# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2370451'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Sm'
_chemical_formula_sum            'C18 H18 Sm'
_chemical_formula_weight         384.67
_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'
Sm Sm -0.1638 3.4418 '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                   7.3830(16)
_cell_length_b                   9.1133(11)
_cell_length_c                   11.059(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.630(16)
_cell_angle_gamma                90
_cell_volume                     735.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1487
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9911
_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         26.004
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      '1033 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                885
_reflns_number_total             1448
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         5.142
_refine_diff_density_min         -2.660
_refine_diff_density_rms         0.400
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      0.843
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C2A, C2B}
{C3A, C3B}
{C4A, C4B}
{C5A, C5B}
{C6A, C6B}
{C7A, C7B}
{C8A, C8B}
{C9A, C9B}
3. Restrained distances
 C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A \\sim C5A-C6A \\sim C6A-C7A
\\sim C7A-C8A \\sim C8A-C9A
 \\sim C9A-C1A
 with sigma of 0.02
 C1B-C2B \\sim C2B-C3B \\sim C3B-C4B \\sim C4B-C5B \\sim C5B-C6B \\sim C6B-C7B
\\sim C7B-C8B \\sim C8B-C9B
 \\sim C9B-C1B
 with sigma of 0.02
 C1C-C2C \\sim C2C-C3C \\sim C3C-C4C \\sim C4C-C5C \\sim C5C-C6C \\sim C6C-C7C
\\sim C7C-C8C \\sim C8C-C9C
 \\sim C9C-C1C
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C2A \\sim C2B \\sim C2C \\sim C3A \\sim C3B \\sim
C3C \\sim C4A \\sim C4B \\sim C4C \\sim C5A \\sim C5B \\sim C5C \\sim C6A \\sim
C6B \\sim C6C \\sim C7A \\sim C7B \\sim C7C \\sim C8A \\sim C8B \\sim C8C \\sim
C9A \\sim C9B \\sim C9C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C6A) = Uanis(C6B)
Uanis(C5A) = Uanis(C5B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C9A) = Uanis(C9B)
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C2A, C2B, C2C, C3A, C3B, C3C, C4A, C4B, C4C, C5A, C5B, C5C,
 C6A, C6B, C6C, C7A, C7B, C7C, C8A, C8B, C8C, C9A, C9B, C9C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(C1A)+Sof(H1A)+Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4A)+
 Sof(C5A)+Sof(H5A)+Sof(C6A)+Sof(H6A)+Sof(C7A)+Sof(H7A)+Sof(C8A)+Sof(H8A)+
 Sof(C9A)+Sof(H9A)]+1*[Sof(C1B)+Sof(H1B)+Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+
 Sof(C4B)+Sof(H4B)+Sof(C5B)+Sof(H5B)+Sof(C6B)+Sof(H6B)+Sof(C7B)+Sof(H7B)+
 Sof(C8B)+Sof(H8B)+Sof(C9B)+Sof(H9B)]+1*[Sof(C1C)+Sof(H1C)+Sof(C2C)+Sof(H2C)+
 Sof(C3C)+Sof(H3C)+Sof(C4C)+Sof(H4C)+Sof(C5C)+Sof(H5C)+Sof(C6C)+Sof(H6C)+
 Sof(C7C)+Sof(H7C)+Sof(C8C)+Sof(H8C)+Sof(C9C)+Sof(H9C)]=1 with esd of 0.00001
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=
 Sof(C9B)=Sof(H9B)=FVAR(2)
 Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C4C)=Sof(H4C)=
 Sof(C5C)=Sof(H5C)=Sof(C6C)=Sof(H6C)=Sof(C7C)=Sof(H7C)=Sof(C8C)=Sof(H8C)=
 Sof(C9C)=Sof(H9C)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C2A(H2A), C2B(H2B), C2C(H2C), C3A(H3A),
 C3B(H3B), C3C(H3C), C4A(H4A), C4B(H4B), C4C(H4C), C5A(H5A), C5B(H5B), C5C(H5C),
  C6A(H6A), C6B(H6B), C6C(H6C), C7A(H7A), C7B(H7B), C7C(H7C), C8A(H8A),
 C8B(H8B), C8C(H8C), C9A(H9A), C9B(H9B), C9C(H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.000000 0.000000 0.000000 0.0405(5) Uani 1 2 d S . P . .
C1A C -0.024(6) -0.029(6) -0.259(5) 0.059(8) Uani 0.332(3) 1 d D U P A 1
H1A H 0.018865 0.037734 -0.313431 0.071 Uiso 0.332(3) 1 calc R U P A 1
C1B C -0.085(5) -0.125(5) -0.225(7) 0.069(8) Uani 0.179(3) 1 d D U P A 2
H1B H -0.142826 -0.218127 -0.223116 0.083 Uiso 0.179(3) 1 calc R U P A 2
C1C C 0.156(5) 0.280(5) -0.026(3) 0.067(9) Uani 0.489(3) 1 d D U P A 3
H1C H 0.172607 0.316814 -0.103511 0.080 Uiso 0.489(3) 1 calc R U P A 3
C2A C 0.104(5) -0.131(5) -0.209(3) 0.070(6) Uani 0.332(3) 1 d D U P A 1
H2A H 0.198334 -0.128909 -0.258708 0.084 Uiso 0.332(3) 1 calc R U P A 1
C2B C 0.104(5) -0.131(5) -0.209(3) 0.070(6) Uani 0.179(3) 1 d D U P A 2
H2B H 0.182516 -0.074751 -0.251760 0.084 Uiso 0.179(3) 1 calc R U P A 2
C2C C 0.307(5) 0.201(5) 0.028(4) 0.070(9) Uani 0.489(3) 1 d D U P A 3
H2C H 0.409118 0.220053 -0.012586 0.084 Uiso 0.489(3) 1 calc R U P A 3
C3A C 0.154(4) -0.233(4) -0.120(4) 0.064(6) Uani 0.332(3) 1 d D U P A 1
H3A H 0.274632 -0.268190 -0.123357 0.077 Uiso 0.332(3) 1 calc R U P A 1
C3B C 0.154(4) -0.233(4) -0.120(4) 0.064(6) Uani 0.179(3) 1 d D U P A 2
H3B H 0.274632 -0.268190 -0.123357 0.077 Uiso 0.179(3) 1 calc R U P A 2
C3C C 0.355(5) 0.101(4) 0.123(4) 0.073(9) Uani 0.489(3) 1 d D U P A 3
H3C H 0.483463 0.083999 0.136797 0.087 Uiso 0.489(3) 1 calc R U P A 3
C4A C 0.080(4) -0.299(4) -0.028(4) 0.058(6) Uani 0.332(3) 1 d D U P A 1
H4A H 0.166616 -0.358712 0.022363 0.069 Uiso 0.332(3) 1 calc R U P A 1
C4B C 0.080(4) -0.299(4) -0.028(4) 0.058(6) Uani 0.179(3) 1 d D U P A 2
H4B H 0.166616 -0.358712 0.022363 0.069 Uiso 0.179(3) 1 calc R U P A 2
C4C C 0.268(7) 0.019(4) 0.204(5) 0.080(10) Uani 0.489(3) 1 d D U P A 3
H4C H 0.342253 -0.063888 0.229123 0.096 Uiso 0.489(3) 1 calc R U P A 3
C5A C -0.089(4) -0.300(4) 0.010(3) 0.053(6) Uani 0.332(3) 1 d D U P A 1
H5A H -0.089439 -0.378673 0.066627 0.063 Uiso 0.332(3) 1 calc R U P A 1
C5B C -0.089(4) -0.300(4) 0.010(3) 0.053(6) Uani 0.179(3) 1 d D U P A 2
H5B H -0.089439 -0.378673 0.066627 0.063 Uiso 0.179(3) 1 calc R U P A 2
C5C C 0.113(5) 0.012(3) 0.262(3) 0.053(7) Uani 0.489(3) 1 d D U P A 3
H5C H 0.127750 -0.055183 0.328551 0.063 Uiso 0.489(3) 1 calc R U P A 3
C6A C -0.258(5) -0.233(3) -0.001(3) 0.049(5) Uani 0.332(3) 1 d D U P A 1
H6A H -0.328900 -0.271388 0.056893 0.059 Uiso 0.332(3) 1 calc R U P A 1
C6B C -0.258(5) -0.233(3) -0.001(3) 0.049(5) Uani 0.179(3) 1 d D U P A 2
H6B H -0.328900 -0.271388 0.056893 0.059 Uiso 0.179(3) 1 calc R U P A 2
C6C C -0.058(4) 0.079(3) 0.247(3) 0.047(6) Uani 0.489(3) 1 d D U P A 3
H6C H -0.129316 0.039386 0.303478 0.057 Uiso 0.489(3) 1 calc R U P A 3
C7A C -0.352(4) -0.126(3) -0.071(3) 0.049(5) Uani 0.332(3) 1 d D U P A 1
H7A H -0.465498 -0.107139 -0.043694 0.058 Uiso 0.332(3) 1 calc R U P A 1
C7B C -0.352(4) -0.126(3) -0.071(3) 0.049(5) Uani 0.179(3) 1 d D U P A 2
H7B H -0.465498 -0.107139 -0.043694 0.058 Uiso 0.179(3) 1 calc R U P A 2
C7C C -0.159(4) 0.186(3) 0.175(3) 0.036(5) Uani 0.489(3) 1 d D U P A 3
H7C H -0.275079 0.199845 0.200024 0.043 Uiso 0.489(3) 1 calc R U P A 3
C8A C -0.332(5) -0.039(4) -0.169(3) 0.055(5) Uani 0.332(3) 1 d D U P A 1
H8A H -0.439592 0.017183 -0.193239 0.066 Uiso 0.332(3) 1 calc R U P A 1
C8B C -0.332(5) -0.039(4) -0.169(3) 0.055(5) Uani 0.179(3) 1 d D U P A 2
H8B H -0.439592 0.017183 -0.193239 0.066 Uiso 0.179(3) 1 calc R U P A 2
C8C C -0.138(4) 0.278(3) 0.078(3) 0.041(6) Uani 0.489(3) 1 d D U P A 3
H8C H -0.249125 0.331000 0.054911 0.049 Uiso 0.489(3) 1 calc R U P A 3
C9A C -0.203(5) -0.008(3) -0.243(4) 0.062(6) Uani 0.332(3) 1 d D U P A 1
H9A H -0.259595 0.051598 -0.308564 0.074 Uiso 0.332(3) 1 calc R U P A 1
C9B C -0.203(5) -0.008(3) -0.243(4) 0.062(6) Uani 0.179(3) 1 d D U P A 2
H9B H -0.196942 0.075069 -0.294338 0.074 Uiso 0.179(3) 1 calc R U P A 2
C9C C -0.011(5) 0.320(5) 0.004(2) 0.056(8) Uani 0.489(3) 1 d D U P A 3
H9C H -0.054788 0.404606 -0.041822 0.068 Uiso 0.489(3) 1 calc R U P A 3


_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
Sm1 C1A 2.85(5) 3 ?
Sm1 C1A 2.85(5) . ?
Sm1 C1B 2.72(7) . ?
Sm1 C1B 2.72(7) 3 ?
Sm1 C1C 2.83(4) 3 ?
Sm1 C1C 2.83(4) . ?
Sm1 C2A 2.81(3) . ?
Sm1 C2A 2.81(3) 3 ?
Sm1 C2B 2.81(3) . ?
Sm1 C2C 2.89(4) 3 ?
Sm1 C2C 2.89(4) . ?
Sm1 C3A 2.83(3) . ?
Sm1 C3A 2.83(3) 3 ?
Sm1 C3B 2.83(3) . ?
Sm1 C3C 2.92(3) . ?
Sm1 C3C 2.92(3) 3 ?
Sm1 C4A 2.82(3) . ?
Sm1 C4A 2.82(3) 3 ?
Sm1 C4B 2.82(3) . ?
Sm1 C4C 2.77(6) . ?
Sm1 C4C 2.77(6) 3 ?
Sm1 C5A 2.82(3) . ?
Sm1 C5A 2.82(3) 3 ?
Sm1 C5B 2.82(3) . ?
Sm1 C5C 2.90(4) . ?
Sm1 C5C 2.90(4) 3 ?
Sm1 C6A 2.85(3) 3 ?
Sm1 C6A 2.85(3) . ?
Sm1 C6B 2.85(3) . ?
Sm1 C6C 2.92(3) . ?
Sm1 C6C 2.92(3) 3 ?
Sm1 C7A 2.84(3) . ?
Sm1 C7A 2.84(3) 3 ?
Sm1 C7B 2.84(3) . ?
Sm1 C7C 2.95(2) . ?
Sm1 C7C 2.95(2) 3 ?
Sm1 C8A 2.87(3) 3 ?
Sm1 C8A 2.87(3) . ?
Sm1 C8B 2.87(3) . ?
Sm1 C8C 2.92(3) . ?
Sm1 C8C 2.92(3) 3 ?
Sm1 C9A 2.87(4) 3 ?
Sm1 C9A 2.87(4) . ?
Sm1 C9B 2.87(4) . ?
Sm1 C9C 2.92(4) 3 ?
Sm1 C9C 2.92(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(17) . ?
C1A C9A 1.370(17) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.376(18) . ?
C1B C9B 1.378(18) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.385(16) . ?
C1C C9C 1.373(16) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.367(13) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.367(13) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.397(16) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.369(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.369(13) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.394(17) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.376(13) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(13) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.395(17) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.380(13) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.380(13) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.386(17) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.365(13) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.365(13) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.402(15) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.374(13) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.374(13) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.384(15) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.372(13) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.372(13) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.391(16) . ?
C9A H9A 0.9500 . ?
C9B H9B 0.9500 . ?
C9C H9C 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
C1A Sm1 C1A 180.0 . 3 ?
C1A Sm1 C2C 95.6(12) 3 3 ?
C1A Sm1 C2C 84.4(12) . 3 ?
C1A Sm1 C3C 114.6(9) 3 3 ?
C1A Sm1 C3C 65.4(9) . 3 ?
C1A Sm1 C5C 166.7(7) 3 3 ?
C1A Sm1 C5C 13.3(7) . 3 ?
C1A Sm1 C6C 14.9(6) . 3 ?
C1A Sm1 C6C 165.1(6) 3 3 ?
C1A Sm1 C7C 42.1(7) . 3 ?
C1A Sm1 C7C 137.9(7) 3 3 ?
C1A Sm1 C8A 54.3(7) . . ?
C1A Sm1 C8A 54.2(7) 3 3 ?
C1A Sm1 C8A 125.7(7) 3 . ?
C1A Sm1 C8A 125.8(7) . 3 ?
C1A Sm1 C8C 114.1(9) 3 3 ?
C1A Sm1 C8C 65.9(9) . 3 ?
C1A Sm1 C9A 152.3(4) 3 . ?
C1A Sm1 C9A 152.3(4) . 3 ?
C1A Sm1 C9A 27.7(4) . . ?
C1A Sm1 C9A 27.7(4) 3 3 ?
C1A Sm1 C9C 96.4(11) 3 3 ?
C1A Sm1 C9C 83.6(11) . 3 ?
C1B Sm1 C2B 28.7(5) . . ?
C1B Sm1 C2B 151.3(5) 3 . ?
C1B Sm1 C3B 46.4(8) . . ?
C1B Sm1 C3B 133.6(8) 3 . ?
C1B Sm1 C4B 118.8(11) 3 . ?
C1B Sm1 C4B 61.2(11) . . ?
C1B Sm1 C5B 66.9(13) . . ?
C1B Sm1 C5B 113.1(13) 3 . ?
C1B Sm1 C6B 67.9(12) . . ?
C1B Sm1 C6B 112.1(12) 3 . ?
C1B Sm1 C7B 60.2(10) . . ?
C1B Sm1 C7B 119.8(10) 3 . ?
C1B Sm1 C8B 45.3(9) . . ?
C1B Sm1 C8B 134.7(9) 3 . ?
C1B Sm1 C9B 151.7(5) 3 . ?
C1B Sm1 C9B 28.3(5) . . ?
C1B Sm1 C9C 115.4(12) 3 3 ?
C1B Sm1 C9C 64.6(12) . 3 ?
C1C Sm1 C2C 152.0(4) 3 . ?
C1C Sm1 C2C 28.0(4) . . ?
C1C Sm1 C3C 54.0(7) . . ?
C1C Sm1 C3C 126.0(7) 3 . ?
C1C Sm1 C5C 89.7(10) 3 . ?
C1C Sm1 C5C 90.3(10) . . ?
C1C Sm1 C6C 89.4(9) . . ?
C1C Sm1 C6C 90.6(9) 3 . ?
C1C Sm1 C7C 75.7(8) . . ?
C1C Sm1 C7C 104.3(8) 3 . ?
C1C Sm1 C8C 53.9(6) . . ?
C1C Sm1 C8C 126.1(6) 3 . ?
C1C Sm1 C9C 27.6(4) . . ?
C1C Sm1 C9C 152.4(4) . 3 ?
C1C Sm1 C9C 27.6(4) 3 3 ?
C1C Sm1 C9C 152.4(4) 3 . ?
C2A Sm1 C1A 28.1(4) . . ?
C2A Sm1 C1A 151.9(4) . 3 ?
C2A Sm1 C1A 151.9(4) 3 . ?
C2A Sm1 C1A 28.1(4) 3 3 ?
C2A Sm1 C1C 82.2(9) . 3 ?
C2A Sm1 C1C 97.8(9) 3 3 ?
C2A Sm1 C2A 180.0 3 . ?
C2A Sm1 C2C 92.9(10) 3 3 ?
C2A Sm1 C2C 87.1(10) . 3 ?
C2A Sm1 C3A 152.0(3) 3 . ?
C2A Sm1 C3A 28.0(3) . . ?
C2A Sm1 C3A 28.0(3) 3 3 ?
C2A Sm1 C3A 152.0(3) . 3 ?
C2A Sm1 C3C 79.5(9) . 3 ?
C2A Sm1 C3C 100.5(9) 3 3 ?
C2A Sm1 C4A 54.0(6) 3 3 ?
C2A Sm1 C4A 126.0(6) . 3 ?
C2A Sm1 C4A 54.0(6) . . ?
C2A Sm1 C4A 126.0(6) 3 . ?
C2A Sm1 C5A 73.5(8) 3 3 ?
C2A Sm1 C5A 73.5(8) . . ?
C2A Sm1 C5A 106.5(8) 3 . ?
C2A Sm1 C5A 106.5(8) . 3 ?
C2A Sm1 C5C 140.2(7) 3 3 ?
C2A Sm1 C5C 39.8(7) . 3 ?
C2A Sm1 C6A 86.9(9) . . ?
C2A Sm1 C6A 93.1(9) . 3 ?
C2A Sm1 C6A 93.1(9) 3 . ?
C2A Sm1 C6A 86.9(9) 3 3 ?
C2A Sm1 C6C 166.4(6) 3 3 ?
C2A Sm1 C6C 13.6(6) . 3 ?
C2A Sm1 C7A 92.8(9) . 3 ?
C2A Sm1 C7A 87.2(9) 3 3 ?
C2A Sm1 C7A 87.2(9) . . ?
C2A Sm1 C7A 92.8(9) 3 . ?
C2A Sm1 C7C 165.9(5) 3 3 ?
C2A Sm1 C7C 14.1(6) . 3 ?
C2A Sm1 C8A 106.1(8) . 3 ?
C2A Sm1 C8A 106.1(8) 3 . ?
C2A Sm1 C8A 73.9(8) . . ?
C2A Sm1 C8A 73.9(8) 3 3 ?
C2A Sm1 C8C 40.1(6) . 3 ?
C2A Sm1 C8C 139.9(6) 3 3 ?
C2A Sm1 C9A 52.2(6) . . ?
C2A Sm1 C9A 127.8(6) . 3 ?
C2A Sm1 C9A 127.8(6) 3 . ?
C2A Sm1 C9A 52.2(6) 3 3 ?
C2A Sm1 C9C 63.4(8) . 3 ?
C2A Sm1 C9C 116.6(8) 3 3 ?
C2B Sm1 C3B 28.0(3) . . ?
C2B Sm1 C4B 54.0(6) . . ?
C2B Sm1 C5B 73.5(8) . . ?
C2B Sm1 C6B 86.9(9) . . ?
C2B Sm1 C7B 87.2(9) . . ?
C2B Sm1 C8B 73.9(8) . . ?
C2B Sm1 C9B 52.2(6) . . ?
C2B Sm1 C9C 63.4(8) . 3 ?
C2C Sm1 C2C 180.0 3 . ?
C2C Sm1 C3C 27.8(4) . . ?
C2C Sm1 C3C 152.2(4) 3 . ?
C2C Sm1 C5C 103.5(9) 3 . ?
C2C Sm1 C5C 76.5(9) . . ?
C2C Sm1 C6C 92.0(10) 3 . ?
C2C Sm1 C6C 88.0(10) . . ?
C2C Sm1 C7C 93.0(10) 3 . ?
C2C Sm1 C7C 87.0(10) . . ?
C2C Sm1 C8C 106.2(9) 3 . ?
C2C Sm1 C8C 73.8(9) . . ?
C2C Sm1 C9C 52.4(7) 3 3 ?
C2C Sm1 C9C 127.6(7) 3 . ?
C2C Sm1 C9C 52.4(7) . . ?
C2C Sm1 C9C 127.6(7) . 3 ?
C3A Sm1 C1A 55.1(7) 3 3 ?
C3A Sm1 C1A 124.9(7) . 3 ?
C3A Sm1 C1A 55.1(7) . . ?
C3A Sm1 C1A 124.9(7) 3 . ?
C3A Sm1 C2C 99.2(10) 3 3 ?
C3A Sm1 C2C 80.8(10) . 3 ?
C3A Sm1 C3A 180.0 . 3 ?
C3A Sm1 C3C 86.6(9) . 3 ?
C3A Sm1 C3C 93.4(9) 3 3 ?
C3A Sm1 C5C 65.0(8) . 3 ?
C3A Sm1 C5C 115.0(8) 3 3 ?
C3A Sm1 C6A 104.1(8) 3 . ?
C3A Sm1 C6A 104.1(8) . 3 ?
C3A Sm1 C6A 75.9(8) 3 3 ?
C3A Sm1 C6A 75.9(8) . . ?
C3A Sm1 C6C 138.6(6) 3 3 ?
C3A Sm1 C6C 41.4(6) . 3 ?
C3A Sm1 C7A 88.9(8) . . ?
C3A Sm1 C7A 91.1(8) 3 . ?
C3A Sm1 C7A 88.9(8) 3 3 ?
C3A Sm1 C7A 91.1(8) . 3 ?
C3A Sm1 C7C 14.7(5) . 3 ?
C3A Sm1 C7C 165.3(5) 3 3 ?
C3A Sm1 C8A 92.0(9) . 3 ?
C3A Sm1 C8A 88.0(9) 3 3 ?
C3A Sm1 C8A 88.0(9) . . ?
C3A Sm1 C8A 92.0(9) 3 . ?
C3A Sm1 C8C 167.2(5) 3 3 ?
C3A Sm1 C8C 12.8(5) . 3 ?
C3A Sm1 C9A 105.5(8) . 3 ?
C3A Sm1 C9A 105.5(8) 3 . ?
C3A Sm1 C9A 74.5(8) 3 3 ?
C3A Sm1 C9A 74.5(8) . . ?
C3A Sm1 C9C 140.4(6) 3 3 ?
C3A Sm1 C9C 39.6(6) . 3 ?
C3B Sm1 C6B 75.9(8) . . ?
C3B Sm1 C7B 88.9(8) . . ?
C3B Sm1 C8B 88.0(9) . . ?
C3B Sm1 C9B 74.5(8) . . ?
C3B Sm1 C9C 39.6(6) . 3 ?
C3C Sm1 C6C 105.6(8) 3 . ?
C3C Sm1 C6C 74.4(8) . . ?
C3C Sm1 C7C 85.9(9) . . ?
C3C Sm1 C7C 94.1(9) 3 . ?
C3C Sm1 C9C 107.2(8) . 3 ?
C3C Sm1 C9C 72.8(8) 3 3 ?
C3C Sm1 C9C 107.2(8) 3 . ?
C3C Sm1 C9C 72.8(8) . . ?
C4A Sm1 C1A 102.6(10) 3 . ?
C4A Sm1 C1A 102.6(10) . 3 ?
C4A Sm1 C1A 77.4(10) 3 3 ?
C4A Sm1 C1A 77.4(10) . . ?
C4A Sm1 C1C 140.0(6) 3 3 ?
C4A Sm1 C1C 40.0(6) . 3 ?
C4A Sm1 C2C 116.7(8) 3 3 ?
C4A Sm1 C2C 63.3(8) . 3 ?
C4A Sm1 C3A 28.0(3) 3 3 ?
C4A Sm1 C3A 152.0(3) 3 . ?
C4A Sm1 C3A 28.0(3) . . ?
C4A Sm1 C3A 152.0(3) . 3 ?
C4A Sm1 C3C 80.4(9) . 3 ?
C4A Sm1 C3C 99.6(9) 3 3 ?
C4A Sm1 C4A 180.0 . 3 ?
C4A Sm1 C5A 28.3(3) . . ?
C4A Sm1 C5A 151.7(3) . 3 ?
C4A Sm1 C5A 151.7(3) 3 . ?
C4A Sm1 C5A 28.3(3) 3 3 ?
C4A Sm1 C5C 96.4(9) 3 3 ?
C4A Sm1 C5C 83.6(9) . 3 ?
C4A Sm1 C6A 124.7(6) 3 . ?
C4A Sm1 C6A 124.7(6) . 3 ?
C4A Sm1 C6A 55.3(6) . . ?
C4A Sm1 C6A 55.3(6) 3 3 ?
C4A Sm1 C6C 113.8(7) 3 3 ?
C4A Sm1 C6C 66.2(7) . 3 ?
C4A Sm1 C7A 77.0(8) . . ?
C4A Sm1 C7A 102.9(8) 3 . ?
C4A Sm1 C7A 77.1(8) 3 3 ?
C4A Sm1 C7A 102.9(8) . 3 ?
C4A Sm1 C7C 42.2(6) . 3 ?
C4A Sm1 C7C 137.8(6) 3 3 ?
C4A Sm1 C8A 91.0(10) 3 . ?
C4A Sm1 C8A 91.0(10) . 3 ?
C4A Sm1 C8A 89.0(10) . . ?
C4A Sm1 C8A 89.0(10) 3 3 ?
C4A Sm1 C8C 164.5(5) 3 3 ?
C4A Sm1 C8C 15.5(5) . 3 ?
C4A Sm1 C9A 92.1(9) 3 . ?
C4A Sm1 C9A 87.9(9) . . ?
C4A Sm1 C9A 87.9(9) 3 3 ?
C4A Sm1 C9A 92.1(9) . 3 ?
C4A Sm1 C9C 167.4(5) 3 3 ?
C4A Sm1 C9C 12.6(5) . 3 ?
C4B Sm1 C3B 28.0(3) . . ?
C4B Sm1 C5B 28.3(3) . . ?
C4B Sm1 C6B 55.3(6) . . ?
C4B Sm1 C7B 77.0(8) . . ?
C4B Sm1 C8B 89.0(10) . . ?
C4B Sm1 C9B 87.9(9) . . ?
C4B Sm1 C9C 12.6(5) . 3 ?
C4C Sm1 C1C 103.0(9) 3 . ?
C4C Sm1 C1C 77.0(9) . . ?
C4C Sm1 C2C 54.7(7) . . ?
C4C Sm1 C2C 125.3(7) 3 . ?
C4C Sm1 C3C 151.8(4) 3 . ?
C4C Sm1 C3C 28.2(4) . . ?
C4C Sm1 C5C 151.6(4) 3 . ?
C4C Sm1 C5C 28.4(4) . . ?
C4C Sm1 C6C 126.2(7) 3 . ?
C4C Sm1 C6C 53.8(7) . . ?
C4C Sm1 C7C 105.4(8) 3 . ?
C4C Sm1 C7C 74.6(8) . . ?
C4C Sm1 C8C 93.3(10) 3 . ?
C4C Sm1 C8C 86.7(10) . . ?
C4C Sm1 C9C 93.2(10) . 3 ?
C4C Sm1 C9C 86.8(10) . . ?
C4C Sm1 C9C 86.8(10) 3 3 ?
C4C Sm1 C9C 93.2(10) 3 . ?
C5A Sm1 C1A 91.8(12) 3 . ?
C5A Sm1 C1A 88.2(12) . . ?
C5A Sm1 C1A 88.2(12) 3 3 ?
C5A Sm1 C1A 91.8(12) . 3 ?
C5A Sm1 C1C 11.7(6) . 3 ?
C5A Sm1 C1C 168.3(6) 3 3 ?
C5A Sm1 C2C 37.6(8) . 3 ?
C5A Sm1 C2C 142.4(8) 3 3 ?
C5A Sm1 C3A 53.4(6) 3 3 ?
C5A Sm1 C3A 126.6(6) . 3 ?
C5A Sm1 C3A 126.6(6) 3 . ?
C5A Sm1 C3A 53.4(6) . . ?
C5A Sm1 C3C 119.0(8) 3 3 ?
C5A Sm1 C3C 61.0(8) . 3 ?
C5A Sm1 C5A 180.0 3 . ?
C5A Sm1 C5C 88.3(10) . 3 ?
C5A Sm1 C5C 91.7(10) 3 3 ?
C5A Sm1 C6A 151.8(3) . 3 ?
C5A Sm1 C6A 28.2(3) . . ?
C5A Sm1 C6A 151.8(3) 3 . ?
C5A Sm1 C6A 28.2(3) 3 3 ?
C5A Sm1 C6C 97.7(9) 3 3 ?
C5A Sm1 C6C 82.3(9) . 3 ?
C5A Sm1 C7A 126.2(6) 3 . ?
C5A Sm1 C7A 126.2(6) . 3 ?
C5A Sm1 C7A 53.8(6) . . ?
C5A Sm1 C7A 53.8(6) 3 3 ?
C5A Sm1 C7C 65.5(7) . 3 ?
C5A Sm1 C7C 114.5(7) 3 3 ?
C5A Sm1 C8A 105.9(9) 3 . ?
C5A Sm1 C8A 105.9(9) . 3 ?
C5A Sm1 C8A 74.1(9) . . ?
C5A Sm1 C8A 74.1(9) 3 3 ?
C5A Sm1 C8C 137.6(6) 3 3 ?
C5A Sm1 C8C 42.4(6) . 3 ?
C5A Sm1 C9A 94.5(9) . 3 ?
C5A Sm1 C9A 94.5(9) 3 . ?
C5A Sm1 C9A 85.5(9) . . ?
C5A Sm1 C9A 85.5(9) 3 3 ?
C5A Sm1 C9C 15.9(5) . 3 ?
C5A Sm1 C9C 164.1(5) 3 3 ?
C5B Sm1 C3B 53.4(6) . . ?
C5B Sm1 C6B 28.2(3) . . ?
C5B Sm1 C7B 53.8(6) . . ?
C5B Sm1 C8B 74.1(9) . . ?
C5B Sm1 C9B 85.5(9) . . ?
C5B Sm1 C9C 15.9(5) . 3 ?
C5C Sm1 C3C 54.3(7) . . ?
C5C Sm1 C3C 125.7(7) 3 . ?
C5C Sm1 C6C 152.4(4) 3 . ?
C5C Sm1 C6C 27.6(4) . . ?
C5C Sm1 C7C 53.4(5) . . ?
C5C Sm1 C7C 126.6(5) 3 . ?
C5C Sm1 C8C 74.3(7) . . ?
C5C Sm1 C8C 105.7(7) 3 . ?
C5C Sm1 C9C 92.8(8) . 3 ?
C5C Sm1 C9C 92.8(8) 3 . ?
C5C Sm1 C9C 87.2(8) 3 3 ?
C5C Sm1 C9C 87.2(8) . . ?
C6A Sm1 C1A 89.2(12) . . ?
C6A Sm1 C1A 90.8(12) . 3 ?
C6A Sm1 C1A 89.2(12) 3 3 ?
C6A Sm1 C1A 90.8(12) 3 . ?
C6A Sm1 C2C 10.4(6) . 3 ?
C6A Sm1 C2C 169.6(6) 3 3 ?
C6A Sm1 C3C 142.1(7) 3 3 ?
C6A Sm1 C3C 37.9(7) . 3 ?
C6A Sm1 C5C 83.0(8) . 3 ?
C6A Sm1 C5C 97.0(8) 3 3 ?
C6A Sm1 C6A 180.0 3 . ?
C6A Sm1 C6C 90.3(8) . 3 ?
C6A Sm1 C6C 89.7(8) 3 3 ?
C6A Sm1 C7C 84.3(7) . 3 ?
C6A Sm1 C7C 95.7(7) 3 3 ?
C6A Sm1 C8A 53.3(6) 3 3 ?
C6A Sm1 C8A 53.3(6) . . ?
C6A Sm1 C8A 126.7(6) 3 . ?
C6A Sm1 C8A 126.7(6) . 3 ?
C6A Sm1 C8C 67.4(7) . 3 ?
C6A Sm1 C8C 112.6(7) 3 3 ?
C6A Sm1 C9A 106.0(7) 3 . ?
C6A Sm1 C9A 106.0(7) . 3 ?
C6A Sm1 C9A 74.0(7) . . ?
C6A Sm1 C9A 74.0(7) 3 3 ?
C6A Sm1 C9C 43.7(6) . 3 ?
C6A Sm1 C9C 136.3(6) 3 3 ?
C6B Sm1 C8B 53.3(6) . . ?
C6B Sm1 C9B 74.0(7) . . ?
C6B Sm1 C9C 43.7(6) . 3 ?
C6C Sm1 C7C 152.3(3) 3 . ?
C6C Sm1 C7C 27.7(3) . . ?
C6C Sm1 C9C 105.6(7) . 3 ?
C6C Sm1 C9C 105.6(7) 3 . ?
C6C Sm1 C9C 74.4(7) . . ?
C6C Sm1 C9C 74.4(7) 3 3 ?
C7A Sm1 C1A 76.6(9) . . ?
C7A Sm1 C1A 103.4(9) 3 . ?
C7A Sm1 C1A 103.4(9) . 3 ?
C7A Sm1 C1A 76.6(9) 3 3 ?
C7A Sm1 C2C 162.7(6) 3 3 ?
C7A Sm1 C2C 17.3(6) . 3 ?
C7A Sm1 C3C 167.7(6) 3 3 ?
C7A Sm1 C3C 12.3(6) . 3 ?
C7A Sm1 C5C 66.1(7) . 3 ?
C7A Sm1 C5C 113.9(7) 3 3 ?
C7A Sm1 C6A 152.3(3) . 3 ?
C7A Sm1 C6A 27.7(3) 3 3 ?
C7A Sm1 C6A 152.3(3) 3 . ?
C7A Sm1 C6A 27.7(3) . . ?
C7A Sm1 C6C 84.1(8) . 3 ?
C7A Sm1 C6C 95.9(8) 3 3 ?
C7A Sm1 C7A 180.0 3 . ?
C7A Sm1 C7C 91.2(8) . 3 ?
C7A Sm1 C7C 88.8(8) 3 3 ?
C7A Sm1 C8A 27.8(3) . . ?
C7A Sm1 C8A 152.2(3) 3 . ?
C7A Sm1 C8A 152.2(3) . 3 ?
C7A Sm1 C8A 27.8(3) 3 3 ?
C7A Sm1 C8C 95.1(7) 3 3 ?
C7A Sm1 C8C 84.9(7) . 3 ?
C7A Sm1 C9A 126.5(6) . 3 ?
C7A Sm1 C9A 53.5(6) . . ?
C7A Sm1 C9A 126.5(6) 3 . ?
C7A Sm1 C9A 53.5(6) 3 3 ?
C7A Sm1 C9C 67.5(7) . 3 ?
C7A Sm1 C9C 112.5(7) 3 3 ?
C7B Sm1 C6B 27.7(3) . . ?
C7B Sm1 C8B 27.8(3) . . ?
C7B Sm1 C9B 53.5(6) . . ?
C7B Sm1 C9C 67.5(7) . 3 ?
C8A Sm1 C2C 43.5(6) . 3 ?
C8A Sm1 C2C 136.5(6) 3 3 ?
C8A Sm1 C3C 15.8(5) . 3 ?
C8A Sm1 C3C 164.2(5) 3 3 ?
C8A Sm1 C5C 41.8(7) . 3 ?
C8A Sm1 C5C 138.2(7) 3 3 ?
C8A Sm1 C6C 114.2(7) 3 3 ?
C8A Sm1 C6C 65.8(7) . 3 ?
C8A Sm1 C7C 83.4(8) . 3 ?
C8A Sm1 C7C 96.6(8) 3 3 ?
C8A Sm1 C8A 180.0 . 3 ?
C8A Sm1 C8C 90.1(9) . 3 ?
C8A Sm1 C8C 89.9(9) 3 3 ?
C8A Sm1 C9A 152.4(3) . 3 ?
C8A Sm1 C9A 27.6(3) . . ?
C8A Sm1 C9A 27.6(3) 3 3 ?
C8A Sm1 C9A 152.4(3) 3 . ?
C8A Sm1 C9C 83.7(9) . 3 ?
C8A Sm1 C9C 96.3(9) 3 3 ?
C8B Sm1 C9B 27.6(3) . . ?
C8B Sm1 C9C 83.7(9) . 3 ?
C8C Sm1 C3C 85.3(9) . . ?
C8C Sm1 C3C 94.7(9) 3 . ?
C8C Sm1 C6C 53.1(5) . . ?
C8C Sm1 C6C 126.9(5) 3 . ?
C8C Sm1 C7C 152.7(3) 3 . ?
C8C Sm1 C7C 27.3(3) . . ?
C8C Sm1 C8C 180.0 3 . ?
C8C Sm1 C9C 27.6(4) . . ?
C8C Sm1 C9C 27.6(4) 3 3 ?
C8C Sm1 C9C 152.4(4) 3 . ?
C8C Sm1 C9C 152.4(4) . 3 ?
C9A Sm1 C2C 113.9(7) 3 3 ?
C9A Sm1 C2C 66.1(7) . 3 ?
C9A Sm1 C3C 41.3(7) . 3 ?
C9A Sm1 C3C 138.7(7) 3 3 ?
C9A Sm1 C5C 165.5(6) 3 3 ?
C9A Sm1 C5C 14.5(6) . 3 ?
C9A Sm1 C6C 41.2(7) . 3 ?
C9A Sm1 C6C 138.8(7) 3 3 ?
C9A Sm1 C7C 115.2(7) 3 3 ?
C9A Sm1 C7C 64.8(7) . 3 ?
C9A Sm1 C8C 98.2(8) 3 3 ?
C9A Sm1 C8C 81.8(8) . 3 ?
C9A Sm1 C9A 180.0(14) 3 . ?
C9A Sm1 C9C 91.5(9) 3 3 ?
C9A Sm1 C9C 88.5(9) . 3 ?
C9B Sm1 C9C 88.5(9) . 3 ?
C9C Sm1 C7C 53.1(5) . . ?
C9C Sm1 C7C 126.9(5) 3 . ?
C9C Sm1 C9C 180.0 3 . ?
Sm1 C1A H1A 127.1 . . ?
C2A C1A Sm1 74(2) . . ?
C2A C1A H1A 114.2 . . ?
C9A C1A Sm1 77(3) . . ?
C9A C1A H1A 114.2 . . ?
C9A C1A C2A 132(3) . . ?
Sm1 C1B H1B 113.3 . . ?
C2B C1B Sm1 79(3) . . ?
C2B C1B H1B 114.6 . . ?
C2B C1B C9B 131(4) . . ?
C9B C1B Sm1 82(3) . . ?
C9B C1B H1B 114.6 . . ?
Sm1 C1C H1C 121.2 . . ?
C2C C1C Sm1 78(2) . . ?
C2C C1C H1C 111.4 . . ?
C9C C1C Sm1 80(3) . . ?
C9C C1C H1C 111.4 . . ?
C9C C1C C2C 137(3) . . ?
Sm1 C2A H2A 141.4 . . ?
C1A C2A Sm1 78(3) . . ?
C1A C2A H2A 106.3 . . ?
C3A C2A Sm1 77.0(18) . . ?
C3A C2A C1A 147(3) . . ?
C3A C2A H2A 106.3 . . ?
Sm1 C2B H2B 116.2 . . ?
C1B C2B Sm1 72(3) . . ?
C1B C2B H2B 126.9 . . ?
C3B C2B Sm1 77.0(18) . . ?
C3B C2B C1B 106(3) . . ?
C3B C2B H2B 126.9 . . ?
Sm1 C2C H2C 137.0 . . ?
C1C C2C Sm1 74(2) . . ?
C1C C2C H2C 110.3 . . ?
C1C C2C C3C 139(3) . . ?
C3C C2C Sm1 77(2) . . ?
C3C C2C H2C 110.3 . . ?
Sm1 C3A H3A 135.5 . . ?
C2A C3A Sm1 75.0(18) . . ?
C2A C3A H3A 111.1 . . ?
C2A C3A C4A 138(3) . . ?
C4A C3A Sm1 75.3(19) . . ?
C4A C3A H3A 111.1 . . ?
Sm1 C3B H3B 135.5 . . ?
C2B C3B Sm1 75.0(18) . . ?
C2B C3B H3B 111.1 . . ?
C2B C3B C4B 138(3) . . ?
C4B C3B Sm1 75.3(19) . . ?
C4B C3B H3B 111.1 . . ?
Sm1 C3C H3C 146.0 . . ?
C2C C3C Sm1 75(2) . . ?
C2C C3C H3C 111.0 . . ?
C4C C3C Sm1 70(3) . . ?
C4C C3C C2C 138(4) . . ?
C4C C3C H3C 111.0 . . ?
Sm1 C4A H4A 128.6 . . ?
C3A C4A Sm1 76.7(19) . . ?
C3A C4A H4A 112.3 . . ?
C3A C4A C5A 135(3) . . ?
C5A C4A Sm1 76.0(16) . . ?
C5A C4A H4A 112.3 . . ?
Sm1 C4B H4B 128.6 . . ?
C3B C4B Sm1 76.7(19) . . ?
C3B C4B H4B 112.3 . . ?
C3B C4B C5B 135(3) . . ?
C5B C4B Sm1 76.0(16) . . ?
C5B C4B H4B 112.3 . . ?
Sm1 C4C H4C 119.9 . . ?
C3C C4C Sm1 82(3) . . ?
C3C C4C H4C 108.0 . . ?
C3C C4C C5C 144(4) . . ?
C5C C4C Sm1 81(3) . . ?
C5C C4C H4C 108.0 . . ?
Sm1 C5A H5A 141.4 . . ?
C4A C5A Sm1 75.8(16) . . ?
C4A C5A H5A 107.4 . . ?
C4A C5A C6A 145(3) . . ?
C6A C5A Sm1 77.2(18) . . ?
C6A C5A H5A 107.4 . . ?
Sm1 C5B H5B 141.4 . . ?
C4B C5B Sm1 75.8(16) . . ?
C4B C5B H5B 107.4 . . ?
C4B C5B C6B 145(3) . . ?
C6B C5B Sm1 77.2(18) . . ?
C6B C5B H5B 107.4 . . ?
Sm1 C5C H5C 137.1 . . ?
C4C C5C Sm1 71(3) . . ?
C4C C5C H5C 112.1 . . ?
C6C C5C Sm1 77.0(17) . . ?
C6C C5C C4C 136(3) . . ?
C6C C5C H5C 112.1 . . ?
Sm1 C6A H6A 135.1 . . ?
C5A C6A Sm1 74.6(18) . . ?
C5A C6A H6A 111.1 . . ?
C7A C6A Sm1 75.8(15) . . ?
C7A C6A C5A 138(3) . . ?
C7A C6A H6A 111.1 . . ?
Sm1 C6B H6B 135.1 . . ?
C5B C6B Sm1 74.6(18) . . ?
C5B C6B H6B 111.1 . . ?
C7B C6B Sm1 75.8(15) . . ?
C7B C6B C5B 138(3) . . ?
C7B C6B H6B 111.1 . . ?
Sm1 C6C H6C 134.2 . . ?
C5C C6C Sm1 75.4(18) . . ?
C5C C6C H6C 109.7 . . ?
C5C C6C C7C 141(2) . . ?
C7C C6C Sm1 77.4(13) . . ?
C7C C6C H6C 109.7 . . ?
Sm1 C7A H7A 130.7 . . ?
C6A C7A Sm1 76.5(15) . . ?
C6A C7A H7A 110.4 . . ?
C6A C7A C8A 139(3) . . ?
C8A C7A Sm1 77.3(17) . . ?
C8A C7A H7A 110.4 . . ?
Sm1 C7B H7B 130.7 . . ?
C6B C7B Sm1 76.5(15) . . ?
C6B C7B H7B 110.4 . . ?
C6B C7B C8B 139(3) . . ?
C8B C7B Sm1 77.3(17) . . ?
C8B C7B H7B 110.4 . . ?
Sm1 C7C H7C 137.1 . . ?
C6C C7C Sm1 74.9(13) . . ?
C6C C7C H7C 110.7 . . ?
C8C C7C Sm1 75.1(15) . . ?
C8C C7C C6C 139(2) . . ?
C8C C7C H7C 110.7 . . ?
Sm1 C8A H8A 135.5 . . ?
C7A C8A Sm1 74.9(17) . . ?
C7A C8A H8A 110.4 . . ?
C9A C8A Sm1 76(2) . . ?
C9A C8A C7A 139(3) . . ?
C9A C8A H8A 110.4 . . ?
Sm1 C8B H8B 135.5 . . ?
C7B C8B Sm1 74.9(17) . . ?
C7B C8B H8B 110.4 . . ?
C9B C8B Sm1 76(2) . . ?
C9B C8B C7B 139(3) . . ?
C9B C8B H8B 110.4 . . ?
Sm1 C8C H8C 133.1 . . ?
C7C C8C Sm1 77.6(15) . . ?
C7C C8C H8C 109.2 . . ?
C7C C8C C9C 142(3) . . ?
C9C C8C Sm1 76(2) . . ?
C9C C8C H8C 109.2 . . ?
Sm1 C9A H9A 143.8 . . ?
C1A C9A Sm1 75(3) . . ?
C1A C9A C8A 144(4) . . ?
C1A C9A H9A 107.9 . . ?
C8A C9A Sm1 76(2) . . ?
C8A C9A H9A 107.9 . . ?
Sm1 C9B H9B 118.3 . . ?
C1B C9B Sm1 70(3) . . ?
C1B C9B H9B 128.2 . . ?
C8B C9B Sm1 76(2) . . ?
C8B C9B C1B 104(3) . . ?
C8B C9B H9B 128.2 . . ?
Sm1 C9C H9C 144.1 . . ?
C1C C9C Sm1 73(2) . . ?
C1C C9C C8C 141(3) . . ?
C1C C9C H9C 109.5 . . ?
C8C C9C Sm1 76(2) . . ?
C8C C9C H9C 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
Sm1 C1A C2A C3A 40(6) . . . . ?
Sm1 C1A C9A C8A -38(5) . . . . ?
Sm1 C1B C2B C3B 70(2) . . . . ?
Sm1 C1B C9B C8B -69(2) . . . . ?
Sm1 C1C C2C C3C -45(5) . . . . ?
Sm1 C1C C9C C8C 38(5) . . . . ?
Sm1 C2A C3A C4A 46(4) . . . . ?
Sm1 C2B C3B C4B 46(4) . . . . ?
Sm1 C2C C3C C4C -35(5) . . . . ?
Sm1 C3A C4A C5A 53(4) . . . . ?
Sm1 C3B C4B C5B 53(4) . . . . ?
Sm1 C3C C4C C5C -61(8) . . . . ?
Sm1 C4A C5A C6A 40(5) . . . . ?
Sm1 C4B C5B C6B 40(5) . . . . ?
Sm1 C4C C5C C6C -46(4) . . . . ?
Sm1 C5A C6A C7A 47(4) . . . . ?
Sm1 C5B C6B C7B 47(4) . . . . ?
Sm1 C5C C6C C7C -48(4) . . . . ?
Sm1 C6A C7A C8A 51(4) . . . . ?
Sm1 C6B C7B C8B 51(4) . . . . ?
Sm1 C6C C7C C8C -45(3) . . . . ?
Sm1 C7A C8A C9A 47(4) . . . . ?
Sm1 C7B C8B C9B 47(4) . . . . ?
Sm1 C7C C8C C9C -48(4) . . . . ?
Sm1 C8A C9A C1A 37(6) . . . . ?
Sm1 C8B C9B C1B 65(3) . . . . ?
Sm1 C8C C9C C1C -37(5) . . . . ?
C1A C2A C3A Sm1 -40(6) . . . . ?
C1A C2A C3A C4A 7(9) . . . . ?
C1B C2B C3B Sm1 -67(3) . . . . ?
C1B C2B C3B C4B -20(6) . . . . ?
C1C C2C C3C Sm1 44(5) . . . . ?
C1C C2C C3C C4C 9(9) . . . . ?
C2A C1A C9A Sm1 55(5) . . . . ?
C2A C1A C9A C8A 17(10) . . . . ?
C2A C3A C4A Sm1 -46(4) . . . . ?
C2A C3A C4A C5A 7(7) . . . . ?
C2B C1B C9B Sm1 -68(7) . . . . ?
C2B C1B C9B C8B -137(7) . . . . ?
C2B C3B C4B Sm1 -46(4) . . . . ?
C2B C3B C4B C5B 7(7) . . . . ?
C2C C1C C9C Sm1 -60(5) . . . . ?
C2C C1C C9C C8C -23(9) . . . . ?
C2C C3C C4C Sm1 36(5) . . . . ?
C2C C3C C4C C5C -25(11) . . . . ?
C3A C4A C5A Sm1 -54(4) . . . . ?
C3A C4A C5A C6A -14(8) . . . . ?
C3B C4B C5B Sm1 -54(4) . . . . ?
C3B C4B C5B C6B -14(8) . . . . ?
C3C C4C C5C Sm1 61(8) . . . . ?
C3C C4C C5C C6C 16(11) . . . . ?
C4A C5A C6A Sm1 -40(5) . . . . ?
C4A C5A C6A C7A 7(8) . . . . ?
C4B C5B C6B Sm1 -40(5) . . . . ?
C4B C5B C6B C7B 7(8) . . . . ?
C4C C5C C6C Sm1 44(4) . . . . ?
C4C C5C C6C C7C -4(7) . . . . ?
C5A C6A C7A Sm1 -47(4) . . . . ?
C5A C6A C7A C8A 5(6) . . . . ?
C5B C6B C7B Sm1 -47(4) . . . . ?
C5B C6B C7B C8B 5(6) . . . . ?
C5C C6C C7C Sm1 47(4) . . . . ?
C5C C6C C7C C8C 2(7) . . . . ?
C6A C7A C8A Sm1 -51(3) . . . . ?
C6A C7A C8A C9A -5(7) . . . . ?
C6B C7B C8B Sm1 -51(3) . . . . ?
C6B C7B C8B C9B -5(7) . . . . ?
C6C C7C C8C Sm1 45(3) . . . . ?
C6C C7C C8C C9C -4(7) . . . . ?
C7A C8A C9A Sm1 -46(4) . . . . ?
C7A C8A C9A C1A -9(8) . . . . ?
C7B C8B C9B Sm1 -46(4) . . . . ?
C7B C8B C9B C1B 19(6) . . . . ?
C7C C8C C9C Sm1 49(4) . . . . ?
C7C C8C C9C C1C 12(8) . . . . ?
C9A C1A C2A Sm1 -56(5) . . . . ?
C9A C1A C2A C3A -16(10) . . . . ?
C9B C1B C2B Sm1 69(7) . . . . ?
C9B C1B C2B C3B 139(7) . . . . ?
C9C C1C C2C Sm1 61(5) . . . . ?
C9C C1C C2C C3C 16(9) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   14.5
_STOE_evaluation_integration_B   0.7
_STOE_evaluation_integration_EMS 0.013
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 93.4
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.5
_STOE_evaluation_LANA_max_2theta_desired 58.5
_STOE_evaluation_LANA_mean_redundancy 6.0
_STOE_evaluation_LANA_number_refls_after_OR 11825
_STOE_evaluation_LANA_number_refls_outliers 1397
_STOE_evaluation_LANA_number_refls_total 13222
_STOE_evaluation_LANA_number_refls_unique 1984
_STOE_evaluation_LANA_number_refls_written 11825
_STOE_evaluation_LANA_OR_c1      0.050
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      1.0
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.6   12.8   19.0   25.2   31.4   37.6   43.8   50.0   56.2
#----------------------------------------------------------------------------
<Resolution>    5.27   3.10   2.17   1.60   1.31   1.10   0.95   0.84   0.77
N(total)         179    588    709   1110   1746   2247   2720   2871   1052
<Redundancy>    11.8   11.4    7.6    6.8    7.3    7.0    6.4    5.5    2.9
Complet. [%%]   100.0  100.0   98.8  100.0  100.0  100.0  100.0  100.0   71.4
<I/sigma>      141.6   53.6   61.9   25.2   15.1    7.7    4.0    2.1    1.7
R(int)         0.078  0.078  0.127  0.151  0.187  0.197  0.227  0.269  0.970
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     LP227
_STOE_measurement_max_exposure_per_frame '75.0 s'
_STOE_measurement_mean_exposure_per_frame '75.0 s'
_STOE_measurement_min_exposure_per_frame '75.0 s'
_STOE_measurement_total_exposure_time '21.5 h'
_STOE_measurement_total_frame_number 1033
_STOE_measurement_total_run_number 17
_STOE_measurement_tube_power     '50.0 W'
# start Validation Reply Form
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Sm1              5.21 eA-3  
RESPONSE: This is due to absorption effects
;
_vrf_PLAT972_1                   
;
PROBLEM: Check Calcd Resid. Dens.  1.29Ang From Sm1              -2.79 eA-3  
RESPONSE: This is due to absorption effects
;
####################################################################### 
# 
# 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_2-Y-trans
_database_code_depnum_ccdc_archive 'CCDC 2370453'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Y'
_chemical_formula_sum            'C17 H17 Y'
_chemical_formula_weight         310.21
_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'
Y Y -2.7962 3.5667 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.7622(15)
_cell_length_b                   13.1214(18)
_cell_length_c                   8.6532(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1335.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    426
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      18.45
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         2.820
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1007
_reflns_number_total             1614
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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 0.004 and
sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
4. Others
 1*[Sof(C1C)+Sof(H1C)]+1*[Sof(C1B)+Sof(H1B)]=0.9 with esd of 0.0001
 1*[Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4A)+Sof(C5A)+Sof(H5A)]+1*
 [Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+Sof(C4B)+Sof(H4B)+Sof(C5B)+Sof(H5B)]=1
 with esd of 0.0001
 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)
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=FVAR(3)
 Sof(C1C)=Sof(H1C)=0.5*FVAR(5)
 Sof(C1B)=Sof(H1B)=0.5*FVAR(6)
 Fixed Sof: C1A(0.05) H1A(0.05)
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), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.38083(5) 0.250000 0.51320(7) 0.0243(2) Uani 1 2 d S T P . .
C1A C 0.136(5) 0.250000 0.512(10) 0.043(3) Uani 0.1 2 d DS TU P A 1
H1A H 0.066337 0.250000 0.566452 0.051 Uiso 0.1 2 calc R U P A 1
C2A C 0.1684(7) 0.3493(7) 0.4864(11) 0.0434(18) Uani 0.756(3) 1 d D U P A 1
H2A H 0.124256 0.390305 0.554115 0.052 Uiso 0.756(3) 1 calc R U P A 1
C3A C 0.2375(7) 0.4143(7) 0.4046(11) 0.0452(17) Uani 0.756(3) 1 d D U P A 1
H3A H 0.233416 0.484248 0.432402 0.054 Uiso 0.756(3) 1 calc R U P A 1
C4A C 0.3133(7) 0.3899(7) 0.2847(10) 0.0422(17) Uani 0.756(3) 1 d D U P A 1
H4A H 0.344214 0.449594 0.239042 0.051 Uiso 0.756(3) 1 calc R U P A 1
C5A C 0.3557(8) 0.3020(5) 0.2142(10) 0.0395(19) Uani 0.756(3) 1 d D U P A 1
H5A H 0.404558 0.323412 0.132989 0.047 Uiso 0.756(3) 1 calc R U P A 1
C1B C 0.367(5) 0.250000 0.207(6) 0.022(4) Uani 0.164(3) 2 d DS TU P A 2
H1B H 0.433717 0.250000 0.145626 0.026 Uiso 0.164(3) 2 calc R U P A 2
C2B C 0.340(2) 0.3516(14) 0.230(3) 0.023(4) Uani 0.244(3) 1 d D U P A 2
H2B H 0.380258 0.393775 0.159588 0.028 Uiso 0.244(3) 1 calc R U P A 2
C3B C 0.2730(17) 0.4095(19) 0.328(3) 0.026(3) Uani 0.244(3) 1 d D U P A 2
H3B H 0.285815 0.479964 0.309305 0.031 Uiso 0.244(3) 1 calc R U P A 2
C4B C 0.1920(18) 0.3971(18) 0.444(3) 0.028(3) Uani 0.244(3) 1 d D U P A 2
H4B H 0.166679 0.455692 0.498550 0.034 Uiso 0.244(3) 1 calc R U P A 2
C5B C 0.147(2) 0.3029(7) 0.484(3) 0.032(4) Uani 0.244(3) 1 d D U P A 2
H5B H 0.081065 0.319826 0.541648 0.038 Uiso 0.244(3) 1 calc R U P A 2
C1C C 0.1664(9) 0.250000 0.4169(13) 0.031(3) Uani 0.736(3) 2 d S T P A 3
C6A C 0.3771(7) 0.3049(6) 0.7927(8) 0.030(2) Uani 0.766(19) 1 d . U P A 4
H6A H 0.320977 0.332821 0.859264 0.037 Uiso 0.766(19) 1 calc R U P A 4
C7A C 0.4413(7) 0.3801(7) 0.7167(11) 0.029(2) Uani 0.766(19) 1 d . U P A 4
H7A H 0.420798 0.447197 0.747040 0.035 Uiso 0.766(19) 1 calc R U P A 4
C8A C 0.5284(7) 0.3788(7) 0.6067(10) 0.0257(19) Uani 0.766(19) 1 d . U P A 4
H8A H 0.553142 0.445462 0.579971 0.031 Uiso 0.766(19) 1 calc R U P A 4
C9A C 0.5878(6) 0.3034(6) 0.5266(8) 0.0240(19) Uani 0.766(19) 1 d . U P A 4
H9A H 0.640813 0.331025 0.455099 0.029 Uiso 0.766(19) 1 calc R U P A 4
C6B C 0.370(4) 0.250000 0.809(4) 0.021(5) Uani 0.234(19) 2 d S TU P A 5
H6B H 0.309369 0.250000 0.882391 0.025 Uiso 0.234(19) 2 calc R U P A 5
C7B C 0.405(2) 0.351(2) 0.767(3) 0.022(5) Uani 0.234(19) 1 d . U P A 5
H7B H 0.365138 0.402988 0.821215 0.026 Uiso 0.234(19) 1 calc R U P A 5
C8B C 0.484(2) 0.3890(19) 0.664(3) 0.022(5) Uani 0.234(19) 1 d . U P A 5
H8B H 0.484446 0.461416 0.662733 0.027 Uiso 0.234(19) 1 calc R U P A 5
C9B C 0.562(2) 0.349(2) 0.561(3) 0.022(5) Uani 0.234(19) 1 d . U P A 5
H9B H 0.603536 0.400491 0.507742 0.026 Uiso 0.234(19) 1 calc R U P A 5
C10B C 0.595(3) 0.250000 0.519(4) 0.021(5) Uani 0.234(19) 2 d S TU P A 5
H10B H 0.653432 0.249999 0.442543 0.025 Uiso 0.234(19) 2 calc R U P A 5
H1C H 0.188(8) 0.250000 0.319(11) 0.025 Uiso 0.736(3) 2 d S U P . .


