#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033647.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_7033647
loop_
_publ_author_name
'Meyer, L. V.'
'Schönfeld, F'
'Zurawski, A.'
'Mai, M.'
'Feldmann, C.'
'Müller-Buschbaum, K'
_publ_section_title
;
 A blue luminescent MOF as a rapid turn-off/turn-on detector for H2O, O2
 and CH2Cl2, MeCN: [Ce(Im)3ImH]·ImH.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4070
_journal_page_last               4079
_journal_paper_doi               10.1039/c4dt03578j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C15 H17 Ce N10'
_chemical_formula_weight         477.51
_chemical_name_common            Di-imidazolo-cerium-tri-imidazolate
_chemical_name_systematic
'{(mue-1,2)-tri-imidazolato-imidazolo-  cerium(III)}-imidazole'
_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
_audit_update_record
;
2014-10-07 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.253(5)
_cell_length_b                   14.024(3)
_cell_length_c                   23.455(5)
_cell_measurement_temperature    140(2)
_cell_volume                     7287(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77635
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.04024
_exptl_absorpt_correction_T_min  0.01728
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE Xshape v1.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         22006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                17400
_reflns_number_total             22006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03578j2.cif
_cod_data_source_block           Ce-imidazolate
_cod_depositor_comments          'Adding full bibliography for 7033647.cif.'
_cod_original_cell_volume        7288(3)
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               7033647
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
Ce1 Ce 0.488878(8) 0.797168(13) 0.226355(9) 0.01928(5) Uani 1 1 d .
Ce2 Ce 0.242199(8) 0.644697(12) 0.290758(8) 0.01887(5) Uani 1 1 d .
Ce3 Ce 0.752501(8) 0.557283(12) 0.207636(8) 0.01810(5) Uani 1 1 d .
Ce4 Ce 0.723124(8) 0.699509(13) 0.496385(8) 0.01933(5) Uani 1 1 d .
N1 N 0.41844(14) 0.9284(2) 0.24424(15) 0.0240(6) Uani 1 1 d .
N2 N 0.35863(15) 1.0576(2) 0.23592(16) 0.0278(7) Uani 1 1 d .
N3 N 0.43886(13) 0.7332(2) 0.30159(15) 0.0248(6) Uani 1 1 d .
N4 N 0.35452(15) 0.6821(2) 0.32161(15) 0.0261(6) Uani 1 1 d .
N5 N 0.54594(14) 0.9496(2) 0.21677(15) 0.0255(6) Uani 1 1 d .
N6 N 0.63424(14) 1.0308(2) 0.25231(16) 0.0284(6) Uani 1 1 d .
N7 N 0.57177(13) 0.7200(2) 0.19084(15) 0.0237(6) Uani 1 1 d .
N8 N 0.64436(14) 0.6223(2) 0.17823(15) 0.0252(6) Uani 1 1 d .
N9 N 0.57035(15) 0.8153(2) 0.32661(15) 0.0287(7) Uani 1 1 d .
N10 N 0.63559(14) 0.7771(2) 0.41715(15) 0.0283(6) Uani 1 1 d .
N11 N 0.42607(14) 0.8315(2) 0.11963(15) 0.0256(6) Uani 1 1 d .
N12 N 0.33431(14) 0.8358(2) 0.04939(15) 0.0268(6) Uani 1 1 d .
N13 N 0.44834(15) 0.6244(2) 0.18773(17) 0.0295(7) Uani 1 1 d .
N14 N 0.39823(17) 0.4896(3) 0.1730(2) 0.0389(8) Uani 1 1 d .
N15 N 0.27266(14) 0.4721(2) 0.27287(15) 0.0246(6) Uani 1 1 d .
N16 N 0.26839(14) 0.3200(2) 0.23992(14) 0.0233(6) Uani 1 1 d .
N17 N 0.23718(16) 0.6420(2) 0.17769(15) 0.0281(6) Uani 1 1 d .
N18 N 0.24200(15) 0.6889(2) 0.08678(15) 0.0275(6) Uani 1 1 d .
N19 N 0.27914(15) 0.5742(2) 0.39439(15) 0.0265(6) Uani 1 1 d .
N20 N 0.27859(15) 0.4728(2) 0.46921(15) 0.0276(6) Uani 1 1 d .
N21 N 0.18245(16) 0.7347(2) 0.35398(15) 0.0288(6) Uani 1 1 d .
N22 N 0.14871(18) 0.7408(3) 0.43245(17) 0.0367(8) Uani 1 1 d .
N23 N 0.74029(14) 0.3833(2) 0.23530(14) 0.0236(6) Uani 1 1 d .
