# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pla21008_refin_092222
_database_code_depnum_ccdc_archive 'CCDC 2235950'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'bis(Phenyl tris(3-methylimidazol-1-yl-2-ylidene)borate)-cerium(iii)iodide'
_chemical_formula_moiety         'C36 H40 B2 Ce I N12'
_chemical_formula_sum            'C36 H40 B2 Ce I N12'
_chemical_formula_weight         929.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce1 N12  C36  H40 I1 B2'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.61860(10)
_cell_length_b                   21.6975(3)
_cell_length_c                   20.3758(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7150(10)
_cell_angle_gamma                90
_cell_volume                     3806.04(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46284
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      31.2830
_cell_measurement_theta_min      2.1090
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1844
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -31 1 0.0288
9 -21 -1 0.1012
1 31 -1 0.0288
-12 1 5 0.1379
8 -11 -19 0.1156
-11 -12 -8 0.0929
1 -17 23 0.0609
7 5 23 0.1079
-1 4 29 0.0712
5 3 -27 0.0978
-3 -21 19 0.0671
-2 -19 -22 0.0556

_exptl_crystal_preparation       'Salt metathesis from CeI3 and Li[TCMe]'
_exptl_crystal_recrystallization_method 'From thf and diethyl ether'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5660 -30.5401 1.0424 0.7528 0.6430 -0.1409
8.7297 -21.2741 -0.5012 0.6293 0.4331 0.6453
0.5660 30.5401 -1.0424 -0.7528 -0.6430 0.1409
-12.0656 0.7430 4.6602 -0.0869 -0.0753 -0.9934
8.4474 -10.6900 -18.9728 -0.0543 0.6818 0.7295
-10.5087 -12.0562 -7.7415 -0.0400 0.5176 -0.8547
1.1587 -17.3070 23.3669 0.9710 -0.2332 -0.0533
6.5242 4.8697 23.0405 0.5065 -0.7366 0.4483
-0.5578 3.5982 28.5267 0.5598 -0.8147 -0.1511
4.6130 3.3869 -26.8696 -0.6312 0.5985 0.4933
-3.3795 -21.1903 19.4661 0.9090 -0.0241 -0.4161
-1.9945 -18.8198 -21.9059 -0.0777 0.9888 -0.1278

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  25.00   0.50   10.54    --    4.95  77.00 -60.00   86
  2  ω     -7.00  78.00   0.50   10.54    --    4.95  37.00-150.00  170
  3  ω     -8.00  80.00   0.50   10.54    --    4.95  19.00-180.00  176
  4  ω     -1.00  25.00   0.50   10.54    --   -5.34 -99.00-150.00   52
  5  ω     12.00  37.00   0.50   10.54    --   -5.34-123.00 -83.51   50
  6  ω    -25.00  28.00   0.50   10.54    --    4.95 -77.00 -90.00  106
  7  ω    -25.00  28.00   0.50   10.54    --    4.95 -77.00   0.00  106
  8  ω      9.00  49.00   0.50   10.54    --    4.95-119.00  77.11   80
  9  ω     -7.00  38.00   0.50   10.54    --    4.95 -99.00 150.00   90
 10  ω    -25.00  28.00   0.50   10.54    --    4.95 -77.00  60.00  106
 11  ω    -59.00  10.00   0.50   10.54    --   -5.34 -57.00 -30.00  138
 12  ω    -69.00  -5.00   0.50   10.54    --    4.95 -19.00-180.00  128
 13  ω    -76.00 -42.00   0.50   10.54    --   -5.34 -19.00  60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145838000
_diffrn_orient_matrix_UB_12      -0.0241362000
_diffrn_orient_matrix_UB_13      0.0229535000
_diffrn_orient_matrix_UB_21      -0.0051099000
_diffrn_orient_matrix_UB_22      -0.0218439000
_diffrn_orient_matrix_UB_23      -0.0259048000
_diffrn_orient_matrix_UB_31      0.0809334000
_diffrn_orient_matrix_UB_32      0.0029733000
_diffrn_orient_matrix_UB_33      -0.0040900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6974
_reflns_number_total             7779
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+5.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C18(H18), C15(H15), C17(H17), C23(H23), C13(H13),
 C19(H19), C36(H36), C29(H29), C35(H35), C14(H14), C26(H26), C16(H16), C30(H30),
  C34(H34), C24(H24), C20(H20), C32(H32), C33(H33), C28(H28), C27(H27)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.45935(2) 0.70536(2) 0.43487(2) 0.01201(4) Uani 1 1 d . . . . .
I1 I 0.38115(2) 0.75017(2) 0.58425(2) 0.02559(5) Uani 1 1 d . . . . .
N6 N 0.6526(2) 0.75671(9) 0.28156(9) 0.0147(4) Uani 1 1 d . . . . .
N5 N 0.6555(2) 0.82725(9) 0.35629(9) 0.0135(4) Uani 1 1 d . . . . .
N7 N 0.3379(2) 0.54934(9) 0.41861(9) 0.0145(4) Uani 1 1 d . . . . .
N11 N 0.5609(2) 0.56560(9) 0.34538(9) 0.0152(4) Uani 1 1 d . . . . .
N10 N 0.2035(2) 0.69723(9) 0.28088(9) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.4500(2) 0.86744(9) 0.43272(9) 0.0149(4) Uani 1 1 d . . . . .
N1 N 0.7073(2) 0.83195(9) 0.48069(9) 0.0162(4) Uani 1 1 d . . . . .
N9 N 0.2914(2) 0.60761(9) 0.30903(9) 0.0139(4) Uani 1 1 d . . . . .
N12 N 0.7794(2) 0.61160(9) 0.36700(9) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.7832(2) 0.76129(10) 0.54933(10) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.2159(2) 0.83713(9) 0.44773(9) 0.0178(4) Uani 1 1 d . . . . .
N8 N 0.2584(2) 0.56882(9) 0.51491(10) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.6031(2) 0.76888(11) 0.34295(11) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.7096(3) 0.76947(11) 0.48917(11) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.3521(2) 0.81858(11) 0.42345(11) 0.0150(4) Uani 1 1 d . . . . .
C22 C 0.1447(3) 0.65667(11) 0.23361(11) 0.0197(5) Uani 1 1 d . . . . .
H22 H 0.078785 0.666289 0.196346 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6248(2) 0.61581(11) 0.37721(11) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.6249(3) 0.69998(11) 0.24412(11) 0.0204(5) Uani 1 1 d . . . . .
H9A H 0.717086 0.673600 0.248417 0.031 Uiso 1 1 calc R U . . .
H9B H 0.603292 0.710123 0.197717 0.031 Uiso 1 1 calc R U . . .
H9C H 0.535634 0.678190 0.261132 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2000(3) 0.60090(11) 0.25115(11) 0.0198(5) Uani 1 1 d . . . . .
H21 H 0.180290 0.563416 0.228150 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2932(2) 0.66788(10) 0.32751(11) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.0802(3) 0.79769(13) 0.44915(13) 0.0249(5) Uani 1 1 d . . . . .
H7A H -0.000690 0.813238 0.418013 0.037 Uiso 1 1 calc R U . . .
H7B H 0.041070 0.797548 0.493538 0.037 Uiso 1 1 calc R U . . .
H7C H 0.108516 0.755642 0.436878 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7352(3) 0.80559(11) 0.25736(11) 0.0181(5) Uani 1 1 d . . . . .
H18 H 0.781664 0.807696 0.216071 0.022 Uiso 1 1 calc R U . . .
C10 C 0.8963(3) 0.65633(12) 0.38932(13) 0.0248(5) Uani 1 1 d . . . . .
H10A H 0.939297 0.676570 0.351212 0.037 Uiso 1 1 calc R U . . .
H10B H 0.979724 0.635224 0.414779 0.037 Uiso 1 1 calc R U . . .
H10C H 0.848553 0.687289 0.416984 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7691(3) 0.86102(12) 0.53663(12) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.775989 0.904249 0.543586 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7366(3) 0.84951(11) 0.30373(11) 0.0170(5) Uani 1 1 d . . . . .
H17 H 0.784526 0.888819 0.301167 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3303(3) 0.49380(11) 0.45259(12) 0.0201(5) Uani 1 1 d . . . . .
H23 H 0.357222 0.454337 0.436430 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2990(3) 0.59692(11) 0.45818(11) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.3757(3) 0.91378(12) 0.46608(12) 0.0218(5) Uani 1 1 d . . . . .
H13 H 0.419951 0.951998 0.479929 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1709(3) 0.76304(11) 0.27899(13) 0.0259(6) Uani 1 1 d . . . . .
H11A H 0.200155 0.779960 0.236732 0.039 Uiso 1 1 calc R U . . .
H11B H 0.230788 0.783627 0.314715 0.039 Uiso 1 1 calc R U . . .
H11C H 0.059747 0.769847 0.284252 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6761(3) 0.53166(11) 0.31664(12) 0.0198(5) Uani 1 1 d . . . . .
H19 H 0.661475 0.494750 0.292040 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1774(3) 0.46515(11) 0.32475(12) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.133048 0.479367 0.363775 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6959(3) 0.93472(11) 0.40848(11) 0.0187(5) Uani 1 1 d . . . . .
C29 C 0.9208(3) 1.00291(12) 0.40111(12) 0.0247(5) Uani 1 1 d . . . . .
H29 H 1.028662 1.009892 0.409634 0.030 Uiso 1 1 calc R U . . .
C35 C 0.0995(3) 0.41988(11) 0.28765(12) 0.0224(5) Uani 1 1 d . . . . .
H35 H 0.003540 0.404069 0.301400 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2294(3) 0.89485(12) 0.47532(12) 0.0229(5) Uani 1 1 d . . . . .
H14 H 0.151193 0.916979 0.496673 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6076(3) 0.98092(12) 0.37670(12) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.499816 0.974207 0.367637 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8177(3) 0.81673(13) 0.57944(12) 0.0250(5) Uani 1 1 d . . . . .
H16 H 0.865965 0.822670 0.621849 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8538(3) 0.94763(12) 0.41995(12) 0.0215(5) Uani 1 1 d . . . . .
H30 H 0.918001 0.917501 0.441459 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3193(3) 0.49066(11) 0.30665(11) 0.0166(4) Uani 1 1 d . . . . .
C34 C 0.1611(3) 0.39804(11) 0.23125(13) 0.0232(5) Uani 1 1 d . . . . .
H34 H 0.109236 0.366593 0.206290 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2783(3) 0.50597(11) 0.51208(12) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.258963 0.476979 0.545666 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8126(3) 0.56054(11) 0.32996(12) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.911917 0.548145 0.316481 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3757(3) 0.46816(11) 0.24796(12) 0.0208(5) Uani 1 1 d . . . . .
H32 H 0.469419 0.484831 0.232748 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2999(3) 0.42234(12) 0.21106(12) 0.0236(5) Uani 1 1 d . . . . .
H33 H 0.343244 0.407674 0.171989 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8084(3) 0.70163(14) 0.58053(13) 0.0313(6) Uani 1 1 d . . . . .
H8A H 0.728694 0.694601 0.612431 0.047 Uiso 1 1 calc R U . . .
H8B H 0.911352 0.700895 0.603133 0.047 Uiso 1 1 calc R U . . .
H8C H 0.802285 0.669176 0.547056 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8301(3) 1.04737(12) 0.37011(13) 0.0286(6) Uani 1 1 d . . . . .
H28 H 0.874918 1.085218 0.357152 0.034 Uiso 1 1 calc R U . . .
B1 B 0.6272(3) 0.86614(12) 0.41972(12) 0.0151(5) Uani 1 1 d . . . . .
C27 C 0.6732(3) 1.03648(13) 0.35797(13) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.609879 1.067059 0.336755 0.036 Uiso 1 1 calc R U . . .
B2 B 0.3807(3) 0.55230(12) 0.34475(12) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.1888(4) 0.59924(14) 0.57000(15) 0.0402(8) Uani 1 1 d . . . . .
H12A H 0.259962 0.596712 0.608880 0.060 Uiso 1 1 calc R U . . .
H12B H 0.090700 0.578879 0.579149 0.060 Uiso 1 1 calc R U . . .
H12C H 0.169032 0.642595 0.559043 0.060 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 I1 3.2951(2) . ?
Ce1 C3 2.676(2) . ?
Ce1 C2 2.754(2) . ?
Ce1 C1 2.631(2) . ?
Ce1 C4 2.711(2) . ?
Ce1 C5 2.683(2) . ?
Ce1 C6 2.781(2) . ?
N6 C3 1.367(3) . ?
N6 C9 1.462(3) . ?
N6 C18 1.381(3) . ?
N5 C3 1.368(3) . ?
N5 C17 1.393(3) . ?
N5 B1 1.572(3) . ?
N7 C23 1.393(3) . ?
N7 C6 1.362(3) . ?
N7 B2 1.568(3) . ?
N11 C4 1.370(3) . ?
N11 C19 1.388(3) . ?
N11 B2 1.579(3) . ?
N10 C22 1.383(3) . ?
N10 C5 1.356(3) . ?
N10 C11 1.455(3) . ?
N3 C1 1.363(3) . ?
N3 C13 1.387(3) . ?
N3 B1 1.562(3) . ?
N1 C2 1.367(3) . ?
N1 C15 1.387(3) . ?
N1 B1 1.578(3) . ?
N9 C21 1.395(3) . ?
N9 C5 1.361(3) . ?
N9 B2 1.584(3) . ?
N12 C4 1.362(3) . ?
N12 C10 1.456(3) . ?
N12 C20 1.378(3) . ?
N2 C2 1.365(3) . ?
N2 C16 1.376(3) . ?
N2 C8 1.454(3) . ?
N4 C1 1.356(3) . ?
N4 C7 1.451(3) . ?
N4 C14 1.375(3) . ?
N8 C6 1.367(3) . ?
N8 C24 1.376(3) . ?
N8 C12 1.456(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.343(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.342(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.351(4) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.338(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.347(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.349(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.392(3) . ?
C36 C31 1.408(3) . ?
C25 C26 1.399(4) . ?
C25 C30 1.399(3) . ?
C25 B1 1.622(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C29 C28 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.373(4) . ?
C14 H14 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 B2 1.622(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(4) . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ce1 I1 128.04(5) . . ?
C3 Ce1 C2 68.98(7) . . ?
C3 Ce1 C4 78.20(7) . . ?
C3 Ce1 C5 80.35(7) . . ?
C3 Ce1 C6 143.66(7) . . ?
C2 Ce1 I1 70.76(5) . . ?
C2 Ce1 C6 138.14(7) . . ?
C1 Ce1 I1 73.73(5) . . ?
C1 Ce1 C3 68.26(7) . . ?
C1 Ce1 C2 80.16(7) . . ?
C1 Ce1 C4 145.16(7) . . ?
C1 Ce1 C5 92.25(7) . . ?
C1 Ce1 C6 129.03(7) . . ?
C4 Ce1 I1 138.30(5) . . ?
C4 Ce1 C2 96.79(7) . . ?
C4 Ce1 C6 75.12(7) . . ?
C5 Ce1 I1 135.88(4) . . ?
C5 Ce1 C2 149.10(7) . . ?
C5 Ce1 C4 72.58(7) . . ?
C5 Ce1 C6 68.44(7) . . ?
C6 Ce1 I1 88.10(5) . . ?
C3 N6 C9 126.16(19) . . ?
C3 N6 C18 111.52(19) . . ?
C18 N6 C9 122.31(19) . . ?
C3 N5 C17 109.96(18) . . ?
C3 N5 B1 126.70(18) . . ?
C17 N5 B1 123.31(18) . . ?
C23 N7 B2 122.11(19) . . ?
C6 N7 C23 110.06(19) . . ?
C6 N7 B2 127.80(19) . . ?
C4 N11 C19 110.04(18) . . ?
C4 N11 B2 121.46(18) . . ?
C19 N11 B2 128.50(19) . . ?
C22 N10 C11 122.8(2) . . ?
C5 N10 C22 111.53(19) . . ?
C5 N10 C11 125.6(2) . . ?
C1 N3 C13 109.53(19) . . ?
C1 N3 B1 124.50(19) . . ?
C13 N3 B1 125.02(19) . . ?
C2 N1 C15 110.2(2) . . ?
C2 N1 B1 124.69(18) . . ?
C15 N1 B1 124.8(2) . . ?
C21 N9 B2 123.52(19) . . ?
C5 N9 C21 109.44(19) . . ?
C5 N9 B2 127.02(18) . . ?
C4 N12 C10 125.1(2) . . ?
C4 N12 C20 111.58(19) . . ?
C20 N12 C10 123.24(19) . . ?
C2 N2 C16 111.6(2) . . ?
C2 N2 C8 124.2(2) . . ?
C16 N2 C8 124.0(2) . . ?
C1 N4 C7 123.0(2) . . ?
C1 N4 C14 111.16(19) . . ?
C14 N4 C7 125.6(2) . . ?
C6 N8 C24 111.7(2) . . ?
C6 N8 C12 125.5(2) . . ?
C24 N8 C12 122.6(2) . . ?
N6 C3 Ce1 135.73(16) . . ?
N6 C3 N5 104.27(18) . . ?
N5 C3 Ce1 119.83(14) . . ?
N1 C2 Ce1 116.35(14) . . ?
N2 C2 Ce1 128.10(16) . . ?
N2 C2 N1 104.2(2) . . ?
N3 C1 Ce1 120.09(14) . . ?
N4 C1 Ce1 123.46(15) . . ?
N4 C1 N3 105.05(19) . . ?
N10 C22 H22 127.0 . . ?
C21 C22 N10 105.9(2) . . ?
C21 C22 H22 127.0 . . ?
N11 C4 Ce1 124.59(14) . . ?
N12 C4 Ce1 130.77(16) . . ?
N12 C4 N11 104.38(19) . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N9 C21 H21 126.0 . . ?
C22 C21 N9 108.1(2) . . ?
C22 C21 H21 126.0 . . ?
N10 C5 Ce1 133.93(16) . . ?
N10 C5 N9 105.01(19) . . ?
N9 C5 Ce1 121.03(14) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C18 H18 126.8 . . ?
C17 C18 N6 106.4(2) . . ?
C17 C18 H18 126.8 . . ?
N12 C10 H10A 109.5 . . ?
N12 C10 H10B 109.5 . . ?
N12 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C15 H15 126.2 . . ?
C16 C15 N1 107.6(2) . . ?
C16 C15 H15 126.2 . . ?
N5 C17 H17 126.1 . . ?
C18 C17 N5 107.9(2) . . ?
C18 C17 H17 126.1 . . ?
N7 C23 H23 126.1 . . ?
C24 C23 N7 107.8(2) . . ?
C24 C23 H23 126.1 . . ?
N7 C6 Ce1 113.72(14) . . ?
N7 C6 N8 104.0(2) . . ?
N8 C6 Ce1 132.13(16) . . ?
N3 C13 H13 126.1 . . ?
C14 C13 N3 107.7(2) . . ?
C14 C13 H13 126.1 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C19 H19 126.2 . . ?
C20 C19 N11 107.6(2) . . ?
C20 C19 H19 126.2 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C31 122.5(2) . . ?
C31 C36 H36 118.7 . . ?
C26 C25 C30 115.9(2) . . ?
C26 C25 B1 121.9(2) . . ?
C30 C25 B1 121.3(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
N4 C14 H14 126.8 . . ?
C13 C14 N4 106.4(2) . . ?
C13 C14 H14 126.8 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.9(2) . . ?
C27 C26 H26 119.0 . . ?
N2 C16 H16 126.9 . . ?
C15 C16 N2 106.3(2) . . ?
C15 C16 H16 126.9 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(2) . . ?
C29 C30 H30 118.7 . . ?
C36 C31 B2 117.8(2) . . ?
C32 C31 C36 115.3(2) . . ?
C32 C31 B2 125.3(2) . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.3(2) . . ?
C33 C34 H34 120.3 . . ?
N8 C24 H24 126.8 . . ?
C23 C24 N8 106.3(2) . . ?
C23 C24 H24 126.8 . . ?
N12 C20 H20 126.8 . . ?
C19 C20 N12 106.4(2) . . ?
C19 C20 H20 126.8 . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
N5 B1 N1 108.41(18) . . ?
N5 B1 C25 107.72(18) . . ?
N3 B1 N5 109.89(18) . . ?
N3 B1 N1 105.64(17) . . ?
N3 B1 C25 111.95(19) . . ?
N1 B1 C25 113.17(18) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
N7 B2 N11 106.00(17) . . ?
N7 B2 N9 109.94(17) . . ?
N7 B2 C31 109.84(18) . . ?
N11 B2 N9 108.76(17) . . ?
N11 B2 C31 116.91(18) . . ?
N9 B2 C31 105.34(17) . . ?
N8 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
N8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C18 C17 N5 0.2(3) . . . . ?
N7 C23 C24 N8 -1.6(3) . . . . ?
N11 C19 C20 N12 0.3(3) . . . . ?
N10 C22 C21 N9 0.2(3) . . . . ?
N3 C13 C14 N4 0.2(3) . . . . ?
N1 C15 C16 N2 -0.7(3) . . . . ?
C3 N6 C18 C17 -0.6(3) . . . . ?
C3 N5 C17 C18 0.2(3) . . . . ?
C3 N5 B1 N3 -51.5(3) . . . . ?
C3 N5 B1 N1 63.5(3) . . . . ?
C3 N5 B1 C25 -173.70(19) . . . . ?
C2 N1 C15 C16 3.0(3) . . . . ?
C2 N1 B1 N5 -38.6(3) . . . . ?
C2 N1 B1 N3 79.2(2) . . . . ?
C2 N1 B1 C25 -158.0(2) . . . . ?
C2 N2 C16 C15 -1.8(3) . . . . ?
C1 N3 C13 C14 -2.4(3) . . . . ?
C1 N3 B1 N5 38.7(3) . . . . ?
C1 N3 B1 N1 -78.0(2) . . . . ?
C1 N3 B1 C25 158.4(2) . . . . ?
C1 N4 C14 C13 2.2(3) . . . . ?
C22 N10 C5 Ce1 178.37(16) . . . . ?
C22 N10 C5 N9 0.2(2) . . . . ?
C4 N11 C19 C20 -0.3(3) . . . . ?
C4 N11 B2 N7 -56.0(3) . . . . ?
C4 N11 B2 N9 62.1(3) . . . . ?
C4 N11 B2 C31 -178.80(19) . . . . ?
C4 N12 C20 C19 -0.2(3) . . . . ?
C9 N6 C3 Ce1 5.8(3) . . . . ?
C9 N6 C3 N5 -179.3(2) . . . . ?
C9 N6 C18 C17 179.4(2) . . . . ?
C21 N9 C5 Ce1 -178.51(14) . . . . ?
