#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/03/2230347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230347
loop_
_publ_author_name
'Zhou, Fu-Lin'
'Du, Zhi-Hua'
'Ng, Seik Weng'
_publ_section_title
;
 catena-Poly[[bis(dimethyl
 sulfoxide-κO)cerium(III)]tris(μ₂-3,5-dinitrobenzoato-κ²O:O')]
;
_journal_coeditor_code           HG5026
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m673
_journal_paper_doi               10.1107/S1600536811015947
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce (C7 H3 N2 O6)3 (C2 H6 O S)2]'
_chemical_formula_moiety         'C25 H21 Ce N6 O20 S2'
_chemical_formula_sum            'C25 H21 Ce N6 O20 S2'
_chemical_formula_weight         929.72
_chemical_name_systematic
;
catena-Poly[[bis(dimethyl
sulfoxide-κO)cerium(III)]tris(μ₂-3,5-dinitrobenzoato-
κ²O:O')]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.8798(9)
_cell_angle_beta                 103.6758(10)
_cell_angle_gamma                119.6828(8)
_cell_formula_units_Z            4
_cell_length_a                   14.3025(10)
_cell_length_b                   14.3752(10)
_cell_length_c                   21.9143(16)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.36
_cell_volume                     3514.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         12456
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+1.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                9611
_reflns_number_total             12456
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg5026.cif
_cod_data_source_block           I
_cod_database_code               2230347
_cod_database_fobs_code          2230347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce1 0.55617(2) 0.62381(2) 0.604890(12) 0.02587(8) Uani d . 1 1 . .
Ce Ce2 0.88886(2) 0.94364(2) 0.895363(12) 0.02595(8) Uani d . 1 1 . .
S S1 0.65997(14) 0.92117(12) 0.62797(10) 0.0595(6) Uani d PD 0.926(3) 1 A 1
S S2 0.27585(13) 0.49215(13) 0.62830(8) 0.0489(5) Uani d PD 0.926(3) 1 A 1
S S1' 0.5652(11) 0.9100(8) 0.6357(5) 0.0595(6) Uani d PD 0.074(3) 1 A 2
S S2' 0.3250(8) 0.5992(10) 0.6758(5) 0.0489(5) Uani d PD 0.074(3) 1 A 2
S S3 1.03591(12) 1.22760(11) 0.87795(7) 0.0444(3) Uani d . 1 1 . .
S S4 0.58609(13) 0.84536(13) 0.86249(10) 0.0724(5) Uani d . 1 1 . .
O O1 0.7610(3) 0.7927(3) 0.67902(15) 0.0387(8) Uani d . 1 1 . .
O O2 0.8916(3) 0.9170(3) 0.78333(15) 0.0370(7) Uani d . 1 1 . .
O O3 1.2682(4) 0.9603(4) 0.8618(2) 0.0714(12) Uani d . 1 1 . .
O O4 1.3286(4) 0.9145(5) 0.7871(3) 0.1074(19) Uani d . 1 1 . .
O O5 1.0436(5) 0.6528(5) 0.5563(3) 0.126(2) Uani d . 1 1 . .
O O6 0.8807(5) 0.6300(4) 0.5236(2) 0.0901(16) Uani d . 1 1 . .
O O7 0.5827(3) 0.6188(3) 0.71728(15) 0.0370(7) Uani d . 1 1 . .
O O8 0.7161(3) 0.7416(2) 0.82119(16) 0.0423(8) Uani d . 1 1 . .
O O9 0.8682(5) 0.5956(5) 0.9696(2) 0.112(2) Uani d . 1 1 . .
O O10 0.8856(5) 0.4626(5) 0.9259(3) 0.121(2) Uani d . 1 1 . .
O O11 0.6372(5) 0.2095(4) 0.6876(3) 0.111(2) Uani d . 1 1 . .
O O12 0.5227(5) 0.2416(4) 0.6294(2) 0.0899(16) Uani d . 1 1 . .
O O13 0.6581(3) 0.6990(3) 0.53074(16) 0.0415(8) Uani d . 1 1 . .
O O14 0.5787(3) 0.5885(2) 0.42033(15) 0.0354(7) Uani d . 1 1 . .
O O15 0.7607(5) 0.7595(4) 0.2755(2) 0.0847(15) Uani d . 1 1 . .
O O16 0.8801(5) 0.9448(4) 0.3094(3) 0.1061(19) Uani d . 1 1 . .
O O17 1.0087(4) 1.1887(4) 0.5405(3) 0.0972(18) Uani d . 1 1 . .
O O18 0.9267(5) 1.1148(4) 0.6034(3) 0.1031(19) Uani d . 1 1 . .
O O19 0.4078(3) 0.5484(3) 0.49210(15) 0.0384(8) Uani d . 1 1 . .
O O20 0.3154(3) 0.4520(3) 0.38036(16) 0.0375(8) Uani d . 1 1 . .
O O21 0.0689(4) 0.5361(5) 0.2461(2) 0.0838(15) Uani d . 1 1 . .
O O22 0.0212(5) 0.6421(5) 0.2938(3) 0.114(2) Uani d . 1 1 . .
O O23 0.2391(5) 0.8722(5) 0.5359(3) 0.124(2) Uani d . 1 1 . .
O O24 0.3127(4) 0.8096(5) 0.5982(2) 0.0939(17) Uani d . 1 1 . .
O O25 0.7997(3) 0.8387(3) 0.96524(17) 0.0490(9) Uani d . 1 1 . .
O O26 0.8944(3) 0.9227(3) 1.07818(15) 0.0356(7) Uani d . 1 1 . .
O O27 0.6333(5) 0.8394(5) 1.2044(3) 0.0940(17) Uani d . 1 1 . .
O O28 0.4968(4) 0.6564(5) 1.1708(3) 0.1001(18) Uani d . 1 1 . .
O O29 0.2978(4) 0.4560(4) 0.9244(3) 0.1094(19) Uani d . 1 1 . .
O O30 0.3993(4) 0.4974(4) 0.8651(3) 0.0892(16) Uani d . 1 1 . .
O O31 0.9693(3) 0.8182(3) 0.88109(16) 0.0375(8) Uani d . 1 1 . .
O O32 1.0418(3) 0.9103(2) 0.99178(15) 0.0361(7) Uani d . 1 1 . .
O O33 1.2835(4) 0.8154(4) 1.1331(2) 0.0831(15) Uani d . 1 1 . .
O O34 1.3600(5) 0.7397(6) 1.0878(3) 0.119(2) Uani d . 1 1 . .
O O35 1.2544(5) 0.6112(5) 0.8471(3) 0.113(2) Uani d . 1 1 . .
O O36 1.1658(5) 0.6658(4) 0.7884(2) 0.0875(15) Uani d . 1 1 . .
O O37 0.5604(3) 0.8033(3) 0.6161(2) 0.0531(10) Uani d D 1 1 . .
O O38 0.3792(3) 0.5956(3) 0.62754(17) 0.0437(8) Uani d D 1 1 . .
O O39 0.9244(3) 1.1215(3) 0.87207(16) 0.0384(8) Uani d . 1 1 . .
O O40 0.7093(3) 0.9428(3) 0.8785(2) 0.0616(11) Uani d . 1 1 . .
N N1 1.2541(4) 0.9173(4) 0.8036(3) 0.0634(14) Uani d . 1 1 . .
N N2 0.9755(5) 0.6729(4) 0.5663(3) 0.0619(14) Uani d . 1 1 . .
N N3 0.8461(4) 0.5189(5) 0.9216(3) 0.0644(14) Uani d . 1 1 . .
N N4 0.5960(5) 0.2655(4) 0.6810(3) 0.0672(14) Uani d . 1 1 . .
