#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208933.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_7208933
loop_
_publ_author_name
'Qin, Xiao'
'Ni, Xin-Long'
'Hu, Jing-Xu'
'Chen, Kai'
'Zhang, Yun-Qian'
'Redshaw, Carl'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Macrocycle-based metal ion complexation: a study of the lanthanide
 contraction effect towards hexacyclohexanocucurbit[6]uil
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              738
_journal_paper_doi               10.1039/c2ce26225h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C120 H218 N60 Nd4 O97'
_chemical_formula_weight         4630.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.250(4)
_cell_angle_beta                 95.811(4)
_cell_angle_gamma                119.308(4)
_cell_formula_units_Z            1
_cell_length_a                   15.558(2)
_cell_length_b                   15.609(2)
_cell_length_c                   20.746(2)
_cell_measurement_temperature    223(2)
_cell_volume                     4108.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.7994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         4.867
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         14141
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      3.741
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0836P)²+95.4895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                12176
_reflns_number_total             14141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26225h.txt
_cod_data_source_block           p8
_cod_original_cell_volume        4108.7(9)
_cod_database_code               7208933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N25 N 0.2943(16) 0.1306(14) -0.0907(10) 0.036(6) Uani 1 1 d .
N26 N 0.3499(15) 0.3683(15) 0.2127(10) 0.034(6) Uani 1 1 d .
O1W O 0.6027(13) 0.5318(13) 0.6231(9) 0.043(6) Uani 1 1 d .
O2W O 0.4378(12) 0.4762(12) 0.1147(9) 0.035(5) Uani 1 1 d .
O3W O 0.6360(12) 0.4269(11) 0.5113(8) 0.033(5) Uani 1 1 d .
O4W O 0.4736(14) 0.3894(13) -0.0082(9) 0.044(6) Uani 1 1 d .
O5W O 0.2832(14) 0.3807(13) -0.0324(9) 0.044(5) Uani 1 1 d .
O6W O 0.8786(15) 0.7739(15) 0.5599(9) 0.052(6) Uani 1 1 d .
O7W O 0.6169(12) 0.6671(14) 0.5349(8) 0.042(5) Uani 1 1 d .
O8W O 0.8493(13) 0.5696(16) 0.5174(10) 0.054(6) Uani 1 1 d .
O13 O 0.2372(13) 0.1661(15) -0.0851(9) 0.047(6) Uani 1 1 d .
O14 O 0.3675(13) 0.1672(13) -0.0379(9) 0.041(5) Uani 1 1 d .
O15 O 0.2822(19) 0.0647(16) -0.1436(12) 0.071(9) Uani 1 1 d .
O16 O 0.3132(14) 0.2960(12) 0.1547(8) 0.039(5) Uani 1 1 d .
O17 O 0.4240(16) 0.3854(18) 0.2527(12) 0.069(7) Uani 1 1 d .
O18 O 0.3092(18) 0.414(2) 0.2285(13) 0.084(9) Uani 1 1 d .
Nd1 Nd 0.32948(9) 0.29496(8) 0.03876(6) 0.0245(3) Uani 1 1 d .
Nd2 Nd 0.73202(8) 0.61527(9) 0.56509(6) 0.0244(3) Uani 1 1 d .
N27 N 1.1113(17) 1.0100(17) 0.3713(12) 0.046(7) Uani 1 1 d .
N28 N -0.1139(15) -0.4335(16) 0.0994(11) 0.040(6) Uani 1 1 d .
N29 N 0.563(3) 0.145(2) 0.4181(17) 0.085(11) Uani 1 1 d .
N30 N 0.9141(3) 0.3195(3) 0.3599(2) 0.105(14) Uani 1 1 d D
O19 O 1.0364(17) 1.0076(17) 0.3402(14) 0.074(7) Uani 1 1 d .
O20 O 1.140(2) 0.959(2) 0.3423(17) 0.104(10) Uani 1 1 d .
