#------------------------------------------------------------------------------
#$Date: 2023-05-16 02:02:15 +0300 (Tue, 16 May 2023) $
#$Revision: 283794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713035.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_7713035
loop_
_publ_author_name
'Hossack, Christopher'
'Abdul, Folasade'
'Cahill, Christopher'
'Besson, Claire'
_publ_section_title
;
 Tuning the optical and magnetic properties of lanthanide single-ion
 magnets using nitro-functionalized trispyrazolylborate ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01018j
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 B3 Ce N21 O6 [+ solvent]'
_chemical_formula_sum            'C27 H27 B3 Ce N21 O6'
_chemical_formula_weight         914.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Dual-space/Direct
_audit_block_doi                 10.5517/ccdc.csd.cc2dr81h
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.759(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.400(8)
_cell_length_b                   13.801(3)
_cell_length_c                   29.778(10)
_cell_measurement_reflns_used    319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.42
_cell_measurement_theta_min      3.484
_cell_volume                     8954(5)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            68665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.027
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0236
_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)+(0.0229P)²+3.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7799
_reflns_number_total             9144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01018j2.cif
_cod_data_source_block           Cmpd2
_cod_original_cell_volume        8954(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713035
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
;
 Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
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'
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 0.31120(2) 0.33824(2) 0.37561(2) 0.01260(4) Uani 1 1 d . . . . .
O1 O 0.08606(8) 0.14063(12) 0.40362(8) 0.0420(5) Uani 1 1 d . . . . .
O2 O 0.11628(8) -0.00980(11) 0.41465(7) 0.0369(4) Uani 1 1 d . . . . .
O3 O 0.23047(8) 0.84581(10) 0.34178(6) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.31610(8) 0.80417(11) 0.34070(6) 0.0331(4) Uani 1 1 d . . . . .
O5 O 0.60155(8) 0.17812(12) 0.39341(7) 0.0369(4) Uani 1 1 d . . . . .
O6 O 0.54811(8) 0.07122(11) 0.41054(7) 0.0417(5) Uani 1 1 d . . . . .
N1 N 0.25676(8) 0.09360(11) 0.38877(6) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.23822(8) 0.18951(11) 0.38107(6) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.32752(8) 0.09262(11) 0.34788(6) 0.0158(4) Uani 1 1 d . . . . .
N4 N 0.31553(8) 0.18337(11) 0.32695(6) 0.0161(4) Uani 1 1 d . . . . .
N5 N 0.36885(8) 0.11730(11) 0.44261(6) 0.0162(4) Uani 1 1 d . . . . .
N6 N 0.36917(8) 0.21543(11) 0.44873(6) 0.0159(4) Uani 1 1 d . . . . .
N7 N 0.12073(9) 0.07544(14) 0.40402(7) 0.0291(5) Uani 1 1 d . . . . .
N8 N 0.21075(8) 0.55277(11) 0.35237(6) 0.0160(4) Uani 1 1 d . . . . .
N9 N 0.26679(8) 0.52602(11) 0.35601(6) 0.0165(4) Uani 1 1 d . . . . .
N10 N 0.19564(8) 0.42809(11) 0.40619(6) 0.0157(4) Uani 1 1 d . . . . .
N11 N 0.25327(8) 0.38889(11) 0.42725(6) 0.0165(4) Uani 1 1 d . . . . .
N12 N 0.15279(8) 0.40154(12) 0.31128(6) 0.0169(4) Uani 1 1 d . . . . .
N13 N 0.19748(8) 0.34935(11) 0.30635(6) 0.0172(4) Uani 1 1 d . . . . .
N14 N 0.26814(9) 0.78463(12) 0.34333(7) 0.0239(4) Uani 1 1 d . . . . .
N15 N 0.46508(8) 0.36414(11) 0.38253(6) 0.0163(4) Uani 1 1 d . . . . .
N16 N 0.42805(8) 0.29618(12) 0.38905(6) 0.0165(4) Uani 1 1 d . . . . .
N17 N 0.43297(8) 0.50788(12) 0.41669(6) 0.0185(4) Uani 1 1 d . . . . .
N18 N 0.39326(8) 0.46484(11) 0.43160(6) 0.0177(4) Uani 1 1 d . . . . .
N19 N 0.38768(8) 0.47944(11) 0.32217(6) 0.0174(4) Uani 1 1 d . . . . .
N20 N 0.33607(8) 0.42411(11) 0.30911(6) 0.0163(4) Uani 1 1 d . . . . .
