#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309361.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_4309361
loop_
_publ_author_name
'Alexander Jagst'
'Agustin Sánchez'
'Ezequiel M. Vázquez-López'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Free University of Berlin     
      Institute of Chemistry             
      Fabeckstrasse 34-36                     
      D-14195 Berlin         
      Germany                          
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '0049 (0)30 838 52676'
_publ_contact_author_phone       '0049 (0)30 838 54002'
_publ_section_title
;
Controlled Ligand Deprotonation in Lanthanide Chelates with Asymmetric
Semicarbazone/Benzoylhydrazone or Semicarbazone/Thiosemicarbazone
Coordination Spheres
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5738
_journal_page_last               5744
_journal_paper_doi               10.1021/ic050556t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[Ce(HDAPBHPSC)2]2SO4*7EtOH'
_chemical_formula_sum            'C110 H138 Ce2 N24 O21 S'
_chemical_formula_weight         2444.74
_chemical_name_common            '[Ce(HDAPBHPSC)2]2SO4*7EtOH'
_chemical_name_systematic
;
Bis(2,6-diacetylpyridin-benzoylhydrazonato-4-phenylsemicarbazone)-
cerium(III)-sulfate ethanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.067(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.169(5)
_cell_length_b                   20.064(5)
_cell_length_c                   25.288(5)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.188
_cell_measurement_theta_min      2.531
_cell_volume                     11739(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94435
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.16
_diffrn_standards_interval_time  '20sec / frame'
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.846705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1475
_refine_ls_number_reflns         20010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                14854
_reflns_number_total             20010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050556tsi20050411_050949_2.cif
_cod_data_source_block           ce4(l8)2
_cod_database_code               4309361
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.599724(7) 0.979362(8) 0.220024(7) 0.02161(5) Uani 1 1 d . . .
O18 O 0.60574(9) 0.89647(11) 0.14537(9) 0.0331(5) Uani 1 1 d . . .
O28 O 0.67727(9) 1.05045(11) 0.25366(9) 0.0349(6) Uani 1 1 d . . .
O48 O 0.53696(9) 1.07041(11) 0.17715(9) 0.0309(5) Uani 1 1 d . . .
O58 O 0.57151(9) 0.89948(12) 0.28511(9) 0.0396(6) Uani 1 1 d . . .
N1 N 0.49128(10) 0.99546(12) 0.26124(10) 0.0254(6) Uani 1 1 d . . .
N2 N 0.50225(10) 0.91389(12) 0.17882(10) 0.0254(6) Uani 1 1 d . . .
N3 N 0.51010(12) 0.87566(14) 0.13513(11) 0.0290(7) Uani 1 1 d . . .
N4 N 0.58066(11) 1.07392(12) 0.29335(10) 0.0249(6) Uani 1 1 d . . .
N5 N 0.62469(10) 1.12017(12) 0.30523(10) 0.0263(6) Uani 1 1 d . . .
N6 N 0.57225(11) 0.82765(13) 0.07888(10) 0.0295(6) Uani 1 1 d . . .
H6 H 0.5415 0.8107 0.0638 0.035 Uiso 1 1 calc R . .
N31 N 0.70810(10) 0.96375(13) 0.17728(10) 0.0270(6) Uani 1 1 d . . .
N32 N 0.63208(11) 1.04861(13) 0.13045(10) 0.0276(6) Uani 1 1 d . . .
N33 N 0.59216(11) 1.09255(14) 0.10829(12) 0.0324(7) Uani 1 1 d . . .
N34 N 0.67518(11) 0.88761(13) 0.25814(10) 0.0290(6) Uani 1 1 d . . .
N35 N 0.65827(12) 0.84456(13) 0.29745(11) 0.0330(7) Uani 1 1 d . . .
N36 N 0.50572(11) 1.14558(12) 0.11417(10) 0.0272(6) Uani 1 1 d . . .
H36 H 0.5128 1.1609 0.0834 0.033 Uiso 1 1 calc R . .
C2 C 0.44781(13) 0.95318(16) 0.24803(13) 0.0284(7) Uani 1 1 d . . .
C3 C 0.39879(14) 0.94821(18) 0.27747(15) 0.0411(9) Uani 1 1 d . . .
H3 H 0.3693 0.9185 0.2676 0.049 Uiso 1 1 calc R . .
C4 C 0.39481(16) 0.98778(19) 0.32122(17) 0.0506(11) Uani 1 1 d . . .
H4 H 0.3630 0.9844 0.3420 0.061 Uiso 1 1 calc R . .
C5 C 0.43796(15) 1.03236(18) 0.33416(16) 0.0442(10) Uani 1 1 d . . .
H5 H 0.4350 1.0607 0.3630 0.053 Uiso 1 1 calc R . .
C6 C 0.48595(13) 1.03499(15) 0.30403(13) 0.0282(7) Uani 1 1 d . . .
C7 C 0.53377(13) 1.08168(15) 0.31753(12) 0.0271(7) Uani 1 1 d . . .
C8 C 0.52446(15) 1.13438(19) 0.35863(15) 0.0471(10) Uani 1 1 d . . .
H8A H 0.5587 1.1611 0.3635 0.071 Uiso 1 1 calc R . .
H8B H 0.5162 1.1135 0.3915 0.071 Uiso 1 1 calc R . .
H8C H 0.4925 1.1622 0.3470 0.071 Uiso 1 1 calc R . .
C9 C 0.45335(13) 0.91102(16) 0.20055(13) 0.0292(8) Uani 1 1 d . . .
C10 C 0.40363(15) 0.86721(19) 0.18253(15) 0.0468(10) Uani 1 1 d . . .
H10A H 0.4135 0.8428 0.1516 0.070 Uiso 1 1 calc R . .
H10B H 0.3702 0.8943 0.1742 0.070 Uiso 1 1 calc R . .
H10C H 0.3954 0.8366 0.2103 0.070 Uiso 1 1 calc R . .
C11 C 0.62559(13) 0.81033(15) 0.05783(12) 0.0271(7) Uani 1 1 d . . .
C12 C 0.67277(14) 0.85316(16) 0.05866(13) 0.0309(8) Uani 1 1 d . . .
H12 H 0.6705 0.8951 0.0741 0.037 Uiso 1 1 calc R . .
C13 C 0.72295(15) 0.83329(18) 0.03646(13) 0.0378(9) Uani 1 1 d . . .
H13 H 0.7547 0.8617 0.0378 0.045 Uiso 1 1 calc R . .
C14 C 0.72685(16) 0.77203(19) 0.01226(15) 0.0441(9) Uani 1 1 d . . .
H14 H 0.7605 0.7596 -0.0036 0.053 Uiso 1 1 calc R . .
C15 C 0.68047(16) 0.72991(19) 0.01196(15) 0.0478(10) Uani 1 1 d . . .
H15 H 0.6830 0.6881 -0.0036 0.057 Uiso 1 1 calc R . .
C16 C 0.63003(15) 0.74835(17) 0.03437(14) 0.0397(9) Uani 1 1 d . . .
H16 H 0.5989 0.7191 0.0337 0.048 Uiso 1 1 calc R . .
C17 C 0.56542(13) 0.86860(15) 0.12078(12) 0.0256(7) Uani 1 1 d . . .
C21 C 0.72320(13) 1.14648(15) 0.29034(12) 0.0273(7) Uani 1 1 d . . .
C22 C 0.72863(15) 1.19060(17) 0.33248(14) 0.0375(8) Uani 1 1 d . . .
