#------------------------------------------------------------------------------
#$Date: 2024-10-20 01:10:19 +0300 (Sun, 20 Oct 2024) $
#$Revision: 295550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572898.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_1572898
loop_
_publ_author_name
'Pedussaut, Lucie'
'Mahieu, Nolwenn'
'Chartier, Camille'
'Rajeshkumar, Thayalan'
'Tricoire, Maxime'
'Douair, Iskander'
'Casaretto, Nicolas'
'Maron, Laurent'
'Danoun, Gr\'egory'
'Nocton, Gr\'egory'
_publ_section_title
;
 The photo-isomerization of the cyclononatetraenyl ligand and related rare
 earth complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC04767B
_journal_year                    2024
_chemical_formula_moiety         '1.633(C5.512 H5.512), C8 H8 La'
_chemical_formula_sum            'C17 H17 La'
_chemical_formula_weight         360.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.187(3)
_cell_length_b                   12.736(3)
_cell_length_c                   8.974(2)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.678
_cell_measurement_theta_min      2.819
_cell_volume                     1392.9(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.777
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0898 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8099.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+8.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                907
_reflns_number_total             1674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04767b3.cif
_cod_data_source_block           2-La-cis
_cod_database_code               1572898
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A \\sim C5A-C5A_$1
 with sigma of 0.02
 C1B-C2B \\sim C2B-C3B \\sim C3B-C4B \\sim C4B-C5B \\sim C5B-C5B_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C9B \\sim C10B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-
 FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=1-FVAR(2)
 Sof(C6B)=Sof(H6B)=Sof(C10B)=Sof(H10B)=0.5*(1-FVAR(3))
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C1B(H1B), C2B(H2B),
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B),
 C10B(H10B), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A)
;
_shelx_res_file
;
TITL nm027_0m P 1 21/n 1 R = 0.08 New:Pnma
    nm027_0m_pl.res
    created by SHELXL-2018/3 at 17:55:06 on 08-Jul-2020
CELL 0.71073 12.187 12.736 8.974 90 90 90
ZERR 4 0.003 0.003 0.002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H La
UNIT 68 68 4
EQIV $1 +X,1.5-Y,+Z
SADI C1A C2A C2A C3A C3A C4A C4A C5A C5A C5A_$1
SADI C1B C2B C2B C3B C3B C4B C4B C5B C5B C5B_$1
SIMU 0.01 0.02 2 C1A > C5A
SIMU 0.01 0.02 2 C1B > C5B
SIMU 0.01 0.02 2 C6A > C9A
SIMU 0.01 0.02 2 C6B C7B C8B C9B C9B C10B

L.S. 5
PLAN  10
TEMP -123
CONF
MORE -1
BOND $H
fmap 2
acta
SHEL 20 0.77
OMIT 1 1 1
REM <olex2.extras>
REM <HklSrc "%.\\nm027_0m.hkl">
REM </olex2.extras>

WGHT    0.008100    8.104800
FVAR       0.10395   0.61246   0.70076
PART 1
C1A   1    0.622528    0.750000    0.324028    20.50000    0.02541    0.03740 =
         0.02339    0.00000   -0.00064    0.00000
