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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_neuts175

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H64 Ce Li N4 O'
_chemical_formula_weight         619.89

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'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.2249(3)
_cell_length_b                   21.1556(4)
_cell_length_c                   21.2628(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.5040(10)
_cell_angle_gamma                90
_cell_volume                     6817.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9549
_cell_measurement_theta_min      5.711
_cell_measurement_theta_max      59.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.221
_exptl_absorpt_coefficient_mu    1.358
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_reflns_number            239108
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.361
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16918
_reflns_number_gt                14544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  The Alerts causes in the siorder of the THF and the isoprpoylgroups.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+2.9871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16918
_refine_ls_number_parameters     715
_refine_ls_number_restraints     722
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001

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
C1 C 0.35621(11) 0.23771(8) -0.08994(8) 0.0201(3) Uani 1 1 d . U . . .
H1 H 0.3908 0.2761 -0.0756 0.024 Uiso 1 1 calc R U . . .
C2 C 0.26064(12) 0.25326(9) -0.07870(11) 0.0300(4) Uani 1 1 d . U . . .
H2A H 0.2218 0.2190 -0.0954 0.045 Uiso 1 1 calc R U . . .
H2B H 0.2429 0.2928 -0.1003 0.045 Uiso 1 1 calc R U . . .
H2C H 0.2561 0.2579 -0.0333 0.045 Uiso 1 1 calc R U . . .
C3 C 0.36507(13) 0.23328(10) -0.16076(9) 0.0298(4) Uani 1 1 d . U . . .
H3A H 0.3303 0.1974 -0.1786 0.045 Uiso 1 1 calc R U . . .
H3B H 0.4272 0.2271 -0.1677 0.045 Uiso 1 1 calc R U . . .
H3C H 0.3434 0.2724 -0.1815 0.045 Uiso 1 1 calc R U . . .
C4 C 0.33776(11) 0.13411(8) -0.03735(8) 0.0209(3) Uani 1 1 d . U . . .
H4 H 0.2860 0.1528 -0.0184 0.025 Uiso 1 1 calc R U . . .
C01 C 0.48994(15) 0.09273(10) -0.20895(9) 0.0362(5) Uani 1 1 d . U . . .
H01A H 0.5176 0.1304 -0.2264 0.043 Uiso 1 1 calc R U . A 1
H01B H 0.4251 0.0982 -0.2142 0.043 Uiso 1 1 calc R U . A 1
C02 C 0.5161(2) 0.03378(13) -0.24224(11) 0.0377(7) Uani 0.868(6) 1 d . U P B 1
H02A H 0.4675 0.0026 -0.2461 0.045 Uiso 0.868(6) 1 calc R U P B 1
H02B H 0.5336 0.0436 -0.2848 0.045 Uiso 0.868(6) 1 calc R U P B 1
C02A C 0.5715(14) 0.0508(8) -0.2385(7) 0.035(3) Uani 0.132(6) 1 d . U P B 2
H02C H 0.5500 0.0315 -0.2795 0.042 Uiso 0.132(6) 1 calc R U P B 2
H02D H 0.6223 0.0785 -0.2449 0.042 Uiso 0.132(6) 1 calc R U P B 2
C03 C 0.59298(18) 0.01001(12) -0.19961(12) 0.0512(6) Uani 1 1 d . U . . .
H03A H 0.6479 0.0327 -0.2070 0.061 Uiso 1 1 calc R U . B 1
H03B H 0.6019 -0.0359 -0.2053 0.061 Uiso 1 1 calc R U . B 1
C04 C 0.56498(14) 0.02445(9) -0.13495(9) 0.0312(4) Uani 1 1 d . U . . .
H04A H 0.5245 -0.0085 -0.1216 0.037 Uiso 1 1 calc R U . . .
H04B H 0.6168 0.0273 -0.1032 0.037 Uiso 1 1 calc R U . . .
C05 C 0.09912(13) -0.18436(10) 0.54735(10) 0.0370(5) Uani 1 1 d . U . . .
H05A H 0.1601 -0.1917 0.5666 0.044 Uiso 1 1 calc R U . . .
H05B H 0.0992 -0.1471 0.5192 0.044 Uiso 1 1 calc R U . . .
C5 C 0.30320(12) 0.09421(9) -0.09482(9) 0.0294(4) Uani 1 1 d . U . . .
H5A H 0.3532 0.0769 -0.1151 0.044 Uiso 1 1 calc R U . . .
H5B H 0.2673 0.1208 -0.1250 0.044 Uiso 1 1 calc R U . . .
H5C H 0.2671 0.0594 -0.0810 0.044 Uiso 1 1 calc R U . . .
C06 C 0.06507(15) -0.24186(11) 0.51063(11) 0.0403(5) Uani 1 1 d . U . . .
H06A H 0.0968 -0.2805 0.5263 0.048 Uiso 1 1 calc R U . . .
H06B H 0.0716 -0.2369 0.4650 0.048 Uiso 1 1 calc R U . . .
C6 C 0.38718(12) 0.09143(9) 0.01176(9) 0.0279(4) Uani 1 1 d . U . . .
H6A H 0.4369 0.0714 -0.0065 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3471 0.0587 0.0249 0.042 Uiso 1 1 calc R U . . .
H6C H 0.4093 0.1167 0.0486 0.042 Uiso 1 1 calc R U . . .
C07 C -0.03149(16) -0.24486(10) 0.52255(11) 0.0397(5) Uani 1 1 d . U . . .
H07A H -0.0681 -0.2170 0.4932 0.048 Uiso 1 1 calc R U . . .
H07B H -0.0545 -0.2886 0.5187 0.048 Uiso 1 1 calc R U . . .
C7 C 0.60423(11) 0.36779(8) 0.03794(8) 0.0206(3) Uani 1 1 d . U . . .
H7 H 0.6247 0.3265 0.0570 0.025 Uiso 1 1 calc R U . . .
C08 C -0.02824(14) -0.22146(10) 0.58960(10) 0.0335(5) Uani 1 1 d . U . . .
H08A H -0.0857 -0.2029 0.5980 0.040 Uiso 1 1 calc R U . . .
H08B H -0.0142 -0.2565 0.6197 0.040 Uiso 1 1 calc R U . . .
C8 C 0.58961(13) 0.41126(9) 0.09367(9) 0.0286(4) Uani 1 1 d . U . . .
H8A H 0.6449 0.4156 0.1210 0.043 Uiso 1 1 calc R U . . .
H8B H 0.5443 0.3930 0.1180 0.043 Uiso 1 1 calc R U . . .
H8C H 0.5703 0.4530 0.0777 0.043 Uiso 1 1 calc R U . . .
C9 C 0.68093(12) 0.39258(9) 0.00252(9) 0.0289(4) Uani 1 1 d . U . . .
H9A H 0.6650 0.4338 -0.0164 0.043 Uiso 1 1 calc R U . . .
H9B H 0.6927 0.3626 -0.0308 0.043 Uiso 1 1 calc R U . . .
H9C H 0.7339 0.3971 0.0322 0.043 Uiso 1 1 calc R U . . .
C10 C 0.48394(11) 0.40847(8) -0.03644(8) 0.0219(3) Uani 1 1 d . U . . .
H10 H 0.5166 0.4472 -0.0206 0.026 Uiso 1 1 calc R U . . .
C11 C 0.49040(13) 0.40379(9) -0.10757(9) 0.0305(4) Uani 1 1 d . U . . .
H11A H 0.4637 0.4414 -0.1285 0.046 Uiso 1 1 calc R U . . .
H11B H 0.4591 0.3659 -0.1241 0.046 Uiso 1 1 calc R U . . .
H11C H 0.5526 0.4011 -0.1157 0.046 Uiso 1 1 calc R U . . .
C12 C 0.38750(12) 0.41583(9) -0.02316(10) 0.0293(4) Uani 1 1 d . U . . .
H12A H 0.3547 0.3775 -0.0366 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3616 0.4522 -0.0466 0.044 Uiso 1 1 calc R U . . .
H12C H 0.3844 0.4224 0.0222 0.044 Uiso 1 1 calc R U . . .
C13 C 0.67917(10) 0.20639(8) -0.05291(8) 0.0206(3) Uani 1 1 d . U . . .
H13 H 0.7174 0.2366 -0.0266 0.025 Uiso 1 1 calc R U . . .
C14 C 0.73844(12) 0.15474(10) -0.07691(10) 0.0324(4) Uani 1 1 d . U . . .
H14A H 0.7020 0.1242 -0.1023 0.049 Uiso 1 1 calc R U . . .
H14B H 0.7701 0.1331 -0.0408 0.049 Uiso 1 1 calc R U . . .
H14C H 0.7810 0.1740 -0.1029 0.049 Uiso 1 1 calc R U . . .
C15 C 0.63449(13) 0.24245(9) -0.10947(9) 0.0280(4) Uani 1 1 d . U . . .
H15A H 0.5969 0.2758 -0.0945 0.042 Uiso 1 1 calc R U . . .
H15B H 0.5983 0.2132 -0.1367 0.042 Uiso 1 1 calc R U . . .
H15C H 0.6796 0.2615 -0.1335 0.042 Uiso 1 1 calc R U . . .
C16 C 0.64056(11) 0.15440(8) 0.04602(8) 0.0199(3) Uani 1 1 d . U . . .
H16 H 0.5930 0.1636 0.0740 0.024 Uiso 1 1 calc R U . . .
C17 C 0.72451(12) 0.18261(9) 0.08046(9) 0.0269(4) Uani 1 1 d . U . . .
H17A H 0.7332 0.1654 0.1234 0.040 Uiso 1 1 calc R U . . .
H17B H 0.7187 0.2287 0.0824 0.040 Uiso 1 1 calc R U . . .
H17C H 0.7753 0.1717 0.0576 0.040 Uiso 1 1 calc R U . . .
C18 C 0.64716(12) 0.08187(8) 0.04466(9) 0.0283(4) Uani 1 1 d . U . . .
H18A H 0.6947 0.0693 0.0193 0.042 Uiso 1 1 calc R U . . .
H18B H 0.5911 0.0642 0.0260 0.042 Uiso 1 1 calc R U . . .
H18C H 0.6599 0.0659 0.0878 0.042 Uiso 1 1 calc R U . . .
C19 C 0.35954(13) 0.26882(11) 0.11451(11) 0.0354(5) Uani 1 1 d . U . . .
H19 H 0.3428 0.2728 0.0680 0.042 Uiso 1 1 calc R U . C 1
C20 C 0.2979(10) 0.2150(8) 0.1403(8) 0.047(3) Uani 0.56(4) 1 d . U P D 1
H20A H 0.3116 0.2104 0.1860 0.071 Uiso 0.56(4) 1 calc R U P D 1
H20B H 0.3086 0.1748 0.1194 0.071 Uiso 0.56(4) 1 calc R U P D 1
H20C H 0.2358 0.2270 0.1310 0.071 Uiso 0.56(4) 1 calc R U P D 1
C21 C 0.3434(11) 0.3362(10) 0.1451(11) 0.041(4) Uani 0.56(4) 1 d . U P D 1
H21A H 0.3432 0.3316 0.1910 0.061 Uiso 0.56(4) 1 calc R U P D 1
H21B H 0.2865 0.3531 0.1272 0.061 Uiso 0.56(4) 1 calc R U P D 1
H21C H 0.3907 0.3652 0.1359 0.061 Uiso 0.56(4) 1 calc R U P D 1
C20A C 0.2802(11) 0.2279(8) 0.1198(11) 0.044(3) Uani 0.44(4) 1 d . U P D 2
H20D H 0.2736 0.2198 0.1645 0.066 Uiso 0.44(4) 1 calc R U P D 2
H20E H 0.2878 0.1877 0.0981 0.066 Uiso 0.44(4) 1 calc R U P D 2
H20F H 0.2275 0.2495 0.1004 0.066 Uiso 0.44(4) 1 calc R U P D 2
C21A C 0.3438(11) 0.3278(13) 0.1476(13) 0.029(3) Uani 0.44(4) 1 d . U P D 2
H21D H 0.3553 0.3212 0.1933 0.044 Uiso 0.44(4) 1 calc R U P D 2
H21E H 0.2823 0.3409 0.1376 0.044 Uiso 0.44(4) 1 calc R U P D 2
H21F H 0.3832 0.3607 0.1342 0.044 Uiso 0.44(4) 1 calc R U P D 2
C22 C 0.48580(18) 0.23371(11) 0.18746(10) 0.0436(6) Uani 1 1 d . U . . .
