#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236083.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_7236083
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C91 H67 Cd1.33 N Nd1.67 O26, 2(C3 H7 N O)'
_chemical_formula_sum            'C97 H81 Cd1.33 N3 Nd1.67 O28'
_chemical_formula_weight         2127.13
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.478(3)
_cell_angle_beta                 92.048(3)
_cell_angle_gamma                107.860(3)
_cell_formula_units_Z            2
_cell_length_a                   15.785(2)
_cell_length_b                   18.275(3)
_cell_length_c                   28.066(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7405.6(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46281
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         0.755
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.736
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         32513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          2.657
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1719P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.3125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19485
_reflns_number_total             32513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Nd@MOF
_cod_database_code               7236083
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C -0.0554(5) 0.1857(4) 0.2407(3) 0.0386(16) Uani 1 1 d . . .
C1S C 0.0549(7) 0.0461(6) 0.1534(4) 0.061(2) Uani 1 1 d . . .
H1S H 0.0133 0.0687 0.1446 0.073 Uiso 1 1 calc R U .
C2 C -0.1224(5) 0.1045(4) 0.2196(3) 0.0386(16) Uani 1 1 d . . .
C2S C -0.0425(8) -0.0765(8) 0.0958(6) 0.111(5) Uani 1 1 d . . .
H2SA H -0.0379 -0.1277 0.0794 0.167 Uiso 1 1 calc R U .
H2SB H -0.0483 -0.0486 0.0717 0.167 Uiso 1 1 calc R U .
H2SC H -0.0941 -0.0838 0.1134 0.167 Uiso 1 1 calc R U .
C3 C -0.2006(6) 0.0934(5) 0.1915(3) 0.053(2) Uani 1 1 d . . .
H3 H -0.2161 0.1376 0.1891 0.064 Uiso 1 1 calc R U .
C3S C 0.0988(11) -0.0730(8) 0.1379(7) 0.136(6) Uani 1 1 d . . .
H3SA H 0.1074 -0.1029 0.1062 0.204 Uiso 1 1 calc R U .
H3SB H 0.0734 -0.1089 0.1573 0.204 Uiso 1 1 calc R U .
H3SC H 0.1556 -0.0360 0.1548 0.204 Uiso 1 1 calc R U .
C4 C -0.2572(5) 0.0170(4) 0.1667(3) 0.0431(17) Uani 1 1 d . . .
H4 H -0.3091 0.0107 0.1471 0.052 Uiso 1 1 calc R U .
C5 C -0.2366(5) -0.0498(5) 0.1709(3) 0.0453(19) Uani 1 1 d . . .
C6 C -0.1599(6) -0.0386(5) 0.2018(3) 0.049(2) Uani 1 1 d . . .
H6 H -0.1475 -0.0830 0.2067 0.059 Uiso 1 1 calc R U .
C7 C -0.1009(5) 0.0382(4) 0.2257(3) 0.0412(18) Uani 1 1 d . . .
H7 H -0.0487 0.0449 0.2452 0.049 Uiso 1 1 calc R U .
C8 C -0.2852(5) -0.1294(4) 0.1367(3) 0.0422(17) Uani 1 1 d . . .
C9 C -0.3009(5) -0.1351(5) 0.0868(3) 0.0446(18) Uani 1 1 d . . .
H9 H -0.2869 -0.0884 0.0767 0.054 Uiso 1 1 calc R U .
C10 C -0.3365(5) -0.2073(5) 0.0517(3) 0.0407(17) Uani 1 1 d . . .
C11 C -0.3610(5) -0.2786(5) 0.0664(3) 0.0446(18) Uani 1 1 d . . .
C12 C -0.3473(5) -0.2730(5) 0.1178(3) 0.0415(17) Uani 1 1 d . . .
C13 C -0.3100(5) -0.2003(5) 0.1506(3) 0.0411(17) Uani 1 1 d . . .
C14 C -0.3432(5) -0.2070(4) -0.0011(3) 0.0383(16) Uani 1 1 d . . .
C15 C -0.3839(6) -0.1584(5) -0.0170(3) 0.0471(19) Uani 1 1 d . . .
H15 H -0.4145 -0.1313 0.0047 0.057 Uiso 1 1 calc R U .
C16 C -0.3797(6) -0.1496(5) -0.0637(3) 0.052(2) Uani 1 1 d . . .
H16 H -0.4092 -0.1181 -0.0737 0.063 Uiso 1 1 calc R U .
C17 C -0.3318(5) -0.1870(5) -0.0969(3) 0.0396(16) Uani 1 1 d . . .
C18 C -0.2922(6) -0.2361(5) -0.0823(3) 0.0439(18) Uani 1 1 d . . .
H18 H -0.2608 -0.2621 -0.1041 0.053 Uiso 1 1 calc R U .
C19 C -0.2985(6) -0.2475(5) -0.0349(3) 0.056(2) Uani 1 1 d . . .
H19 H -0.2729 -0.2822 -0.0258 0.067 Uiso 1 1 calc R U .
C20 C -0.3264(6) -0.1746(5) -0.1466(3) 0.049(2) Uani 1 1 d . . .
C21 C -0.3634(9) -0.4099(6) 0.0238(4) 0.085(4) Uani 1 1 d . . .
H21A H -0.4004 -0.4538 0.0346 0.127 Uiso 1 1 calc R U .
H21B H -0.3049 -0.3897 0.0424 0.127 Uiso 1 1 calc R U .
H21C H -0.3583 -0.4279 -0.0108 0.127 Uiso 1 1 calc R U .
C22 C -0.3670(7) -0.1779(6) 0.2278(3) 0.059(2) Uani 1 1 d . . .
H22A H -0.3531 -0.1726 0.2624 0.088 Uiso 1 1 calc R U .
H22B H -0.4230 -0.2197 0.2152 0.088 Uiso 1 1 calc R U .
H22C H -0.3713 -0.1284 0.2238 0.088 Uiso 1 1 calc R U .
C23 C -0.5890(6) -0.3810(6) 0.0946(4) 0.065(3) Uani 1 1 d . . .
H23A H -0.6267 -0.3501 0.0902 0.098 Uiso 1 1 calc R U .
H23B H -0.6249 -0.4305 0.0999 0.098 Uiso 1 1 calc R U .
H23C H -0.5598 -0.3918 0.0655 0.098 Uiso 1 1 calc R U .
C24 C -0.1607(5) -0.3036(6) 0.1770(4) 0.058(2) Uani 1 1 d . . .
H24A H -0.1042 -0.2841 0.1650 0.088 Uiso 1 1 calc R U .
H24B H -0.1550 -0.3348 0.1991 0.088 Uiso 1 1 calc R U .
H24C H -0.1782 -0.2592 0.1944 0.088 Uiso 1 1 calc R U .
C25 C -0.3772(5) -0.3470(5) 0.1356(3) 0.0422(17) Uani 1 1 d . . .
C26 C -0.4646(5) -0.3757(5) 0.1451(3) 0.0443(18) Uani 1 1 d . . .
C27 C -0.4906(5) -0.4408(5) 0.1655(3) 0.0440(18) Uani 1 1 d . . .
C28 C -0.4277(5) -0.4730(5) 0.1762(3) 0.051(2) Uani 1 1 d . . .
H28 H -0.4451 -0.5151 0.1905 0.062 Uiso 1 1 calc R U .
C29 C -0.3385(5) -0.4468(5) 0.1669(3) 0.049(2) Uani 1 1 d . . .
C30 C -0.3138(5) -0.3822(5) 0.1466(3) 0.0463(19) Uani 1 1 d . . .
C31 C -0.5827(5) -0.4708(5) 0.1807(3) 0.0453(19) Uani 1 1 d . . .
C32 C -0.6290(5) -0.5527(4) 0.1648(3) 0.0399(17) Uani 1 1 d . . .
H32 H -0.6071 -0.5870 0.1422 0.048 Uiso 1 1 calc R U .
C33 C -0.7094(5) -0.5817(5) 0.1840(3) 0.0448(18) Uani 1 1 d . . .
H33 H -0.7427 -0.6357 0.1726 0.054 Uiso 1 1 calc R U .
C34 C -0.6179(5) -0.4203(5) 0.2138(3) 0.0441(18) Uani 1 1 d . . .
H34 H -0.5886 -0.3654 0.2227 0.053 Uiso 1 1 calc R U .
C35 C -0.6949(5) -0.4504(4) 0.2335(4) 0.051(2) Uani 1 1 d . . .
H35 H -0.7171 -0.4165 0.2563 0.061 Uiso 1 1 calc R U .
C36 C -0.7398(5) -0.5330(5) 0.2187(3) 0.0429(18) Uani 1 1 d . . .
C37 C -0.8176(5) -0.5632(4) 0.2435(3) 0.0382(17) Uani 1 1 d . . .
C38 C -0.2740(5) -0.4824(5) 0.1838(4) 0.051(2) Uani 1 1 d . . .
C39 C -0.2754(5) -0.4978(5) 0.2295(4) 0.051(2) Uani 1 1 d . . .
H39 H -0.3200 -0.4879 0.2484 0.061 Uiso 1 1 calc R U .
C40 C -0.2161(6) -0.5263(5) 0.2489(3) 0.052(2) Uani 1 1 d . . .
H40 H -0.2189 -0.5341 0.2803 0.062 Uiso 1 1 calc R U .
C41 C -0.1502(6) -0.5435(5) 0.2198(3) 0.050(2) Uani 1 1 d . . .
C42 C -0.1461(6) -0.5296(5) 0.1736(3) 0.052(2) Uani 1 1 d . . .
