#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026959.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_7026959
loop_
_publ_author_name
'Liu, Yang'
'Lin, Zhihua'
'He, Cheng'
'Zhao, Liang'
'Duan, Chunying'
_publ_section_title
;
 A symmetry-controlled and face-driven approach for the assembly of
 cerium-based molecular polyhedra.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11122
_journal_page_last               11125
_journal_paper_doi               10.1039/c0dt01086c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C418 H408 Ce8 N64 O77'
_chemical_formula_weight         8681.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   44.9318(3)
_cell_length_b                   44.9318(3)
_cell_length_c                   44.9318(3)
_cell_measurement_temperature    180(2)
_cell_volume                     90711.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_sigmaI/netI    0.1641
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            130565
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         26583
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                8880
_reflns_number_total             26583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01086c.txt
_cod_data_source_block           ce
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               7026959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.123620(11) 1.149453(12) 0.533905(13) 0.09446(17) Uani 1 1 d . . .
Ce2 Ce 0.130343(13) 0.954401(14) 0.655639(13) 0.1067(2) Uani 1 1 d . . .
O11 O 0.07808(12) 1.15918(12) 0.54868(14) 0.108(2) Uani 1 1 d . . .
N11 N 0.10683(15) 1.11713(16) 0.57850(17) 0.103(3) Uani 1 1 d . . .
O12 O 0.15350(15) 0.93024(14) 0.69194(13) 0.120(2) Uani 1 1 d . . .
N12 N 0.12633(16) 1.09442(15) 0.58526(16) 0.102(2) Uani 1 1 d . . .
H12A H 0.1228 1.0825 0.5998 0.123 Uiso 1 1 calc R . .
O13 O 0.36035(12) 0.92717(15) 0.67188(13) 0.112(2) Uani 1 1 d . . .
N13 N 0.17814(15) 0.97910(16) 0.67090(16) 0.098(2) Uani 1 1 d . . .
N14 N 0.19063(16) 0.99607(16) 0.64890(17) 0.106(3) Uani 1 1 d . . .
H14A H 0.2091 1.0011 0.6491 0.127 Uiso 1 1 calc R . .
O15 O 0.15541(12) 1.10873(12) 0.54927(13) 0.0964(19) Uani 1 1 d . . .
N15 N 0.31945(15) 0.96834(19) 0.66057(15) 0.110(3) Uani 1 1 d . . .
O16 O 0.14716(13) 0.99562(12) 0.62819(13) 0.105(2) Uani 1 1 d . . .
N16 N 0.30584(15) 0.99144(17) 0.64515(16) 0.105(3) Uani 1 1 d . . .
H16A H 0.2868 0.9936 0.6459 0.125 Uiso 1 1 calc R . .
O17 O 0.34946(12) 1.00816(12) 0.63206(11) 0.0969(19) Uani 1 1 d . . .
O18 O 0.33008(11) 1.12082(12) 0.56111(12) 0.0881(18) Uani 1 1 d . . .
N18 N 0.35086(17) 1.11443(16) 0.60562(17) 0.110(3) Uani 1 1 d . . .
H18A H 0.3513 1.1044 0.6219 0.132 Uiso 1 1 calc R . .
C100 C 0.24796(16) 1.04369(17) 0.55524(18) 0.085(3) Uani 1 1 d . . .
H10A H 0.2497 1.0242 0.5461 0.102 Uiso 1 1 calc R . .
H10B H 0.2484 1.0584 0.5394 0.102 Uiso 1 1 calc R . .
C101 C 0.08504(17) 1.1186(2) 0.5956(2) 0.100(3) Uani 1 1 d . . .
H10C H 0.0848 1.1062 0.6121 0.120 Uiso 1 1 calc R . .
C102 C 0.1908(2) 0.9786(2) 0.6953(2) 0.109(4) Uani 1 1 d . . .
H10D H 0.2077 0.9904 0.6969 0.130 Uiso 1 1 calc R . .
C103 C 0.3017(2) 0.9527(2) 0.6777(2) 0.110(4) Uani 1 1 d . . .
H10E H 0.2823 0.9594 0.6799 0.132 Uiso 1 1 calc R . .
C111 C 0.06038(17) 1.13834(17) 0.59138(18) 0.099(3) Uani 1 1 d D . .
C112 C 0.05766(15) 1.15711(18) 0.56788(18) 0.100(3) Uani 1 1 d D . .
C113 C 0.03327(16) 1.1755(2) 0.5623(2) 0.149(5) Uani 1 1 d D . .
H11A H 0.0324 1.1881 0.5460 0.179 Uiso 1 1 calc R . .
C114 C 0.01072(19) 1.1736(2) 0.58258(18) 0.128(4) Uani 1 1 d D . .
H11B H -0.0065 1.1847 0.5792 0.153 Uiso 1 1 calc R . .
C115 C 0.01216(16) 1.15598(19) 0.60821(19) 0.117(4) Uani 1 1 d D . .
C116 C 0.03698(18) 1.13774(18) 0.61121(17) 0.113(4) Uani 1 1 d D . .
C117 C 0.03894(19) 1.1221(2) 0.63777(19) 0.166(5) Uani 1 1 d D . .
H11C H 0.0565 1.1119 0.6419 0.200 Uiso 1 1 calc R . .
C118 C 0.01629(18) 1.1208(2) 0.6582(2) 0.157(5) Uani 1 1 d D . .
H11D H 0.0170 1.1081 0.6745 0.188 Uiso 1 1 calc R . .
C119 C -0.0081(2) 1.1396(2) 0.65312(19) 0.150(5) Uani 1 1 d D . .
H11E H -0.0227 1.1404 0.6678 0.180 Uiso 1 1 calc R . .
C120 C -0.0122(2) 1.1571(2) 0.6281(2) 0.136(4) Uani 1 1 d D . .
H12B H -0.0291 1.1685 0.6248 0.164 Uiso 1 1 calc R . .
C121 C 0.18325(19) 0.96259(19) 0.7204(2) 0.115(4) Uani 1 1 d D . .
C122 C 0.1640(2) 0.93896(19) 0.71716(17) 0.119(4) Uani 1 1 d D . .
C123 C 0.1546(2) 0.9205(2) 0.74038(16) 0.163(5) Uani 1 1 d D . .
H12C H 0.1421 0.9043 0.7375 0.196 Uiso 1 1 calc R . .
C124 C 0.1658(2) 0.9285(2) 0.76807(19) 0.176(6) Uani 1 1 d D . .
H12D H 0.1610 0.9163 0.7841 0.211 Uiso 1 1 calc R . .
C125 C 0.1833(2) 0.9531(2) 0.77392(17) 0.140(5) Uani 1 1 d D . .
C126 C 0.19098(19) 0.96931(19) 0.74904(17) 0.137(4) Uani 1 1 d D . .
C127 C 0.2080(2) 0.9941(2) 0.75548(18) 0.196(7) Uani 1 1 d D . .
H12E H 0.2133 1.0065 0.7397 0.235 Uiso 1 1 calc R . .
C128 C 0.2180(3) 1.0021(3) 0.7839(2) 0.243(8) Uani 1 1 d D . .
H12F H 0.2313 1.0175 0.7875 0.291 Uiso 1 1 calc R . .
C129 C 0.2057(3) 0.9842(2) 0.8060(2) 0.225(8) Uani 1 1 d D . .
H12G H 0.2073 0.9911 0.8255 0.270 Uiso 1 1 calc R . .
C130 C 0.1913(3) 0.9572(3) 0.8021(3) 0.226(8) Uani 1 1 d D . .
H13A H 0.1878 0.9436 0.8173 0.271 Uiso 1 1 calc R . .
C131 C 0.30998(16) 0.9265(2) 0.6929(2) 0.105(3) Uani 1 1 d D . .
C132 C 0.33856(18) 0.91492(17) 0.68778(19) 0.110(4) Uani 1 1 d D . .
C133 C 0.34492(18) 0.88721(17) 0.7005(2) 0.122(4) Uani 1 1 d D . .
H13B H 0.3639 0.8794 0.6981 0.146 Uiso 1 1 calc R . .
C134 C 0.32438(17) 0.8710(2) 0.7163(2) 0.148(5) Uani 1 1 d D . .
H13C H 0.3283 0.8518 0.7230 0.177 Uiso 1 1 calc R . .
C135 C 0.29731(18) 0.88523(18) 0.7217(2) 0.131(4) Uani 1 1 d D . .
C136 C 0.28973(16) 0.91222(19) 0.7086(2) 0.114(4) Uani 1 1 d D . .
C137 C 0.26162(17) 0.9230(2) 0.71457(19) 0.124(4) Uani 1 1 d D . .
H13D H 0.2558 0.9409 0.7060 0.148 Uiso 1 1 calc R . .
C138 C 0.24189(19) 0.90809(19) 0.7327(2) 0.153(5) Uani 1 1 d D . .