N N5 0.8163(5) 0.8577(5) 0.3180(3) 0.0695(15) Uani d . 1 1 . .
N N6 0.9404(5) 1.1072(4) 0.5513(3) 0.0687(15) Uani d . 1 1 . .
N N7 0.0741(4) 0.5967(5) 0.2959(3) 0.0649(14) Uani d . 1 1 . .
N N8 0.2656(5) 0.8066(5) 0.5436(3) 0.0751(17) Uani d . 1 1 . .
N N9 0.5690(5) 0.7395(6) 1.1622(3) 0.0690(15) Uani d . 1 1 . .
N N10 0.3889(4) 0.5138(4) 0.9179(3) 0.0620(14) Uani d . 1 1 . .
N N11 1.2961(5) 0.7739(5) 1.0839(3) 0.0664(14) Uani d . 1 1 . .
N N12 1.2013(5) 0.6556(4) 0.8403(3) 0.0648(14) Uani d . 1 1 . .
C C1 0.8600(4) 0.8476(4) 0.7262(2) 0.0290(10) Uani d . 1 1 . .
C C2 0.9502(4) 0.8311(4) 0.7113(2) 0.0287(10) Uani d . 1 1 . .
C C3 1.0585(4) 0.8819(4) 0.7636(2) 0.0375(11) Uani d . 1 1 . .
H H3 1.0760 0.9255 0.8076 0.045 Uiso calc R 1 1 . .
C C4 1.1393(4) 0.8657(4) 0.7484(3) 0.0440(12) Uani d . 1 1 . .
C C5 1.1166(5) 0.8000(5) 0.6848(3) 0.0518(14) Uani d . 1 1 . .
H H5 1.1720 0.7897 0.6759 0.062 Uiso calc R 1 1 . .
C C6 1.0079(5) 0.7498(4) 0.6346(3) 0.0445(12) Uani d . 1 1 . .
C C7 0.9246(4) 0.7658(4) 0.6467(2) 0.0377(11) Uani d . 1 1 . .
H H7 0.8528 0.7328 0.6116 0.045 Uiso calc R 1 1 . .
C C8 0.6579(4) 0.6469(4) 0.7738(2) 0.0291(10) Uani d . 1 1 . .
C C9 0.6745(4) 0.5549(4) 0.7839(2) 0.0293(10) Uani d . 1 1 . .
C C10 0.7461(4) 0.5751(4) 0.8466(2) 0.0374(11) Uani d . 1 1 . .
H H10 0.7787 0.6426 0.8836 0.045 Uiso calc R 1 1 . .
C C11 0.7690(4) 0.4947(4) 0.8543(3) 0.0418(12) Uani d . 1 1 . .
C C12 0.7234(5) 0.3931(5) 0.8011(3) 0.0486(13) Uani d . 1 1 . .
H H12 0.7422 0.3411 0.8064 0.058 Uiso calc R 1 1 . .
C C13 0.6491(4) 0.3738(4) 0.7402(3) 0.0414(12) Uani d . 1 1 . .
C C14 0.6235(4) 0.4514(4) 0.7301(2) 0.0382(11) Uani d . 1 1 . .
H H14 0.5726 0.4347 0.6877 0.046 Uiso calc R 1 1 . .
C C15 0.6482(4) 0.6822(4) 0.4706(2) 0.0308(10) Uani d . 1 1 . .
C C16 0.7287(4) 0.7881(4) 0.4581(2) 0.0332(10) Uani d . 1 1 . .
C C17 0.7315(4) 0.7759(4) 0.3945(2) 0.0374(11) Uani d . 1 1 . .
H H17 0.6838 0.7034 0.3593 0.045 Uiso calc R 1 1 . .
C C18 0.8052(5) 0.8720(4) 0.3839(3) 0.0461(13) Uani d . 1 1 . .
C C19 0.8742(4) 0.9825(4) 0.4340(3) 0.0504(14) Uani d . 1 1 . .
H H19 0.9218 1.0475 0.4259 0.060 Uiso calc R 1 1 . .
C C20 0.8684(4) 0.9905(4) 0.4967(3) 0.0451(13) Uani d . 1 1 . .
C C21 0.7980(4) 0.8956(4) 0.5091(3) 0.0388(11) Uani d . 1 1 . .
H H21 0.7974 0.9041 0.5522 0.047 Uiso calc R 1 1 . .
C C22 0.3370(4) 0.5223(4) 0.4346(2) 0.0326(10) Uani d . 1 1 . .
C C23 0.1498(4) 0.6191(5) 0.3641(3) 0.0438(12) Uani d . 1 1 . .
C C24 0.2013(4) 0.5593(4) 0.3675(2) 0.0389(11) Uani d . 1 1 . .
H H24 0.1871 0.5055 0.3283 0.047 Uiso calc R 1 1 . .
C C25 0.2745(4) 0.5814(4) 0.4306(2) 0.0318(10) Uani d . 1 1 . .
C C26 0.2942(4) 0.6602(4) 0.4889(2) 0.0392(11) Uani d . 1 1 . .
H H26 0.3415 0.6738 0.5316 0.047 Uiso calc R 1 1 . .
C C27 0.2412(5) 0.7180(4) 0.4818(3) 0.0477(13) Uani d . 1 1 . .
C C28 0.1679(5) 0.6989(5) 0.4202(3) 0.0510(14) Uani d . 1 1 . .
H H28 0.1324 0.7382 0.4168 0.061 Uiso calc R 1 1 . .
C C29 0.8052(4) 0.8515(4) 1.0240(2) 0.0327(10) Uani d . 1 1 . .
C C30 0.6926(4) 0.7723(4) 1.0308(2) 0.0318(10) Uani d . 1 1 . .
C C31 0.6830(4) 0.7907(4) 1.0925(3) 0.0404(12) Uani d . 1 1 . .
H H31 0.7472 0.8518 1.1315 0.048 Uiso calc R 1 1 . .
C C32 0.5784(5) 0.7186(5) 1.0962(3) 0.0473(13) Uani d . 1 1 . .
C C33 0.4809(4) 0.6260(5) 1.0400(3) 0.0508(14) Uani d . 1 1 . .
H H33 0.4110 0.5765 1.0435 0.061 Uiso calc R 1 1 . .
C C34 0.4913(4) 0.6103(4) 0.9793(3) 0.0455(13) Uani d . 1 1 . .
C C35 0.5951(4) 0.6810(4) 0.9731(2) 0.0395(11) Uani d . 1 1 . .
H H35 0.5997 0.6678 0.9309 0.047 Uiso calc R 1 1 . .
C C36 1.0328(4) 0.8443(4) 0.9396(2) 0.0324(10) Uani d . 1 1 . .
C C37 1.1041(4) 0.7946(4) 0.9482(2) 0.0337(10) Uani d . 1 1 . .
C C38 1.1634(4) 0.8043(4) 1.0115(2) 0.0388(11) Uani d . 1 1 . .
H H38 1.1580 0.8395 1.0499 0.047 Uiso calc R 1 1 . .
C C39 1.2309(5) 0.7606(4) 1.0166(3) 0.0447(13) Uani d . 1 1 . .
C C40 1.2424(5) 0.7093(5) 0.9612(3) 0.0489(14) Uani d . 1 1 . .
H H40 1.2882 0.6806 0.9654 0.059 Uiso calc R 1 1 . .
C C41 1.1835(5) 0.7026(4) 0.8998(3) 0.0476(13) Uani d . 1 1 . .
C C42 1.1140(4) 0.7429(4) 0.8916(2) 0.0386(11) Uani d . 1 1 . .
H H42 1.0742 0.7356 0.8487 0.046 Uiso calc R 1 1 . .
