#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501500.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_4501500
loop_
_publ_author_name
'Feng, Rui'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Yan, Chun-Feng'
'Hong, Mao-Chun'
_publ_section_title
;
 Structures and Photoluminescent Properties of the Lanthanide Coordination
 Complexes with Hydroxyquinoline Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2306
_journal_paper_doi               10.1021/cg100026d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C60 H44 Ce2 N6 O22, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C66 H62 Ce2 N8 O26'
_chemical_formula_weight         1663.48
_chemical_name_systematic
; 
 ? 
;
_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                94.113(2)
_cell_angle_beta                 112.814(4)
_cell_angle_gamma                96.776(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4001(10)
_cell_length_b                   12.0778(9)
_cell_length_c                   13.2042(12)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.0582
_cell_volume                     1650.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         7071
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+2.0959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                5208
_reflns_number_total             5571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100026d_si_001.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4501500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.117766(17) 0.012153(15) 0.167334(14) 0.01918(7) Uani 1 1 d .
O1 O 0.2965(2) 0.17651(19) 0.21216(18) 0.0253(5) Uani 1 1 d .
O7 O 0.0414(2) 0.12629(18) 0.00976(18) 0.0261(5) Uani 1 1 d .
O5 O -0.2252(2) 0.0285(2) -0.04154(19) 0.0283(6) Uani 1 1 d .
O9 O 0.1340(3) 0.4774(2) 0.2954(2) 0.0408(7) Uani 1 1 d .
O2 O 0.2040(2) 0.1758(2) 0.3301(2) 0.0338(6) Uani 1 1 d .
O6 O -0.4136(3) 0.0773(3) 0.3134(2) 0.0439(7) Uani 1 1 d .
O10 O 0.3320(3) -0.0432(2) 0.2946(2) 0.0361(7) Uani 1 1 d .
O3 O 0.6360(3) 0.2684(2) 0.6757(2) 0.0391(7) Uani 1 1 d .
O8 O -0.0784(3) 0.2052(2) -0.1314(2) 0.0433(7) Uani 1 1 d .
O4 O -0.0980(2) 0.0527(2) 0.1389(2) 0.0367(6) Uani 1 1 d .
N2 N -0.5028(3) 0.1447(2) 0.1509(2) 0.0267(7) Uani 1 1 d .
H2 H -0.5604 0.1656 0.1717 0.032 Uiso 1 1 calc R
N3 N 0.1804(3) 0.5339(2) 0.1529(2) 0.0323(7) Uani 1 1 d .
H3 H 0.2139 0.5993 0.1904 0.039 Uiso 1 1 calc R
N1 N 0.6412(3) 0.3912(2) 0.5558(2) 0.0293(7) Uani 1 1 d .
H1 H 0.7097 0.4290 0.6073 0.035 Uiso 1 1 calc R
C11 C -0.2034(3) 0.0542(3) 0.0583(3) 0.0256(8) Uani 1 1 d .
C15 C -0.5138(3) 0.1615(3) 0.0453(3) 0.0241(8) Uani 1 1 d .
C2 C 0.4189(3) 0.2752(3) 0.3931(3) 0.0232(7) Uani 1 1 d .
C1 C 0.2973(3) 0.2067(3) 0.3066(3) 0.0222(7) Uani 1 1 d .
C16 C -0.4206(3) 0.1320(3) 0.0086(3) 0.0220(7) Uani 1 1 d .
C12 C -0.3121(3) 0.0890(3) 0.0868(3) 0.0220(7) Uani 1 1 d .
C6 C 0.4863(3) 0.3701(3) 0.3668(3) 0.0227(7) Uani 1 1 d .
C13 C -0.3079(3) 0.0744(3) 0.1887(3) 0.0285(8) Uani 1 1 d .
H13 H -0.2370 0.0480 0.2383 0.034 Uiso 1 1 calc R
C23 C 0.0706(3) 0.3482(3) 0.1328(3) 0.0285(8) Uani 1 1 d .
H23 H 0.0341 0.2921 0.1612 0.034 Uiso 1 1 calc R
C20 C -0.6212(4) 0.2058(3) -0.0231(3) 0.0312(9) Uani 1 1 d .
H20 H -0.6819 0.2250 0.0032 0.037 Uiso 1 1 calc R
C17 C -0.4393(3) 0.1488(3) -0.1008(3) 0.0256(8) Uani 1 1 d .
H17 H -0.3791 0.1304 -0.1280 0.031 Uiso 1 1 calc R
C22 C 0.0685(3) 0.3268(3) 0.0305(3) 0.0237(8) Uani 1 1 d .