_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
Y1 C1A 2.88(6) . ?
Y1 C2A 2.827(9) . ?
Y1 C2A 2.827(9) 7_565 ?
Y1 C3A 2.894(9) 7_565 ?
Y1 C3A 2.894(9) . ?
Y1 C4A 2.812(9) . ?
Y1 C4A 2.812(9) 7_565 ?
Y1 C5A 2.692(8) 7_565 ?
Y1 C5A 2.692(8) . ?
Y1 C1B 2.66(6) . ?
Y1 C2B 2.83(3) 7_565 ?
Y1 C2B 2.83(3) . ?
Y1 C3B 2.93(2) 7_565 ?
Y1 C3B 2.93(2) . ?
Y1 C4B 3.00(2) 7_565 ?
Y1 C4B 3.00(2) . ?
Y1 C5B 2.85(2) 7_565 ?
Y1 C5B 2.85(2) . ?
Y1 C1C 2.657(10) . ?
Y1 C6A 2.524(7) 7_565 ?
Y1 C6A 2.524(7) . ?
Y1 C7A 2.554(8) 7_565 ?
Y1 C7A 2.554(8) . ?
Y1 C8A 2.554(8) . ?
Y1 C8A 2.554(8) 7_565 ?
Y1 C9A 2.536(7) . ?
Y1 C9A 2.536(7) 7_565 ?
Y1 C6B 2.57(3) . ?
Y1 C7B 2.58(3) 7_565 ?
Y1 C7B 2.58(3) . ?
Y1 C8B 2.55(2) 7_565 ?
Y1 C8B 2.55(2) . ?
Y1 C9B 2.54(3) 7_565 ?
Y1 C9B 2.54(3) . ?
Y1 C10B 2.52(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(15) . ?
C1A C2A 1.374(15) 7_565 ?
C2A H2A 0.9500 . ?
C2A C3A 1.374(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.405(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.397(9) . ?
C5A C5A 1.365(12) 7_565 ?
C5A H5A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.384(16) . ?
C1B C2B 1.384(16) 7_565 ?
C2B H2B 0.9500 . ?
C2B C3B 1.383(15) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.396(16) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.388(16) . ?
C5B C5B 1.388(18) 7_565 ?
C5B H5B 0.9500 . ?
C1C H1C 0.88(9) . ?
C6A C6A 1.440(17) 7_565 ?
C6A H6A 0.9500 . ?
C6A C7A 1.406(11) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(11) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.395(10) . ?
C9A C9A 1.402(17) 7_565 ?
C9A H9A 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.44(3) 7_565 ?
C6B C7B 1.44(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.38(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.38(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.41(3) . ?
C10B H10B 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
C1A Y1 C3A 54.2(7) . 7_565 ?
C1A Y1 C3A 54.2(7) . . ?
C1A Y1 C3B 64.1(11) . 7_565 ?
C1A Y1 C4B 42.2(6) . 7_565 ?
C2A Y1 C1A 27.9(3) . . ?
C2A Y1 C1A 27.9(3) 7_565 . ?
C2A Y1 C2A 54.9(4) 7_565 . ?
C2A Y1 C3A 78.6(3) 7_565 . ?
C2A Y1 C3A 78.6(3) . 7_565 ?
C2A Y1 C3A 27.8(2) 7_565 7_565 ?
C2A Y1 C3A 27.8(2) . . ?
C2A Y1 C3B 84.3(5) . 7_565 ?
C2A Y1 C3B 40.8(4) 7_565 7_565 ?
C2A Y1 C4B 14.9(3) 7_565 7_565 ?
C2A Y1 C4B 68.1(5) . 7_565 ?
C2A Y1 C5B 13.3(2) 7_565 7_565 ?
C2A Y1 C5B 41.5(3) . 7_565 ?
C3A Y1 C3A 96.3(4) . 7_565 ?
C3A Y1 C3B 95.8(5) . 7_565 ?
C3A Y1 C3B 15.6(3) 7_565 7_565 ?
C3A Y1 C4B 12.9(3) 7_565 7_565 ?
C3A Y1 C4B 89.0(5) . 7_565 ?
C4A Y1 C1A 73.4(13) . . ?
C4A Y1 C1A 73.4(13) 7_565 . ?
C4A Y1 C2A 89.6(3) . 7_565 ?
C4A Y1 C2A 52.5(3) 7_565 7_565 ?
C4A Y1 C2A 52.5(3) . . ?
C4A Y1 C2A 89.6(3) 7_565 . ?
C4A Y1 C3A 28.46(19) 7_565 7_565 ?
C4A Y1 C3A 95.3(3) . 7_565 ?
C4A Y1 C3A 95.3(3) 7_565 . ?
C4A Y1 C3A 28.46(19) . . ?
C4A Y1 C4A 81.5(4) 7_565 . ?
C4A Y1 C2B 15.4(3) 7_565 7_565 ?
C4A Y1 C2B 69.6(5) . 7_565 ?
C4A Y1 C3B 87.6(4) . 7_565 ?
C4A Y1 C3B 12.9(3) 7_565 7_565 ?
C4A Y1 C4B 39.8(4) 7_565 7_565 ?
C4A Y1 C4B 94.0(5) . 7_565 ?
C4A Y1 C5B 60.3(5) 7_565 7_565 ?
C4A Y1 C5B 79.8(5) . 7_565 ?
C5A Y1 C1A 83.4(17) . . ?
C5A Y1 C1A 83.4(17) 7_565 . ?
C5A Y1 C2A 86.6(3) 7_565 . ?
C5A Y1 C2A 73.0(3) 7_565 7_565 ?
C5A Y1 C2A 73.0(3) . . ?
C5A Y1 C2A 86.6(3) . 7_565 ?
C5A Y1 C3A 79.2(3) . 7_565 ?
C5A Y1 C3A 79.2(3) 7_565 . ?
C5A Y1 C3A 55.6(2) . . ?
C5A Y1 C3A 55.6(2) 7_565 7_565 ?
C5A Y1 C4A 29.29(19) 7_565 7_565 ?
C5A Y1 C4A 29.29(19) . . ?
C5A Y1 C4A 57.2(3) . 7_565 ?
C5A Y1 C4A 57.2(3) 7_565 . ?
C5A Y1 C5A 29.4(3) 7_565 . ?
C5A Y1 C2B 43.0(4) . 7_565 ?
C5A Y1 C2B 14.1(3) 7_565 7_565 ?
C5A Y1 C3B 66.8(5) . 7_565 ?
C5A Y1 C3B 40.9(4) 7_565 7_565 ?
C5A Y1 C4B 83.7(5) . 7_565 ?
C5A Y1 C4B 64.2(4) 7_565 7_565 ?
C5A Y1 C5B 82.5(6) . 7_565 ?
C5A Y1 C5B 75.3(6) 7_565 7_565 ?
C1B Y1 C2B 29.0(3) . . ?
C1B Y1 C3B 54.9(7) . . ?
C1B Y1 C4B 75.8(11) . . ?
C1B Y1 C5B 81.3(14) . . ?
C2B Y1 C2B 56.3(7) 7_565 . ?
C2B Y1 C3B 27.7(3) . . ?
C2B Y1 C3B 77.8(7) 7_565 . ?
C2B Y1 C4B 53.1(5) . . ?
C2B Y1 C4B 90.4(7) 7_565 . ?
C2B Y1 C5B 69.2(7) . . ?
C2B Y1 C5B 82.8(8) 7_565 . ?
C3B Y1 C3B 91.3(10) 7_565 . ?
C3B Y1 C4B 27.2(3) . . ?
C3B Y1 C4B 91.7(7) 7_565 . ?
C5B Y1 C3B 72.9(6) 7_565 . ?
C5B Y1 C3B 50.1(5) . . ?
C5B Y1 C4B 27.3(3) . . ?
C5B Y1 C4B 54.9(5) 7_565 . ?
C5B Y1 C5B 28.2(4) 7_565 . ?
C6A Y1 C6A 33.2(4) 7_565 . ?
C6A Y1 C7A 32.1(2) . . ?
C6A Y1 C7A 62.3(3) 7_565 . ?
C6A Y1 C8A 84.1(3) 7_565 . ?
C6A Y1 C8A 61.3(3) . . ?
C6A Y1 C9A 93.0(3) 7_565 . ?
C6A Y1 C9A 83.9(3) . . ?
C6A Y1 C9B 73.2(7) 7_565 7_565 ?
C6A Y1 C9B 90.2(6) . 7_565 ?
C7A Y1 C7A 83.9(4) 7_565 . ?
C7A Y1 C8A 31.8(2) . . ?
C7A Y1 C8A 92.0(3) 7_565 . ?
C8A Y1 C8A 82.9(4) 7_565 . ?
C9A Y1 C7A 61.1(3) . . ?
C9A Y1 C7A 83.4(3) 7_565 . ?
C9A Y1 C8A 31.8(2) . . ?
C9A Y1 C8A 61.1(3) 7_565 . ?
C9A Y1 C9A 32.1(4) 7_565 . ?
C6B Y1 C7B 32.4(7) . . ?
C7B Y1 C7B 61.9(12) 7_565 . ?
C8B Y1 C6B 60.9(8) 7_565 . ?
C8B Y1 C6B 60.9(9) . . ?
C8B Y1 C7B 31.3(7) . . ?
C8B Y1 C7B 83.2(9) 7_565 . ?
C9B Y1 C6B 83.0(10) . . ?
C9B Y1 C6B 83.0(10) 7_565 . ?
C9B Y1 C7B 91.9(8) 7_565 . ?
C9B Y1 C7B 60.3(9) . . ?
C9B Y1 C8B 83.3(9) 7_565 . ?
C9B Y1 C8B 31.5(7) . . ?
C9B Y1 C9B 61.8(14) 7_565 . ?
C10B Y1 C6B 91.9(13) . . ?
C10B Y1 C7B 82.8(10) . . ?
C10B Y1 C8B 61.0(8) . . ?
C10B Y1 C9B 32.3(7) . 7_565 ?
C10B Y1 C9B 32.3(7) . . ?
Y1 C1A H1A 149.7 . . ?
C2A C1A Y1 74(3) . . ?
C2A C1A Y1 74(3) 7_565 . ?
C2A C1A H1A 108.5 . . ?
C2A C1A H1A 108.5 7_565 . ?
C2A C1A C2A 143(5) . 7_565 ?
Y1 C2A H2A 133.9 . . ?
C1A C2A Y1 78(3) . . ?
C1A C2A H2A 106.8 . . ?
C1A C2A C3A 146(3) . . ?
C3A C2A Y1 78.8(5) . . ?
C3A C2A H2A 106.8 . . ?
Y1 C3A H3A 131.8 . . ?
C2A C3A Y1 73.4(5) . . ?
C2A C3A H3A 116.1 . . ?
C2A C3A C4A 127.9(9) . . ?
C4A C3A Y1 72.5(5) . . ?
C4A C3A H3A 116.1 . . ?
Y1 C4A H4A 136.3 . . ?
C3A C4A Y1 79.0(5) . . ?
C3A C4A H4A 111.2 . . ?
C5A C4A Y1 70.6(5) . . ?
C5A C4A C3A 137.5(9) . . ?
C5A C4A H4A 111.2 . . ?
Y1 C5A H5A 136.0 . . ?
C4A C5A Y1 80.1(5) . . ?
C4A C5A H5A 107.2 . . ?
C5A C5A Y1 75.31(13) 7_565 . ?
C5A C5A C4A 145.6(5) 7_565 . ?
C5A C5A H5A 107.2 7_565 . ?
Y1 C1B H1B 120.2 . . ?
C2B C1B Y1 82(3) . . ?
C2B C1B Y1 82(3) 7_565 . ?
C2B C1B H1B 105.5 7_565 . ?
C2B C1B H1B 105.5 . . ?
Y1 C2B H2B 138.6 . . ?
C1B C2B Y1 69(3) . . ?
C1B C2B H2B 110.8 . . ?
C3B C2B Y1 80.2(14) . . ?
C3B C2B C1B 138(3) . . ?
C3B C2B H2B 110.8 . . ?
Y1 C3B H3B 135.9 . . ?
C2B C3B Y1 72.1(14) . . ?
C2B C3B H3B 110.0 . . ?
C2B C3B C4B 140(2) . . ?
C4B C3B Y1 79.4(13) . . ?
C4B C3B H3B 110.0 . . ?
Y1 C4B H4B 130.8 . . ?
C3B C4B Y1 73.4(13) . . ?
C3B C4B H4B 118.6 . . ?
C5B C4B Y1 70.2(14) . . ?
C5B C4B C3B 123(2) . . ?
C5B C4B H4B 118.6 . . ?
Y1 C5B H5B 142.9 . . ?
C4B C5B Y1 82.6(14) . . ?
C4B C5B H5B 103.5 . . ?
C5B C5B Y1 75.9(2) 7_565 . ?
C5B C5B H5B 103.5 7_565 . ?
Y1 C1C H1C 92(6) . . ?
Y1 C6A H6A 134.7 . . ?
C6A C6A Y1 73.42(19) 7_565 . ?
C6A C6A H6A 112.7 7_565 . ?
C7A C6A Y1 75.1(4) . . ?
C7A C6A H6A 112.7 . . ?
Y1 C7A H7A 137.7 . . ?
C6A C7A Y1 72.8(4) . . ?
C6A C7A H7A 112.7 . . ?
C8A C7A Y1 74.1(4) . . ?
C8A C7A C6A 134.7(8) . . ?
C8A C7A H7A 112.7 . . ?
Y1 C8A H8A 137.7 . . ?
C7A C8A Y1 74.1(4) . . ?
C7A C8A H8A 112.3 . . ?
C9A C8A Y1 73.4(4) . . ?
C9A C8A C7A 135.5(8) . . ?
C9A C8A H8A 112.3 . . ?
Y1 C9A H9A 134.9 . . ?
C8A C9A Y1 74.8(4) . . ?
C8A C9A H9A 112.4 . . ?
C9A C9A Y1 73.96(19) 7_565 . ?
C9A C9A H9A 112.4 7_565 . ?
Y1 C6B H6B 134.7 . . ?
C7B C6B Y1 74.3(18) 7_565 . ?
C7B C6B Y1 74.3(18) . . ?
C7B C6B H6B 112.6 7_565 . ?
C7B C6B H6B 112.6 . . ?
C7B C6B C7B 135(4) 7_565 . ?
Y1 C7B H7B 137.5 . . ?
C6B C7B Y1 73.2(18) . . ?
C6B C7B H7B 113.1 . . ?
C8B C7B Y1 73.1(14) . . ?
C8B C7B C6B 134(3) . . ?
C8B C7B H7B 113.1 . . ?
Y1 C8B H8B 135.7 . . ?
C7B C8B Y1 75.6(14) . . ?
C7B C8B H8B 111.6 . . ?
C9B C8B Y1 73.7(14) . . ?
C9B C8B C7B 137(2) . . ?
C9B C8B H8B 111.7 . . ?
Y1 C9B H9B 135.5 . . ?
C8B C9B Y1 74.7(14) . . ?
C8B C9B H9B 112.7 . . ?
C8B C9B C10B 135(3) . . ?
C10B C9B Y1 73.3(18) . . ?
C10B C9B H9B 112.7 . . ?
Y1 C10B H10B 135.1 . . ?
C9B C10B Y1 74.4(18) 7_565 . ?
C9B C10B Y1 74.4(18) . . ?
C9B C10B C9B 135(4) . 7_565 ?
C9B C10B H10B 112.3 . . ?
C9B C10B H10B 112.3 7_565 . ?

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
Y1 C1A C2A C3A 47(6) . . . . ?
Y1 C2A C3A C4A 51.1(8) . . . . ?
Y1 C3A C4A C5A 44.4(10) . . . . ?
Y1 C4A C5A C5A 44.7(7) . . . 7_565 ?
Y1 C1B C2B C3B -44(5) . . . . ?
Y1 C2B C3B C4B -47(3) . . . . ?
Y1 C3B C4B C5B -52(2) . . . . ?
Y1 C4B C5B C5B -37(3) . . . 7_565 ?
Y1 C6A C7A C8A -44.8(8) . . . . ?
Y1 C7A C8A C9A -44.4(8) . . . . ?
Y1 C8A C9A C9A -47.2(4) . . . 7_565 ?
Y1 C6B C7B C8B -45(3) . . . . ?
Y1 C7B C8B C9B -46(3) . . . . ?
Y1 C8B C9B C10B -47(3) . . . . ?
Y1 C9B C10B C9B -47(4) . . . 7_565 ?
C1A C2A C3A Y1 -47(7) . . . . ?
C1A C2A C3A C4A 4(7) . . . . ?
C2A C1A C2A Y1 -32(11) 7_565 . . . ?
C2A C1A C2A C3A 16(17) 7_565 . . . ?
C2A C3A C4A Y1 -51.4(9) . . . . ?
C2A C3A C4A C5A -7.0(16) . . . . ?
C3A C4A C5A Y1 -46.8(10) . . . . ?
C3A C4A C5A C5A -2.0(16) . . . 7_565 ?
C1B C2B C3B Y1 41(5) . . . . ?
C1B C2B C3B C4B -5(7) . . . . ?
C2B C1B C2B Y1 61(10) 7_565 . . . ?
C2B C1B C2B C3B 16(14) 7_565 . . . ?
C2B C3B C4B Y1 45(3) . . . . ?
C2B C3B C4B C5B -7(5) . . . . ?
C3B C4B C5B Y1 54(2) . . . . ?
C3B C4B C5B C5B 16(5) . . . 7_565 ?
C6A C6A C7A Y1 47.4(4) 7_565 . . . ?
C6A C6A C7A C8A 2.6(12) 7_565 . . . ?
C6A C7A C8A Y1 44.4(8) . . . . ?
C6A C7A C8A C9A 0.0(15) . . . . ?
C7A C8A C9A Y1 44.6(8) . . . . ?
C7A C8A C9A C9A -2.7(12) . . . 7_565 ?
C6B C7B C8B Y1 45(3) . . . . ?
C6B C7B C8B C9B -1(5) . . . . ?
C7B C6B C7B Y1 48(4) 7_565 . . . ?
C7B C6B C7B C8B 3(7) 7_565 . . . ?
C7B C8B C9B Y1 47(3) . . . . ?
C7B C8B C9B C10B 0(5) . . . . ?
C8B C9B C10B Y1 47(3) . . . . ?
C8B C9B C10B C9B 0(7) . . . 7_565 ?