H42 H -0.1026 -0.5410 0.1543 0.063 Uiso 1 1 calc R U .
C43 C -0.2061(6) -0.4989(6) 0.1562(3) 0.057(2) Uani 1 1 d . . .
H43 H -0.2018 -0.4887 0.1254 0.069 Uiso 1 1 calc R U .
C44 C -0.0860(6) -0.5765(5) 0.2383(4) 0.050(2) Uani 1 1 d . . .
C45 C 0.2078(5) 0.0751(5) 0.2701(3) 0.0436(18) Uani 1 1 d . . .
C46 C 0.1270(6) 0.0474(4) 0.2921(3) 0.048(2) Uani 1 1 d . . .
C47 C 0.0959(5) 0.0937(5) 0.3263(3) 0.0424(17) Uani 1 1 d . . .
H47 H 0.1264 0.1484 0.3362 0.051 Uiso 1 1 calc R U .
C48 C 0.0217(5) 0.0648(5) 0.3475(3) 0.0457(19) Uani 1 1 d . . .
H48 H 0.0019 0.0995 0.3711 0.055 Uiso 1 1 calc R U .
C49 C -0.0264(5) -0.0192(5) 0.3337(3) 0.0439(18) Uani 1 1 d . . .
C50 C 0.0083(5) -0.0687(5) 0.3001(3) 0.0475(19) Uani 1 1 d . . .
H50 H -0.0207 -0.1236 0.2912 0.057 Uiso 1 1 calc R U .
C51 C 0.0838(6) -0.0387(5) 0.2797(4) 0.054(2) Uani 1 1 d . . .
H51 H 0.1075 -0.0728 0.2581 0.065 Uiso 1 1 calc R U .
C52 C -0.1128(5) -0.0478(5) 0.3509(3) 0.0454(19) Uani 1 1 d . . .
C53 C -0.1795(5) -0.0111(5) 0.3449(3) 0.049(2) Uani 1 1 d . . .
H53 H -0.1627 0.0333 0.3326 0.059 Uiso 1 1 calc R U .
C54 C -0.2647(5) -0.0357(5) 0.3557(3) 0.0420(18) Uani 1 1 d . . .
C55 C -0.2890(5) -0.1014(5) 0.3755(3) 0.0469(19) Uani 1 1 d . . .
C56 C -0.2281(5) -0.1409(5) 0.3824(3) 0.0477(19) Uani 1 1 d . . .
C57 C -0.1414(5) -0.1125(5) 0.3714(3) 0.0431(18) Uani 1 1 d . . .
C58 C -0.0055(6) -0.1137(7) 0.4092(4) 0.070(3) Uani 1 1 d . . .
H58A H 0.0259 -0.1497 0.4129 0.106 Uiso 1 1 calc R U .
H58B H -0.0209 -0.0900 0.4408 0.106 Uiso 1 1 calc R U .
H58C H 0.0321 -0.0725 0.3965 0.106 Uiso 1 1 calc R U .
C59 C -0.4564(10) -0.1689(11) 0.3557(7) 0.141(7) Uani 1 1 d . . .
H59A H -0.4616 -0.1396 0.3323 0.211 Uiso 1 1 calc R U .
H59B H -0.5057 -0.1730 0.3750 0.211 Uiso 1 1 calc R U .
H59C H -0.4573 -0.2216 0.3382 0.211 Uiso 1 1 calc R U .
C60 C -0.3279(6) 0.0030(5) 0.3422(3) 0.0475(19) Uani 1 1 d . . .
C61 C -0.3241(5) 0.0186(5) 0.2959(3) 0.049(2) Uani 1 1 d . . .
H61 H -0.2811 0.0067 0.2764 0.059 Uiso 1 1 calc R U .
C62 C -0.3834(5) 0.0518(5) 0.2783(3) 0.051(2) Uani 1 1 d . . .
H62 H -0.3809 0.0597 0.2468 0.062 Uiso 1 1 calc R U .
C63 C -0.4468(5) 0.0732(5) 0.3079(3) 0.050(2) Uani 1 1 d . . .
C64 C -0.4482(6) 0.0570(6) 0.3547(3) 0.058(2) Uani 1 1 d . . .
H64 H -0.4905 0.0686 0.3748 0.070 Uiso 1 1 calc R U .
C65 C -0.3886(6) 0.0247(6) 0.3713(3) 0.058(2) Uani 1 1 d . . .
H65 H -0.3898 0.0174 0.4029 0.070 Uiso 1 1 calc R U .
C66 C -0.2909(8) -0.2980(6) 0.2847(4) 0.075(3) Uani 1 1 d . . .
H66A H -0.3211 -0.3043 0.2529 0.113 Uiso 1 1 calc R U .
H66B H -0.2765 -0.3454 0.2845 0.113 Uiso 1 1 calc R U .
H66C H -0.2367 -0.2530 0.2916 0.113 Uiso 1 1 calc R U .
C67 C -0.1887(11) -0.0955(10) 0.5094(9) 0.162(9) Uani 1 1 d . . .
H67A H -0.2340 -0.0803 0.4945 0.243 Uiso 1 1 calc R U .
H67B H -0.1376 -0.0488 0.5238 0.243 Uiso 1 1 calc R U .
H67C H -0.2121 -0.1200 0.5348 0.243 Uiso 1 1 calc R U .
C68 C -0.2590(5) -0.2157(5) 0.3985(3) 0.0455(18) Uani 1 1 d . . .
C69 C -0.3145(5) -0.2863(5) 0.3673(3) 0.048(2) Uani 1 1 d . . .
C70 C -0.3401(5) -0.3584(5) 0.3797(3) 0.052(2) Uani 1 1 d . . .
C71 C -0.3049(6) -0.3557(6) 0.4281(3) 0.060(3) Uani 1 1 d . . .
H71 H -0.3214 -0.4023 0.4383 0.073 Uiso 1 1 calc R U .
C72 C -0.2463(5) -0.2855(5) 0.4605(3) 0.047(2) Uani 1 1 d . . .
C73 C -0.2234(6) -0.2153(5) 0.4457(3) 0.054(2) Uani 1 1 d . . .
C74 C -0.2133(6) -0.2901(5) 0.5106(3) 0.052(2) Uani 1 1 d . . .
C75 C -0.1303(9) -0.2893(13) 0.5206(5) 0.144(8) Uani 1 1 d . . .
H75 H -0.0904 -0.2804 0.4974 0.173 Uiso 1 1 calc R U .
C76 C -0.1003(9) -0.3014(12) 0.5644(5) 0.139(8) Uani 1 1 d . . .
H76 H -0.0432 -0.3050 0.5691 0.167 Uiso 1 1 calc R U .
C77 C -0.1558(6) -0.3078(5) 0.6002(3) 0.0437(18) Uani 1 1 d . . .
C78 C -0.2343(7) -0.2964(10) 0.5931(4) 0.099(5) Uani 1 1 d . . .
H78 H -0.2696 -0.2936 0.6188 0.119 Uiso 1 1 calc R U .
C79 C -0.2647(9) -0.2887(10) 0.5475(4) 0.103(5) Uani 1 1 d . . .
H79 H -0.3205 -0.2826 0.5429 0.124 Uiso 1 1 calc R U .
C80 C -0.1274(5) -0.3200(5) 0.6477(3) 0.051(2) Uani 1 1 d . . .
C81 C -0.4005(6) -0.4336(5) 0.3490(3) 0.055(2) Uani 1 1 d . . .
C82 C -0.4836(6) -0.4393(5) 0.3247(4) 0.065(3) Uani 1 1 d . . .
H82 H -0.4983 -0.3936 0.3252 0.078 Uiso 1 1 calc R U .
C83 C -0.5426(6) -0.5146(5) 0.3000(4) 0.067(3) Uani 1 1 d . . .
H83 H -0.5954 -0.5174 0.2828 0.080 Uiso 1 1 calc R U .
C84 C -0.5285(5) -0.5834(5) 0.2994(3) 0.049(2) Uani 1 1 d . . .
C85 C -0.4416(6) -0.5788(6) 0.3209(4) 0.059(2) Uani 1 1 d . . .
H85 H -0.4256 -0.6246 0.3176 0.071 Uiso 1 1 calc R U .
C86 C -0.3830(5) -0.5043(5) 0.3465(3) 0.057(2) Uani 1 1 d . . .
H86 H -0.3292 -0.5015 0.3628 0.068 Uiso 1 1 calc R U .
C87 C -0.5938(5) -0.6662(5) 0.2746(3) 0.0452(19) Uani 1 1 d . . .
C88 C -0.5090(6) 0.1052(5) 0.2892(3) 0.051(2) Uani 1 1 d . . .
C90 C -0.715(2) -0.3872(15) -0.0218(12) 0.224(16) Uani 1 1 d . . .
H90 H -0.7561 -0.3633 -0.0084 0.269 Uiso 1 1 calc R U .
C91 C -0.6215(16) -0.2456(14) -0.0125(13) 0.238(15) Uani 1 1 d . . .
H91A H -0.5947 -0.2219 -0.0375 0.357 Uiso 1 1 calc R U .
H91B H -0.5796 -0.2264 0.0170 0.357 Uiso 1 1 calc R U .
H91C H -0.6744 -0.2315 -0.0053 0.357 Uiso 1 1 calc R U .
C92 C -0.5881(16) -0.3668(14) -0.0550(9) 0.207(14) Uani 1 1 d . . .
H92A H -0.6193 -0.4190 -0.0767 0.310 Uiso 1 1 calc R U .
H92B H -0.5455 -0.3707 -0.0313 0.310 Uiso 1 1 calc R U .