C C43 0.5956(7) 0.9690(6) 0.5743(4) 0.097(3) Uani d D 1 1 . .
H H43A 0.5727 0.9250 0.5277 0.146 Uiso calc PR 0.926(3) 1 A 1
H H43B 0.6514 1.0496 0.5848 0.146 Uiso calc PR 0.926(3) 1 A 1
H H43C 0.5277 0.9582 0.5814 0.146 Uiso calc PR 0.926(3) 1 A 1
H H43D 0.5649 0.9076 0.5319 0.146 Uiso d PR 0.074(3) 1 A 2
H H43E 0.6789 1.0218 0.5889 0.146 Uiso d PR 0.074(3) 1 A 2
H H43F 0.5594 1.0095 0.5685 0.146 Uiso d PR 0.074(3) 1 A 2
C C44 0.6918(7) 1.0145(6) 0.7068(4) 0.111(3) Uani d D 1 1 . .
H H44A 0.7284 0.9993 0.7424 0.167 Uiso calc PR 0.926(3) 1 A 1
H H44B 0.6205 1.0021 0.7090 0.167 Uiso calc PR 0.926(3) 1 A 1
H H44C 0.7441 1.0934 0.7122 0.167 Uiso calc PR 0.926(3) 1 A 1
H H44D 0.7491 1.0668 0.6933 0.167 Uiso d PR 0.074(3) 1 A 2
H H44E 0.7217 0.9782 0.7291 0.167 Uiso d PR 0.074(3) 1 A 2
H H44F 0.6755 1.0568 0.7374 0.167 Uiso d PR 0.074(3) 1 A 2
C C45 0.1736(5) 0.5297(6) 0.6256(3) 0.0753(19) Uani d D 1 1 . .
H H45A 0.1441 0.5307 0.5818 0.113 Uiso calc PR 0.926(3) 1 A 1
H H45B 0.2120 0.6050 0.6601 0.113 Uiso calc PR 0.926(3) 1 A 1
H H45C 0.1096 0.4736 0.6337 0.113 Uiso calc PR 0.926(3) 1 A 1
H H45D 0.1654 0.5422 0.5839 0.113 Uiso d PR 0.074(3) 1 A 2
H H45E 0.1418 0.5613 0.6501 0.113 Uiso d PR 0.074(3) 1 A 2
H H45F 0.1320 0.4481 0.6158 0.113 Uiso d PR 0.074(3) 1 A 2
C C46 0.3100(7) 0.4971(6) 0.7116(3) 0.084(2) Uani d D 1 1 . .
H H46A 0.3666 0.4791 0.7224 0.126 Uiso calc PR 0.926(3) 1 A 1
H H46B 0.2401 0.4416 0.7155 0.126 Uiso calc PR 0.926(3) 1 A 1
H H46C 0.3419 0.5733 0.7426 0.126 Uiso calc PR 0.926(3) 1 A 1
H H46D 0.2297 0.4312 0.6912 0.126 Uiso d PR 0.074(3) 1 A 2
H H46E 0.3329 0.5311 0.7597 0.126 Uiso d PR 0.074(3) 1 A 2
H H46F 0.3592 0.4730 0.7035 0.126 Uiso d PR 0.074(3) 1 A 2
C C47 0.9983(5) 1.3264(5) 0.8680(3) 0.0576(15) Uani d . 1 1 . .
H H47A 0.9886 1.3561 0.9077 0.086 Uiso calc R 1 1 . .
H H47B 0.9263 1.2869 0.8288 0.086 Uiso calc R 1 1 . .
H H47C 1.0597 1.3893 0.8621 0.086 Uiso calc R 1 1 . .
C C48 1.0478(6) 1.1914(5) 0.7987(3) 0.0693(18) Uani d . 1 1 . .
H H48A 1.0681 1.1367 0.7951 0.104 Uiso calc R 1 1 . .
H H48B 1.1076 1.2602 0.7960 0.104 Uiso calc R 1 1 . .
H H48C 0.9741 1.1579 0.7622 0.104 Uiso calc R 1 1 . .
C C49 0.5422(6) 0.9107(7) 0.9170(4) 0.115(3) Uani d . 1 1 . .
H H49A 0.5828 0.9249 0.9631 0.173 Uiso calc R 1 1 . .
H H49B 0.4592 0.8597 0.9040 0.173 Uiso calc R 1 1 . .
H H49C 0.5611 0.9827 0.9131 0.173 Uiso calc R 1 1 . .
C C50 0.4992(6) 0.8331(7) 0.7853(4) 0.113(3) Uani d . 1 1 . .
H H50A 0.5109 0.7972 0.7486 0.169 Uiso calc R 1 1 . .
H H50B 0.5212 0.9088 0.7872 0.169 Uiso calc R 1 1 . .
H H50C 0.4180 0.7865 0.7782 0.169 Uiso calc R 1 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Ce1 O19 . . 143.08(11) ?
O7 Ce1 O1 . . 75.32(10) ?
O19 Ce1 O1 . . 139.62(11) ?
O7 Ce1 O13 . . 145.04(11) ?
O19 Ce1 O13 . . 71.83(10) ?
O1 Ce1 O13 . . 71.68(10) ?
O7 Ce1 O37 . . 103.30(12) ?
O19 Ce1 O37 . . 83.09(11) ?
O1 Ce1 O37 . . 72.82(11) ?
O13 Ce1 O37 . . 77.73(12) ?
O7 Ce1 O14 . 2_666 77.27(10) ?
O19 Ce1 O14 . 2_666 76.32(10) ?
O1 Ce1 O14 . 2_666 140.00(10) ?
O13 Ce1 O14 . 2_666 123.16(10) ?
O37 Ce1 O14 . 2_666 142.52(11) ?
O7 Ce1 O38 . . 71.87(11) ?
O19 Ce1 O38 . . 76.24(11) ?
O1 Ce1 O38 . . 122.96(10) ?
O13 Ce1 O38 . . 137.47(11) ?
O37 Ce1 O38 . . 71.14(11) ?
O14 Ce1 O38 2_666 . 73.69(10) ?
O7 Ce1 O20 . 2_666 77.85(10) ?
O19 Ce1 O20 . 2_666 118.05(10) ?
O1 Ce1 O20 . 2_666 72.54(10) ?
O13 Ce1 O20 . 2_666 81.56(11) ?
O37 Ce1 O20 . 2_666 143.73(11) ?
O14 Ce1 O20 2_666 2_666 73.63(10) ?
O38 Ce1 O20 . 2_666 139.33(10) ?
O2 Ce2 O32 . 2_777 144.49(10) ?
O2 Ce2 O25 . . 143.39(11) ?
O32 Ce2 O25 2_777 . 71.96(10) ?
O2 Ce2 O8 . . 74.83(11) ?
O32 Ce2 O8 2_777 . 137.53(11) ?
O25 Ce2 O8 . . 69.52(11) ?
O2 Ce2 O40 . . 101.42(13) ?
O32 Ce2 O40 2_777 . 81.26(12) ?
O25 Ce2 O40 . . 76.00(13) ?
O8 Ce2 O40 . . 72.80(11) ?
O2 Ce2 O39 . . 72.02(10) ?
O32 Ce2 O39 2_777 . 75.57(10) ?
O25 Ce2 O39 . . 136.63(11) ?
O8 Ce2 O39 . . 124.05(10) ?
O40 Ce2 O39 . . 71.28(11) ?
O2 Ce2 O26 . 2_777 77.55(10) ?
O32 Ce2 O26 2_777 2_777 79.01(10) ?
O25 Ce2 O26 . 2_777 127.03(10) ?
O8 Ce2 O26 . 2_777 140.06(10) ?
