#------------------------------------------------------------------------------
#$Date: 2019-12-09 12:08:36 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556473
loop_
_publ_author_name
'Ortu, F.'
'Zhu, H.'
'Boulon, M.-E.'
'Mills, D.P.'
_publ_section_title
;
 Synthesis and Reactivity of a Cerium(III) Scorpionate Complex Containing
 a Redox Non-Innocent 2,2'-Bipyridine Ligand
;
_journal_name_full               Inorganics
_journal_page_first              534
_journal_page_last               553
_journal_paper_doi               10.3390/inorganics3040534
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C40 H52 B2 Ce N14, 2(C4 H8 O)'
_chemical_formula_sum            'C48 H68 B2 Ce N14 O2'
_chemical_formula_weight         1034.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.066(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2034(4)
_cell_length_b                   20.6250(7)
_cell_length_c                   17.1106(6)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.9180
_cell_measurement_theta_min      3.3540
_cell_volume                     4992.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   58.00   94.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554 -178.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   78.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554 -178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   92.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554    0.0000 -150.0000 139

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   61.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554   57.0000 -120.0000 63
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0120007000
_diffrn_orient_matrix_UB_12      -0.0288937000
_diffrn_orient_matrix_UB_13      0.0210501000
_diffrn_orient_matrix_UB_21      -0.0204367000
_diffrn_orient_matrix_UB_22      0.0126401000
_diffrn_orient_matrix_UB_23      0.0331339000
_diffrn_orient_matrix_UB_31      -0.0441879000
_diffrn_orient_matrix_UB_32      -0.0137279000
_diffrn_orient_matrix_UB_33      -0.0137810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.061
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.1159
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.0952
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7004
_reflns_number_total             9125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2015-3-524.cif
_cod_data_source_block           2
_cod_database_code               1556473
_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'
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 0.22158(2) 0.59809(2) 0.78877(2) 0.02034(9) Uani 1 1 d . . . . .
N1 N 0.3567(2) 0.73818(17) 0.8068(2) 0.0230(8) Uani 1 1 d . . . . .
N2 N 0.2656(2) 0.71857(18) 0.8147(2) 0.0239(9) Uani 1 1 d . . . . .
N3 N 0.4419(2) 0.62932(18) 0.8298(2) 0.0238(9) Uani 1 1 d . . . . .
N4 N 0.4040(2) 0.56948(18) 0.8081(2) 0.0238(8) Uani 1 1 d . . . . .
N5 N 0.4028(2) 0.67263(18) 0.6916(2) 0.0249(9) Uani 1 1 d . . . . .
N6 N 0.3185(2) 0.64161(18) 0.6696(2) 0.0264(9) Uani 1 1 d . . . . .
N7 N 0.0060(2) 0.54820(18) 0.7861(2) 0.0251(9) Uani 1 1 d . . . . .
N8 N 0.0486(2) 0.59546(18) 0.8350(2) 0.0255(9) Uani 1 1 d . . . . .
N9 N 0.0100(2) 0.62413(18) 0.6698(2) 0.0245(9) Uani 1 1 d . . . . .
N10 N 0.0938(2) 0.65641(17) 0.6837(2) 0.0254(9) Uani 1 1 d . . . . .
N11 N 0.0726(3) 0.50889(18) 0.6601(2) 0.0264(9) Uani 1 1 d . . . . .
N12 N 0.1687(3) 0.51694(18) 0.6791(2) 0.0268(9) Uani 1 1 d . . . . .
N13 N 0.2706(2) 0.59756(18) 0.9383(2) 0.0263(9) Uani 1 1 d . . . . .
N14 N 0.2042(2) 0.48931(19) 0.8643(2) 0.0295(9) Uani 1 1 d . . . . .
C1 C 0.3639(3) 0.8033(2) 0.8212(3) 0.0299(11) Uani 1 1 d . . . . .
C2 C 0.2779(3) 0.8252(2) 0.8391(3) 0.0320(12) Uani 1 1 d . . . . .
H2 H 0.2621 0.8674 0.8518 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2188(3) 0.7716(2) 0.8347(3) 0.0269(11) Uani 1 1 d . . . . .
C4 C 0.4549(4) 0.8398(3) 0.8173(3) 0.0478(15) Uani 1 1 d . . . . .
H4A H 0.5028 0.8211 0.8535 0.072 Uiso 1 1 calc GR . . . .
H4B H 0.4457 0.8844 0.8309 0.072 Uiso 1 1 calc GR . . . .
H4C H 0.4743 0.8373 0.7651 0.072 Uiso 1 1 calc GR . . . .
C5 C 0.1157(3) 0.7684(2) 0.8479(3) 0.0398(13) Uani 1 1 d . . . . .
H5A H 0.0914 0.7263 0.8330 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.0818 0.8009 0.8168 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.1082 0.7758 0.9024 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.5055(3) 0.6220(2) 0.8934(3) 0.0294(11) Uani 1 1 d . . . . .
C7 C 0.5101(3) 0.5580(2) 0.9124(3) 0.0295(11) Uani 1 1 d . . . . .
H7 H 0.5480 0.5391 0.9533 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4466(3) 0.5263(2) 0.8582(3) 0.0254(10) Uani 1 1 d . . . . .
C9 C 0.5562(4) 0.6789(2) 0.9325(3) 0.0421(14) Uani 1 1 d . . . . .
H9A H 0.5995 0.6967 0.8981 0.063 Uiso 1 1 calc GR . . . .
H9B H 0.5906 0.6650 0.9804 0.063 Uiso 1 1 calc GR . . . .
