#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7021694
loop_
_publ_author_name
'Ryan, Patrick E.'
'Guénée, Laure'
'Piguet, Claude'
_publ_section_title
;
 Monitoring helical twists and effective molarities in dinuclear
 triple-stranded lanthanide helicates.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11047
_journal_page_last               11055
_journal_paper_doi               10.1039/c3dt50941a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C129 H96 Lu2 N24, 6(C F3 O3 S), 4(C2 H3 N)'
_chemical_formula_sum            'C143 H108 F18 Lu2 N28 O18 S6'
_chemical_formula_weight         3390.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3243(3)
_cell_length_b                   23.0931(3)
_cell_length_c                   23.8096(4)
_cell_measurement_reflns_used    14563
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      73.4599
_cell_measurement_theta_min      3.0944
_cell_volume                     7680.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33788
_diffrn_reflns_theta_full        67.29
_diffrn_reflns_theta_max         73.62
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.3947
_exptl_crystal_size_mid          0.3334
_exptl_crystal_size_min          0.0558
_platon_squeeze_details
;
;
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         15190
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                11834
_reflns_number_total             15190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50941a.txt
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     '-P 2YC'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7021694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.243641(14) 0.708979(9) 0.513991(11) 0.04985(11) Uani 1 1 d . . .
N1A N 0.0739(3) 0.74128(19) 0.4478(3) 0.0648(12) Uani 1 1 d . . .
N1B N 0.1580(3) 0.62647(17) 0.4223(2) 0.0555(9) Uani 1 1 d . . .
N2A N 0.1530(3) 0.64981(16) 0.5380(2) 0.0550(9) Uani 1 1 d . . .
N2B N 0.3337(3) 0.66198(15) 0.4810(2) 0.0501(8) Uani 1 1 d . . .
N3A N 0.3306(2) 0.62487(14) 0.5966(2) 0.0458(7) Uani 1 1 d . . .
N3B N 0.4058(3) 0.75009(15) 0.5753(2) 0.0509(8) Uani 1 1 d . . .
N4A N 0.3199(3) 0.53066(16) 0.6152(2) 0.0567(9) Uani 1 1 d . . .
N4B N 0.5110(4) 0.7767(2) 0.5601(3) 0.0676(11) Uani 1 1 d . . .
N5A N 0.7330(3) 0.75208(17) 0.8784(2) 0.0566(9) Uani 1 1 d . . .
N6A N 0.7854(4) 0.8181(2) 0.8425(3) 0.0752(13) Uani 1 1 d . . .
N7A N 0.7669(3) 0.81684(18) 0.9855(2) 0.0636(11) Uani 1 1 d . . .
N8A N 0.7904(3) 0.75949(19) 1.0948(2) 0.0628(10) Uani 1 1 d . . .
C1A C 0.0326(5) 0.7849(3) 0.3998(4) 0.083(2) Uani 1 1 d . . .
H1A H 0.0573 0.7965 0.3767 0.100 Uiso 1 1 calc R . .
C1B C 0.0674(4) 0.6101(2) 0.3873(3) 0.0674(13) Uani 1 1 d . . .
H1B H 0.0268 0.6360 0.3870 0.081 Uiso 1 1 calc R . .
C2A C -0.0475(5) 0.8143(3) 0.3825(5) 0.104(3) Uani 1 1 d . . .
H2A H -0.0743 0.8462 0.3494 0.125 Uiso 1 1 calc R . .
C2B C 0.0293(4) 0.5563(3) 0.3507(4) 0.0810(17) Uani 1 1 d . . .
H2B H -0.0352 0.5461 0.3267 0.097 Uiso 1 1 calc R . .
C3A C -0.0870(5) 0.7973(3) 0.4129(5) 0.102(3) Uani 1 1 d . . .
H3A H -0.1403 0.8176 0.4015 0.123 Uiso 1 1 calc R . .
C3B C 0.0877(4) 0.5191(3) 0.3509(4) 0.0790(17) Uani 1 1 d . . .
H3B H 0.0644 0.4822 0.3282 0.095 Uiso 1 1 calc R . .
C4A C -0.0474(4) 0.7490(3) 0.4618(5) 0.090(2) Uani 1 1 d . . .
C4B C 0.1796(4) 0.5349(2) 0.3836(3) 0.0661(13) Uani 1 1 d . . .
C5A C -0.0848(5) 0.7269(3) 0.4935(5) 0.101(3) Uani 1 1 d . . .
H5A H -0.1368 0.7461 0.4854 0.121 Uiso 1 1 calc R . .
C5B C 0.2435(5) 0.4992(3) 0.3819(3) 0.0728(15) Uani 1 1 d . . .
H5B H 0.2233 0.4617 0.3606 0.087 Uiso 1 1 calc R . .
C6A C -0.0479(5) 0.6789(3) 0.5352(5) 0.097(3) Uani 1 1 d . . .
H6A H -0.0755 0.6643 0.5551 0.117 Uiso 1 1 calc R . .
C6B C 0.3310(4) 0.5183(2) 0.4100(3) 0.0689(13) Uani 1 1 d . . .