H22 H 0.6994 1.1935 0.3562 0.045 Uiso 1 1 calc R . .
C23 C 0.77748(16) 1.23051(19) 0.33966(15) 0.0468(10) Uani 1 1 d . . .
H23 H 0.7810 1.2595 0.3684 0.056 Uiso 1 1 calc R . .
C24 C 0.82016(16) 1.22731(19) 0.30474(16) 0.0493(10) Uani 1 1 d . . .
H24 H 0.8525 1.2545 0.3095 0.059 Uiso 1 1 calc R . .
C25 C 0.81558(15) 1.18406(19) 0.26250(15) 0.0456(10) Uani 1 1 d . . .
H25 H 0.8448 1.1820 0.2387 0.055 Uiso 1 1 calc R . .
C26 C 0.76730(14) 1.14347(17) 0.25550(14) 0.0368(8) Uani 1 1 d . . .
H26 H 0.7645 1.1139 0.2271 0.044 Uiso 1 1 calc R . .
C27 C 0.67210(13) 1.10207(15) 0.28217(12) 0.0254(7) Uani 1 1 d . . .
Ce2 Ce 0.771426(7) 0.999878(8) 0.593006(7) 0.02201(5) Uani 1 1 d . . .
O78 O 0.85445(9) 0.92398(11) 0.61582(9) 0.0329(5) Uani 1 1 d . . .
O88 O 0.73117(10) 1.08475(11) 0.64657(9) 0.0356(6) Uani 1 1 d . . .
O108 O 0.83223(10) 1.03827(11) 0.51806(9) 0.0365(6) Uani 1 1 d . . .
O118 O 0.68656(9) 0.92994(12) 0.58715(9) 0.0367(6) Uani 1 1 d . . .
N61 N 0.72240(10) 0.98551(12) 0.49182(10) 0.0251(6) Uani 1 1 d . . .
N62 N 0.79460(10) 0.89147(12) 0.53050(10) 0.0240(6) Uani 1 1 d . . .
N63 N 0.83109(11) 0.84495(14) 0.55455(11) 0.0268(6) Uani 1 1 d . . .
N64 N 0.70602(12) 1.09658(13) 0.54846(11) 0.0322(7) Uani 1 1 d . . .
N65 N 0.69486(12) 1.15239(13) 0.57914(12) 0.0364(7) Uani 1 1 d . . .
N66 N 0.90568(11) 0.82737(13) 0.61666(10) 0.0296(6) Uani 1 1 d . . .
H66 H 0.9132 0.7929 0.5980 0.036 Uiso 1 1 calc R . .
N91 N 0.82304(11) 1.02342(13) 0.69573(10) 0.0281(6) Uani 1 1 d . . .
N92 N 0.87312(11) 1.07421(13) 0.61218(11) 0.0305(6) Uani 1 1 d . . .
N93 N 0.90217(13) 1.08990(15) 0.56837(12) 0.0360(7) Uani 1 1 d . . .
N94 N 0.73935(12) 0.93376(13) 0.67792(11) 0.0316(7) Uani 1 1 d . . .
N95 N 0.69981(12) 0.88156(14) 0.66924(11) 0.0365(7) Uani 1 1 d . . .
N96 N 0.91012(12) 1.08186(14) 0.47907(11) 0.0373(7) Uani 1 1 d . . .
H96 H 0.9418 1.1035 0.4857 0.045 Uiso 1 1 calc R . .
C32 C 0.72451(13) 0.99938(17) 0.13556(13) 0.0314(8) Uani 1 1 d . . .
C33 C 0.77842(15) 0.99090(19) 0.11431(16) 0.0459(10) Uani 1 1 d . . .
H33 H 0.7888 1.0161 0.0854 0.055 Uiso 1 1 calc R . .
C34 C 0.81556(16) 0.9448(2) 0.13682(18) 0.0573(12) Uani 1 1 d . . .
H34 H 0.8513 0.9376 0.1228 0.069 Uiso 1 1 calc R . .
C35 C 0.80012(15) 0.9095(2) 0.17973(17) 0.0520(11) Uani 1 1 d . . .
H35 H 0.8253 0.8784 0.1955 0.062 Uiso 1 1 calc R . .
C36 C 0.74606(13) 0.92047(16) 0.19992(13) 0.0317(8) Uani 1 1 d . . .
C37 C 0.72806(14) 0.88149(16) 0.24562(13) 0.0322(8) Uani 1 1 d . . .
C38 C 0.77155(15) 0.83672(19) 0.27440(16) 0.0479(10) Uani 1 1 d . . .
H38A H 0.7537 0.8148 0.3031 0.072 Uiso 1 1 calc R . .
H38B H 0.8036 0.8629 0.2881 0.072 Uiso 1 1 calc R . .
H38C H 0.7850 0.8039 0.2503 0.072 Uiso 1 1 calc R . .
C39 C 0.68255(14) 1.04764(18) 0.11150(13) 0.0349(8) Uani 1 1 d . . .
C40 C 0.69999(17) 1.0928(2) 0.06795(19) 0.0758(16) Uani 1 1 d . . .
H40A H 0.6680 1.1210 0.0571 0.114 Uiso 1 1 calc R . .
H40B H 0.7110 1.0666 0.0384 0.114 Uiso 1 1 calc R . .
H40C H 0.7321 1.1199 0.0805 0.114 Uiso 1 1 calc R . .
C41 C 0.45532(13) 1.16964(15) 0.13724(13) 0.0286(7) Uani 1 1 d . . .
C42 C 0.44456(15) 1.16163(18) 0.19022(14) 0.0400(9) Uani 1 1 d . . .
H42 H 0.4702 1.1376 0.2125 0.048 Uiso 1 1 calc R . .
C43 C 0.39563(17) 1.1895(2) 0.20977(17) 0.0530(11) Uani 1 1 d . . .
H43 H 0.3887 1.1841 0.2454 0.064 Uiso 1 1 calc R . .
C44 C 0.35706(17) 1.22487(19) 0.17807(18) 0.0527(11) Uani 1 1 d . . .
H44 H 0.3245 1.2437 0.1920 0.063 Uiso 1 1 calc R . .
C45 C 0.36710(16) 1.2323(2) 0.12530(17) 0.0513(11) Uani 1 1 d . . .
H45 H 0.3409 1.2558 0.1033 0.062 Uiso 1 1 calc R . .
C46 C 0.41586(15) 1.20501(17) 0.10473(15) 0.0411(9) Uani 1 1 d . . .
H46 H 0.4223 1.2103 0.0690 0.049 Uiso 1 1 calc R . .
C47 C 0.54371(13) 1.10090(15) 0.13577(13) 0.0260(7) Uani 1 1 d . . .
C51 C 0.57718(16) 0.80478(17) 0.34221(13) 0.0371(8) Uani 1 1 d . . .
C52 C 0.60916(18) 0.75437(18) 0.36642(14) 0.0479(10) Uani 1 1 d . . .
H52 H 0.6485 0.7513 0.3612 0.058 Uiso 1 1 calc R . .
C53 C 0.5832(2) 0.7080(2) 0.39853(16) 0.0602(12) Uani 1 1 d . . .
H53 H 0.6051 0.6741 0.4146 0.072 Uiso 1 1 calc R . .
C54 C 0.5253(2) 0.7125(2) 0.40644(17) 0.0672(14) Uani 1 1 d . . .
H54 H 0.5079 0.6817 0.4280 0.081 Uiso 1 1 calc R . .