H13E H 0.2236 0.9163 0.7378 0.183 Uiso 1 1 calc R . .
C139 C 0.2507(2) 0.87996(18) 0.7432(2) 0.166(5) Uani 1 1 d D . .
H13F H 0.2379 0.8695 0.7557 0.199 Uiso 1 1 calc R . .
C140 C 0.2779(2) 0.8673(3) 0.7356(3) 0.204(7) Uani 1 1 d D . .
H14B H 0.2823 0.8475 0.7400 0.245 Uiso 1 1 calc R . .
C151 C 0.1702(2) 1.06771(19) 0.5768(2) 0.096(3) Uani 1 1 d . . .
C152 C 0.1633(2) 1.04634(18) 0.5972(2) 0.096(3) Uani 1 1 d . . .
H15B H 0.1446 1.0460 0.6059 0.116 Uiso 1 1 calc R . .
C153 C 0.1839(2) 1.0255(2) 0.6049(2) 0.097(3) Uani 1 1 d . . .
C154 C 0.21142(19) 1.0253(2) 0.59169(19) 0.094(3) Uani 1 1 d . . .
H15C H 0.2254 1.0110 0.5971 0.113 Uiso 1 1 calc R . .
C155 C 0.21839(19) 1.04564(18) 0.5709(2) 0.081(3) Uani 1 1 d . . .
C156 C 0.19941(18) 1.0679(2) 0.5641(2) 0.090(3) Uani 1 1 d . . .
H15D H 0.2052 1.0832 0.5514 0.108 Uiso 1 1 calc R . .
C157 C 0.1501(2) 1.0914(2) 0.5692(2) 0.097(3) Uani 1 1 d . . .
C158 C 0.1728(2) 1.0039(2) 0.6281(2) 0.097(3) Uani 1 1 d . . .
C161 C 0.30957(18) 1.0323(2) 0.6104(2) 0.091(3) Uani 1 1 d . . .
C162 C 0.32503(19) 1.0580(2) 0.60809(18) 0.088(3) Uani 1 1 d . . .
H16B H 0.3419 1.0609 0.6197 0.105 Uiso 1 1 calc R . .
C163 C 0.31598(19) 1.0798(2) 0.58874(19) 0.084(3) Uani 1 1 d . . .
C164 C 0.29011(18) 1.0739(2) 0.57245(18) 0.085(3) Uani 1 1 d . . .
H16C H 0.2835 1.0883 0.5591 0.102 Uiso 1 1 calc R . .
C165 C 0.27412(18) 1.04847(19) 0.57484(18) 0.081(3) Uani 1 1 d . . .
C166 C 0.28340(19) 1.0268(2) 0.59425(19) 0.095(3) Uani 1 1 d . . .
H16D H 0.2728 1.0092 0.5966 0.114 Uiso 1 1 calc R . .
C167 C 0.32178(19) 1.0095(2) 0.6298(2) 0.085(3) Uani 1 1 d . . .
C168 C 0.3320(2) 1.1060(2) 0.5837(2) 0.087(3) Uani 1 1 d . . .
O14 O 0.40841(15) 1.17214(14) 0.57146(16) 0.129(3) Uani 1 1 d . . .
N17 N 0.36927(16) 1.13863(16) 0.60248(17) 0.103(3) Uani 1 1 d . . .
C104 C 0.38411(19) 1.1473(2) 0.6245(2) 0.118(4) Uani 1 1 d . . .
H10F H 0.3688 1.1538 0.6380 0.142 Uiso 1 1 d R A .
C141 C 0.4021(3) 1.1664(3) 0.62808(18) 0.094(5) Uiso 0.580(6) 1 d PD A 1
C142 C 0.4138(3) 1.1808(2) 0.6032(2) 0.097(5) Uiso 0.580(6) 1 d PD A 1
C143 C 0.4324(3) 1.2059(2) 0.6015(2) 0.090(5) Uiso 0.580(6) 1 d PD A 1
H14C H 0.4411 1.2132 0.5841 0.108 Uiso 0.580(6) 1 calc PR A 1
C144 C 0.4358(3) 1.2180(3) 0.62930(19) 0.124(6) Uiso 0.580(6) 1 d PD A 1
H14D H 0.4423 1.2377 0.6299 0.148 Uiso 0.580(6) 1 calc PR A 1
C145 C 0.4306(3) 1.2045(2) 0.65668(18) 0.138(7) Uiso 0.580(6) 1 d PD A 1
C146 C 0.4125(3) 1.1796(3) 0.65425(17) 0.118(6) Uiso 0.580(6) 1 d PD A 1
C147 C 0.4043(3) 1.1679(3) 0.68173(19) 0.113(6) Uiso 0.580(6) 1 d PD A 1
H14E H 0.3907 1.1523 0.6818 0.136 Uiso 0.580(6) 1 calc PR A 1
C148 C 0.4148(3) 1.1779(3) 0.7089(2) 0.153(8) Uiso 0.580(6) 1 d PD A 1
H14F H 0.4106 1.1681 0.7267 0.184 Uiso 0.580(6) 1 calc PR A 1
C149 C 0.4322(3) 1.2033(3) 0.7079(2) 0.131(7) Uiso 0.580(6) 1 d PD A 1
H14G H 0.4386 1.2110 0.7260 0.158 Uiso 0.580(6) 1 calc PR A 1
C150 C 0.4407(3) 1.2182(3) 0.6828(2) 0.129(7) Uiso 0.580(6) 1 d PD A 1
H15E H 0.4519 1.2356 0.6830 0.155 Uiso 0.580(6) 1 calc PR A 1
C41' C 0.4017(3) 1.1773(3) 0.61890(19) 0.056(5) Uiso 0.420(6) 1 d PD A 2
C42' C 0.4117(3) 1.1895(3) 0.5921(2) 0.076(6) Uiso 0.420(6) 1 d PD A 2
C43' C 0.4320(4) 1.2127(4) 0.5893(2) 0.122(9) Uiso 0.420(6) 1 d PD A 2
H43A H 0.4383 1.2199 0.5709 0.146 Uiso 0.420(6) 1 calc PR A 2
C44' C 0.4421(3) 1.2242(3) 0.6159(2) 0.094(7) Uiso 0.420(6) 1 d PD A 2
H44A H 0.4568 1.2388 0.6151 0.112 Uiso 0.420(6) 1 calc PR A 2
C45' C 0.4319(3) 1.2155(3) 0.6439(2) 0.100(7) Uiso 0.420(6) 1 d PD A 2
C46' C 0.4113(3) 1.1924(3) 0.64418(18) 0.111(8) Uiso 0.420(6) 1 d PD A 2
C47' C 0.4025(5) 1.1822(4) 0.6720(2) 0.164(12) Uiso 0.420(6) 1 d PD A 2
H47A H 0.3916 1.1647 0.6731 0.196 Uiso 0.420(6) 1 calc PR A 2
C48' C 0.4094(3) 1.1967(3) 0.6984(3) 0.119(8) Uiso 0.420(6) 1 d PD A 2
H48A H 0.4017 1.1904 0.7166 0.143 Uiso 0.420(6) 1 calc PR A 2
C49' C 0.4281(4) 1.2210(3) 0.6964(2) 0.111(8) Uiso 0.420(6) 1 d PD A 2
H49A H 0.4346 1.2300 0.7139 0.133 Uiso 0.420(6) 1 calc PR A 2
C50' C 0.4377(6) 1.2328(4) 0.6693(2) 0.219(17) Uiso 0.420(6) 1 d PD A 2
H50A H 0.4474 1.2510 0.6681 0.263 Uiso 0.420(6) 1 calc PR A 2
O21 O 0.12395(13) 1.19284(13) 0.51138(13) 0.107(2) Uani 1 1 d . . .
O22 O 0.11647(14) 1.01596(14) 0.30921(13) 0.117(2) Uani 1 1 d . . .
O23 O 0.10110(12) 1.10237(11) 0.51689(12) 0.0829(18) Uani 1 1 d . . .
O24 O 0.10990(13) 1.05132(14) 0.39347(12) 0.103(2) Uani 1 1 d . . .
N21 N 0.09584(15) 1.14947(16) 0.48367(17) 0.100(3) Uani 1 1 d . . .
N22 N 0.08920(14) 1.12161(18) 0.47347(17) 0.102(2) Uani 1 1 d . C .
H22A H 0.0823 1.1192 0.4558 0.123 Uiso 1 1 calc R . .
N23 N 0.08597(16) 1.01169(17) 0.36066(18) 0.109(3) Uani 1 1 d . . .
N24 N 0.08156(16) 1.01291(17) 0.39112(16) 0.107(3) Uani 1 1 d . . .
H24A H 0.0705 1.0001 0.4000 0.128 Uiso 1 1 calc R . .