N24 N 0.72600(15) 0.2277(2) 0.25260(14) 0.0247(6) Uani 1 1 d .
N25 N 0.73761(15) 0.5602(2) 0.31401(15) 0.0252(6) Uani 1 1 d .
N26 N 0.72280(16) 0.6135(2) 0.39942(14) 0.0279(6) Uani 1 1 d .
N27 N 0.78131(14) 0.9604(2) 0.39267(14) 0.0242(6) Uani 1 1 d .
N28 N 0.77075(14) 0.8443(2) 0.45633(15) 0.0261(6) Uani 1 1 d .
N29 N 0.78960(16) 0.6525(2) 0.12831(15) 0.0280(6) Uani 1 1 d .
N30 N 0.84763(18) 0.6660(3) 0.06968(19) 0.0388(8) Uani 1 1 d .
N31 N 0.62609(16) 0.6785(3) 0.53111(16) 0.0325(7) Uani 1 1 d .
N32 N 0.56021(18) 0.6697(3) 0.58124(19) 0.0377(8) Uani 1 1 d .
N33 N 0.4314(2) 0.8709(3) 0.5098(3) 0.0572(13) Uani 1 1 d .
N34 N 0.5038(2) 0.8585(3) 0.4685(3) 0.0576(13) Uani 1 1 d .
H34 H 0.5225 0.8466 0.4418 0.069 Uiso 1 1 calc R
N35 N 0.49049(19) 0.3322(3) 0.3223(2) 0.0431(9) Uani 1 1 d .
N36 N 0.51168(19) 0.3323(3) 0.2368(2) 0.0427(9) Uani 1 1 d .
H36 H 0.5138 0.3129 0.2018 0.051 Uiso 1 1 calc R
N37 N 0.5219(2) 0.2981(3) 0.1173(2) 0.0463(10) Uani 1 1 d .
N38 N 0.5784(2) 0.3163(4) 0.0584(2) 0.0504(10) Uani 1 1 d .
H38 H 0.6004 0.3443 0.0386 0.061 Uiso 1 1 calc R
N39 N 0.88390(19) 0.3558(3) 0.47820(18) 0.0380(8) Uani 1 1 d .
N40 N 0.84173(19) 0.4400(3) 0.39707(18) 0.0402(9) Uani 1 1 d .
H40 H 0.8140 0.4626 0.3655 0.048 Uiso 1 1 calc R
C1 C 0.37626(17) 0.9843(3) 0.20795(18) 0.0277(7) Uani 1 1 d .
C3 C 0.42869(16) 0.9686(3) 0.30002(18) 0.0281(7) Uani 1 1 d .
C2 C 0.39260(18) 1.0477(3) 0.29502(19) 0.0291(8) Uani 1 1 d .
C4 C 0.37828(17) 0.7351(3) 0.28682(18) 0.0267(7) Uani 1 1 d .
C6 C 0.45533(17) 0.6732(3) 0.35093(18) 0.0286(7) Uani 1 1 d .
C5 C 0.40482(18) 0.6429(3) 0.36314(18) 0.0291(8) Uani 1 1 d .
C7 C 0.60636(17) 0.9482(3) 0.23077(18) 0.0258(7) Uani 1 1 d .
C9 C 0.53360(17) 1.0416(3) 0.2310(2) 0.0305(8) Uani 1 1 d .
C8 C 0.58655(18) 1.0905(3) 0.2526(2) 0.0323(8) Uani 1 1 d .
C10 C 0.61418(17) 0.6536(3) 0.21485(17) 0.0259(7) Uani 1 1 d .
C12 C 0.57521(18) 0.7314(3) 0.13355(19) 0.0298(8) Uani 1 1 d .
C11 C 0.61952(17) 0.6728(3) 0.12607(18) 0.0278(7) Uani 1 1 d .
C13 C 0.60446(17) 0.7483(3) 0.36177(18) 0.0300(8) Uani 1 1 d .
C15 C 0.58086(17) 0.8956(3) 0.36266(18) 0.0293(7) Uani 1 1 d .
C14 C 0.61981(17) 0.8719(3) 0.41686(17) 0.0296(8) Uani 1 1 d .
C16 C 0.37246(18) 0.7890(3) 0.09532(18) 0.0278(7) Uani 1 1 d .
C18 C 0.42209(17) 0.9134(3) 0.08552(18) 0.0265(7) Uani 1 1 d .
C17 C 0.36649(18) 0.9158(3) 0.04334(18) 0.0290(7) Uani 1 1 d .
C19 C 0.4113(2) 0.5691(3) 0.2058(2) 0.0359(9) Uani 1 1 d .
C21 C 0.4594(2) 0.5757(3) 0.1408(2) 0.0338(8) Uani 1 1 d .