H6B H 0.3713 0.4940 0.4082 0.083 Uiso 1 1 calc R . .
C7A C 0.0317(4) 0.6490(3) 0.5506(4) 0.0752(17) Uani 1 1 d . . .
C7B C 0.3635(4) 0.5743(2) 0.4422(3) 0.0593(11) Uani 1 1 d . . .
C8A C 0.0703(4) 0.5970(3) 0.5907(4) 0.0813(18) Uani 1 1 d . . .
H8A H 0.0436 0.5798 0.6101 0.098 Uiso 1 1 calc R . .
C8B C 0.4505(4) 0.5981(2) 0.4674(3) 0.0628(12) Uani 1 1 d . . .
H8B H 0.4917 0.5761 0.4643 0.075 Uiso 1 1 calc R . .
C9A C 0.1463(4) 0.5712(2) 0.6020(3) 0.0678(13) Uani 1 1 d . . .
H9A H 0.1710 0.5351 0.6269 0.081 Uiso 1 1 calc R . .
C9B C 0.4763(4) 0.6524(2) 0.4959(3) 0.0615(11) Uani 1 1 d . . .
H9B H 0.5338 0.6692 0.5109 0.074 Uiso 1 1 calc R . .
C10A C 0.1867(3) 0.5999(2) 0.5753(3) 0.0535(10) Uani 1 1 d . . .
C10B C 0.4166(4) 0.6835(2) 0.5031(3) 0.0549(10) Uani 1 1 d . . .
C11A C 0.0738(3) 0.6729(2) 0.5239(3) 0.0611(12) Uani 1 1 d . . .
C11B C 0.3056(3) 0.6089(2) 0.4482(2) 0.0519(9) Uani 1 1 d . . .
C12A C 0.0341(4) 0.7229(3) 0.4770(3) 0.0708(16) Uani 1 1 d . . .
C12B C 0.2130(3) 0.5897(2) 0.4187(2) 0.0544(10) Uani 1 1 d . . .
C13A C 0.2775(3) 0.58365(19) 0.5936(3) 0.0510(9) Uani 1 1 d . . .
C13B C 0.4428(4) 0.7374(2) 0.5442(3) 0.0576(11) Uani 1 1 d . . .
C14A C 0.2811(4) 0.4741(2) 0.6136(4) 0.0727(14) Uani 1 1 d . . .
H14A H 0.2679 0.4752 0.6478 0.087 Uiso 1 1 calc R . .
H14B H 0.3299 0.4438 0.6311 0.087 Uiso 1 1 calc R . .
C14B C 0.5584(5) 0.7828(3) 0.5288(4) 0.0807(17) Uani 1 1 d . . .
H14C H 0.5920 0.7462 0.5362 0.097 Uiso 1 1 calc R . .
H14D H 0.6069 0.8140 0.5551 0.097 Uiso 1 1 calc R . .
C15A C 0.1910(5) 0.4583(3) 0.5381(5) 0.103(2) Uani 1 1 d . . .
H15A H 0.2037 0.4571 0.5040 0.154 Uiso 1 1 calc R . .
H15B H 0.1415 0.4872 0.5213 0.154 Uiso 1 1 calc R . .
H15C H 0.1691 0.4201 0.5399 0.154 Uiso 1 1 calc R . .
C15B C 0.4878(7) 0.7966(3) 0.4481(5) 0.098(2) Uani 1 1 d . . .
H15D H 0.4453 0.7634 0.4211 0.147 Uiso 1 1 calc R . .
H15E H 0.5221 0.8051 0.4303 0.147 Uiso 1 1 calc R . .
H15F H 0.4497 0.8304 0.4401 0.147 Uiso 1 1 calc R . .
C16A C 0.4094(3) 0.53760(19) 0.6360(3) 0.0519(9) Uani 1 1 d . . .
C16B C 0.5189(4) 0.8172(2) 0.6073(3) 0.0667(13) Uani 1 1 d . . .
C17A C 0.4843(4) 0.4997(2) 0.6639(3) 0.0594(11) Uani 1 1 d . . .
H17 H 0.4787 0.4598 0.6700 0.071 Uiso 1 1 calc R . .
C17B C 0.5748(5) 0.8667(3) 0.6405(4) 0.0805(17) Uani 1 1 d . . .
H17A H 0.6157 0.8793 0.6315 0.097 Uiso 1 1 calc R . .
C18A C 0.5675(3) 0.5219(2) 0.6828(3) 0.0575(11) Uani 1 1 d . . .
H18 H 0.6194 0.4965 0.7010 0.069 Uiso 1 1 calc R . .
C18B C 0.5683(5) 0.8965(2) 0.6868(4) 0.0787(17) Uani 1 1 d . . .
H18A H 0.6064 0.9302 0.7106 0.094 Uiso 1 1 calc R . .
C19A C 0.5773(3) 0.5815(2) 0.6755(3) 0.0522(9) Uani 1 1 d . . .
C19B C 0.5079(4) 0.8794(2) 0.7005(3) 0.0699(14) Uani 1 1 d . . .
C20A C 0.5015(3) 0.61963(19) 0.6474(2) 0.0497(9) Uani 1 1 d . . .