O40 Ce2 O26 . 2_777 141.57(11) ?
O39 Ce2 O26 . 2_777 72.02(10) ?
O2 Ce2 O31 . . 76.18(10) ?
O32 Ce2 O31 2_777 . 120.76(10) ?
O25 Ce2 O31 . . 85.94(11) ?
O8 Ce2 O31 . . 73.60(10) ?
O40 Ce2 O31 . . 145.67(11) ?
O39 Ce2 O31 . . 136.10(10) ?
O26 Ce2 O31 2_777 . 72.17(10) ?
O32 Ce2 O32 2_777 . 74.92(10) ?
O8 Ce2 O32 . . 103.40(9) ?
O26 Ce2 O32 2_777 . 65.48(9) ?
O37 S1 C44 . . 106.9(3) ?
O37 S1 C43 . . 104.5(3) ?
C44 S1 C43 . . 99.1(4) ?
O38 S2 C46 . . 108.0(3) ?
O38 S2 C45 . . 103.9(3) ?
O37 S1' C44 . . 109.3(7) ?
O37 S1' C43 . . 106.3(7) ?
C44 S1' C43 . . 100.6(6) ?
O38 S2' C46 . . 110.0(7) ?
O38 S2' C45 . . 105.8(6) ?
C46 S2' C45 . . 98.0(6) ?
O39 S3 C48 . . 106.0(2) ?
O39 S3 C47 . . 104.9(2) ?
C48 S3 C47 . . 97.9(3) ?
O40 S4 C50 . . 105.5(4) ?
O40 S4 C49 . . 103.3(3) ?
C50 S4 C49 . . 97.5(4) ?
C1 O1 Ce1 . . 156.6(3) ?
C1 O2 Ce2 . . 147.1(3) ?
C8 O7 Ce1 . . 144.0(3) ?
C8 O8 Ce2 . . 157.4(3) ?
C15 O13 Ce1 . . 144.5(3) ?
C15 O14 Ce1 . 2_666 139.1(3) ?
C22 O19 Ce1 . . 172.9(3) ?
C22 O20 Ce1 . 2_666 113.0(3) ?
C29 O25 Ce2 . . 143.0(3) ?
C29 O26 Ce2 . 2_777 133.4(3) ?
C36 O31 Ce2 . . 104.2(3) ?
C36 O32 Ce2 . 2_777 165.7(3) ?
Ce2 O32 Ce2 2_777 . 105.08(10) ?
S1' O37 S1 . . 53.8(5) ?
S1' O37 Ce1 . . 169.4(5) ?
S1 O37 Ce1 . . 128.79(19) ?
S2' O38 S2 . . 55.1(5) ?
S2' O38 Ce1 . . 149.0(4) ?
S2 O38 Ce1 . . 131.60(19) ?
S3 O39 Ce2 . . 130.77(18) ?
S4 O40 Ce2 . . 129.94(19) ?
O4 N1 O3 . . 124.5(5) ?
O4 N1 C4 . . 117.3(6) ?
O3 N1 C4 . . 118.2(5) ?
O6 N2 O5 . . 122.7(6) ?
O6 N2 C6 . . 118.6(5) ?
O5 N2 C6 . . 118.6(6) ?
O9 N3 O10 . . 123.1(6) ?
O9 N3 C11 . . 118.3(5) ?
O10 N3 C11 . . 118.6(6) ?
O12 N4 O11 . . 123.6(6) ?
O12 N4 C13 . . 119.9(5) ?
O11 N4 C13 . . 116.4(6) ?
O15 N5 O16 . . 124.2(6) ?
O15 N5 C18 . . 118.0(5) ?
O16 N5 C18 . . 117.9(6) ?
O18 N6 O17 . . 124.4(6) ?
O18 N6 C20 . . 117.3(6) ?
O17 N6 C20 . . 118.3(6) ?
O21 N7 O22 . . 123.8(5) ?
O21 N7 C23 . . 119.0(5) ?
O22 N7 C23 . . 117.2(5) ?
O24 N8 O23 . . 124.3(6) ?
O24 N8 C27 . . 117.9(5) ?
O23 N8 C27 . . 117.8(6) ?
O28 N9 O27 . . 124.9(6) ?
O28 N9 C32 . . 117.6(6) ?
O27 N9 C32 . . 117.5(5) ?
O30 N10 O29 . . 123.9(6) ?
O30 N10 C34 . . 118.9(5) ?
O29 N10 C34 . . 117.2(6) ?
O33 N11 O34 . . 122.9(5) ?
O33 N11 C39 . . 119.6(5) ?
O34 N11 C39 . . 117.6(5) ?
O36 N12 O35 . . 123.0(5) ?
O36 N12 C41 . . 119.0(5) ?
O35 N12 C41 . . 117.9(5) ?
O2 C1 O1 . . 125.6(4) ?
O2 C1 C2 . . 117.4(4) ?
O1 C1 C2 . . 117.0(4) ?
C7 C2 C3 . . 120.5(4) ?
C7 C2 C1 . . 120.0(4) ?
C3 C2 C1 . . 119.5(4) ?
C4 C3 C2 . . 118.2(5) ?
C4 C3 H3 . . 120.9 ?
C2 C3 H3 . . 120.9 ?
C5 C4 C3 . . 123.1(5) ?
C5 C4 N1 . . 117.8(5) ?
C3 C4 N1 . . 119.0(5) ?
C4 C5 C6 . . 116.9(5) ?
C4 C5 H5 . . 121.5 ?
C6 C5 H5 . . 121.5 ?
C5 C6 C7 . . 122.3(5) ?
C5 C6 N2 . . 119.7(5) ?
C7 C6 N2 . . 117.9(5) ?
C2 C7 C6 . . 118.9(5) ?
C2 C7 H7 . . 120.6 ?
C6 C7 H7 . . 120.6 ?
O8 C8 O7 . . 125.4(4) ?
O8 C8 C9 . . 118.1(4) ?
O7 C8 C9 . . 116.5(4) ?
C10 C9 C14 . . 118.9(4) ?
C10 C9 C8 . . 119.8(4) ?
C14 C9 C8 . . 121.2(4) ?
C9 C10 C11 . . 119.7(5) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C10 C11 C12 . . 122.7(5) ?
C10 C11 N3 . . 118.5(5) ?
C12 C11 N3 . . 118.8(5) ?
C13 C12 C11 . . 116.0(5) ?
C13 C12 H12 . . 122.0 ?
C11 C12 H12 . . 122.0 ?
C12 C13 C14 . . 123.3(5) ?
C12 C13 N4 . . 118.7(5) ?
C14 C13 N4 . . 117.9(5) ?
C13 C14 C9 . . 119.3(5) ?
C13 C14 H14 . . 120.4 ?
C9 C14 H14 . . 120.4 ?
O14 C15 O13 . . 126.8(4) ?
O14 C15 C16 . . 117.4(4) ?
O13 C15 C16 . . 115.7(4) ?
C21 C16 C17 . . 119.7(4) ?
C21 C16 C15 . . 120.6(4) ?
C17 C16 C15 . . 119.7(4) ?
C18 C17 C16 . . 119.3(5) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
C17 C18 C19 . . 122.4(5) ?
C17 C18 N5 . . 119.3(5) ?
C19 C18 N5 . . 118.3(5) ?
C20 C19 C18 . . 116.3(5) ?
C20 C19 H19 . . 121.9 ?
C18 C19 H19 . . 121.9 ?
C21 C20 C19 . . 122.4(5) ?
C21 C20 N6 . . 119.9(5) ?
C19 C20 N6 . . 117.7(5) ?
C16 C21 C20 . . 119.9(5) ?
C16 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
O20 C22 O19 . . 124.9(4) ?