AFIX  43
H1A   2    0.565803    0.750002    0.396638    20.50000   -1.20000
AFIX   0
C2A   1    0.650863    0.646752    0.287758    21.00000    0.03031    0.02929 =
         0.02121    0.00229   -0.00672    0.00508
AFIX  43
H2A   2    0.607482    0.598450    0.342866    21.00000   -1.20000
AFIX   0
C3A   1    0.723748    0.593461    0.194894    21.00000    0.02932    0.03084 =
         0.02399    0.00187   -0.00534    0.01195
AFIX  43
H3A   2    0.719918    0.520275    0.214675    21.00000   -1.20000
AFIX   0
C4A   1    0.799934    0.611943    0.083276    21.00000    0.02852    0.04550 =
         0.03074    0.00315   -0.00269    0.01590
AFIX  43
H4A   2    0.826778    0.547378    0.044788    21.00000   -1.20000
AFIX   0
C5A   1    0.848786    0.695352    0.010860    21.00000    0.02505    0.06040 =
         0.03646    0.00782   -0.00347    0.01508
AFIX  43
H5A   2    0.898318    0.670035   -0.062564    21.00000   -1.20000
AFIX   0

PART 2
C1B   1    0.851244    0.750000   -0.010289   -20.50000    0.03160    0.03108 =
         0.04811    0.00000    0.01080    0.00000
AFIX  43
H1B   2    0.892335    0.750000   -0.100247   -20.50000   -1.20000
AFIX   0
C2B   1    0.830028    0.647321    0.036156   -21.00000    0.02978    0.02601 =
         0.04295    0.00151    0.00557    0.00027
AFIX  43
H2B   2    0.880548    0.600774   -0.010059   -21.00000   -1.20000
AFIX   0
C3B   1    0.759798    0.590843    0.127210   -21.00000    0.03148    0.03692 =
         0.04116    0.00552    0.00403   -0.00125
AFIX  43
H3B   2    0.763825    0.517720    0.107028   -21.00000   -1.20000
AFIX   0
C4B   1    0.685704    0.612007    0.239093   -21.00000    0.03057    0.04036 =
         0.03626    0.00945   -0.00392   -0.00345
AFIX  43
H4B   2    0.660840    0.548061    0.281878   -21.00000   -1.20000
AFIX   0
C5B   1    0.635519    0.695984    0.309733   -21.00000    0.02896    0.04108 =
         0.02831    0.01196   -0.00414   -0.00548
AFIX  43
H5B   2    0.584576    0.670794    0.381443   -21.00000   -1.20000
AFIX   0

PART 4
C6B   1    0.394055    0.750000   -0.021253   -30.50000    0.01912    0.01597 =
         0.01908    0.00000   -0.00360    0.00000
AFIX  43
H6B   2    0.336752    0.750001    0.050516   -30.50000   -1.20000
AFIX   0
C7B   1    0.424346    0.646469   -0.059192   -31.00000    0.02674    0.01286 =
         0.01757    0.00193   -0.00495    0.00225
AFIX  43
H7B   2    0.384813    0.593531   -0.007428   -31.00000   -1.20000
AFIX   0
C8B   1    0.502160    0.608269   -0.159377   -31.00000    0.03326    0.01551 =
         0.01375   -0.00179   -0.00009    0.00333
AFIX  43
H8B   2    0.502532    0.533709   -0.156295   -31.00000   -1.20000
AFIX   0
C9B   1    0.577893    0.642235   -0.260288   -31.00000    0.03493    0.01851 =
         0.01107   -0.00429    0.00468    0.00429
AFIX  43
H9B   2    0.614825    0.588027   -0.312944   -31.00000   -1.20000
AFIX   0
C10B  1    0.611672    0.750000   -0.300787   -30.50000    0.03358    0.02453 =
         0.00477    0.00000    0.00224    0.00000
AFIX  43