H20 H 0.5079 0.6598 0.6429 0.060 Uiso 1 1 calc R . .
C20B C 0.4510(4) 0.8299(2) 0.6660(3) 0.0622(12) Uani 1 1 d . . .
H20A H 0.4103 0.8173 0.6753 0.075 Uiso 1 1 calc R . .
C21A C 0.4165(3) 0.59732(18) 0.6263(2) 0.0465(8) Uani 1 1 d . . .
C21B C 0.4553(4) 0.7998(2) 0.6178(3) 0.0603(12) Uani 1 1 d . . .
C22A C 0.6688(3) 0.6043(2) 0.6945(3) 0.0610(11) Uani 1 1 d . . .
H22A H 0.7208 0.5760 0.7271 0.073 Uiso 1 1 calc R . .
H22B H 0.6592 0.6073 0.6487 0.073 Uiso 1 1 calc R . .
C22B C 0.5000 0.9143(3) 0.7500 0.078(2) Uani 1 2 d S . .
H22C H 0.4431 0.9397 0.7187 0.093 Uiso 0.50 1 calc PR . .
H22D H 0.5569 0.9397 0.7813 0.093 Uiso 0.50 1 calc PR . .
C23A C 0.6998(3) 0.6627(2) 0.7323(3) 0.0583(11) Uani 1 1 d . . .
C24A C 0.7380(5) 0.7043(3) 0.7125(4) 0.0749(15) Uani 1 1 d . . .
H24 H 0.7424 0.6948 0.6760 0.090 Uiso 1 1 calc R . .
C25A C 0.7684(5) 0.7581(3) 0.7460(4) 0.0794(16) Uani 1 1 d . . .
H25 H 0.7915 0.7863 0.7318 0.095 Uiso 1 1 calc R . .
C26A C 0.7641(4) 0.7697(3) 0.8010(3) 0.0697(14) Uani 1 1 d . . .
C27A C 0.7668(4) 0.8056(2) 0.8882(3) 0.0632(12) Uani 1 1 d . . .
C28A C 0.7280(3) 0.7286(2) 0.8218(3) 0.0565(11) Uani 1 1 d . . .
C29A C 0.6940(3) 0.6760(2) 0.7855(3) 0.0560(10) Uani 1 1 d . . .
H29 H 0.6666 0.6491 0.7974 0.067 Uiso 1 1 calc R . .
C30A C 0.8353(6) 0.8688(3) 0.8429(5) 0.100(2) Uani 1 1 d . . .
H30A H 0.8155 0.8735 0.7934 0.120 Uiso 1 1 calc R . .
H30B H 0.8160 0.9041 0.8538 0.120 Uiso 1 1 calc R . .
C31A C 0.9360(8) 0.8631(7) 0.8956(9) 0.230(10) Uani 1 1 d . . .
H31A H 0.9657 0.8907 0.8844 0.346 Uiso 1 1 calc R . .
H31B H 0.9542 0.8236 0.8939 0.346 Uiso 1 1 calc R . .
H31C H 0.9580 0.8709 0.9448 0.346 Uiso 1 1 calc R . .
C32A C 0.7672(4) 0.8448(2) 0.9372(3) 0.0717(15) Uani 1 1 d . . .
C33A C 0.7569(6) 0.9055(2) 0.9284(4) 0.087(2) Uani 1 1 d . . .
H33 H 0.7583 0.9242 0.8935 0.105 Uiso 1 1 calc R . .
C34A C 0.7450(7) 0.9370(3) 0.9709(5) 0.104(3) Uani 1 1 d . . .
H34 H 0.7360 0.9778 0.9644 0.125 Uiso 1 1 calc R . .
C35A C 0.7461(5) 0.9089(3) 1.0241(4) 0.090(2) Uani 1 1 d . . .
C36A C 0.7360(6) 0.9382(3) 1.0702(5) 0.097(2) Uani 1 1 d . . .
H36 H 0.7254 0.9788 1.0649 0.116 Uiso 1 1 calc R . .
C37A C 0.7408(6) 0.9098(3) 1.1217(5) 0.099(2) Uani 1 1 d . . .
H37 H 0.7306 0.9303 1.1506 0.119 Uiso 1 1 calc R . .
C38A C 0.7614(5) 0.8484(3) 1.1338(4) 0.0812(17) Uani 1 1 d . . .
C39A C 0.7766(5) 0.8174(3) 1.1915(4) 0.0840(17) Uani 1 1 d . . .
H39 H 0.7676 0.8357 1.2224 0.101 Uiso 1 1 calc R . .
C40A C 0.8043(6) 0.7609(3) 1.2026(4) 0.0836(18) Uani 1 1 d . . .
H40 H 0.8205 0.7403 1.2439 0.100 Uiso 1 1 calc R . .
C41A C 0.8087(5) 0.7332(2) 1.1518(3) 0.0683(14) Uani 1 1 d . . .
H41 H 0.8258 0.6934 1.1592 0.082 Uiso 1 1 calc R . .
C42A C 0.7689(4) 0.8172(2) 1.0863(3) 0.0669(13) Uani 1 1 d . . .