C200 C 0.0471(3) 1.0000 0.5000 0.100(4) Uani 1 2 d S . .
H20A H 0.0343 0.9891 0.4865 0.120 Uiso 0.50 1 calc PR . .
H20B H 0.0343 1.0109 0.5135 0.120 Uiso 0.50 1 calc PR . .
C201 C 0.09287(19) 1.16866(19) 0.4637(3) 0.108(4) Uani 1 1 d . C .
H20C H 0.0863 1.1630 0.4449 0.130 Uiso 1 1 calc R B 1
C202 C 0.0688(2) 0.9958(2) 0.3442(2) 0.131(4) Uani 1 1 d . . .
H20E H 0.0570 0.9810 0.3542 0.157 Uiso 1 1 d R D .
C211 C 0.0998(3) 1.2002(2) 0.4699(2) 0.078(5) Uiso 0.50 1 d PD C 1
C212 C 0.1167(3) 1.2115(2) 0.4933(3) 0.090(6) Uiso 0.50 1 d PD C 1
C213 C 0.1284(4) 1.2403(2) 0.4949(3) 0.115(7) Uiso 0.50 1 d PD C 1
H21A H 0.1388 1.2473 0.5114 0.138 Uiso 0.50 1 calc PR C 1
C214 C 0.1229(3) 1.2576(3) 0.4696(2) 0.100(6) Uiso 0.50 1 d PD C 1
H21B H 0.1330 1.2756 0.4680 0.120 Uiso 0.50 1 calc PR C 1
C215 C 0.1035(3) 1.25033(19) 0.4464(2) 0.086(5) Uiso 0.50 1 d PD C 1
C216 C 0.0922(3) 1.2213(2) 0.4479(2) 0.142(9) Uiso 0.50 1 d PD C 1
C217 C 0.0751(3) 1.2128(3) 0.4232(3) 0.119(7) Uiso 0.50 1 d PD C 1
H21C H 0.0704 1.1928 0.4211 0.143 Uiso 0.50 1 calc PR C 1
C218 C 0.0647(3) 1.2326(2) 0.4016(3) 0.138(9) Uiso 0.50 1 d PD C 1
H21D H 0.0488 1.2282 0.3892 0.165 Uiso 0.50 1 calc PR C 1
C219 C 0.0799(3) 1.2596(3) 0.4002(3) 0.111(7) Uiso 0.50 1 d PD C 1
H21E H 0.0776 1.2714 0.3833 0.133 Uiso 0.50 1 calc PR C 1
C220 C 0.0985(4) 1.2698(3) 0.4229(3) 0.140(9) Uiso 0.50 1 d PD C 1
H22B H 0.1071 1.2886 0.4223 0.168 Uiso 0.50 1 calc PR C 1
C11' C 0.0977(3) 1.1961(2) 0.4602(3) 0.108(7) Uiso 0.50 1 d PD C 2
C12' C 0.1137(4) 1.2074(2) 0.4842(3) 0.097(7) Uiso 0.50 1 d PD C 2
C13' C 0.1201(4) 1.2376(2) 0.4888(3) 0.131(9) Uiso 0.50 1 d PD C 2
H13G H 0.1316 1.2442 0.5047 0.158 Uiso 0.50 1 calc PR C 2
C14' C 0.1081(3) 1.2572(3) 0.4677(3) 0.118(7) Uiso 0.50 1 d PD C 2
H14H H 0.1126 1.2773 0.4692 0.142 Uiso 0.50 1 calc PR C 2
C15' C 0.0896(4) 1.24788(19) 0.4444(3) 0.168(11) Uiso 0.50 1 d PD C 2
C16' C 0.0887(3) 1.21723(19) 0.4391(2) 0.094(6) Uiso 0.50 1 d PD C 2
C17' C 0.0762(4) 1.2079(3) 0.4121(3) 0.164(11) Uiso 0.50 1 d PD C 2
H17B H 0.0745 1.1877 0.4083 0.197 Uiso 0.50 1 calc PR C 2
C18' C 0.0662(5) 1.2282(2) 0.3908(3) 0.169(11) Uiso 0.50 1 d PD C 2
H18B H 0.0608 1.2220 0.3718 0.203 Uiso 0.50 1 calc PR C 2
C19' C 0.0645(4) 1.2582(3) 0.3990(3) 0.172(11) Uiso 0.50 1 d PD C 2
H19A H 0.0520 1.2711 0.3888 0.207 Uiso 0.50 1 calc PR C 2
C20' C 0.0816(4) 1.2684(3) 0.4226(3) 0.115(7) Uiso 0.50 1 d PD C 2
H20F H 0.0876 1.2882 0.4238 0.138 Uiso 0.50 1 calc PR C 2
C221 C 0.0665(2) 0.9986(4) 0.3128(3) 0.132(9) Uiso 0.50 1 d PD D 1
C222 C 0.0934(2) 1.0015(3) 0.29768(19) 0.055(4) Uiso 0.50 1 d PD D 1
C223 C 0.0963(2) 0.9966(4) 0.2672(2) 0.113(7) Uiso 0.50 1 d PD D 1
H22C H 0.1132 1.0021 0.2566 0.136 Uiso 0.50 1 calc PR D 1
C224 C 0.0722(2) 0.9829(4) 0.2539(3) 0.121(7) Uiso 0.50 1 d PD D 1
H22D H 0.0749 0.9728 0.2360 0.146 Uiso 0.50 1 calc PR D 1
C225 C 0.04370(19) 0.9838(4) 0.26674(18) 0.141(8) Uiso 0.50 1 d PD D 1
C226 C 0.0451(2) 0.9813(3) 0.29781(19) 0.077(5) Uiso 0.50 1 d PD D 1
C227 C 0.0205(2) 0.9699(3) 0.3133(2) 0.084(5) Uiso 0.50 1 d PD D 1
H22F H 0.0208 0.9688 0.3339 0.101 Uiso 0.50 1 calc PR D 1
C228 C -0.0044(2) 0.9603(3) 0.2975(2) 0.096(6) Uiso 0.50 1 d PD D 1
H22G H -0.0185 0.9479 0.3062 0.115 Uiso 0.50 1 calc PR D 1
C229 C -0.0072(2) 0.9701(6) 0.2684(3) 0.244(15) Uiso 0.50 1 d PD D 1
H22H H -0.0257 0.9749 0.2602 0.292 Uiso 0.50 1 calc PR D 1
C230 C 0.0189(2) 0.9724(4) 0.2519(3) 0.117(7) Uiso 0.50 1 d PD D 1
H23B H 0.0198 0.9666 0.2321 0.140 Uiso 0.50 1 calc PR D 1
C21' C 0.0713(2) 0.9905(3) 0.3138(2) 0.056(5) Uiso 0.50 1 d PD D 2
C22' C 0.0875(4) 1.0106(4) 0.2967(2) 0.150(11) Uiso 0.50 1 d PD D 2
C23' C 0.0884(3) 1.0069(4) 0.2660(2) 0.110(7) Uiso 0.50 1 d PD D 2
H23C H 0.1048 1.0127 0.2548 0.132 Uiso 0.50 1 calc PR D 2
C24' C 0.0636(3) 0.9941(3) 0.2533(3) 0.159(11) Uiso 0.50 1 d PD D 2
H24B H 0.0560 1.0010 0.2353 0.191 Uiso 0.50 1 calc PR D 2
C25' C 0.0500(3) 0.9705(3) 0.26831(19) 0.125(8) Uiso 0.50 1 d PD D 2
C26' C 0.0494(2) 0.9731(4) 0.2994(2) 0.160(12) Uiso 0.50 1 d PD D 2
C27' C 0.0258(3) 0.9588(4) 0.3136(3) 0.166(12) Uiso 0.50 1 d PD D 2
H27A H 0.0249 0.9594 0.3343 0.200 Uiso 0.50 1 calc PR D 2
C28' C 0.0034(3) 0.9437(4) 0.2983(2) 0.155(10) Uiso 0.50 1 d PD D 2
H28A H -0.0096 0.9307 0.3078 0.186 Uiso 0.50 1 calc PR D 2
C29' C 0.0016(2) 0.9491(4) 0.2681(2) 0.116(7) Uiso 0.50 1 d PD D 2
H29A H -0.0166 0.9485 0.2583 0.139 Uiso 0.50 1 calc PR D 2
C30' C 0.0279(3) 0.9555(4) 0.2526(3) 0.136(8) Uiso 0.50 1 d PD D 2
H30A H 0.0304 0.9499 0.2328 0.164 Uiso 0.50 1 calc PR D 2
C231 C 0.08788(19) 1.0692(2) 0.4789(2) 0.089(3) Uani 1 1 d . . .
C232 C 0.07235(17) 1.0474(2) 0.4950(2) 0.087(3) Uani 1 1 d . C .
