# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ann48
_database_code_depnum_ccdc_archive 'CCDC 1911890'
loop_
_audit_author_name
_audit_author_address
'Peter Jones'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H57 La'
_chemical_formula_weight         664.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5001(6)
_cell_length_b                   18.0623(18)
_cell_length_c                   19.7718(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.105(6)
_cell_angle_gamma                90
_cell_volume                     3366.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5970
_cell_measurement_theta_min      2.4220
_cell_measurement_theta_max      25.7120

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.293
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            144004
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.1899
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13782
_reflns_number_gt                11494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Coordinates of H atoms at the five "coordinated" carbon atoms of
 each ligand (Cx01, Cx03, Cx05; x = 1 - 6) were refined freely, but
 with distance restraints (SADI) for each type of hydrogen. The data
 were not considered good enough to refine any other hydrogen atoms
 freely (for the four-membered ring, this might otherwise provide
 more reliable dimensions). Other hydrogens were therefore included
 using idealised methyl groups or a riding model.

 The U values are uniformly low, even for a low T structure. For this
 reason, the anisotropic U values of carbon atoms were restrained to
 be approximately isotropic (ISOR $C 0.0025).

 The compound is a pure enantiomer; the absolute configuration was
 established unambiguously by the Flack/Parsons parameter.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13782
_refine_ls_number_parameters     811
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.76418(5) 0.20552(3) 0.67765(2) 0.01418(12) Uani 1 1 d . . . . .
C101 C 0.4870(10) 0.1710(6) 0.7076(5) 0.022(2) Uani 1 1 d D U . . .
H10X H 0.489(8) 0.220(2) 0.723(4) 0.027 Uiso 1 1 d D U . . .
H10Y H 0.471(8) 0.134(4) 0.740(3) 0.027 Uiso 1 1 d D U . . .
C102 C 0.4847(9) 0.1482(5) 0.6415(4) 0.017(2) Uani 1 1 d . U . . .
C103 C 0.5230(8) 0.1890(5) 0.5864(4) 0.018(2) Uani 1 1 d D U . . .
H103 H 0.529(8) 0.157(4) 0.550(3) 0.021 Uiso 1 1 d D U . . .
C104 C 0.5383(8) 0.2669(6) 0.5783(4) 0.0185(19) Uani 1 1 d . U . . .
C105 C 0.5358(9) 0.3225(5) 0.6250(5) 0.020(2) Uani 1 1 d D U . . .
H105 H 0.504(8) 0.314(5) 0.667(3) 0.025 Uiso 1 1 d D U . . .
C106 C 0.5428(9) 0.4031(5) 0.6042(4) 0.022(2) Uani 1 1 d . U . . .
H10A H 0.453986 0.428477 0.612151 0.027 Uiso 1 1 calc R U . . .
H10B H 0.622677 0.427726 0.632366 0.027 Uiso 1 1 calc R U . . .
C107 C 0.5630(8) 0.4091(5) 0.5296(4) 0.020(2) Uani 1 1 d . U . . .
H107 H 0.572629 0.460555 0.512147 0.024 Uiso 1 1 calc R U . . .
C108 C 0.6811(9) 0.3553(5) 0.5160(5) 0.023(2) Uani 1 1 d . U . . .
H10C H 0.755146 0.348061 0.555339 0.027 Uiso 1 1 calc R U . . .
H10D H 0.723422 0.365589 0.473702 0.027 Uiso 1 1 calc R U . . .
C109 C 0.5650(8) 0.2948(5) 0.5086(4) 0.017(2) Uani 1 1 d . U . . .
H109 H 0.575964 0.255647 0.473849 0.020 Uiso 1 1 calc R U . . .
C110 C 0.4579(9) 0.3586(5) 0.4847(4) 0.021(2) Uani 1 1 d . U . . .
C111 C 0.3058(8) 0.3538(5) 0.5005(5) 0.023(2) Uani 1 1 d . U . . .
H11A H 0.260254 0.402329 0.493404 0.035 Uiso 1 1 calc R U . . .
H11B H 0.305158 0.338612 0.548080 0.035 Uiso 1 1 calc R U . . .
H11C H 0.253864 0.317337 0.470362 0.035 Uiso 1 1 calc R U . . .
C112 C 0.4564(10) 0.3740(6) 0.4090(4) 0.026(2) Uani 1 1 d . U . . .
H11D H 0.405375 0.420247 0.397251 0.038 Uiso 1 1 calc R U . . .
H11E H 0.408784 0.333147 0.382709 0.038 Uiso 1 1 calc R U . . .
H11F H 0.554059 0.378340 0.398338 0.038 Uiso 1 1 calc R U . . .
C113 C 0.4526(10) 0.0672(5) 0.6278(5) 0.030(3) Uani 1 1 d . U . . .
H11G H 0.483326 0.038318 0.668891 0.045 Uiso 1 1 calc R U . . .
H11H H 0.503292 0.050094 0.590423 0.045 Uiso 1 1 calc R U . . .
H11I H 0.350313 0.060721 0.615047 0.045 Uiso 1 1 calc R U . . .
C201 C 0.7870(9) 0.2120(7) 0.8216(4) 0.024(2) Uani 1 1 d D U . . .
H20X H 0.749(8) 0.177(4) 0.850(3) 0.029 Uiso 1 1 d D U . . .
H20Y H 0.877(5) 0.195(5) 0.815(4) 0.029 Uiso 1 1 d D U . . .
C202 C 0.7382(9) 0.2806(5) 0.8028(4) 0.020(2) Uani 1 1 d . U . . .
C203 C 0.7909(9) 0.3292(5) 0.7569(4) 0.015(2) Uani 1 1 d D U . . .
H203 H 0.745(8) 0.374(3) 0.752(4) 0.018 Uiso 1 1 d D U . . .
C204 C 0.9283(9) 0.3309(5) 0.7330(4) 0.014(2) Uani 1 1 d . U . . .
C205 C 1.0367(9) 0.2831(5) 0.7452(4) 0.019(2) Uani 1 1 d D U . . .
H205 H 1.045(8) 0.242(3) 0.774(3) 0.023 Uiso 1 1 d D U . . .
C206 C 1.1810(9) 0.3010(5) 0.7239(5) 0.020(2) Uani 1 1 d . U . . .
H20A H 1.251797 0.305310 0.764898 0.024 Uiso 1 1 calc R U . . .
H20B H 1.211122 0.260424 0.695283 0.024 Uiso 1 1 calc R U . . .
C207 C 1.1751(9) 0.3729(5) 0.6843(4) 0.017(2) Uani 1 1 d . U . . .
H207 H 1.265566 0.387719 0.667042 0.021 Uiso 1 1 calc R U . . .
C208 C 1.0431(9) 0.3701(5) 0.6298(4) 0.023(2) Uani 1 1 d . U . . .
H20C H 1.017953 0.319886 0.612211 0.028 Uiso 1 1 calc R U . . .
H20D H 1.044637 0.406294 0.592303 0.028 Uiso 1 1 calc R U . . .
C209 C 0.9587(9) 0.3961(5) 0.6882(4) 0.015(2) Uani 1 1 d . U . . .
H209 H 0.876522 0.429634 0.674182 0.018 Uiso 1 1 calc R U . . .
C210 C 1.0992(9) 0.4354(5) 0.7201(4) 0.018(2) Uani 1 1 d . U . . .
C211 C 1.1250(9) 0.4421(5) 0.7971(4) 0.024(2) Uani 1 1 d . U . . .
H21A H 1.220475 0.461767 0.810665 0.036 Uiso 1 1 calc R U . . .
H21B H 1.116466 0.393245 0.817660 0.036 Uiso 1 1 calc R U . . .
H21C H 1.054705 0.475762 0.812676 0.036 Uiso 1 1 calc R U . . .
C212 C 1.1145(10) 0.5117(6) 0.6895(5) 0.032(3) Uani 1 1 d . U . . .
H21D H 1.042030 0.544851 0.703864 0.048 Uiso 1 1 calc R U . . .
H21E H 1.102473 0.508021 0.639716 0.048 Uiso 1 1 calc R U . . .
H21F H 1.208917 0.531524 0.705325 0.048 Uiso 1 1 calc R U . . .
C213 C 0.5982(9) 0.3045(6) 0.8273(5) 0.033(3) Uani 1 1 d . U . . .
H21G H 0.548626 0.260824 0.841845 0.050 Uiso 1 1 calc R U . . .
H21H H 0.538644 0.329141 0.789933 0.050 Uiso 1 1 calc R U . . .
H21I H 0.617830 0.338792 0.865689 0.050 Uiso 1 1 calc R U . . .
C301 C 0.8124(9) 0.0565(5) 0.7138(5) 0.019(2) Uani 1 1 d D U . . .
H30X H 0.756(7) 0.046(5) 0.672(2) 0.023 Uiso 1 1 d D U . . .
H30Y H 0.778(8) 0.032(4) 0.751(3) 0.023 Uiso 1 1 d D U . . .
C302 C 0.9493(9) 0.0836(5) 0.7146(4) 0.019(2) Uani 1 1 d . U . . .
C303 C 1.0027(9) 0.1219(5) 0.6615(4) 0.016(2) Uani 1 1 d D U . . .
H303 H 1.095(5) 0.138(4) 0.671(4) 0.019 Uiso 1 1 d D U . . .
C304 C 0.9515(8) 0.1276(5) 0.5907(4) 0.014(2) Uani 1 1 d . U . . .
C305 C 0.8276(9) 0.1031(5) 0.5567(4) 0.019(2) Uani 1 1 d D U . . .
H305 H 0.773(7) 0.066(4) 0.574(4) 0.023 Uiso 1 1 d D U . . .
C306 C 0.7989(8) 0.1082(5) 0.4800(4) 0.018(2) Uani 1 1 d . U . . .
H30A H 0.710431 0.136545 0.466971 0.022 Uiso 1 1 calc R U . . .
H30B H 0.785716 0.057905 0.460391 0.022 Uiso 1 1 calc R U . . .
C307 C 0.9212(8) 0.1462(5) 0.4514(4) 0.0154(19) Uani 1 1 d . U . . .
H307 H 0.909654 0.153079 0.400786 0.019 Uiso 1 1 calc R U . . .
C308 C 0.9590(8) 0.2169(5) 0.4944(4) 0.020(2) Uani 1 1 d . U . . .
H30C H 1.015059 0.253813 0.472141 0.024 Uiso 1 1 calc R U . . .
H30D H 0.877111 0.240274 0.512555 0.024 Uiso 1 1 calc R U . . .
C309 C 1.0489(9) 0.1657(5) 0.5459(4) 0.020(2) Uani 1 1 d . U . . .
H309 H 1.137906 0.187648 0.570053 0.024 Uiso 1 1 calc R U . . .
C310 C 1.0671(9) 0.1146(5) 0.4835(4) 0.016(2) Uani 1 1 d . U . . .
C311 C 1.0829(9) 0.0317(5) 0.4963(5) 0.023(2) Uani 1 1 d . U . . .
H31A H 1.093153 0.006388 0.453291 0.035 Uiso 1 1 calc R U . . .
H31B H 0.998677 0.012889 0.514660 0.035 Uiso 1 1 calc R U . . .
H31C H 1.167204 0.022413 0.529039 0.035 Uiso 1 1 calc R U . . .
C312 C 1.1899(9) 0.1391(6) 0.4460(5) 0.026(2) Uani 1 1 d . U . . .
H31D H 1.279788 0.124253 0.472153 0.040 Uiso 1 1 calc R U . . .
H31E H 1.187755 0.193064 0.440717 0.040 Uiso 1 1 calc R U . . .
H31F H 1.181012 0.115750 0.400914 0.040 Uiso 1 1 calc R U . . .
C313 C 1.0469(9) 0.0779(6) 0.7812(4) 0.025(2) Uani 1 1 d . U . . .
H31G H 0.990012 0.074074 0.819136 0.038 Uiso 1 1 calc R U . . .
H31H H 1.107119 0.122015 0.787167 0.038 Uiso 1 1 calc R U . . .
H31I H 1.106707 0.033734 0.780274 0.038 Uiso 1 1 calc R U . . .
La2 La 0.10970(5) 0.25863(3) 0.07500(2) 0.01583(13) Uani 1 1 d . . . . .
C401 C 0.1105(10) 0.3013(6) -0.0607(5) 0.026(2) Uani 1 1 d D U . . .
H40X H 0.062(7) 0.272(4) -0.096(3) 0.031 Uiso 1 1 d D U . . .
H40Y H 0.088(9) 0.349(3) -0.045(4) 0.031 Uiso 1 1 d D U . . .
C402 C 0.2494(9) 0.2806(5) -0.0419(4) 0.023(2) Uani 1 1 d . U . . .
C403 C 0.3413(9) 0.3088(5) 0.0146(4) 0.019(2) Uani 1 1 d D U . . .
H403 H 0.430(5) 0.287(4) 0.024(4) 0.022 Uiso 1 1 d D U . . .
C404 C 0.3261(9) 0.3727(5) 0.0557(4) 0.015(2) Uani 1 1 d . U . . .
C405 C 0.2127(9) 0.4180(5) 0.0580(4) 0.019(2) Uani 1 1 d D U . . .
H405 H 0.134(6) 0.413(5) 0.024(3) 0.023 Uiso 1 1 d D U . . .
C406 C 0.2227(9) 0.4864(5) 0.1007(4) 0.022(2) Uani 1 1 d . U . . .
H40A H 0.149097 0.484898 0.132051 0.026 Uiso 1 1 calc R U . . .
H40B H 0.204432 0.530244 0.070918 0.026 Uiso 1 1 calc R U . . .
C407 C 0.3680(9) 0.4936(5) 0.1420(4) 0.022(2) Uani 1 1 d . U . . .
H407 H 0.381929 0.537474 0.172973 0.026 Uiso 1 1 calc R U . . .
C408 C 0.4059(10) 0.4171(5) 0.1752(5) 0.025(2) Uani 1 1 d . U . . .
H40C H 0.323294 0.388846 0.187318 0.030 Uiso 1 1 calc R U . . .
H40D H 0.483388 0.418601 0.213622 0.030 Uiso 1 1 calc R U . . .
C409 C 0.4544(9) 0.3950(5) 0.1057(4) 0.018(2) Uani 1 1 d . U . . .
H409 H 0.537960 0.361065 0.108142 0.021 Uiso 1 1 calc R U . . .
C410 C 0.4867(9) 0.4793(5) 0.0960(4) 0.020(2) Uani 1 1 d . U . . .
C411 C 0.6311(9) 0.5032(6) 0.1321(5) 0.030(2) Uani 1 1 d . U . . .
H41A H 0.634519 0.557279 0.135502 0.045 Uiso 1 1 calc R U . . .
H41B H 0.706080 0.485879 0.106101 0.045 Uiso 1 1 calc R U . . .
H41C H 0.645375 0.481643 0.177982 0.045 Uiso 1 1 calc R U . . .
C412 C 0.4696(9) 0.5132(6) 0.0244(4) 0.026(2) Uani 1 1 d . U . . .
H41D H 0.463585 0.567226 0.027858 0.038 Uiso 1 1 calc R U . . .
H41E H 0.382760 0.494210 -0.001785 0.038 Uiso 1 1 calc R U . . .
H41F H 0.551530 0.499924 0.001258 0.038 Uiso 1 1 calc R U . . .
C413 C 0.3084(9) 0.2187(6) -0.0817(4) 0.033(3) Uani 1 1 d . U . . .
H41G H 0.233404 0.182482 -0.095351 0.050 Uiso 1 1 calc R U . . .
H41H H 0.386506 0.194395 -0.053025 0.050 Uiso 1 1 calc R U . . .
H41I H 0.343347 0.239138 -0.122352 0.050 Uiso 1 1 calc R U . . .
C501 C -0.1841(9) 0.2635(7) 0.0271(4) 0.024(2) Uani 1 1 d D U . . .
H50X H -0.222(7) 0.258(5) -0.0190(18) 0.029 Uiso 1 1 d D U . . .
H50Y H -0.201(8) 0.223(3) 0.055(3) 0.029 Uiso 1 1 d D U . . .
C502 C -0.1557(10) 0.3341(6) 0.0446(5) 0.021(2) Uani 1 1 d . U . . .
C503 C -0.0902(9) 0.3598(5) 0.1085(5) 0.019(2) Uani 1 1 d D U . . .
H503 H -0.073(8) 0.410(2) 0.115(4) 0.023 Uiso 1 1 d D U . . .
C504 C -0.0641(9) 0.3219(5) 0.1731(4) 0.018(2) Uani 1 1 d . U . . .
C505 C -0.0846(8) 0.2503(6) 0.1885(4) 0.022(2) Uani 1 1 d D U . . .
H505 H -0.132(7) 0.213(4) 0.161(3) 0.026 Uiso 1 1 d D U . . .
C506 C -0.0531(8) 0.2232(5) 0.2618(4) 0.019(2) Uani 1 1 d . U . . .
H50A H -0.141908 0.205476 0.277787 0.023 Uiso 1 1 calc R U . . .
H50B H 0.013984 0.181090 0.263714 0.023 Uiso 1 1 calc R U . . .
C507 C 0.0096(8) 0.2838(5) 0.3079(4) 0.020(2) Uani 1 1 d . U . . .
H507 H 0.038242 0.269098 0.356413 0.024 Uiso 1 1 calc R U . . .
C508 C 0.1248(9) 0.3235(5) 0.2730(4) 0.022(2) Uani 1 1 d . U . . .
H50C H 0.191345 0.353638 0.304200 0.026 Uiso 1 1 calc R U . . .
H50D H 0.176023 0.291014 0.243974 0.026 Uiso 1 1 calc R U . . .
C509 C 0.0026(8) 0.3680(5) 0.2337(4) 0.015(2) Uani 1 1 d . U . . .
H509 H 0.024797 0.420639 0.223318 0.018 Uiso 1 1 calc R U . . .
C510 C -0.0789(9) 0.3558(5) 0.2975(4) 0.018(2) Uani 1 1 d . U . . .
C511 C -0.0385(10) 0.4116(5) 0.3538(5) 0.027(2) Uani 1 1 d . U . . .
H51A H -0.089696 0.457971 0.342853 0.041 Uiso 1 1 calc R U . . .
H51B H 0.063881 0.420783 0.357916 0.041 Uiso 1 1 calc R U . . .
H51C H -0.063457 0.391993 0.396966 0.041 Uiso 1 1 calc R U . . .
C512 C -0.2404(9) 0.3489(6) 0.2866(5) 0.027(2) Uani 1 1 d . U . . .
H51D H -0.273280 0.327204 0.327294 0.041 Uiso 1 1 calc R U . . .
H51E H -0.268868 0.317053 0.247177 0.041 Uiso 1 1 calc R U . . .
H51F H -0.282607 0.398100 0.278399 0.041 Uiso 1 1 calc R U . . .
C513 C -0.1831(10) 0.3926(6) -0.0104(5) 0.036(3) Uani 1 1 d . U . . .
H51G H -0.166189 0.371581 -0.054333 0.054 Uiso 1 1 calc R U . . .
H51H H -0.119144 0.434668 0.000681 0.054 Uiso 1 1 calc R U . . .
H51I H -0.281685 0.409499 -0.013043 0.054 Uiso 1 1 calc R U . . .
C601 C 0.0704(10) 0.1215(6) 0.0059(5) 0.020(2) Uani 1 1 d D U . . .
H60X H 0.002(6) 0.112(5) -0.032(3) 0.024 Uiso 1 1 d D U . . .
H60Y H 0.164(4) 0.135(5) -0.001(4) 0.024 Uiso 1 1 d D U . . .
C602 C 0.0338(9) 0.1053(5) 0.0697(4) 0.020(2) Uani 1 1 d . U . . .
C603 C 0.1160(9) 0.1196(5) 0.1315(4) 0.015(2) Uani 1 1 d D U . . .
H603 H 0.073(7) 0.105(4) 0.169(3) 0.018 Uiso 1 1 d D U . . .
C604 C 0.2660(9) 0.1361(5) 0.1469(4) 0.017(2) Uani 1 1 d . U . . .
C605 C 0.3633(10) 0.1425(6) 0.1025(5) 0.023(2) Uani 1 1 d D U . . .
H605 H 0.336(8) 0.123(5) 0.059(3) 0.027 Uiso 1 1 d D U . . .
C606 C 0.5188(9) 0.1522(6) 0.1305(5) 0.029(3) Uani 1 1 d . U . . .
H60A H 0.557381 0.196341 0.109464 0.035 Uiso 1 1 calc R U . . .
H60B H 0.573323 0.108455 0.118448 0.035 Uiso 1 1 calc R U . . .
C607 C 0.5360(9) 0.1614(5) 0.2078(4) 0.024(2) Uani 1 1 d . U . . .
H607 H 0.635126 0.171040 0.229356 0.028 Uiso 1 1 calc R U . . .
C608 C 0.4262(8) 0.2185(5) 0.2242(5) 0.029(2) Uani 1 1 d . U . . .
H60C H 0.402050 0.256120 0.188223 0.035 Uiso 1 1 calc R U . . .
H60D H 0.446443 0.241429 0.269801 0.035 Uiso 1 1 calc R U . . .
C609 C 0.3213(9) 0.1509(5) 0.2209(4) 0.018(2) Uani 1 1 d . U . . .
H609 H 0.248252 0.152664 0.253146 0.022 Uiso 1 1 calc R U . . .
C610 C 0.4546(9) 0.1018(5) 0.2435(4) 0.020(2) Uani 1 1 d . U . . .
C611 C 0.4920(10) 0.1024(6) 0.3199(5) 0.030(2) Uani 1 1 d . U . . .
H61A H 0.420204 0.074767 0.341017 0.046 Uiso 1 1 calc R U . . .
H61B H 0.495233 0.153615 0.336360 0.046 Uiso 1 1 calc R U . . .
H61C H 0.585031 0.079198 0.331873 0.046 Uiso 1 1 calc R U . . .
C612 C 0.4516(10) 0.0239(5) 0.2176(5) 0.028(2) Uani 1 1 d . U . . .
H61D H 0.546388 0.002067 0.227181 0.042 Uiso 1 1 calc R U . . .
H61E H 0.422264 0.023796 0.168280 0.042 Uiso 1 1 calc R U . . .
H61F H 0.384075 -0.005210 0.240291 0.042 Uiso 1 1 calc R U . . .
C613 C -0.1152(9) 0.0781(6) 0.0720(5) 0.027(2) Uani 1 1 d . U . . .
H61G H -0.115475 0.023854 0.073126 0.040 Uiso 1 1 calc R U . . .
H61H H -0.176023 0.095326 0.031385 0.040 Uiso 1 1 calc R U . . .
H61I H -0.151005 0.097362 0.112906 0.040 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.

