#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317273.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_4317273
loop_
_publ_author_name
'Yinfeng Han'
'Xiaoyan Li'
'Liqing Li'
'Chunlin Ma'
'Zhen Shen'
'You Song'
'Xiaozeng You'
_publ_contact_author_email       hanyfeng@yahoo.cn
_publ_contact_author_name        'Yinfeng Han'
_publ_section_title
;
 Structures and Properties of Porous Coordination Polymers Based on
 Lanthanide Carboxylate Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10781
_journal_page_last               10787
_journal_paper_doi               10.1021/ic902194g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C42 H30 Ce2 N6 O15'
_chemical_formula_sum            'C42 H30 Ce2 N6 O15'
_chemical_formula_weight         1138.96
_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-2000
_cell_angle_alpha                99.8660(10)
_cell_angle_beta                 95.6170(10)
_cell_angle_gamma                115.060(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7428(17)
_cell_length_b                   16.5562(19)
_cell_length_c                   16.976(2)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.43
_cell_volume                     3876.2(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18927
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.270
_refine_diff_density_min         -3.639
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         13278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                10168
_reflns_number_total             13278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902194g_si_002_11.cif
_cod_data_source_block           12Ce
_cod_original_cell_volume        3876.1(8)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4317273
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.52894(4) 0.53929(4) 0.63452(3) 0.01710(17) Uani 1 1 d U . .
Ce2 Ce 0.55302(5) 0.48262(4) 0.86026(4) 0.02639(19) Uani 1 1 d U . .
O1 O 0.4306(6) 0.4942(5) 0.7464(4) 0.0318(18) Uani 1 1 d . . .
O2 O 0.3749(5) 0.4490(5) 0.8480(4) 0.0307(13) Uani 1 1 d U . .
O3 O -0.3939(6) 0.4241(6) 0.4085(5) 0.038(2) Uani 1 1 d . . .
O4 O -0.4009(5) 0.4826(5) 0.5315(5) 0.0335(18) Uani 1 1 d . . .
O5 O 0.5445(8) 0.6206(6) 0.9221(6) 0.054(3) Uani 1 1 d . . .
O7 O 0.6478(5) 0.6016(5) 0.7959(5) 0.0370(13) Uani 1 1 d U . .
O8 O 0.7133(6) 0.6381(6) 0.6928(5) 0.0427(16) Uani 1 1 d U . .
O9 O 0.6003(5) 0.6617(5) 0.5599(4) 0.0302(15) Uani 1 1 d U . .
O10 O 0.6018(6) 0.6147(5) 0.4302(5) 0.036(2) Uani 1 1 d . . .
O11 O 0.5550(6) 0.4160(5) 0.6978(5) 0.0344(19) Uani 1 1 d . . .
O12 O 0.4676(7) 0.3218(5) 0.7691(5) 0.0473(18) Uani 1 1 d U . .
O14 O 0.6836(8) 0.5661(8) 0.9930(6) 0.072(3) Uani 1 1 d U . .
H14B H 0.7230 0.5434 0.9936 0.086 Uiso 1 1 d R . .
H14C H 0.6583 0.5593 1.0349 0.086 Uiso 1 1 d R . .
O15 O 0.5486(8) 0.6966(5) 0.7241(5) 0.051(2) Uani 1 1 d U . .
H15B H 0.5614 0.6959 0.7737 0.061 Uiso 1 1 d R . .
H15C H 0.4949 0.6975 0.7167 0.061 Uiso 1 1 d R . .
C2 C 0.2694(9) 0.4567(11) 0.7517(8) 0.048(3) Uani 1 1 d U . .
C3 C 0.2171(11) 0.4760(13) 0.8044(10) 0.068(5) Uani 1 1 d U . .
H3 H 0.2369 0.4853 0.8601 0.082 Uiso 1 1 calc R . .
C4 C 0.1326(12) 0.4822(14) 0.7759(11) 0.078(6) Uani 1 1 d . . .
H4 H 0.1033 0.5073 0.8107 0.094 Uiso 1 1 calc R . .