H10B  2    0.670108    0.750001   -0.370850   -30.50000   -1.20000
AFIX   0
PART 3
C6A   1    0.403263    0.695845   -0.038414    31.00000    0.02835    0.04551 =
         0.03519    0.00385    0.00026   -0.00703
AFIX  43
H6A   2    0.349941    0.667353    0.027373    31.00000   -1.20000
AFIX   0
C7A   1    0.463238    0.618065   -0.112410    31.00000    0.02918    0.03504 =
         0.03436    0.00347   -0.00256   -0.00507
AFIX  43
H7A   2    0.440693    0.549385   -0.084687    31.00000   -1.20000
AFIX   0
C8A   1    0.547843    0.616460   -0.216690    31.00000    0.02910    0.03084 =
         0.02901   -0.00515    0.00035    0.00176
AFIX  43
H8A   2    0.568421    0.547182   -0.244236    31.00000   -1.20000
AFIX   0
C9A   1    0.609147    0.692666   -0.289799    31.00000    0.02750    0.04207 =
         0.02745   -0.00625    0.00106    0.00359
AFIX  43
H9A   2    0.663125    0.663705   -0.354172    31.00000   -1.20000
AFIX   0
PART 0
LA1   3    0.615698    0.750000   -0.001885    10.50000    0.02100    0.02805 =
         0.02123    0.00000   -0.00076    0.00000
HKLF 4 1 0 1 0 0 0 1 1 0 0




REM  nm027_0m P 1 21/n 1 R = 0.08 New:Pnma
REM wR2 = 0.0980, GooF = S = 1.011, Restrained GooF = 0.983 for all data
REM R1 = 0.0363 for 907 Fo > 4sig(Fo) and 0.0879 for all 1674 data
REM 168 parameters refined using 110 restraints

END

WGHT      0.0068      8.2088

REM Highest difference peak  0.725,  deepest hole -1.058,  1-sigma level  0.141
Q1    1   0.5750  0.7179  0.5128  11.00000  0.05    0.72
Q2    1   0.4984  0.7500  0.0547  10.50000  0.05    0.62
Q3    1   0.5468  0.6843  0.0023  11.00000  0.05    0.56
Q4    1   0.8408  0.7500  0.2049  10.50000  0.05    0.47
Q5    1   0.6072  0.7500  0.1662  10.50000  0.05    0.46
Q6    1   0.3681  0.7500  0.1739  10.50000  0.05    0.46
Q7    1   0.6540  0.6796 -0.4274  11.00000  0.05    0.45
Q8    1   0.6635  0.6679 -0.0010  11.00000  0.05    0.44
Q9    1   0.6175  0.6775  0.1355  11.00000  0.05    0.43
Q10   1   0.8990  0.5242 -0.0017  11.00000  0.05    0.43
;
_shelx_res_checksum              59927
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.623(2) 0.750000 0.324(3) 0.029(5) Uani 0.61(3) 2 d DS TU P A 1
H1A H 0.565803 0.750002 0.396638 0.034 Uiso 0.61(3) 2 calc R U P A 1
C2A C 0.6509(12) 0.6468(10) 0.2878(15) 0.027(4) Uani 0.61(3) 1 d D U P A 1
H2A H 0.607482 0.598450 0.342866 0.032 Uiso 0.61(3) 1 calc R U P A 1
C3A C 0.7237(10) 0.5935(11) 0.1949(14) 0.028(4) Uani 0.61(3) 1 d D U P A 1
H3A H 0.719918 0.520275 0.214675 0.034 Uiso 0.61(3) 1 calc R U P A 1
C4A C 0.7999(10) 0.6119(12) 0.0833(14) 0.035(4) Uani 0.61(3) 1 d D U P A 1
H4A H 0.826778 0.547378 0.044788 0.042 Uiso 0.61(3) 1 calc R U P A 1
C5A C 0.8488(10) 0.6954(6) 0.011(2) 0.041(4) Uani 0.61(3) 1 d D U P A 1
H5A H 0.898318 0.670035 -0.062564 0.049 Uiso 0.61(3) 1 calc R U P A 1
C1B C 0.851(3) 0.750000 -0.010(5) 0.037(7) Uani 0.39(3) 2 d DS TU P A 2
H1B H 0.892335 0.750000 -0.100247 0.044 Uiso 0.39(3) 2 calc R U P A 2
C2B C 0.8300(18) 0.6473(14) 0.036(2) 0.033(6) Uani 0.39(3) 1 d D U P A 2
H2B H 0.880548 0.600774 -0.010059 0.039 Uiso 0.39(3) 1 calc R U P A 2