 Non-bonded distances
    3.1135 (0.0094)  La1 - C105
    3.0973 (0.0087)  La1 - C205
    3.1400 (0.0089)  La1 - C305
    3.0723 (0.0093)  La2 - C405
    3.0801 (0.0080)  La2 - C505
    3.1903 (0.0095)  La2 - C605
;

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 C203 2.722(9) . ?
La1 C103 2.752(8) . ?
La1 C303 2.774(9) . ?
La1 C301 2.809(10) . ?
La1 C201 2.830(8) . ?
La1 C101 2.839(10) . ?
La1 C302 2.856(9) . ?
La1 C102 2.857(9) . ?
La1 C202 2.860(8) . ?
La1 C204 2.886(9) . ?
La1 C104 2.941(8) . ?
La1 C304 2.977(8) . ?
C101 C102 1.368(12) . ?
C102 C103 1.400(12) . ?
C102 C113 1.512(13) . ?
C103 C104 1.426(14) . ?
C104 C105 1.366(12) . ?
C104 C109 1.520(11) . ?
C105 C106 1.516(12) . ?
C106 C107 1.515(11) . ?
C107 C108 1.532(12) . ?
C107 C110 1.548(12) . ?
C108 C109 1.547(12) . ?
C109 C110 1.571(12) . ?
C110 C111 1.518(11) . ?
C110 C112 1.519(12) . ?
C201 C202 1.357(14) . ?
C202 C203 1.400(12) . ?
C202 C213 1.532(11) . ?
C203 C204 1.443(12) . ?
C204 C205 1.342(12) . ?
C204 C209 1.523(12) . ?
C205 C206 1.518(11) . ?
C206 C207 1.513(12) . ?
C207 C208 1.550(11) . ?
C207 C210 1.557(12) . ?
C208 C209 1.557(11) . ?
C209 C210 1.573(11) . ?
C210 C211 1.516(12) . ?
C210 C212 1.519(12) . ?
C301 C302 1.388(12) . ?
C302 C303 1.403(12) . ?
C302 C313 1.518(11) . ?
C303 C304 1.428(11) . ?
C304 C305 1.355(11) . ?
C304 C309 1.522(11) . ?
C305 C306 1.511(11) . ?
C306 C307 1.517(11) . ?
C307 C308 1.553(12) . ?
C307 C310 1.559(11) . ?
C308 C309 1.552(11) . ?
C309 C310 1.566(11) . ?
C310 C312 1.523(11) . ?
C310 C311 1.524(12) . ?
La2 C603 2.746(9) . ?
La2 C503 2.773(9) . ?
La2 C403 2.782(8) . ?
La2 C401 2.792(10) . ?
La2 C601 2.831(10) . ?
La2 C402 2.832(8) . ?
La2 C501 2.836(8) . ?
La2 C602 2.860(9) . ?
La2 C502 2.864(9) . ?
La2 C504 2.930(8) . ?
La2 C604 2.932(9) . ?
La2 C404 2.969(8) . ?
C401 C402 1.378(12) . ?
C402 C403 1.424(12) . ?
C402 C413 1.513(12) . ?
C403 C404 1.430(12) . ?
C404 C405 1.358(12) . ?
C404 C409 1.526(11) . ?
C405 C406 1.492(12) . ?
C406 C407 1.520(11) . ?
C407 C408 1.553(12) . ?
C407 C410 1.555(11) . ?
C408 C409 1.555(12) . ?
C409 C410 1.568(12) . ?
C410 C411 1.529(12) . ?
C410 C412 1.534(12) . ?
C501 C502 1.341(14) . ?
C502 C503 1.415(13) . ?
C502 C513 1.515(13) . ?
C503 C504 1.444(12) . ?
C504 C505 1.347(13) . ?
C504 C509 1.531(12) . ?
C505 C506 1.525(11) . ?
C506 C507 1.500(11) . ?
C507 C508 1.541(11) . ?
C507 C510 1.548(12) . ?
C508 C509 1.541(11) . ?
C509 C510 1.576(11) . ?
C510 C511 1.515(12) . ?
C510 C512 1.527(11) . ?
C601 C602 1.380(12) . ?
C602 C603 1.391(12) . ?
C602 C613 1.504(11) . ?
C603 C604 1.450(11) . ?
C604 C605 1.358(11) . ?
C604 C609 1.514(11) . ?
C605 C606 1.522(12) . ?
C606 C607 1.526(12) . ?
C607 C608 1.529(12) . ?
C607 C610 1.546(12) . ?
C608 C609 1.571(12) . ?
C609 C610 1.566(11) . ?
C610 C612 1.497(12) . ?
C610 C611 1.508(12) . ?

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
C203 La1 C103 118.5(3) . . ?
C203 La1 C303 119.6(3) . . ?
C103 La1 C303 119.4(3) . . ?
C203 La1 C301 129.8(3) . . ?
C103 La1 C301 99.2(3) . . ?
C303 La1 C301 53.0(3) . . ?
C203 La1 C201 52.9(3) . . ?
C103 La1 C201 128.2(2) . . ?
C303 La1 C201 100.2(3) . . ?
C301 La1 C201 78.1(3) . . ?
C203 La1 C101 94.8(3) . . ?
C103 La1 C101 52.7(3) . . ?
C303 La1 C101 134.1(3) . . ?
C301 La1 C101 82.1(3) . . ?
C201 La1 C101 75.9(3) . . ?
C203 La1 C302 118.3(3) . . ?
C103 La1 C302 121.4(3) . . ?
C303 La1 C302 28.8(2) . . ?
C301 La1 C302 28.4(2) . . ?
C201 La1 C302 78.9(3) . . ?
C101 La1 C302 109.6(3) . . ?
C203 La1 C102 117.3(3) . . ?
C103 La1 C102 28.8(2) . . ?
C303 La1 C102 121.4(3) . . ?
C301 La1 C102 80.4(3) . . ?
C201 La1 C102 102.7(3) . . ?
C101 La1 C102 27.8(3) . . ?
C302 La1 C102 108.0(3) . . ?
C203 La1 C202 28.9(2) . . ?
C103 La1 C202 117.7(2) . . ?
C303 La1 C202 121.1(3) . . ?
C301 La1 C202 105.3(3) . . ?
C201 La1 C202 27.6(3) . . ?
C101 La1 C202 75.0(3) . . ?
C302 La1 C202 105.1(3) . . ?
C102 La1 C202 102.2(2) . . ?
C203 La1 C204 29.6(2) . . ?
C103 La1 C204 134.5(3) . . ?
C303 La1 C204 93.4(3) . . ?
C301 La1 C204 126.3(3) . . ?
C201 La1 C204 67.4(3) . . ?
C101 La1 C204 124.4(3) . . ?
C302 La1 C204 102.8(2) . . ?
C102 La1 C204 145.2(3) . . ?
C202 La1 C204 53.2(2) . . ?
C203 La1 C104 94.8(3) . . ?
C103 La1 C104 28.8(3) . . ?
C303 La1 C104 131.9(2) . . ?
C301 La1 C104 127.9(3) . . ?
C201 La1 C104 127.9(3) . . ?
C101 La1 C104 66.6(3) . . ?
C302 La1 C104 146.8(3) . . ?
C102 La1 C104 52.5(3) . . ?
C202 La1 C104 105.4(2) . . ?
C204 La1 C104 105.8(3) . . ?
C203 La1 C304 134.5(2) . . ?
C103 La1 C304 94.5(2) . . ?
C303 La1 C304 28.5(2) . . ?
C301 La1 C304 66.6(2) . . ?
C201 La1 C304 128.6(3) . . ?
C101 La1 C304 130.7(3) . . ?
C302 La1 C304 52.4(2) . . ?
C102 La1 C304 106.7(2) . . ?
C202 La1 C304 147.8(2) . . ?
C204 La1 C304 104.9(2) . . ?
C104 La1 C304 103.4(2) . . ?
C102 C101 La1 76.8(5) . . ?
C101 C102 C103 127.6(9) . . ?
C101 C102 C113 116.2(9) . . ?
C103 C102 C113 115.8(8) . . ?
C101 C102 La1 75.4(5) . . ?
C103 C102 La1 71.4(5) . . ?
C113 C102 La1 123.8(6) . . ?
C102 C103 C104 130.3(8) . . ?
C102 C103 La1 79.8(5) . . ?
C104 C103 La1 83.0(5) . . ?
C105 C104 C103 129.8(8) . . ?
C105 C104 C109 112.9(9) . . ?
C103 C104 C109 117.4(8) . . ?
C105 C104 La1 84.1(5) . . ?
C103 C104 La1 68.2(5) . . ?
C109 C104 La1 122.8(5) . . ?
C104 C105 C106 121.1(8) . . ?
C104 C105 La1 70.0(5) . . ?
C106 C105 La1 133.6(6) . . ?
C107 C106 C105 110.4(8) . . ?
C106 C107 C108 108.0(7) . . ?
C106 C107 C110 111.5(7) . . ?
C108 C107 C110 87.8(7) . . ?
C107 C108 C109 86.3(6) . . ?
C104 C109 C108 110.1(7) . . ?
C104 C109 C110 110.0(7) . . ?
C108 C109 C110 86.5(7) . . ?
C111 C110 C112 108.7(7) . . ?
C111 C110 C107 118.6(7) . . ?
C112 C110 C107 112.6(8) . . ?
C111 C110 C109 119.5(8) . . ?
C112 C110 C109 110.9(7) . . ?
C107 C110 C109 84.9(6) . . ?
C202 C201 La1 77.4(5) . . ?
C201 C202 C203 127.7(8) . . ?
C201 C202 C213 116.8(8) . . ?
C203 C202 C213 115.0(8) . . ?
C201 C202 La1 75.0(5) . . ?
C203 C202 La1 70.1(5) . . ?
C213 C202 La1 125.3(6) . . ?
C202 C203 C204 129.6(8) . . ?
C202 C203 La1 81.0(5) . . ?
C204 C203 La1 81.5(5) . . ?
C205 C204 C203 129.2(9) . . ?
C205 C204 C209 113.9(8) . . ?
C203 C204 C209 116.8(8) . . ?
C205 C204 La1 86.0(6) . . ?
C203 C204 La1 68.9(5) . . ?
C209 C204 La1 121.3(5) . . ?
C204 C205 C206 120.8(8) . . ?
C204 C205 La1 68.4(5) . . ?
C206 C205 La1 135.4(6) . . ?
C207 C206 C205 110.4(7) . . ?
C206 C207 C208 107.9(7) . . ?
C206 C207 C210 112.1(7) . . ?
C208 C207 C210 87.7(6) . . ?
C207 C208 C209 85.5(6) . . ?
C204 C209 C208 110.5(7) . . ?
C204 C209 C210 109.2(7) . . ?
C208 C209 C210 86.8(6) . . ?
C211 C210 C212 108.4(8) . . ?
C211 C210 C207 119.2(8) . . ?
C212 C210 C207 113.8(7) . . ?
C211 C210 C209 117.5(7) . . ?
C212 C210 C209 111.6(7) . . ?
C207 C210 C209 84.7(6) . . ?
C302 C301 La1 77.7(6) . . ?
C301 C302 C303 126.2(8) . . ?
C301 C302 C313 117.2(8) . . ?
C303 C302 C313 116.4(8) . . ?
C301 C302 La1 73.9(5) . . ?
C303 C302 La1 72.4(5) . . ?
C313 C302 La1 124.5(6) . . ?
C302 C303 C304 131.1(8) . . ?
C302 C303 La1 78.8(5) . . ?
C304 C303 La1 83.7(5) . . ?
C305 C304 C303 129.2(8) . . ?
C305 C304 C309 114.4(8) . . ?
C303 C304 C309 116.4(7) . . ?
C305 C304 La1 84.0(5) . . ?
C303 C304 La1 67.9(5) . . ?
C309 C304 La1 124.9(6) . . ?
C304 C305 C306 121.0(8) . . ?
C305 C306 C307 110.5(7) . . ?
C306 C307 C308 107.6(7) . . ?
C306 C307 C310 111.5(7) . . ?
C308 C307 C310 86.7(6) . . ?
C309 C308 C307 86.6(7) . . ?
C304 C309 C308 109.0(7) . . ?
C304 C309 C310 109.0(7) . . ?
C308 C309 C310 86.5(6) . . ?
C312 C310 C311 107.4(7) . . ?
C312 C310 C307 113.0(7) . . ?
C311 C310 C307 119.4(7) . . ?
C312 C310 C309 112.2(7) . . ?
C311 C310 C309 117.8(7) . . ?
C307 C310 C309 85.8(6) . . ?
C603 La2 C503 119.1(3) . . ?
C603 La2 C403 119.6(3) . . ?
C503 La2 C403 119.3(3) . . ?
C603 La2 C401 129.8(3) . . ?
C503 La2 C401 97.5(3) . . ?
C403 La2 C401 53.2(3) . . ?
C603 La2 C601 52.5(3) . . ?
C503 La2 C601 129.7(3) . . ?
C403 La2 C601 98.1(3) . . ?
C401 La2 C601 78.1(3) . . ?
C603 La2 C402 118.1(3) . . ?
C503 La2 C402 120.4(3) . . ?
C403 La2 C402 29.4(2) . . ?
C401 La2 C402 28.3(2) . . ?
C601 La2 C402 77.0(3) . . ?
C603 La2 C501 97.8(3) . . ?
C503 La2 C501 52.0(3) . . ?
C403 La2 C501 130.1(3) . . ?
C401 La2 C501 77.9(3) . . ?
C601 La2 C501 78.5(3) . . ?
C402 La2 C501 105.3(2) . . ?
C603 La2 C602 28.6(2) . . ?
C503 La2 C602 118.0(3) . . ?
C403 La2 C602 120.6(3) . . ?
C401 La2 C602 105.2(3) . . ?
C601 La2 C602 28.1(2) . . ?
C402 La2 C602 104.3(3) . . ?
C501 La2 C602 77.6(3) . . ?
C603 La2 C502 119.7(3) . . ?
C503 La2 C502 29.0(3) . . ?
C403 La2 C502 118.5(3) . . ?
C401 La2 C502 76.9(3) . . ?
C601 La2 C502 104.8(3) . . ?
C402 La2 C502 104.6(3) . . ?
C501 La2 C502 27.2(3) . . ?
C602 La2 C502 104.0(3) . . ?
C603 La2 C504 94.2(2) . . ?
C503 La2 C504 29.2(2) . . ?
C403 La2 C504 134.2(3) . . ?
C401 La2 C504 126.7(3) . . ?
C601 La2 C504 127.5(3) . . ?
C402 La2 C504 147.7(3) . . ?
C501 La2 C504 66.3(3) . . ?
C602 La2 C504 104.0(2) . . ?
C502 La2 C504 53.1(3) . . ?
C603 La2 C604 29.4(2) . . ?
C503 La2 C604 134.6(3) . . ?
C403 La2 C604 94.2(3) . . ?
C401 La2 C604 127.8(3) . . ?
C601 La2 C604 66.6(3) . . ?
C402 La2 C604 104.0(2) . . ?
C501 La2 C604 127.1(3) . . ?
C602 La2 C604 53.0(2) . . ?
C502 La2 C604 147.2(3) . . ?
C504 La2 C604 105.4(2) . . ?
C603 La2 C404 135.0(2) . . ?
C503 La2 C404 94.5(3) . . ?
C403 La2 C404 28.6(2) . . ?
C401 La2 C404 66.5(3) . . ?
C601 La2 C404 126.7(3) . . ?
C402 La2 C404 52.8(2) . . ?
C501 La2 C404 127.1(3) . . ?
C602 La2 C404 147.4(2) . . ?
C502 La2 C404 104.4(3) . . ?
C504 La2 C404 105.7(2) . . ?
C604 La2 C404 105.6(2) . . ?
C402 C401 La2 77.4(5) . . ?
C401 C402 C403 126.1(9) . . ?
C401 C402 C413 117.7(8) . . ?
C403 C402 C413 116.2(8) . . ?
C401 C402 La2 74.2(5) . . ?
C403 C402 La2 73.4(5) . . ?
C413 C402 La2 124.2(6) . . ?
C402 C403 C404 129.7(8) . . ?
C402 C403 La2 77.2(5) . . ?
C404 C403 La2 83.0(5) . . ?
C405 C404 C403 130.0(8) . . ?
C405 C404 C409 113.1(8) . . ?
C403 C404 C409 116.9(7) . . ?
C405 C404 La2 81.3(5) . . ?
C403 C404 La2 68.5(5) . . ?
C409 C404 La2 127.6(5) . . ?
C404 C405 C406 121.5(8) . . ?
C404 C405 La2 72.8(5) . . ?
C406 C405 La2 135.4(6) . . ?
C405 C406 C407 111.4(7) . . ?
C406 C407 C408 107.3(8) . . ?
C406 C407 C410 110.4(7) . . ?
C408 C407 C410 87.3(7) . . ?
C407 C408 C409 86.1(7) . . ?
C404 C409 C408 109.9(7) . . ?
C404 C409 C410 109.3(7) . . ?
C408 C409 C410 86.7(7) . . ?
C411 C410 C412 107.8(7) . . ?
C411 C410 C407 110.7(7) . . ?
C412 C410 C407 118.1(7) . . ?
C411 C410 C409 113.3(7) . . ?
C412 C410 C409 120.0(8) . . ?
C407 C410 C409 85.6(6) . . ?
C502 C501 La2 77.6(6) . . ?
C501 C502 C503 126.5(10) . . ?
C501 C502 C513 117.8(9) . . ?
C503 C502 C513 115.5(9) . . ?
C501 C502 La2 75.2(6) . . ?
C503 C502 La2 71.9(5) . . ?
C513 C502 La2 123.4(6) . . ?
C502 C503 C504 130.0(9) . . ?
C502 C503 La2 79.1(5) . . ?
C504 C503 La2 81.4(5) . . ?
C505 C504 C503 129.8(9) . . ?
C505 C504 C509 113.8(8) . . ?
C503 C504 C509 116.3(8) . . ?
C505 C504 La2 83.4(5) . . ?
C503 C504 La2 69.4(5) . . ?
C509 C504 La2 121.2(5) . . ?
C504 C505 C506 120.4(8) . . ?
C504 C505 La2 70.9(5) . . ?
C506 C505 La2 130.1(5) . . ?
C507 C506 C505 111.1(8) . . ?
C506 C507 C508 108.6(7) . . ?
C506 C507 C510 111.3(7) . . ?
C508 C507 C510 87.4(6) . . ?
C509 C508 C507 86.4(6) . . ?
C504 C509 C508 108.9(7) . . ?
C504 C509 C510 110.7(7) . . ?
C508 C509 C510 86.4(6) . . ?
C511 C510 C512 108.4(7) . . ?
C511 C510 C507 112.1(7) . . ?
C512 C510 C507 118.1(8) . . ?
C511 C510 C509 112.9(7) . . ?
C512 C510 C509 118.9(7) . . ?
C507 C510 C509 84.9(6) . . ?
C602 C601 La2 77.1(6) . . ?
C601 C602 C603 125.9(8) . . ?
C601 C602 C613 116.2(8) . . ?
C603 C602 C613 117.5(8) . . ?
C601 C602 La2 74.8(6) . . ?
C603 C602 La2 71.1(5) . . ?
C613 C602 La2 123.3(6) . . ?
C602 C603 C604 130.8(8) . . ?
C602 C603 La2 80.2(5) . . ?
C604 C603 La2 82.5(5) . . ?
C605 C604 C603 127.6(8) . . ?
C605 C604 C609 115.3(8) . . ?
C603 C604 C609 117.1(7) . . ?
C605 C604 La2 88.1(6) . . ?
C603 C604 La2 68.2(5) . . ?
C609 C604 La2 115.4(6) . . ?
C604 C605 C606 118.8(8) . . ?
C605 C606 C607 110.8(7) . . ?
C606 C607 C608 107.1(7) . . ?
C606 C607 C610 112.6(8) . . ?
C608 C607 C610 88.8(6) . . ?
C607 C608 C609 85.0(7) . . ?
C604 C609 C610 110.4(7) . . ?
C604 C609 C608 108.7(7) . . ?
C610 C609 C608 86.7(6) . . ?
C612 C610 C611 110.0(8) . . ?
C612 C610 C607 119.2(8) . . ?
C611 C610 C607 112.5(8) . . ?
C612 C610 C609 117.0(7) . . ?
C611 C610 C609 111.4(7) . . ?
C607 C610 C609 84.7(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
C101 C102 C103 C104 -18.2(16) . . . . ?
C102 C103 C104 C105 8.6(15) . . . . ?
C103 C104 C105 C106 -175.1(8) . . . . ?
C104 C105 C106 C107 -4.2(12) . . . . ?
C105 C106 C107 C108 -46.8(9) . . . . ?
C106 C107 C108 C109 83.2(8) . . . . ?
C107 C108 C109 C110 28.2(6) . . . . ?
C108 C109 C110 C111 -148.1(8) . . . . ?
C109 C110 C111 C112 -128.6(12) . . . . ?
C113 C201 C202 C203 -90.7(9) . . . . ?
C201 C202 C203 C204 -20.0(16) . . . . ?
C202 C203 C204 C205 5.2(16) . . . . ?
C203 C204 C205 C206 -170.6(9) . . . . ?
C204 C205 C206 C207 -4.8(12) . . . . ?
C205 C206 C207 C208 -47.5(9) . . . . ?
C206 C207 C208 C209 83.3(8) . . . . ?
C207 C208 C209 C210 28.9(6) . . . . ?
C208 C209 C210 C211 -149.1(8) . . . . ?
C209 C210 C211 C212 -127.7(11) . . . . ?
C213 C301 C302 C303 -92.2(9) . . . . ?
C301 C302 C303 C304 -17.5(16) . . . . ?
C302 C303 C304 C305 7.6(17) . . . . ?
C303 C304 C305 C306 -174.1(9) . . . . ?
C304 C305 C306 C307 -2.6(12) . . . . ?
C305 C306 C307 C308 -47.1(9) . . . . ?
C306 C307 C308 C309 83.3(7) . . . . ?
C307 C308 C309 C310 28.1(6) . . . . ?
C308 C309 C310 C311 -149.2(7) . . . . ?
C309 C310 C311 C312 -127.9(10) . . . . ?
C313 C401 C402 C403 -45.2(7) . . . . ?
C401 C402 C403 C404 -14.1(16) . . . . ?
C402 C403 C404 C405 9.9(16) . . . . ?
C403 C404 C405 C406 -174.6(9) . . . . ?
C404 C405 C406 C407 -3.6(12) . . . . ?
C405 C406 C407 C408 -46.6(9) . . . . ?
C406 C407 C408 C409 82.3(7) . . . . ?
C407 C408 C409 C410 28.0(6) . . . . ?
C408 C409 C410 C411 82.7(8) . . . . ?
C409 C410 C411 C412 135.2(10) . . . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_ann49
_database_code_depnum_ccdc_archive 'CCDC 1911893'
loop_
_audit_author_name
_audit_author_address
'Peter Jones'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H57 Nd'
_chemical_formula_weight         670.08