H22 H 0.4474 0.2541 0.2173 0.052 Uiso 1 1 calc R U . E 1
C23 C 0.5064(12) 0.1669(10) 0.2084(10) 0.045(3) Uani 0.30(3) 1 d . U P F 1
H23A H 0.5476 0.1480 0.1811 0.068 Uiso 0.30(3) 1 calc R U P F 1
H23B H 0.4518 0.1421 0.2055 0.068 Uiso 0.30(3) 1 calc R U P F 1
H23C H 0.5331 0.1670 0.2522 0.068 Uiso 0.30(3) 1 calc R U P F 1
C24 C 0.5657(18) 0.2471(12) 0.2039(11) 0.041(3) Uani 0.30(3) 1 d . U P F 1
H24A H 0.6036 0.2242 0.1769 0.061 Uiso 0.30(3) 1 calc R U P F 1
H24B H 0.5806 0.2347 0.2480 0.061 Uiso 0.30(3) 1 calc R U P F 1
H24C H 0.5747 0.2927 0.1995 0.061 Uiso 0.30(3) 1 calc R U P F 1
C23A C 0.4738(15) 0.1611(5) 0.2008(6) 0.077(3) Uani 0.70(3) 1 d . U P F 2
H23D H 0.5084 0.1364 0.1730 0.115 Uiso 0.70(3) 1 calc R U P F 2
H23E H 0.4113 0.1498 0.1927 0.115 Uiso 0.70(3) 1 calc R U P F 2
H23F H 0.4942 0.1520 0.2450 0.115 Uiso 0.70(3) 1 calc R U P F 2
C24A C 0.5839(6) 0.2639(6) 0.1981(5) 0.0353(15) Uani 0.70(3) 1 d . U P F 2
H24D H 0.6081 0.2573 0.2419 0.053 Uiso 0.70(3) 1 calc R U P F 2
H24E H 0.5808 0.3094 0.1890 0.053 Uiso 0.70(3) 1 calc R U P F 2
H24F H 0.6221 0.2435 0.1696 0.053 Uiso 0.70(3) 1 calc R U P F 2
C50 C 0.05287(11) 0.01432(8) 0.88073(8) 0.0191(3) Uani 1 1 d . U . . .
H50 H 0.0893 0.0257 0.8457 0.023 Uiso 1 1 calc R U . . .
C51 C 0.11008(11) -0.03119(9) 0.92361(8) 0.0248(4) Uani 1 1 d . U . . .
H51A H 0.0776 -0.0442 0.9591 0.037 Uiso 1 1 calc R U . . .
H51B H 0.1648 -0.0099 0.9397 0.037 Uiso 1 1 calc R U . . .
H51C H 0.1243 -0.0686 0.8993 0.037 Uiso 1 1 calc R U . . .
C52 C 0.03841(13) 0.07631(9) 0.91556(8) 0.0273(4) Uani 1 1 d . U . . .
H52A H 0.0055 0.0678 0.9521 0.041 Uiso 1 1 calc R U . . .
H52B H 0.0048 0.1057 0.8869 0.041 Uiso 1 1 calc R U . . .
H52C H 0.0957 0.0951 0.9300 0.041 Uiso 1 1 calc R U . . .
C53 C -0.08813(11) -0.03661(9) 0.89542(8) 0.0214(3) Uani 1 1 d . U . . .
H53 H -0.0700 -0.0162 0.9371 0.026 Uiso 1 1 calc R U . . .
C54 C -0.18258(13) -0.01626(12) 0.87490(10) 0.0395(5) Uani 1 1 d . U . . .
H54A H -0.2213 -0.0301 0.9065 0.059 Uiso 1 1 calc R U . . .
H54B H -0.2020 -0.0355 0.8340 0.059 Uiso 1 1 calc R U . . .
H54C H -0.1851 0.0299 0.8710 0.059 Uiso 1 1 calc R U . . .
C55 C -0.08522(13) -0.10842(9) 0.90523(9) 0.0314(4) Uani 1 1 d . U . . .
H55A H -0.1041 -0.1296 0.8652 0.047 Uiso 1 1 calc R U . . .
H55B H -0.1249 -0.1202 0.9370 0.047 Uiso 1 1 calc R U . . .
H55C H -0.0249 -0.1213 0.9197 0.047 Uiso 1 1 calc R U . . .
C56 C -0.17152(11) -0.08958(9) 0.67100(8) 0.0234(4) Uani 1 1 d . U . . .
H56 H -0.1938 -0.1156 0.6335 0.028 Uiso 1 1 calc R U . . .
C57 C -0.14515(13) -0.13487(10) 0.72440(9) 0.0327(4) Uani 1 1 d . U . . .
H57A H -0.1028 -0.1656 0.7107 0.049 Uiso 1 1 calc R U . . .
H57B H -0.1976 -0.1571 0.7362 0.049 Uiso 1 1 calc R U . . .
H57C H -0.1180 -0.1113 0.7609 0.049 Uiso 1 1 calc R U . . .
C58 C -0.24741(12) -0.04790(10) 0.68754(10) 0.0320(4) Uani 1 1 d . U . . .
H58A H -0.2972 -0.0745 0.6970 0.048 Uiso 1 1 calc R U . . .
H58B H -0.2658 -0.0202 0.6517 0.048 Uiso 1 1 calc R U . . .
H58C H -0.2281 -0.0221 0.7246 0.048 Uiso 1 1 calc R U . . .
C59 C -0.11336(11) -0.02138(9) 0.59333(8) 0.0218(4) Uani 1 1 d . U . . .
H59 H -0.1654 0.0067 0.5972 0.026 Uiso 1 1 calc R U . . .
C60 C -0.03501(13) 0.02014(9) 0.58061(8) 0.0272(4) Uani 1 1 d . U . . .
H60A H -0.0227 0.0500 0.6155 0.041 Uiso 1 1 calc R U . . .
H60B H -0.0490 0.0435 0.5411 0.041 Uiso 1 1 calc R U . . .
H60C H 0.0169 -0.0065 0.5770 0.041 Uiso 1 1 calc R U . . .
C61 C -0.13470(13) -0.06493(10) 0.53625(9) 0.0332(4) Uani 1 1 d . U . . .
H61A H -0.1862 -0.0909 0.5430 0.050 Uiso 1 1 calc R U . . .
H61B H -0.0840 -0.0924 0.5312 0.050 Uiso 1 1 calc R U . . .
H61C H -0.1475 -0.0393 0.4981 0.050 Uiso 1 1 calc R U . . .
C62 C -0.11552(11) 0.12288(8) 0.72099(9) 0.0232(4) Uani 1 1 d . U . . .
H62 H -0.1441 0.0803 0.7213 0.028 Uiso 1 1 calc R U . . .
C63 C -0.15449(12) 0.15479(9) 0.65969(9) 0.0309(4) Uani 1 1 d . U . . .
H63A H -0.2190 0.1555 0.6585 0.046 Uiso 1 1 calc R U . . .
H63B H -0.1372 0.1310 0.6233 0.046 Uiso 1 1 calc R U . . .
H63C H -0.1322 0.1982 0.6581 0.046 Uiso 1 1 calc R U . . .
C64 C -0.14684(14) 0.15847(10) 0.77776(10) 0.0379(5) Uani 1 1 d . U . . .
H64A H -0.1272 0.1358 0.8168 0.057 Uiso 1 1 calc R U . . .
H64B H -0.2114 0.1611 0.7732 0.057 Uiso 1 1 calc R U . . .
H64C H -0.1219 0.2012 0.7795 0.057 Uiso 1 1 calc R U . . .
C65 C 0.03363(12) 0.16737(8) 0.72183(9) 0.0263(4) Uani 1 1 d . U . . .
H65 H -0.0021 0.2049 0.7324 0.032 Uiso 1 1 calc R U . . .
C66 C 0.11501(13) 0.16418(9) 0.76938(10) 0.0338(5) Uani 1 1 d . U . . .
H66A H 0.0967 0.1621 0.8123 0.051 Uiso 1 1 calc R U . . .
H66B H 0.1513 0.2019 0.7652 0.051 Uiso 1 1 calc R U . . .
H66C H 0.1494 0.1264 0.7612 0.051 Uiso 1 1 calc R U . . .
C67 C 0.06319(14) 0.17730(12) 0.65556(11) 0.0461(6) Uani 1 1 d . U . . .
H67A H 0.1014 0.1422 0.6453 0.069 Uiso 1 1 calc R U . . .
H67B H 0.0958 0.2172 0.6545 0.069 Uiso 1 1 calc R U . . .
H67C H 0.0113 0.1788 0.6246 0.069 Uiso 1 1 calc R U . . .
C68 C 0.17308(11) -0.01069(8) 0.69520(8) 0.0208(3) Uani 1 1 d . U . . .
H68 H 0.1344 0.0273 0.6875 0.025 Uiso 1 1 calc R U . . .
C69 C 0.21103(13) -0.02370(10) 0.63188(9) 0.0305(4) Uani 1 1 d . U . . .
H69A H 0.2573 -0.0560 0.6380 0.046 Uiso 1 1 calc R U . . .
H69B H 0.2361 0.0153 0.6164 0.046 Uiso 1 1 calc R U . . .
H69C H 0.1638 -0.0388 0.6009 0.046 Uiso 1 1 calc R U . . .
C70 C 0.24808(12) 0.01057(9) 0.74419(9) 0.0285(4) Uani 1 1 d . U . . .
H70A H 0.2240 0.0202 0.7842 0.043 Uiso 1 1 calc R U . . .
H70B H 0.2763 0.0484 0.7288 0.043 Uiso 1 1 calc R U . . .
H70C H 0.2918 -0.0234 0.7508 0.043 Uiso 1 1 calc R U . . .
C71 C 0.15961(11) -0.11037(8) 0.75575(8) 0.0194(3) Uani 1 1 d . U . . .
H71 H 0.1934 -0.0898 0.7929 0.023 Uiso 1 1 calc R U . . .
C72 C 0.22379(12) -0.15210(9) 0.72252(9) 0.0289(4) Uani 1 1 d . U . . .
H72A H 0.2456 -0.1863 0.7509 0.043 Uiso 1 1 calc R U . . .
H72B H 0.2736 -0.1264 0.7114 0.043 Uiso 1 1 calc R U . . .
H72C H 0.1930 -0.1702 0.6841 0.043 Uiso 1 1 calc R U . . .
C73 C 0.08918(12) -0.15296(8) 0.78021(9) 0.0254(4) Uani 1 1 d . U . . .
H73A H 0.0487 -0.1273 0.8027 0.038 Uiso 1 1 calc R U . . .
H73B H 0.1176 -0.1846 0.8091 0.038 Uiso 1 1 calc R U . . .
H73C H 0.0562 -0.1744 0.7445 0.038 Uiso 1 1 calc R U . . .
N1 N 0.39700(8) 0.18577(6) -0.05181(6) 0.0158(3) Uani 1 1 d . U . . .
N2 N 0.52403(9) 0.35383(6) -0.00233(7) 0.0183(3) Uani 1 1 d . U . . .
N3 N 0.61000(8) 0.18342(6) -0.01490(6) 0.0156(3) Uani 1 1 d . U . . .
N4 N 0.45038(11) 0.24644(7) 0.12266(8) 0.0264(3) Uani 1 1 d . U . . .
N5 N -0.02797(9) -0.01412(7) 0.85008(6) 0.0173(3) Uani 1 1 d . U . . .
N6 N -0.09347(9) -0.05467(6) 0.65373(6) 0.0173(3) Uani 1 1 d . U . . .
N7 N -0.02084(9) 0.11072(6) 0.72613(6) 0.0177(3) Uani 1 1 d . U . . .
N8 N 0.11500(9) -0.06048(6) 0.71642(6) 0.0168(3) Uani 1 1 d . U . . .