_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_2-Pr-trans
_database_code_depnum_ccdc_archive 'CCDC 2370459'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Pr'
_chemical_formula_sum            'C17 H17 Pr'
_chemical_formula_weight         362.21
_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'
Pr Pr -0.2180 2.8214 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.0063(7)
_cell_length_b                   12.8295(10)
_cell_length_c                   8.8907(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1369.48(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3247
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5122
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 787 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation 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                870
_reflns_number_total             1563
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      0.764
_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/[σ²(Fo²)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2A_$1-C1A \\sim C3A_$1-C2A_$1 \\sim C4A_$1-C3A_$1 \\sim C5A_$1-C4A_$1 \\sim
C5A-C5A_$1 \\sim C5A-
 C4A \\sim C4A-C3A \\sim C3A-C2A \\sim C2A-C1A
 with sigma of 0.02
 C5B-C5B_$1 \\sim C5B-C4B \\sim C5B_$1-C4B_$1 \\sim C4B_$1-C3B_$1 \\sim
C3B_$1-C2B_$1 \\sim C2B_$1-
 C1B \\sim C2B-C1B \\sim C3B-C2B \\sim C4B-C3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C5B \\sim C2A \\sim C4B \\sim C3A \\sim C3B \\sim C4A \\sim C2B \\sim
C5A \\sim C1B: 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(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=1-
 FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C5A(H5A), C7(H7), C8(H8), C2A(H2A), C4A(H4A), C3A(H3A),
 C1A(H1A), C1B(H1B), C2B(H2B), C3B(H3B), C5B(H5B), C4B(H4B)
;
_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
Pr1 Pr 0.62019(3) 0.250000 0.49245(5) 0.02450(13) Uani 1 2 d S T P . .
C6 C 0.6148(4) 0.1962(6) 0.2074(6) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.668742 0.167976 0.140676 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4095(4) 0.1957(7) 0.4620(6) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.356095 0.167271 0.529344 0.077 Uiso 1 1 calc R U . . .
C5A C 0.6464(14) 0.3040(6) 0.7973(18) 0.041(3) Uani 0.553(11) 1 d D U P A 1
H5A H 0.597742 0.327172 0.874693 0.049 Uiso 0.553(11) 1 calc R U P A 1
C7 C 0.5549(6) 0.1196(6) 0.2816(8) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.577618 0.051265 0.254346 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4692(6) 0.1197(6) 0.3870(8) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.446173 0.051239 0.413492 0.066 Uiso 1 1 calc R U . . .
C2A C 0.8337(10) 0.3484(8) 0.5232(16) 0.043(3) Uani 0.553(11) 1 d D U P A 1
H2A H 0.872467 0.370011 0.435396 0.052 Uiso 0.553(11) 1 calc R U P A 1
C4A C 0.6907(10) 0.3907(12) 0.7269(13) 0.042(3) Uani 0.553(11) 1 d D U P A 1
H4A H 0.664680 0.453642 0.770933 0.051 Uiso 0.553(11) 1 calc R U P A 1
C3A C 0.7632(9) 0.4097(12) 0.6087(14) 0.043(3) Uani 0.553(11) 1 d D U P A 1
H3A H 0.764911 0.481023 0.579872 0.052 Uiso 0.553(11) 1 calc R U P A 1
C1A C 0.8381(12) 0.250000 0.587(2) 0.046(3) Uani 0.553(11) 2 d DS TU P A 1
H1A H 0.845408 0.250000 0.693809 0.056 Uiso 0.553(11) 2 calc R U P A 1
C1B C 0.624(2) 0.250000 0.812(3) 0.037(4) Uani 0.447(11) 2 d DS TU P A 2
H1B H 0.561793 0.250000 0.878127 0.045 Uiso 0.447(11) 2 calc R U P A 2
C2B C 0.6565(16) 0.3494(12) 0.777(2) 0.040(3) Uani 0.447(11) 1 d D U P A 2
H2B H 0.616850 0.397785 0.837140 0.048 Uiso 0.447(11) 1 calc R U P A 2
C3B C 0.7274(11) 0.4018(16) 0.6829(17) 0.041(3) Uani 0.447(11) 1 d D U P A 2
H3B H 0.719625 0.474931 0.696350 0.049 Uiso 0.447(11) 1 calc R U P A 2
C5B C 0.8555(12) 0.3017(6) 0.498(2) 0.048(3) Uani 0.447(11) 1 d D U P A 2
H5B H 0.903489 0.328233 0.422051 0.057 Uiso 0.447(11) 1 calc R U P A 2
C4B C 0.8059(13) 0.3809(14) 0.5760(17) 0.047(3) Uani 0.447(11) 1 d D U P A 2
H4B H 0.837955 0.444990 0.544309 0.057 Uiso 0.447(11) 1 calc R 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
Pr1 C6 2.627(5) . ?
Pr1 C6 2.627(5) 7_565 ?
Pr1 C9 2.637(5) 7_565 ?
Pr1 C9 2.637(5) . ?
Pr1 C5A 2.815(15) 7_565 ?
Pr1 C5A 2.815(16) . ?
Pr1 C7 2.631(6) 7_565 ?
Pr1 C7 2.631(6) . ?
Pr1 C8 2.639(6) . ?
Pr1 C8 2.639(6) 7_565 ?
Pr1 C1A 2.749(15) . ?
Pr1 C1B 2.84(2) . ?
C6 C6 1.380(16) 7_565 ?
C6 H6 0.9500 . ?
C6 C7 1.385(9) . ?
C9 C9 1.394(17) 7_565 ?
C9 H9 0.9500 . ?
C9 C8 1.382(9) . ?
C5A C5A 1.386(14) 7_565 ?
C5A H5A 0.9500 . ?
C5A C4A 1.383(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(9) . ?
C8 H8 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.383(10) . ?
C2A C1A 1.387(11) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.386(10) . ?
C3A H3A 0.9500 . ?
C1A H1A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.370(11) 7_565 ?
C1B C2B 1.370(11) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.367(11) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.366(11) . ?
C5B C5B 1.327(15) 7_565 ?
C5B H5B 0.9500 . ?
C5B C4B 1.367(11) . ?
C4B H4B 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
C6 Pr1 C6 30.5(4) . 7_565 ?
C6 Pr1 C9 86.97(16) . 7_565 ?
C6 Pr1 C9 78.94(18) . . ?
C6 Pr1 C9 78.94(18) 7_565 7_565 ?
C6 Pr1 C9 86.97(16) 7_565 . ?
C6 Pr1 C5A 150.1(2) 7_565 . ?
C6 Pr1 C5A 174.9(4) 7_565 7_565 ?
C6 Pr1 C5A 150.1(2) . 7_565 ?
C6 Pr1 C5A 174.9(4) . . ?
C6 Pr1 C7 58.2(3) . 7_565 ?
C6 Pr1 C7 30.5(2) . . ?
C6 Pr1 C7 30.5(2) 7_565 7_565 ?
C6 Pr1 C7 58.2(3) 7_565 . ?
C6 Pr1 C8 58.3(2) 7_565 7_565 ?
C6 Pr1 C8 58.3(2) . . ?
C6 Pr1 C8 78.9(2) 7_565 . ?
C6 Pr1 C8 78.9(2) . 7_565 ?
C6 Pr1 C1A 108.6(4) 7_565 . ?
C6 Pr1 C1A 108.6(4) . . ?
C6 Pr1 C1B 164.76(18) 7_565 . ?
C6 Pr1 C1B 164.76(18) . . ?
C9 Pr1 C9 30.6(4) . 7_565 ?
C9 Pr1 C5A 98.1(4) 7_565 . ?
C9 Pr1 C5A 98.1(4) . 7_565 ?
C9 Pr1 C5A 105.7(4) 7_565 7_565 ?
C9 Pr1 C5A 105.7(4) . . ?
C9 Pr1 C8 58.1(3) 7_565 . ?
C9 Pr1 C8 58.1(3) . 7_565 ?
C9 Pr1 C8 30.4(2) 7_565 7_565 ?
C9 Pr1 C8 30.4(2) . . ?
C9 Pr1 C1A 160.8(3) 7_565 . ?
C9 Pr1 C1A 160.8(3) . . ?
C9 Pr1 C1B 96.7(6) 7_565 . ?
C9 Pr1 C1B 96.7(6) . . ?
C5A Pr1 C5A 28.5(3) . 7_565 ?
C7 Pr1 C9 58.2(2) . . ?
C7 Pr1 C9 58.2(2) 7_565 7_565 ?
C7 Pr1 C9 79.0(2) 7_565 . ?
C7 Pr1 C9 79.0(2) . 7_565 ?
C7 Pr1 C5A 124.2(3) 7_565 . ?
C7 Pr1 C5A 151.1(3) . . ?
C7 Pr1 C5A 124.2(3) . 7_565 ?
C7 Pr1 C5A 151.1(3) 7_565 7_565 ?
C7 Pr1 C7 78.9(3) . 7_565 ?
C7 Pr1 C8 86.85(19) 7_565 . ?
C7 Pr1 C8 30.6(2) . . ?
C7 Pr1 C8 86.85(19) . 7_565 ?
C7 Pr1 C8 30.6(2) 7_565 7_565 ?
C7 Pr1 C1A 120.1(3) . . ?
C7 Pr1 C1A 120.1(3) 7_565 . ?
C7 Pr1 C1B 135.8(3) 7_565 . ?
C7 Pr1 C1B 135.8(3) . . ?
C8 Pr1 C5A 125.1(3) 7_565 7_565 ?
C8 Pr1 C5A 125.1(3) . . ?
C8 Pr1 C5A 105.2(3) 7_565 . ?
C8 Pr1 C5A 105.2(3) . 7_565 ?
C8 Pr1 C8 78.6(3) . 7_565 ?
C8 Pr1 C1A 139.74(18) . . ?
C8 Pr1 C1A 139.74(18) 7_565 . ?
C8 Pr1 C1B 111.4(5) . . ?
C8 Pr1 C1B 111.4(5) 7_565 . ?
C1A Pr1 C5A 66.3(5) . 7_565 ?
C1A Pr1 C5A 66.3(5) . . ?
Pr1 C6 H6 133.3 . . ?
C6 C6 Pr1 74.77(18) 7_565 . ?
C6 C6 H6 112.4 7_565 . ?
C6 C6 C7 135.2(4) 7_565 . ?
C7 C6 Pr1 74.9(3) . . ?
C7 C6 H6 112.4 . . ?
Pr1 C9 H9 133.2 . . ?
C9 C9 Pr1 74.68(19) 7_565 . ?
C9 C9 H9 112.6 7_565 . ?
C8 C9 Pr1 74.9(3) . . ?
C8 C9 C9 134.9(4) . 7_565 ?
C8 C9 H9 112.6 . . ?
Pr1 C5A H5A 134.9 . . ?
C5A C5A Pr1 75.75(15) 7_565 . ?
C5A C5A H5A 108.2 7_565 . ?
C4A C5A Pr1 78.7(8) . . ?
C4A C5A C5A 143.5(9) . 7_565 ?
C4A C5A H5A 108.2 . . ?
Pr1 C7 H7 133.1 . . ?
C6 C7 Pr1 74.6(4) . . ?
C6 C7 H7 112.6 . . ?
C6 C7 C8 134.8(7) . . ?
C8 C7 Pr1 75.0(4) . . ?
C8 C7 H7 112.6 . . ?
Pr1 C8 H8 134.2 . . ?
C9 C8 Pr1 74.8(4) . . ?
C9 C8 C7 135.1(7) . . ?
C9 C8 H8 112.4 . . ?
C7 C8 Pr1 74.4(4) . . ?
C7 C8 H8 112.4 . . ?
Pr1 C2A H2A 119.2 . . ?
C3A C2A Pr1 75.9(7) . . ?
C3A C2A H2A 125.8 . . ?
C3A C2A C1A 108.4(11) . . ?
C1A C2A Pr1 70.9(8) . . ?
C1A C2A H2A 125.8 . . ?
Pr1 C4A H4A 137.2 . . ?
C5A C4A Pr1 73.2(8) . . ?
C5A C4A H4A 111.7 . . ?
C5A C4A C3A 136.6(15) . . ?
C3A C4A Pr1 75.3(7) . . ?
C3A C4A H4A 111.7 . . ?
Pr1 C3A H3A 127.1 . . ?
C2A C3A Pr1 76.2(7) . . ?
C2A C3A C4A 134.5(13) . . ?
C2A C3A H3A 112.8 . . ?
C4A C3A Pr1 76.8(7) . . ?
C4A C3A H3A 112.8 . . ?
Pr1 C1A H1A 113.2 . . ?
C2A C1A Pr1 80.6(8) 7_565 . ?
C2A C1A Pr1 80.6(8) . . ?
C2A C1A C2A 131.1(18) 7_565 . ?
C2A C1A H1A 114.4 . . ?
C2A C1A H1A 114.4 7_565 . ?
Pr1 C1B H1B 127.6 . . ?
C2B C1B Pr1 77.1(13) 7_565 . ?
C2B C1B Pr1 77.1(13) . . ?
C2B C1B H1B 111.5 . . ?
C2B C1B H1B 111.5 7_565 . ?
Pr1 C2B H2B 135.7 . . ?
C1B C2B Pr1 75.1(13) . . ?
C1B C2B H2B 109.6 . . ?
C3B C2B Pr1 77.1(10) . . ?
C3B C2B C1B 141(2) . . ?
C3B C2B H2B 109.6 . . ?
Pr1 C3B H3B 134.2 . . ?
C2B C3B Pr1 75.4(10) . . ?
C2B C3B H3B 110.4 . . ?
C4B C3B Pr1 76.5(10) . . ?
C4B C3B C2B 139(2) . . ?
C4B C3B H3B 110.4 . . ?
Pr1 C5B H5B 131.4 . . ?
C5B C5B Pr1 76.79(15) 7_565 . ?
C5B C5B H5B 111.0 7_565 . ?
C5B C5B C4B 138.0(10) 7_565 . ?
C4B C5B Pr1 75.8(9) . . ?
C4B C5B H5B 111.0 . . ?
Pr1 C4B H4B 137.6 . . ?
C3B C4B Pr1 76.1(10) . . ?
C3B C4B C5B 143.1(18) . . ?
C3B C4B H4B 108.4 . . ?
C5B C4B Pr1 76.9(9) . . ?
C5B C4B H4B 108.4 . . ?

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
Pr1 C6 C7 C8 49.2(7) . . . . ?
Pr1 C9 C8 C7 -48.0(7) . . . . ?
Pr1 C5A C4A C3A -45.2(17) . . . . ?
Pr1 C7 C8 C9 48.1(7) . . . . ?
Pr1 C2A C3A C4A 55.2(14) . . . . ?
Pr1 C2A C1A C2A 68.7(18) . . . 7_565 ?
Pr1 C4A C3A C2A -55.0(14) . . . . ?
Pr1 C1B C2B C3B -46(3) . . . . ?
Pr1 C2B C3B C4B -48(2) . . . . ?
Pr1 C3B C4B C5B -44(3) . . . . ?
Pr1 C5B C4B C3B 44(2) . . . . ?
C6 C6 C7 Pr1 -48.9(4) 7_565 . . . ?
C6 C6 C7 C8 0.3(10) 7_565 . . . ?
C6 C7 C8 Pr1 -49.1(7) . . . . ?
C6 C7 C8 C9 -1.0(13) . . . . ?
C9 C9 C8 Pr1 49.0(4) 7_565 . . . ?
C9 C9 C8 C7 1.0(10) 7_565 . . . ?
C5A C5A C4A Pr1 46.2(11) 7_565 . . . ?
C5A C5A C4A C3A 1(3) 7_565 . . . ?
C5A C4A C3A Pr1 44.6(17) . . . . ?
C5A C4A C3A C2A -10(3) . . . . ?
C3A C2A C1A Pr1 67.3(9) . . . . ?
C3A C2A C1A C2A 136.0(16) . . . 7_565 ?
C1A C2A C3A Pr1 -64.0(10) . . . . ?
C1A C2A C3A C4A -9(2) . . . . ?
C1B C2B C3B Pr1 46(3) . . . . ?
C1B C2B C3B C4B -2(4) . . . . ?
C2B C1B C2B Pr1 54(3) 7_565 . . . ?
C2B C1B C2B C3B 8(6) 7_565 . . . ?
C2B C3B C4B Pr1 48(2) . . . . ?
C2B C3B C4B C5B 4(4) . . . . ?
C5B C5B C4B Pr1 -50.7(11) 7_565 . . . ?
C5B C5B C4B C3B -7(4) 7_565 . . . ?

_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_2-La-trans
_database_code_depnum_ccdc_archive 'CCDC 2370455'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 La'
_chemical_formula_sum            'C17 H17 La'
_chemical_formula_weight         360.21
_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'
La La -0.2871 2.4523 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.1385(7)
_cell_length_b                   12.7452(11)
_cell_length_c                   8.9543(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1385.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10162
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_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       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.340
_diffrn_reflns_theta_min         2.780
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
 672 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1221
_reflns_number_total             1840
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      0.923
_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)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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 \\sim C1C: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
4. Others
 1*[Sof(C1A)+Sof(H1A)]+1*[Sof(C1C)+Sof(H1C)]+1*[Sof(C1B)+Sof(H1B)]=1 with esd
 of 0.001
 1*[Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4A)+Sof(C5A)+Sof(H5A)]+1*
 [Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+Sof(C4B)+Sof(H4B)+Sof(C5B)+Sof(H5B)]=1
 with esd of 0.0001
 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)
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=FVAR(3)
 Sof(C1A)=Sof(H1A)=0.5*FVAR(5)
 Sof(C1C)=Sof(H1C)=0.5*FVAR(6)
 Sof(C1B)=Sof(H1B)=0.5*FVAR(7)
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), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.38258(2) 0.250000 0.50350(2) 0.02092(8) Uani 1 2 d S T P . .
C1A C 0.1418(17) 0.250000 0.510(3) 0.036(3) Uani 0.262(11) 2 d DS TU P A 1
H1A H 0.091571 0.250000 0.591641 0.043 Uiso 0.262(11) 2 calc R U P A 1
C2A C 0.1672(7) 0.3510(7) 0.4691(10) 0.0391(19) Uani 0.463(3) 1 d D U P A 1
H2A H 0.121460 0.398426 0.522604 0.047 Uiso 0.463(3) 1 calc R U P A 1
C3A C 0.2376(7) 0.4082(7) 0.3749(10) 0.0410(18) Uani 0.463(3) 1 d D U P A 1
H3A H 0.231813 0.481318 0.393671 0.049 Uiso 0.463(3) 1 calc R U P A 1
C4A C 0.3112(7) 0.3887(7) 0.2655(9) 0.0389(18) Uani 0.463(3) 1 d D U P A 1
H4A H 0.339393 0.452434 0.225965 0.047 Uiso 0.463(3) 1 calc R U P A 1
C5A C 0.3579(8) 0.3029(5) 0.1934(9) 0.039(2) Uani 0.463(3) 1 d D U P A 1
H5A H 0.406722 0.327285 0.118124 0.047 Uiso 0.463(3) 1 calc R U P A 1
C1B C 0.3751(10) 0.250000 0.1801(12) 0.027(2) Uani 0.483(11) 2 d DS TU P A 2
H1B H 0.435128 0.250000 0.112085 0.032 Uiso 0.483(11) 2 calc R U P A 2
C2B C 0.3458(6) 0.3533(6) 0.2134(8) 0.0314(15) Uani 0.537(3) 1 d D U P A 2
H2B H 0.387010 0.401266 0.154475 0.038 Uiso 0.537(3) 1 calc R U P A 2
C3B C 0.2740(5) 0.4062(6) 0.3073(7) 0.0332(14) Uani 0.537(3) 1 d D U P A 2
H3B H 0.279566 0.479586 0.290036 0.040 Uiso 0.537(3) 1 calc R U P A 2
C4B C 0.1976(6) 0.3875(7) 0.4168(7) 0.0408(15) Uani 0.537(3) 1 d D U P A 2
H4B H 0.170360 0.452270 0.454063 0.049 Uiso 0.537(3) 1 calc R U P A 2
C5B C 0.1464(6) 0.3040(5) 0.4921(8) 0.0440(16) Uani 0.537(3) 1 d D U P A 2
H5B H 0.096617 0.329948 0.565204 0.053 Uiso 0.537(3) 1 calc R U P A 2
C1C C 0.1616(14) 0.250000 0.396(2) 0.044(3) Uani 0.256(9) 2 d S TU P A 3
C6A C 0.3883(4) 0.3067(4) 0.7923(4) 0.0238(13) Uani 0.689(11) 1 d . U P A 4
H6A H 0.334756 0.335397 0.857945 0.029 Uiso 0.689(11) 1 calc R U P A 4
C7A C 0.4492(4) 0.3840(4) 0.7177(6) 0.0246(13) Uani 0.689(11) 1 d . U P A 4
H7A H 0.427073 0.453037 0.744092 0.030 Uiso 0.689(11) 1 calc R U P A 4
C8A C 0.5340(4) 0.3832(4) 0.6148(5) 0.0253(13) Uani 0.689(11) 1 d . U P A 4
H8A H 0.556107 0.452086 0.587576 0.030 Uiso 0.689(11) 1 calc R U P A 4
C9A C 0.5955(4) 0.3064(5) 0.5406(5) 0.0270(13) Uani 0.689(11) 1 d . U P A 4
H9A H 0.649385 0.335228 0.475543 0.032 Uiso 0.689(11) 1 calc R U P A 4
C6B C 0.3827(16) 0.250000 0.8016(19) 0.027(3) Uani 0.311(11) 2 d S TU P A 5
H6B H 0.323856 0.250000 0.871578 0.032 Uiso 0.311(11) 2 calc R U P A 5
C7B C 0.4193(11) 0.3536(10) 0.7581(13) 0.026(2) Uani 0.311(11) 1 d . U P A 5
H7B H 0.380261 0.407593 0.808538 0.032 Uiso 0.311(11) 1 calc R U P A 5
C8B C 0.4948(10) 0.3914(8) 0.6641(12) 0.026(2) Uani 0.311(11) 1 d . U P A 5
H8B H 0.495814 0.465879 0.665900 0.031 Uiso 0.311(11) 1 calc R U P A 5
C9B C 0.5698(10) 0.3537(10) 0.5675(13) 0.027(2) Uani 0.311(11) 1 d . U P A 5
H9B H 0.609945 0.406972 0.517114 0.033 Uiso 0.311(11) 1 calc R U P A 5
C10B C 0.6014(13) 0.250000 0.5251(17) 0.027(3) Uani 0.311(11) 2 d S TU P A 5
H10B H 0.657060 0.250000 0.450518 0.033 Uiso 0.311(11) 2 calc R U P A 5
H1C H 0.187(10) 0.250000 0.278(13) 0.033 Uiso 0.256(9) 2 d S U P . .


_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
La1 C1A 2.92(2) . ?
La1 C2A 2.931(8) 7_565 ?
La1 C2A 2.931(8) . ?
La1 C3A 2.913(8) 7_565 ?
La1 C3A 2.913(8) . ?
La1 C4A 2.901(8) . ?
La1 C4A 2.901(8) 7_565 ?
La1 C5A 2.873(8) . ?
La1 C5A 2.873(8) 7_565 ?
La1 C1B 2.897(11) . ?
La1 C2B 2.947(7) 7_565 ?
La1 C2B 2.947(7) . ?
La1 C3B 2.965(7) 7_565 ?
La1 C3B 2.965(7) . ?
La1 C4B 2.952(7) . ?
La1 C4B 2.952(7) 7_565 ?
La1 C5B 2.951(7) . ?
La1 C5B 2.951(7) 7_565 ?
La1 C1C 2.851(16) . ?
La1 C6A 2.686(4) 7_565 ?
La1 C6A 2.686(4) . ?
La1 C7A 2.693(4) 7_565 ?
La1 C7A 2.693(4) . ?
La1 C8A 2.693(4) 7_565 ?
La1 C8A 2.693(4) . ?
La1 C9A 2.703(4) . ?
La1 C9A 2.703(4) 7_565 ?
La1 C6B 2.670(17) . ?
La1 C7B 2.672(11) . ?
La1 C7B 2.672(11) 7_565 ?
La1 C8B 2.677(10) 7_565 ?
La1 C8B 2.677(10) . ?
La1 C9B 2.690(11) . ?
La1 C9B 2.690(11) 7_565 ?
La1 C10B 2.663(15) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.375(10) . ?
C1A C2A 1.375(10) 7_565 ?
C2A H2A 0.9500 . ?
C2A C3A 1.404(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.349(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.390(9) . ?
C5A C5A 1.349(13) 7_565 ?
C5A H5A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.396(8) 7_565 ?
C1B C2B 1.396(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.386(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.371(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.405(8) . ?
C5B C5B 1.376(13) 7_565 ?
C5B H5B 0.9500 . ?
C1C H1C 1.10(12) . ?
C6A C6A 1.445(11) 7_565 ?
C6A H6A 0.9500 . ?
C6A C7A 1.401(6) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.382(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.399(6) . ?
C9A C9A 1.437(12) 7_565 ?
C9A H9A 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.446(15) . ?
C6B C7B 1.446(15) 7_565 ?
C7B H7B 0.9500 . ?
C7B C8B 1.335(12) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.344(12) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.427(14) . ?
C10B H10B 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
C1A La1 C2A 27.16(19) . . ?
C1A La1 C2A 27.16(19) . 7_565 ?
C1A La1 C2B 82.3(4) . 7_565 ?
C1A La1 C3B 64.4(3) . 7_565 ?
C1A La1 C4B 41.0(2) . 7_565 ?
C1A La1 C5B 13.86(15) . 7_565 ?
C2A La1 C2A 52.1(3) . 7_565 ?
C2A La1 C2B 64.9(2) 7_565 7_565 ?
C2A La1 C2B 88.2(2) . 7_565 ?
C2A La1 C3B 41.05(17) 7_565 7_565 ?
C2A La1 C3B 80.6(2) . 7_565 ?
C2A La1 C4B 63.6(2) . 7_565 ?
C2A La1 C4B 14.76(14) 7_565 7_565 ?
C2A La1 C5B 13.33(15) 7_565 7_565 ?
C2A La1 C5B 39.8(2) . 7_565 ?
C3A La1 C1A 53.4(3) 7_565 . ?
C3A La1 C1A 53.4(3) . . ?
C3A La1 C2A 74.0(2) . 7_565 ?
C3A La1 C2A 27.80(15) 7_565 7_565 ?
C3A La1 C2A 27.80(15) . . ?
C3A La1 C2A 74.0(2) 7_565 . ?
C3A La1 C3A 87.6(3) . 7_565 ?
C3A La1 C2B 41.48(18) 7_565 7_565 ?
C3A La1 C2B 82.5(2) . 7_565 ?
C3A La1 C3B 14.63(14) 7_565 7_565 ?
C3A La1 C3B 87.82(18) . 7_565 ?
C3A La1 C4B 13.05(14) 7_565 7_565 ?
C3A La1 C4B 81.2(2) . 7_565 ?
C3A La1 C5B 40.35(18) 7_565 7_565 ?
C3A La1 C5B 63.9(2) . 7_565 ?
C4A La1 C1A 73.5(4) . . ?
C4A La1 C1A 73.5(4) 7_565 . ?
C4A La1 C2A 52.3(2) 7_565 7_565 ?
C4A La1 C2A 85.6(2) . 7_565 ?
C4A La1 C2A 52.3(2) . . ?
C4A La1 C2A 85.6(2) 7_565 . ?
C4A La1 C3A 26.83(16) . . ?
C4A La1 C3A 26.83(16) 7_565 7_565 ?
C4A La1 C3A 87.2(3) . 7_565 ?
C4A La1 C3A 87.2(3) 7_565 . ?
C4A La1 C4A 75.1(4) 7_565 . ?
C4A La1 C2B 15.18(16) 7_565 7_565 ?
C4A La1 C2B 65.1(3) . 7_565 ?
C4A La1 C3B 80.85(18) . 7_565 ?
C4A La1 C3B 12.21(15) 7_565 7_565 ?
C4A La1 C4B 38.55(17) 7_565 7_565 ?
C4A La1 C4B 86.6(2) . 7_565 ?
C4A La1 C5B 80.0(2) . 7_565 ?
C4A La1 C5B 62.8(2) 7_565 7_565 ?
C5A La1 C1A 85.2(5) 7_565 . ?
C5A La1 C1A 85.2(5) . . ?
C5A La1 C2A 84.7(2) 7_565 . ?
C5A La1 C2A 84.7(2) . 7_565 ?
C5A La1 C2A 72.7(2) 7_565 7_565 ?
C5A La1 C2A 72.7(2) . . ?
C5A La1 C3A 52.6(2) 7_565 7_565 ?
C5A La1 C3A 52.6(2) . . ?
C5A La1 C3A 73.6(3) 7_565 . ?
C5A La1 C3A 73.6(3) . 7_565 ?
C5A La1 C4A 27.86(17) 7_565 7_565 ?
C5A La1 C4A 53.3(3) . 7_565 ?
C5A La1 C4A 53.3(3) 7_565 . ?
C5A La1 C4A 27.86(17) . . ?
C5A La1 C5A 27.2(3) 7_565 . ?
C5A La1 C2B 13.39(15) 7_565 7_565 ?
C5A La1 C2B 40.3(2) . 7_565 ?
C5A La1 C3B 39.03(17) 7_565 7_565 ?
C5A La1 C3B 62.5(2) . 7_565 ?
C5A La1 C4B 61.8(2) 7_565 7_565 ?
C5A La1 C4B 78.8(2) . 7_565 ?
C5A La1 C5B 85.4(2) . 7_565 ?
C5A La1 C5B 79.1(2) 7_565 7_565 ?
C1B La1 C2B 27.62(15) . . ?
C1B La1 C3B 52.67(18) . . ?
C1B La1 C4B 73.3(2) . . ?
C1B La1 C5B 86.3(3) . . ?
C2B La1 C2B 53.1(3) 7_565 . ?
C2B La1 C3B 73.1(2) 7_565 . ?
C2B La1 C3B 27.12(13) . . ?
C2B La1 C4B 52.24(17) . . ?
C2B La1 C4B 85.3(2) 7_565 . ?
C2B La1 C5B 85.8(2) 7_565 . ?
C2B La1 C5B 73.6(2) . . ?
C3B La1 C3B 84.4(3) 7_565 . ?
C4B La1 C3B 84.5(2) 7_565 . ?
C4B La1 C3B 26.79(13) . . ?
C5B La1 C3B 72.8(2) 7_565 . ?
C5B La1 C3B 52.47(17) . . ?
C5B La1 C4B 27.54(16) . . ?
C5B La1 C4B 52.4(2) 7_565 . ?
C5B La1 C5B 27.0(3) 7_565 . ?
C6A La1 C7A 58.5(2) 7_565 . ?
C6A La1 C7A 30.20(12) . . ?
C6A La1 C8A 78.20(16) 7_565 . ?
C6A La1 C8A 57.07(13) . . ?
C6A La1 C9A 85.89(13) 7_565 . ?
C6A La1 C9A 77.60(13) . . ?
C6A La1 C9B 69.0(3) 7_565 7_565 ?
C6A La1 C9B 84.6(3) . 7_565 ?
C7A La1 C8A 29.73(12) . . ?
C7A La1 C8A 86.04(14) 7_565 . ?
C7A La1 C9A 78.09(16) 7_565 . ?
C7A La1 C9A 57.09(14) . . ?
C8A La1 C8A 78.1(2) 7_565 . ?
C8A La1 C9A 58.0(2) 7_565 . ?
C8A La1 C9A 30.05(13) . . ?
C9A La1 C9A 30.8(3) 7_565 . ?
C6B La1 C7B 31.4(3) . . ?
C6B La1 C8B 57.5(4) . . ?
C6B La1 C9B 77.7(4) . . ?
C6B La1 C9B 77.7(4) . 7_565 ?
C7B La1 C7B 59.2(6) 7_565 . ?
C7B La1 C8B 77.8(4) 7_565 . ?
C7B La1 C8B 28.9(3) . . ?
C7B La1 C9B 85.4(3) 7_565 . ?
C7B La1 C9B 55.6(3) 7_565 7_565 ?
C7B La1 C9B 85.4(3) . 7_565 ?
C7B La1 C9B 55.6(3) . . ?
C8B La1 C8B 84.6(4) 7_565 . ?
C8B La1 C9B 77.7(4) . 7_565 ?
C8B La1 C9B 29.0(3) 7_565 7_565 ?
C8B La1 C9B 77.7(4) 7_565 . ?
C8B La1 C9B 29.0(3) . . ?
C9B La1 C9B 58.8(6) . 7_565 ?
C10B La1 C6B 85.8(5) . . ?
C10B La1 C7B 76.8(4) . . ?
C10B La1 C8B 56.9(3) . . ?
C10B La1 C9B 30.9(3) . 7_565 ?
C10B La1 C9B 30.9(3) . . ?
La1 C1A H1A 131.1 . . ?
C2A C1A La1 76.7(10) 7_565 . ?
C2A C1A La1 76.7(10) . . ?
C2A C1A H1A 110.5 . . ?
C2A C1A H1A 110.5 7_565 . ?
C2A C1A C2A 139(2) . 7_565 ?
La1 C2A H2A 138.4 . . ?
C1A C2A La1 76.1(10) . . ?
C1A C2A H2A 109.2 . . ?
C1A C2A C3A 141.6(13) . . ?
C3A C2A La1 75.4(4) . . ?
C3A C2A H2A 109.2 . . ?
La1 C3A H3A 130.9 . . ?
C2A C3A La1 76.8(5) . . ?
C2A C3A H3A 111.0 . . ?
C4A C3A La1 76.1(5) . . ?
C4A C3A C2A 138.1(9) . . ?
C4A C3A H3A 111.0 . . ?
La1 C4A H4A 133.4 . . ?
C3A C4A La1 77.1(4) . . ?
C3A C4A H4A 110.6 . . ?
C3A C4A C5A 138.7(8) . . ?
C5A C4A La1 74.9(4) . . ?
C5A C4A H4A 110.6 . . ?
La1 C5A H5A 134.2 . . ?
C4A C5A La1 77.2(4) . . ?
C4A C5A H5A 109.1 . . ?
C5A C5A La1 76.42(14) 7_565 . ?
C5A C5A C4A 141.8(5) 7_565 . ?
C5A C5A H5A 109.1 7_565 . ?
La1 C1B H1B 128.1 . . ?
C2B C1B La1 78.2(6) 7_565 . ?
C2B C1B La1 78.2(6) . . ?
C2B C1B H1B 109.4 . . ?
C2B C1B H1B 109.4 7_565 . ?
C2B C1B C2B 141.2(12) 7_565 . ?
La1 C2B H2B 134.2 . . ?
C1B C2B La1 74.2(6) . . ?
C1B C2B H2B 110.8 . . ?
C3B C2B La1 77.2(4) . . ?
C3B C2B C1B 138.5(9) . . ?
C3B C2B H2B 110.8 . . ?
La1 C3B H3B 136.5 . . ?
C2B C3B La1 75.7(4) . . ?
C2B C3B H3B 109.6 . . ?
C4B C3B La1 76.1(4) . . ?
C4B C3B C2B 140.8(7) . . ?
C4B C3B H3B 109.6 . . ?
La1 C4B H4B 133.5 . . ?
C3B C4B La1 77.1(4) . . ?
C3B C4B H4B 109.6 . . ?
C3B C4B C5B 140.8(7) . . ?
C5B C4B La1 76.2(4) . . ?
C5B C4B H4B 109.6 . . ?
La1 C5B H5B 132.5 . . ?
C4B C5B La1 76.3(4) . . ?
C4B C5B H5B 110.4 . . ?
C5B C5B La1 76.51(13) 7_565 . ?
C5B C5B C4B 139.2(4) 7_565 . ?
C5B C5B H5B 110.4 7_565 . ?
La1 C1C H1C 94(7) . . ?
La1 C6A H6A 133.0 . . ?
C6A C6A La1 74.40(12) 7_565 . ?
C6A C6A H6A 112.7 7_565 . ?
C7A C6A La1 75.2(2) . . ?
C7A C6A H6A 112.7 . . ?
La1 C7A H7A 132.8 . . ?
C6A C7A La1 74.6(2) . . ?
C6A C7A H7A 112.6 . . ?
C8A C7A La1 75.2(3) . . ?
C8A C7A C6A 134.9(5) . . ?
C8A C7A H7A 112.6 . . ?
La1 C8A H8A 132.9 . . ?
C7A C8A La1 75.1(3) . . ?
C7A C8A H8A 112.0 . . ?
C7A C8A C9A 136.0(5) . . ?
C9A C8A La1 75.4(3) . . ?
C9A C8A H8A 112.0 . . ?
La1 C9A H9A 133.3 . . ?
C8A C9A La1 74.6(2) . . ?
C8A C9A H9A 112.8 . . ?
C9A C9A La1 74.59(13) 7_565 . ?
C9A C9A H9A 112.8 7_565 . ?
La1 C6B H6B 131.2 . . ?
C7B C6B La1 74.4(8) . . ?
C7B C6B La1 74.4(8) 7_565 . ?
C7B C6B H6B 114.1 . . ?
C7B C6B H6B 114.1 7_565 . ?
La1 C7B H7B 132.9 . . ?
C6B C7B La1 74.2(8) . . ?
C6B C7B H7B 112.4 . . ?
C8B C7B La1 75.8(6) . . ?
C8B C7B C6B 135.3(13) . . ?
C8B C7B H7B 112.4 . . ?
La1 C8B H8B 133.5 . . ?
C7B C8B La1 75.3(7) . . ?
C7B C8B H8B 111.1 . . ?
C7B C8B C9B 137.9(12) . . ?
C9B C8B La1 76.0(6) . . ?
C9B C8B H8B 111.1 . . ?
La1 C9B H9B 133.1 . . ?
C8B C9B La1 75.0(7) . . ?
C8B C9B H9B 113.4 . . ?
C8B C9B C10B 133.1(13) . . ?
C10B C9B La1 73.5(8) . . ?
C10B C9B H9B 113.4 . . ?
La1 C10B H10B 131.2 . . ?
C9B C10B La1 75.6(8) . . ?
C9B C10B La1 75.6(8) 7_565 . ?
C9B C10B C9B 135.6(16) . 7_565 ?
C9B C10B H10B 112.2 . . ?
C9B C10B H10B 112.2 7_565 . ?

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
La1 C1A C2A C3A 43.2(17) . . . . ?
La1 C2A C3A C4A 51.0(9) . . . . ?
La1 C3A C4A C5A 48.2(10) . . . . ?
La1 C4A C5A C5A 47.3(6) . . . 7_565 ?
La1 C1B C2B C3B -48.1(10) . . . . ?
La1 C2B C3B C4B -45.3(8) . . . . ?
La1 C3B C4B C5B -48.1(9) . . . . ?
La1 C4B C5B C5B -49.4(4) . . . 7_565 ?
La1 C6A C7A C8A -49.6(5) . . . . ?
La1 C7A C8A C9A -49.3(5) . . . . ?
La1 C8A C9A C9A -49.0(2) . . . 7_565 ?
La1 C6B C7B C8B -49.6(15) . . . . ?
La1 C7B C8B C9B -48.5(14) . . . . ?
La1 C8B C9B C10B -49.1(14) . . . . ?
La1 C9B C10B C9B -51.0(18) . . . 7_565 ?
C1A C2A C3A La1 -43.3(18) . . . . ?
C1A C2A C3A C4A 8(2) . . . . ?
C2A C1A C2A La1 -51(3) 7_565 . . . ?
C2A C1A C2A C3A -8(4) 7_565 . . . ?
C2A C3A C4A La1 -51.2(9) . . . . ?
C2A C3A C4A C5A -3.0(17) . . . . ?
C3A C4A C5A La1 -48.8(10) . . . . ?
C3A C4A C5A C5A -1.5(15) . . . 7_565 ?
C1B C2B C3B La1 47.3(10) . . . . ?
C1B C2B C3B C4B 2.1(16) . . . . ?
C2B C1B C2B La1 53.5(16) 7_565 . . . ?
C2B C1B C2B C3B 5(2) 7_565 . . . ?
C2B C3B C4B La1 45.2(8) . . . . ?
C2B C3B C4B C5B -2.9(15) . . . . ?
C3B C4B C5B La1 48.3(9) . . . . ?
C3B C4B C5B C5B -1.1(13) . . . 7_565 ?
C6A C6A C7A La1 49.2(2) 7_565 . . . ?
C6A C6A C7A C8A -0.3(7) 7_565 . . . ?
C6A C7A C8A La1 49.4(5) . . . . ?
C6A C7A C8A C9A 0.1(8) . . . . ?
C7A C8A C9A La1 49.2(5) . . . . ?
C7A C8A C9A C9A 0.2(7) . . . 7_565 ?
C6B C7B C8B La1 49.1(15) . . . . ?
C6B C7B C8B C9B 1(3) . . . . ?
C7B C6B C7B La1 51.4(18) 7_565 . . . ?
C7B C6B C7B C8B 2(3) 7_565 . . . ?
C7B C8B C9B La1 48.3(14) . . . . ?
C7B C8B C9B C10B -1(2) . . . . ?
C8B C9B C10B La1 49.6(14) . . . . ?
C8B C9B C10B C9B -1(3) . . . 7_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   14.5
_STOE_evaluation_integration_B   0.7
_STOE_evaluation_integration_EMS 0.013
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 92.6
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.7
_STOE_evaluation_LANA_max_2theta_desired 58.7
_STOE_evaluation_LANA_mean_redundancy 7.9
_STOE_evaluation_LANA_number_refls_after_OR 14590
_STOE_evaluation_LANA_number_refls_outliers 627
_STOE_evaluation_LANA_number_refls_total 15217
_STOE_evaluation_LANA_number_refls_unique 1840
_STOE_evaluation_LANA_number_refls_written 14590
_STOE_evaluation_LANA_OR_c1      0.050
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      1.0
_STOE_evaluation_LANA_point_group mmm
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.8   13.0   19.2   25.4   31.6   37.8   44.0   50.2   56.4
#----------------------------------------------------------------------------
<Resolution>    5.29   3.08   2.15   1.59   1.30   1.09   0.95   0.84   0.77
N(total)         185    654    826   1293   2036   2702   3127   3340   1054
<Redundancy>    14.3   15.9    9.5    8.9    9.7    9.7    8.6    7.4    3.3
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0  100.0   68.1
<I/sigma>      151.4   54.8   56.0   28.8   20.3   11.5    8.2    5.1    2.9
R(int)         0.018  0.023  0.023  0.027  0.026  0.037  0.045  0.065  0.094
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     LP175
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '112 min'
_STOE_measurement_total_frame_number 672
_STOE_measurement_total_run_number 11
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_2-Y-cis
_database_code_depnum_ccdc_archive 'CCDC 2370452'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Y'
_chemical_formula_sum            'C17 H17 Y'
_chemical_formula_weight         310.21
_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'
Y Y -2.7962 3.5667 '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                   7.0169(6)
_cell_length_b                   8.7585(8)
_cell_length_c                   11.1560(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.791(6)
_cell_angle_gamma                90
_cell_volume                     671.15(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11340
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.645
_exptl_absorpt_correction_T_max  0.5377
_exptl_absorpt_correction_T_min  0.1133
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 -2 -4 0.0480
30 0 17 0.0547
20 1 -30 0.0515
-1 19 30 0.0973
-10 -2 5 0.0439
-9 -3 -10 0.0497
-30 2 17 0.0684
-13 -2 30 0.0609
0 -6 1 0.2325
-8 -1 -30 0.0544

