 0.030 Uiso 0.118(4) 1 d D U P A 2
C7 C 1.0626(3) 0.7079(3) 0.51436(14) 0.0239(7) Uani 1 1 d . . . . .
C10 C 1.0848(4) 0.7634(3) 0.38632(16) 0.0347(9) Uani 1 1 d . . . . .
H10 H 1.089866 0.782755 0.342801 0.042 Uiso 1 1 calc R U . . .
C11 C 1.1327(4) 0.6543(3) 0.40208(15) 0.0279(7) Uani 1 1 d . . . . .
H11 H 1.173189 0.598456 0.369528 0.033 Uiso 1 1 calc R U . . .
C12 C 1.1229(3) 0.6228(3) 0.46677(14) 0.0219(7) Uani 1 1 d . . . . .
C14 C 1.1593(3) 0.4824(2) 0.54780(14) 0.0221(7) Uani 1 1 d . . . . .
H14 H 1.192864 0.406309 0.559106 0.027 Uiso 1 1 calc R U . . .
C13 C 1.1718(3) 0.5109(3) 0.48540(14) 0.0221(7) Uani 1 1 d . . . . .
H13 H 1.214396 0.453762 0.453730 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7409(4) 0.9223(3) 0.75826(14) 0.0246(7) Uani 1 1 d . . . . .
C15 C 0.7752(4) 1.0023(3) 0.70635(16) 0.0339(8) Uani 1 1 d . . . . .
C17 C 0.6090(4) 0.9562(3) 0.79692(14) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.538712 1.023714 0.788035 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4475(3) 0.9437(2) 0.89764(14) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.5754(3) 0.8929(2) 0.84969(14) 0.0216(7) Uani 1 1 d . . . . .
C20 C 0.4454(4) 0.9022(3) 0.95825(15) 0.0261(7) Uani 1 1 d . . . . .
H20 H 0.527155 0.844160 0.968371 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3243(4) 0.9440(3) 1.00571(15) 0.0296(8) Uani 1 1 d . . . . .
C22 C 0.3198(4) 0.9002(3) 1.06756(16) 0.0364(9) Uani 1 1 d . . . . .
H22 H 0.400951 0.842671 1.078768 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1977(5) 0.9411(3) 1.11144(17) 0.0433(10) Uani 1 1 d . . . . .
H23 H 0.194523 0.910940 1.152775 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0790(5) 1.0261(3) 1.09593(19) 0.0504(11) Uani 1 1 d . . . . .
H24 H -0.003792 1.054131 1.127050 0.060 Uiso 1 1 calc R U . . .
C25 C 0.0796(5) 1.0697(3) 1.03668(19) 0.0475(11) Uani 1 1 d . . . . .
H25 H -0.003205 1.127089 1.026811 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2014(4) 1.0308(3) 0.99007(17) 0.0339(8) Uani 1 1 d . . . . .
C27 C 0.2071(4) 1.0715(3) 0.92778(17) 0.0390(9) Uani 1 1 d . . . . .
H27 H 0.126397 1.129792 0.916872 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3239(4) 1.0302(2) 0.88291(17) 0.0313(8) Uani 1 1 d . . . . .
H28 H 0.323370 1.059303 0.841295 0.038 Uiso 1 1 calc R U . . .
C29 C 0.557(2) 0.4111(17) 0.8269(11) 0.030 Uiso 0.118(4) 1 d D U P A 2
C30 C 0.625(6) 0.500(4) 0.7978(14) 0.030 Uiso 0.118(4) 1 d D U P A 2
C31 C 0.610(10) 0.515(4) 0.7342(18) 0.030 Uiso 0.118(4) 1 d D U P A 2
H31 H 0.594342 0.457532 0.709898 0.030 Uiso 0.118(4) 1 calc R U P A 2
C32 C 0.6178(3) 0.6151(3) 0.70548(14) 0.0242(7) Uani 1 1 d D . . . .
C33 C 0.5645(3) 0.6477(3) 0.64346(14) 0.0231(7) Uani 1 1 d . . . . .
C34 C 0.6118(3) 0.7286(3) 0.60989(15) 0.0268(7) Uani 1 1 d . . . . .
H34 H 0.669818 0.764910 0.628695 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5763(4) 0.7587(3) 0.54834(15) 0.0295(8) Uani 1 1 d . . . . .
C36 C 0.6294(4) 0.8375(3) 0.51229(17) 0.0403(9) Uani 1 1 d . . . . .
H36 H 0.687969 0.874367 0.530228 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5976(5) 0.8611(3) 0.45203(18) 0.0522(11) Uani 1 1 d . . . . .
H37 H 0.633926 0.914472 0.428425 0.063 Uiso 1 1 calc R U . . .
C38 C 0.5120(4) 0.8075(4) 0.42473(18) 0.0499(11) Uani 1 1 d . . . . .
H38 H 0.491275 0.824406 0.382601 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4577(4) 0.7308(3) 0.45792(17) 0.0429(10) Uani 1 1 d . . . . .
H39 H 0.399194 0.695218 0.438927 0.052 Uiso 1 1 calc R U . . .
C40 C 0.4890(3) 0.7045(3) 0.52101(15) 0.0305(8) Uani 1 1 d . . . . .
C41 C 0.4390(4) 0.6229(3) 0.55649(16) 0.0373(9) Uani 1 1 d . . . . .
H41 H 0.378971 0.587031 0.538778 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4759(3) 0.5954(3) 0.61543(15) 0.0309(8) Uani 1 1 d . . . . .
H42 H 0.441846 0.540203 0.638228 0.037 Uiso 1 1 calc R U . . .
C43 C 1.1838(4) 0.7147(3) 0.79728(18) 0.0359(8) Uani 1 1 d . . . . .
H43 H 1.166447 0.726697 0.754388 0.043 Uiso 1 1 calc R U . . .
C44 C 1.3124(4) 0.7277(3) 0.8148(2) 0.0471(11) Uani 1 1 d . . . . .
H44 H 1.379928 0.748686 0.784218 0.057 Uiso 1 1 calc R U . . .
C45 C 1.3397(4) 0.7102(3) 0.8760(2) 0.0478(11) Uani 1 1 d . . . . .
H45 H 1.427673 0.716818 0.888073 0.057 Uiso 1 1 calc R U . . .
C48 C 0.9985(3) 0.6494(2) 0.94494(14) 0.0222(7) Uani 1 1 d . . . . .
C47 C 1.1104(3) 0.6717(2) 0.89976(15) 0.0229(7) Uani 1 1 d . . . . .
C46 C 1.2378(4) 0.6824(3) 0.92082(19) 0.0367(9) Uani 1 1 d . . . . .
C50 C 0.9004(5) 0.6251(3) 1.05303(16) 0.0396(10) Uani 1 1 d . . . . .
H50 H 0.908082 0.619025 1.097162 0.047 Uiso 1 1 calc R U . . .
C51 C 0.7792(4) 0.6177(3) 1.03089(15) 0.0352(9) Uani 1 1 d . . . . .
H51 H 0.699662 0.608621 1.059613 0.042 Uiso 1 1 calc R U . . .
C52 C 0.7711(3) 0.6235(3) 0.96572(15) 0.0292(8) Uani 1 1 d . . . . .
H52 H 0.685525 0.617021 0.951033 0.035 Uiso 1 1 calc R U . . .
C53 C 1.2532(5) 0.6701(3) 0.9866(2) 0.0540(13) Uani 1 1 d . . . . .
H53 H 1.339894 0.675432 1.000683 0.065 Uiso 1 1 calc R U . . .
C54 C 1.1481(5) 0.6512(3) 1.0290(2) 0.0507(12) Uani 1 1 d . . . . .
H54 H 1.161606 0.643941 1.072550 0.061 Uiso 1 1 calc R U . . .
C49 C 1.0148(4) 0.6418(2) 1.00999(16) 0.0321(8) Uani 1 1 d . . . . .