N21 N 0.55698(9) 0.15419(13) 0.39985(7) 0.0276(4) Uani 1 1 d . . . . .
C1 C 0.18563(10) 0.19254(15) 0.38358(8) 0.0202(5) Uani 1 1 d . . . . .
H1A H 0.161861 0.249311 0.379620 0.024 Uiso 1 1 calc R U . . .
C2 C 0.17013(10) 0.10026(14) 0.39288(8) 0.0201(5) Uani 1 1 d . . . . .
C3 C 0.21638(10) 0.03923(14) 0.39605(8) 0.0186(5) Uani 1 1 d . . . . .
H3A H 0.218974 -0.028548 0.402241 0.022 Uiso 1 1 calc R U . . .
C4 C 0.32795(10) 0.17915(14) 0.28755(8) 0.0196(5) Uani 1 1 d . . . . .
H4 H 0.323932 0.232087 0.265890 0.023 Uiso 1 1 calc R U . . .
C5 C 0.34753(10) 0.08682(15) 0.28257(8) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.358926 0.064878 0.257703 0.027 Uiso 1 1 calc R U . . .
C6 C 0.34676(10) 0.03457(15) 0.32137(8) 0.0198(5) Uani 1 1 d . . . . .
H6 H 0.357946 -0.031653 0.328459 0.024 Uiso 1 1 calc R U . . .
C7 C 0.41464(10) 0.23382(16) 0.49449(8) 0.0231(5) Uani 1 1 d . . . . .
H7 H 0.425630 0.296602 0.508855 0.028 Uiso 1 1 calc R U . . .
C8 C 0.44362(11) 0.14848(16) 0.51815(8) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.477082 0.141593 0.550700 0.033 Uiso 1 1 calc R U . . .
C9 C 0.41347(10) 0.07671(15) 0.48436(8) 0.0235(5) Uani 1 1 d . . . . .
H9 H 0.422406 0.009439 0.489402 0.028 Uiso 1 1 calc R U . . .
C10 C 0.29408(10) 0.60700(14) 0.35295(7) 0.0174(4) Uani 1 1 d . . . . .
H10 H 0.333486 0.611004 0.353944 0.021 Uiso 1 1 calc R U . . .
C11 C 0.25569(10) 0.68548(13) 0.34802(7) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.20328(10) 0.64850(13) 0.34786(7) 0.0175(4) Uani 1 1 d . . . . .
H12 H 0.168595 0.684171 0.345086 0.021 Uiso 1 1 calc R U . . .
C13 C 0.26336(10) 0.35910(14) 0.47311(8) 0.0184(5) Uani 1 1 d . . . . .
H13 H 0.300155 0.328931 0.496564 0.022 Uiso 1 1 calc R U . . .
C14 C 0.21310(10) 0.37795(14) 0.48206(8) 0.0200(5) Uani 1 1 d . . . . .
H14 H 0.208626 0.363364 0.511414 0.024 Uiso 1 1 calc R U . . .
C15 C 0.17141(10) 0.42239(14) 0.43887(8) 0.0195(5) Uani 1 1 d . . . . .
H15 H 0.132036 0.445323 0.432986 0.023 Uiso 1 1 calc R U . . .
C16 C 0.16846(10) 0.29698(15) 0.26449(8) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.188254 0.253098 0.251937 0.026 Uiso 1 1 calc R U . . .
C17 C 0.10600(11) 0.31460(16) 0.24171(9) 0.0298(6) Uani 1 1 d . . . . .
H17 H 0.075569 0.287103 0.211516 0.036 Uiso 1 1 calc R U . . .
C18 C 0.09789(11) 0.38110(16) 0.27273(9) 0.0267(5) Uani 1 1 d . . . . .
H18 H 0.059734 0.408100 0.267687 0.032 Uiso 1 1 calc R U . . .
C19 C 0.45797(10) 0.21255(14) 0.39673(7) 0.0175(4) Uani 1 1 d . . . . .
H19 H 0.443705 0.152199 0.402714 0.021 Uiso 1 1 calc R U . . .
C20 C 0.51294(10) 0.22649(14) 0.39472(8) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.51629(10) 0.32368(14) 0.38587(8) 0.0192(5) Uani 1 1 d . . . . .
H21 H 0.548872 0.355704 0.382746 0.023 Uiso 1 1 calc R U . . .
C22 C 0.39579(10) 0.51842(15) 0.46990(8) 0.0231(5) Uani 1 1 d . . . . .