H23D H 0.0678 1.0507 0.5150 0.104 Uiso 1 1 calc R . .
C233 C 0.06407(19) 1.02204(18) 0.4823(2) 0.084(3) Uani 1 1 d . . .
C234 C 0.07077(16) 1.0165(2) 0.45328(19) 0.088(3) Uani 1 1 d . C .
H23E H 0.0646 0.9989 0.4443 0.106 Uiso 1 1 calc R . .
C235 C 0.08747(17) 1.0381(2) 0.43665(18) 0.082(3) Uani 1 1 d . . .
C236 C 0.09457(18) 1.06433(18) 0.4502(2) 0.087(3) Uani 1 1 d . C .
H23F H 0.1042 1.0791 0.4393 0.105 Uiso 1 1 calc R . .
C237 C 0.09371(17) 1.0972(2) 0.4919(2) 0.080(3) Uani 1 1 d . C .
C238 C 0.0949(2) 1.0343(2) 0.4060(2) 0.092(3) Uani 1 1 d . C .
O31 O 0.07046(15) 0.87879(16) 0.58543(15) 0.135(2) Uiso 1 1 d U . .
N31 N 0.0375(2) 0.91392(19) 0.60060(19) 0.131(3) Uiso 1 1 d U . .
C301 C 0.0621(3) 0.8970(3) 0.6064(3) 0.139(4) Uiso 1 1 d U . .
C302 C 0.0213(3) 0.9113(3) 0.5715(3) 0.166(5) Uiso 1 1 d U . .
C303 C 0.0298(2) 0.9333(2) 0.6218(2) 0.123(3) Uiso 1 1 d U . .
O32 O 0.2503(2) 1.1279(2) 0.5336(2) 0.077(3) Uiso 0.50 1 d PU . .
N32 N 0.2584(3) 1.1432(2) 0.5878(3) 0.068(3) Uiso 0.50 1 d PU . .
C304 C 0.2591(4) 1.1394(4) 0.5567(5) 0.110(6) Uiso 0.50 1 d PU . .
C305 C 0.2809(4) 1.1576(4) 0.6037(4) 0.104(6) Uiso 0.50 1 d PU . .
C306 C 0.2317(5) 1.1290(5) 0.6016(5) 0.136(7) Uiso 0.50 1 d PU . .
O33 O 0.3897(3) 0.8585(3) 0.5735(3) 0.114(4) Uiso 0.50 1 d PU . .
N33 N 0.3679(5) 0.8212(5) 0.5637(4) 0.164(6) Uiso 0.50 1 d PU . .
C307 C 0.3783(5) 0.8457(6) 0.5687(5) 0.125(7) Uiso 0.50 1 d PU . .
C308 C 0.3463(5) 0.7910(5) 0.5492(5) 0.144(7) Uiso 0.50 1 d PU . .
C309 C 0.3984(6) 0.7973(6) 0.5787(6) 0.174(9) Uiso 0.50 1 d PU . .
O35 O 0.3550(2) 0.9034(2) 0.3364(2) 0.106(4) Uiso 0.50 1 d PDU . .
N35 N 0.3366(3) 0.9090(3) 0.2910(2) 0.138(6) Uiso 0.50 1 d PDU . .
C313 C 0.3414(4) 0.9171(3) 0.3199(3) 0.142(7) Uiso 0.50 1 d PDU . .
C314 C 0.3470(4) 0.8816(3) 0.2779(4) 0.147(8) Uiso 0.50 1 d PDU . .
C315 C 0.3192(5) 0.9286(4) 0.2709(4) 0.199(10) Uiso 0.50 1 d PDU . .
N34 N 0.4550(3) 0.9115(3) 0.5416(3) 0.176(6) Uiso 0.50 1 d PDU . .
O34 O 0.4904(4) 0.9269(4) 0.5131(5) 0.259(8) Uiso 0.50 1 d PDU . .
C310 C 0.4711(3) 0.9052(3) 0.5181(3) 0.131(6) Uiso 0.50 1 d PDU . .
C311 C 0.4616(4) 0.9390(4) 0.5608(4) 0.174(9) Uiso 0.50 1 d PDU . .
C312 C 0.4223(3) 0.9027(5) 0.5465(5) 0.173(9) Uiso 0.50 1 d PDU . .
O402 O 0.2501(3) 0.8369(3) 0.5149(3) 0.123(4) Uiso 0.50 1 d PU . .
C317 C 0.3171(4) 1.2610(4) 0.6953(6) 0.315(15) Uiso 0.50 1 d PDU . .
N36 N 0.3422(4) 1.2457(3) 0.6781(5) 0.274(10) Uiso 0.50 1 d PDU . .
C316 C 0.3323(5) 1.2136(4) 0.6708(7) 0.292(14) Uiso 0.50 1 d PDU . .
C318 C 0.3635(4) 1.2595(4) 0.6642(6) 0.288(11) Uiso 0.50 1 d PDU . .
O36 O 0.3762(5) 1.2821(5) 0.6669(6) 0.337(12) Uiso 0.50 1 d PDU . .
C402 C 0.2383(6) 0.8222(6) 0.5448(6) 0.186(10) Uiso 0.50 1 d PU . .
N37 N 0.5000 1.0000 0.6227(3) 0.333(7) Uiso 1 2 d SDU . .
O37 O 0.5000 1.0000 0.5748(3) 0.362(8) Uiso 1 2 d SDU . .
C320 C 0.5240(4) 1.0219(5) 0.6152(5) 0.260(8) Uiso 0.50 1 d PDU . .
C321 C 0.4851(5) 0.9868(5) 0.5969(3) 0.292(9) Uiso 0.50 1 d PDU . .
C319 C 0.4790(4) 1.0102(6) 0.6464(4) 0.287(10) Uiso 0.50 1 d PDU . .
O3W O 0.2978(6) 0.9810(7) 0.2239(7) 0.319(14) Uiso 0.50 1 d P . .
O5W O 0.3096(14) 0.9418(14) 0.1905(13) 0.32(3) Uiso 0.25 1 d P . .
O1W O 0.3315(5) 0.9067(5) 0.1783(5) 0.252(9) Uiso 0.50 1 d P . .
O4W O 0.4545(5) 0.9874(5) 0.7488(5) 0.222(8) Uiso 0.50 1 d P . .
O401 O 0.1735(10) 1.0000 0.5000 0.57(2) Uiso 1 2 d S . 1
C401 C 0.1552(10) 0.9724(11) 0.5131(10) 0.31(2) Uiso 0.50 1 d P . 1
O2W O 0.2132(6) 1.0000 0.5000 0.194(10) Uiso 0.50 2 d SP E 2
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
O13 Ce1 O11 88.4(2) 18_556 .
O13 Ce1 O21 87.5(2) 18_556 .
O11 Ce1 O21 88.2(2) . .
O13 Ce1 O17 129.3(2) 18_556 18_556
O11 Ce1 O17 141.3(2) . 18_556
O21 Ce1 O17 85.5(2) . 18_556
O13 Ce1 O15 85.7(2) 18_556 .
O11 Ce1 O15 127.9(2) . .
O21 Ce1 O15 142.9(2) . .
O17 Ce1 O15 71.21(19) 18_556 .
O13 Ce1 O23 142.6(2) 18_556 .
O11 Ce1 O23 83.23(19) . .
O21 Ce1 O23 128.4(2) . .
O17 Ce1 O23 71.35(18) 18_556 .
O15 Ce1 O23 71.48(18) . .
O13 Ce1 N21 151.2(2) 18_556 .
O11 Ce1 N21 79.3(2) . .
O21 Ce1 N21 66.4(2) . .
O17 Ce1 N21 63.3(2) 18_556 .
O15 Ce1 N21 122.4(2) . .
O23 Ce1 N21 62.0(2) . .
O13 Ce1 N11 74.3(2) 18_556 .
O11 Ce1 N11 66.8(2) . .
O21 Ce1 N11 149.0(2) . .
O17 Ce1 N11 125.4(2) 18_556 .
O15 Ce1 N11 61.8(2) . .
O23 Ce1 N11 68.8(2) . .
N21 Ce1 N11 122.5(2) . .
O13 Ce1 N15 67.2(2) 18_556 18_556
O11 Ce1 N15 152.6(2) . 18_556
O21 Ce1 N15 78.8(2) . 18_556
O17 Ce1 N15 62.2(2) 18_556 18_556
O15 Ce1 N15 65.0(2) . 18_556
O23 Ce1 N15 123.7(2) . 18_556
N21 Ce1 N15 116.1(2) . 18_556
N11 Ce1 N15 115.1(2) . 18_556
O22 Ce2 O12 84.2(2) 4_576 .
O22 Ce2 O14 81.5(2) 4_576 19_564
O12 Ce2 O14 82.3(2) . 19_564
O22 Ce2 O16 89.5(2) 4_576 .