F9A F 0.7178(4) 0.3063(2) 0.83110(15) 0.0704(10) Uani 0.882(4) 1 d D . P A 1
F8A F 0.5095(5) 0.3520(3) 0.79979(18) 0.1052(19) Uani 0.882(4) 1 d D . P A 1
F7A F 0.5383(3) 0.4160(3) 0.88967(16) 0.0631(11) Uani 0.882(4) 1 d D . P A 1
C29A C 0.5994(5) 0.3899(4) 0.8286(2) 0.0455(13) Uani 0.882(4) 1 d D . P A 1
C30A C 0.6338(8) 0.4920(5) 0.7970(2) 0.0252(10) Uani 0.882(4) 1 d D . P A 1
C31A C 0.5915(10) 0.5221(5) 0.7385(2) 0.0252(15) Uani 0.882(4) 1 d D . P A 1
H31A H 0.542452 0.478785 0.719185 0.030 Uiso 0.882(4) 1 calc R U P A 1


_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 N1 2.612(3) . y
Nd1 O1 2.452(2) . y
Nd1 N2 2.615(2) . y
Nd1 O2 2.369(2) . y
Nd1 O3 2.3909(19) . y
Nd1 O4 2.401(2) . y
Nd1 O6 2.391(2) . y
Nd1 O5 2.418(2) . y
N1 C43 1.324(4) . ?
N1 C47 1.360(4) . ?
C1 F1 1.314(5) . ?
C1 F2 1.331(4) . ?
C1 C2 1.534(4) . ?
C1 F3 1.330(4) . ?
O1 C2 1.264(4) . ?
N2 C48 1.359(4) . ?
N2 C52 1.333(4) . ?
O2 C4 1.259(4) . ?
C2 C3 1.380(4) . ?
O3 C16 1.262(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(4) . ?
F4 C15 1.328(4) . ?
C4 C5 1.489(4) . ?
O4 C18 1.265(3) . ?
O6 C32 1.253(4) . ?
F6 C15 1.322(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.369(4) . ?
C6 C7 1.419(4) . ?
O5 C30 1.266(16) . ?
O5 C30A 1.267(4) . ?
F5 C15 1.326(4) . ?
C5 C14 1.423(4) . ?
F9 C29 1.312(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.364(4) . ?
C9 C10 1.405(5) . ?
F8 C29 1.313(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.420(4) . ?
F7 C29 1.324(17) . ?
C7 C12 1.418(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(4) . ?
C12 C13 1.408(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.365(4) . ?
C13 H13 0.9500 . ?
C16 C15 1.546(4) . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.419(4) . ?
C19 C18 1.482(4) . ?
C19 C20 1.379(4) . ?
C19 C28 1.423(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.415(4) . ?
C21 C22 1.415(4) . ?
C21 C26 1.428(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(5) . ?
C26 C27 1.409(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.532(16) . ?
C30 C31 1.381(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(18) . ?
C32 C33 1.486(4) . ?
C32 C31A 1.419(5) . ?
C33 C34 1.382(4) . ?
C33 C42 1.417(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.413(4) . ?
C35 C36 1.412(5) . ?
C35 C40 1.416(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.425(4) . ?
C40 C41 1.421(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.403(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C48 C47 1.437(4) . ?
C48 C49 1.410(4) . ?
C47 C46 1.412(4) . ?
C46 C53 1.426(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.352(5) . ?
C50 C49 1.403(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.339(6) . ?
C54 H54 0.9500 . ?
C54 C49 1.443(5) . ?
F9A C29A 1.311(5) . ?
F8A C29A 1.327(5) . ?
F7A C29A 1.354(5) . ?
C29A C30A 1.536(5) . ?
C30A C31A 1.374(5) . ?
C31A H31A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Nd1 N2 62.69(8) . . y
O1 Nd1 N1 78.99(8) . . y
O1 Nd1 N2 83.90(7) . . y
O2 Nd1 N1 82.08(8) . . y
O2 Nd1 O1 69.49(7) . . y
O2 Nd1 N2 139.47(8) . . y
O2 Nd1 O3 73.65(7) . . y
O2 Nd1 O4 141.24(7) . . y
O2 Nd1 O6 76.43(8) . . y
O2 Nd1 O5 118.35(8) . . y
O3 Nd1 N1 78.38(7) . . y
O3 Nd1 O1 138.83(7) . . y
O3 Nd1 N2 114.67(7) . . y
O3 Nd1 O4 70.71(7) . . y
O3 Nd1 O5 141.24(7) . . y
O4 Nd1 N1 104.85(7) . . y
O4 Nd1 O1 149.01(7) . . y
O4 Nd1 N2 71.56(7) . . y
O4 Nd1 O5 82.69(7) . . y
O6 Nd1 N1 151.89(8) . . y
O6 Nd1 O1 109.42(8) . . y
O6 Nd1 N2 143.05(8) . . y
O6 Nd1 O3 78.33(7) . . y
O6 Nd1 O4 81.91(8) . . y
O6 Nd1 O5 70.25(7) . . y
O5 Nd1 N1 137.10(7) . . y
O5 Nd1 O1 74.87(7) . . y
O5 Nd1 N2 81.05(7) . . y
C43 N1 Nd1 121.3(2) . . ?
C43 N1 C47 118.1(3) . . ?
C47 N1 Nd1 120.52(19) . . ?
F1 C1 F2 106.6(4) . . ?
F1 C1 C2 111.8(3) . . ?
F1 C1 F3 105.7(3) . . ?
F2 C1 C2 114.3(3) . . ?
F3 C1 F2 107.5(3) . . ?
F3 C1 C2 110.4(3) . . ?
C2 O1 Nd1 132.42(18) . . ?
C48 N2 Nd1 120.34(19) . . ?
C52 N2 Nd1 121.5(2) . . ?
C52 N2 C48 118.0(3) . . ?
C4 O2 Nd1 139.78(19) . . ?
O1 C2 C1 113.1(3) . . ?
O1 C2 C3 129.5(3) . . ?
C3 C2 C1 117.4(3) . . ?
C16 O3 Nd1 131.1(2) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
O2 C4 C3 121.6(3) . . ?
O2 C4 C5 117.4(3) . . ?
C3 C4 C5 121.0(3) . . ?
C18 O4 Nd1 136.68(19) . . ?
C32 O6 Nd1 136.9(2) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C30 O5 Nd1 129.6(11) . . ?
C30A O5 Nd1 129.9(2) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C14 119.3(3) . . ?
C14 C5 C4 122.6(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C6 C7 C8 122.2(3) . . ?
C12 C7 C6 118.5(3) . . ?
C12 C7 C8 119.3(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 118.4(3) . . ?
C13 C12 C7 118.9(3) . . ?
C13 C12 C11 122.7(3) . . ?
C5 C14 H14 120.0 . . ?
C13 C14 C5 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.2 . . ?
O3 C16 C15 112.1(3) . . ?
O3 C16 C17 129.5(3) . . ?
C17 C16 C15 118.3(3) . . ?
F4 C15 C16 110.4(3) . . ?
F6 C15 F4 107.3(3) . . ?
F6 C15 F5 107.9(3) . . ?
F6 C15 C16 110.7(3) . . ?
F5 C15 F4 106.6(3) . . ?
F5 C15 C16 113.7(3) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C28 118.7(3) . . ?
C28 C19 C18 122.6(3) . . ?
O4 C18 C17 123.2(3) . . ?
O4 C18 C19 117.2(3) . . ?
C17 C18 C19 119.6(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C26 118.9(3) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 C26 119.1(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 C27 123.1(3) . . ?
C27 C26 C21 118.1(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 118.9 . . ?
C19 C28 H28 119.7 . . ?
C27 C28 C19 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
F9 C29 F8 105.1(16) . . ?
F9 C29 F7 102.9(19) . . ?
F9 C29 C30 111(2) . . ?
F8 C29 F7 110.1(18) . . ?
F8 C29 C30 114(2) . . ?
F7 C29 C30 112.4(17) . . ?
O5 C30 C29 117.5(15) . . ?
O5 C30 C31 129(2) . . ?
C31 C30 C29 112.4(18) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 120(2) . . ?
C32 C31 H31 120.1 . . ?