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
 1414 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1314
_reflns_number_total             1534
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.297
_refine_diff_density_min         -4.351
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1254
_refine_ls_restrained_S_all      1.135
_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/[σ²(Fo²)+(0.0304P)²+46.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.2712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C11 \\sim C12-C13 \\sim C14-C13 \\sim C14-C15 \\sim C16-C15 \\sim C17-C16
\\sim C17-C9 \\sim C9-C10 ~
 C11-C10
 with sigma of 0.02
 C5-C4 \\sim C5-C6 \\sim C7-C6 \\sim C8-C7 \\sim C1-C8 \\sim C2-C1 \\sim C3-C2
\\sim C4-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C10 \\sim C9 \\sim C15 \\sim C16 \\sim C12 \\sim C11 \\sim
C17: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within
2A
C5 \\sim C4 \\sim C6 \\sim C1 \\sim C7 \\sim C2 \\sim C8 \\sim C3: within 2A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C10(H10), C9(H9), C15(H15), C16(H16), C12(H12), C11(H11),
 C17(H17), C5(H5), C4(H4), C6(H6), C1(H1), C7(H7), C2(H2), C8(H8), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y -0.0286(3) -0.0185(2) 1.02554(17) 0.0364(5) Uani 1 1 d . . . . .
C13 C -0.241(4) -0.010(3) 0.783(2) 0.044(3) Uani 1 1 d D U . A -1
H13 H -0.321441 -0.090820 0.744140 0.052 Uiso 1 1 calc R U . A -1
C14 C -0.077(3) -0.007(3) 0.741(2) 0.044(3) Uani 1 1 d D U . A -1
H14 H -0.051942 -0.099684 0.703126 0.053 Uiso 1 1 calc R U . A -1
C10 C -0.141(3) 0.263(3) 1.007(2) 0.041(3) Uani 1 1 d D U . A -1
H10 H -0.180631 0.318689 1.070744 0.049 Uiso 1 1 calc R U . A -1
C9 C 0.048(3) 0.301(3) 1.0057(19) 0.040(3) Uani 1 1 d D U . A -1
H9 H 0.118275 0.344602 1.079489 0.048 Uiso 1 1 calc R U . A -1
C15 C 0.060(3) 0.098(2) 0.7391(19) 0.042(3) Uani 1 1 d D U . A -1
H15 H 0.108994 0.087289 0.666224 0.051 Uiso 1 1 calc R U . A -1
C16 C 0.153(3) 0.214(2) 0.8068(17) 0.041(3) Uani 1 1 d D U . A -1
H16 H 0.248094 0.257361 0.767877 0.049 Uiso 1 1 calc R U . A -1
C12 C -0.334(4) 0.062(2) 0.8634(19) 0.042(3) Uani 1 1 d D U . A -1
H12 H -0.462696 0.024436 0.856296 0.050 Uiso 1 1 calc R U . A -1
C11 C -0.293(3) 0.173(2) 0.9514(19) 0.041(3) Uani 1 1 d D U . A -1
H11 H -0.405009 0.194200 0.983707 0.049 Uiso 1 1 calc R U . A -1
C17 C 0.150(3) 0.287(2) 0.9146(16) 0.040(3) Uani 1 1 d D U . A -1
H17 H 0.259797 0.352394 0.932900 0.048 Uiso 1 1 calc R U . A -1
C5 C -0.159(3) -0.234(2) 1.1313(18) 0.043(3) Uani 1 1 d D U . B -1
H5 H -0.284000 -0.271512 1.136806 0.051 Uiso 1 1 calc R U . B -1
C4 C -0.089(3) -0.119(3) 1.2178(18) 0.044(3) Uani 1 1 d D U . B -1
H4 H -0.179868 -0.090649 1.266289 0.053 Uiso 1 1 calc R U . B -1
C6 C -0.081(3) -0.304(2) 1.0392(18) 0.041(3) Uani 1 1 d D U . B -1
H6 H -0.165893 -0.382062 1.000041 0.050 Uiso 1 1 calc R U . B -1
C1 C 0.337(4) -0.097(2) 1.1049(18) 0.040(3) Uani 1 1 d D U . B -1
H1 H 0.466267 -0.067182 1.102331 0.048 Uiso 1 1 calc R U . B -1
C7 C 0.087(3) -0.294(3) 0.987(2) 0.040(3) Uani 1 1 d D U . B -1
H7 H 0.080092 -0.356277 0.916508 0.048 Uiso 1 1 calc R U . B -1
C2 C 0.260(4) -0.019(3) 1.196(2) 0.043(3) Uani 1 1 d D U . B -1
H2 H 0.339929 0.063230 1.231382 0.052 Uiso 1 1 calc R U . B -1
C8 C 0.261(3) -0.209(2) 1.0172(18) 0.039(3) Uani 1 1 d D U . B -1
H8 H 0.349786 -0.234392 0.966154 0.047 Uiso 1 1 calc R U . B -1
C3 C 0.090(3) -0.035(3) 1.248(2) 0.045(3) Uani 1 1 d D U . B -1
H3 H 0.098376 0.024387 1.320322 0.054 Uiso 1 1 calc R U . B -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
Y1 Y1 0.828(4) 3_557 ?
Y1 C13 2.81(3) . ?
Y1 C10 2.58(2) . ?
Y1 C9 2.87(2) . ?
Y1 C12 2.60(2) . ?
Y1 C11 2.51(2) . ?
Y1 C5 2.50(2) . ?
Y1 C4 2.43(2) . ?
Y1 C6 2.54(2) . ?
Y1 C1 2.63(2) . ?
Y1 C7 2.61(2) . ?
Y1 C2 2.48(3) . ?
Y1 C8 2.65(2) . ?
Y1 C3 2.46(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.335(14) . ?
C13 C12 1.361(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.328(14) . ?
C10 H10 0.9500 . ?
C10 C9 1.367(14) . ?
C10 C11 1.369(14) . ?
C9 H9 0.9500 . ?
C9 C17 1.362(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.350(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(14) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.415(14) . ?
C5 C6 1.400(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.434(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.422(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.423(14) . ?
C1 C8 1.413(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.431(15) . ?
C8 H8 0.9500 . ?
C3 H3 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
Y1 Y1 C13 64.2(6) 3_557 . ?
Y1 Y1 C10 75.8(6) 3_557 . ?
Y1 Y1 C9 55.9(4) 3_557 . ?
Y1 Y1 C12 82.0(6) 3_557 . ?
Y1 Y1 C11 86.6(6) 3_557 . ?
Y1 Y1 C5 153.9(5) 3_557 . ?
Y1 Y1 C4 160.8(6) 3_557 . ?
Y1 Y1 C6 121.7(5) 3_557 . ?
Y1 Y1 C1 75.9(6) 3_557 . ?
Y1 Y1 C7 92.1(5) 3_557 . ?
Y1 Y1 C2 95.5(6) 3_557 . ?
Y1 Y1 C8 74.9(6) 3_557 . ?
Y1 Y1 C3 127.3(6) 3_557 . ?
C13 Y1 C9 88.4(7) . . ?
C10 Y1 C13 78.8(7) . . ?
C10 Y1 C9 28.4(3) . . ?
C10 Y1 C12 59.6(5) . . ?
C10 Y1 C1 122.5(6) . . ?
C10 Y1 C7 165.8(9) . . ?
C10 Y1 C8 145.4(6) . . ?
C12 Y1 C13 28.8(4) . . ?
C12 Y1 C9 79.8(7) . . ?
C12 Y1 C1 155.9(8) . . ?
C12 Y1 C7 111.9(6) . . ?
C12 Y1 C8 132.4(5) . . ?
C11 Y1 C13 56.9(5) . . ?
C11 Y1 C10 31.2(4) . . ?
C11 Y1 C9 57.3(5) . . ?
C11 Y1 C12 31.1(3) . . ?
C11 Y1 C6 124.8(6) . . ?
C11 Y1 C1 152.8(7) . . ?
C11 Y1 C7 142.8(6) . . ?
C11 Y1 C8 158.5(8) . . ?
C5 Y1 C13 107.5(7) . . ?
C5 Y1 C10 128.6(6) . . ?
C5 Y1 C9 150.1(4) . . ?
C5 Y1 C12 101.8(7) . . ?
C5 Y1 C11 110.1(7) . . ?
C5 Y1 C6 32.3(3) . . ?
C5 Y1 C1 94.0(7) . . ?
C5 Y1 C7 62.3(5) . . ?
C5 Y1 C8 84.1(7) . . ?
C4 Y1 C13 134.7(7) . . ?
C4 Y1 C10 108.0(8) . . ?
C4 Y1 C9 119.3(5) . . ?
C4 Y1 C12 116.4(8) . . ?
C4 Y1 C11 106.4(8) . . ?
C4 Y1 C5 33.3(4) . . ?
C4 Y1 C6 62.5(6) . . ?
C4 Y1 C1 86.7(7) . . ?
C4 Y1 C7 85.9(7) . . ?
C4 Y1 C2 65.3(6) . . ?
C4 Y1 C8 94.4(7) . . ?
C4 Y1 C3 34.1(4) . . ?
C6 Y1 C13 91.6(7) . . ?
C6 Y1 C10 154.1(6) . . ?
C6 Y1 C9 177.2(5) . . ?
C6 Y1 C12 101.5(7) . . ?
C6 Y1 C1 82.3(7) . . ?
C6 Y1 C7 32.1(4) . . ?
C6 Y1 C8 60.1(6) . . ?
C1 Y1 C13 128.4(6) . . ?
C1 Y1 C9 95.5(6) . . ?
C1 Y1 C8 31.0(3) . . ?
C7 Y1 C13 89.2(7) . . ?
C7 Y1 C9 145.1(5) . . ?
C7 Y1 C1 59.9(5) . . ?
C7 Y1 C8 31.1(3) . . ?
C2 Y1 C13 158.3(8) . . ?
C2 Y1 C10 104.5(7) . . ?
C2 Y1 C9 85.8(7) . . ?
C2 Y1 C12 164.0(7) . . ?
C2 Y1 C11 133.4(6) . . ?
C2 Y1 C5 87.4(8) . . ?
C2 Y1 C6 93.3(8) . . ?
C2 Y1 C1 32.2(3) . . ?
C2 Y1 C7 83.8(7) . . ?
C2 Y1 C8 60.9(5) . . ?
C8 Y1 C13 104.1(5) . . ?
C8 Y1 C9 117.2(5) . . ?
C3 Y1 C13 167.9(8) . . ?
C3 Y1 C10 99.8(7) . . ?
C3 Y1 C9 96.1(6) . . ?
C3 Y1 C12 141.3(7) . . ?
C3 Y1 C11 116.6(7) . . ?
C3 Y1 C5 63.9(6) . . ?
C3 Y1 C6 84.5(7) . . ?
C3 Y1 C1 62.5(6) . . ?
C3 Y1 C7 93.5(7) . . ?
C3 Y1 C2 33.7(4) . . ?
C3 Y1 C8 83.9(6) . . ?
Y1 C13 H13 124.8 . . ?
C14 C13 Y1 90.8(16) . . ?
C14 C13 H13 109.2 . . ?
C14 C13 C12 142(2) . . ?
C12 C13 Y1 67.1(13) . . ?
C12 C13 H13 109.2 . . ?
C13 C14 H14 112.7 . . ?
C15 C14 C13 135(2) . . ?
C15 C14 H14 112.7 . . ?
Y1 C10 H10 124.6 . . ?
C9 C10 Y1 87.6(15) . . ?
C9 C10 H10 108.4 . . ?
C9 C10 C11 143(2) . . ?
C11 C10 Y1 71.6(13) . . ?
C11 C10 H10 108.4 . . ?
Y1 C9 H9 113.4 . . ?
C10 C9 Y1 64.0(13) . . ?
C10 C9 H9 114.9 . . ?
C17 C9 Y1 96.0(14) . . ?
C17 C9 C10 130(2) . . ?
C17 C9 H9 114.9 . . ?
C14 C15 H15 109.5 . . ?
C14 C15 C16 141(2) . . ?
C16 C15 H15 109.5 . . ?
C15 C16 H16 110.6 . . ?
C15 C16 C17 139(2) . . ?
C17 C16 H16 110.6 . . ?
Y1 C12 H12 126.9 . . ?
C13 C12 Y1 84.1(15) . . ?
C13 C12 H12 111.1 . . ?
C13 C12 C11 138(2) . . ?
C11 C12 Y1 70.8(13) . . ?
C11 C12 H12 111.1 . . ?
Y1 C11 H11 128.4 . . ?
C10 C11 Y1 77.2(14) . . ?
C10 C11 C12 140(2) . . ?
C10 C11 H11 110.1 . . ?
C12 C11 Y1 78.2(13) . . ?
C12 C11 H11 110.1 . . ?
C9 C17 C16 143(2) . . ?
C9 C17 H17 108.3 . . ?
C16 C17 H17 108.3 . . ?
Y1 C5 H5 136.3 . . ?
C4 C5 Y1 70.9(12) . . ?
C4 C5 H5 113.6 . . ?
C6 C5 Y1 75.5(13) . . ?
C6 C5 H5 113.6 . . ?
C6 C5 C4 133(2) . . ?
Y1 C4 H4 131.8 . . ?
C5 C4 Y1 75.8(12) . . ?
C5 C4 H4 113.1 . . ?
C5 C4 C3 134(2) . . ?
C3 C4 Y1 73.9(14) . . ?
C3 C4 H4 113.1 . . ?
Y1 C6 H6 139.9 . . ?
C5 C6 Y1 72.2(13) . . ?
C5 C6 H6 110.6 . . ?
C5 C6 C7 139(2) . . ?
C7 C6 Y1 76.6(13) . . ?
C7 C6 H6 110.6 . . ?
Y1 C1 H1 142.2 . . ?
C2 C1 Y1 68.1(13) . . ?
C2 C1 H1 113.4 . . ?
C8 C1 Y1 75.3(13) . . ?
C8 C1 H1 113.4 . . ?
C8 C1 C2 133(2) . . ?
Y1 C7 H7 135.0 . . ?
C6 C7 Y1 71.3(13) . . ?
C6 C7 H7 113.3 . . ?
C8 C7 Y1 76.1(12) . . ?
C8 C7 C6 133(2) . . ?
C8 C7 H7 113.3 . . ?
Y1 C2 H2 129.6 . . ?
C1 C2 Y1 79.7(13) . . ?
C1 C2 H2 112.2 . . ?
C1 C2 C3 136(2) . . ?
C3 C2 Y1 72.3(14) . . ?
C3 C2 H2 112.2 . . ?
Y1 C8 H8 140.1 . . ?
C1 C8 Y1 73.7(12) . . ?
C1 C8 H8 112.1 . . ?
C7 C8 Y1 72.7(13) . . ?
C7 C8 C1 136(2) . . ?
C7 C8 H8 112.1 . . ?
Y1 C3 H3 140.6 . . ?
C4 C3 Y1 72.0(14) . . ?
C4 C3 H3 112.2 . . ?
C2 C3 Y1 74.0(14) . . ?
C2 C3 C4 136(2) . . ?
C2 C3 H3 112.2 . . ?

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
Y1 C13 C14 C15 -72(3) . . . . ?
Y1 C13 C12 C11 53(3) . . . . ?
Y1 C10 C9 C17 75(3) . . . . ?
Y1 C10 C11 C12 -53(3) . . . . ?
Y1 C9 C17 C16 43(3) . . . . ?
Y1 C12 C11 C10 53(3) . . . . ?
Y1 C5 C4 C3 -50(3) . . . . ?
Y1 C5 C6 C7 42(3) . . . . ?
Y1 C4 C3 C2 -42(3) . . . . ?
Y1 C6 C7 C8 48(3) . . . . ?
Y1 C1 C2 C3 51(3) . . . . ?
Y1 C1 C8 C7 -42(3) . . . . ?
Y1 C7 C8 C1 42(3) . . . . ?
Y1 C2 C3 C4 41(3) . . . . ?
C13 C14 C15 C16 34(6) . . . . ?
C13 C12 C11 Y1 -57(3) . . . . ?
C13 C12 C11 C10 -4(6) . . . . ?
C14 C13 C12 Y1 -59(4) . . . . ?
C14 C13 C12 C11 -7(6) . . . . ?
C14 C15 C16 C17 -2(5) . . . . ?
C10 C9 C17 C16 -18(5) . . . . ?
C9 C10 C11 Y1 59(4) . . . . ?
C9 C10 C11 C12 5(6) . . . . ?
C15 C16 C17 C9 -10(5) . . . . ?
C12 C13 C14 C15 -19(6) . . . . ?
C11 C10 C9 Y1 -54(3) . . . . ?
C11 C10 C9 C17 21(5) . . . . ?
C5 C4 C3 Y1 51(3) . . . . ?
C5 C4 C3 C2 9(5) . . . . ?
C5 C6 C7 Y1 -41(3) . . . . ?
C5 C6 C7 C8 7(5) . . . . ?
C4 C5 C6 Y1 -45(2) . . . . ?
C4 C5 C6 C7 -3(5) . . . . ?
C6 C5 C4 Y1 47(2) . . . . ?
C6 C5 C4 C3 -3(4) . . . . ?
C6 C7 C8 Y1 -47(2) . . . . ?
C6 C7 C8 C1 -4(5) . . . . ?
C1 C2 C3 Y1 -54(3) . . . . ?
C1 C2 C3 C4 -12(5) . . . . ?
C2 C1 C8 Y1 39(3) . . . . ?
C2 C1 C8 C7 -3(5) . . . . ?
C8 C1 C2 Y1 -41(3) . . . . ?
C8 C1 C2 C3 10(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.0
_STOE_evaluation_integration_B   2.5
_STOE_evaluation_integration_EMS 0.024
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 93.0
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 57.7
_STOE_evaluation_LANA_max_2theta_desired 57.7
_STOE_evaluation_LANA_mean_redundancy 4.1
_STOE_evaluation_LANA_number_refls_after_OR 6711
_STOE_evaluation_LANA_number_refls_outliers 926
_STOE_evaluation_LANA_number_refls_total 7637
_STOE_evaluation_LANA_number_refls_unique 1635
_STOE_evaluation_LANA_number_refls_written 6711
_STOE_evaluation_LANA_OR_c1      0.050
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      1.0
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           7.2   13.2   19.2   25.2   31.2   37.2   43.2   49.2   55.2
#----------------------------------------------------------------------------
<Resolution>    5.04   2.97   2.11   1.61   1.32   1.11   0.96   0.85   0.78
N(total)         108    354    397    706   1030   1377   1447   1532    686
<Redundancy>     7.7    8.8    5.1    5.0    5.0    4.9    4.3    3.6    2.2
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0   99.7  100.0   70.9
<I/sigma>      322.1  140.4  103.9   39.9   24.0   15.2    6.2    4.2    2.6
R(int)         0.020  0.036  0.032  0.044  0.045  0.056  0.106  0.132  0.176
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     LP197
_STOE_measurement_max_exposure_per_frame '180.0 s'
_STOE_measurement_mean_exposure_per_frame '180.0 s'
_STOE_measurement_min_exposure_per_frame '180.0 s'
_STOE_measurement_total_exposure_time '70.7 h'
_STOE_measurement_total_frame_number 1414
_STOE_measurement_total_run_number 13
_STOE_measurement_tube_power     '50.0 W'

# start Validation Reply Form
_vrf_PLAT971_2-Y-cis             
;
PROBLEM: Check Calcd Resid. Dens. 0.64Ang From Y1 			4.13 eA-3  
RESPONSE: The heavy Y atome is disordered over two positions, close to the 
symmetry element, resulting with hight calculated 
residual electronic density.
;
_vrf_PLAT972_2-Y-cis             
;
PROBLEM: Check Calcd Resid. Dens. 0.75Ang From Y1 			-5.43 eA-3 
RESPONSE: The heavy Y atome is disordered over two positions, close to the 
symmetry element, resulting with hight calculated 
residual electronic density.
;
_vrf_DIFMN02_2-Y-cis             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
_refine_diff_density_min given = -4.351
Test value = -3.900
RESPONSE:The heavy Y atome is disordered over two positions, close to the 
symmetry element, resulting with hight calculated 
residual electronic density.
;
_vrf_PLAT098_2-Y-cis             
;
PROBLEM: Large Reported Min. (Negative) Residual Density -4.35 eA-3
RESPONSE: The heavy Y atome is disordered over two positions, close to the 
symmetry element, resulting with hight calculated 
residual electronic density.
;
_vrf_PLAT341_2-Y-cis             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03118 Ang. 
RESPONSE: the C8 and C9 aromatic ligands are also disordered
resulting in low C-C bond precision.
;
####################################################################### 
# 
# 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_2-Gd-trans
_database_code_depnum_ccdc_archive 'CCDC 2370465'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Gd'
_chemical_formula_sum            'C17 H17 Gd'
_chemical_formula_weight         378.55
_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'
Gd Gd -0.1653 3.9035 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.8553(8)
_cell_length_b                   13.0113(8)
_cell_length_c                   8.7412(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1348.36(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2642
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 339 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation 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                1038
_reflns_number_total             1552
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021) 
;
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.980
_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/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1B \\sim C1A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.04 within 2A
C9 \\sim C8 \\sim C7 \\sim C6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Others
 Sof(H2B)=1-FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(H2A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C7(H7), C6(H6), C4(H4), C3(H3), C5(H5), C2(H2A), C2(H2B),
 C1A(H1A), C1B(H1B)
;
_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
Gd01 Gd 0.38053(3) 0.250000 0.51049(4) 0.02382(16) Uani 1 2 d S T P A .
C8 C 0.5278(7) 0.3791(6) 0.6126(8) 0.0460(18) Uani 1 1 d . U . . .
H8 H 0.552227 0.446734 0.588704 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5879(6) 0.3050(7) 0.5314(7) 0.049(2) Uani 1 1 d . U . . .
H9 H 0.640100 0.333656 0.460811 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4441(7) 0.3792(6) 0.7161(9) 0.0507(18) Uani 1 1 d . U . . .
H7 H 0.422197 0.446813 0.744625 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3816(6) 0.3040(7) 0.7919(8) 0.058(2) Uani 1 1 d . U . . .
H6 H 0.326476 0.332158 0.858754 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3061(9) 0.3914(7) 0.2865(11) 0.071(2) Uani 1 1 d . U . . .
H4 H 0.333164 0.454671 0.246461 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2305(8) 0.4075(7) 0.4022(11) 0.073(2) Uani 1 1 d . U . . .
H3 H 0.223811 0.477473 0.431683 0.087 Uiso 1 1 calc R U . . .
C5 C 0.3554(7) 0.3064(7) 0.2094(9) 0.073(3) Uani 1 1 d . U . . .
H5 H 0.404932 0.330663 0.132002 0.087 Uiso 1 1 calc R U . . .
C2 C 0.1642(8) 0.3440(9) 0.4820(9) 0.069(2) Uani 1 1 d . U . . .
H2A H 0.123443 0.363139 0.571133 0.083 Uiso 0.71(3) 1 calc R U P A 1
H2B H 0.112949 0.384520 0.539765 0.083 Uiso 0.29(3) 1 calc R U P A 2
C1A C 0.1627(15) 0.250000 0.420(3) 0.062(4) Uani 0.71(3) 2 d S TU P A 1
H1A H 0.159967 0.250001 0.311633 0.074 Uiso 0.71(3) 2 calc R U P A 1
C1B C 0.144(4) 0.250000 0.510(7) 0.062(5) Uani 0.29(3) 2 d S TU P A 2
H1B H 0.087185 0.250000 0.587040 0.075 Uiso 0.29(3) 2 calc R 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
Gd01 C8 2.582(6) . ?
Gd01 C8 2.582(6) 7_565 ?
Gd01 C9 2.567(7) 7_565 ?
Gd01 C9 2.567(7) . ?
Gd01 C7 2.574(7) . ?
Gd01 C7 2.574(7) 7_565 ?
Gd01 C6 2.558(7) 7_565 ?
Gd01 C6 2.559(7) . ?
Gd01 C5 2.748(7) 7_565 ?
Gd01 C5 2.748(7) . ?
Gd01 C1A 2.701(17) . ?
Gd01 C1B 2.81(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(11) . ?
C8 C7 1.343(11) . ?
C9 C9 1.431(18) 7_565 ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.396(11) . ?
C6 C6 1.404(17) 7_565 ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.368(13) . ?
C4 C5 1.421(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.337(12) . ?
C5 C5 1.467(19) 7_565 ?
C5 H5 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C1A 1.337(15) . ?
C2 C1B 1.27(2) . ?
C1A H1A 0.9500 . ?
C1B H1B 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
C8 Gd01 C8 81.2(3) . 7_565 ?
C8 Gd01 C5 125.3(3) . 7_565 ?
C8 Gd01 C5 125.3(3) 7_565 . ?
C8 Gd01 C5 103.3(2) . . ?
C8 Gd01 C5 103.3(2) 7_565 7_565 ?
C8 Gd01 C1A 138.4(2) 7_565 . ?
C8 Gd01 C1A 138.4(2) . . ?
C8 Gd01 C1B 132.6(6) . . ?
C8 Gd01 C1B 132.6(6) 7_565 . ?
C9 Gd01 C8 60.6(3) 7_565 . ?
C9 Gd01 C8 60.6(3) . 7_565 ?
C9 Gd01 C8 31.4(2) 7_565 7_565 ?
C9 Gd01 C8 31.4(2) . . ?
C9 Gd01 C9 32.4(4) 7_565 . ?
C9 Gd01 C7 59.2(3) 7_565 7_565 ?
C9 Gd01 C7 59.2(3) . . ?
C9 Gd01 C7 81.5(2) 7_565 . ?
C9 Gd01 C7 81.5(2) . 7_565 ?
C9 Gd01 C5 95.6(2) . . ?
C9 Gd01 C5 95.6(2) 7_565 7_565 ?
C9 Gd01 C5 104.3(2) 7_565 . ?
C9 Gd01 C5 104.3(2) . 7_565 ?
C9 Gd01 C1A 159.5(4) . . ?
C9 Gd01 C1A 159.5(4) 7_565 . ?
C9 Gd01 C1B 163.3(4) . . ?
C9 Gd01 C1B 163.3(4) 7_565 . ?
C7 Gd01 C8 89.2(2) 7_565 . ?
C7 Gd01 C8 30.2(2) . . ?
C7 Gd01 C8 30.2(2) 7_565 7_565 ?
C7 Gd01 C8 89.2(2) . 7_565 ?
C7 Gd01 C7 81.6(4) . 7_565 ?
C7 Gd01 C5 151.0(3) . 7_565 ?
C7 Gd01 C5 151.0(3) 7_565 . ?
C7 Gd01 C5 121.7(3) . . ?
C7 Gd01 C5 121.7(3) 7_565 7_565 ?
C7 Gd01 C1A 118.9(4) 7_565 . ?
C7 Gd01 C1A 118.9(4) . . ?
C7 Gd01 C1B 107.1(10) 7_565 . ?
C7 Gd01 C1B 107.1(10) . . ?
C6 Gd01 C8 59.0(2) . . ?
C6 Gd01 C8 80.9(2) . 7_565 ?
C6 Gd01 C8 59.0(2) 7_565 7_565 ?
C6 Gd01 C8 80.9(2) 7_565 . ?
C6 Gd01 C9 81.4(2) 7_565 7_565 ?
C6 Gd01 C9 81.4(2) . . ?
C6 Gd01 C9 90.2(2) . 7_565 ?
C6 Gd01 C9 90.2(2) 7_565 . ?
C6 Gd01 C7 60.4(3) 7_565 . ?
C6 Gd01 C7 31.6(2) 7_565 7_565 ?
C6 Gd01 C7 31.6(2) . . ?
C6 Gd01 C7 60.4(3) . 7_565 ?
C6 Gd01 C6 31.9(4) 7_565 . ?
C6 Gd01 C5 148.0(4) 7_565 7_565 ?
C6 Gd01 C5 174.0(2) . 7_565 ?
C6 Gd01 C5 148.0(4) . . ?
C6 Gd01 C5 174.0(2) 7_565 . ?
C6 Gd01 C1A 106.6(6) 7_565 . ?
C6 Gd01 C1A 106.6(6) . . ?
C6 Gd01 C1B 90.4(13) . . ?
C6 Gd01 C1B 90.4(13) 7_565 . ?
C5 Gd01 C5 31.0(4) 7_565 . ?
C5 Gd01 C1B 83.7(13) 7_565 . ?
C5 Gd01 C1B 83.7(13) . . ?
C1A Gd01 C5 67.5(6) . . ?
C1A Gd01 C5 67.5(6) . 7_565 ?
Gd01 C8 H8 137.1 . . ?
C9 C8 Gd01 73.7(4) . . ?
C9 C8 H8 111.9 . . ?
C7 C8 Gd01 74.6(4) . . ?
C7 C8 H8 111.9 . . ?
C7 C8 C9 136.3(7) . . ?
Gd01 C9 H9 133.4 . . ?
C8 C9 Gd01 74.9(4) . . ?
C8 C9 C9 133.8(4) . 7_565 ?
C8 C9 H9 113.1 . . ?
C9 C9 Gd01 73.8(2) 7_565 . ?
C9 C9 H9 113.1 7_565 . ?
Gd01 C7 H7 135.0 . . ?
C8 C7 Gd01 75.2(4) . . ?
C8 C7 H7 112.3 . . ?
C8 C7 C6 135.3(8) . . ?
C6 C7 Gd01 73.6(4) . . ?
C6 C7 H7 112.3 . . ?
Gd01 C6 H6 133.9 . . ?
C7 C6 Gd01 74.9(4) . . ?
C7 C6 C6 134.6(5) . 7_565 ?
C7 C6 H6 112.7 . . ?
C6 C6 Gd01 74.1(2) 7_565 . ?
C6 C6 H6 112.7 7_565 . ?
Gd01 C4 H4 135.5 . . ?
C3 C4 Gd01 78.0(5) . . ?
C3 C4 H4 111.2 . . ?
C3 C4 C5 137.6(9) . . ?
C5 C4 Gd01 72.1(4) . . ?
C5 C4 H4 111.2 . . ?
Gd01 C3 H3 130.3 . . ?
C4 C3 Gd01 74.3(5) . . ?
C4 C3 H3 113.7 . . ?
C2 C3 Gd01 75.6(5) . . ?
C2 C3 C4 132.6(10) . . ?
C2 C3 H3 113.7 . . ?
Gd01 C5 H5 134.7 . . ?
C4 C5 Gd01 78.4(4) . . ?
C4 C5 C5 141.1(5) . 7_565 ?
C4 C5 H5 109.4 . . ?
C5 C5 Gd01 74.5(2) 7_565 . ?
C5 C5 H5 109.4 7_565 . ?
Gd01 C2 H2A 119.9 . . ?
Gd01 C2 H2B 140.1 . . ?
C3 C2 Gd01 77.4(6) . . ?
C3 C2 H2A 124.4 . . ?
C3 C2 H2B 108.1 . . ?
C1A C2 Gd01 69.8(8) . . ?
C1A C2 C3 111.3(13) . . ?
C1A C2 H2A 124.4 . . ?
C1B C2 Gd01 75(2) . . ?
C1B C2 C3 144(3) . . ?
C1B C2 H2B 108.1 . . ?
Gd01 C1A H1A 108.9 . . ?
C2 C1A Gd01 82.5(8) . . ?
C2 C1A Gd01 82.5(8) 7_565 . ?
C2 C1A C2 132(2) . 7_565 ?
C2 C1A H1A 113.8 7_565 . ?
C2 C1A H1A 113.8 . . ?
Gd01 C1B H1B 134.8 . . ?
C2 C1B Gd01 79(2) 7_565 . ?
C2 C1B Gd01 79(2) . . ?
C2 C1B C2 149(6) . 7_565 ?
C2 C1B H1B 105.7 . . ?
C2 C1B H1B 105.7 7_565 . ?

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
Gd01 C8 C9 C9 -48.8(4) . . . 7_565 ?
Gd01 C8 C7 C6 47.0(9) . . . . ?
Gd01 C7 C6 C6 48.3(4) . . . 7_565 ?
Gd01 C4 C3 C2 -52.4(10) . . . . ?
Gd01 C4 C5 C5 46.4(6) . . . 7_565 ?
Gd01 C3 C2 C1A -62.2(10) . . . . ?
Gd01 C3 C2 C1B -41(4) . . . . ?
Gd01 C2 C1A C2 72.6(19) . . . 7_565 ?
Gd01 C2 C1B C2 -46(7) . . . 7_565 ?
C8 C7 C6 Gd01 -47.4(9) . . . . ?
C8 C7 C6 C6 0.8(12) . . . 7_565 ?
C9 C8 C7 Gd01 -44.9(9) . . . . ?
C9 C8 C7 C6 2.1(16) . . . . ?
C7 C8 C9 Gd01 45.1(9) . . . . ?
C7 C8 C9 C9 -3.7(12) . . . 7_565 ?
C4 C3 C2 Gd01 52.0(10) . . . . ?
C4 C3 C2 C1A -10.2(16) . . . . ?
C4 C3 C2 C1B 11(4) . . . . ?
C3 C4 C5 Gd01 -47.3(11) . . . . ?
C3 C4 C5 C5 -0.9(16) . . . 7_565 ?
C3 C2 C1A Gd01 66.9(9) . . . . ?
C3 C2 C1A C2 139.5(19) . . . 7_565 ?
C3 C2 C1B Gd01 42(4) . . . . ?
C3 C2 C1B C2 -5(10) . . . 7_565 ?
C5 C4 C3 Gd01 45.6(11) . . . . ?
C5 C4 C3 C2 -6.8(19) . . . . ?

_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_2-Sm-cis
_database_code_depnum_ccdc_archive 'CCDC 2370462'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Sm'
_chemical_formula_sum            'C17 H17 Sm'
_chemical_formula_weight         371.65
_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'
Sm Sm -0.1638 3.4418 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   11.9982(8)
_cell_length_b                   12.8760(8)
_cell_length_c                   8.7824(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1356.78(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8481
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.787
_cell_measurement_theta_min      2.874
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1227 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.8627. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1536
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            107017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.631
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2010
_reflns_number_total             3242
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.009
_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)+(0.0190P)²+4.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_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 0.004 and
sigma for terminal atoms of 0.008
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.0004 and sigma for
terminal atoms of 0.0008
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C9B \\sim C10B: within 2A with sigma of
0.0004 and sigma for terminal atoms of 0.0008
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), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B)
;
_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
Sm1 Sm 0.61551(2) 0.750000 -0.00349(3) 0.01941(6) Uani 1 2 d S T P . .
C1A C 0.6131(8) 0.750000 0.3181(10) 0.0284(17) Uani 0.620(15) 2 d DS TU P A 1
H1A H 0.551379 0.750000 0.385898 0.034 Uiso 0.620(15) 2 calc RS T P A 1
C2A C 0.6439(6) 0.6470(6) 0.2842(7) 0.0300(15) Uani 0.620(15) 1 d D U . A 1
H2A H 0.602195 0.599486 0.344145 0.036 Uiso 0.620(15) 1 calc R . . A 1
C3A C 0.7166(6) 0.5945(6) 0.1899(8) 0.0331(15) Uani 0.620(15) 1 d D U . A 1
H3A H 0.710955 0.521982 0.208237 0.040 Uiso 0.620(15) 1 calc R . . A 1
C4A C 0.7954(6) 0.6127(6) 0.0768(8) 0.0358(16) Uani 0.620(15) 1 d D U . A 1
H4A H 0.825460 0.548814 0.041686 0.043 Uiso 0.620(15) 1 calc R . . A 1
C5A C 0.8442(5) 0.6957(4) -0.0012(9) 0.0381(17) Uani 0.620(15) 1 d D U . A 1
H5A H 0.892438 0.670387 -0.078481 0.046 Uiso 0.620(15) 1 calc R . . A 1
C1B C 0.8501(13) 0.750000 -0.017(2) 0.033(3) Uani 0.380(15) 2 d DS TU P A 2
H1B H 0.902201 0.750000 -0.098240 0.040 Uiso 0.380(15) 2 calc RS T P A 2
C2B C 0.8245(9) 0.6494(8) 0.0235(14) 0.034(2) Uani 0.380(15) 1 d D U . A 2
H2B H 0.866896 0.601852 -0.035544 0.041 Uiso 0.380(15) 1 calc R . . A 2
C3B C 0.7563(9) 0.5965(10) 0.1228(13) 0.037(2) Uani 0.380(15) 1 d D U . A 2
H3B H 0.766815 0.523822 0.110908 0.044 Uiso 0.380(15) 1 calc R . . A 2
C4B C 0.6784(10) 0.6147(10) 0.2330(13) 0.038(2) Uani 0.380(15) 1 d D U . A 2
H4B H 0.650041 0.550829 0.270924 0.045 Uiso 0.380(15) 1 calc R . . A 2
C5B C 0.6282(10) 0.6969(5) 0.3061(13) 0.038(3) Uani 0.380(15) 1 d D U . A 2
H5B H 0.577222 0.671863 0.380319 0.046 Uiso 0.380(15) 1 calc R . . A 2
C6A C 0.4064(5) 0.6928(7) -0.0278(7) 0.0294(11) Uani 0.573(11) 1 d . U . A 3
H6A H 0.353907 0.663756 0.041137 0.035 Uiso 0.573(11) 1 calc R . . A 3
C7A C 0.4675(6) 0.6176(6) -0.1080(8) 0.0293(10) Uani 0.573(11) 1 d . U . A 3
H7A H 0.444276 0.549146 -0.082881 0.035 Uiso 0.573(11) 1 calc R . . A 3
C8A C 0.5529(6) 0.6173(6) -0.2143(8) 0.0292(10) Uani 0.573(11) 1 d . U . A 3
H8A H 0.574706 0.549031 -0.242494 0.035 Uiso 0.573(11) 1 calc R . . A 3
C9A C 0.6148(6) 0.6941(6) -0.2901(7) 0.0291(11) Uani 0.573(11) 1 d . U . A 3
H9A H 0.669190 0.665669 -0.356804 0.035 Uiso 0.573(11) 1 calc R . . A 3
C6B C 0.3970(9) 0.750000 -0.0096(15) 0.0302(14) Uani 0.427(11) 2 d S TU P A 4
H6B H 0.342143 0.750000 0.068355 0.036 Uiso 0.427(11) 2 calc RS T P A 4
C7B C 0.4301(8) 0.6470(9) -0.0566(11) 0.0302(14) Uani 0.427(11) 1 d . U . A 4
H7B H 0.389185 0.593956 -0.006278 0.036 Uiso 0.427(11) 1 calc R . . A 4
C8B C 0.5071(8) 0.6080(8) -0.1573(11) 0.0303(14) Uani 0.427(11) 1 d . U . A 4
H8B H 0.507121 0.534252 -0.157302 0.036 Uiso 0.427(11) 1 calc R . . A 4
C9B C 0.5833(8) 0.6467(9) -0.2570(11) 0.0303(14) Uani 0.427(11) 1 d . U . A 4
H9B H 0.620369 0.593445 -0.312080 0.036 Uiso 0.427(11) 1 calc R . . A 4
C10B C 0.6218(12) 0.750000 -0.2998(15) 0.0303(14) Uani 0.427(11) 2 d S TU P A 4
H10B H 0.683241 0.750000 -0.367990 0.036 Uiso 0.427(11) 2 calc RS T P A 4


_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
Sm1 C1A 2.824(9) . ?
Sm1 C2A 2.873(6) 8_575 ?
Sm1 C2A 2.873(6) . ?
Sm1 C3A 2.892(7) 8_575 ?
Sm1 C3A 2.892(7) . ?
Sm1 C4A 2.878(7) 8_575 ?
Sm1 C4A 2.878(7) . ?
Sm1 C5A 2.831(6) . ?
Sm1 C5A 2.831(6) 8_575 ?
Sm1 C1B 2.818(16) . ?
Sm1 C2B 2.832(11) 8_575 ?
Sm1 C2B 2.832(11) . ?
Sm1 C3B 2.827(12) . ?
Sm1 C3B 2.827(12) 8_575 ?
Sm1 C4B 2.814(11) . ?
Sm1 C4B 2.814(11) 8_575 ?
Sm1 C5B 2.808(11) 8_575 ?
Sm1 C5B 2.808(11) . ?
Sm1 C6A 2.624(6) 8_575 ?
Sm1 C6A 2.624(6) . ?
Sm1 C7A 2.627(7) 8_575 ?
Sm1 C7A 2.627(7) . ?
Sm1 C8A 2.629(7) . ?
Sm1 C8A 2.629(7) 8_575 ?
Sm1 C9A 2.618(6) 8_575 ?
Sm1 C9A 2.618(6) . ?
Sm1 C6B 2.622(11) . ?
Sm1 C7B 2.632(9) . ?
Sm1 C7B 2.632(9) 8_575 ?
Sm1 C8B 2.619(9) . ?
Sm1 C8B 2.619(9) 8_575 ?
Sm1 C9B 2.622(9) . ?
Sm1 C9B 2.622(9) 8_575 ?
Sm1 C10B 2.603(13) . ?
C1A C2A 1.409(8) . ?
C1A C2A 1.409(8) 8_575 ?
C2A C3A 1.379(8) . ?
C3A C4A 1.391(8) . ?
C4A C5A 1.398(9) . ?
C5A C5A 1.398(11) 8_575 ?
C1B C2B 1.378(10) . ?
C1B C2B 1.378(10) 8_575 ?
C2B C3B 1.376(11) . ?
C3B C4B 1.365(11) . ?
C4B C5B 1.378(11) . ?
C5B C5B 1.366(14) 8_575 ?
C6A C6A 1.473(17) 8_575 ?
C6A C7A 1.404(10) . ?
C7A C8A 1.386(10) . ?
C8A C9A 1.404(9) . ?
C9A C9A 1.440(16) 8_575 ?
C6B C7B 1.445(13) 8_575 ?
C6B C7B 1.445(13) . ?
C7B C8B 1.373(13) . ?
C8B C9B 1.360(14) . ?
C9B C10B 1.457(13) . ?