C21 N9 C5 N10 -0.1(2) . . . . ?
C21 N9 B2 N7 -126.9(2) . . . . ?
C21 N9 B2 N11 117.5(2) . . . . ?
C21 N9 B2 C31 -8.6(3) . . . . ?
C5 N10 C22 C21 -0.3(3) . . . . ?
C5 N9 C21 C22 -0.1(3) . . . . ?
C5 N9 B2 N7 54.9(3) . . . . ?
C5 N9 B2 N11 -60.7(3) . . . . ?
C5 N9 B2 C31 173.21(19) . . . . ?
C7 N4 C1 Ce1 -35.0(3) . . . . ?
C7 N4 C1 N3 -178.2(2) . . . . ?
C7 N4 C14 C13 176.6(2) . . . . ?
C18 N6 C3 Ce1 -174.20(16) . . . . ?
C18 N6 C3 N5 0.7(2) . . . . ?
C10 N12 C4 Ce1 3.2(3) . . . . ?
C10 N12 C4 N11 177.4(2) . . . . ?
C10 N12 C20 C19 -177.6(2) . . . . ?
C15 N1 C2 Ce1 142.79(15) . . . . ?
C15 N1 C2 N2 -3.9(2) . . . . ?
C15 N1 B1 N5 149.4(2) . . . . ?
C15 N1 B1 N3 -92.8(2) . . . . ?
C15 N1 B1 C25 30.0(3) . . . . ?
C17 N5 C3 Ce1 175.37(14) . . . . ?
C17 N5 C3 N6 -0.5(2) . . . . ?
C17 N5 B1 N3 126.5(2) . . . . ?
C17 N5 B1 N1 -118.5(2) . . . . ?
C17 N5 B1 C25 4.3(3) . . . . ?
C23 N7 C6 Ce1 146.17(15) . . . . ?
C23 N7 C6 N8 -3.7(2) . . . . ?
C23 N7 B2 N11 -95.4(2) . . . . ?
C23 N7 B2 N9 147.20(19) . . . . ?
C23 N7 B2 C31 31.7(3) . . . . ?
C6 N7 C23 C24 3.5(3) . . . . ?
C6 N7 B2 N11 86.8(2) . . . . ?
C6 N7 B2 N9 -30.6(3) . . . . ?
C6 N7 B2 C31 -146.1(2) . . . . ?
C6 N8 C24 C23 -0.8(3) . . . . ?
C13 N3 C1 Ce1 -141.05(16) . . . . ?
C13 N3 C1 N4 3.6(2) . . . . ?
C13 N3 B1 N5 -153.6(2) . . . . ?
C13 N3 B1 N1 89.6(3) . . . . ?
C13 N3 B1 C25 -34.0(3) . . . . ?
C11 N10 C22 C21 179.5(2) . . . . ?
C11 N10 C5 Ce1 -1.4(3) . . . . ?
C11 N10 C5 N9 -179.5(2) . . . . ?
C19 N11 C4 Ce1 174.85(15) . . . . ?
C19 N11 C4 N12 0.2(2) . . . . ?
C19 N11 B2 N7 123.7(2) . . . . ?
C19 N11 B2 N9 -118.2(2) . . . . ?
C19 N11 B2 C31 0.9(3) . . . . ?
C36 C35 C34 C33 -1.2(4) . . . . ?
C36 C31 C32 C33 -2.0(3) . . . . ?
C36 C31 B2 N7 36.1(3) . . . . ?
C36 C31 B2 N11 156.8(2) . . . . ?
C36 C31 B2 N9 -82.3(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C29 C28 C27 C26 -0.3(4) . . . . ?
C35 C36 C31 C32 1.1(3) . . . . ?
C35 C36 C31 B2 167.6(2) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?
C14 N4 C1 Ce1 139.56(17) . . . . ?
C14 N4 C1 N3 -3.6(3) . . . . ?
C26 C25 C30 C29 -0.1(3) . . . . ?
C26 C25 B1 N5 86.1(3) . . . . ?
C26 C25 B1 N3 -34.8(3) . . . . ?
C26 C25 B1 N1 -154.0(2) . . . . ?
C16 N2 C2 Ce1 -137.78(18) . . . . ?
C16 N2 C2 N1 3.6(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
C30 C25 B1 N5 -82.9(3) . . . . ?
C30 C25 B1 N3 156.2(2) . . . . ?
C30 C25 B1 N1 37.0(3) . . . . ?
C30 C29 C28 C27 -0.1(4) . . . . ?
C31 C36 C35 C34 0.5(4) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C24 N8 C6 Ce1 -138.97(19) . . . . ?
C24 N8 C6 N7 2.8(3) . . . . ?
C20 N12 C4 Ce1 -174.16(16) . . . . ?
C20 N12 C4 N11 0.0(2) . . . . ?
C32 C31 B2 N7 -159.0(2) . . . . ?
C32 C31 B2 N11 -38.2(3) . . . . ?
C32 C31 B2 N9 82.7(3) . . . . ?
C8 N2 C2 Ce1 36.6(3) . . . . ?
C8 N2 C2 N1 177.9(2) . . . . ?
C8 N2 C16 C15 -176.2(2) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
B1 N5 C3 Ce1 -6.4(3) . . . . ?
B1 N5 C3 N6 177.71(19) . . . . ?
B1 N5 C17 C18 -178.1(2) . . . . ?
B1 N3 C1 Ce1 28.3(3) . . . . ?
B1 N3 C1 N4 172.94(19) . . . . ?
B1 N3 C13 C14 -171.7(2) . . . . ?
B1 N1 C2 Ce1 -30.2(3) . . . . ?
B1 N1 C2 N2 -176.95(18) . . . . ?
B1 N1 C15 C16 176.0(2) . . . . ?
B1 C25 C26 C27 -169.9(2) . . . . ?
B1 C25 C30 C29 169.6(2) . . . . ?
B2 N7 C23 C24 -174.70(19) . . . . ?
B2 N7 C6 Ce1 -35.8(3) . . . . ?
B2 N7 C6 N8 174.28(19) . . . . ?
B2 N11 C4 Ce1 -5.4(3) . . . . ?
B2 N11 C4 N12 179.92(18) . . . . ?
B2 N11 C19 C20 179.9(2) . . . . ?
B2 N9 C21 C22 -178.59(19) . . . . ?
B2 N9 C5 Ce1 -0.1(3) . . . . ?
B2 N9 C5 N10 178.33(18) . . . . ?
B2 C31 C32 C33 -167.3(2) . . . . ?
C12 N8 C6 Ce1 46.5(4) . . . . ?
C12 N8 C6 N7 -171.8(2) . . . . ?
C12 N8 C24 C23 174.0(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'In fomblin on a glass fiber loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_pla21014_ref_cut80
_database_code_depnum_ccdc_archive 'CCDC 2235952'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Phenyl (tetrakis-tetrahydrofuran lithium)(tris(3-methylimidazol-1-yl-2-ylidene)borate-cerium(iii) triiodide)'
_chemical_formula_moiety         'C16 H32 Li O4, C18 H20 B Ce I3 N6, , C7 H8'
_chemical_formula_sum            'C41 H60 B Ce I3 Li N6 O4'
_chemical_formula_weight         1239.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         CeN6O6I3C40H50Li1B1
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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0280(2)
_cell_length_b                   13.4919(2)
_cell_length_c                   33.1783(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.164(2)
_cell_angle_gamma                90
_cell_volume                     4886.53(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51546
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9070
_cell_measurement_theta_min      1.9340
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 1 0.1708
2 1 0 0.1292
2 -1 -2 0.1364
0 -1 -1 0.1221
0 1 -2 0.1483
-1 1 -2 0.0872
0 2 1 0.1790
-7 1 -38 0.0397
-15 -3 16 0.0863
-11 11 24 0.0878
0 0 46 0.0529
-1 -8 43 0.0647
2 -4 44 0.0328
5 -1 -46 0.0445
-3 1 -45 0.0180

_exptl_crystal_preparation       'Powdered crude material dissolved in thf.'
_exptl_crystal_recrystallization_method 
'Crystallised from a 1:1 thf to Et2O solution, with a drop of toluene'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.077
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 2.0000 1.0000 -0.0180 -0.0533 -0.1140
2.0000 1.0000 0.0002 -0.0246 -0.1215 -0.0655
2.0000 -1.0000 -1.9998 -0.0303 -0.1293 0.0477
-0.0000 -1.0000 -0.9999 -0.0029 -0.0039 0.0566
-0.0000 1.0000 -1.9999 -0.0571 0.0138 -0.0342
-1.0000 1.0000 -2.0000 -0.0534 0.0781 -0.0261
0.0000 2.0000 1.0000 -0.0143 0.0110 -0.1058
-6.9634 0.9639 -38.3592 -0.7580 0.5814 0.2958
-15.0233 -2.8163 16.1058 0.4261 0.8936 0.1411
-11.0296 10.7899 24.1124 0.3382 0.7077 -0.6203
-0.4574 0.1515 46.4669 0.9285 -0.1225 -0.3504
-1.0166 -7.6871 42.6750 0.9892 -0.1302 0.0678
2.4662 -3.7003 43.7654 0.9297 -0.3294 -0.1648
4.9010 -0.9576 -45.9596 -0.9210 -0.1709 0.3500
-2.5580 0.5860 -44.5513 -0.8917 0.3155 0.3245

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            102572
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.632
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  37.00   0.50    6.47    --    4.95 -96.00 -63.00  132
  2  ω    -29.00  26.00   0.50    6.47    --   -5.34 -96.00 -63.00  110
  3  ω     -8.00  46.00   0.50    6.47    --    4.95  61.00 122.40  108
  4  ω     -5.00  40.00   0.50    6.47    --    4.95  37.00 -90.00   90
  5  ω      9.00  59.00   0.50    6.47    --    4.95  57.00 -60.00  100
  6  ω    -15.00  25.00   0.50    6.47    --    4.95 -77.00-150.00   80
  7  ω     -7.00  32.00   0.50    6.47    --    4.95 -99.00 120.00   78
  8  ω     -4.00  28.00   0.50    6.47    --    4.95 -77.00-120.00   64
  9  ω     -5.00  37.00   0.50    6.47    --    4.95 -99.00  60.00   84
 10  ω      3.00  37.00   0.50    6.47    --    4.95 -99.00 150.00   68
 11  ω    -23.00   7.00   0.50    6.47    --   -5.34  77.00-180.00   60
 12  ω    -78.00  -1.00   0.50    6.47    --   -5.34 -19.00 120.00  154
 13  ω    -72.00   7.00   0.50    6.47    --   -5.34 -37.00   0.00  158
 14  ω     -7.00  26.00   0.50    6.47    --   -5.34 -99.00   0.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037067000
_diffrn_orient_matrix_UB_12      -0.0171449000
_diffrn_orient_matrix_UB_13      0.0200023000
_diffrn_orient_matrix_UB_21      -0.0643547000
_diffrn_orient_matrix_UB_22      0.0071675000
_diffrn_orient_matrix_UB_23      -0.0032934000
_diffrn_orient_matrix_UB_31      -0.0081748000
_diffrn_orient_matrix_UB_32      -0.0491680000
_diffrn_orient_matrix_UB_33      -0.0074616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8574
_reflns_number_total             10000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     1204
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+13.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          
'The thf molecules were modelled with disorder: restraints and constraints were used (SIMU, SADI, DANG) etc to give reasonable displacement parameters for the restrained atoms. The toluene residue is also disordered; SIMU, ISOR, SADI, DANG and FLAT restraints were used to give a reasonable model of the disorder. Removing these restraints causes instability in the model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C41 = C36-C37 = C40-C39
 1.42 with sigma of 0.01
 C41-C40 = C39-C38 = C38-C37
 1.42 with sigma of 0.01
 O1-C21 = O1-C20 = C22-C20 = C21-C19
 2.38 with sigma of 0.04
 O3-C29 = O3-C28 = C30-C28 = C29-C27
 2.38 with sigma of 0.04
 O4-C33 = O4-C32 = C34-C32 = C33-C31
 2.38 with sigma of 0.04
 O2-C24 = O2-C25 = C23-C25 = C24-C26
 2.38 with sigma of 0.04
 C36-C40
 2.42 with sigma of 0.04
 C35-C41 = C35-C37
 2.52 with sigma of 0.04
 C40-C38 = C39-C37
 2.4 with sigma of 0.04
 C36-C38
 2.41 with sigma of 0.04
 C41-C39
 2.39 with sigma of 0.04
 C23-C24 \\sim C24-C25 \\sim C25-C26
 with sigma of 0.02
 C30-C29 \\sim C29-C28 \\sim C28-C27
 with sigma of 0.02
 O3-C29 \\sim O3-C28
 with sigma of 0.04
 O2-C24 \\sim O2-C25
 with sigma of 0.04
 O3-C30 \\sim O3-C27
 with sigma of 0.02
 C29-C27 \\sim C30-C28
 with sigma of 0.04
 O2-C23 \\sim O2-C26
 with sigma of 0.02
 C22-C21 \\sim C21-C20 \\sim C20-C19
 with sigma of 0.02
 C24-C26 \\sim C23-C25
 with sigma of 0.04
 O1-C22 \\sim O1-C19
 with sigma of 0.02
 O1-C21 \\sim O1-C20
 with sigma of 0.04
 C21-C19 \\sim C22-C20
 with sigma of 0.04
 C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 O4-C34 \\sim O4-C31
 with sigma of 0.02
 O4-C33 \\sim O4-C32
 with sigma of 0.04
 C33-C31 \\sim C34-C32
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 O2-C23 \\sim O2A-C23A
 with sigma of 0.02
 Li1-C23 \\sim Li1-C23A
 with sigma of 0.04
 Li1-C26 \\sim Li1-C26A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 O2-C24 \\sim O2A-C24A
 with sigma of 0.04
 O2-C25 \\sim O2A-C25A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 Li1-O2 \\sim Li1-O2A
 with sigma of 0.02
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 O2-C26 \\sim O2A-C26A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C34-C31 \\sim C34A-C31A
 with sigma of 0.04
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 O4-C34 \\sim O4A-C34A
 with sigma of 0.02
 O4-C31 \\sim O4A-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 Li1-O4 \\sim Li1-O4A
 with sigma of 0.02
 Li1-C34 \\sim Li1-C34A
 with sigma of 0.04
 Li1-C31 \\sim Li1-C31A
 with sigma of 0.04
 O4-C33 \\sim O4A-C33A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 O4-C32 \\sim O4A-C32A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 Li1-C30 \\sim Li1-C30A
 with sigma of 0.04
 Li1-C27 \\sim Li1-C27A
 with sigma of 0.04
 O3-C30 \\sim O3A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 O3-C28 \\sim O3A-C28A
 with sigma of 0.04
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C30-C28 \\sim C30A-C28A
 with sigma of 0.04
 O3-C29 \\sim O3A-C29A
 with sigma of 0.04
 C30-C27 \\sim C30A-C27A
 with sigma of 0.04
 Li1-O3 \\sim Li1-O3A
 with sigma of 0.02
 O3-C27 \\sim O3A-C27A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 Li1-C22 \\sim Li1-C22A
 with sigma of 0.04
 Li1-C19 \\sim Li1-C19A
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 O1-C21 \\sim O1A-C21A
 with sigma of 0.04
 O1-C20 \\sim O1A-C20A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 Li1-O1 \\sim Li1-O1A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 O1-C22 \\sim O1A-C22A
 with sigma of 0.02
 C22-C19 \\sim C22A-C19A
 with sigma of 0.04
 O1-C19 \\sim O1A-C19A
 with sigma of 0.02
 C35-C37 \\sim C35-C41
 with sigma of 0.04
 C36-C41 \\sim C41-C40 \\sim C40-C39 \\sim C39-C38 \\sim C38-C37 \\sim C37-C36
 with sigma of 0.02
 C36-C38 \\sim C36-C40 \\sim C37-C39 \\sim C41-C37 \\sim C40-C38 \\sim C41-C39
 with sigma of 0.04
 C36-C41 \\sim C36A-C41A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C41-C40 \\sim C41A-C40A
 with sigma of 0.02
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C39-C37 \\sim C39A-C37A
 with sigma of 0.04
 C41-C39 \\sim C41A-C39A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C41-C37 \\sim C41A-C37A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
3. Restrained planarity
 C35, C36, C41, C40, C39, C38, C37
 with sigma of 0.1
 C35, C36, C41, C37, C40, C38, C39
 with sigma of 0.1
 C37A, C41A, C40A, C36A, C39A, C35A, C38A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim C22 \\sim C21 \\sim C20 \\sim C19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C30 \\sim C29 \\sim C28 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O4 \\sim C34 \\sim C33 \\sim C32 \\sim C31: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C35 \\sim C36 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C40A \\sim C35 \\sim C36 \\sim C41 \\sim C37 \\sim C40 \\sim C41A \\sim C39A
\\sim C37A \\sim C36A \\sim C38 \\sim C39 \\sim C38A \\sim C35A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C23 \\sim Li1 \\sim O1 \\sim O4 \\sim O3 \\sim O2 \\sim O2A \\sim O4A \\sim O3A
\\sim O1A \\sim C22 \\sim C19 \\sim C34 \\sim C31 \\sim C30 \\sim C27 \\sim C26
\\sim C26A \\sim C23A \\sim C31A \\sim C34A \\sim C30A \\sim C27A \\sim C19A
\\sim C22A \\sim C21 \\sim C20 \\sim C33 \\sim C32 \\sim C29 \\sim C28 \\sim
C24 \\sim C25 \\sim C25A \\sim C24A \\sim C32A \\sim C33A \\sim C29A \\sim C28A
\\sim C20A \\sim C21A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C41) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C40A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O2, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(O2)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
 Sof(O4A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(2)
 Sof(O4)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(2)
 Sof(O3A)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(3)
 Sof(O3)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(3)
 Sof(O1A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(4)
 Sof(O1)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(4)
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=1-FVAR(5)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(C41)=Sof(H41)=Sof(C40)=
 Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B), C19(H19A,H19B), C34(H34A,
 H34B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,H30B),
 C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C26A(H26C,H26D), C25A(H25C,H25D), C24A(H24C,
 H24D), C23A(H23C,H23D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D),
 C34A(H34C,H34D), C30A(H30C,H30D), C29A(H29C,H29D), C28A(H28C,H28D), C27A(H27C,
 H27D), C19A(H19C,H19D), C20A(H20C,H20D), C21A(H21C,H21D), C22A(H22C,H22D)
7.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C18(H18), C12(H12), C14(H14), C8(H8), C10(H10), C9(H9),
 C17(H17), C16(H16), C15(H15), C41(H41), C40(H40), C39(H39), C38(H38), C37(H37),
  C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A), C37A(H37A)
7.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.06514(2) 0.34390(2) 0.37130(2) 0.02664(6) Uani 1 1 d . . . . .
I3 I 0.15492(3) 0.52301(2) 0.42784(2) 0.04318(8) Uani 1 1 d . . . . .
I1 I 0.15057(3) 0.39804(2) 0.28761(2) 0.04466(8) Uani 1 1 d . . . . .
I2 I -0.21954(2) 0.37859(2) 0.35859(2) 0.04783(8) Uani 1 1 d . . . . .
N5 N -0.0020(3) 0.2422(2) 0.46712(9) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.1174(3) 0.0839(2) 0.36518(8) 0.0272(6) Uani 1 1 d . . . . .
N3 N 0.3975(3) 0.2961(2) 0.39030(9) 0.0302(6) Uani 1 1 d . . . . .
N6 N 0.1102(3) 0.1397(2) 0.43854(8) 0.0248(6) Uani 1 1 d . . . . .
N4 N 0.3020(3) 0.1638(2) 0.40449(8) 0.0270(6) Uani 1 1 d . . . . .
N1 N 0.0021(3) 0.1227(2) 0.30914(9) 0.0334(7) Uani 1 1 d . . . . .
C11 C 0.0820(3) 0.0956(3) 0.47388(10) 0.0295(7) Uani 1 1 d . . . . .
H11 H 0.107764 0.031786 0.483777 0.035 Uiso 1 1 calc R U . . .
C1 C 0.0434(3) 0.1572(3) 0.34730(10) 0.0302(7) Uani 1 1 d . . . . .
C13 C 0.2366(3) -0.0154(3) 0.42815(10) 0.0293(7) Uani 1 1 d . . . . .
C7 C 0.1254(4) 0.0083(3) 0.33707(11) 0.0340(8) Uani 1 1 d . . . . .
H7 H 0.173918 -0.049908 0.341554 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3325(4) -0.0238(3) 0.46061(12) 0.0357(8) Uani 1 1 d . . . . .
H18 H 0.377808 0.033825 0.469689 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2833(3) 0.2605(3) 0.39324(10) 0.0264(7) Uani 1 1 d . . . . .
C12 C 0.0118(3) 0.1592(3) 0.49163(11) 0.0326(8) Uani 1 1 d . . . . .
H12 H -0.021640 0.149036 0.516168 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4254(3) 0.3980(3) 0.37978(13) 0.0374(9) Uani 1 1 d . . . . .
H5A H 0.381212 0.414159 0.352840 0.056 Uiso 1 1 calc R U . . .
H5B H 0.513703 0.404664 0.379376 0.056 Uiso 1 1 calc R U . . .
H5C H 0.399985 0.443369 0.400065 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1703(4) -0.1027(3) 0.41776(12) 0.0339(8) Uani 1 1 d . . . . .
H14 H 0.101256 -0.100093 0.397092 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0520(4) 0.0322(3) 0.30232(12) 0.0382(9) Uani 1 1 d . . . . .
H8 H 0.037753 -0.005913 0.278043 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0578(3) 0.2313(3) 0.43416(10) 0.0282(7) Uani 1 1 d . . . . .
C10 C 0.4853(3) 0.2226(3) 0.39862(12) 0.0373(9) Uani 1 1 d . . . . .
H10 H 0.570975 0.229213 0.398338 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0753(4) 0.3288(3) 0.47489(13) 0.0443(10) Uani 1 1 d . . . . .
H6A H -0.160525 0.318509 0.462563 0.066 Uiso 1 1 calc R U . . .
H6B H -0.042599 0.387835 0.462995 0.066 Uiso 1 1 calc R U . . .
H6C H -0.071887 0.338111 0.504330 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4259(3) 0.1405(3) 0.40710(12) 0.0348(8) Uani 1 1 d . . . . .
H9 H 0.461759 0.077558 0.413734 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3636(4) -0.1136(3) 0.47999(13) 0.0412(9) Uani 1 1 d . . . . .
H17 H 0.428958 -0.116319 0.501935 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2996(4) -0.1989(3) 0.46740(13) 0.0418(10) Uani 1 1 d . . . . .