O6 C32 C31 121.3(15) . . ?
O6 C32 C33 116.9(3) . . ?
O6 C32 C31A 122.0(3) . . ?
C31 C32 C33 121.4(13) . . ?
C31A C32 C33 121.1(3) . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C42 118.7(3) . . ?
C42 C33 C32 123.5(3) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C40 118.6(3) . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 C40 119.0(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 119.0(3) . . ?
C35 C40 C41 119.1(3) . . ?
C41 C40 C39 121.9(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C33 C42 H42 119.5 . . ?
C41 C42 C33 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
N1 C43 H43 118.7 . . ?
N1 C43 C44 122.6(4) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
N2 C48 C47 118.3(3) . . ?
N2 C48 C49 121.8(3) . . ?
C49 C48 C47 119.9(3) . . ?
N1 C47 C48 117.9(3) . . ?
N1 C47 C46 122.5(3) . . ?
C46 C47 C48 119.5(3) . . ?
C45 C46 C47 117.6(4) . . ?
C45 C46 C53 123.2(4) . . ?
C47 C46 C53 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C51 C50 C49 119.1(3) . . ?
C49 C50 H50 120.4 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
N2 C52 C51 122.8(3) . . ?
N2 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C46 C53 H53 119.3 . . ?
C54 C53 C46 121.4(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C49 121.4(4) . . ?
C49 C54 H54 119.3 . . ?
C48 C49 C54 118.5(4) . . ?
C50 C49 C48 118.2(3) . . ?
C50 C49 C54 123.2(3) . . ?
F9A C29A F8A 107.2(4) . . ?
F9A C29A F7A 105.8(4) . . ?
F9A C29A C30A 111.8(4) . . ?
F8A C29A F7A 107.9(4) . . ?
F8A C29A C30A 113.9(3) . . ?
F7A C29A C30A 109.8(4) . . ?
O5 C30A C29A 112.0(3) . . ?
O5 C30A C31A 129.4(4) . . ?
C31A C30A C29A 118.6(3) . . ?
C32 C31A H31A 118.6 . . ?
C30A C31A C32 122.9(4) . . ?
C30A C31A H31A 118.6 . . ?

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
Nd1 N1 C43 C44 -177.4(2) . . . . ?
Nd1 N1 C47 C48 -5.9(3) . . . . ?
Nd1 N1 C47 C46 176.9(2) . . . . ?
Nd1 O1 C2 C1 -169.7(2) . . . . ?
Nd1 O1 C2 C3 10.5(5) . . . . ?
Nd1 N2 C48 C47 0.1(3) . . . . ?
Nd1 N2 C48 C49 179.3(2) . . . . ?
Nd1 N2 C52 C51 -177.8(2) . . . . ?
Nd1 O2 C4 C3 -26.3(5) . . . . ?
Nd1 O2 C4 C5 153.2(2) . . . . ?
Nd1 O3 C16 C15 -159.6(2) . . . . ?
Nd1 O3 C16 C17 23.1(5) . . . . ?
Nd1 O4 C18 C17 -10.1(5) . . . . ?
Nd1 O4 C18 C19 172.41(19) . . . . ?
Nd1 O6 C32 C31 15(4) . . . . ?
Nd1 O6 C32 C33 -158.2(2) . . . . ?
Nd1 O6 C32 C31A 23.5(7) . . . . ?
Nd1 O5 C30 C29 170.2(19) . . . . ?
Nd1 O5 C30 C31 0(9) . . . . ?
Nd1 O5 C30A C29A 157.2(3) . . . . ?
Nd1 O5 C30A C31A -23.5(11) . . . . ?
N1 C43 C44 C45 0.4(5) . . . . ?
N1 C47 C46 C45 0.8(5) . . . . ?
N1 C47 C46 C53 177.6(3) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
F1 C1 C2 O1 51.1(4) . . . . ?
F1 C1 C2 C3 -129.0(3) . . . . ?
O1 C2 C3 C4 1.8(6) . . . . ?
F2 C1 C2 O1 172.4(3) . . . . ?
F2 C1 C2 C3 -7.8(5) . . . . ?
N2 C48 C47 N1 3.8(4) . . . . ?
N2 C48 C47 C46 -178.9(3) . . . . ?
N2 C48 C49 C50 -2.1(4) . . . . ?
N2 C48 C49 C54 177.8(3) . . . . ?
O2 C4 C5 C6 3.5(4) . . . . ?
O2 C4 C5 C14 -173.6(3) . . . . ?
C2 C3 C4 O2 4.2(5) . . . . ?
C2 C3 C4 C5 -175.3(3) . . . . ?
O3 C16 C15 F4 -53.6(4) . . . . ?
O3 C16 C15 F6 65.0(4) . . . . ?
O3 C16 C15 F5 -173.3(3) . . . . ?
O3 C16 C17 C18 3.7(5) . . . . ?
C3 C4 C5 C6 -177.0(3) . . . . ?
C3 C4 C5 C14 5.9(4) . . . . ?
F3 C1 C2 O1 -66.3(4) . . . . ?
F3 C1 C2 C3 113.5(4) . . . . ?
C4 C5 C14 C13 176.5(3) . . . . ?
O6 C32 C33 C34 10.7(4) . . . . ?
O6 C32 C33 C42 -173.5(3) . . . . ?
O6 C32 C31A C30A 1.0(11) . . . . ?
C6 C5 C14 C13 -0.5(4) . . . . ?
C6 C7 C12 C11 178.4(3) . . . . ?
C6 C7 C12 C13 -2.1(4) . . . . ?
O5 C30 C31 C32 -32(11) . . . . ?
O5 C30A C31A C32 0.5(14) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
C5 C6 C7 C12 1.4(5) . . . . ?
C5 C14 C13 C12 -0.2(4) . . . . ?
F9 C29 C30 O5 -114(4) . . . . ?
F9 C29 C30 C31 58(6) . . . . ?
C9 C8 C7 C6 -178.8(3) . . . . ?
C9 C8 C7 C12 0.2(5) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
F8 C29 C30 O5 127(4) . . . . ?
F8 C29 C30 C31 -61(6) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C8 C7 C12 C13 178.8(3) . . . . ?
F7 C29 C30 O5 1(5) . . . . ?
F7 C29 C30 C31 172(5) . . . . ?
C7 C6 C5 C4 -177.3(3) . . . . ?
C7 C6 C5 C14 -0.2(4) . . . . ?
C7 C12 C13 C14 1.5(4) . . . . ?
C10 C9 C8 C7 1.1(5) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C14 -179.0(3) . . . . ?
C16 C17 C18 O4 -10.6(5) . . . . ?
C16 C17 C18 C19 166.8(3) . . . . ?
C15 C16 C17 C18 -173.4(3) . . . . ?
C17 C16 C15 F4 124.0(3) . . . . ?
C17 C16 C15 F6 -117.4(3) . . . . ?
C17 C16 C15 F5 4.3(4) . . . . ?
C19 C20 C21 C22 178.5(3) . . . . ?
C19 C20 C21 C26 0.4(5) . . . . ?
C18 C19 C20 C21 -177.6(3) . . . . ?
C18 C19 C28 C27 177.7(3) . . . . ?
C20 C19 C18 O4 21.5(4) . . . . ?
C20 C19 C18 C17 -156.0(3) . . . . ?
C20 C19 C28 C27 0.5(5) . . . . ?
C20 C21 C22 C23 -177.8(3) . . . . ?
C20 C21 C26 C25 178.0(3) . . . . ?
C20 C21 C26 C27 -0.4(5) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C26 C27 C28 0.6(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C22 C21 C26 C27 -178.7(3) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C25 C26 C27 C28 -177.8(4) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C26 C27 C28 C19 -0.6(5) . . . . ?
C28 C19 C18 O4 -155.6(3) . . . . ?
C28 C19 C18 C17 26.9(4) . . . . ?
C28 C19 C20 C21 -0.4(5) . . . . ?
C29 C30 C31 C32 158(6) . . . . ?
C30 C31 C32 O6 24(9) . . . . ?