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9037(4)
_cell_length_b                   12.3136(7)
_cell_length_c                   27.6207(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3368.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6886
_cell_measurement_theta_min      2.5240
_cell_measurement_theta_max      23.7710

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.566
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            65007
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         30.892
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             9665
_reflns_number_gt                8234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.865
_reflns_Friedel_fraction_full    0.933

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-2017
_refine_special_details          
;
 Coordinates of H atoms at the five "coordinated" carbon atoms of
 each ligand (Cx01, Cx03, Cx05; x = 1 - 3) were refined freely, but
 with distance restraints (SADI) for each type of hydrogen.
 Other hydrogens were included using idealised rigid methyl groups
 or a riding model.

 The compound is a pure enantiomer; the absolute configuration was
 established unambiguously by the Flack/Parsons parameter.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9665
_refine_ls_number_parameters     406
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.46208(3) 0.39756(2) 0.64773(2) 0.01114(6) Uani 1 1 d . . . . .
C101 C 0.6128(6) 0.5186(5) 0.5852(2) 0.0188(13) Uani 1 1 d D . . . .
H10X H 0.707(3) 0.526(5) 0.5834(18) 0.023 Uiso 1 1 d D U . . .
H10Y H 0.569(5) 0.469(4) 0.5641(15) 0.023 Uiso 1 1 d D U . . .
C102 C 0.5387(6) 0.5977(5) 0.60831(14) 0.0155(9) Uani 1 1 d . . . . .
C103 C 0.3986(5) 0.6011(6) 0.61488(16) 0.0145(10) Uani 1 1 d D . . . .
H103 H 0.366(5) 0.655(3) 0.6329(15) 0.017 Uiso 1 1 d D U . . .
C104 C 0.2936(5) 0.5441(5) 0.58808(17) 0.0144(12) Uani 1 1 d . . . . .
C105 C 0.3023(5) 0.4571(5) 0.55840(19) 0.0154(11) Uani 1 1 d D . . . .
H105 H 0.382(4) 0.427(4) 0.5492(16) 0.018 Uiso 1 1 d D U . . .
C106 C 0.1803(5) 0.4225(4) 0.52856(17) 0.0170(12) Uani 1 1 d . . . . .
H10A H 0.160798 0.344784 0.534460 0.020 Uiso 1 1 calc R U . . .
H10B H 0.200254 0.431835 0.493686 0.020 Uiso 1 1 calc R U . . .
C107 C 0.0573(5) 0.4905(4) 0.54213(17) 0.0160(11) Uani 1 1 d . . . . .
H107 H -0.028493 0.470470 0.525292 0.019 Uiso 1 1 calc R U . . .
C108 C 0.0482(6) 0.4981(4) 0.59785(16) 0.0187(11) Uani 1 1 d . . . . .
H10C H -0.041166 0.521123 0.610164 0.022 Uiso 1 1 calc R U . . .
H10D H 0.081734 0.433011 0.615120 0.022 Uiso 1 1 calc R U . . .
C109 C 0.1522(5) 0.5907(5) 0.59361(17) 0.0148(11) Uani 1 1 d . . . . .
H109 H 0.142548 0.650903 0.617666 0.018 Uiso 1 1 calc R U . . .
C110 C 0.0926(5) 0.6138(5) 0.54179(17) 0.0171(11) Uani 1 1 d . . . . .
C111 C 0.1845(5) 0.6579(5) 0.50244(18) 0.0211(13) Uani 1 1 d . . . . .
H11A H 0.139874 0.650763 0.470934 0.032 Uiso 1 1 calc R U . . .
H11B H 0.269189 0.616746 0.502193 0.032 Uiso 1 1 calc R U . . .
H11C H 0.203757 0.734651 0.508799 0.032 Uiso 1 1 calc R U . . .
C112 C -0.0348(6) 0.6839(4) 0.54317(17) 0.0206(11) Uani 1 1 d . . . . .
H11D H -0.010352 0.758938 0.551038 0.031 Uiso 1 1 calc R U . . .
H11E H -0.096611 0.655749 0.567895 0.031 Uiso 1 1 calc R U . . .
H11F H -0.079231 0.681823 0.511476 0.031 Uiso 1 1 calc R U . . .
C113 C 0.6195(5) 0.6880(5) 0.63235(18) 0.0215(13) Uani 1 1 d . . . . .
H11G H 0.707584 0.659794 0.642491 0.032 Uiso 1 1 calc R U . . .
H11H H 0.570305 0.714814 0.660724 0.032 Uiso 1 1 calc R U . . .
H11I H 0.632607 0.747613 0.609302 0.032 Uiso 1 1 calc R U . . .
C201 C 0.6075(6) 0.5010(5) 0.71851(19) 0.0158(12) Uani 1 1 d D . . . .
H20X H 0.544(4) 0.556(3) 0.7122(16) 0.019 Uiso 1 1 d D U . . .
H20Y H 0.695(3) 0.526(5) 0.7141(18) 0.019 Uiso 1 1 d D U . . .
C202 C 0.5790(4) 0.4046(6) 0.74057(16) 0.0147(11) Uani 1 1 d . . . . .
C203 C 0.4504(6) 0.3537(4) 0.74356(16) 0.0133(10) Uani 1 1 d D . . . .
H203 H 0.448(5) 0.286(3) 0.7565(16) 0.016 Uiso 1 1 d D U . . .
C204 C 0.3179(5) 0.4005(6) 0.73969(16) 0.0127(10) Uani 1 1 d . . . . .
C205 C 0.2803(5) 0.5013(5) 0.7241(2) 0.0172(12) Uani 1 1 d D . . . .
H205 H 0.347(4) 0.551(4) 0.7176(18) 0.021 Uiso 1 1 d D U . . .
C206 C 0.1374(5) 0.5403(5) 0.73173(19) 0.0191(12) Uani 1 1 d . . . . .
H20A H 0.097757 0.561736 0.700239 0.023 Uiso 1 1 calc R U . . .
H20B H 0.137896 0.604938 0.753043 0.023 Uiso 1 1 calc R U . . .
C207 C 0.0512(6) 0.4513(4) 0.75463(17) 0.0182(11) Uani 1 1 d . . . . .
H207 H -0.045861 0.470238 0.760038 0.022 Uiso 1 1 calc R U . . .
C208 C 0.0767(5) 0.3462(5) 0.72599(18) 0.0174(12) Uani 1 1 d . . . . .
H20C H 0.097129 0.357854 0.691287 0.021 Uiso 1 1 calc R U . . .
H20D H 0.006417 0.289916 0.730407 0.021 Uiso 1 1 calc R U . . .
C209 C 0.2033(5) 0.3305(5) 0.75831(16) 0.0124(11) Uani 1 1 d . . . . .
H209 H 0.226937 0.253841 0.766691 0.015 Uiso 1 1 calc R U . . .
C210 C 0.1248(4) 0.3969(5) 0.79854(15) 0.0143(10) Uani 1 1 d . . . . .
C211 C 0.2054(5) 0.4661(5) 0.83376(17) 0.0186(12) Uani 1 1 d . . . . .
H21A H 0.143675 0.511484 0.852727 0.028 Uiso 1 1 calc R U . . .
H21B H 0.267885 0.512674 0.815671 0.028 Uiso 1 1 calc R U . . .
H21C H 0.256772 0.418879 0.855579 0.028 Uiso 1 1 calc R U . . .
C212 C 0.0304(5) 0.3217(4) 0.82742(16) 0.0173(10) Uani 1 1 d . . . . .
H21D H 0.083915 0.277966 0.850040 0.026 Uiso 1 1 calc R U . . .
H21E H -0.017821 0.273599 0.805067 0.026 Uiso 1 1 calc R U . . .
H21F H -0.034813 0.365551 0.845558 0.026 Uiso 1 1 calc R U . . .
C213 C 0.6947(5) 0.3373(5) 0.76039(18) 0.0186(13) Uani 1 1 d . . . . .
H21G H 0.777598 0.354629 0.742604 0.028 Uiso 1 1 calc R U . . .
H21H H 0.673915 0.260010 0.756589 0.028 Uiso 1 1 calc R U . . .
H21I H 0.707431 0.353924 0.794795 0.028 Uiso 1 1 calc R U . . .
C301 C 0.6865(5) 0.2604(5) 0.6512(2) 0.0191(11) Uani 1 1 d D . . . .
H30X H 0.637(5) 0.228(4) 0.6756(15) 0.023 Uiso 1 1 d D U . . .
H30Y H 0.777(3) 0.279(4) 0.6588(17) 0.023 Uiso 1 1 d D U . . .
C302 C 0.6513(5) 0.2576(5) 0.60352(19) 0.0172(12) Uani 1 1 d . . . . .
C303 C 0.5214(6) 0.2361(4) 0.58479(17) 0.0162(11) Uani 1 1 d D . . . .
H303 H 0.514(5) 0.241(4) 0.5521(12) 0.019 Uiso 1 1 d D U . . .
C304 C 0.4055(5) 0.1889(5) 0.60739(17) 0.0145(11) Uani 1 1 d . . . . .
C305 C 0.3818(5) 0.1704(4) 0.65567(18) 0.0174(12) Uani 1 1 d D . . . .
H305 H 0.444(4) 0.170(4) 0.6809(14) 0.021 Uiso 1 1 d D U . . .
C306 C 0.2562(5) 0.1094(5) 0.67142(17) 0.0195(11) Uani 1 1 d . . . . .
H30A H 0.205066 0.153688 0.695044 0.023 Uiso 1 1 calc R U . . .
H30B H 0.282575 0.040670 0.687466 0.023 Uiso 1 1 calc R U . . .
C307 C 0.1669(5) 0.0845(5) 0.62775(18) 0.0198(13) Uani 1 1 d . . . . .
H307 H 0.080050 0.046456 0.635160 0.024 Uiso 1 1 calc R U . . .
C308 C 0.1541(5) 0.1874(5) 0.59757(19) 0.0201(12) Uani 1 1 d . . . . .
H30C H 0.157060 0.255436 0.616663 0.024 Uiso 1 1 calc R U . . .
H30D H 0.077095 0.187195 0.574727 0.024 Uiso 1 1 calc R U . . .
C309 C 0.2906(5) 0.1553(5) 0.57451(18) 0.0164(12) Uani 1 1 d . . . . .
H309 H 0.301674 0.173849 0.539487 0.020 Uiso 1 1 calc R U . . .
C310 C 0.2519(6) 0.0342(5) 0.58578(18) 0.0184(12) Uani 1 1 d . . . . .
C311 C 0.3623(6) -0.0471(5) 0.5972(2) 0.0284(15) Uani 1 1 d . . . . .
H31A H 0.421849 -0.017290 0.622211 0.043 Uiso 1 1 calc R U . . .
H31B H 0.414802 -0.061864 0.567844 0.043 Uiso 1 1 calc R U . . .
H31C H 0.321595 -0.114736 0.608887 0.043 Uiso 1 1 calc R U . . .
C312 C 0.1609(6) -0.0143(5) 0.5463(2) 0.0331(16) Uani 1 1 d . . . . .
H31D H 0.214458 -0.027694 0.517051 0.050 Uiso 1 1 calc R U . . .
H31E H 0.087952 0.036774 0.538809 0.050 Uiso 1 1 calc R U . . .
H31F H 0.122319 -0.082856 0.557803 0.050 Uiso 1 1 calc R U . . .
C313 C 0.7587(5) 0.2874(5) 0.5667(2) 0.0258(14) Uani 1 1 d . . . . .
H31G H 0.826484 0.334087 0.582072 0.039 Uiso 1 1 calc R U . . .
H31H H 0.716825 0.326318 0.539657 0.039 Uiso 1 1 calc R U . . .
H31I H 0.802113 0.221219 0.554708 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 C203 2.704(4) . ?
Nd1 C303 2.705(5) . ?
Nd1 C101 2.726(6) . ?
Nd1 C103 2.739(7) . ?
Nd1 C201 2.742(6) . ?
Nd1 C301 2.793(5) . ?
Nd1 C102 2.799(6) . ?
Nd1 C202 2.815(4) . ?
Nd1 C302 2.824(5) . ?
Nd1 C304 2.856(6) . ?
Nd1 C204 2.914(4) . ?
Nd1 C305 2.916(5) . ?
Nd1 C104 2.959(5) . ?
Nd1 C105 3.021(5) . ?
Nd1 C205 3.053(6) . ?
C101 C102 1.376(8) . ?
C102 C103 1.400(6) . ?
C102 C113 1.523(7) . ?
C103 C104 1.457(7) . ?
C104 C105 1.352(7) . ?
C104 C109 1.521(7) . ?
C105 C106 1.524(7) . ?
C106 C107 1.524(7) . ?
C107 C108 1.544(6) . ?
C107 C110 1.558(8) . ?
C108 C109 1.541(7) . ?
C109 C110 1.574(6) . ?
C110 C111 1.518(7) . ?
C110 C112 1.529(7) . ?
C201 C202 1.363(9) . ?
C202 C203 1.422(8) . ?
C202 C213 1.516(7) . ?
C203 C204 1.437(7) . ?
C204 C205 1.366(9) . ?
C204 C209 1.515(7) . ?
C205 C206 1.509(7) . ?
C206 C207 1.527(7) . ?
C207 C208 1.537(7) . ?
C207 C210 1.565(7) . ?
C208 C209 1.551(6) . ?
C209 C210 1.584(7) . ?
C210 C211 1.520(7) . ?
C210 C212 1.539(7) . ?
C301 C302 1.363(8) . ?
C302 C303 1.411(7) . ?
C302 C313 1.516(7) . ?
C303 C304 1.431(7) . ?
C304 C305 1.373(7) . ?
C304 C309 1.514(7) . ?
C305 C306 1.517(7) . ?
C306 C307 1.527(7) . ?
C307 C308 1.523(7) . ?
C307 C310 1.561(7) . ?
C308 C309 1.546(7) . ?
C309 C310 1.571(7) . ?
C310 C311 1.515(8) . ?
C310 C312 1.536(7) . ?