O12 Ce2 O16 128.4(2) . .
O14 Ce2 O16 147.1(2) 19_564 .
O22 Ce2 O24 128.9(2) 4_576 4_576
O12 Ce2 O24 143.3(2) . 4_576
O14 Ce2 O24 87.2(2) 19_564 4_576
O16 Ce2 O24 74.1(2) . 4_576
O22 Ce2 O18 147.8(2) 4_576 19_564
O12 Ce2 O18 89.4(2) . 19_564
O14 Ce2 O18 128.9(2) 19_564 19_564
O16 Ce2 O18 70.01(19) . 19_564
O24 Ce2 O18 70.33(18) 4_576 19_564
O22 Ce2 N13 77.0(2) 4_576 .
O12 Ce2 N13 67.3(2) . .
O14 Ce2 N13 144.1(2) 19_564 .
O16 Ce2 N13 61.3(2) . .
O24 Ce2 N13 128.6(2) 4_576 .
O18 Ce2 N13 71.5(2) 19_564 .
O22 Ce2 N23 68.0(2) 4_576 4_576
O12 Ce2 N23 148.1(2) . 4_576
O14 Ce2 N23 78.5(2) 19_564 4_576
O16 Ce2 N23 68.8(2) . 4_576
O24 Ce2 N23 60.9(2) 4_576 4_576
O18 Ce2 N23 122.4(2) 19_564 4_576
N13 Ce2 N23 118.1(2) . 4_576
O22 Ce2 N17 143.4(2) 4_576 19_564
O12 Ce2 N17 74.9(2) . 19_564
O14 Ce2 N17 66.4(2) 19_564 19_564
O16 Ce2 N17 127.0(2) . 19_564
O24 Ce2 N17 68.7(2) 4_576 19_564
O18 Ce2 N17 62.8(2) 19_564 19_564
N13 Ce2 N17 119.7(2) . 19_564
N23 Ce2 N17 118.9(2) 4_576 19_564
C112 O11 Ce1 150.4(5) . .
C101 N11 N12 113.8(8) . .
C101 N11 Ce1 132.5(6) . .
N12 N11 Ce1 113.6(5) . .
C122 O12 Ce2 132.0(6) . .
C157 N12 N11 118.6(8) . .
C157 N12 H12A 120.7 . .
N11 N12 H12A 120.7 . .
C132 O13 Ce1 146.8(5) . 19_564
C102 N13 N14 117.5(8) . .
C102 N13 Ce2 128.9(7) . .
N14 N13 Ce2 113.5(5) . .
C158 N14 N13 115.1(8) . .
C158 N14 H14A 122.4 . .
N13 N14 H14A 122.4 . .
C157 O15 Ce1 125.5(6) . .
C103 N15 N16 115.1(7) . .
C103 N15 Ce1 133.4(6) . 19_564
N16 N15 Ce1 111.4(5) . 19_564
C158 O16 Ce2 123.4(6) . .
C167 N16 N15 119.6(7) . .
C167 N16 H16A 120.2 . .
N15 N16 H16A 120.2 . .
C167 O17 Ce1 124.9(6) . 19_564
C168 O18 Ce2 122.1(6) . 18_556
C168 N18 N17 121.7(8) . .
C168 N18 H18A 119.2 . .
N17 N18 H18A 119.2 . .
C165 C100 C155 114.4(7) . .
C165 C100 H10A 108.7 . .
C155 C100 H10A 108.7 . .
C165 C100 H10B 108.7 . .
C155 C100 H10B 108.7 . .
H10A C100 H10B 107.6 . .
N11 C101 C111 124.1(9) . .
N11 C101 H10C 117.9 . .
C111 C101 H10C 117.9 . .
N13 C102 C121 128.4(10) . .
N13 C102 H10D 115.8 . .
C121 C102 H10D 115.8 . .
N15 C103 C131 124.9(9) . .
N15 C103 H10E 117.6 . .
C131 C103 H10E 117.6 . .
C112 C111 C116 116.5(7) . .
C112 C111 C101 123.9(7) . .
C116 C111 C101 119.5(7) . .
O11 C112 C111 120.8(7) . .
O11 C112 C113 113.9(7) . .
C111 C112 C113 125.3(7) . .
C114 C113 C112 115.4(8) . .
C114 C113 H11A 122.3 . .
C112 C113 H11A 122.3 . .
C113 C114 C115 123.3(8) . .
C113 C114 H11B 118.4 . .
C115 C114 H11B 118.4 . .
C116 C115 C114 116.8(7) . .
C116 C115 C120 125.4(8) . .
C114 C115 C120 117.7(7) . .
C111 C116 C117 121.1(7) . .
C111 C116 C115 122.5(7) . .
C117 C116 C115 115.7(8) . .
C118 C117 C116 123.3(8) . .
C118 C117 H11C 118.4 . .
C116 C117 H11C 118.4 . .
C117 C118 C119 116.5(9) . .
C117 C118 H11D 121.7 . .
C119 C118 H11D 121.7 . .
C120 C119 C118 125.2(8) . .
C120 C119 H11E 117.4 . .
C118 C119 H11E 117.4 . .
C119 C120 C115 113.1(8) . .
C119 C120 H12B 123.5 . .
C115 C120 H12B 123.5 . .
C126 C121 C122 115.5(8) . .
C126 C121 C102 126.3(8) . .
C122 C121 C102 117.9(9) . .
O12 C122 C121 123.9(8) . .
O12 C122 C123 111.6(7) . .
C121 C122 C123 124.5(8) . .
C124 C123 C122 114.0(8) . .
C124 C123 H12C 123.0 . .
C122 C123 H12C 123.0 . .
C125 C124 C123 125.7(8) . .
C125 C124 H12D 117.2 . .
C123 C124 H12D 117.2 . .
C130 C125 C126 129.2(9) . .
C130 C125 C124 116.4(8) . .
C126 C125 C124 114.3(8) . .
C121 C126 C125 125.7(8) . .
C121 C126 C127 121.1(8) . .
C125 C126 C127 113.3(7) . .
C126 C127 C128 125.0(9) . .
C126 C127 H12E 117.5 . .
C128 C127 H12E 117.5 . .
C129 C128 C127 112.2(9) . .
C129 C128 H12F 123.9 . .
C127 C128 H12F 123.9 . .
C130 C129 C128 126.9(11) . .
C130 C129 H12G 116.5 . .
C128 C129 H12G 116.5 . .
C125 C130 C129 111.4(11) . .
C125 C130 H13A 124.3 . .
C129 C130 H13A 124.3 . .
C136 C131 C132 122.5(8) . .
C136 C131 C103 119.0(7) . .
C132 C131 C103 118.1(8) . .
O13 C132 C133 115.9(7) . .
O13 C132 C131 127.3(7) . .
C133 C132 C131 116.8(8) . .
C134 C133 C132 123.1(8) . .
C134 C133 H13B 118.5 . .
C132 C133 H13B 118.5 . .
C133 C134 C135 115.6(8) . .
C133 C134 H13C 122.2 . .
C135 C134 H13C 122.2 . .
C140 C135 C136 124.1(8) . .
C140 C135 C134 111.9(8) . .
C136 C135 C134 122.8(8) . .
C131 C136 C137 124.4(8) . .
C131 C136 C135 118.8(7) . .
C137 C136 C135 116.7(7) . .
C138 C137 C136 122.3(8) . .
C138 C137 H13D 118.8 . .
C136 C137 H13D 118.8 . .
C137 C138 C139 117.0(8) . .
C137 C138 H13E 121.5 . .
C139 C138 H13E 121.5 . .
C140 C139 C138 122.2(9) . .
C140 C139 H13F 118.9 . .
C138 C139 H13F 118.9 . .
C135 C140 C139 116.0(9) . .
C135 C140 H14B 122.0 . .
C139 C140 H14B 122.0 . .
C152 C151 C156 118.7(8) . .
C152 C151 C157 122.6(9) . .
C156 C151 C157 118.5(8) . .
C153 C152 C151 120.1(9) . .
C153 C152 H15B 119.9 . .
C151 C152 H15B 119.9 . .
C152 C153 C154 120.3(9) . .
C152 C153 C158 113.3(8) . .
C154 C153 C158 126.4(9) . .
C155 C154 C153 120.6(9) . .
C155 C154 H15C 119.7 . .
C153 C154 H15C 119.7 . .
C154 C155 C156 120.9(9) . .
C154 C155 C100 119.4(8) . .
C156 C155 C100 119.6(8) . .
C155 C156 C151 118.9(8) . .
C155 C156 H15D 120.5 . .
C151 C156 H15D 120.5 . .
O15 C157 N12 120.5(9) . .
O15 C157 C151 121.9(9) . .
N12 C157 C151 117.6(9) . .
O16 C158 N14 120.5(10) . .