H92C H -0.5573 -0.3324 -0.0742 0.310 Uiso 1 1 calc R U .
C93 C 0.5877(14) 0.1509(15) 0.1454(8) 0.137(6) Uani 1 1 d . . .
H93 H 0.5323 0.1332 0.1567 0.165 Uiso 1 1 calc R U .
C94 C 0.5992(19) 0.2635(15) 0.1911(11) 0.250(18) Uani 1 1 d . . .
H94A H 0.6215 0.3194 0.1930 0.374 Uiso 1 1 calc R U .
H94B H 0.5999 0.2567 0.2239 0.374 Uiso 1 1 calc R U .
H94C H 0.5390 0.2409 0.1746 0.374 Uiso 1 1 calc R U .
C95 C 0.7302(10) 0.2553(8) 0.1420(9) 0.163(9) Uani 1 1 d . . .
H95A H 0.7736 0.3022 0.1636 0.244 Uiso 1 1 calc R U .
H95B H 0.7140 0.2666 0.1120 0.244 Uiso 1 1 calc R U .
H95C H 0.7552 0.2127 0.1343 0.244 Uiso 1 1 calc R U .
N1 N 0.0388(6) -0.0294(5) 0.1311(3) 0.070(2) Uani 1 1 d . . .
N2 N -0.6469(13) -0.3367(10) -0.0313(6) 0.143(6) Uani 1 1 d . . .
N3 N 0.6460(12) 0.2303(9) 0.1682(7) 0.142(6) Uani 1 1 d . . .
O1 O 0.0250(3) 0.1925(3) 0.2477(3) 0.0556(16) Uani 1 1 d . . .
O2 O -0.0835(4) 0.2447(3) 0.2473(2) 0.0540(15) Uani 1 1 d . . .
O3 O -0.0786(4) -0.5747(4) 0.2847(2) 0.0547(14) Uani 1 1 d . . .
O4 O -0.0354(4) -0.6025(4) 0.2110(2) 0.0571(16) Uani 1 1 d . . .
O5 O -0.8503(4) -0.5245(3) 0.2764(2) 0.0488(13) Uani 1 1 d . . .
O6 O -0.8560(3) -0.6453(3) 0.22952(19) 0.0423(13) Uani 1 1 d . . .
O7 O 0.2354(3) 0.1568(3) 0.2741(2) 0.0455(13) Uani 1 1 d . . .
O8 O 0.2540(4) 0.0371(4) 0.2482(2) 0.0559(15) Uani 1 1 d . . .
O9 O -0.2800(4) -0.2111(3) -0.1753(2) 0.0475(13) Uani 1 1 d . . .
O10 O -0.3647(4) -0.1324(4) -0.1601(2) 0.0558(15) Uani 1 1 d . . .
O11 O -0.6757(3) -0.6703(3) 0.26597(19) 0.0438(12) Uani 1 1 d . . .
O12 O -0.5612(4) -0.7225(3) 0.2649(3) 0.0600(17) Uani 1 1 d . . .
O13 O -0.5146(4) 0.1026(4) 0.2431(2) 0.0581(16) Uani 1 1 d . . .
O14 O -0.5634(4) 0.1322(4) 0.3152(2) 0.0594(16) Uani 1 1 d . . .
O15 O -0.0637(5) -0.3476(4) 0.6488(2) 0.0666(18) Uani 1 1 d . . .
O16 O -0.1677(4) -0.3015(4) 0.6838(2) 0.0587(16) Uani 1 1 d . . .
O17 O 0.1178(4) 0.0908(4) 0.1843(3) 0.0609(16) Uani 1 1 d . . .
O18 O 0.1001(4) 0.2239(4) 0.1502(2) 0.0594(16) Uani 1 1 d . . .
O20 O -0.5243(4) -0.3379(3) 0.1357(2) 0.0479(13) Uani 1 1 d . . .
O21 O -0.2264(4) -0.3517(3) 0.1365(2) 0.0527(15) Uani 1 1 d . . .
O22 O -0.4016(4) -0.3502(3) 0.0314(2) 0.0536(14) Uani 1 1 d . . .
O23 O -0.2969(4) -0.1973(3) 0.2010(2) 0.0489(14) Uani 1 1 d . . .
O24 O -0.3473(4) -0.2848(4) 0.3216(2) 0.0580(17) Uani 1 1 d . . .
O25 O -0.1647(4) -0.1457(4) 0.4760(2) 0.0642(18) Uani 1 1 d . . .
O26 O -0.3766(4) -0.1295(4) 0.3867(3) 0.0609(17) Uani 1 1 d . . .
O27 O -0.0846(4) -0.1562(3) 0.3758(2) 0.0531(15) Uani 1 1 d . . .
O30 O 0.6103(10) 0.1017(10) 0.1087(8) 0.207(8) Uani 1 1 d . . .
O31 O -0.7400(12) -0.4569(9) -0.0255(6) 0.182(6) Uani 1 1 d . . .
Nd1 Nd 0.17786(3) 0.23449(2) 0.23224(2) 0.03810(15) Uani 1 1 d . . .
Nd2 Nd -0.63065(4) 0.14893(3) 0.24110(2) 0.0494(3) Uani 0.323(11) 1 d . . P
Cd2 Cd -0.63065(4) 0.14893(3) 0.24110(2) 0.0494(3) Uani 0.677(11) 1 d . . P
Nd3 Nd 0.02574(4) 0.36105(3) 0.27778(2) 0.0485(2) Uani 0.350(11) 1 d . . P
Cd3 Cd 0.02574(4) 0.36105(3) 0.27778(2) 0.0485(2) Uani 0.650(11) 1 d . . P
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'
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'
Nd Nd -0.1943 3.0179 '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'
Cd Cd -0.8075 1.2024 '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
O1 C1 O2 123.4(7) . .
O1 C1 C2 119.0(6) . .
O2 C1 C2 117.4(6) . .
O1 C1 Nd3 79.2(4) . .
O2 C1 Nd3 44.2(3) . .
C2 C1 Nd3 161.6(5) . .
O17 C1S N1 128.0(10) . .
O17 C1S H1S 116.0 . .
N1 C1S H1S 116.0 . .
C3 C2 C7 119.8(7) . .
C3 C2 C1 121.5(7) . .
C7 C2 C1 118.6(6) . .
N1 C2S H2SA 109.5 . .
N1 C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1 C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C2 C3 C4 121.1(8) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
N1 C3S H3SA 109.4 . .
N1 C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1 C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
C5 C4 C3 120.4(7) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 118.5(7) . .
C4 C5 C8 120.3(7) . .
C6 C5 C8 120.3(8) . .
C5 C6 C7 121.4(7) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C2 C7 C6 118.6(7) . .
C2 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C9 C8 C13 117.3(7) . .
C9 C8 C5 118.3(7) . .
C13 C8 C5 124.2(7) . .
C10 C9 C8 122.3(7) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 119.7(7) . .
C9 C10 C14 117.8(7) . .
C11 C10 C14 122.4(7) . .
O22 C11 C10 119.3(7) . .
O22 C11 C12 122.3(7) . .
C10 C11 C12 118.3(7) . .
C13 C12 C11 119.2(7) . .
C13 C12 C25 120.5(7) . .
C11 C12 C25 120.2(7) . .
C12 C13 C8 123.2(7) . .
C12 C13 O23 117.6(6) . .
C8 C13 O23 119.3(7) . .
C15 C14 C19 117.9(7) . .
C15 C14 C10 120.9(7) . .
C19 C14 C10 120.7(7) . .
C16 C15 C14 121.1(8) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 121.4(7) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 118.5(7) . .
C18 C17 C20 121.4(7) . .
C16 C17 C20 120.1(7) . .
C17 C18 C19 120.5(8) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C14 120.5(7) . .
C18 C19 H19 119.7 . .
C14 C19 H19 119.7 . .
O10 C20 O9 122.4(8) . .
O10 C20 C17 121.2(7) . .
O9 C20 C17 116.4(8) . .
O10 C20 Nd2 45.3(4) . 2_455
O9 C20 Nd2 78.0(4) . 2_455
C17 C20 Nd2 162.9(6) . 2_455
O22 C21 H21A 109.5 . .
O22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O23 C22 H22A 109.5 . .
O23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O20 C23 H23A 109.5 . .
O20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O21 C24 H24A 109.5 . .
O21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 120.4(7) . .
C26 C25 C12 119.8(7) . .
C30 C25 C12 119.6(7) . .
C25 C26 O20 118.9(6) . .
C25 C26 C27 119.8(7) . .
O20 C26 C27 121.2(7) . .
C28 C27 C26 118.5(7) . .
C28 C27 C31 118.7(7) . .
C26 C27 C31 122.5(7) . .
C27 C28 C29 124.2(7) . .
C27 C28 H28 117.9 . .
C29 C28 H28 117.9 . .
C30 C29 C28 116.7(7) . .
C30 C29 C38 123.7(7) . .
C28 C29 C38 119.3(7) . .
O21 C30 C29 120.7(7) . .
O21 C30 C25 118.8(6) . .
C29 C30 C25 120.5(7) . .
C32 C31 C34 120.0(7) . .
C32 C31 C27 118.1(7) . .
C34 C31 C27 121.6(7) . .
C31 C32 C33 117.9(7) . .
C31 C32 H32 121.0 . .
C33 C32 H32 121.0 . .
C36 C33 C32 121.6(7) . .
C36 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C31 121.0(7) . .
C35 C34 H34 119.5 . .
C31 C34 H34 119.5 . .
C34 C35 C36 118.9(8) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
C33 C36 C35 120.4(7) . .