C20 C 0.4286(2) 0.4927(3) 0.1311(2) 0.0384(9) Uani 1 1 d .
C22 C 0.23766(16) 0.3995(2) 0.24505(16) 0.0230(6) Uani 1 1 d .
C24 C 0.33037(17) 0.4366(3) 0.28721(18) 0.0275(7) Uani 1 1 d .
C23 C 0.32778(17) 0.3443(3) 0.26718(18) 0.0265(7) Uani 1 1 d .
C25 C 0.24984(18) 0.7117(3) 0.14404(19) 0.0279(7) Uani 1 1 d .
C27 C 0.2199(2) 0.5673(3) 0.13768(19) 0.0307(8) Uani 1 1 d .
C26 C 0.22337(19) 0.5959(3) 0.08307(18) 0.0291(7) Uani 1 1 d .
C28 C 0.27308(18) 0.4847(3) 0.41101(17) 0.0277(7) Uani 1 1 d .
C30 C 0.2894(2) 0.6241(3) 0.4469(2) 0.0373(10) Uani 1 1 d .
C29 C 0.2890(2) 0.5635(3) 0.49183(19) 0.0340(9) Uani 1 1 d .
C31 C 0.1506(2) 0.6913(3) 0.3841(2) 0.0346(9) Uani 1 1 d .
C33 C 0.2028(2) 0.8170(3) 0.3859(2) 0.0324(8) Uani 1 1 d .
C32 C 0.1827(2) 0.8212(3) 0.4347(2) 0.0367(9) Uani 1 1 d .
C34 C 0.76425(17) 0.3020(2) 0.26198(17) 0.0248(7) Uani 1 1 d .
C36 C 0.68100(17) 0.3583(2) 0.20632(18) 0.0250(7) Uani 1 1 d .
C35 C 0.67272(17) 0.2640(3) 0.21646(18) 0.0264(7) Uani 1 1 d .
C37 C 0.75266(18) 0.6232(3) 0.35948(18) 0.0264(7) Uani 1 1 d .
C39 C 0.69249(17) 0.5057(3) 0.32665(17) 0.0256(7) Uani 1 1 d .
C38 C 0.68391(18) 0.5390(3) 0.37758(18) 0.0285(7) Uani 1 1 d .
C40 C 0.75429(17) 0.8783(3) 0.39998(16) 0.0251(7) Uani 1 1 d .
C42 C 0.81896(18) 0.9792(3) 0.44981(18) 0.0281(7) Uani 1 1 d .
C41 C 0.81223(17) 0.9098(3) 0.48835(17) 0.0279(7) Uani 1 1 d .
C43 C 0.8108(2) 0.6098(3) 0.0891(2) 0.0352(9) Uani 1 1 d .
C45 C 0.8146(2) 0.7429(3) 0.1340(2) 0.0338(8) Uani 1 1 d .
C44 C 0.8502(2) 0.7512(3) 0.0983(2) 0.0403(10) Uani 1 1 d .
C46 C 0.6128(2) 0.7053(3) 0.5796(2) 0.0340(9) Uani 1 1 d .
C47 C 0.5779(2) 0.6233(4) 0.4999(2) 0.0475(12) Uani 1 1 d .
C48 C 0.5373(2) 0.6177(4) 0.5309(3) 0.0484(12) Uani 1 1 d .
C49 C 0.4441(3) 0.8464(4) 0.4605(3) 0.0615(17) Uani 1 1 d .
H49 H 0.4156 0.8238 0.4248 0.074 Uiso 1 1 calc R
C51 C 0.4849(3) 0.8989(4) 0.5498(3) 0.0547(14) Uani 1 1 d .
H51 H 0.4897 0.9201 0.5895 0.066 Uiso 1 1 calc R
C50 C 0.5300(3) 0.8921(4) 0.5246(3) 0.0552(14) Uani 1 1 d .
H50 H 0.5713 0.9075 0.5425 0.066 Uiso 1 1 calc R
C52 C 0.4870(2) 0.2846(3) 0.2732(2) 0.0424(10) Uani 1 1 d .
H52 H 0.4690 0.2234 0.2643 0.051 Uiso 1 1 calc R
C54 C 0.5189(2) 0.4157(4) 0.3163(2) 0.0429(10) Uani 1 1 d .
H54 H 0.5275 0.4661 0.3447 0.051 Uiso 1 1 calc R
C53 C 0.5328(2) 0.4162(4) 0.2644(2) 0.0421(10) Uani 1 1 d .
H53 H 0.5531 0.4651 0.2501 0.051 Uiso 1 1 calc R
C55 C 0.5513(2) 0.3597(4) 0.0943(2) 0.0461(11) Uani 1 1 d .
