#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:01:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715996.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_7715996
loop_
_publ_author_name
'Tubau, Ànnia'
'Gómez-Coca, Silvia'
'Speed, Saskia'
'Font-Bardía, Mercè'
'Vicente, Ramon'
_publ_section_title
;
 New series of mononuclear β-diketonate cerium(III) field induced
 single-molecule magnets.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9387
_journal_page_last               9405
_journal_paper_doi               10.1039/d4dt00848k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C45 H29 Ce F9 N3 O6'
_chemical_formula_sum            'C45 H29 Ce F9 N3 O6'
_chemical_formula_weight         1018.83
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrrw
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5626(6)
_cell_length_b                   10.5626(6)
_cell_length_c                   38.185(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.73
_cell_volume                     4260.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, ORTEP-3 for Windows v2014.1'
_computing_publication_material
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            32577
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_min         1.928
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.6155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                12396
_reflns_number_total             12708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00848k2.cif
_cod_data_source_block           I95ZB20_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715994--7716000.cif.'
_cod_original_cell_volume        4260.3(5)
_cod_database_code               7715996
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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 0.84255(2) 0.66724(2) 0.50652(2) 0.01609(4) Uani 1 1 d . . . . .
F1 F 1.1866(3) 0.9198(3) 0.60402(7) 0.0592(8) Uani 1 1 d . . . . .
F2 F 1.0967(3) 1.0273(2) 0.56397(8) 0.0557(8) Uani 1 1 d . . . . .
F3 F 0.9862(3) 0.9502(3) 0.60508(8) 0.0709(10) Uani 1 1 d . . . . .
F4 F 1.2334(3) 0.8633(3) 0.43242(12) 0.0918(14) Uani 1 1 d . . . . .
F5 F 1.2180(3) 0.9340(4) 0.48340(10) 0.0831(12) Uani 1 1 d . . . . .
F6 F 1.1628(2) 1.0480(2) 0.43986(9) 0.0545(8) Uani 1 1 d . . . . .
F7 F 0.5790(3) 1.0194(2) 0.55037(8) 0.0540(7) Uani 1 1 d . . . . .
F8 F 0.4949(3) 0.8813(3) 0.58329(6) 0.0602(8) Uani 1 1 d . . . . .
F9 F 0.3904(2) 0.9556(3) 0.54018(7) 0.0523(7) Uani 1 1 d . . . . .
O1 O 1.0407(2) 0.5693(2) 0.52596(6) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.9503(2) 0.8082(2) 0.54803(6) 0.0254(5) Uani 1 1 d . . . . .
O3 O 1.0218(2) 0.7781(2) 0.47496(6) 0.0242(5) Uani 1 1 d . . . . .
O4 O 0.7636(2) 0.8156(2) 0.46079(6) 0.0239(5) Uani 1 1 d . . . . .
O5 O 0.6795(2) 0.7988(2) 0.53271(6) 0.0233(5) Uani 1 1 d . . . . .
O6 O 0.6317(2) 0.5937(2) 0.48811(6) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.8712(2) 0.5249(3) 0.44871(7) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.8234(2) 0.4117(2) 0.51255(7) 0.0195(5) Uani 1 1 d . . . . .
N3 N 0.7870(3) 0.5631(3) 0.56865(7) 0.0225(5) Uani 1 1 d . . . . .
C1 C 1.0839(4) 0.9255(4) 0.58404(10) 0.0346(8) Uani 1 1 d . . . . .
C2 C 1.0582(3) 0.8059(3) 0.56214(8) 0.0225(6) Uani 1 1 d . . . . .
C3 C 1.1511(3) 0.7140(3) 0.56140(8) 0.0228(6) Uani 1 1 d . . . . .
H3 H 1.227990 0.729453 0.573566 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1370(3) 0.5980(3) 0.54338(7) 0.0183(6) Uani 1 1 d . . . . .
C5 C 1.2399(3) 0.5000(3) 0.54522(8) 0.0205(6) Uani 1 1 d . . . . .
C6 C 1.3531(3) 0.5197(4) 0.56320(9) 0.0280(7) Uani 1 1 d . . . . .
H6 H 1.366898 0.596699 0.575486 0.034 Uiso 1 1 calc R U . . .
C7 C 1.4450(4) 0.4268(5) 0.56304(12) 0.0410(10) Uani 1 1 d . . . . .
H7 H 1.522191 0.440949 0.575204 0.049 Uiso 1 1 calc R U . . .
C8 C 1.4273(4) 0.3148(4) 0.54575(11) 0.0413(10) Uani 1 1 d . . . . .