O21 O 1.152(3) 1.063(2) 0.4311(16) 0.113(12) Uani 1 1 d .
O22 O -0.1217(19) -0.379(2) 0.1484(12) 0.086(9) Uani 1 1 d .
O23 O -0.102(2) -0.5034(19) 0.1011(18) 0.120(11) Uani 1 1 d .
O24 O -0.1211(19) -0.4152(18) 0.0456(11) 0.074(8) Uani 1 1 d .
O25 O 0.626(2) 0.189(2) 0.3912(16) 0.105(10) Uani 1 1 d .
O26 O 0.479(3) 0.064(3) 0.393(2) 0.128(17) Uani 1 1 d .
O27 O 0.592(6) 0.185(5) 0.482(2) 0.26(5) Uani 1 1 d .
O28 O 0.9136(6) 0.2551(5) 0.3074(4) 0.125(16) Uani 1 1 d D
O29 O 0.9159(11) 0.3038(6) 0.4178(3) 0.70(7) Uani 1 1 d D
O30 O 0.9129(7) 0.3989(4) 0.3545(6) 0.24(4) Uani 1 1 d D
C1 C 0.4902(14) 0.2528(14) 0.1451(10) 0.022(5) Uani 1 1 d .
C2 C 0.5945(14) 0.2647(14) 0.2417(10) 0.018(5) Uani 1 1 d .
C3 C 0.4838(14) 0.1663(14) 0.2239(9) 0.018(5) Uani 1 1 d .
C4 C 0.5197(14) 0.2852(14) 0.3314(9) 0.018(5) Uani 1 1 d .
C5 C 0.3373(14) 0.0746(14) 0.1145(10) 0.019(4) Uani 1 1 d .
H5A H 0.3378 0.0758 0.0676 0.023 Uiso 1 1 calc R
H5B H 0.3340 0.0108 0.1162 0.023 Uiso 1 1 calc R
C6 C 0.3495(14) 0.1268(14) 0.2937(10) 0.019(4) Uani 1 1 d .
H6A H 0.3377 0.0566 0.2836 0.023 Uiso 1 1 calc R
H6B H 0.3526 0.1529 0.3425 0.023 Uiso 1 1 calc R
C7 C 0.1925(15) 0.0935(14) 0.0903(10) 0.022(5) Uani 1 1 d .
C8 C 0.2014(13) 0.0389(13) 0.1847(9) 0.015(4) Uani 1 1 d .
C9 C 0.1057(14) 0.0489(13) 0.1731(10) 0.018(5) Uani 1 1 d .
C10 C 0.2183(14) 0.1681(13) 0.2793(10) 0.019(5) Uani 1 1 d .
C11 C 0.0434(15) 0.1069(14) 0.0817(10) 0.022(5) Uani 1 1 d .
H11A H 0.0486 0.1014 0.0344 0.027 Uiso 1 1 calc R
H11B H -0.0269 0.0544 0.0792 0.027 Uiso 1 1 calc R
C12 C 0.0555(14) 0.1558(14) 0.2551(10) 0.020(5) Uani 1 1 d .
H12A H 0.0673 0.1752 0.3053 0.024 Uiso 1 1 calc R
H12B H -0.0135 0.0936 0.2344 0.024 Uiso 1 1 calc R
C13 C 0.1180(14) 0.2935(15) 0.0982(10) 0.022(5) Uani 1 1 d .
C14 C 0.0105(14) 0.2261(14) 0.1663(9) 0.019(5) Uani 1 1 d .
C15 C 0.0360(14) 0.3400(14) 0.1765(11) 0.022(5) Uani 1 1 d .
C16 C 0.1050(13) 0.3366(14) 0.2802(10) 0.017(5) Uani 1 1 d .
C17 C 0.1429(16) 0.4678(15) 0.1173(12) 0.028(6) Uani 1 1 d .