H9C H 0.5111 0.7114 0.9439 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.4286(3) 0.4549(2) 0.8519(3) 0.0330(12) Uani 1 1 d . . . . .
H10A H 0.3627 0.4474 0.8375 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.4464 0.4347 0.9016 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.4653 0.4367 0.8128 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.4456(3) 0.6904(2) 0.6272(3) 0.0292(11) Uani 1 1 d . . . . .
C12 C 0.3889(3) 0.6703(2) 0.5626(3) 0.0317(12) Uani 1 1 d . . . . .
H12 H 0.4005 0.6751 0.5102 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3104(3) 0.6411(2) 0.5914(3) 0.0275(11) Uani 1 1 d . . . . .
C14 C 0.5379(3) 0.7265(3) 0.6306(3) 0.0458(15) Uani 1 1 d . . . . .
H14A H 0.5289 0.7699 0.6489 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.5599 0.7279 0.5791 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.5838 0.7047 0.6659 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.2257(3) 0.6148(2) 0.5428(3) 0.0361(12) Uani 1 1 d . . . . .
H15A H 0.2418 0.5741 0.5201 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.2065 0.6449 0.5017 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.1749 0.6084 0.5754 0.054 Uiso 1 1 calc GR . . . .
C16 C -0.0445(3) 0.5078(2) 0.8279(3) 0.0261(11) Uani 1 1 d . . . . .
C17 C -0.0368(3) 0.5288(2) 0.9051(3) 0.0272(11) Uani 1 1 d . . . . .
H17 H -0.0649 0.5106 0.9470 0.033 Uiso 1 1 calc R . . . .
C18 C 0.0215(3) 0.5830(2) 0.9069(3) 0.0229(10) Uani 1 1 d . . . . .
C19 C -0.0935(3) 0.4493(2) 0.7928(3) 0.0383(13) Uani 1 1 d . . . . .
H19A H -0.1341 0.4619 0.7475 0.057 Uiso 1 1 calc GR . . . .
H19B H -0.1306 0.4297 0.8307 0.057 Uiso 1 1 calc GR . . . .
H19C H -0.0474 0.4188 0.7776 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.0514(3) 0.6254(2) 0.9758(3) 0.0311(11) Uani 1 1 d . . . . .
H20A H 0.1052 0.6065 1.0052 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.0003 0.6293 1.0087 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.0678 0.6676 0.9575 0.047 Uiso 1 1 calc GR . . . .
C21 C -0.0531(3) 0.6601(2) 0.6256(3) 0.0287(11) Uani 1 1 d . . . . .
C22 C -0.0095(3) 0.7176(2) 0.6104(3) 0.0332(12) Uani 1 1 d . . . . .
H22 H -0.0357 0.7522 0.5812 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0819(3) 0.7139(2) 0.6475(3) 0.0270(11) Uani 1 1 d . . . . .
C24 C -0.1525(3) 0.6396(3) 0.6031(3) 0.0404(13) Uani 1 1 d . . . . .
H24A H -0.1526 0.5986 0.5766 0.061 Uiso 1 1 calc GR . . . .
H24B H -0.1833 0.6715 0.5688 0.061 Uiso 1 1 calc GR . . . .
H24C H -0.1857 0.6356 0.6494 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.1585(3) 0.7632(2) 0.6438(3) 0.0383(13) Uani 1 1 d . . . . .
H25A H 0.2163 0.7465 0.6693 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.1412 0.8022 0.6698 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.1671 0.7727 0.5900 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.0596(4) 0.4588(2) 0.6086(3) 0.0326(12) Uani 1 1 d . . . . .
C27 C 0.1460(4) 0.4342(2) 0.5963(3) 0.0354(12) Uani 1 1 d . . . . .
H27 H 0.1582 0.3992 0.5645 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2121(3) 0.4714(2) 0.6404(3) 0.0322(12) Uani 1 1 d . . . . .
C29 C -0.0359(4) 0.4379(3) 0.5734(3) 0.0473(15) Uani 1 1 d . . . . .
H29A H -0.0745 0.4263 0.6146 0.071 Uiso 1 1 calc GR . . . .
H29B H -0.0292 0.4012 0.5399 0.071 Uiso 1 1 calc GR . . . .
H29C H -0.0652 0.4729 0.5433 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.3176(3) 0.4668(3) 0.6467(3) 0.0445(14) Uani 1 1 d . . . . .
H30A H 0.3442 0.5037 0.6746 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.3391 0.4657 0.5950 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.3372 0.4279 0.6744 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.3057(3) 0.6518(2) 0.9781(3) 0.0314(11) Uani 1 1 d . . . . .
H31 H 0.3121 0.6894 0.9490 0.038 Uiso 1 1 calc R . . . .
C32 C 0.3315(3) 0.6547(3) 1.0559(3) 0.0372(13) Uani 1 1 d . . . . .
H32 H 0.3568 0.6925 1.0786 0.045 Uiso 1 1 calc R . . . .
C33 C 0.3194(3) 0.5997(3) 1.1015(3) 0.0369(13) Uani 1 1 d . . . . .
H33 H 0.3331 0.6009 1.1556 0.044 Uiso 1 1 calc R . . . .
C34 C 0.2872(3) 0.5440(3) 1.0651(3) 0.0351(12) Uani 1 1 d . . . . .
H34 H 0.2797 0.5068 1.0945 0.042 Uiso 1 1 calc R . . . .
C35 C 0.2651(3) 0.5427(2) 0.9832(3) 0.0277(11) Uani 1 1 d . . . . .
C36 C 0.2314(3) 0.4850(2) 0.9435(3) 0.0267(11) Uani 1 1 d . . . . .