C55 C 0.4931(2) 0.7621(2) 0.38271(17) 0.0678(13) Uani 1 1 d . . .
H55 H 0.4538 0.7650 0.3881 0.081 Uiso 1 1 calc R . .
C56 C 0.51890(17) 0.8083(2) 0.35046(16) 0.0543(11) Uani 1 1 d . . .
H56 H 0.4966 0.8419 0.3343 0.065 Uiso 1 1 calc R . .
C57 C 0.60360(14) 0.85412(16) 0.30564(13) 0.0313(8) Uani 1 1 d . . .
C62 C 0.72874(13) 0.92902(16) 0.46379(12) 0.0277(7) Uani 1 1 d . . .
C63 C 0.70597(16) 0.92220(18) 0.41218(14) 0.0406(9) Uani 1 1 d . . .
H63 H 0.7096 0.8821 0.3942 0.049 Uiso 1 1 calc R . .
C64 C 0.67801(18) 0.97519(19) 0.38805(15) 0.0504(11) Uani 1 1 d . . .
H64 H 0.6641 0.9721 0.3529 0.060 Uiso 1 1 calc R . .
C65 C 0.67067(17) 1.03295(18) 0.41625(14) 0.0462(10) Uani 1 1 d . . .
H65 H 0.6511 1.0690 0.4007 0.055 Uiso 1 1 calc R . .
C66 C 0.69291(14) 1.03654(16) 0.46842(13) 0.0318(8) Uani 1 1 d . . .
C67 C 0.68330(15) 1.09632(16) 0.50087(14) 0.0340(8) Uani 1 1 d . . .
C68 C 0.64703(17) 1.15154(18) 0.47763(15) 0.0491(10) Uani 1 1 d . . .
H68A H 0.6445 1.1867 0.5032 0.074 Uiso 1 1 calc R . .
H68B H 0.6090 1.1351 0.4681 0.074 Uiso 1 1 calc R . .
H68C H 0.6643 1.1684 0.4466 0.074 Uiso 1 1 calc R . .
C69 C 0.76275(13) 0.87446(15) 0.48942(12) 0.0256(7) Uani 1 1 d . . .
C70 C 0.75872(15) 0.80583(16) 0.46625(14) 0.0393(9) Uani 1 1 d . . .
H70A H 0.7830 0.7761 0.4872 0.059 Uiso 1 1 calc R . .
H70B H 0.7711 0.8068 0.4306 0.059 Uiso 1 1 calc R . .
H70C H 0.7194 0.7906 0.4660 0.059 Uiso 1 1 calc R . .
C71 C 0.93870(14) 0.83568(16) 0.66527(13) 0.0293(8) Uani 1 1 d . . .
C72 C 0.98495(15) 0.79278(18) 0.67468(14) 0.0408(9) Uani 1 1 d . . .
H72 H 0.9949 0.7629 0.6485 0.049 Uiso 1 1 calc R . .
C73 C 1.01633(17) 0.7940(2) 0.72240(15) 0.0506(11) Uani 1 1 d . . .
H73 H 1.0467 0.7643 0.7286 0.061 Uiso 1 1 calc R . .
C74 C 1.00327(16) 0.83874(19) 0.76099(15) 0.0479(10) Uani 1 1 d . . .
H74 H 1.0247 0.8397 0.7931 0.058 Uiso 1 1 calc R . .
C75 C 0.95819(16) 0.88193(19) 0.75142(14) 0.0425(9) Uani 1 1 d . . .
H75 H 0.9492 0.9124 0.7774 0.051 Uiso 1 1 calc R . .
C76 C 0.92566(15) 0.88131(17) 0.70397(13) 0.0363(8) Uani 1 1 d . . .
H76 H 0.8953 0.9112 0.6981 0.044 Uiso 1 1 calc R . .
C77 C 0.86375(13) 0.86843(15) 0.59698(12) 0.0246(7) Uani 1 1 d . . .
C81 C 0.70173(14) 1.19348(16) 0.66811(14) 0.0350(8) Uani 1 1 d . . .
C82 C 0.72381(15) 1.18525(18) 0.71965(15) 0.0415(9) Uani 1 1 d . . .
H82 H 0.7435 1.1462 0.7289 0.050 Uiso 1 1 calc R . .
C83 C 0.71711(18) 1.2340(2) 0.75772(17) 0.0534(11) Uani 1 1 d . . .
H83 H 0.7327 1.2281 0.7921 0.064 Uiso 1 1 calc R . .
C84 C 0.6873(2) 1.2908(2) 0.7440(2) 0.0716(14) Uani 1 1 d . . .
H84 H 0.6821 1.3235 0.7694 0.086 Uiso 1 1 calc R . .
C85 C 0.6651(2) 1.2998(2) 0.6934(2) 0.0780(15) Uani 1 1 d . . .
H85 H 0.6448 1.3386 0.6847 0.094 Uiso 1 1 calc R . .
C86 C 0.67245(18) 1.25211(19) 0.65481(18) 0.0563(11) Uani 1 1 d . . .
H86 H 0.6579 1.2592 0.6203 0.068 Uiso 1 1 calc R . .
C87 C 0.71014(13) 1.13959(16) 0.62884(13) 0.0284(7) Uani 1 1 d . . .
C92 C 0.86522(14) 1.06867(16) 0.70419(13) 0.0320(8) Uani 1 1 d . . .
C93 C 0.87902(17) 1.0947(2) 0.75393(15) 0.0501(10) Uani 1 1 d . . .
H93 H 0.9088 1.1255 0.7589 0.060 Uiso 1 1 calc R . .
C94 C 0.84796(19) 1.0745(2) 0.79601(16) 0.0595(12) Uani 1 1 d . . .
H94 H 0.8562 1.0918 0.8297 0.071 Uiso 1 1 calc R . .
C95 C 0.80470(18) 1.02844(19) 0.78764(15) 0.0487(10) Uani 1 1 d . . .
H95 H 0.7833 1.0142 0.8156 0.058 Uiso 1 1 calc R . .
C96 C 0.79316(15) 1.00333(16) 0.73698(13) 0.0335(8) Uani 1 1 d . . .
C97 C 0.74797(15) 0.95250(17) 0.72644(14) 0.0363(8) Uani 1 1 d . . .
C98 C 0.71480(19) 0.9261(2) 0.77082(15) 0.0619(13) Uani 1 1 d . . .
H98A H 0.6873 0.8936 0.7574 0.093 Uiso 1 1 calc R . .
H98B H 0.6948 0.9620 0.7870 0.093 Uiso 1 1 calc R . .
H98C H 0.7409 0.9056 0.7967 0.093 Uiso 1 1 calc R . .
C99 C 0.89718(14) 1.08842(16) 0.65779(14) 0.0325(8) Uani 1 1 d . . .
C100 C 0.95553(15) 1.1212(2) 0.66564(16) 0.0514(11) Uani 1 1 d . . .
H10D H 0.9704 1.1308 0.6318 0.077 Uiso 1 1 calc R . .
H10E H 0.9816 1.0917 0.6850 0.077 Uiso 1 1 calc R . .
H10F H 0.9518 1.1618 0.6852 0.077 Uiso 1 1 calc R . .
C101 C 0.89677(16) 1.06456(17) 0.42534(14) 0.0398(9) Uani 1 1 d . . .
C102 C 0.94337(19) 1.0629(2) 0.39265(16) 0.0544(11) Uani 1 1 d . . .