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
C203 Nd1 C303 119.44(15) . . ?
C203 Nd1 C101 138.83(17) . . ?
C303 Nd1 C101 82.86(18) . . ?
C203 Nd1 C103 119.82(15) . . ?
C303 Nd1 C103 120.63(14) . . ?
C101 Nd1 C103 54.23(17) . . ?
C203 Nd1 C201 54.35(16) . . ?
C303 Nd1 C201 133.24(17) . . ?
C101 Nd1 C201 84.84(17) . . ?
C103 Nd1 C201 86.09(17) . . ?
C203 Nd1 C301 83.07(17) . . ?
C303 Nd1 C301 53.49(17) . . ?
C101 Nd1 C301 85.23(18) . . ?
C103 Nd1 C301 138.38(16) . . ?
C201 Nd1 C301 80.68(17) . . ?
C203 Nd1 C102 124.63(14) . . ?
C303 Nd1 C102 109.76(15) . . ?
C101 Nd1 C102 28.81(17) . . ?
C103 Nd1 C102 29.27(13) . . ?
C201 Nd1 C102 74.10(16) . . ?
C301 Nd1 C102 109.27(17) . . ?
C203 Nd1 C202 29.77(16) . . ?
C303 Nd1 C202 121.24(17) . . ?
C101 Nd1 C202 109.57(17) . . ?
C103 Nd1 C202 111.59(18) . . ?
C201 Nd1 C202 28.36(18) . . ?
C301 Nd1 C202 70.11(16) . . ?
C102 Nd1 C202 102.45(17) . . ?
C203 Nd1 C302 109.25(16) . . ?
C303 Nd1 C302 29.47(15) . . ?
C101 Nd1 C302 72.33(18) . . ?
C103 Nd1 C302 124.60(15) . . ?
C201 Nd1 C302 104.07(17) . . ?
C301 Nd1 C302 28.09(16) . . ?
C102 Nd1 C302 100.92(16) . . ?
C202 Nd1 C302 98.04(15) . . ?
C203 Nd1 C304 101.17(15) . . ?
C303 Nd1 C304 29.65(14) . . ?
C101 Nd1 C304 110.62(17) . . ?
C103 Nd1 C304 130.48(13) . . ?
C201 Nd1 C304 143.02(17) . . ?
C301 Nd1 C304 68.01(16) . . ?
C102 Nd1 C304 133.91(14) . . ?
C202 Nd1 C304 117.63(18) . . ?
C302 Nd1 C304 54.00(15) . . ?
C203 Nd1 C204 29.34(15) . . ?
C303 Nd1 C204 132.52(18) . . ?
C101 Nd1 C204 144.45(19) . . ?
C103 Nd1 C204 99.48(17) . . ?
C201 Nd1 C204 68.29(16) . . ?
C301 Nd1 C204 111.55(17) . . ?
C102 Nd1 C204 117.44(17) . . ?
C202 Nd1 C204 53.64(12) . . ?
C302 Nd1 C204 135.21(17) . . ?
C304 Nd1 C204 104.79(17) . . ?
C203 Nd1 C305 73.93(15) . . ?
C303 Nd1 C305 53.33(15) . . ?
C101 Nd1 C305 136.16(17) . . ?
C103 Nd1 C305 147.15(16) . . ?
C201 Nd1 C305 122.35(16) . . ?
C301 Nd1 C305 68.56(16) . . ?
C102 Nd1 C305 161.38(13) . . ?
C202 Nd1 C305 94.21(17) . . ?
C302 Nd1 C305 68.16(15) . . ?
C304 Nd1 C305 27.49(14) . . ?
C204 Nd1 C305 79.22(17) . . ?
C203 Nd1 C104 130.00(15) . . ?
C303 Nd1 C104 102.30(15) . . ?
C101 Nd1 C104 67.83(15) . . ?
C103 Nd1 C104 29.29(15) . . ?
C201 Nd1 C104 114.21(17) . . ?
C301 Nd1 C104 146.80(16) . . ?
C102 Nd1 C104 53.08(15) . . ?
C202 Nd1 C104 136.08(17) . . ?
C302 Nd1 C104 120.39(15) . . ?
C304 Nd1 C104 102.77(15) . . ?
C204 Nd1 C104 101.62(16) . . ?
C305 Nd1 C104 118.24(15) . . ?
C203 Nd1 C105 145.64(16) . . ?
C303 Nd1 C105 76.55(16) . . ?
C101 Nd1 C105 68.70(16) . . ?
C103 Nd1 C105 52.21(15) . . ?
C201 Nd1 C105 138.14(17) . . ?
C301 Nd1 C105 126.28(16) . . ?
C102 Nd1 C105 67.09(14) . . ?
C202 Nd1 C105 162.14(17) . . ?
C302 Nd1 C105 98.20(15) . . ?
C304 Nd1 C105 78.29(15) . . ?
C204 Nd1 C105 116.88(14) . . ?
C305 Nd1 C105 98.70(15) . . ?
C104 Nd1 C105 26.11(14) . . ?
C203 Nd1 C205 51.85(15) . . ?
C303 Nd1 C205 151.59(16) . . ?
C101 Nd1 C205 122.11(18) . . ?
C103 Nd1 C205 73.17(15) . . ?
C201 Nd1 C205 67.85(15) . . ?
C301 Nd1 C205 134.30(16) . . ?
C102 Nd1 C205 93.45(16) . . ?
C202 Nd1 C205 66.44(14) . . ?
C302 Nd1 C205 160.99(15) . . ?
C304 Nd1 C205 122.03(15) . . ?
C204 Nd1 C205 26.33(17) . . ?
C305 Nd1 C205 100.88(15) . . ?
C104 Nd1 C205 78.28(15) . . ?
C105 Nd1 C205 98.84(16) . . ?
C102 C101 Nd1 78.5(3) . . ?
C101 C102 C103 127.6(6) . . ?
C101 C102 C113 116.0(5) . . ?
C103 C102 C113 116.3(6) . . ?
C101 C102 Nd1 72.6(4) . . ?
C103 C102 Nd1 73.0(4) . . ?
C113 C102 Nd1 128.0(3) . . ?
C102 C103 C104 128.8(5) . . ?
C102 C103 Nd1 77.8(4) . . ?
C104 C103 Nd1 83.8(4) . . ?
C105 C104 C103 130.1(5) . . ?
C105 C104 C109 114.7(5) . . ?
C103 C104 C109 115.1(5) . . ?
C105 C104 Nd1 79.5(3) . . ?
C103 C104 Nd1 66.9(3) . . ?
C109 C104 Nd1 133.9(3) . . ?
C104 C105 C106 119.9(5) . . ?
C104 C105 Nd1 74.4(3) . . ?
C106 C105 Nd1 142.1(4) . . ?
C105 C106 C107 110.3(4) . . ?
C106 C107 C108 108.9(4) . . ?
C106 C107 C110 110.8(4) . . ?
C108 C107 C110 87.7(4) . . ?
C109 C108 C107 86.0(4) . . ?
C104 C109 C108 110.1(5) . . ?
C104 C109 C110 108.8(4) . . ?
C108 C109 C110 87.3(4) . . ?
C111 C110 C112 108.1(4) . . ?
C111 C110 C107 119.2(4) . . ?
C112 C110 C107 111.4(4) . . ?
C111 C110 C109 119.4(4) . . ?
C112 C110 C109 112.9(4) . . ?
C107 C110 C109 84.4(4) . . ?
C202 C201 Nd1 78.8(3) . . ?
C201 C202 C203 126.5(5) . . ?
C201 C202 C213 118.7(5) . . ?
C203 C202 C213 114.5(5) . . ?
C201 C202 Nd1 72.8(3) . . ?
C203 C202 Nd1 70.8(2) . . ?
C213 C202 Nd1 128.5(4) . . ?
C202 C203 C204 129.5(5) . . ?
C202 C203 Nd1 79.5(3) . . ?
C204 C203 Nd1 83.5(3) . . ?
C205 C204 C203 129.6(5) . . ?
C205 C204 C209 114.8(5) . . ?
C203 C204 C209 115.5(5) . . ?
C205 C204 Nd1 82.5(3) . . ?
C203 C204 Nd1 67.2(2) . . ?
C209 C204 Nd1 131.0(4) . . ?
C204 C205 C206 120.1(5) . . ?
C204 C205 Nd1 71.1(3) . . ?
C206 C205 Nd1 141.5(4) . . ?
C205 C206 C207 110.7(5) . . ?
C206 C207 C208 107.4(4) . . ?
C206 C207 C210 111.6(4) . . ?
C208 C207 C210 87.9(4) . . ?
C207 C208 C209 86.7(4) . . ?
C204 C209 C208 109.8(4) . . ?
C204 C209 C210 108.2(5) . . ?
C208 C209 C210 86.7(4) . . ?
C211 C210 C212 109.0(4) . . ?
C211 C210 C207 120.1(5) . . ?
C212 C210 C207 112.1(4) . . ?
C211 C210 C209 118.7(4) . . ?
C212 C210 C209 110.5(5) . . ?
C207 C210 C209 84.6(3) . . ?
C302 C301 Nd1 77.2(3) . . ?
C301 C302 C303 126.3(5) . . ?
C301 C302 C313 117.5(5) . . ?
C303 C302 C313 116.0(5) . . ?
C301 C302 Nd1 74.7(3) . . ?
C303 C302 Nd1 70.6(3) . . ?
C313 C302 Nd1 127.4(4) . . ?
C302 C303 C304 130.4(5) . . ?
C302 C303 Nd1 79.9(3) . . ?
C304 C303 Nd1 81.0(3) . . ?
C305 C304 C303 128.9(5) . . ?
C305 C304 C309 114.1(5) . . ?
C303 C304 C309 116.9(4) . . ?
C305 C304 Nd1 78.7(3) . . ?
C303 C304 Nd1 69.3(3) . . ?
C309 C304 Nd1 128.8(4) . . ?
C304 C305 C306 120.1(5) . . ?
C304 C305 Nd1 73.8(3) . . ?
C306 C305 Nd1 136.1(4) . . ?
C305 C306 C307 110.4(4) . . ?
C308 C307 C306 108.3(5) . . ?
C308 C307 C310 88.2(4) . . ?
C306 C307 C310 110.7(4) . . ?
C307 C308 C309 86.5(4) . . ?
C304 C309 C308 109.9(4) . . ?
C304 C309 C310 108.9(4) . . ?
C308 C309 C310 87.0(4) . . ?
C311 C310 C312 108.3(5) . . ?
C311 C310 C307 119.8(4) . . ?
C312 C310 C307 111.4(5) . . ?
C311 C310 C309 119.5(5) . . ?
C312 C310 C309 111.8(5) . . ?
C307 C310 C309 84.4(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
Nd1 C101 C102 C103 -51.2(5) . . . . ?
Nd1 C101 C102 C113 124.4(4) . . . . ?
C101 C102 C103 C104 -20.5(10) . . . . ?
C113 C102 C103 C104 163.9(5) . . . . ?
Nd1 C102 C103 C104 -71.5(6) . . . . ?
C101 C102 C103 Nd1 51.0(5) . . . . ?
C113 C102 C103 Nd1 -124.6(4) . . . . ?
C102 C103 C104 C105 16.9(11) . . . . ?
Nd1 C103 C104 C105 -51.9(6) . . . . ?
C102 C103 C104 C109 -162.0(6) . . . . ?
Nd1 C103 C104 C109 129.2(4) . . . . ?
C102 C103 C104 Nd1 68.8(7) . . . . ?
C103 C104 C105 C106 -170.9(5) . . . . ?
C109 C104 C105 C106 8.0(7) . . . . ?
Nd1 C104 C105 C106 141.7(5) . . . . ?
C103 C104 C105 Nd1 47.4(5) . . . . ?
C109 C104 C105 Nd1 -133.7(4) . . . . ?
C104 C105 C106 C107 -5.9(7) . . . . ?
Nd1 C105 C106 C107 97.7(6) . . . . ?
C105 C106 C107 C108 -45.4(6) . . . . ?
C105 C106 C107 C110 49.5(5) . . . . ?
C106 C107 C108 C109 82.5(5) . . . . ?
C110 C107 C108 C109 -28.7(4) . . . . ?
C105 C104 C109 C108 41.2(6) . . . . ?
C103 C104 C109 C108 -139.8(5) . . . . ?
Nd1 C104 C109 C108 -58.3(6) . . . . ?
C105 C104 C109 C110 -52.9(6) . . . . ?
C103 C104 C109 C110 126.2(5) . . . . ?
Nd1 C104 C109 C110 -152.4(4) . . . . ?
C107 C108 C109 C104 -80.6(4) . . . . ?
C107 C108 C109 C110 28.4(4) . . . . ?
C106 C107 C110 C111 39.3(6) . . . . ?
C108 C107 C110 C111 148.8(4) . . . . ?
C106 C107 C110 C112 166.3(4) . . . . ?
C108 C107 C110 C112 -84.3(4) . . . . ?
C106 C107 C110 C109 -81.3(4) . . . . ?
C108 C107 C110 C109 28.1(4) . . . . ?
C104 C109 C110 C111 -38.3(7) . . . . ?
C108 C109 C110 C111 -148.6(5) . . . . ?
C104 C109 C110 C112 -167.0(5) . . . . ?
C108 C109 C110 C112 82.7(5) . . . . ?
C104 C109 C110 C107 82.1(5) . . . . ?
C108 C109 C110 C107 -28.2(4) . . . . ?
Nd1 C201 C202 C203 -48.9(5) . . . . ?
Nd1 C201 C202 C213 125.0(5) . . . . ?
C201 C202 C203 C204 -22.6(8) . . . . ?
C213 C202 C203 C204 163.2(5) . . . . ?
Nd1 C202 C203 C204 -72.3(4) . . . . ?
C201 C202 C203 Nd1 49.7(5) . . . . ?
C213 C202 C203 Nd1 -124.5(4) . . . . ?
C202 C203 C204 C205 12.5(8) . . . . ?
Nd1 C203 C204 C205 -58.0(6) . . . . ?
C202 C203 C204 C209 -163.5(5) . . . . ?
Nd1 C203 C204 C209 126.0(4) . . . . ?
C202 C203 C204 Nd1 70.5(4) . . . . ?
C203 C204 C205 C206 -168.7(5) . . . . ?
C209 C204 C205 C206 7.3(7) . . . . ?
Nd1 C204 C205 C206 139.2(5) . . . . ?
C203 C204 C205 Nd1 52.0(5) . . . . ?
C209 C204 C205 Nd1 -131.9(4) . . . . ?
C204 C205 C206 C207 -3.5(7) . . . . ?
Nd1 C205 C206 C207 93.8(6) . . . . ?
C205 C206 C207 C208 -47.8(6) . . . . ?
C205 C206 C207 C210 46.9(6) . . . . ?
C206 C207 C208 C209 83.6(4) . . . . ?
C210 C207 C208 C209 -28.4(4) . . . . ?
C205 C204 C209 C208 39.6(6) . . . . ?
C203 C204 C209 C208 -143.7(4) . . . . ?
Nd1 C204 C209 C208 -62.6(6) . . . . ?
C205 C204 C209 C210 -53.5(6) . . . . ?
C203 C204 C209 C210 123.1(5) . . . . ?
Nd1 C204 C209 C210 -155.7(4) . . . . ?
C207 C208 C209 C204 -80.1(5) . . . . ?
C207 C208 C209 C210 28.0(4) . . . . ?
C206 C207 C210 C211 40.1(6) . . . . ?
C208 C207 C210 C211 148.0(4) . . . . ?
C206 C207 C210 C212 170.0(4) . . . . ?
C208 C207 C210 C212 -82.2(5) . . . . ?
C206 C207 C210 C209 -80.1(5) . . . . ?
C208 C207 C210 C209 27.8(4) . . . . ?
C204 C209 C210 C211 -39.2(6) . . . . ?
C208 C209 C210 C211 -149.0(5) . . . . ?
C204 C209 C210 C212 -166.1(4) . . . . ?
C208 C209 C210 C212 84.0(4) . . . . ?
C204 C209 C210 C207 82.2(4) . . . . ?
C208 C209 C210 C207 -27.6(4) . . . . ?
Nd1 C301 C302 C303 -51.1(6) . . . . ?
Nd1 C301 C302 C313 124.6(5) . . . . ?
C301 C302 C303 C304 -16.3(10) . . . . ?
C313 C302 C303 C304 168.0(6) . . . . ?
Nd1 C302 C303 C304 -69.0(6) . . . . ?
C301 C302 C303 Nd1 52.7(6) . . . . ?
C313 C302 C303 Nd1 -123.0(5) . . . . ?
C302 C303 C304 C305 13.6(11) . . . . ?
Nd1 C303 C304 C305 -54.9(6) . . . . ?
C302 C303 C304 C309 -167.4(5) . . . . ?
Nd1 C303 C304 C309 124.1(5) . . . . ?
C302 C303 C304 Nd1 68.5(6) . . . . ?
C303 C304 C305 C306 -174.4(6) . . . . ?
C309 C304 C305 C306 6.6(8) . . . . ?
Nd1 C304 C305 C306 134.3(5) . . . . ?
C303 C304 C305 Nd1 51.3(6) . . . . ?
C309 C304 C305 Nd1 -127.7(5) . . . . ?
C304 C305 C306 C307 -4.3(8) . . . . ?
Nd1 C305 C306 C307 93.6(6) . . . . ?
C305 C306 C307 C308 -46.7(6) . . . . ?
C305 C306 C307 C310 48.4(7) . . . . ?
C306 C307 C308 C309 83.3(5) . . . . ?
C310 C307 C308 C309 -27.9(4) . . . . ?
C305 C304 C309 C308 41.1(7) . . . . ?
C303 C304 C309 C308 -138.0(5) . . . . ?
Nd1 C304 C309 C308 -53.7(6) . . . . ?
C305 C304 C309 C310 -52.7(6) . . . . ?
C303 C304 C309 C310 128.2(5) . . . . ?
Nd1 C304 C309 C310 -147.5(4) . . . . ?
C307 C308 C309 C304 -81.2(5) . . . . ?
C307 C308 C309 C310 27.8(4) . . . . ?
C308 C307 C310 C311 148.5(5) . . . . ?
C306 C307 C310 C311 39.6(7) . . . . ?
C308 C307 C310 C312 -83.7(5) . . . . ?
C306 C307 C310 C312 167.5(5) . . . . ?
C308 C307 C310 C309 27.6(4) . . . . ?
C306 C307 C310 C309 -81.3(5) . . . . ?
C304 C309 C310 C311 -38.3(6) . . . . ?
C308 C309 C310 C311 -148.3(5) . . . . ?
C304 C309 C310 C312 -166.3(5) . . . . ?
C308 C309 C310 C312 83.7(5) . . . . ?
C304 C309 C310 C307 82.9(4) . . . . ?
C308 C309 C310 C307 -27.1(4) . . . . ?

_refine_diff_density_max         1.314
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_ann69
_database_code_depnum_ccdc_archive 'CCDC 1911891'
loop_
_audit_author_name
_audit_author_address
'Peter Jones'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H57 Ce'
_chemical_formula_weight         665.96

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9249(3)
_cell_length_b                   12.3230(4)
_cell_length_c                   27.7491(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3393.85(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21330
_cell_measurement_theta_min      2.6330
_cell_measurement_theta_max      29.7120

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.365
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            89141
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9808
_reflns_number_gt                9155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-2017

_refine_special_details          
;
 Coordinates of H atoms at the five "coordinated" carbon atoms of
 each ligand (Cx01, Cx03, Cx05; x = 1 - 3) were refined freely, but
 with distance restraints (SADI) for each type of hydrogen.
 Other hydrogens were included using idealised rigid methyl groups
 or a riding model.