C37 C 0.2295(4) 0.4237(3) 0.9823(3) 0.0390(13) Uani 1 1 d . . . . .
H37 H 0.2518 0.4208 1.0349 0.047 Uiso 1 1 calc R . . . .
C38 C 0.1962(4) 0.3702(3) 0.9444(3) 0.0437(14) Uani 1 1 d . . . . .
H38 H 0.1962 0.3307 0.9706 0.052 Uiso 1 1 calc R . . . .
C39 C 0.1616(4) 0.3745(3) 0.8654(3) 0.0423(13) Uani 1 1 d . . . . .
H39 H 0.1355 0.3387 0.8384 0.051 Uiso 1 1 calc R . . . .
C40 C 0.1676(3) 0.4339(2) 0.8292(3) 0.0348(12) Uani 1 1 d . . . . .
H40 H 0.1451 0.4366 0.7766 0.042 Uiso 1 1 calc R . . . .
B1 B 0.4307(4) 0.6904(3) 0.7777(3) 0.0238(12) Uani 1 1 d . . . . .
H1 H 0.4919 0.7127 0.7804 0.029 Uiso 1 1 calc R . . . .
B2 B -0.0019(4) 0.5530(3) 0.6951(3) 0.0280(13) Uani 1 1 d . . . . .
H2A H -0.0650 0.5382 0.6750 0.034 Uiso 1 1 calc R . . . .
O1 O 0.2184(4) 0.2729(3) 0.5986(4) 0.059(2) Uani 0.622(8) 1 d D . P A 1
C41 C 0.1290(9) 0.2511(8) 0.6153(9) 0.070(5) Uani 0.622(8) 1 d D . P A 1
H41A H 0.0988 0.2276 0.5709 0.084 Uiso 0.622(8) 1 calc R . P A 1
H41B H 0.0892 0.2876 0.6265 0.084 Uiso 0.622(8) 1 calc R . P A 1
C42 C 0.1429(9) 0.2087(8) 0.6836(8) 0.076(5) Uani 0.622(8) 1 d D . P A 1
H42A H 0.1396 0.1635 0.6680 0.092 Uiso 0.622(8) 1 calc R . P A 1
H42B H 0.0956 0.2169 0.7199 0.092 Uiso 0.622(8) 1 calc R . P A 1
C43 C 0.2420(11) 0.2259(7) 0.7207(9) 0.067(5) Uani 0.622(8) 1 d D . P A 1
H43A H 0.2410 0.2376 0.7755 0.081 Uiso 0.622(8) 1 calc R . P A 1
H43B H 0.2860 0.1904 0.7162 0.081 Uiso 0.622(8) 1 calc R . P A 1
C44 C 0.2663(6) 0.2825(4) 0.6724(7) 0.055(3) Uani 0.622(8) 1 d D . P A 1
H44A H 0.2462 0.3226 0.6955 0.066 Uiso 0.622(8) 1 calc R . P A 1
H44B H 0.3340 0.2845 0.6685 0.066 Uiso 0.622(8) 1 calc R . P A 1
O2 O 0.705(2) 0.4916(14) 0.6580(12) 0.112(10) Uani 0.458(9) 1 d D . P B 1
C45 C 0.6633(15) 0.5043(12) 0.5813(13) 0.070(2) Uani 0.458(9) 1 d D U P B 1
H45A H 0.6324 0.4659 0.5588 0.084 Uiso 0.458(9) 1 calc R . P B 1
H45B H 0.7104 0.5188 0.5474 0.084 Uiso 0.458(9) 1 calc R . P B 1
C46 C 0.5944(12) 0.5556(8) 0.5919(8) 0.070(2) Uani 0.458(9) 1 d D U P B 1
H46A H 0.5406 0.5530 0.5529 0.084 Uiso 0.458(9) 1 calc R . P B 1
H46B H 0.6227 0.5984 0.5901 0.084 Uiso 0.458(9) 1 calc R . P B 1
C47 C 0.5662(11) 0.5392(9) 0.6753(10) 0.070(2) Uani 0.458(9) 1 d D U P B 1
H47A H 0.5363 0.5758 0.6987 0.084 Uiso 0.458(9) 1 calc R . P B 1
H47B H 0.5246 0.5019 0.6747 0.084 Uiso 0.458(9) 1 calc R . P B 1
C48 C 0.6582(12) 0.5252(12) 0.7154(11) 0.069(2) Uani 0.458(9) 1 d D U P B 1
H48A H 0.6913 0.5648 0.7314 0.083 Uiso 0.458(9) 1 calc R . P B 1
H48B H 0.6524 0.4983 0.7612 0.083 Uiso 0.458(9) 1 calc R . P B 1
O2A O 0.7092(13) 0.4880(7) 0.6411(8) 0.046(4) Uani 0.542(9) 1 d D . P B 2
C45A C 0.6903(12) 0.5193(10) 0.7110(9) 0.068(2) Uani 0.542(9) 1 d D U P B 2
H45C H 0.7453 0.5441 0.7311 0.082 Uiso 0.542(9) 1 calc R . P B 2
H45D H 0.6772 0.4873 0.7500 0.082 Uiso 0.542(9) 1 calc R . P B 2
C46A C 0.6082(10) 0.5632(7) 0.6967(7) 0.070(2) Uani 0.542(9) 1 d D U P B 2
H46C H 0.6277 0.6073 0.6865 0.083 Uiso 0.542(9) 1 calc R . P B 2
H46D H 0.5690 0.5631 0.7404 0.083 Uiso 0.542(9) 1 calc R . P B 2