C43A C 0.7605(4) 0.8484(2) 1.0301(3) 0.0681(14) Uani 1 1 d . . .
S5T S 0.20215(10) 0.61271(6) 0.21689(9) 0.0711(3) Uani 1 1 d . . .
F2T F 0.3320(5) 0.6374(2) 0.2063(4) 0.140(2) Uani 1 1 d . . .
F3T F 0.3156(5) 0.7021(2) 0.2581(6) 0.165(3) Uani 1 1 d . . .
F4T F 0.3875(4) 0.6240(4) 0.3125(4) 0.168(3) Uani 1 1 d . . .
O6T O 0.2001(5) 0.6257(3) 0.2744(4) 0.121(2) Uani 1 1 d . . .
O7T O 0.2165(3) 0.55352(19) 0.2121(3) 0.0894(14) Uani 1 1 d . . .
O8T O 0.1316(4) 0.6429(4) 0.1512(4) 0.165(4) Uani 1 1 d . . .
C1T C 0.3124(5) 0.6472(3) 0.2484(5) 0.0857(18) Uani 1 1 d . . .
C9TA C 0.3420(11) 0.3341(7) 0.5494(8) 0.068(4) Uiso 0.333(2) 1 d PD A 1
F10A F 0.3762(9) 0.3827(6) 0.5678(7) 0.0958(19) Uiso 0.333(2) 1 d PD A 1
F11A F 0.3079(10) 0.3348(6) 0.5831(8) 0.0958(19) Uiso 0.333(2) 1 d PD A 1
F12A F 0.4079(10) 0.2934(5) 0.5754(9) 0.0958(19) Uiso 0.333(2) 1 d PD A 1
S13A S 0.2505(3) 0.33109(16) 0.4468(2) 0.0591(7) Uiso 0.333(2) 1 d PD A 1
O15A O 0.2200(9) 0.2729(5) 0.4336(7) 0.0700(15) Uiso 0.333(2) 1 d PD A 1
O14A O 0.3011(9) 0.3414(5) 0.4276(7) 0.0700(15) Uiso 0.333(2) 1 d PD A 1
O16A O 0.1783(8) 0.3757(5) 0.4286(8) 0.0700(15) Uiso 0.333(2) 1 d PD A 1
C9TB C 0.3290(15) 0.3094(9) 0.5444(12) 0.068(4) Uiso 0.167(2) 1 d PD A 2
F10B F 0.2886(18) 0.2630(9) 0.5168(14) 0.0958(19) Uiso 0.167(2) 1 d PD A 2
F11B F 0.2963(19) 0.3110(11) 0.5781(14) 0.0958(19) Uiso 0.167(2) 1 d PD A 2
F12B F 0.4215(14) 0.3119(12) 0.5824(14) 0.0958(19) Uiso 0.167(2) 1 d PD A 2
S13B S 0.2812(5) 0.3659(3) 0.4717(4) 0.0591(7) Uiso 0.167(2) 1 d PD A 2
O15B O 0.3413(15) 0.4135(8) 0.5202(12) 0.0700(15) Uiso 0.167(2) 1 d PD A 2
O14B O 0.3160(17) 0.3566(10) 0.4405(13) 0.0700(15) Uiso 0.167(2) 1 d PD A 2
O16B O 0.1774(12) 0.3609(11) 0.4296(15) 0.0700(15) Uiso 0.167(2) 1 d PD A 2
N1SA N 0.001(3) 0.8579(7) 0.258(2) 0.075(5) Uiso 0.25 1 d PD B -1
C2SA C 0.000(3) 0.9006(11) 0.2373(18) 0.082(7) Uiso 0.25 1 d P B -1
C3SA C 0.001(3) 0.9625(12) 0.235(2) 0.100(9) Uiso 0.25 1 d PD B -1
H3SA H -0.0004 0.9746 0.1945 0.151 Uiso 0.25 1 calc PR B -1
H3SB H 0.0600 0.9772 0.2816 0.151 Uiso 0.25 1 calc PR B -1
H3SC H -0.0545 0.9782 0.2266 0.151 Uiso 0.25 1 calc PR B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3A Lu1 N2A 64.41(12) . .
N3A Lu1 N2B 72.02(12) . .
N2A Lu1 N2B 120.72(13) . .
N3A Lu1 N7A 142.22(12) . 2_656
N2A Lu1 N7A 118.76(15) . 2_656
N2B Lu1 N7A 120.37(15) . 2_656
N3A Lu1 N3B 85.62(11) . .
N2A Lu1 N3B 142.50(13) . .
N2B Lu1 N3B 64.48(12) . .
N7A Lu1 N3B 71.65(13) 2_656 .
N3A Lu1 N5A 84.45(12) . 2_656
N2A Lu1 N5A 71.46(14) . 2_656
N2B Lu1 N5A 141.61(12) . 2_656
N7A Lu1 N5A 64.06(14) 2_656 2_656
N3B Lu1 N5A 84.30(13) . 2_656
N3A Lu1 N8A 141.55(13) . 2_656
N2A Lu1 N8A 137.05(14) . 2_656
N2B Lu1 N8A 69.63(13) . 2_656
N7A Lu1 N8A 64.91(14) 2_656 2_656
N3B Lu1 N8A 80.45(14) . 2_656
N5A Lu1 N8A 128.97(15) 2_656 2_656
N3A Lu1 N1A 128.87(15) . .