C30 C31 C32 C33 -163(5) . . . . ?
C31 C32 C33 C34 -162(4) . . . . ?
C31 C32 C33 C42 14(4) . . . . ?
C32 C33 C34 C35 174.9(3) . . . . ?
C32 C33 C42 C41 -175.1(3) . . . . ?
C33 C32 C31A C30A -177.3(6) . . . . ?
C33 C34 C35 C36 -177.0(3) . . . . ?
C33 C34 C35 C40 0.4(5) . . . . ?
C34 C33 C42 C41 0.7(5) . . . . ?
C34 C35 C36 C37 177.3(4) . . . . ?
C34 C35 C40 C39 -177.4(3) . . . . ?
C34 C35 C40 C41 0.6(5) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C35 C40 C41 C42 -1.1(5) . . . . ?
C36 C35 C40 C39 0.2(5) . . . . ?
C36 C35 C40 C41 178.2(3) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C38 C39 C40 C35 0.1(5) . . . . ?
C38 C39 C40 C41 -177.9(4) . . . . ?
C39 C40 C41 C42 176.9(3) . . . . ?
C40 C35 C36 C37 -0.1(6) . . . . ?
C40 C41 C42 C33 0.4(5) . . . . ?
C42 C33 C34 C35 -1.1(5) . . . . ?
C43 N1 C47 C48 175.2(3) . . . . ?
C43 N1 C47 C46 -2.1(4) . . . . ?
C43 C44 C45 C46 -1.7(5) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C44 C45 C46 C53 -175.6(3) . . . . ?
C45 C46 C53 C54 175.1(4) . . . . ?
C48 N2 C52 C51 -1.6(4) . . . . ?
C48 C47 C46 C45 -176.5(3) . . . . ?
C48 C47 C46 C53 0.4(4) . . . . ?
C47 N1 C43 C44 1.5(5) . . . . ?
C47 C48 C49 C50 177.1(3) . . . . ?
C47 C48 C49 C54 -3.0(4) . . . . ?
C47 C46 C53 C54 -1.5(5) . . . . ?
C46 C53 C54 C49 0.4(6) . . . . ?
C50 C51 C52 N2 -0.9(5) . . . . ?
C51 C50 C49 C48 -0.4(5) . . . . ?
C51 C50 C49 C54 179.7(3) . . . . ?
C52 N2 C48 C47 -176.2(3) . . . . ?
C52 N2 C48 C49 3.1(4) . . . . ?
C53 C54 C49 C48 1.9(5) . . . . ?
C53 C54 C49 C50 -178.2(3) . . . . ?
C49 C48 C47 N1 -175.5(3) . . . . ?
C49 C48 C47 C46 1.9(4) . . . . ?
C49 C50 C51 C52 1.9(5) . . . . ?
F9A C29A C30A O5 -69.5(7) . . . . ?
F9A C29A C30A C31A 111.1(7) . . . . ?
F8A C29A C30A O5 168.7(5) . . . . ?
F8A C29A C30A C31A -10.7(10) . . . . ?
F7A C29A C30A O5 47.6(7) . . . . ?
F7A C29A C30A C31A -131.8(7) . . . . ?
C29A C30A C31A C32 179.8(7) . . . . ?
C31A C32 C33 C34 -170.9(5) . . . . ?
C31A C32 C33 C42 4.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 30 electrons were 
found in a volume of 212Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[C2H6O] per Formula Unit 
which account for 26 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.264 0.064 0.345 105.9 14.9 '0.5 ethanol'
2 0.264 -0.064 0.655 105.9 14.7 '0.5 ethanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_rf2112
_database_code_depnum_ccdc_archive 'CCDC 2075741'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Nd(ntfa)3(phen)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 F9 N2 Nd O6'
_chemical_formula_sum            'C54 H32 F9 N2 Nd O6'
_chemical_formula_weight         1120.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0334(6)
_cell_length_b                   12.1038(4)
_cell_length_c                   23.9698(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.218(2)
_cell_angle_gamma                90
_cell_volume                     4546.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            146095
_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         28.000
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7848
_reflns_number_total             10973
_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    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10973
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.058
_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)+(0.0116P)²+10.1629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C32B-C33 \\sim C32B-C33A
 with sigma of 0.02
 C33-C42 \\sim C33A-C42A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C35-C40 \\sim C35A-C40A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C32B-C34 \\sim C32B-C34A
 with sigma of 0.04
 C32B-C42 \\sim C32B-C42A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C33-C41 \\sim C33A-C41A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C34-C40 \\sim C34A-C40A
 with sigma of 0.04
 C34-C42 \\sim C34A-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(F2) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C32A)=Sof(C31A)=Sof(H31A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C31B(H31B), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A),
 C42A(H42A), C34A(H34A), C31A(H31A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.41921(2) 0.31922(2) 0.65867(2) 0.01922(6) Uani 1 1 d . . . . .
C1 C 0.5997(3) 0.0621(3) 0.59924(16) 0.0346(10) Uani 1 1 d . . . . .
F1 F 0.65622(15) 0.1402(2) 0.59347(11) 0.0513(7) Uani 1 1 d . . . . .
N1 N 0.50409(18) 0.4502(2) 0.60419(12) 0.0213(6) Uani 1 1 d . . . . .
O1 O 0.49371(14) 0.1831(2) 0.61471(9) 0.0223(5) Uani 1 1 d . . . . .
F2 F 0.64413(18) -0.0277(2) 0.61834(10) 0.0643(9) Uani 1 1 d . U . . .
N2 N 0.35627(17) 0.5187(2) 0.63168(12) 0.0195(6) Uani 1 1 d . . . . .
O2 O 0.43621(14) 0.15391(19) 0.71605(10) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.5401(2) 0.1029(3) 0.63666(15) 0.0238(8) Uani 1 1 d . . . . .
O3 O 0.56611(14) 0.3289(2) 0.70990(10) 0.0267(6) Uani 1 1 d . . . . .
F3 F 0.55719(16) 0.0394(2) 0.54644(9) 0.0469(6) Uani 1 1 d . . . . .
C3 C 0.5453(2) 0.0518(3) 0.68848(15) 0.0270(8) Uani 1 1 d . . . . .
H3 H 0.584444 -0.007546 0.698348 0.032 Uiso 1 1 calc R U . . .
F4 F 0.73676(17) 0.3698(3) 0.75453(15) 0.0895(12) Uani 1 1 d . U . . .
O4 O 0.42570(15) 0.39418(19) 0.75117(10) 0.0254(6) Uani 1 1 d . . . . .
C4 C 0.4952(2) 0.0832(3) 0.72788(14) 0.0200(7) Uani 1 1 d . . . . .
O5 O 0.31634(14) 0.30415(18) 0.56808(9) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.5108(2) 0.0330(3) 0.78615(14) 0.0185(7) Uani 1 1 d . . . . .
F5 F 0.72836(15) 0.2883(3) 0.82946(11) 0.0717(10) Uani 1 1 d . U . . .
O6 O 0.27956(16) 0.2909(2) 0.67673(10) 0.0283(6) Uani 1 1 d . . . . .
C6 C 0.5785(2) -0.0347(3) 0.80645(14) 0.0208(8) Uani 1 1 d . . . . .
H6 H 0.617510 -0.051427 0.782808 0.025 Uiso 1 1 calc R U . . .
F6 F 0.70700(18) 0.2004(3) 0.75115(15) 0.0930(12) Uani 1 1 d . U . . .
F9 F 0.23709(15) 0.25406(19) 0.45903(9) 0.0415(6) Uani 1 1 d . . . . .
C9 C 0.6705(2) -0.1975(3) 0.93628(16) 0.0327(9) Uani 1 1 d . . . . .
H9 H 0.716972 -0.245699 0.950291 0.039 Uiso 1 1 calc R U . . .
F8 F 0.21123(14) 0.42201(17) 0.47767(9) 0.0371(6) Uani 1 1 d . . . . .
C8 C 0.6613(2) -0.1526(3) 0.88295(16) 0.0282(9) Uani 1 1 d . . . . .