C5 C 0.0965(11) 0.4482(13) 0.6926(10) 0.067(5) Uani 1 1 d . . .
C6 C 0.1494(10) 0.4310(12) 0.6416(9) 0.061(4) Uani 1 1 d . . .
H6 H 0.1273 0.4152 0.5856 0.073 Uiso 1 1 calc R . .
C7 C 0.2372(10) 0.4368(11) 0.6721(9) 0.053(4) Uani 1 1 d . . .
H7 H 0.2744 0.4266 0.6361 0.064 Uiso 1 1 calc R . .
C8 C -0.1066(11) 0.4382(13) 0.5727(10) 0.064(4) Uani 1 1 d . . .
C9 C -0.1444(12) 0.4808(13) 0.6263(11) 0.074(5) Uani 1 1 d . . .
H9 H -0.1162 0.5056 0.6811 0.089 Uiso 1 1 calc R . .
C10 C -0.2265(11) 0.4842(12) 0.5935(10) 0.068(5) Uani 1 1 d . . .
H10 H -0.2512 0.5146 0.6284 0.082 Uiso 1 1 calc R . .
C11 C -0.2754(9) 0.4466(10) 0.5136(8) 0.043(3) Uani 1 1 d U . .
C12 C -0.2350(10) 0.4009(11) 0.4656(9) 0.054(4) Uani 1 1 d U . .
H12 H -0.2656 0.3727 0.4117 0.065 Uiso 1 1 calc R . .
C13 C -0.1521(10) 0.3945(11) 0.4927(9) 0.058(4) Uani 1 1 d . . .
H13 H -0.1284 0.3623 0.4585 0.069 Uiso 1 1 calc R . .
C14 C -0.3607(8) 0.4524(9) 0.4822(7) 0.034(3) Uani 1 1 d . . .
C16 C 0.5139(15) 0.7359(10) 0.9975(10) 0.069(5) Uani 1 1 d . . .
C17 C 0.5377(15) 0.7839(10) 0.9407(10) 0.073(5) Uani 1 1 d . . .
H17 H 0.5582 0.7620 0.8959 0.087 Uiso 1 1 calc R . .
C18 C 0.5322(16) 0.8658(11) 0.9481(11) 0.084(6) Uani 1 1 d . . .
H18 H 0.5500 0.9001 0.9092 0.101 Uiso 1 1 calc R . .
C19 C 0.5000(17) 0.8957(11) 1.0136(11) 0.081(6) Uani 1 1 d . . .
C20 C 0.4900(16) 0.8544(10) 1.0751(11) 0.079(6) Uani 1 1 d . . .
H20 H 0.4827 0.8824 1.1246 0.095 Uiso 1 1 calc R . .
C21 C 0.4904(15) 0.7704(10) 1.0659(10) 0.073(6) Uani 1 1 d . . .
H21 H 0.4747 0.7376 1.1060 0.088 Uiso 1 1 calc R . .
C22 C 0.7140(9) 0.6537(8) 0.7658(8) 0.040(3) Uani 1 1 d . . .
C23 C 0.7905(9) 0.7393(9) 0.8226(7) 0.047(4) Uani 1 1 d . . .
C24 C 0.8690(10) 0.7915(10) 0.7920(9) 0.063(5) Uani 1 1 d . . .
H24 H 0.8762 0.7712 0.7396 0.076 Uiso 1 1 calc R . .
C25 C 0.9366(11) 0.8751(10) 0.8417(9) 0.072(5) Uani 1 1 d . . .
H25 H 0.9875 0.9129 0.8209 0.087 Uiso 1 1 calc R . .
C26 C 0.9300(12) 0.9025(10) 0.9191(9) 0.068(5) Uani 1 1 d . . .
C27 C 0.8499(11) 0.8499(10) 0.9491(9) 0.065(5) Uani 1 1 d . . .
H27 H 0.8429 0.8689 1.0019 0.078 Uiso 1 1 calc R . .
C28 C 0.7816(11) 0.7689(9) 0.8982(8) 0.061(5) Uani 1 1 d . . .