 The compound is a pure enantiomer; the absolute configuration was
 established unambiguously by the Flack/Parsons parameter.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+2.8087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9808
_refine_ls_number_parameters     406
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.45988(2) 0.39763(2) 0.64733(2) 0.01307(6) Uani 1 1 d . . . . .
C101 C 0.6115(5) 0.5206(4) 0.58457(18) 0.0204(10) Uani 1 1 d D . . . .
H10X H 0.705(3) 0.529(5) 0.584(2) 0.025 Uiso 1 1 d D U . . .
H10Y H 0.576(5) 0.472(4) 0.5619(16) 0.025 Uiso 1 1 d D U . . .
C102 C 0.5397(5) 0.5998(4) 0.60764(14) 0.0187(7) Uani 1 1 d . . . . .
C103 C 0.3976(4) 0.6022(5) 0.61406(15) 0.0174(8) Uani 1 1 d D . . . .
H103 H 0.363(5) 0.661(3) 0.6323(17) 0.021 Uiso 1 1 d D U . . .
C104 C 0.2930(5) 0.5466(3) 0.58758(16) 0.0155(8) Uani 1 1 d . . . . .
C105 C 0.3016(5) 0.4591(4) 0.55778(17) 0.0186(9) Uani 1 1 d D . . . .
H105 H 0.381(4) 0.423(4) 0.5495(18) 0.022 Uiso 1 1 d D U . . .
C106 C 0.1797(5) 0.4248(4) 0.52831(16) 0.0202(9) Uani 1 1 d . . . . .
H10A H 0.199157 0.435020 0.493608 0.024 Uiso 1 1 calc R U . . .
H10B H 0.161304 0.346855 0.533827 0.024 Uiso 1 1 calc R U . . .
C107 C 0.0564(5) 0.4908(3) 0.54199(16) 0.0182(9) Uani 1 1 d . . . . .
H107 H -0.029252 0.469904 0.525423 0.022 Uiso 1 1 calc R U . . .
C108 C 0.0486(5) 0.4988(4) 0.59773(15) 0.0212(8) Uani 1 1 d . . . . .
H10C H -0.040762 0.520823 0.610233 0.025 Uiso 1 1 calc R U . . .
H10D H 0.083448 0.434185 0.614893 0.025 Uiso 1 1 calc R U . . .
C109 C 0.1510(4) 0.5928(4) 0.59325(15) 0.0173(8) Uani 1 1 d . . . . .
H109 H 0.141017 0.652826 0.617238 0.021 Uiso 1 1 calc R U . . .
C110 C 0.0902(4) 0.6153(4) 0.54182(16) 0.0183(8) Uani 1 1 d . . . . .
C111 C 0.1805(5) 0.6595(4) 0.50237(18) 0.0244(10) Uani 1 1 d . . . . .
H11A H 0.136212 0.650320 0.471071 0.037 Uiso 1 1 calc R U . . .
H11B H 0.266177 0.619974 0.502434 0.037 Uiso 1 1 calc R U . . .
H11C H 0.197464 0.736758 0.508119 0.037 Uiso 1 1 calc R U . . .
C112 C -0.0380(5) 0.6840(4) 0.54365(17) 0.0246(9) Uani 1 1 d . . . . .
H11D H -0.014517 0.759311 0.551206 0.037 Uiso 1 1 calc R U . . .
H11E H -0.098314 0.655505 0.568602 0.037 Uiso 1 1 calc R U . . .
H11F H -0.083443 0.681122 0.512314 0.037 Uiso 1 1 calc R U . . .
C113 C 0.6178(5) 0.6900(4) 0.63211(17) 0.0231(10) Uani 1 1 d . . . . .
H11G H 0.705235 0.662198 0.642907 0.035 Uiso 1 1 calc R U . . .
H11H H 0.566745 0.716510 0.659958 0.035 Uiso 1 1 calc R U . . .
H11I H 0.631882 0.749637 0.609294 0.035 Uiso 1 1 calc R U . . .
C201 C 0.6087(5) 0.5011(4) 0.71881(18) 0.0203(10) Uani 1 1 d D . . . .
H20X H 0.543(5) 0.554(4) 0.7133(19) 0.024 Uiso 1 1 d D U . . .
H20Y H 0.697(3) 0.527(4) 0.7195(19) 0.024 Uiso 1 1 d D U . . .
C202 C 0.5786(4) 0.4029(5) 0.74036(14) 0.0171(8) Uani 1 1 d . . . . .
C203 C 0.4497(5) 0.3538(3) 0.74355(14) 0.0157(7) Uani 1 1 d D . . . .
H203 H 0.451(6) 0.282(3) 0.7557(17) 0.019 Uiso 1 1 d D U . . .
C204 C 0.3175(4) 0.4016(4) 0.74045(14) 0.0143(7) Uani 1 1 d . . . . .
C205 C 0.2812(5) 0.5022(4) 0.72463(18) 0.0180(9) Uani 1 1 d D . . . .
H205 H 0.346(5) 0.555(4) 0.7172(19) 0.022 Uiso 1 1 d D U . . .
C206 C 0.1371(5) 0.5407(4) 0.73213(18) 0.0216(9) Uani 1 1 d . . . . .
H20A H 0.097735 0.562009 0.700744 0.026 Uiso 1 1 calc R U . . .
H20B H 0.136959 0.605274 0.753358 0.026 Uiso 1 1 calc R U . . .
C207 C 0.0509(5) 0.4512(3) 0.75487(16) 0.0188(8) Uani 1 1 d . . . . .
H207 H -0.046102 0.469857 0.760117 0.023 Uiso 1 1 calc R U . . .
C208 C 0.0774(4) 0.3457(4) 0.72621(17) 0.0196(9) Uani 1 1 d . . . . .
H20C H 0.007570 0.289122 0.730452 0.024 Uiso 1 1 calc R U . . .
H20D H 0.098509 0.357310 0.691720 0.024 Uiso 1 1 calc R U . . .
C209 C 0.2023(4) 0.3309(4) 0.75861(16) 0.0152(8) Uani 1 1 d . . . . .
H209 H 0.226336 0.254392 0.766927 0.018 Uiso 1 1 calc R U . . .
C210 C 0.1242(4) 0.3965(4) 0.79870(14) 0.0153(7) Uani 1 1 d . . . . .
C211 C 0.2046(5) 0.4667(4) 0.83362(17) 0.0205(9) Uani 1 1 d . . . . .
H21A H 0.143045 0.513817 0.851605 0.031 Uiso 1 1 calc R U . . .
H21B H 0.268821 0.511315 0.815535 0.031 Uiso 1 1 calc R U . . .
H21C H 0.253774 0.419978 0.856177 0.031 Uiso 1 1 calc R U . . .
C212 C 0.0301(5) 0.3218(4) 0.82729(16) 0.0210(9) Uani 1 1 d . . . . .
H21D H 0.083324 0.277679 0.849677 0.032 Uiso 1 1 calc R U . . .
H21E H -0.018554 0.274177 0.805002 0.032 Uiso 1 1 calc R U . . .
H21F H -0.034517 0.365812 0.845467 0.032 Uiso 1 1 calc R U . . .
C213 C 0.6942(5) 0.3363(4) 0.76022(18) 0.0211(10) Uani 1 1 d . . . . .
H21G H 0.777065 0.354237 0.742738 0.032 Uiso 1 1 calc R U . . .
H21H H 0.674247 0.258941 0.756254 0.032 Uiso 1 1 calc R U . . .
H21I H 0.706108 0.352650 0.794521 0.032 Uiso 1 1 calc R U . . .
C301 C 0.6885(5) 0.2596(4) 0.6502(2) 0.0231(9) Uani 1 1 d D . . . .
H30X H 0.637(5) 0.228(4) 0.6743(16) 0.028 Uiso 1 1 d D U . . .
H30Y H 0.778(3) 0.278(4) 0.6574(19) 0.028 Uiso 1 1 d D U . . .
C302 C 0.6520(5) 0.2564(4) 0.60275(18) 0.0206(9) Uani 1 1 d . . . . .
C303 C 0.5210(5) 0.2348(4) 0.58406(16) 0.0183(9) Uani 1 1 d D . . . .
H303 H 0.516(6) 0.237(4) 0.5501(12) 0.022 Uiso 1 1 d D U . . .
C304 C 0.4066(5) 0.1869(4) 0.60740(16) 0.0174(8) Uani 1 1 d . . . . .
C305 C 0.3839(5) 0.1678(3) 0.65512(16) 0.0200(9) Uani 1 1 d D . . . .
H305 H 0.451(5) 0.173(4) 0.6793(16) 0.024 Uiso 1 1 d D U . . .
C306 C 0.2579(5) 0.1082(4) 0.67114(15) 0.0210(8) Uani 1 1 d . . . . .
H30A H 0.208283 0.153115 0.694804 0.025 Uiso 1 1 calc R U . . .
H30B H 0.283540 0.039370 0.687095 0.025 Uiso 1 1 calc R U . . .
C307 C 0.1669(5) 0.0839(4) 0.62810(17) 0.0217(10) Uani 1 1 d . . . . .
H307 H 0.079753 0.046991 0.635797 0.026 Uiso 1 1 calc R U . . .
C308 C 0.1556(5) 0.1881(4) 0.59787(18) 0.0230(10) Uani 1 1 d . . . . .
H30C H 0.160202 0.255901 0.616915 0.028 Uiso 1 1 calc R U . . .
H30D H 0.078450 0.188906 0.575279 0.028 Uiso 1 1 calc R U . . .
C309 C 0.2912(5) 0.1542(4) 0.57456(16) 0.0189(9) Uani 1 1 d . . . . .
H309 H 0.302204 0.172980 0.539717 0.023 Uiso 1 1 calc R U . . .
C310 C 0.2494(5) 0.0336(4) 0.58568(17) 0.0225(10) Uani 1 1 d . . . . .
C311 C 0.3584(6) -0.0489(4) 0.59677(19) 0.0316(12) Uani 1 1 d . . . . .
H31A H 0.417218 -0.020648 0.622228 0.047 Uiso 1 1 calc R U . . .
H31B H 0.411736 -0.062551 0.567676 0.047 Uiso 1 1 calc R U . . .
H31C H 0.316755 -0.116729 0.607589 0.047 Uiso 1 1 calc R U . . .
C312 C 0.1570(7) -0.0129(5) 0.5467(2) 0.0373(14) Uani 1 1 d . . . . .
H31D H 0.209754 -0.027936 0.517572 0.056 Uiso 1 1 calc R U . . .
H31E H 0.086042 0.039725 0.539142 0.056 Uiso 1 1 calc R U . . .
H31F H 0.116017 -0.080348 0.558318 0.056 Uiso 1 1 calc R U . . .
C313 C 0.7584(5) 0.2871(4) 0.56603(19) 0.0260(11) Uani 1 1 d . . . . .
H31G H 0.825972 0.333834 0.581263 0.039 Uiso 1 1 calc R U . . .
H31H H 0.716035 0.325980 0.539219 0.039 Uiso 1 1 calc R U . . .
H31I H 0.802040 0.221198 0.553864 0.039 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
Ce1 C203 2.726(4) . ?
Ce1 C303 2.735(4) . ?
Ce1 C103 2.754(6) . ?
Ce1 C101 2.756(5) . ?
Ce1 C201 2.782(5) . ?
Ce1 C301 2.837(5) . ?
Ce1 C102 2.837(5) . ?
Ce1 C202 2.839(4) . ?
Ce1 C302 2.862(5) . ?
Ce1 C304 2.872(4) . ?
Ce1 C305 2.939(4) . ?
Ce1 C204 2.946(4) . ?
Ce1 C104 2.977(4) . ?
Ce1 C105 3.036(5) . ?
Ce1 C205 3.067(5) . ?
C101 C102 1.367(7) . ?
C102 C103 1.422(6) . ?
C102 C113 1.516(6) . ?
C103 C104 1.445(6) . ?
C104 C105 1.362(6) . ?
C104 C109 1.528(6) . ?
C105 C106 1.520(6) . ?
C106 C107 1.518(6) . ?
C107 C108 1.552(6) . ?
C107 C110 1.570(6) . ?
C108 C109 1.547(6) . ?
C109 C110 1.574(6) . ?
C110 C111 1.516(6) . ?
C110 C112 1.529(7) . ?
C201 C202 1.382(7) . ?
C202 C203 1.418(7) . ?
C202 C213 1.514(6) . ?
C203 C204 1.441(6) . ?
C204 C205 1.364(7) . ?
C204 C209 1.522(6) . ?
C205 C206 1.521(6) . ?
C206 C207 1.532(6) . ?
C207 C208 1.547(6) . ?
C207 C210 1.570(6) . ?
C208 C209 1.542(6) . ?
C209 C210 1.578(6) . ?
C210 C211 1.525(6) . ?
C210 C212 1.532(6) . ?
C301 C302 1.367(7) . ?
C302 C303 1.425(6) . ?
C302 C313 1.515(7) . ?
C303 C304 1.434(6) . ?
C304 C305 1.364(6) . ?
C304 C309 1.518(6) . ?
C305 C306 1.517(6) . ?
C306 C307 1.527(6) . ?
C307 C308 1.537(7) . ?
C307 C310 1.562(7) . ?
C308 C309 1.550(7) . ?
C309 C310 1.574(6) . ?
C310 C311 1.516(7) . ?
C310 C312 1.530(7) . ?