O1 O 0.52069(8) 0.08461(6) -0.14281(5) 0.0227(3) Uani 1 1 d . U . . .
O2 O 0.04050(8) -0.17401(6) 0.59589(6) 0.0237(3) Uani 1 1 d . U . . .
Li1 Li 0.51154(18) 0.14420(13) -0.07538(13) 0.0193(6) Uani 1 1 d . U . . .
Li3 Li 0.02566(19) -0.10186(14) 0.64937(14) 0.0228(6) Uani 1 1 d . U . . .
Ce1 Ce 0.49339(2) 0.24969(2) 0.02084(2) 0.01287(3) Uani 1 1 d . U . . .
Ce2 Ce -0.01087(2) 0.00235(2) 0.74391(2) 0.01364(3) Uani 1 1 d . 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
C1 N1 1.468(2) . ?
C1 C3 1.528(3) . ?
C1 C2 1.533(2) . ?
C1 Ce1 3.0051(17) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.468(2) . ?
C4 C6 1.524(2) . ?
C4 C5 1.536(3) . ?
C4 H4 1.0000 . ?
C01 O1 1.449(2) . ?
C01 C02 1.506(3) . ?
C01 C02A 1.695(17) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 C03 1.497(4) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C02A C03 1.218(17) . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C03 C04 1.509(3) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C04 O1 1.443(2) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 O2 1.444(2) . ?
C05 C06 1.510(3) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C06 C07 1.517(3) . ?
C06 H06A 0.9900 . ?
C06 H06B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C07 C08 1.505(3) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C7 N2 1.453(2) . ?
C7 C8 1.533(2) . ?
C7 C9 1.541(2) . ?
C7 Ce1 3.0173(16) . ?
C7 H7 1.0000 . ?
C08 O2 1.447(2) . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.466(2) . ?
C10 C11 1.528(3) . ?
C10 C12 1.530(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.470(2) . ?
C13 C15 1.528(3) . ?
C13 C14 1.535(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.468(2) . ?
C16 C17 1.532(2) . ?
C16 C18 1.538(2) . ?
C16 Ce1 3.0234(16) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.456(3) . ?
C19 C21A 1.46(2) . ?
C19 C20A 1.498(14) . ?
C19 C21 1.60(2) . ?
C19 C20 1.605(13) . ?
C19 Ce1 3.0104(18) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C24 1.26(3) . ?
C22 N4 1.456(3) . ?
C22 C23 1.51(2) . ?
C22 C23A 1.576(10) . ?
C22 C24A 1.620(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C50 N5 1.466(2) . ?
C50 C52 1.532(2) . ?
C50 C51 1.538(2) . ?
C50 Ce2 2.9879(16) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N5 1.471(2) . ?
C53 C54 1.524(3) . ?
C53 C55 1.533(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N6 1.475(2) . ?
C56 C57 1.510(3) . ?
C56 C58 1.521(2) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N6 1.470(2) . ?
C59 C60 1.526(2) . ?
C59 C61 1.534(3) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N7 1.458(2) . ?
C62 C63 1.535(2) . ?
C62 C64 1.537(3) . ?
C62 Ce2 3.0215(17) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N7 1.465(2) . ?
C65 C66 1.524(3) . ?
C65 C67 1.534(3) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N8 1.474(2) . ?
C68 C70 1.537(2) . ?
C68 C69 1.540(2) . ?
C68 Ce2 3.0901(16) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N8 1.472(2) . ?
C71 C73 1.529(2) . ?
C71 C72 1.538(2) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N1 Li1 2.057(3) . ?
N1 Ce1 2.4358(13) . ?
N2 Ce1 2.3147(13) . ?
N3 Li1 2.054(3) . ?
N3 Ce1 2.4400(13) . ?
N4 Ce1 2.3223(16) . ?
N5 Ce2 2.3235(13) . ?
N6 Li3 2.080(3) . ?
N6 Ce2 2.5001(14) . ?
N7 Ce2 2.3262(14) . ?
N8 Li3 2.068(3) . ?
N8 Ce2 2.4486(13) . ?
O1 Li1 1.924(3) . ?
O2 Li3 1.930(3) . ?
Li1 Ce1 3.058(3) . ?
Li3 Ce2 3.070(3) . ?

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
N1 C1 C3 115.21(15) . . ?
N1 C1 C2 115.61(15) . . ?
C3 C1 C2 109.99(15) . . ?
N1 C1 Ce1 53.46(7) . . ?
C3 C1 Ce1 131.10(12) . . ?
C2 C1 Ce1 117.29(12) . . ?
N1 C1 H1 104.9 . . ?
C3 C1 H1 104.9 . . ?
C2 C1 H1 104.9 . . ?
Ce1 C1 H1 52.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 108.16(13) . . ?
N1 C4 C5 114.39(14) . . ?
C6 C4 C5 109.18(15) . . ?
N1 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
O1 C01 C02 106.41(16) . . ?
O1 C01 C02A 96.8(6) . . ?
O1 C01 H01A 110.4 . . ?
C02 C01 H01A 110.4 . . ?
O1 C01 H01B 110.4 . . ?
C02 C01 H01B 110.4 . . ?
H01A C01 H01B 108.6 . . ?
C03 C02 C01 102.73(19) . . ?
C03 C02 H02A 111.2 . . ?
C01 C02 H02A 111.2 . . ?
C03 C02 H02B 111.2 . . ?
C01 C02 H02B 111.2 . . ?
H02A C02 H02B 109.1 . . ?
C03 C02A C01 106.1(11) . . ?
C03 C02A H02C 110.5 . . ?
C01 C02A H02C 110.5 . . ?
C03 C02A H02D 110.5 . . ?
C01 C02A H02D 110.5 . . ?
H02C C02A H02D 108.7 . . ?
C02A C03 C04 113.2(7) . . ?
C02 C03 C04 102.18(18) . . ?
C02 C03 H03A 111.3 . . ?
C04 C03 H03A 111.3 . . ?
C02 C03 H03B 111.3 . . ?
C04 C03 H03B 111.3 . . ?
H03A C03 H03B 109.2 . . ?
O1 C04 C03 104.05(16) . . ?
O1 C04 H04A 110.9 . . ?
C03 C04 H04A 110.9 . . ?
O1 C04 H04B 110.9 . . ?
C03 C04 H04B 110.9 . . ?
H04A C04 H04B 109.0 . . ?
O2 C05 C06 106.65(16) . . ?
O2 C05 H05A 110.4 . . ?
C06 C05 H05A 110.4 . . ?
O2 C05 H05B 110.4 . . ?
C06 C05 H05B 110.4 . . ?
H05A C05 H05B 108.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C05 C06 C07 103.74(16) . . ?
C05 C06 H06A 111.0 . . ?
C07 C06 H06A 111.0 . . ?
C05 C06 H06B 111.0 . . ?
C07 C06 H06B 111.0 . . ?
H06A C06 H06B 109.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C08 C07 C06 101.54(17) . . ?
C08 C07 H07A 111.5 . . ?
C06 C07 H07A 111.5 . . ?
C08 C07 H07B 111.5 . . ?
C06 C07 H07B 111.5 . . ?
H07A C07 H07B 109.3 . . ?
N2 C7 C8 113.67(14) . . ?
N2 C7 C9 114.50(15) . . ?
C8 C7 C9 110.28(14) . . ?
N2 C7 Ce1 48.08(7) . . ?
C8 C7 Ce1 117.96(11) . . ?
C9 C7 Ce1 131.62(12) . . ?
N2 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C9 C7 H7 105.9 . . ?
Ce1 C7 H7 58.3 . . ?
O2 C08 C07 105.87(16) . . ?
O2 C08 H08A 110.6 . . ?
C07 C08 H08A 110.6 . . ?
O2 C08 H08B 110.6 . . ?
C07 C08 H08B 110.6 . . ?
H08A C08 H08B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 112.04(14) . . ?
N2 C10 C12 110.51(14) . . ?
C11 C10 C12 110.07(15) . . ?
N2 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C15 108.02(13) . . ?
N3 C13 C14 114.99(15) . . ?
C15 C13 C14 108.97(15) . . ?
N3 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 115.98(14) . . ?
N3 C16 C18 114.60(14) . . ?
C17 C16 C18 110.16(14) . . ?
N3 C16 Ce1 53.00(7) . . ?
C17 C16 Ce1 113.27(11) . . ?
C18 C16 Ce1 135.27(11) . . ?
N3 C16 H16 104.9 . . ?
C17 C16 H16 104.9 . . ?
C18 C16 H16 104.9 . . ?
Ce1 C16 H16 53.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C21A 114.7(7) . . ?
N4 C19 C20A 124.5(8) . . ?
C21A C19 C20A 106.6(10) . . ?
N4 C19 C21 115.0(7) . . ?
N4 C19 C20 108.0(8) . . ?
C21 C19 C20 112.1(10) . . ?
N4 C19 Ce1 48.67(9) . . ?
C21A C19 Ce1 125.8(9) . . ?
C20A C19 Ce1 125.0(7) . . ?
C21 C19 Ce1 122.0(8) . . ?
C20 C19 Ce1 125.8(5) . . ?
N4 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C20 C19 H19 107.1 . . ?
Ce1 C19 H19 58.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C24 C22 N4 118.6(12) . . ?
C24 C22 C23 87.8(15) . . ?
N4 C22 C23 120.1(8) . . ?
N4 C22 C23A 108.2(7) . . ?
N4 C22 C24A 108.1(4) . . ?
C23A C22 C24A 118.8(11) . . ?
C24 C22 H22 109.5 . . ?
N4 C22 H22 109.5 . . ?
C23 C22 H22 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.4 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N5 C50 C52 114.37(14) . . ?
N5 C50 C51 114.22(14) . . ?
C52 C50 C51 110.41(14) . . ?
N5 C50 Ce2 49.59(7) . . ?
C52 C50 Ce2 119.66(11) . . ?
C51 C50 Ce2 129.55(11) . . ?
N5 C50 H50 105.6 . . ?
C52 C50 H50 105.6 . . ?
C51 C50 H50 105.6 . . ?
Ce2 C50 H50 56.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 110.53(14) . . ?
N5 C53 C55 113.45(14) . . ?
C54 C53 C55 109.44(16) . . ?
N5 C53 H53 107.7 . . ?
C54 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 110.03(14) . . ?
N6 C56 C58 114.52(15) . . ?
C57 C56 C58 110.30(15) . . ?
N6 C56 H56 107.2 . . ?
C57 C56 H56 107.2 . . ?
C58 C56 H56 107.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 C60 109.35(14) . . ?
N6 C59 C61 114.44(15) . . ?
C60 C59 C61 108.38(14) . . ?
N6 C59 H59 108.2 . . ?
C60 C59 H59 108.2 . . ?
C61 C59 H59 108.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 C63 116.11(15) . . ?
N7 C62 C64 113.99(16) . . ?
C63 C62 C64 109.13(15) . . ?
N7 C62 Ce2 48.45(7) . . ?
C63 C62 Ce2 131.51(12) . . ?
C64 C62 Ce2 119.02(12) . . ?
N7 C62 H62 105.6 . . ?
C63 C62 H62 105.6 . . ?
C64 C62 H62 105.6 . . ?
Ce2 C62 H62 57.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C66 110.57(15) . . ?
N7 C65 C67 112.76(16) . . ?
C66 C65 C67 108.91(16) . . ?
N7 C65 H65 108.2 . . ?
C66 C65 H65 108.2 . . ?
C67 C65 H65 108.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C70 115.48(14) . . ?
N8 C68 C69 115.24(15) . . ?
C70 C68 C69 109.16(14) . . ?
N8 C68 Ce2 51.05(7) . . ?
C70 C68 Ce2 112.64(11) . . ?
C69 C68 Ce2 137.48(12) . . ?
N8 C68 H68 105.3 . . ?
C70 C68 H68 105.3 . . ?
C69 C68 H68 105.3 . . ?
Ce2 C68 H68 56.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 C73 108.39(13) . . ?
N8 C71 C72 115.43(14) . . ?
C73 C71 C72 108.37(14) . . ?
N8 C71 H71 108.2 . . ?