H8 H 1.492009 0.252284 0.545815 0.050 Uiso 1 1 calc R U . . .
C9 C 1.3142(4) 0.2926(4) 0.52804(11) 0.0370(9) Uani 1 1 d . . . . .
H9 H 1.300819 0.214695 0.516190 0.044 Uiso 1 1 calc R U . . .
C10 C 1.2210(3) 0.3856(3) 0.52784(8) 0.0257(7) Uani 1 1 d . . . . .
H10 H 1.143815 0.371029 0.515749 0.031 Uiso 1 1 calc R U . . .
C11 C 1.1605(4) 0.9329(4) 0.45320(12) 0.0352(8) Uani 1 1 d . . . . .
C12 C 1.0280(3) 0.8747(3) 0.45586(8) 0.0213(6) Uani 1 1 d . . . . .
C13 C 0.9328(3) 0.9349(3) 0.43722(8) 0.0200(6) Uani 1 1 d . . . . .
H13 H 0.955153 1.001281 0.421614 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8036(3) 0.9012(3) 0.44054(7) 0.0181(5) Uani 1 1 d . . . . .
C15 C 0.7079(3) 0.9723(3) 0.41966(8) 0.0188(6) Uani 1 1 d . . . . .
C16 C 0.7379(3) 1.0246(3) 0.38710(8) 0.0238(6) Uani 1 1 d . . . . .
H16 H 0.821619 1.018310 0.378191 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6448(4) 1.0857(3) 0.36780(9) 0.0278(7) Uani 1 1 d . . . . .
H17 H 0.664522 1.119956 0.345458 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5236(4) 1.0969(4) 0.38096(9) 0.0315(8) Uani 1 1 d . . . . .
H18 H 0.460150 1.138892 0.367668 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4942(3) 1.0471(4) 0.41354(10) 0.0303(7) Uani 1 1 d . . . . .
H19 H 0.411351 1.056889 0.422805 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5851(3) 0.9834(3) 0.43253(8) 0.0253(7) Uani 1 1 d . . . . .
H20 H 0.563859 0.946958 0.454496 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5053(4) 0.9183(4) 0.54975(10) 0.0325(8) Uani 1 1 d . . . . .
C22 C 0.5617(3) 0.8120(3) 0.52751(8) 0.0204(6) Uani 1 1 d . . . . .
C23 C 0.4803(3) 0.7430(3) 0.50683(9) 0.0218(5) Uani 1 1 d . . . . .
H23 H 0.394365 0.768955 0.505251 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5198(3) 0.6344(3) 0.48773(7) 0.0169(5) Uani 1 1 d . . . . .
C25 C 0.4269(3) 0.5624(3) 0.46567(8) 0.0206(6) Uani 1 1 d . . . . .
C26 C 0.2984(3) 0.5922(3) 0.46452(8) 0.0232(6) Uani 1 1 d . . . . .
H26 H 0.266653 0.660402 0.478142 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2163(4) 0.5223(4) 0.44346(10) 0.0321(8) Uani 1 1 d . . . . .
H27 H 0.128789 0.542857 0.442918 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2611(4) 0.4242(4) 0.42355(12) 0.0421(10) Uani 1 1 d . . . . .
H28 H 0.204594 0.376606 0.409368 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3891(4) 0.3942(5) 0.42407(13) 0.0494(12) Uani 1 1 d . . . . .
H29 H 0.420509 0.327378 0.409875 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4714(4) 0.4623(4) 0.44543(11) 0.0343(8) Uani 1 1 d . . . . .
H30 H 0.558530 0.440297 0.446199 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8798(3) 0.5822(4) 0.41750(9) 0.0268(7) Uani 1 1 d . . . . .
H31 H 0.899436 0.669923 0.416832 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8612(4) 0.5187(4) 0.38617(9) 0.0365(9) Uani 1 1 d . . . . .
H32 H 0.870615 0.561879 0.364494 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8292(5) 0.3933(4) 0.38679(10) 0.0461(11) Uani 1 1 d . . . . .
H33 H 0.812786 0.348943 0.365625 0.055 Uiso 1 1 calc R U . . .
C34 C 0.8210(5) 0.3315(4) 0.41900(10) 0.0400(10) Uani 1 1 d . . . . .
H34 H 0.799577 0.244304 0.420239 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8451(3) 0.4013(3) 0.44951(9) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.8429(3) 0.3377(3) 0.48422(9) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.8597(5) 0.2074(4) 0.48699(11) 0.0409(10) Uani 1 1 d . . . . .