H22 H 0.372740 0.505783 0.487834 0.028 Uiso 1 1 calc R U . . .
C23 C 0.43681(11) 0.59544(16) 0.48003(8) 0.0295(6) Uani 1 1 d . . . . .
H23 H 0.447130 0.643624 0.505332 0.035 Uiso 1 1 calc R U . . .
C24 C 0.45883(11) 0.58588(14) 0.44524(8) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.487704 0.627727 0.441920 0.030 Uiso 1 1 calc R U . . .
C25 C 0.29680(10) 0.45173(15) 0.26271(8) 0.0203(5) Uani 1 1 d . . . . .
H25 H 0.256960 0.425124 0.243993 0.024 Uiso 1 1 calc R U . . .
C26 C 0.32177(11) 0.52447(16) 0.24533(8) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.303253 0.556435 0.213700 0.031 Uiso 1 1 calc R U . . .
C27 C 0.37900(11) 0.53974(15) 0.28396(8) 0.0232(5) Uani 1 1 d . . . . .
H27 H 0.407998 0.585561 0.283858 0.028 Uiso 1 1 calc R U . . .
B1 B 0.32114(11) 0.06444(17) 0.39535(9) 0.0170(5) Uani 1 1 d . . . . .
H1 H 0.3260(10) -0.0139(15) 0.4020(8) 0.025 Uiso 1 1 d . U . . .
B2 B 0.16595(11) 0.47545(17) 0.35378(9) 0.0175(5) Uani 1 1 d . . . . .
H2 H 0.1241(10) 0.5091(15) 0.3473(8) 0.026 Uiso 1 1 d . U . . .
B3 B 0.44525(12) 0.47142(17) 0.37306(9) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.4820(10) 0.5149(15) 0.3715(8) 0.029 Uiso 1 1 d . U . . .
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_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-wwpbt 2023
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
N20 Ce1 N11 134.43(5) . . ?
N20 Ce1 N4 82.47(5) . . ?
N11 Ce1 N4 135.59(5) . . ?
N20 Ce1 N13 84.33(6) . . ?
N11 Ce1 N13 77.57(6) . . ?
N4 Ce1 N13 84.49(5) . . ?
N20 Ce1 N18 78.87(6) . . ?
N11 Ce1 N18 84.70(6) . . ?
N4 Ce1 N18 133.65(6) . . ?
N13 Ce1 N18 134.47(5) . . ?
N20 Ce1 N6 134.79(5) . . ?
N11 Ce1 N6 85.20(5) . . ?
N4 Ce1 N6 77.86(5) . . ?
N13 Ce1 N6 132.79(5) . . ?
N18 Ce1 N6 86.01(5) . . ?
N20 Ce1 N16 68.05(5) . . ?
N11 Ce1 N16 140.37(5) . . ?
N4 Ce1 N16 67.08(5) . . ?
N13 Ce1 N16 142.06(5) . . ?
N18 Ce1 N16 66.61(5) . . ?
N6 Ce1 N16 66.82(5) . . ?
N20 Ce1 N9 67.45(5) . . ?
N11 Ce1 N9 66.98(5) . . ?
N4 Ce1 N9 139.40(5) . . ?
N13 Ce1 N9 66.59(5) . . ?
N18 Ce1 N9 67.88(5) . . ?
N6 Ce1 N9 142.74(5) . . ?
N16 Ce1 N9 120.59(5) . . ?
N20 Ce1 N2 139.31(5) . . ?
N11 Ce1 N2 68.33(5) . . ?
N4 Ce1 N2 67.27(5) . . ?
N13 Ce1 N2 66.88(5) . . ?
N18 Ce1 N2 141.80(5) . . ?
N6 Ce1 N2 65.91(5) . . ?
N16 Ce1 N2 119.06(5) . . ?
N9 Ce1 N2 120.35(5) . . ?
C3 N1 N2 110.80(17) . . ?
C3 N1 B1 128.07(17) . . ?
N2 N1 B1 120.50(16) . . ?
C1 N2 N1 105.94(16) . . ?
C1 N2 Ce1 130.34(13) . . ?
N1 N2 Ce1 123.20(12) . . ?
C6 N3 N4 109.63(16) . . ?
C6 N3 B1 126.36(17) . . ?
N4 N3 B1 123.99(16) . . ?
C4 N4 N3 105.82(15) . . ?
C4 N4 Ce1 127.13(12) . . ?