H55 H 0.5530 0.4263 0.1020 0.055 Uiso 1 1 calc R
C57 C 0.5312(3) 0.2120(4) 0.0947(3) 0.0475(12) Uani 1 1 d .
H57 H 0.5154 0.1533 0.1035 0.057 Uiso 1 1 calc R
C56 C 0.5661(2) 0.2216(4) 0.0580(3) 0.0481(12) Uani 1 1 d .
H56 H 0.5791 0.1727 0.0367 0.058 Uiso 1 1 calc R
C58 C 0.8331(2) 0.3760(3) 0.4356(2) 0.0393(9) Uani 1 1 d .
H58 H 0.7952 0.3480 0.4328 0.047 Uiso 1 1 calc R
C60 C 0.9267(2) 0.4119(3) 0.4653(2) 0.0369(9) Uani 1 1 d .
H60 H 0.9681 0.4137 0.4880 0.044 Uiso 1 1 calc R
C59 C 0.90148(19) 0.4643(3) 0.41569(19) 0.0394(10) Uani 1 1 d .
H59 H 0.9212 0.5088 0.3975 0.047 Uiso 1 1 calc R
H1 H 0.3601 0.9701 0.1662 0.029(12) Uiso 1 1 d R
H3 H 0.4562 0.9442 0.3353 0.034(13) Uiso 1 1 d R
H2 H 0.3892 1.0955 0.3252 0.035(13) Uiso 1 1 d R
H4 H 0.3569 0.7674 0.2545 0.043(15) Uiso 1 1 d R
H6 H 0.4954 0.6565 0.3722 0.050(16) Uiso 1 1 d R
H5 H 0.4004 0.6029 0.3935 0.033(13) Uiso 1 1 d R
H7 H 0.6291 0.8906 0.2272 0.043(14) Uiso 1 1 d R
H9 H 0.4938 1.0599 0.2269 0.028(12) Uiso 1 1 d R
H8 H 0.5907 1.1576 0.2611 0.027(11) Uiso 1 1 d R
H10 H 0.6261 0.6363 0.2544 0.036(13) Uiso 1 1 d R
H12 H 0.5478 0.7735 0.1091 0.025(11) Uiso 1 1 d R
H11 H 0.6327 0.6705 0.0891 0.034(13) Uiso 1 1 d R
H13 H 0.6084 0.6854 0.3475 0.051(16) Uiso 1 1 d R
H14 H 0.3752 0.4411 0.1801 0.052(17) Uiso 1 1 d R
H14A H 0.6353 0.9125 0.4490 0.039(14) Uiso 1 1 d R
H16 H 0.3620 0.7358 0.1102 0.044(15) Uiso 1 1 d R
H18 H 0.4561 0.9583 0.0943 0.033(13) Uiso 1 1 d R
H17 H 0.3485 0.9639 0.0127 0.057(18) Uiso 1 1 d R
H19 H 0.3920 0.5813 0.2369 0.051(16) Uiso 1 1 d R
H21 H 0.4895 0.6028 0.1206 0.08(2) Uiso 1 1 d R
H20 H 0.4273 0.4434 0.1026 0.048(16) Uiso 1 1 d R
H22 H 0.1351 0.7176 0.4605 0.07(2) Uiso 1 1 d R
H24 H 0.3651 0.4716 0.3104 0.023(11) Uiso 1 1 d R
H23 H 0.3589 0.3038 0.2696 0.033(13) Uiso 1 1 d R
H25 H 0.2630 0.7729 0.1615 0.032(12) Uiso 1 1 d R
H27 H 0.2115 0.5086 0.1509 0.040(14) Uiso 1 1 d R
H26 H 0.2147 0.5643 0.0477 0.033(13) Uiso 1 1 d R
H28 H 0.2613 0.4313 0.3837 0.057(18) Uiso 1 1 d R
H30A H 0.3034 0.6958 0.4507 0.049(16) Uiso 1 1 d R
H30 H 0.8710 0.6481 0.0464 0.07(2) Uiso 1 1 d R
H31 H 0.1315 0.6359 0.3741 0.036(14) Uiso 1 1 d R
H32 H 0.5453 0.6783 0.6059 0.039(14) Uiso 1 1 d R
H32A H 0.1932 0.8700 0.4644 0.036(13) Uiso 1 1 d R
H36A H 0.6542 0.4023 0.1858 0.031(12) Uiso 1 1 d R
H37 H 0.7803 0.6690 0.3618 0.028(12) Uiso 1 1 d R
H38A H 0.6564 0.5167 0.3985 0.029(12) Uiso 1 1 d R
H42 H 0.8439 1.0355 0.4585 0.042(14) Uiso 1 1 d R