H37 H 0.872210 0.157611 0.466554 0.049 Uiso 1 1 calc R U . . .
C38 C 0.8582(5) 0.1508(4) 0.51958(11) 0.0455(11) Uani 1 1 d . . . . .
H38 H 0.871694 0.062281 0.521965 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8367(4) 0.2251(4) 0.54845(10) 0.0342(8) Uani 1 1 d . . . . .
H39 H 0.834898 0.188422 0.571166 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8175(3) 0.3551(3) 0.54418(9) 0.0229(6) Uani 1 1 d . . . . .
C41 C 0.7869(3) 0.4374(3) 0.57433(8) 0.0217(6) Uani 1 1 d . . . . .
C42 C 0.7550(3) 0.3858(4) 0.60696(9) 0.0291(7) Uani 1 1 d . . . . .
H42 H 0.756490 0.296786 0.610480 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7216(4) 0.4655(4) 0.63375(9) 0.0357(9) Uani 1 1 d . . . . .
H43 H 0.699497 0.432087 0.656029 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7202(4) 0.5943(4) 0.62812(9) 0.0363(9) Uani 1 1 d . . . . .
H44 H 0.696435 0.651067 0.646258 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7544(4) 0.6390(4) 0.59527(9) 0.0295(8) Uani 1 1 d . . . . .
H45 H 0.754709 0.727881 0.591473 0.035 Uiso 1 1 calc R 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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O5 CE1 O1 136.28(7) . . ?
O5 CE1 O2 73.48(8) . . ?
O1 CE1 O2 70.39(8) . . ?
O5 CE1 O6 69.93(7) . . ?
O1 CE1 O6 136.57(8) . . ?
O2 CE1 O6 142.71(7) . . ?
O5 CE1 O4 72.02(8) . . ?
O1 CE1 O4 139.84(8) . . ?
O2 CE1 O4 103.09(8) . . ?
O6 CE1 O4 72.27(7) . . ?
O5 CE1 O3 117.50(8) . . ?
O1 CE1 O3 72.58(7) . . ?
O2 CE1 O3 71.34(8) . . ?
O6 CE1 O3 133.38(7) . . ?
O4 CE1 O3 68.00(7) . . ?
O5 CE1 N3 73.44(8) . . ?
O1 CE1 N3 75.25(8) . . ?
O2 CE1 N3 77.21(9) . . ?
O6 CE1 N3 85.72(8) . . ?
O4 CE1 N3 143.69(8) . . ?
O3 CE1 N3 140.80(8) . . ?
O5 CE1 N1 137.59(8) . . ?
O1 CE1 N1 85.20(8) . . ?
O2 CE1 N1 144.82(8) . . ?
O6 CE1 N1 71.99(8) . . ?
O4 CE1 N1 79.27(8) . . ?
O3 CE1 N1 77.49(8) . . ?
N3 CE1 N1 121.48(9) . . ?
O5 CE1 N2 118.75(8) . . ?
O1 CE1 N2 67.57(8) . . ?
O2 CE1 N2 125.63(8) . . ?
O6 CE1 N2 69.08(7) . . ?
O4 CE1 N2 131.28(8) . . ?
O3 CE1 N2 123.76(8) . . ?
N3 CE1 N2 60.07(8) . . ?
N1 CE1 N2 61.45(8) . . ?
C4 O1 CE1 138.8(2) . . ?
C2 O2 CE1 133.1(2) . . ?
C12 O3 CE1 133.7(2) . . ?
C14 O4 CE1 140.2(2) . . ?
C22 O5 CE1 134.0(2) . . ?
C24 O6 CE1 138.2(2) . . ?
C35 N1 C31 118.5(3) . . ?
C35 N1 CE1 120.3(2) . . ?
C31 N1 CE1 119.0(2) . . ?
C40 N2 C36 117.9(3) . . ?
C40 N2 CE1 121.3(2) . . ?
C36 N2 CE1 119.7(2) . . ?
C45 N3 C41 117.9(3) . . ?
C45 N3 CE1 118.9(2) . . ?
C41 N3 CE1 123.2(2) . . ?
F2 C1 F1 106.6(3) . . ?
F2 C1 F3 105.6(4) . . ?
F1 C1 F3 107.2(3) . . ?
F2 C1 C2 111.6(3) . . ?
F1 C1 C2 114.8(3) . . ?
F3 C1 C2 110.6(3) . . ?
O2 C2 C3 130.3(3) . . ?