C21 C 0.0055(3) 0.2126(3) -0.0357(3) 0.0249(8) Uani 1 1 d .
C18 C -0.5446(4) 0.1918(3) -0.1679(3) 0.0328(9) Uani 1 1 d .
H18 H -0.5552 0.2018 -0.2400 0.039 Uiso 1 1 calc R
C4 C 0.5846(3) 0.2990(3) 0.5817(3) 0.0274(8) Uani 1 1 d .
C26 C 0.1256(3) 0.4110(3) -0.0163(3) 0.0269(8) Uani 1 1 d .
C14 C -0.4084(3) 0.0980(3) 0.2238(3) 0.0286(8) Uani 1 1 d .
C10 C 0.6658(3) 0.5255(3) 0.4375(3) 0.0329(9) Uani 1 1 d .
H10 H 0.7385 0.5648 0.4958 0.039 Uiso 1 1 calc R
C5 C 0.5985(3) 0.4298(3) 0.4539(3) 0.0243(8) Uani 1 1 d .
C7 C 0.4469(4) 0.4103(3) 0.2634(3) 0.0306(8) Uani 1 1 d .
H7 H 0.3732 0.3731 0.2047 0.037 Uiso 1 1 calc R
C3 C 0.4648(3) 0.2421(3) 0.4944(3) 0.0287(8) Uani 1 1 d .
H3A H 0.4185 0.1812 0.5091 0.034 Uiso 1 1 calc R
C25 C 0.1834(3) 0.5151(3) 0.0491(3) 0.0292(8) Uani 1 1 d .
C24 C 0.1282(3) 0.4563(3) 0.1997(3) 0.0324(9) Uani 1 1 d .
C28 C 0.1903(4) 0.4794(4) -0.1566(4) 0.0460(11) Uani 1 1 d .
H28 H 0.1926 0.4681 -0.2262 0.055 Uiso 1 1 calc R
C9 C 0.6254(4) 0.5621(3) 0.3358(3) 0.0384(10) Uani 1 1 d .
H9 H 0.6710 0.6260 0.3249 0.046 Uiso 1 1 calc R
C19 C -0.6357(4) 0.2205(3) -0.1288(3) 0.0382(10) Uani 1 1 d .
H19 H -0.7066 0.2498 -0.1747 0.046 Uiso 1 1 calc R
C27 C 0.1290(4) 0.3954(3) -0.1214(3) 0.0344(9) Uani 1 1 d .
H27 H 0.0896 0.3279 -0.1673 0.041 Uiso 1 1 calc R
C8 C 0.5160(4) 0.5039(3) 0.2480(3) 0.0387(10) Uani 1 1 d .
H8 H 0.4898 0.5287 0.1787 0.046 Uiso 1 1 calc R
C30 C 0.2446(4) 0.5993(3) 0.0121(4) 0.0429(10) Uani 1 1 d .
H30 H 0.2826 0.6679 0.0563 0.052 Uiso 1 1 calc R
C29 C 0.2489(4) 0.5808(4) -0.0895(4) 0.0516(12) Uani 1 1 d .
H29 H 0.2913 0.6365 -0.1138 0.062 Uiso 1 1 calc R
O12 O -0.1055(3) 0.8186(3) 0.3904(3) 0.0747(11) Uani 1 1 d .
N4 N 0.0254(4) 0.7232(3) 0.5183(3) 0.0495(9) Uani 1 1 d .
C33 C -0.0653(5) 0.7856(4) 0.4825(5) 0.0608(13) Uani 1 1 d .
H33 H -0.1028 0.8070 0.5306 0.073 Uiso 1 1 calc R
C31 C 0.0680(7) 0.6908(5) 0.6290(5) 0.094(2) Uani 1 1 d .
H31A H 0.1346 0.6454 0.6399 0.142 Uiso 0.50 1 calc PR
H31B H -0.0034 0.6484 0.6378 0.142 Uiso 0.50 1 calc PR
H31C H 0.1009 0.7569 0.6825 0.142 Uiso 0.50 1 calc PR
H31D H 0.0201 0.7217 0.6669 0.142 Uiso 0.50 1 calc PR
H31E H 0.1581 0.7188 0.6690 0.142 Uiso 0.50 1 calc PR
H31F H 0.0538 0.6103 0.6243 0.142 Uiso 0.50 1 calc PR
C32 C 0.0921(8) 0.6926(6) 0.4508(6) 0.125(3) Uani 1 1 d .