H102 H 0.9805 1.0728 0.4062 0.065 Uiso 1 1 calc R . .
C103 C 0.9337(2) 1.0464(2) 0.33972(19) 0.0675(13) Uani 1 1 d . . .
H103 H 0.9646 1.0454 0.3177 0.081 Uiso 1 1 calc R . .
C104 C 0.8792(2) 1.0315(2) 0.31957(18) 0.0646(12) Uani 1 1 d . . .
H104 H 0.8730 1.0199 0.2841 0.077 Uiso 1 1 calc R . .
C105 C 0.8335(2) 1.0339(2) 0.35215(17) 0.0584(11) Uani 1 1 d . . .
H105 H 0.7965 1.0242 0.3384 0.070 Uiso 1 1 calc R . .
C106 C 0.84187(17) 1.0506(2) 0.40512(16) 0.0492(10) Uani 1 1 d . . .
H106 H 0.8107 1.0523 0.4268 0.059 Uiso 1 1 calc R . .
C107 C 0.87832(14) 1.06793(15) 0.52078(14) 0.0309(8) Uani 1 1 d . . .
C111 C 0.63725(14) 0.82852(17) 0.60441(15) 0.0360(8) Uani 1 1 d . . .
C112 C 0.61005(17) 0.8300(2) 0.55467(16) 0.0524(11) Uani 1 1 d . . .
H112 H 0.6179 0.8643 0.5313 0.063 Uiso 1 1 calc R . .
C113 C 0.57069(19) 0.7801(2) 0.53929(19) 0.0686(14) Uani 1 1 d . . .
H113 H 0.5522 0.7811 0.5058 0.082 Uiso 1 1 calc R . .
C114 C 0.55940(19) 0.7293(2) 0.5739(2) 0.0684(14) Uani 1 1 d . . .
H114 H 0.5332 0.6960 0.5638 0.082 Uiso 1 1 calc R . .
C115 C 0.58655(17) 0.72781(19) 0.6230(2) 0.0582(12) Uani 1 1 d . . .
H115 H 0.5789 0.6934 0.6462 0.070 Uiso 1 1 calc R . .
C116 C 0.62548(15) 0.77714(17) 0.63830(16) 0.0434(9) Uani 1 1 d . . .
H116 H 0.6439 0.7757 0.6719 0.052 Uiso 1 1 calc R . .
C117 C 0.67802(13) 0.88384(16) 0.62072(14) 0.0296(8) Uani 1 1 d . . .
O121 O 0.89623(12) 0.75961(13) 0.20469(12) 0.0637(8) Uani 1 1 d . . .
H121 H 0.8854 0.7208 0.2021 0.096 Uiso 1 1 calc R . .
C122 C 0.9349(3) 0.7662(3) 0.2485(2) 0.098(2) Uani 1 1 d . . .
H12A H 0.9474 0.8123 0.2511 0.118 Uiso 1 1 calc R . .
H12B H 0.9688 0.7392 0.2428 0.118 Uiso 1 1 calc R . .
C123 C 0.9112(2) 0.7466(3) 0.2981(2) 0.102(2) Uani 1 1 d . . .
H12C H 0.9401 0.7522 0.3265 0.153 Uiso 1 1 calc R . .
H12D H 0.8996 0.7008 0.2962 0.153 Uiso 1 1 calc R . .
H12E H 0.8783 0.7740 0.3046 0.153 Uiso 1 1 calc R . .
O131 O 0.89444(11) 0.54303(12) 0.57412(10) 0.0507(7) Uani 1 1 d . . .
H131 H 0.8988 0.5715 0.5514 0.076 Uiso 1 1 calc R . .
C132 C 0.93653(18) 0.49214(18) 0.56965(16) 0.0494(10) Uani 1 1 d . . .
H13A H 0.9317 0.4593 0.5972 0.059 Uiso 1 1 calc R . .
H13B H 0.9747 0.5115 0.5754 0.059 Uiso 1 1 calc R . .
C133 C 0.93292(17) 0.4578(2) 0.51700(16) 0.0547(11) Uani 1 1 d . . .
H13C H 0.9621 0.4238 0.5165 0.082 Uiso 1 1 calc R . .
H13D H 0.9389 0.4897 0.4895 0.082 Uiso 1 1 calc R . .
H13E H 0.8954 0.4379 0.5113 0.082 Uiso 1 1 calc R . .
O141 O 0.92075(12) 0.83570(13) 0.11972(11) 0.0575(8) Uani 1 1 d . . .
H141 H 0.9166 0.8101 0.1445 0.086 Uiso 1 1 calc R . .
C142 C 0.8987(2) 0.8057(2) 0.07213(19) 0.0691(14) Uani 1 1 d . . .
H14A H 0.8581 0.7952 0.0749 0.083 Uiso 1 1 calc R . .
H14B H 0.9192 0.7645 0.0662 0.083 Uiso 1 1 calc R . .
C143 C 0.9057(2) 0.8518(3) 0.0271(2) 0.0842(16) Uani 1 1 d . . .
H14C H 0.8908 0.8311 -0.0051 0.126 Uiso 1 1 calc R . .
H14D H 0.9460 0.8617 0.0243 0.126 Uiso 1 1 calc R . .
H14E H 0.8849 0.8922 0.0329 0.126 Uiso 1 1 calc R . .
O151 O 0.99296(10) 0.85734(12) 0.46462(11) 0.0510(7) Uani 1 1 d . . .
H151 H 0.9851 0.8177 0.4670 0.076 Uiso 1 1 calc R . .
C152 C 0.94103(19) 0.8955(2) 0.4628(2) 0.0638(13) Uani 1 1 d . . .
H15A H 0.9507 0.9425 0.4606 0.077 Uiso 1 1 calc R . .
H15B H 0.9215 0.8886 0.4953 0.077 Uiso 1 1 calc R . .
C153 C 0.90118(19) 0.8775(2) 0.4169(2) 0.0780(16) Uani 1 1 d . . .
H15C H 0.8670 0.9045 0.4172 0.117 Uiso 1 1 calc R . .
H15D H 0.8907 0.8313 0.4193 0.117 Uiso 1 1 calc R . .
H15E H 0.9201 0.8850 0.3846 0.117 Uiso 1 1 calc R . .
O161 O 0.63816(19) 0.5450(2) 0.47770(15) 0.1152(15) Uani 1 1 d . . .
H161 H 0.6633 0.5557 0.5002 0.173 Uiso 1 1 calc R . .
C162 C 0.5840(3) 0.5605(3) 0.4957(2) 0.0929(17) Uani 1 1 d . . .
H16A H 0.5546 0.5475 0.4689 0.112 Uiso 1 1 calc R . .
H16B H 0.5814 0.6084 0.5002 0.112 Uiso 1 1 calc R . .
C163 C 0.5717(2) 0.5285(3) 0.5453(2) 0.1014(19) Uani 1 1 d . . .
H16C H 0.5340 0.5415 0.5554 0.152 Uiso 1 1 calc R . .
H16D H 0.6001 0.5418 0.5723 0.152 Uiso 1 1 calc R . .
H16E H 0.5730 0.4810 0.5410 0.152 Uiso 1 1 calc R . .
C173 C 0.7663(3) 0.6790(4) 0.5937(3) 0.142(3) Uani 1 1 d . B .
H17A H 0.7607 0.6635 0.6290 0.214 Uiso 1 1 calc R . .
H17B H 0.7654 0.7268 0.5932 0.214 Uiso 1 1 calc R . .