H16 H 0.322666 -0.260862 0.479812 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2021(4) -0.1929(3) 0.43667(13) 0.0397(9) Uani 1 1 d . . . . .
H15 H 0.156126 -0.250664 0.428296 0.048 Uiso 1 1 calc R U . . .
B1 B 0.1931(4) 0.0915(3) 0.40886(11) 0.0260(8) Uani 1 1 d . . . . .
C4 C -0.0851(4) 0.1745(3) 0.27937(12) 0.0437(10) Uani 1 1 d . . . . .
H4A H -0.144175 0.210249 0.293420 0.066 Uiso 1 1 calc R U . . .
H4B H -0.128593 0.126414 0.260421 0.066 Uiso 1 1 calc R U . . .
H4C H -0.041305 0.221708 0.264228 0.066 Uiso 1 1 calc R U . . .
Li1 Li 0.6797(7) 0.7682(6) 0.3907(2) 0.0478(17) Uani 1 1 d D . . . .
O1 O 0.723(2) 0.7039(11) 0.4431(3) 0.046(4) Uani 0.56(3) 1 d D U P A 1
C22 C 0.658(3) 0.7222(12) 0.4773(6) 0.058(5) Uani 0.56(3) 1 d D U P A 1
H22A H 0.592900 0.772132 0.469944 0.070 Uiso 0.56(3) 1 calc R U P A 1
H22B H 0.715343 0.747678 0.500702 0.070 Uiso 0.56(3) 1 calc R U P A 1
C21 C 0.6028(14) 0.6248(13) 0.4883(7) 0.060(4) Uani 0.56(3) 1 d D U P A 1
H21A H 0.513366 0.623732 0.479137 0.072 Uiso 0.56(3) 1 calc R U P A 1
H21B H 0.618199 0.613382 0.518023 0.072 Uiso 0.56(3) 1 calc R U P A 1
C20 C 0.6678(15) 0.5474(9) 0.4657(5) 0.053(3) Uani 0.56(3) 1 d D U P A 1
H20A H 0.701083 0.493460 0.484270 0.063 Uiso 0.56(3) 1 calc R U P A 1
H20B H 0.611261 0.518520 0.442866 0.063 Uiso 0.56(3) 1 calc R U P A 1
C19 C 0.7705(16) 0.6044(11) 0.4500(5) 0.054(4) Uani 0.56(3) 1 d D U P A 1
H19A H 0.845262 0.604566 0.470442 0.064 Uiso 0.56(3) 1 calc R U P A 1
H19B H 0.790287 0.574957 0.424429 0.064 Uiso 0.56(3) 1 calc R U P A 1
O4 O 0.5067(10) 0.7555(15) 0.3761(6) 0.043(4) Uani 0.40(3) 1 d D U P A 1
C34 C 0.430(2) 0.8271(15) 0.3524(11) 0.058(6) Uani 0.40(3) 1 d D U P A 1
H34A H 0.479882 0.868253 0.336215 0.070 Uiso 0.40(3) 1 calc R U P A 1
H34B H 0.390489 0.871055 0.370499 0.070 Uiso 0.40(3) 1 calc R U P A 1
C33 C 0.336(2) 0.7699(15) 0.3251(7) 0.068(6) Uani 0.40(3) 1 d D U P A 1
H33A H 0.255696 0.803202 0.322709 0.082 Uiso 0.40(3) 1 calc R U P A 1
H33B H 0.360402 0.763548 0.297540 0.082 Uiso 0.40(3) 1 calc R U P A 1
C32 C 0.3312(17) 0.6707(16) 0.3445(6) 0.061(5) Uani 0.40(3) 1 d D U P A 1
H32A H 0.261276 0.666915 0.360100 0.074 Uiso 0.40(3) 1 calc R U P A 1
H32B H 0.322484 0.617682 0.323638 0.074 Uiso 0.40(3) 1 calc R U P A 1
C31 C 0.4482(15) 0.6610(15) 0.3717(6) 0.053(5) Uani 0.40(3) 1 d D U P A 1
H31A H 0.433161 0.636300 0.398662 0.064 Uiso 0.40(3) 1 calc R U P A 1
H31B H 0.501701 0.612822 0.360186 0.064 Uiso 0.40(3) 1 calc R U P A 1
O3 O 0.7747(10) 0.7049(12) 0.3545(3) 0.041(3) Uani 0.66(4) 1 d D U P A 1
C30 C 0.7392(14) 0.6777(14) 0.3126(4) 0.055(4) Uani 0.66(4) 1 d D U P A 1
H30A H 0.699272 0.734480 0.297139 0.066 Uiso 0.66(4) 1 calc R U P A 1
H30B H 0.680318 0.621875 0.310665 0.066 Uiso 0.66(4) 1 calc R U P A 1
C29 C 0.8523(16) 0.6478(15) 0.2954(4) 0.051(3) Uani 0.66(4) 1 d D U P A 1
H29A H 0.850848 0.673353 0.267395 0.061 Uiso 0.66(4) 1 calc R U P A 1
H29B H 0.861208 0.574769 0.295162 0.061 Uiso 0.66(4) 1 calc R U P A 1
C28 C 0.9535(14) 0.6949(17) 0.3242(5) 0.062(4) Uani 0.66(4) 1 d D U P A 1
H28A H 0.969058 0.763670 0.315858 0.074 Uiso 0.66(4) 1 calc R U P A 1
H28B H 1.030303 0.656227 0.325678 0.074 Uiso 0.66(4) 1 calc R U P A 1
C27 C 0.9043(10) 0.6931(15) 0.3645(3) 0.054(3) Uani 0.66(4) 1 d D U P A 1
H27A H 0.924109 0.629440 0.378686 0.065 Uiso 0.66(4) 1 calc R U P A 1
H27B H 0.939817 0.747858 0.382215 0.065 Uiso 0.66(4) 1 calc R U P A 1
O2 O 0.7358(7) 0.9013(4) 0.3935(2) 0.0452(16) Uani 0.605(11) 1 d D U P A 1
C23 C 0.7193(12) 0.9684(8) 0.4266(3) 0.050(3) Uani 0.605(11) 1 d D U P A 1
H23A H 0.766459 0.945388 0.452532 0.060 Uiso 0.605(11) 1 calc R U P A 1
H23B H 0.631677 0.973035 0.430000 0.060 Uiso 0.605(11) 1 calc R U P A 1
C24 C 0.7658(14) 1.0663(8) 0.4145(4) 0.061(3) Uani 0.605(11) 1 d D U P A 1
H24A H 0.855443 1.071976 0.422559 0.073 Uiso 0.605(11) 1 calc R U P A 1
H24B H 0.724673 1.121758 0.426687 0.073 Uiso 0.605(11) 1 calc R U P A 1
C25 C 0.7324(10) 1.0642(6) 0.3688(3) 0.051(2) Uani 0.605(11) 1 d D U P A 1
H25A H 0.781717 1.112337 0.355523 0.061 Uiso 0.605(11) 1 calc R U P A 1
H25B H 0.644316 1.078381 0.360552 0.061 Uiso 0.605(11) 1 calc R U P A 1
C26 C 0.7634(9) 0.9585(5) 0.3587(3) 0.057(2) Uani 0.605(11) 1 d D U P A 1
H26A H 0.712606 0.936117 0.333292 0.069 Uiso 0.605(11) 1 calc R U P A 1
H26B H 0.850922 0.952249 0.355476 0.069 Uiso 0.605(11) 1 calc R U P A 1
O2A O 0.6746(11) 0.9163(6) 0.3939(2) 0.040(2) Uani 0.395(11) 1 d D U P A 2
C26A C 0.6648(11) 0.9755(8) 0.3567(3) 0.045(3) Uani 0.395(11) 1 d D U P A 2
H26C H 0.589638 1.016536 0.353579 0.054 Uiso 0.395(11) 1 calc R U P A 2
H26D H 0.662681 0.932322 0.332456 0.054 Uiso 0.395(11) 1 calc R U P A 2
C25A C 0.7763(14) 1.0395(13) 0.3615(5) 0.069(5) Uani 0.395(11) 1 d D U P A 2
H25C H 0.847005 1.004473 0.352780 0.083 Uiso 0.395(11) 1 calc R U P A 2
H25D H 0.761535 1.101785 0.345773 0.083 Uiso 0.395(11) 1 calc R U P A 2
C24A C 0.797(2) 1.0593(15) 0.4061(6) 0.076(7) Uani 0.395(11) 1 d D U P A 2
H24C H 0.883508 1.075733 0.415548 0.091 Uiso 0.395(11) 1 calc R U P A 2
H24D H 0.744605 1.114796 0.413067 0.091 Uiso 0.395(11) 1 calc R U P A 2
C23A C 0.7617(17) 0.9652(12) 0.4248(5) 0.050(5) Uani 0.395(11) 1 d D U P A 2
H23C H 0.834645 0.922861 0.432527 0.060 Uiso 0.395(11) 1 calc R U P A 2
H23D H 0.723397 0.978879 0.449475 0.060 Uiso 0.395(11) 1 calc R U P A 2
O4A O 0.5153(8) 0.7455(10) 0.3652(5) 0.053(4) Uani 0.60(3) 1 d D U P A 2
C31A C 0.4636(13) 0.6479(10) 0.3607(7) 0.077(5) Uani 0.60(3) 1 d D U P A 2
H31C H 0.442329 0.623669 0.386971 0.092 Uiso 0.60(3) 1 calc R U P A 2
H31D H 0.522457 0.601062 0.351102 0.092 Uiso 0.60(3) 1 calc R U P A 2
C32A C 0.3547(12) 0.6567(9) 0.3309(6) 0.066(4) Uani 0.60(3) 1 d D U P A 2
H32C H 0.292551 0.607138 0.336103 0.080 Uiso 0.60(3) 1 calc R U P A 2
H32D H 0.374710 0.646603 0.303025 0.080 Uiso 0.60(3) 1 calc R U P A 2
C33A C 0.3087(11) 0.7590(12) 0.3357(5) 0.061(4) Uani 0.60(3) 1 d D U P A 2
H33C H 0.240464 0.758716 0.352152 0.073 Uiso 0.60(3) 1 calc R U P A 2
H33D H 0.279521 0.788891 0.308842 0.073 Uiso 0.60(3) 1 calc R U P A 2
C34A C 0.4164(14) 0.8155(10) 0.3571(7) 0.058(4) Uani 0.60(3) 1 d D U P A 2
H34C H 0.439052 0.869998 0.339684 0.069 Uiso 0.60(3) 1 calc R U P A 2
H34D H 0.396527 0.844073 0.382875 0.069 Uiso 0.60(3) 1 calc R U P A 2
O3A O 0.7858(17) 0.732(3) 0.3532(6) 0.050(6) Uani 0.34(4) 1 d D U P A 2
C30A C 0.759(2) 0.703(3) 0.3112(6) 0.056(6) Uani 0.34(4) 1 d D U P A 2
H30C H 0.734173 0.760495 0.293606 0.067 Uiso 0.34(4) 1 calc R U P A 2
H30D H 0.693063 0.652547 0.307404 0.067 Uiso 0.34(4) 1 calc R U P A 2
C29A C 0.878(3) 0.659(3) 0.3014(11) 0.059(7) Uani 0.34(4) 1 d D U P A 2
H29C H 0.887220 0.589049 0.309741 0.071 Uiso 0.34(4) 1 calc R U P A 2
H29D H 0.884589 0.665139 0.272055 0.071 Uiso 0.34(4) 1 calc R U P A 2
C28A C 0.971(3) 0.724(3) 0.3267(10) 0.060(7) Uani 0.34(4) 1 d D U P A 2
H28C H 0.979944 0.788679 0.313440 0.073 Uiso 0.34(4) 1 calc R U P A 2
H28D H 1.052140 0.690995 0.331895 0.073 Uiso 0.34(4) 1 calc R U P A 2
C27A C 0.9152(17) 0.735(3) 0.3652(7) 0.067(6) Uani 0.34(4) 1 d D U P A 2
H27C H 0.941842 0.680587 0.384420 0.081 Uiso 0.34(4) 1 calc R U P A 2
H27D H 0.939810 0.799018 0.378646 0.081 Uiso 0.34(4) 1 calc R U P A 2
O1A O 0.708(3) 0.7043(13) 0.4435(5) 0.047(5) Uani 0.44(3) 1 d D U P A 2
C19A C 0.726(2) 0.5988(13) 0.4490(5) 0.053(5) Uani 0.44(3) 1 d D U P A 2
H19C H 0.806166 0.583824 0.465156 0.063 Uiso 0.44(3) 1 calc R U P A 2
H19D H 0.719748 0.564211 0.422455 0.063 Uiso 0.44(3) 1 calc R U P A 2
C20A C 0.621(2) 0.5692(16) 0.4720(5) 0.056(5) Uani 0.44(3) 1 d D U P A 2
H20C H 0.543042 0.561124 0.453195 0.068 Uiso 0.44(3) 1 calc R U P A 2
H20D H 0.639173 0.506889 0.487386 0.068 Uiso 0.44(3) 1 calc R U P A 2
C21A C 0.6140(18) 0.6567(17) 0.5004(5) 0.052(4) Uani 0.44(3) 1 d D U P A 2
H21C H 0.529368 0.666403 0.506367 0.063 Uiso 0.44(3) 1 calc R U P A 2
H21D H 0.669082 0.646592 0.526378 0.063 Uiso 0.44(3) 1 calc R U P A 2
C22A C 0.655(3) 0.7442(15) 0.4774(7) 0.049(5) Uani 0.44(3) 1 d D U P A 2
H22C H 0.584537 0.787302 0.467455 0.059 Uiso 0.44(3) 1 calc R U P A 2
H22D H 0.716454 0.783886 0.495202 0.059 Uiso 0.44(3) 1 calc R U P A 2
C35 C 0.4898(10) 0.9061(10) 0.2443(3) 0.128(5) Uani 0.761(8) 1 d D U P B 1
H35A H 0.502912 0.857520 0.266428 0.193 Uiso 0.761(8) 1 calc R U P B 1
H35B H 0.559278 0.904534 0.228875 0.193 Uiso 0.761(8) 1 calc R U P B 1
H35C H 0.414339 0.889840 0.226128 0.193 Uiso 0.761(8) 1 calc R U P B 1
C36 C 0.4790(7) 1.0048(7) 0.2612(2) 0.090(3) Uani 0.761(8) 1 d D U P B 1
C41 C 0.3789(9) 1.0310(7) 0.2788(3) 0.099(3) Uani 0.761(8) 1 d D U P B 1
H41 H 0.314335 0.984736 0.279413 0.119 Uiso 0.761(8) 1 calc R U P B 1
C40 C 0.3703(8) 1.1241(7) 0.2957(3) 0.088(3) Uani 0.761(8) 1 d D U P B 1
H40 H 0.302341 1.138505 0.309392 0.105 Uiso 0.761(8) 1 calc R U P B 1
C39 C 0.4572(7) 1.1969(7) 0.2933(2) 0.089(3) Uani 0.761(8) 1 d D U P B 1
H39 H 0.447510 1.262500 0.302694 0.107 Uiso 0.761(8) 1 calc R U P B 1
C38 C 0.5580(9) 1.1687(8) 0.2765(3) 0.109(3) Uani 0.761(8) 1 d D U P B 1
H38 H 0.621211 1.215749 0.274893 0.130 Uiso 0.761(8) 1 calc R U P B 1
C37 C 0.5711(9) 1.0745(7) 0.2618(3) 0.093(3) Uani 0.761(8) 1 d D U P B 1
H37 H 0.644779 1.057096 0.251773 0.112 Uiso 0.761(8) 1 calc R U P B 1
C41A C 0.358(2) 1.0152(19) 0.2596(8) 0.092(6) Uani 0.239(8) 1 d D U P B 2
H41A H 0.271196 1.008170 0.255643 0.110 Uiso 0.239(8) 1 calc R U P B 2
C40A C 0.426(2) 0.9438(19) 0.2459(8) 0.109(6) Uani 0.239(8) 1 d D U P B 2
H40A H 0.389593 0.884526 0.234329 0.131 Uiso 0.239(8) 1 calc R U P B 2
C39A C 0.550(2) 0.959(2) 0.2493(9) 0.103(6) Uani 0.239(8) 1 d D U P B 2
H39A H 0.599762 0.914110 0.237122 0.124 Uiso 0.239(8) 1 calc R U P B 2
C38A C 0.601(2) 1.040(2) 0.2700(10) 0.104(6) Uani 0.239(8) 1 d D U P B 2
H38A H 0.687729 1.044492 0.276035 0.125 Uiso 0.239(8) 1 calc R U P B 2
C37A C 0.529(2) 1.113(2) 0.2821(8) 0.099(5) Uani 0.239(8) 1 d D U P B 2
H37A H 0.564202 1.173833 0.292480 0.119 Uiso 0.239(8) 1 calc R U P B 2
C36A C 0.408(2) 1.0975(19) 0.2790(8) 0.091(5) Uani 0.239(8) 1 d D U P B 2
C35A C 0.331(3) 1.177(2) 0.2917(11) 0.126(11) Uani 0.239(8) 1 d D U P B 2
H35D H 0.323564 1.229996 0.271261 0.188 Uiso 0.239(8) 1 calc R U P B 2
H35E H 0.369209 1.203678 0.317985 0.188 Uiso 0.239(8) 1 calc R U P B 2
H35F H 0.250011 1.150783 0.294309 0.188 Uiso 0.239(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 I3 3.1324(3) . ?
Ce1 I1 3.1422(3) . ?
Ce1 I2 3.1428(3) . ?
Ce1 C1 2.643(4) . ?
Ce1 C2 2.662(3) . ?
Ce1 C3 2.591(3) . ?
N5 C12 1.379(5) . ?
N5 C3 1.363(4) . ?
N5 C6 1.465(5) . ?
N2 C1 1.363(5) . ?
N2 C7 1.394(4) . ?
N2 B1 1.569(5) . ?
N3 C2 1.365(4) . ?
N3 C5 1.461(5) . ?
N3 C10 1.386(5) . ?
N6 C11 1.389(4) . ?
N6 C3 1.362(4) . ?
N6 B1 1.576(4) . ?
N4 C2 1.365(5) . ?
N4 C9 1.392(4) . ?
N4 B1 1.570(5) . ?
N1 C1 1.365(5) . ?
N1 C8 1.370(5) . ?
N1 C4 1.456(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(5) . ?
C13 C18 1.403(5) . ?
C13 C14 1.403(5) . ?
C13 B1 1.623(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.350(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(5) . ?
C12 H12 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.337(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.375(6) . ?
C15 H15 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Li1 O1 1.940(12) . ?
Li1 O4 1.909(13) . ?
Li1 O3 1.904(10) . ?
Li1 O2 1.897(9) . ?
Li1 O2A 2.001(11) . ?
Li1 O4A 1.914(11) . ?
Li1 O3A 1.890(14) . ?
Li1 O1A 1.937(14) . ?
O1 C22 1.443(11) . ?
O1 C19 1.448(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.515(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.523(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.520(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O4 C34 1.439(13) . ?
O4 C31 1.427(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.492(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.489(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.472(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O3 C30 1.439(9) . ?
O3 C27 1.429(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.499(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.504(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.511(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O2 C23 1.455(10) . ?
O2 C26 1.457(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.492(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O2A C26A 1.462(10) . ?
O2A C23A 1.460(12) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C25A 1.492(12) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C24A 1.489(13) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C23A 1.488(13) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
O4A C31A 1.434(10) . ?
O4A C34A 1.439(11) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.448(11) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.487(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.502(11) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
O3A C30A 1.438(13) . ?
O3A C27A 1.427(13) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C29A 1.512(14) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C28A 1.504(15) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C27A 1.505(14) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
O1A C19A 1.445(12) . ?
O1A C22A 1.443(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.529(12) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.519(12) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.512(13) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.457(14) . ?
C36 C41 1.366(7) . ?
C36 C37 1.382(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.384(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.365(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(7) . ?
C37 H37 0.9500 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.340(14) . ?
C41A C36A 1.362(14) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.371(14) . ?
C39A H39A 0.9500 . ?
C39A C38A 1.362(14) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.365(14) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.342(14) . ?
C36A C35A 1.46(2) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 Ce1 I1 103.942(10) . . ?
I3 Ce1 I2 100.966(9) . . ?
I1 Ce1 I2 105.428(10) . . ?
C1 Ce1 I3 157.41(8) . . ?
C1 Ce1 I1 88.92(7) . . ?
C1 Ce1 I2 93.18(8) . . ?
C1 Ce1 C2 73.69(11) . . ?
C2 Ce1 I3 88.04(7) . . ?
C2 Ce1 I1 88.12(7) . . ?
C2 Ce1 I2 161.16(7) . . ?
C3 Ce1 I3 90.79(8) . . ?
C3 Ce1 I1 153.53(8) . . ?
C3 Ce1 I2 92.89(8) . . ?
C3 Ce1 C1 70.82(11) . . ?
C3 Ce1 C2 70.27(10) . . ?
C12 N5 C6 124.1(3) . . ?
C3 N5 C12 111.1(3) . . ?
C3 N5 C6 124.7(3) . . ?
C1 N2 C7 109.3(3) . . ?
C1 N2 B1 124.1(3) . . ?
C7 N2 B1 126.2(3) . . ?
C2 N3 C5 125.1(3) . . ?
C2 N3 C10 111.1(3) . . ?
C10 N3 C5 123.7(3) . . ?
C11 N6 B1 124.7(3) . . ?
C3 N6 C11 109.7(3) . . ?
C3 N6 B1 125.6(3) . . ?
C2 N4 C9 110.0(3) . . ?
C2 N4 B1 122.0(3) . . ?
C9 N4 B1 127.7(3) . . ?
C1 N1 C8 111.6(3) . . ?
C1 N1 C4 124.5(3) . . ?
C8 N1 C4 123.9(3) . . ?
N6 C11 H11 126.1 . . ?
C12 C11 N6 107.9(3) . . ?
C12 C11 H11 126.1 . . ?
N2 C1 Ce1 122.5(2) . . ?
N2 C1 N1 104.9(3) . . ?
N1 C1 Ce1 127.5(2) . . ?
C18 C13 B1 121.6(3) . . ?
C14 C13 C18 115.5(3) . . ?
C14 C13 B1 122.3(3) . . ?
N2 C7 H7 126.0 . . ?
C8 C7 N2 108.0(3) . . ?
C8 C7 H7 126.0 . . ?
C13 C18 H18 118.8 . . ?
C17 C18 C13 122.3(4) . . ?
C17 C18 H18 118.8 . . ?
N3 C2 Ce1 129.8(2) . . ?
N3 C2 N4 104.5(3) . . ?
N4 C2 Ce1 125.1(2) . . ?
N5 C12 H12 126.8 . . ?