H28 H 0.7276 0.7336 0.9171 0.073 Uiso 1 1 calc R . .
C29 C 0.6352(8) 0.6694(7) 0.4987(7) 0.031(3) Uani 1 1 d . . .
C30 C 0.7243(9) 0.7542(8) 0.5031(7) 0.036(3) Uani 1 1 d . . .
C31 C 0.7567(10) 0.7806(9) 0.4343(8) 0.054(4) Uani 1 1 d . . .
H31 H 0.7208 0.7460 0.3829 0.065 Uiso 1 1 calc R . .
C32 C 0.8424(10) 0.8584(9) 0.4413(9) 0.059(4) Uani 1 1 d . . .
H32 H 0.8636 0.8756 0.3948 0.071 Uiso 1 1 calc R . .
C33 C 0.8960(10) 0.9101(9) 0.5177(8) 0.056(4) Uani 1 1 d . . .
C34 C 0.8652(10) 0.8853(9) 0.5875(8) 0.054(4) Uani 1 1 d . . .
H34 H 0.9014 0.9194 0.6389 0.065 Uiso 1 1 calc R . .
C35 C 0.7786(10) 0.8077(9) 0.5787(8) 0.054(4) Uani 1 1 d . . .
H35 H 0.7565 0.7914 0.6252 0.064 Uiso 1 1 calc R . .
C36 C 0.5080(11) 0.3361(8) 0.7101(8) 0.047(4) Uani 1 1 d . . .
C37 C 0.5088(11) 0.2576(8) 0.6516(8) 0.051(4) Uani 1 1 d . . .
C38 C 0.4720(14) 0.1715(10) 0.6713(10) 0.070(5) Uani 1 1 d . . .
H38 H 0.4464 0.1632 0.7181 0.084 Uiso 1 1 calc R . .
C39 C 0.4754(14) 0.0989(10) 0.6179(10) 0.076(6) Uani 1 1 d . . .
H39 H 0.4534 0.0420 0.6309 0.091 Uiso 1 1 calc R . .
C40 C 0.5099(13) 0.1085(9) 0.5475(9) 0.061(4) Uani 1 1 d . . .
C41 C 0.5381(13) 0.1916(9) 0.5281(9) 0.065(5) Uani 1 1 d . . .
H41 H 0.5574 0.1989 0.4787 0.078 Uiso 1 1 calc R . .
C42 C 0.5381(12) 0.2642(9) 0.5807(9) 0.054(4) Uani 1 1 d . . .
H42 H 0.5593 0.3204 0.5664 0.065 Uiso 1 1 calc R . .
N1 N 0.0080(10) 0.4540(12) 0.6685(9) 0.078(4) Uani 1 1 d . . .
N2 N -0.0223(9) 0.4279(11) 0.5962(9) 0.071(4) Uani 1 1 d . . .
N3 N 0.4951(15) 0.9839(10) 1.0292(9) 0.091(6) Uani 1 1 d . . .
N4 N 1.0053(11) 0.9875(10) 0.9660(8) 0.075(4) Uani 1 1 d . . .
N5 N 0.9872(9) 0.9922(8) 0.5314(7) 0.061(4) Uani 1 1 d . . .
N6 N 0.5111(12) 0.0355(8) 0.4894(8) 0.066(4) Uani 1 1 d . . .
C15 C 0.5209(12) 0.6482(9) 0.9863(8) 0.051(4) Uani 1 1 d . . .
O13 O 0.6807(9) 0.4244(9) 0.8500(7) 0.077(3) Uani 1 1 d U . .
H13B H 0.6438 0.3680 0.8455 0.093 Uiso 1 1 d R . .
H13C H 0.7065 0.4438 0.9002 0.093 Uiso 1 1 d R . .
O6 O 0.4951(9) 0.6017(6) 1.0375(6) 0.058(3) Uani 1 1 d . . .
C1 C 0.3637(8) 0.4680(9) 0.7845(7) 0.0347(19) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O4 Ce1 O10 78.0(2) 1_655 2_666 ?