C47A C 0.5565(9) 0.5312(7) 0.6219(9) 0.072(2) Uani 0.542(9) 1 d D U P B 2
H47C H 0.5147 0.4966 0.6356 0.086 Uiso 0.542(9) 1 calc R . P B 2
H47D H 0.5207 0.5628 0.5896 0.086 Uiso 0.542(9) 1 calc R . P B 2
C48A C 0.6358(11) 0.5064(11) 0.5831(11) 0.071(2) Uani 0.542(9) 1 d D U P B 2
H48C H 0.6160 0.4691 0.5512 0.085 Uiso 0.542(9) 1 calc R . P B 2
H48D H 0.6586 0.5394 0.5492 0.085 Uiso 0.542(9) 1 calc R . P B 2
O1A O 0.2691(10) 0.1932(6) 0.7302(8) 0.053(4) Uani 0.378(8) 1 d D . P A 2
C41A C 0.2005(13) 0.1691(9) 0.6730(9) 0.060(5) Uani 0.378(8) 1 d D . P A 2
H41C H 0.1567 0.1413 0.6977 0.073 Uiso 0.378(8) 1 calc R . P A 2
H41D H 0.2310 0.1434 0.6350 0.073 Uiso 0.378(8) 1 calc R . P A 2
C42A C 0.149(3) 0.2227(12) 0.6329(16) 0.097(12) Uani 0.378(8) 1 d D . P A 2
H42C H 0.0841 0.2107 0.6155 0.116 Uiso 0.378(8) 1 calc R . P A 2
H42D H 0.1801 0.2388 0.5888 0.116 Uiso 0.378(8) 1 calc R . P A 2
C43A C 0.1532(13) 0.2716(9) 0.7014(11) 0.074(7) Uani 0.378(8) 1 d D . P A 2
H43C H 0.1498 0.3159 0.6820 0.089 Uiso 0.378(8) 1 calc R . P A 2
H43D H 0.1021 0.2645 0.7345 0.089 Uiso 0.378(8) 1 calc R . P A 2
C44A C 0.2457(17) 0.2585(10) 0.7445(17) 0.081(9) Uani 0.378(8) 1 d D . P A 2
H44C H 0.2934 0.2872 0.7265 0.097 Uiso 0.378(8) 1 calc R . P A 2
H44D H 0.2423 0.2655 0.8002 0.097 Uiso 0.378(8) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N2 Ce1 N4 88.48(11) . .
N2 Ce1 N6 71.34(11) . .
N2 Ce1 N8 100.67(11) . .
N2 Ce1 N10 79.97(11) . .
N2 Ce1 N13 78.20(11) . .
N2 Ce1 N14 140.45(11) . .
N4 Ce1 N6 67.17(11) . .
N4 Ce1 N10 140.31(11) . .
N6 Ce1 N10 73.16(11) . .
N8 Ce1 N4 151.79(11) . .
N8 Ce1 N6 141.04(11) . .
N8 Ce1 N10 67.89(11) . .
N12 Ce1 N2 142.94(11) . .
N12 Ce1 N4 99.51(11) . .
N12 Ce1 N6 78.58(11) . .
N12 Ce1 N8 89.19(12) . .
N12 Ce1 N10 70.82(11) . .
N12 Ce1 N13 138.76(12) . .
N12 Ce1 N14 76.60(12) . .
N13 Ce1 N4 72.60(11) . .
N13 Ce1 N6 129.32(11) . .
N13 Ce1 N8 83.14(11) . .
N13 Ce1 N10 139.45(11) . .
N13 Ce1 N14 62.40(12) . .
N14 Ce1 N4 83.17(11) . .
N14 Ce1 N6 137.14(12) . .
N14 Ce1 N8 72.76(11) . .
N14 Ce1 N10 128.33(11) . .
N2 N1 B1 121.0(3) . .
C1 N1 N2 109.2(4) . .
C1 N1 B1 129.6(4) . .
N1 N2 Ce1 118.8(3) . .
C3 N2 Ce1 135.1(3) . .
C3 N2 N1 106.1(3) . .
N4 N3 B1 123.7(3) . .
C6 N3 N4 109.3(4) . .
C6 N3 B1 125.4(4) . .
N3 N4 Ce1 100.8(2) . .
C8 N4 Ce1 127.5(3) . .
C8 N4 N3 106.2(3) . .
N6 N5 B1 121.1(4) . .
C11 N5 N6 110.2(4) . .
C11 N5 B1 128.2(4) . .
N5 N6 Ce1 115.8(2) . .
C13 N6 Ce1 138.4(3) . .
C13 N6 N5 105.8(4) . .
N8 N7 B2 123.2(4) . .
C16 N7 N8 109.8(4) . .
C16 N7 B2 125.3(4) . .
N7 N8 Ce1 101.6(2) . .
C18 N8 Ce1 128.7(3) . .
C18 N8 N7 105.8(4) . .
N10 N9 B2 122.0(3) . .
C21 N9 N10 110.8(4) . .
C21 N9 B2 126.8(4) . .
N9 N10 Ce1 114.8(2) . .
C23 N10 Ce1 138.2(3) . .
C23 N10 N9 106.1(3) . .
N12 N11 B2 122.0(3) . .
C26 N11 N12 108.5(4) . .
C26 N11 B2 129.5(4) . .
N11 N12 Ce1 117.8(3) . .
C28 N12 Ce1 134.6(3) . .
C28 N12 N11 106.8(4) . .
C31 N13 Ce1 122.5(3) . .
C35 N13 Ce1 122.1(3) . .
C35 N13 C31 115.4(4) . .
C36 N14 Ce1 120.7(3) . .