C33 C36 C37 122.5(7) . .
C35 C36 C37 117.1(8) . .
O5 C37 O6 117.3(6) . .
O5 C37 C36 128.1(7) . .
O6 C37 C36 114.5(7) . .
O5 C37 Nd3 59.5(4) . 1_445
O6 C37 Nd3 58.2(3) . 1_445
C36 C37 Nd3 171.5(6) . 1_445
C39 C38 C43 116.0(7) . .
C39 C38 C29 120.6(8) . .
C43 C38 C29 123.3(7) . .
C40 C39 C38 124.4(8) . .
C40 C39 H39 117.8 . .
C38 C39 H39 117.8 . .
C39 C40 C41 117.9(8) . .
C39 C40 H40 121.0 . .
C41 C40 H40 121.0 . .
C42 C41 C40 119.9(8) . .
C42 C41 C44 119.9(8) . .
C40 C41 C44 120.2(8) . .
C43 C42 C41 120.0(9) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C38 121.7(8) . .
C42 C43 H43 119.1 . .
C38 C43 H43 119.1 . .
O4 C44 O3 119.1(8) . .
O4 C44 C41 121.6(8) . .
O3 C44 C41 119.2(8) . .
O4 C44 Cd3 62.2(4) . 1_545
O3 C44 Cd3 57.1(4) . 1_545
C41 C44 Cd3 176.0(7) . 1_545
O4 C44 Nd3 62.2(4) . 1_545
O3 C44 Nd3 57.1(4) . 1_545
C41 C44 Nd3 176.0(7) . 1_545
Cd3 C44 Nd3 0.0 1_545 1_545
O8 C45 O7 116.7(7) . .
O8 C45 C46 129.5(7) . .
O7 C45 C46 113.8(7) . .
O8 C45 Cd2 57.8(4) . 1_655
O7 C45 Cd2 59.4(3) . 1_655
C46 C45 Cd2 170.9(6) . 1_655
O8 C45 Nd2 57.8(4) . 1_655
O7 C45 Nd2 59.4(3) . 1_655
C46 C45 Nd2 170.9(6) . 1_655
Cd2 C45 Nd2 0.0 1_655 1_655
C47 C46 C45 124.7(7) . .
C47 C46 C51 118.6(8) . .
C45 C46 C51 116.2(8) . .
C46 C47 C48 122.9(8) . .
C46 C47 H47 118.5 . .
C48 C47 H47 118.6 . .
C47 C48 C49 120.0(8) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C50 C49 C48 117.6(7) . .
C50 C49 C52 122.9(7) . .
C48 C49 C52 119.2(8) . .
C51 C50 C49 121.5(8) . .
C51 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
C50 C51 C46 119.1(8) . .
C50 C51 H51 120.5 . .
C46 C51 H51 120.5 . .
C57 C52 C53 114.4(7) . .
C57 C52 C49 126.1(7) . .
C53 C52 C49 119.5(6) . .
C54 C53 C52 125.5(7) . .
C54 C53 H53 117.2 . .
C52 C53 H53 117.2 . .
C53 C54 C55 117.0(7) . .
C53 C54 C60 118.7(7) . .
C55 C54 C60 124.1(7) . .
O26 C55 C54 119.1(7) . .
O26 C55 C56 119.8(7) . .
C54 C55 C56 121.1(7) . .
C57 C56 C55 119.5(7) . .
C57 C56 C68 120.8(7) . .
C55 C56 C68 119.7(7) . .
C56 C57 O27 117.7(6) . .
C56 C57 C52 122.4(7) . .
O27 C57 C52 119.5(7) . .
O27 C58 H58A 109.5 . .
O27 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O27 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O26 C59 H59A 109.5 . .
O26 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O26 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C65 C60 C61 118.2(7) . .
C65 C60 C54 125.2(7) . .
C61 C60 C54 116.5(7) . .
C60 C61 C62 121.5(8) . .
C60 C61 H61 119.3 . .
C62 C61 H61 119.3 . .
C61 C62 C63 120.4(8) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C62 C63 C64 116.4(8) . .
C62 C63 C88 120.3(8) . .
C64 C63 C88 123.2(8) . .
C65 C64 C63 122.0(8) . .
C65 C64 H64 119.0 . .
C63 C64 H64 119.0 . .
C60 C65 C64 121.3(8) . .
C60 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
O24 C66 H66A 109.5 . .
O24 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O24 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O25 C67 H67A 109.4 . .
O25 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O25 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 C73 119.2(7) . .
C69 C68 C56 121.8(7) . .
C73 C68 C56 118.8(7) . .
C68 C69 O24 117.8(7) . .
C68 C69 C70 123.6(7) . .
O24 C69 C70 118.6(7) . .
C69 C70 C71 115.9(7) . .
C69 C70 C81 125.8(7) . .
C71 C70 C81 118.2(7) . .
C72 C71 C70 122.3(7) . .
C72 C71 H71 118.8 . .
C70 C71 H71 118.8 . .
C73 C72 C71 118.8(7) . .
C73 C72 C74 123.7(7) . .
C71 C72 C74 117.5(7) . .
O25 C73 C72 120.6(7) . .
O25 C73 C68 119.2(7) . .
C72 C73 C68 120.1(7) . .
C75 C74 C79 117.7(9) . .
C75 C74 C72 121.2(9) . .
C79 C74 C72 120.8(8) . .
C74 C75 C76 122.7(11) . .
C74 C75 H75 118.7 . .
C76 C75 H75 118.7 . .
C77 C76 C75 118.9(10) . .
C77 C76 H76 120.6 . .
C75 C76 H76 120.5 . .
C78 C77 C76 118.1(8) . .
C78 C77 C80 120.3(8) . .
C76 C77 C80 121.4(8) . .
C77 C78 C79 121.4(9) . .
C77 C78 H78 119.3 . .
C79 C78 H78 119.3 . .
C74 C79 C78 120.0(10) . .
C74 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
O16 C80 O15 124.7(7) . .
O16 C80 C77 117.7(7) . .
O15 C80 C77 117.6(8) . .
O16 C80 Nd3 81.7(4) . 2_556
O15 C80 Nd3 43.0(4) . 2_556
C77 C80 Nd3 160.6(7) . 2_556
C86 C81 C82 117.5(8) . .
C86 C81 C70 120.4(7) . .
C82 C81 C70 121.7(8) . .
C83 C82 C81 118.6(8) . .
C83 C82 H82 120.7 . .
C81 C82 H82 120.7 . .
C84 C83 C82 124.4(8) . .
C84 C83 H83 117.8 . .
C82 C83 H83 117.8 . .
C83 C84 C85 117.6(8) . .
C83 C84 C87 125.2(7) . .
C85 C84 C87 117.0(7) . .
C86 C85 C84 118.1(9) . .
C86 C85 H85 120.9 . .
C84 C85 H85 120.9 . .
C85 C86 C81 123.1(8) . .
C85 C86 H86 118.4 . .
C81 C86 H86 118.4 . .
O12 C87 O11 127.9(7) . .
O12 C87 C84 116.3(7) . .
O11 C87 C84 115.7(8) . .
O14 C88 O13 117.6(8) . .
O14 C88 C63 123.9(8) . .
O13 C88 C63 118.4(8) . .
O14 C88 Nd2 62.9(4) . .
O13 C88 Nd2 54.7(4) . .
C63 C88 Nd2 171.6(7) . .
O31 C90 N2 137(3) . .
O31 C90 H90 111.5 . .
N2 C90 H90 111.5 . .
N2 C91 H91A 109.4 . .
N2 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
N2 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
N2 C92 H92A 111.1 . .
N2 C92 H92B 110.8 . .
H92A C92 H92B 108.0 . .
N2 C92 H92C 111.0 . .
H92A C92 H92C 107.9 . .
H92B C92 H92C 107.9 . .
O30 C93 N3 121.7(19) . .
O30 C93 H93 119.1 . .
N3 C93 H93 119.1 . .
N3 C94 H94A 110.5 . .
N3 C94 H94B 110.7 . .
H94A C94 H94B 108.5 . .
N3 C94 H94C 110.2 . .
H94A C94 H94C 108.5 . .
H94B C94 H94C 108.4 . .
N3 C95 H95A 109.5 . .
N3 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N3 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C1S N1 C3S 123.5(10) . .
C1S N1 C2S 121.6(10) . .
C3S N1 C2S 114.9(10) . .
C90 N2 C92 116(2) . .
C90 N2 C91 126(2) . .
C92 N2 C91 118(2) . .
C94 N3 C93 105(2) . .
C94 N3 C95 136.0(18) . .
C93 N3 C95 113.7(15) . .
C1 O1 Nd1 153.7(6) . .
C1 O2 Nd3 112.5(5) . .
C44 O3 Cd3 94.5(5) . 1_545
C44 O3 Nd3 94.5(5) . 1_545
Cd3 O3 Nd3 0.0 1_545 1_545
C44 O4 Cd3 90.6(5) . 1_545
C44 O4 Nd3 90.6(5) . 1_545
Cd3 O4 Nd3 0.0 1_545 1_545
C37 O5 Cd3 93.9(4) . 1_445
C37 O5 Nd3 93.9(4) . 1_445
Cd3 O5 Nd3 0.0 1_445 1_445
C37 O6 Cd3 91.9(4) . 1_445
C37 O6 Nd3 91.9(4) . 1_445
Cd3 O6 Nd3 0.0 1_445 1_445
C37 O6 Nd1 140.9(4) . 1_445
Cd3 O6 Nd1 107.29(18) 1_445 1_445
Nd3 O6 Nd1 107.29(18) 1_445 1_445
C45 O7 Cd2 90.2(4) . 1_655
C45 O7 Nd2 90.2(4) . 1_655
Cd2 O7 Nd2 0.0 1_655 1_655
C45 O7 Nd1 132.0(5) . .