O16 C158 C153 121.0(9) . .
N14 C158 C153 118.4(8) . .
C162 C161 C166 122.6(9) . .
C162 C161 C167 117.1(8) . .
C166 C161 C167 120.2(9) . .
C161 C162 C163 120.5(9) . .
C161 C162 H16B 119.7 . .
C163 C162 H16B 119.7 . .
C162 C163 C168 123.4(9) . .
C162 C163 C164 116.2(9) . .
C168 C163 C164 120.3(9) . .
C165 C164 C163 124.1(8) . .
C165 C164 H16C 118.0 . .
C163 C164 H16C 118.0 . .
C164 C165 C166 119.2(8) . .
C164 C165 C100 119.7(8) . .
C166 C165 C100 121.0(8) . .
C165 C166 C161 117.4(9) . .
C165 C166 H16D 121.3 . .
C161 C166 H16D 121.3 . .
O17 C167 N16 118.8(9) . .
O17 C167 C161 117.3(8) . .
N16 C167 C161 123.8(8) . .
O18 C168 N18 119.8(9) . .
O18 C168 C163 123.9(9) . .
N18 C168 C163 116.2(9) . .
C42' O14 C142 24.7(8) . .
C42' O14 Ce2 134.8(8) . 18_556
C142 O14 Ce2 135.4(6) . 18_556
C104 N17 N18 118.9(8) . .
C104 N17 Ce2 131.6(7) . 18_556
N18 N17 Ce2 109.2(5) . 18_556
C141 C104 N17 133.6(11) . .
C141 C104 C41' 21.2(7) . .
N17 C104 C41' 113.7(9) . .
C141 C104 H10F 100.5 . .
N17 C104 H10F 102.3 . .
C41' C104 H10F 101.4 . .
C104 C141 C142 118.9(9) . .
C104 C141 C146 130.3(10) . .
C142 C141 C146 110.5(9) . .
C141 C142 C143 129.8(10) . .
C141 C142 O14 125.6(8) . .
C143 C142 O14 104.6(8) . .
C144 C143 C142 109.5(10) . .
C144 C143 H14C 125.2 . .
C142 C143 H14C 125.2 . .
C143 C144 C145 127.7(10) . .
C143 C144 H14D 116.1 . .
C145 C144 H14D 116.1 . .
C146 C145 C144 112.4(9) . .
C146 C145 C150 127.7(9) . .
C144 C145 C150 119.5(9) . .
C145 C146 C147 113.1(8) . .
C145 C146 C141 127.3(8) . .
C147 C146 C141 119.6(9) . .
C148 C147 C146 124.7(10) . .
C148 C147 H14E 117.7 . .
C146 C147 H14E 117.7 . .
C149 C148 C147 115.5(11) . .
C149 C148 H14F 122.2 . .
C147 C148 H14F 122.2 . .
C150 C149 C148 126.0(11) . .
C150 C149 H14G 117.0 . .
C148 C149 H14G 117.0 . .
C149 C150 C145 112.6(10) . .
C149 C150 H15E 123.7 . .
C145 C150 H15E 123.7 . .
C46' C41' C42' 114.6(10) . .
C46' C41' C104 116.0(8) . .
C42' C41' C104 129.1(9) . .
O14 C42' C43' 119.3(10) . .
O14 C42' C41' 111.6(10) . .
C43' C42' C41' 125.4(11) . .
C44' C43' C42' 114.7(11) . .
C44' C43' H43A 122.7 . .
C42' C43' H43A 122.7 . .
C43' C44' C45' 124.8(11) . .
C43' C44' H44A 117.6 . .
C45' C44' H44A 117.6 . .
C46' C45' C44' 115.8(10) . .
C46' C45' C50' 121.9(11) . .
C44' C45' C50' 121.2(10) . .
C47' C46' C41' 119.2(10) . .
C47' C46' C45' 116.2(10) . .
C41' C46' C45' 124.2(9) . .
C48' C47' C46' 123.4(12) . .
C48' C47' H47A 118.3 . .
C46' C47' H47A 118.3 . .
C49' C48' C47' 116.7(12) . .
C49' C48' H48A 121.6 . .
C47' C48' H48A 121.6 . .
C48' C49' C50' 123.1(12) . .
C48' C49' H49A 118.4 . .
C50' C49' H49A 118.4 . .
C49' C50' C45' 116.2(12) . .
C49' C50' H50A 121.9 . .
C45' C50' H50A 121.9 . .
C212 O21 C12' 17.1(7) . .
C212 O21 Ce1 157.1(7) . .
C12' O21 Ce1 141.5(5) . .
C222 O22 C22' 20.0(10) . .
C222 O22 Ce2 144.4(6) . 4_576
C22' O22 Ce2 130.5(8) . 4_576
C237 O23 Ce1 125.0(6) . .
C238 O24 Ce2 126.6(7) . 4_576
C201 N21 N22 111.6(8) . .
C201 N21 Ce1 132.8(7) . .
N22 N21 Ce1 113.5(5) . .
N21 N22 C237 119.5(8) . .
N21 N22 H22A 120.3 . .
C237 N22 H22A 120.3 . .
C202 N23 N24 120.3(8) . .
C202 N23 Ce2 128.4(7) . 4_576
N24 N23 Ce2 111.3(5) . 4_576
C238 N24 N23 117.8(8) . .
C238 N24 H24A 121.1 . .
N23 N24 H24A 121.1 . .
C233 C200 C233 118.1(10) . 4_576
C233 C200 H20A 107.8 . .
C233 C200 H20A 107.8 4_576 .
C233 C200 H20B 107.8 . .
C233 C200 H20B 107.8 4_576 .
H20A C200 H20B 107.1 . .
N21 C201 C11' 138.1(11) . .
N21 C201 C211 120.3(10) . .
C11' C201 C211 18.1(7) . .
N21 C201 H20C 119.8 . .
C11' C201 H20C 102.0 . .
C211 C201 H20C 119.8 . .
N23 C202 C21' 127.7(10) . .
N23 C202 C221 124.5(10) . .
C21' C202 C221 17.3(9) . .
N23 C202 H20E 116.7 . .
C21' C202 H20E 112.4 . .
C221 C202 H20E 118.9 . .
C212 C211 C216 114.7(9) . .
C212 C211 C201 127.2(9) . .
C216 C211 C201 117.5(9) . .
O21 C212 C211 113.6(9) . .
O21 C212 C213 120.2(10) . .
C211 C212 C213 125.6(11) . .
C212 C213 C214 113.7(11) . .
C212 C213 H21A 123.1 . .
C214 C213 H21A 123.1 . .
C215 C214 C213 125.9(11) . .
C215 C214 H21B 117.0 . .
C213 C214 H21B 117.0 . .
C220 C215 C214 121.4(9) . .
C220 C215 C216 124.2(9) . .
C214 C215 C216 114.2(9) . .
C217 C216 C215 114.5(9) . .
C217 C216 C211 120.4(9) . .
C215 C216 C211 124.7(9) . .
C218 C217 C216 124.0(11) . .
C218 C217 H21C 118.0 . .
C216 C217 H21C 118.0 . .
C219 C218 C217 115.0(11) . .
C219 C218 H21D 122.5 . .
C217 C218 H21D 122.5 . .
C220 C219 C218 123.0(12) . .
C220 C219 H21E 118.5 . .
C218 C219 H21E 118.5 . .
C215 C220 C219 116.5(11) . .
C215 C220 H22B 121.7 . .
C219 C220 H22B 121.7 . .
C201 C11' C12' 110.5(10) . .
C201 C11' C16' 134.0(11) . .
C12' C11' C16' 115.3(10) . .
C11' C12' C13' 124.8(11) . .
C11' C12' O21 130.2(9) . .
C13' C12' O21 104.5(9) . .
C12' C13' C14' 115.5(12) . .
C12' C13' H13G 122.2 . .
C14' C13' H13G 122.2 . .
C15' C14' C13' 123.1(11) . .
C15' C14' H14H 118.5 . .
C13' C14' H14H 118.5 . .
C20' C15' C14' 118.7(10) . .
C20' C15' C16' 121.5(10) . .
C14' C15' C16' 116.2(10) . .
C15' C16' C17' 117.1(9) . .
C15' C16' C11' 122.7(9) . .
C17' C16' C11' 120.1(9) . .
C18' C17' C16' 121.9(11) . .
C18' C17' H17B 119.1 . .
C16' C17' H17B 119.1 . .
C17' C18' C19' 117.7(12) . .
C17' C18' H18B 121.2 . .
C19' C18' H18B 121.2 . .
C20' C19' C18' 119.3(13) . .
C20' C19' H19A 120.3 . .
C18' C19' H19A 120.3 . .
C19' C20' C15' 117.5(12) . .
C19' C20' H20F 121.2 . .
C15' C20' H20F 121.2 . .