H32A H 0.0571 0.7223 0.3816 0.187 Uiso 1 1 calc R
H32B H 0.0819 0.6121 0.4372 0.187 Uiso 1 1 calc R
H32C H 0.1821 0.7227 0.4884 0.187 Uiso 1 1 calc R
O11 O 0.0773(3) -0.0523(3) 0.3274(2) 0.0485(8) Uani 1 1 d .
H10A H 0.336(5) -0.102(4) 0.307(4) 0.058 Uiso 1 1 d .
H10B H 0.406(5) -0.010(4) 0.312(4) 0.058 Uiso 1 1 d .
H11A H 0.016(5) -0.099(4) 0.328(4) 0.058 Uiso 1 1 d .
H11B H 0.128(5) -0.031(4) 0.386(4) 0.058 Uiso 1 1 d .
O13 O 0.2279(4) 0.0176(4) 0.5408(3) 0.1045(16) Uani 1 1 d .
H13B H 0.2220 0.0801 0.5634 0.125 Uiso 1 1 d R
H13A H 0.2879 -0.0346 0.5714 0.125 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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O4 Ce1 O5 133.89(8) . 2
O4 Ce1 O11 74.68(10) . .
O5 Ce1 O11 143.26(10) 2 .
O4 Ce1 O7 70.56(8) . .
O5 Ce1 O7 71.32(8) 2 .
O11 Ce1 O7 144.22(10) . .
O4 Ce1 O1 117.98(8) . .
O5 Ce1 O1 74.59(7) 2 .
O11 Ce1 O1 116.16(9) . .
O7 Ce1 O1 74.56(7) . .
O4 Ce1 O10 149.24(9) . .
O5 Ce1 O10 76.14(9) 2 .
O11 Ce1 O10 75.24(10) . .
O7 Ce1 O10 137.42(9) . .
O1 Ce1 O10 70.81(8) . .
O4 Ce1 O8 101.92(9) . 2
O5 Ce1 O8 76.55(9) 2 2
O11 Ce1 O8 74.51(10) . 2
O7 Ce1 O8 120.64(7) . 2
O1 Ce1 O8 140.06(8) . 2
O10 Ce1 O8 75.91(9) . 2
O4 Ce1 O2 86.14(8) . .
O5 Ce1 O2 124.45(8) 2 .
O11 Ce1 O2 70.68(10) . .
O7 Ce1 O2 98.45(8) . .
O1 Ce1 O2 50.58(7) . .
O10 Ce1 O2 78.02(9) . .
O8 Ce1 O2 140.67(8) 2 .
O4 Ce1 O7 74.96(8) . 2
O5 Ce1 O7 69.58(8) 2 2
O11 Ce1 O7 106.49(9) . 2
O7 Ce1 O7 72.50(8) . 2
O1 Ce1 O7 137.25(7) . 2
O10 Ce1 O7 120.22(8) . 2
O8 Ce1 O7 49.70(7) 2 2
O2 Ce1 O7 160.83(8) . 2
O4 Ce1 C1 105.96(9) . .
O5 Ce1 C1 99.09(9) 2 .
O11 Ce1 C1 91.39(10) . .
O7 Ce1 C1 90.14(8) . .
O1 Ce1 C1 25.90(8) . .
O10 Ce1 C1 68.51(9) . .
O8 Ce1 C1 144.07(8) 2 .
O2 Ce1 C1 25.36(8) . .
O7 Ce1 C1 161.44(8) 2 .
O4 Ce1 C21 88.45(9) . 2
O5 Ce1 C21 71.45(9) 2 2
O11 Ce1 C21 90.23(10) . 2
O7 Ce1 C21 96.98(8) . 2
O1 Ce1 C21 145.91(9) . 2
O10 Ce1 C21 97.95(9) . 2
O8 Ce1 C21 24.49(8) 2 2
O2 Ce1 C21 160.91(9) . 2
O7 Ce1 C21 25.21(8) 2 2
C1 Ce1 C21 165.41(9) . 2
O4 Ce1 Ce1 68.54(6) . 2
O5 Ce1 Ce1 65.46(5) 2 2
O11 Ce1 Ce1 132.08(8) . 2
O7 Ce1 Ce1 37.38(5) . 2
O1 Ce1 Ce1 107.87(5) . 2
O10 Ce1 Ce1 139.87(7) . 2
O8 Ce1 Ce1 84.01(5) 2 2
O2 Ce1 Ce1 133.62(6) . 2
O7 Ce1 Ce1 35.12(5) 2 2
C1 Ce1 Ce1 127.22(6) . 2
C21 Ce1 Ce1 59.83(6) 2 2
C1 O1 Ce1 93.74(19) . .
C21 O7 Ce1 155.6(2) . .