H17C H 0.8030 0.6637 0.5827 0.214 Uiso 1 1 calc R . .
C172 C 0.7247(3) 0.6555(4) 0.5612(3) 0.132(3) Uani 1 1 d . . .
H17D H 0.7248 0.6831 0.5298 0.159 Uiso 1 1 calc R A 1
H17E H 0.6888 0.6652 0.5778 0.159 Uiso 1 1 calc R A 1
O171 O 0.7194(5) 0.5876(6) 0.5425(4) 0.094(4) Uani 0.50 1 d P B 1
H171 H 0.6903 0.5841 0.5227 0.141 Uiso 0.50 1 calc PR B 1
O172 O 0.7076(5) 0.5891(6) 0.5737(4) 0.091(4) Uani 0.50 1 d P B 2
H172 H 0.6814 0.5772 0.5528 0.136 Uiso 0.50 1 calc PR B 2
C183 C 0.7215(2) 0.4131(2) 0.58027(19) 0.0787(15) Uani 1 1 d . . .
H18A H 0.7186 0.3675 0.5688 0.118 Uiso 1 1 calc R . .
H18B H 0.6998 0.4410 0.5556 0.118 Uiso 1 1 calc R . .
H18C H 0.7063 0.4172 0.6147 0.118 Uiso 1 1 calc R . .
C182 C 0.7837(2) 0.4342(2) 0.5829(2) 0.0766(15) Uani 1 1 d . . .
H18A H 0.8058 0.4056 0.6073 0.092 Uiso 1 1 calc R . .
H18B H 0.7992 0.4295 0.5482 0.092 Uiso 1 1 calc R . .
O181 O 0.78928(14) 0.50171(14) 0.59997(12) 0.0637(8) Uani 1 1 d . . .
H181 H 0.7704 0.5259 0.5794 0.095 Uiso 1 1 calc R . .
O191 O 0.00673(15) 0.90506(19) 0.17240(18) 0.1116(15) Uani 1 1 d . . .
H191 H -0.0114 0.8897 0.1464 0.167 Uiso 1 1 calc R . .
C192 C -0.0272(3) 0.9602(3) 0.1954(2) 0.0885(17) Uani 1 1 d . . .
H19A H -0.0646 0.9443 0.2056 0.106 Uiso 1 1 calc R . .
H19B H -0.0066 0.9792 0.2262 0.106 Uiso 1 1 calc R . .
C193 C -0.0339(4) 1.0092(3) 0.1527(3) 0.142(3) Uani 1 1 d . . .
H19C H -0.0553 1.0468 0.1646 0.213 Uiso 1 1 calc R . .
H19D H -0.0543 0.9893 0.1226 0.213 Uiso 1 1 calc R . .
H19E H 0.0035 1.0237 0.1429 0.213 Uiso 1 1 calc R . .
O201 O 0.5173(16) 0.9357(17) 0.4839(12) 0.44(2) Uani 0.50 1 d P C 1
H201 H 0.5420 0.9646 0.4813 0.661 Uiso 0.50 1 calc PR C 1
C202 C 0.4743(17) 0.953(3) 0.4627(12) 0.53(5) Uani 0.50 1 d P C 1
H20A H 0.4541 0.9107 0.4626 0.636 Uiso 0.50 1 calc PR C 1
H20B H 0.4877 0.9564 0.4271 0.636 Uiso 0.50 1 calc PR C 1
C203 C 0.4262(4) 0.9947(5) 0.4561(4) 0.069(3) Uani 0.50 1 d P C 1
H20C H 0.3954 0.9711 0.4374 0.103 Uiso 0.50 1 calc PR C 1
H20D H 0.4362 1.0334 0.4362 0.103 Uiso 0.50 1 calc PR C 1
H20E H 0.4140 1.0082 0.4902 0.103 Uiso 0.50 1 calc PR C 1
O211 O 0.5418(6) 1.0008(8) 0.4387(5) 0.191(6) Uani 0.50 1 d P D 2
H211 H 0.5356 1.0129 0.4689 0.287 Uiso 0.50 1 calc PR D 2
C212 C 0.5250(6) 0.9391(5) 0.4321(5) 0.085(4) Uani 0.50 1 d P D 2
H21A H 0.5475 0.9111 0.4567 0.102 Uiso 0.50 1 calc PR D 2
H21B H 0.5331 0.9251 0.3966 0.102 Uiso 0.50 1 calc PR D 2
C213 C 0.4584(6) 0.9275(6) 0.4406(5) 0.090(4) Uani 0.50 1 d P D 2
H21C H 0.4486 0.8820 0.4326 0.135 Uiso 0.50 1 calc PR D 2
H21D H 0.4357 0.9565 0.4176 0.135 Uiso 0.50 1 calc PR D 2
H21E H 0.4506 0.9370 0.4768 0.135 Uiso 0.50 1 calc PR D 2
S S 0.92963(3) 0.70274(4) 0.51015(3) 0.02512(18) Uani 1 1 d . . .
O2 O 0.94567(11) 0.70959(11) 0.56694(9) 0.0414(6) Uani 1 1 d . . .
O3 O 0.91928(10) 0.63187(10) 0.49730(9) 0.0354(6) Uani 1 1 d . . .
O4 O 0.87845(10) 0.74213(12) 0.49713(9) 0.0412(6) Uani 1 1 d . . .
O5 O 0.97807(11) 0.72522(12) 0.47958(11) 0.0496(7) Uani 1 1 d . . .
H63N H 0.8420(13) 0.8119(16) 0.5380(12) 0.024(9) Uiso 1 1 d . . .
H3N H 0.4851(14) 0.8574(16) 0.1181(13) 0.026(9) Uiso 1 1 d . . .
H33N H 0.5941(13) 1.1104(15) 0.0751(13) 0.025(9) Uiso 1 1 d . . .
H93N H 0.9314(15) 1.1085(17) 0.5701(13) 0.031(10) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 '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'
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
O58 Ce1 O28 112.09(8) . . ?
O58 Ce1 O18 95.76(8) . . ?
O28 Ce1 O18 125.66(7) . . ?
O58 Ce1 O48 126.79(7) . . ?
O28 Ce1 O48 97.11(8) . . ?
O18 Ce1 O48 101.99(7) . . ?
O58 Ce1 N34 59.60(8) . . ?
O28 Ce1 N34 79.65(8) . . ?
O18 Ce1 N34 75.86(8) . . ?
O48 Ce1 N34 173.59(7) . . ?
O58 Ce1 N4 86.45(8) . . ?
O28 Ce1 N4 59.32(7) . . ?
O18 Ce1 N4 172.60(7) . . ?
O48 Ce1 N4 71.19(7) . . ?
N34 Ce1 N4 111.23(8) . . ?
O58 Ce1 N2 72.31(8) . . ?
O28 Ce1 N2 172.08(7) . . ?
O18 Ce1 N2 58.84(7) . . ?
O48 Ce1 N2 75.16(7) . . ?
N34 Ce1 N2 108.22(8) . . ?
N4 Ce1 N2 115.53(7) . . ?
O58 Ce1 N1 62.60(7) . . ?
O28 Ce1 N1 117.93(7) . . ?
O18 Ce1 N1 116.26(7) . . ?
O48 Ce1 N1 64.53(7) . . ?
N34 Ce1 N1 121.86(8) . . ?
N4 Ce1 N1 58.63(7) . . ?
N2 Ce1 N1 57.49(8) . . ?
O58 Ce1 N32 167.91(8) . . ?