C11 C12 N5 106.4(3) . . ?
C11 C12 H12 126.8 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14 118.9 . . ?
N1 C8 H8 126.9 . . ?
C7 C8 N1 106.1(3) . . ?
C7 C8 H8 126.9 . . ?
N5 C3 Ce1 131.0(2) . . ?
N6 C3 Ce1 123.8(2) . . ?
N6 C3 N5 105.0(3) . . ?
N3 C10 H10 126.7 . . ?
C9 C10 N3 106.5(3) . . ?
C9 C10 H10 126.7 . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C9 H9 126.1 . . ?
C10 C9 N4 107.9(3) . . ?
C10 C9 H9 126.1 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
N2 B1 N6 109.0(3) . . ?
N2 B1 N4 105.6(3) . . ?
N2 B1 C13 113.2(3) . . ?
N6 B1 C13 106.6(3) . . ?
N4 B1 N6 108.7(3) . . ?
N4 B1 C13 113.6(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 Li1 O1 107.2(10) . . ?
O3 Li1 O1 106.2(8) . . ?
O3 Li1 O4 114.7(9) . . ?
O2 Li1 O1 110.1(7) . . ?
O2 Li1 O4 113.9(8) . . ?
O2 Li1 O3 104.5(7) . . ?
O4A Li1 O2A 98.7(6) . . ?
O4A Li1 O1A 110.6(11) . . ?
O3A Li1 O2A 108.5(13) . . ?
O3A Li1 O4A 107.7(9) . . ?
O3A Li1 O1A 116.3(13) . . ?
O1A Li1 O2A 113.6(7) . . ?
C22 O1 Li1 122.8(14) . . ?
C22 O1 C19 104.1(10) . . ?
C19 O1 Li1 126.4(10) . . ?
O1 C22 H22A 110.2 . . ?
O1 C22 H22B 110.2 . . ?
O1 C22 C21 107.5(10) . . ?
H22A C22 H22B 108.5 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C22 C21 C20 104.1(8) . . ?
H21A C21 H21B 109.0 . . ?
C20 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C19 C20 C21 104.3(8) . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
O1 C19 C20 104.5(9) . . ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C34 O4 Li1 124.4(15) . . ?
C31 O4 Li1 121.8(12) . . ?
C31 O4 C34 108.9(10) . . ?
O4 C34 H34A 110.4 . . ?
O4 C34 H34B 110.4 . . ?
O4 C34 C33 106.7(11) . . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C32 C33 C34 105.5(11) . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C31 C32 C33 105.2(10) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
O4 C31 C32 109.1(10) . . ?
O4 C31 H31A 109.9 . . ?
O4 C31 H31B 109.9 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C30 O3 Li1 128.7(8) . . ?
C27 O3 Li1 121.8(8) . . ?
C27 O3 C30 108.7(7) . . ?
O3 C30 H30A 110.1 . . ?
O3 C30 H30B 110.1 . . ?
O3 C30 C29 108.0(8) . . ?
H30A C30 H30B 108.4 . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
C30 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C30 C29 C28 103.1(8) . . ?
H29A C29 H29B 109.1 . . ?
C28 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C29 C28 C27 103.1(8) . . ?
H28A C28 H28B 109.1 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
O3 C27 C28 105.5(7) . . ?
O3 C27 H27A 110.6 . . ?
O3 C27 H27B 110.6 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C23 O2 Li1 123.5(7) . . ?
C23 O2 C26 109.4(6) . . ?
C26 O2 Li1 124.4(5) . . ?
O2 C23 H23A 110.7 . . ?
O2 C23 H23B 110.7 . . ?
O2 C23 C24 105.3(8) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C23 C24 C25 102.1(7) . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.1(7) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
O2 C26 C25 104.1(6) . . ?
O2 C26 H26A 110.9 . . ?
O2 C26 H26B 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 109.0 . . ?
C26A O2A Li1 120.1(7) . . ?
C23A O2A Li1 117.8(10) . . ?
C23A O2A C26A 108.0(9) . . ?
O2A C26A H26C 110.7 . . ?
O2A C26A H26D 110.7 . . ?
O2A C26A C25A 105.4(9) . . ?
H26C C26A H26D 108.8 . . ?
C25A C26A H26C 110.7 . . ?
C25A C26A H26D 110.7 . . ?
C26A C25A H25C 111.3 . . ?
C26A C25A H25D 111.3 . . ?
H25C C25A H25D 109.2 . . ?
C24A C25A C26A 102.5(11) . . ?
C24A C25A H25C 111.3 . . ?
C24A C25A H25D 111.3 . . ?
C25A C24A H24C 110.9 . . ?
C25A C24A H24D 110.9 . . ?
H24C C24A H24D 108.9 . . ?
C23A C24A C25A 104.5(11) . . ?
C23A C24A H24C 110.9 . . ?
C23A C24A H24D 110.9 . . ?
O2A C23A C24A 106.0(11) . . ?
O2A C23A H23C 110.5 . . ?
O2A C23A H23D 110.5 . . ?
C24A C23A H23C 110.5 . . ?
C24A C23A H23D 110.5 . . ?
H23C C23A H23D 108.7 . . ?
C31A O4A Li1 122.1(9) . . ?
C31A O4A C34A 107.7(8) . . ?
C34A O4A Li1 128.5(9) . . ?
O4A C31A H31C 110.5 . . ?
O4A C31A H31D 110.5 . . ?
O4A C31A C32A 106.0(9) . . ?
H31C C31A H31D 108.7 . . ?
C32A C31A H31C 110.5 . . ?
C32A C31A H31D 110.5 . . ?
C31A C32A H32C 110.7 . . ?
C31A C32A H32D 110.7 . . ?
C31A C32A C33A 105.4(9) . . ?
H32C C32A H32D 108.8 . . ?
C33A C32A H32C 110.7 . . ?
C33A C32A H32D 110.7 . . ?
C32A C33A H33C 110.7 . . ?
C32A C33A H33D 110.7 . . ?
C32A C33A C34A 105.2(8) . . ?
H33C C33A H33D 108.8 . . ?
C34A C33A H33C 110.7 . . ?
C34A C33A H33D 110.7 . . ?
O4A C34A C33A 106.4(8) . . ?
O4A C34A H34C 110.4 . . ?
O4A C34A H34D 110.4 . . ?
C33A C34A H34C 110.4 . . ?
C33A C34A H34D 110.4 . . ?
H34C C34A H34D 108.6 . . ?
C30A O3A Li1 130.5(14) . . ?
C27A O3A Li1 119.7(13) . . ?
C27A O3A C30A 109.7(12) . . ?
O3A C30A H30C 110.9 . . ?
O3A C30A H30D 110.9 . . ?
O3A C30A C29A 104.5(13) . . ?
H30C C30A H30D 108.9 . . ?
C29A C30A H30C 110.9 . . ?
C29A C30A H30D 110.9 . . ?
C30A C29A H29C 111.5 . . ?
C30A C29A H29D 111.5 . . ?
H29C C29A H29D 109.3 . . ?
C28A C29A C30A 101.6(14) . . ?
C28A C29A H29C 111.5 . . ?
C28A C29A H29D 111.5 . . ?
C29A C28A H28C 111.4 . . ?
C29A C28A H28D 111.4 . . ?
C29A C28A C27A 101.7(13) . . ?
H28C C28A H28D 109.3 . . ?
C27A C28A H28C 111.4 . . ?
C27A C28A H28D 111.4 . . ?
O3A C27A C28A 105.9(12) . . ?
O3A C27A H27C 110.6 . . ?
O3A C27A H27D 110.6 . . ?
C28A C27A H27C 110.6 . . ?
C28A C27A H27D 110.6 . . ?
H27C C27A H27D 108.7 . . ?
C19A O1A Li1 123.7(13) . . ?
C22A O1A Li1 120.4(14) . . ?
C22A O1A C19A 109.3(11) . . ?
O1A C19A H19C 111.2 . . ?
O1A C19A H19D 111.2 . . ?
O1A C19A C20A 102.9(11) . . ?
H19C C19A H19D 109.1 . . ?
C20A C19A H19C 111.2 . . ?
C20A C19A H19D 111.2 . . ?
C19A C20A H20C 111.3 . . ?
C19A C20A H20D 111.3 . . ?
H20C C20A H20D 109.2 . . ?
C21A C20A C19A 102.3(10) . . ?
C21A C20A H20C 111.3 . . ?
C21A C20A H20D 111.3 . . ?
C20A C21A H21C 110.9 . . ?
C20A C21A H21D 110.9 . . ?
H21C C21A H21D 108.9 . . ?
C22A C21A C20A 104.4(10) . . ?
C22A C21A H21C 110.9 . . ?
C22A C21A H21D 110.9 . . ?
O1A C22A C21A 106.7(11) . . ?
O1A C22A H22C 110.4 . . ?
O1A C22A H22D 110.4 . . ?
C21A C22A H22C 110.4 . . ?
C21A C22A H22D 110.4 . . ?
H22C C22A H22D 108.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C41 C36 C35 121.1(8) . . ?
C41 C36 C37 117.0(8) . . ?
C37 C36 C35 121.8(8) . . ?
C36 C41 H41 119.5 . . ?
C36 C41 C40 120.9(9) . . ?
C40 C41 H41 119.5 . . ?
C41 C40 H40 118.9 . . ?
C39 C40 C41 122.2(8) . . ?
C39 C40 H40 118.9 . . ?
C40 C39 H39 122.0 . . ?
C38 C39 C40 115.9(8) . . ?
C38 C39 H39 122.0 . . ?
C39 C38 H38 118.8 . . ?
C39 C38 C37 122.3(9) . . ?
C37 C38 H38 118.9 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.3(9) . . ?
C38 C37 H37 119.4 . . ?
C40A C41A H41A 118.8 . . ?
C40A C41A C36A 122.5(17) . . ?
C36A C41A H41A 118.7 . . ?
C41A C40A H40A 121.3 . . ?
C41A C40A C39A 117.5(17) . . ?
C39A C40A H40A 121.3 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.1(17) . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 119.7 . . ?
C39A C38A C37A 120.5(17) . . ?
C37A C38A H38A 119.7 . . ?
C38A C37A H37A 120.7 . . ?
C36A C37A C38A 118.6(17) . . ?
C36A C37A H37A 120.7 . . ?
C41A C36A C35A 121.4(18) . . ?
C37A C36A C41A 119.8(16) . . ?
C37A C36A C35A 118.3(18) . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C7 C8 N1 1.3(4) . . . . ?
N3 C10 C9 N4 -0.7(4) . . . . ?
N6 C11 C12 N5 -0.3(4) . . . . ?
C11 N6 C3 Ce1 -175.4(2) . . . . ?
C11 N6 C3 N5 0.1(4) . . . . ?
C11 N6 B1 N2 122.1(3) . . . . ?
C11 N6 B1 N4 -123.3(3) . . . . ?
C11 N6 B1 C13 -0.4(4) . . . . ?
C1 N2 C7 C8 -2.8(4) . . . . ?
C1 N2 B1 N6 42.8(4) . . . . ?
C1 N2 B1 N4 -73.8(4) . . . . ?
C1 N2 B1 C13 161.3(3) . . . . ?
C1 N1 C8 C7 0.7(4) . . . . ?
C13 C18 C17 C16 0.2(6) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C7 N2 C1 Ce1 -153.2(2) . . . . ?
C7 N2 C1 N1 3.1(4) . . . . ?
C7 N2 B1 N6 -145.1(3) . . . . ?
C7 N2 B1 N4 98.3(4) . . . . ?
C7 N2 B1 C13 -26.7(5) . . . . ?
C18 C13 C14 C15 -3.8(5) . . . . ?
C18 C13 B1 N2 161.1(3) . . . . ?
C18 C13 B1 N6 -79.1(4) . . . . ?
C18 C13 B1 N4 40.7(4) . . . . ?
C18 C17 C16 C15 -2.6(6) . . . . ?
C2 N3 C10 C9 -0.4(4) . . . . ?
C2 N4 C9 C10 1.6(4) . . . . ?
C2 N4 B1 N2 62.9(4) . . . . ?
C2 N4 B1 N6 -53.9(4) . . . . ?
C2 N4 B1 C13 -172.5(3) . . . . ?
C12 N5 C3 Ce1 174.8(3) . . . . ?
C12 N5 C3 N6 -0.3(4) . . . . ?
C5 N3 C2 Ce1 10.4(5) . . . . ?
C5 N3 C2 N4 -178.7(3) . . . . ?
C5 N3 C10 C9 179.6(3) . . . . ?
C14 C13 C18 C17 2.9(5) . . . . ?
C14 C13 B1 N2 -28.4(5) . . . . ?
C14 C13 B1 N6 91.3(4) . . . . ?
C14 C13 B1 N4 -148.9(3) . . . . ?
C8 N1 C1 Ce1 152.3(3) . . . . ?
C8 N1 C1 N2 -2.4(4) . . . . ?
C3 N5 C12 C11 0.4(4) . . . . ?
C3 N6 C11 C12 0.1(4) . . . . ?
C3 N6 B1 N2 -59.6(4) . . . . ?
C3 N6 B1 N4 55.1(4) . . . . ?
C3 N6 B1 C13 177.9(3) . . . . ?
C10 N3 C2 Ce1 -169.5(2) . . . . ?
C10 N3 C2 N4 1.4(4) . . . . ?
C6 N5 C12 C11 178.3(4) . . . . ?
C6 N5 C3 Ce1 -3.1(6) . . . . ?
C6 N5 C3 N6 -178.2(4) . . . . ?
C9 N4 C2 Ce1 169.6(2) . . . . ?
C9 N4 C2 N3 -1.8(4) . . . . ?
C9 N4 B1 N2 -110.4(4) . . . . ?
C9 N4 B1 N6 132.8(3) . . . . ?
C9 N4 B1 C13 14.2(5) . . . . ?
C17 C16 C15 C14 1.7(6) . . . . ?
B1 N2 C1 Ce1 20.1(4) . . . . ?
B1 N2 C1 N1 176.3(3) . . . . ?
B1 N2 C7 C8 -175.9(3) . . . . ?
B1 N6 C11 C12 178.7(3) . . . . ?
B1 N6 C3 Ce1 6.0(5) . . . . ?
B1 N6 C3 N5 -178.5(3) . . . . ?
B1 N4 C2 Ce1 -4.7(4) . . . . ?
B1 N4 C2 N3 -176.2(3) . . . . ?
B1 N4 C9 C10 175.6(3) . . . . ?
B1 C13 C18 C17 173.9(3) . . . . ?
B1 C13 C14 C15 -174.7(3) . . . . ?
C4 N1 C1 Ce1 -28.4(5) . . . . ?
C4 N1 C1 N2 176.9(3) . . . . ?
C4 N1 C8 C7 -178.6(4) . . . . ?
Li1 O1 C22 C21 118.7(19) . . . . ?
Li1 O1 C19 C20 -111.4(16) . . . . ?
Li1 O4 C34 C33 142(2) . . . . ?
Li1 O4 C31 C32 -155.9(14) . . . . ?
Li1 O3 C30 C29 169.5(13) . . . . ?
Li1 O3 C27 C28 -149.8(11) . . . . ?
Li1 O2 C23 C24 -174.8(8) . . . . ?
Li1 O2 C26 C25 148.5(8) . . . . ?
Li1 O2A C26A C25A -120.3(13) . . . . ?
Li1 O2A C23A C24A 144.3(14) . . . . ?
Li1 O4A C31A C32A -164.4(12) . . . . ?
Li1 O4A C34A C33A 178.6(16) . . . . ?
Li1 O3A C30A C29A -166(3) . . . . ?
Li1 O3A C27A C28A -168(2) . . . . ?
Li1 O1A C19A C20A -120.0(18) . . . . ?
Li1 O1A C22A C21A 141(2) . . . . ?
O1 Li1 O2 C23 -45.8(12) . . . . ?
O1 Li1 O2 C26 154.9(9) . . . . ?
O1 C22 C21 C20 14(2) . . . . ?
C22 O1 C19 C20 40.2(19) . . . . ?
C22 C21 C20 C19 9.9(19) . . . . ?
C21 C20 C19 O1 -30.8(15) . . . . ?
C19 O1 C22 C21 -34(2) . . . . ?
O4 Li1 O2 C23 74.6(12) . . . . ?
O4 Li1 O2 C26 -84.7(11) . . . . ?
O4 C34 C33 C32 21(3) . . . . ?
C34 O4 C31 C32 0(3) . . . . ?
C34 C33 C32 C31 -21(3) . . . . ?
C33 C32 C31 O4 13(3) . . . . ?
C31 O4 C34 C33 -13(3) . . . . ?
O3 Li1 O2 C23 -159.4(10) . . . . ?
O3 Li1 O2 C26 41.2(9) . . . . ?
O3 C30 C29 C28 -20.2(17) . . . . ?
C30 O3 C27 C28 20.8(13) . . . . ?
C30 C29 C28 C27 31.8(16) . . . . ?
C29 C28 C27 O3 -32.9(14) . . . . ?
C27 O3 C30 C29 -0.2(16) . . . . ?
O2 C23 C24 C25 33.5(12) . . . . ?
C23 O2 C26 C25 -13.3(11) . . . . ?
C23 C24 C25 C26 -41.1(11) . . . . ?
C24 C25 C26 O2 33.6(10) . . . . ?
C26 O2 C23 C24 -12.7(12) . . . . ?
O2A Li1 O3A C30A -99(3) . . . . ?
O2A Li1 O3A C27A 78(2) . . . . ?
O2A C26A C25A C24A -33.9(17) . . . . ?
C26A O2A C23A C24A 4.2(19) . . . . ?
C26A C25A C24A C23A 36(2) . . . . ?
C25A C24A C23A O2A -26(2) . . . . ?
C23A O2A C26A C25A 18.7(16) . . . . ?
O4A Li1 O3A C30A 7(3) . . . . ?
O4A Li1 O3A C27A -175.8(19) . . . . ?
O4A C31A C32A C33A -30.3(18) . . . . ?
C31A O4A C34A C33A -16.3(19) . . . . ?
C31A C32A C33A C34A 20.0(19) . . . . ?
C32A C33A C34A O4A -2.4(19) . . . . ?
C34A O4A C31A C32A 29.4(18) . . . . ?
O3A C30A C29A C28A -35(3) . . . . ?
C30A O3A C27A C28A 10(3) . . . . ?
C30A C29A C28A C27A 40(3) . . . . ?
C29A C28A C27A O3A -31(3) . . . . ?
C27A O3A C30A C29A 16(3) . . . . ?
O1A Li1 O3A C30A 131(3) . . . . ?
O1A Li1 O3A C27A -51(2) . . . . ?
O1A C19A C20A C21A -37.8(18) . . . . ?
C19A O1A C22A C21A -12(3) . . . . ?
C19A C20A C21A C22A 31(2) . . . . ?
C20A C21A C22A O1A -13(3) . . . . ?
C22A O1A C19A C20A 31(2) . . . . ?
C35 C36 C41 C40 178.5(8) . . . . ?
C35 C36 C37 C38 177.6(8) . . . . ?
C36 C41 C40 C39 4.5(15) . . . . ?
C41 C36 C37 C38 -4.9(13) . . . . ?
C41 C40 C39 C38 -5.8(14) . . . . ?
C40 C39 C38 C37 1.8(15) . . . . ?
C39 C38 C37 C36 3.6(17) . . . . ?
C37 C36 C41 C40 1.0(12) . . . . ?
C41A C40A C39A C38A 7(3) . . . . ?
C40A C41A C36A C37A 5(3) . . . . ?
C40A C41A C36A C35A 176.5(16) . . . . ?
C40A C39A C38A C37A -10(4) . . . . ?
C39A C38A C37A C36A 10(3) . . . . ?
C38A C37A C36A C41A -8(3) . . . . ?
C38A C37A C36A C35A -179(2) . . . . ?