H17A H 0.0859 0.4780 0.1090 0.033 Uiso 1 1 calc R
H17B H 0.1649 0.4607 0.0747 0.033 Uiso 1 1 calc R
C18 C 0.1081(15) 0.4974(14) 0.2867(11) 0.025(5) Uani 1 1 d .
H18A H 0.0500 0.5014 0.2685 0.030 Uiso 1 1 calc R
H18B H 0.1100 0.5016 0.3348 0.030 Uiso 1 1 calc R
C19 C 0.3180(15) 0.6155(15) 0.1567(11) 0.024(5) Uani 1 1 d .
C20 C 0.2141(15) 0.6248(14) 0.2278(10) 0.021(5) Uani 1 1 d .
C21 C 0.3247(14) 0.7268(14) 0.2591(10) 0.020(5) Uani 1 1 d .
C22 C 0.2867(15) 0.6359(15) 0.3365(10) 0.023(5) Uani 1 1 d .
C23 C 0.4712(15) 0.7911(15) 0.2008(11) 0.024(5) Uani 1 1 d .
H23A H 0.4762 0.8583 0.2170 0.029 Uiso 1 1 calc R
H23B H 0.4716 0.7761 0.1521 0.029 Uiso 1 1 calc R
C24 C 0.4566(14) 0.7921(16) 0.3721(11) 0.024(5) Uani 1 1 d .
H24A H 0.4524 0.7787 0.4158 0.029 Uiso 1 1 calc R
H24B H 0.4673 0.8615 0.3797 0.029 Uiso 1 1 calc R
C25 C 0.6102(15) 0.7607(14) 0.2082(10) 0.022(5) Uani 1 1 d .
C26 C 0.6052(15) 0.8515(14) 0.3132(10) 0.022(5) Uani 1 1 d .
C27 C 0.7007(15) 0.8418(14) 0.3245(10) 0.021(5) Uani 1 1 d .
C28 C 0.5891(15) 0.7502(15) 0.3839(10) 0.022(5) Uani 1 1 d .
C29 C 0.7641(15) 0.7569(15) 0.2366(11) 0.025(6) Uani 1 1 d .
H29A H 0.7599 0.7464 0.1876 0.030 Uiso 1 1 calc R
H29B H 0.8334 0.8147 0.2628 0.030 Uiso 1 1 calc R
C30 C 0.7536(15) 0.7637(15) 0.4050(11) 0.024(6) Uani 1 1 d .
H30A H 0.8222 0.8252 0.4143 0.029 Uiso 1 1 calc R
H30B H 0.7397 0.7589 0.4494 0.029 Uiso 1 1 calc R
C31 C 0.6925(14) 0.5677(15) 0.2002(11) 0.024(5) Uani 1 1 d .
C32 C 0.7992(14) 0.6644(15) 0.3109(10) 0.021(5) Uani 1 1 d .
C33 C 0.7748(14) 0.5500(15) 0.2924(10) 0.022(5) Uani 1 1 d .
C34 C 0.7182(14) 0.5880(15) 0.3882(11) 0.021(5) Uani 1 1 d .
C35 C 0.6680(15) 0.3965(15) 0.1786(10) 0.022(5) Uani 1 1 d .
H35A H 0.6486 0.3940 0.1314 0.026 Uiso 1 1 calc R
H35B H 0.7259 0.3871 0.1822 0.026 Uiso 1 1 calc R
C36 C 0.7013(14) 0.4181(14) 0.3549(10) 0.019(5) Uani 1 1 d .
H36A H 0.6987 0.4241 0.4027 0.023 Uiso 1 1 calc R
H36B H 0.7561 0.4059 0.3471 0.023 Uiso 1 1 calc R
C37 C 0.6750(15) 0.2379(15) 0.2398(11) 0.024(5) Uani 1 1 d .
H37A H 0.6847 0.2176 0.2798 0.028 Uiso 1 1 calc R
H37B H 0.7400 0.2996 0.2426 0.028 Uiso 1 1 calc R
C38 C 0.6452(16) 0.1490(17) 0.1742(11) 0.030(6) Uani 1 1 d .