N3 N4 Ce1 123.33(12) . . ?
C9 N5 N6 109.53(17) . . ?
C9 N5 B1 127.31(18) . . ?
N6 N5 B1 123.07(16) . . ?
C7 N6 N5 106.04(16) . . ?
C7 N6 Ce1 127.91(13) . . ?
N5 N6 Ce1 124.25(12) . . ?
O1 N7 O2 124.0(2) . . ?
O1 N7 C2 118.07(19) . . ?
O2 N7 C2 117.95(19) . . ?
C12 N8 N9 111.15(17) . . ?
C12 N8 B2 128.51(18) . . ?
N9 N8 B2 120.34(16) . . ?
C10 N9 N8 106.35(16) . . ?
C10 N9 Ce1 130.02(14) . . ?
N8 N9 Ce1 123.36(11) . . ?
C15 N10 N11 109.88(16) . . ?
C15 N10 B2 126.64(18) . . ?
N11 N10 B2 123.42(16) . . ?
C13 N11 N10 105.58(17) . . ?
C13 N11 Ce1 128.26(14) . . ?
N10 N11 Ce1 123.62(12) . . ?
C18 N12 N13 109.49(17) . . ?
C18 N12 B2 126.78(18) . . ?
N13 N12 B2 123.66(17) . . ?
C16 N13 N12 105.76(17) . . ?
C16 N13 Ce1 129.32(14) . . ?
N12 N13 Ce1 124.10(12) . . ?
O3 N14 O4 123.95(18) . . ?
O3 N14 C11 118.28(19) . . ?
O4 N14 C11 117.77(18) . . ?
C21 N15 N16 110.96(16) . . ?
C21 N15 B3 128.51(18) . . ?
N16 N15 B3 120.53(17) . . ?
C19 N16 N15 105.76(17) . . ?
C19 N16 Ce1 131.29(13) . . ?
N15 N16 Ce1 122.56(12) . . ?
C24 N17 N18 110.01(18) . . ?
C24 N17 B3 125.57(19) . . ?
N18 N17 B3 124.42(16) . . ?
C22 N18 N17 105.60(17) . . ?
C22 N18 Ce1 129.90(15) . . ?
N17 N18 Ce1 122.24(12) . . ?
C27 N19 N20 109.23(17) . . ?
C27 N19 B3 127.11(18) . . ?
N20 N19 B3 123.65(16) . . ?
C25 N20 N19 105.92(16) . . ?
C25 N20 Ce1 127.82(14) . . ?
N19 N20 Ce1 122.47(12) . . ?
O5 N21 O6 123.99(19) . . ?
O5 N21 C20 118.18(19) . . ?
O6 N21 C20 117.83(19) . . ?
N2 C1 C2 109.92(18) . . ?
N2 C1 H1A 125.0 . . ?
C2 C1 H1A 125.0 . . ?
C3 C2 C1 106.61(19) . . ?
C3 C2 N7 126.05(19) . . ?
C1 C2 N7 126.8(2) . . ?
N1 C3 C2 106.73(18) . . ?
N1 C3 H3A 126.6 . . ?
C2 C3 H3A 126.6 . . ?
N4 C4 C5 110.93(18) . . ?
N4 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C6 C5 C4 104.85(19) . . ?
C6 C5 H5 127.6 . . ?
C4 C5 H5 127.6 . . ?
N3 C6 C5 108.77(18) . . ?
N3 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N6 C7 C8 110.77(19) . . ?
N6 C7 H7 124.6 . . ?
C8 C7 H7 124.6 . . ?
C9 C8 C7 104.97(19) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
N5 C9 C8 108.70(19) . . ?
N5 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
N9 C10 C11 109.11(19) . . ?
N9 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
C12 C11 C10 106.95(17) . . ?
C12 C11 N14 126.61(19) . . ?
C10 C11 N14 126.4(2) . . ?
N8 C12 C11 106.44(18) . . ?
N8 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
N11 C13 C14 111.38(19) . . ?
N11 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 104.43(19) . . ?
C15 C14 H14 127.8 . . ?
C13 C14 H14 127.8 . . ?
N10 C15 C14 108.73(19) . . ?
N10 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N13 C16 C17 111.5(2) . . ?
N13 C16 H16 124.2 . . ?
C17 C16 H16 124.2 . . ?
C18 C17 C16 104.3(2) . . ?
C18 C17 H17 127.8 . . ?
C16 C17 H17 127.8 . . ?
N12 C18 C17 108.9(2) . . ?