C73 C71 H71 108.2 . . ?
C72 C71 H71 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C1 N1 C4 115.92(13) . . ?
C1 N1 Li1 120.60(13) . . ?
C4 N1 Li1 106.55(13) . . ?
C1 N1 Ce1 97.58(9) . . ?
C4 N1 Ce1 128.71(10) . . ?
Li1 N1 Ce1 85.33(9) . . ?
C7 N2 C10 114.69(13) . . ?
C7 N2 Ce1 104.08(10) . . ?
C10 N2 Ce1 140.60(11) . . ?
C16 N3 C13 116.11(13) . . ?
C16 N3 Li1 122.26(13) . . ?
C13 N3 Li1 107.91(12) . . ?
C16 N3 Ce1 98.28(9) . . ?
C13 N3 Ce1 124.21(10) . . ?
Li1 N3 Ce1 85.30(9) . . ?
C22 N4 C19 115.73(17) . . ?
C22 N4 Ce1 140.89(14) . . ?
C19 N4 Ce1 103.23(12) . . ?
C50 N5 C53 113.00(13) . . ?
C50 N5 Ce2 101.70(9) . . ?
C53 N5 Ce2 145.09(11) . . ?
C59 N6 C56 110.72(13) . . ?
C59 N6 Li3 107.36(13) . . ?
C56 N6 Li3 119.82(13) . . ?
C59 N6 Ce2 119.02(10) . . ?
C56 N6 Ce2 114.12(10) . . ?
Li3 N6 Ce2 83.64(9) . . ?
C62 N7 C65 114.35(13) . . ?
C62 N7 Ce2 103.58(10) . . ?
C65 N7 Ce2 141.98(11) . . ?
C71 N8 C68 115.40(13) . . ?
C71 N8 Li3 108.98(13) . . ?
C68 N8 Li3 117.76(13) . . ?
C71 N8 Ce2 125.64(10) . . ?
C68 N8 Ce2 101.04(9) . . ?
Li3 N8 Ce2 85.20(9) . . ?
C04 O1 C01 108.70(14) . . ?
C04 O1 Li1 123.93(14) . . ?
C01 O1 Li1 127.29(14) . . ?
C05 O2 C08 108.65(14) . . ?
C05 O2 Li3 131.02(15) . . ?
C08 O2 Li3 118.60(14) . . ?
O1 Li1 N3 129.09(15) . . ?
O1 Li1 N1 125.82(15) . . ?
N3 Li1 N1 105.04(13) . . ?
O1 Li1 Ce1 173.87(14) . . ?
N3 Li1 Ce1 52.68(7) . . ?
N1 Li1 Ce1 52.55(7) . . ?
O2 Li3 N8 129.40(16) . . ?
O2 Li3 N6 123.90(16) . . ?
N8 Li3 N6 106.54(14) . . ?
O2 Li3 Ce2 173.09(15) . . ?
N8 Li3 Ce2 52.63(7) . . ?
N6 Li3 Ce2 54.03(7) . . ?
N2 Ce1 N4 107.89(5) . . ?
N2 Ce1 N1 120.99(5) . . ?
N4 Ce1 N1 111.60(5) . . ?
N2 Ce1 N3 108.25(5) . . ?
N4 Ce1 N3 123.50(5) . . ?
N1 Ce1 N3 84.01(4) . . ?
N2 Ce1 C1 93.02(5) . . ?
N4 Ce1 C1 119.43(5) . . ?
N1 Ce1 C1 28.95(4) . . ?
N3 Ce1 C1 100.32(5) . . ?
N2 Ce1 C19 100.13(6) . . ?
N4 Ce1 C19 28.09(6) . . ?
N1 Ce1 C19 95.12(5) . . ?
N3 Ce1 C19 147.37(6) . . ?
C1 Ce1 C19 93.80(5) . . ?
N2 Ce1 C7 27.84(5) . . ?
N4 Ce1 C7 96.70(5) . . ?
N1 Ce1 C7 146.31(5) . . ?
N3 Ce1 C7 95.63(5) . . ?
C1 Ce1 C7 120.19(5) . . ?
C19 Ce1 C7 102.43(5) . . ?
N2 Ce1 C16 120.75(5) . . ?
N4 Ce1 C16 94.91(5) . . ?
N1 Ce1 C16 97.66(4) . . ?
N3 Ce1 C16 28.72(4) . . ?
C1 Ce1 C16 122.01(5) . . ?
C19 Ce1 C16 120.64(6) . . ?
C7 Ce1 C16 97.72(5) . . ?
N2 Ce1 Li1 121.29(6) . . ?
N4 Ce1 Li1 130.83(6) . . ?
N1 Ce1 Li1 42.11(6) . . ?
N3 Ce1 Li1 42.03(6) . . ?
C1 Ce1 Li1 60.97(6) . . ?
C19 Ce1 Li1 130.62(6) . . ?
C7 Ce1 Li1 126.84(6) . . ?
C16 Ce1 Li1 61.24(6) . . ?
N5 Ce2 N7 107.10(5) . . ?
N5 Ce2 N8 108.29(5) . . ?
N7 Ce2 N8 122.45(5) . . ?
N5 Ce2 N6 125.30(5) . . ?
N7 Ce2 N6 109.31(5) . . ?
N8 Ce2 N6 84.41(4) . . ?
N5 Ce2 C50 28.71(4) . . ?
N7 Ce2 C50 94.86(5) . . ?
N8 Ce2 C50 95.16(4) . . ?
N6 Ce2 C50 151.66(4) . . ?
N5 Ce2 C62 100.18(5) . . ?
N7 Ce2 C62 27.97(5) . . ?
N8 Ce2 C62 146.33(5) . . ?
N6 Ce2 C62 93.71(5) . . ?
C50 Ce2 C62 101.68(5) . . ?
N5 Ce2 Li3 124.94(7) . . ?
N7 Ce2 Li3 127.91(7) . . ?
N8 Ce2 Li3 42.17(6) . . ?
N6 Ce2 Li3 42.33(6) . . ?
C50 Ce2 Li3 129.50(6) . . ?
C62 Ce2 Li3 128.77(7) . . ?
N5 Ce2 C68 120.13(5) . . ?
N7 Ce2 C68 94.62(5) . . ?
N8 Ce2 C68 27.91(4) . . ?
N6 Ce2 C68 96.04(4) . . ?
C50 Ce2 C68 96.53(4) . . ?
C62 Ce2 C68 120.14(5) . . ?
Li3 Ce2 C68 59.30(6) . . ?

_refine_diff_density_max         1.454
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-3


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1018505'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'cerium tetrakis(diisopropylamide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 Ce N4'
_chemical_formula_weight         540.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.1990 2.6643 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.369(13)
_cell_length_b                   9.706(7)
_cell_length_c                   17.704(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.44(2)
_cell_angle_gamma                90
_cell_volume                     2994(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    2106
_cell_measurement_theta_min      2.3942
_cell_measurement_theta_max      31.1884

_exptl_crystal_description       cubic
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   0.6055
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.348
_exptl_absorpt_coefficient_mu    1.534
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Apex II Duo'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15343
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         24.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             2555
_reflns_number_gt                2491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       cosmo
_computing_cell_refinement       saint
_computing_data_reduction        saint
_computing_structure_solution    shelxs
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ortep3
_computing_publication_material  ?

_refine_special_details          
;
The crystal shows twinning, but fixing this issue did not resolve the 
problem.
;
# start Validation Reply Form
_vrf_PLAT019_c                   
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.941 Report
RESPONSE: The quality of the crystals was not that good. The intensities 
for high theta values showed very low intensity and this causes this 
B-alert.

;
_vrf_PLAT972_c                   
;
PROBLEM: Check Calcd Residual Density  1.89A From     C5B      -2.91 eA-3  
RESPONSE: The high electron density can be explained by the complete disorder 
of the molecule and by the unresolved twinning problem. Attempts to take
the twinning in account did not improve the structrural quality.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+56.7282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2555
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.5000 0.34631(7) 0.2500 0.0322(2) Uani 1 2 d S T P A .
N1 N 0.5186(6) 0.2063(11) 0.3532(5) 0.0731(15) Uani 1 1 d . . . . .
N2 N 0.3974(6) 0.4810(12) 0.2228(8) 0.095(2) Uani 1 1 d . . . . .
C1A C 0.4481(9) 0.1428(18) 0.3516(9) 0.0731(15) Uani 0.771(7) 1 d . . P A 1
H1A H 0.4086 0.1894 0.3066 0.088 Uiso 0.771(7) 1 calc R U P A 1
C2A C 0.4397(9) -0.0092(16) 0.3298(8) 0.0731(15) Uani 0.771(7) 1 d . . P A 1
H2A1 H 0.4460 -0.0223 0.2774 0.110 Uiso 0.771(7) 1 calc R U P A 1
H2A2 H 0.3887 -0.0413 0.3284 0.110 Uiso 0.771(7) 1 calc R U P A 1
H2A3 H 0.4790 -0.0621 0.3697 0.110 Uiso 0.771(7) 1 calc R U P A 1
C3A C 0.4235(9) 0.1751(17) 0.4245(8) 0.0731(15) Uani 0.771(7) 1 d . . P A 1
H3A1 H 0.4505 0.1137 0.4683 0.110 Uiso 0.771(7) 1 calc R U P A 1
H3A2 H 0.3680 0.1612 0.4113 0.110 Uiso 0.771(7) 1 calc R U P A 1
H3A3 H 0.4362 0.2710 0.4405 0.110 Uiso 0.771(7) 1 calc R U P A 1
C4A C 0.5887(9) 0.1419(18) 0.4167(9) 0.0731(15) Uani 0.771(7) 1 d . . P A 1
H4A H 0.5737 0.0495 0.4320 0.088 Uiso 0.771(7) 1 calc R U P A 1
C5A C 0.6545(8) 0.1233(17) 0.3845(8) 0.0731(15) Uani 0.771(7) 1 d . . P A 1
H5A1 H 0.6399 0.0574 0.3403 0.110 Uiso 0.771(7) 1 calc R U P A 1
H5A2 H 0.6992 0.0882 0.4267 0.110 Uiso 0.771(7) 1 calc R U P A 1
H5A3 H 0.6672 0.2120 0.3655 0.110 Uiso 0.771(7) 1 calc R U P A 1
C6A C 0.6125(9) 0.2333(18) 0.4903(8) 0.0731(15) Uani 0.771(7) 1 d . . P A 1
H6A1 H 0.6548 0.1897 0.5317 0.110 Uiso 0.771(7) 1 calc R U P A 1
H6A2 H 0.5687 0.2460 0.5100 0.110 Uiso 0.771(7) 1 calc R U P A 1
H6A3 H 0.6292 0.3231 0.4766 0.110 Uiso 0.771(7) 1 calc R U P A 1
C10A C 0.3524(13) 0.525(2) 0.2743(15) 0.095(2) Uani 0.692(10) 1 d . . P A 1
H10A H 0.3242 0.6081 0.2466 0.114 Uiso 0.692(10) 1 calc R U P A 1
C11A C 0.3921(11) 0.574(2) 0.3521(13) 0.095(2) Uani 0.692(10) 1 d . . P A 1