N2A Lu1 N1A 64.49(15) . .
N2B Lu1 N1A 137.12(14) . .
N7A Lu1 N1A 68.92(15) 2_656 .
N3B Lu1 N1A 140.46(14) . .
N5A Lu1 N1A 81.23(14) 2_656 .
N8A Lu1 N1A 80.58(16) 2_656 .
N3A Lu1 N1B 79.40(13) . .
N2A Lu1 N1B 69.60(14) . .
N2B Lu1 N1B 64.41(13) . .
N7A Lu1 N1B 138.32(12) 2_656 .
N3B Lu1 N1B 128.89(13) . .
N5A Lu1 N1B 141.05(14) 2_656 .
N8A Lu1 N1B 81.93(14) 2_656 .
N1A Lu1 N1B 81.86(13) . .
C1A N1A C12A 118.6(5) . .
C1A N1A Lu1 123.1(5) . .
C12A N1A Lu1 116.1(3) . .
C1B N1B C12B 117.0(4) . .
C1B N1B Lu1 125.0(3) . .
C12B N1B Lu1 116.8(3) . .
C10A N2A C11A 117.3(5) . .
C10A N2A Lu1 122.5(3) . .
C11A N2A Lu1 119.3(3) . .
C10B N2B C11B 118.0(4) . .
C10B N2B Lu1 122.0(3) . .
C11B N2B Lu1 119.4(3) . .
C13A N3A C21A 104.3(3) . .
C13A N3A Lu1 116.5(3) . .
C21A N3A Lu1 134.1(3) . .
C13B N3B C21B 104.9(4) . .
C13B N3B Lu1 115.9(3) . .
C21B N3B Lu1 134.5(3) . .
C13A N4A C16A 106.6(4) . .
C13A N4A C14A 129.7(4) . .
C16A N4A C14A 123.5(4) . .
C13B N4B C16B 105.3(5) . .
C13B N4B C14B 130.4(5) . .
C16B N4B C14B 123.8(5) . .
C27A N5A C28A 105.0(4) . .
C27A N5A Lu1 115.9(3) . 2_656
C28A N5A Lu1 133.6(3) . 2_656
C27A N6A C26A 107.4(4) . .
C27A N6A C30A 129.2(6) . .
C26A N6A C30A 122.5(6) . .
C32A N7A C43A 118.1(5) . .
C32A N7A Lu1 122.4(4) . 2_656
C43A N7A Lu1 119.0(3) . 2_656
C41A N8A C42A 117.3(5) . .
C41A N8A Lu1 125.0(4) . 2_656
C42A N8A Lu1 116.3(3) . 2_656
N1A C1A C2A 121.3(9) . .
N1A C1A H1A 119.4 . .
C2A C1A H1A 119.4 . .
N1B C1B C2B 123.2(5) . .
N1B C1B H1B 118.4 . .
C2B C1B H1B 118.4 . .
C3A C2A C1A 120.8(8) . .
C3A C2A H2A 119.6 . .
C1A C2A H2A 119.6 . .
C3B C2B C1B 118.4(5) . .
C3B C2B H2B 120.8 . .
C1B C2B H2B 120.8 . .
C2A C3A C4A 119.4(6) . .
C2A C3A H3A 120.3 . .
C4A C3A H3A 120.3 . .
C4B C3B C2B 120.3(5) . .
C4B C3B H3B 119.9 . .
C2B C3B H3B 119.9 . .
C5A C4A C12A 120.5(7) . .
C5A C4A C3A 123.8(6) . .
C12A C4A C3A 115.7(8) . .
C3B C4B C12B 118.5(5) . .
C3B C4B C5B 123.2(5) . .
C12B C4B C5B 118.2(5) . .
C6A C5A C4A 120.7(6) . .
C6A C5A H5A 119.7 . .
C4A C5A H5A 119.7 . .
C6B C5B C4B 121.5(5) . .
C6B C5B H5B 119.3 . .
C4B C5B H5B 119.3 . .
C5A C6A C7A 122.0(8) . .
C5A C6A H6A 119.0 . .
C7A C6A H6A 119.0 . .
C5B C6B C7B 120.7(5) . .
C5B C6B H6B 119.6 . .
C7B C6B H6B 119.6 . .
C11A C7A C8A 117.7(5) . .
C11A C7A C6A 117.8(7) . .
C8A C7A C6A 124.5(7) . .
C8B C7B C11B 117.2(4) . .
C8B C7B C6B 123.3(5) . .
C11B C7B C6B 119.4(5) . .
C9A C8A C7A 120.3(6) . .
C9A C8A H8A 119.9 . .
C7A C8A H8A 119.9 . .
C9B C8B C7B 120.4(5) . .
C9B C8B H8B 119.8 . .
C7B C8B H8B 119.8 . .
C8A C9A C10A 117.9(6) . .