C36A C41A C40A C39A -4.9(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'In fomblin on a loop'
_olex2_submission_original_sample_id Li[CeI3trisNHC]
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_pla21033_refinalized_0_83
_database_code_depnum_ccdc_archive 'CCDC 2235953'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"bis-phenyl(tris(3-methylimidazol-1-yl-2-ylidene)borate (2,2'-bipyridyl radical anion) cerium(iii) toluene solvate"
_chemical_formula_moiety         'C46 H48 B2 Ce N14, C7 H8'
_chemical_formula_sum            'C53 H56 B2 Ce N14'
_chemical_formula_weight         1050.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce1 N14 B2 C53 H56 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.31031(17)
_cell_length_b                   8.65621(4)
_cell_length_c                   22.48352(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.4313(7)
_cell_angle_gamma                90
_cell_volume                     5012.44(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    121696
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3120
_cell_measurement_theta_min      3.2280
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    7.422
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.2146
0 0 14 0.0274
17 1 -2 0.0766
10 1 -14 0.0743
16 0 -11 0.0255
-15 0 11 0.0385
-12 4 7 0.1550
-1 0 -2 0.0430
1 -1 0 0.1747
12 0 6 0.0170
-17 0 0 0.0332

_exptl_crystal_preparation       
'salt metathesis from K[bipy] and CeTCMe2I in thf'
_exptl_crystal_recrystallization_method 'from toluene/thf'
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0026 1.9985 0.9951 -0.1823 -0.2907 0.1183
0.0344 -0.2779 13.7380 -0.8298 0.1095 -0.5472
16.8140 1.3792 -1.8593 0.1319 -0.7135 -0.6881
10.3360 0.9757 -13.7538 0.8507 -0.5213 0.0677
15.7702 -0.3566 -10.5424 0.7659 -0.4696 -0.4391
-14.9366 0.0702 11.4999 -0.8026 0.4920 0.3372
-12.3590 3.6794 7.4051 -0.7532 -0.1393 0.6429
-1.0002 -0.0011 -1.9993 0.1173 0.0198 0.1277
0.9982 -0.9988 0.0023 0.0663 0.1181 -0.1297
12.4738 -0.0606 6.3614 -0.3137 -0.3299 -0.8904
-16.7199 -0.1090 0.0183 -0.0947 0.5135 0.8528

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            181665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  25.00   0.50    0.14    --  -47.95  40.00  -1.00  136
  2  ω   -121.00 -36.00   0.50    0.14    --  -47.95 -40.00-155.00  170
  3  ω     36.00 121.00   0.50    0.14    --   47.95  40.00  -1.00  170
  4  ω    -25.00  44.00   0.50    0.14    --   47.95 -40.00-155.00  138
  5  ω    -39.00 -13.00   0.50    0.54    --  -86.25  40.00  -1.00   52
  6  ω   -140.00-115.00   0.50    0.54    --  -86.25 -40.00-155.00   50
  7  ω    112.00 137.00   0.50    0.54    --  107.75  40.00  -1.00   50
  8  ω     -1.00  25.00   0.50    0.14    --   22.00  77.00 -59.77   52
  9  ω      6.00  31.00   0.50    0.14    --   26.00  71.00 102.12   50
 10  ω      6.00  31.00   0.50    0.14    --   26.00  71.00 170.54   50
 11  ω     11.00  36.00   0.50    0.14    --   30.00  67.00  25.73   50
 12  ω     11.00  36.00   0.50    0.14    --   30.00  67.00  46.55   50
 13  ω     11.00  36.00   0.50    0.14    --   30.00  67.00 -99.19   50
 14  ω     23.00  48.00   0.50    0.14    --   38.00  61.00 -53.26   50
 15  ω     24.00  49.00   0.50    0.14    --   38.00  60.00 -99.58   50
 16  ω     22.00  47.00   0.50    0.14    --   38.00  61.00  97.44   50
 17  ω     22.00  47.00   0.50    0.14    --   38.00  60.00-161.66   50
 18  ω     22.00  47.00   0.50    0.14    --   38.00  61.00 142.77   50
 19  ω     22.00  47.00   0.50    0.14    --   38.00  61.00  -6.66   50
 20  ω    -52.00 -27.00   0.50    0.14    --  -42.00 -59.00 -89.32   50
 21  ω    -52.00 -26.00   0.50    0.14    --  -42.00 -59.00 -64.22   52
 22  ω    -57.00 -27.00   0.50    0.14    --  -42.00 -56.00 151.50   60
 23  ω    -79.00 -13.00   0.50    0.14    --  -47.95 125.00  60.00  132
 24  ω     37.00  82.00   0.50    0.14    --   47.95  19.00-180.00   90
 25  ω     51.00  81.00   0.50    0.14    --   47.95  19.00 -30.00   60
 26  ω     84.00 109.00   0.50    0.14    --   47.95  19.00 -30.00   50
 27  ω     35.00  96.00   0.50    0.14    --   47.95-125.00 120.00  122
 28  ω     34.00  72.00   0.50    0.14    --   47.95  54.00 132.64   76
 29  ω    -68.00 -39.00   0.50    0.14    --  -54.00 -56.00 105.04   58
 30  ω   -124.00 -76.00   0.50    0.14    --  -54.00 -56.00 105.04   96
 31  ω     82.00 119.00   0.50    0.14    --   54.00  56.00  57.34   74
 32  ω     39.00  76.00   0.50    0.14    --   54.00  56.00  57.34   74
 33  ω    -94.00 -43.00   0.50    0.14    --  -58.00 -56.00-111.44  102
 34  ω    -88.00 -43.00   0.50    0.14    --  -58.00 -56.00 -95.45   90
 35  ω    -77.00 -44.00   0.50    0.14    --  -58.00 -54.00 -42.26   66
 36  ω    -78.00 -43.00   0.50    0.14    --  -58.00 -56.00 148.20   70
 37  ω    -70.00 -43.00   0.50    0.14    --  -58.00 -56.00 127.98   54
 38  ω    -82.00 -43.00   0.50    0.14    --  -58.00 -56.00 -59.91   78
 39  ω    -75.00 -44.00   0.50    0.14    --  -58.00 -54.00  85.62   62
 40  ω   -129.00-103.00   0.50    0.14    --  -58.00 -54.00  85.62   52
 41  ω    -70.00 -43.00   0.50    0.14    --  -58.00 -56.00-157.62   54
 42  ω   -103.00 -77.00   0.50    0.14    --  -58.00 -56.00-157.62   52
 43  ω     44.00  70.00   0.50    0.14    --   58.00  56.00 139.06   52
 44  ω    -83.00 -55.00   0.50    0.54    --  -70.00 -55.00  24.73   56
 45  ω    -81.00 -55.00   0.50    0.54    --  -70.00 -55.00  59.73   52
 46  ω    -82.00 -56.00   0.50    0.54    --  -70.00 -54.00-124.44   52
 47  ω    -88.00 -56.00   0.50    0.54    --  -70.00 -54.00  -2.32   64
 48  ω     55.00  81.00   0.50    0.14    --   70.00  56.00 -16.79   52
 49  ω    -93.00 -60.00   0.50    0.54    --  -74.00 -56.00  16.36   66
 50  ω     61.00  88.00   0.50    0.14    --   74.00  52.00-120.27   54
 51  ω    -86.00 -60.00   0.50    0.54    --  -74.00 -55.00  47.26   52
 52  ω    -98.00 -59.00   0.50    0.54    --  -74.00 -55.00-156.92   78
 53  ω   -129.00 -63.00   0.50    0.54    --  -78.00 -56.00 134.96  132
 54  ω    -88.00 -63.00   0.50    0.54    --  -78.00 -56.00-170.73   50
 55  ω    -91.00 -65.00   0.50    0.54    --  -78.00 -56.00-141.13   52
 56  ω    -89.00 -63.00   0.50    0.54    --  -78.00 -56.00  -9.84   52
 57  ω    -89.00 -63.00   0.50    0.54    --  -78.00 -56.00 -64.75   52
 58  ω    -88.00 -63.00   0.50    0.54    --  -78.00 -56.00 -44.16   50
 59  ω   -153.00-127.00   0.50    0.54    --  -82.00 -55.00  90.79   52
 60  ω    -92.00 -67.00   0.50    0.54    --  -82.00 -55.00  90.79   50
 61  ω     14.00 107.00   0.50    0.54    --   86.00-101.00  13.81  186
 62  ω   -159.00-130.00   0.50    0.54    --  -86.25 -54.00 125.73   58
 63  ω   -123.00 -72.00   0.50    0.54    --  -86.25 -54.00 155.36  102
 64  ω   -111.00 -72.00   0.50    0.54    --  -86.25 -55.00  -5.68   78
 65  ω   -123.00 -72.00   0.50    0.54    --  -86.25 -54.00  10.71  102
 66  ω   -103.00 -73.00   0.50    0.54    --  -86.25 -53.00  38.22   60
 67  ω    -97.00 -72.00   0.50    0.54    --  -86.25 -55.00 -39.82   50
 68  ω    -97.00 -72.00   0.50    0.54    --  -86.25 -55.00 111.50   50
 69  ω    -99.00 -73.00   0.50    0.54    --  -86.25 -55.00  79.78   52
 70  ω    -99.00 -73.00   0.50    0.54    --  -86.25 -54.00 -99.32   52
 71  ω    -99.00 -74.00   0.50    0.54    --  -86.25 -55.00-111.01   50
 72  ω    -97.00 -72.00   0.50    0.54    --  -86.25 -55.00 -70.42   50
 73  ω   -107.00 -72.00   0.50    0.54    --  -86.25 -55.00 -19.63   70
 74  ω   -108.00 -72.00   0.50    0.54    --  -86.25 -54.00 125.73   72
 75  ω    -98.00 -72.00   0.50    0.54    --  -86.25 -55.00-124.06   52
 76  ω   -105.00 -72.00   0.50    0.54    --  -86.25 -55.00 -82.14   66
 77  ω    -98.00 -72.00   0.50    0.54    --  -86.25 -53.00 -50.39   52
 78  ω   -115.00 -72.00   0.50    0.54    --  -86.25 -54.00 168.92   86
 79  ω    -97.00 -72.00   0.50    0.54    --  -86.25 -54.00  50.61   50
 80  ω   -102.00 -72.00   0.50    0.54    --  -86.25 -54.00-174.26   60
 81  ω   -103.00 -72.00   0.50    0.54    --  -86.25 -55.00  29.60   62
 82  ω     35.00  70.00   0.50    0.54    --  107.75-125.00 150.00   70
 83  ω     96.00 178.00   0.50    0.54    --  107.75  54.00 -16.76  164
 84  ω     43.00  69.00   0.50    0.54    --  107.75 -61.00 -60.00   52
 85  ω    140.00 166.00   0.50    0.54    --  107.75  45.00 150.00   52
 86  ω    102.00 128.00   0.50    0.54    --  107.75  45.00 150.00   52
 87  ω     91.00 175.00   0.50    0.54    --  107.75  61.00 -60.00  168
 88  ω     91.00 117.00   0.50    0.54    --  107.75  61.00-120.00   52
 89  ω    106.00 163.00   0.50    0.54    --  107.75 125.00 -90.00  114
 90  ω     97.00 132.00   0.50    0.54    --  107.75  45.00  60.00   70
 91  ω     91.00 120.00   0.50    0.54    --  107.75  61.00   0.00   58
 92  ω     81.00 106.00   0.50    0.54    --  107.75 -94.00-150.00   50
 93  ω     39.00  75.00   0.50    0.54    --  107.75 -94.00-150.00   72
 94  ω    135.00 178.00   0.50    0.54    --  107.75  51.00-154.02   86
 95  ω     36.00  71.00   0.50    0.54    --  107.75 -61.00  30.00   70
 96  ω     94.00 119.00   0.50    0.54    --  107.75  51.00-154.02   50
 97  ω    139.00 178.00   0.50    0.54    --  107.75  61.00  90.00   78
 98  ω    126.00 178.00   0.50    0.54    --  107.75  77.00  60.00  104
 99  ω     95.00 175.00   0.50    0.54    --  107.75  45.00-120.00  160
100  ω     37.00  98.00   0.50    0.54    --  107.75-125.00  90.00  122
101  ω     96.00 178.00   0.50    0.54    --  107.75  45.00  30.00  164
102  ω     91.00 121.00   0.50    0.54    --  107.75  61.00  90.00   60
103  ω     36.00 106.00   0.50    0.54    --  107.75 -94.00 -60.00  140
104  ω     91.00 172.00   0.50    0.54    --  107.75  61.00 -30.00  162
105  ω    107.00 155.00   0.50    0.54    --  107.75 125.00-120.00   96
106  ω     35.00  81.00   0.50    0.54    --  107.75-125.00 -90.00   92
107  ω     81.00 106.00   0.50    0.54    --  107.75 -94.00 120.00   50
108  ω     97.00 122.00   0.50    0.54    --  107.75  45.00-180.00   50
109  ω    134.00 160.00   0.50    0.54    --  107.75  45.00-180.00   52
110  ω     53.00 106.00   0.50    0.54    --  107.75 -94.00  30.00  106
111  ω     36.00  69.00   0.50    0.54    --  107.75 -94.00 120.00   66
112  ω     91.00 178.00   0.50    0.54    --  107.75  61.00 150.00  174
113  ω     95.00 152.00   0.50    0.54    --  107.75  45.00  90.00  114
114  ω     39.00 106.00   0.50    0.54    --  107.75 -98.00-155.04  134
115  ω     35.00  73.00   0.50    0.54    --  107.75 -61.00 -30.00   76
116  ω     91.00 129.00   0.50    0.54    --  107.75  61.00-150.00   76
117  ω     36.00  94.00   0.50    0.54    --  107.75-125.00   0.00  116
118  ω     35.00 107.00   0.50    0.54    --  107.75-108.00  17.58  144
119  ω    148.00 175.00   0.50    0.54    --  107.75  45.00 120.00   54
120  ω     96.00 127.00   0.50    0.54    --  107.75  45.00 120.00   62
121  ω     37.00  74.00   0.50    0.54    --  107.75 -94.00 -90.00   74
122  ω     79.00 105.00   0.50    0.54    --  107.75 -94.00 -90.00   52
123  ω     96.00 152.00   0.50    0.54    --  107.75  45.00 -60.00  112
124  ω     91.00 165.00   0.50    0.54    --  107.75  61.00-180.00  148
125  ω     55.00 106.00   0.50    0.54    --  107.75 -94.00  90.00  102
126  ω     91.00 162.00   0.50    0.54    --  107.75  61.00 120.00  142
127  ω    139.00 165.00   0.50    0.54    --  107.75  61.00  30.00   52
128  ω     81.00 106.00   0.50    0.54    --  107.75 -94.00 150.00   50
129  ω     91.00 178.00   0.50    0.54    --  107.75  61.00 -90.00  174
130  ω     91.00 138.00   0.50    0.54    --  107.75  61.00  30.00   94
131  ω     96.00 125.00   0.50    0.54    --  107.75  45.00 -30.00   58
132  ω    137.00 164.00   0.50    0.54    --  107.75  61.00  60.00   54
133  ω     75.00 112.00   0.50    0.54    --  107.75-125.00 150.00   74
134  ω     92.00 126.00   0.50    0.54    --  107.75  61.00  60.00   68
135  ω    126.00 168.00   0.50    0.54    --  107.75  61.00-120.00   84
136  ω     35.00  66.00   0.50    0.54    --  107.75 -94.00 150.00   62
137  ω     36.00 110.00   0.50    0.54    --  107.75-125.00 120.00  148
138  ω     38.00  66.00   0.50    0.54    --  107.75 -61.00   0.00   56
139  ω     37.00 106.00   0.50    0.54    --  107.75 -94.00-120.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059926000
_diffrn_orient_matrix_UB_12      -0.0605155000
_diffrn_orient_matrix_UB_13      -0.0616409000
_diffrn_orient_matrix_UB_21      -0.0297435000
_diffrn_orient_matrix_UB_22      -0.1479305000
_diffrn_orient_matrix_UB_23      0.0050540000
_diffrn_orient_matrix_UB_31      -0.0515589000
_diffrn_orient_matrix_UB_32      0.0782639000
_diffrn_orient_matrix_UB_33      -0.0381192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8897
_reflns_number_total             9180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     493
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.7646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          
'Toluene is disordered; restraints including SADI, DANG were used to give a reasonable geometry of the toluene moieties. Ellipsoids were restrained using RIGU, SIMU and ISOR to again give a reasonable model of the toluene molecule. Restraints were not required for the main residue of the complex.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C48
 1.51 with sigma of 0.02
 C48-C53 = C48-C49 = C52-C51
 1.39 with sigma of 0.02
 C53-C52 = C51-C50 = C50-C49
 1.38 with sigma of 0.02
 C48-C52
 2.42 with sigma of 0.04
 C53-C51
 2.39 with sigma of 0.04
 C48-C50
 2.41 with sigma of 0.04
 C52-C50 = C51-C49
 2.4 with sigma of 0.04
 C47-C53 = C47-C49
 2.52 with sigma of 0.04
 C48-C53 \\sim C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C49 \\sim C49-C48
 with sigma of 0.02
 C48-C50 \\sim C48-C52 \\sim C49-C51 \\sim C53-C49 \\sim C52-C50 \\sim C53-C51
 with sigma of 0.04
 C47-C49 \\sim C47-C53
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C53-C49 \\sim C53A-C49A
 with sigma of 0.04
 C48-C53 \\sim C48A-C53A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C47-C53 \\sim C47A-C53A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C48-C52 \\sim C48A-C52A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C51-C49 \\sim C51A-C49A
 with sigma of 0.04
3. Restrained planarity
 C47, C48, C53, C52, C51, C50, C49
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47A \\sim C47 \\sim C48 \\sim C53 \\sim C49 \\sim C52 \\sim C50 \\sim C51
\\sim C49A \\sim C50A \\sim C53A \\sim C51A \\sim C52A \\sim C48A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C53A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C51) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 C47, C48, C53, C52, C51, C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C48A, C53A, C52A, C51A, C50A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=Sof(C49A)=Sof(H49A)=
 Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=
 Sof(H53A)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(C53)=Sof(H53)=Sof(C52)=
 Sof(H52)=Sof(C51)=Sof(H51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C25(H25), C18(H18), C8(H8), C46(H46), C9(H9), C28(H28),
 C24(H24), C42(H42), C31(H31), C23(H23), C27(H27), C45(H45), C26(H26), C12(H12),
  C43(H43), C34(H34), C15(H15), C40(H40), C36(H36), C32(H32), C11(H11),
 C33(H33), C17(H17), C44(H44), C14(H14), C38(H38), C37(H37), C39(H39), C53(H53),
  C52(H52), C51(H51), C50(H50), C49(H49), C49A(H49A), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A)
7.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C13(H13A,H13B,H13C), C7(H7A,H7B,
 H7C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C47(H47A,H47B,H47C), C47A(H47D,
 H47E,H47F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.22433(2) 0.83587(2) 0.62407(2) 0.01572(4) Uani 1 1 d . . . . .
N12 N 0.13734(5) 0.78712(16) 0.71350(6) 0.0187(3) Uani 1 1 d . . . . .
N14 N 0.19350(5) 1.02657(15) 0.74880(6) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.32455(6) 0.67193(14) 0.57447(7) 0.0194(3) Uani 1 1 d . . . . .
N7 N 0.35020(6) 0.65573(14) 0.69411(7) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.13453(5) 0.75784(16) 0.53699(6) 0.0208(3) Uani 1 1 d . . . . .
N6 N 0.32490(6) 1.13335(16) 0.63685(7) 0.0229(3) Uani 1 1 d . . . . .
N9 N 0.11790(6) 1.12160(16) 0.55356(6) 0.0209(3) Uani 1 1 d . . . . .
N5 N 0.35972(5) 0.90891(16) 0.63926(6) 0.0194(3) Uani 1 1 d . . . . .
N8 N 0.31303(6) 0.60536(18) 0.76278(6) 0.0248(3) Uani 1 1 d . . . . .
N11 N 0.15771(6) 0.55426(16) 0.69745(6) 0.0238(3) Uani 1 1 d . . . . .
N4 N 0.25598(5) 0.58758(16) 0.50255(6) 0.0215(3) Uani 1 1 d . . . . .
N13 N 0.27664(5) 1.05573(16) 0.77963(6) 0.0216(3) Uani 1 1 d . . . . .
N10 N 0.12068(5) 1.01963(15) 0.64215(6) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.20809(6) 0.92201(16) 0.50624(6) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.23654(6) 0.98794(18) 0.73365(7) 0.0201(3) Uani 1 1 d . . . . .
C29 C 0.12213(7) 0.81151(19) 0.47540(8) 0.0221(3) Uani 1 1 d . . . . .
C21 C 0.20759(7) 1.11844(19) 0.80262(7) 0.0215(3) Uani 1 1 d . . . . .
H21 H 0.184711 1.160649 0.822256 0.026 Uiso 1 1 calc R U . . .
C20 C 0.25944(7) 1.1368(2) 0.82188(8) 0.0234(3) Uani 1 1 d . . . . .
H20 H 0.280108 1.194041 0.857413 0.028 Uiso 1 1 calc R U . . .
C4 C 0.17075(7) 0.70429(19) 0.69245(7) 0.0198(3) Uani 1 1 d . . . . .
C35 C 0.42343(7) 0.67042(18) 0.64687(9) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.09650(8) 0.6828(2) 0.55134(9) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.104283 0.648482 0.593619 0.029 Uiso 1 1 calc R U . . .
C18 C 0.10328(7) 0.6888(2) 0.72869(8) 0.0243(4) Uani 1 1 d . . . . .
H18 H 0.075856 0.718904 0.743373 0.029 Uiso 1 1 calc R U . . .
C1 C 0.27399(7) 0.63058(19) 0.56460(8) 0.0198(3) Uani 1 1 d . . . . .
C30 C 0.16145(7) 0.89136(19) 0.45889(7) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.29266(7) 0.6085(2) 0.47363(8) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.288673 0.588663 0.430716 0.033 Uiso 1 1 calc R U . . .
C2 C 0.30634(7) 0.68680(19) 0.70862(8) 0.0207(3) Uani 1 1 d . . . . .
C46 C 0.06521(7) 1.16343(17) 0.72473(9) 0.0220(4) Uani 1 1 d . . . . .
H46 H 0.061884 1.203023 0.684168 0.026 Uiso 1 1 calc R U . . .
C22 C 0.13215(8) 1.2128(2) 0.50723(8) 0.0276(4) Uani 1 1 d . . . . .
H22A H 0.119998 1.319286 0.507487 0.041 Uiso 1 1 calc R U . . .
H22B H 0.116033 1.168056 0.465195 0.041 Uiso 1 1 calc R U . . .
H22C H 0.169987 1.212465 0.517890 0.041 Uiso 1 1 calc R U . . .
C6 C 0.15220(6) 1.07744(18) 0.61083(7) 0.0191(3) Uani 1 1 d . . . . .
C41 C 0.09839(6) 1.03845(18) 0.74793(7) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.31485(7) 0.97983(19) 0.63870(8) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.33530(8) 0.66273(19) 0.51839(9) 0.0262(4) Uani 1 1 d . . . . .
H9 H 0.367138 0.689909 0.512658 0.031 Uiso 1 1 calc R U . . .
C28 C 0.07183(7) 0.7839(2) 0.43128(8) 0.0279(4) Uani 1 1 d . . . . .
H28 H 0.063488 0.821811 0.389426 0.033 Uiso 1 1 calc R U . . .
C24 C 0.06921(7) 1.0210(2) 0.60280(8) 0.0236(3) Uani 1 1 d . . . . .
H24 H 0.040366 0.982461 0.612902 0.028 Uiso 1 1 calc R U . . .
C42 C 0.10146(7) 0.98525(19) 0.80810(8) 0.0231(3) Uani 1 1 d . . . . .
H42 H 0.123159 0.899386 0.825521 0.028 Uiso 1 1 calc R U . . .
C31 C 0.15419(8) 0.9397(2) 0.39586(8) 0.0289(4) Uani 1 1 d . . . . .
H31 H 0.122395 0.917455 0.363390 0.035 Uiso 1 1 calc R U . . .
C23 C 0.06745(7) 1.0864(2) 0.54801(8) 0.0250(4) Uani 1 1 d . . . . .
H23 H 0.037349 1.104800 0.512472 0.030 Uiso 1 1 calc R U . . .
C27 C 0.03531(7) 0.7040(2) 0.44792(9) 0.0299(4) Uani 1 1 d . . . . .
H27 H 0.002076 0.684158 0.417826 0.036 Uiso 1 1 calc R U . . .
C45 C 0.03671(7) 1.2324(2) 0.75889(9) 0.0279(4) Uani 1 1 d . . . . .
H45 H 0.014304 1.316812 0.741389 0.033 Uiso 1 1 calc R U . . .
C26 C 0.04770(8) 0.6516(2) 0.51036(9) 0.0295(4) Uani 1 1 d . . . . .
H26 H 0.023122 0.596494 0.523724 0.035 Uiso 1 1 calc R U . . .
C12 C 0.38192(7) 0.5535(2) 0.73794(8) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.414222 0.513240 0.737722 0.031 Uiso 1 1 calc R U . . .
C43 C 0.07384(7) 1.0540(2) 0.84306(8) 0.0270(4) Uani 1 1 d . . . . .
H43 H 0.077382 1.016023 0.883928 0.032 Uiso 1 1 calc R U . . .
C34 C 0.24481(7) 0.9978(2) 0.48968(8) 0.0269(4) Uani 1 1 d . . . . .