C40 N14 Ce1 123.2(3) . .
C40 N14 C36 116.1(4) . .
N1 C1 C4 122.4(4) . .
C2 C1 N1 108.1(4) . .
C2 C1 C4 129.5(5) . .
C1 C2 H2 127.0 . .
C1 C2 C3 106.0(4) . .
C3 C2 H2 127.0 . .
N2 C3 C2 110.6(4) . .
N2 C3 C5 121.0(4) . .
C2 C3 C5 128.4(4) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 108.3(4) . .
N3 C6 C9 121.9(4) . .
C7 C6 C9 129.8(4) . .
C6 C7 H7 126.8 . .
C6 C7 C8 106.3(4) . .
C8 C7 H7 126.8 . .
N4 C8 C7 109.9(4) . .
N4 C8 C10 122.9(4) . .
C7 C8 C10 127.1(4) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 C12 107.5(4) . .
N5 C11 C14 123.7(4) . .
C12 C11 C14 128.8(4) . .
C11 C12 H12 127.0 . .
C11 C12 C13 106.0(4) . .
C13 C12 H12 127.0 . .
N6 C13 C12 110.6(4) . .
N6 C13 C15 123.5(4) . .
C12 C13 C15 125.9(4) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N7 C16 C17 108.2(4) . .
N7 C16 C19 122.5(4) . .
C17 C16 C19 129.2(4) . .
C16 C17 H17 127.2 . .
C16 C17 C18 105.7(4) . .
C18 C17 H17 127.2 . .
N8 C18 C17 110.5(4) . .
N8 C18 C20 121.6(4) . .
C17 C18 C20 127.8(4) . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N9 C21 C22 107.1(4) . .
N9 C21 C24 123.9(4) . .
C22 C21 C24 128.9(4) . .
C21 C22 H22 126.8 . .
C21 C22 C23 106.5(4) . .
C23 C22 H22 126.8 . .
N10 C23 C22 109.4(4) . .
N10 C23 C25 124.0(4) . .
C22 C23 C25 126.5(4) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N11 C26 C27 108.1(4) . .
N11 C26 C29 123.0(5) . .
C27 C26 C29 128.9(5) . .
C26 C27 H27 126.7 . .
C26 C27 C28 106.7(4) . .
C28 C27 H27 126.7 . .
N12 C28 C27 109.9(4) . .
N12 C28 C30 120.9(4) . .
C27 C28 C30 129.2(5) . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N13 C31 H31 117.4 . .
C32 C31 N13 125.2(5) . .
C32 C31 H31 117.4 . .
C31 C32 H32 120.7 . .
C31 C32 C33 118.6(5) . .
C33 C32 H32 120.7 . .
C32 C33 H33 120.6 . .
C34 C33 C32 118.8(5) . .
C34 C33 H33 120.6 . .
C33 C34 H34 119.8 . .
C33 C34 C35 120.4(5) . .
C35 C34 H34 119.8 . .
N13 C35 C34 121.4(4) . .
N13 C35 C36 117.0(4) . .
C34 C35 C36 121.5(4) . .
N14 C36 C35 117.8(4) . .
N14 C36 C37 119.9(4) . .
C37 C36 C35 122.3(4) . .
C36 C37 H37 119.2 . .
C38 C37 C36 121.5(5) . .
C38 C37 H37 119.2 . .
C37 C38 H38 120.3 . .
C37 C38 C39 119.5(5) . .
C39 C38 H38 120.3 . .
C38 C39 H39 121.3 . .
C40 C39 C38 117.3(5) . .
C40 C39 H39 121.3 . .
N14 C40 C39 125.5(5) . .
N14 C40 H40 117.3 . .
C39 C40 H40 117.3 . .
N1 B1 H1 108.1 . .
N3 B1 N1 111.7(4) . .
N3 B1 H1 108.1 . .
N5 B1 N1 109.5(3) . .
N5 B1 N3 111.4(4) . .
N5 B1 H1 108.1 . .
N7 B2 N11 111.0(4) . .
N7 B2 H2A 108.4 . .
N9 B2 N7 109.9(4) . .
N9 B2 N11 110.7(4) . .
N9 B2 H2A 108.4 . .
N11 B2 H2A 108.4 . .
C44 O1 C41 103.9(9) . .
O1 C41 H41A 110.3 . .
O1 C41 H41B 110.3 . .
O1 C41 C42 107.2(11) . .
H41A C41 H41B 108.5 . .
C42 C41 H41A 110.3 . .
C42 C41 H41B 110.3 . .
C41 C42 H42A 110.9 . .
C41 C42 H42B 110.9 . .
C41 C42 C43 104.3(11) . .
H42A C42 H42B 108.9 . .
C43 C42 H42A 110.9 . .
C43 C42 H42B 110.9 . .
C42 C43 H43A 111.5 . .
C42 C43 H43B 111.5 . .
H43A C43 H43B 109.3 . .
C44 C43 C42 101.6(9) . .
C44 C43 H43A 111.5 . .
C44 C43 H43B 111.5 . .
O1 C44 C43 105.8(8) . .
O1 C44 H44A 110.6 . .
O1 C44 H44B 110.6 . .
C43 C44 H44A 110.6 . .
C43 C44 H44B 110.6 . .
H44A C44 H44B 108.7 . .
C48 O2 C45 111(2) . .
O2 C45 H45A 110.9 . .
O2 C45 H45B 110.9 . .
O2 C45 C46 104.5(18) . .
H45A C45 H45B 108.9 . .
C46 C45 H45A 110.9 . .
C46 C45 H45B 110.9 . .