C3B C 0.7598(16) 0.591(2) 0.127(3) 0.037(6) Uani 0.39(3) 1 d D U P A 2
H3B H 0.763825 0.517720 0.107028 0.044 Uiso 0.39(3) 1 calc R U P A 2
C4B C 0.6857(17) 0.6120(18) 0.239(2) 0.036(6) Uani 0.39(3) 1 d D U P A 2
H4B H 0.660840 0.548061 0.281878 0.043 Uiso 0.39(3) 1 calc R U P A 2
C5B C 0.636(2) 0.6960(7) 0.310(3) 0.033(7) Uani 0.39(3) 1 d D U P A 2
H5B H 0.584576 0.670794 0.381443 0.039 Uiso 0.39(3) 1 calc R U P A 2
C6B C 0.394(3) 0.750000 -0.021(5) 0.018(7) Uani 0.30(3) 2 d S TU P B 4
H6B H 0.336752 0.750001 0.050516 0.022 Uiso 0.30(3) 2 calc R U P B 4
C7B C 0.424(2) 0.646(2) -0.059(3) 0.019(6) Uani 0.30(3) 1 d . U P B 4
H7B H 0.384813 0.593531 -0.007428 0.023 Uiso 0.30(3) 1 calc R U P B 4
C8B C 0.502(3) 0.608(2) -0.159(3) 0.021(6) Uani 0.30(3) 1 d . U P B 4
H8B H 0.502532 0.533709 -0.156295 0.025 Uiso 0.30(3) 1 calc R U P B 4
C9B C 0.578(3) 0.642(3) -0.260(3) 0.022(6) Uani 0.30(3) 1 d . U P B 4
H9B H 0.614825 0.588027 -0.312944 0.026 Uiso 0.30(3) 1 calc R U P B 4
C10B C 0.612(4) 0.750000 -0.301(5) 0.021(7) Uani 0.30(3) 2 d S TU P B 4
H10B H 0.670108 0.750001 -0.370850 0.025 Uiso 0.30(3) 2 calc R U P B 4
C6A C 0.4033(9) 0.6958(11) -0.0384(13) 0.036(4) Uani 0.70(3) 1 d . U P B 3
H6A H 0.349941 0.667353 0.027373 0.044 Uiso 0.70(3) 1 calc R U P B 3
C7A C 0.4632(11) 0.6181(11) -0.1124(17) 0.033(4) Uani 0.70(3) 1 d . U P B 3
H7A H 0.440693 0.549385 -0.084687 0.039 Uiso 0.70(3) 1 calc R U P B 3
C8A C 0.5478(11) 0.6165(11) -0.2167(17) 0.030(3) Uani 0.70(3) 1 d . U P B 3
H8A H 0.568421 0.547182 -0.244236 0.036 Uiso 0.70(3) 1 calc R U P B 3
C9A C 0.6091(11) 0.6927(11) -0.2898(15) 0.032(4) Uani 0.70(3) 1 d . U P B 3
H9A H 0.663125 0.663705 -0.354172 0.039 Uiso 0.70(3) 1 calc R U P B 3
La1 La 0.61570(4) 0.750000 -0.00189(9) 0.02343(16) Uani 1 2 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.025(8) 0.037(11) 0.023(9) 0.000 -0.001(7) 0.000
C2A 0.030(7) 0.029(8) 0.021(6) 0.002(5) -0.007(5) 0.005(6)
C3A 0.029(7) 0.031(6) 0.024(7) 0.002(5) -0.005(6) 0.012(5)
C4A 0.029(7) 0.046(8) 0.031(7) 0.003(6) -0.003(6) 0.016(6)
C5A 0.025(6) 0.060(11) 0.036(7) 0.008(9) -0.003(7) 0.015(7)
C1B 0.032(10) 0.031(14) 0.048(15) 0.000 0.011(11) 0.000
C2B 0.030(9) 0.026(11) 0.043(13) 0.002(7) 0.006(8) 0.000(6)
C3B 0.031(10) 0.037(9) 0.041(12) 0.006(8) 0.004(8) -0.001(7)
C4B 0.031(10) 0.040(11) 0.036(11) 0.009(9) -0.004(8) -0.003(9)
C5B 0.029(11) 0.041(14) 0.028(11) 0.012(12) -0.004(9) -0.005(12)
C6B 0.019(11) 0.016(14) 0.019(13) 0.000 -0.004(11) 0.000
C7B 0.027(10) 0.013(11) 0.018(10) 0.002(7) -0.005(8) 0.002(7)
C8B 0.033(11) 0.016(9) 0.014(10) -0.002(7) 0.000(9) 0.003(8)
C9B 0.035(12) 0.019(11) 0.011(10) -0.004(7) 0.005(9) 0.004(7)
C10B 0.034(14) 0.025(15) 0.005(11) 0.000 0.002(10) 0.000
C6A 0.028(6) 0.046(9) 0.035(7) 0.004(7) 0.000(5) -0.007(7)
C7A 0.029(6) 0.035(6) 0.034(7) 0.003(5) -0.003(5) -0.005(5)
C8A 0.029(6) 0.031(6) 0.029(7) -0.005(5) 0.000(5) 0.002(5)
C9A 0.028(6) 0.042(9) 0.027(6) -0.006(7) 0.001(5) 0.004(6)
La1 0.0210(2) 0.0280(3) 0.0212(2) 0.000 -0.0008(4) 0.000
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A H1A 109.8 8_575 . ?