O4 Ce1 O9 72.7(3) 1_655 . ?
O10 Ce1 O9 123.7(2) 2_666 . ?
O4 Ce1 O3 119.3(3) 1_655 2_566 ?
O10 Ce1 O3 78.1(3) 2_666 2_566 ?
O9 Ce1 O3 76.2(3) . 2_566 ?
O4 Ce1 O1 143.1(3) 1_655 . ?
O10 Ce1 O1 75.6(2) 2_666 . ?
O9 Ce1 O1 144.0(3) . . ?
O3 Ce1 O1 79.6(3) 2_566 . ?
O4 Ce1 O11 79.8(3) 1_655 . ?
O10 Ce1 O11 70.2(3) 2_666 . ?
O9 Ce1 O11 144.3(3) . . ?
O3 Ce1 O11 138.5(3) 2_566 . ?
O1 Ce1 O11 67.3(2) . . ?
O4 Ce1 O8 77.6(3) 1_655 . ?
O10 Ce1 O8 146.4(3) 2_666 . ?
O9 Ce1 O8 69.4(3) . . ?
O3 Ce1 O8 134.5(3) 2_566 . ?
O1 Ce1 O8 112.9(3) . . ?
O11 Ce1 O8 83.0(3) . . ?
O4 Ce1 O15 140.3(3) 1_655 . ?
O10 Ce1 O15 137.7(3) 2_666 . ?
O9 Ce1 O15 71.5(2) . . ?
O3 Ce1 O15 67.3(3) 2_566 . ?
O1 Ce1 O15 74.8(3) . . ?
O11 Ce1 O15 122.9(2) . . ?
O8 Ce1 O15 74.1(3) . . ?
O4 Ce1 O7 112.2(3) 1_655 . ?
O10 Ce1 O7 128.0(2) 2_666 . ?
O9 Ce1 O7 107.5(2) . . ?
O3 Ce1 O7 126.4(3) 2_566 . ?
O1 Ce1 O7 67.4(2) . . ?
O11 Ce1 O7 62.6(2) . . ?
O8 Ce1 O7 45.6(2) . . ?
O15 Ce1 O7 64.1(3) . . ?
O4 Ce1 Ce2 119.0(2) 1_655 . ?
O10 Ce1 Ce2 93.93(18) 2_666 . ?
O9 Ce1 Ce2 142.34(17) . . ?
O3 Ce1 Ce2 117.55(18) 2_566 . ?
O1 Ce1 Ce2 39.40(18) . . ?
O11 Ce1 Ce2 42.15(16) . . ?
O8 Ce1 Ce2 78.26(18) . . ?
O15 Ce1 Ce2 81.76(18) . . ?
O7 Ce1 Ce2 35.29(15) . . ?
O6 Ce2 O5 99.4(3) 2_667 . ?
O6 Ce2 O7 159.9(3) 2_667 . ?
O5 Ce2 O7 72.8(3) . . ?
O6 Ce2 O12 81.1(3) 2_667 . ?
O5 Ce2 O12 147.8(4) . . ?
O7 Ce2 O12 115.6(3) . . ?
O6 Ce2 O13 87.3(4) 2_667 . ?
O5 Ce2 O13 138.0(4) . . ?
O7 Ce2 O13 86.9(4) . . ?
O12 Ce2 O13 74.1(4) . . ?
O6 Ce2 O2 78.1(3) 2_667 . ?
O5 Ce2 O2 71.0(3) . . ?
O7 Ce2 O2 115.1(3) . . ?
O12 Ce2 O2 77.7(3) . . ?
O13 Ce2 O2 149.9(4) . . ?
O6 Ce2 O14 71.1(4) 2_667 . ?
O5 Ce2 O14 71.3(4) . . ?
O7 Ce2 O14 88.9(3) . . ?
O12 Ce2 O14 136.6(4) . . ?
O13 Ce2 O14 72.1(4) . . ?
O2 Ce2 O14 125.6(3) . . ?