H8 H 0.701196 -0.169602 0.860021 0.034 Uiso 1 1 calc R U . . .
F7 F 0.11498(14) 0.2983(2) 0.47631(10) 0.0486(7) Uani 1 1 d . . . . .
C7 C 0.5919(2) -0.0805(3) 0.86200(14) 0.0203(8) Uani 1 1 d . . . . .
C10 C 0.6121(2) -0.1732(3) 0.97033(15) 0.0309(9) Uani 1 1 d . . . . .
H10 H 0.619365 -0.205422 1.007185 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5453(2) -0.1044(3) 0.95167(15) 0.0275(9) Uani 1 1 d . . . . .
H11 H 0.506258 -0.088954 0.975437 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5335(2) -0.0552(3) 0.89676(14) 0.0223(8) Uani 1 1 d . . . . .
C13 C 0.4645(2) 0.0166(3) 0.87520(15) 0.0251(8) Uani 1 1 d . . . . .
H13 H 0.425460 0.035491 0.898466 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4535(2) 0.0590(3) 0.82160(14) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.406581 0.106711 0.807794 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5978(2) 0.3240(3) 0.76236(15) 0.0260(8) Uani 1 1 d . . . . .
C15 C 0.6929(3) 0.2966(4) 0.77580(18) 0.0433(12) Uani 1 1 d . . . . .
C17 C 0.5591(2) 0.3402(3) 0.80735(15) 0.0282(9) Uani 1 1 d . . . . .
H17 H 0.590373 0.325507 0.844906 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4364(2) 0.4035(3) 0.85047(14) 0.0218(8) Uani 1 1 d . . . . .
C18 C 0.4742(2) 0.3780(3) 0.79983(15) 0.0229(8) Uani 1 1 d . . . . .
C20 C 0.3563(2) 0.4476(3) 0.84145(15) 0.0226(8) Uani 1 1 d . . . . .
H20 H 0.326446 0.461535 0.803450 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3164(2) 0.4730(3) 0.88735(16) 0.0253(8) Uani 1 1 d . . . . .
C22 C 0.2332(2) 0.5153(3) 0.87853(18) 0.0313(9) Uani 1 1 d . . . . .
H22 H 0.202500 0.530388 0.840868 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1960(2) 0.5349(3) 0.92413(17) 0.0298(9) Uani 1 1 d . . . . .
H23 H 0.138972 0.561515 0.917633 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2408(3) 0.5162(3) 0.98006(18) 0.0348(10) Uani 1 1 d . . . . .
H24 H 0.214389 0.531303 1.011160 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3225(3) 0.4763(3) 0.99030(17) 0.0324(9) Uani 1 1 d . . . . .
H25 H 0.352933 0.464696 1.028378 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3616(2) 0.4524(3) 0.94367(15) 0.0250(8) Uani 1 1 d . . . . .
C27 C 0.4447(2) 0.4075(3) 0.95200(16) 0.0304(9) Uani 1 1 d . . . . .
H27 H 0.475818 0.394066 0.989727 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4809(2) 0.3830(3) 0.90694(15) 0.0275(8) Uani 1 1 d . . . . .
H28 H 0.536579 0.351979 0.913576 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1989(2) 0.3171(3) 0.49205(16) 0.0308(8) Uani 1 1 d . . . . .
C30 C 0.2357(2) 0.2986(3) 0.55510(15) 0.0208(8) Uani 1 1 d . . . . .
C31B C 0.186(3) 0.280(4) 0.5799(18) 0.019(10) Uiso 0.190(5) 1 d . . P A 2
H31B H 0.130135 0.273236 0.557634 0.023 Uiso 0.190(5) 1 calc R U P A 2
C32B C 0.1929(17) 0.267(2) 0.6346(12) 0.006(6) Uiso 0.190(5) 1 d . . P A 2
C33 C 0.1416(3) 0.2641(4) 0.6890(2) 0.0219(11) Uani 0.810(5) 1 d D . P A 1
C34 C 0.0680(3) 0.2063(4) 0.6708(2) 0.0237(11) Uani 0.810(5) 1 d D . P A 1
H34 H 0.055400 0.176156 0.633321 0.028 Uiso 0.810(5) 1 calc R U P A 1
C35 C 0.0091(4) 0.1905(5) 0.7078(2) 0.0260(13) Uani 0.810(5) 1 d D . P A 1
C36 C -0.0652(3) 0.1275(4) 0.6912(2) 0.0324(13) Uani 0.810(5) 1 d D . P A 1
H36 H -0.078257 0.094863 0.654335 0.039 Uiso 0.810(5) 1 calc R U P A 1
C37 C -0.1191(3) 0.1129(4) 0.7278(2) 0.0400(14) Uani 0.810(5) 1 d D . P A 1
H37 H -0.169464 0.070002 0.716334 0.048 Uiso 0.810(5) 1 calc R U P A 1
C38 C -0.1001(3) 0.1615(5) 0.7827(3) 0.0380(14) Uani 0.810(5) 1 d D . P A 1
H38 H -0.137651 0.149860 0.807906 0.046 Uiso 0.810(5) 1 calc R U P A 1
C39 C -0.0293(3) 0.2244(4) 0.8001(2) 0.0340(13) Uani 0.810(5) 1 d D . P A 1
H39 H -0.018297 0.258428 0.836636 0.041 Uiso 0.810(5) 1 calc R U P A 1
C40 C 0.0285(3) 0.2386(4) 0.7628(2) 0.0279(12) Uani 0.810(5) 1 d D . P A 1
C41 C 0.1035(3) 0.3004(4) 0.7793(2) 0.0310(12) Uani 0.810(5) 1 d D . P A 1
H41 H 0.115320 0.335691 0.815564 0.037 Uiso 0.810(5) 1 calc R U P A 1
C42 C 0.1598(3) 0.3108(4) 0.7444(2) 0.0275(11) Uani 0.810(5) 1 d D . P A 1
H42 H 0.211760 0.349754 0.757271 0.033 Uiso 0.810(5) 1 calc R U P A 1
C43 C 0.4720(2) 0.5491(3) 0.58360(14) 0.0221(8) Uani 1 1 d . . . . .
C44 C 0.5132(2) 0.6193(3) 0.55156(16) 0.0271(8) Uani 1 1 d . . . . .
C45 C 0.5926(2) 0.5853(3) 0.54207(17) 0.0326(9) Uani 1 1 d . . . . .
H45 H 0.622604 0.630489 0.520541 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6267(2) 0.4867(3) 0.56394(16) 0.0313(9) Uani 1 1 d . . . . .
H46 H 0.680948 0.463198 0.558475 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5798(2) 0.4212(3) 0.59459(16) 0.0290(9) Uani 1 1 d . . . . .
H47 H 0.603327 0.352420 0.609258 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4750(3) 0.7215(3) 0.52999(17) 0.0337(10) Uani 1 1 d . . . . .
H48 H 0.503085 0.767990 0.507878 0.040 Uiso 1 1 calc R U . . .
C49 C 0.3995(3) 0.7522(3) 0.54075(16) 0.0307(9) Uani 1 1 d . . . . .
H49 H 0.374377 0.819748 0.525474 0.037 Uiso 1 1 calc R U . . .
C50 C 0.3561(2) 0.6853(3) 0.57471(14) 0.0229(7) Uani 1 1 d . . . . .
C51 C 0.3924(2) 0.5842(3) 0.59678(14) 0.0203(7) Uani 1 1 d . . . . .
C52 C 0.2799(2) 0.7169(3) 0.58996(15) 0.0246(8) Uani 1 1 d . . . . .
H52 H 0.252736 0.783876 0.575477 0.030 Uiso 1 1 calc R U . . .
C53 C 0.2445(2) 0.6529(3) 0.62522(16) 0.0251(8) Uani 1 1 d . . . . .
H53 H 0.193089 0.674591 0.635828 0.030 Uiso 1 1 calc R U . . .
C54 C 0.2853(2) 0.5541(3) 0.64567(15) 0.0240(8) Uani 1 1 d . . . . .