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
C1A Sm1 C2A 28.61(15) . . ?
C1A Sm1 C2A 28.61(15) . 8_575 ?
C1A Sm1 C3A 54.35(18) . 8_575 ?
C1A Sm1 C3A 54.35(18) . . ?
C1A Sm1 C4A 76.3(2) . . ?
C1A Sm1 C4A 76.3(2) . 8_575 ?
C1A Sm1 C5A 90.2(3) . . ?
C1A Sm1 C5A 90.2(3) . 8_575 ?
C1A Sm1 C2B 85.7(3) . 8_575 ?
C1A Sm1 C3B 67.3(3) . 8_575 ?
C2A Sm1 C2A 55.0(3) 8_575 . ?
C2A Sm1 C3A 75.7(2) . 8_575 ?
C2A Sm1 C3A 27.68(16) . . ?
C2A Sm1 C3A 27.68(16) 8_575 8_575 ?
C2A Sm1 C3A 75.7(2) 8_575 . ?
C2A Sm1 C4A 53.98(18) 8_575 8_575 ?
C2A Sm1 C4A 88.8(2) . 8_575 ?
C2A Sm1 C4A 88.8(2) 8_575 . ?
C2A Sm1 C4A 53.98(18) . . ?
C3A Sm1 C3A 87.6(3) . 8_575 ?
C4A Sm1 C3A 27.90(16) . . ?
C4A Sm1 C3A 88.1(2) . 8_575 ?
C4A Sm1 C3A 27.90(16) 8_575 8_575 ?
C4A Sm1 C3A 88.1(2) 8_575 . ?
C4A Sm1 C4A 75.8(3) . 8_575 ?
C5A Sm1 C2A 76.4(2) . . ?
C5A Sm1 C2A 89.6(2) . 8_575 ?
C5A Sm1 C2A 76.4(2) 8_575 8_575 ?
C5A Sm1 C2A 89.6(2) 8_575 . ?
C5A Sm1 C3A 76.1(2) 8_575 . ?
C5A Sm1 C3A 76.1(2) . 8_575 ?
C5A Sm1 C3A 54.45(19) 8_575 8_575 ?
C5A Sm1 C3A 54.45(19) . . ?
C5A Sm1 C4A 28.33(17) 8_575 8_575 ?
C5A Sm1 C4A 54.8(2) 8_575 . ?
C5A Sm1 C4A 28.33(17) . . ?
C5A Sm1 C4A 54.8(2) . 8_575 ?
C5A Sm1 C5A 28.6(2) 8_575 . ?
C5A Sm1 C2B 13.7(2) 8_575 8_575 ?
C5A Sm1 C2B 41.8(3) . 8_575 ?
C1B Sm1 C2B 28.2(2) . . ?
C1B Sm1 C3B 54.5(3) . . ?
C2B Sm1 C2B 54.5(4) 8_575 . ?
C3B Sm1 C2B 28.2(2) . . ?
C3B Sm1 C2B 76.0(3) 8_575 . ?
C4B Sm1 C1B 76.3(4) 8_575 . ?
C4B Sm1 C1B 76.3(4) . . ?
C4B Sm1 C2B 89.1(4) 8_575 . ?
C4B Sm1 C2B 54.4(3) . . ?
C4B Sm1 C3B 89.0(4) 8_575 . ?
C4B Sm1 C3B 28.0(2) . . ?
C5B Sm1 C1B 89.2(5) 8_575 . ?
C5B Sm1 C1B 89.2(5) . . ?
C5B Sm1 C2B 76.1(3) . . ?
C5B Sm1 C2B 89.0(4) 8_575 . ?
C5B Sm1 C3B 54.4(3) . . ?
C5B Sm1 C3B 76.0(3) 8_575 . ?
C5B Sm1 C4B 54.7(3) 8_575 . ?
C5B Sm1 C4B 28.4(2) . . ?
C5B Sm1 C5B 28.2(3) 8_575 . ?
C6A Sm1 C7A 31.0(2) . . ?
C6A Sm1 C7A 60.5(3) 8_575 . ?
C6A Sm1 C8A 81.5(2) 8_575 . ?
C6A Sm1 C8A 59.1(2) . . ?
C7A Sm1 C8A 30.6(2) . . ?
C7A Sm1 C8A 89.0(2) 8_575 . ?
C8A Sm1 C8A 81.1(3) 8_575 . ?
C9A Sm1 C6A 89.8(2) 8_575 . ?
C9A Sm1 C6A 80.9(2) . . ?
C9A Sm1 C7A 80.8(2) 8_575 . ?
C9A Sm1 C7A 58.9(2) . . ?
C9A Sm1 C8A 60.1(3) 8_575 . ?
C9A Sm1 C8A 31.0(2) . . ?
C9A Sm1 C9A 31.9(3) 8_575 . ?
C9A Sm1 C9B 17.0(2) 8_575 8_575 ?
C9A Sm1 C9B 47.4(3) . 8_575 ?
C6B Sm1 C7B 31.9(3) . . ?
C6B Sm1 C9B 80.5(3) . 8_575 ?
C6B Sm1 C9B 80.5(3) . . ?
C8B Sm1 C6B 59.5(3) 8_575 . ?
C8B Sm1 C6B 59.5(3) . . ?
C8B Sm1 C7B 80.8(3) 8_575 . ?
C8B Sm1 C7B 30.3(3) . . ?
C8B Sm1 C8B 88.5(4) 8_575 . ?
C8B Sm1 C9B 81.0(3) 8_575 . ?
C8B Sm1 C9B 30.1(3) 8_575 8_575 ?
C8B Sm1 C9B 81.0(3) . 8_575 ?
C8B Sm1 C9B 30.1(3) . . ?
C9B Sm1 C7B 57.9(3) . . ?
C9B Sm1 C7B 88.9(3) 8_575 . ?
C9B Sm1 C9B 61.0(5) . 8_575 ?
C10B Sm1 C6B 90.5(4) . . ?
C10B Sm1 C7B 81.2(3) . . ?
C10B Sm1 C8B 59.9(3) . . ?
C10B Sm1 C9B 32.4(3) . . ?
C10B Sm1 C9B 32.4(3) . 8_575 ?
C2A C1A Sm1 77.6(5) . . ?
C2A C1A Sm1 77.6(5) 8_575 . ?
C2A C1A C2A 140.6(10) 8_575 . ?
C1A C2A Sm1 73.8(5) . . ?
C3A C2A Sm1 76.9(4) . . ?
C3A C2A C1A 139.0(8) . . ?
C2A C3A Sm1 75.4(4) . . ?
C2A C3A C4A 140.8(7) . . ?
C4A C3A Sm1 75.5(4) . . ?
C3A C4A Sm1 76.6(4) . . ?
C3A C4A C5A 139.8(7) . . ?
C5A C4A Sm1 74.0(4) . . ?
C4A C5A Sm1 77.7(4) . . ?
C4A C5A C5A 139.9(4) . 8_575 ?
C5A C5A Sm1 75.70(12) 8_575 . ?
C2B C1B Sm1 76.5(8) . . ?
C2B C1B Sm1 76.5(8) 8_575 . ?
C2B C1B C2B 140.2(19) 8_575 . ?
C1B C2B Sm1 75.3(8) . . ?
C3B C2B Sm1 75.7(7) . . ?
C3B C2B C1B 139.5(14) . . ?
C2B C3B Sm1 76.1(7) . . ?
C4B C3B Sm1 75.5(7) . . ?
C4B C3B C2B 140.5(13) . . ?
C3B C4B Sm1 76.5(7) . . ?
C3B C4B C5B 139.6(12) . . ?
C5B C4B Sm1 75.6(7) . . ?
C4B C5B Sm1 76.1(7) . . ?
C5B C5B Sm1 75.92(15) 8_575 . ?
C5B C5B C4B 140.3(7) 8_575 . ?
C6A C6A Sm1 73.70(19) 8_575 . ?
C7A C6A Sm1 74.6(4) . . ?
C6A C7A Sm1 74.3(4) . . ?
C8A C7A Sm1 74.8(4) . . ?
C8A C7A C6A 136.5(7) . . ?
C7A C8A Sm1 74.6(4) . . ?
C7A C8A C9A 135.1(8) . . ?
C9A C8A Sm1 74.1(4) . . ?
C8A C9A Sm1 74.9(4) . . ?
C9A C9A Sm1 74.03(17) 8_575 . ?
C7B C6B Sm1 74.4(6) . . ?
C7B C6B Sm1 74.4(6) 8_575 . ?
C7B C6B C7B 133.3(13) 8_575 . ?
C6B C7B Sm1 73.7(6) . . ?
C8B C7B Sm1 74.3(5) . . ?
C8B C7B C6B 134.7(10) . . ?
C7B C8B Sm1 75.4(5) . . ?
C9B C8B Sm1 75.1(6) . . ?
C9B C8B C7B 137.1(10) . . ?
C8B C9B Sm1 74.8(5) . . ?
C8B C9B C10B 135.5(10) . . ?
C10B C9B Sm1 73.1(6) . . ?
C9B C10B Sm1 74.5(6) . . ?
C9B C10B Sm1 74.5(6) 8_575 . ?
C9B C10B C9B 131.7(13) . 8_575 ?

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
Sm1 C1A C2A C3A 46.0(9) . . . . ?
Sm1 C2A C3A C4A 43.1(9) . . . . ?
Sm1 C3A C4A C5A 44.0(9) . . . . ?
Sm1 C4A C5A C5A 49.4(5) . . . 8_575 ?
Sm1 C1B C2B C3B -45.5(17) . . . . ?
Sm1 C2B C3B C4B -45.2(15) . . . . ?
Sm1 C3B C4B C5B -47.4(15) . . . . ?
Sm1 C4B C5B C5B -46.3(8) . . . 8_575 ?
Sm1 C6A C7A C8A -46.2(7) . . . . ?
Sm1 C7A C8A C9A -47.2(7) . . . . ?
Sm1 C8A C9A C9A -48.0(4) . . . 8_575 ?
Sm1 C6B C7B C8B -46.6(10) . . . . ?
Sm1 C7B C8B C9B -47.8(10) . . . . ?
Sm1 C8B C9B C10B -45.1(11) . . . . ?
Sm1 C9B C10B C9B -51.8(12) . . . 8_575 ?
C1A C2A C3A Sm1 -45.2(9) . . . . ?
C1A C2A C3A C4A -2.1(16) . . . . ?
C2A C1A C2A Sm1 -52.3(12) 8_575 . . . ?
C2A C1A C2A C3A -6(2) 8_575 . . . ?
C2A C3A C4A Sm1 -43.1(9) . . . . ?
C2A C3A C4A C5A 0.9(16) . . . . ?
C3A C4A C5A Sm1 -44.6(9) . . . . ?
C3A C4A C5A C5A 4.8(14) . . . 8_575 ?
C1B C2B C3B Sm1 45.4(17) . . . . ?
C1B C2B C3B C4B 0(3) . . . . ?
C2B C1B C2B Sm1 48(2) 8_575 . . . ?
C2B C1B C2B C3B 3(4) 8_575 . . . ?
C2B C3B C4B Sm1 45.4(15) . . . . ?
C2B C3B C4B C5B -2(3) . . . . ?
C3B C4B C5B Sm1 47.6(15) . . . . ?
C3B C4B C5B C5B 1(2) . . . 8_575 ?
C6A C6A C7A Sm1 48.4(3) 8_575 . . . ?
C6A C6A C7A C8A 2.2(10) 8_575 . . . ?
C6A C7A C8A Sm1 46.1(7) . . . . ?
C6A C7A C8A C9A -1.2(13) . . . . ?
C7A C8A C9A Sm1 47.4(7) . . . . ?
C7A C8A C9A C9A -0.6(10) . . . 8_575 ?
C6B C7B C8B Sm1 46.4(10) . . . . ?
C6B C7B C8B C9B -1.3(18) . . . . ?
C7B C6B C7B Sm1 49.7(12) 8_575 . . . ?
C7B C6B C7B C8B 3(2) 8_575 . . . ?
C7B C8B C9B Sm1 47.8(10) . . . . ?
C7B C8B C9B C10B 2.7(18) . . . . ?
C8B C9B C10B Sm1 45.6(11) . . . . ?
C8B C9B C10B C9B -6(2) . . . 8_575 ?

_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_2-Pr-cis
_database_code_depnum_ccdc_archive 'CCDC 2370458'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.651(C5.452 H5.452), C8 H8 Pr'
_chemical_formula_sum            'C17 H17 Pr'
_chemical_formula_weight         362.21
_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'
Pr Pr -0.2180 2.8214 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   12.055(4)
_cell_length_b                   12.777(5)
_cell_length_c                   8.864(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1365.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    490
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      19.521
_cell_measurement_theta_min      2.853
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.6222.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7946
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                686
_reflns_number_total             1404
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0159(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      0.970
_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/[σ²(Fo²)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_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 0.004 and
sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C9B \\sim C10B: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.625(3) 0.750000 0.323(4) 0.033(5) Uani 0.61(4) 2 d DS TU P A 1
H1A H 0.575181 0.750000 0.405296 0.040 Uiso 0.61(4) 2 calc R U P A 1
C2A C 0.6473(17) 0.6462(15) 0.287(2) 0.032(5) Uani 0.61(4) 1 d D U P A 1
H2A H 0.600210 0.599340 0.339775 0.039 Uiso 0.61(4) 1 calc R U P A 1
C3A C 0.7202(15) 0.5937(19) 0.193(2) 0.034(5) Uani 0.61(4) 1 d D U P A 1
H3A H 0.716631 0.520770 0.213116 0.041 Uiso 0.61(4) 1 calc R U P A 1
C4A C 0.7971(16) 0.6120(18) 0.079(2) 0.036(5) Uani 0.61(4) 1 d D U P A 1
H4A H 0.824583 0.547893 0.039240 0.043 Uiso 0.61(4) 1 calc R U P A 1
C5A C 0.8447(17) 0.6959(7) 0.007(3) 0.038(5) Uani 0.61(4) 1 d D U P A 1
H5A H 0.894320 0.671284 -0.068668 0.045 Uiso 0.61(4) 1 calc R U P A 1
C1B C 0.854(3) 0.750000 -0.015(6) 0.032(7) Uani 0.39(4) 2 d DS TU P A 2
H1B H 0.902764 0.749999 -0.099136 0.038 Uiso 0.39(4) 2 calc R U P A 2
C2B C 0.828(3) 0.6513(19) 0.032(3) 0.033(7) Uani 0.39(4) 1 d D U P A 2
H2B H 0.873914 0.602950 -0.019476 0.039 Uiso 0.39(4) 1 calc R U P A 2
C3B C 0.759(2) 0.597(3) 0.125(3) 0.034(7) Uani 0.39(4) 1 d D U P A 2
H3B H 0.767137 0.523641 0.109188 0.041 Uiso 0.39(4) 1 calc R U P A 2
C4B C 0.680(3) 0.615(2) 0.236(3) 0.034(7) Uani 0.39(4) 1 d D U P A 2
H4B H 0.658085 0.550451 0.280591 0.041 Uiso 0.39(4) 1 calc R U P A 2
C5B C 0.625(3) 0.6965(8) 0.300(4) 0.034(7) Uani 0.39(4) 1 d D U P A 2
H5B H 0.568982 0.671067 0.366035 0.041 Uiso 0.39(4) 1 calc R U P A 2
C6B C 0.397(4) 0.750000 -0.010(7) 0.027(7) Uani 0.37(4) 2 d S TU P B 4
H6B H 0.344640 0.749999 0.069535 0.033 Uiso 0.37(4) 2 calc R U P B 4
C7B C 0.426(3) 0.649(3) -0.053(4) 0.027(7) Uani 0.37(4) 1 d . U P B 4
H7B H 0.385183 0.595352 -0.003347 0.033 Uiso 0.37(4) 1 calc R U P B 4
C8B C 0.507(4) 0.609(3) -0.160(4) 0.027(7) Uani 0.37(4) 1 d . U P B 4
H8B H 0.502783 0.535004 -0.165861 0.032 Uiso 0.37(4) 1 calc R U P B 4
C9B C 0.587(3) 0.646(3) -0.256(4) 0.027(7) Uani 0.37(4) 1 d . U P B 4
H9B H 0.630295 0.593756 -0.303476 0.032 Uiso 0.37(4) 1 calc R U P B 4
C10B C 0.616(5) 0.750000 -0.297(6) 0.027(8) Uani 0.37(4) 2 d S TU P B 4
H10B H 0.670628 0.750000 -0.373675 0.033 Uiso 0.37(4) 2 calc R U P B 4
C6A C 0.4030(18) 0.6960(19) -0.030(2) 0.035(5) Uani 0.63(4) 1 d . U P B 3
H6A H 0.349820 0.667105 0.036880 0.042 Uiso 0.63(4) 1 calc R U P B 3
C7A C 0.465(2) 0.618(2) -0.109(3) 0.034(5) Uani 0.63(4) 1 d . U P B 3
H7A H 0.440919 0.548840 -0.085097 0.041 Uiso 0.63(4) 1 calc R U P B 3
C8A C 0.555(2) 0.617(2) -0.215(3) 0.034(5) Uani 0.63(4) 1 d . U P B 3
H8A H 0.580801 0.548459 -0.237863 0.041 Uiso 0.63(4) 1 calc R U P B 3
C9A C 0.609(2) 0.6928(19) -0.289(3) 0.034(5) Uani 0.63(4) 1 d . U P B 3
H9A H 0.661096 0.665169 -0.358821 0.041 Uiso 0.63(4) 1 calc R U P B 3
Pr1 Pr 0.61566(6) 0.750000 -0.00261(14) 0.0309(4) Uani 1 2 d S T P . .


_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
C1A H1A 0.9500 . ?
C1A C2A 1.390(16) . ?
C1A C2A 1.390(16) 8_575 ?
C1A Pr1 2.89(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.383(15) . ?
C2A Pr1 2.91(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.391(15) . ?
C3A Pr1 2.93(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.374(16) . ?
C4A Pr1 2.90(2) . ?
C5A C5A 1.382(18) 8_575 ?
C5A H5A 0.9500 . ?
C5A Pr1 2.85(2) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.365(19) . ?
C1B C2B 1.365(19) 8_575 ?
C1B Pr1 2.88(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.365(19) . ?
C2B Pr1 2.86(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.378(19) . ?
C3B Pr1 2.84(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.366(19) . ?
C4B Pr1 2.84(3) . ?
C5B C5B 1.37(2) 8_575 ?
C5B H5B 0.9500 . ?
C5B Pr1 2.77(4) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.40(5) . ?
C6B C7B 1.40(5) 8_575 ?
C6B Pr1 2.63(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.45(4) . ?
C7B Pr1 2.67(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.37(5) . ?
C8B Pr1 2.63(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.41(5) . ?
C9B Pr1 2.63(3) . ?
C10B H10B 0.9500 . ?
C10B Pr1 2.61(5) . ?
C6A C6A 1.38(5) 8_575 ?
C6A H6A 0.9500 . ?
C6A C7A 1.43(3) . ?
C6A Pr1 2.67(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.43(3) . ?
C7A Pr1 2.65(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.34(3) . ?
C8A Pr1 2.64(2) . ?
C9A C9A 1.46(5) 8_575 ?
C9A H9A 0.9500 . ?
C9A Pr1 2.64(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A H1A 107.4 . . ?
C2A C1A H1A 107.4 8_575 . ?
C2A C1A C2A 145(3) 8_575 . ?
C2A C1A Pr1 77.2(16) 8_575 . ?
C2A C1A Pr1 77.2(16) . . ?
Pr1 C1A H1A 138.1 . . ?
C1A C2A H2A 111.9 . . ?
C1A C2A Pr1 75.1(17) . . ?
C3A C2A C1A 136(3) . . ?
C3A C2A H2A 111.9 . . ?
C3A C2A Pr1 77.0(12) . . ?
Pr1 C2A H2A 130.2 . . ?
C2A C3A H3A 109.4 . . ?
C2A C3A C4A 141(2) . . ?
C2A C3A Pr1 75.6(12) . . ?
C4A C3A H3A 109.4 . . ?
C4A C3A Pr1 75.1(12) . . ?
Pr1 C3A H3A 139.6 . . ?
C3A C4A H4A 110.8 . . ?
C3A C4A Pr1 77.3(12) . . ?
C5A C4A C3A 138(2) . . ?
C5A C4A H4A 110.8 . . ?
C5A C4A Pr1 74.0(12) . . ?
Pr1 C4A H4A 134.1 . . ?
C4A C5A C5A 141.3(12) . 8_575 ?
C4A C5A H5A 109.3 . . ?
C4A C5A Pr1 78.3(12) . . ?
C5A C5A H5A 109.3 8_575 . ?
C5A C5A Pr1 75.95(18) 8_575 . ?
Pr1 C5A H5A 132.2 . . ?
C2B C1B H1B 112.6 . . ?
C2B C1B H1B 112.6 8_575 . ?
C2B C1B Pr1 76(2) . . ?
C2B C1B Pr1 76(2) 8_575 . ?
Pr1 C1B H1B 130.1 . . ?
C1B C2B H2B 108.5 . . ?
C1B C2B Pr1 77(2) . . ?
C3B C2B C1B 143(3) . . ?
C3B C2B H2B 108.5 . . ?
C3B C2B Pr1 75.3(19) . . ?
Pr1 C2B H2B 139.5 . . ?
C2B C3B H3B 110.2 . . ?
C2B C3B C4B 140(3) . . ?
C2B C3B Pr1 77.0(19) . . ?
C4B C3B H3B 110.2 . . ?
C4B C3B Pr1 75.8(18) . . ?
Pr1 C3B H3B 133.0 . . ?
C3B C4B H4B 110.3 . . ?
C3B C4B Pr1 76.2(18) . . ?
C5B C4B C3B 139(3) . . ?
C5B C4B H4B 110.3 . . ?
C5B C4B Pr1 73(2) . . ?
Pr1 C4B H4B 139.4 . . ?
C4B C5B H5B 110.0 . . ?
C4B C5B Pr1 79(2) . . ?
C5B C5B H5B 110.0 8_575 . ?
C5B C5B Pr1 75.7(2) 8_575 . ?
Pr1 C5B H5B 130.4 . . ?
C7B C6B H6B 111.8 8_575 . ?
C7B C6B H6B 111.8 . . ?
C7B C6B C7B 136(5) 8_575 . ?
C7B C6B Pr1 76(2) 8_575 . ?
C7B C6B Pr1 76(2) . . ?
Pr1 C6B H6B 130.6 . . ?
C6B C7B H7B 114.0 . . ?
C6B C7B C8B 132(4) . . ?
C6B C7B Pr1 73(2) . . ?
C8B C7B H7B 114.0 . . ?
C8B C7B Pr1 72.8(19) . . ?
Pr1 C7B H7B 135.6 . . ?
C7B C8B H8B 110.4 . . ?
C7B C8B Pr1 75.5(19) . . ?
C9B C8B C7B 139(3) . . ?
C9B C8B H8B 110.4 . . ?
C9B C8B Pr1 74.9(19) . . ?
Pr1 C8B H8B 137.2 . . ?
C8B C9B H9B 114.5 . . ?
C8B C9B C10B 131(4) . . ?
C8B C9B Pr1 74.8(18) . . ?
C10B C9B H9B 114.5 . . ?
C10B C9B Pr1 73(2) . . ?
Pr1 C9B H9B 131.3 . . ?
C9B C10B H10B 110.7 . . ?
C9B C10B H10B 110.7 8_575 . ?
C9B C10B Pr1 75(2) . . ?
C9B C10B Pr1 75(2) 8_575 . ?
Pr1 C10B H10B 135.9 . . ?
C6A C6A H6A 112.8 8_575 . ?
C6A C6A C7A 134.3(13) 8_575 . ?
C6A C6A Pr1 75.0(5) 8_575 . ?
C7A C6A H6A 112.8 . . ?
C7A C6A Pr1 73.9(11) . . ?
Pr1 C6A H6A 133.7 . . ?
C6A C7A H7A 112.0 . . ?
C6A C7A Pr1 74.8(12) . . ?
C8A C7A C6A 136(2) . . ?
C8A C7A H7A 112.0 . . ?
C8A C7A Pr1 73.9(11) . . ?
Pr1 C7A H7A 136.0 . . ?
C7A C8A H8A 113.4 . . ?
C7A C8A Pr1 74.8(12) . . ?
C9A C8A C7A 133(2) . . ?
C9A C8A H8A 113.4 . . ?
C9A C8A Pr1 75.2(13) . . ?
Pr1 C8A H8A 130.6 . . ?
C8A C9A C9A 136.3(16) . 8_575 ?
C8A C9A H9A 111.8 . . ?
C8A C9A Pr1 75.4(13) . . ?
C9A C9A H9A 111.8 8_575 . ?
C9A C9A Pr1 73.9(5) 8_575 . ?
Pr1 C9A H9A 135.4 . . ?
C6B Pr1 C9B 81.2(14) . . ?
C6B Pr1 C9A 86.9(14) . 8_575 ?
C8B Pr1 C6B 59.1(12) . . ?
C8B Pr1 C6B 59.1(12) 8_575 . ?
C8B Pr1 C9B 79.9(13) 8_575 . ?
C8B Pr1 C9B 30.3(10) . . ?
C8B Pr1 C9A 70.4(11) . 8_575 ?
C8B Pr1 C9A 44.4(9) 8_575 8_575 ?
C9B Pr1 C9A 46.7(12) . 8_575 ?
C9B Pr1 C9A 15.5(8) 8_575 8_575 ?
C10B Pr1 C6B 88.6(19) . . ?
C10B Pr1 C8B 57.9(12) . . ?
C10B Pr1 C9B 31.3(10) . . ?
C10B Pr1 C9A 16.2(5) . 8_575 ?
C7A Pr1 C7A 79.2(11) 8_575 . ?
C8A Pr1 C7A 31.3(6) . . ?
C8A Pr1 C7A 88.1(7) 8_575 . ?
C9A Pr1 C7A 57.4(7) . . ?
C9A Pr1 C7A 79.3(8) 8_575 . ?
C9A Pr1 C8A 59.1(9) 8_575 . ?
C9A Pr1 C8A 29.5(6) . . ?
C9A Pr1 C9A 32.1(11) . 8_575 ?

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 -10(5) . . . . ?
C1A C2A C3A Pr1 -52(3) . . . . ?
C2A C1A C2A C3A 9(7) 8_575 . . . ?
C2A C1A C2A Pr1 -43(5) 8_575 . . . ?
C2A C3A C4A C5A 5(5) . . . . ?
C2A C3A C4A Pr1 -42(3) . . . . ?
C3A C4A C5A C5A 1(4) . . . 8_575 ?
C3A C4A C5A Pr1 -48(3) . . . . ?
C1B C2B C3B C4B -6(8) . . . . ?
C1B C2B C3B Pr1 42(5) . . . . ?
C2B C1B C2B C3B 10(11) 8_575 . . . ?
C2B C1B C2B Pr1 52(6) 8_575 . . . ?
C2B C3B C4B C5B 7(8) . . . . ?
C2B C3B C4B Pr1 49(4) . . . . ?
C3B C4B C5B C5B -8(7) . . . 8_575 ?
C3B C4B C5B Pr1 43(4) . . . . ?
C6B C7B C8B C9B 3(7) . . . . ?
C6B C7B C8B Pr1 47(4) . . . . ?
C7B C6B C7B C8B 5(9) 8_575 . . . ?
C7B C6B C7B Pr1 51(6) 8_575 . . . ?
C7B C8B C9B C10B -6(7) . . . . ?
C7B C8B C9B Pr1 45(4) . . . . ?
C8B C9B C10B C9B 6(10) . . . 8_575 ?
C8B C9B C10B Pr1 52(4) . . . . ?
C6A C6A C7A C8A 3(3) 8_575 . . . ?
C6A C6A C7A Pr1 48.8(11) 8_575 . . . ?
C6A C7A C8A C9A -6(4) . . . . ?
C6A C7A C8A Pr1 46(2) . . . . ?
C7A C8A C9A C9A 5(3) . . . 8_575 ?
C7A C8A C9A Pr1 52(2) . . . . ?
Pr1 C1A C2A C3A 52(3) . . . . ?
Pr1 C2A C3A C4A 42(3) . . . . ?
Pr1 C3A C4A C5A 47(3) . . . . ?
Pr1 C4A C5A C5A 49.1(15) . . . 8_575 ?
Pr1 C1B C2B C3B -42(5) . . . . ?
Pr1 C2B C3B C4B -49(4) . . . . ?
Pr1 C3B C4B C5B -42(4) . . . . ?
Pr1 C4B C5B C5B -51(2) . . . 8_575 ?
Pr1 C6B C7B C8B -47(4) . . . . ?
Pr1 C7B C8B C9B -45(4) . . . . ?
Pr1 C8B C9B C10B -51(4) . . . . ?
Pr1 C9B C10B C9B -46(7) . . . 8_575 ?
Pr1 C6A C7A C8A -46(2) . . . . ?
Pr1 C7A C8A C9A -52(2) . . . . ?
Pr1 C8A C9A C9A -46.5(14) . . . 8_575 ?

_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_2-Sm-trans
_database_code_depnum_ccdc_archive 'CCDC 2370463'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Sm'
_chemical_formula_sum            'C17 H17 Sm'
_chemical_formula_weight         371.65
_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'
Sm Sm -0.1638 3.4418 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.8943(7)
_cell_length_b                   12.9414(6)
_cell_length_c                   8.8036(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1355.13(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  0.8144
_exptl_absorpt_correction_T_min  0.3371
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 2 0.2000
7 -3 -1 0.2340
-1 -9 -4 0.1780
5 3 2 0.1660
-6 1 0 0.1580
-1 -2 -1 0.1610
-1 -3 4 0.0350
1 3 -4 0.0340
3 6 4 0.2310

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.930
_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            7609
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
 425 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation 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                1042
_reflns_number_total             1454
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021) 
;
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.009
_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)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0 within 2A
3. Others
 Sof(H2B)=1-FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(H2A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C9(H9), C8(H8), C2(H2A), C2(H2B), C3(H3), C5(H5), C1A(H1A),
 C1B(H1B), C6(H6)
;
_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
Sm01 Sm 0.62087(3) 0.250000 0.50971(3) 0.02254(13) Uani 1 2 d S T P A .
C7 C 0.5564(6) 0.1202(5) 0.7162(8) 0.0516(17) Uani 1 1 d . . . . .
H7 H 0.578524 0.052047 0.743096 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6953(8) 0.3921(6) 0.2863(10) 0.077(2) Uani 1 1 d . U . . .
H4 H 0.667926 0.455780 0.247375 0.093 Uiso 1 1 calc R U . . .
C9 C 0.4115(5) 0.1959(6) 0.5329(6) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.358592 0.167595 0.463688 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4712(6) 0.1208(5) 0.6111(8) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.447116 0.052953 0.585524 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8359(7) 0.3463(8) 0.4803(8) 0.069(2) Uani 1 1 d . U . . .
H2A H 0.876146 0.365181 0.569225 0.083 Uiso 0.69(2) 1 calc R U P A 1
H2B H 0.885118 0.388289 0.538609 0.083 Uiso 0.31(2) 1 calc R U P A 2
C3 C 0.7698(8) 0.4081(6) 0.3980(11) 0.080(2) Uani 1 1 d . U . . .
H3 H 0.777369 0.478969 0.424319 0.095 Uiso 1 1 calc R U . A .
C5 C 0.6449(6) 0.3063(7) 0.2087(8) 0.078(3) Uani 1 1 d . U . . .
H5 H 0.595307 0.330991 0.132350 0.094 Uiso 1 1 calc R U . A .
C1A C 0.8352(12) 0.250000 0.413(2) 0.061(3) Uani 0.69(2) 2 d S TU P A 1
H1A H 0.834021 0.250000 0.305174 0.073 Uiso 0.69(2) 2 calc R U P A 1
C1B C 0.858(3) 0.250000 0.511(4) 0.063(4) Uani 0.31(2) 2 d S TU P A 2
H1B H 0.914223 0.249999 0.587180 0.075 Uiso 0.31(2) 2 calc R U P A 2
C6 C 0.6186(5) 0.1953(6) 0.7932(6) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.672861 0.166674 0.860341 0.073 Uiso 1 1 calc R U . A .


_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
Sm01 C7 2.591(6) 7_565 ?
Sm01 C7 2.591(6) . ?
Sm01 C9 2.595(6) . ?
Sm01 C9 2.595(6) 7_565 ?
Sm01 C8 2.601(6) 7_565 ?
Sm01 C8 2.601(6) . ?
Sm01 C5 2.763(6) . ?
Sm01 C5 2.763(6) 7_565 ?
Sm01 C1A 2.687(13) . ?
Sm01 C1B 2.82(3) . ?
Sm01 C6 2.594(5) . ?
Sm01 C6 2.594(5) 7_565 ?
C7 H7 0.9500 . ?
C7 C8 1.373(10) . ?
C7 C6 1.398(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.340(12) . ?
C4 C5 1.434(11) . ?
C9 C9 1.399(17) 7_565 ?
C9 H9 0.9500 . ?
C9 C8 1.387(10) . ?
C8 H8 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.335(12) . ?
C2 C1A 1.379(11) . ?
C2 C1B 1.301(15) . ?
C3 H3 0.9500 . ?
C5 C5 1.458(18) 7_565 ?
C5 H5 0.9500 . ?
C1A H1A 0.9500 . ?
C1B H1B 0.9500 . ?
C6 C6 1.416(16) 7_565 ?
C6 H6 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
C7 Sm01 C7 80.9(3) 7_565 . ?
C7 Sm01 C9 59.1(2) 7_565 7_565 ?
C7 Sm01 C9 80.5(2) 7_565 . ?
C7 Sm01 C9 80.5(2) . 7_565 ?
C7 Sm01 C9 59.1(2) . . ?
C7 Sm01 C8 30.7(2) 7_565 7_565 ?
C7 Sm01 C8 88.50(18) . 7_565 ?
C7 Sm01 C8 30.7(2) . . ?
C7 Sm01 C8 88.50(18) 7_565 . ?
C7 Sm01 C5 122.2(3) 7_565 . ?
C7 Sm01 C5 151.0(3) 7_565 7_565 ?
C7 Sm01 C5 122.2(3) . 7_565 ?
C7 Sm01 C5 151.0(3) . . ?
C7 Sm01 C1A 120.2(3) 7_565 . ?
C7 Sm01 C1A 120.2(3) . . ?
C7 Sm01 C1B 107.1(6) . . ?
C7 Sm01 C1B 107.1(6) 7_565 . ?
C7 Sm01 C6 31.3(2) 7_565 7_565 ?
C7 Sm01 C6 59.9(3) . 7_565 ?
C7 Sm01 C6 59.9(3) 7_565 . ?
C7 Sm01 C6 31.3(2) . . ?
C9 Sm01 C9 31.3(4) . 7_565 ?
C9 Sm01 C8 31.0(2) . . ?
C9 Sm01 C8 59.3(3) 7_565 . ?
C9 Sm01 C8 31.0(2) 7_565 7_565 ?
C9 Sm01 C8 59.3(3) . 7_565 ?
C9 Sm01 C5 104.2(2) . . ?
C9 Sm01 C5 95.96(18) . 7_565 ?
C9 Sm01 C5 104.2(2) 7_565 7_565 ?
C9 Sm01 C5 95.96(18) 7_565 . ?
C9 Sm01 C1A 159.3(3) . . ?
C9 Sm01 C1A 159.3(3) 7_565 . ?
C9 Sm01 C1B 163.6(3) 7_565 . ?
C9 Sm01 C1B 163.6(3) . . ?
C8 Sm01 C8 80.0(3) 7_565 . ?
C8 Sm01 C5 103.3(2) 7_565 . ?
C8 Sm01 C5 124.7(3) . . ?
C8 Sm01 C5 103.3(2) . 7_565 ?
C8 Sm01 C5 124.7(3) 7_565 7_565 ?
C8 Sm01 C1A 139.29(17) 7_565 . ?
C8 Sm01 C1A 139.29(17) . . ?
C8 Sm01 C1B 133.1(4) 7_565 . ?
C8 Sm01 C1B 133.1(4) . . ?
C5 Sm01 C5 30.6(4) . 7_565 ?
C5 Sm01 C1B 84.2(8) . . ?
C5 Sm01 C1B 84.2(8) 7_565 . ?
C1A Sm01 C5 66.3(4) . . ?
C1A Sm01 C5 66.3(4) . 7_565 ?
C6 Sm01 C9 80.8(2) . . ?
C6 Sm01 C9 89.31(17) 7_565 . ?
C6 Sm01 C9 89.31(17) . 7_565 ?
C6 Sm01 C9 80.8(2) 7_565 7_565 ?
C6 Sm01 C8 59.2(2) . . ?
C6 Sm01 C8 80.7(2) 7_565 . ?
C6 Sm01 C8 59.2(2) 7_565 7_565 ?
C6 Sm01 C8 80.7(2) . 7_565 ?
C6 Sm01 C5 148.4(3) . 7_565 ?
C6 Sm01 C5 148.4(3) 7_565 . ?
C6 Sm01 C5 174.62(19) 7_565 7_565 ?
C6 Sm01 C5 174.62(19) . . ?
C6 Sm01 C1A 108.3(4) 7_565 . ?
C6 Sm01 C1A 108.3(4) . . ?
C6 Sm01 C1B 90.4(8) 7_565 . ?
C6 Sm01 C1B 90.4(8) . . ?
C6 Sm01 C6 31.7(4) . 7_565 ?
Sm01 C7 H7 134.0 . . ?
C8 C7 Sm01 75.1(4) . . ?
C8 C7 H7 112.2 . . ?
C8 C7 C6 135.6(6) . . ?
C6 C7 Sm01 74.5(3) . . ?
C6 C7 H7 112.2 . . ?
Sm01 C4 H4 134.9 . . ?
C3 C4 Sm01 78.3(4) . . ?
C3 C4 H4 110.9 . . ?
C3 C4 C5 138.2(8) . . ?
C5 C4 Sm01 72.4(4) . . ?
C5 C4 H4 110.9 . . ?
Sm01 C9 H9 133.6 . . ?
C9 C9 Sm01 74.36(19) 7_565 . ?
C9 C9 H9 112.7 7_565 . ?
C8 C9 Sm01 74.8(4) . . ?
C8 C9 C9 134.6(4) . 7_565 ?
C8 C9 H9 112.7 . . ?
Sm01 C8 H8 136.0 . . ?
C7 C8 Sm01 74.3(4) . . ?
C7 C8 C9 135.7(6) . . ?
C7 C8 H8 112.1 . . ?
C9 C8 Sm01 74.3(4) . . ?
C9 C8 H8 112.1 . . ?
Sm01 C2 H2A 119.3 . . ?
Sm01 C2 H2B 138.8 . . ?
C3 C2 Sm01 77.5(5) . . ?
C3 C2 H2A 126.1 . . ?
C3 C2 H2B 108.2 . . ?
C3 C2 C1A 107.8(10) . . ?
C1A C2 Sm01 68.9(6) . . ?
C1A C2 H2A 126.1 . . ?
C1B C2 Sm01 75.2(15) . . ?
C1B C2 H2B 108.2 . . ?
C1B C2 C3 144(2) . . ?
Sm01 C3 H3 131.3 . . ?
C4 C3 Sm01 74.5(5) . . ?
C4 C3 H3 113.0 . . ?
C2 C3 Sm01 75.6(4) . . ?
C2 C3 C4 134.0(9) . . ?
C2 C3 H3 113.0 . . ?
Sm01 C5 H5 134.7 . . ?
C4 C5 Sm01 77.9(4) . . ?
C4 C5 C5 140.7(4) . 7_565 ?
C4 C5 H5 109.6 . . ?
C5 C5 Sm01 74.71(19) 7_565 . ?
C5 C5 H5 109.6 7_565 . ?
Sm01 C1A H1A 107.6 . . ?
C2 C1A Sm01 82.5(6) 7_565 . ?
C2 C1A Sm01 82.5(6) . . ?
C2 C1A C2 129.2(15) 7_565 . ?
C2 C1A H1A 115.4 . . ?
C2 C1A H1A 115.4 7_565 . ?
Sm01 C1B H1B 134.9 . . ?
C2 C1B Sm01 78.3(15) . . ?
C2 C1B Sm01 78.3(15) 7_565 . ?
C2 C1B C2 147(4) 7_565 . ?
C2 C1B H1B 106.7 7_565 . ?
C2 C1B H1B 106.7 . . ?
Sm01 C6 H6 134.3 . . ?
C7 C6 Sm01 74.2(3) . . ?
C7 C6 C6 134.1(4) . 7_565 ?
C7 C6 H6 113.0 . . ?
C6 C6 Sm01 74.17(18) 7_565 . ?
C6 C6 H6 113.0 7_565 . ?