H38A H 0.6973 0.1310 0.1759 0.036 Uiso 1 1 calc R
H38B H 0.6440 0.1728 0.1348 0.036 Uiso 1 1 calc R
C39 C 0.5409(16) 0.0510(16) 0.1630(13) 0.031(6) Uani 1 1 d .
H39A H 0.4981 0.0304 0.1172 0.038 Uiso 1 1 calc R
H39B H 0.5502 -0.0063 0.1643 0.038 Uiso 1 1 calc R
C40 C 0.4866(15) 0.0687(14) 0.2175(10) 0.024(5) Uani 1 1 d .
H40A H 0.4167 0.0080 0.2048 0.028 Uiso 1 1 calc R
H40B H 0.5224 0.0759 0.2620 0.028 Uiso 1 1 calc R
C41 C 0.1753(17) -0.0693(14) 0.1813(11) 0.027(6) Uani 1 1 d .
H41A H 0.1524 -0.0832 0.2219 0.033 Uiso 1 1 calc R
H41B H 0.2365 -0.0730 0.1817 0.033 Uiso 1 1 calc R
C42 C 0.0909(19) -0.1527(16) 0.1158(14) 0.038(7) Uani 1 1 d .
H42A H 0.1191 -0.1471 0.0758 0.045 Uiso 1 1 calc R
H42B H 0.0691 -0.2220 0.1183 0.045 Uiso 1 1 calc R
C43 C 0.001(2) -0.1436(17) 0.1053(15) 0.048(8) Uani 1 1 d .
H43A H -0.0597 -0.2097 0.1024 0.058 Uiso 1 1 calc R
H43B H -0.0090 -0.1334 0.0610 0.058 Uiso 1 1 calc R
C44 C 0.0074(15) -0.0550(15) 0.1614(12) 0.026(6) Uani 1 1 d .
H44A H 0.0053 -0.0705 0.2044 0.031 Uiso 1 1 calc R
H44B H -0.0515 -0.0497 0.1480 0.031 Uiso 1 1 calc R
C45 C -0.1033(15) 0.1459(15) 0.1467(13) 0.028(6) Uani 1 1 d .
H45A H -0.1322 0.1610 0.1847 0.034 Uiso 1 1 calc R
H45B H -0.1148 0.0761 0.1387 0.034 Uiso 1 1 calc R
C46 C -0.1565(16) 0.1480(17) 0.0819(12) 0.030(6) Uani 1 1 d .
H46A H -0.1399 0.1164 0.0421 0.036 Uiso 1 1 calc R
H46B H -0.2306 0.1055 0.0750 0.036 Uiso 1 1 calc R
C47 C -0.1262(17) 0.2578(19) 0.0850(14) 0.041(7) Uani 1 1 d .
H47A H -0.1882 0.2590 0.0737 0.049 Uiso 1 1 calc R
H47B H -0.0892 0.2754 0.0500 0.049 Uiso 1 1 calc R
C48 C -0.0592(15) 0.3405(16) 0.1554(12) 0.029(6) Uani 1 1 d .
H48A H -0.0401 0.4096 0.1537 0.035 Uiso 1 1 calc R
H48B H -0.0981 0.3271 0.1899 0.035 Uiso 1 1 calc R
C49 C 0.1360(15) 0.6516(15) 0.2069(11) 0.026(5) Uani 1 1 d .
H49A H 0.1505 0.6786 0.1688 0.031 Uiso 1 1 calc R
H49B H 0.0677 0.5879 0.1904 0.031 Uiso 1 1 calc R
C50 C 0.1370(16) 0.7312(16) 0.2653(12) 0.030(6) Uani 1 1 d .