O6 Ce2 O1 123.8(3) 2_667 . ?
O5 Ce2 O1 77.1(3) . . ?
O7 Ce2 O1 73.3(2) . . ?
O12 Ce2 O1 76.2(3) . . ?
O13 Ce2 O1 132.1(3) . . ?
O2 Ce2 O1 47.3(2) . . ?
O14 Ce2 O1 147.2(3) . . ?
O6 Ce2 O11 128.3(3) 2_667 . ?
O5 Ce2 O11 129.4(3) . . ?
O7 Ce2 O11 66.6(2) . . ?
O12 Ce2 O11 49.0(2) . . ?
O13 Ce2 O11 68.8(3) . . ?
O2 Ce2 O11 100.0(2) . . ?
O14 Ce2 O11 134.3(3) . . ?
O1 Ce2 O11 63.4(2) . . ?
O6 Ce2 C36 103.4(3) 2_667 . ?
O5 Ce2 C36 147.8(4) . . ?
O7 Ce2 C36 91.8(3) . . ?
O12 Ce2 C36 24.2(3) . . ?
O13 Ce2 C36 66.1(4) . . ?
O2 Ce2 C36 91.6(3) . . ?
O14 Ce2 C36 138.0(4) . . ?
O1 Ce2 C36 71.3(3) . . ?
O11 Ce2 C36 25.2(3) . . ?
O6 Ce2 C1 100.4(4) 2_667 . ?
O5 Ce2 C1 72.4(4) . . ?
O7 Ce2 C1 94.9(3) . . ?
O12 Ce2 C1 75.9(3) . . ?
O13 Ce2 C1 147.4(4) . . ?
O2 Ce2 C1 22.9(2) . . ?
O14 Ce2 C1 140.4(4) . . ?
O1 Ce2 C1 24.4(2) . . ?
O11 Ce2 C1 82.0(3) . . ?
C36 Ce2 C1 81.3(4) . . ?
O6 Ce2 Ce1 156.1(3) 2_667 . ?
O5 Ce2 Ce1 90.5(2) . . ?
O7 Ce2 Ce1 43.95(17) . . ?
O12 Ce2 Ce1 79.06(19) . . ?
O13 Ce2 Ce1 99.8(2) . . ?
O2 Ce2 Ce1 84.80(16) . . ?
O14 Ce2 Ce1 132.8(3) . . ?
O1 Ce2 Ce1 37.57(16) . . ?
O11 Ce2 Ce1 38.95(16) . . ?
C36 Ce2 Ce1 60.3(2) . . ?
C1 Ce2 Ce1 61.91(19) . . ?
C1 O1 Ce1 163.4(8) . . ?
C1 O1 Ce2 93.2(7) . . ?
Ce1 O1 Ce2 103.0(3) . . ?
C1 O2 Ce2 99.0(7) . . ?
C14 O3 Ce1 113.2(7) . 2_566 ?
C14 O4 Ce1 175.6(8) . 1_455 ?
C15 O5 Ce2 135.6(8) . . ?
C22 O7 Ce2 163.1(9) . . ?
C22 O7 Ce1 86.9(7) . . ?
Ce2 O7 Ce1 100.8(2) . . ?
C22 O8 Ce1 101.0(7) . . ?
C29 O9 Ce1 137.1(7) . . ?
C29 O10 Ce1 139.3(7) . 2_666 ?
C36 O11 Ce1 140.8(9) . . ?
C36 O11 Ce2 85.9(7) . . ?
Ce1 O11 Ce2 98.9(2) . . ?
C36 O12 Ce2 98.9(7) . . ?
Ce2 O14 H14B 109.6 . . ?
Ce2 O14 H14C 110.5 . . ?
H14B O14 H14C 108.5 . . ?
Ce1 O15 H15B 107.1 . . ?
Ce1 O15 H15C 108.0 . . ?
H15B O15 H15C 107.1 . . ?
C7 C2 C3 119.3(14) . . ?
C7 C2 C1 121.9(12) . . ?
C3 C2 C1 118.5(13) . . ?