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
Sm01 C7 C8 C9 -46.2(7) . . . . ?
Sm01 C7 C6 C6 48.1(4) . . . 7_565 ?
Sm01 C4 C3 C2 51.2(9) . . . . ?
Sm01 C4 C5 C5 -46.6(5) . . . 7_565 ?
Sm01 C9 C8 C7 46.2(7) . . . . ?
Sm01 C2 C3 C4 -50.8(9) . . . . ?
Sm01 C2 C1A C2 -74.0(14) . . . 7_565 ?
Sm01 C2 C1B C2 46(4) . . . 7_565 ?
C9 C9 C8 Sm01 -48.7(3) 7_565 . . . ?
C9 C9 C8 C7 -2.5(10) 7_565 . . . ?
C8 C7 C6 Sm01 -48.3(7) . . . . ?
C8 C7 C6 C6 -0.2(10) . . . 7_565 ?
C3 C4 C5 Sm01 47.8(10) . . . . ?
C3 C4 C5 C5 1.2(14) . . . 7_565 ?
C3 C2 C1A Sm01 -68.5(6) . . . . ?
C3 C2 C1A C2 -142.4(13) . . . 7_565 ?
C3 C2 C1B Sm01 -43(2) . . . . ?
C3 C2 C1B C2 3(7) . . . 7_565 ?
C5 C4 C3 Sm01 -46.1(9) . . . . ?
C5 C4 C3 C2 5.1(17) . . . . ?
C1A C2 C3 Sm01 62.7(7) . . . . ?
C1A C2 C3 C4 11.9(13) . . . . ?
C1B C2 C3 Sm01 42(3) . . . . ?
C1B C2 C3 C4 -8(3) . . . . ?
C6 C7 C8 Sm01 48.1(7) . . . . ?
C6 C7 C8 C9 1.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT911_2-Sm-trans          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 96 Report
2 1 0, 4 1 0, 6 1 0, 8 1 0, 10 1 0, 12 1 0,
14 1 0, 2 3 0, 4 3 0, 6 3 0, 8 3 0, 10 3 0,
12 3 0, 14 3 0, 2 5 0, 4 5 0, 6 5 0, 8 5 0,
10 5 0, 12 5 0, 2 7 0, 4 7 0, 6 7 0, 8 7 0,
10 7 0, 12 7 0, 2 9 0, 4 9 0, 6 9 0, 8 9 0,
10 9 0, 2 11 0, 4 11 0, 6 11 0, 8 11 0, 10 11 0,
2 13 0, 4 13 0, 6 13 0, 2 15 0, 1 0 1, 2 0 1,
3 0 1, 4 0 1, 5 0 1, 6 0 1, 7 0 1, 8 0 1,
9 0 1, 10 0 1, 11 0 1, 12 0 1, 13 0 1, 14 0 1,
1 0 3, 2 0 3, 3 0 3, 4 0 3, 5 0 3, 6 0 3,
7 0 3, 8 0 3, 9 0 3, 10 0 3, 11 0 3, 12 0 3,
13 0 3, 1 0 5, 2 0 5, 3 0 5, 4 0 5, 5 0 5,
6 0 5, 7 0 5, 8 0 5, 9 0 5, 10 0 5, 11 0 5,
12 0 5, 1 0 7, 2 0 7, 3 0 7, 4 0 7, 5 0 7,
6 0 7, 7 0 7, 8 0 7, 9 0 7, 10 0 7, 1 0 9,
2 0 9, 3 0 9, 4 0 9, 5 0 9, 6 0 9, 7 0 9, 
RESPONSE: missing reflection were affected due to measurement issues
;
####################################################################### 
# 
# 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_2-Ce-trans
_database_code_depnum_ccdc_archive 'CCDC 2370457'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17.011 H17.011 Ce'
_chemical_formula_sum            'C17.01 H17.01 Ce'
_chemical_formula_weight         361.59
_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'
Ce Ce -0.2486 2.6331 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.0523(9)
_cell_length_b                   12.8172(12)
_cell_length_c                   8.9448(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1381.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.612
_diffrn_reflns_theta_min         2.777
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Stoe stadivari'
_diffrn_measurement_method       'rotation 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                1266
_reflns_number_total             2056
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      0.895
_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)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4B-C5B \\sim C4B-C3B \\sim C2B-C3B \\sim C2B-C1B \\sim C2B_$1-C1B \\sim
C2B_$1-C3B_$1 \\sim C4B_$1-
 C3B_$1 \\sim C4B_$1-C5B_$1 \\sim C5B_$1-C5B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2A \\sim C2A \\sim C5A \\sim C5A \\sim C4A \\sim C4A \\sim C1A \\sim C1B \\sim
C3A \\sim C3A \\sim C5B \\sim C5B \\sim C4B \\sim C4B \\sim C2B \\sim C2B \\sim
C3B \\sim C3B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C2A, C2A, C5A, C5A, C4A, C4A, C1A, C1B, C3A, C3A, C5B, C5B, C4B, C4B, C2B,
 C2B, C3B, C3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=1-
 FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=0.5*FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C2A(H2A), C5A(H5A), C4A(H4A), C1A(H1A), C1B(H1B),
 C8(H8), C3A(H3A), C5B(H5B), C4B(H4B), C2B(H2B), C3B(H3B)
;
_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
Ce01 Ce 0.37980(2) 0.750000 0.49306(3) 0.02405(10) Uani 1 2 d S T P . .
C6 C 0.3851(3) 0.6961(4) 0.2082(5) 0.0576(19) Uani 1 1 d . . . . .
H6 H 0.330454 0.667954 0.143204 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5914(3) 0.6943(5) 0.4602(5) 0.0585(17) Uani 1 1 d . . . . .
H9 H 0.644402 0.665266 0.526788 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4458(4) 0.6191(4) 0.2806(6) 0.0565(14) Uani 1 1 d . . . . .
H7 H 0.424036 0.550643 0.252473 0.068 Uiso 1 1 calc R U . . .
C2A C 0.1669(11) 0.6504(12) 0.5226(18) 0.051(3) Uani 0.506(8) 1 d . U P A 1
H2A H 0.128182 0.631034 0.434319 0.062 Uiso 0.506(8) 1 calc R U P A 1
C5A C 0.3560(13) 0.6933(13) 0.8003(17) 0.050(4) Uani 0.506(8) 1 d . U P A 1
H5A H 0.402703 0.668738 0.878285 0.060 Uiso 0.506(8) 1 calc R U P A 1
C4A C 0.3090(11) 0.6056(13) 0.7216(18) 0.048(4) Uani 0.506(8) 1 d . U P A 1
H4A H 0.336278 0.541738 0.761179 0.058 Uiso 0.506(8) 1 calc R U P A 1
C1A C 0.1635(10) 0.750000 0.5912(19) 0.053(4) Uani 0.506(8) 2 d S TU P A 1
H1A H 0.158353 0.750001 0.697149 0.064 Uiso 0.506(8) 2 calc R U P A 1
C1B C 0.364(2) 0.750000 0.810(2) 0.050(5) Uani 0.506(8) 2 d DS TU P A 2
H1B H 0.419943 0.750000 0.884695 0.060 Uiso 0.506(8) 2 calc R U P A 2
C8 C 0.5308(4) 0.6196(4) 0.3842(6) 0.0563(14) Uani 1 1 d . . . . .
H8 H 0.553491 0.550944 0.409796 0.068 Uiso 1 1 calc R U . . .
C3A C 0.2347(9) 0.5869(10) 0.6037(16) 0.049(3) Uani 0.506(8) 1 d . U P A 1
H3A H 0.230864 0.515728 0.574686 0.059 Uiso 0.506(8) 1 calc R U P A 1
C5B C 0.1426(11) 0.6983(4) 0.501(2) 0.072(5) Uani 0.494(8) 1 d D U P A 2
H5B H 0.097499 0.669980 0.424171 0.087 Uiso 0.494(8) 1 calc R U P A 2
C4B C 0.1910(11) 0.6247(15) 0.5840(18) 0.086(5) Uani 0.494(8) 1 d D U P A 2
H4B H 0.155082 0.560816 0.560399 0.103 Uiso 0.494(8) 1 calc R U P A 2
C2B C 0.3400(14) 0.6506(10) 0.777(2) 0.055(5) Uani 0.494(8) 1 d D U P A 2
H2B H 0.384431 0.602700 0.831502 0.066 Uiso 0.494(8) 1 calc R U P A 2
C3B C 0.2683(11) 0.6025(15) 0.6858(17) 0.058(4) Uani 0.494(8) 1 d D U P A 2
H3B H 0.274506 0.529054 0.697318 0.070 Uiso 0.494(8) 1 calc R 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
Ce01 C6 2.640(4) 7_575 ?
Ce01 C6 2.640(4) . ?
Ce01 C9 2.664(4) 7_575 ?
Ce01 C9 2.664(4) . ?
Ce01 C7 2.657(4) . ?
Ce01 C7 2.657(4) 7_575 ?
Ce01 C5A 2.857(15) 7_575 ?
Ce01 C5A 2.857(15) . ?
Ce01 C1A 2.750(12) . ?
Ce01 C1B 2.84(2) . ?
Ce01 C8 2.656(4) 7_575 ?
Ce01 C8 2.656(4) . ?
C6 C6 1.381(11) 7_575 ?
C6 H6 0.9500 . ?
C6 C7 1.389(7) . ?
C9 C9 1.427(12) 7_575 ?
C9 H9 0.9500 . ?
C9 C8 1.383(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.417(18) . ?
C2A C3A 1.362(16) . ?
C5A C5A 1.45(3) 7_575 ?
C5A H5A 0.9500 . ?
C5A C4A 1.443(19) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.404(17) . ?
C1A H1A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.339(8) 7_575 ?
C1B C2B 1.339(8) . ?
C8 H8 0.9500 . ?
C3A H3A 0.9500 . ?
C5B C5B 1.325(9) 7_575 ?
C5B H5B 0.9500 . ?
C5B C4B 1.334(8) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.333(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.338(8) . ?
C3B H3B 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
C6 Ce01 C6 30.3(3) 7_575 . ?
C6 Ce01 C9 78.48(13) . . ?
C6 Ce01 C9 86.58(12) 7_575 . ?
C6 Ce01 C9 86.58(12) . 7_575 ?
C6 Ce01 C9 78.48(13) 7_575 7_575 ?
C6 Ce01 C7 30.41(15) . . ?
C6 Ce01 C7 57.84(19) 7_575 . ?
C6 Ce01 C7 57.84(19) . 7_575 ?
C6 Ce01 C7 30.41(15) 7_575 7_575 ?
C6 Ce01 C5A 175.6(3) 7_575 . ?
C6 Ce01 C5A 175.6(3) . 7_575 ?
C6 Ce01 C5A 149.8(4) . . ?
C6 Ce01 C5A 149.8(4) 7_575 7_575 ?
C6 Ce01 C1A 109.3(4) 7_575 . ?
C6 Ce01 C1A 109.3(4) . . ?
C6 Ce01 C1B 164.67(15) . . ?
C6 Ce01 C1B 164.67(15) 7_575 . ?
C6 Ce01 C8 57.66(15) . . ?
C6 Ce01 C8 78.11(15) . 7_575 ?
C6 Ce01 C8 57.66(15) 7_575 7_575 ?
C6 Ce01 C8 78.11(15) 7_575 . ?
C9 Ce01 C9 31.1(3) 7_575 . ?
C9 Ce01 C5A 105.7(3) 7_575 . ?
C9 Ce01 C5A 97.7(3) . . ?
C9 Ce01 C5A 97.7(3) 7_575 7_575 ?
C9 Ce01 C5A 105.7(3) . 7_575 ?
C9 Ce01 C1A 160.4(2) 7_575 . ?
C9 Ce01 C1A 160.4(2) . . ?
C9 Ce01 C1B 100.0(5) . . ?
C9 Ce01 C1B 100.0(5) 7_575 . ?
C7 Ce01 C9 78.66(15) . 7_575 ?
C7 Ce01 C9 78.66(15) 7_575 . ?
C7 Ce01 C9 57.67(16) . . ?
C7 Ce01 C9 57.67(16) 7_575 7_575 ?
C7 Ce01 C7 78.3(2) 7_575 . ?
C7 Ce01 C5A 151.5(4) 7_575 . ?
C7 Ce01 C5A 123.9(4) . . ?
C7 Ce01 C5A 123.9(4) 7_575 7_575 ?
C7 Ce01 C5A 151.5(4) . 7_575 ?
C7 Ce01 C1A 120.8(3) 7_575 . ?
C7 Ce01 C1A 120.8(3) . . ?
C7 Ce01 C1B 137.2(2) . . ?
C7 Ce01 C1B 137.2(2) 7_575 . ?
C5A Ce01 C5A 29.5(7) . 7_575 ?
C1A Ce01 C5A 66.3(5) . 7_575 ?
C1A Ce01 C5A 66.3(5) . . ?
C8 Ce01 C9 30.13(15) . . ?
C8 Ce01 C9 58.14(18) . 7_575 ?
C8 Ce01 C9 30.13(15) 7_575 7_575 ?
C8 Ce01 C9 58.14(18) 7_575 . ?
C8 Ce01 C7 85.96(13) . 7_575 ?
C8 Ce01 C7 30.13(14) . . ?
C8 Ce01 C7 30.13(15) 7_575 7_575 ?
C8 Ce01 C7 85.96(13) 7_575 . ?
C8 Ce01 C5A 125.6(4) . 7_575 ?
C8 Ce01 C5A 125.6(4) 7_575 . ?
C8 Ce01 C5A 105.2(4) 7_575 7_575 ?
C8 Ce01 C5A 105.2(4) . . ?
C8 Ce01 C1A 140.04(14) 7_575 . ?
C8 Ce01 C1A 140.04(14) . . ?
C8 Ce01 C1B 114.3(4) . . ?
C8 Ce01 C1B 114.3(4) 7_575 . ?
C8 Ce01 C8 78.0(2) . 7_575 ?
Ce01 C6 H6 132.3 . . ?
C6 C6 Ce01 74.84(13) 7_575 . ?
C6 C6 H6 112.4 7_575 . ?
C6 C6 C7 135.3(3) 7_575 . ?
C7 C6 Ce01 75.5(3) . . ?
C7 C6 H6 112.4 . . ?
Ce01 C9 H9 132.8 . . ?
C9 C9 Ce01 74.46(13) 7_575 . ?
C9 C9 H9 113.1 7_575 . ?
C8 C9 Ce01 74.6(2) . . ?
C8 C9 C9 133.8(3) . 7_575 ?
C8 C9 H9 113.1 . . ?
Ce01 C7 H7 133.6 . . ?
C6 C7 Ce01 74.1(3) . . ?
C6 C7 H7 112.8 . . ?
C8 C7 Ce01 74.9(3) . . ?
C8 C7 C6 134.4(5) . . ?
C8 C7 H7 112.8 . . ?
Ce01 C2A H2A 118.5 . . ?
C1A C2A Ce01 70.5(7) . . ?
C1A C2A H2A 125.5 . . ?
C3A C2A Ce01 77.2(7) . . ?
C3A C2A H2A 125.5 . . ?
C3A C2A C1A 108.9(13) . . ?
Ce01 C5A H5A 137.0 . . ?
C5A C5A Ce01 75.3(4) 7_575 . ?
C5A C5A H5A 109.4 7_575 . ?
C4A C5A Ce01 76.6(8) . . ?
C4A C5A C5A 141.2(8) . 7_575 ?
C4A C5A H5A 109.4 . . ?
Ce01 C4A H4A 135.5 . . ?
C5A C4A Ce01 74.3(8) . . ?
C5A C4A H4A 110.7 . . ?
C3A C4A Ce01 76.4(7) . . ?
C3A C4A C5A 138.5(13) . . ?
C3A C4A H4A 110.7 . . ?
Ce01 C1A H1A 112.4 . . ?
C2A C1A Ce01 80.5(8) . . ?
C2A C1A Ce01 80.5(8) 7_575 . ?
C2A C1A C2A 128.6(19) . 7_575 ?
C2A C1A H1A 115.7 7_575 . ?
C2A C1A H1A 115.7 . . ?
Ce01 C1B H1B 131.2 . . ?
C2B C1B Ce01 78.3(13) . . ?
C2B C1B Ce01 78.3(13) 7_575 . ?
C2B C1B H1B 108.0 7_575 . ?
C2B C1B H1B 108.0 . . ?
Ce01 C8 H8 133.8 . . ?
C9 C8 Ce01 75.3(3) . . ?
C9 C8 H8 111.8 . . ?
C7 C8 Ce01 75.0(3) . . ?
C7 C8 C9 136.4(5) . . ?
C7 C8 H8 111.8 . . ?
Ce01 C3A H3A 128.9 . . ?
C2A C3A Ce01 75.5(8) . . ?
C2A C3A C4A 132.9(12) . . ?
C2A C3A H3A 113.5 . . ?
C4A C3A Ce01 75.5(7) . . ?
C4A C3A H3A 113.5 . . ?
Ce01 C5B H5B 128.7 . . ?
C5B C5B Ce01 76.96(10) 7_575 . ?
C5B C5B H5B 112.5 7_575 . ?
C5B C5B C4B 135.0(10) 7_575 . ?
C4B C5B Ce01 75.4(9) . . ?
C4B C5B H5B 112.5 . . ?
Ce01 C4B H4B 140.5 . . ?
C5B C4B Ce01 78.2(9) . . ?
C5B C4B H4B 106.7 . . ?
C3B C4B Ce01 76.2(10) . . ?
C3B C4B C5B 146.7(19) . . ?
C3B C4B H4B 106.7 . . ?
Ce01 C2B H2B 130.2 . . ?
C1B C2B Ce01 74.7(13) . . ?
C1B C2B H2B 112.3 . . ?
C3B C2B Ce01 77.0(10) . . ?
C3B C2B C1B 135(2) . . ?
C3B C2B H2B 112.3 . . ?
Ce01 C3B H3B 132.6 . . ?
C4B C3B Ce01 77.2(10) . . ?
C4B C3B C2B 140.2(19) . . ?
C4B C3B H3B 109.9 . . ?
C2B C3B Ce01 76.2(10) . . ?
C2B C3B H3B 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce01 C6 C7 C8 -48.8(5) . . . . ?
Ce01 C9 C8 C7 48.3(5) . . . . ?
Ce01 C7 C8 C9 -48.4(5) . . . . ?
Ce01 C2A C1A C2A 69.6(15) . . . 7_575 ?
Ce01 C2A C3A C4A 53.5(13) . . . . ?
Ce01 C5A C4A C3A -46.7(19) . . . . ?
Ce01 C4A C3A C2A -53.5(13) . . . . ?
Ce01 C1B C2B C3B -52(2) . . . . ?
Ce01 C5B C4B C3B 40(3) . . . . ?
Ce01 C4B C3B C2B 49(2) . . . . ?
Ce01 C2B C3B C4B -49(2) . . . . ?
C6 C6 C7 Ce01 49.8(3) 7_575 . . . ?
C6 C6 C7 C8 0.9(7) 7_575 . . . ?
C6 C7 C8 Ce01 48.6(5) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C9 C9 C8 Ce01 -49.5(2) 7_575 . . . ?
C9 C9 C8 C7 -1.2(7) 7_575 . . . ?
C5A C5A C4A Ce01 44.5(11) 7_575 . . . ?
C5A C5A C4A C3A -2(3) 7_575 . . . ?
C5A C4A C3A Ce01 46.1(19) . . . . ?
C5A C4A C3A C2A -7(3) . . . . ?
C1A C2A C3A Ce01 -63.9(10) . . . . ?
C1A C2A C3A C4A -10.4(19) . . . . ?
C1B C2B C3B Ce01 52(3) . . . . ?
C1B C2B C3B C4B 2(4) . . . . ?
C3A C2A C1A Ce01 68.3(10) . . . . ?
C3A C2A C1A C2A 138.0(14) . . . 7_575 ?
C5B C5B C4B Ce01 -53.8(10) 7_575 . . . ?
C5B C5B C4B C3B -13(4) 7_575 . . . ?
C5B C4B C3B Ce01 -41(3) . . . . ?
C5B C4B C3B C2B 8(5) . . . . ?
C2B C1B C2B Ce01 50(4) 7_575 . . . ?
C2B C1B C2B C3B -2(6) 7_575 . . . ?

_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_2-Dy-trans
_database_code_depnum_ccdc_archive 'CCDC 2370467'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Dy'
_chemical_formula_sum            'C17 H17 Dy'
_chemical_formula_weight         383.80
_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'
Dy Dy -0.1892 4.4098 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   11.8081(12)
_cell_length_b                   13.0574(10)
_cell_length_c                   8.6690(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1336.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1386
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    5.568
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0746 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7267.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12046
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.570
_diffrn_reflns_theta_min         2.820
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1779
_reflns_number_total             2315
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.135
_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)+(0.0240P)²+1.6121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.008 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C6(H6), C7(H7), C2(H2), C5(H5), C8(H8), C1(H1), C3(H3)
;
_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
Dy1 Dy 0.61928(2) 0.250000 0.51140(3) 0.02144(9) Uani 1 2 d S T P . .
C4 C 0.6888(7) 0.3912(6) 0.2865(9) 0.070(2) Uani 1 1 d . U . . .
H4 H 0.660018 0.453650 0.246025 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4127(4) 0.1958(6) 0.5280(6) 0.0540(18) Uani 1 1 d . . . . .
H9 H 0.360177 0.167336 0.456978 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6208(4) 0.1966(6) 0.7925(7) 0.0589(19) Uani 1 1 d . . . . .
H6 H 0.675974 0.168619 0.860219 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5587(6) 0.1216(5) 0.7161(9) 0.0584(19) Uani 1 1 d . . . . .
H7 H 0.580541 0.054117 0.744233 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8326(6) 0.3462(7) 0.4837(9) 0.072(2) Uani 1 1 d . U . . .
H2 H 0.874363 0.370012 0.570288 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6406(5) 0.3056(6) 0.2104(7) 0.074(2) Uani 1 1 d . U . . .
H5 H 0.590917 0.329237 0.131934 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4721(5) 0.1232(5) 0.6082(8) 0.0526(17) Uani 1 1 d . . . . .
H8 H 0.447278 0.055979 0.583216 0.063 Uiso 1 1 calc R U . . .
C1 C 0.8380(8) 0.250000 0.4377(17) 0.091(3) Uani 1 2 d S TU P . .
H1 H 0.850516 0.250000 0.329429 0.109 Uiso 1 2 calc R U P . .
C3 C 0.7651(7) 0.4089(6) 0.4019(11) 0.076(2) Uani 1 1 d . U . . .
H3 H 0.771827 0.478991 0.429689 0.091 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
Dy1 C4 2.806(6) . ?
Dy1 C9 2.544(5) . ?
Dy1 C9 2.544(5) 7_565 ?
Dy1 C6 2.534(5) 7_565 ?
Dy1 C6 2.534(5) . ?
Dy1 C7 2.544(5) 7_565 ?
Dy1 C7 2.544(5) . ?
Dy1 C5 2.720(6) 7_565 ?
Dy1 C5 2.720(6) . ?
Dy1 C8 2.543(5) . ?
Dy1 C8 2.543(5) 7_565 ?
Dy1 C1 2.660(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(11) . ?
C4 C3 1.366(11) . ?
C9 C9 1.414(15) 7_565 ?
C9 H9 0.9500 . ?
C9 C8 1.369(9) . ?
C6 C6 1.394(15) 7_565 ?
C6 H6 0.9500 . ?
C6 C7 1.391(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.320(9) . ?
C2 C3 1.345(11) . ?
C5 C5 1.452(17) 7_565 ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C3 H3 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
C9 Dy1 C4 97.9(2) 7_565 . ?
C9 Dy1 C4 120.2(2) . . ?
C9 Dy1 C9 32.3(3) . 7_565 ?
C9 Dy1 C7 82.77(19) . 7_565 ?
C9 Dy1 C7 82.77(19) 7_565 . ?
C9 Dy1 C7 60.5(2) . . ?
C9 Dy1 C7 60.5(2) 7_565 7_565 ?
C9 Dy1 C5 102.55(19) . . ?
C9 Dy1 C5 102.55(19) 7_565 7_565 ?
C9 Dy1 C5 93.95(16) . 7_565 ?
C9 Dy1 C5 93.95(16) 7_565 . ?
C9 Dy1 C1 160.8(2) 7_565 . ?
C9 Dy1 C1 160.8(2) . . ?
C6 Dy1 C4 147.8(3) . . ?
C6 Dy1 C4 119.0(3) 7_565 . ?
C6 Dy1 C9 91.66(16) . 7_565 ?
C6 Dy1 C9 91.67(16) 7_565 . ?
C6 Dy1 C9 82.88(19) 7_565 7_565 ?
C6 Dy1 C9 82.88(19) . . ?
C6 Dy1 C6 31.9(3) 7_565 . ?
C6 Dy1 C7 31.8(2) . . ?
C6 Dy1 C7 60.8(3) . 7_565 ?
C6 Dy1 C7 31.8(2) 7_565 7_565 ?
C6 Dy1 C7 60.8(3) 7_565 . ?
C6 Dy1 C5 174.26(16) 7_565 7_565 ?
C6 Dy1 C5 148.0(3) . 7_565 ?
C6 Dy1 C5 148.0(3) 7_565 . ?
C6 Dy1 C5 174.26(16) . . ?
C6 Dy1 C8 60.6(2) . . ?
C6 Dy1 C8 82.4(2) 7_565 . ?
C6 Dy1 C8 60.6(2) 7_565 7_565 ?
C6 Dy1 C8 82.4(2) . 7_565 ?
C6 Dy1 C1 102.9(3) . . ?
C6 Dy1 C1 102.9(3) 7_565 . ?
C7 Dy1 C4 179.3(2) . . ?
C7 Dy1 C4 97.7(2) 7_565 . ?
C7 Dy1 C7 82.5(3) . 7_565 ?
C7 Dy1 C5 150.6(3) 7_565 7_565 ?
C7 Dy1 C5 121.3(3) 7_565 . ?
C7 Dy1 C5 121.3(3) . 7_565 ?
C7 Dy1 C5 150.6(3) . . ?
C7 Dy1 C1 116.1(3) 7_565 . ?
C7 Dy1 C1 116.1(3) . . ?
C5 Dy1 C4 58.8(3) 7_565 . ?
C5 Dy1 C4 29.7(2) . . ?
C5 Dy1 C5 31.0(4) . 7_565 ?
C8 Dy1 C4 149.0(3) . . ?
C8 Dy1 C4 90.07(17) 7_565 . ?
C8 Dy1 C9 60.5(2) 7_565 . ?
C8 Dy1 C9 60.5(2) . 7_565 ?
C8 Dy1 C9 31.2(2) 7_565 7_565 ?
C8 Dy1 C9 31.2(2) . . ?
C8 Dy1 C7 31.6(2) 7_565 7_565 ?
C8 Dy1 C7 31.6(2) . . ?
C8 Dy1 C7 90.39(17) . 7_565 ?
C8 Dy1 C7 90.39(17) 7_565 . ?
C8 Dy1 C5 123.6(2) . . ?
C8 Dy1 C5 101.9(2) 7_565 . ?
C8 Dy1 C5 123.6(2) 7_565 7_565 ?
C8 Dy1 C5 101.9(2) . 7_565 ?
C8 Dy1 C8 81.2(3) 7_565 . ?
C8 Dy1 C1 137.97(17) . . ?
C8 Dy1 C1 137.97(17) 7_565 . ?
C1 Dy1 C4 63.2(3) . . ?
C1 Dy1 C5 71.3(3) . . ?
C1 Dy1 C5 71.3(3) . 7_565 ?
Dy1 C4 H4 135.7 . . ?
C5 C4 Dy1 71.8(3) . . ?
C5 C4 H4 111.2 . . ?
C3 C4 Dy1 78.2(4) . . ?
C3 C4 H4 111.2 . . ?
C3 C4 C5 137.6(7) . . ?
Dy1 C9 H9 134.3 . . ?
C9 C9 Dy1 73.86(17) 7_565 . ?
C9 C9 H9 113.1 7_565 . ?
C8 C9 Dy1 74.4(3) . . ?
C8 C9 C9 133.9(4) . 7_565 ?
C8 C9 H9 113.1 . . ?
Dy1 C6 H6 134.8 . . ?
C6 C6 Dy1 74.03(17) 7_565 . ?
C6 C6 H6 112.6 7_565 . ?
C7 C6 Dy1 74.5(3) . . ?
C7 C6 C6 134.7(4) . 7_565 ?
C7 C6 H6 112.6 . . ?
Dy1 C7 H7 135.6 . . ?
C6 C7 Dy1 73.7(3) . . ?
C6 C7 H7 112.8 . . ?
C8 C7 Dy1 74.2(3) . . ?
C8 C7 C6 134.4(6) . . ?
C8 C7 H7 112.8 . . ?
Dy1 C2 H2 122.7 . . ?
C1 C2 Dy1 69.2(5) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(9) . . ?
C3 C2 Dy1 77.7(4) . . ?
C3 C2 H2 121.7 . . ?
Dy1 C5 H5 135.8 . . ?
C4 C5 Dy1 78.5(4) . . ?
C4 C5 C5 142.1(4) . 7_565 ?
C4 C5 H5 109.0 . . ?
C5 C5 Dy1 74.52(18) 7_565 . ?
C5 C5 H5 109.0 7_565 . ?
Dy1 C8 H8 137.5 . . ?
C9 C8 Dy1 74.4(3) . . ?
C9 C8 C7 136.9(6) . . ?
C9 C8 H8 111.5 . . ?
C7 C8 Dy1 74.2(3) . . ?
C7 C8 H8 111.5 . . ?
Dy1 C1 H1 112.9 . . ?
C2 C1 Dy1 83.2(5) . . ?
C2 C1 Dy1 83.2(5) 7_565 . ?
C2 C1 C2 144.3(14) 7_565 . ?
C2 C1 H1 107.8 . . ?
C2 C1 H1 107.8 7_565 . ?
Dy1 C3 H3 131.7 . . ?
C4 C3 Dy1 73.9(4) . . ?
C4 C3 H3 113.8 . . ?
C2 C3 Dy1 74.9(4) . . ?
C2 C3 C4 132.4(8) . . ?
C2 C3 H3 113.8 . . ?

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
Dy1 C4 C5 C5 -45.3(4) . . . 7_565 ?
Dy1 C4 C3 C2 51.0(7) . . . . ?
Dy1 C9 C8 C7 44.6(7) . . . . ?
Dy1 C6 C7 C8 -46.8(7) . . . . ?
Dy1 C7 C8 C9 -44.6(7) . . . . ?
Dy1 C2 C1 C2 -68.1(16) . . . 7_565 ?
Dy1 C2 C3 C4 -50.6(7) . . . . ?
C9 C9 C8 Dy1 -48.0(3) 7_565 . . . ?
C9 C9 C8 C7 -3.4(9) 7_565 . . . ?
C6 C6 C7 Dy1 47.4(3) 7_565 . . . ?
C6 C6 C7 C8 0.5(10) 7_565 . . . ?
C6 C7 C8 Dy1 46.7(7) . . . . ?
C6 C7 C8 C9 2.1(12) . . . . ?
C5 C4 C3 Dy1 -45.3(7) . . . . ?
C5 C4 C3 C2 5.6(13) . . . . ?
C1 C2 C3 Dy1 58.9(6) . . . . ?
C1 C2 C3 C4 8.3(12) . . . . ?
C3 C4 C5 Dy1 47.1(8) . . . . ?
C3 C4 C5 C5 1.8(11) . . . 7_565 ?
C3 C2 C1 Dy1 -63.6(6) . . . . ?
C3 C2 C1 C2 -131.7(17) . . . 7_565 ?

_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_2-La-cis
_database_code_depnum_ccdc_archive 'CCDC 2370454'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.633(C5.512 H5.512), C8 H8 La'
_chemical_formula_sum            'C17 H17 La'
_chemical_formula_weight         360.21
_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'
La La -0.2871 2.4523 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   12.187(3)
_cell_length_b                   12.736(3)
_cell_length_c                   8.974(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1392.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.678
_cell_measurement_theta_min      2.819
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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 λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                907
_reflns_number_total             1674
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      0.983
_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/[σ²(Fo²)+(0.0081P)²+8.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_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
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_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_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 ?

_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_2-Tb-trans
_database_code_depnum_ccdc_archive 'CCDC 2370466'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Tb'
_chemical_formula_sum            'C17 H17 Tb'
_chemical_formula_weight         380.22
_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'
Tb Tb -0.1723 4.1537 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.781(6)
_cell_length_b                   13.017(8)
_cell_length_c                   8.708(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1335.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    581
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      18.445
_cell_measurement_theta_min      2.909
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -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            17144
_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         27.102
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      150.01
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1100
_reflns_number_total             1539
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.600
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.126
_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)+(0.0470P)²+5.0932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C6(H6), C7(H7), C5(H5), C4(H4), C2(H2), C3(H3), C1(H1)
;
_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
Tb1 Tb 0.62009(4) 0.750000 0.48821(5) 0.0216(2) Uani 1 2 d S T P . .
C8 C 0.4718(9) 0.6210(8) 0.3913(13) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.447120 0.553906 0.418231 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4136(8) 0.6957(10) 0.4685(10) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.360302 0.668002 0.539159 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6198(8) 0.6943(11) 0.2091(11) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.675362 0.665932 0.142379 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5562(10) 0.6196(10) 0.2854(14) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.576979 0.551802 0.256371 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6446(8) 0.6941(11) 0.7875(12) 0.062(3) Uani 1 1 d . U . . .
H5 H 0.594772 0.670257 0.865596 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6946(11) 0.6057(11) 0.7092(15) 0.066(3) Uani 1 1 d . U . . .
H4 H 0.666992 0.543081 0.750847 0.079 Uiso 1 1 calc R U . . .
C2 C 0.8338(11) 0.6514(12) 0.5171(15) 0.067(3) Uani 1 1 d . U . . .
H2 H 0.875226 0.630103 0.429134 0.080 Uiso 1 1 calc R U . . .
C3 C 0.7673(11) 0.5884(12) 0.5967(16) 0.069(3) Uani 1 1 d . U . . .
H3 H 0.773219 0.518307 0.567388 0.083 Uiso 1 1 calc R U . . .
C1 C 0.8374(14) 0.750000 0.573(3) 0.075(4) Uani 1 2 d S TU P . .
H1 H 0.844351 0.750000 0.681678 0.090 Uiso 1 2 calc R U P . .


_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
Tb1 C8 2.566(9) . ?
Tb1 C8 2.566(9) 7_575 ?
Tb1 C9 2.540(9) . ?
Tb1 C9 2.540(9) 7_575 ?
Tb1 C6 2.537(9) 7_575 ?
Tb1 C6 2.537(9) . ?
Tb1 C7 2.563(11) 7_575 ?
Tb1 C7 2.563(11) . ?
Tb1 C5 2.722(10) 7_575 ?
Tb1 C5 2.722(10) . ?
Tb1 C4 2.828(12) . ?
Tb1 C1 2.664(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(16) . ?
C8 C7 1.357(17) . ?
C9 C9 1.41(3) 7_575 ?
C9 H9 0.9500 . ?
C6 C6 1.45(3) 7_575 ?
C6 H6 0.9500 . ?
C6 C7 1.396(18) . ?
C7 H7 0.9500 . ?
C5 C5 1.46(3) 7_575 ?
C5 H5 0.9500 . ?
C5 C4 1.461(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.321(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.329(19) . ?
C2 C1 1.373(16) . ?
C3 H3 0.9500 . ?
C1 H1 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
C8 Tb1 C8 81.7(5) . 7_575 ?
C8 Tb1 C5 102.3(3) . . ?
C8 Tb1 C5 124.2(4) 7_575 . ?
C8 Tb1 C5 124.2(4) . 7_575 ?
C8 Tb1 C5 102.3(3) 7_575 7_575 ?
C8 Tb1 C4 90.0(3) . . ?
C8 Tb1 C4 150.4(4) 7_575 . ?
C8 Tb1 C1 138.2(3) . . ?
C8 Tb1 C1 138.2(3) 7_575 . ?
C9 Tb1 C8 31.0(4) . . ?
C9 Tb1 C8 60.5(4) . 7_575 ?
C9 Tb1 C8 60.5(4) 7_575 . ?
C9 Tb1 C8 31.0(4) 7_575 7_575 ?
C9 Tb1 C9 32.3(6) . 7_575 ?
C9 Tb1 C7 59.2(4) 7_575 7_575 ?
C9 Tb1 C7 59.2(4) . . ?
C9 Tb1 C7 81.7(3) 7_575 . ?
C9 Tb1 C7 81.7(3) . 7_575 ?
C9 Tb1 C5 95.3(3) . . ?
C9 Tb1 C5 103.9(3) 7_575 . ?
C9 Tb1 C5 95.3(3) 7_575 7_575 ?
C9 Tb1 C5 103.9(3) . 7_575 ?
C9 Tb1 C4 121.9(4) 7_575 . ?
C9 Tb1 C4 99.1(4) . . ?
C9 Tb1 C1 159.9(4) . . ?
C9 Tb1 C1 159.9(4) 7_575 . ?
C6 Tb1 C8 59.8(4) . . ?
C6 Tb1 C8 82.6(3) 7_575 . ?
C6 Tb1 C8 59.8(4) 7_575 7_575 ?
C6 Tb1 C8 82.6(3) . 7_575 ?
C6 Tb1 C9 81.6(3) 7_575 7_575 ?
C6 Tb1 C9 90.8(3) . 7_575 ?
C6 Tb1 C9 81.6(3) . . ?
C6 Tb1 C9 90.8(3) 7_575 . ?
C6 Tb1 C6 33.2(7) . 7_575 ?
C6 Tb1 C7 31.8(4) . . ?
C6 Tb1 C7 61.9(5) . 7_575 ?
C6 Tb1 C7 31.8(4) 7_575 7_575 ?
C6 Tb1 C7 61.9(5) 7_575 . ?
C6 Tb1 C5 173.9(3) . 7_575 ?
C6 Tb1 C5 173.9(3) 7_575 . ?
C6 Tb1 C5 147.3(5) 7_575 7_575 ?
C6 Tb1 C5 147.3(5) . . ?
C6 Tb1 C4 117.6(4) . . ?
C6 Tb1 C4 147.4(5) 7_575 . ?
C6 Tb1 C1 105.5(5) 7_575 . ?
C6 Tb1 C1 105.5(5) . . ?
C7 Tb1 C8 90.4(3) . 7_575 ?
C7 Tb1 C8 90.4(3) 7_575 . ?
C7 Tb1 C8 30.7(4) 7_575 7_575 ?
C7 Tb1 C8 30.7(4) . . ?
C7 Tb1 C7 83.0(6) 7_575 . ?
C7 Tb1 C5 120.9(4) 7_575 7_575 ?
C7 Tb1 C5 150.3(4) 7_575 . ?
C7 Tb1 C5 120.9(4) . . ?
C7 Tb1 C5 150.3(4) . 7_575 ?
C7 Tb1 C4 96.9(4) . . ?
C7 Tb1 C4 178.9(4) 7_575 . ?
C7 Tb1 C1 118.2(4) . . ?
C7 Tb1 C1 118.2(4) 7_575 . ?
C5 Tb1 C5 31.0(6) . 7_575 ?
C5 Tb1 C4 59.5(5) 7_575 . ?
C5 Tb1 C4 30.5(4) . . ?
C1 Tb1 C5 68.5(5) . . ?
C1 Tb1 C5 68.5(5) . 7_575 ?
C1 Tb1 C4 60.9(4) . . ?
Tb1 C8 H8 136.7 . . ?
C9 C8 Tb1 73.4(6) . . ?
C9 C8 H8 112.3 . . ?
C7 C8 Tb1 74.5(6) . . ?
C7 C8 H8 112.3 . . ?
C7 C8 C9 135.4(11) . . ?
Tb1 C9 H9 134.0 . . ?
C8 C9 Tb1 75.6(5) . . ?
C8 C9 C9 135.4(6) . 7_575 ?
C8 C9 H9 112.3 . . ?
C9 C9 Tb1 73.8(3) 7_575 . ?
C9 C9 H9 112.3 7_575 . ?
Tb1 C6 H6 134.1 . . ?
C6 C6 Tb1 73.4(3) 7_575 . ?
C6 C6 H6 112.9 7_575 . ?
C7 C6 Tb1 75.1(6) . . ?
C7 C6 C6 134.2(7) . 7_575 ?
C7 C6 H6 112.9 . . ?
Tb1 C7 H7 136.3 . . ?
C8 C7 Tb1 74.8(6) . . ?
C8 C7 C6 135.0(11) . . ?
C8 C7 H7 112.5 . . ?
C6 C7 Tb1 73.1(6) . . ?
C6 C7 H7 112.5 . . ?
Tb1 C5 H5 135.0 . . ?
C5 C5 Tb1 74.5(3) 7_575 . ?
C5 C5 H5 109.0 7_575 . ?
C5 C5 C4 141.9(7) 7_575 . ?
C4 C5 Tb1 78.8(6) . . ?
C4 C5 H5 109.0 . . ?
Tb1 C4 H4 136.4 . . ?
C5 C4 Tb1 70.7(6) . . ?
C5 C4 H4 111.0 . . ?
C3 C4 Tb1 79.1(8) . . ?
C3 C4 C5 137.9(13) . . ?
C3 C4 H4 111.0 . . ?
Tb1 C2 H2 121.1 . . ?
C3 C2 Tb1 78.6(7) . . ?
C3 C2 H2 122.9 . . ?
C3 C2 C1 114.2(15) . . ?
C1 C2 Tb1 68.7(8) . . ?
C1 C2 H2 122.9 . . ?
Tb1 C3 H3 131.0 . . ?
C4 C3 Tb1 74.2(8) . . ?
C4 C3 C2 131.6(15) . . ?
C4 C3 H3 114.2 . . ?
C2 C3 Tb1 74.5(8) . . ?
C2 C3 H3 114.2 . . ?
Tb1 C1 H1 111.1 . . ?
C2 C1 Tb1 82.7(9) . . ?
C2 C1 Tb1 82.7(9) 7_575 . ?
C2 C1 C2 138(2) 7_575 . ?
C2 C1 H1 110.8 . . ?
C2 C1 H1 110.8 7_575 . ?