H50A H 0.0986 0.6961 0.2951 0.037 Uiso 1 1 calc R
H50B H 0.1017 0.7608 0.2465 0.037 Uiso 1 1 calc R
C51 C 0.2446(17) 0.8211(17) 0.3094(12) 0.033(6) Uani 1 1 d .
H51A H 0.2476 0.8874 0.3205 0.040 Uiso 1 1 calc R
H51B H 0.2593 0.8103 0.3528 0.040 Uiso 1 1 calc R
C52 C 0.3240(15) 0.8260(15) 0.2709(11) 0.025(6) Uani 1 1 d .
H52A H 0.3078 0.8337 0.2266 0.030 Uiso 1 1 calc R
H52B H 0.3916 0.8866 0.2979 0.030 Uiso 1 1 calc R
C53 C 0.6343(16) 0.9648(15) 0.3381(12) 0.028(6) Uani 1 1 d .
H53A H 0.5734 0.9675 0.3260 0.034 Uiso 1 1 calc R
H53B H 0.6602 0.9938 0.3884 0.034 Uiso 1 1 calc R
C54 C 0.7142(19) 1.0304(18) 0.3069(15) 0.042(7) Uani 1 1 d .
H54A H 0.7385 1.1040 0.3300 0.050 Uiso 1 1 calc R
H54B H 0.6827 1.0118 0.2582 0.050 Uiso 1 1 calc R
C55 C 0.8052(19) 1.0178(18) 0.3119(15) 0.043(8) Uani 1 1 d .
H55A H 0.8681 1.0869 0.3328 0.051 Uiso 1 1 calc R
H55B H 0.8073 0.9864 0.2654 0.051 Uiso 1 1 calc R
C56 C 0.8008(16) 0.9486(16) 0.3551(14) 0.034(7) Uani 1 1 d .
H56A H 0.8589 0.9397 0.3552 0.041 Uiso 1 1 calc R
H56B H 0.8050 0.9826 0.4028 0.041 Uiso 1 1 calc R
C57 C 0.9139(16) 0.7441(17) 0.3338(13) 0.031(6) Uani 1 1 d .
H57A H 0.9416 0.7420 0.2935 0.038 Uiso 1 1 calc R
H57B H 0.9263 0.8142 0.3535 0.038 Uiso 1 1 calc R
C58 C 0.9683(17) 0.7243(19) 0.3856(15) 0.041(8) Uani 1 1 d .
H58A H 0.9487 0.7380 0.4287 0.049 Uiso 1 1 calc R
H58B H 1.0420 0.7736 0.3951 0.049 Uiso 1 1 calc R
C59 C 0.9468(17) 0.6135(18) 0.3637(13) 0.036(7) Uani 1 1 d .
H59A H 0.9197 0.5814 0.3979 0.043 Uiso 1 1 calc R
H59B H 1.0108 0.6162 0.3621 0.043 Uiso 1 1 calc R
C60 C 0.8701(15) 0.5461(15) 0.2928(10) 0.023(5) Uani 1 1 d .
H60A H 0.9009 0.5720 0.2574 0.027 Uiso 1 1 calc R
H60B H 0.8523 0.4737 0.2822 0.027 Uiso 1 1 calc R
N1 N 0.5843(12) 0.3105(12) 0.1894(8) 0.019(4) Uani 1 1 d .
N2 N 0.4320(11) 0.1647(11) 0.1619(8) 0.018(4) Uani 1 1 d .
N3 N 0.6054(11) 0.3282(12) 0.3096(8) 0.018(4) Uani 1 1 d .
N4 N 0.4470(12) 0.1943(12) 0.2824(8) 0.020(4) Uani 1 1 d .
N5 N 0.2468(12) 0.0704(12) 0.1295(8) 0.019(4) Uani 1 1 d .
N6 N 0.1112(12) 0.0805(11) 0.1131(8) 0.019(4) Uani 1 1 d .
N7 N 0.2646(11) 0.1196(11) 0.2526(8) 0.015(4) Uani 1 1 d .