C45 C46 H46A 111.6 . .
C45 C46 H46B 111.6 . .
C45 C46 C47 100.7(15) . .
H46A C46 H46B 109.4 . .
C47 C46 H46A 111.6 . .
C47 C46 H46B 111.6 . .
C46 C47 H47A 111.7 . .
C46 C47 H47B 111.7 . .
H47A C47 H47B 109.4 . .
C48 C47 C46 100.6(13) . .
C48 C47 H47A 111.7 . .
C48 C47 H47B 111.7 . .
O2 C48 C47 103.3(18) . .
O2 C48 H48A 111.1 . .
O2 C48 H48B 111.1 . .
C47 C48 H48A 111.1 . .
C47 C48 H48B 111.1 . .
H48A C48 H48B 109.1 . .
C45A O2A C48A 106.6(16) . .
O2A C45A H45C 109.6 . .
O2A C45A H45D 109.6 . .
O2A C45A C46A 110.4(14) . .
H45C C45A H45D 108.1 . .
C46A C45A H45C 109.6 . .
C46A C45A H45D 109.6 . .
C45A C46A H46C 111.7 . .
C45A C46A H46D 111.7 . .
C45A C46A C47A 100.5(12) . .
H46C C46A H46D 109.4 . .
C47A C46A H46C 111.7 . .
C47A C46A H46D 111.7 . .
C46A C47A H47C 111.5 . .
C46A C47A H47D 111.5 . .
H47C C47A H47D 109.3 . .
C48A C47A C46A 101.3(12) . .
C48A C47A H47C 111.5 . .
C48A C47A H47D 111.5 . .
O2A C48A C47A 109.0(14) . .
O2A C48A H48C 109.9 . .
O2A C48A H48D 109.9 . .
C47A C48A H48C 109.9 . .
C47A C48A H48D 109.9 . .
H48C C48A H48D 108.3 . .
C41A O1A C44A 107.2(13) . .
O1A C41A H41C 109.6 . .
O1A C41A H41D 109.6 . .
O1A C41A C42A 110.4(17) . .
H41C C41A H41D 108.1 . .
C42A C41A H41C 109.6 . .
C42A C41A H41D 109.6 . .
C41A C42A H42C 112.0 . .
C41A C42A H42D 112.0 . .
C41A C42A C43A 98.8(18) . .
H42C C42A H42D 109.7 . .
C43A C42A H42C 112.0 . .
C43A C42A H42D 112.0 . .
C42A C43A H43C 111.0 . .
C42A C43A H43D 111.0 . .
H43C C43A H43D 109.0 . .
C44A C43A C42A 103.6(16) . .
C44A C43A H43C 111.0 . .
C44A C43A H43D 111.0 . .
O1A C44A C43A 107.6(14) . .
O1A C44A H44C 110.2 . .
O1A C44A H44D 110.2 . .
C43A C44A H44C 110.2 . .
C43A C44A H44D 110.2 . .
H44C C44A H44D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 N2 2.591(4) .
Ce1 N4 2.650(3) .
Ce1 N6 2.711(4) .
Ce1 N8 2.648(4) .
Ce1 N10 2.719(3) .
Ce1 N12 2.577(4) .
Ce1 N13 2.592(4) .
Ce1 N14 2.612(4) .
N1 N2 1.373(5) .
N1 C1 1.369(6) .
N1 B1 1.555(6) .
N2 C3 1.341(5) .
N3 N4 1.384(5) .
N3 C6 1.359(5) .
N3 B1 1.543(6) .
N4 C8 1.342(5) .
N5 N6 1.380(5) .
N5 C11 1.355(6) .
N5 B1 1.536(6) .
N6 C13 1.334(5) .
N7 N8 1.388(5) .
N7 C16 1.347(6) .
N7 B2 1.554(6) .
N8 C18 1.346(6) .
N9 N10 1.367(5) .
N9 C21 1.344(5) .
N9 B2 1.543(6) .
N10 C23 1.343(5) .
N11 N12 1.385(5) .
N11 C26 1.359(6) .
N11 B2 1.555(7) .
N12 C28 1.332(6) .
N13 C31 1.380(6) .
N13 C35 1.373(6) .
N14 C36 1.379(5) .
N14 C40 1.372(6) .
C1 C2 1.363(6) .
C1 C4 1.501(7) .
C2 H2 0.9300 .
C2 C3 1.386(6) .
C3 C5 1.502(6) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.360(7) .
C6 C9 1.503(6) .
C7 H7 0.9300 .
C7 C8 1.399(6) .
C8 C10 1.497(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.374(6) .
C11 C14 1.505(6) .
C12 H12 0.9300 .
C12 C13 1.395(6) .
C13 C15 1.502(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.386(6) .
C16 C19 1.492(6) .
C17 H17 0.9300 .
C17 C18 1.390(6) .
C18 C20 1.498(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.374(6) .
C21 C24 1.492(6) .
C22 H22 0.9300 .
C22 C23 1.395(6) .
C23 C25 1.494(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.361(7) .
C26 C29 1.498(6) .
C27 H27 0.9300 .
C27 C28 1.383(6) .
C28 C30 1.496(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31 0.9300 .
C31 C32 1.350(6) .
C32 H32 0.9300 .
C32 C33 1.396(7) .
C33 H33 0.9300 .
C33 C34 1.366(7) .
C34 H34 0.9300 .
C34 C35 1.410(6) .
C35 C36 1.431(6) .
C36 C37 1.429(6) .
C37 H37 0.9300 .
C37 C38 1.344(7) .
C38 H38 0.9300 .
C38 C39 1.401(7) .