C222 C221 C226 114.4(10) . .
C222 C221 C202 115.5(9) . .
C226 C221 C202 118.4(11) . .
O22 C222 C223 112.9(8) . .
O22 C222 C221 122.1(9) . .
C223 C222 C221 123.0(10) . .
C224 C223 C222 115.1(10) . .
C224 C223 H22C 122.5 . .
C222 C223 H22C 122.5 . .
C223 C224 C225 121.6(11) . .
C223 C224 H22D 119.2 . .
C225 C224 H22D 119.2 . .
C230 C225 C226 118.7(10) . .
C230 C225 C224 121.4(10) . .
C226 C225 C224 111.5(9) . .
C227 C226 C225 119.3(9) . .
C227 C226 C221 120.2(9) . .
C225 C226 C221 117.4(10) . .
C228 C227 C226 119.7(9) . .
C228 C227 H22F 120.2 . .
C226 C227 H22F 120.2 . .
C229 C228 C227 117.0(11) . .
C229 C228 H22G 121.5 . .
C227 C228 H22G 121.5 . .
C228 C229 C230 116.6(12) . .
C228 C229 H22H 121.7 . .
C230 C229 H22H 121.7 . .
C229 C230 C225 116.6(11) . .
C229 C230 H23B 121.7 . .
C225 C230 H23B 121.7 . .
C22' C21' C202 118.1(9) . .
C22' C21' C26' 118.0(10) . .
C202 C21' C26' 119.5(9) . .
C23' C22' C21' 119.0(12) . .
C23' C22' O22 112.2(12) . .
C21' C22' O22 111.6(11) . .
C24' C23' C22' 115.7(12) . .
C24' C23' H23C 122.1 . .
C22' C23' H23C 122.1 . .
C23' C24' C25' 118.1(12) . .
C23' C24' H24B 121.0 . .
C25' C24' H24B 121.0 . .
C30' C25' C24' 115.9(11) . .
C30' C25' C26' 122.1(10) . .
C24' C25' C26' 115.1(11) . .
C27' C26' C25' 115.6(10) . .
C27' C26' C21' 124.8(9) . .
C25' C26' C21' 119.5(9) . .
C28' C27' C26' 123.0(11) . .
C28' C27' H27A 118.5 . .
C26' C27' H27A 118.5 . .
C29' C28' C27' 116.3(12) . .
C29' C28' H28A 121.9 . .
C27' C28' H28A 121.9 . .
C28' C29' C30' 118.4(11) . .
C28' C29' H29A 120.8 . .
C30' C29' H29A 120.8 . .
C25' C30' C29' 116.7(11) . .
C25' C30' H30A 121.6 . .
C29' C30' H30A 121.6 . .
C236 C231 C232 119.4(9) . .
C236 C231 C237 120.2(9) . .
C232 C231 C237 120.1(9) . .
C233 C232 C231 121.0(9) . .
C233 C232 H23D 119.5 . .
C231 C232 H23D 119.5 . .
C232 C233 C234 120.5(9) . .
C232 C233 C200 119.0(8) . .
C234 C233 C200 120.4(8) . .
C233 C234 C235 119.4(8) . .
C233 C234 H23E 120.3 . .
C235 C234 H23E 120.3 . .
C236 C235 C238 118.5(8) . .
C236 C235 C234 118.3(8) . .
C238 C235 C234 122.9(9) . .
C231 C236 C235 121.2(9) . .
C231 C236 H23F 119.4 . .
C235 C236 H23F 119.4 . .
O23 C237 N22 116.5(9) . .
O23 C237 C231 128.0(9) . .
N22 C237 C231 115.5(9) . .
O24 C238 N24 119.7(10) . .
O24 C238 C235 121.7(9) . .
N24 C238 C235 118.2(9) . .
C303 N31 C301 115.9(10) . .
C303 N31 C302 123.1(10) . .
C301 N31 C302 120.9(10) . .
O31 C301 N31 116.4(10) . .
C305 N32 C304 123.3(14) . .
C305 N32 C306 124.3(14) . .
C304 N32 C306 112.3(14) . .
O32 C304 N32 152.1(18) . .
C307 N33 C308 164(2) . .
C307 N33 C309 100.0(19) . .
C308 N33 C309 95.3(15) . .
O33 C307 N33 161(3) . .
C313 N35 C314 124.4(11) . .
C313 N35 C315 120.2(11) . .
C314 N35 C315 115.4(10) . .
O35 C313 N35 123.9(13) . .
C310 N34 C311 121.2(11) . .
C310 N34 C312 125.9(12) . .
C311 N34 C312 108.1(10) . .
C310 O34 O34 121.7(15) . 3_656
N34 C310 O34 109.9(13) . .
C318 N36 C317 124.8(13) . .
C318 N36 C316 123.7(15) . .
C317 N36 C316 108.3(10) . .
O36 C318 N36 136(2) . .
C321 N37 C321 75.1(13) . 2_675
C321 N37 C319 113.6(10) . .
C321 N37 C319 136.7(16) 2_675 .
C321 N37 C319 136.7(16) . 2_675
C321 N37 C319 113.6(10) 2_675 2_675
C319 N37 C319 89(2) . 2_675
C321 N37 C320 39.5(11) . 2_675
C321 N37 C320 114.5(11) 2_675 2_675
C319 N37 C320 84.7(13) . 2_675
C319 N37 C320 114.4(11) 2_675 2_675
C321 N37 C320 114.5(11) . .
C321 N37 C320 39.5(11) 2_675 .
C319 N37 C320 114.4(11) . .
C319 N37 C320 84.7(13) 2_675 .
C320 N37 C320 154.0(17) 2_675 .
C321 O37 C321 83.8(15) . 2_675
C321 C320 N37 68.5(13) 2_675 .
C321 C320 C319 105(2) 2_675 2_675
N37 C320 C319 47.6(9) . 2_675
C320 C321 O37 172.5(18) 2_675 .
C320 C321 N37 72.0(12) 2_675 .
O37 C321 N37 100.5(12) . .
C320 C321 C321 124.5(12) 2_675 2_675
O37 C321 C321 48.1(7) . 2_675
N37 C321 C321 52.5(7) . 2_675
N37 C319 C320 47.7(6) . 2_675
C401 O401 C401 118(5) 4_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O13 2.143(7) 18_556
Ce1 O11 2.195(6) .
Ce1 O21 2.196(6) .
Ce1 O17 2.376(5) 18_556
Ce1 O15 2.422(5) .
Ce1 O23 2.467(5) .
Ce1 N21 2.579(8) .
Ce1 N11 2.587(7) .
Ce1 N15 2.608(7) 18_556
Ce2 O22 2.158(6) 4_576
Ce2 O12 2.218(6) .
Ce2 O14 2.221(7) 19_564
Ce2 O16 2.350(6) .
Ce2 O24 2.404(6) 4_576
Ce2 O18 2.469(5) 19_564
Ce2 N13 2.513(7) .
Ce2 N23 2.614(7) 4_576
Ce2 N17 2.668(8) 19_564
O11 C112 1.263(8) .
N11 C101 1.246(9) .
N11 N12 1.379(9) .
O12 C122 1.288(9) .
N12 C157 1.296(10) .
N12 H12A 0.8600 .
O13 C132 1.331(9) .
O13 Ce1 2.143(6) 19_564
N13 C102 1.236(10) .
N13 N14 1.369(9) .
N14 C158 1.280(11) .
N14 H14A 0.8600 .
O15 C157 1.210(10) .
N15 C103 1.310(10) .
N15 N16 1.390(9) .
N15 Ce1 2.608(7) 19_564
O16 C158 1.212(9) .
N16 C167 1.284(10) .
N16 H16A 0.8600 .
O17 C167 1.249(9) .
O17 Ce1 2.376(5) 19_564
O18 C168 1.219(10) .
O18 Ce2 2.469(5) 18_556
N18 C168 1.352(11) .
N18 N17 1.373(9) .
N18 H18A 0.8600 .
C100 C165 1.484(11) .
C100 C155 1.507(11) .
C100 H10A 0.9700 .
C100 H10B 0.9700 .
C101 C111 1.430(10) .
C101 H10C 0.9300 .
C102 C121 1.381(12) .
C102 H10D 0.9300 .
C103 C131 1.411(11) .
C103 H10E 0.9300 .
C111 C112 1.357(7) .
C111 C116 1.378(10) .
C112 C113 1.394(7) .
C113 C114 1.364(8) .
C113 H11A 0.9300 .
C114 C115 1.400(8) .
C114 H11B 0.9300 .
C115 C116 1.391(7) .
C115 C120 1.413(11) .
C116 C117 1.389(8) .
C117 C118 1.371(8) .
C117 H11C 0.9300 .
C118 C119 1.404(8) .
C118 H11D 0.9300 .
C119 C120 1.382(8) .