H41 H 0.8321 0.9056 0.5332 0.034(13) Uiso 1 1 d R
H43 H 0.8058 0.5424 0.0798 0.050(16) Uiso 1 1 d R
H45 H 0.8050 0.7878 0.1607 0.06(2) Uiso 1 1 d R
H44 H 0.8743 0.8016 0.0954 0.038(14) Uiso 1 1 d R
H46 H 0.6393 0.7465 0.6127 0.046(15) Uiso 1 1 d R
H47 H 0.5763 0.5867 0.4645 0.058(18) Uiso 1 1 d R
H48 H 0.5028 0.5876 0.5252 0.059(18) Uiso 1 1 d R
H15 H 0.5645 0.9563 0.3463 0.042(14) Uiso 1 1 d R
H22A H 0.1951 0.4026 0.2281 0.019(10) Uiso 1 1 d R
H29 H 0.2944 0.5771 0.5332 0.040(14) Uiso 1 1 d R
H33 H 0.2283 0.8593 0.3724 0.050(16) Uiso 1 1 d R
H34A H 0.8052 0.2990 0.2862 0.039(14) Uiso 1 1 d R
H35 H 0.6384 0.2260 0.2030 0.038(14) Uiso 1 1 d R
H39 H 0.6726 0.4478 0.3004 0.033(13) Uiso 1 1 d R
H40A H 0.7268 0.8452 0.3675 0.033(13) Uiso 1 1 d R
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'
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
N11 Ce1 N9 159.83(11) . .
N11 Ce1 N3 120.20(10) . .
N9 Ce1 N3 76.35(11) . .
N11 Ce1 N7 91.37(11) . .
N9 Ce1 N7 85.41(11) . .
N3 Ce1 N7 128.47(10) . .
N11 Ce1 N5 85.03(10) . .
N9 Ce1 N5 74.81(11) . .
N3 Ce1 N5 135.30(11) . .
N7 Ce1 N5 82.13(10) . .
N11 Ce1 N1 79.71(11) . .
N9 Ce1 N1 96.30(11) . .
N3 Ce1 N1 72.16(10) . .
N7 Ce1 N1 158.71(10) . .
N5 Ce1 N1 77.89(10) . .
N11 Ce1 N13 78.33(11) . .
N9 Ce1 N13 119.56(11) . .
N3 Ce1 N13 74.11(11) . .
N7 Ce1 N13 74.20(10) . .
N5 Ce1 N13 150.52(11) . .
N1 Ce1 N13 121.91(10) . .
N19 Ce2 N4 77.69(11) . .
N19 Ce2 N2 93.87(11) . 2_545
N4 Ce2 N2 163.24(10) . 2_545
N19 Ce2 N16 128.68(10) . 2
N4 Ce2 N16 83.36(10) . 2
N2 Ce2 N16 112.94(10) 2_545 2
N19 Ce2 N15 76.11(10) . .
N4 Ce2 N15 86.05(10) . .
N2 Ce2 N15 77.82(10) 2_545 .
N16 Ce2 N15 149.50(10) 2 .
N19 Ce2 N17 150.23(10) . .
N4 Ce2 N17 90.97(11) . .
N2 Ce2 N17 89.42(12) 2_545 .
N16 Ce2 N17 75.96(10) 2 .
N15 Ce2 N17 75.71(10) . .
N19 Ce2 N21 74.30(11) . .
N4 Ce2 N21 114.30(11) . .
N2 Ce2 N21 76.42(11) 2_545 .
N16 Ce2 N21 71.08(10) 2 .
N15 Ce2 N21 138.90(10) . .
N17 Ce2 N21 134.92(11) . .
N6 Ce3 N24 86.32(11) 2_645 2_655
N6 Ce3 N23 87.10(10) 2_645 .
N24 Ce3 N23 145.22(10) 2_655 .
N6 Ce3 N8 166.69(10) 2_645 .
N24 Ce3 N8 80.39(10) 2_655 .
N23 Ce3 N8 103.39(10) . .
N6 Ce3 N25 94.14(11) 2_645 .
N24 Ce3 N25 72.91(10) 2_655 .
N23 Ce3 N25 73.56(10) . .
N8 Ce3 N25 81.27(11) . .
N6 Ce3 N27 104.52(11) 2_645 2_645
N24 Ce3 N27 141.55(10) 2_655 2_645
N23 Ce3 N27 73.01(10) . 2_645
N8 Ce3 N27 86.60(10) . 2_645
N25 Ce3 N27 140.52(10) . 2_645
N6 Ce3 N29 79.07(11) 2_645 .