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
C203 Ce1 C303 119.44(13) . . ?
C203 Ce1 C103 120.09(12) . . ?
C303 Ce1 C103 120.41(13) . . ?
C203 Ce1 C101 138.43(15) . . ?
C303 Ce1 C101 82.92(14) . . ?
C103 Ce1 C101 53.66(14) . . ?
C203 Ce1 C201 54.00(14) . . ?
C303 Ce1 C201 132.55(15) . . ?
C103 Ce1 C201 86.48(14) . . ?
C101 Ce1 C201 84.75(15) . . ?
C203 Ce1 C301 83.29(15) . . ?
C303 Ce1 C301 53.18(14) . . ?
C103 Ce1 C301 137.52(14) . . ?
C101 Ce1 C301 84.89(15) . . ?
C201 Ce1 C301 80.21(15) . . ?
C203 Ce1 C102 124.38(12) . . ?
C303 Ce1 C102 109.47(13) . . ?
C103 Ce1 C102 29.41(12) . . ?
C101 Ce1 C102 28.25(14) . . ?
C201 Ce1 C102 74.10(14) . . ?
C301 Ce1 C102 108.30(14) . . ?
C203 Ce1 C202 29.45(14) . . ?
C303 Ce1 C202 120.56(14) . . ?
C103 Ce1 C202 112.15(14) . . ?
C101 Ce1 C202 109.59(15) . . ?
C201 Ce1 C202 28.45(15) . . ?
C301 Ce1 C202 69.87(15) . . ?
C102 Ce1 C202 102.53(14) . . ?
C203 Ce1 C302 109.12(14) . . ?
C303 Ce1 C302 29.38(13) . . ?
C103 Ce1 C302 124.11(13) . . ?
C101 Ce1 C302 72.39(15) . . ?
C201 Ce1 C302 103.48(15) . . ?
C301 Ce1 C302 27.75(15) . . ?
C102 Ce1 C302 100.37(14) . . ?
C202 Ce1 C302 97.49(13) . . ?
C203 Ce1 C304 101.06(13) . . ?
C303 Ce1 C304 29.50(13) . . ?
C103 Ce1 C304 131.05(12) . . ?
C101 Ce1 C304 110.73(14) . . ?
C201 Ce1 C304 141.91(14) . . ?
C301 Ce1 C304 67.43(13) . . ?
C102 Ce1 C304 134.07(13) . . ?
C202 Ce1 C304 116.61(15) . . ?
C302 Ce1 C304 53.58(13) . . ?
C203 Ce1 C305 74.19(13) . . ?
C303 Ce1 C305 52.90(13) . . ?
C103 Ce1 C305 148.10(13) . . ?
C101 Ce1 C305 135.78(14) . . ?
C201 Ce1 C305 121.70(14) . . ?
C301 Ce1 C305 68.01(13) . . ?
C102 Ce1 C305 161.19(12) . . ?
C202 Ce1 C305 93.54(14) . . ?
C302 Ce1 C305 67.48(13) . . ?
C304 Ce1 C305 27.12(13) . . ?
C203 Ce1 C204 29.10(13) . . ?
C303 Ce1 C204 132.98(14) . . ?
C103 Ce1 C204 99.86(14) . . ?
C101 Ce1 C204 143.83(15) . . ?
C201 Ce1 C204 67.78(13) . . ?
C301 Ce1 C204 111.64(15) . . ?
C102 Ce1 C204 117.39(14) . . ?
C202 Ce1 C204 53.21(11) . . ?
C302 Ce1 C204 135.13(14) . . ?
C304 Ce1 C204 105.37(14) . . ?
C305 Ce1 C204 80.11(14) . . ?
C203 Ce1 C104 130.31(13) . . ?
C303 Ce1 C104 102.63(13) . . ?
C103 Ce1 C104 28.87(12) . . ?
C101 Ce1 C104 67.22(13) . . ?
C201 Ce1 C104 114.19(13) . . ?
C301 Ce1 C104 146.16(15) . . ?
C102 Ce1 C104 52.96(13) . . ?
C202 Ce1 C104 136.33(13) . . ?
C302 Ce1 C104 120.32(13) . . ?
C304 Ce1 C104 103.90(13) . . ?
C305 Ce1 C104 119.50(13) . . ?
C204 Ce1 C104 102.20(13) . . ?
C203 Ce1 C105 146.30(14) . . ?
C303 Ce1 C105 76.84(13) . . ?
C103 Ce1 C105 51.79(12) . . ?
C101 Ce1 C105 68.17(14) . . ?
C201 Ce1 C105 138.07(14) . . ?
C301 Ce1 C105 125.92(14) . . ?
C102 Ce1 C105 66.91(12) . . ?
C202 Ce1 C105 162.47(13) . . ?
C302 Ce1 C105 98.19(14) . . ?
C304 Ce1 C105 79.31(13) . . ?
C305 Ce1 C105 99.65(13) . . ?
C204 Ce1 C105 117.75(13) . . ?
C104 Ce1 C105 26.16(12) . . ?
C203 Ce1 C205 51.45(13) . . ?
C303 Ce1 C205 152.34(13) . . ?
C103 Ce1 C205 73.75(12) . . ?
C101 Ce1 C205 121.77(14) . . ?
C201 Ce1 C205 67.40(13) . . ?
C301 Ce1 C205 133.99(15) . . ?
C102 Ce1 C205 93.67(13) . . ?
C202 Ce1 C205 66.07(12) . . ?
C302 Ce1 C205 160.53(13) . . ?
C304 Ce1 C205 122.91(13) . . ?
C305 Ce1 C205 101.84(13) . . ?
C204 Ce1 C205 26.12(13) . . ?
C104 Ce1 C205 78.96(13) . . ?
C105 Ce1 C205 99.70(13) . . ?
C102 C101 Ce1 79.2(3) . . ?
C101 C102 C103 126.2(5) . . ?
C101 C102 C113 117.8(5) . . ?
C103 C102 C113 115.9(5) . . ?
C101 C102 Ce1 72.6(3) . . ?
C103 C102 Ce1 72.1(3) . . ?
C113 C102 Ce1 127.8(3) . . ?
C102 C103 C104 129.8(5) . . ?
C102 C103 Ce1 78.5(3) . . ?
C104 C103 Ce1 84.2(3) . . ?
C105 C104 C103 129.7(4) . . ?
C105 C104 C109 114.6(4) . . ?
C103 C104 C109 115.7(4) . . ?
C105 C104 Ce1 79.3(3) . . ?
C103 C104 Ce1 67.0(3) . . ?
C109 C104 Ce1 133.3(3) . . ?
C104 C105 C106 119.8(4) . . ?
C104 C105 Ce1 74.5(3) . . ?
C106 C105 Ce1 141.5(3) . . ?
C107 C106 C105 111.0(4) . . ?
C106 C107 C108 108.9(4) . . ?
C106 C107 C110 110.5(4) . . ?
C108 C107 C110 87.3(3) . . ?
C109 C108 C107 86.2(3) . . ?
C104 C109 C108 109.6(4) . . ?
C104 C109 C110 109.0(4) . . ?
C108 C109 C110 87.3(3) . . ?
C111 C110 C112 108.5(4) . . ?
C111 C110 C107 118.7(4) . . ?
C112 C110 C107 111.3(4) . . ?
C111 C110 C109 119.4(4) . . ?
C112 C110 C109 112.7(4) . . ?
C107 C110 C109 84.7(3) . . ?
C202 C201 Ce1 78.0(3) . . ?
C201 C202 C203 126.5(4) . . ?
C201 C202 C213 117.9(4) . . ?
C203 C202 C213 115.4(4) . . ?
C201 C202 Ce1 73.5(3) . . ?
C203 C202 Ce1 70.9(2) . . ?
C213 C202 Ce1 129.3(3) . . ?
C202 C203 C204 130.1(4) . . ?
C202 C203 Ce1 79.7(2) . . ?
C204 C203 Ce1 83.9(2) . . ?
C205 C204 C203 129.1(4) . . ?
C205 C204 C209 115.4(4) . . ?
C203 C204 C209 115.5(4) . . ?
C205 C204 Ce1 81.9(3) . . ?
C203 C204 Ce1 67.0(2) . . ?
C209 C204 Ce1 129.9(3) . . ?
C204 C205 C206 119.2(4) . . ?
C204 C205 Ce1 72.0(3) . . ?
C206 C205 Ce1 140.4(3) . . ?
C205 C206 C207 110.9(4) . . ?
C206 C207 C208 107.4(4) . . ?
C206 C207 C210 111.7(4) . . ?
C208 C207 C210 87.6(3) . . ?
C209 C208 C207 86.3(3) . . ?
C204 C209 C208 110.1(4) . . ?
C204 C209 C210 108.0(4) . . ?
C208 C209 C210 87.5(3) . . ?
C211 C210 C212 109.3(3) . . ?
C211 C210 C207 119.4(4) . . ?
C212 C210 C207 112.1(4) . . ?
C211 C210 C209 118.7(3) . . ?
C212 C210 C209 110.9(4) . . ?
C207 C210 C209 84.4(3) . . ?
C302 C301 Ce1 77.2(3) . . ?
C301 C302 C303 126.7(4) . . ?
C301 C302 C313 117.1(4) . . ?
C303 C302 C313 116.0(4) . . ?
C301 C302 Ce1 75.1(3) . . ?
C303 C302 Ce1 70.3(2) . . ?
C313 C302 Ce1 127.1(3) . . ?
C302 C303 C304 129.4(4) . . ?
C302 C303 Ce1 80.3(3) . . ?
C304 C303 Ce1 80.6(3) . . ?
C305 C304 C303 129.8(4) . . ?
C305 C304 C309 114.3(4) . . ?
C303 C304 C309 115.8(4) . . ?
C305 C304 Ce1 79.2(3) . . ?
C303 C304 Ce1 69.9(2) . . ?
C309 C304 Ce1 127.6(3) . . ?
C304 C305 C306 120.3(4) . . ?
C304 C305 Ce1 73.7(3) . . ?
C306 C305 Ce1 134.4(3) . . ?
C305 C306 C307 110.7(4) . . ?
C306 C307 C308 107.8(4) . . ?
C306 C307 C310 110.9(4) . . ?
C308 C307 C310 87.6(4) . . ?
C307 C308 C309 86.6(4) . . ?
C304 C309 C308 109.5(4) . . ?
C304 C309 C310 109.4(4) . . ?
C308 C309 C310 86.8(4) . . ?
C311 C310 C312 108.7(4) . . ?
C311 C310 C307 119.1(4) . . ?
C312 C310 C307 111.5(4) . . ?
C311 C310 C309 119.0(4) . . ?
C312 C310 C309 111.9(4) . . ?
C307 C310 C309 84.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 C101 C102 C103 -51.0(5) . . . . ?
Ce1 C101 C102 C113 124.1(4) . . . . ?
C101 C102 C103 C104 -21.1(9) . . . . ?
C113 C102 C103 C104 163.7(5) . . . . ?
Ce1 C102 C103 C104 -72.3(5) . . . . ?
C101 C102 C103 Ce1 51.2(5) . . . . ?
C113 C102 C103 Ce1 -124.0(4) . . . . ?
C102 C103 C104 C105 17.7(9) . . . . ?
Ce1 C103 C104 C105 -52.1(5) . . . . ?
C102 C103 C104 C109 -161.7(5) . . . . ?
Ce1 C103 C104 C109 128.5(3) . . . . ?
C102 C103 C104 Ce1 69.8(6) . . . . ?
C103 C104 C105 C106 -171.3(4) . . . . ?
C109 C104 C105 C106 8.1(6) . . . . ?
Ce1 C104 C105 C106 141.0(4) . . . . ?
C103 C104 C105 Ce1 47.6(5) . . . . ?
C109 C104 C105 Ce1 -132.9(4) . . . . ?
C104 C105 C106 C107 -6.6(6) . . . . ?
Ce1 C105 C106 C107 96.5(5) . . . . ?
C105 C106 C107 C108 -44.5(5) . . . . ?
C105 C106 C107 C110 49.7(5) . . . . ?
C106 C107 C108 C109 82.2(4) . . . . ?
C110 C107 C108 C109 -28.5(3) . . . . ?
C105 C104 C109 C108 41.4(5) . . . . ?
C103 C104 C109 C108 -139.1(4) . . . . ?
Ce1 C104 C109 C108 -57.2(5) . . . . ?
C105 C104 C109 C110 -52.6(5) . . . . ?
C103 C104 C109 C110 126.9(4) . . . . ?
Ce1 C104 C109 C110 -151.2(3) . . . . ?
C107 C108 C109 C104 -80.8(4) . . . . ?
C107 C108 C109 C110 28.4(3) . . . . ?
C106 C107 C110 C111 39.6(5) . . . . ?
C108 C107 C110 C111 148.8(4) . . . . ?
C106 C107 C110 C112 166.6(4) . . . . ?
C108 C107 C110 C112 -84.3(4) . . . . ?
C106 C107 C110 C109 -81.1(4) . . . . ?
C108 C107 C110 C109 28.0(3) . . . . ?
C104 C109 C110 C111 -38.4(6) . . . . ?
C108 C109 C110 C111 -148.2(4) . . . . ?
C104 C109 C110 C112 -167.5(4) . . . . ?
C108 C109 C110 C112 82.7(4) . . . . ?
C104 C109 C110 C107 81.7(4) . . . . ?
C108 C109 C110 C107 -28.1(3) . . . . ?
Ce1 C201 C202 C203 -49.9(4) . . . . ?
Ce1 C201 C202 C213 126.2(4) . . . . ?
C201 C202 C203 C204 -22.0(7) . . . . ?
C213 C202 C203 C204 161.8(5) . . . . ?
Ce1 C202 C203 C204 -72.9(4) . . . . ?
C201 C202 C203 Ce1 50.9(4) . . . . ?
C213 C202 C203 Ce1 -125.2(4) . . . . ?
C202 C203 C204 C205 13.9(7) . . . . ?
Ce1 C203 C204 C205 -57.1(5) . . . . ?
C202 C203 C204 C209 -164.3(4) . . . . ?
Ce1 C203 C204 C209 124.7(3) . . . . ?
C202 C203 C204 Ce1 71.1(4) . . . . ?
C203 C204 C205 C206 -170.4(4) . . . . ?
C209 C204 C205 C206 7.8(6) . . . . ?
Ce1 C204 C205 C206 138.3(4) . . . . ?
C203 C204 C205 Ce1 51.3(4) . . . . ?
C209 C204 C205 Ce1 -130.5(4) . . . . ?
C204 C205 C206 C207 -3.6(6) . . . . ?
Ce1 C205 C206 C207 93.2(5) . . . . ?
C205 C206 C207 C208 -47.8(5) . . . . ?
C205 C206 C207 C210 46.6(5) . . . . ?
C206 C207 C208 C209 83.7(4) . . . . ?
C210 C207 C208 C209 -28.3(3) . . . . ?
C205 C204 C209 C208 39.6(5) . . . . ?
C203 C204 C209 C208 -141.9(4) . . . . ?
Ce1 C204 C209 C208 -61.5(5) . . . . ?
C205 C204 C209 C210 -54.4(5) . . . . ?
C203 C204 C209 C210 124.1(4) . . . . ?
Ce1 C204 C209 C210 -155.5(3) . . . . ?
C207 C208 C209 C204 -80.1(4) . . . . ?
C207 C208 C209 C210 28.2(3) . . . . ?
C206 C207 C210 C211 39.9(5) . . . . ?
C208 C207 C210 C211 147.6(4) . . . . ?
C206 C207 C210 C212 169.6(4) . . . . ?
C208 C207 C210 C212 -82.6(4) . . . . ?
C206 C207 C210 C209 -80.0(4) . . . . ?
C208 C207 C210 C209 27.7(3) . . . . ?
C204 C209 C210 C211 -38.1(5) . . . . ?
C208 C209 C210 C211 -148.4(4) . . . . ?
C204 C209 C210 C212 -165.9(4) . . . . ?
C208 C209 C210 C212 83.8(4) . . . . ?
C204 C209 C210 C207 82.5(4) . . . . ?
C208 C209 C210 C207 -27.8(3) . . . . ?
Ce1 C301 C302 C303 -50.7(5) . . . . ?
Ce1 C301 C302 C313 124.4(4) . . . . ?
C301 C302 C303 C304 -16.6(8) . . . . ?
C313 C302 C303 C304 168.3(5) . . . . ?
Ce1 C302 C303 C304 -69.1(5) . . . . ?
C301 C302 C303 Ce1 52.6(5) . . . . ?
C313 C302 C303 Ce1 -122.6(4) . . . . ?
C302 C303 C304 C305 13.4(8) . . . . ?
Ce1 C303 C304 C305 -55.6(5) . . . . ?
C302 C303 C304 C309 -168.0(4) . . . . ?
Ce1 C303 C304 C309 123.0(4) . . . . ?
C302 C303 C304 Ce1 69.0(5) . . . . ?
C303 C304 C305 C306 -175.6(5) . . . . ?
C309 C304 C305 C306 5.8(6) . . . . ?
Ce1 C304 C305 C306 132.3(4) . . . . ?
C303 C304 C305 Ce1 52.1(5) . . . . ?
C309 C304 C305 Ce1 -126.5(4) . . . . ?
C304 C305 C306 C307 -3.7(6) . . . . ?
Ce1 C305 C306 C307 93.1(5) . . . . ?
C305 C306 C307 C308 -46.5(5) . . . . ?
C305 C306 C307 C310 47.8(5) . . . . ?
C306 C307 C308 C309 83.0(4) . . . . ?
C310 C307 C308 C309 -28.2(3) . . . . ?
C305 C304 C309 C308 41.9(5) . . . . ?
C303 C304 C309 C308 -136.9(4) . . . . ?
Ce1 C304 C309 C308 -53.2(5) . . . . ?
C305 C304 C309 C310 -51.6(5) . . . . ?
C303 C304 C309 C310 129.6(4) . . . . ?
Ce1 C304 C309 C310 -146.7(3) . . . . ?
C307 C308 C309 C304 -81.4(4) . . . . ?
C307 C308 C309 C310 28.0(3) . . . . ?
C306 C307 C310 C311 40.2(6) . . . . ?
C308 C307 C310 C311 148.4(4) . . . . ?
C306 C307 C310 C312 168.1(4) . . . . ?
C308 C307 C310 C312 -83.8(4) . . . . ?
C306 C307 C310 C309 -80.3(4) . . . . ?
C308 C307 C310 C309 27.8(3) . . . . ?
C304 C309 C310 C311 -38.7(6) . . . . ?
C308 C309 C310 C311 -148.2(4) . . . . ?
C304 C309 C310 C312 -166.9(5) . . . . ?
C308 C309 C310 C312 83.6(5) . . . . ?
C304 C309 C310 C307 81.9(4) . . . . ?
C308 C309 C310 C307 -27.6(3) . . . . ?

_refine_diff_density_max         2.087
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_ann67
_database_code_depnum_ccdc_archive 'CCDC 1911892'
loop_
_audit_author_name
_audit_author_address
'Peter Jones'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H57 Pr'
_chemical_formula_weight         666.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4762(3)
_cell_length_b                   18.0442(7)
_cell_length_c                   19.7324(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.142(3)
_cell_angle_gamma                90
_cell_volume                     3347.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17227
_cell_measurement_theta_min      2.4300
_cell_measurement_theta_max      29.3750

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.480
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            154014
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         30.891
_diffrn_reflns_theta_full        30.500
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             19885
_reflns_number_gt                16814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.949

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Coordinates of H atoms at the five "coordinated" carbon atoms of
 each ligand (Cx01, Cx03, Cx05; x = 1 - 6) were refined freely, but
 with distance restraints (SADI) for each type of hydrogen.
 Other hydrogens were therefore included
 using idealised methyl groups or a riding model.

 The U values are uniformly low, even for a low T structure.