Cd2 O7 Nd1 106.85(18) 1_655 .
Nd2 O7 Nd1 106.85(18) 1_655 .
C45 O8 Cd2 95.7(5) . 1_655
C45 O8 Nd2 95.7(5) . 1_655
Cd2 O8 Nd2 0.0 1_655 1_655
C20 O9 Nd1 160.7(5) . 2
C20 O9 Nd2 76.1(5) . 2_455
Nd1 O9 Nd2 92.27(17) 2 2_455
C20 O10 Cd2 111.4(5) . 2_455
C20 O10 Nd2 111.4(5) . 2_455
Cd2 O10 Nd2 0.0 2_455 2_455
C87 O11 Nd1 141.4(5) . 1_445
C87 O12 Cd2 129.0(5) . 1_545
C87 O12 Nd2 129.0(5) . 1_545
Cd2 O12 Nd2 0.0 1_545 1_545
C88 O13 Nd2 97.6(5) . .
C88 O14 Nd2 89.1(5) . .
C80 O15 Cd3 114.2(6) . 2_556
C80 O15 Nd3 114.2(6) . 2_556
Cd3 O15 Nd3 0.0 2_556 2_556
C80 O16 Nd1 154.7(5) . 2_556
C1S O17 Nd1 138.9(6) . .
C26 O20 C23 114.8(7) . .
C30 O21 C24 117.6(7) . .
C11 O22 C21 120.3(8) . .
C13 O23 C22 112.2(6) . .
C69 O24 C66 113.3(7) . .
C67 O25 C73 123.9(10) . .
C59 O26 C55 130.2(10) . .
C57 O27 C58 115.0(7) . .
O9 Nd1 O1 144.8(2) 2 .
O9 Nd1 O7 84.38(17) 2 .
O1 Nd1 O7 99.62(19) . .
O9 Nd1 O16 143.55(19) 2 2_556
O1 Nd1 O16 71.0(2) . 2_556
O7 Nd1 O16 81.2(2) . 2_556
O9 Nd1 O11 71.76(19) 2 1_665
O1 Nd1 O11 143.5(2) . 1_665
O7 Nd1 O11 80.48(17) . 1_665
O16 Nd1 O11 72.92(19) 2_556 1_665
O9 Nd1 O6 110.24(17) 2 1_665
O1 Nd1 O6 81.90(17) . 1_665
O7 Nd1 O6 152.56(19) . 1_665
O16 Nd1 O6 73.3(2) 2_556 1_665
O11 Nd1 O6 82.36(17) 1_665 1_665
O9 Nd1 O17 72.8(2) 2 .
O1 Nd1 O17 75.6(2) . .
O7 Nd1 O17 70.7(2) . .
O16 Nd1 O17 131.5(2) 2_556 .
O11 Nd1 O17 135.9(2) 1_665 .
O6 Nd1 O17 135.01(19) 1_665 .
O9 Nd1 O18 75.77(19) 2 .
O1 Nd1 O18 79.7(2) . .
O7 Nd1 O18 140.8(2) . .
O16 Nd1 O18 132.9(2) 2_556 .
O11 Nd1 O18 122.89(19) 1_665 .
O6 Nd1 O18 66.64(19) 1_665 .
O17 Nd1 O18 71.2(2) . .
O9 Nd1 Nd2 49.63(12) 2 1_655
O1 Nd1 Nd2 132.96(14) . 1_655
O7 Nd1 Nd2 36.27(12) . 1_655
O16 Nd1 Nd2 105.33(14) 2_556 1_655
O11 Nd1 Nd2 63.43(13) 1_665 1_655
O6 Nd1 Nd2 143.73(11) 1_665 1_655
O17 Nd1 Nd2 73.73(14) . 1_655
O18 Nd1 Nd2 121.52(14) . 1_655
O9 Nd1 Nd3 145.31(12) 2 .
O1 Nd1 Nd3 50.53(13) . .
O7 Nd1 Nd3 128.87(13) . .
O16 Nd1 Nd3 52.09(14) 2_556 .
O11 Nd1 Nd3 101.15(14) 1_665 .
O6 Nd1 Nd3 35.71(11) 1_665 .
O17 Nd1 Nd3 122.93(14) . .
O18 Nd1 Nd3 80.85(14) . .
Nd2 Nd1 Nd3 156.995(17) 1_655 .
O12 Nd2 O10 98.1(2) 1_565 2_455
O12 Nd2 O13 100.8(2) 1_565 .
O10 Nd2 O13 92.2(2) 2_455 .
O12 Nd2 O8 149.7(3) 1_565 1_455
O10 Nd2 O8 103.5(2) 2_455 1_455
O13 Nd2 O8 99.4(2) . 1_455
O12 Nd2 O7 94.9(2) 1_565 1_455
O10 Nd2 O7 114.9(2) 2_455 1_455
O13 Nd2 O7 146.45(19) . 1_455
O8 Nd2 O7 56.8(2) 1_455 1_455
O12 Nd2 O14 91.1(2) 1_565 .
O10 Nd2 O14 147.8(2) 2_455 .
O13 Nd2 O14 55.7(2) . .
O8 Nd2 O14 81.8(2) 1_455 .
O7 Nd2 O14 94.9(2) 1_455 .
O12 Nd2 C88 97.2(2) 1_565 .
O10 Nd2 C88 119.9(2) 2_455 .
O13 Nd2 C88 27.8(2) . .
O8 Nd2 C88 90.3(2) 1_455 .
O7 Nd2 C88 121.2(2) 1_455 .
O14 Nd2 C88 28.0(2) . .
O12 Nd2 C45 124.0(3) 1_565 1_455
O10 Nd2 C45 113.5(2) 2_455 1_455
O13 Nd2 C45 121.6(2) . 1_455
O8 Nd2 C45 26.5(2) 1_455 1_455
O7 Nd2 C45 30.4(2) 1_455 1_455
O14 Nd2 C45 85.5(2) . 1_455
C88 Nd2 C45 104.4(2) . 1_455
O12 Nd2 C20 85.3(2) 1_565 2_455
O10 Nd2 C20 23.3(2) 2_455 2_455
O13 Nd2 C20 113.7(2) . 2_455
O8 Nd2 C20 106.8(2) 1_455 2_455
O7 Nd2 C20 96.8(2) 1_455 2_455
O14 Nd2 C20 168.0(2) . 2_455
C88 Nd2 C20 141.3(3) . 2_455
C45 Nd2 C20 105.9(2) 1_455 2_455
O12 Nd2 O9 76.1(2) 1_565 2_455
O10 Nd2 O9 49.01(19) 2_455 2_455
O13 Nd2 O9 138.84(19) . 2_455
O8 Nd2 O9 102.52(18) 1_455 2_455
O7 Nd2 O9 73.69(17) 1_455 2_455
O14 Nd2 O9 161.77(19) . 2_455
C88 Nd2 O9 164.5(2) . 2_455
C45 Nd2 O9 90.8(2) 1_455 2_455
C20 Nd2 O9 25.95(19) 2_455 2_455
O12 Nd2 Nd1 77.46(17) 1_565 1_455
O10 Nd2 Nd1 85.30(15) 2_455 1_455
O13 Nd2 Nd1 176.66(15) . 1_455
O8 Nd2 Nd1 83.36(15) 1_455 1_455
O7 Nd2 Nd1 36.87(12) 1_455 1_455
O14 Nd2 Nd1 126.91(15) . 1_455
C88 Nd2 Nd1 154.8(2) . 1_455
C45 Nd2 Nd1 61.50(17) 1_455 1_455
C20 Nd2 Nd1 63.41(16) 2_455 1_455
O9 Nd2 Nd1 38.10(11) 2_455 1_455
O15 Nd3 O2 99.6(2) 2_556 .
O15 Nd3 O3 109.5(2) 2_556 1_565
O2 Nd3 O3 89.5(2) . 1_565
O15 Nd3 O6 108.0(2) 2_556 1_665
O2 Nd3 O6 105.8(2) . 1_665
O3 Nd3 O6 136.25(19) 1_565 1_665
O15 Nd3 O5 99.6(2) 2_556 1_665
O2 Nd3 O5 157.3(2) . 1_665
O3 Nd3 O5 95.6(2) 1_565 1_665
O6 Nd3 O5 56.3(2) 1_665 1_665
O15 Nd3 O4 164.8(2) 2_556 1_565
O2 Nd3 O4 83.8(2) . 1_565
O3 Nd3 O4 55.6(2) 1_565 1_565
O6 Nd3 O4 85.03(19) 1_665 1_565
O5 Nd3 O4 80.9(2) 1_665 1_565
O15 Nd3 C44 137.9(3) 2_556 1_565
O2 Nd3 C44 84.8(2) . 1_565
O3 Nd3 C44 28.4(2) 1_565 1_565
O6 Nd3 C44 111.0(2) 1_665 1_565
O5 Nd3 C44 89.2(2) 1_665 1_565
O4 Nd3 C44 27.2(2) 1_565 1_565
O15 Nd3 C37 107.4(2) 2_556 1_665
O2 Nd3 C37 133.3(2) . 1_665
O3 Nd3 C37 115.0(2) 1_565 1_665
O6 Nd3 C37 29.8(2) 1_665 1_665
O5 Nd3 C37 26.6(2) 1_665 1_665
O4 Nd3 C37 79.8(2) 1_565 1_665
C44 Nd3 C37 98.7(2) 1_565 1_665
O15 Nd3 C1 89.4(2) 2_556 .