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
Tb1 C8 C9 C9 48.0(6) . . . 7_575 ?
Tb1 C8 C7 C6 -45.7(12) . . . . ?
Tb1 C6 C7 C8 46.2(12) . . . . ?
Tb1 C5 C4 C3 46.6(14) . . . . ?
Tb1 C4 C3 C2 51.6(13) . . . . ?
Tb1 C2 C3 C4 -51.5(13) . . . . ?
Tb1 C2 C1 C2 -70(2) . . . 7_575 ?
C9 C8 C7 Tb1 45.3(12) . . . . ?
C9 C8 C7 C6 0(2) . . . . ?
C6 C6 C7 Tb1 -48.0(6) 7_575 . . . ?
C6 C6 C7 C8 -1.7(17) 7_575 . . . ?
C7 C8 C9 Tb1 -45.6(12) . . . . ?
C7 C8 C9 C9 2.3(17) . . . 7_575 ?
C5 C5 C4 Tb1 -46.0(7) 7_575 . . . ?
C5 C5 C4 C3 1(2) 7_575 . . . ?
C5 C4 C3 Tb1 -44.3(14) . . . . ?
C5 C4 C3 C2 7(2) . . . . ?
C3 C2 C1 Tb1 -65.9(11) . . . . ?
C3 C2 C1 C2 -136(2) . . . 7_575 ?
C1 C2 C3 Tb1 60.2(11) . . . . ?
C1 C2 C3 C4 9(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_2-Ho-trans
_database_code_depnum_ccdc_archive 'CCDC 2370468'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Ho'
_chemical_formula_sum            'C17 H17 Ho'
_chemical_formula_weight         386.23
_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'
Ho Ho -0.2175 4.6783 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.7641(10)
_cell_length_b                   13.1227(12)
_cell_length_c                   8.6544(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1336.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1199
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      20.176
_cell_measurement_theta_min      2.922
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    5.900
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0994 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1726
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                917
_reflns_number_total             1376
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1376
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.870
_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/[σ²(Fo²)+(0.0158P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.16 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C5(H5), C7(H7), C6(H6), C9(H9), C2(H2), C3(H3), C1(H1)
;
_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
Ho1 Ho 0.62008(3) 0.750000 0.48668(5) 0.02160(16) Uani 1 2 d S T P B .
C8 C 0.4723(7) 0.6242(7) 0.3954(11) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.448372 0.557679 0.423962 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6900(8) 0.6092(8) 0.7112(10) 0.0585(19) Uani 1 1 d . U . . .
H4 H 0.660233 0.548046 0.753834 0.070 Uiso 1 1 calc R U . . .
C5 C 0.6442(7) 0.6971(7) 0.7845(9) 0.057(2) Uani 1 1 d . U . . .
H5 H 0.594402 0.674822 0.864049 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5579(8) 0.6212(7) 0.2865(11) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.578362 0.553644 0.258450 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6214(7) 0.6949(8) 0.2080(8) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.676292 0.666481 0.140094 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4131(6) 0.6973(7) 0.4729(8) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.359399 0.669513 0.543125 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8336(7) 0.6545(7) 0.5156(11) 0.0631(19) Uani 1 1 d . U . . .
H2 H 0.874886 0.632777 0.427201 0.076 Uiso 1 1 calc R U . A 1
C3 C 0.7645(7) 0.5906(8) 0.5972(11) 0.0626(19) Uani 1 1 d . U . . .
H3 H 0.770113 0.520897 0.568314 0.075 Uiso 1 1 calc R U . B .
C1 C 0.8390(9) 0.750000 0.5694(15) 0.063(2) Uani 1 2 d S TU P B 1
H1 H 0.849877 0.750000 0.678214 0.076 Uiso 1 2 calc R U P B 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
Ho1 C8 2.524(7) . ?
Ho1 C8 2.524(7) 7_575 ?
Ho1 C4 2.805(8) 7_575 ?
Ho1 C5 2.684(7) . ?
Ho1 C5 2.684(7) 7_575 ?
Ho1 C7 2.529(8) . ?
Ho1 C7 2.529(8) 7_575 ?
Ho1 C6 2.518(7) 7_575 ?
Ho1 C6 2.518(7) . ?
Ho1 C9 2.534(6) 7_575 ?
Ho1 C9 2.534(6) . ?
Ho1 C1 2.673(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(12) . ?
C8 C9 1.362(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(12) . ?
C4 C3 1.342(12) . ?
C5 C5 1.389(18) 7_575 ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.398(12) . ?
C6 C6 1.45(2) 7_575 ?
C6 H6 0.9500 . ?
C9 C9 1.382(17) 7_575 ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.365(12) . ?
C2 C1 1.339(10) . ?
C3 H3 0.9500 . ?
C1 H1 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
C8 Ho1 C8 81.7(4) . 7_575 ?
C8 Ho1 C4 89.3(3) 7_575 7_575 ?
C8 Ho1 C4 148.2(3) . 7_575 ?
C8 Ho1 C5 101.8(3) 7_575 7_575 ?
C8 Ho1 C5 101.8(3) . . ?
C8 Ho1 C5 122.8(3) 7_575 . ?
C8 Ho1 C5 122.8(3) . 7_575 ?
C8 Ho1 C7 31.7(3) . . ?
C8 Ho1 C7 91.4(3) 7_575 . ?
C8 Ho1 C7 31.7(3) 7_575 7_575 ?
C8 Ho1 C7 91.4(3) . 7_575 ?
C8 Ho1 C9 31.2(2) . . ?
C8 Ho1 C9 31.2(2) 7_575 7_575 ?
C8 Ho1 C9 60.1(3) 7_575 . ?
C8 Ho1 C9 60.1(3) . 7_575 ?
C8 Ho1 C1 138.4(2) . . ?
C8 Ho1 C1 138.4(2) 7_575 . ?
C5 Ho1 C4 58.3(3) . 7_575 ?
C5 Ho1 C4 29.9(2) 7_575 7_575 ?
C5 Ho1 C5 30.0(4) . 7_575 ?
C7 Ho1 C4 96.8(3) 7_575 7_575 ?
C7 Ho1 C4 179.3(3) . 7_575 ?
C7 Ho1 C5 121.0(3) . . ?
C7 Ho1 C5 121.0(3) 7_575 7_575 ?
C7 Ho1 C5 149.5(3) . 7_575 ?
C7 Ho1 C5 149.5(3) 7_575 . ?
C7 Ho1 C7 83.9(4) . 7_575 ?
C7 Ho1 C9 60.5(3) 7_575 7_575 ?
C7 Ho1 C9 82.6(3) . 7_575 ?
C7 Ho1 C9 82.6(3) 7_575 . ?
C7 Ho1 C9 60.5(3) . . ?
C7 Ho1 C1 117.5(3) . . ?
C7 Ho1 C1 117.5(3) 7_575 . ?
C6 Ho1 C8 83.8(3) 7_575 . ?
C6 Ho1 C8 83.8(3) . 7_575 ?
C6 Ho1 C8 61.1(3) 7_575 7_575 ?
C6 Ho1 C8 61.1(3) . . ?
C6 Ho1 C4 148.3(3) . 7_575 ?
C6 Ho1 C4 118.2(3) 7_575 7_575 ?
C6 Ho1 C5 173.4(2) . 7_575 ?
C6 Ho1 C5 147.6(3) . . ?
C6 Ho1 C5 173.4(2) 7_575 . ?
C6 Ho1 C5 147.6(3) 7_575 7_575 ?
C6 Ho1 C7 32.2(3) . . ?
C6 Ho1 C7 62.5(3) 7_575 . ?
C6 Ho1 C7 62.5(3) . 7_575 ?
C6 Ho1 C7 32.2(3) 7_575 7_575 ?
C6 Ho1 C6 33.4(5) . 7_575 ?
C6 Ho1 C9 83.2(3) 7_575 7_575 ?
C6 Ho1 C9 92.2(2) . 7_575 ?
C6 Ho1 C9 92.2(2) 7_575 . ?
C6 Ho1 C9 83.2(3) . . ?
C6 Ho1 C1 104.5(3) 7_575 . ?
C6 Ho1 C1 104.5(3) . . ?
C9 Ho1 C4 97.7(3) 7_575 7_575 ?
C9 Ho1 C4 119.6(3) . 7_575 ?
C9 Ho1 C5 102.6(2) 7_575 . ?
C9 Ho1 C5 94.4(2) 7_575 7_575 ?
C9 Ho1 C5 102.6(2) . 7_575 ?
C9 Ho1 C5 94.4(2) . . ?
C9 Ho1 C9 31.7(4) . 7_575 ?
C9 Ho1 C1 159.8(2) 7_575 . ?
C9 Ho1 C1 159.8(2) . . ?
C1 Ho1 C4 62.1(3) . 7_575 ?
C1 Ho1 C5 69.0(3) . 7_575 ?
C1 Ho1 C5 69.0(3) . . ?
Ho1 C8 H8 136.4 . . ?
C7 C8 Ho1 74.3(5) . . ?
C7 C8 H8 111.6 . . ?
C9 C8 Ho1 74.8(5) . . ?
C9 C8 H8 111.6 . . ?
C9 C8 C7 136.8(8) . . ?
Ho1 C4 H4 135.9 . . ?
C5 C4 Ho1 70.3(5) . . ?
C5 C4 H4 111.9 . . ?
C3 C4 Ho1 78.6(6) . . ?
C3 C4 H4 111.9 . . ?
C3 C4 C5 136.3(10) . . ?
Ho1 C5 H5 135.3 . . ?
C4 C5 Ho1 79.7(5) . . ?
C4 C5 H5 107.9 . . ?
C5 C5 Ho1 75.01(19) 7_575 . ?
C5 C5 C4 144.2(5) 7_575 . ?
C5 C5 H5 107.9 7_575 . ?
Ho1 C7 H7 136.5 . . ?
C8 C7 Ho1 74.0(5) . . ?
C8 C7 H7 112.7 . . ?
C8 C7 C6 134.6(9) . . ?
C6 C7 Ho1 73.5(5) . . ?
C6 C7 H7 112.7 . . ?
Ho1 C6 H6 135.2 . . ?
C7 C6 Ho1 74.4(5) . . ?
C7 C6 C6 133.8(5) . 7_575 ?
C7 C6 H6 113.1 . . ?
C6 C6 Ho1 73.3(2) 7_575 . ?
C6 C6 H6 113.1 7_575 . ?
Ho1 C9 H9 135.6 . . ?
C8 C9 Ho1 74.0(4) . . ?
C8 C9 C9 134.8(5) . 7_575 ?
C8 C9 H9 112.6 . . ?
C9 C9 Ho1 74.2(2) 7_575 . ?
C9 C9 H9 112.6 7_575 . ?
Ho1 C2 H2 121.1 . . ?
C3 C2 Ho1 77.8(5) . . ?
C3 C2 H2 122.5 . . ?
C1 C2 Ho1 69.9(6) . . ?
C1 C2 H2 122.5 . . ?
C1 C2 C3 115.1(11) . . ?
Ho1 C3 H3 131.1 . . ?
C4 C3 Ho1 74.0(6) . . ?
C4 C3 C2 131.1(11) . . ?
C4 C3 H3 114.5 . . ?
C2 C3 Ho1 74.4(5) . . ?
C2 C3 H3 114.5 . . ?
Ho1 C1 H1 113.3 . . ?
C2 C1 Ho1 82.0(6) . . ?
C2 C1 Ho1 82.0(6) 7_575 . ?
C2 C1 C2 138.9(14) 7_575 . ?
C2 C1 H1 110.5 7_575 . ?
C2 C1 H1 110.5 . . ?

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
Ho1 C8 C7 C6 -45.7(10) . . . . ?
Ho1 C8 C9 C9 46.8(5) . . . 7_575 ?
Ho1 C4 C5 C5 -45.5(6) . . . 7_575 ?
Ho1 C4 C3 C2 51.6(9) . . . . ?
Ho1 C7 C6 C6 -47.0(5) . . . 7_575 ?
Ho1 C2 C3 C4 -51.5(9) . . . . ?
Ho1 C2 C1 C2 -68.1(18) . . . 7_575 ?
C8 C7 C6 Ho1 45.9(10) . . . . ?
C8 C7 C6 C6 -1.2(14) . . . 7_575 ?
C5 C4 C3 Ho1 -44.9(10) . . . . ?
C5 C4 C3 C2 6.7(18) . . . . ?
C7 C8 C9 Ho1 -45.6(10) . . . . ?
C7 C8 C9 C9 1.1(14) . . . 7_575 ?
C9 C8 C7 Ho1 45.8(10) . . . . ?
C9 C8 C7 C6 0.0(18) . . . . ?
C3 C4 C5 Ho1 47.3(11) . . . . ?
C3 C4 C5 C5 1.8(16) . . . 7_575 ?
C3 C2 C1 Ho1 -65.2(7) . . . . ?
C3 C2 C1 C2 -133.2(17) . . . 7_575 ?
C1 C2 C3 Ho1 60.7(8) . . . . ?
C1 C2 C3 C4 9.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# ===END
####################################################################### 
# 
# 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_2-Nd-cis
_database_code_depnum_ccdc_archive 'CCDC 2370460'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3.204(C5.305 H5.305), Nd'
_chemical_formula_sum            'C17 H17 Nd'
_chemical_formula_weight         365.54
_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'
Nd Nd -0.1943 3.0179 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   12.0748(18)
_cell_length_b                   12.8129(19)
_cell_length_c                   8.8427(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1368.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.855
_cell_measurement_theta_min      2.855
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    3.773
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.8353.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.673
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1036
_reflns_number_total             1986
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.001
_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/[σ²(Fo²)+(0.0460P)²+0.8743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_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 0.004 and
sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C9B \\sim C10B: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6175(17) 0.750000 0.318(2) 0.028(3) Uani 0.59(2) 2 d DS TU P A 1
H1A H 0.558211 0.749999 0.388839 0.033 Uiso 0.59(2) 2 calc R U P A 1
C2A C 0.6455(10) 0.6474(9) 0.2850(13) 0.029(3) Uani 0.59(2) 1 d D U P A 1
H2A H 0.602528 0.600195 0.343461 0.035 Uiso 0.59(2) 1 calc R U P A 1
C3A C 0.7187(9) 0.5932(10) 0.1905(12) 0.031(3) Uani 0.59(2) 1 d D U P A 1
H3A H 0.713220 0.520292 0.208624 0.037 Uiso 0.59(2) 1 calc R U P A 1
C4A C 0.7970(9) 0.6127(10) 0.0780(13) 0.032(3) Uani 0.59(2) 1 d D U P A 1
H4A H 0.826691 0.548726 0.041820 0.039 Uiso 0.59(2) 1 calc R U P A 1
C5A C 0.8453(9) 0.6960(5) 0.0021(17) 0.035(3) Uani 0.59(2) 1 d D U P A 1
H5A H 0.893803 0.670731 -0.074145 0.042 Uiso 0.59(2) 1 calc R U P A 1
C1B C 0.852(2) 0.750000 -0.017(3) 0.030(4) Uani 0.41(2) 2 d DS TU P A 2
H1B H 0.901827 0.750000 -0.099856 0.036 Uiso 0.41(2) 2 calc R U P A 2
C2B C 0.8265(13) 0.6493(11) 0.0261(19) 0.031(4) Uani 0.41(2) 1 d D U P A 2
H2B H 0.869721 0.601150 -0.030309 0.037 Uiso 0.41(2) 1 calc R U P A 2
C3B C 0.7580(13) 0.5963(14) 0.1249(18) 0.033(4) Uani 0.41(2) 1 d D U P A 2
H3B H 0.767421 0.523129 0.113221 0.040 Uiso 0.41(2) 1 calc R U P A 2
C4B C 0.6802(14) 0.6166(14) 0.2354(17) 0.033(4) Uani 0.41(2) 1 d D U P A 2
H4B H 0.654402 0.552211 0.275301 0.040 Uiso 0.41(2) 1 calc R U P A 2
C5B C 0.6269(17) 0.6964(6) 0.308(2) 0.035(4) Uani 0.41(2) 1 d D U P A 2
H5B H 0.574783 0.670089 0.378751 0.042 Uiso 0.41(2) 1 calc R U P A 2
C6B C 0.3999(19) 0.750000 -0.015(3) 0.023(4) Uani 0.36(2) 2 d S TU P B 4
H6B H 0.345643 0.750000 0.062844 0.028 Uiso 0.36(2) 2 calc R U P B 4
C7B C 0.4276(17) 0.6464(16) -0.054(2) 0.023(4) Uani 0.36(2) 1 d . U P B 4
H7B H 0.385587 0.593936 -0.004589 0.027 Uiso 0.36(2) 1 calc R U P B 4
C8B C 0.5101(17) 0.6079(14) -0.159(2) 0.021(4) Uani 0.36(2) 1 d . U P B 4
H8B H 0.512992 0.533814 -0.158092 0.025 Uiso 0.36(2) 1 calc R U P B 4
C9B C 0.5852(16) 0.6478(16) -0.260(2) 0.020(4) Uani 0.36(2) 1 d . U P B 4
H9B H 0.623920 0.594696 -0.313132 0.024 Uiso 0.36(2) 1 calc R U P B 4
C10B C 0.619(2) 0.750000 -0.304(3) 0.018(4) Uani 0.36(2) 2 d S TU P B 4
H10B H 0.676175 0.750000 -0.377973 0.021 Uiso 0.36(2) 2 calc R U P B 4
C6A C 0.4046(9) 0.6936(10) -0.0311(12) 0.032(3) Uani 0.64(2) 1 d . U P B 3
H6A H 0.351994 0.664409 0.036695 0.039 Uiso 0.64(2) 1 calc R U P B 3
C7A C 0.4662(10) 0.6173(10) -0.1104(13) 0.030(2) Uani 0.64(2) 1 d . U P B 3
H7A H 0.442747 0.548473 -0.086532 0.036 Uiso 0.64(2) 1 calc R U P B 3
C8A C 0.5533(10) 0.6177(10) -0.2155(14) 0.030(2) Uani 0.64(2) 1 d . U P B 3
H8A H 0.575768 0.549038 -0.242168 0.036 Uiso 0.64(2) 1 calc R U P B 3
C9A C 0.6149(10) 0.6933(10) -0.2904(12) 0.030(3) Uani 0.64(2) 1 d . U P B 3
H9A H 0.669035 0.664499 -0.356209 0.036 Uiso 0.64(2) 1 calc R U P B 3
Nd1 Nd 0.61561(3) 0.750000 -0.00308(6) 0.02466(17) Uani 1 2 d S T P . .


_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
C1A H1A 0.9500 . ?
C1A C2A 1.389(11) 8_575 ?
C1A C2A 1.389(11) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.400(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.395(11) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.389(11) . ?
C5A C5A 1.385(14) 8_575 ?
C5A H5A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.379(13) 8_575 ?
C1B C2B 1.379(13) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.382(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.381(13) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.367(14) . ?
C5B C5B 1.373(15) 8_575 ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.41(2) 8_575 ?
C6B C7B 1.41(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.45(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.37(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.43(2) . ?
C10B H10B 0.9500 . ?
C6A C6A 1.45(3) 8_575 ?
C6A H6A 0.9500 . ?
C6A C7A 1.414(16) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.403(15) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.390(14) . ?
C9A C9A 1.45(2) 8_575 ?
C9A H9A 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
C2A C1A H1A 108.8 . . ?
C2A C1A H1A 108.8 8_575 . ?
C2A C1A C2A 142.4(19) 8_575 . ?
C1A C2A H2A 110.7 . . ?
C1A C2A C3A 138.5(14) . . ?
C3A C2A H2A 110.7 . . ?
C2A C3A H3A 110.1 . . ?
C4A C3A C2A 139.9(12) . . ?
C4A C3A H3A 110.1 . . ?
C3A C4A H4A 110.0 . . ?
C5A C4A C3A 140.1(12) . . ?
C5A C4A H4A 110.0 . . ?
C4A C5A H5A 109.9 . . ?
C5A C5A C4A 140.2(7) 8_575 . ?
C5A C5A H5A 109.9 8_575 . ?
C2B C1B H1B 110.7 . . ?
C2B C1B H1B 110.7 8_575 . ?
C2B C1B C2B 139(3) 8_575 . ?
C1B C2B H2B 109.9 . . ?
C1B C2B C3B 140.1(19) . . ?
C3B C2B H2B 109.9 . . ?
C2B C3B H3B 110.2 . . ?
C4B C3B C2B 139.7(17) . . ?
C4B C3B H3B 110.2 . . ?
C3B C4B H4B 108.8 . . ?
C5B C4B C3B 142.5(18) . . ?
C5B C4B H4B 108.8 . . ?
C4B C5B H5B 110.8 . . ?
C5B C5B H5B 110.8 8_575 . ?
C7B C6B H6B 110.0 8_575 . ?
C7B C6B H6B 110.0 . . ?
C6B C7B H7B 115.1 . . ?
C6B C7B C8B 130(2) . . ?
C8B C7B H7B 115.1 . . ?
C7B C8B H8B 110.9 . . ?
C9B C8B C7B 138.2(17) . . ?
C9B C8B H8B 110.9 . . ?
C8B C9B H9B 112.4 . . ?
C8B C9B C10B 135.3(19) . . ?
C10B C9B H9B 112.4 . . ?
C9B C10B C9B 133(2) 8_575 . ?
C9B C10B H10B 113.3 . . ?
C9B C10B H10B 113.3 8_575 . ?
C6A C6A H6A 113.1 8_575 . ?
C7A C6A H6A 113.1 . . ?
C6A C7A H7A 112.0 . . ?
C8A C7A C6A 136.1(11) . . ?
C8A C7A H7A 112.0 . . ?
C7A C8A H8A 112.0 . . ?
C9A C8A C7A 136.0(12) . . ?
C9A C8A H8A 112.0 . . ?
C8A C9A C9A 134.2(8) . 8_575 ?
C8A C9A H9A 112.9 . . ?
C9A C9A H9A 112.9 8_575 . ?

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 -3(3) . . . . ?
C2A C1A C2A C3A -3(4) 8_575 . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C3A C4A C5A C5A 4(2) . . . 8_575 ?
C1B C2B C3B C4B -2(4) . . . . ?
C2B C1B C2B C3B 6(6) 8_575 . . . ?
C2B C3B C4B C5B 1(4) . . . . ?
C3B C4B C5B C5B -2(4) . . . 8_575 ?
C6B C7B C8B C9B -4(4) . . . . ?
C7B C6B C7B C8B 4(5) 8_575 . . . ?
C7B C8B C9B C10B 3(4) . . . . ?
C8B C9B C10B C9B -1(5) . . . 8_575 ?
C6A C6A C7A C8A 2.7(16) 8_575 . . . ?
C6A C7A C8A C9A -2(2) . . . . ?
C7A C8A C9A C9A 0.3(17) . . . 8_575 ?

_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_2-Ce-cis
_database_code_depnum_ccdc_archive 'CCDC 2370456'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Ce'
_chemical_formula_sum            'C17 H17 Ce'
_chemical_formula_weight         361.42
_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'
Ce Ce -0.2486 2.6331 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
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'

_cell_length_a                   12.1258(14)
_cell_length_b                   12.7752(16)
_cell_length_c                   8.9190(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1381.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    5.0
_cell_measurement_theta_max      23.534
_cell_measurement_theta_min      2.835
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27170
_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         28.272
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      5.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1055
_reflns_number_total             1786
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      0.990
_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/[σ²(Fo²)+(0.0120P)²+4.0379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_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
 C6B-C7B \\sim C7B-C8B \\sim C8B-C9B \\sim C9B-C10B
 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
 C6A-C6A_$1 \\sim C6A-C7A \\sim C7A-C8A \\sim C8A-C9A \\sim C9A-C9A_$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 0.004 and
sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 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(C10B)=Sof(H10B)=Sof(C6B)=Sof(H6B)=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), C1B(H1B), C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C4A(H4A),
 C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10B(H10B), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B)
;
_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
Ce1 Ce -0.88427(2) -0.750000 0.00240(5) 0.02015(10) Uani 1 2 d S T P . .
C1A C -0.8812(12) -0.750000 -0.3217(15) 0.026(3) Uani 0.613(17) 2 d DS TU P A 1
H1A H -0.942118 -0.750000 -0.388708 0.031 Uiso 0.613(17) 2 calc R U P A 1
C1B C -0.6487(15) -0.750000 0.011(3) 0.027(3) Uani 0.387(17) 2 d DS TU P A 2
H1B H -0.601823 -0.750000 0.096544 0.033 Uiso 0.387(17) 2 calc R U P A 2
C2A C -0.8508(7) -0.6472(7) -0.2882(9) 0.024(2) Uani 0.613(17) 1 d D U P A 1
H2A H -0.891132 -0.599258 -0.348283 0.029 Uiso 0.613(17) 1 calc R U P A 1
C2B C -0.6723(10) -0.6476(9) -0.0317(15) 0.025(3) Uani 0.387(17) 1 d D U P A 2
H2B H -0.627139 -0.600187 0.022873 0.030 Uiso 0.387(17) 1 calc R U P A 2
C3A C -0.7790(7) -0.5937(7) -0.1930(9) 0.027(2) Uani 0.613(17) 1 d D U P A 1
H3A H -0.784638 -0.520614 -0.211016 0.032 Uiso 0.613(17) 1 calc R U P A 1
C3B C -0.7403(10) -0.5928(11) -0.1282(15) 0.027(3) Uani 0.387(17) 1 d D U P A 2
H3B H -0.732029 -0.519580 -0.113839 0.032 Uiso 0.387(17) 1 calc R U P A 2
C4A C -0.7020(7) -0.6117(8) -0.0808(10) 0.031(2) Uani 0.613(17) 1 d D U P A 1
H4A H -0.675012 -0.547123 -0.042863 0.037 Uiso 0.613(17) 1 calc R U P A 1
C4B C -0.8170(11) -0.6132(11) -0.2396(14) 0.028(3) Uani 0.387(17) 1 d D U P A 2
H4B H -0.843136 -0.549224 -0.280861 0.034 Uiso 0.387(17) 1 calc R U P A 2
C5A C -0.6519(6) -0.6950(5) -0.0065(12) 0.033(2) Uani 0.613(17) 1 d D U P A 1
H5A H -0.602238 -0.669518 0.067227 0.039 Uiso 0.613(17) 1 calc R U P A 1
C5B C -0.8673(12) -0.6960(6) -0.3094(17) 0.029(3) Uani 0.387(17) 1 d D U P A 2
H5B H -0.918865 -0.670957 -0.381019 0.034 Uiso 0.387(17) 1 calc R U P A 2
C6A C -1.0968(6) -0.6947(4) 0.0355(8) 0.027(2) Uani 0.651(17) 1 d D U P A 3
H6A H -1.150305 -0.665919 -0.030460 0.033 Uiso 0.651(17) 1 calc R U P A 3
C7A C -1.0357(6) -0.6179(6) 0.1110(9) 0.0263(19) Uani 0.651(17) 1 d D U P A 3
H7A H -1.057920 -0.549268 0.083503 0.032 Uiso 0.651(17) 1 calc R U P A 3
C8A C -0.9499(6) -0.6165(6) 0.2168(9) 0.0255(19) Uani 0.651(17) 1 d D U P A 3
H8A H -0.928563 -0.547735 0.245258 0.031 Uiso 0.651(17) 1 calc R U P A 3
C9A C -0.8891(7) -0.6948(4) 0.2895(9) 0.026(2) Uani 0.651(17) 1 d D U P A 3
H9A H -0.834647 -0.666656 0.354602 0.031 Uiso 0.651(17) 1 calc R U P A 3
C10B C -0.883(2) -0.750000 0.302(3) 0.023(4) Uani 0.349(17) 2 d DS TU P A 4
H10B H -0.824199 -0.750001 0.373053 0.028 Uiso 0.349(17) 2 calc R U P A 4
C6B C -1.1048(15) -0.750000 0.018(2) 0.022(3) Uani 0.349(17) 2 d DS TU P A 4
H6B H -1.160014 -0.750000 -0.057176 0.027 Uiso 0.349(17) 2 calc R U P A 4
C7B C -1.0746(12) -0.6477(10) 0.0598(16) 0.023(3) Uani 0.349(17) 1 d D U P A 4
H7B H -1.115903 -0.594927 0.009991 0.028 Uiso 0.349(17) 1 calc R U P A 4
C8B C -0.9959(11) -0.6080(11) 0.1595(15) 0.024(3) Uani 0.349(17) 1 d D U P A 4
H8B H -0.995932 -0.533684 0.159056 0.028 Uiso 0.349(17) 1 calc R U P A 4
C9B C -0.9168(11) -0.6471(10) 0.2602(16) 0.023(3) Uani 0.349(17) 1 d D U P A 4
H9B H -0.877718 -0.593577 0.311589 0.028 Uiso 0.349(17) 1 calc R U P A 4


_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
Ce1 C1A 2.891(13) . ?
Ce1 C1B 2.857(18) . ?
Ce1 C2A 2.933(8) 8_545 ?
Ce1 C2A 2.933(8) . ?
Ce1 C2B 2.901(13) 8_545 ?
Ce1 C2B 2.901(13) . ?
Ce1 C3A 2.942(8) 8_545 ?
Ce1 C3A 2.942(8) . ?
Ce1 C3B 2.904(13) 8_545 ?
Ce1 C3B 2.904(13) . ?
Ce1 C4A 2.925(8) . ?
Ce1 C4A 2.925(8) 8_545 ?
Ce1 C4B 2.895(13) 8_545 ?
Ce1 C4B 2.895(13) . ?
Ce1 C5A 2.905(8) . ?
Ce1 C5A 2.905(8) 8_545 ?
Ce1 C5B 2.872(15) 8_545 ?
Ce1 C5B 2.872(15) . ?
Ce1 C6A 2.689(7) 8_545 ?
Ce1 C6A 2.689(7) . ?
Ce1 C7A 2.675(8) . ?
Ce1 C7A 2.675(8) 8_545 ?
Ce1 C8A 2.684(8) 8_545 ?
Ce1 C8A 2.684(8) . ?
Ce1 C9A 2.657(8) . ?
Ce1 C9A 2.657(8) 8_545 ?
Ce1 C10B 2.67(2) . ?
Ce1 C6B 2.678(18) . ?
Ce1 C7B 2.701(15) . ?
Ce1 C7B 2.701(15) 8_545 ?
Ce1 C8B 2.662(14) 8_545 ?
Ce1 C8B 2.662(14) . ?
Ce1 C9B 2.678(15) . ?
Ce1 C9B 2.678(15) 8_545 ?
C1A H1A 0.9500 . ?
C1A C2A 1.397(9) . ?
C1A C2A 1.397(9) 8_545 ?
C1B H1B 0.9500 . ?
C1B C2B 1.393(11) . ?
C1B C2B 1.393(11) 8_545 ?
C2A H2A 0.9500 . ?
C2A C3A 1.395(9) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.382(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.388(9) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.386(12) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(9) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.371(12) . ?
C5A C5A 1.404(12) 8_545 ?
C5A H5A 0.9500 . ?
C5B C5B 1.379(14) 8_545 ?
C5B H5B 0.9500 . ?
C6A C6A 1.412(11) 8_545 ?
C6A H6A 0.9500 . ?
C6A C7A 1.402(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.404(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.401(8) . ?
C9A C9A 1.411(11) 8_545 ?
C9A H9A 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.427(12) . ?
C10B C9B 1.427(12) 8_545 ?
C6B H6B 0.9500 . ?
C6B C7B 1.406(12) . ?
C6B C7B 1.406(12) 8_545 ?
C7B H7B 0.9500 . ?
C7B C8B 1.400(12) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.406(12) . ?
C9B H9B 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
C1A Ce1 C2A 27.74(17) . . ?
C1A Ce1 C2A 27.74(17) . 8_545 ?
C1A Ce1 C2B 83.3(4) . 8_545 ?
C1A Ce1 C3A 53.3(2) . 8_545 ?
C1A Ce1 C3A 53.3(2) . . ?
C1A Ce1 C3B 65.9(3) . 8_545 ?
C1A Ce1 C4A 74.7(3) . 8_545 ?
C1A Ce1 C4A 74.7(3) . . ?
C1A Ce1 C4B 41.5(3) . 8_545 ?
C1A Ce1 C5A 87.7(4) . . ?
C1A Ce1 C5A 87.7(4) . 8_545 ?
C1B Ce1 C2B 28.0(2) . . ?
C1B Ce1 C3B 53.9(4) . . ?
C1B Ce1 C4B 74.9(5) . . ?
C1B Ce1 C5B 87.4(6) . . ?
C2A Ce1 C2A 53.2(3) . 8_545 ?
C2A Ce1 C3A 27.46(17) 8_545 8_545 ?
C2A Ce1 C3A 73.8(3) . 8_545 ?
C2A Ce1 C3A 27.46(17) . . ?
C2A Ce1 C3A 73.8(3) 8_545 . ?
C2B Ce1 C3B 74.8(4) 8_545 . ?
C2B Ce1 C3B 27.6(2) . . ?
C3A Ce1 C3A 85.5(3) . 8_545 ?
C3B Ce1 C3B 87.5(5) 8_545 . ?
C4A Ce1 C2A 53.2(2) . . ?
C4A Ce1 C2A 86.6(3) 8_545 . ?
C4A Ce1 C2A 86.6(3) . 8_545 ?
C4A Ce1 C2A 53.2(2) 8_545 8_545 ?
C4A Ce1 C3A 27.36(17) 8_545 8_545 ?
C4A Ce1 C3A 86.1(3) 8_545 . ?
C4A Ce1 C3A 27.36(17) . . ?
C4A Ce1 C3A 86.1(3) . 8_545 ?
C4A Ce1 C4A 74.3(4) 8_545 . ?
C4B Ce1 C2B 86.8(4) 8_545 . ?
C4B Ce1 C2B 53.1(3) . . ?
C4B Ce1 C3B 87.1(4) 8_545 . ?
C4B Ce1 C3B 27.7(2) . . ?
C4B Ce1 C4B 74.3(5) 8_545 . ?
C5A Ce1 C2A 74.5(3) 8_545 8_545 ?
C5A Ce1 C2A 74.5(3) . . ?
C5A Ce1 C2A 87.1(3) 8_545 . ?
C5A Ce1 C2A 87.1(3) . 8_545 ?
C5A Ce1 C3A 53.0(2) . . ?
C5A Ce1 C3A 74.1(3) 8_545 . ?
C5A Ce1 C3A 53.0(2) 8_545 8_545 ?
C5A Ce1 C3A 74.1(3) . 8_545 ?
C5A Ce1 C4A 53.6(3) 8_545 . ?
C5A Ce1 C4A 27.64(18) 8_545 8_545 ?
C5A Ce1 C4A 27.64(18) . . ?
C5A Ce1 C4A 53.6(3) . 8_545 ?
C5A Ce1 C5A 28.0(2) . 8_545 ?
C5B Ce1 C2B 86.7(4) 8_545 . ?
C5B Ce1 C2B 74.1(4) . . ?
C5B Ce1 C3B 74.6(4) 8_545 . ?
C5B Ce1 C3B 53.3(3) . . ?
C5B Ce1 C4B 53.3(3) 8_545 . ?
C5B Ce1 C4B 27.5(2) . . ?
C5B Ce1 C5B 27.8(3) 8_545 . ?
C6A Ce1 C6A 30.5(2) 8_545 . ?
C7A Ce1 C6A 30.31(18) . . ?
C7A Ce1 C6A 57.9(2) 8_545 . ?
C7A Ce1 C7A 78.2(3) 8_545 . ?
C7A Ce1 C8A 30.39(18) . . ?
C7A Ce1 C8A 86.5(2) 8_545 . ?
C7A Ce1 C9B 43.8(3) 8_545 8_545 ?
C7A Ce1 C9B 84.1(3) . 8_545 ?
C8A Ce1 C6A 58.0(2) . . ?
C8A Ce1 C6A 78.7(2) 8_545 . ?
C8A Ce1 C8A 78.9(3) 8_545 . ?
C9A Ce1 C6A 78.6(2) . . ?
C9A Ce1 C6A 86.7(2) 8_545 . ?
C9A Ce1 C7A 57.9(2) . . ?
C9A Ce1 C7A 78.7(2) 8_545 . ?
C9A Ce1 C8A 30.42(18) . . ?
C9A Ce1 C8A 58.3(2) 8_545 . ?
C9A Ce1 C9B 16.0(2) 8_545 8_545 ?
C9A Ce1 C9B 45.5(3) . 8_545 ?
C10B Ce1 C6B 87.4(7) . . ?
C10B Ce1 C7B 79.5(6) . . ?
C10B Ce1 C9B 31.0(3) . 8_545 ?
C10B Ce1 C9B 31.0(3) . . ?
C6B Ce1 C7B 30.3(2) . . ?
C8B Ce1 C10B 58.5(4) . . ?
C8B Ce1 C10B 58.5(4) 8_545 . ?
C8B Ce1 C6B 57.6(4) . . ?
C8B Ce1 C6B 57.6(4) 8_545 . ?
C8B Ce1 C7B 78.2(4) 8_545 . ?
C8B Ce1 C7B 30.3(3) . . ?
C8B Ce1 C8B 85.9(6) 8_545 . ?
C8B Ce1 C9B 78.9(4) 8_545 . ?
C8B Ce1 C9B 78.9(4) . 8_545 ?
C8B Ce1 C9B 30.5(3) . . ?
C8B Ce1 C9B 30.5(3) 8_545 8_545 ?
C9B Ce1 C6B 78.9(5) 8_545 . ?
C9B Ce1 C6B 78.9(5) . . ?
C9B Ce1 C7B 87.1(5) 8_545 . ?
C9B Ce1 C7B 58.3(4) . . ?
C9B Ce1 C9B 58.8(5) 8_545 . ?
Ce1 C1A H1A 128.3 . . ?
C2A C1A Ce1 77.8(6) . . ?
C2A C1A Ce1 77.8(6) 8_545 . ?
C2A C1A H1A 109.9 8_545 . ?
C2A C1A H1A 109.9 . . ?
C2A C1A C2A 140.2(14) . 8_545 ?
Ce1 C1B H1B 128.3 . . ?
C2B C1B Ce1 77.7(9) 8_545 . ?
C2B C1B Ce1 77.7(9) . . ?
C2B C1B H1B 110.0 8_545 . ?
C2B C1B H1B 110.0 . . ?
C2B C1B C2B 140(2) 8_545 . ?
Ce1 C2A H2A 135.7 . . ?
C1A C2A Ce1 74.4(6) . . ?
C1A C2A H2A 110.4 . . ?
C3A C2A Ce1 76.6(5) . . ?
C3A C2A C1A 139.1(10) . . ?
C3A C2A H2A 110.4 . . ?
Ce1 C2B H2B 138.1 . . ?
C1B C2B Ce1 74.3(9) . . ?
C1B C2B H2B 109.9 . . ?
C3B C2B Ce1 76.4(7) . . ?
C3B C2B C1B 140.2(15) . . ?
C3B C2B H2B 109.9 . . ?
Ce1 C3A H3A 137.4 . . ?
C2A C3A Ce1 75.9(5) . . ?
C2A C3A H3A 109.5 . . ?
C4A C3A Ce1 75.7(5) . . ?
C4A C3A C2A 141.0(9) . . ?
C4A C3A H3A 109.5 . . ?
Ce1 C3B H3B 133.7 . . ?
C2B C3B Ce1 76.1(7) . . ?
C2B C3B H3B 110.6 . . ?
C2B C3B C4B 138.8(13) . . ?
C4B C3B Ce1 75.8(7) . . ?
C4B C3B H3B 110.6 . . ?
Ce1 C4A H4A 134.0 . . ?
C3A C4A Ce1 77.0(5) . . ?
C3A C4A H4A 110.1 . . ?
C3A C4A C5A 139.7(9) . . ?
C5A C4A Ce1 75.3(5) . . ?
C5A C4A H4A 110.1 . . ?
Ce1 C4B H4B 135.6 . . ?
C3B C4B Ce1 76.5(7) . . ?
C3B C4B H4B 109.9 . . ?
C5B C4B Ce1 75.3(8) . . ?
C5B C4B C3B 140.2(13) . . ?
C5B C4B H4B 109.9 . . ?
Ce1 C5A H5A 132.8 . . ?
C4A C5A Ce1 77.0(4) . . ?
C4A C5A C5A 139.8(5) . 8_545 ?
C4A C5A H5A 110.1 . . ?
C5A C5A Ce1 76.01(12) 8_545 . ?
C5A C5A H5A 110.1 8_545 . ?
Ce1 C5B H5B 133.2 . . ?
C4B C5B Ce1 77.2(8) . . ?
C4B C5B H5B 109.7 . . ?
C5B C5B Ce1 76.11(15) 8_545 . ?
C5B C5B H5B 109.7 8_545 . ?
Ce1 C6A H6A 133.5 . . ?
C6A C6A Ce1 74.77(12) 8_545 . ?
C6A C6A H6A 112.8 8_545 . ?
C7A C6A Ce1 74.3(4) . . ?
C7A C6A H6A 112.8 . . ?
Ce1 C7A H7A 133.2 . . ?
C6A C7A Ce1 75.4(4) . . ?
C6A C7A H7A 111.8 . . ?
C6A C7A C8A 136.3(7) . . ?
C8A C7A Ce1 75.1(4) . . ?
C8A C7A H7A 111.8 . . ?
Ce1 C8A H8A 134.2 . . ?
C7A C8A Ce1 74.5(4) . . ?
C7A C8A H8A 113.2 . . ?
C9A C8A Ce1 73.7(4) . . ?
C9A C8A C7A 133.7(8) . . ?
C9A C8A H8A 113.2 . . ?
Ce1 C9A H9A 132.4 . . ?
C8A C9A Ce1 75.8(4) . . ?
C8A C9A H9A 112.2 . . ?
C9A C9A Ce1 74.60(12) 8_545 . ?
C9A C9A H9A 112.2 8_545 . ?
Ce1 C10B H10B 132.3 . . ?
C9B C10B Ce1 74.8(11) 8_545 . ?
C9B C10B Ce1 74.8(11) . . ?
C9B C10B H10B 113.0 . . ?
C9B C10B H10B 113.0 8_545 . ?
C9B C10B C9B 134(2) 8_545 . ?
Ce1 C6B H6B 131.7 . . ?
C7B C6B Ce1 75.8(10) . . ?
C7B C6B Ce1 75.8(10) 8_545 . ?
C7B C6B H6B 111.7 . . ?
C7B C6B H6B 111.7 8_545 . ?
C7B C6B C7B 137(2) 8_545 . ?
Ce1 C7B H7B 134.9 . . ?
C6B C7B Ce1 73.9(10) . . ?
C6B C7B H7B 113.6 . . ?
C8B C7B Ce1 73.3(8) . . ?
C8B C7B C6B 132.9(16) . . ?
C8B C7B H7B 113.6 . . ?
Ce1 C8B H8B 132.8 . . ?
C7B C8B Ce1 76.4(8) . . ?
C7B C8B H8B 111.0 . . ?
C7B C8B C9B 138.0(14) . . ?
C9B C8B Ce1 75.4(8) . . ?
C9B C8B H8B 111.0 . . ?
Ce1 C9B H9B 133.9 . . ?
C10B C9B Ce1 74.3(12) . . ?
C10B C9B H9B 113.1 . . ?
C8B C9B Ce1 74.1(8) . . ?
C8B C9B C10B 133.8(17) . . ?
C8B C9B H9B 113.1 . . ?

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
Ce1 C1A C2A C3A 46.4(12) . . . . ?
Ce1 C1B C2B C3B -44(2) . . . . ?
Ce1 C2A C3A C4A 44.3(11) . . . . ?
Ce1 C2B C3B C4B -48.2(16) . . . . ?
Ce1 C3A C4A C5A 47.6(11) . . . . ?
Ce1 C3B C4B C5B -46.0(18) . . . . ?
Ce1 C4A C5A C5A 48.9(6) . . . 8_545 ?
Ce1 C4B C5B C5B -48.4(10) . . . 8_545 ?
Ce1 C6A C7A C8A -48.9(9) . . . . ?
Ce1 C7A C8A C9A -48.1(8) . . . . ?
Ce1 C8A C9A C9A -49.6(4) . . . 8_545 ?
Ce1 C10B C9B C8B 48.4(19) . . . . ?
Ce1 C6B C7B C8B -47.5(18) . . . . ?
Ce1 C7B C8B C9B -49.0(17) . . . . ?
Ce1 C8B C9B C10B -48(2) . . . . ?
C1A C2A C3A Ce1 -45.8(12) . . . . ?
C1A C2A C3A C4A -2(2) . . . . ?
C1B C2B C3B Ce1 43(2) . . . . ?
C1B C2B C3B C4B -5(3) . . . . ?
C2A C1A C2A Ce1 -53.4(17) 8_545 . . . ?
C2A C1A C2A C3A -7(3) 8_545 . . . ?
C2A C3A C4A Ce1 -44.4(11) . . . . ?
C2A C3A C4A C5A 3.3(19) . . . . ?
C2B C1B C2B Ce1 53(3) 8_545 . . . ?
C2B C1B C2B C3B 9(5) 8_545 . . . ?
C2B C3B C4B Ce1 48.2(16) . . . . ?
C2B C3B C4B C5B 2(3) . . . . ?
C3A C4A C5A Ce1 -48.1(11) . . . . ?
C3A C4A C5A C5A 0.8(16) . . . 8_545 ?
C3B C4B C5B Ce1 46.4(18) . . . . ?
C3B C4B C5B C5B -2(3) . . . 8_545 ?
C6A C6A C7A Ce1 48.9(4) 8_545 . . . ?
C6A C6A C7A C8A 0.0(12) 8_545 . . . ?
C6A C7A C8A Ce1 49.0(9) . . . . ?
C6A C7A C8A C9A 0.9(15) . . . . ?
C7A C8A C9A Ce1 48.3(8) . . . . ?
C7A C8A C9A C9A -1.3(12) . . . 8_545 ?
C6B C7B C8B Ce1 47.7(19) . . . . ?
C6B C7B C8B C9B -1(3) . . . . ?
C7B C6B C7B Ce1 50(3) 8_545 . . . ?
C7B C6B C7B C8B 3(4) 8_545 . . . ?
C7B C8B C9B Ce1 49.3(17) . . . . ?
C7B C8B C9B C10B 1(3) . . . . ?
C9B C10B C9B Ce1 -50(3) 8_545 . . . ?
C9B C10B C9B C8B -2(4) 8_545 . . . ?