 The compound is a pure enantiomer; the absolute configuration was
 established unambiguously by the Flack/Parsons parameter.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         19885
_refine_ls_number_parameters     813
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.76469(3) 0.20569(2) 0.67805(2) 0.01260(6) Uani 1 1 d . . . . .
C101 C 0.4928(6) 0.1718(3) 0.7094(3) 0.0202(12) Uani 1 1 d D . . . .
H10X H 0.483(6) 0.2215(14) 0.715(3) 0.024 Uiso 1 1 d D U . . .
H10Y H 0.470(5) 0.139(2) 0.742(2) 0.024 Uiso 1 1 d D U . . .
C102 C 0.4892(5) 0.1475(3) 0.6427(3) 0.0187(12) Uani 1 1 d . . . . .
C103 C 0.5274(5) 0.1890(3) 0.5867(3) 0.0156(11) Uani 1 1 d D . . . .
H103 H 0.531(5) 0.162(3) 0.5495(19) 0.019 Uiso 1 1 d D U . . .
C104 C 0.5446(5) 0.2677(3) 0.5793(2) 0.0161(10) Uani 1 1 d . . . . .
C105 C 0.5398(5) 0.3233(3) 0.6258(3) 0.0173(11) Uani 1 1 d D . . . .
H105 H 0.519(5) 0.315(3) 0.6701(17) 0.021 Uiso 1 1 d D U . . .
C106 C 0.5462(5) 0.4033(3) 0.6048(2) 0.0173(10) Uani 1 1 d . . . . .
H10A H 0.625915 0.428109 0.633194 0.021 Uiso 1 1 calc R U . . .
H10B H 0.456899 0.428462 0.612778 0.021 Uiso 1 1 calc R U . . .
C107 C 0.5666(5) 0.4099(3) 0.5303(2) 0.0167(10) Uani 1 1 d . . . . .
H107 H 0.574955 0.461648 0.513001 0.020 Uiso 1 1 calc R U . . .
C108 C 0.6866(5) 0.3566(3) 0.5164(3) 0.0194(11) Uani 1 1 d . . . . .
H10C H 0.761369 0.349756 0.555617 0.023 Uiso 1 1 calc R U . . .
H10D H 0.728277 0.367227 0.473822 0.023 Uiso 1 1 calc R U . . .
C109 C 0.5705(5) 0.2952(3) 0.5091(3) 0.0172(11) Uani 1 1 d . . . . .
H109 H 0.582040 0.255777 0.474603 0.021 Uiso 1 1 calc R U . . .
C110 C 0.4615(5) 0.3586(3) 0.4849(3) 0.0181(11) Uani 1 1 d . . . . .
C111 C 0.3096(5) 0.3535(3) 0.5011(3) 0.0231(12) Uani 1 1 d . . . . .
H11A H 0.264662 0.402387 0.495661 0.035 Uiso 1 1 calc R U . . .
H11B H 0.309312 0.336422 0.548189 0.035 Uiso 1 1 calc R U . . .
H11C H 0.256590 0.318280 0.469734 0.035 Uiso 1 1 calc R U . . .
C112 C 0.4590(6) 0.3743(3) 0.4086(3) 0.0244(12) Uani 1 1 d . . . . .
H11D H 0.402536 0.418993 0.396511 0.037 Uiso 1 1 calc R U . . .
H11E H 0.416465 0.332155 0.382254 0.037 Uiso 1 1 calc R U . . .
H11F H 0.556386 0.381967 0.398176 0.037 Uiso 1 1 calc R U . . .
C113 C 0.4551(6) 0.0669(3) 0.6289(3) 0.0274(14) Uani 1 1 d . . . . .
H11G H 0.487064 0.037618 0.669767 0.041 Uiso 1 1 calc R U . . .
H11H H 0.503794 0.049689 0.590815 0.041 Uiso 1 1 calc R U . . .
H11I H 0.352146 0.060950 0.617111 0.041 Uiso 1 1 calc R U . . .
C201 C 0.7895(5) 0.2107(4) 0.8201(2) 0.0214(11) Uani 1 1 d D . . . .
H20X H 0.745(5) 0.182(3) 0.850(2) 0.026 Uiso 1 1 d D U . . .
H20Y H 0.880(3) 0.194(3) 0.819(3) 0.026 Uiso 1 1 d D U . . .
C202 C 0.7387(5) 0.2792(3) 0.8017(3) 0.0210(12) Uani 1 1 d . . . . .
C203 C 0.7908(5) 0.3286(3) 0.7554(3) 0.0163(11) Uani 1 1 d D . . . .
H203 H 0.740(5) 0.369(2) 0.746(3) 0.020 Uiso 1 1 d D U . . .
C204 C 0.9275(5) 0.3307(3) 0.7310(3) 0.0144(11) Uani 1 1 d . . . . .
C205 C 1.0374(5) 0.2819(3) 0.7435(3) 0.0172(11) Uani 1 1 d D . . . .
H205 H 1.035(5) 0.242(2) 0.774(2) 0.021 Uiso 1 1 d D U . . .
C206 C 1.1817(5) 0.3004(3) 0.7228(3) 0.0201(12) Uani 1 1 d . . . . .
H20A H 1.212438 0.260014 0.693950 0.024 Uiso 1 1 calc R U . . .
H20B H 1.252230 0.304483 0.764045 0.024 Uiso 1 1 calc R U . . .
C207 C 1.1755(5) 0.3732(3) 0.6833(3) 0.0177(11) Uani 1 1 d . . . . .
H207 H 1.266185 0.388546 0.666256 0.021 Uiso 1 1 calc R U . . .
C208 C 1.0438(5) 0.3701(3) 0.6288(3) 0.0208(11) Uani 1 1 d . . . . .
H20C H 1.019370 0.319706 0.611131 0.025 Uiso 1 1 calc R U . . .
H20D H 1.045450 0.406209 0.591128 0.025 Uiso 1 1 calc R U . . .
C209 C 0.9579(5) 0.3958(3) 0.6865(3) 0.0146(10) Uani 1 1 d . . . . .
H209 H 0.875496 0.429276 0.672095 0.018 Uiso 1 1 calc R U . . .
C210 C 1.0979(5) 0.4352(3) 0.7203(3) 0.0179(11) Uani 1 1 d . . . . .
C211 C 1.1218(6) 0.4407(3) 0.7975(3) 0.0216(12) Uani 1 1 d . . . . .
H21A H 1.217246 0.460223 0.811991 0.032 Uiso 1 1 calc R U . . .
H21B H 1.112781 0.391363 0.817356 0.032 Uiso 1 1 calc R U . . .
H21C H 1.050707 0.473942 0.813115 0.032 Uiso 1 1 calc R U . . .
C212 C 1.1125(6) 0.5118(3) 0.6896(3) 0.0275(13) Uani 1 1 d . . . . .
H21D H 1.034478 0.543520 0.700540 0.041 Uiso 1 1 calc R U . . .
H21E H 1.108939 0.507561 0.639891 0.041 Uiso 1 1 calc R U . . .
H21F H 1.203584 0.533746 0.708552 0.041 Uiso 1 1 calc R U . . .
C213 C 0.5994(6) 0.3035(4) 0.8271(3) 0.0313(14) Uani 1 1 d . . . . .
H21G H 0.549820 0.259977 0.842090 0.047 Uiso 1 1 calc R U . . .
H21H H 0.538937 0.328342 0.790035 0.047 Uiso 1 1 calc R U . . .
H21I H 0.620554 0.337856 0.865543 0.047 Uiso 1 1 calc R U . . .
C301 C 0.8095(6) 0.0586(3) 0.7135(3) 0.0198(11) Uani 1 1 d D . . . .
H30X H 0.750(5) 0.053(3) 0.6738(17) 0.024 Uiso 1 1 d D U . . .
H30Y H 0.772(5) 0.034(3) 0.749(2) 0.024 Uiso 1 1 d D U . . .
C302 C 0.9460(5) 0.0856(3) 0.7151(3) 0.0161(11) Uani 1 1 d . . . . .
C303 C 1.0014(5) 0.1243(3) 0.6626(3) 0.0144(10) Uani 1 1 d D . . . .
H303 H 1.091(3) 0.138(3) 0.670(3) 0.017 Uiso 1 1 d D U . . .
C304 C 0.9502(5) 0.1298(3) 0.5909(3) 0.0155(10) Uani 1 1 d . . . . .
C305 C 0.8254(5) 0.1048(3) 0.5570(3) 0.0169(10) Uani 1 1 d D . . . .
H305 H 0.763(5) 0.073(2) 0.574(3) 0.020 Uiso 1 1 d D U . . .
C306 C 0.7989(5) 0.1093(3) 0.4801(2) 0.0174(11) Uani 1 1 d . . . . .
H30A H 0.710187 0.137284 0.466197 0.021 Uiso 1 1 calc R U . . .
H30B H 0.786865 0.058708 0.460746 0.021 Uiso 1 1 calc R U . . .
C307 C 0.9227(5) 0.1475(3) 0.4521(2) 0.0183(11) Uani 1 1 d . . . . .
H307 H 0.911646 0.154126 0.401362 0.022 Uiso 1 1 calc R U . . .
C308 C 0.9592(5) 0.2182(3) 0.4941(2) 0.0187(11) Uani 1 1 d . . . . .
H30C H 0.876817 0.241720 0.511786 0.022 Uiso 1 1 calc R U . . .
H30D H 1.015867 0.254819 0.471691 0.022 Uiso 1 1 calc R U . . .
C309 C 1.0486(5) 0.1669(3) 0.5462(2) 0.0174(11) Uani 1 1 d . . . . .
H309 H 1.137159 0.189264 0.570686 0.021 Uiso 1 1 calc R U . . .
C310 C 1.0699(5) 0.1149(3) 0.4845(3) 0.0171(11) Uani 1 1 d . . . . .
C311 C 1.0832(5) 0.0319(3) 0.4977(3) 0.0218(12) Uani 1 1 d . . . . .
H31A H 1.095775 0.006284 0.455125 0.033 Uiso 1 1 calc R U . . .
H31B H 0.996837 0.013757 0.514854 0.033 Uiso 1 1 calc R U . . .
H31C H 1.165630 0.022324 0.531783 0.033 Uiso 1 1 calc R U . . .
C312 C 1.1928(6) 0.1394(3) 0.4465(3) 0.0258(13) Uani 1 1 d . . . . .
H31D H 1.283314 0.125876 0.473263 0.039 Uiso 1 1 calc R U . . .
H31E H 1.188941 0.193186 0.439940 0.039 Uiso 1 1 calc R U . . .
H31F H 1.185137 0.114727 0.401941 0.039 Uiso 1 1 calc R U . . .
C313 C 1.0454(6) 0.0792(3) 0.7820(3) 0.0217(12) Uani 1 1 d . . . . .
H31G H 0.988947 0.077377 0.820405 0.033 Uiso 1 1 calc R U . . .
H31H H 1.108674 0.122353 0.787167 0.033 Uiso 1 1 calc R U . . .
H31I H 1.102194 0.033916 0.781494 0.033 Uiso 1 1 calc R U . . .
Pr2 Pr 0.11028(3) 0.25843(2) 0.07403(2) 0.01311(6) Uani 1 1 d . . . . .
C401 C 0.1082(6) 0.3010(3) -0.0599(3) 0.0215(12) Uani 1 1 d D . . . .
H40X H 0.057(5) 0.273(3) -0.093(2) 0.026 Uiso 1 1 d D U . . .
H40Y H 0.078(6) 0.3462(19) -0.044(3) 0.026 Uiso 1 1 d D U . . .
C402 C 0.2480(5) 0.2807(3) -0.0419(2) 0.0193(11) Uani 1 1 d . . . . .
C403 C 0.3401(5) 0.3070(3) 0.0150(3) 0.0170(10) Uani 1 1 d D . . . .
H403 H 0.424(4) 0.286(3) 0.018(3) 0.020 Uiso 1 1 d D U . . .
C404 C 0.3262(5) 0.3713(3) 0.0564(2) 0.0150(10) Uani 1 1 d . . . . .
C405 C 0.2123(5) 0.4168(3) 0.0581(3) 0.0197(11) Uani 1 1 d D . . . .
H405 H 0.129(4) 0.413(3) 0.027(2) 0.024 Uiso 1 1 d D U . . .
C406 C 0.2228(5) 0.4855(3) 0.1010(3) 0.0189(11) Uani 1 1 d . . . . .
H40A H 0.149870 0.483976 0.132820 0.023 Uiso 1 1 calc R U . . .
H40B H 0.203657 0.529436 0.071174 0.023 Uiso 1 1 calc R U . . .
C407 C 0.3702(5) 0.4928(3) 0.1418(3) 0.0181(11) Uani 1 1 d . . . . .
H407 H 0.384996 0.536911 0.172574 0.022 Uiso 1 1 calc R U . . .
C408 C 0.4077(5) 0.4164(3) 0.1757(3) 0.0189(11) Uani 1 1 d . . . . .
H40C H 0.324657 0.388435 0.187965 0.023 Uiso 1 1 calc R U . . .
H40D H 0.485387 0.418070 0.214163 0.023 Uiso 1 1 calc R U . . .
C409 C 0.4562(5) 0.3937(3) 0.1060(3) 0.0169(11) Uani 1 1 d . . . . .
H409 H 0.539785 0.359540 0.108377 0.020 Uiso 1 1 calc R U . . .
C410 C 0.4880(5) 0.4783(3) 0.0947(3) 0.0181(11) Uani 1 1 d . . . . .
C411 C 0.6334(5) 0.5014(3) 0.1306(3) 0.0240(12) Uani 1 1 d . . . . .
H41A H 0.640364 0.555572 0.131315 0.036 Uiso 1 1 calc R U . . .
H41B H 0.708185 0.480838 0.105993 0.036 Uiso 1 1 calc R U . . .
H41C H 0.645104 0.482524 0.177537 0.036 Uiso 1 1 calc R U . . .
C412 C 0.4686(6) 0.5111(3) 0.0233(3) 0.0226(12) Uani 1 1 d . . . . .
H41D H 0.459540 0.565028 0.026210 0.034 Uiso 1 1 calc R U . . .
H41E H 0.382489 0.490497 -0.002567 0.034 Uiso 1 1 calc R U . . .
H41F H 0.551238 0.498761 0.000123 0.034 Uiso 1 1 calc R U . . .
C413 C 0.3051(6) 0.2184(3) -0.0825(3) 0.0279(14) Uani 1 1 d . . . . .
H41G H 0.227912 0.184004 -0.098072 0.042 Uiso 1 1 calc R U . . .
H41H H 0.380162 0.191949 -0.053465 0.042 Uiso 1 1 calc R U . . .
H41I H 0.344247 0.239183 -0.122085 0.042 Uiso 1 1 calc R U . . .
C501 C -0.1798(5) 0.2616(4) 0.0266(3) 0.0223(11) Uani 1 1 d D . . . .
H50X H -0.214(5) 0.253(3) -0.0191(14) 0.027 Uiso 1 1 d D U . . .
H50Y H -0.190(5) 0.224(2) 0.057(2) 0.027 Uiso 1 1 d D U . . .
C502 C -0.1508(5) 0.3326(3) 0.0448(3) 0.0182(12) Uani 1 1 d . . . . .
C503 C -0.0852(5) 0.3589(3) 0.1079(3) 0.0161(10) Uani 1 1 d D . . . .
H503 H -0.075(5) 0.4082(16) 0.110(3) 0.019 Uiso 1 1 d D U . . .
C504 C -0.0576(5) 0.3217(3) 0.1728(2) 0.0156(10) Uani 1 1 d . . . . .
C505 C -0.0796(5) 0.2493(3) 0.1881(2) 0.0176(11) Uani 1 1 d D . . . .
H505 H -0.135(5) 0.216(2) 0.160(2) 0.021 Uiso 1 1 d D U . . .
C506 C -0.0496(5) 0.2225(3) 0.2610(2) 0.0186(11) Uani 1 1 d . . . . .
H50A H 0.017127 0.180096 0.263188 0.022 Uiso 1 1 calc R U . . .
H50B H -0.139102 0.205172 0.276762 0.022 Uiso 1 1 calc R U . . .
C507 C 0.0141(5) 0.2836(3) 0.3075(2) 0.0166(10) Uani 1 1 d . . . . .
H507 H 0.041990 0.269013 0.356261 0.020 Uiso 1 1 calc R U . . .
C508 C 0.1310(5) 0.3235(3) 0.2727(3) 0.0191(11) Uani 1 1 d . . . . .
H50C H 0.197528 0.353610 0.304078 0.023 Uiso 1 1 calc R U . . .
H50D H 0.182622 0.290893 0.243736 0.023 Uiso 1 1 calc R U . . .
C509 C 0.0084(5) 0.3681(3) 0.2330(2) 0.0146(10) Uani 1 1 d . . . . .
H509 H 0.030295 0.420792 0.222522 0.018 Uiso 1 1 calc R U . . .
C510 C -0.0754(5) 0.3555(3) 0.2964(3) 0.0186(11) Uani 1 1 d . . . . .
C511 C -0.0358(6) 0.4119(3) 0.3535(3) 0.0261(13) Uani 1 1 d . . . . .
H51A H -0.082605 0.459250 0.341051 0.039 Uiso 1 1 calc R U . . .
H51B H 0.067535 0.418956 0.360085 0.039 Uiso 1 1 calc R U . . .
H51C H -0.066987 0.393586 0.395989 0.039 Uiso 1 1 calc R U . . .
C512 C -0.2365(6) 0.3489(3) 0.2852(3) 0.0242(12) Uani 1 1 d . . . . .
H51D H -0.268810 0.320794 0.322893 0.036 Uiso 1 1 calc R U . . .
H51E H -0.265608 0.323027 0.242022 0.036 Uiso 1 1 calc R U . . .
H51F H -0.278892 0.398455 0.283419 0.036 Uiso 1 1 calc R U . . .
C513 C -0.1821(6) 0.3915(3) -0.0114(3) 0.0282(14) Uani 1 1 d . . . . .
H51G H -0.171159 0.369484 -0.055890 0.042 Uiso 1 1 calc R U . . .
H51H H -0.115450 0.432875 -0.002438 0.042 Uiso 1 1 calc R U . . .
H51I H -0.279697 0.409630 -0.011825 0.042 Uiso 1 1 calc R U . . .
C601 C 0.0733(6) 0.1238(3) 0.0047(3) 0.0206(12) Uani 1 1 d D . . . .
H60X H 0.007(4) 0.119(3) -0.0335(19) 0.025 Uiso 1 1 d D U . . .
H60Y H 0.167(3) 0.130(3) -0.001(3) 0.026(16) Uiso 1 1 d D . . . .
C602 C 0.0355(5) 0.1077(3) 0.0683(3) 0.0167(11) Uani 1 1 d . . . . .
C603 C 0.1176(5) 0.1220(3) 0.1316(3) 0.0153(10) Uani 1 1 d D . . . .
H603 H 0.075(5) 0.111(3) 0.167(2) 0.018 Uiso 1 1 d D U . . .
C604 C 0.2680(5) 0.1392(3) 0.1460(3) 0.0155(10) Uani 1 1 d . . . . .
C605 C 0.3660(6) 0.1444(3) 0.1020(3) 0.0209(12) Uani 1 1 d D . . . .
H605 H 0.346(5) 0.128(3) 0.0571(16) 0.011(13) Uiso 1 1 d D . . . .
C606 C 0.5228(5) 0.1532(3) 0.1298(3) 0.0250(13) Uani 1 1 d . . . . .
H60A H 0.576275 0.109038 0.117570 0.030 Uiso 1 1 calc R U . . .
H60B H 0.562271 0.197114 0.108650 0.030 Uiso 1 1 calc R U . . .
C607 C 0.5406(5) 0.1623(3) 0.2069(3) 0.0235(12) Uani 1 1 d . . . . .
H607 H 0.640203 0.171332 0.228632 0.028 Uiso 1 1 calc R U . . .
C608 C 0.4302(5) 0.2193(3) 0.2242(3) 0.0245(13) Uani 1 1 d . . . . .
H60C H 0.406282 0.257585 0.188686 0.029 Uiso 1 1 calc R U . . .
H60D H 0.451164 0.241689 0.270170 0.029 Uiso 1 1 calc R U . . .
C609 C 0.3246(5) 0.1530(3) 0.2204(3) 0.0172(11) Uani 1 1 d . . . . .
H609 H 0.251534 0.154968 0.252806 0.021 Uiso 1 1 calc R U . . .
C610 C 0.4563(5) 0.1025(3) 0.2424(3) 0.0209(11) Uani 1 1 d . . . . .
C611 C 0.4937(6) 0.1014(4) 0.3203(3) 0.0316(14) Uani 1 1 d . . . . .
H61A H 0.418842 0.075404 0.340911 0.047 Uiso 1 1 calc R U . . .
H61B H 0.501574 0.152368 0.337475 0.047 Uiso 1 1 calc R U . . .
H61C H 0.584512 0.075730 0.332219 0.047 Uiso 1 1 calc R U . . .
C612 C 0.4516(6) 0.0232(3) 0.2163(3) 0.0285(13) Uani 1 1 d . . . . .
H61D H 0.544155 -0.000473 0.229264 0.043 Uiso 1 1 calc R U . . .
H61E H 0.429765 0.023210 0.166422 0.043 Uiso 1 1 calc R U . . .
H61F H 0.377901 -0.004421 0.236320 0.043 Uiso 1 1 calc R U . . .
C613 C -0.1130(5) 0.0788(3) 0.0715(3) 0.0226(12) Uani 1 1 d . . . . .
H61G H -0.112773 0.024562 0.068440 0.034 Uiso 1 1 calc R U . . .
H61H H -0.177403 0.099152 0.033329 0.034 Uiso 1 1 calc R U . . .
H61I H -0.145254 0.093819 0.114741 0.034 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.

 Non-bonded distances:
    3.0915 (0.0051)  Pr1 - C105
    3.0678 (0.0051)  Pr1 - C205
    3.1129 (0.0050)  Pr1 - C305
    3.0451 (0.0053)  Pr2 - C405
    3.0562 (0.0045)  Pr2 - C505
    3.1746 (0.0055)  Pr2 - C605
;

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 C203 2.686(5) . ?
Pr1 C103 2.719(5) . ?
Pr1 C303 2.729(5) . ?
Pr1 C301 2.765(5) . ?
Pr1 C201 2.784(5) . ?
Pr1 C101 2.791(5) . ?
Pr1 C302 2.806(5) . ?
Pr1 C202 2.814(5) . ?
Pr1 C102 2.820(5) . ?
Pr1 C204 2.856(5) . ?
Pr1 C104 2.896(4) . ?
Pr1 C304 2.944(5) . ?
C101 C102 1.384(8) . ?
C102 C103 1.419(7) . ?
C102 C113 1.507(8) . ?
C103 C104 1.440(7) . ?
C104 C105 1.363(7) . ?
C104 C109 1.519(7) . ?
C105 C106 1.505(7) . ?
C106 C107 1.512(7) . ?
C107 C108 1.540(7) . ?
C107 C110 1.558(7) . ?
C108 C109 1.556(7) . ?
C109 C110 1.576(7) . ?
C110 C111 1.515(7) . ?
C110 C112 1.530(7) . ?
C201 C202 1.359(8) . ?
C202 C203 1.409(7) . ?
C202 C213 1.534(7) . ?
C203 C204 1.437(7) . ?
C204 C205 1.362(7) . ?
C204 C209 1.516(7) . ?
C205 C206 1.512(7) . ?
C206 C207 1.525(7) . ?
C207 C208 1.544(7) . ?
C207 C210 1.569(7) . ?
C208 C209 1.552(7) . ?
C209 C210 1.578(7) . ?
C210 C211 1.515(7) . ?
C210 C212 1.523(7) . ?
C301 C302 1.379(7) . ?
C302 C303 1.404(7) . ?
C302 C313 1.527(7) . ?
C303 C304 1.441(7) . ?
C304 C305 1.361(7) . ?
C304 C309 1.518(7) . ?
C305 C306 1.510(7) . ?
C306 C307 1.522(7) . ?
C307 C308 1.538(7) . ?
C307 C310 1.575(7) . ?
C308 C309 1.553(7) . ?
C309 C310 1.569(7) . ?
C310 C311 1.522(7) . ?
C310 C312 1.527(7) . ?
Pr2 C603 2.708(5) . ?
Pr2 C503 2.734(5) . ?
Pr2 C403 2.738(5) . ?
Pr2 C401 2.750(5) . ?
Pr2 C601 2.789(6) . ?
Pr2 C501 2.792(5) . ?
Pr2 C402 2.800(5) . ?
Pr2 C502 2.809(5) . ?
Pr2 C602 2.810(5) . ?
Pr2 C604 2.890(5) . ?
Pr2 C504 2.898(5) . ?
Pr2 C404 2.938(5) . ?
C401 C402 1.378(7) . ?
C402 C403 1.415(7) . ?
C402 C413 1.518(7) . ?
C403 C404 1.436(7) . ?
C404 C405 1.359(7) . ?
C404 C409 1.528(7) . ?
C405 C406 1.498(7) . ?
C406 C407 1.529(7) . ?
C407 C408 1.553(7) . ?
C407 C410 1.561(7) . ?
C408 C409 1.559(7) . ?
C409 C410 1.578(7) . ?
C410 C412 1.518(7) . ?
C410 C411 1.526(7) . ?
C501 C502 1.350(8) . ?
C502 C503 1.404(7) . ?
C502 C513 1.539(8) . ?
C503 C504 1.440(7) . ?
C504 C505 1.364(7) . ?
C504 C509 1.522(7) . ?
C505 C506 1.511(7) . ?
C506 C507 1.511(7) . ?
C507 C510 1.551(7) . ?
C507 C508 1.552(7) . ?
C508 C509 1.545(7) . ?
C509 C510 1.580(7) . ?
C510 C512 1.520(7) . ?
C510 C511 1.530(7) . ?
C601 C602 1.379(7) . ?
C602 C603 1.410(7) . ?
C602 C613 1.509(7) . ?
C603 C604 1.451(7) . ?
C604 C605 1.351(7) . ?
C604 C609 1.520(7) . ?
C605 C606 1.526(7) . ?
C606 C607 1.520(7) . ?
C607 C608 1.535(7) . ?
C607 C610 1.561(7) . ?
C608 C609 1.556(7) . ?
C609 C610 1.564(7) . ?
C610 C612 1.520(8) . ?
C610 C611 1.533(7) . ?