C8A C9A H9A 121.1 . .
C10A C9A H9A 121.1 . .
C8B C9B C10B 119.1(5) . .
C8B C9B H9B 120.4 . .
C10B C9B H9B 120.4 . .
N2A C10A C9A 123.6(4) . .
N2A C10A C13A 111.3(4) . .
C9A C10A C13A 124.6(5) . .
N2B C10B C9B 122.4(5) . .
N2B C10B C13B 112.1(4) . .
C9B C10B C13B 124.9(5) . .
N2A C11A C7A 123.2(5) . .
N2A C11A C12A 115.3(5) . .
C7A C11A C12A 121.5(5) . .
N2B C11B C7B 122.6(5) . .
N2B C11B C12B 116.8(4) . .
C7B C11B C12B 120.6(4) . .
N1A C12A C4A 124.0(7) . .
N1A C12A C11A 118.7(4) . .
C4A C12A C11A 117.3(7) . .
N1B C12B C4B 122.5(5) . .
N1B C12B C11B 118.0(4) . .
C4B C12B C11B 119.4(4) . .
N3A C13A N4A 113.9(4) . .
N3A C13A C10A 118.8(4) . .
N4A C13A C10A 127.0(4) . .
N3B C13B N4B 113.8(5) . .
N3B C13B C10B 120.0(4) . .
N4B C13B C10B 126.0(5) . .
N4A C14A C15A 112.8(5) . .
N4A C14A H14A 109.0 . .
C15A C14A H14A 109.0 . .
N4A C14A H14B 109.0 . .
C15A C14A H14B 109.0 . .
H14A C14A H14B 107.8 . .
N4B C14B C15B 111.5(6) . .
N4B C14B H14C 109.3 . .
C15B C14B H14C 109.3 . .
N4B C14B H14D 109.3 . .
C15B C14B H14D 109.3 . .
H14C C14B H14D 108.0 . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14B C15B H15D 109.5 . .
C14B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N4A C16A C17A 132.6(4) . .
N4A C16A C21A 105.5(4) . .
C17A C16A C21A 121.8(4) . .
C17B C16B N4B 131.6(6) . .
C17B C16B C21B 121.8(6) . .
N4B C16B C21B 106.6(5) . .
C18A C17A C16A 117.8(4) . .
C18A C17A H17 121.1 . .
C16A C17A H17 121.1 . .
C18B C17B C16B 117.1(6) . .
C18B C17B H17A 121.4 . .
C16B C17B H17A 121.4 . .
C17A C18A C19A 121.6(4) . .
C17A C18A H18 119.2 . .
C19A C18A H18 119.2 . .
C17B C18B C19B 122.8(5) . .
C17B C18B H18A 118.6 . .
C19B C18B H18A 118.6 . .
C20A C19A C18A 120.4(4) . .
C20A C19A C22A 119.3(4) . .
C18A C19A C22A 120.3(4) . .
C18B C19B C20B 119.6(6) . .
C18B C19B C22B 121.5(5) . .
C20B C19B C22B 118.9(6) . .
C21A C20A C19A 118.3(4) . .
C21A C20A H20 120.8 . .
C19A C20A H20 120.8 . .
C21B C20B C19B 118.4(6) . .
C21B C20B H20A 120.8 . .
C19B C20B H20A 120.8 . .
C20A C21A N3A 130.4(4) . .
C20A C21A C16A 120.1(4) . .
N3A C21A C16A 109.5(4) . .
C20B C21B C16B 120.2(5) . .
C20B C21B N3B 130.4(5) . .
C16B C21B N3B 109.4(5) . .
C23A C22A C19A 113.8(4) . .
C23A C22A H22A 108.8 . .
C19A C22A H22A 108.8 . .
C23A C22A H22B 108.8 . .
C19A C22A H22B 108.8 . .
H22A C22A H22B 107.7 . .
C19B C22B C19B 115.5(6) . 2_656
C19B C22B H22C 108.4 . .
C19B C22B H22C 108.4 2_656 .
C19B C22B H22D 108.4 . .
C19B C22B H22D 108.4 2_656 .
H22C C22B H22D 107.5 . .
C29A C23A C24A 119.9(5) . .
C29A C23A C22A 121.5(5) . .
C24A C23A C22A 118.5(5) . .
C25A C24A C23A 120.7(6) . .
C25A C24A H24 119.7 . .
C23A C24A H24 119.7 . .
C24A C25A C26A 118.0(5) . .
C24A C25A H25 121.0 . .
C26A C25A H25 121.0 . .
N6A C26A C25A 132.2(5) . .
N6A C26A C28A 106.1(5) . .
C25A C26A C28A 121.6(6) . .
N5A C27A N6A 112.6(5) . .
N5A C27A C32A 118.1(5) . .
N6A C27A C32A 128.7(5) . .
C29A C28A N5A 131.6(4) . .
C29A C28A C26A 119.6(5) . .
N5A C28A C26A 108.8(5) . .
C23A C29A C28A 120.0(5) . .
C23A C29A H29 120.0 . .
C28A C29A H29 120.0 . .
C31A C30A N6A 112.2(7) . .