N24 Ce3 N29 73.43(10) 2_655 .
N23 Ce3 N29 138.20(10) . .
N8 Ce3 N29 97.71(11) . .
N25 Ce3 N29 146.00(10) . .
N27 Ce3 N29 72.71(10) 2_645 .
N10 Ce4 N20 123.34(11) . 3_666
N10 Ce4 N12 154.80(11) . 4_676
N20 Ce4 N12 76.90(11) 3_666 4_676
N10 Ce4 N18 103.95(11) . 4_676
N20 Ce4 N18 109.36(11) 3_666 4_676
N12 Ce4 N18 79.75(11) 4_676 4_676
N10 Ce4 N26 76.58(11) . .
N20 Ce4 N26 80.77(11) 3_666 .
N12 Ce4 N26 94.02(11) 4_676 .
N18 Ce4 N26 166.23(11) 4_676 .
N10 Ce4 N28 74.83(10) . .
N20 Ce4 N28 153.67(10) 3_666 .
N12 Ce4 N28 81.32(10) 4_676 .
N18 Ce4 N28 80.72(11) 4_676 .
N26 Ce4 N28 86.23(11) . .
N10 Ce4 N31 72.78(11) . .
N20 Ce4 N31 72.50(11) 3_666 .
N12 Ce4 N31 131.49(11) 4_676 .
N18 Ce4 N31 76.14(11) 4_676 .
N26 Ce4 N31 116.59(12) . .
N28 Ce4 N31 133.77(11) . .
C1 N1 C3 104.2(3) . .
C1 N1 Ce1 133.8(3) . .
C3 N1 Ce1 120.7(2) . .
C1 N2 C2 104.2(3) . .
C1 N2 Ce2 129.7(3) . 2
C2 N2 Ce2 119.9(3) . 2
C4 N3 C6 103.2(3) . .
C4 N3 Ce1 118.5(3) . .
C6 N3 Ce1 136.2(2) . .
C4 N4 C5 103.4(3) . .
C4 N4 Ce2 121.2(3) . .
C5 N4 Ce2 133.8(2) . .
C7 N5 C9 103.5(3) . .
C7 N5 Ce1 119.9(2) . .
C9 N5 Ce1 127.3(2) . .
C7 N6 C8 103.0(3) . .
C7 N6 Ce3 126.2(3) . 2_655
C8 N6 Ce3 130.5(2) . 2_655
C10 N7 C12 103.6(3) . .
C10 N7 Ce1 133.1(3) . .
C12 N7 Ce1 122.7(2) . .
C10 N8 C11 103.9(3) . .
C10 N8 Ce3 127.4(3) . .
C11 N8 Ce3 122.2(2) . .
C13 N9 C15 103.5(3) . .
C13 N9 Ce1 129.4(3) . .
C15 N9 Ce1 126.1(2) . .
C13 N10 C14 102.8(3) . .
C13 N10 Ce4 130.9(3) . .
C14 N10 Ce4 124.6(3) . .
C16 N11 C18 103.4(3) . .
C16 N11 Ce1 121.2(3) . .
C18 N11 Ce1 130.2(2) . .
C16 N12 C17 103.5(3) . .
C16 N12 Ce4 128.4(3) . 4_575
C17 N12 Ce4 127.5(2) . 4_575
C19 N13 C21 105.2(3) . .
C19 N13 Ce1 128.7(3) . .
C21 N13 Ce1 126.1(3) . .
C19 N14 C20 108.0(4) . .
C22 N15 C24 104.3(3) . .
C22 N15 Ce2 129.2(2) . .
C24 N15 Ce2 126.4(2) . .
C22 N16 C23 103.8(3) . .
C22 N16 Ce2 144.4(2) . 2_545
C23 N16 Ce2 111.5(2) . 2_545
C25 N17 C27 102.9(3) . .
C25 N17 Ce2 129.3(3) . .
C27 N17 Ce2 127.7(2) . .
C25 N18 C26 103.6(3) . .
C25 N18 Ce4 128.4(3) . 4_575
C26 N18 Ce4 123.9(3) . 4_575
C28 N19 C30 102.9(3) . .
C28 N19 Ce2 128.0(3) . .
C30 N19 Ce2 125.5(2) . .
C28 N20 C29 103.3(3) . .
C28 N20 Ce4 115.7(2) . 3_666
C29 N20 Ce4 140.7(3) . 3_666
C31 N21 C33 104.6(3) . .
C31 N21 Ce2 123.9(3) . .
C33 N21 Ce2 123.5(3) . .
C31 N22 C32 107.0(4) . .
C34 N23 C36 103.0(3) . .
C34 N23 Ce3 150.2(3) . .