N8 N 0.1273(12) 0.1293(11) 0.2355(9) 0.020(4) Uani 1 1 d .
N9 N 0.0614(12) 0.2083(12) 0.1158(8) 0.020(4) Uani 1 1 d .
N10 N 0.1064(12) 0.3721(12) 0.1314(8) 0.021(4) Uani 1 1 d .
N11 N 0.0599(12) 0.2393(12) 0.2354(8) 0.019(4) Uani 1 1 d .
N12 N 0.0904(12) 0.3964(12) 0.2480(8) 0.020(4) Uani 1 1 d .
N13 N 0.2260(12) 0.5599(12) 0.1707(8) 0.021(4) Uani 1 1 d .
N14 N 0.3748(13) 0.7105(12) 0.2061(9) 0.023(5) Uani 1 1 d .
N15 N 0.1993(12) 0.5852(12) 0.2852(8) 0.021(4) Uani 1 1 d .
N16 N 0.3616(12) 0.7160(12) 0.3218(9) 0.022(4) Uani 1 1 d .
N17 N 0.5605(11) 0.8008(11) 0.2397(8) 0.017(3) Uani 1 1 d .
N18 N 0.6929(12) 0.7859(12) 0.2553(9) 0.024(5) Uani 1 1 d .
N19 N 0.5475(11) 0.7929(11) 0.3526(8) 0.017(3) Uani 1 1 d .
N20 N 0.6796(12) 0.7786(12) 0.3683(8) 0.019(4) Uani 1 1 d .
N21 N 0.7469(12) 0.6639(12) 0.2489(9) 0.022(4) Uani 1 1 d .
N22 N 0.7018(13) 0.4987(12) 0.2249(8) 0.022(5) Uani 1 1 d .
N23 N 0.7522(13) 0.6731(12) 0.3683(9) 0.024(5) Uani 1 1 d .
N24 N 0.7266(12) 0.5154(12) 0.3461(8) 0.018(4) Uani 1 1 d .
O1 O 0.4625(10) 0.2735(11) 0.0961(7) 0.024(3) Uani 1 1 d .
O2 O 0.2123(11) 0.1190(11) 0.0389(7) 0.024(3) Uani 1 1 d .
O3 O 0.1707(11) 0.2993(10) 0.0571(7) 0.024(4) Uani 1 1 d .
O4 O 0.3428(11) 0.5828(11) 0.1078(8) 0.030(4) Uani 1 1 d .
O5 O 0.5857(12) 0.7115(11) 0.1466(8) 0.031(4) Uani 1 1 d .
O6 O 0.6431(11) 0.5467(11) 0.1437(8) 0.030(4) Uani 1 1 d .
O7 O 0.5097(10) 0.3221(11) 0.3869(7) 0.023(4) Uani 1 1 d .
O8 O 0.2531(10) 0.2360(10) 0.3364(7) 0.023(4) Uani 1 1 d .
O9 O 0.1510(11) 0.3674(10) 0.3398(7) 0.025(4) Uani 1 1 d .
O10 O 0.2960(13) 0.6154(13) 0.3886(8) 0.038(5) Uani 1 1 d .
O11 O 0.5523(11) 0.6963(11) 0.4188(7) 0.030(4) Uani 1 1 d .
O12 O 0.6860(10) 0.5815(11) 0.4404(7) 0.024(4) Uani 1 1 d .
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'
Nd Nd -0.1943 3.0179 '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
O15 N25 O13 123(2) . .
O15 N25 O14 121(3) . .
O13 N25 O14 116.3(19) . .
O15 N25 Nd1 178.5(18) . .
O13 N25 Nd1 57.9(10) . .
O14 N25 Nd1 58.4(12) . .
O18 N26 O17 121(2) . .
O18 N26 O16 120(2) . .
O17 N26 O16 119(3) . .
N25 O13 Nd1 97.6(12) . .
N25 O14 Nd1 96.7(16) . .