C31A C30A H30A 109.2 . .
N6A C30A H30A 109.2 . .
C31A C30A H30B 109.2 . .
N6A C30A H30B 109.2 . .
H30A C30A H30B 107.9 . .
C30A C31A H31A 109.5 . .
C30A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C30A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
N7A C32A C33A 122.7(7) . .
N7A C32A C27A 112.8(4) . .
C33A C32A C27A 124.1(6) . .
C34A C33A C32A 119.1(7) . .
C34A C33A H33 120.5 . .
C32A C33A H33 120.5 . .
C33A C34A C35A 120.0(7) . .
C33A C34A H34 120.0 . .
C35A C34A H34 120.0 . .
C36A C35A C34A 123.3(7) . .
C36A C35A C43A 120.5(7) . .
C34A C35A C43A 116.2(7) . .
C37A C36A C35A 121.2(6) . .
C37A C36A H36 119.4 . .
C35A C36A H36 119.4 . .
C36A C37A C38A 121.0(7) . .
C36A C37A H37 119.5 . .
C38A C37A H37 119.5 . .
C39A C38A C42A 117.4(6) . .
C39A C38A C37A 123.6(7) . .
C42A C38A C37A 118.9(7) . .
C40A C39A C38A 119.2(6) . .
C40A C39A H39 120.4 . .
C38A C39A H39 120.4 . .
C39A C40A C41A 119.2(6) . .
C39A C40A H40 120.4 . .
C41A C40A H40 120.4 . .
N8A C41A C40A 123.7(6) . .
N8A C41A H41 118.2 . .
C40A C41A H41 118.2 . .
N8A C42A C38A 122.9(6) . .
N8A C42A C43A 118.2(5) . .
C38A C42A C43A 118.7(5) . .
N7A C43A C35A 123.8(6) . .
N7A C43A C42A 116.8(5) . .
C35A C43A C42A 119.5(6) . .
O8T S5T O7T 118.4(5) . .
O8T S5T O6T 112.7(5) . .
O7T S5T O6T 113.8(4) . .
O8T S5T C1T 102.5(4) . .
O7T S5T C1T 104.1(3) . .
O6T S5T C1T 103.0(4) . .
F3T C1T F2T 108.3(7) . .
F3T C1T F4T 107.3(8) . .
F2T C1T F4T 102.6(7) . .
F3T C1T S5T 114.6(5) . .
F2T C1T S5T 113.4(6) . .
F4T C1T S5T 109.9(6) . .
F10A C9TA F11A 96.2(14) . .
F10A C9TA F12A 112.5(14) . .
F11A C9TA F12A 112.3(14) . .
F10A C9TA S13A 108.7(12) . .
F11A C9TA S13A 115.2(11) . .
F12A C9TA S13A 111.1(12) . .
O14A S13A O15A 111.6(8) . .
O14A S13A O16A 118.1(8) . .
O15A S13A O16A 116.1(7) . .
O14A S13A C9TA 102.3(8) . .
O15A S13A C9TA 102.5(7) . .
O16A S13A C9TA 103.3(8) . .
F10B C9TB F11B 90(2) . .
F10B C9TB F12B 118(2) . .
F11B C9TB F12B 119(2) . .
F10B C9TB S13B 110.9(18) . .
F11B C9TB S13B 115.6(18) . .
F12B C9TB S13B 103.3(16) . .
C9TB F10B F11B 46.3(13) . .
C9TB F11B F10B 43.9(12) . .
O14B S13B O15B 100.6(14) . .
O14B S13B O16B 120.3(16) . .
O15B S13B O16B 125.5(14) . .
O14B S13B C9TB 108.1(13) . .
O15B S13B C9TB 97.6(11) . .
O16B S13B C9TB 101.5(12) . .
N1SA C2SA C3SA 157(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N3A 2.475(3) .
Lu1 N2A 2.486(4) .
Lu1 N2B 2.489(4) .
Lu1 N7A 2.499(4) 2_656
Lu1 N3B 2.499(4) .
Lu1 N5A 2.513(4) 2_656
Lu1 N8A 2.522(5) 2_656
Lu1 N1A 2.524(4) .
Lu1 N1B 2.535(4) .
N1A C1A 1.331(8) .
N1A C12A 1.360(9) .
N1B C1B 1.342(7) .
N1B C12B 1.362(6) .
N2A C10A 1.338(6) .
N2A C11A 1.369(6) .
N2B C10B 1.340(7) .
N2B C11B 1.363(6) .
N3A C13A 1.330(6) .
N3A C21A 1.394(5) .
N3B C13B 1.320(7) .
N3B C21B 1.405(6) .
N4A C13A 1.360(6) .
N4A C16A 1.381(6) .
N4A C14A 1.475(6) .
N4B C13B 1.384(7) .
N4B C16B 1.397(8) .
N4B C14B 1.472(9) .
N5A C27A 1.333(6) .
N5A C28A 1.401(7) .
N5A Lu1 2.513(4) 2_656
N6A C27A 1.365(8) .
N6A C26A 1.369(9) .
N6A C30A 1.482(7) .
N7A C32A 1.321(7) .
N7A C43A 1.356(7) .