C2 C3 C4 121.1(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 115.7(15) . . ?
C5 C4 H4 122.1 . . ?
C3 C4 H4 122.1 . . ?
C6 C5 C4 121.0(14) . . ?
C6 C5 N1 125.2(15) . . ?
C4 C5 N1 112.5(14) . . ?
C5 C6 C7 119.9(14) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.4(14) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C13 C8 C9 122.4(14) . . ?
C13 C8 N2 113.7(14) . . ?
C9 C8 N2 123.6(15) . . ?
C10 C9 C8 116.1(15) . . ?
C10 C9 H9 122.0 . . ?
C8 C9 H9 122.0 . . ?
C9 C10 C11 126.2(15) . . ?
C9 C10 H10 116.9 . . ?
C11 C10 H10 116.9 . . ?
C10 C11 C12 113.5(13) . . ?
C10 C11 C14 124.0(12) . . ?
C12 C11 C14 122.4(12) . . ?
C11 C12 C13 124.6(14) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C8 C13 C12 117.0(13) . . ?
C8 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
O3 C14 O4 122.2(11) . . ?
O3 C14 C11 119.0(10) . . ?
O4 C14 C11 118.8(11) . . ?
C17 C16 C21 120.2(14) . . ?
C17 C16 C15 118.1(14) . . ?
C21 C16 C15 121.6(14) . . ?
C16 C17 C18 120.4(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 118.8(16) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.6(15) . . ?
C20 C19 N3 115.7(14) . . ?
C18 C19 N3 123.3(15) . . ?
C19 C20 C21 120.3(16) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.2(15) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
O8 C22 O7 121.5(11) . . ?
O8 C22 C23 121.1(11) . . ?
O7 C22 C23 117.2(11) . . ?
C28 C23 C24 120.2(12) . . ?
C28 C23 C22 122.2(12) . . ?
C24 C23 C22 117.4(11) . . ?
C23 C24 C25 118.1(14) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 121.5(14) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.7(13) . . ?
C25 C26 N4 117.1(14) . . ?
C27 C26 N4 123.1(14) . . ?
C28 C27 C26 118.0(14) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C23 C28 C27 122.2(14) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
O9 C29 O10 126.7(10) . . ?
O9 C29 C30 118.1(10) . . ?
O10 C29 C30 115.1(10) . . ?
C35 C30 C31 118.4(11) . . ?
C35 C30 C29 119.0(11) . . ?
C31 C30 C29 122.6(10) . . ?
C30 C31 C32 120.6(12) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.9(12) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.7(12) . . ?
C34 C33 N5 115.3(11) . . ?
C32 C33 N5 124.0(12) . . ?
C33 C34 C35 118.2(12) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C30 C35 C34 122.3(12) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
O12 C36 O11 123.8(11) . . ?
O12 C36 C37 119.8(11) . . ?
O11 C36 C37 116.3(12) . . ?
O12 C36 Ce2 56.9(6) . . ?
O11 C36 Ce2 68.8(6) . . ?
C37 C36 Ce2 161.3(11) . . ?
C42 C37 C38 118.7(12) . . ?
C42 C37 C36 123.7(12) . . ?
C38 C37 C36 117.5(12) . . ?
C39 C38 C37 117.5(14) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C40 C39 C38 122.5(14) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 C39 117.7(13) . . ?
C41 C40 N6 117.6(13) . . ?
C39 C40 N6 124.5(13) . . ?
C40 C41 C42 120.7(14) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 122.7(13) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
N2 N1 C5 113.2(14) . . ?
N1 N2 C8 112.8(14) . . ?
N3 N3 C19 111.2(18) 2_677 . ?
N4 N4 C26 115.4(18) 2_777 . ?
N5 N5 C33 112.4(14) 2_776 . ?
N6 N6 C40 114.9(16) 2_656 . ?
O6 C15 O5 123.1(11) . . ?
O6 C15 C16 118.0(12) . . ?
O5 C15 C16 118.6(12) . . ?