O2 Nd3 C1 23.3(2) . .
O3 Nd3 C1 112.7(2) 1_565 .
O6 Nd3 C1 89.4(2) 1_665 .
O5 Nd3 C1 145.7(2) 1_665 .
O4 Nd3 C1 98.8(2) 1_565 .
C44 Nd3 C1 106.2(2) 1_565 .
C37 Nd3 C1 119.2(2) 1_665 .
O15 Nd3 C80 22.7(3) 2_556 2_556
O2 Nd3 C80 100.3(2) . 2_556
O3 Nd3 C80 132.0(2) 1_565 2_556
O6 Nd3 C80 86.1(2) 1_665 2_556
O5 Nd3 C80 92.7(2) 1_665 2_556
O4 Nd3 C80 170.9(2) 1_565 2_556
C44 Nd3 C80 160.3(3) 1_565 2_556
C37 Nd3 C80 91.6(2) 1_665 2_556
C1 Nd3 C80 82.9(2) . 2_556
O15 Nd3 Nd1 83.66(18) 2_556 .
O2 Nd3 Nd1 83.11(16) . .
O3 Nd3 Nd1 165.92(16) 1_565 .
O6 Nd3 Nd1 37.00(12) 1_665 .
O5 Nd3 Nd1 86.92(14) 1_665 .
O4 Nd3 Nd1 111.46(15) 1_565 .
C44 Nd3 Nd1 138.2(2) 1_565 .
C37 Nd3 Nd1 63.48(15) 1_665 .
C1 Nd3 Nd1 61.00(14) . .
C80 Nd3 Nd1 61.5(2) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.240(9) .
C1 O2 1.262(9) .
C1 C2 1.491(10) .
C1 Nd3 2.951(7) .
C1S O17 1.224(11) .
C1S N1 1.304(12) .
C1S H1S 0.9300 .
C2 C3 1.372(10) .
C2 C7 1.402(10) .
C2S N1 1.474(15) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3 C4 1.392(11) .
C3 H3 0.9300 .
C3S N1 1.448(17) .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
C4 C5 1.386(11) .
C4 H4 0.9300 .
C5 C6 1.395(11) .
C5 C8 1.480(11) .
C6 C7 1.403(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.385(10) .
C8 C13 1.391(10) .
C9 C10 1.371(11) .
C9 H9 0.9300 .
C10 C11 1.411(10) .
C10 C14 1.484(10) .
C11 O22 1.372(10) .
C11 C12 1.426(11) .
C12 C13 1.352(11) .
C12 C25 1.504(10) .
C13 O23 1.407(9) .
C14 C15 1.387(10) .
C14 C19 1.401(12) .
C15 C16 1.361(11) .
C15 H15 0.9300 .
C16 C17 1.398(12) .
C16 H16 0.9300 .
C17 C18 1.368(10) .
C17 C20 1.469(11) .
C18 C19 1.400(11) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O10 1.232(10) .
C20 O9 1.307(9) .
C20 Nd2 2.899(9) 2_455
C21 O22 1.378(11) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O23 1.444(11) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O20 1.401(11) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O21 1.413(10) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.380(11) .
C25 C30 1.408(10) .
C26 O20 1.382(9) .
C26 C27 1.402(10) .
C27 C28 1.360(11) .
C27 C31 1.506(10) .
C28 C29 1.397(11) .
C28 H28 0.9300 .
C29 C30 1.393(11) .
C29 C38 1.488(10) .
C30 O21 1.389(9) .
C31 C32 1.394(11) .
C31 C34 1.396(12) .
C32 C33 1.401(10) .
C32 H32 0.9300 .
C33 C36 1.354(12) .
C33 H33 0.9300 .
C34 C35 1.369(11) .
C34 H34 0.9300 .
C35 C36 1.401(10) .
C35 H35 0.9300 .
C36 C37 1.461(10) .
C37 O5 1.245(9) .
C37 O6 1.380(8) .
C37 Nd3 2.774(7) 1_445
C38 C39 1.380(12) .
C38 C43 1.407(12) .
C39 C40 1.359(11) .
C39 H39 0.9300 .
C40 C41 1.408(12) .
C40 H40 0.9300 .
C41 C42 1.382(12) .
C41 C44 1.467(12) .
C42 C43 1.372(11) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O4 1.242(10) .
C44 O3 1.296(11) .
C44 Cd3 2.715(8) 1_545
C44 Nd3 2.715(8) 1_545
C45 O8 1.234(10) .
C45 O7 1.394(9) .
C45 C46 1.443(11) .
C45 Cd2 2.752(8) 1_655
C45 Nd2 2.752(8) 1_655
C46 C47 1.327(12) .
C46 C51 1.453(11) .
C47 C48 1.354(10) .
C47 H47 0.9300 .
C48 C49 1.432(10) .
C48 H48 0.9300 .
C49 C50 1.386(12) .
C49 C52 1.450(11) .
C50 C51 1.362(12) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C57 1.402(10) .
C52 C53 1.436(11) .
C53 C54 1.352(11) .
C53 H53 0.9300 .
C54 C55 1.401(10) .
C54 C60 1.476(11) .
C55 O26 1.396(10) .
C55 C56 1.402(11) .
C56 C57 1.382(11) .
C56 C68 1.494(11) .
C57 O27 1.392(9) .
C58 O27 1.413(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 O26 1.384(16) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C65 1.368(12) .
C60 C61 1.397(11) .
C61 C62 1.397(11) .
C61 H61 0.9300 .
C62 C63 1.409(12) .
C62 H62 0.9300 .
C63 C64 1.416(12) .
C63 C88 1.431(12) .
C64 C65 1.378(12) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 O24 1.414(13) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 O25 1.294(18) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C69 1.373(11) .
C68 C73 1.417(11) .
C69 O24 1.376(9) .
C69 C70 1.391(11) .
C70 C71 1.432(11) .
C70 C81 1.444(12) .
C71 C72 1.399(12) .
C71 H71 0.9300 .
C72 C73 1.394(11) .
C72 C74 1.512(10) .
C73 O25 1.371(10) .
C74 C75 1.325(14) .
C74 C79 1.338(14) .
C75 C76 1.394(14) .
C75 H75 0.9300 .
C76 C77 1.359(13) .
C76 H76 0.9300 .
C77 C78 1.333(12) .
C77 C80 1.483(10) .
C78 C79 1.406(12) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 O16 1.246(11) .
C80 O15 1.257(10) .
C80 Nd3 2.965(7) 2_556
C81 C86 1.388(12) .
C81 C82 1.420(11) .
C82 C83 1.390(12) .
C82 H82 0.9300 .
C83 C84 1.338(12) .
C83 H83 0.9300 .
C84 C85 1.449(11) .
C84 C87 1.517(10) .
C85 C86 1.384(12) .
C85 H85 0.9300 .
C86 H86 0.9300 .
C87 O12 1.262(10) .
C87 O11 1.282(10) .
C88 O14 1.279(11) .
C88 O13 1.282(10) .
C88 Nd2 2.729(9) .
C90 O31 1.19(2) .
C90 N2 1.27(3) .
C90 H90 0.9300 .
C91 N2 1.53(3) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 N2 1.34(2) .
C92 H92A 0.9732 .
C92 H92B 0.9729 .
C92 H92C 0.9732 .
C93 O30 1.33(2) .
C93 N3 1.43(2) .
C93 H93 0.9300 .
C94 N3 1.20(2) .
C94 H94A 0.9676 .
C94 H94B 0.9678 .
C94 H94C 0.9675 .
C95 N3 1.54(2) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
O1 Nd1 2.389(5) .
O2 Nd3 2.227(5) .
O3 Cd3 2.286(6) 1_545
O3 Nd3 2.286(6) 1_545
O4 Cd3 2.402(5) 1_545
O4 Nd3 2.402(5) 1_545
O5 Cd3 2.396(6) 1_445
O5 Nd3 2.396(6) 1_445
O6 Cd3 2.359(5) 1_445
O6 Nd3 2.359(5) 1_445
O6 Nd1 2.433(5) 1_445
O7 Cd2 2.369(5) 1_655
O7 Nd2 2.369(5) 1_655
O7 Nd1 2.402(5) .
O8 Cd2 2.340(5) 1_655
O8 Nd2 2.340(5) 1_655
O9 Nd1 2.366(6) 2
O9 Nd2 2.922(5) 2_455
O10 Cd2 2.213(6) 2_455
O10 Nd2 2.213(6) 2_455
O11 Nd1 2.413(5) 1_445
O12 Cd2 2.180(5) 1_545
O12 Nd2 2.180(5) 1_545
O13 Nd2 2.246(5) .
O14 Nd2 2.430(6) .
O15 Cd3 2.219(6) 2_556
O15 Nd3 2.219(6) 2_556
O16 Nd1 2.405(6) 2_556
O17 Nd1 2.493(6) .
O18 Nd1 2.506(6) .
Nd1 O9 2.366(6) 2
Nd1 O16 2.405(6) 2_556
Nd1 O11 2.413(5) 1_665
Nd1 O6 2.433(5) 1_665
Nd1 Nd2 3.8318(8) 1_655
Nd1 Nd3 3.8596(8) .