O20 C22 C25 . . 117.4(4) ?
O19 C22 C25 . . 117.7(4) ?
C28 C23 C24 . . 123.0(5) ?
C28 C23 N7 . . 119.2(5) ?
C24 C23 N7 . . 117.8(5) ?
C23 C24 C25 . . 118.4(5) ?
C23 C24 H24 . . 120.8 ?
C25 C24 H24 . . 120.8 ?
C26 C25 C24 . . 120.7(4) ?
C26 C25 C22 . . 120.4(4) ?
C24 C25 C22 . . 118.8(4) ?
C25 C26 C27 . . 117.9(5) ?
C25 C26 H26 . . 121.0 ?
C27 C26 H26 . . 121.0 ?
C28 C27 C26 . . 123.4(5) ?
C28 C27 N8 . . 118.0(5) ?
C26 C27 N8 . . 118.6(5) ?
C23 C28 C27 . . 116.5(4) ?
C23 C28 H28 . . 121.7 ?
C27 C28 H28 . . 121.7 ?
O25 C29 O26 . . 126.9(4) ?
O25 C29 C30 . . 116.4(4) ?
O26 C29 C30 . . 116.7(4) ?
C31 C30 C35 . . 119.2(4) ?
C31 C30 C29 . . 121.5(4) ?
C35 C30 C29 . . 119.3(4) ?
C32 C31 C30 . . 119.6(5) ?
C32 C31 H31 . . 120.2 ?
C30 C31 H31 . . 120.2 ?
C31 C32 C33 . . 122.4(5) ?
C31 C32 N9 . . 119.2(5) ?
C33 C32 N9 . . 118.4(5) ?
C34 C33 C32 . . 117.1(5) ?
C34 C33 H33 . . 121.4 ?
C32 C33 H33 . . 121.4 ?
C33 C34 C35 . . 122.4(5) ?
C33 C34 N10 . . 118.9(5) ?
C35 C34 N10 . . 118.7(5) ?
C34 C35 C30 . . 119.2(5) ?
C34 C35 H35 . . 120.4 ?
C30 C35 H35 . . 120.4 ?
O31 C36 O32 . . 123.8(4) ?
O31 C36 C37 . . 117.4(4) ?
O32 C36 C37 . . 118.8(4) ?
C42 C37 C38 . . 119.9(4) ?
C42 C37 C36 . . 118.8(4) ?
C38 C37 C36 . . 121.3(4) ?
C37 C38 C39 . . 118.8(5) ?
C37 C38 H38 . . 120.6 ?
C39 C38 H38 . . 120.6 ?
C40 C39 C38 . . 122.3(5) ?
C40 C39 N11 . . 119.0(5) ?
C38 C39 N11 . . 118.6(5) ?
C41 C40 C39 . . 117.0(5) ?
C41 C40 H40 . . 121.5 ?
C39 C40 H40 . . 121.5 ?
C40 C41 C42 . . 123.2(5) ?
C40 C41 N12 . . 117.9(5) ?
C42 C41 N12 . . 118.8(5) ?
C41 C42 C37 . . 118.8(5) ?
C41 C42 H42 . . 120.6 ?
C37 C42 H42 . . 120.6 ?
S1 C43 H43A . . 109.5 ?
S1 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
S1 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
S1' C43 H43D . . 109.3 ?
S1' C43 H43E . . 109.6 ?
H43D C43 H43E . . 109.5 ?
S1' C43 H43F . . 109.5 ?
H43D C43 H43F . . 109.5 ?
H43E C43 H43F . . 109.5 ?
S1 C44 H44A . . 109.5 ?
S1 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
S1 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
S1' C44 H44D . . 109.1 ?
S1' C44 H44E . . 109.4 ?
H44D C44 H44E . . 109.5 ?
S1' C44 H44F . . 109.8 ?
H44D C44 H44F . . 109.5 ?
H44E C44 H44F . . 109.5 ?
S2 C45 H45A . . 109.5 ?
S2 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
S2 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
S2' C45 H45D . . 109.4 ?
S2' C45 H45E . . 109.6 ?
H45D C45 H45E . . 109.5 ?
S2' C45 H45F . . 109.4 ?
H45D C45 H45F . . 109.5 ?
H45E C45 H45F . . 109.5 ?
S2 C46 H46A . . 109.5 ?
S2 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
S2 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
S2' C46 H46D . . 109.5 ?
S2' C46 H46E . . 109.5 ?
H46D C46 H46E . . 109.5 ?
S2' C46 H46F . . 109.4 ?
H46D C46 H46F . . 109.5 ?
H46E C46 H46F . . 109.5 ?
S3 C47 H47A . . 109.5 ?
S3 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
S3 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
S3 C48 H48A . . 109.5 ?
S3 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
S3 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
S4 C49 H49A . . 109.5 ?
S4 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
S4 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
S4 C50 H50A . . 109.5 ?
S4 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
S4 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce1 O1 . 2.489(3) ?
Ce1 O7 . 2.423(3) ?
Ce1 O13 . 2.493(3) ?
Ce1 O14 2_666 2.512(3) ?
Ce1 O19 . 2.434(3) ?
Ce1 O20 2_666 2.552(3) ?
Ce1 O37 . 2.509(3) ?
Ce1 O38 . 2.545(3) ?
Ce2 O2 . 2.418(3) ?
Ce2 O8 . 2.496(3) ?
Ce2 O25 . 2.493(3) ?
Ce2 O26 2_777 2.535(3) ?
Ce2 O31 . 2.582(3) ?
Ce2 O32 2_777 2.479(3) ?
Ce2 O39 . 2.535(3) ?
Ce2 O40 . 2.499(3) ?
S1 O37 . 1.491(4) ?
S1 C44 . 1.749(7) ?
S1 C43 . 1.775(7) ?
S1 H43E . 1.7691 ?
S1 H44D . 1.8212 ?
S2 O38 . 1.497(3) ?
S2 C46 . 1.752(6) ?
S2 C45 . 1.786(6) ?
S2 H45F . 1.7546 ?
S1' O37 . 1.468(9) ?
S1' C44 . 1.724(11) ?
S1' C43 . 1.760(11) ?
S2' O38 . 1.458(9) ?
S2' C46 . 1.750(11) ?
S2' C45 . 1.782(10) ?
S3 O39 . 1.517(3) ?
S3 C48 . 1.781(5) ?
S3 C47 . 1.784(5) ?
S4 O40 . 1.501(4) ?
S4 C50 . 1.761(8) ?
S4 C49 . 1.783(7) ?
O1 C1 . 1.249(5) ?
O2 C1 . 1.240(5) ?
O3 N1 . 1.218(6) ?
O4 N1 . 1.217(6) ?
O5 N2 . 1.199(6) ?
O6 N2 . 1.194(6) ?
O7 C8 . 1.260(5) ?
O8 C8 . 1.229(5) ?
O9 N3 . 1.201(6) ?
O10 N3 . 1.200(6) ?
O11 N4 . 1.222(6) ?
O12 N4 . 1.192(6) ?
O13 C15 . 1.251(5) ?
O14 C15 . 1.250(5) ?
O14 Ce1 2_666 2.512(3) ?
O15 N5 . 1.220(6) ?
O16 N5 . 1.218(6) ?
O17 N6 . 1.213(7) ?
O18 N6 . 1.194(7) ?
O19 C22 . 1.257(5) ?
O20 C22 . 1.245(5) ?
O20 Ce1 2_666 2.552(3) ?
O21 N7 . 1.209(6) ?
O22 N7 . 1.219(6) ?
O23 N8 . 1.204(6) ?
O24 N8 . 1.206(6) ?
O25 C29 . 1.240(5) ?