C2A C1A H1A 109.8 . . ?
C2A C1A C2A 140(2) 8_575 . ?
C2A C1A La1 77.0(12) 8_575 . ?
C2A C1A La1 77.0(12) . . ?
La1 C1A H1A 131.7 . . ?
C1A C2A H2A 110.5 . . ?
C1A C2A La1 75.5(12) . . ?
C3A C2A C1A 139.0(18) . . ?
C3A C2A H2A 110.5 . . ?
C3A C2A La1 77.4(8) . . ?
La1 C2A H2A 131.9 . . ?
C2A C3A H3A 109.5 . . ?
C2A C3A La1 75.3(7) . . ?
C4A C3A C2A 140.9(14) . . ?
C4A C3A H3A 109.5 . . ?
C4A C3A La1 75.7(7) . . ?
La1 C3A H3A 138.4 . . ?
C3A C4A H4A 110.3 . . ?
C3A C4A La1 77.2(7) . . ?
C5A C4A C3A 139.5(14) . . ?
C5A C4A H4A 110.3 . . ?
C5A C4A La1 75.4(7) . . ?
La1 C4A H4A 133.1 . . ?
C4A C5A C5A 140.3(8) . 8_575 ?
C4A C5A H5A 109.8 . . ?
C4A C5A La1 77.5(8) . . ?
C5A C5A H5A 109.8 8_575 . ?
C5A C5A La1 76.24(15) 8_575 . ?
La1 C5A H5A 132.1 . . ?
C2B C1B H1B 110.6 8_575 . ?
C2B C1B H1B 110.6 . . ?
C2B C1B La1 78.9(18) . . ?
C2B C1B La1 78.9(18) 8_575 . ?
La1 C1B H1B 123.3 . . ?
C1B C2B H2B 109.5 . . ?
C1B C2B La1 73.3(18) . . ?
C3B C2B C1B 141(3) . . ?
C3B C2B H2B 109.5 . . ?
C3B C2B La1 75.6(14) . . ?
La1 C2B H2B 143.4 . . ?
C2B C3B H3B 111.4 . . ?
C2B C3B La1 77.1(14) . . ?
C4B C3B C2B 137(2) . . ?
C4B C3B H3B 111.4 . . ?
C4B C3B La1 76.1(14) . . ?
La1 C3B H3B 129.5 . . ?
C3B C4B H4B 109.6 . . ?
C3B C4B C5B 141(2) . . ?
C3B C4B La1 76.6(14) . . ?
C5B C4B H4B 109.6 . . ?
C5B C4B La1 75.2(15) . . ?
La1 C4B H4B 136.3 . . ?
C4B C5B H5B 109.7 . . ?
C4B C5B La1 77.2(15) . . ?
C5B C5B C4B 140.5(13) 8_575 . ?
C5B C5B H5B 109.7 8_575 . ?
C5B C5B La1 76.23(19) 8_575 . ?
La1 C5B H5B 132.9 . . ?
C7B C6B H6B 110.9 8_575 . ?
C7B C6B H6B 110.9 . . ?
C7B C6B C7B 138(4) 8_575 . ?
C7B C6B La1 76(2) . . ?
C7B C6B La1 76(2) 8_575 . ?
La1 C6B H6B 133.6 . . ?
C6B C7B H7B 114.4 . . ?