C36 N23 Ce3 106.7(2) . .
C34 N24 C35 104.0(3) . .
C34 N24 Ce3 128.2(2) . 2_645
C35 N24 Ce3 127.8(2) . 2_645
C37 N25 C39 102.8(3) . .
C37 N25 Ce3 133.4(3) . .
C39 N25 Ce3 121.1(2) . .
C37 N26 C38 103.9(3) . .
C37 N26 Ce4 135.4(3) . .
C38 N26 Ce4 120.7(3) . .
C40 N27 C42 102.8(3) . .
C40 N27 Ce3 122.2(2) . 2_655
C42 N27 Ce3 134.3(2) . 2_655
C40 N28 C41 104.1(3) . .
C40 N28 Ce4 126.9(3) . .
C41 N28 Ce4 128.6(2) . .
C43 N29 C45 104.4(3) . .
C43 N29 Ce3 122.4(3) . .
C45 N29 Ce3 127.9(3) . .
C43 N30 C44 106.5(4) . .
C46 N31 C47 104.6(4) . .
C46 N31 Ce4 132.8(3) . .
C47 N31 Ce4 122.3(3) . .
C46 N32 C48 107.4(4) . .
C49 N33 C51 106.1(5) . .
C49 N34 C50 108.6(5) . .
C52 N35 C54 104.3(4) . .
C52 N36 C53 106.9(4) . .
C55 N37 C57 105.0(4) . .
C55 N38 C56 108.0(5) . .
C58 N39 C60 104.5(4) . .
C58 N40 C59 107.4(4) . .
N1 C1 N2 114.2(4) . .
C2 C3 N1 108.9(3) . .
C3 C2 N2 108.4(3) . .
N4 C4 N3 115.2(3) . .
C5 C6 N3 109.1(3) . .
C6 C5 N4 109.1(3) . .
N5 C7 N6 115.3(3) . .
C8 C9 N5 109.1(3) . .
C9 C8 N6 109.0(3) . .
N8 C10 N7 114.7(3) . .
C11 C12 N7 108.9(3) . .
C12 C11 N8 108.9(3) . .
N9 C13 N10 115.4(4) . .
C14 C15 N9 108.4(3) . .
C15 C14 N10 109.9(4) . .
N12 C16 N11 115.2(3) . .
C17 C18 N11 108.7(3) . .
C18 C17 N12 109.2(3) . .
N13 C19 N14 111.2(4) . .
C20 C21 N13 110.0(4) . .
C21 C20 N14 105.6(4) . .
N15 C22 N16 114.3(3) . .
C23 C24 N15 108.7(3) . .
C24 C23 N16 109.0(3) . .
N18 C25 N17 115.3(3) . .
C26 C27 N17 108.9(3) . .
C27 C26 N18 109.2(3) . .
N19 C28 N20 115.4(3) . .
C29 C30 N19 109.7(3) . .
C30 C29 N20 108.8(4) . .
N21 C31 N22 112.5(4) . .
C32 C33 N21 110.0(4) . .
C33 C32 N22 105.9(4) . .
N23 C34 N24 115.0(3) . .
C35 C36 N23 109.4(3) . .
C36 C35 N24 108.6(3) . .
N26 C37 N25 115.1(3) . .
C38 C39 N25 108.6(3) . .
C39 C38 N26 109.6(3) . .
N28 C40 N27 115.0(3) . .
C41 C42 N27 109.7(3) . .
C42 C41 N28 108.4(3) . .
N29 C43 N30 112.6(4) . .
C44 C45 N29 109.8(4) . .
C45 C44 N30 106.7(4) . .
N31 C46 N32 112.0(4) . .
C48 C47 N31 109.5(5) . .
N32 C48 C47 106.4(4) . .
N33 C49 N34 109.7(7) . .
C50 C51 N33 110.0(6) . .
N34 C50 C51 105.6(6) . .
N35 C52 N36 112.4(5) . .
C53 C54 N35 110.6(5) . .
C54 C53 N36 105.9(4) . .
N37 C55 N38 111.2(5) . .
C56 C57 N37 110.8(5) . .
N38 C56 C57 105.0(5) . .
N39 C58 N40 111.9(4) . .
C59 C60 N39 110.4(4) . .
C60 C59 N40 105.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 N11 2.532(3) .
Ce1 N9 2.545(3) .
Ce1 N3 2.553(3) .
Ce1 N7 2.561(3) .
Ce1 N5 2.562(3) .
Ce1 N1 2.581(3) .
Ce1 N13 2.657(3) .
Ce2 N19 2.521(3) .
Ce2 N4 2.544(3) .