O28 Ce1 N32 76.39(8) . . ?
O18 Ce1 N32 72.15(8) . . ?
O48 Ce1 N32 57.92(7) . . ?
N34 Ce1 N32 115.77(8) . . ?
N4 Ce1 N32 105.53(8) . . ?
N2 Ce1 N32 100.36(7) . . ?
N1 Ce1 N32 122.10(7) . . ?
O58 Ce1 N31 118.01(8) . . ?
O28 Ce1 N31 62.39(7) . . ?
O18 Ce1 N31 63.38(7) . . ?
O48 Ce1 N31 114.81(7) . . ?
N34 Ce1 N31 58.80(8) . . ?
N4 Ce1 N31 121.66(7) . . ?
N2 Ce1 N31 122.10(7) . . ?
N1 Ce1 N31 179.24(7) . . ?
N32 Ce1 N31 57.20(7) . . ?
C17 O18 Ce1 127.4(2) . . ?
C27 O28 Ce1 126.19(19) . . ?
C47 O48 Ce1 128.7(2) . . ?
C57 O58 Ce1 125.6(2) . . ?
C2 N1 C6 118.0(3) . . ?
C2 N1 Ce1 120.8(2) . . ?
C6 N1 Ce1 119.29(19) . . ?
C9 N2 N3 118.6(3) . . ?
C9 N2 Ce1 125.4(2) . . ?
N3 N2 Ce1 115.47(18) . . ?
C17 N3 N2 116.3(3) . . ?
C7 N4 N5 116.3(3) . . ?
C7 N4 Ce1 125.8(2) . . ?
N5 N4 Ce1 117.91(17) . . ?
C27 N5 N4 109.7(2) . . ?
C17 N6 C11 125.7(3) . . ?
C36 N31 C32 118.1(3) . . ?
C36 N31 Ce1 119.2(2) . . ?
C32 N31 Ce1 122.6(2) . . ?
C39 N32 N33 117.6(3) . . ?
C39 N32 Ce1 125.6(2) . . ?
N33 N32 Ce1 116.45(18) . . ?
C47 N33 N32 115.2(3) . . ?
C37 N34 N35 115.2(3) . . ?
C37 N34 Ce1 126.0(2) . . ?
N35 N34 Ce1 118.73(18) . . ?
C57 N35 N34 109.6(3) . . ?
C47 N36 C41 126.4(3) . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 C9 117.8(3) . . ?
C3 C2 C9 120.1(3) . . ?
C4 C3 C2 118.8(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 119.5(3) . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 C7 117.2(3) . . ?
C5 C6 C7 120.8(3) . . ?
N4 C7 C6 117.1(3) . . ?
N4 C7 C8 124.7(3) . . ?
C6 C7 C8 118.1(3) . . ?
N2 C9 C2 115.9(3) . . ?
N2 C9 C10 125.2(3) . . ?
C2 C9 C10 118.9(3) . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 N6 117.9(3) . . ?
C12 C11 N6 123.0(3) . . ?
C13 C12 C11 119.7(3) . . ?
C14 C13 C12 121.1(3) . . ?
C15 C14 C13 118.9(3) . . ?
C14 C15 C16 121.1(4) . . ?
C15 C16 C11 120.2(3) . . ?
O18 C17 N6 123.6(3) . . ?
O18 C17 N3 121.3(3) . . ?
N6 C17 N3 115.0(3) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C27 119.6(3) . . ?
C22 C21 C27 121.9(3) . . ?
C21 C22 C23 120.5(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.3(3) . . ?
C24 C25 C26 119.8(4) . . ?
C21 C26 C25 120.7(3) . . ?
O28 C27 N5 125.4(3) . . ?
O28 C27 C21 117.9(3) . . ?
N5 C27 C21 116.6(3) . . ?
O88 Ce2 O118 96.17(8) . . ?
O88 Ce2 O78 128.41(7) . . ?
O118 Ce2 O78 105.94(8) . . ?
O88 Ce2 O108 117.02(8) . . ?
O118 Ce2 O108 127.79(7) . . ?
O78 Ce2 O108 84.62(8) . . ?
O88 Ce2 N94 76.37(8) . . ?
O118 Ce2 N94 59.89(8) . . ?
O78 Ce2 N94 75.80(8) . . ?
O108 Ce2 N94 160.42(8) . . ?
O88 Ce2 N64 59.56(8) . . ?
O118 Ce2 N64 87.40(8) . . ?
O78 Ce2 N64 162.25(8) . . ?
O108 Ce2 N64 77.88(8) . . ?
N94 Ce2 N64 121.66(8) . . ?
O88 Ce2 N61 116.44(7) . . ?
O118 Ce2 N61 65.71(7) . . ?
O78 Ce2 N61 115.12(7) . . ?
O108 Ce2 N61 63.71(7) . . ?
N94 Ce2 N61 125.24(8) . . ?
N64 Ce2 N61 59.27(8) . . ?
O88 Ce2 N62 167.98(8) . . ?
O118 Ce2 N62 71.90(8) . . ?
O78 Ce2 N62 58.69(7) . . ?
O108 Ce2 N62 71.27(7) . . ?
N94 Ce2 N62 98.08(8) . . ?
N64 Ce2 N62 117.01(8) . . ?
N61 Ce2 N62 57.94(7) . . ?
O88 Ce2 N92 82.72(8) . . ?
O118 Ce2 N92 172.93(8) . . ?
O78 Ce2 N92 69.83(8) . . ?
O108 Ce2 N92 58.28(8) . . ?
N94 Ce2 N92 113.14(8) . . ?
N64 Ce2 N92 97.97(8) . . ?
N61 Ce2 N92 121.04(8) . . ?
N62 Ce2 N92 109.30(8) . . ?
O88 Ce2 N91 61.47(7) . . ?
O118 Ce2 N91 117.03(7) . . ?
O78 Ce2 N91 66.96(7) . . ?
O108 Ce2 N91 114.12(8) . . ?
N94 Ce2 N91 57.83(8) . . ?
N64 Ce2 N91 117.78(8) . . ?
N61 Ce2 N91 176.33(7) . . ?
N62 Ce2 N91 124.74(7) . . ?
N92 Ce2 N91 56.33(8) . . ?
C77 O78 Ce2 127.54(19) . . ?
C87 O88 Ce2 124.6(2) . . ?
C107 O108 Ce2 128.6(2) . . ?
C117 O118 Ce2 122.3(2) . . ?
C62 N61 C66 118.3(3) . . ?
C62 N61 Ce2 121.61(19) . . ?
C66 N61 Ce2 120.1(2) . . ?
C69 N62 N63 119.2(3) . . ?
C69 N62 Ce2 123.41(19) . . ?
N63 N62 Ce2 114.50(18) . . ?
C77 N63 N62 114.5(3) . . ?
C67 N64 N65 116.4(3) . . ?
C67 N64 Ce2 125.8(2) . . ?
N65 N64 Ce2 117.79(19) . . ?
C87 N65 N64 109.1(3) . . ?
C77 N66 C71 126.2(3) . . ?
C92 N91 C96 118.7(3) . . ?
C92 N91 Ce2 121.7(2) . . ?
C96 N91 Ce2 116.8(2) . . ?
C99 N92 N93 117.9(3) . . ?
C99 N92 Ce2 126.3(2) . . ?
N93 N92 Ce2 115.4(2) . . ?
N92 N93 C107 116.5(3) . . ?
C97 N94 N95 115.7(3) . . ?