C6B C7B La1 74(2) . . ?
C8B C7B C6B 131(3) . . ?
C8B C7B H7B 114.4 . . ?
C8B C7B La1 73.1(16) . . ?
La1 C7B H7B 133.2 . . ?
C7B C8B H8B 109.5 . . ?
C7B C8B La1 77.1(16) . . ?
C9B C8B C7B 141(3) . . ?
C9B C8B H8B 109.5 . . ?
C9B C8B La1 77.7(17) . . ?
La1 C8B H8B 131.0 . . ?
C8B C9B H9B 114.9 . . ?
C8B C9B C10B 130(3) . . ?
C8B C9B La1 73.1(16) . . ?
C10B C9B H9B 114.9 . . ?
C10B C9B La1 72(2) . . ?
La1 C9B H9B 135.0 . . ?
C9B C10B C9B 136(4) 8_575 . ?
C9B C10B H10B 111.8 . . ?
C9B C10B H10B 111.8 8_575 . ?
C9B C10B La1 76(2) . . ?
C9B C10B La1 76(2) 8_575 . ?
La1 C10B H10B 130.4 . . ?
C6A C6A H6A 112.5 8_575 . ?
C6A C6A C7A 135.1(8) 8_575 . ?
C6A C6A La1 75.2(3) 8_575 . ?
C7A C6A H6A 112.5 . . ?
C7A C6A La1 74.8(6) . . ?
La1 C6A H6A 132.7 . . ?
C6A C7A H7A 112.1 . . ?
C6A C7A La1 75.2(7) . . ?
C8A C7A C6A 135.8(12) . . ?
C8A C7A H7A 112.1 . . ?
C8A C7A La1 75.3(7) . . ?
La1 C7A H7A 132.6 . . ?
C7A C8A H8A 112.6 . . ?
C7A C8A La1 74.8(7) . . ?
C9A C8A C7A 134.8(13) . . ?
C9A C8A H8A 112.6 . . ?
C9A C8A La1 74.5(7) . . ?
La1 C8A H8A 133.6 . . ?
C8A C9A C9A 134.3(8) . 8_575 ?
C8A C9A H9A 112.8 . . ?
C8A C9A La1 75.6(8) . . ?
C9A C9A H9A 112.8 8_575 . ?
C9A C9A La1 74.2(3) 8_575 . ?
La1 C9A H9A 132.1 . . ?
C8B La1 C6B 56.7(9) . . ?
C8B La1 C6B 56.7(9) 8_575 . ?
C8B La1 C10B 57.5(9) . . ?
C8B La1 C10B 57.5(9) 8_575 . ?
C8B La1 C9A 45.1(7) 8_575 8_575 ?
C8B La1 C9A 70.1(8) . 8_575 ?
C10B La1 C6B 85.3(14) . . ?
C10B La1 C9A 15.8(3) . 8_575 ?
C6A La1 C8A 77.3(4) 8_575 . ?
C6A La1 C8A 57.2(4) . . ?
C7A La1 C6A 30.1(4) . . ?
C7A La1 C6A 56.9(5) 8_575 . ?
C7A La1 C8A 85.3(4) 8_575 . ?
C7A La1 C8A 29.9(3) . . ?
C8A La1 C8A 78.1(6) 8_575 . ?
C9A La1 C6A 77.6(4) . . ?
C9A La1 C6A 85.6(4) 8_575 . ?
C9A La1 C7A 57.0(4) . . ?
C9A La1 C7A 78.2(4) 8_575 . ?
C9A La1 C8A 58.4(5) 8_575 . ?
C9A La1 C8A 29.9(4) . . ?
C9A La1 C9A 31.5(6) . 8_575 ?
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
C1A H1A 0.9500 . ?
C1A C2A 1.398(12) . ?
C1A C2A 1.398(12) 8_575 ?
C1A La1 2.93(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.394(12) . ?
C2A La1 2.944(14) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.386(12) . ?
C3A La1 2.971(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.380(12) . ?
C4A La1 2.952(13) . ?
C5A C5A 1.392(15) 8_575 ?