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
C203 Pr1 C103 118.61(15) . . ?
C203 Pr1 C303 119.25(15) . . ?
C103 Pr1 C303 119.32(15) . . ?
C203 Pr1 C301 130.43(17) . . ?
C103 Pr1 C301 98.61(16) . . ?
C303 Pr1 C301 53.77(16) . . ?
C203 Pr1 C201 53.91(18) . . ?
C103 Pr1 C201 129.10(15) . . ?
C303 Pr1 C201 99.32(16) . . ?
C301 Pr1 C201 77.61(18) . . ?
C203 Pr1 C101 94.43(16) . . ?
C103 Pr1 C101 54.04(16) . . ?
C303 Pr1 C101 134.48(16) . . ?
C301 Pr1 C101 81.40(16) . . ?
C201 Pr1 C101 75.45(16) . . ?
C203 Pr1 C302 118.64(15) . . ?
C103 Pr1 C302 121.09(15) . . ?
C303 Pr1 C302 29.35(15) . . ?
C301 Pr1 C302 28.64(15) . . ?
C201 Pr1 C302 77.89(17) . . ?
C101 Pr1 C302 108.97(16) . . ?
C203 Pr1 C202 29.57(16) . . ?
C103 Pr1 C202 118.23(15) . . ?
C303 Pr1 C202 120.79(15) . . ?
C301 Pr1 C202 105.09(16) . . ?
C201 Pr1 C202 28.09(17) . . ?
C101 Pr1 C202 74.23(16) . . ?
C302 Pr1 C202 104.76(15) . . ?
C203 Pr1 C102 117.72(16) . . ?
C103 Pr1 C102 29.63(15) . . ?
C303 Pr1 C102 121.35(16) . . ?
C301 Pr1 C102 79.24(16) . . ?
C201 Pr1 C102 102.76(16) . . ?
C101 Pr1 C102 28.55(16) . . ?
C302 Pr1 C102 107.14(15) . . ?
C202 Pr1 C102 102.22(15) . . ?
C203 Pr1 C204 29.86(15) . . ?
C103 Pr1 C204 134.01(15) . . ?
C303 Pr1 C204 92.96(15) . . ?
C301 Pr1 C204 127.35(15) . . ?
C201 Pr1 C204 68.41(16) . . ?
C101 Pr1 C204 124.29(16) . . ?
C302 Pr1 C204 103.25(13) . . ?
C202 Pr1 C204 54.02(14) . . ?
C102 Pr1 C204 145.68(15) . . ?
C203 Pr1 C104 94.06(15) . . ?
C103 Pr1 C104 29.51(15) . . ?
C303 Pr1 C104 131.76(14) . . ?
C301 Pr1 C104 128.07(16) . . ?
C201 Pr1 C104 128.91(15) . . ?
C101 Pr1 C104 68.08(15) . . ?
C302 Pr1 C104 147.19(14) . . ?
C202 Pr1 C104 105.52(15) . . ?
C102 Pr1 C104 53.89(15) . . ?
C204 Pr1 C104 104.58(15) . . ?
C203 Pr1 C304 134.11(15) . . ?
C103 Pr1 C304 93.77(14) . . ?
C303 Pr1 C304 29.10(14) . . ?
C301 Pr1 C304 67.49(15) . . ?
C201 Pr1 C304 128.37(16) . . ?
C101 Pr1 C304 131.46(16) . . ?
C302 Pr1 C304 53.30(14) . . ?
C202 Pr1 C304 148.00(14) . . ?
C102 Pr1 C304 106.50(15) . . ?
C204 Pr1 C304 104.25(14) . . ?
C104 Pr1 C304 102.67(14) . . ?
C102 C101 Pr1 76.9(3) . . ?
C101 C102 C103 126.5(5) . . ?
C101 C102 C113 117.2(5) . . ?
C103 C102 C113 115.9(5) . . ?
C101 C102 Pr1 74.6(3) . . ?
C103 C102 Pr1 71.2(3) . . ?
C113 C102 Pr1 125.1(3) . . ?
C102 C103 C104 130.0(5) . . ?
C102 C103 Pr1 79.1(3) . . ?
C104 C103 Pr1 82.1(3) . . ?
C105 C104 C103 130.1(5) . . ?
C105 C104 C109 113.4(5) . . ?
C103 C104 C109 116.5(4) . . ?
C105 C104 Pr1 85.0(3) . . ?
C103 C104 Pr1 68.4(3) . . ?
C109 C104 Pr1 123.7(3) . . ?
C104 C105 C106 120.9(5) . . ?
C105 C106 C107 111.0(4) . . ?
C106 C107 C108 108.1(4) . . ?
C106 C107 C110 111.2(4) . . ?
C108 C107 C110 87.7(4) . . ?
C107 C108 C109 86.1(4) . . ?
C104 C109 C108 109.9(4) . . ?
C104 C109 C110 109.8(4) . . ?
C108 C109 C110 86.5(4) . . ?
C111 C110 C112 108.6(4) . . ?
C111 C110 C107 118.2(4) . . ?
C112 C110 C107 112.7(4) . . ?
C111 C110 C109 119.7(4) . . ?
C112 C110 C109 111.2(4) . . ?
C107 C110 C109 84.8(4) . . ?
C202 C201 Pr1 77.2(3) . . ?
C201 C202 C203 127.4(5) . . ?
C201 C202 C213 117.6(5) . . ?
C203 C202 C213 114.6(5) . . ?
C201 C202 Pr1 74.7(3) . . ?
C203 C202 Pr1 70.2(3) . . ?
C213 C202 Pr1 126.2(3) . . ?
C202 C203 C204 129.6(5) . . ?
C202 C203 Pr1 80.2(3) . . ?
C204 C203 Pr1 81.6(3) . . ?
C205 C204 C203 128.5(5) . . ?
C205 C204 C209 114.2(4) . . ?
C203 C204 C209 117.3(4) . . ?
C205 C204 Pr1 85.6(3) . . ?
C203 C204 Pr1 68.5(3) . . ?
C209 C204 Pr1 122.3(3) . . ?
C204 C205 C206 120.4(5) . . ?
C204 C205 Pr1 68.1(3) . . ?
C206 C205 Pr1 136.7(3) . . ?
C205 C206 C207 110.4(4) . . ?
C206 C207 C208 107.5(4) . . ?
C206 C207 C210 111.5(4) . . ?
C208 C207 C210 88.0(4) . . ?
C207 C208 C209 86.0(4) . . ?
C204 C209 C208 110.3(4) . . ?
C204 C209 C210 108.4(4) . . ?
C208 C209 C210 87.4(4) . . ?
C211 C210 C212 109.4(4) . . ?
C211 C210 C207 119.7(4) . . ?
C212 C210 C207 113.0(4) . . ?
C211 C210 C209 117.8(4) . . ?
C212 C210 C209 110.7(4) . . ?
C207 C210 C209 84.2(4) . . ?
C302 C301 Pr1 77.3(3) . . ?
C301 C302 C303 126.4(5) . . ?
C301 C302 C313 118.0(5) . . ?
C303 C302 C313 115.4(5) . . ?
C301 C302 Pr1 74.0(3) . . ?
C303 C302 Pr1 72.3(3) . . ?
C313 C302 Pr1 125.1(3) . . ?
C302 C303 C304 130.4(5) . . ?
C302 C303 Pr1 78.3(3) . . ?
C304 C303 Pr1 83.8(3) . . ?
C305 C304 C303 128.7(5) . . ?
C305 C304 C309 114.8(4) . . ?
C303 C304 C309 116.5(4) . . ?
C305 C304 Pr1 84.0(3) . . ?
C303 C304 Pr1 67.1(3) . . ?
C309 C304 Pr1 126.1(3) . . ?
C304 C305 C306 120.2(5) . . ?
C305 C306 C307 110.5(4) . . ?
C306 C307 C308 108.2(4) . . ?
C306 C307 C310 111.5(4) . . ?
C308 C307 C310 87.8(4) . . ?
C307 C308 C309 86.0(4) . . ?
C304 C309 C308 108.9(4) . . ?
C304 C309 C310 109.6(4) . . ?
C308 C309 C310 87.5(4) . . ?
C311 C310 C312 108.5(4) . . ?
C311 C310 C309 118.1(4) . . ?
C312 C310 C309 112.8(4) . . ?
C311 C310 C307 119.1(4) . . ?
C312 C310 C307 112.6(4) . . ?
C309 C310 C307 84.2(4) . . ?
C603 Pr2 C503 118.91(15) . . ?
C603 Pr2 C403 119.26(15) . . ?
C503 Pr2 C403 119.39(16) . . ?
C603 Pr2 C401 130.81(16) . . ?
C503 Pr2 C401 97.21(16) . . ?
C403 Pr2 C401 54.03(16) . . ?
C603 Pr2 C601 53.76(16) . . ?
C503 Pr2 C601 130.55(17) . . ?
C403 Pr2 C601 97.35(16) . . ?
C401 Pr2 C601 77.67(17) . . ?
C603 Pr2 C501 97.58(18) . . ?
C503 Pr2 C501 53.12(17) . . ?
C403 Pr2 C501 130.73(16) . . ?
C401 Pr2 C501 77.45(16) . . ?
C601 Pr2 C501 78.15(18) . . ?
C603 Pr2 C402 118.85(15) . . ?
C503 Pr2 C402 120.23(15) . . ?
C403 Pr2 C402 29.57(14) . . ?
C401 Pr2 C402 28.74(15) . . ?
C601 Pr2 C402 76.53(15) . . ?
C501 Pr2 C402 105.22(15) . . ?
C603 Pr2 C502 119.68(16) . . ?
C503 Pr2 C502 29.30(15) . . ?
C403 Pr2 C502 119.14(16) . . ?
C401 Pr2 C502 76.62(17) . . ?
C601 Pr2 C502 105.10(17) . . ?
C501 Pr2 C502 27.89(17) . . ?
C402 Pr2 C502 104.60(16) . . ?
C603 Pr2 C602 29.53(14) . . ?
C503 Pr2 C602 118.48(15) . . ?
C403 Pr2 C602 120.17(15) . . ?
C401 Pr2 C602 105.09(16) . . ?
C601 Pr2 C602 28.52(15) . . ?
C501 Pr2 C602 76.90(18) . . ?
C402 Pr2 C602 104.30(14) . . ?
C502 Pr2 C602 103.98(16) . . ?
C603 Pr2 C604 29.82(14) . . ?
C503 Pr2 C604 134.32(15) . . ?
C403 Pr2 C604 93.28(15) . . ?
C401 Pr2 C604 128.43(16) . . ?
C601 Pr2 C604 67.54(16) . . ?
C501 Pr2 C604 127.39(17) . . ?
C402 Pr2 C604 104.06(15) . . ?
C502 Pr2 C604 147.57(16) . . ?
C602 Pr2 C604 53.92(14) . . ?
C603 Pr2 C504 93.67(15) . . ?
C503 Pr2 C504 29.44(14) . . ?
C403 Pr2 C504 133.80(15) . . ?
C401 Pr2 C504 126.65(16) . . ?
C601 Pr2 C504 128.82(15) . . ?
C501 Pr2 C504 67.52(15) . . ?
C402 Pr2 C504 147.48(15) . . ?
C502 Pr2 C504 53.64(15) . . ?
C602 Pr2 C504 104.56(14) . . ?
C604 Pr2 C504 104.88(14) . . ?
C603 Pr2 C404 134.24(15) . . ?
C503 Pr2 C404 94.13(15) . . ?
C403 Pr2 C404 29.03(14) . . ?
C401 Pr2 C404 67.34(15) . . ?
C601 Pr2 C404 126.36(15) . . ?
C501 Pr2 C404 128.12(17) . . ?
C402 Pr2 C404 53.27(14) . . ?
C502 Pr2 C404 104.72(16) . . ?
C602 Pr2 C404 147.39(14) . . ?
C604 Pr2 C404 104.42(14) . . ?
C504 Pr2 C404 104.76(14) . . ?
C402 C401 Pr2 77.6(3) . . ?
C401 C402 C403 126.4(5) . . ?
C401 C402 C413 117.1(5) . . ?
C403 C402 C413 116.2(5) . . ?
C401 C402 Pr2 73.6(3) . . ?
C403 C402 Pr2 72.8(3) . . ?
C413 C402 Pr2 123.9(3) . . ?
C402 C403 C404 129.2(5) . . ?
C402 C403 Pr2 77.6(3) . . ?
C404 C403 Pr2 83.2(3) . . ?
C405 C404 C403 129.1(5) . . ?
C405 C404 C409 113.9(4) . . ?
C403 C404 C409 117.0(4) . . ?
C405 C404 Pr2 81.3(3) . . ?
C403 C404 Pr2 67.7(3) . . ?
C409 C404 Pr2 128.7(3) . . ?
C404 C405 C406 121.1(5) . . ?
C404 C405 Pr2 72.5(3) . . ?
C406 C405 Pr2 135.9(3) . . ?
C405 C406 C407 111.1(4) . . ?
C406 C407 C408 107.2(4) . . ?
C406 C407 C410 110.3(4) . . ?
C408 C407 C410 88.0(4) . . ?
C407 C408 C409 86.0(4) . . ?
C404 C409 C408 109.3(4) . . ?
C404 C409 C410 108.6(4) . . ?
C408 C409 C410 87.2(4) . . ?
C412 C410 C411 108.9(4) . . ?
C412 C410 C407 118.3(4) . . ?
C411 C410 C407 110.4(4) . . ?
C412 C410 C409 120.3(4) . . ?
C411 C410 C409 112.1(4) . . ?
C407 C410 C409 85.1(4) . . ?
C502 C501 Pr2 76.7(3) . . ?
C501 C502 C503 127.7(5) . . ?
C501 C502 C513 116.7(5) . . ?
C503 C502 C513 115.5(5) . . ?
C501 C502 Pr2 75.4(3) . . ?
C503 C502 Pr2 72.4(3) . . ?
C513 C502 Pr2 124.3(3) . . ?
C502 C503 C504 129.9(5) . . ?
C502 C503 Pr2 78.3(3) . . ?
C504 C503 Pr2 81.6(3) . . ?
C505 C504 C503 128.9(5) . . ?
C505 C504 C509 114.4(4) . . ?
C503 C504 C509 116.6(5) . . ?
C505 C504 Pr2 83.3(3) . . ?
C503 C504 Pr2 68.9(3) . . ?
C509 C504 Pr2 122.3(3) . . ?
C504 C505 C506 120.1(5) . . ?
C504 C505 Pr2 70.4(3) . . ?
C506 C505 Pr2 131.3(3) . . ?
C505 C506 C507 111.1(4) . . ?
C506 C507 C510 110.7(4) . . ?
C506 C507 C508 108.8(4) . . ?
C510 C507 C508 87.5(4) . . ?
C509 C508 C507 86.2(4) . . ?
C504 C509 C508 108.6(4) . . ?
C504 C509 C510 109.9(4) . . ?
C508 C509 C510 86.7(4) . . ?
C512 C510 C511 108.0(4) . . ?
C512 C510 C507 118.5(4) . . ?
C511 C510 C507 111.9(4) . . ?
C512 C510 C509 119.4(4) . . ?
C511 C510 C509 112.7(4) . . ?
C507 C510 C509 85.0(4) . . ?
C602 C601 Pr2 76.6(3) . . ?
C601 C602 C603 126.2(5) . . ?
C601 C602 C613 117.3(5) . . ?
C603 C602 C613 116.2(4) . . ?
C601 C602 Pr2 74.9(3) . . ?
C603 C602 Pr2 71.3(3) . . ?
C613 C602 Pr2 124.4(3) . . ?
C602 C603 C604 129.3(5) . . ?
C602 C603 Pr2 79.2(3) . . ?
C604 C603 Pr2 82.0(3) . . ?
C605 C604 C603 128.8(5) . . ?
C605 C604 C609 114.8(5) . . ?
C603 C604 C609 116.4(4) . . ?
C605 C604 Pr2 89.3(3) . . ?
C603 C604 Pr2 68.1(3) . . ?
C609 C604 Pr2 116.8(3) . . ?
C604 C605 C606 119.6(5) . . ?
C607 C606 C605 110.7(4) . . ?
C606 C607 C608 107.5(4) . . ?
C606 C607 C610 112.1(4) . . ?
C608 C607 C610 87.9(4) . . ?
C607 C608 C609 85.8(4) . . ?
C604 C609 C608 108.7(4) . . ?
C604 C609 C610 110.3(4) . . ?
C608 C609 C610 87.0(4) . . ?
C612 C610 C611 108.8(5) . . ?
C612 C610 C607 119.6(5) . . ?
C611 C610 C607 113.0(5) . . ?
C612 C610 C609 117.8(4) . . ?
C611 C610 C609 111.3(4) . . ?
C607 C610 C609 84.6(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
C101 C102 C103 C104 -16.9(9) . . . . ?
C102 C103 C104 C105 5.7(9) . . . . ?
C103 C104 C105 C106 -173.7(5) . . . . ?
C104 C105 C106 C107 -3.4(7) . . . . ?
C105 C106 C107 C108 -47.0(5) . . . . ?
C106 C107 C108 C109 82.7(4) . . . . ?
C107 C108 C109 C110 28.5(3) . . . . ?
C108 C109 C110 C111 -147.8(5) . . . . ?
C109 C110 C111 C112 -129.2(7) . . . . ?
C113 C201 C202 C203 -91.3(5) . . . . ?
C201 C202 C203 C204 -19.4(9) . . . . ?
C202 C203 C204 C205 4.7(9) . . . . ?
C203 C204 C205 C206 -169.8(5) . . . . ?
C204 C205 C206 C207 -4.9(7) . . . . ?
C205 C206 C207 C208 -47.4(5) . . . . ?
C206 C207 C208 C209 83.6(4) . . . . ?
C207 C208 C209 C210 28.2(4) . . . . ?
C208 C209 C210 C211 -148.4(5) . . . . ?
C209 C210 C211 C212 -127.6(7) . . . . ?
C213 C301 C302 C303 -92.4(5) . . . . ?
C301 C302 C303 C304 -17.8(9) . . . . ?
C302 C303 C304 C305 7.8(9) . . . . ?
C303 C304 C305 C306 -173.6(5) . . . . ?
C304 C305 C306 C307 -3.1(7) . . . . ?
C305 C306 C307 C308 -47.1(5) . . . . ?
C306 C307 C308 C309 83.5(4) . . . . ?
C307 C308 C309 C310 28.5(4) . . . . ?
C308 C309 C310 C311 -147.9(4) . . . . ?
C309 C310 C311 C312 -129.9(6) . . . . ?
C313 C401 C402 C403 -43.3(4) . . . . ?
C401 C402 C403 C404 -16.9(9) . . . . ?
C402 C403 C404 C405 10.8(9) . . . . ?
C403 C404 C405 C406 -174.6(5) . . . . ?
C404 C405 C406 C407 -2.5(7) . . . . ?
C405 C406 C407 C408 -47.4(5) . . . . ?
C406 C407 C408 C409 83.0(4) . . . . ?
C407 C408 C409 C410 27.3(4) . . . . ?
C408 C409 C410 C411 82.9(5) . . . . ?
C409 C410 C411 C412 135.5(6) . . . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.129