C21 O7 Ce1 92.47(19) . 2
Ce1 O7 Ce1 107.50(8) . 2
C11 O5 Ce1 142.5(2) . 2
C1 O2 Ce1 90.79(19) . .
Ce1 O10 H10A 121(4) . .
Ce1 O10 H10B 128(3) . .
H10A O10 H10B 109(5) . .
C21 O8 Ce1 95.9(2) . 2
C11 O4 Ce1 137.6(2) . .
C14 N2 C15 125.0(3) . .
C14 N2 H2 117.5 . .
C15 N2 H2 117.5 . .
C24 N3 C25 124.6(3) . .
C24 N3 H3 117.7 . .
C25 N3 H3 117.7 . .
C4 N1 C5 125.6(3) . .
C4 N1 H1 117.2 . .
C5 N1 H1 117.2 . .
O5 C11 O4 125.3(3) . .
O5 C11 C12 118.2(3) . .
O4 C11 C12 116.4(3) . .
N2 C15 C16 119.8(3) . .
N2 C15 C20 118.3(3) . .
C16 C15 C20 121.9(3) . .
C3 C2 C6 121.2(3) . .
C3 C2 C1 117.6(3) . .
C6 C2 C1 121.2(3) . .
O2 C1 O1 121.5(3) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 118.0(3) . .
O2 C1 Ce1 63.85(17) . .
O1 C1 Ce1 60.35(16) . .
C2 C1 Ce1 159.5(2) . .
C15 C16 C17 116.9(3) . .
C15 C16 C12 117.4(3) . .
C17 C16 C12 125.8(3) . .
C13 C12 C16 119.5(3) . .
C13 C12 C11 117.4(3) . .
C16 C12 C11 123.0(3) . .
C7 C6 C5 117.7(3) . .
C7 C6 C2 125.3(3) . .
C5 C6 C2 116.9(3) . .
C12 C13 C14 123.0(3) . .
C12 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C22 C23 C24 121.7(3) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C19 C20 C15 119.3(3) . .
C19 C20 H20 120.4 . .
C15 C20 H20 120.4 . .
C18 C17 C16 121.3(3) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C23 C22 C26 121.0(3) . .
C23 C22 C21 119.2(3) . .
C26 C22 C21 119.8(3) . .
O8 C21 O7 122.0(3) . .
O8 C21 C22 120.2(3) . .
O7 C21 C22 117.8(3) . .
O8 C21 Ce1 59.66(17) . 2
O7 C21 Ce1 62.33(17) . 2
C22 C21 Ce1 179.6(3) . 2
C17 C18 C19 120.4(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
O3 C4 N1 120.0(3) . .
O3 C4 C3 124.8(3) . .
N1 C4 C3 115.2(3) . .
C27 C26 C25 118.0(3) . .
C27 C26 C22 124.7(3) . .
C25 C26 C22 117.3(3) . .
O6 C14 N2 119.8(3) . .
O6 C14 C13 125.0(3) . .
N2 C14 C13 115.1(3) . .
C9 C10 C5 120.1(3) . .
C9 C10 H10 120.0 . .
C5 C10 H10 120.0 . .
N1 C5 C10 120.1(3) . .
N1 C5 C6 119.1(3) . .
C10 C5 C6 120.8(3) . .
C8 C7 C6 120.7(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C2 C3 C4 121.8(3) . .
C2 C3 H3A 119.1 . .
C4 C3 H3A 119.1 . .
N3 C25 C30 119.4(3) . .
N3 C25 C26 119.5(3) . .
C30 C25 C26 121.1(4) . .
O9 C24 N3 121.1(3) . .
O9 C24 C23 123.0(4) . .
N3 C24 C23 115.8(3) . .
C27 C28 C29 120.7(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C20 C19 C18 120.3(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C29 C30 C25 119.7(4) . .
C29 C30 H30 120.2 . .
C25 C30 H30 120.2 . .
C30 C29 C28 120.4(4) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C33 N4 C32 120.0(5) . .
C33 N4 C31 121.6(5) . .
C32 N4 C31 118.2(5) . .
O12 C33 N4 125.8(5) . .
O12 C33 H33 117.1 . .
N4 C33 H33 117.1 . .
N4 C31 H31A 109.5 . .
N4 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N4 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N4 C31 H31D 109.5 . .
H31A C31 H31D 141.1 . .
H31B C31 H31D 56.3 . .
H31C C31 H31D 56.3 . .
N4 C31 H31E 109.5 . .
H31A C31 H31E 56.3 . .
H31B C31 H31E 141.1 . .
H31C C31 H31E 56.3 . .