H54 H 0.260746 0.510302 0.670885 0.029 Uiso 1 1 calc R U . . .
C35A C 0.0567(11) 0.2521(15) 0.7493(7) 0.014(5) Uiso 0.190(5) 1 d D . P A 2
C36A C 0.0550(11) 0.2945(15) 0.8031(7) 0.027(5) Uiso 0.190(5) 1 d D . P A 2
H36A H 0.101703 0.337712 0.822378 0.032 Uiso 0.190(5) 1 calc R U P A 2
C37A C -0.0119(12) 0.2758(18) 0.8288(9) 0.036(6) Uiso 0.190(5) 1 d D . P A 2
H37A H -0.013553 0.307004 0.864950 0.044 Uiso 0.190(5) 1 calc R U P A 2
C38A C -0.0783(15) 0.208(2) 0.7995(9) 0.034(7) Uiso 0.190(5) 1 d D . P A 2
H38A H -0.124805 0.194071 0.817258 0.041 Uiso 0.190(5) 1 calc R U P A 2
C39A C -0.0804(12) 0.1627(18) 0.7476(8) 0.034(6) Uiso 0.190(5) 1 d D . P A 2
H39A H -0.127121 0.117734 0.729848 0.041 Uiso 0.190(5) 1 calc R U P A 2
C40A C -0.0107(14) 0.183(3) 0.7198(9) 0.029(9) Uiso 0.190(5) 1 d D . P A 2
C41A C -0.0126(10) 0.1489(14) 0.6638(7) 0.021(5) Uiso 0.190(5) 1 d D . P A 2
H41A H -0.059351 0.106147 0.644024 0.026 Uiso 0.190(5) 1 calc R U P A 2
C42A C 0.0514(9) 0.1760(14) 0.6373(7) 0.013(4) Uiso 0.190(5) 1 d D . P A 2
H42A H 0.047852 0.155628 0.598641 0.016 Uiso 0.190(5) 1 calc R U P A 2
C33A C 0.1242(11) 0.2351(15) 0.6676(7) 0.010(5) Uiso 0.190(5) 1 d D . P A 2
C34A C 0.1270(11) 0.2726(15) 0.7212(8) 0.015(4) Uiso 0.190(5) 1 d D . P A 2
H34A H 0.175494 0.312701 0.740568 0.019 Uiso 0.190(5) 1 calc R U P A 2
C32A C 0.2063(4) 0.2785(5) 0.6531(3) 0.0183(14) Uani 0.810(5) 1 d . . P A 1
C31A C 0.1770(6) 0.2828(7) 0.5920(4) 0.0212(18) Uani 0.810(5) 1 d . . P A 1
H31A H 0.117816 0.275028 0.575953 0.025 Uiso 0.810(5) 1 calc R U P A 1


_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 N1 2.612(3) . y
Nd1 O1 2.405(2) . y
Nd1 N2 2.644(3) . y
Nd1 O2 2.411(2) . y
Nd1 O3 2.418(2) . y
Nd1 O4 2.378(2) . y
Nd1 O5 2.440(2) . y
Nd1 O6 2.394(2) . y
C1 F1 1.337(5) . ?
C1 F2 1.327(4) . ?
C1 C2 1.525(5) . ?
C1 F3 1.333(4) . ?
N1 C43 1.354(4) . ?
N1 C47 1.329(4) . ?
O1 C2 1.268(4) . ?
N2 C51 1.367(4) . ?
N2 C54 1.324(4) . ?
O2 C4 1.262(4) . ?
C2 C3 1.374(5) . ?
O3 C16 1.254(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(5) . ?
F4 C15 1.300(5) . ?
O4 C18 1.273(4) . ?
C4 C5 1.495(4) . ?
O5 C30 1.266(4) . ?
C5 C6 1.365(5) . ?
C5 C14 1.414(5) . ?
F5 C15 1.296(5) . ?
O6 C32B 1.56(3) . ?
O6 C32A 1.200(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.416(5) . ?
F6 C15 1.347(5) . ?
F9 C29 1.337(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(5) . ?
C9 C10 1.397(5) . ?
F8 C29 1.341(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.419(5) . ?
F7 C29 1.338(4) . ?
C7 C12 1.413(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.356(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(5) . ?
C12 C13 1.416(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(5) . ?
C14 H14 0.9500 . ?
C16 C15 1.526(5) . ?
C16 C17 1.368(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(5) . ?
C19 C18 1.499(5) . ?
C19 C20 1.365(5) . ?
C19 C28 1.412(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(5) . ?
C21 C22 1.402(5) . ?
C21 C26 1.413(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.423(5) . ?
C26 C27 1.412(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(5) . ?
C30 C31B 1.11(4) . ?
C30 C31A 1.435(9) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.30(4) . ?
C32B C33A 1.53(3) . ?
C33 C34 1.362(6) . ?
C33 C42 1.416(7) . ?
C33 C32A 1.490(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.440(8) . ?
C35 C36 1.400(7) . ?
C35 C40 1.414(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.414(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.357(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.427(7) . ?
C40 C41 1.401(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.361(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(5) . ?
C43 C51 1.442(5) . ?
C44 C45 1.401(5) . ?
C44 C48 1.427(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.342(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.429(5) . ?
C50 C51 1.409(5) . ?
C50 C52 1.401(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(5) . ?
C54 H54 0.9500 . ?
C35A C36A 1.393(16) . ?
C35A C40A 1.427(16) . ?
C35A C34A 1.453(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.365(17) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.405(17) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.357(17) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.439(17) . ?
C40A C41A 1.401(16) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.355(15) . ?
C42A H42A 0.9500 . ?
C42A C33A 1.429(16) . ?
C33A C34A 1.354(15) . ?
C34A H34A 0.9500 . ?
C32A C31A 1.442(10) . ?
C31A H31A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Nd1 N2 62.33(8) . . y
O1 Nd1 N1 80.62(8) . . y
O1 Nd1 N2 135.85(8) . . y
O1 Nd1 O2 71.02(8) . . y
O1 Nd1 O3 74.63(8) . . y
O1 Nd1 O5 82.17(7) . . y
O2 Nd1 N1 141.36(8) . . y
O2 Nd1 N2 152.73(8) . . y
O2 Nd1 O3 76.71(8) . . y
O2 Nd1 O5 114.79(8) . . y
O3 Nd1 N1 70.72(8) . . y
O3 Nd1 N2 111.12(8) . . y
O3 Nd1 O5 149.11(7) . . y
O4 Nd1 N1 108.06(9) . . y
O4 Nd1 O1 137.93(8) . . y
O4 Nd1 N2 79.56(8) . . y
O4 Nd1 O2 78.89(8) . . y
O4 Nd1 O3 70.25(8) . . y
O4 Nd1 O5 138.28(8) . . y
O4 Nd1 O6 75.16(9) . . y
O5 Nd1 N1 85.76(8) . . y
O5 Nd1 N2 72.50(8) . . y
O6 Nd1 N1 141.59(8) . . y
O6 Nd1 O1 123.48(8) . . y
O6 Nd1 N2 81.47(8) . . y
O6 Nd1 O2 77.00(8) . . y
O6 Nd1 O3 139.74(8) . . y
O6 Nd1 O5 70.62(8) . . y
F1 C1 C2 110.8(3) . . ?
F2 C1 F1 106.8(3) . . ?
F2 C1 C2 114.8(3) . . ?
F2 C1 F3 106.8(3) . . ?
F3 C1 F1 105.6(3) . . ?
F3 C1 C2 111.5(3) . . ?
C43 N1 Nd1 121.4(2) . . ?
C47 N1 Nd1 121.2(2) . . ?
C47 N1 C43 117.5(3) . . ?
C2 O1 Nd1 130.2(2) . . ?
C51 N2 Nd1 119.3(2) . . ?
C54 N2 Nd1 122.5(2) . . ?
C54 N2 C51 117.7(3) . . ?
C4 O2 Nd1 132.8(2) . . ?
O1 C2 C1 112.9(3) . . ?
O1 C2 C3 129.6(3) . . ?