Nd2 O12 2.180(6) 1_565
Nd2 O10 2.213(6) 2_455
Nd2 O8 2.340(5) 1_455
Nd2 O7 2.369(5) 1_455
Nd2 C45 2.752(8) 1_455
Nd2 C20 2.899(9) 2_455
Nd2 O9 2.921(5) 2_455
Nd2 Nd1 3.8318(8) 1_455
Nd3 O15 2.219(6) 2_556
Nd3 O3 2.286(6) 1_565
Nd3 O6 2.359(5) 1_665
Nd3 O5 2.396(6) 1_665
Nd3 O4 2.402(5) 1_565
Nd3 C44 2.715(8) 1_565
Nd3 C37 2.774(7) 1_665
Nd3 C80 2.965(7) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -151.3(8) . .
O2 C1 C2 C3 24.2(11) . .
Nd3 C1 C2 C3 22(2) . .
O1 C1 C2 C7 23.8(11) . .
O2 C1 C2 C7 -160.7(7) . .
Nd3 C1 C2 C7 -162.8(13) . .
C7 C2 C3 C4 -3.5(13) . .
C1 C2 C3 C4 171.5(8) . .
C2 C3 C4 C5 1.7(13) . .
C3 C4 C5 C6 2.2(12) . .
C3 C4 C5 C8 -166.9(8) . .
C4 C5 C6 C7 -4.3(12) . .
C8 C5 C6 C7 164.7(7) . .
C3 C2 C7 C6 1.3(12) . .
C1 C2 C7 C6 -173.8(7) . .
C5 C6 C7 C2 2.6(12) . .
C4 C5 C8 C9 43.1(11) . .
C6 C5 C8 C9 -125.8(9) . .
C4 C5 C8 C13 -142.3(8) . .
C6 C5 C8 C13 48.9(12) . .
C13 C8 C9 C10 -2.3(12) . .
C5 C8 C9 C10 172.7(8) . .
C8 C9 C10 C11 2.1(12) . .
C8 C9 C10 C14 -174.7(7) . .
C9 C10 C11 O22 176.0(7) . .
C14 C10 C11 O22 -7.4(11) . .
C9 C10 C11 C12 -0.2(11) . .
C14 C10 C11 C12 176.5(7) . .
O22 C11 C12 C13 -177.4(7) . .
C10 C11 C12 C13 -1.3(11) . .
O22 C11 C12 C25 0.4(12) . .
C10 C11 C12 C25 176.5(7) . .
C11 C12 C13 C8 1.1(12) . .
C25 C12 C13 C8 -176.7(7) . .
C11 C12 C13 O23 -179.4(7) . .
C25 C12 C13 O23 2.8(11) . .
C9 C8 C13 C12 0.7(12) . .
C5 C8 C13 C12 -174.0(8) . .
C9 C8 C13 O23 -178.8(7) . .
C5 C8 C13 O23 6.5(12) . .
C9 C10 C14 C15 -51.7(10) . .
C11 C10 C14 C15 131.5(8) . .
C9 C10 C14 C19 119.8(9) . .
C11 C10 C14 C19 -57.0(11) . .
C19 C14 C15 C16 -0.7(12) . .
C10 C14 C15 C16 171.0(7) . .
C14 C15 C16 C17 -2.2(13) . .
C15 C16 C17 C18 3.0(13) . .
C15 C16 C17 C20 -178.3(8) . .
C16 C17 C18 C19 -0.9(12) . .
C20 C17 C18 C19 -179.6(8) . .
C17 C18 C19 C14 -2.0(13) . .
C15 C14 C19 C18 2.7(12) . .
C10 C14 C19 C18 -169.0(7) . .
C18 C17 C20 O10 177.6(8) . .
C16 C17 C20 O10 -1.1(12) . .
C18 C17 C20 O9 -1.7(12) . .
C16 C17 C20 O9 179.5(7) . .
C18 C17 C20 Nd2 143.9(16) . 2_455
C16 C17 C20 Nd2 -35(2) . 2_455
C13 C12 C25 C26 92.6(10) . .
C11 C12 C25 C26 -85.2(10) . .
C13 C12 C25 C30 -81.6(10) . .
C11 C12 C25 C30 100.7(9) . .
C30 C25 C26 O20 177.5(8) . .
C12 C25 C26 O20 3.3(12) . .
C30 C25 C26 C27 -0.7(13) . .
C12 C25 C26 C27 -174.8(8) . .
C25 C26 C27 C28 1.3(13) . .
O20 C26 C27 C28 -176.8(8) . .
C25 C26 C27 C31 174.9(8) . .
O20 C26 C27 C31 -3.1(13) . .
C26 C27 C28 C29 -1.8(14) . .
C31 C27 C28 C29 -175.7(8) . .
C27 C28 C29 C30 1.7(14) . .
C27 C28 C29 C38 175.2(9) . .
C28 C29 C30 O21 179.5(8) . .
C38 C29 C30 O21 6.2(14) . .
C28 C29 C30 C25 -1.0(13) . .
C38 C29 C30 C25 -174.2(8) . .
C26 C25 C30 O21 -179.9(8) . .
C12 C25 C30 O21 -5.8(12) . .
C26 C25 C30 C29 0.6(13) . .
C12 C25 C30 C29 174.7(8) . .
C28 C27 C31 C32 -54.8(11) . .
C26 C27 C31 C32 131.6(9) . .
C28 C27 C31 C34 118.7(9) . .
C26 C27 C31 C34 -55.0(12) . .
C34 C31 C32 C33 -1.4(11) . .
C27 C31 C32 C33 172.2(7) . .
C31 C32 C33 C36 -3.2(11) . .
C32 C31 C34 C35 3.9(12) . .
C27 C31 C34 C35 -169.4(7) . .
C31 C34 C35 C36 -1.9(12) . .
C32 C33 C36 C35 5.3(12) . .
C32 C33 C36 C37 -172.6(7) . .
C34 C35 C36 C33 -2.7(12) . .
C34 C35 C36 C37 175.3(7) . .
C33 C36 C37 O5 178.4(8) . .
C35 C36 C37 O5 0.5(12) . .
C33 C36 C37 O6 1.5(11) . .
C35 C36 C37 O6 -176.4(6) . .
C30 C29 C38 C39 132.1(10) . .
C28 C29 C38 C39 -41.0(13) . .
C30 C29 C38 C43 -44.7(14) . .
C28 C29 C38 C43 142.2(10) . .
C43 C38 C39 C40 0.6(14) . .
C29 C38 C39 C40 -176.4(8) . .
C38 C39 C40 C41 -1.9(14) . .
C39 C40 C41 C42 1.5(13) . .
C39 C40 C41 C44 -178.3(8) . .
C40 C41 C42 C43 0.1(13) . .
C44 C41 C42 C43 179.9(8) . .
C41 C42 C43 C38 -1.4(14) . .
C39 C38 C43 C42 1.1(14) . .
C29 C38 C43 C42 178.0(9) . .
C42 C41 C44 O4 -9.9(13) . .
C40 C41 C44 O4 169.9(8) . .
C42 C41 C44 O3 166.5(8) . .
C40 C41 C44 O3 -13.7(12) . .
O8 C45 C46 C47 160.0(8) . .
O7 C45 C46 C47 -21.0(11) . .
O8 C45 C46 C51 -12.4(13) . .
O7 C45 C46 C51 166.6(7) . .
C45 C46 C47 C48 -177.2(7) . .
C51 C46 C47 C48 -5.0(12) . .
C46 C47 C48 C49 0.7(12) . .
C47 C48 C49 C50 2.9(11) . .
C47 C48 C49 C52 -170.6(7) . .
C48 C49 C50 C51 -1.9(12) . .
C52 C49 C50 C51 171.4(7) . .
C49 C50 C51 C46 -2.3(12) . .
C47 C46 C51 C50 5.9(12) . .
C45 C46 C51 C50 178.7(7) . .
C50 C49 C52 C57 52.8(12) . .
C48 C49 C52 C57 -134.0(9) . .
C50 C49 C52 C53 -123.8(9) . .
C48 C49 C52 C53 49.4(11) . .
C57 C52 C53 C54 -2.4(13) . .
C49 C52 C53 C54 174.6(8) . .
C52 C53 C54 C55 1.6(13) . .
C52 C53 C54 C60 -173.2(8) . .
C53 C54 C55 O26 -179.4(8) . .
C60 C54 C55 O26 -4.8(13) . .
C53 C54 C55 C56 -1.7(12) . .
C60 C54 C55 C56 172.9(8) . .
O26 C55 C56 C57 -179.6(8) . .
C54 C55 C56 C57 2.7(13) . .
O26 C55 C56 C68 4.0(12) . .
C54 C55 C56 C68 -173.7(8) . .
C55 C56 C57 O27 -176.0(8) . .
C68 C56 C57 O27 0.3(12) . .
C55 C56 C57 C52 -3.6(13) . .
C68 C56 C57 C52 172.7(8) . .
C53 C52 C57 C56 3.4(12) . .
C49 C52 C57 C56 -173.4(8) . .
C53 C52 C57 O27 175.6(7) . .
C49 C52 C57 O27 -1.2(13) . .
C53 C54 C60 C65 -138.3(9) . .
C55 C54 C60 C65 47.3(13) . .
C53 C54 C60 C61 41.4(12) . .
C55 C54 C60 C61 -133.0(9) . .
C65 C60 C61 C62 -3.2(13) . .
C54 C60 C61 C62 177.1(8) . .
C60 C61 C62 C63 2.4(13) . .
C61 C62 C63 C64 -1.9(13) . .
C61 C62 C63 C88 -178.3(8) . .
C62 C63 C64 C65 2.3(14) . .
C88 C63 C64 C65 178.6(9) . .
C61 C60 C65 C64 3.5(14) . .
C54 C60 C65 C64 -176.8(9) . .
C63 C64 C65 C60 -3.2(15) . .
C57 C56 C68 C69 -105.0(10) . .