C97 N94 Ce2 125.9(2) . . ?
N95 N94 Ce2 117.02(19) . . ?
C117 N95 N94 109.8(3) . . ?
C107 N96 C101 126.7(3) . . ?
N31 C32 C33 122.2(3) . . ?
N31 C32 C39 117.6(3) . . ?
C33 C32 C39 120.2(3) . . ?
C34 C33 C32 118.6(4) . . ?
C35 C34 C33 119.9(4) . . ?
C34 C35 C36 119.4(4) . . ?
N31 C36 C35 121.7(3) . . ?
N31 C36 C37 118.1(3) . . ?
C35 C36 C37 120.1(3) . . ?
N34 C37 C36 117.1(3) . . ?
N34 C37 C38 123.9(3) . . ?
C36 C37 C38 119.0(3) . . ?
N32 C39 C32 116.5(3) . . ?
N32 C39 C40 123.4(3) . . ?
C32 C39 C40 120.1(3) . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 N36 123.6(3) . . ?
C46 C41 N36 117.4(3) . . ?
C43 C42 C41 119.6(3) . . ?
C44 C43 C42 121.6(4) . . ?
C43 C44 C45 119.1(4) . . ?
C44 C45 C46 120.5(4) . . ?
C45 C46 C41 120.3(4) . . ?
O48 C47 N36 124.4(3) . . ?
O48 C47 N33 121.3(3) . . ?
N36 C47 N33 114.4(3) . . ?
C52 C51 C56 118.6(3) . . ?
C52 C51 C57 121.9(3) . . ?
C56 C51 C57 119.5(3) . . ?
C51 C52 C53 120.7(4) . . ?
C54 C53 C52 119.9(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 120.2(4) . . ?
C51 C56 C55 120.6(4) . . ?
O58 C57 N35 126.3(3) . . ?
O58 C57 C51 118.3(3) . . ?
N35 C57 C51 115.4(3) . . ?
N61 C62 C63 122.0(3) . . ?
N61 C62 C69 117.5(3) . . ?
C63 C62 C69 120.4(3) . . ?
C64 C63 C62 119.3(3) . . ?
C63 C64 C65 119.4(3) . . ?
C64 C65 C66 119.0(3) . . ?
N61 C66 C65 122.0(3) . . ?
N61 C66 C67 117.4(3) . . ?
C65 C66 C67 120.6(3) . . ?
N64 C67 C66 117.2(3) . . ?
N64 C67 C68 124.0(3) . . ?
C66 C67 C68 118.9(3) . . ?
N62 C69 C62 115.2(3) . . ?
N62 C69 C70 125.5(3) . . ?
C62 C69 C70 119.3(3) . . ?
C72 C71 C76 119.0(3) . . ?
C72 C71 N66 116.8(3) . . ?
C76 C71 N66 124.1(3) . . ?
C73 C72 C71 120.5(3) . . ?
C74 C73 C72 120.7(3) . . ?
C73 C74 C75 118.9(3) . . ?
C74 C75 C76 121.6(3) . . ?
C75 C76 C71 119.3(3) . . ?
O78 C77 N66 123.1(3) . . ?
O78 C77 N63 120.9(3) . . ?
N66 C77 N63 116.0(3) . . ?
C82 C81 C86 118.7(3) . . ?
C82 C81 C87 119.1(3) . . ?
C86 C81 C87 122.2(3) . . ?
C81 C82 C83 121.3(4) . . ?
C84 C83 C82 119.1(4) . . ?
C85 C84 C83 120.5(4) . . ?
C84 C85 C86 121.0(4) . . ?
C85 C86 C81 119.5(4) . . ?
O88 C87 N65 125.7(3) . . ?
O88 C87 C81 117.0(3) . . ?
N65 C87 C81 117.3(3) . . ?
N91 C92 C93 122.1(3) . . ?
N91 C92 C99 116.6(3) . . ?
C93 C92 C99 121.3(3) . . ?
C94 C93 C92 119.1(3) . . ?
C95 C94 C93 119.2(4) . . ?
C94 C95 C96 119.3(4) . . ?
N91 C96 C95 121.7(3) . . ?
N91 C96 C97 117.2(3) . . ?
C95 C96 C97 121.1(3) . . ?
N94 C97 C96 116.5(3) . . ?
N94 C97 C98 123.6(3) . . ?
C96 C97 C98 119.9(3) . . ?
N92 C99 C92 116.2(3) . . ?
N92 C99 C100 123.9(3) . . ?
C92 C99 C100 119.8(3) . . ?
C106 C101 C102 120.3(4) . . ?
C106 C101 N96 123.8(3) . . ?
C102 C101 N96 115.9(4) . . ?
C103 C102 C101 119.2(4) . . ?
C104 C103 C102 120.6(4) . . ?
C103 C104 C105 119.5(4) . . ?
C104 C105 C106 121.1(4) . . ?
C101 C106 C105 119.2(4) . . ?
O108 C107 N96 124.8(3) . . ?
O108 C107 N93 121.1(3) . . ?
N96 C107 N93 114.1(3) . . ?
C112 C111 C116 119.3(3) . . ?
C112 C111 C117 119.0(3) . . ?
C116 C111 C117 121.7(3) . . ?
C111 C112 C113 119.9(4) . . ?
C114 C113 C112 119.8(4) . . ?
C115 C114 C113 120.1(4) . . ?
C114 C115 C116 120.2(4) . . ?
C111 C116 C115 120.7(4) . . ?
O118 C117 N95 125.8(3) . . ?
O118 C117 C111 118.0(3) . . ?
N95 C117 C111 116.1(3) . . ?
O121 C122 C123 113.9(5) . . ?
O131 C132 C133 113.3(3) . . ?
O141 C142 C143 109.8(4) . . ?
O151 C152 C153 112.5(4) . . ?
O161 C162 C163 113.9(5) . . ?
C173 C172 O172 113.3(9) . . ?
C173 C172 O171 125.9(8) . . ?
O172 C172 O171 34.4(5) . . ?
O181 C182 C183 110.7(4) . . ?
C193 C192 O191 104.3(6) . . ?
O201 C202 C203 154(6) . . ?
O211 C212 C213 114.1(12) . . ?
O4 S O5 110.63(16) . . ?
O4 S O2 109.39(13) . . ?
O5 S O2 108.99(16) . . ?
O4 S O3 110.76(14) . . ?
O5 S O3 107.47(14) . . ?
O2 S O3 109.56(13) . . ?
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 O58 2.413(2) . ?
Ce1 O28 2.413(2) . ?
Ce1 O18 2.525(2) . ?
Ce1 O48 2.541(2) . ?
Ce1 N34 2.682(3) . ?
Ce1 N4 2.706(3) . ?
Ce1 N2 2.768(2) . ?
Ce1 N1 2.790(2) . ?
Ce1 N32 2.794(3) . ?
Ce1 N31 2.804(3) . ?
O18 C17 1.229(4) . ?
O28 C27 1.271(4) . ?
O48 C47 1.229(4) . ?
O58 C57 1.269(4) . ?
N1 C2 1.345(4) . ?
N1 C6 1.353(4) . ?
N2 C9 1.287(4) . ?
N2 N3 1.365(4) . ?
N3 C17 1.358(4) . ?
N4 C7 1.284(4) . ?
N4 N5 1.400(3) . ?
N5 C27 1.322(4) . ?
N6 C17 1.357(4) . ?
N6 C11 1.415(4) . ?
N31 C36 1.342(4) . ?