N26 O16 Nd1 133.3(14) . .
O2W Nd1 O16 73.4(6) . .
O2W Nd1 O2 142.1(5) . .
O16 Nd1 O2 68.7(5) . .
O2W Nd1 O4W 70.4(6) . .
O16 Nd1 O4W 133.8(5) . .
O2 Nd1 O4W 140.6(6) . .
O2W Nd1 O5W 80.4(6) . .
O16 Nd1 O5W 129.0(7) . .
O2 Nd1 O5W 124.2(5) . .
O4W Nd1 O5W 71.3(7) . .
O2W Nd1 O1 84.4(6) . .
O16 Nd1 O1 70.8(6) . .
O2 Nd1 O1 83.8(5) . .
O4W Nd1 O1 77.9(6) . .
O5W Nd1 O1 148.7(5) . .
O2W Nd1 O13 147.6(6) . .
O16 Nd1 O13 137.3(5) . .
O2 Nd1 O13 69.5(5) . .
O4W Nd1 O13 85.9(6) . .
O5W Nd1 O13 71.0(7) . .
O1 Nd1 O13 112.7(6) . .
O2W Nd1 O3 89.7(5) . .
O16 Nd1 O3 70.0(6) . .
O2 Nd1 O3 77.2(5) . .
O4W Nd1 O3 136.1(7) . .
O5W Nd1 O3 66.9(6) . .
O1 Nd1 O3 140.4(5) . .
O13 Nd1 O3 92.7(6) . .
O2W Nd1 O14 132.8(6) . .
O16 Nd1 O14 121.2(7) . .
O2 Nd1 O14 71.1(6) . .
O4W Nd1 O14 69.5(6) . .
O5W Nd1 O14 108.8(6) . .
O1 Nd1 O14 63.8(5) . .
O13 Nd1 O14 49.4(7) . .
O3 Nd1 O14 137.0(4) . .
O2W Nd1 N25 146.9(6) . .
O16 Nd1 N25 133.9(6) . .
O2 Nd1 N25 68.4(5) . .
O4W Nd1 N25 76.5(5) . .
O5W Nd1 N25 89.6(6) . .
O1 Nd1 N25 88.5(6) . .
O13 Nd1 N25 24.5(7) . .
O3 Nd1 N25 115.3(5) . .
O14 Nd1 N25 24.9(6) . .
O7W Nd2 O9 143.8(5) . 2_666
O7W Nd2 O3W 105.2(6) . .
O9 Nd2 O3W 98.8(5) 2_666 .
O7W Nd2 O1W 79.0(7) . .
O9 Nd2 O1W 84.9(6) 2_666 .
O3W Nd2 O1W 69.0(6) . .
O7W Nd2 O6W 92.1(7) . .
O9 Nd2 O6W 85.4(6) 2_666 .
O3W Nd2 O6W 141.3(7) . .
O1W Nd2 O6W 149.4(6) . .
O7W Nd2 O12 67.8(6) . .
O9 Nd2 O12 146.3(6) 2_666 .
O3W Nd2 O12 74.4(5) . .
O1W Nd2 O12 121.0(5) . .
O6W Nd2 O12 81.0(5) . .
O7W Nd2 O8W 140.5(7) . .
O9 Nd2 O8W 72.4(6) 2_666 .
O3W Nd2 O8W 73.3(6) . .
O1W Nd2 O8W 131.9(8) . .
O6W Nd2 O8W 71.5(8) . .
O12 Nd2 O8W 74.1(6) . .
O7W Nd2 O8 66.4(5) . 2_666
O9 Nd2 O8 78.0(5) 2_666 2_666
O3W Nd2 O8 142.6(5) . 2_666
O1W Nd2 O8 73.7(5) . 2_666
O6W Nd2 O8 76.0(6) . 2_666
O12 Nd2 O8 127.2(5) . 2_666
O8W Nd2 O8 137.2(5) . 2_666
O20 N27 O21 120(3) . .