H34 H 0.277012 1.017158 0.521909 0.032 Uiso 1 1 calc R U . . .
C15 C 0.39552(7) 1.0190(2) 0.63639(9) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.429397 0.999085 0.635230 0.033 Uiso 1 1 calc R U . . .
C19 C 0.33152(7) 1.0425(2) 0.78666(9) 0.0310(4) Uani 1 1 d . . . . .
H19A H 0.336304 0.958343 0.759966 0.047 Uiso 1 1 calc R U . . .
H19B H 0.351604 1.020682 0.830826 0.047 Uiso 1 1 calc R U . . .
H19C H 0.343545 1.139722 0.773898 0.047 Uiso 1 1 calc R U . . .
C40 C 0.46623(7) 0.7337(2) 0.69394(9) 0.0314(4) Uani 1 1 d . . . . .
H40 H 0.461312 0.823514 0.715566 0.038 Uiso 1 1 calc R U . . .
C36 C 0.43344(7) 0.5376(2) 0.61746(9) 0.0278(4) Uani 1 1 d . . . . .
H36 H 0.405630 0.490627 0.585154 0.033 Uiso 1 1 calc R U . . .
C32 C 0.19218(8) 1.0173(2) 0.38163(8) 0.0330(4) Uani 1 1 d . . . . .
H32 H 0.186959 1.049688 0.339594 0.040 Uiso 1 1 calc R U . . .
C13 C 0.28752(8) 1.2550(2) 0.63535(10) 0.0336(4) Uani 1 1 d . . . . .
H13A H 0.279358 1.312557 0.595693 0.050 Uiso 1 1 calc R U . . .
H13B H 0.302405 1.325497 0.670919 0.050 Uiso 1 1 calc R U . . .
H13C H 0.255702 1.208784 0.638439 0.050 Uiso 1 1 calc R U . . .
C7 C 0.20453(7) 0.5249(2) 0.47048(8) 0.0273(4) Uani 1 1 d . . . . .
H7A H 0.207580 0.417150 0.458854 0.041 Uiso 1 1 calc R U . . .
H7B H 0.187509 0.585462 0.432342 0.041 Uiso 1 1 calc R U . . .
H7C H 0.183810 0.530005 0.498616 0.041 Uiso 1 1 calc R U . . .
C11 C 0.35861(7) 0.5220(2) 0.78068(8) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.371086 0.455452 0.816137 0.034 Uiso 1 1 calc R U . . .
C33 C 0.23939(8) 1.0492(2) 0.43000(9) 0.0339(4) Uani 1 1 d . . . . .
H33 H 0.266486 1.104182 0.421619 0.041 Uiso 1 1 calc R U . . .
C17 C 0.11602(8) 0.5426(2) 0.71891(8) 0.0278(4) Uani 1 1 d . . . . .
H17 H 0.099616 0.450472 0.725455 0.033 Uiso 1 1 calc R U . . .
C44 C 0.04119(8) 1.1776(2) 0.81840(10) 0.0296(4) Uani 1 1 d . . . . .
H44 H 0.022063 1.224254 0.842020 0.036 Uiso 1 1 calc R U . . .
C14 C 0.37418(8) 1.15895(19) 0.63552(9) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.389953 1.256151 0.634253 0.035 Uiso 1 1 calc R U . . .
C10 C 0.27924(8) 0.6114(3) 0.80110(9) 0.0343(4) Uani 1 1 d . . . . .
H10A H 0.252855 0.691645 0.784667 0.051 Uiso 1 1 calc R U . . .
H10B H 0.299937 0.635622 0.844832 0.051 Uiso 1 1 calc R U . . .
H10C H 0.262202 0.511163 0.799553 0.051 Uiso 1 1 calc R U . . .
C38 C 0.52377(8) 0.5376(3) 0.68020(11) 0.0413(5) Uani 1 1 d . . . . .
H38 H 0.557390 0.492797 0.691576 0.050 Uiso 1 1 calc R U . . .
C37 C 0.48274(8) 0.4713(2) 0.63375(11) 0.0360(5) Uani 1 1 d . . . . .
H37 H 0.487987 0.380638 0.612825 0.043 Uiso 1 1 calc R U . . .
C39 C 0.51563(8) 0.6697(2) 0.71015(11) 0.0387(5) Uani 1 1 d . . . . .
H39 H 0.543833 0.716809 0.741845 0.046 Uiso 1 1 calc R U . . .
C16 C 0.18189(9) 0.4244(2) 0.67656(9) 0.0353(4) Uani 1 1 d . . . . .
H16A H 0.157208 0.380020 0.638139 0.053 Uiso 1 1 calc R U . . .
H16B H 0.191880 0.345497 0.709702 0.053 Uiso 1 1 calc R U . . .
H16C H 0.212835 0.460264 0.667794 0.053 Uiso 1 1 calc R U . . .
B1 B 0.36455(7) 0.7276(2) 0.63797(8) 0.0201(4) Uani 1 1 d . . . . .
B2 B 0.13700(7) 0.9683(2) 0.71279(8) 0.0182(3) Uani 1 1 d . . . . .
C47 C 0.42141(18) 0.7142(6) 0.9255(2) 0.0526(13) Uani 0.536(6) 1 d D U P A 1
H47A H 0.447281 0.767116 0.960551 0.079 Uiso 0.536(6) 1 calc R U P A 1
H47B H 0.386646 0.751723 0.921663 0.079 Uiso 0.536(6) 1 calc R U P A 1
H47C H 0.428413 0.735385 0.886219 0.079 Uiso 0.536(6) 1 calc R U P A 1
C48 C 0.4243(2) 0.5432(7) 0.9376(2) 0.0430(13) Uani 0.536(6) 1 d D U P A 1
C53 C 0.4624(3) 0.4597(7) 0.9261(3) 0.0489(14) Uani 0.536(6) 1 d D U P A 1
H53 H 0.487024 0.511328 0.911655 0.059 Uiso 0.536(6) 1 calc R U P A 1
C52 C 0.4661(2) 0.3047(7) 0.9348(3) 0.0508(13) Uani 0.536(6) 1 d D U P A 1
H52 H 0.492869 0.249506 0.925686 0.061 Uiso 0.536(6) 1 calc R U P A 1
C51 C 0.4311(3) 0.2248(7) 0.9570(3) 0.0474(16) Uani 0.536(6) 1 d D U P A 1
H51 H 0.433428 0.115968 0.962727 0.057 Uiso 0.536(6) 1 calc R U P A 1
C50 C 0.3924(2) 0.3108(7) 0.9706(3) 0.0500(13) Uani 0.536(6) 1 d D U P A 1
H50 H 0.368509 0.260741 0.986745 0.060 Uiso 0.536(6) 1 calc R U P A 1
C49 C 0.3892(3) 0.4692(6) 0.9601(3) 0.0410(15) Uani 0.536(6) 1 d D U P A 1
H49 H 0.362703 0.527127 0.968577 0.049 Uiso 0.536(6) 1 calc R U P A 1
C47A C 0.4831(3) 0.4995(11) 0.9065(3) 0.091(3) Uani 0.464(6) 1 d D U P A 2
H47D H 0.465677 0.591118 0.883455 0.136 Uiso 0.464(6) 1 calc R U P A 2
H47E H 0.492920 0.430721 0.877764 0.136 Uiso 0.464(6) 1 calc R U P A 2
H47F H 0.514276 0.531060 0.940942 0.136 Uiso 0.464(6) 1 calc R U P A 2
C48A C 0.4467(3) 0.4156(8) 0.9334(3) 0.0469(14) Uani 0.464(6) 1 d D U P A 2
C49A C 0.4117(3) 0.5038(8) 0.9528(3) 0.0402(16) Uani 0.464(6) 1 d D U P A 2
H49A H 0.412079 0.613206 0.949612 0.048 Uiso 0.464(6) 1 calc R U P A 2
C50A C 0.3772(3) 0.4343(8) 0.9764(3) 0.0402(14) Uani 0.464(6) 1 d D U P A 2
H50A H 0.354449 0.496164 0.990475 0.048 Uiso 0.464(6) 1 calc R U P A 2
C51A C 0.3748(3) 0.2792(8) 0.9798(3) 0.0463(14) Uani 0.464(6) 1 d D U P A 2
H51A H 0.349388 0.232790 0.994363 0.056 Uiso 0.464(6) 1 calc R U P A 2
C52A C 0.4083(3) 0.1890(8) 0.9627(3) 0.0488(15) Uani 0.464(6) 1 d D U P A 2
H52A H 0.406668 0.079896 0.966282 0.059 Uiso 0.464(6) 1 calc R U P A 2
C53A C 0.4453(3) 0.2542(9) 0.9400(3) 0.0491(18) Uani 0.464(6) 1 d D U P A 2
H53A H 0.469313 0.190304 0.929021 0.059 Uiso 0.464(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N2 2.6664(14) . ?
Ce1 N1 2.6438(13) . ?
Ce1 C5 2.7143(16) . ?
Ce1 C4 2.7016(17) . ?
Ce1 C1 2.8270(17) . ?
Ce1 C2 2.7318(17) . ?
Ce1 C6 2.8198(16) . ?
Ce1 C3 2.6893(17) . ?
N12 C4 1.363(2) . ?
N12 C18 1.384(2) . ?
N12 B2 1.568(2) . ?
N14 C5 1.369(2) . ?
N14 C21 1.391(2) . ?
N14 B2 1.568(2) . ?
N3 C1 1.371(2) . ?
N3 C9 1.389(2) . ?
N3 B1 1.558(2) . ?
N7 C2 1.369(2) . ?
N7 C12 1.392(2) . ?
N7 B1 1.570(2) . ?
N2 C29 1.391(2) . ?
N2 C25 1.352(2) . ?
N6 C3 1.360(2) . ?
N6 C13 1.459(2) . ?
N6 C14 1.374(3) . ?
N9 C22 1.459(2) . ?
N9 C6 1.371(2) . ?
N9 C23 1.376(2) . ?
N5 C3 1.367(2) . ?
N5 C15 1.382(2) . ?
N5 B1 1.576(2) . ?
N8 C2 1.366(2) . ?
N8 C11 1.378(2) . ?
N8 C10 1.458(2) . ?
N11 C4 1.361(2) . ?
N11 C17 1.380(2) . ?
N11 C16 1.459(2) . ?
N4 C1 1.368(2) . ?
N4 C8 1.376(2) . ?
N4 C7 1.454(2) . ?
N13 C5 1.363(2) . ?
N13 C20 1.383(2) . ?
N13 C19 1.459(2) . ?
N10 C6 1.375(2) . ?
N10 C24 1.390(2) . ?
N10 B2 1.564(2) . ?
N1 C30 1.387(2) . ?
N1 C34 1.350(2) . ?
C29 C30 1.426(3) . ?
C29 C28 1.422(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.345(3) . ?
C20 H20 0.9500 . ?
C35 C40 1.401(3) . ?
C35 C36 1.398(2) . ?
C35 B1 1.630(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.350(3) . ?
C30 C31 1.427(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.345(3) . ?
C46 H46 0.9500 . ?
C46 C41 1.396(2) . ?
C46 C45 1.396(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 C42 1.405(2) . ?
C41 B2 1.631(2) . ?
C9 H9 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.364(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.342(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(3) . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.405(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(3) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.345(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.341(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.410(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C44 H44 0.9500 . ?
C14 H14 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.377(3) . ?
C38 C39 1.382(3) . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.503(7) . ?
C48 C53 1.360(7) . ?
C48 C49 1.382(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.354(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.400(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.408(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(7) . ?
C49 H49 0.9500 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C47A C48A 1.509(8) . ?
C48A C49A 1.402(8) . ?
C48A C53A 1.407(9) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.366(7) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.348(8) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.352(8) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.395(8) . ?
C53A H53A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ce1 C5 126.48(5) . . ?
N2 Ce1 C4 76.77(4) . . ?
N2 Ce1 C1 87.84(4) . . ?
N2 Ce1 C2 137.08(4) . . ?
N2 Ce1 C6 70.78(4) . . ?
N2 Ce1 C3 142.26(5) . . ?
N1 Ce1 N2 61.90(4) . . ?
N1 Ce1 C5 134.57(4) . . ?
N1 Ce1 C4 138.34(5) . . ?
N1 Ce1 C1 69.53(4) . . ?
N1 Ce1 C2 130.98(5) . . ?
N1 Ce1 C6 78.86(4) . . ?
N1 Ce1 C3 80.37(5) . . ?
C5 Ce1 C1 143.20(5) . . ?
C5 Ce1 C2 76.86(5) . . ?
C5 Ce1 C6 66.84(5) . . ?
C4 Ce1 C5 67.30(5) . . ?
C4 Ce1 C1 116.11(5) . . ?
C4 Ce1 C2 83.04(5) . . ?
C4 Ce1 C6 83.17(5) . . ?
C2 Ce1 C1 67.72(5) . . ?
C2 Ce1 C6 143.71(5) . . ?
C6 Ce1 C1 147.61(5) . . ?
C3 Ce1 C5 80.44(5) . . ?
C3 Ce1 C4 140.87(5) . . ?
C3 Ce1 C1 77.46(5) . . ?
C3 Ce1 C2 68.05(5) . . ?
C3 Ce1 C6 104.53(5) . . ?
C4 N12 C18 110.16(14) . . ?
C4 N12 B2 121.65(13) . . ?
C18 N12 B2 127.95(14) . . ?
C5 N14 C21 110.12(13) . . ?
C5 N14 B2 124.85(13) . . ?
C21 N14 B2 124.96(13) . . ?
C1 N3 C9 110.10(15) . . ?
C1 N3 B1 126.20(14) . . ?
C9 N3 B1 123.65(15) . . ?
C2 N7 C12 110.14(14) . . ?
C2 N7 B1 125.89(14) . . ?
C12 N7 B1 123.94(15) . . ?
C29 N2 Ce1 120.40(11) . . ?
C25 N2 Ce1 122.58(11) . . ?
C25 N2 C29 116.49(15) . . ?
C3 N6 C13 124.01(15) . . ?
C3 N6 C14 111.54(14) . . ?
C14 N6 C13 124.45(15) . . ?
C6 N9 C22 124.08(15) . . ?
C6 N9 C23 111.98(14) . . ?
C23 N9 C22 123.49(14) . . ?
C3 N5 C15 109.61(14) . . ?
C3 N5 B1 121.84(13) . . ?
C15 N5 B1 128.38(14) . . ?
C2 N8 C11 111.75(14) . . ?
C2 N8 C10 125.81(15) . . ?
C11 N8 C10 122.29(15) . . ?
C4 N11 C17 111.56(14) . . ?
C4 N11 C16 123.36(15) . . ?
C17 N11 C16 124.81(15) . . ?
C1 N4 C8 112.02(14) . . ?
C1 N4 C7 124.59(14) . . ?
C8 N4 C7 123.38(14) . . ?
C5 N13 C20 111.62(14) . . ?
C5 N13 C19 125.86(14) . . ?
C20 N13 C19 122.49(14) . . ?
C6 N10 C24 110.10(13) . . ?
C6 N10 B2 127.43(13) . . ?
C24 N10 B2 122.35(13) . . ?
C30 N1 Ce1 121.34(10) . . ?
C34 N1 Ce1 121.40(11) . . ?
C34 N1 C30 117.26(14) . . ?
N14 C5 Ce1 119.19(10) . . ?
N13 C5 Ce1 136.22(11) . . ?
N13 C5 N14 104.22(13) . . ?
N2 C29 C30 117.77(15) . . ?
N2 C29 C28 119.79(16) . . ?
C28 C29 C30 122.43(16) . . ?
N14 C21 H21 126.1 . . ?
C20 C21 N14 107.73(15) . . ?
C20 C21 H21 126.1 . . ?
N13 C20 H20 126.8 . . ?
C21 C20 N13 106.30(14) . . ?
C21 C20 H20 126.8 . . ?
N12 C4 Ce1 121.85(11) . . ?
N11 C4 Ce1 130.95(11) . . ?
N11 C4 N12 104.44(14) . . ?
C40 C35 B1 120.99(16) . . ?
C36 C35 C40 115.69(17) . . ?
C36 C35 B1 122.14(16) . . ?
N2 C25 H25 117.1 . . ?
N2 C25 C26 125.89(17) . . ?
C26 C25 H25 117.1 . . ?
N12 C18 H18 126.1 . . ?
C17 C18 N12 107.79(16) . . ?
C17 C18 H18 126.1 . . ?
N3 C1 Ce1 112.03(10) . . ?
N4 C1 Ce1 125.96(11) . . ?
N4 C1 N3 103.73(14) . . ?
N1 C30 C29 118.14(14) . . ?
N1 C30 C31 119.66(16) . . ?
C29 C30 C31 122.20(16) . . ?
N4 C8 H8 126.9 . . ?
C9 C8 N4 106.12(15) . . ?
C9 C8 H8 126.9 . . ?
N7 C2 Ce1 120.46(11) . . ?
N8 C2 Ce1 134.40(12) . . ?
N8 C2 N7 104.07(14) . . ?
C41 C46 H46 118.7 . . ?
C41 C46 C45 122.50(16) . . ?
C45 C46 H46 118.7 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C6 Ce1 122.75(10) . . ?
N9 C6 N10 103.54(13) . . ?
N10 C6 Ce1 102.15(10) . . ?
C46 C41 C42 115.92(15) . . ?
C46 C41 B2 123.47(14) . . ?
C42 C41 B2 120.23(14) . . ?
N6 C3 Ce1 129.45(12) . . ?
N6 C3 N5 104.47(14) . . ?
N5 C3 Ce1 125.30(11) . . ?
N3 C9 H9 126.1 . . ?
C8 C9 N3 107.90(17) . . ?
C8 C9 H9 126.1 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.24(16) . . ?
C27 C28 H28 119.4 . . ?
N10 C24 H24 126.0 . . ?
C23 C24 N10 107.93(15) . . ?
C23 C24 H24 126.0 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.28(16) . . ?
C43 C42 H42 118.9 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.90(17) . . ?
C32 C31 H31 119.5 . . ?
N9 C23 H23 126.8 . . ?
C24 C23 N9 106.33(15) . . ?
C24 C23 H23 126.8 . . ?
C28 C27 H27 120.6 . . ?
C28 C27 C26 118.85(17) . . ?
C26 C27 H27 120.6 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.86(17) . . ?
C44 C45 H45 120.1 . . ?
C25 C26 C27 117.70(18) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
N7 C12 H12 126.2 . . ?
C11 C12 N7 107.67(16) . . ?
C11 C12 H12 126.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.14(16) . . ?
C44 C43 H43 119.9 . . ?
N1 C34 H34 117.3 . . ?
N1 C34 C33 125.30(18) . . ?
C33 C34 H34 117.3 . . ?
N5 C15 H15 125.9 . . ?
C14 C15 N5 108.21(16) . . ?
C14 C15 H15 125.9 . . ?
N13 C19 H19A 109.5 . . ?
N13 C19 H19B 109.5 . . ?
N13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 C40 H40 118.8 . . ?
C39 C40 C35 122.35(19) . . ?
C39 C40 H40 118.8 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.50(19) . . ?
C37 C36 H36 118.7 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.24(16) . . ?
C33 C32 H32 120.4 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C11 H11 126.8 . . ?
C12 C11 N8 106.34(15) . . ?
C12 C11 H11 126.8 . . ?
C34 C33 C32 117.62(18) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
N11 C17 H17 127.0 . . ?
C18 C17 N11 106.01(15) . . ?
C18 C17 H17 127.0 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 C45 119.29(17) . . ?
C43 C44 H44 120.4 . . ?
N6 C14 H14 126.9 . . ?
C15 C14 N6 106.15(15) . . ?
C15 C14 H14 126.9 . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.47(18) . . ?
C39 C38 H38 120.3 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.88(19) . . ?
C38 C37 H37 120.1 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39 120.0 . . ?
N11 C16 H16A 109.5 . . ?
N11 C16 H16B 109.5 . . ?
N11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 B1 N7 109.12(13) . . ?
N3 B1 N5 106.72(12) . . ?
N3 B1 C35 112.39(14) . . ?
N7 B1 N5 109.58(13) . . ?
N7 B1 C35 106.31(13) . . ?
N5 B1 C35 112.69(13) . . ?
N12 B2 C41 111.71(13) . . ?
N14 B2 N12 108.36(13) . . ?
N14 B2 C41 108.29(13) . . ?
N10 B2 N12 107.04(12) . . ?
N10 B2 N14 109.38(13) . . ?
N10 B2 C41 111.98(13) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C53 C48 C47 119.1(5) . . ?
C53 C48 C49 119.4(5) . . ?
C49 C48 C47 121.4(5) . . ?
C48 C53 H53 119.2 . . ?
C52 C53 C48 121.6(6) . . ?
C52 C53 H53 119.2 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.9(6) . . ?
C51 C52 H52 119.6 . . ?
C52 C51 H51 121.1 . . ?
C52 C51 C50 117.9(5) . . ?
C50 C51 H51 121.1 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50 120.2 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
C49A C48A C47A 118.1(7) . . ?
C49A C48A C53A 117.6(6) . . ?
C53A C48A C47A 124.4(7) . . ?
C48A C49A H49A 119.6 . . ?
C50A C49A C48A 120.8(6) . . ?
C50A C49A H49A 119.6 . . ?
C49A C50A H50A 119.6 . . ?
C51A C50A C49A 120.8(6) . . ?
C51A C50A H50A 119.6 . . ?
C50A C51A H51A 119.7 . . ?
C50A C51A C52A 120.6(6) . . ?
C52A C51A H51A 119.7 . . ?
C51A C52A H52A 119.6 . . ?
C51A C52A C53A 120.8(6) . . ?
C53A C52A H52A 119.6 . . ?
C48A C53A H53A 120.4 . . ?
C52A C53A C48A 119.3(6) . . ?
C52A C53A H53A 120.4 . . ?

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
Ce1 N2 C29 C30 8.05(19) . . . . ?
Ce1 N2 C29 C28 -172.80(12) . . . . ?
Ce1 N2 C25 C26 173.55(14) . . . . ?
Ce1 N1 C30 C29 0.0(2) . . . . ?
Ce1 N1 C30 C31 180.00(12) . . . . ?
Ce1 N1 C34 C33 -178.77(15) . . . . ?
N12 C18 C17 N11 -0.3(2) . . . . ?
N14 C21 C20 N13 -0.06(19) . . . . ?
N7 C12 C11 N8 -0.2(2) . . . . ?
N2 C29 C30 N1 -5.3(2) . . . . ?
N2 C29 C30 C31 174.70(15) . . . . ?
N2 C29 C28 C27 -0.7(3) . . . . ?
N2 C25 C26 C27 -1.1(3) . . . . ?