C39 H39 0.9300 .
C39 C40 1.379(7) .
C40 H40 0.9300 .
B1 H1 0.9800 .
B2 H2A 0.9800 .
O1 C41 1.399(13) .
O1 C44 1.396(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.459(13) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 C43 1.534(14) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.488(13) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O2 C45 1.416(13) .
O2 C48 1.416(13) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.464(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C47 1.553(14) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.450(13) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
O2A C45A 1.406(12) .
O2A C48A 1.426(12) .
C45A H45C 0.9700 .
C45A H45D 0.9700 .
C45A C46A 1.480(13) .
C46A H46C 0.9700 .
C46A H46D 0.9700 .
C46A C47A 1.565(13) .
C47A H47C 0.9700 .
C47A H47D 0.9700 .
C47A C48A 1.450(12) .
C48A H48C 0.9700 .
C48A H48D 0.9700 .
O1A C41A 1.410(13) .
O1A C44A 1.414(14) .
C41A H41C 0.9700 .
C41A H41D 0.9700 .
C41A C42A 1.464(15) .
C42A H42C 0.9700 .
C42A H42D 0.9700 .
C42A C43A 1.543(18) .
C43A H43C 0.9700 .
C43A H43D 0.9700 .
C43A C44A 1.474(15) .
C44A H44C 0.9700 .
C44A H44D 0.9700 .
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
Ce1 N2 C3 C2 -178.6(3) . . . .
Ce1 N2 C3 C5 0.5(7) . . . .
Ce1 N4 C8 C7 -116.9(4) . . . .
Ce1 N4 C8 C10 65.3(6) . . . .
Ce1 N6 C13 C12 -177.1(3) . . . .
Ce1 N6 C13 C15 5.1(7) . . . .
Ce1 N8 C18 C17 -119.3(4) . . . .
Ce1 N8 C18 C20 62.2(5) . . . .
Ce1 N10 C23 C22 -168.8(3) . . . .
Ce1 N10 C23 C25 15.1(7) . . . .
Ce1 N12 C28 C27 169.6(3) . . . .
Ce1 N12 C28 C30 -11.8(7) . . . .
Ce1 N13 C31 C32 179.3(4) . . . .
Ce1 N13 C35 C34 -176.5(3) . . . .
Ce1 N13 C35 C36 0.4(5) . . . .
Ce1 N14 C36 C35 2.9(5) . . . .
Ce1 N14 C36 C37 -174.2(3) . . . .
Ce1 N14 C40 C39 176.4(4) . . . .
N1 N2 C3 C2 0.6(5) . . . .
N1 N2 C3 C5 179.7(4) . . . .
N1 C1 C2 C3 -0.4(5) . . . .
N2 N1 C1 C2 0.7(5) . . . .
N2 N1 C1 C4 -180.0(4) . . . .
N2 N1 B1 N3 -56.7(5) . . . .
N2 N1 B1 N5 67.1(5) . . . .
N3 N4 C8 C7 1.0(5) . . . .
N3 N4 C8 C10 -176.8(4) . . . .
N3 C6 C7 C8 -0.3(5) . . . .
N4 N3 C6 C7 0.9(5) . . . .
N4 N3 C6 C9 -177.9(4) . . . .
N4 N3 B1 N1 104.0(4) . . . .
N4 N3 B1 N5 -18.7(6) . . . .
N5 N6 C13 C12 1.1(5) . . . .
N5 N6 C13 C15 -176.7(4) . . . .
N5 C11 C12 C13 1.1(5) . . . .
N6 N5 C11 C12 -0.5(5) . . . .
N6 N5 C11 C14 178.7(4) . . . .
N6 N5 B1 N1 -61.4(5) . . . .
N6 N5 B1 N3 62.6(5) . . . .
N7 N8 C18 C17 0.3(5) . . . .
N7 N8 C18 C20 -178.2(4) . . . .
N7 C16 C17 C18 -0.7(5) . . . .
N8 N7 C16 C17 1.0(5) . . . .
N8 N7 C16 C19 -176.0(4) . . . .
N8 N7 B2 N9 -20.1(6) . . . .
N8 N7 B2 N11 102.7(5) . . . .
N9 N10 C23 C22 -0.3(5) . . . .
N9 N10 C23 C25 -176.3(4) . . . .
N9 C21 C22 C23 0.1(5) . . . .
N10 N9 C21 C22 -0.2(5) . . . .
N10 N9 C21 C24 -177.3(4) . . . .
N10 N9 B2 N7 67.3(5) . . . .
N10 N9 B2 N11 -55.7(5) . . . .
N11 N12 C28 C27 0.4(5) . . . .
N11 N12 C28 C30 179.0(4) . . . .
N11 C26 C27 C28 -1.2(5) . . . .
N12 N11 C26 C27 1.5(5) . . . .
N12 N11 C26 C29 -178.0(4) . . . .
N12 N11 B2 N7 -59.7(5) . . . .
N12 N11 B2 N9 62.6(5) . . . .
N13 C31 C32 C33 -2.3(8) . . . .
N13 C35 C36 N14 -2.1(6) . . . .
N13 C35 C36 C37 174.9(4) . . . .
N14 C36 C37 C38 -4.1(8) . . . .
C1 N1 N2 Ce1 178.6(3) . . . .
C1 N1 N2 C3 -0.8(5) . . . .
C1 N1 B1 N3 129.9(4) . . . .
C1 N1 B1 N5 -106.2(5) . . . .
C1 C2 C3 N2 -0.1(5) . . . .
C1 C2 C3 C5 -179.2(5) . . . .
C4 C1 C2 C3 -179.6(5) . . . .