C119 H11E 0.9300 .
C120 H12B 0.9300 .
C121 C126 1.365(11) .
C121 C122 1.378(8) .
C122 C123 1.397(8) .
C123 C124 1.389(8) .
C123 H12C 0.9300 .
C124 C125 1.381(8) .
C124 H12D 0.9300 .
C125 C130 1.331(14) .
C125 C126 1.378(8) .
C126 C127 1.384(8) .
C127 C128 1.398(8) .
C127 H12E 0.9300 .
C128 C129 1.394(9) .
C128 H12F 0.9300 .
C129 C130 1.386(9) .
C129 H12G 0.9300 .
C130 H13A 0.9300 .
C131 C136 1.320(10) .
C131 C132 1.405(7) .
C132 C133 1.399(7) .
C133 C134 1.373(8) .
C133 H13B 0.9300 .
C134 C135 1.394(8) .
C134 H13C 0.9300 .
C135 C140 1.346(13) .
C135 C136 1.389(8) .
C136 C137 1.378(7) .
C137 C138 1.377(8) .
C137 H13D 0.9300 .
C138 C139 1.406(8) .
C138 H13E 0.9300 .
C139 C140 1.390(8) .
C139 H13F 0.9300 .
C140 H14B 0.9300 .
C151 C152 1.365(11) .
C151 C156 1.429(11) .
C151 C157 1.438(12) .
C152 C153 1.361(11) .
C152 H15B 0.9300 .
C153 C154 1.373(11) .
C153 C158 1.506(13) .
C154 C155 1.342(11) .
C154 H15C 0.9300 .
C155 C156 1.351(10) .
C156 H15D 0.9300 .
C161 C162 1.353(11) .
C161 C166 1.404(11) .
C161 C167 1.451(12) .
C162 C163 1.371(11) .
C162 H16B 0.9300 .
C163 C168 1.397(12) .
C163 C164 1.399(11) .
C164 C165 1.353(11) .
C164 H16C 0.9300 .
C165 C166 1.372(11) .
C166 H16D 0.9300 .
O14 C42' 1.218(13) .
O14 C142 1.497(12) .
O14 Ce2 2.221(7) 18_556
N17 C104 1.257(10) .
N17 Ce2 2.668(8) 18_556
C104 C141 1.190(12) .
C104 C41' 1.584(14) .
C104 H10F 0.9601 .
C141 C142 1.395(9) .
C141 C146 1.399(8) .
C142 C143 1.406(9) .
C143 C144 1.373(8) .
C143 H14C 0.9300 .
C144 C145 1.393(8) .
C144 H14D 0.9300 .
C145 C146 1.384(9) .
C145 C150 1.401(9) .
C146 C147 1.393(8) .
C147 C148 1.385(9) .
C147 H14E 0.9300 .
C148 C149 1.385(9) .
C148 H14F 0.9300 .
C149 C150 1.369(9) .
C149 H14G 0.9300 .
C150 H15E 0.9300 .
C41' C46' 1.391(8) .
C41' C42' 1.397(9) .
C42' C43' 1.396(9) .
C43' C44' 1.378(9) .
C43' H43A 0.9300 .
C44' C45' 1.395(9) .
C44' H44A 0.9300 .
C45' C46' 1.392(9) .
C45' C50' 1.401(9) .
C46' C47' 1.390(9) .
C47' C48' 1.388(9) .
C47' H47A 0.9300 .
C48' C49' 1.380(9) .
C48' H48A 0.9300 .
C49' C50' 1.396(9) .
C49' H49A 0.9300 .
C50' H50A 0.9300 .
O21 C212 1.214(12) .
O21 C12' 1.459(13) .
O22 C222 1.329(11) .
O22 C22' 1.439(16) .
O22 Ce2 2.158(6) 4_576
O23 C237 1.195(9) .
O24 C238 1.165(10) .
O24 Ce2 2.404(6) 4_576
N21 C201 1.251(11) .
N21 N22 1.366(9) .
N22 C237 1.390(11) .
N22 H22A 0.8600 .
N23 C202 1.284(11) .
N23 N24 1.384(9) .
N23 Ce2 2.614(7) 4_576
N24 C238 1.317(11) .
N24 H24A 0.8600 .
C200 C233 1.481(10) .
C200 C233 1.481(10) 4_576
C200 H20A 0.9700 .
C200 H20B 0.9700 .
C201 C11' 1.263(12) .
C201 C211 1.479(13) .
C201 H20C 0.9300 .
C202 C21' 1.393(14) .
C202 C221 1.423(15) .
C202 H20E 0.9596 .
C211 C212 1.393(9) .
C211 C216 1.408(8) .
C212 C213 1.398(9) .
C213 C214 1.402(9) .
C213 H21A 0.9300 .
C214 C215 1.395(9) .
C214 H21B 0.9300 .
C215 C220 1.391(9) .
C215 C216 1.404(8) .
C216 C217 1.400(9) .
C217 C218 1.399(9) .
C217 H21C 0.9300 .
C218 C219 1.395(9) .
C218 H21D 0.9300 .
C219 C220 1.393(9) .
C219 H21E 0.9300 .
C220 H22B 0.9300 .
C11' C12' 1.393(9) .
C11' C16' 1.403(9) .
C12' C13' 1.400(9) .
C13' C14' 1.402(9) .
C13' H13G 0.9300 .
C14' C15' 1.397(9) .
C14' H14H 0.9300 .
C15' C20' 1.392(9) .
C15' C16' 1.399(8) .
C16' C17' 1.399(9) .
C17' C18' 1.397(9) .
C17' H17B 0.9300 .
C18' C19' 1.398(9) .
C18' H18B 0.9300 .
C19' C20' 1.390(9) .
C19' H19A 0.9300 .
C20' H20F 0.9300 .
C221 C222 1.392(9) .
C221 C226 1.409(9) .
C222 C223 1.391(8) .
C223 C224 1.381(9) .
C223 H22C 0.9300 .
C224 C225 1.404(8) .
C224 H22D 0.9300 .
C225 C230 1.397(9) .
C225 C226 1.402(8) .
C226 C227 1.400(8) .
C227 C228 1.392(9) .
C227 H22F 0.9300 .
C228 C229 1.388(9) .
C228 H22G 0.9300 .
C229 C230 1.390(9) .
C229 H22H 0.9300 .
C230 H23B 0.9300 .
C21' C22' 1.391(9) .
C21' C26' 1.412(9) .
C22' C23' 1.391(9) .
C23' C24' 1.381(9) .
C23' H23C 0.9300 .
C24' C25' 1.397(9) .
C24' H24B 0.9300 .
C25' C30' 1.394(9) .
C25' C26' 1.400(8) .
C26' C27' 1.397(9) .
C27' C28' 1.395(9) .
C27' H27A 0.9300 .
C28' C29' 1.381(9) .
C28' H28A 0.9300 .
C29' C30' 1.397(9) .
C29' H29A 0.9300 .
C30' H30A 0.9300 .
C231 C236 1.346(11) .
C231 C232 1.406(11) .
C231 C237 1.408(12) .
C232 C233 1.329(11) .
C232 H23D 0.9300 .
C233 C234 1.361(11) .
C234 C235 1.436(11) .
C234 H23E 0.9300 .
C235 C236 1.363(11) .
C235 C238 1.425(12) .
C236 H23F 0.9300 .
O31 C301 1.303(12) .
N31 C303 1.337(12) .
N31 C301 1.367(13) .
N31 C302 1.503(14) .
O32 C304 1.23(2) .
N32 C305 1.398(19) .
N32 C304 1.41(2) .
N32 C306 1.49(2) .
O33 C307 0.80(3) .
N33 C307 1.22(3) .
N33 C308 1.79(3) .
N33 C309 1.87(3) .
O35 C313 1.142(13) .
N35 C313 1.365(13) .
N35 C314 1.442(14) .
N35 C315 1.483(14) .
N34 C310 1.313(14) .
N34 C311 1.535(15) .
N34 C312 1.539(14) .
O34 C310 1.320(15) .
O34 O34 1.46(3) 3_656
O402 C402 1.59(3) .
C317 N36 1.530(16) .
N36 C318 1.301(15) .
N36 C316 1.543(15) .
C318 O36 1.171(16) .
N37 C321 1.464(14) .
N37 C321 1.464(14) 2_675
N37 C319 1.494(14) .
N37 C319 1.494(15) 2_675
N37 C320 1.496(14) 2_675
N37 C320 1.496(14) .
O37 C321 1.335(15) .
O37 C321 1.335(15) 2_675
C320 C321 1.00(3) 2_675
C320 C319 2.01(3) 2_675
C321 C320 1.00(3) 2_675
C321 C321 1.78(3) 2_675
C319 C320 2.01(3) 2_675
O401 C401 1.60(5) 4_576
O401 C401 1.60(5) .