H11A H 0.3550 0.6065 0.3774 0.143 Uiso 0.692(10) 1 calc R U P A 1
H11B H 0.4262 0.6495 0.3488 0.143 Uiso 0.692(10) 1 calc R U P A 1
H11C H 0.4226 0.4986 0.3839 0.143 Uiso 0.692(10) 1 calc R U P A 1
C12A C 0.2870(11) 0.423(2) 0.2754(14) 0.095(2) Uani 0.692(10) 1 d . . P A 1
H12A H 0.3074 0.3290 0.2838 0.143 Uiso 0.692(10) 1 calc R U P A 1
H12B H 0.2456 0.4281 0.2245 0.143 Uiso 0.692(10) 1 calc R U P A 1
H12C H 0.2670 0.4481 0.3188 0.143 Uiso 0.692(10) 1 calc R U P A 1
C7A C 0.3862(15) 0.546(3) 0.1493(18) 0.095(2) Uani 0.692(10) 1 d . . P A 1
H7A H 0.4212 0.5030 0.1227 0.114 Uiso 0.692(10) 1 calc R U P A 1
C8A C 0.4036(11) 0.698(2) 0.1603(13) 0.095(2) Uani 0.692(10) 1 d . . P A 1
H8A1 H 0.3849 0.7337 0.2025 0.143 Uiso 0.692(10) 1 calc R U P A 1
H8A2 H 0.3781 0.7465 0.1104 0.143 Uiso 0.692(10) 1 calc R U P A 1
H8A3 H 0.4592 0.7122 0.1751 0.143 Uiso 0.692(10) 1 calc R U P A 1
C9A C 0.3016(11) 0.526(2) 0.0952(14) 0.095(2) Uani 0.692(10) 1 d . . P A 1
H9A1 H 0.2837 0.4342 0.1038 0.143 Uiso 0.692(10) 1 calc R U P A 1
H9A2 H 0.2987 0.5364 0.0393 0.143 Uiso 0.692(10) 1 calc R U P A 1
H9A3 H 0.2691 0.5960 0.1086 0.143 Uiso 0.692(10) 1 calc R U P A 1
C8B C 0.439(2) 0.599(5) 0.111(3) 0.095(2) Uani 0.308(10) 1 d . . P A 2
H8B1 H 0.4105 0.6102 0.0541 0.143 Uiso 0.308(10) 1 calc R U P A 2
H8B2 H 0.4732 0.5196 0.1182 0.143 Uiso 0.308(10) 1 calc R U P A 2
H8B3 H 0.4687 0.6822 0.1309 0.143 Uiso 0.308(10) 1 calc R U P A 2
C3B C 0.455(3) 0.298(6) 0.456(3) 0.0731(15) Uani 0.229(7) 1 d . . P A 2
H3B1 H 0.4131 0.3552 0.4235 0.110 Uiso 0.229(7) 1 calc R U P A 2
H3B2 H 0.5013 0.3544 0.4775 0.110 Uiso 0.229(7) 1 calc R U P A 2
H3B3 H 0.4411 0.2554 0.4992 0.110 Uiso 0.229(7) 1 calc R U P A 2
C1B C 0.471(3) 0.192(6) 0.407(3) 0.0731(15) Uani 0.229(7) 1 d . . P A 2
H1B H 0.5042 0.1296 0.4484 0.088 Uiso 0.229(7) 1 calc R U P A 2
C2B C 0.394(3) 0.101(6) 0.377(3) 0.0731(15) Uani 0.229(7) 1 d . . P A 2
H2B1 H 0.3489 0.1618 0.3656 0.110 Uiso 0.229(7) 1 calc R U P A 2
H2B2 H 0.3929 0.0348 0.4181 0.110 Uiso 0.229(7) 1 calc R U P A 2
H2B3 H 0.3924 0.0516 0.3281 0.110 Uiso 0.229(7) 1 calc R U P A 2
C4B C 0.579(3) 0.154(6) 0.368(3) 0.0731(15) Uani 0.229(7) 1 d . . P A 2
H4B H 0.5993 0.1948 0.3269 0.088 Uiso 0.229(7) 1 calc R U P A 2
C5B C 0.579(3) -0.004(5) 0.350(3) 0.0731(15) Uani 0.229(7) 1 d . . P A 2
H5B1 H 0.6307 -0.0414 0.3738 0.110 Uiso 0.229(7) 1 calc R U P A 2
H5B2 H 0.5628 -0.0187 0.2919 0.110 Uiso 0.229(7) 1 calc R U P A 2
H5B3 H 0.5432 -0.0519 0.3718 0.110 Uiso 0.229(7) 1 calc R U P A 2
C6B C 0.644(3) 0.186(6) 0.447(3) 0.0731(15) Uani 0.229(7) 1 d . . P A 2
H6B1 H 0.6372 0.1287 0.4899 0.110 Uiso 0.229(7) 1 calc R U P A 2
H6B2 H 0.6418 0.2835 0.4606 0.110 Uiso 0.229(7) 1 calc R U P A 2
H6B3 H 0.6938 0.1660 0.4403 0.110 Uiso 0.229(7) 1 calc R U P A 2
C10B C 0.330(3) 0.479(5) 0.241(3) 0.095(2) Uani 0.308(10) 1 d . . P A 2
H10B H 0.3048 0.5559 0.2037 0.114 Uiso 0.308(10) 1 calc R U P A 2
C12B C 0.269(2) 0.373(5) 0.206(3) 0.095(2) Uani 0.308(10) 1 d . . P A 2
H12D H 0.2245 0.4175 0.1673 0.143 Uiso 0.308(10) 1 calc R U P A 2
H12E H 0.2530 0.3313 0.2484 0.143 Uiso 0.308(10) 1 calc R U P A 2
H12F H 0.2891 0.3018 0.1788 0.143 Uiso 0.308(10) 1 calc R U P A 2
C11B C 0.323(3) 0.539(5) 0.309(3) 0.095(2) Uani 0.308(10) 1 d . . P A 2
H11D H 0.3228 0.6399 0.3035 0.143 Uiso 0.308(10) 1 calc R U P A 2
H11E H 0.3670 0.5118 0.3547 0.143 Uiso 0.308(10) 1 calc R U P A 2
H11F H 0.2755 0.5089 0.3170 0.143 Uiso 0.308(10) 1 calc R U P A 2
C9B C 0.318(3) 0.614(5) 0.084(3) 0.095(2) Uani 0.308(10) 1 d . . P A 2
H9B1 H 0.3294 0.7083 0.0707 0.143 Uiso 0.308(10) 1 calc R U P A 2
H9B2 H 0.2659 0.6115 0.0881 0.143 Uiso 0.308(10) 1 calc R U P A 2
H9B3 H 0.3213 0.5510 0.0421 0.143 Uiso 0.308(10) 1 calc R U P A 2
C7B C 0.375(3) 0.572(7) 0.162(4) 0.095(2) Uani 0.308(10) 1 d . . P A 2
H7B H 0.3804 0.6608 0.1925 0.114 Uiso 0.308(10) 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 N1 2.216(9) 2_655 ?
Ce1 N1 2.216(9) . ?
Ce1 N2 2.218(11) 2_655 ?
Ce1 N2 2.218(11) . ?
Ce1 C4B 2.83(5) 2_655 ?
Ce1 C4B 2.83(5) . ?
Ce1 C7A 2.99(3) 2_655 ?
Ce1 C7A 2.99(3) . ?
Ce1 C1A 3.022(14) . ?
Ce1 C1A 3.022(14) 2_655 ?
N1 C4B 1.17(5) . ?
N1 C1A 1.426(17) . ?
N1 C1B 1.49(5) . ?
N1 C4A 1.549(17) . ?
N2 C7B 1.35(7) . ?
N2 C10B 1.37(5) . ?
N2 C7A 1.40(3) . ?
N2 C10A 1.47(3) . ?
C1A C2A 1.52(2) . ?
C1A C3A 1.53(2) . ?
C1A H1A 1.0000 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A C5A 1.50(2) . ?
C4A C6A 1.52(2) . ?
C4A H4A 1.0000 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C10A C11A 1.42(3) . ?
C10A C12A 1.56(3) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C7A C8A 1.51(3) . ?
C7A C9A 1.56(3) . ?
C7A H7A 1.0000 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C8B C7B 1.72(8) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C3B C1B 1.43(7) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C1B C2B 1.61(7) . ?
C1B H1B 1.0000 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C4B C6B 1.56(7) . ?
C4B C5B 1.57(8) . ?
C4B H4B 1.0000 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C10B C11B 1.38(7) . ?
C10B C12B 1.51(6) . ?
C10B C7B 2.03(9) . ?
C10B H10B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C9B C7B 1.50(8) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C7B H7B 1.0000 . ?

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
N1 Ce1 N1 104.3(5) 2_655 . ?
N1 Ce1 N2 116.1(4) 2_655 2_655 ?
N1 Ce1 N2 106.5(4) . 2_655 ?
N1 Ce1 N2 106.5(4) 2_655 . ?
N1 Ce1 N2 116.1(4) . . ?
N2 Ce1 N2 107.8(6) 2_655 . ?
N1 Ce1 C4B 22.9(11) 2_655 2_655 ?
N1 Ce1 C4B 96.5(12) . 2_655 ?
N2 Ce1 C4B 138.5(12) 2_655 2_655 ?
N2 Ce1 C4B 91.6(11) . 2_655 ?
N1 Ce1 C4B 96.5(12) 2_655 . ?
N1 Ce1 C4B 22.8(11) . . ?
N2 Ce1 C4B 91.6(11) 2_655 . ?
N2 Ce1 C4B 138.5(12) . . ?
C4B Ce1 C4B 98(2) 2_655 . ?
N1 Ce1 C7A 141.7(6) 2_655 2_655 ?
N1 Ce1 C7A 90.5(6) . 2_655 ?
N2 Ce1 C7A 26.2(6) 2_655 2_655 ?
N2 Ce1 C7A 97.7(6) . 2_655 ?
N1 Ce1 C7A 90.5(6) 2_655 . ?
N1 Ce1 C7A 141.7(6) . . ?
N2 Ce1 C7A 97.7(6) 2_655 . ?
N2 Ce1 C7A 26.2(6) . . ?
C7A Ce1 C7A 99.3(11) 2_655 . ?
N1 Ce1 C1A 95.5(4) 2_655 . ?
N1 Ce1 C1A 26.3(4) . . ?
N2 Ce1 C1A 131.5(4) 2_655 . ?
N2 Ce1 C1A 96.2(5) . . ?
C7A Ce1 C1A 111.2(6) 2_655 . ?
C7A Ce1 C1A 119.0(6) . . ?
N1 Ce1 C1A 26.3(4) 2_655 2_655 ?
N1 Ce1 C1A 95.5(4) . 2_655 ?
N2 Ce1 C1A 96.2(5) 2_655 2_655 ?
N2 Ce1 C1A 131.5(4) . 2_655 ?
C7A Ce1 C1A 119.0(6) 2_655 2_655 ?
C7A Ce1 C1A 111.2(6) . 2_655 ?
C1A Ce1 C1A 98.4(7) . 2_655 ?
C4B N1 C1B 122(3) . . ?
C1A N1 C4A 112.5(10) . . ?
C4B N1 Ce1 110(3) . . ?
C1A N1 Ce1 110.3(8) . . ?
C1B N1 Ce1 128(2) . . ?
C4A N1 Ce1 136.2(8) . . ?
C7B N2 C10B 97(3) . . ?
C7A N2 C10A 119.9(16) . . ?
C7B N2 Ce1 126(2) . . ?
C10B N2 Ce1 135(2) . . ?
C7A N2 Ce1 109.3(11) . . ?
C10A N2 Ce1 129.8(12) . . ?
N1 C1A C2A 116.2(14) . . ?
N1 C1A C3A 113.8(13) . . ?
C2A C1A C3A 112.3(12) . . ?
N1 C1A Ce1 43.5(6) . . ?
C2A C1A Ce1 120.6(10) . . ?
C3A C1A Ce1 127.0(11) . . ?
N1 C1A H1A 104.3 . . ?
C2A C1A H1A 104.3 . . ?
C3A C1A H1A 104.3 . . ?
Ce1 C1A H1A 61.1 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C5A C4A C6A 110.4(13) . . ?
C5A C4A N1 111.0(12) . . ?
C6A C4A N1 109.4(13) . . ?
C5A C4A H4A 108.7 . . ?
C6A C4A H4A 108.7 . . ?
N1 C4A H4A 108.7 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C11A C10A N2 118.7(19) . . ?
C11A C10A C12A 111(2) . . ?
N2 C10A C12A 114.1(18) . . ?
C11A C10A H10A 103.6 . . ?
N2 C10A H10A 103.6 . . ?
C12A C10A H10A 103.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2 C7A C8A 111(2) . . ?
N2 C7A C9A 110(2) . . ?
C8A C7A C9A 109.1(19) . . ?
N2 C7A Ce1 44.4(9) . . ?
C8A C7A Ce1 118.5(16) . . ?
C9A C7A Ce1 131.4(17) . . ?
N2 C7A H7A 109.0 . . ?