C5A H5A 0.9500 . ?
C5A La1 2.927(13) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.397(15) . ?
C1B C2B 1.397(15) 8_575 ?
C1B La1 2.87(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.385(15) . ?
C2B La1 2.94(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.377(15) . ?
C3B La1 2.92(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.386(15) . ?
C4B La1 2.91(2) . ?
C5B C5B 1.376(17) 8_575 ?
C5B H5B 0.9500 . ?
C5B La1 2.89(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.41(3) . ?
C6B C7B 1.41(3) 8_575 ?
C6B La1 2.71(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.39(4) . ?
C7B La1 2.73(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.36(4) . ?
C8B La1 2.68(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.48(4) . ?
C9B La1 2.73(3) . ?
C10B H10B 0.9500 . ?
C10B La1 2.68(4) . ?
C6A C6A 1.38(3) 8_575 ?
C6A H6A 0.9500 . ?
C6A C7A 1.399(18) . ?
C6A La1 2.699(11) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.393(16) . ?
C7A La1 2.694(12) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(17) . ?
C8A La1 2.700(13) . ?
C9A C9A 1.46(3) 8_575 ?
C9A H9A 0.9500 . ?
C9A La1 2.686(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A -6(3) . . . . ?
C1A C2A C3A La1 -50(2) . . . . ?
C2A C1A C2A C3A 0(5) 8_575 . . . ?
C2A C1A C2A La1 -50(3) 8_575 . . . ?
C2A C3A C4A C5A 5(3) . . . . ?
C2A C3A C4A La1 -43.3(18) . . . . ?
C3A C4A C5A C5A 1(3) . . . 8_575 ?
C3A C4A C5A La1 -49.0(18) . . . . ?
C1B C2B C3B C4B -14(6) . . . . ?
C1B C2B C3B La1 38(4) . . . . ?
C2B C1B C2B C3B 20(9) 8_575 . . . ?
C2B C1B C2B La1 58(5) 8_575 . . . ?
C2B C3B C4B C5B 8(6) . . . . ?
C2B C3B C4B La1 53(3) . . . . ?
C3B C4B C5B C5B -3(5) . . . 8_575 ?
C3B C4B C5B La1 46(3) . . . . ?
C6B C7B C8B C9B -1(6) . . . . ?
C6B C7B C8B La1 50(3) . . . . ?
C7B C6B C7B C8B -1(8) 8_575 . . . ?
C7B C6B C7B La1 48(5) 8_575 . . . ?
C7B C8B C9B C10B 3(6) . . . . ?
C7B C8B C9B La1 51(4) . . . . ?
C8B C9B C10B C9B -4(8) . . . 8_575 ?
C8B C9B C10B La1 48(3) . . . . ?
C6A C6A C7A C8A 0(2) 8_575 . . . ?
C6A C6A C7A La1 49.6(7) 8_575 . . . ?
C6A C7A C8A C9A 1(2) . . . . ?
C6A C7A C8A La1 49.5(14) . . . . ?
C7A C8A C9A C9A -1(2) . . . 8_575 ?
C7A C8A C9A La1 48.7(14) . . . . ?
La1 C1A C2A C3A 50(2) . . . . ?
La1 C2A C3A C4A 43.4(18) . . . . ?
La1 C3A C4A C5A 48.5(18) . . . . ?
La1 C4A C5A C5A 49.5(10) . . . 8_575 ?
La1 C1B C2B C3B -39(4) . . . . ?
La1 C2B C3B C4B -52(3) . . . . ?
La1 C3B C4B C5B -45(3) . . . . ?
La1 C4B C5B C5B -48.7(17) . . . 8_575 ?
La1 C6B C7B C8B -49(3) . . . . ?
La1 C7B C8B C9B -51(4) . . . . ?
La1 C8B C9B C10B -48(3) . . . . ?
La1 C9B C10B C9B -52(5) . . . 8_575 ?
La1 C6A C7A C8A -49.6(14) . . . . ?
La1 C7A C8A C9A -48.6(14) . . . . ?
La1 C8A C9A C9A -50.0(7) . . . 8_575 ?