O26 C29 . 1.255(5) ?
O26 Ce2 2_777 2.535(3) ?
O27 N9 . 1.227(7) ?
O28 N9 . 1.221(7) ?
O29 N10 . 1.215(6) ?
O30 N10 . 1.192(6) ?
O31 C36 . 1.234(5) ?
O32 C36 . 1.261(5) ?
O32 Ce2 2_777 2.479(3) ?
O33 N11 . 1.217(6) ?
O34 N11 . 1.228(6) ?
O35 N12 . 1.214(6) ?
O36 N12 . 1.202(6) ?
N1 C4 . 1.482(7) ?
N2 C6 . 1.471(7) ?
N3 C11 . 1.467(7) ?
N4 C13 . 1.489(6) ?
N5 C18 . 1.473(7) ?
N6 C20 . 1.479(7) ?
N7 C23 . 1.482(6) ?
N8 C27 . 1.484(7) ?
N9 C32 . 1.468(7) ?
N10 C34 . 1.472(7) ?
N11 C39 . 1.462(7) ?
N12 C41 . 1.479(7) ?
C1 C2 . 1.517(6) ?
C2 C7 . 1.373(6) ?
C2 C3 . 1.393(6) ?
C3 C4 . 1.385(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.371(7) ?
C5 C6 . 1.379(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.392(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.503(6) ?
C9 C10 . 1.377(6) ?
C9 C14 . 1.390(6) ?
C10 C11 . 1.379(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.383(7) ?
C12 C13 . 1.368(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.517(6) ?
C16 C21 . 1.366(6) ?
C16 C17 . 1.381(6) ?
C17 C18 . 1.371(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.385(7) ?
C19 C20 . 1.380(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.368(6) ?
C21 H21 . 0.9300 ?
C22 C25 . 1.508(6) ?
C23 C28 . 1.368(7) ?
C23 C24 . 1.385(6) ?
C24 C25 . 1.384(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.383(6) ?
C26 C27 . 1.383(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.375(7) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.511(6) ?
C30 C31 . 1.376(6) ?
C30 C35 . 1.391(6) ?
C31 C32 . 1.369(7) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.382(7) ?
C33 C34 . 1.359(7) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.383(7) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.508(6) ?
C37 C42 . 1.385(6) ?
C37 C38 . 1.382(6) ?
C38 C39 . 1.386(6) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.374(7) ?
C40 C41 . 1.364(7) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.373(7) ?
C42 H42 . 0.9300 ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
C43 H43D . 0.9600 ?
C43 H43E . 0.9600 ?
C43 H43F . 0.9600 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
C44 H44D . 0.9600 ?
C44 H44E . 0.9599 ?
C44 H44F . 0.9599 ?
C45 H45A . 0.9600 ?
C45 H45B . 0.9600 ?
C45 H45C . 0.9600 ?
C45 H45D . 0.9600 ?
C45 H45E . 0.9598 ?
C45 H45F . 0.9600 ?
C46 H46A . 0.9600 ?
C46 H46B . 0.9600 ?
C46 H46C . 0.9600 ?
C46 H46D . 0.9599 ?
C46 H46E . 0.9598 ?
C46 H46F . 0.9600 ?
C47 H47A . 0.9600 ?
C47 H47B . 0.9600 ?
C47 H47C . 0.9600 ?
C48 H48A . 0.9600 ?
C48 H48B . 0.9600 ?
C48 H48C . 0.9600 ?
C49 H49A . 0.9600 ?
C49 H49B . 0.9600 ?
C49 H49C . 0.9600 ?
C50 H50A . 0.9600 ?
C50 H50B . 0.9600 ?
C50 H50C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 Ce1 O1 C1 . . . . 37.3(7) ?
O19 Ce1 O1 C1 . . . . -157.4(7) ?
O13 Ce1 O1 C1 . . . . -131.0(7) ?
O37 Ce1 O1 C1 . . . . 146.5(7) ?
O14 Ce1 O1 C1 2_666 . . . -10.9(8) ?
O38 Ce1 O1 C1 . . . . 93.7(7) ?
O20 Ce1 O1 C1 2_666 . . . -44.4(7) ?
O32 Ce2 O2 C1 2_777 . . . 179.2(5) ?
O25 Ce2 O2 C1 . . . . -8.1(6) ?
O8 Ce2 O2 C1 . . . . -21.5(5) ?
O40 Ce2 O2 C1 . . . . -89.9(5) ?
O39 Ce2 O2 C1 . . . . -155.7(6) ?
O26 Ce2 O2 C1 2_777 . . . 129.4(5) ?
O31 Ce2 O2 C1 . . . . 55.0(5) ?
O19 Ce1 O7 C8 . . . . 169.2(4) ?
O1 Ce1 O7 C8 . . . . -26.7(5) ?
O13 Ce1 O7 C8 . . . . -7.0(6) ?
O37 Ce1 O7 C8 . . . . -94.6(5) ?
O14 Ce1 O7 C8 2_666 . . . 123.9(5) ?
O38 Ce1 O7 C8 . . . . -159.3(5) ?
O20 Ce1 O7 C8 2_666 . . . 48.2(5) ?
O2 Ce2 O8 C8 . . . . 31.2(8) ?
O32 Ce2 O8 C8 2_777 . . . -166.5(7) ?
O25 Ce2 O8 C8 . . . . -140.3(8) ?
O40 Ce2 O8 C8 . . . . 138.6(8) ?
O39 Ce2 O8 C8 . . . . 86.5(8) ?
O26 Ce2 O8 C8 2_777 . . . -16.6(9) ?
O31 Ce2 O8 C8 . . . . -48.6(8) ?
O7 Ce1 O13 C15 . . . . 155.5(5) ?
O19 Ce1 O13 C15 . . . . -22.1(5) ?
O1 Ce1 O13 C15 . . . . 175.5(5) ?
O37 Ce1 O13 C15 . . . . -108.8(5) ?
O14 Ce1 O13 C15 2_666 . . . 37.1(6) ?
O38 Ce1 O13 C15 . . . . -65.4(6) ?
O20 Ce1 O13 C15 2_666 . . . 101.2(5) ?
O2 Ce2 O25 C29 . . . . 172.1(5) ?
O32 Ce2 O25 C29 2_777 . . . -12.4(5) ?
O8 Ce2 O25 C29 . . . . -174.1(6) ?
O40 Ce2 O25 C29 . . . . -97.6(5) ?
O39 Ce2 O25 C29 . . . . -55.8(6) ?
O26 Ce2 O25 C29 2_777 . . . 47.8(6) ?
O31 Ce2 O25 C29 . . . . 111.9(5) ?
O2 Ce2 O31 C36 . . . . 151.1(3) ?
O32 Ce2 O31 C36 2_777 . . . 5.1(3) ?
O25 Ce2 O31 C36 . . . . -61.1(3) ?
O8 Ce2 O31 C36 . . . . -130.9(3) ?
O40 Ce2 O31 C36 . . . . -118.8(3) ?
O39 Ce2 O31 C36 . . . . 106.7(3) ?
O26 Ce2 O31 C36 2_777 . . . 70.0(3) ?
O32 Ce2 O32 C36 2_777 . . . -170.3(3) ?
O8 Ce2 O32 C36 . . . . 53.6(3) ?
O26 Ce2 O32 C36 2_777 . . . -85.7(3) ?
O2 Ce2 O32 Ce2 . . . 2_777 144.15(10) ?
O32 Ce2 O32 Ce2 2_777 . . 2_777 0.0 ?
O25 Ce2 O32 Ce2 . . . 2_777 -76.85(12) ?
O8 Ce2 O32 Ce2 . . . 2_777 -136.15(11) ?