Ce2 N2 2.547(3) 2_545
Ce2 N16 2.553(3) 2
Ce2 N15 2.592(3) .
Ce2 N17 2.619(3) .
Ce2 N21 2.641(3) .
Ce3 N6 2.540(3) 2_645
Ce3 N24 2.559(3) 2_655
Ce3 N23 2.562(3) .
Ce3 N8 2.564(3) .
Ce3 N25 2.621(3) .
Ce3 N27 2.622(3) 2_645
Ce3 N29 2.639(3) .
Ce4 N10 2.546(3) .
Ce4 N20 2.551(3) 3_666
Ce4 N12 2.554(3) 4_676
Ce4 N18 2.563(3) 4_676
Ce4 N26 2.572(3) .
Ce4 N28 2.620(3) .
Ce4 N31 2.638(4) .
N1 C1 1.339(5) .
N1 C3 1.377(5) .
N2 C1 1.349(5) .
N2 C2 1.378(6) .
N2 Ce2 2.547(3) 2
N3 C4 1.345(5) .
N3 C6 1.387(5) .
N4 C4 1.341(5) .
N4 C5 1.388(5) .
N5 C7 1.342(5) .
N5 C9 1.384(5) .
N6 C7 1.348(5) .
N6 C8 1.391(5) .
N6 Ce3 2.540(3) 2_655
N7 C10 1.349(5) .
N7 C12 1.380(5) .
N8 C10 1.338(5) .
N8 C11 1.380(5) .
N9 C13 1.339(5) .
N9 C15 1.385(5) .
N10 C13 1.343(5) .
N10 C14 1.379(5) .
N11 C16 1.342(5) .
N11 C18 1.387(5) .
N12 C16 1.341(5) .
N12 C17 1.379(5) .
N12 Ce4 2.554(3) 4_575
N13 C19 1.322(5) .
N13 C21 1.385(6) .
N14 C19 1.336(6) .
N14 C20 1.373(7) .
N15 C22 1.343(5) .
N15 C24 1.374(5) .
N16 C22 1.349(4) .
N16 C23 1.377(5) .
N16 Ce2 2.553(3) 2_545
N17 C25 1.344(5) .
N17 C27 1.383(5) .
N18 C25 1.338(5) .
N18 C26 1.368(5) .
N18 Ce4 2.563(3) 4_575
N19 C28 1.335(5) .
N19 C30 1.373(5) .
N20 C28 1.342(5) .
N20 C29 1.372(5) .
N20 Ce4 2.551(3) 3_666
N21 C31 1.318(5) .
N21 C33 1.380(5) .
N22 C31 1.342(6) .
N22 C32 1.368(6) .
N23 C34 1.339(5) .
N23 C36 1.385(5) .
N24 C34 1.344(5) .
N24 C35 1.369(5) .
N24 Ce3 2.559(3) 2_645
N25 C37 1.346(5) .
N25 C39 1.401(5) .
N26 C37 1.332(5) .
N26 C38 1.375(5) .
N27 C40 1.348(5) .
N27 C42 1.385(5) .
N27 Ce3 2.622(3) 2_655
N28 C40 1.346(5) .
N28 C41 1.377(5) .
N29 C43 1.313(6) .
N29 C45 1.385(5) .
N30 C43 1.340(5) .
N30 C44 1.364(6) .
N31 C46 1.321(6) .
N31 C47 1.375(6) .
N32 C46 1.332(6) .
N32 C48 1.352(7) .
N33 C49 1.322(8) .
N33 C51 1.369(9) .
N34 C49 1.355(8) .
N34 C50 1.355(9) .
N35 C52 1.312(7) .
N35 C54 1.372(7) .
N36 C52 1.342(6) .
N36 C53 1.361(7) .
N37 C55 1.314(7) .
N37 C57 1.362(7) .
N38 C55 1.343(7) .
N38 C56 1.357(7) .
N39 C58 1.325(6) .
N39 C60 1.372(6) .
N40 C58 1.331(7) .
N40 C59 1.367(6) .
C3 C2 1.374(5) .
C6 C5 1.359(6) .
C9 C8 1.366(5) .
C12 C11 1.370(5) .
C15 C14 1.359(5) .
C18 C17 1.369(5) .
C21 C20 1.349(6) .
C24 C23 1.373(5) .
C27 C26 1.368(6) .
C30 C29 1.356(6) .
C33 C32 1.363(6) .
C36 C35 1.367(5) .
C39 C38 1.353(5) .
C42 C41 1.370(5) .
C45 C44 1.348(6) .
C47 C48 1.358(7) .
C51 C50 1.355(8) .
C54 C53 1.351(7) .
C57 C56 1.358(8) .
C60 C59 1.350(6) .