N7A Lu1 2.499(4) 2_656
N8A C41A 1.318(7) .
N8A C42A 1.368(8) .
N8A Lu1 2.523(5) 2_656
C1A C2A 1.415(10) .
C1A H1A 0.9500 .
C1B C2B 1.417(8) .
C1B H1B 0.9500 .
C2A C3A 1.371(15) .
C2A H2A 0.9500 .
C2B C3B 1.370(8) .
C2B H2B 0.9500 .
C3A C4A 1.426(13) .
C3A H3A 0.9500 .
C3B C4B 1.370(9) .
C3B H3B 0.9500 .
C4A C5A 1.404(13) .
C4A C12A 1.424(7) .
C4B C12B 1.419(6) .
C4B C5B 1.455(8) .
C5A C6A 1.343(13) .
C5A H5A 0.9500 .
C5B C6B 1.350(9) .
C5B H5B 0.9500 .
C6A C7A 1.430(8) .
C6A H6A 0.9500 .
C6B C7B 1.423(7) .
C6B H6B 0.9500 .
C7A C11A 1.392(9) .
C7A C8A 1.407(10) .
C7B C8B 1.403(8) .
C7B C11B 1.407(7) .
C8A C9A 1.374(8) .
C8A H8A 0.9500 .
C8B C9B 1.357(8) .
C8B H8B 0.9500 .
C9A C10A 1.414(8) .
C9A H9A 0.9500 .
C9B C10B 1.407(7) .
C9B H9B 0.9500 .
C10A C13A 1.470(6) .
C10B C13B 1.461(7) .
C11A C12A 1.435(9) .
C11B C12B 1.423(7) .
C14A C15A 1.499(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14B C15B 1.501(11) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16A C17A 1.382(6) .
C16A C21A 1.418(6) .
C16B C17B 1.389(8) .
C16B C21B 1.399(9) .
C17A C18A 1.380(7) .
C17A H17 0.9500 .
C17B C18B 1.369(10) .
C17B H17A 0.9500 .
C18A C19A 1.414(7) .
C18A H18 0.9500 .
C18B C19B 1.398(10) .
C18B H18A 0.9500 .
C19A C20A 1.396(6) .
C19A C22A 1.518(7) .
C19B C20B 1.400(7) .
C19B C22B 1.508(7) .
C20A C21A 1.389(6) .
C20A H20 0.9500 .
C20B C21B 1.389(8) .
C20B H20A 0.9500 .
C22A C23A 1.514(8) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C22B C19B 1.509(7) 2_656
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23A C29A 1.372(8) .
C23A C24A 1.435(8) .
C24A C25A 1.385(9) .
C24A H24 0.9500 .
C25A C26A 1.388(10) .
C25A H25 0.9500 .
C26A C28A 1.415(7) .
C27A C32A 1.475(9) .
C28A C29A 1.382(7) .
C29A H29 0.9500 .
C30A C31A 1.414(14) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A C33A 1.410(7) .
C33A C34A 1.375(12) .
C33A H33 0.9500 .
C34A C35A 1.412(11) .
C34A H34 0.9500 .
C35A C36A 1.401(11) .
C35A C43A 1.412(8) .
C36A C37A 1.341(12) .
C36A H36 0.9500 .
C37A C38A 1.448(10) .
C37A H37 0.9500 .
C38A C39A 1.407(10) .
C38A C42A 1.420(9) .
C39A C40A 1.364(11) .
C39A H39 0.9500 .
C40A C41A 1.415(9) .
C40A H40 0.9500 .
C41A H41 0.9500 .
C42A C43A 1.436(9) .
S5T O8T 1.410(6) .
S5T O7T 1.410(5) .
S5T O6T 1.425(6) .
S5T C1T 1.821(7) .
F2T C1T 1.283(9) .
F3T C1T 1.282(8) .
F4T C1T 1.340(10) .
C9TA F10A 1.221(18) .
C9TA F11A 1.296(18) .
C9TA F12A 1.325(17) .
C9TA S13A 1.866(15) .
S13A O14A 1.295(11) .
S13A O15A 1.410(12) .
S13A O16A 1.501(11) .
C9TB F10B 1.22(2) .
C9TB F11B 1.28(2) .
C9TB F12B 1.31(2) .
C9TB S13B 1.871(19) .
F10B F11B 1.76(3) .
S13B O14B 1.272(15) .
S13B O15B 1.452(17) .
S13B O16B 1.474(16) .
N1SA C2SA 1.10(3) .
C2SA C3SA 1.43(3) .
C3SA H3SA 0.9800 .
C3SA H3SB 0.9800 .
C3SA H3SC 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.000 -0.009 2136 593 ' '
2 0.000 0.322 0.750 10 1 ' '
3 0.000 0.678 0.250 10 0 ' '
4 0.031 0.459 0.557 11 0 ' '
5 0.031 0.541 0.057 12 2 ' '
6 0.500 0.292 0.250 16 0 ' '
7 0.500 0.708 0.750 16 0 ' '
8 0.969 0.459 0.943 11 1 ' '
9 0.969 0.541 0.443 12 3 ' '