N5 C15 C14 N6 -1.0(2) . . . . ?
N4 C8 C9 N3 0.99(19) . . . . ?
N10 C24 C23 N9 1.31(19) . . . . ?
N1 C30 C31 C32 -0.8(3) . . . . ?
N1 C34 C33 C32 -1.6(3) . . . . ?
C5 N14 C21 C20 -0.57(19) . . . . ?
C5 N14 B2 N12 57.01(19) . . . . ?
C5 N14 B2 N10 -59.36(19) . . . . ?
C5 N14 B2 C41 178.35(14) . . . . ?
C5 N13 C20 C21 0.7(2) . . . . ?
C29 N2 C25 C26 1.9(3) . . . . ?
C29 C30 C31 C32 179.22(17) . . . . ?
C29 C28 C27 C26 1.4(3) . . . . ?
C21 N14 C5 Ce1 -173.22(10) . . . . ?
C21 N14 C5 N13 0.94(17) . . . . ?
C21 N14 B2 N12 -119.53(16) . . . . ?
C21 N14 B2 N10 124.10(15) . . . . ?
C21 N14 B2 C41 1.8(2) . . . . ?
C20 N13 C5 Ce1 171.63(12) . . . . ?
C20 N13 C5 N14 -1.00(18) . . . . ?
C4 N12 C18 C17 1.7(2) . . . . ?
C4 N12 B2 N14 -54.07(18) . . . . ?
C4 N12 B2 N10 63.80(18) . . . . ?
C4 N12 B2 C41 -173.28(13) . . . . ?
C4 N11 C17 C18 -1.2(2) . . . . ?
C35 C40 C39 C38 -1.0(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C25 N2 C29 C30 179.92(15) . . . . ?
C25 N2 C29 C28 -0.9(2) . . . . ?
C18 N12 C4 Ce1 160.80(11) . . . . ?
C18 N12 C4 N11 -2.28(18) . . . . ?
C18 N12 B2 N14 132.21(16) . . . . ?
C18 N12 B2 N10 -109.92(17) . . . . ?
C18 N12 B2 C41 13.0(2) . . . . ?
C1 N3 C9 C8 -2.98(19) . . . . ?
C1 N3 B1 N7 27.8(2) . . . . ?
C1 N3 B1 N5 -90.51(17) . . . . ?
C1 N3 B1 C35 145.48(15) . . . . ?
C1 N4 C8 C9 1.3(2) . . . . ?
C30 N1 C34 C33 1.1(3) . . . . ?
C30 C29 C28 C27 178.44(16) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C8 N4 C1 Ce1 127.81(14) . . . . ?
C8 N4 C1 N3 -3.05(18) . . . . ?
C2 N7 C12 C11 -1.0(2) . . . . ?
C2 N7 B1 N3 -65.68(19) . . . . ?
C2 N7 B1 N5 50.8(2) . . . . ?
C2 N7 B1 C35 172.89(15) . . . . ?
C2 N8 C11 C12 1.3(2) . . . . ?
C46 C41 C42 C43 -1.0(2) . . . . ?
C46 C41 B2 N12 -137.95(16) . . . . ?
C46 C41 B2 N14 102.80(17) . . . . ?
C46 C41 B2 N10 -17.9(2) . . . . ?
C46 C45 C44 C43 -0.3(3) . . . . ?
C22 N9 C6 Ce1 -75.94(18) . . . . ?
C22 N9 C6 N10 169.71(14) . . . . ?
C22 N9 C23 C24 -171.59(15) . . . . ?
C6 N9 C23 C24 0.97(19) . . . . ?
C6 N10 C24 C23 -3.15(19) . . . . ?
C6 N10 B2 N12 -104.38(17) . . . . ?
C6 N10 B2 N14 12.8(2) . . . . ?
C6 N10 B2 C41 132.87(15) . . . . ?
C41 C46 C45 C44 0.5(3) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C3 N6 C14 C15 0.2(2) . . . . ?
C3 N5 C15 C14 1.4(2) . . . . ?
C3 N5 B1 N3 62.59(18) . . . . ?
C3 N5 B1 N7 -55.43(19) . . . . ?
C3 N5 B1 C35 -173.58(14) . . . . ?
C9 N3 C1 Ce1 -135.06(11) . . . . ?
C9 N3 C1 N4 3.61(17) . . . . ?
C9 N3 B1 N7 -154.63(14) . . . . ?
C9 N3 B1 N5 87.04(17) . . . . ?
C9 N3 B1 C35 -37.0(2) . . . . ?
C28 C29 C30 N1 175.62(15) . . . . ?
C28 C29 C30 C31 -4.4(3) . . . . ?
C28 C27 C26 C25 -0.6(3) . . . . ?
C24 N10 C6 Ce1 -124.83(11) . . . . ?
C24 N10 C6 N9 3.55(17) . . . . ?
C24 N10 B2 N12 79.98(17) . . . . ?
C24 N10 B2 N14 -162.82(14) . . . . ?
C24 N10 B2 C41 -42.8(2) . . . . ?
C42 C41 B2 N12 49.4(2) . . . . ?
C42 C41 B2 N14 -69.82(18) . . . . ?
C42 C41 B2 N10 169.50(14) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C23 N9 C6 Ce1 111.55(13) . . . . ?
C23 N9 C6 N10 -2.79(17) . . . . ?
C45 C46 C41 C42 0.1(2) . . . . ?
C45 C46 C41 B2 -172.78(16) . . . . ?
C12 N7 C2 Ce1 -168.05(11) . . . . ?
C12 N7 C2 N8 1.74(18) . . . . ?
C12 N7 B1 N3 116.59(17) . . . . ?
C12 N7 B1 N5 -126.89(16) . . . . ?
C12 N7 B1 C35 -4.8(2) . . . . ?
C34 N1 C30 C29 -179.96(15) . . . . ?
C34 N1 C30 C31 0.1(2) . . . . ?
C15 N5 C3 Ce1 169.38(11) . . . . ?
C15 N5 C3 N6 -1.29(18) . . . . ?
C15 N5 B1 N3 -112.18(17) . . . . ?
C15 N5 B1 N7 129.80(17) . . . . ?
C15 N5 B1 C35 11.6(2) . . . . ?
C19 N13 C5 Ce1 -10.6(3) . . . . ?
C19 N13 C5 N14 176.72(16) . . . . ?
C19 N13 C20 C21 -177.13(16) . . . . ?
C40 C35 C36 C37 0.1(3) . . . . ?
C40 C35 B1 N3 166.79(15) . . . . ?
C40 C35 B1 N7 -73.88(19) . . . . ?
C40 C35 B1 N5 46.2(2) . . . . ?
C36 C35 C40 C39 0.5(3) . . . . ?
C36 C35 B1 N3 -26.1(2) . . . . ?
C36 C35 B1 N7 93.19(18) . . . . ?
C36 C35 B1 N5 -146.76(15) . . . . ?
C13 N6 C3 Ce1 9.6(2) . . . . ?
C13 N6 C3 N5 179.71(15) . . . . ?
C13 N6 C14 C15 -178.84(17) . . . . ?
C7 N4 C1 Ce1 -53.0(2) . . . . ?
C7 N4 C1 N3 176.13(14) . . . . ?
C7 N4 C8 C9 -177.86(15) . . . . ?
C11 N8 C2 Ce1 165.76(13) . . . . ?
C11 N8 C2 N7 -1.90(19) . . . . ?
C17 N11 C4 Ce1 -158.79(12) . . . . ?
C17 N11 C4 N12 2.12(18) . . . . ?
C14 N6 C3 Ce1 -169.43(12) . . . . ?
C14 N6 C3 N5 0.70(19) . . . . ?
C10 N8 C2 Ce1 -18.7(3) . . . . ?
C10 N8 C2 N7 173.67(17) . . . . ?
C10 N8 C11 C12 -174.41(17) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C39 C38 C37 C36 -0.2(3) . . . . ?
C16 N11 C4 Ce1 15.6(2) . . . . ?
C16 N11 C4 N12 176.46(15) . . . . ?
C16 N11 C17 C18 -175.39(16) . . . . ?
B1 N3 C1 Ce1 42.77(18) . . . . ?
B1 N3 C1 N4 -178.55(14) . . . . ?
B1 N3 C9 C8 179.12(15) . . . . ?
B1 N7 C2 Ce1 13.9(2) . . . . ?
B1 N7 C2 N8 -176.26(14) . . . . ?
B1 N7 C12 C11 177.05(15) . . . . ?
B1 N5 C3 Ce1 -6.3(2) . . . . ?
B1 N5 C3 N6 -176.94(13) . . . . ?
B1 N5 C15 C14 176.73(15) . . . . ?
B1 C35 C40 C39 168.41(17) . . . . ?
B1 C35 C36 C37 -167.58(17) . . . . ?
B2 N12 C4 Ce1 -13.92(19) . . . . ?
B2 N12 C4 N11 -177.01(13) . . . . ?
B2 N12 C18 C17 175.98(15) . . . . ?
B2 N14 C5 Ce1 9.80(19) . . . . ?
B2 N14 C5 N13 -176.03(14) . . . . ?
B2 N14 C21 C20 176.40(14) . . . . ?
B2 N10 C6 Ce1 59.09(16) . . . . ?
B2 N10 C6 N9 -172.52(14) . . . . ?
B2 N10 C24 C23 173.16(14) . . . . ?
B2 C41 C42 C43 172.19(15) . . . . ?
C47 C48 C53 C52 -178.4(5) . . . . ?
C47 C48 C49 C50 179.5(5) . . . . ?
C48 C53 C52 C51 -1.0(8) . . . . ?
C53 C48 C49 C50 -0.5(8) . . . . ?
C53 C52 C51 C50 -0.6(9) . . . . ?
C52 C51 C50 C49 1.6(9) . . . . ?
C51 C50 C49 C48 -1.1(9) . . . . ?
C49 C48 C53 C52 1.6(8) . . . . ?
C47A C48A C49A C50A 178.7(6) . . . . ?
C47A C48A C53A C52A -177.0(7) . . . . ?
C48A C49A C50A C51A -1.9(10) . . . . ?
C49A C48A C53A C52A 2.6(10) . . . . ?
C49A C50A C51A C52A 3.1(10) . . . . ?
C50A C51A C52A C53A -1.3(10) . . . . ?
C51A C52A C53A C48A -1.5(10) . . . . ?
C53A C48A C49A C50A -1.0(10) . . . . ?

_olex2_exptl_crystal_mounting_method 'fomblin on glass fiber loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.125
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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_pla21024_0_8refin
_database_code_depnum_ccdc_archive 'CCDC 2235951'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'bis(Phenyl tris(3-methylimidazol-1-yl-2-ylidene)borate)-ytterbium(iii) iodide'
_chemical_formula_moiety         'C36 H40 B2 N12 Yb, I'
_chemical_formula_sum            'C36 H40 B2 I N12 Yb'
_chemical_formula_weight         962.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Yb N12 B2 C40.8 H49.6  I1 O1.2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   9.98200(10)
_cell_length_b                   21.9170(2)
_cell_length_c                   40.0903(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8770.78(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    75704
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      77.0770
_cell_measurement_theta_min      4.0180
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    9.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 -1 0.0733
2 2 1 0.0655
2 -13 6 0.0535
-5 10 -5 0.0487
6 3 -1 0.0742
-1 14 1 0.0704
-5 9 5 0.0433
-1 -3 25 0.0191
0 10 19 0.0417
2 0 25 0.0209
0 0 -26 0.0380
4 -2 -19 0.0661
-1 3 25 0.0120
-3 -11 -12 0.0767
4 -9 -10 0.0606
1 2 -25 0.0325
-2 2 -24 0.0384

_exptl_crystal_preparation       'methathesis from YbI3 and Li[TCMe]'
_exptl_crystal_recrystallization_method 'from thf'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9990 -2.0028 -1.0102 -0.0048 0.3295 0.0894
1.9990 2.0028 1.0102 0.0048 -0.3295 -0.0894
1.8763 -13.2564 5.7515 0.2493 -0.1534 0.9562
-4.5996 9.6269 -5.2129 -0.1790 0.6058 -0.7752
6.3075 3.2143 -0.9438 -0.1302 -0.9897 -0.0602
-1.4806 13.8404 1.1910 0.0088 0.0623 -0.9980
-4.6862 9.4789 4.8538 0.2077 0.5853 -0.7838
-0.9136 -2.5071 25.3409 0.9910 0.0781 0.1085
-0.1145 9.9622 18.5650 0.6713 -0.1615 -0.7233
1.6277 -0.1312 25.1807 0.9426 -0.3337 0.0090
0.4155 0.1806 -25.9576 -0.9988 0.0261 0.0409
4.1861 -2.4408 -19.3544 -0.7842 -0.5388 0.3077
-1.3178 3.3691 24.7144 0.9486 0.0745 -0.3077
-2.5445 -11.2973 -12.0451 -0.3824 0.5570 0.7372
4.3277 -9.1255 -9.8705 -0.3964 -0.5173 0.7585
0.9135 2.4991 -25.3436 -0.9911 -0.0780 -0.1079
-2.3847 1.7080 -23.9913 -0.8938 0.4263 -0.1395

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            160321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_min         4.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -15.00   0.50    0.44    --  -50.02 129.00  31.00  148
  2  ω   -122.00 -71.00   0.50    0.44    --  -50.02-129.00 -41.00  102
  3  ω   -122.00 -63.00   0.50    0.44    --  -50.02-140.00 145.00  118
  4  ω    -97.00 -21.00   0.50    0.44    --  -50.02 140.00-155.00  152
  5  ω     43.00 104.00   0.50    0.44    --   50.02-140.00 145.00  122
  6  ω     37.00  98.00   0.50    0.44    --   50.02-129.00 -41.00  122
  7  ω    -89.00 -15.00   0.50    1.75    --  -84.25 129.00  31.00  148
  8  ω   -156.00 -71.00   0.50    1.75    --  -84.25-129.00 -41.00  170
  9  ω    -97.00 -21.00   0.50    1.75    --  -84.25 140.00-155.00  152
 10  ω     37.00 114.00   0.50    1.75    --  105.67-129.00 -41.00  154
 11  ω     43.00 123.00   0.50    1.75    --  105.67-140.00 145.00  160
 12  ω     85.00 173.00   0.50    1.75    --  105.67 140.00-155.00  176
 13  ω     93.00 178.00   0.50    1.75    --  105.67 129.00  31.00  170
 14  ω    -22.00  23.00   0.50    0.44    --  -50.02  19.00-180.00   90
 15  ω   -122.00 -82.00   0.50    0.44    --  -50.02 -57.00   0.00   80
 16  ω   -122.00 -87.00   0.50    0.44    --  -50.02-125.00   0.00   70
 17  ω   -122.00 -82.00   0.50    0.44    --  -50.02 -57.00-150.00   80
 18  ω   -122.00 -82.00   0.50    0.44    --  -50.02 -57.00 -60.00   80
 19  ω   -122.00 -82.00   0.50    0.44    --  -50.02 -57.00  90.00   80
 20  ω    -22.00  23.00   0.50    0.44    --  -50.02  19.00 -30.00   90
 21  ω   -122.00 -87.00   0.50    0.44    --  -50.02-125.00 -90.00   70
 22  ω    -40.00 -12.00   0.50    1.75    --  -84.25  37.00  90.00   56
 23  ω    -40.00 -12.00   0.50    1.75    --  -84.25  37.00 -90.00   56
 24  ω   -158.00 -77.00   0.50    1.75    --  -84.25 -19.00 120.00  162
 25  ω   -134.00 -76.00   0.50    1.75    --  -84.25 -37.00-180.00  116
 26  ω    -40.00 -14.00   0.50    1.75    --  -84.25  37.00   0.00   52
 27  ω   -134.00-109.00   0.50    1.75    --  -84.25-140.00 145.00   50
 28  ω     34.00  67.00   0.50    1.75    --  105.67 -57.00  90.00   66
 29  ω    115.00 141.00   0.50    1.75    --  105.67  19.00  30.00   52
 30  ω     34.00  66.00   0.50    1.75    --  105.67 -57.00   0.00   64
 31  ω     97.00 141.00   0.50    1.75    --  105.67 125.00 150.00   88
 32  ω     93.00 178.00   0.50    1.75    --  105.67  57.00 -60.00  170
 33  ω     37.00  63.00   0.50    1.75    --  105.67 -57.00 150.00   52
 34  ω     35.00  67.00   0.50    1.75    --  105.67 -57.00 -30.00   64
 35  ω     36.00 106.00   0.50    1.75    --  105.67 -99.00 -90.00  140
 36  ω     35.00  67.00   0.50    1.75    --  105.67 -57.00-180.00   64
 37  ω    122.00 177.00   0.50    1.75    --  105.67  77.00  30.00  110
 38  ω     35.00 106.00   0.50    1.75    --  105.67 -99.00-150.00  142
 39  ω     71.00 103.00   0.50    1.75    --  105.67-125.00  60.00   64
 40  ω     80.00 106.00   0.50    1.75    --  105.67 -99.00 120.00   52
 41  ω    153.00 178.00   0.50    1.75    --  105.67  19.00  30.00   50
 42  ω     34.00  66.00   0.50    1.75    --  105.67 -57.00  30.00   64
 43  ω     41.00 106.00   0.50    1.75    --  105.67 -99.00   0.00  130
 44  ω    112.00 177.00   0.50    1.75    --  105.67  37.00 -30.00  130
 45  ω     38.00  66.00   0.50    1.75    --  105.67 -57.00 -60.00   56
 46  ω     49.00 109.00   0.50    1.75    --  105.67-125.00 150.00  120
 47  ω     96.00 173.00   0.50    1.75    --  105.67 125.00  60.00  154
 48  ω     34.00 102.00   0.50    1.75    --  105.67 -99.00-180.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0128645000
_diffrn_orient_matrix_UB_12      -0.0040321000
_diffrn_orient_matrix_UB_13      0.0382450000
_diffrn_orient_matrix_UB_21      -0.1516130000
_diffrn_orient_matrix_UB_22      -0.0114124000
_diffrn_orient_matrix_UB_23      -0.0035125000
_diffrn_orient_matrix_UB_31      0.0254932000
_diffrn_orient_matrix_UB_32      -0.0692397000
_diffrn_orient_matrix_UB_33      -0.0016507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8696
_reflns_number_total             9095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+43.5865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          
;
Iodide is disordered across two special positions, and so is present at 0.5 occupancy on both sites in the asymmetric unit. There are 10 unbound thf molecules in the unit cell that sit on the reflection plane; the disorder across the plane and throughout the cell required the use of a solvent supression model. A solvent mask was calculated and 402 electrons were 
found in a volume of 1696Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.25[C4H8O] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C24(H24), C18(H18), C30(H30), C15(H15), C9(H9), C26(H26), C23(H23),
 C21(H21), C20(H20), C14(H14), C29(H29), C8(H8), C27(H27), C36(H36), C12(H12),
 C28(H28), C32(H32), C33(H33), C11(H11), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C7(H7A,H7B,
 H7C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.70806(2) 0.43687(2) 0.61941(2) 0.02518(7) Uani 1 1 d . . . . .
I2 I 0.28151(4) 0.250000 0.500000 0.03083(10) Uani 1 2 d S T P . .
I1 I 0.47718(4) 0.19517(2) 0.750000 0.03205(10) Uani 1 2 d S T P . .
N7 N 0.4215(3) 0.38295(14) 0.57750(8) 0.0220(6) Uani 1 1 d . . . . .
N10 N 0.5062(3) 0.55634(14) 0.62228(8) 0.0215(6) Uani 1 1 d . . . . .
N1 N 0.8029(3) 0.36988(14) 0.54176(8) 0.0224(7) Uani 1 1 d . . . . .
N11 N 0.8375(3) 0.52713(15) 0.55337(9) 0.0249(7) Uani 1 1 d . . . . .
N6 N 1.0265(3) 0.39536(14) 0.63251(8) 0.0225(7) Uani 1 1 d . . . . .
N8 N 0.4370(3) 0.48093(14) 0.57698(8) 0.0205(6) Uani 1 1 d . . . . .
N12 N 0.6330(3) 0.55019(14) 0.56613(8) 0.0222(6) Uani 1 1 d . . . . .
N2 N 0.9276(3) 0.34190(14) 0.58314(8) 0.0219(6) Uani 1 1 d . . . . .
N5 N 1.0293(4) 0.49180(15) 0.64364(9) 0.0279(7) Uani 1 1 d . . . . .
N9 N 0.5641(4) 0.54602(16) 0.67376(8) 0.0300(8) Uani 1 1 d . . . . .
N4 N 0.8529(4) 0.30888(17) 0.64132(9) 0.0317(8) Uani 1 1 d . . . . .
C17 C 0.3393(4) 0.40235(17) 0.55220(10) 0.0235(8) Uani 1 1 d . . . . .
H17 H 0.285746 0.377641 0.538005 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9961(4) 0.32845(17) 0.55400(10) 0.0239(8) Uani 1 1 d . . . . .
H24 H 1.082850 0.310855 0.552504 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3893(4) 0.59998(17) 0.57071(9) 0.0229(8) Uani 1 1 d . . . . .
C18 C 0.3501(4) 0.46389(17) 0.55161(10) 0.0233(8) Uani 1 1 d . . . . .
H18 H 0.306110 0.490643 0.536527 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8080(4) 0.36968(16) 0.57571(9) 0.0195(7) Uani 1 1 d . . . . .
C30 C 0.2508(4) 0.59106(18) 0.57392(10) 0.0250(8) Uani 1 1 d . . . . .
H30 H 0.218789 0.552536 0.581307 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4308(4) 0.59721(18) 0.64120(10) 0.0247(8) Uani 1 1 d . . . . .
H15 H 0.365557 0.624782 0.632835 0.030 Uiso 1 1 calc R U . . .
C9 C 1.1589(4) 0.41359(19) 0.63529(10) 0.0276(8) Uani 1 1 d . . . . .
H9 H 1.235121 0.388131 0.632530 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4310(4) 0.65866(18) 0.56108(11) 0.0276(8) Uani 1 1 d . . . . .
H26 H 0.524099 0.667521 0.559976 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9178(4) 0.34476(18) 0.52822(10) 0.0258(8) Uani 1 1 d . . . . .
H23 H 0.937487 0.339966 0.505183 0.031 Uiso 1 1 calc R U . . .
C1 C 0.9450(4) 0.44458(18) 0.63709(10) 0.0268(8) Uani 1 1 d . . . . .
C21 C 0.6649(4) 0.57972(18) 0.53670(10) 0.0267(8) Uani 1 1 d . . . . .
H21 H 0.606914 0.605282 0.524130 0.032 Uiso 1 1 calc R U . . .