_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_2-Nd-trans
_database_code_depnum_ccdc_archive 'CCDC 2370461'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Nd'
_chemical_formula_sum            'C17 H17 Nd'
_chemical_formula_weight         365.54
_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'
Nd Nd -0.1943 3.0179 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   11.983(2)
_cell_length_b                   12.877(3)
_cell_length_c                   8.8927(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1372.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1028
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      18.337
_cell_measurement_theta_min      2.853
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.8046.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.146
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                855
_reflns_number_total             1435
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1435
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.990
_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/[σ²(Fo²)+(0.0372P)²+0.5586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4B-C5B \\sim C5B_$1-C5B \\sim C4B_$1-C5B_$1 \\sim C4B_$1-C3B_$1 \\sim
C3B_$1-C2B_$1 \\sim C2B_$1-
 C1B \\sim C2B-C1B \\sim C3B-C2B \\sim C4B-C3B
 with sigma of 0.02
 C1A-C2A_$1 \\sim C1A-C2A \\sim C3A-C2A \\sim C3A-C4A \\sim C4A-C5A \\sim
C5A-C5A_$1 \\sim C4A_$1-
 C5A_$1 \\sim C3A_$1-C4A_$1 \\sim C3A_$1-C2A_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C5B \\sim C2A \\sim C4B \\sim C3A \\sim C3B \\sim C4A \\sim C2B \\sim
C5A \\sim C1B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
4. Others
 Sof(C2B)=Sof(H2B)=Sof(C5B)=Sof(H5B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=1-
 FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C5A(H5A), C2A(H2A), C4A(H4A), C7(H7), C8(H8), C3A(H3A),
 C1A(H1A), C1B(H1B), C2B(H2B), C5B(H5B), C3B(H3B), C4B(H4B)
;
_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 0.62129(4) 0.750000 0.49078(5) 0.0276(2) Uani 1 2 d S T P . .
C6 C 0.6171(8) 0.6948(8) 0.2074(10) 0.069(4) Uani 1 1 d . . . . .
H6 H 0.671332 0.665664 0.141846 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4112(8) 0.6946(9) 0.4618(9) 0.066(4) Uani 1 1 d . . . . .
H9 H 0.357870 0.666508 0.529610 0.079 Uiso 1 1 calc R U . . .
C5A C 0.648(2) 0.6958(6) 0.795(2) 0.045(5) Uani 0.580(18) 1 d D U P A 1
H5A H 0.604354 0.672831 0.876805 0.054 Uiso 0.580(18) 1 calc R U P A 1
C2A C 0.8358(17) 0.6508(11) 0.525(2) 0.055(5) Uani 0.580(18) 1 d D U P A 1
H2A H 0.875434 0.631256 0.436773 0.065 Uiso 0.580(18) 1 calc R U P A 1
C4A C 0.6889(16) 0.6083(17) 0.719(2) 0.045(5) Uani 0.580(18) 1 d D U P A 1
H4A H 0.655137 0.546939 0.757062 0.054 Uiso 0.580(18) 1 calc R U P A 1
C7 C 0.5547(10) 0.6207(8) 0.2826(13) 0.062(3) Uani 1 1 d . . . . .
H7 H 0.576197 0.552354 0.254695 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4696(10) 0.6195(8) 0.3876(12) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.446675 0.551184 0.413847 0.074 Uiso 1 1 calc R U . . .
C3A C 0.7643(14) 0.5845(17) 0.604(2) 0.051(5) Uani 0.580(18) 1 d D U P A 1
H3A H 0.767495 0.513412 0.576086 0.062 Uiso 0.580(18) 1 calc R U P A 1
C1A C 0.8419(18) 0.750000 0.591(3) 0.052(5) Uani 0.580(18) 2 d DS TU P A 1
H1A H 0.851625 0.750000 0.697121 0.062 Uiso 0.580(18) 2 calc R U P A 1
C1B C 0.628(4) 0.750000 0.810(4) 0.046(8) Uani 0.420(18) 2 d DS TU P A 2
H1B H 0.568434 0.750000 0.880563 0.055 Uiso 0.420(18) 2 calc R U P A 2
C2B C 0.657(3) 0.6492(17) 0.776(3) 0.041(6) Uani 0.420(18) 1 d D U P A 2
H2B H 0.614751 0.602050 0.836120 0.049 Uiso 0.420(18) 1 calc R U P A 2
C5B C 0.853(3) 0.6968(7) 0.497(3) 0.062(6) Uani 0.420(18) 1 d D U P A 2
H5B H 0.903484 0.672035 0.422910 0.074 Uiso 0.420(18) 1 calc R U P A 2
C3B C 0.7274(19) 0.596(3) 0.682(3) 0.042(5) Uani 0.420(18) 1 d D U P A 2
H3B H 0.721465 0.523973 0.700710 0.051 Uiso 0.420(18) 1 calc R U P A 2
C4B C 0.804(2) 0.614(2) 0.570(3) 0.054(5) Uani 0.420(18) 1 d D U P A 2
H4B H 0.831261 0.549892 0.531089 0.065 Uiso 0.420(18) 1 calc R 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 C6 2.619(8) 7_575 ?
Nd1 C6 2.619(8) . ?
Nd1 C9 2.629(9) . ?
Nd1 C9 2.629(9) 7_575 ?
Nd1 C5A 2.81(2) . ?
Nd1 C5A 2.81(2) 7_575 ?
Nd1 C7 2.614(9) 7_575 ?
Nd1 C7 2.614(9) . ?
Nd1 C8 2.641(9) 7_575 ?
Nd1 C8 2.641(9) . ?
Nd1 C1A 2.79(2) . ?
Nd1 C1B 2.84(4) . ?
C6 C6 1.42(2) 7_575 ?
C6 H6 0.9500 . ?
C6 C7 1.384(14) . ?
C9 C9 1.43(2) 7_575 ?
C9 H9 0.9500 . ?
C9 C8 1.365(14) . ?
C5A C5A 1.396(16) 7_575 ?
C5A H5A 0.9500 . ?
C5A C4A 1.398(13) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.401(13) . ?
C2A C1A 1.408(14) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.398(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(15) . ?
C8 H8 0.9500 . ?
C3A H3A 0.9500 . ?
C1A H1A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.375(15) . ?
C1B C2B 1.375(15) 7_575 ?
C2B H2B 0.9500 . ?
C2B C3B 1.372(15) . ?
C5B C5B 1.369(18) 7_575 ?
C5B H5B 0.9500 . ?
C5B C4B 1.382(15) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.375(15) . ?
C4B H4B 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
C6 Nd1 C6 31.5(5) 7_575 . ?
C6 Nd1 C9 87.8(3) 7_575 . ?
C6 Nd1 C9 79.3(3) 7_575 7_575 ?
C6 Nd1 C9 79.3(3) . . ?
C6 Nd1 C9 87.8(3) . 7_575 ?
C6 Nd1 C5A 174.3(5) 7_575 . ?
C6 Nd1 C5A 174.3(5) . 7_575 ?
C6 Nd1 C5A 149.3(3) . . ?
C6 Nd1 C5A 149.3(3) 7_575 7_575 ?
C6 Nd1 C8 79.9(3) . 7_575 ?
C6 Nd1 C8 58.6(3) 7_575 7_575 ?
C6 Nd1 C8 79.9(3) 7_575 . ?
C6 Nd1 C8 58.6(3) . . ?
C6 Nd1 C1A 109.0(5) 7_575 . ?
C6 Nd1 C1A 109.0(5) . . ?
C6 Nd1 C1B 164.2(2) 7_575 . ?
C6 Nd1 C1B 164.2(2) . . ?
C9 Nd1 C9 31.5(5) 7_575 . ?
C9 Nd1 C5A 105.8(5) 7_575 . ?
C9 Nd1 C5A 97.9(5) . . ?
C9 Nd1 C5A 97.9(5) 7_575 7_575 ?
C9 Nd1 C5A 105.8(5) . 7_575 ?
C9 Nd1 C8 58.6(4) . 7_575 ?
C9 Nd1 C8 30.0(3) 7_575 7_575 ?
C9 Nd1 C8 58.6(4) 7_575 . ?
C9 Nd1 C8 30.0(3) . . ?
C9 Nd1 C1A 159.8(4) . . ?
C9 Nd1 C1A 159.8(4) 7_575 . ?
C9 Nd1 C1B 97.2(9) . . ?
C9 Nd1 C1B 97.2(9) 7_575 . ?
C5A Nd1 C5A 28.8(3) 7_575 . ?
C7 Nd1 C6 59.1(4) . 7_575 ?
C7 Nd1 C6 59.1(4) 7_575 . ?
C7 Nd1 C6 30.7(3) . . ?
C7 Nd1 C6 30.7(3) 7_575 7_575 ?
C7 Nd1 C9 79.1(3) 7_575 . ?
C7 Nd1 C9 57.7(4) 7_575 7_575 ?
C7 Nd1 C9 57.7(4) . . ?
C7 Nd1 C9 79.1(3) . 7_575 ?
C7 Nd1 C5A 123.9(4) . . ?
C7 Nd1 C5A 151.0(4) . 7_575 ?
C7 Nd1 C5A 151.0(4) 7_575 . ?
C7 Nd1 C5A 123.9(4) 7_575 7_575 ?
C7 Nd1 C7 79.1(5) . 7_575 ?
C7 Nd1 C8 30.5(3) . . ?
C7 Nd1 C8 87.1(3) 7_575 . ?
C7 Nd1 C8 30.5(3) 7_575 7_575 ?
C7 Nd1 C8 87.1(3) . 7_575 ?
C7 Nd1 C1A 121.0(4) 7_575 . ?
C7 Nd1 C1A 121.0(4) . . ?
C7 Nd1 C1B 135.8(5) . . ?
C7 Nd1 C1B 135.8(5) 7_575 . ?
C8 Nd1 C5A 104.8(4) . . ?
C8 Nd1 C5A 104.8(4) 7_575 7_575 ?
C8 Nd1 C5A 124.9(5) 7_575 . ?
C8 Nd1 C5A 124.9(5) . 7_575 ?
C8 Nd1 C8 79.1(5) 7_575 . ?
C8 Nd1 C1A 139.8(3) 7_575 . ?
C8 Nd1 C1A 139.8(3) . . ?
C8 Nd1 C1B 111.5(7) . . ?
C8 Nd1 C1B 111.5(7) 7_575 . ?
C1A Nd1 C5A 65.3(7) . . ?
C1A Nd1 C5A 65.3(7) . 7_575 ?
Nd1 C6 H6 133.2 . . ?
C6 C6 Nd1 74.2(2) 7_575 . ?
C6 C6 H6 113.2 7_575 . ?
C7 C6 Nd1 74.5(5) . . ?
C7 C6 C6 133.6(6) . 7_575 ?
C7 C6 H6 113.2 . . ?
Nd1 C9 H9 133.3 . . ?
C9 C9 Nd1 74.3(3) 7_575 . ?
C9 C9 H9 112.4 7_575 . ?
C8 C9 Nd1 75.5(6) . . ?
C8 C9 C9 135.2(6) . 7_575 ?
C8 C9 H9 112.4 . . ?
Nd1 C5A H5A 138.9 . . ?
C5A C5A Nd1 75.61(17) 7_575 . ?
C5A C5A H5A 108.1 7_575 . ?
C5A C5A C4A 143.7(13) 7_575 . ?
C4A C5A Nd1 77.2(12) . . ?
C4A C5A H5A 108.1 . . ?
Nd1 C2A H2A 118.5 . . ?
C3A C2A Nd1 77.2(11) . . ?
C3A C2A H2A 124.0 . . ?
C3A C2A C1A 111.9(16) . . ?
C1A C2A Nd1 71.9(12) . . ?
C1A C2A H2A 124.0 . . ?
Nd1 C4A H4A 131.7 . . ?
C5A C4A Nd1 74.2(12) . . ?
C5A C4A H4A 110.6 . . ?
C3A C4A Nd1 78.7(11) . . ?
C3A C4A C5A 139(2) . . ?
C3A C4A H4A 110.6 . . ?
Nd1 C7 H7 133.8 . . ?
C6 C7 Nd1 74.9(6) . . ?
C6 C7 H7 111.4 . . ?
C8 C7 Nd1 75.8(6) . . ?
C8 C7 C6 137.1(10) . . ?
C8 C7 H7 111.4 . . ?
Nd1 C8 H8 134.6 . . ?
C9 C8 Nd1 74.5(6) . . ?
C9 C8 C7 134.1(10) . . ?
C9 C8 H8 112.9 . . ?
C7 C8 Nd1 73.7(6) . . ?
C7 C8 H8 112.9 . . ?
Nd1 C3A H3A 129.6 . . ?
C2A C3A Nd1 74.9(11) . . ?
C2A C3A H3A 115.5 . . ?
C4A C3A Nd1 73.3(11) . . ?
C4A C3A C2A 129.1(19) . . ?
C4A C3A H3A 115.5 . . ?
Nd1 C1A H1A 115.7 . . ?
C2A C1A Nd1 79.5(12) . . ?
C2A C1A Nd1 79.5(12) 7_575 . ?
C2A C1A C2A 130(2) . 7_575 ?
C2A C1A H1A 114.9 . . ?
C2A C1A H1A 114.9 7_575 . ?
Nd1 C1B H1B 129.6 . . ?
C2B C1B Nd1 78(2) . . ?
C2B C1B Nd1 78(2) 7_575 . ?
C2B C1B H1B 109.3 7_575 . ?
C2B C1B H1B 109.3 . . ?
C2B C1B C2B 141(5) 7_575 . ?
Nd1 C2B H2B 134.7 . . ?
C1B C2B Nd1 74(2) . . ?
C1B C2B H2B 110.5 . . ?
C3B C2B Nd1 77.1(18) . . ?
C3B C2B C1B 139(4) . . ?
C3B C2B H2B 110.5 . . ?
Nd1 C5B H5B 133.0 . . ?
C5B C5B Nd1 76.2(2) 7_575 . ?
C5B C5B H5B 109.6 7_575 . ?
C5B C5B C4B 140.7(16) 7_575 . ?
C4B C5B Nd1 77.3(18) . . ?
C4B C5B H5B 109.6 . . ?
Nd1 C3B H3B 137.5 . . ?
C2B C3B Nd1 75.5(17) . . ?
C2B C3B H3B 109.6 . . ?
C2B C3B C4B 141(3) . . ?
C4B C3B Nd1 75.9(18) . . ?
C4B C3B H3B 109.6 . . ?
Nd1 C4B H4B 134.1 . . ?
C5B C4B Nd1 74.9(18) . . ?
C5B C4B H4B 110.7 . . ?
C3B C4B Nd1 76.7(18) . . ?
C3B C4B C5B 139(3) . . ?
C3B C4B H4B 110.7 . . ?

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 C6 C7 C8 48.3(12) . . . . ?
Nd1 C9 C8 C7 -47.6(11) . . . . ?
Nd1 C5A C4A C3A 51(3) . . . . ?
Nd1 C2A C3A C4A -52.9(19) . . . . ?
Nd1 C2A C1A C2A -66(3) . . . 7_575 ?
Nd1 C4A C3A C2A 53.6(19) . . . . ?
Nd1 C7 C8 C9 47.8(11) . . . . ?
Nd1 C1B C2B C3B 48(4) . . . . ?
Nd1 C2B C3B C4B 44(4) . . . . ?
Nd1 C5B C4B C3B -48(4) . . . . ?
Nd1 C3B C4B C5B 48(4) . . . . ?
C6 C6 C7 Nd1 -49.2(6) 7_575 . . . ?
C6 C6 C7 C8 -0.9(17) 7_575 . . . ?
C6 C7 C8 Nd1 -48.1(12) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C9 C9 C8 Nd1 48.8(6) 7_575 . . . ?
C9 C9 C8 C7 1.2(16) 7_575 . . . ?
C5A C5A C4A Nd1 -42.3(16) 7_575 . . . ?
C5A C5A C4A C3A 8(4) 7_575 . . . ?
C5A C4A C3A Nd1 -49(2) . . . . ?
C5A C4A C3A C2A 4(4) . . . . ?
C3A C2A C1A Nd1 -67.4(15) . . . . ?
C3A C2A C1A C2A -134(2) . . . 7_575 ?
C1A C2A C3A Nd1 64.2(15) . . . . ?
C1A C2A C3A C4A 11(3) . . . . ?
C1B C2B C3B Nd1 -47(4) . . . . ?
C1B C2B C3B C4B -3(7) . . . . ?
C2B C1B C2B Nd1 -52(6) 7_575 . . . ?
C2B C1B C2B C3B -4(10) 7_575 . . . ?
C2B C3B C4B Nd1 -44(4) . . . . ?
C2B C3B C4B C5B 3(7) . . . . ?
C5B C5B C4B Nd1 49(2) 7_575 . . . ?
C5B C5B C4B C3B 0(6) 7_575 . . . ?

_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_2-Gd-cis
_database_code_depnum_ccdc_archive 'CCDC 2370464'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;EPFL
France
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Gd'
_chemical_formula_sum            'C17 H17 Gd'
_chemical_formula_weight         378.55
_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'
Gd Gd -0.1653 3.9035 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.9615(15)
_cell_length_b                   12.9116(19)
_cell_length_c                   8.7283(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1348.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    549
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      19.289
_cell_measurement_theta_min      2.889
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.898
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.7956.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                886
_reflns_number_total             1618
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      0.964
_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/[σ²(Fo²)+(0.0349P)²+0.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          ?
_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
 C6B-C7B \\sim C7B-C8B \\sim C8B-C9B \\sim C9B-C10B
 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
 C6A-C6A_$1 \\sim C6A-C7A \\sim C7A-C8A \\sim C8A-C9A \\sim C9A-C9A_$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 0.004 and
sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 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(C10B)=Sof(H10B)=Sof(C6B)=Sof(H6B)=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), C1B(H1B), C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C4A(H4A),
 C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10B(H10B), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B)
;
_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
Gd1 Gd -0.88433(4) -0.750000 0.00608(7) 0.0256(2) Uani 1 2 d S T P . .
C1A C -0.881(3) -0.750000 -0.311(3) 0.035(4) Uani 0.62(4) 2 d DS TU P A 1
H1A H -0.936539 -0.750001 -0.389448 0.042 Uiso 0.62(4) 2 calc R U P A 1
C1B C -0.654(3) -0.750000 0.019(5) 0.031(6) Uani 0.38(4) 2 d DS TU P A 2
H1B H -0.605342 -0.749999 0.105657 0.037 Uiso 0.38(4) 2 calc R U P A 2
C2A C -0.8571(14) -0.6481(13) -0.2768(19) 0.035(4) Uani 0.62(4) 1 d D U P A 1
H2A H -0.904744 -0.601948 -0.330931 0.042 Uiso 0.62(4) 1 calc R U P A 1
C2B C -0.674(2) -0.6464(15) -0.017(3) 0.031(6) Uani 0.38(4) 1 d D U P A 2
H2B H -0.629889 -0.600550 0.043877 0.037 Uiso 0.38(4) 1 calc R U P A 2
C3A C -0.7832(12) -0.5955(16) -0.1859(18) 0.037(4) Uani 0.62(4) 1 d D U P A 1
H3A H -0.786960 -0.523534 -0.207919 0.044 Uiso 0.62(4) 1 calc R U P A 1
C3B C -0.742(2) -0.594(2) -0.119(3) 0.033(6) Uani 0.38(4) 1 d D U P A 2
H3B H -0.732974 -0.521173 -0.110251 0.040 Uiso 0.38(4) 1 calc R U P A 2
C4A C -0.7059(13) -0.6127(15) -0.0742(18) 0.040(4) Uani 0.62(4) 1 d D U P A 1
H4A H -0.678844 -0.549837 -0.031663 0.048 Uiso 0.62(4) 1 calc R U P A 1
C4B C -0.819(2) -0.619(2) -0.231(3) 0.034(6) Uani 0.38(4) 1 d D U P A 2
H4B H -0.845251 -0.555389 -0.271814 0.041 Uiso 0.38(4) 1 calc R U P A 2
C5A C -0.6575(14) -0.6969(6) -0.008(2) 0.043(4) Uani 0.62(4) 1 d D U P A 1
H5A H -0.604212 -0.673607 0.065006 0.051 Uiso 0.62(4) 1 calc R U P A 1
C5B C -0.874(3) -0.6964(8) -0.309(4) 0.035(6) Uani 0.38(4) 1 d D U P A 2
H5B H -0.925543 -0.669126 -0.381372 0.042 Uiso 0.38(4) 1 calc R U P A 2
C6A C -1.0934(12) -0.6950(6) 0.0289(17) 0.026(4) Uani 0.58(3) 1 d D U P A 3
H6A H -1.147286 -0.667254 -0.039706 0.031 Uiso 0.58(3) 1 calc R U P A 3
C7A C -1.0321(12) -0.6155(14) 0.1067(16) 0.026(4) Uani 0.58(3) 1 d D U P A 3
H7A H -1.055456 -0.547543 0.079736 0.031 Uiso 0.58(3) 1 calc R U P A 3
C8A C -0.9438(12) -0.6166(14) 0.2159(16) 0.026(4) Uani 0.58(3) 1 d D U P A 3
H8A H -0.921008 -0.548943 0.245209 0.031 Uiso 0.58(3) 1 calc R U P A 3
C9A C -0.8822(15) -0.6948(6) 0.2908(17) 0.026(4) Uani 0.58(3) 1 d D U P A 3
H9A H -0.827132 -0.667038 0.357729 0.031 Uiso 0.58(3) 1 calc R U P A 3
C10B C -0.877(3) -0.750000 0.307(4) 0.024(5) Uani 0.42(3) 2 d DS TU P A 4
H10B H -0.816266 -0.749999 0.377251 0.029 Uiso 0.42(3) 2 calc R U P A 4
C6B C -1.102(2) -0.750000 0.008(4) 0.022(5) Uani 0.42(3) 2 d DS TU P A 4
H6B H -1.155758 -0.750000 -0.072091 0.026 Uiso 0.42(3) 2 calc R U P A 4
C7B C -1.0717(18) -0.6475(15) 0.052(2) 0.022(5) Uani 0.42(3) 1 d D U P A 4
H7B H -1.114353 -0.595214 0.002197 0.027 Uiso 0.42(3) 1 calc R U P A 4
C8B C -0.9909(16) -0.6083(18) 0.155(2) 0.024(5) Uani 0.42(3) 1 d D U P A 4
H8B H -0.986752 -0.534845 0.150379 0.028 Uiso 0.42(3) 1 calc R U P A 4
C9B C -0.9148(19) -0.6496(16) 0.262(2) 0.024(5) Uani 0.42(3) 1 d D U P A 4
H9B H -0.879562 -0.596601 0.319983 0.029 Uiso 0.42(3) 1 calc R U P A 4


_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
Gd1 C1A 2.77(3) . ?
Gd1 C1B 2.76(4) . ?
Gd1 C2A 2.817(18) 7_545 ?
Gd1 C2A 2.817(18) . ?
Gd1 C2B 2.86(3) 7_545 ?
Gd1 C2B 2.86(3) . ?
Gd1 C3A 2.873(19) . ?
Gd1 C3A 2.873(19) 7_545 ?
Gd1 C3B 2.86(3) 7_545 ?
Gd1 C3B 2.86(3) . ?
Gd1 C4A 2.861(19) . ?
Gd1 C4A 2.861(19) 7_545 ?
Gd1 C4B 2.78(3) . ?
Gd1 C4B 2.78(3) 7_545 ?
Gd1 C5A 2.801(17) 7_545 ?
Gd1 C5A 2.801(17) . ?
Gd1 C5B 2.84(3) . ?
Gd1 C5B 2.84(3) 7_545 ?
Gd1 C6A 2.607(15) 7_545 ?
Gd1 C6A 2.607(15) . ?
Gd1 C7A 2.630(17) 7_545 ?
Gd1 C7A 2.630(17) . ?
Gd1 C8A 2.613(17) 7_545 ?
Gd1 C8A 2.613(17) . ?
Gd1 C9A 2.586(15) . ?
Gd1 C9A 2.586(15) 7_545 ?
Gd1 C10B 2.62(3) . ?
Gd1 C6B 2.60(3) . ?
Gd1 C7B 2.63(2) . ?
Gd1 C7B 2.63(2) 7_545 ?
Gd1 C8B 2.58(2) . ?
Gd1 C8B 2.58(2) 7_545 ?
Gd1 C9B 2.61(2) 7_545 ?
Gd1 C9B 2.61(2) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.380(14) 7_545 ?
C1A C2A 1.380(14) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.394(17) 7_545 ?
C1B C2B 1.394(17) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.369(14) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.387(18) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.361(14) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.381(18) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.361(14) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(18) . ?
C5A C5A 1.370(16) 7_545 ?
C5A H5A 0.9500 . ?
C5B C5B 1.384(19) 7_545 ?
C5B H5B 0.9500 . ?
C6A C6A 1.422(16) 7_545 ?
C6A H6A 0.9500 . ?
C6A C7A 1.432(14) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.423(13) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.411(13) . ?
C9A C9A 1.426(16) 7_545 ?
C9A H9A 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C9B 1.428(17) 7_545 ?
C10B C9B 1.428(17) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.424(16) . ?
C6B C7B 1.425(16) 7_545 ?
C7B H7B 0.9500 . ?
C7B C8B 1.413(16) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.412(16) . ?
C9B H9B 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
C1A Gd1 C2A 28.6(3) . 7_545 ?
C1A Gd1 C2A 28.6(3) . . ?
C1A Gd1 C2B 85.4(8) . 7_545 ?
C1A Gd1 C3A 53.9(4) . 7_545 ?
C1A Gd1 C3A 53.9(4) . . ?
C1A Gd1 C3B 67.0(6) . 7_545 ?
C1A Gd1 C4A 75.3(6) . 7_545 ?
C1A Gd1 C4A 75.3(6) . . ?
C1A Gd1 C4B 41.7(5) . 7_545 ?
C1A Gd1 C5A 86.8(8) . 7_545 ?
C1A Gd1 C5A 86.8(8) . . ?
C1A Gd1 C5B 14.2(2) . 7_545 ?
C1B Gd1 C2B 28.6(3) . . ?
C1B Gd1 C3B 54.5(6) . . ?
C1B Gd1 C4B 75.5(10) . . ?
C1B Gd1 C5B 89.8(12) . . ?
C2A Gd1 C2A 55.7(6) . 7_545 ?
C2A Gd1 C2B 93.2(6) . 7_545 ?
C2A Gd1 C2B 67.6(5) 7_545 7_545 ?
C2A Gd1 C3A 76.4(5) 7_545 . ?
C2A Gd1 C3A 76.4(5) . 7_545 ?
C2A Gd1 C3A 27.8(3) 7_545 7_545 ?
C2A Gd1 C3A 27.8(3) . . ?
C2A Gd1 C3B 42.8(4) 7_545 7_545 ?
C2A Gd1 C3B 85.7(6) . 7_545 ?
C2A Gd1 C4A 89.3(6) . 7_545 ?
C2A Gd1 C4A 53.8(4) . . ?
C2A Gd1 C4A 53.8(4) 7_545 7_545 ?
C2A Gd1 C4A 89.3(6) 7_545 . ?
C2A Gd1 C5B 14.5(3) 7_545 7_545 ?
C2A Gd1 C5B 42.2(3) . 7_545 ?
C3A Gd1 C3A 88.0(7) . 7_545 ?
C3B Gd1 C2B 28.1(3) . . ?
C3B Gd1 C2B 77.1(7) 7_545 . ?
C3B Gd1 C3B 89.6(12) 7_545 . ?
C4A Gd1 C3A 88.4(6) . 7_545 ?
C4A Gd1 C3A 88.4(6) 7_545 . ?
C4A Gd1 C3A 27.5(3) . . ?
C4A Gd1 C3A 27.5(3) 7_545 7_545 ?
C4A Gd1 C4A 76.5(7) 7_545 . ?
C4B Gd1 C2B 54.3(6) . . ?
C4B Gd1 C2B 89.1(9) 7_545 . ?
C4B Gd1 C3B 88.6(9) 7_545 . ?
C4B Gd1 C3B 28.3(3) . . ?
C4B Gd1 C4B 74.8(11) 7_545 . ?
C4B Gd1 C5B 28.3(3) . . ?
C4B Gd1 C5B 54.3(6) 7_545 . ?
C5A Gd1 C2A 74.7(5) . . ?
C5A Gd1 C2A 74.7(5) 7_545 7_545 ?
C5A Gd1 C2A 87.9(6) . 7_545 ?
C5A Gd1 C2A 87.9(6) 7_545 . ?
C5A Gd1 C2B 13.8(3) 7_545 7_545 ?
C5A Gd1 C2B 42.1(4) . 7_545 ?
C5A Gd1 C3A 52.9(4) 7_545 7_545 ?
C5A Gd1 C3A 52.9(4) . . ?
C5A Gd1 C3A 74.7(5) . 7_545 ?
C5A Gd1 C3A 74.7(5) 7_545 . ?
C5A Gd1 C3B 65.0(6) . 7_545 ?
C5A Gd1 C3B 39.9(5) 7_545 7_545 ?
C5A Gd1 C4A 27.8(3) . . ?
C5A Gd1 C4A 54.4(4) 7_545 . ?
C5A Gd1 C4A 54.4(4) . 7_545 ?
C5A Gd1 C4A 27.8(3) 7_545 7_545 ?
C5A Gd1 C5A 28.3(3) . 7_545 ?
C5A Gd1 C5B 88.6(8) . 7_545 ?
C5A Gd1 C5B 81.7(7) 7_545 7_545 ?
C5B Gd1 C2B 90.5(10) 7_545 . ?
C5B Gd1 C2B 77.3(9) . . ?
C5B Gd1 C3B 55.3(6) . . ?
C5B Gd1 C3B 77.0(8) 7_545 . ?
C5B Gd1 C5B 28.2(4) 7_545 . ?
C6A Gd1 C6A 31.6(3) 7_545 . ?
C6A Gd1 C7A 31.7(3) . . ?
C6A Gd1 C7A 60.6(4) 7_545 . ?
C6A Gd1 C8A 60.4(4) . . ?
C6A Gd1 C8A 82.3(5) 7_545 . ?
C6A Gd1 C9B 86.3(6) . 7_545 ?
C6A Gd1 C9B 70.4(5) 7_545 7_545 ?
C7A Gd1 C7A 82.7(7) 7_545 . ?
C8A Gd1 C7A 31.5(3) . . ?
C8A Gd1 C7A 91.0(6) 7_545 . ?
C8A Gd1 C8A 82.5(7) 7_545 . ?
C9A Gd1 C6A 90.7(6) 7_545 . ?
C9A Gd1 C6A 82.0(5) . . ?
C9A Gd1 C7A 60.2(4) . . ?
C9A Gd1 C7A 82.4(5) 7_545 . ?
C9A Gd1 C8A 31.5(3) . . ?
C9A Gd1 C8A 60.7(4) 7_545 . ?
C9A Gd1 C9B 16.5(4) 7_545 7_545 ?
C9A Gd1 C9B 46.8(4) . 7_545 ?
C10B Gd1 C7B 83.0(9) . . ?
C6B Gd1 C10B 91.7(12) . . ?
C6B Gd1 C7B 31.6(3) . . ?
C6B Gd1 C9B 81.7(9) . . ?
C6B Gd1 C9B 81.7(9) . 7_545 ?
C7B Gd1 C7B 60.4(7) 7_545 . ?
C8B Gd1 C10B 61.0(6) . . ?
C8B Gd1 C10B 61.0(6) 7_545 . ?
C8B Gd1 C6B 60.2(6) . . ?
C8B Gd1 C6B 60.2(6) 7_545 . ?
C8B Gd1 C7B 82.0(7) 7_545 . ?
C8B Gd1 C7B 31.4(3) . . ?
C8B Gd1 C8B 90.4(10) 7_545 . ?
C8B Gd1 C9B 31.6(3) 7_545 7_545 ?
C8B Gd1 C9B 81.6(7) . 7_545 ?
C8B Gd1 C9B 81.6(7) 7_545 . ?
C8B Gd1 C9B 31.6(3) . . ?
C9B Gd1 C10B 31.7(4) . . ?
C9B Gd1 C10B 31.7(4) 7_545 . ?
C9B Gd1 C7B 60.1(5) . . ?
C9B Gd1 C7B 90.1(8) 7_545 . ?
C9B Gd1 C9B 59.6(8) 7_545 . ?
Gd1 C1A H1A 135.3 . . ?
C2A C1A Gd1 77.6(13) 7_545 . ?
C2A C1A Gd1 77.6(13) . . ?
C2A C1A H1A 107.6 . . ?
C2A C1A H1A 107.6 7_545 . ?
C2A C1A C2A 145(3) 7_545 . ?
Gd1 C1B H1B 129.8 . . ?
C2B C1B Gd1 79.6(19) 7_545 . ?
C2B C1B Gd1 79.6(19) . . ?
C2B C1B H1B 106.4 7_545 . ?
C2B C1B H1B 106.4 . . ?
Gd1 C2A H2A 131.3 . . ?
C1A C2A Gd1 73.8(13) . . ?
C1A C2A H2A 111.4 . . ?
C3A C2A Gd1 78.4(10) . . ?
C3A C2A C1A 137(2) . . ?
C3A C2A H2A 111.4 . . ?
Gd1 C2B H2B 137.5 . . ?
C1B C2B Gd1 71.8(19) . . ?
C1B C2B H2B 112.3 . . ?
C3B C2B Gd1 75.8(15) . . ?
C3B C2B C1B 135(3) . . ?
C3B C2B H2B 112.3 . . ?
Gd1 C3A H3A 141.0 . . ?
C2A C3A Gd1 73.8(9) . . ?
C2A C3A H3A 109.7 . . ?
C4A C3A Gd1 75.8(10) . . ?
C4A C3A C2A 140.6(18) . . ?
C4A C3A H3A 109.7 . . ?
Gd1 C3B H3B 137.1 . . ?
C2B C3B Gd1 76.1(15) . . ?
C2B C3B H3B 111.4 . . ?
C4B C3B Gd1 72.9(16) . . ?
C4B C3B C2B 137(3) . . ?
C4B C3B H3B 111.4 . . ?
Gd1 C4A H4A 133.5 . . ?
C3A C4A Gd1 76.7(10) . . ?
C3A C4A H4A 111.8 . . ?
C5A C4A Gd1 73.6(10) . . ?
C5A C4A C3A 136.4(19) . . ?
C5A C4A H4A 111.8 . . ?
Gd1 C4B H4B 135.3 . . ?
C3B C4B Gd1 78.8(16) . . ?
C3B C4B H4B 106.5 . . ?
C5B C4B Gd1 78.0(17) . . ?
C5B C4B C3B 147(3) . . ?
C5B C4B H4B 106.5 . . ?
Gd1 C5A H5A 134.3 . . ?
C4A C5A Gd1 78.6(10) . . ?
C4A C5A C5A 143.0(11) . 7_545 ?
C4A C5A H5A 108.5 . . ?
C5A C5A Gd1 75.84(17) 7_545 . ?
C5A C5A H5A 108.5 7_545 . ?
Gd1 C5B H5B 135.0 . . ?
C4B C5B Gd1 73.7(17) . . ?
C4B C5B H5B 111.8 . . ?
C5B C5B Gd1 75.9(2) 7_545 . ?
C5B C5B H5B 111.8 7_545 . ?
Gd1 C6A H6A 134.9 . . ?
C6A C6A Gd1 74.18(18) 7_545 . ?
C6A C6A H6A 112.1 7_545 . ?
C6A C6A C7A 135.8(8) 7_545 . ?
C7A C6A Gd1 75.0(8) . . ?
C7A C6A H6A 112.1 . . ?
Gd1 C7A H7A 136.4 . . ?
C6A C7A Gd1 73.3(8) . . ?
C6A C7A H7A 113.2 . . ?
C8A C7A Gd1 73.6(9) . . ?
C8A C7A C6A 133.6(15) . . ?
C8A C7A H7A 113.2 . . ?
Gd1 C8A H8A 135.8 . . ?
C7A C8A Gd1 74.9(9) . . ?
C7A C8A H8A 112.6 . . ?
C9A C8A Gd1 73.2(9) . . ?
C9A C8A C7A 134.9(16) . . ?
C9A C8A H8A 112.6 . . ?
Gd1 C9A H9A 134.6 . . ?
C8A C9A Gd1 75.3(9) . . ?
C8A C9A H9A 112.2 . . ?
C9A C9A Gd1 73.99(18) 7_545 . ?
C9A C9A H9A 112.2 7_545 . ?
Gd1 C10B H10B 132.5 . . ?
C9B C10B Gd1 73.5(16) 7_545 . ?
C9B C10B Gd1 73.5(16) . . ?
C9B C10B H10B 114.8 7_545 . ?
C9B C10B H10B 114.8 . . ?
C9B C10B C9B 130(3) 7_545 . ?
Gd1 C6B H6B 132.7 . . ?
C7B C6B Gd1 75.5(14) . . ?
C7B C6B Gd1 75.5(14) 7_545 . ?
C7B C6B H6B 111.7 7_545 . ?
C7B C6B H6B 111.7 . . ?
Gd1 C7B H7B 138.2 . . ?
C6B C7B Gd1 72.9(15) . . ?
C6B C7B H7B 113.7 . . ?
C8B C7B Gd1 72.2(12) . . ?
C8B C7B C6B 133(2) . . ?
C8B C7B H7B 113.7 . . ?
Gd1 C8B H8B 131.5 . . ?
C7B C8B Gd1 76.4(13) . . ?
C7B C8B H8B 111.7 . . ?
C9B C8B Gd1 75.3(12) . . ?
C9B C8B C7B 137(2) . . ?
C9B C8B H8B 111.7 . . ?
Gd1 C9B H9B 138.8 . . ?
C10B C9B Gd1 74.8(17) . . ?
C10B C9B H9B 111.5 . . ?
C8B C9B Gd1 73.1(12) . . ?
C8B C9B C10B 137(3) . . ?
C8B C9B H9B 111.5 . . ?

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
Gd1 C1A C2A C3A 51(2) . . . . ?
Gd1 C1B C2B C3B -45(3) . . . . ?
Gd1 C2A C3A C4A 41(2) . . . . ?
Gd1 C2B C3B C4B -45(3) . . . . ?
Gd1 C3A C4A C5A 48(2) . . . . ?
Gd1 C3B C4B C5B -46(5) . . . . ?
Gd1 C4A C5A C5A 46.9(13) . . . 7_545 ?
Gd1 C4B C5B C5B -47.4(19) . . . 7_545 ?
Gd1 C6A C7A C8A -46.0(16) . . . . ?
Gd1 C7A C8A C9A -46.2(17) . . . . ?
Gd1 C8A C9A C9A -47.4(9) . . . 7_545 ?
Gd1 C10B C9B C8B 43(3) . . . . ?
Gd1 C6B C7B C8B -44(3) . . . . ?
Gd1 C7B C8B C9B -50(2) . . . . ?
Gd1 C8B C9B C10B -43(3) . . . . ?
C1A C2A C3A Gd1 -50(2) . . . . ?
C1A C2A C3A C4A -9(4) . . . . ?
C1B C2B C3B Gd1 44(3) . . . . ?
C1B C2B C3B C4B 0(6) . . . . ?
C2A C1A C2A Gd1 -46(4) 7_545 . . . ?
C2A C1A C2A C3A 5(6) 7_545 . . . ?
C2A C3A C4A Gd1 -40(2) . . . . ?
C2A C3A C4A C5A 8(4) . . . . ?
C2B C1B C2B Gd1 51(6) 7_545 . . . ?
C2B C1B C2B C3B 6(9) 7_545 . . . ?
C2B C3B C4B Gd1 45(3) . . . . ?
C2B C3B C4B C5B 0(7) . . . . ?
C3A C4A C5A Gd1 -49(2) . . . . ?
C3A C4A C5A C5A -2(3) . . . 7_545 ?
C3B C4B C5B Gd1 46(5) . . . . ?
C3B C4B C5B C5B -1(6) . . . 7_545 ?
C6A C6A C7A Gd1 47.2(9) 7_545 . . . ?
C6A C6A C7A C8A 1(2) 7_545 . . . ?
C6A C7A C8A Gd1 45.9(16) . . . . ?
C6A C7A C8A C9A 0(3) . . . . ?
C7A C8A C9A Gd1 46.8(17) . . . . ?
C7A C8A C9A C9A -1(3) . . . 7_545 ?
C6B C7B C8B Gd1 44(3) . . . . ?
C6B C7B C8B C9B -6(4) . . . . ?
C7B C6B C7B Gd1 49(4) 7_545 . . . ?
C7B C6B C7B C8B 5(6) 7_545 . . . ?
C7B C8B C9B Gd1 51(2) . . . . ?
C7B C8B C9B C10B 7(5) . . . . ?
C9B C10B C9B Gd1 -50(3) 7_545 . . . ?
C9B C10B C9B C8B -7(6) 7_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