C8A C7A H7A 109.0 . . ?
C9A C7A H7A 109.0 . . ?
Ce1 C7A H7A 65.2 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C1B C3B H3B1 109.5 . . ?
C1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C3B C1B N1 126(4) . . ?
C3B C1B C2B 106(4) . . ?
N1 C1B C2B 118(4) . . ?
C3B C1B H1B 100.4 . . ?
N1 C1B H1B 100.4 . . ?
C2B C1B H1B 100.4 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1 C4B C6B 121(5) . . ?
N1 C4B C5B 116(4) . . ?
C6B C4B C5B 109(4) . . ?
N1 C4B Ce1 47(2) . . ?
C6B C4B Ce1 127(4) . . ?
C5B C4B Ce1 122(3) . . ?
N1 C4B H4B 102.3 . . ?
C6B C4B H4B 102.3 . . ?
C5B C4B H4B 102.3 . . ?
Ce1 C4B H4B 54.9 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N2 C10B C11B 122(5) . . ?
N2 C10B C12B 122(4) . . ?
C11B C10B C12B 113(5) . . ?
N2 C10B C7B 41(2) . . ?
C11B C10B C7B 125(4) . . ?
C12B C10B C7B 116(4) . . ?
N2 C10B H10B 96.2 . . ?
C11B C10B H10B 96.2 . . ?
C12B C10B H10B 96.2 . . ?
C7B C10B H10B 55.2 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
N2 C7B C9B 149(6) . . ?
N2 C7B C8B 115(4) . . ?
C9B C7B C8B 82(4) . . ?
N2 C7B C10B 42(2) . . ?
C9B C7B C10B 116(4) . . ?
C8B C7B C10B 157(4) . . ?
N2 C7B H7B 100.6 . . ?
C9B C7B H7B 100.6 . . ?
C8B C7B H7B 100.6 . . ?
C10B C7B H7B 90.6 . . ?

_refine_diff_density_max         1.778
_refine_diff_density_min         -2.581
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-3


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1018506'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_da108b_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H96 Ce2 N24'
_chemical_formula_weight         1193.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.1990 2.6643 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   22.6938(4)
_cell_length_b                   11.3429(2)
_cell_length_c                   23.4180(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.8020(10)
_cell_angle_gamma                90
_cell_volume                     5739.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1097
_cell_measurement_theta_min      2.0066
_cell_measurement_theta_max      33.1034

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.616
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Apex II Duo'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86052
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999S
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17540
_reflns_number_gt                13496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       cosmo
_computing_cell_refinement       saint
_computing_data_reduction        saint
_computing_structure_solution    shelxs
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ortep3
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+1.5911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17540
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000S

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 0.76584(2) 0.81667(2) 0.08202(2) 0.00978(3) Uani 1 1 d . . . . .
Ce2 Ce 0.74306(2) 0.75536(2) -0.08430(2) 0.00928(3) Uani 1 1 d . . . . .
N11 N 0.83156(9) 0.93925(18) 0.14211(9) 0.0177(4) Uani 1 1 d . . . . .
N12 N 0.90954(9) 0.96545(17) 0.23572(9) 0.0157(4) Uani 1 1 d . . . . .
N13 N 0.85944(9) 1.12952(18) 0.18185(9) 0.0207(5) Uani 1 1 d . . . . .
N31 N 0.67901(9) 0.89816(19) 0.08843(9) 0.0208(5) Uani 1 1 d . . . . .
N32 N 0.58249(9) 0.89736(19) 0.10785(9) 0.0200(5) Uani 1 1 d . . . . .
N33 N 0.60918(10) 1.06006(19) 0.06081(9) 0.0218(5) Uani 1 1 d . . . . .
N41 N 0.70838(8) 0.69915(16) -0.00254(8) 0.0123(4) Uani 1 1 d . . . . .
N42 N 0.59985(9) 0.67216(18) -0.03324(9) 0.0183(4) Uani 1 1 d . . . . .
N43 N 0.66378(10) 0.52109(18) 0.01729(9) 0.0194(4) Uani 1 1 d . . . . .
N51 N 0.79883(8) 0.87583(16) 0.00073(8) 0.0116(4) Uani 1 1 d . . . . .
N52 N 0.90585(9) 0.91955(17) 0.02825(9) 0.0152(4) Uani 1 1 d . . . . .
N53 N 0.83497(9) 1.05958(18) -0.02320(9) 0.0169(4) Uani 1 1 d . . . . .
N61 N 0.83128(9) 0.67887(18) -0.09014(9) 0.0171(4) Uani 1 1 d . . . . .
N62 N 0.89761(9) 0.51234(18) -0.06010(9) 0.0165(4) Uani 1 1 d . . . . .
N63 N 0.93098(9) 0.67524(17) -0.10248(9) 0.0148(4) Uani 1 1 d . . . . .
N71 N 0.70552(9) 0.91110(17) -0.14007(9) 0.0177(4) Uani 1 1 d . . . . .
N72 N 0.63558(9) 1.05797(18) -0.19290(8) 0.0158(4) Uani 1 1 d . . . . .
N73 N 0.71748(10) 1.00042(18) -0.22714(9) 0.0194(4) Uani 1 1 d . . . . .
N81 N 0.67754(9) 0.63341(18) -0.14359(9) 0.0165(4) Uani 1 1 d . . . . .
N82 N 0.59185(9) 0.62315(19) -0.23174(9) 0.0192(4) Uani 1 1 d . . . . .
N83 N 0.62898(9) 0.45090(19) -0.17785(10) 0.0212(5) Uani 1 1 d . . . . .
C24 C 0.75408(13) 0.6663(3) 0.22859(15) 0.0350(7) Uani 1 1 d . . . . .
H24A H 0.7684 0.7469 0.2257 0.052 Uiso 1 1 calc R U . . .
H24B H 0.7417 0.6586 0.2650 0.052 Uiso 1 1 calc R U . . .
H24C H 0.7186 0.6490 0.1934 0.052 Uiso 1 1 calc R U . . .
N23 N 0.80378(9) 0.58399(18) 0.23111(9) 0.0183(4) Uani 1 1 d . . . . .
C23 C 0.92776(11) 0.5206(2) 0.25084(11) 0.0197(5) Uani 1 1 d . . . . .
H23A H 0.9536 0.4503 0.2541 0.030 Uiso 1 1 calc R U . . .
H23B H 0.9065 0.5177 0.2815 0.030 Uiso 1 1 calc R U . . .
H23C H 0.9538 0.5912 0.2568 0.030 Uiso 1 1 calc R U . . .
N22 N 0.88192(9) 0.52453(18) 0.19126(8) 0.0166(4) Uani 1 1 d . . . . .
C22 C 0.91059(13) 0.5300(3) 0.14382(12) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.8785 0.5262 0.1048 0.043 Uiso 1 1 calc R U . . .
H22B H 0.9391 0.4634 0.1477 0.043 Uiso 1 1 calc R U . . .
H22C H 0.9336 0.6041 0.1469 0.043 Uiso 1 1 calc R U . . .
N21 N 0.80678(9) 0.66235(18) 0.13796(9) 0.0196(5) Uani 1 1 d . . . . .
C21 C 0.82884(11) 0.5960(2) 0.18315(10) 0.0152(5) Uani 1 1 d . . . . .
C25 C 0.78724(13) 0.4637(2) 0.24399(12) 0.0273(6) Uani 1 1 d . . . . .
H25A H 0.7482 0.4407 0.2143 0.041 Uiso 1 1 calc R U . . .
H25B H 0.7825 0.4613 0.2842 0.041 Uiso 1 1 calc R U . . .
H25C H 0.8200 0.4090 0.2421 0.041 Uiso 1 1 calc R U . . .
C11 C 0.86415(10) 1.0060(2) 0.18319(10) 0.0142(5) Uani 1 1 d . . . . .
C12 C 0.92181(12) 0.8394(2) 0.23761(12) 0.0228(6) Uani 1 1 d . . . . .
H12A H 0.9244 0.8134 0.1985 0.034 Uiso 1 1 calc R U . . .
H12B H 0.8883 0.7971 0.2470 0.034 Uiso 1 1 calc R U . . .
H12C H 0.9611 0.8229 0.2686 0.034 Uiso 1 1 calc R U . . .
C13 C 0.90367(12) 1.0061(2) 0.29304(11) 0.0217(6) Uani 1 1 d . . . . .
H13A H 0.8886 1.0876 0.2889 0.033 Uiso 1 1 calc R U . . .
H13B H 0.9442 1.0025 0.3238 0.033 Uiso 1 1 calc R U . . .
H13C H 0.8743 0.9556 0.3048 0.033 Uiso 1 1 calc R U . . .
C14 C 0.81165(13) 1.1780(3) 0.13082(12) 0.0328(7) Uani 1 1 d . . . . .
H14A H 0.8240 1.1685 0.0945 0.049 Uiso 1 1 calc R U . . .
H14B H 0.8061 1.2619 0.1377 0.049 Uiso 1 1 calc R U . . .
H14C H 0.7726 1.1362 0.1259 0.049 Uiso 1 1 calc R U . . .
C15 C 0.91574(13) 1.2004(2) 0.19856(12) 0.0263(6) Uani 1 1 d . . . . .
H15A H 0.9343 1.1992 0.1659 0.039 Uiso 1 1 calc R U . . .
H15B H 0.9451 1.1678 0.2350 0.039 Uiso 1 1 calc R U . . .
H15C H 0.9056 1.2818 0.2061 0.039 Uiso 1 1 calc R U . . .
C31 C 0.62803(11) 0.9472(2) 0.08611(10) 0.0174(5) Uani 1 1 d . . . . .
C32 C 0.59801(13) 0.7830(2) 0.13683(12) 0.0253(6) Uani 1 1 d . . . . .
H32A H 0.5970 0.7229 0.1065 0.038 Uiso 1 1 calc R U . . .
H32B H 0.5679 0.7629 0.1576 0.038 Uiso 1 1 calc R U . . .
H32C H 0.6395 0.7863 0.1659 0.038 Uiso 1 1 calc R U . . .
C33 C 0.51783(12) 0.9023(3) 0.07058(13) 0.0348(7) Uani 1 1 d . . . . .
H33A H 0.5089 0.9804 0.0521 0.052 Uiso 1 1 calc R U . . .
H33B H 0.4909 0.8876 0.0955 0.052 Uiso 1 1 calc R U . . .
H33C H 0.5104 0.8421 0.0391 0.052 Uiso 1 1 calc R U . . .
C34 C 0.59367(15) 1.1475(3) 0.10005(13) 0.0345(7) Uani 1 1 d . . . . .
H34A H 0.5708 1.2128 0.0758 0.052 Uiso 1 1 calc R U . . .
H34B H 0.6318 1.1776 0.1287 0.052 Uiso 1 1 calc R U . . .
H34C H 0.5680 1.1106 0.1219 0.052 Uiso 1 1 calc R U . . .
C35 C 0.64624(12) 1.1106(3) 0.02649(12) 0.0280(6) Uani 1 1 d . . . . .
H35A H 0.6547 1.0504 0.0000 0.042 Uiso 1 1 calc R U . . .
H35B H 0.6854 1.1394 0.0539 0.042 Uiso 1 1 calc R U . . .
H35C H 0.6237 1.1764 0.0023 0.042 Uiso 1 1 calc R U . . .
C41 C 0.66069(11) 0.6349(2) -0.00599(10) 0.0145(5) Uani 1 1 d . . . . .
C42 C 0.59147(11) 0.7935(2) -0.05419(12) 0.0209(5) Uani 1 1 d . . . . .
H42A H 0.6019 0.8002 -0.0917 0.031 Uiso 1 1 calc R U . . .
H42B H 0.6186 0.8452 -0.0239 0.031 Uiso 1 1 calc R U . . .
H42C H 0.5483 0.8169 -0.0611 0.031 Uiso 1 1 calc R U . . .
C43 C 0.55429(12) 0.5926(3) -0.07264(13) 0.0304(7) Uani 1 1 d . . . . .
H43A H 0.5495 0.6118 -0.1146 0.046 Uiso 1 1 calc R U . . .