C3 C2 C1 117.4(3) . . ?
C16 O3 Nd1 130.7(2) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C18 O4 Nd1 133.9(2) . . ?
O2 C4 C3 122.4(3) . . ?
O2 C4 C5 117.1(3) . . ?
C3 C4 C5 120.5(3) . . ?
C30 O5 Nd1 133.3(2) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 C14 119.3(3) . . ?
C14 C5 C4 118.0(3) . . ?
C32B O6 Nd1 130.4(10) . . ?
C32A O6 Nd1 142.4(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C6 C7 C8 121.7(3) . . ?
C12 C7 C6 118.8(3) . . ?
C12 C7 C8 119.5(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.7(3) . . ?
C7 C12 C13 118.8(3) . . ?
C13 C12 C11 122.4(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C5 C14 H14 119.6 . . ?
C13 C14 C5 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
O3 C16 C15 113.4(3) . . ?
O3 C16 C17 128.9(3) . . ?
C17 C16 C15 117.7(3) . . ?
F4 C15 F6 105.2(4) . . ?
F4 C15 C16 111.6(4) . . ?
F5 C15 F4 106.4(4) . . ?
F5 C15 F6 106.8(4) . . ?
F5 C15 C16 115.8(3) . . ?
F6 C15 C16 110.4(3) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C28 119.2(3) . . ?
C28 C19 C18 122.1(3) . . ?
O4 C18 C17 123.5(3) . . ?
O4 C18 C19 115.9(3) . . ?
C17 C18 C19 120.5(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 122.2(4) . . ?
C22 C21 C26 119.2(3) . . ?
C26 C21 C20 118.6(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.5(3) . . ?
C27 C26 C21 118.7(3) . . ?
C27 C26 C25 121.8(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C19 C28 H28 119.8 . . ?
C27 C28 C19 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
F9 C29 F8 106.1(3) . . ?
F9 C29 F7 107.1(3) . . ?
F9 C29 C30 112.0(3) . . ?
F8 C29 C30 110.4(3) . . ?
F7 C29 F8 106.4(3) . . ?
F7 C29 C30 114.3(3) . . ?
O5 C30 C29 113.5(3) . . ?
O5 C30 C31A 128.7(4) . . ?
C31B C30 O5 133(3) . . ?
C31B C30 C29 113(3) . . ?
C31A C30 C29 117.8(5) . . ?
C30 C31B H31B 114.7 . . ?
C30 C31B C32B 131(4) . . ?
C32B C31B H31B 114.7 . . ?
C31B C32B O6 120(3) . . ?
C31B C32B C33A 130(3) . . ?
C33A C32B O6 110.6(18) . . ?
C34 C33 C42 119.8(4) . . ?
C34 C33 C32A 122.5(5) . . ?
C42 C33 C32A 117.6(4) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 121.7(5) . . ?
C36 C35 C40 119.7(6) . . ?
C40 C35 C34 118.5(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.1(5) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 119.4(5) . . ?
C41 C40 C35 119.3(5) . . ?
C41 C40 C39 121.3(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C33 C42 H42 119.7 . . ?
C41 C42 C33 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
N1 C43 C44 123.3(3) . . ?
N1 C43 C51 117.8(3) . . ?
C44 C43 C51 118.9(3) . . ?
C43 C44 C48 120.5(3) . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C48 122.1(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.5(3) . . ?
C47 C46 H46 120.7 . . ?
N1 C47 C46 123.5(3) . . ?
N1 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C44 C48 H48 119.8 . . ?
C49 C48 C44 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.3(3) . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 119.6(3) . . ?
C52 C50 C49 123.4(3) . . ?
C52 C50 C51 117.0(3) . . ?
N2 C51 C43 118.2(3) . . ?
N2 C51 C50 122.6(3) . . ?
C50 C51 C43 119.2(3) . . ?
C50 C52 H52 119.7 . . ?
C53 C52 C50 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.7(3) . . ?
C54 C53 H53 120.6 . . ?
N2 C54 C53 123.4(3) . . ?
N2 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C36A C35A C40A 120.8(13) . . ?
C36A C35A C34A 122.4(15) . . ?
C40A C35A C34A 116.7(13) . . ?
C35A C36A H36A 119.0 . . ?
C37A C36A C35A 121.9(16) . . ?
C37A C36A H36A 119.0 . . ?
C36A C37A H37A 121.5 . . ?
C36A C37A C38A 117.0(17) . . ?
C38A C37A H37A 121.5 . . ?
C37A C38A H38A 117.8 . . ?
C39A C38A C37A 124.4(19) . . ?
C39A C38A H38A 117.8 . . ?
C38A C39A H39A 120.6 . . ?
C38A C39A C40A 118.8(17) . . ?
C40A C39A H39A 120.6 . . ?
C35A C40A C39A 116.9(14) . . ?
C41A C40A C35A 120.7(14) . . ?
C41A C40A C39A 122.0(15) . . ?
C40A C41A H41A 119.7 . . ?
C42A C41A C40A 120.7(15) . . ?
C42A C41A H41A 119.7 . . ?
C41A C42A H42A 119.9 . . ?
C41A C42A C33A 120.2(15) . . ?
C33A C42A H42A 119.9 . . ?
C42A C33A C32B 117.6(15) . . ?
C34A C33A C32B 121.5(15) . . ?
C34A C33A C42A 120.5(15) . . ?
C35A C34A H34A 119.7 . . ?
C33A C34A C35A 120.7(15) . . ?
C33A C34A H34A 119.7 . . ?
O6 C32A C33 118.3(5) . . ?
O6 C32A C31A 123.4(6) . . ?
C31A C32A C33 118.2(6) . . ?
C30 C31A C32A 121.1(7) . . ?
C30 C31A H31A 119.5 . . ?
C32A C31A H31A 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 N1 C43 C44 -176.5(3) . . . . ?
Nd1 N1 C43 C51 5.1(4) . . . . ?
Nd1 N1 C47 C46 177.8(3) . . . . ?
Nd1 O1 C2 C1 -159.6(2) . . . . ?
Nd1 O1 C2 C3 18.4(6) . . . . ?
Nd1 N2 C51 C43 -10.0(4) . . . . ?
Nd1 N2 C51 C50 171.8(2) . . . . ?
Nd1 N2 C54 C53 -170.9(3) . . . . ?
Nd1 O2 C4 C3 -34.4(5) . . . . ?
Nd1 O2 C4 C5 145.4(2) . . . . ?
Nd1 O3 C16 C15 161.5(3) . . . . ?
Nd1 O3 C16 C17 -18.9(6) . . . . ?
Nd1 O4 C18 C17 26.4(5) . . . . ?
Nd1 O4 C18 C19 -154.6(2) . . . . ?
Nd1 O5 C30 C29 166.4(2) . . . . ?
Nd1 O5 C30 C31B -16(3) . . . . ?
Nd1 O5 C30 C31A -10.4(6) . . . . ?
Nd1 O6 C32B C31B -13(3) . . . . ?
Nd1 O6 C32B C33A 170.1(9) . . . . ?
Nd1 O6 C32A C33 -179.6(3) . . . . ?
Nd1 O6 C32A C31A -3.1(9) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
F1 C1 C2 O1 64.4(4) . . . . ?
F1 C1 C2 C3 -113.8(4) . . . . ?
N1 C43 C44 C45 -1.7(6) . . . . ?
N1 C43 C44 C48 178.6(3) . . . . ?
N1 C43 C51 N2 3.4(5) . . . . ?
N1 C43 C51 C50 -178.3(3) . . . . ?
O1 C2 C3 C4 0.6(7) . . . . ?
F2 C1 C2 O1 -174.6(3) . . . . ?
F2 C1 C2 C3 7.2(5) . . . . ?
O2 C4 C5 C6 -172.4(3) . . . . ?
O2 C4 C5 C14 6.5(5) . . . . ?
C2 C3 C4 O2 6.8(6) . . . . ?
C2 C3 C4 C5 -173.0(3) . . . . ?
O3 C16 C15 F4 59.5(5) . . . . ?