C55 C56 C68 C69 71.2(12) . .
C57 C56 C68 C73 69.1(12) . .
C55 C56 C68 C73 -114.6(9) . .
C73 C68 C69 O24 -179.4(8) . .
C56 C68 C69 O24 -5.3(12) . .
C73 C68 C69 C70 1.5(14) . .
C56 C68 C69 C70 175.6(8) . .
C68 C69 C70 C71 0.1(14) . .
O24 C69 C70 C71 -179.0(8) . .
C68 C69 C70 C81 177.8(9) . .
O24 C69 C70 C81 -1.3(15) . .
C69 C70 C71 C72 -1.7(15) . .
C81 C70 C71 C72 -179.6(9) . .
C70 C71 C72 C73 1.7(15) . .
C70 C71 C72 C74 -179.7(9) . .
C71 C72 C73 O25 -178.6(9) . .
C74 C72 C73 O25 2.9(14) . .
C71 C72 C73 C68 0.0(14) . .
C74 C72 C73 C68 -178.5(8) . .
C69 C68 C73 O25 177.1(8) . .
C56 C68 C73 O25 2.8(13) . .
C69 C68 C73 C72 -1.5(13) . .
C56 C68 C73 C72 -175.8(8) . .
C73 C72 C74 C75 -76.0(17) . .
C71 C72 C74 C75 105.5(15) . .
C73 C72 C74 C79 98.6(13) . .
C71 C72 C74 C79 -79.9(14) . .
C79 C74 C75 C76 12(3) . .
C72 C74 C75 C76 -173.5(16) . .
C74 C75 C76 C77 -6(3) . .
C75 C76 C77 C78 -5(2) . .
C75 C76 C77 C80 -179.6(15) . .
C76 C77 C78 C79 8(2) . .
C80 C77 C78 C79 -176.7(12) . .
C75 C74 C79 C78 -8(2) . .
C72 C74 C79 C78 177.3(12) . .
C77 C78 C79 C74 -2(2) . .
C78 C77 C80 O16 -16.1(14) . .
C76 C77 C80 O16 158.7(13) . .
C78 C77 C80 O15 164.7(11) . .
C76 C77 C80 O15 -20.6(16) . .
C78 C77 C80 Nd3 166.9(15) . 2_556
C76 C77 C80 Nd3 -18(2) . 2_556
C69 C70 C81 C86 139.8(10) . .
C71 C70 C81 C86 -42.4(14) . .
C69 C70 C81 C82 -46.8(15) . .
C71 C70 C81 C82 130.9(10) . .
C86 C81 C82 C83 0.2(15) . .
C70 C81 C82 C83 -173.3(9) . .
C81 C82 C83 C84 3.3(17) . .
C82 C83 C84 C85 -7.6(16) . .
C82 C83 C84 C87 177.2(10) . .
C83 C84 C85 C86 8.4(14) . .
C87 C84 C85 C86 -175.9(8) . .
C84 C85 C86 C81 -5.5(14) . .
C82 C81 C86 C85 1.2(15) . .
C70 C81 C86 C85 174.8(9) . .
C83 C84 C87 O12 160.0(10) . .
C85 C84 C87 O12 -15.3(11) . .
C83 C84 C87 O11 -20.0(13) . .
C85 C84 C87 O11 164.7(7) . .
C62 C63 C88 O14 -173.9(8) . .
C64 C63 C88 O14 9.9(14) . .
C62 C63 C88 O13 10.3(13) . .
C64 C63 C88 O13 -165.9(9) . .
O17 C1S N1 C3S -3.8(19) . .
O17 C1S N1 C2S 177.4(11) . .
O31 C90 N2 C92 6(5) . .
O31 C90 N2 C91 -166(3) . .
O30 C93 N3 C94 165(3) . .
O30 C93 N3 C95 7(3) . .
O2 C1 O1 Nd1 -61.7(16) . .
C2 C1 O1 Nd1 113.4(11) . .
Nd3 C1 O1 Nd1 -64.4(12) . .
O1 C1 O2 Nd3 -3.8(10) . .
C2 C1 O2 Nd3 -179.1(5) . .
O4 C44 O3 Cd3 -5.4(8) . 1_545
C41 C44 O3 Cd3 178.1(7) . 1_545
Nd3 C44 O3 Cd3 0.000(1) 1_545 1_545
O4 C44 O3 Nd3 -5.4(8) . 1_545
C41 C44 O3 Nd3 178.1(7) . 1_545
Cd3 C44 O3 Nd3 0.000(1) 1_545 1_545
O3 C44 O4 Cd3 5.1(8) . 1_545
C41 C44 O4 Cd3 -178.5(7) . 1_545
Nd3 C44 O4 Cd3 0.000(1) 1_545 1_545
O3 C44 O4 Nd3 5.1(8) . 1_545
C41 C44 O4 Nd3 -178.5(7) . 1_545
Cd3 C44 O4 Nd3 0.000(1) 1_545 1_545
O6 C37 O5 Cd3 -7.7(7) . 1_445
C36 C37 O5 Cd3 175.5(7) . 1_445
Nd3 C37 O5 Cd3 0.000(0) 1_445 1_445
O6 C37 O5 Nd3 -7.7(7) . 1_445
C36 C37 O5 Nd3 175.5(7) . 1_445
O5 C37 O6 Cd3 7.8(7) . 1_445
C36 C37 O6 Cd3 -175.0(6) . 1_445
Nd3 C37 O6 Cd3 0.000(0) 1_445 1_445
O5 C37 O6 Nd3 7.8(7) . 1_445
C36 C37 O6 Nd3 -175.0(6) . 1_445
O5 C37 O6 Nd1 -113.1(7) . 1_445
C36 C37 O6 Nd1 64.2(10) . 1_445
Nd3 C37 O6 Nd1 -120.8(7) 1_445 1_445
O8 C45 O7 Cd2 -7.8(7) . 1_655
C46 C45 O7 Cd2 173.1(6) . 1_655
Nd2 C45 O7 Cd2 0.000(1) 1_655 1_655
O8 C45 O7 Nd2 -7.8(7) . 1_655
C46 C45 O7 Nd2 173.1(6) . 1_655
Cd2 C45 O7 Nd2 0.000(1) 1_655 1_655
O8 C45 O7 Nd1 105.4(8) . .
C46 C45 O7 Nd1 -73.8(8) . .
Cd2 C45 O7 Nd1 113.1(5) 1_655 .
Nd2 C45 O7 Nd1 113.1(5) 1_655 .
O7 C45 O8 Cd2 7.9(7) . 1_655
C46 C45 O8 Cd2 -173.2(8) . 1_655
Nd2 C45 O8 Cd2 0.000(1) 1_655 1_655
O7 C45 O8 Nd2 7.9(7) . 1_655
C46 C45 O8 Nd2 -173.2(8) . 1_655
Cd2 C45 O8 Nd2 0.000(1) 1_655 1_655
O10 C20 O9 Nd1 45(2) . 2
C17 C20 O9 Nd1 -135.4(13) . 2
Nd2 C20 O9 Nd1 54.3(16) 2_455 2
O10 C20 O9 Nd2 -9.1(7) . 2_455
C17 C20 O9 Nd2 170.3(7) . 2_455
O9 C20 O10 Cd2 12.5(10) . 2_455
C17 C20 O10 Cd2 -166.8(6) . 2_455
Nd2 C20 O10 Cd2 0.000(2) 2_455 2_455
O9 C20 O10 Nd2 12.5(10) . 2_455
C17 C20 O10 Nd2 -166.8(6) . 2_455
O12 C87 O11 Nd1 1.6(13) . 1_445
C84 C87 O11 Nd1 -178.5(5) . 1_445
O11 C87 O12 Cd2 -11.0(12) . 1_545
C84 C87 O12 Cd2 169.0(5) . 1_545
O11 C87 O12 Nd2 -11.0(12) . 1_545
C84 C87 O12 Nd2 169.0(5) . 1_545
O14 C88 O13 Nd2 -1.7(9) . .
C63 C88 O13 Nd2 174.4(7) . .
O13 C88 O14 Nd2 1.6(8) . .
C63 C88 O14 Nd2 -174.3(8) . .
O16 C80 O15 Cd3 -0.3(12) . 2_556
C77 C80 O15 Cd3 178.9(5) . 2_556
Nd3 C80 O15 Cd3 0.000(4) 2_556 2_556
O16 C80 O15 Nd3 -0.3(12) . 2_556
C77 C80 O15 Nd3 178.9(5) . 2_556
O15 C80 O16 Nd1 52.2(19) . 2_556
C77 C80 O16 Nd1 -127.1(11) . 2_556
Nd3 C80 O16 Nd1 51.9(13) 2_556 2_556
N1 C1S O17 Nd1 176.4(7) . .
C25 C26 O20 C23 108.1(9) . .
C27 C26 O20 C23 -73.8(10) . .
C29 C30 O21 C24 -76.3(11) . .
C25 C30 O21 C24 104.2(9) . .
C10 C11 O22 C21 121.5(9) . .
C12 C11 O22 C21 -62.5(11) . .
C12 C13 O23 C22 -98.9(8) . .
C8 C13 O23 C22 80.6(9) . .
C68 C69 O24 C66 89.1(10) . .
C70 C69 O24 C66 -91.7(10) . .
C72 C73 O25 C67 -88.3(17) . .
C68 C73 O25 C67 93.2(16) . .
C54 C55 O26 C59 70.2(15) . .
C56 C55 O26 C59 -107.6(14) . .
C56 C57 O27 C58 -121.6(9) . .
C52 C57 O27 C58 65.8(10) . .