C6 N3 N4 Ce1 133.3(3) . . . .
C6 N3 N4 C8 -1.1(5) . . . .
C6 N3 B1 N1 -91.5(5) . . . .
C6 N3 B1 N5 145.8(4) . . . .
C6 C7 C8 N4 -0.5(5) . . . .
C6 C7 C8 C10 177.2(5) . . . .
C9 C6 C7 C8 178.3(5) . . . .
C11 N5 N6 Ce1 178.3(3) . . . .
C11 N5 N6 C13 -0.4(5) . . . .
C11 N5 B1 N1 109.6(5) . . . .
C11 N5 B1 N3 -126.4(5) . . . .
C11 C12 C13 N6 -1.3(6) . . . .
C11 C12 C13 C15 176.4(5) . . . .
C14 C11 C12 C13 -178.0(5) . . . .
C16 N7 N8 Ce1 135.3(3) . . . .
C16 N7 N8 C18 -0.8(4) . . . .
C16 N7 B2 N9 143.5(4) . . . .
C16 N7 B2 N11 -93.7(5) . . . .
C16 C17 C18 N8 0.3(5) . . . .
C16 C17 C18 C20 178.6(4) . . . .
C19 C16 C17 C18 175.9(4) . . . .
C21 N9 N10 Ce1 171.9(3) . . . .
C21 N9 N10 C23 0.3(5) . . . .
C21 N9 B2 N7 -120.3(4) . . . .
C21 N9 B2 N11 116.7(5) . . . .
C21 C22 C23 N10 0.1(5) . . . .
C21 C22 C23 C25 176.1(5) . . . .
C24 C21 C22 C23 176.9(5) . . . .
C26 N11 N12 Ce1 -172.5(3) . . . .
C26 N11 N12 C28 -1.1(5) . . . .
C26 N11 B2 N7 120.6(5) . . . .
C26 N11 B2 N9 -117.0(5) . . . .
C26 C27 C28 N12 0.5(6) . . . .
C26 C27 C28 C30 -178.0(5) . . . .
C29 C26 C27 C28 178.2(5) . . . .
C31 N13 C35 C34 4.7(6) . . . .
C31 N13 C35 C36 -178.4(4) . . . .
C31 C32 C33 C34 3.7(7) . . . .
C32 C33 C34 C35 -1.0(7) . . . .
C33 C34 C35 N13 -3.4(7) . . . .
C33 C34 C35 C36 179.8(4) . . . .
C34 C35 C36 N14 174.8(4) . . . .
C34 C35 C36 C37 -8.2(7) . . . .
C35 N13 C31 C32 -1.9(7) . . . .
C35 C36 C37 C38 178.9(5) . . . .
C36 N14 C40 C39 -4.1(7) . . . .
C36 C37 C38 C39 -0.7(8) . . . .
C37 C38 C39 C40 2.9(8) . . . .
C38 C39 C40 N14 -0.5(8) . . . .
C40 N14 C36 C35 -176.7(4) . . . .
C40 N14 C36 C37 6.2(6) . . . .
B1 N1 N2 Ce1 4.0(5) . . . .
B1 N1 N2 C3 -175.4(4) . . . .
B1 N1 C1 C2 174.7(4) . . . .
B1 N1 C1 C4 -6.0(7) . . . .
B1 N3 N4 Ce1 -60.0(4) . . . .
B1 N3 N4 C8 165.5(4) . . . .
B1 N3 C6 C7 -165.5(4) . . . .
B1 N3 C6 C9 15.8(7) . . . .
B1 N5 N6 Ce1 -9.3(5) . . . .
B1 N5 N6 C13 172.1(4) . . . .
B1 N5 C11 C12 -172.2(4) . . . .
B1 N5 C11 C14 6.9(7) . . . .
B2 N7 N8 Ce1 -58.8(4) . . . .
B2 N7 N8 C18 165.0(4) . . . .
B2 N7 C16 C17 -164.5(4) . . . .
B2 N7 C16 C19 18.6(7) . . . .
B2 N9 N10 Ce1 -14.6(5) . . . .
B2 N9 N10 C23 173.8(4) . . . .
B2 N9 C21 C22 -173.3(4) . . . .
B2 N9 C21 C24 9.6(7) . . . .
B2 N11 N12 Ce1 7.8(5) . . . .
B2 N11 N12 C28 179.2(4) . . . .
B2 N11 C26 C27 -178.8(4) . . . .
B2 N11 C26 C29 1.7(7) . . . .
O1 C41 C42 C43 18.5(19) . . . .
C41 O1 C44 C43 42.4(12) . . . .
C41 C42 C43 C44 6.6(18) . . . .
C42 C43 C44 O1 -29.6(14) . . . .
C44 O1 C41 C42 -38.0(15) . . . .
O2 C45 C46 C47 -31(2) . . . .
C45 O2 C48 C47 21(3) . . . .
C45 C46 C47 C48 43(2) . . . .
C46 C47 C48 O2 -39(2) . . . .
C48 O2 C45 C46 8(3) . . . .
O2A C45A C46A C47A 24(2) . . . .
C45A O2A C48A C47A -18(2) . . . .
C45A C46A C47A C48A -32.9(18) . . . .
C46A C47A C48A O2A 32(2) . . . .
C48A O2A C45A C46A -5(2) . . . .
O1A C41A C42A C43A -31(3) . . . .
C41A O1A C44A C43A 7(3) . . . .
C41A C42A C43A C44A 34(3) . . . .
C42A C43A C44A O1A -26(3) . . . .
C44A O1A C41A C42A 17(3) . . . .