Ce2 O13 H13B 97.1 . . ?
Ce2 O13 H13C 96.3 . . ?
H13B O13 H13C 103.5 . . ?
C15 O6 Ce2 177.9(8) . 2_667 ?
O2 C1 O1 120.6(11) . . ?
O2 C1 C2 118.1(10) . . ?
O1 C1 C2 121.3(10) . . ?
O2 C1 Ce2 58.1(6) . . ?
O1 C1 Ce2 62.5(6) . . ?
C2 C1 Ce2 176.0(9) . . ?
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 O4 2.420(8) 1_655 ?
Ce1 O10 2.469(7) 2_666 ?
Ce1 O9 2.490(7) . ?
Ce1 O3 2.522(8) 2_566 ?
Ce1 O1 2.577(7) . ?
Ce1 O11 2.620(8) . ?
Ce1 O8 2.635(7) . ?
Ce1 O15 2.658(8) . ?
Ce1 O7 2.909(7) . ?
Ce1 Ce2 4.1180(9) . ?
Ce2 O6 2.393(9) 2_667 ?
Ce2 O5 2.409(9) . ?
Ce2 O7 2.422(8) . ?
Ce2 O12 2.538(8) . ?
Ce2 O13 2.579(9) . ?
Ce2 O2 2.597(8) . ?
Ce2 O14 2.614(10) . ?
Ce2 O1 2.683(8) . ?
Ce2 O11 2.797(8) . ?
Ce2 C36 2.993(13) . ?
Ce2 C1 3.021(12) . ?
O1 C1 1.249(12) . ?
O2 C1 1.191(13) . ?
O3 C14 1.234(14) . ?
O3 Ce1 2.522(8) 2_566 ?
O4 C14 1.257(13) . ?
O4 Ce1 2.420(8) 1_455 ?
O5 C15 1.260(15) . ?
O7 C22 1.259(14) . ?
O8 C22 1.221(14) . ?
O9 C29 1.222(13) . ?
O10 C29 1.251(13) . ?
O10 Ce1 2.469(7) 2_666 ?
O11 C36 1.279(15) . ?
O12 C36 1.243(15) . ?
O14 H14B 0.8498 . ?
O14 H14C 0.8499 . ?
O15 H15B 0.8499 . ?
O15 H15C 0.8501 . ?
C2 C7 1.328(18) . ?
C2 C3 1.361(19) . ?
C2 C1 1.455(17) . ?
C3 C4 1.42(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.34(2) . ?
C5 N1 1.460(19) . ?
C6 C7 1.386(19) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.38(2) . ?
C8 C9 1.38(2) . ?
C8 N2 1.44(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(17) . ?
C11 C14 1.444(17) . ?
C12 C13 1.395(19) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C16 C17 1.33(2) . ?
C16 C21 1.36(2) . ?
C16 C15 1.484(17) . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.33(2) . ?
C19 N3 1.473(19) . ?
C20 C21 1.374(19) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.499(16) . ?
C23 C28 1.335(18) . ?
C23 C24 1.385(18) . ?
C24 C25 1.393(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.34(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.40(2) . ?
C26 N4 1.427(17) . ?
C27 C28 1.379(18) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.490(15) . ?
C30 C35 1.384(17) . ?
C30 C31 1.385(17) . ?
C31 C32 1.392(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(18) . ?
C33 N5 1.462(15) . ?
C34 C35 1.393(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.499(16) . ?
C37 C42 1.336(18) . ?
C37 C38 1.409(19) . ?
C38 C39 1.40(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.37(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.37(2) . ?
C40 N6 1.432(17) . ?
C41 C42 1.368(17) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N1 N2 1.204(18) . ?
N3 N3 1.20(3) 2_677 ?
N4 N4 1.21(2) 2_777 ?
N5 N5 1.21(2) 2_776 ?
N6 N6 1.21(2) 2_656 ?
C15 O6 1.244(15) . ?
O13 H13B 0.8499 . ?
O13 H13C 0.8499 . ?
O6 Ce2 2.393(9) 2_667 ?