N31 C32 1.346(4) . ?
N32 C39 1.287(4) . ?
N32 N33 1.375(4) . ?
N33 C47 1.362(4) . ?
N34 C37 1.288(4) . ?
N34 N35 1.389(4) . ?
N35 C57 1.309(4) . ?
N36 C47 1.351(4) . ?
N36 C41 1.418(4) . ?
C2 C3 1.395(4) . ?
C2 C9 1.480(4) . ?
C3 C4 1.369(5) . ?
C4 C5 1.368(5) . ?
C5 C6 1.382(4) . ?
C6 C7 1.477(4) . ?
C7 C8 1.506(4) . ?
C9 C10 1.500(4) . ?
C11 C16 1.384(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.377(5) . ?
C13 C14 1.378(5) . ?
C14 C15 1.367(5) . ?
C15 C16 1.376(5) . ?
C21 C26 1.386(4) . ?
C21 C22 1.386(4) . ?
C21 C27 1.487(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.362(5) . ?
C24 C25 1.376(5) . ?
C25 C26 1.387(5) . ?
Ce2 O88 2.396(2) . ?
Ce2 O118 2.414(2) . ?
Ce2 O78 2.497(2) . ?
Ce2 O108 2.541(2) . ?
Ce2 N94 2.663(3) . ?
Ce2 N64 2.673(3) . ?
Ce2 N61 2.759(3) . ?
Ce2 N62 2.758(2) . ?
Ce2 N92 2.809(3) . ?
Ce2 N91 2.840(3) . ?
O78 C77 1.236(4) . ?
O88 C87 1.275(4) . ?
O108 C107 1.221(4) . ?
O118 C117 1.278(4) . ?
N61 C62 1.349(4) . ?
N61 C66 1.350(4) . ?
N62 C69 1.288(4) . ?
N62 N63 1.379(3) . ?
N63 C77 1.364(4) . ?
N64 C67 1.288(4) . ?
N64 N65 1.394(4) . ?
N65 C87 1.313(4) . ?
N66 C77 1.348(4) . ?
N66 C71 1.423(4) . ?
N91 C92 1.343(4) . ?
N91 C96 1.344(4) . ?
N92 C99 1.286(4) . ?
N92 N93 1.364(4) . ?
N93 C107 1.370(4) . ?
N94 C97 1.289(4) . ?
N94 N95 1.401(4) . ?
N95 C117 1.302(4) . ?
N96 C107 1.348(4) . ?
N96 C101 1.420(4) . ?
C32 C33 1.396(5) . ?
C32 C39 1.480(5) . ?
C33 C34 1.367(5) . ?
C34 C35 1.359(5) . ?
C35 C36 1.395(5) . ?
C36 C37 1.474(5) . ?
C37 C38 1.508(4) . ?
C39 C40 1.498(5) . ?
C41 C42 1.385(5) . ?
C41 C46 1.391(5) . ?
C42 C43 1.379(5) . ?
C43 C44 1.367(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.381(5) . ?
C51 C52 1.378(5) . ?
C51 C56 1.379(5) . ?
C51 C57 1.507(5) . ?
C52 C53 1.392(5) . ?
C53 C54 1.371(6) . ?
C54 C55 1.362(6) . ?
C55 C56 1.390(5) . ?
C62 C63 1.388(4) . ?
C62 C69 1.478(4) . ?
C63 C64 1.371(5) . ?
C64 C65 1.376(5) . ?
C65 C66 1.392(5) . ?
C66 C67 1.477(5) . ?
C67 C68 1.492(4) . ?
C69 C70 1.498(4) . ?
C71 C72 1.385(4) . ?
C71 C76 1.385(4) . ?
C72 C73 1.375(5) . ?
C73 C74 1.371(5) . ?
C74 C75 1.369(5) . ?
C75 C76 1.383(5) . ?
C81 C82 1.384(5) . ?
C81 C86 1.390(5) . ?
C81 C87 1.488(4) . ?
C82 C83 1.387(5) . ?
C83 C84 1.367(6) . ?
C84 C85 1.367(7) . ?
C85 C86 1.383(6) . ?
C92 C93 1.384(5) . ?
C92 C99 1.475(5) . ?
C93 C94 1.378(5) . ?
C94 C95 1.371(5) . ?
C95 C96 1.389(5) . ?
C96 C97 1.476(5) . ?
C97 C98 1.491(5) . ?
C99 C100 1.507(4) . ?
C101 C106 1.374(5) . ?
C101 C102 1.395(5) . ?
C102 C103 1.385(6) . ?
C103 C104 1.371(6) . ?
C104 C105 1.376(6) . ?
C105 C106 1.384(5) . ?
C111 C112 1.377(5) . ?
C111 C116 1.377(5) . ?
C111 C117 1.501(4) . ?
C112 C113 1.396(5) . ?
C113 C114 1.378(7) . ?
C114 C115 1.360(6) . ?
C115 C116 1.380(5) . ?
O121 C122 1.393(5) . ?
C122 C123 1.452(7) . ?
O131 C132 1.421(4) . ?
C132 C133 1.497(5) . ?
O141 C142 1.416(5) . ?
C142 C143 1.483(6) . ?
O151 C152 1.425(5) . ?
C152 C153 1.488(6) . ?
O161 C162 1.393(6) . ?
C162 C163 1.449(7) . ?
C173 C172 1.320(8) . ?
C172 O172 1.429(13) . ?
C172 O171 1.445(13) . ?
C183 C182 1.500(6) . ?
C182 O181 1.425(5) . ?
O191 C192 1.493(6) . ?
C192 C193 1.462(7) . ?
O201 C202 1.16(4) . ?
C202 C203 1.40(6) . ?
O211 C212 1.306(17) . ?
C212 C213 1.585(18) . ?
S O4 1.448(2) . ?
S O5 1.467(2) . ?
S O2 1.471(2) . ?
S O3 1.475(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O2 0.79(3) 2.05(3) 2.802(4) 159(3) 4_575
N6 H6 O2 0.86 2.26 3.026(4) 147.9 4_575
N6 H6 O5 0.86 2.62 3.407(4) 152.1 4_575
N33 H33N O3 0.92(3) 1.89(3) 2.783(4) 164(3) 2_655
N36 H36 O5 0.86 2.07 2.900(4) 162.0 2_655
N63 H63N O4 0.83(3) 1.96(3) 2.782(3) 171(3) .
N66 H66 O2 0.86 2.01 2.855(3) 166.9 .
N93 H93N O151 0.77(3) 2.12(3) 2.817(4) 151(3) 3_776
N96 H96 O151 0.86 2.07 2.866(4) 153.8 3_776
O121 H121 N5 0.82 2.04 2.848(4) 168.8 2_645
O131 H131 O3 0.82 1.91 2.721(3) 172.0 .
O141 H141 O121 0.82 1.91 2.720(4) 170.5 .
O151 H151 O5 0.82 1.89 2.702(3) 170.6 .
O161 H161 O171 0.82 1.76 2.575(13) 172.2 .
O161 H161 O172 0.82 2.18 2.975(13) 162.9 .
O171 H171 O161 0.82 1.80 2.575(12) 158.0 .
O172 H172 O161 0.82 2.20 2.975(13) 158.6 .
O181 H181 O171 0.82 1.92 2.730(12) 169.8 .
O181 H181 O172 0.82 1.93 2.638(14) 144.2 .
O191 H191 O141 0.82 2.00 2.719(4) 146.6 1_455