N3 N 0.6607(4) 0.3077(2) 0.66733(11) 0.0433(10) Uani 1 1 d . . . . .
C19 C 0.9694(4) 0.4988(2) 0.55302(12) 0.0321(9) Uani 1 1 d . . . . .
H19A H 0.995298 0.487974 0.575834 0.048 Uiso 1 1 calc R U . . .
H19B H 1.034813 0.527534 0.543757 0.048 Uiso 1 1 calc R U . . .
H19C H 0.966777 0.461940 0.539222 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5890(4) 0.52389(17) 0.64269(9) 0.0245(8) Uani 1 1 d . . . . .
C22 C 0.6901(4) 0.3930(2) 0.52228(10) 0.0291(9) Uani 1 1 d . . . . .
H22A H 0.626420 0.359766 0.518149 0.044 Uiso 1 1 calc R U . . .
H22B H 0.722790 0.408912 0.500949 0.044 Uiso 1 1 calc R U . . .
H22C H 0.645364 0.425664 0.534683 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4843(4) 0.43029(17) 0.59271(10) 0.0223(8) Uani 1 1 d . . . . .
C4 C 0.7400(4) 0.51575(18) 0.57664(10) 0.0246(8) Uani 1 1 d . . . . .
C16 C 0.4393(4) 0.31854(17) 0.58658(11) 0.0280(8) Uani 1 1 d . . . . .
H16A H 0.376085 0.307790 0.604343 0.042 Uiso 1 1 calc R U . . .
H16B H 0.531124 0.312000 0.594444 0.042 Uiso 1 1 calc R U . . .
H16C H 0.422492 0.292842 0.567018 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7926(4) 0.56583(19) 0.52900(11) 0.0285(9) Uani 1 1 d . . . . .
H20 H 0.841949 0.580103 0.510298 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0907(4) 0.27948(19) 0.62470(11) 0.0306(9) Uani 1 1 d . . . . .
C14 C 0.4667(5) 0.59079(19) 0.67336(10) 0.0307(9) Uani 1 1 d . . . . .
H14 H 0.432078 0.612555 0.691956 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1586(4) 0.63681(19) 0.56662(11) 0.0307(9) Uani 1 1 d . . . . .
H29 H 0.065396 0.629350 0.569052 0.037 Uiso 1 1 calc R U . . .
C8 C 1.1611(4) 0.4734(2) 0.64257(11) 0.0301(9) Uani 1 1 d . . . . .
H8 H 1.238053 0.497976 0.646232 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3388(5) 0.70409(19) 0.55312(11) 0.0315(9) Uani 1 1 d . . . . .
H27 H 0.369669 0.742843 0.545791 0.038 Uiso 1 1 calc R U . . .
C36 C 1.1562(5) 0.2757(2) 0.65528(13) 0.0402(11) Uani 1 1 d . . . . .
H36 H 1.142486 0.307189 0.671211 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8376(6) 0.2514(2) 0.65549(13) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.899713 0.218628 0.654253 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2034(4) 0.69331(19) 0.55578(12) 0.0319(9) Uani 1 1 d . . . . .
H28 H 0.141012 0.724409 0.550228 0.038 Uiso 1 1 calc R U . . .
C32 C 1.1143(5) 0.23102(19) 0.60230(13) 0.0347(10) Uani 1 1 d . . . . .
H32 H 1.069569 0.230909 0.581387 0.042 Uiso 1 1 calc R U . . .
C33 C 1.2015(5) 0.1832(2) 0.60999(15) 0.0416(12) Uani 1 1 d . . . . .
H33 H 1.217628 0.151854 0.594123 0.050 Uiso 1 1 calc R U . . .
B2 B 0.4912(4) 0.54759(19) 0.58350(11) 0.0216(8) Uani 1 1 d . . . . .
C7 C 0.9851(5) 0.5540(2) 0.64999(14) 0.0419(12) Uani 1 1 d . . . . .
H7A H 0.889575 0.557661 0.644761 0.063 Uiso 1 1 calc R U . . .
H7B H 1.036316 0.582277 0.635962 0.063 Uiso 1 1 calc R U . . .
H7C H 0.999803 0.564070 0.673535 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7175(5) 0.2507(3) 0.67143(16) 0.0502(13) Uani 1 1 d . . . . .
H11 H 0.679687 0.217279 0.683205 0.060 Uiso 1 1 calc R U . . .
B1 B 0.9768(5) 0.3309(2) 0.61977(11) 0.0254(9) Uani 1 1 d . . . . .
C2 C 0.7415(5) 0.3436(2) 0.64860(12) 0.0387(11) Uani 1 1 d . . . . .
C34 C 1.2635(5) 0.1815(2) 0.64038(16) 0.0473(13) Uani 1 1 d . . . . .
H34 H 1.322011 0.148814 0.645770 0.057 Uiso 1 1 calc R U . . .
C35 C 1.2407(6) 0.2278(2) 0.66337(15) 0.0474(13) Uani 1 1 d . . . . .
H35 H 1.282911 0.226603 0.684592 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6332(7) 0.5256(3) 0.70377(12) 0.0551(16) Uani 1 1 d . . . . .
H13A H 0.572058 0.500914 0.717342 0.083 Uiso 1 1 calc R U . . .
H13B H 0.662814 0.561092 0.716646 0.083 Uiso 1 1 calc R U . . .
H13C H 0.711144 0.500933 0.697488 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5305(6) 0.3274(3) 0.68110(16) 0.0572(15) Uani 1 1 d . . . . .
H10A H 0.458986 0.317263 0.665292 0.086 Uiso 1 1 calc R U . . .
H10B H 0.531952 0.371556 0.684847 0.086 Uiso 1 1 calc R U . . .
H10C H 0.514166 0.306384 0.702296 0.086 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
Yb1 C3 2.497(4) . ?
Yb1 C1 2.475(4) . ?
Yb1 C6 2.433(4) . ?
Yb1 C5 2.481(4) . ?
Yb1 C4 2.456(4) . ?
Yb1 C2 2.379(5) . ?
N7 C17 1.372(5) . ?
N7 C5 1.357(5) . ?
N7 C16 1.469(5) . ?
N10 C15 1.394(5) . ?
N10 C6 1.363(5) . ?
N10 B2 1.574(5) . ?
N1 C3 1.362(5) . ?
N1 C23 1.383(5) . ?
N1 C22 1.460(5) . ?
N11 C19 1.456(5) . ?
N11 C4 1.371(5) . ?
N11 C20 1.369(6) . ?
N6 C9 1.385(5) . ?
N6 C1 1.363(5) . ?
N6 B1 1.583(5) . ?
N8 C18 1.388(5) . ?
N8 C5 1.361(5) . ?
N8 B2 1.580(5) . ?
N12 C21 1.383(5) . ?
N12 C4 1.374(5) . ?
N12 B2 1.578(5) . ?
N2 C24 1.385(5) . ?
N2 C3 1.373(5) . ?
N2 B1 1.567(5) . ?
N5 C1 1.360(5) . ?
N5 C8 1.377(6) . ?
N5 C7 1.456(5) . ?
N9 C6 1.360(5) . ?
N9 C14 1.382(6) . ?
N9 C13 1.457(6) . ?
N4 C12 1.390(6) . ?
N4 B1 1.584(6) . ?
N4 C2 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.345(6) . ?
C25 C30 1.403(6) . ?
C25 C26 1.406(6) . ?
C25 B2 1.617(6) . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.392(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.345(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.342(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(6) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.347(6) . ?
N3 C11 1.381(7) . ?
N3 C2 1.354(6) . ?
N3 C10 1.477(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20 0.9500 . ?
C31 C36 1.392(6) . ?
C31 C32 1.410(6) . ?
C31 B1 1.613(6) . ?
C14 H14 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.386(6) . ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.376(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.358(8) . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.389(8) . ?
C35 H35 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Yb1 C3 81.91(13) . . ?
C1 Yb1 C5 171.07(13) . . ?
C6 Yb1 C3 157.91(12) . . ?
C6 Yb1 C1 107.67(14) . . ?
C6 Yb1 C5 76.78(13) . . ?
C6 Yb1 C4 77.25(13) . . ?
C5 Yb1 C3 91.29(12) . . ?
C4 Yb1 C3 82.73(12) . . ?
C4 Yb1 C1 91.60(13) . . ?
C4 Yb1 C5 81.74(13) . . ?
C2 Yb1 C3 77.42(15) . . ?
C2 Yb1 C1 77.51(15) . . ?
C2 Yb1 C6 123.60(16) . . ?
C2 Yb1 C5 106.77(15) . . ?
C2 Yb1 C4 158.46(15) . . ?
C17 N7 C16 123.6(3) . . ?
C5 N7 C17 111.8(3) . . ?
C5 N7 C16 124.6(3) . . ?
C15 N10 B2 124.3(3) . . ?
C6 N10 C15 109.6(3) . . ?
C6 N10 B2 126.0(3) . . ?
C3 N1 C23 111.1(3) . . ?
C3 N1 C22 124.3(3) . . ?
C23 N1 C22 124.6(3) . . ?
C4 N11 C19 124.8(4) . . ?
C20 N11 C19 123.6(4) . . ?
C20 N11 C4 111.5(3) . . ?
C9 N6 B1 125.6(3) . . ?
C1 N6 C9 109.3(3) . . ?
C1 N6 B1 124.3(3) . . ?
C18 N8 B2 125.7(3) . . ?
C5 N8 C18 109.7(3) . . ?
C5 N8 B2 123.9(3) . . ?
C21 N12 B2 126.8(3) . . ?
C4 N12 C21 109.9(3) . . ?
C4 N12 B2 122.8(3) . . ?
C24 N2 B1 127.1(3) . . ?
C3 N2 C24 109.9(3) . . ?
C3 N2 B1 123.0(3) . . ?
C1 N5 C8 111.2(3) . . ?
C1 N5 C7 124.0(4) . . ?
C8 N5 C7 124.7(4) . . ?
C6 N9 C14 111.8(3) . . ?
C6 N9 C13 124.0(4) . . ?
C14 N9 C13 124.1(4) . . ?
C12 N4 B1 125.8(4) . . ?
C2 N4 C12 109.0(4) . . ?
C2 N4 B1 125.3(4) . . ?
N7 C17 H17 127.1 . . ?
C18 C17 N7 105.9(3) . . ?
C18 C17 H17 127.1 . . ?
N2 C24 H24 126.1 . . ?
C23 C24 N2 107.8(3) . . ?
C23 C24 H24 126.1 . . ?
C30 C25 C26 116.4(4) . . ?
C30 C25 B2 119.5(3) . . ?
C26 C25 B2 123.4(4) . . ?
N8 C18 H18 126.1 . . ?
C17 C18 N8 107.8(3) . . ?
C17 C18 H18 126.1 . . ?
N1 C3 Yb1 133.2(3) . . ?
N1 C3 N2 104.5(3) . . ?
N2 C3 Yb1 117.2(3) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.1(4) . . ?
C29 C30 H30 118.9 . . ?
N10 C15 H15 125.9 . . ?
C14 C15 N10 108.1(4) . . ?
C14 C15 H15 125.9 . . ?
N6 C9 H9 125.8 . . ?
C8 C9 N6 108.3(4) . . ?
C8 C9 H9 125.8 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
N1 C23 H23 126.7 . . ?
C24 C23 N1 106.6(3) . . ?
C24 C23 H23 126.7 . . ?
N6 C1 Yb1 118.5(3) . . ?
N5 C1 Yb1 134.3(3) . . ?
N5 C1 N6 105.0(3) . . ?
N12 C21 H21 126.0 . . ?
C20 C21 N12 107.9(4) . . ?
C20 C21 H21 126.0 . . ?
C11 N3 C10 125.5(4) . . ?
C2 N3 C11 110.3(4) . . ?
C2 N3 C10 124.2(5) . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C6 Yb1 118.3(3) . . ?
N9 C6 Yb1 136.1(3) . . ?
N9 C6 N10 104.7(3) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C5 Yb1 130.9(3) . . ?
N7 C5 N8 104.8(3) . . ?
N8 C5 Yb1 117.7(3) . . ?
N11 C4 Yb1 134.1(3) . . ?
N11 C4 N12 104.1(3) . . ?
N12 C4 Yb1 120.0(3) . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C20 H20 126.7 . . ?
C21 C20 N11 106.6(4) . . ?
C21 C20 H20 126.7 . . ?
C36 C31 C32 115.9(4) . . ?
C36 C31 B1 118.7(4) . . ?
C32 C31 B1 124.4(4) . . ?
N9 C14 H14 127.1 . . ?
C15 C14 N9 105.8(3) . . ?
C15 C14 H14 127.1 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
N5 C8 H8 126.9 . . ?
C9 C8 N5 106.1(4) . . ?
C9 C8 H8 126.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C31 C36 H36 118.8 . . ?
C35 C36 C31 122.5(5) . . ?
C35 C36 H36 118.8 . . ?
N4 C12 H12 126.3 . . ?
C11 C12 N4 107.4(5) . . ?
C11 C12 H12 126.3 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
N10 B2 N8 108.0(3) . . ?
N10 B2 N12 110.2(3) . . ?
N10 B2 C25 106.7(3) . . ?
N8 B2 C25 112.9(3) . . ?
N12 B2 N8 105.5(3) . . ?
N12 B2 C25 113.5(3) . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C11 H11 126.4 . . ?
C12 C11 N3 107.2(5) . . ?
C12 C11 H11 126.4 . . ?
N6 B1 N4 109.9(3) . . ?
N6 B1 C31 111.3(3) . . ?
N2 B1 N6 105.2(3) . . ?
N2 B1 N4 108.3(3) . . ?
N2 B1 C31 116.3(4) . . ?
N4 B1 C31 105.7(3) . . ?
N4 C2 Yb1 118.9(3) . . ?
N3 C2 Yb1 133.5(4) . . ?
N3 C2 N4 106.1(4) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 C17 C18 N8 -1.0(4) . . . . ?
N10 C15 C14 N9 0.1(5) . . . . ?
N6 C9 C8 N5 -1.0(5) . . . . ?
N12 C21 C20 N11 1.0(4) . . . . ?
N2 C24 C23 N1 1.7(4) . . . . ?
N4 C12 C11 N3 -0.7(6) . . . . ?
C17 N7 C5 Yb1 -148.1(3) . . . . ?
C17 N7 C5 N8 1.7(4) . . . . ?
C24 N2 C3 Yb1 -155.1(2) . . . . ?
C24 N2 C3 N1 2.9(4) . . . . ?
C24 N2 B1 N6 101.2(4) . . . . ?
C24 N2 B1 N4 -141.3(4) . . . . ?
C24 N2 B1 C31 -22.5(5) . . . . ?
C25 C30 C29 C28 0.0(6) . . . . ?
C25 C26 C27 C28 2.6(7) . . . . ?
C18 N8 C5 Yb1 152.2(3) . . . . ?
C18 N8 C5 N7 -2.3(4) . . . . ?
C18 N8 B2 N10 145.5(4) . . . . ?
C18 N8 B2 N12 -96.6(4) . . . . ?
C18 N8 B2 C25 27.8(5) . . . . ?
C3 N1 C23 C24 0.1(4) . . . . ?
C3 N2 C24 C23 -3.0(4) . . . . ?
C3 N2 B1 N6 -76.0(4) . . . . ?
C3 N2 B1 N4 41.5(5) . . . . ?
C3 N2 B1 C31 160.3(3) . . . . ?
C30 C25 C26 C27 -4.0(6) . . . . ?
C30 C25 B2 N10 -81.7(4) . . . . ?
C30 C25 B2 N8 36.7(5) . . . . ?
C30 C25 B2 N12 156.7(3) . . . . ?
C30 C29 C28 C27 -1.6(7) . . . . ?
C15 N10 C6 Yb1 170.0(2) . . . . ?
C15 N10 C6 N9 -0.8(4) . . . . ?
C15 N10 B2 N8 -114.4(4) . . . . ?
C15 N10 B2 N12 130.7(4) . . . . ?
C15 N10 B2 C25 7.1(5) . . . . ?
C9 N6 C1 Yb1 163.9(3) . . . . ?
C9 N6 C1 N5 -1.8(4) . . . . ?
C9 N6 B1 N2 -103.0(4) . . . . ?
C9 N6 B1 N4 140.6(4) . . . . ?
C9 N6 B1 C31 23.8(5) . . . . ?
C26 C25 C30 C29 2.7(6) . . . . ?
C26 C25 B2 N10 88.1(4) . . . . ?
C26 C25 B2 N8 -153.4(4) . . . . ?
C26 C25 B2 N12 -33.5(5) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C23 N1 C3 Yb1 151.0(3) . . . . ?
C23 N1 C3 N2 -1.9(4) . . . . ?
C1 N6 C9 C8 1.8(5) . . . . ?
C1 N6 B1 N2 65.5(5) . . . . ?
C1 N6 B1 N4 -50.9(5) . . . . ?
C1 N6 B1 C31 -167.7(4) . . . . ?
C1 N5 C8 C9 -0.1(5) . . . . ?
C21 N12 C4 Yb1 -164.6(3) . . . . ?
C21 N12 C4 N11 1.9(4) . . . . ?
C21 N12 B2 N10 -137.8(4) . . . . ?
C21 N12 B2 N8 105.8(4) . . . . ?
C21 N12 B2 C25 -18.3(5) . . . . ?
C19 N11 C4 Yb1 -13.7(6) . . . . ?
C19 N11 C4 N12 -177.4(3) . . . . ?
C19 N11 C20 C21 176.4(4) . . . . ?
C6 N10 C15 C14 0.4(5) . . . . ?
C6 N10 B2 N8 62.4(5) . . . . ?
C6 N10 B2 N12 -52.4(5) . . . . ?
C6 N10 B2 C25 -176.0(3) . . . . ?
C6 N9 C14 C15 -0.6(5) . . . . ?
C22 N1 C3 Yb1 -29.6(5) . . . . ?
C22 N1 C3 N2 177.5(3) . . . . ?
C22 N1 C23 C24 -179.2(4) . . . . ?
C5 N7 C17 C18 -0.4(5) . . . . ?
C5 N8 C18 C17 2.1(4) . . . . ?
C5 N8 B2 N10 -44.4(5) . . . . ?
C5 N8 B2 N12 73.5(4) . . . . ?
C5 N8 B2 C25 -162.0(3) . . . . ?
C4 N11 C20 C21 0.2(5) . . . . ?
C4 N12 C21 C20 -1.9(4) . . . . ?
C4 N12 B2 N10 50.9(5) . . . . ?
C4 N12 B2 N8 -65.5(4) . . . . ?
C4 N12 B2 C25 170.4(3) . . . . ?
C16 N7 C17 C18 -179.9(4) . . . . ?
C16 N7 C5 Yb1 31.4(5) . . . . ?
C16 N7 C5 N8 -178.8(3) . . . . ?
C20 N11 C4 Yb1 162.4(3) . . . . ?
C20 N11 C4 N12 -1.3(4) . . . . ?
C31 C36 C35 C34 0.6(9) . . . . ?
C31 C32 C33 C34 2.1(8) . . . . ?
C14 N9 C6 Yb1 -167.4(3) . . . . ?
C14 N9 C6 N10 0.9(5) . . . . ?
C8 N5 C1 Yb1 -161.2(3) . . . . ?
C8 N5 C1 N6 1.2(5) . . . . ?
C36 C31 C32 C33 -2.0(7) . . . . ?
C36 C31 B1 N6 47.4(5) . . . . ?
C36 C31 B1 N2 167.9(4) . . . . ?
C36 C31 B1 N4 -71.9(5) . . . . ?
C12 N4 B1 N6 -132.2(4) . . . . ?
C12 N4 B1 N2 113.3(5) . . . . ?
C12 N4 B1 C31 -12.0(6) . . . . ?
C12 N4 C2 Yb1 -167.1(3) . . . . ?
C12 N4 C2 N3 0.8(5) . . . . ?
C32 C31 C36 C35 0.6(8) . . . . ?
C32 C31 B1 N6 -143.8(4) . . . . ?
C32 C31 B1 N2 -23.3(6) . . . . ?
C32 C31 B1 N4 96.9(5) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
B2 N10 C15 C14 177.7(4) . . . . ?
B2 N10 C6 Yb1 -7.2(5) . . . . ?
B2 N10 C6 N9 -178.0(3) . . . . ?
B2 N8 C18 C17 173.4(3) . . . . ?
B2 N8 C5 Yb1 -19.2(4) . . . . ?
B2 N8 C5 N7 -173.8(3) . . . . ?
B2 N12 C21 C20 -174.1(3) . . . . ?
B2 N12 C4 Yb1 8.0(5) . . . . ?
B2 N12 C4 N11 174.5(3) . . . . ?
B2 C25 C30 C29 173.2(4) . . . . ?
B2 C25 C26 C27 -174.1(4) . . . . ?
C7 N5 C1 Yb1 17.1(7) . . . . ?
C7 N5 C1 N6 179.6(4) . . . . ?
C7 N5 C8 C9 -178.5(4) . . . . ?
C11 N3 C2 Yb1 164.1(4) . . . . ?
C11 N3 C2 N4 -1.2(6) . . . . ?
B1 N6 C9 C8 171.8(4) . . . . ?
B1 N6 C1 Yb1 -6.2(5) . . . . ?
B1 N6 C1 N5 -172.0(3) . . . . ?
B1 N2 C24 C23 179.6(4) . . . . ?
B1 N2 C3 Yb1 22.4(4) . . . . ?
B1 N2 C3 N1 -179.5(3) . . . . ?
B1 N4 C12 C11 -179.1(4) . . . . ?
B1 N4 C2 Yb1 11.9(6) . . . . ?
B1 N4 C2 N3 179.8(4) . . . . ?
B1 C31 C36 C35 170.3(5) . . . . ?
B1 C31 C32 C33 -171.0(4) . . . . ?
C2 N4 C12 C11 -0.1(6) . . . . ?
C2 N4 B1 N6 48.9(5) . . . . ?
C2 N4 B1 N2 -65.6(5) . . . . ?
C2 N4 B1 C31 169.1(4) . . . . ?
C2 N3 C11 C12 1.2(7) . . . . ?
C13 N9 C6 Yb1 13.5(7) . . . . ?
C13 N9 C6 N10 -178.3(5) . . . . ?
C13 N9 C14 C15 178.6(5) . . . . ?
C10 N3 C11 C12 -179.0(5) . . . . ?
C10 N3 C2 Yb1 -15.7(8) . . . . ?
C10 N3 C2 N4 179.0(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 402 electrons were 
found in a volume of 1696Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.25[C4H8O] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.419 -0.656 0.250 848.4 200.7 '5 thf'
2 0.441 -0.229 0.750 848.4 199.0 '5 thf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'In fomblin on a glass fiber loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.612