N12 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
N16 C19 C20 109.88(18) . . ?
N16 C19 H19 125.1 . . ?
C20 C19 H19 125.1 . . ?
C21 C20 C19 106.63(18) . . ?
C21 C20 N21 126.6(2) . . ?
C19 C20 N21 126.73(19) . . ?
N15 C21 C20 106.76(19) . . ?
N15 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
N18 C22 C23 111.0(2) . . ?
N18 C22 H22 124.5 . . ?
C23 C22 H22 124.5 . . ?
C24 C23 C22 104.48(19) . . ?
C24 C23 H23 127.8 . . ?
C22 C23 H23 127.8 . . ?
N17 C24 C23 108.9(2) . . ?
N17 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
N20 C25 C26 111.2(2) . . ?
N20 C25 H25 124.4 . . ?
C26 C25 H25 124.4 . . ?
C27 C26 C25 104.53(19) . . ?
C27 C26 H26 127.7 . . ?
C25 C26 H26 127.7 . . ?
N19 C27 C26 109.15(19) . . ?
N19 C27 H27 125.4 . . ?
C26 C27 H27 125.4 . . ?
N3 B1 N1 109.55(17) . . ?
N3 B1 N5 111.73(17) . . ?
N1 B1 N5 107.34(17) . . ?
N3 B1 H1 111.5(11) . . ?
N1 B1 H1 107.6(11) . . ?
N5 B1 H1 109.0(11) . . ?
N10 B2 N8 107.80(17) . . ?
N10 B2 N12 112.34(17) . . ?
N8 B2 N12 108.88(17) . . ?
N10 B2 H2 110.3(12) . . ?
N8 B2 H2 109.3(12) . . ?
N12 B2 H2 108.2(12) . . ?
N19 B3 N17 111.64(18) . . ?
N19 B3 N15 108.73(17) . . ?
N17 B3 N15 108.83(17) . . ?
N19 B3 H3 108.7(12) . . ?
N17 B3 H3 109.3(12) . . ?
N15 B3 H3 109.7(12) . . ?
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 N20 2.6030(17) . ?
Ce1 N11 2.6095(18) . ?
Ce1 N4 2.6109(16) . ?
Ce1 N13 2.6122(19) . ?
Ce1 N18 2.6146(17) . ?
Ce1 N6 2.6156(17) . ?
Ce1 N16 2.7565(19) . ?
Ce1 N9 2.7681(17) . ?
Ce1 N2 2.7697(17) . ?
O1 N7 1.231(2) . ?
O2 N7 1.236(2) . ?
O3 N14 1.234(2) . ?
O4 N14 1.237(2) . ?
O5 N21 1.231(2) . ?
O6 N21 1.233(2) . ?
N1 C3 1.332(3) . ?
N1 N2 1.384(2) . ?
N1 B1 1.546(3) . ?
N2 C1 1.319(3) . ?
N3 C6 1.349(2) . ?
N3 N4 1.371(2) . ?
N3 B1 1.540(3) . ?
N4 C4 1.338(3) . ?
N5 C9 1.351(3) . ?
N5 N6 1.366(2) . ?
N5 B1 1.547(3) . ?
N6 C7 1.338(3) . ?
N7 C2 1.428(3) . ?
N8 C12 1.332(2) . ?
N8 N9 1.373(2) . ?
N8 B2 1.542(3) . ?
N9 C10 1.325(3) . ?
N10 C15 1.350(3) . ?
N10 N11 1.367(2) . ?
N10 B2 1.539(3) . ?
N11 C13 1.338(3) . ?
N12 C18 1.344(3) . ?
N12 N13 1.369(2) . ?
N12 B2 1.543(3) . ?
N13 C16 1.335(3) . ?
N14 C11 1.422(2) . ?
N15 C21 1.331(3) . ?
N15 N16 1.375(2) . ?
N15 B3 1.544(3) . ?
N16 C19 1.329(2) . ?
N17 C24 1.340(3) . ?
N17 N18 1.370(2) . ?
N17 B3 1.543(3) . ?
N18 C22 1.337(3) . ?
N19 C27 1.347(3) . ?
N19 N20 1.371(2) . ?
N19 B3 1.538(3) . ?
N20 C25 1.334(3) . ?
N21 C20 1.423(3) . ?
C1 C2 1.391(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.377(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
B1 H1 1.10(2) . ?
B2 H2 1.06(2) . ?
B3 H3 1.10(2) . ?