O3 C16 C15 F5 -178.6(4) . . . . ?
O3 C16 C15 F6 -57.1(5) . . . . ?
O3 C16 C17 C18 -6.9(7) . . . . ?
F3 C1 C2 O1 -52.9(4) . . . . ?
F3 C1 C2 C3 128.9(4) . . . . ?
C3 C4 C5 C6 7.5(5) . . . . ?
C3 C4 C5 C14 -173.7(3) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C4 C5 C14 C13 -179.5(3) . . . . ?
O5 C30 C31B C32B 7(7) . . . . ?
O5 C30 C31A C32A 4.4(10) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C5 C6 C7 C12 0.1(5) . . . . ?
O6 C32B C33A C42A -159.7(15) . . . . ?
O6 C32B C33A C34A 28(3) . . . . ?
O6 C32A C31A C30 2.3(10) . . . . ?
C6 C5 C14 C13 -0.7(5) . . . . ?
C6 C7 C12 C11 177.8(3) . . . . ?
C6 C7 C12 C13 -1.2(5) . . . . ?
F9 C29 C30 O5 50.1(4) . . . . ?
F9 C29 C30 C31B -128(2) . . . . ?
F9 C29 C30 C31A -132.7(5) . . . . ?
C9 C8 C7 C6 -178.1(3) . . . . ?
C9 C8 C7 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
F8 C29 C30 O5 -67.9(4) . . . . ?
F8 C29 C30 C31B 114(2) . . . . ?
F8 C29 C30 C31A 109.3(5) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C7 C12 C13 -179.9(3) . . . . ?
F7 C29 C30 O5 172.2(3) . . . . ?
F7 C29 C30 C31B -6(2) . . . . ?
F7 C29 C30 C31A -10.6(6) . . . . ?
C7 C12 C13 C14 1.3(5) . . . . ?
C10 C9 C8 C7 0.1(6) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 -177.6(3) . . . . ?
C12 C13 C14 C5 -0.4(5) . . . . ?
C14 C5 C6 C7 0.8(5) . . . . ?
C16 C17 C18 O4 4.0(6) . . . . ?
C16 C17 C18 C19 -175.0(3) . . . . ?
C15 C16 C17 C18 172.7(4) . . . . ?
C17 C16 C15 F4 -120.2(4) . . . . ?
C17 C16 C15 F5 1.7(6) . . . . ?
C17 C16 C15 F6 123.2(4) . . . . ?
C19 C20 C21 C22 -178.1(3) . . . . ?
C19 C20 C21 C26 0.3(5) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
C18 C19 C28 C27 179.8(3) . . . . ?
C20 C19 C18 O4 -3.8(5) . . . . ?
C20 C19 C18 C17 175.3(3) . . . . ?
C20 C19 C28 C27 -0.4(5) . . . . ?
C20 C21 C22 C23 177.6(3) . . . . ?
C20 C21 C26 C25 -179.4(3) . . . . ?
C20 C21 C26 C27 0.1(5) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C21 C26 C27 C28 -0.7(5) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C22 C21 C26 C27 178.6(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C21 1.7(5) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C25 C26 C27 C28 178.8(3) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
C26 C27 C28 C19 0.8(6) . . . . ?
C28 C19 C18 O4 176.0(3) . . . . ?
C28 C19 C18 C17 -5.0(5) . . . . ?
C28 C19 C20 C21 -0.2(5) . . . . ?
C29 C30 C31B C32B -175(4) . . . . ?
C29 C30 C31A C32A -172.2(5) . . . . ?
C30 C31B C32B O6 8(6) . . . . ?
C30 C31B C32B C33A -176(3) . . . . ?
C31B C32B C33A C42A 24(4) . . . . ?
C31B C32B C33A C34A -148(3) . . . . ?
C32B C33A C34A C35A 173.1(19) . . . . ?
C33 C34 C35 C36 -177.2(5) . . . . ?
C33 C34 C35 C40 1.6(7) . . . . ?
C33 C32A C31A C30 178.8(6) . . . . ?
C34 C33 C42 C41 -1.3(7) . . . . ?
C34 C33 C32A O6 -152.0(5) . . . . ?
C34 C33 C32A C31A 31.3(8) . . . . ?
C34 C35 C36 C37 179.0(5) . . . . ?
C34 C35 C40 C39 179.7(4) . . . . ?
C34 C35 C40 C41 0.4(7) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C35 C40 C41 C42 -2.9(7) . . . . ?
C36 C35 C40 C39 -1.5(7) . . . . ?
C36 C35 C40 C41 179.3(5) . . . . ?
C36 C37 C38 C39 0.8(8) . . . . ?
C37 C38 C39 C40 -2.1(7) . . . . ?
C38 C39 C40 C35 2.4(7) . . . . ?
C38 C39 C40 C41 -178.4(4) . . . . ?
C39 C40 C41 C42 177.8(4) . . . . ?
C40 C35 C36 C37 0.3(8) . . . . ?
C40 C41 C42 C33 3.4(7) . . . . ?
C42 C33 C34 C35 -1.2(7) . . . . ?
C42 C33 C32A O6 26.5(7) . . . . ?
C42 C33 C32A C31A -150.2(6) . . . . ?
C43 N1 C47 C46 -0.8(5) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C43 C44 C48 C49 0.9(6) . . . . ?
C44 C43 C51 N2 -175.1(3) . . . . ?
C44 C43 C51 C50 3.2(5) . . . . ?
C44 C45 C46 C47 1.2(6) . . . . ?
C44 C48 C49 C50 1.2(6) . . . . ?
C45 C44 C48 C49 -178.9(4) . . . . ?
C45 C46 C47 N1 -0.8(6) . . . . ?
C47 N1 C43 C44 2.1(5) . . . . ?
C47 N1 C43 C51 -176.3(3) . . . . ?
C48 C44 C45 C46 179.7(4) . . . . ?
C48 C49 C50 C51 -0.9(6) . . . . ?
C48 C49 C50 C52 176.0(4) . . . . ?
C49 C50 C51 N2 176.9(3) . . . . ?
C49 C50 C51 C43 -1.3(5) . . . . ?
C49 C50 C52 C53 -175.9(3) . . . . ?
C50 C52 C53 C54 -0.5(5) . . . . ?
C51 N2 C54 C53 2.0(5) . . . . ?
C51 C43 C44 C45 176.7(3) . . . . ?
C51 C43 C44 C48 -3.0(5) . . . . ?
C51 C50 C52 C53 1.1(5) . . . . ?
C52 C50 C51 N2 -0.2(5) . . . . ?
C52 C50 C51 C43 -178.4(3) . . . . ?
C52 C53 C54 N2 -1.1(5) . . . . ?
C54 N2 C51 C43 176.9(3) . . . . ?
C54 N2 C51 C50 -1.3(5) . . . . ?
C35A C36A C37A C38A 2(3) . . . . ?
C35A C40A C41A C42A 3(4) . . . . ?
C36A C35A C40A C39A 1(4) . . . . ?
C36A C35A C40A C41A 174(2) . . . . ?
C36A C35A C34A C33A -176.3(19) . . . . ?
C36A C37A C38A C39A -1(4) . . . . ?
C37A C38A C39A C40A 0(4) . . . . ?
C38A C39A C40A C35A 0(4) . . . . ?
C38A C39A C40A C41A -173(3) . . . . ?
C39A C40A C41A C42A 175(2) . . . . ?
C40A C35A C36A C37A -2(3) . . . . ?
C40A C35A C34A C33A 5(3) . . . . ?
C40A C41A C42A C33A 3(3) . . . . ?
C41A C42A C33A C32B -177.9(18) . . . . ?
C41A C42A C33A C34A -5(3) . . . . ?
C42A C33A C34A C35A 1(3) . . . . ?
C34A C35A C36A C37A 179.2(19) . . . . ?
C34A C35A C40A C39A 180(2) . . . . ?
C34A C35A C40A C41A -7(4) . . . . ?
C32A C33 C34 C35 177.3(5) . . . . ?
C32A C33 C42 C41 -179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