H43B H 0.5144 0.6018 -0.0651 0.046 Uiso 1 1 calc R U . . .
H43C H 0.5685 0.5109 -0.0646 0.046 Uiso 1 1 calc R U . . .
C44 C 0.72387(12) 0.4632(2) 0.03629(12) 0.0248(6) Uani 1 1 d . . . . .
H44A H 0.7181 0.3775 0.0342 0.037 Uiso 1 1 calc R U . . .
H44B H 0.7461 0.4861 0.0776 0.037 Uiso 1 1 calc R U . . .
H44C H 0.7479 0.4870 0.0098 0.037 Uiso 1 1 calc R U . . .
C45A C 0.6182(5) 0.4805(6) 0.0446(6) 0.0278(16) Uani 0.73(3) 1 d . . P A 1
H45A H 0.5852 0.5393 0.0382 0.042 Uiso 0.73(3) 1 calc R U P A 1
H45B H 0.6380 0.4691 0.0877 0.042 Uiso 0.73(3) 1 calc R U P A 1
H45C H 0.6006 0.4056 0.0263 0.042 Uiso 0.73(3) 1 calc R U P A 1
C45B C 0.6326(12) 0.488(2) 0.0635(10) 0.0278(16) Uani 0.27(3) 1 d . . P A 2
H45D H 0.6597 0.5085 0.1036 0.042 Uiso 0.27(3) 1 calc R U P A 2
H45E H 0.6241 0.4034 0.0614 0.042 Uiso 0.27(3) 1 calc R U P A 2
H45F H 0.5935 0.5317 0.0554 0.042 Uiso 0.27(3) 1 calc R U P A 2
C51 C 0.84343(10) 0.9475(2) 0.00180(10) 0.0126(4) Uani 1 1 d . . . . .
C52 C 0.91962(11) 0.8008(2) 0.05170(11) 0.0196(5) Uani 1 1 d . . . . .
H52A H 0.8953 0.7441 0.0223 0.029 Uiso 1 1 calc R U . . .
H52B H 0.9090 0.7935 0.0891 0.029 Uiso 1 1 calc R U . . .
H52C H 0.9638 0.7847 0.0596 0.029 Uiso 1 1 calc R U . . .
C53 C 0.94684(11) 1.0079(2) 0.06573(13) 0.0264(6) Uani 1 1 d . . . . .
H53A H 0.9880 1.0018 0.0606 0.040 Uiso 1 1 calc R U . . .
H53B H 0.9500 0.9942 0.1079 0.040 Uiso 1 1 calc R U . . .
H53C H 0.9300 1.0868 0.0538 0.040 Uiso 1 1 calc R U . . .
C54 C 0.77405(11) 1.1132(2) -0.03848(11) 0.0209(5) Uani 1 1 d . . . . .
H54A H 0.7509 1.0941 -0.0801 0.031 Uiso 1 1 calc R U . . .
H54B H 0.7784 1.1989 -0.0339 0.031 Uiso 1 1 calc R U . . .
H54C H 0.7518 1.0828 -0.0117 0.031 Uiso 1 1 calc R U . . .
C55 C 0.87342(13) 1.1033(2) -0.05790(13) 0.0275(6) Uani 1 1 d . . . . .
H55A H 0.8501 1.1008 -0.1007 0.041 Uiso 1 1 calc R U . . .
H55B H 0.9104 1.0538 -0.0504 0.041 Uiso 1 1 calc R U . . .
H55C H 0.8858 1.1847 -0.0461 0.041 Uiso 1 1 calc R U . . .
C61 C 0.88218(10) 0.6268(2) -0.08488(9) 0.0134(5) Uani 1 1 d . . . . .
C62 C 0.85334(12) 0.4629(3) -0.03321(12) 0.0253(6) Uani 1 1 d . . . . .
H62A H 0.8156 0.4405 -0.0649 0.038 Uiso 1 1 calc R U . . .
H62B H 0.8433 0.5218 -0.0070 0.038 Uiso 1 1 calc R U . . .
H62C H 0.8713 0.3931 -0.0096 0.038 Uiso 1 1 calc R U . . .
C63 C 0.91641(13) 0.4263(2) -0.09782(12) 0.0235(6) Uani 1 1 d . . . . .
H63A H 0.8798 0.3983 -0.1293 0.035 Uiso 1 1 calc R U . . .
H63B H 0.9369 0.3594 -0.0732 0.035 Uiso 1 1 calc R U . . .
H63C H 0.9451 0.4635 -0.1162 0.035 Uiso 1 1 calc R U . . .
C64 C 0.91803(12) 0.7897(2) -0.13156(12) 0.0204(5) Uani 1 1 d . . . . .
H64A H 0.9514 0.8107 -0.1482 0.031 Uiso 1 1 calc R U . . .
H64B H 0.9153 0.8493 -0.1021 0.031 Uiso 1 1 calc R U . . .
H64C H 0.8787 0.7864 -0.1640 0.031 Uiso 1 1 calc R U . . .
C65 C 0.99391(10) 0.6668(2) -0.06154(11) 0.0198(5) Uani 1 1 d . . . . .
H65A H 1.0235 0.6771 -0.0840 0.030 Uiso 1 1 calc R U . . .
H65B H 1.0000 0.5893 -0.0422 0.030 Uiso 1 1 calc R U . . .
H65C H 1.0005 0.7285 -0.0309 0.030 Uiso 1 1 calc R U . . .
C71 C 0.68768(10) 0.9838(2) -0.18312(10) 0.0136(5) Uani 1 1 d . . . . .
C72 C 0.59272(11) 1.0677(2) -0.25386(11) 0.0217(6) Uani 1 1 d . . . . .
H72A H 0.6162 1.0686 -0.2827 0.033 Uiso 1 1 calc R U . . .
H72B H 0.5689 1.1408 -0.2575 0.033 Uiso 1 1 calc R U . . .
H72C H 0.5644 1.0001 -0.2621 0.033 Uiso 1 1 calc R U . . .
C73 C 0.60349(12) 1.0524(2) -0.14824(11) 0.0233(6) Uani 1 1 d . . . . .
H73A H 0.5782 1.1234 -0.1509 0.035 Uiso 1 1 calc R U . . .
H73B H 0.6338 1.0475 -0.1082 0.035 Uiso 1 1 calc R U . . .
H73C H 0.5768 0.9826 -0.1554 0.035 Uiso 1 1 calc R U . . .
C74 C 0.76878(13) 0.9206(2) -0.22240(14) 0.0326(7) Uani 1 1 d . . . . .
H74A H 0.7548 0.8391 -0.2217 0.049 Uiso 1 1 calc R U . . .
H74B H 0.8022 0.9373 -0.1854 0.049 Uiso 1 1 calc R U . . .
H74C H 0.7840 0.9317 -0.2570 0.049 Uiso 1 1 calc R U . . .
C75 C 0.73191(12) 1.1209(2) -0.24108(12) 0.0232(6) Uani 1 1 d . . . . .
H75A H 0.7332 1.1243 -0.2825 0.035 Uiso 1 1 calc R U . . .
H75B H 0.7722 1.1442 -0.2137 0.035 Uiso 1 1 calc R U . . .
H75C H 0.7000 1.1748 -0.2364 0.035 Uiso 1 1 calc R U . . .
C81 C 0.63586(11) 0.5739(2) -0.18151(11) 0.0155(5) Uani 1 1 d . . . . .
C82 C 0.59285(12) 0.7507(2) -0.23721(12) 0.0223(5) Uani 1 1 d . . . . .
H82A H 0.6277 0.7740 -0.2512 0.033 Uiso 1 1 calc R U . . .
H82B H 0.5975 0.7868 -0.1981 0.033 Uiso 1 1 calc R U . . .
H82C H 0.5540 0.7774 -0.2661 0.033 Uiso 1 1 calc R U . . .
C83 C 0.57570(13) 0.5638(3) -0.28966(12) 0.0307(7) Uani 1 1 d . . . . .
H83A H 0.5308 0.5668 -0.3085 0.046 Uiso 1 1 calc R U . . .
H83B H 0.5892 0.4814 -0.2839 0.046 Uiso 1 1 calc R U . . .
H83C H 0.5963 0.6032 -0.3156 0.046 Uiso 1 1 calc R U . . .
C84 C 0.56806(12) 0.3976(2) -0.19085(13) 0.0285(6) Uani 1 1 d . . . . .
H84A H 0.5365 0.4545 -0.2122 0.043 Uiso 1 1 calc R U . . .
H84B H 0.5608 0.3748 -0.1532 0.043 Uiso 1 1 calc R U . . .
H84C H 0.5659 0.3276 -0.2159 0.043 Uiso 1 1 calc R U . . .
C85 C 0.67683(13) 0.3896(2) -0.13201(12) 0.0288(6) Uani 1 1 d . . . . .
H85A H 0.6765 0.3059 -0.1424 0.043 Uiso 1 1 calc R U . . .
H85B H 0.6691 0.3978 -0.0933 0.043 Uiso 1 1 calc R U . . .
H85C H 0.7173 0.4236 -0.1293 0.043 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 N11 2.2033(19) . ?
Ce1 N21 2.213(2) . ?
Ce1 N31 2.223(2) . ?
Ce1 N51 2.3465(18) . ?
Ce1 N41 2.4124(18) . ?
Ce1 Ce2 3.83273(18) . ?
Ce2 N81 2.1887(19) . ?
Ce2 N71 2.2072(19) . ?
Ce2 N61 2.2242(19) . ?
Ce2 N41 2.3692(19) . ?
Ce2 N51 2.4274(18) . ?
N11 C11 1.269(3) . ?
N12 C11 1.418(3) . ?
N12 C12 1.454(3) . ?
N12 C13 1.463(3) . ?
N13 C11 1.405(3) . ?
N13 C14 1.454(3) . ?
N13 C15 1.458(3) . ?
N31 C31 1.270(3) . ?
N32 C31 1.403(3) . ?
N32 C32 1.456(3) . ?
N32 C33 1.461(3) . ?
N33 C31 1.421(3) . ?
N33 C35 1.448(3) . ?
N33 C34 1.466(3) . ?
N41 C41 1.286(3) . ?
N42 C41 1.398(3) . ?
N42 C42 1.454(3) . ?
N42 C43 1.467(3) . ?
N43 C41 1.395(3) . ?
N43 C45A 1.446(7) . ?
N43 C44 1.455(3) . ?
N43 C45B 1.51(2) . ?
N51 C51 1.293(3) . ?
N52 C51 1.398(3) . ?
N52 C52 1.452(3) . ?
N52 C53 1.463(3) . ?
N53 C51 1.388(3) . ?
N53 C55 1.449(3) . ?
N53 C54 1.452(3) . ?
N61 C61 1.269(3) . ?
N62 C61 1.421(3) . ?
N62 C62 1.451(3) . ?
N62 C63 1.465(3) . ?
N63 C61 1.406(3) . ?
N63 C64 1.454(3) . ?
N63 C65 1.460(3) . ?
N71 C71 1.269(3) . ?
N72 C71 1.411(3) . ?
N72 C73 1.447(3) . ?
N72 C72 1.465(3) . ?
N73 C71 1.408(3) . ?
N73 C74 1.452(3) . ?
N73 C75 1.465(3) . ?
N81 C81 1.275(3) . ?
N82 C81 1.405(3) . ?
N82 C82 1.453(3) . ?
N82 C83 1.457(3) . ?
N83 C81 1.409(3) . ?
N83 C85 1.450(3) . ?
N83 C84 1.453(3) . ?
C24 N23 1.451(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N23 C21 1.412(3) . ?
N23 C25 1.471(3) . ?
C23 N22 1.464(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N22 C21 1.416(3) . ?
N22 C22 1.450(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N21 C21 1.270(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
N11 Ce1 N21 92.37(7) . . ?
N11 Ce1 N31 97.78(8) . . ?
N21 Ce1 N31 120.61(8) . . ?
N11 Ce1 N51 90.93(7) . . ?
N21 Ce1 N51 121.74(7) . . ?
N31 Ce1 N51 116.44(7) . . ?
N11 Ce1 N41 164.46(7) . . ?
N21 Ce1 N41 94.16(7) . . ?