O40 Ce2 O32 Ce2 . . . 2_777 -57.08(18) ?
O39 Ce2 O32 Ce2 . . . 2_777 54.11(16) ?
O26 Ce2 O32 Ce2 2_777 . . 2_777 84.59(12) ?
O31 Ce2 O32 Ce2 . . . 2_777 172.95(18) ?
C44 S1 O37 Ce1 . . . . -116.4(4) ?
C43 S1 O37 Ce1 . . . . 139.2(3) ?
O7 Ce1 O37 S1 . . . . 98.3(3) ?
O19 Ce1 O37 S1 . . . . -118.6(3) ?
O1 Ce1 O37 S1 . . . . 28.6(3) ?
O13 Ce1 O37 S1 . . . . -45.8(3) ?
O14 Ce1 O37 S1 2_666 . . . -175.3(2) ?
O38 Ce1 O37 S1 . . . . 163.6(3) ?
O20 Ce1 O37 S1 2_666 . . . 10.8(4) ?
C46 S2 O38 Ce1 . . . . 91.7(3) ?
C45 S2 O38 Ce1 . . . . -165.1(3) ?
O7 Ce1 O38 S2' . . . . 14.8(9) ?
O19 Ce1 O38 S2' . . . . 175.9(10) ?
O1 Ce1 O38 S2' . . . . -43.2(10) ?
O13 Ce1 O38 S2' . . . . -142.0(9) ?
O37 Ce1 O38 S2' . . . . -96.8(10) ?
O14 Ce1 O38 S2' 2_666 . . . 96.4(10) ?
O20 Ce1 O38 S2' 2_666 . . . 58.7(10) ?
O7 Ce1 O38 S2 . . . . -74.8(3) ?
O19 Ce1 O38 S2 . . . . 86.4(3) ?
O1 Ce1 O38 S2 . . . . -132.8(2) ?
O13 Ce1 O38 S2 . . . . 128.5(2) ?
O37 Ce1 O38 S2 . . . . 173.6(3) ?
O14 Ce1 O38 S2 2_666 . . . 6.8(2) ?
O20 Ce1 O38 S2 2_666 . . . -30.9(3) ?
C48 S3 O39 Ce2 . . . . 87.1(3) ?
C47 S3 O39 Ce2 . . . . -170.0(3) ?
O2 Ce2 O39 S3 . . . . -81.3(2) ?
O32 Ce2 O39 S3 2_777 . . . 84.0(2) ?
O25 Ce2 O39 S3 . . . . 126.4(2) ?
O8 Ce2 O39 S3 . . . . -137.8(2) ?
O40 Ce2 O39 S3 . . . . 169.5(3) ?
O26 Ce2 O39 S3 2_777 . . . 1.1(2) ?
O31 Ce2 O39 S3 . . . . -35.6(3) ?
C50 S4 O40 Ce2 . . . . -121.1(4) ?
C49 S4 O40 Ce2 . . . . 137.1(4) ?
O2 Ce2 O40 S4 . . . . 95.7(3) ?
O32 Ce2 O40 S4 2_777 . . . -120.2(3) ?
O25 Ce2 O40 S4 . . . . -46.8(3) ?
O8 Ce2 O40 S4 . . . . 25.7(3) ?
O39 Ce2 O40 S4 . . . . 162.1(4) ?
O26 Ce2 O40 S4 2_777 . . . -180.0(2) ?
O31 Ce2 O40 S4 . . . . 13.6(5) ?
Ce2 O2 C1 O1 . . . . 79.9(7) ?
Ce2 O2 C1 C2 . . . . -102.5(5) ?
Ce1 O1 C1 O2 . . . . -98.1(8) ?
Ce1 O1 C1 C2 . . . . 84.3(8) ?
O2 C1 C2 C7 . . . . -172.6(4) ?
O1 C1 C2 C7 . . . . 5.2(6) ?
O2 C1 C2 C3 . . . . 7.9(6) ?
O1 C1 C2 C3 . . . . -174.3(4) ?
C7 C2 C3 C4 . . . . 0.7(7) ?
C1 C2 C3 C4 . . . . -179.7(4) ?
C2 C3 C4 C5 . . . . -1.6(7) ?
C2 C3 C4 N1 . . . . -178.9(4) ?
O4 N1 C4 C5 . . . . 11.9(8) ?
O3 N1 C4 C5 . . . . -168.8(5) ?
O4 N1 C4 C3 . . . . -170.6(5) ?
O3 N1 C4 C3 . . . . 8.6(7) ?
C3 C4 C5 C6 . . . . 0.7(8) ?
N1 C4 C5 C6 . . . . 178.0(5) ?
C4 C5 C6 C7 . . . . 1.1(8) ?
C4 C5 C6 N2 . . . . -176.6(5) ?
O6 N2 C6 C5 . . . . 179.7(6) ?
O5 N2 C6 C5 . . . . 2.3(8) ?
O6 N2 C6 C7 . . . . 1.9(8) ?
O5 N2 C6 C7 . . . . -175.5(6) ?
C3 C2 C7 C6 . . . . 0.9(7) ?
C1 C2 C7 C6 . . . . -178.6(4) ?
C5 C6 C7 C2 . . . . -1.9(7) ?
N2 C6 C7 C2 . . . . 175.8(4) ?
Ce2 O8 C8 O7 . . . . -96.2(8) ?
Ce2 O8 C8 C9 . . . . 85.4(8) ?
Ce1 O7 C8 O8 . . . . 86.0(6) ?
Ce1 O7 C8 C9 . . . . -95.6(5) ?
O8 C8 C9 C10 . . . . 5.2(6) ?
O7 C8 C9 C10 . . . . -173.4(4) ?
O8 C8 C9 C14 . . . . -171.6(4) ?
O7 C8 C9 C14 . . . . 9.9(6) ?
C14 C9 C10 C11 . . . . 2.3(7) ?
C8 C9 C10 C11 . . . . -174.5(4) ?
C9 C10 C11 C12 . . . . 0.4(7) ?
C9 C10 C11 N3 . . . . 179.7(4) ?
O9 N3 C11 C10 . . . . 13.7(8) ?
O10 N3 C11 C10 . . . . -165.0(6) ?
O9 N3 C11 C12 . . . . -166.9(6) ?
O10 N3 C11 C12 . . . . 14.4(8) ?
C10 C11 C12 C13 . . . . -2.8(8) ?
N3 C11 C12 C13 . . . . 177.8(5) ?
C11 C12 C13 C14 . . . . 2.8(8) ?
C11 C12 C13 N4 . . . . -179.4(5) ?
O12 N4 C13 C12 . . . . 173.0(6) ?
O11 N4 C13 C12 . . . . -11.6(8) ?
O12 N4 C13 C14 . . . . -9.1(8) ?
O11 N4 C13 C14 . . . . 166.3(5) ?
C12 C13 C14 C9 . . . . -0.3(7) ?
N4 C13 C14 C9 . . . . -178.1(4) ?
C10 C9 C14 C13 . . . . -2.3(7) ?
C8 C9 C14 C13 . . . . 174.4(4) ?
Ce1 O14 C15 O13 2_666 . . . -12.9(8) ?
Ce1 O14 C15 C16 2_666 . . . 168.1(3) ?
Ce1 O13 C15 O14 . . . . -22.0(8) ?
Ce1 O13 C15 C16 . . . . 157.0(4) ?
O14 C15 C16 C21 . . . . 173.0(4) ?
O13 C15 C16 C21 . . . . -6.1(6) ?
O14 C15 C16 C17 . . . . -6.7(6) ?
O13 C15 C16 C17 . . . . 174.2(4) ?
C21 C16 C17 C18 . . . . 0.8(7) ?