O2 C2 C1 112.1(3) . . ?
C3 C2 C1 117.6(3) . . ?
C2 C3 C4 123.0(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
O1 C4 C3 123.6(3) . . ?
O1 C4 C5 116.5(3) . . ?
C3 C4 C5 119.9(3) . . ?
C10 C5 C6 119.1(3) . . ?
C10 C5 C4 118.1(3) . . ?
C6 C5 C4 122.7(3) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
F5 C11 F6 109.0(4) . . ?
F5 C11 F4 105.3(4) . . ?
F6 C11 F4 105.6(4) . . ?
F5 C11 C12 111.8(3) . . ?
F6 C11 C12 114.4(3) . . ?
F4 C11 C12 110.3(3) . . ?
O3 C12 C13 129.2(3) . . ?
O3 C12 C11 114.4(3) . . ?
C13 C12 C11 116.4(3) . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
O4 C14 C13 123.9(3) . . ?
O4 C14 C15 117.5(3) . . ?
C13 C14 C15 118.6(3) . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 C14 119.1(3) . . ?
C16 C15 C14 121.4(3) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
F7 C21 F9 107.7(3) . . ?
F7 C21 F8 105.4(3) . . ?
F9 C21 F8 105.9(3) . . ?
F7 C21 C22 112.0(3) . . ?
F9 C21 C22 114.9(3) . . ?
F8 C21 C22 110.4(3) . . ?
O5 C22 C23 130.2(3) . . ?
O5 C22 C21 112.1(3) . . ?
C23 C22 C21 117.7(3) . . ?
C22 C23 C24 122.6(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
O6 C24 C23 123.1(3) . . ?
O6 C24 C25 116.6(3) . . ?
C23 C24 C25 120.3(3) . . ?
C30 C25 C26 118.9(3) . . ?
C30 C25 C24 118.4(3) . . ?
C26 C25 C24 122.7(3) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.5(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N1 C31 C32 122.7(4) . . ?
N1 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 118.4(4) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N1 C35 C34 122.2(3) . . ?
N1 C35 C36 117.7(3) . . ?
C34 C35 C36 120.1(3) . . ?
N2 C36 C37 122.1(3) . . ?
N2 C36 C35 117.1(3) . . ?
C37 C36 C35 120.8(3) . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
N2 C40 C39 122.2(3) . . ?
N2 C40 C41 116.5(3) . . ?
C39 C40 C41 121.2(3) . . ?
N3 C41 C42 121.8(3) . . ?
N3 C41 C40 117.0(3) . . ?
C42 C41 C40 121.1(3) . . ?
C43 C42 C41 119.1(4) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N3 C45 C44 123.3(4) . . ?
N3 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
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 O5 2.428(2) . ?
CE1 O1 2.450(2) . ?
CE1 O2 2.454(2) . ?
CE1 O6 2.461(2) . ?
CE1 O4 2.490(2) . ?
CE1 O3 2.532(2) . ?
CE1 N3 2.680(3) . ?
CE1 N1 2.688(3) . ?
CE1 N2 2.717(3) . ?
F1 C1 1.328(5) . ?
F2 C1 1.327(5) . ?
F3 C1 1.334(5) . ?
F4 C11 1.328(5) . ?
F5 C11 1.304(5) . ?
F6 C11 1.318(5) . ?
F7 C21 1.322(5) . ?
F8 C21 1.344(5) . ?
F9 C21 1.327(4) . ?
O1 C4 1.252(4) . ?
O2 C2 1.261(4) . ?
O3 C12 1.256(4) . ?
O4 C14 1.262(4) . ?
O5 C22 1.269(4) . ?
O6 C24 1.258(4) . ?
N1 C35 1.334(5) . ?
N1 C31 1.340(4) . ?
N2 C40 1.349(4) . ?
N2 C36 1.350(4) . ?
N3 C45 1.339(4) . ?
N3 C41 1.346(4) . ?
C1 C2 1.539(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.414(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.503(4) . ?
C5 C10 1.393(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(5) . ?
C12 C13 1.386(4) . ?
C13 C14 1.416(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.490(4) . ?
C15 C20 1.392(5) . ?
C15 C16 1.397(4) . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.529(5) . ?
C22 C23 1.376(5) . ?
C23 C24 1.422(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(4) . ?
C25 C30 1.391(5) . ?
C25 C26 1.394(4) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.486(5) . ?
C36 C37 1.392(5) . ?
C37 C38 1.381(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.478(5) . ?
C41 C42 1.401(5) . ?
C42 C43 1.371(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