H31D C31 H31E 109.5 . .
N4 C31 H31F 109.5 . .
H31A C31 H31F 56.3 . .
H31B C31 H31F 56.3 . .
H31C C31 H31F 141.1 . .
H31D C31 H31F 109.5 . .
H31E C31 H31F 109.5 . .
N4 C32 H32A 109.5 . .
N4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Ce1 O11 H11A 130(3) . .
Ce1 O11 H11B 118(4) . .
H11A O11 H11B 112(5) . .
H13B O13 H13A 133.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O4 2.455(2) .
Ce1 O5 2.470(2) 2
Ce1 O11 2.488(3) .
Ce1 O7 2.505(2) .
Ce1 O1 2.527(2) .
Ce1 O10 2.569(3) .
Ce1 O8 2.587(2) 2
Ce1 O2 2.605(2) .
Ce1 O7 2.644(2) 2
Ce1 C1 2.901(3) .
Ce1 C21 2.982(3) 2
Ce1 Ce1 4.1533(5) 2
O1 C1 1.270(4) .
O7 C21 1.271(4) .
O7 Ce1 2.644(2) 2
O5 C11 1.252(4) .
O5 Ce1 2.470(2) 2
O9 C24 1.246(4) .
O2 C1 1.243(4) .
O6 C14 1.248(4) .
O10 H10A 0.75(5) .
O10 H10B 0.82(5) .
O3 C4 1.254(4) .
O8 C21 1.243(4) .
O8 Ce1 2.587(2) 2
O4 C11 1.262(4) .
N2 C14 1.349(4) .
N2 C15 1.383(4) .
N2 H2 0.8600 .
N3 C24 1.360(5) .
N3 C25 1.388(5) .
N3 H3 0.8600 .
N1 C4 1.353(4) .
N1 C5 1.378(4) .
N1 H1 0.8600 .
C11 C12 1.520(5) .
C15 C16 1.399(5) .
C15 C20 1.402(5) .
C2 C3 1.344(5) .
C2 C6 1.444(5) .
C2 C1 1.509(4) .
C16 C17 1.409(5) .
C16 C12 1.450(4) .
C12 C13 1.353(5) .
C6 C7 1.404(5) .
C6 C5 1.414(4) .
C13 C14 1.443(5) .
C13 H13 0.9300 .
C23 C22 1.348(5) .
C23 C24 1.448(5) .
C23 H23 0.9300 .
C20 C19 1.368(5) .
C20 H20 0.9300 .
C17 C18 1.373(5) .
C17 H17 0.9300 .
C22 C26 1.444(5) .
C22 C21 1.513(4) .
C21 Ce1 2.982(3) 2
C18 C19 1.393(5) .
C18 H18 0.9300 .
C4 C3 1.453(5) .
C26 C27 1.402(5) .
C26 C25 1.403(5) .
C10 C9 1.365(5) .
C10 C5 1.389(5) .
C10 H10 0.9300 .
C7 C8 1.374(5) .
C7 H7 0.9300 .
C3 H3A 0.9300 .
C25 C30 1.388(5) .
C28 C27 1.374(5) .
C28 C29 1.387(6) .
C28 H28 0.9300 .
C9 C8 1.395(5) .
C9 H9 0.9300 .
C19 H19 0.9300 .
C27 H27 0.9300 .
C8 H8 0.9300 .
C30 C29 1.364(6) .
C30 H30 0.9300 .
C29 H29 0.9300 .
O12 C33 1.235(6) .
N4 C33 1.311(6) .
N4 C32 1.433(7) .
N4 C31 1.450(6) .
C33 H33 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31 H31D 0.9600 .
C31 H31E 0.9600 .
C31 H31F 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O11 H11A 0.85(5) .
O11 H11B 0.77(5) .
O13 H13B 0.8110 .
O13 H13A 0.9764 .
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
N2 H2 O1 0.86 1.92 2.763(4) 167.1 1_455
N3 H3 O3 0.86 2.28 3.095(4) 157.3 2_666
N1 H1 O9 0.86 1.91 2.763(4) 171.6 2_666
O10 H10A O3 0.75(5) 2.08(5) 2.821(4) 170(5) 2_656
O10 H10B O6 0.82(5) 2.19(5) 2.998(4) 166(4) 1_655
O11 H11A O12 0.85(5) 2.07(5) 2.869(5) 158(4) 1_545
O11 H11B O13 0.77(5) 1.92(5) 2.677(5) 169(5) .
O13 H13B O12 0.81 2.13 2.839(5) 146.0 2_566
O13 H13A O6 0.98 1.80 2.690(4) 150.3 2_556