N31 Ce1 N41 90.99(7) . . ?
N51 Ce1 N41 73.65(6) . . ?
N11 Ce1 Ce2 128.19(5) . . ?
N21 Ce1 Ce2 111.09(6) . . ?
N31 Ce1 Ce2 107.29(5) . . ?
N51 Ce1 Ce2 37.33(4) . . ?
N41 Ce1 Ce2 36.34(4) . . ?
N81 Ce2 N71 93.78(7) . . ?
N81 Ce2 N61 99.45(7) . . ?
N71 Ce2 N61 117.88(8) . . ?
N81 Ce2 N41 90.77(7) . . ?
N71 Ce2 N41 122.01(7) . . ?
N61 Ce2 N41 118.19(7) . . ?
N81 Ce2 N51 163.51(7) . . ?
N71 Ce2 N51 92.58(7) . . ?
N61 Ce2 N51 90.96(7) . . ?
N41 Ce2 N51 72.98(6) . . ?
N81 Ce2 Ce1 127.86(5) . . ?
N71 Ce2 Ce1 111.33(5) . . ?
N61 Ce2 Ce1 106.80(5) . . ?
N41 Ce2 Ce1 37.11(4) . . ?
N51 Ce2 Ce1 35.88(4) . . ?
C11 N11 Ce1 169.88(18) . . ?
C11 N12 C12 115.24(19) . . ?
C11 N12 C13 116.61(19) . . ?
C12 N12 C13 110.6(2) . . ?
C11 N13 C14 115.3(2) . . ?
C11 N13 C15 119.3(2) . . ?
C14 N13 C15 112.6(2) . . ?
C31 N31 Ce1 173.82(18) . . ?
C31 N32 C32 115.3(2) . . ?
C31 N32 C33 119.0(2) . . ?
C32 N32 C33 111.6(2) . . ?
C31 N33 C35 115.9(2) . . ?
C31 N33 C34 116.6(2) . . ?
C35 N33 C34 111.8(2) . . ?
C41 N41 Ce2 125.63(15) . . ?
C41 N41 Ce1 126.70(15) . . ?
Ce2 N41 Ce1 106.55(7) . . ?
C41 N42 C42 116.69(19) . . ?
C41 N42 C43 120.6(2) . . ?
C42 N42 C43 112.1(2) . . ?
C41 N43 C45A 120.6(4) . . ?
C41 N43 C44 117.9(2) . . ?
C45A N43 C44 116.8(4) . . ?
C41 N43 C45B 122.0(9) . . ?
C44 N43 C45B 105.7(10) . . ?
C51 N51 Ce1 127.31(15) . . ?
C51 N51 Ce2 125.37(15) . . ?
Ce1 N51 Ce2 106.79(7) . . ?
C51 N52 C52 116.73(19) . . ?
C51 N52 C53 118.87(19) . . ?
C52 N52 C53 112.60(19) . . ?
C51 N53 C55 121.4(2) . . ?
C51 N53 C54 119.1(2) . . ?
C55 N53 C54 114.2(2) . . ?
C61 N61 Ce2 170.08(18) . . ?
C61 N62 C62 114.4(2) . . ?
C61 N62 C63 116.32(19) . . ?
C62 N62 C63 111.8(2) . . ?
C61 N63 C64 114.96(19) . . ?
C61 N63 C65 118.81(18) . . ?
C64 N63 C65 112.52(19) . . ?
C71 N71 Ce2 164.11(18) . . ?
C71 N72 C73 116.02(19) . . ?
C71 N72 C72 118.46(19) . . ?
C73 N72 C72 112.1(2) . . ?
C71 N73 C74 114.5(2) . . ?
C71 N73 C75 118.5(2) . . ?
C74 N73 C75 111.7(2) . . ?
C81 N81 Ce2 172.78(18) . . ?
C81 N82 C82 116.33(19) . . ?
C81 N82 C83 120.5(2) . . ?
C82 N82 C83 112.6(2) . . ?
C81 N83 C85 116.62(19) . . ?
C81 N83 C84 121.0(2) . . ?
C85 N83 C84 113.9(2) . . ?
N23 C24 H24A 109.5 . . ?
N23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 N23 C24 113.7(2) . . ?
C21 N23 C25 116.3(2) . . ?
C24 N23 C25 111.2(2) . . ?
N22 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 N22 C22 115.8(2) . . ?
C21 N22 C23 118.20(19) . . ?
C22 N22 C23 112.1(2) . . ?
N22 C22 H22A 109.5 . . ?
N22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N22 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 N21 Ce1 161.62(19) . . ?
N21 C21 N23 124.6(2) . . ?
N21 C21 N22 123.6(2) . . ?
N23 C21 N22 111.78(19) . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C11 N13 123.7(2) . . ?
N11 C11 N12 124.4(2) . . ?
N13 C11 N12 111.89(19) . . ?
N12 C12 H12A 109.5 . . ?
N12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N12 C13 H13A 109.5 . . ?
N12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N31 C31 N32 124.8(2) . . ?
N31 C31 N33 124.5(2) . . ?
N32 C31 N33 110.7(2) . . ?
N32 C32 H32A 109.5 . . ?
N32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N32 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 H33A 109.5 . . ?
N32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N33 C34 H34A 109.5 . . ?
N33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N33 C35 H35A 109.5 . . ?
N33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N41 C41 N43 124.0(2) . . ?
N41 C41 N42 123.5(2) . . ?
N43 C41 N42 112.5(2) . . ?
N42 C42 H42A 109.5 . . ?
N42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N42 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N43 C45A H45A 109.5 . . ?
N43 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
N43 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
N43 C45B H45D 109.5 . . ?
N43 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
N43 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
N51 C51 N53 124.2(2) . . ?
N51 C51 N52 123.2(2) . . ?
N53 C51 N52 112.7(2) . . ?
N52 C52 H52A 109.5 . . ?
N52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N52 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N52 C53 H53A 109.5 . . ?
N52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N53 C54 H54A 109.5 . . ?
N53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N53 C55 H55A 109.5 . . ?
N53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N61 C61 N63 124.4(2) . . ?
N61 C61 N62 124.6(2) . . ?
N63 C61 N62 111.03(19) . . ?
N62 C62 H62A 109.5 . . ?
N62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N62 C63 H63A 109.5 . . ?
N62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N63 C65 H65A 109.5 . . ?
N63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N71 C71 N73 124.1(2) . . ?
N71 C71 N72 124.3(2) . . ?
N73 C71 N72 111.58(19) . . ?
N72 C72 H72A 109.5 . . ?
N72 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N72 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N72 C73 H73A 109.5 . . ?
N72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N73 C74 H74A 109.5 . . ?
N73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N73 C75 H75A 109.5 . . ?
N73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N81 C81 N82 123.9(2) . . ?
N81 C81 N83 123.7(2) . . ?
N82 C81 N83 112.40(19) . . ?
N82 C82 H82A 109.5 . . ?
N82 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N82 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N82 C83 H83A 109.5 . . ?
N82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N83 C84 H84A 109.5 . . ?
N83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N83 C85 H85A 109.5 . . ?
N83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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
Ce1 N21 C21 N23 42.9(7) . . . . ?
Ce1 N21 C21 N22 -137.3(5) . . . . ?
C24 N23 C21 N21 -7.4(3) . . . . ?
C25 N23 C21 N21 123.6(3) . . . . ?
C24 N23 C21 N22 172.7(2) . . . . ?
C25 N23 C21 N22 -56.2(3) . . . . ?
C22 N22 C21 N21 -0.5(3) . . . . ?
C23 N22 C21 N21 136.8(2) . . . . ?
C22 N22 C21 N23 179.3(2) . . . . ?
C23 N22 C21 N23 -43.4(3) . . . . ?
Ce1 N11 C11 N13 -104.5(10) . . . . ?
Ce1 N11 C11 N12 75.5(10) . . . . ?
C14 N13 C11 N11 3.0(4) . . . . ?
C15 N13 C11 N11 -135.9(3) . . . . ?
C14 N13 C11 N12 -177.0(2) . . . . ?
C15 N13 C11 N12 44.1(3) . . . . ?
C12 N12 C11 N11 6.1(3) . . . . ?
C13 N12 C11 N11 -126.1(3) . . . . ?
C12 N12 C11 N13 -173.9(2) . . . . ?
C13 N12 C11 N13 53.9(3) . . . . ?
C32 N32 C31 N31 2.4(4) . . . . ?
C33 N32 C31 N31 -134.3(3) . . . . ?
C32 N32 C31 N33 -177.8(2) . . . . ?
C33 N32 C31 N33 45.5(3) . . . . ?
C35 N33 C31 N31 11.4(4) . . . . ?
C34 N33 C31 N31 -123.4(3) . . . . ?
C35 N33 C31 N32 -168.4(2) . . . . ?
C34 N33 C31 N32 56.9(3) . . . . ?
Ce2 N41 C41 N43 111.8(2) . . . . ?
Ce1 N41 C41 N43 -81.9(3) . . . . ?
Ce2 N41 C41 N42 -68.7(3) . . . . ?
Ce1 N41 C41 N42 97.6(2) . . . . ?
C45A N43 C41 N41 142.9(6) . . . . ?
C44 N43 C41 N41 -12.1(4) . . . . ?
C45B N43 C41 N41 121.6(12) . . . . ?
C45A N43 C41 N42 -36.7(7) . . . . ?
C44 N43 C41 N42 168.3(2) . . . . ?
C45B N43 C41 N42 -58.0(12) . . . . ?
C42 N42 C41 N41 -4.9(3) . . . . ?
C43 N42 C41 N41 137.0(3) . . . . ?
C42 N42 C41 N43 174.7(2) . . . . ?
C43 N42 C41 N43 -43.4(3) . . . . ?
Ce1 N51 C51 N53 -110.1(2) . . . . ?
Ce2 N51 C51 N53 79.3(3) . . . . ?
Ce1 N51 C51 N52 70.3(3) . . . . ?
Ce2 N51 C51 N52 -100.3(2) . . . . ?
C55 N53 C51 N51 -136.7(2) . . . . ?
C54 N53 C51 N51 16.0(3) . . . . ?
C55 N53 C51 N52 43.0(3) . . . . ?
C54 N53 C51 N52 -164.4(2) . . . . ?
C52 N52 C51 N51 4.1(3) . . . . ?
C53 N52 C51 N51 -136.2(2) . . . . ?
C52 N52 C51 N53 -175.5(2) . . . . ?
C53 N52 C51 N53 44.2(3) . . . . ?
C64 N63 C61 N61 -3.8(3) . . . . ?
C65 N63 C61 N61 133.8(2) . . . . ?
C64 N63 C61 N62 176.64(19) . . . . ?
C65 N63 C61 N62 -45.8(3) . . . . ?
C62 N62 C61 N61 -7.8(3) . . . . ?
C63 N62 C61 N61 125.1(2) . . . . ?
C62 N62 C61 N63 171.83(19) . . . . ?
C63 N62 C61 N63 -55.3(3) . . . . ?
Ce2 N71 C71 N73 -35.9(8) . . . . ?
Ce2 N71 C71 N72 144.0(5) . . . . ?
C74 N73 C71 N71 4.3(3) . . . . ?
C75 N73 C71 N71 -130.9(2) . . . . ?
C74 N73 C71 N72 -175.6(2) . . . . ?
C75 N73 C71 N72 49.1(3) . . . . ?
C73 N72 C71 N71 3.3(3) . . . . ?
C72 N72 C71 N71 -134.6(2) . . . . ?
C73 N72 C71 N73 -176.8(2) . . . . ?
C72 N72 C71 N73 45.4(3) . . . . ?
C82 N82 C81 N81 -4.0(4) . . . . ?
C83 N82 C81 N81 138.1(3) . . . . ?
C82 N82 C81 N83 176.2(2) . . . . ?
C83 N82 C81 N83 -41.7(3) . . . . ?
C85 N83 C81 N81 -7.3(4) . . . . ?
C84 N83 C81 N81 138.7(3) . . . . ?
C85 N83 C81 N82 172.4(2) . . . . ?
C84 N83 C81 N82 -41.5(3) . . . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1018507'