C15 C16 C17 C18 . . . . -179.4(4) ?
C16 C17 C18 C19 . . . . -2.6(8) ?
C16 C17 C18 N5 . . . . 174.4(5) ?
O15 N5 C18 C17 . . . . -1.6(8) ?
O16 N5 C18 C17 . . . . 178.2(6) ?
O15 N5 C18 C19 . . . . 175.5(5) ?
O16 N5 C18 C19 . . . . -4.7(8) ?
C17 C18 C19 C20 . . . . 2.4(8) ?
N5 C18 C19 C20 . . . . -174.6(5) ?
C18 C19 C20 C21 . . . . -0.5(8) ?
C18 C19 C20 N6 . . . . -179.6(4) ?
O18 N6 C20 C21 . . . . -5.9(8) ?
O17 N6 C20 C21 . . . . 174.4(5) ?
O18 N6 C20 C19 . . . . 173.1(6) ?
O17 N6 C20 C19 . . . . -6.5(8) ?
C17 C16 C21 C20 . . . . 1.0(7) ?
C15 C16 C21 C20 . . . . -178.7(4) ?
C19 C20 C21 C16 . . . . -1.1(7) ?
N6 C20 C21 C16 . . . . 177.9(4) ?
Ce1 O20 C22 O19 2_666 . . . -5.1(6) ?
Ce1 O20 C22 C25 2_666 . . . 174.2(3) ?
O21 N7 C23 C28 . . . . 171.8(6) ?
O22 N7 C23 C28 . . . . -7.6(8) ?
O21 N7 C23 C24 . . . . -6.8(8) ?
O22 N7 C23 C24 . . . . 173.9(6) ?
C28 C23 C24 C25 . . . . -0.1(8) ?
N7 C23 C24 C25 . . . . 178.5(4) ?
C23 C24 C25 C26 . . . . 1.0(7) ?
C23 C24 C25 C22 . . . . -176.2(4) ?
O20 C22 C25 C26 . . . . 179.8(4) ?
O19 C22 C25 C26 . . . . -0.9(6) ?
O20 C22 C25 C24 . . . . -3.0(6) ?
O19 C22 C25 C24 . . . . 176.3(4) ?
C24 C25 C26 C27 . . . . -1.8(7) ?
C22 C25 C26 C27 . . . . 175.3(4) ?
C25 C26 C27 C28 . . . . 1.8(8) ?
C25 C26 C27 N8 . . . . -177.3(5) ?
O24 N8 C27 C28 . . . . 167.5(6) ?
O23 N8 C27 C28 . . . . -13.9(9) ?
O24 N8 C27 C26 . . . . -13.3(9) ?
O23 N8 C27 C26 . . . . 165.3(6) ?
C24 C23 C28 C27 . . . . 0.1(8) ?
N7 C23 C28 C27 . . . . -178.4(5) ?
C26 C27 C28 C23 . . . . -1.0(8) ?
N8 C27 C28 C23 . . . . 178.2(5) ?
Ce2 O25 C29 O26 . . . . -29.4(9) ?
Ce2 O25 C29 C30 . . . . 151.1(4) ?
Ce2 O26 C29 O25 2_777 . . . -10.2(7) ?
Ce2 O26 C29 C30 2_777 . . . 169.4(3) ?
O25 C29 C30 C31 . . . . -169.1(4) ?
O26 C29 C30 C31 . . . . 11.3(6) ?
O25 C29 C30 C35 . . . . 8.6(6) ?
O26 C29 C30 C35 . . . . -171.0(4) ?
C35 C30 C31 C32 . . . . 0.6(7) ?
C29 C30 C31 C32 . . . . 178.3(4) ?
C30 C31 C32 C33 . . . . 0.7(8) ?
C30 C31 C32 N9 . . . . -179.6(5) ?
O28 N9 C32 C31 . . . . -152.9(5) ?
O27 N9 C32 C31 . . . . 27.8(8) ?
O28 N9 C32 C33 . . . . 26.8(8) ?
O27 N9 C32 C33 . . . . -152.4(6) ?
C31 C32 C33 C34 . . . . -1.7(8) ?
N9 C32 C33 C34 . . . . 178.5(5) ?
C32 C33 C34 C35 . . . . 1.6(8) ?
C32 C33 C34 N10 . . . . -179.0(4) ?
O30 N10 C34 C33 . . . . -177.2(6) ?
O29 N10 C34 C33 . . . . 3.4(8) ?
O30 N10 C34 C35 . . . . 2.2(8) ?
O29 N10 C34 C35 . . . . -177.2(5) ?
C33 C34 C35 C30 . . . . -0.4(7) ?
N10 C34 C35 C30 . . . . -179.8(4) ?
C31 C30 C35 C34 . . . . -0.7(7) ?
C29 C30 C35 C34 . . . . -178.5(4) ?
Ce2 O31 C36 O32 . . . . 5.7(5) ?
Ce2 O31 C36 C37 . . . . -173.6(3) ?
Ce2 O32 C36 O31 2_777 . . . -143.5(9) ?
Ce2 O32 C36 C37 2_777 . . . 35.8(14) ?
O31 C36 C37 C42 . . . . 12.9(6) ?
O32 C36 C37 C42 . . . . -166.5(4) ?
O31 C36 C37 C38 . . . . -170.0(4) ?
O32 C36 C37 C38 . . . . 10.7(7) ?
C42 C37 C38 C39 . . . . -0.6(7) ?
C36 C37 C38 C39 . . . . -177.7(4) ?
C37 C38 C39 C40 . . . . 0.9(8) ?
C37 C38 C39 N11 . . . . 178.3(5) ?
O33 N11 C39 C40 . . . . -177.4(6) ?
O34 N11 C39 C40 . . . . 1.0(9) ?
O33 N11 C39 C38 . . . . 5.1(8) ?
O34 N11 C39 C38 . . . . -176.5(6) ?
C38 C39 C40 C41 . . . . -0.2(8) ?
N11 C39 C40 C41 . . . . -177.6(5) ?
C39 C40 C41 C42 . . . . -0.8(8) ?
C39 C40 C41 N12 . . . . 175.6(5) ?
O36 N12 C41 C40 . . . . -168.2(6) ?
O35 N12 C41 C40 . . . . 9.7(8) ?
O36 N12 C41 C42 . . . . 8.3(8) ?
O35 N12 C41 C42 . . . . -173.7(6) ?
C40 C41 C42 C37 . . . . 1.0(8) ?
N12 C41 C42 C37 . . . . -175.4(5) ?
C38 C37 C42 C41 . . . . -0.3(7) ?
C36 C37 C42 C41 . . . . 176.9(4) ?
O37 S1' C43 S1 . . . . -52.5(5) ?
C44 S1' C43 S1 . . . . 61.4(5) ?
O37 S1 C43 S1' . . . . 50.8(5) ?
C44 S1 C43 S1' . . . . -59.4(4) ?
O37 S1' C44 S1 . . . . 50.2(6) ?
C43 S1' C44 S1 . . . . -61.4(5) ?
O37 S1 C44 S1' . . . . -48.3(5) ?
C43 S1 C44 S1' . . . . 60.0(5) ?
O38 S2' C45 S2 . . . . 52.3(5) ?
C46 S2' C45 S2 . . . . -61.1(4) ?
O38 S2 C45 S2' . . . . -49.9(4) ?
C46 S2 C45 S2' . . . . 60.9(4) ?
O38 S2' C46 S2 . . . . -48.6(5) ?
C45 S2' C46 S2 . . . . 61.5(4) ?
O38 S2 C46 S2' . . . . 46.2(4) ?
C45 S2 C46 S2' . . . . -61.2(4) ?