O20 N27 O19 120(3) . .
O21 N27 O19 120(3) . .
O23 N28 O22 123(3) . .
O23 N28 O24 120(3) . .
O22 N28 O24 116(3) . .
O25 N29 O26 130(4) . .
O25 N29 O27 113(4) . .
O26 N29 O27 117(5) . .
O30 N30 O28 120.1(7) . .
O30 N30 O29 120.3(7) . .
O28 N30 O29 119.6(7) . .
O1 C1 N1 125.5(18) . .
O1 C1 N2 125.9(16) . .
N1 C1 N2 108.5(19) . .
N3 C2 N1 111.2(17) . .
N3 C2 C37 113.1(16) . .
N1 C2 C37 113.8(18) . .
N3 C2 C3 102.7(15) . .
N1 C2 C3 102.0(15) . .
C37 C2 C3 113.0(17) . .
N2 C3 N4 111.8(19) . .
N2 C3 C40 114.8(15) . .
N4 C3 C40 112.1(17) . .
N2 C3 C2 103.6(16) . .
N4 C3 C2 102.4(13) . .
C40 C3 C2 110.9(18) . .
O7 C4 N4 125.0(18) . .
O7 C4 N3 125.5(15) . .
N4 C4 N3 109.5(17) . .
N5 C5 N2 113.7(16) . .
N5 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
N5 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 113.9(17) . .
N7 C6 H6A 108.8 . .
N4 C6 H6A 108.8 . .
N7 C6 H6B 108.8 . .
N4 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125(2) . .
O2 C7 N5 125(2) . .
N6 C7 N5 109.7(19) . .
N5 C8 N7 111.0(13) . .
N5 C8 C41 113.0(17) . .
N7 C8 C41 113.5(17) . .
N5 C8 C9 102.0(16) . .
N7 C8 C9 102.6(16) . .
C41 C8 C9 113.7(15) . .
N8 C9 N6 113.8(16) . .
N8 C9 C44 113.1(17) . .
N6 C9 C44 112.7(15) . .
N8 C9 C8 102.8(14) . .
N6 C9 C8 102.5(16) . .
C44 C9 C8 110.9(17) . .
O8 C10 N7 124.3(19) . .
O8 C10 N8 125(2) . .
N7 C10 N8 110.4(16) . .
N9 C11 N6 116.5(15) . .
N9 C11 H11A 108.2 . .
N6 C11 H11A 108.2 . .
N9 C11 H11B 108.2 . .
N6 C11 H11B 108.2 . .
H11A C11 H11B 107.3 . .
N8 C12 N11 114.7(17) . .
N8 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N8 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 126(2) . .
O3 C13 N10 124.3(19) . .
N9 C13 N10 110.0(19) . .
N9 C14 N11 112.6(18) . .
N9 C14 C45 114.2(15) . .
N11 C14 C45 111.0(17) . .
N9 C14 C15 103.9(16) . .
N11 C14 C15 101.1(14) . .
C45 C14 C15 113.0(19) . .
N12 C15 N10 110.9(14) . .
N12 C15 C48 115(2) . .
N10 C15 C48 113(2) . .
N12 C15 C14 103.7(17) . .
N10 C15 C14 101.7(17) . .
C48 C15 C14 111.4(15) . .
O9 C16 N11 126(2) . .
O9 C16 N12 124.9(17) . .
N11 C16 N12 108.9(16) . .
N10 C17 N13 115.3(19) . .
N10 C17 H17A 108.5 . .
N13 C17 H17A 108.5 . .
N10 C17 H17B 108.5 . .
N13 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N15 C18 N12 115.0(19) . .
N15 C18 H18A 108.5 . .
N12 C18 H18A 108.5 . .
N15 C18 H18B 108.5 . .
N12 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
O4 C19 N14 126.4(19) . .
O4 C19 N13 124.4(16) . .
N14 C19 N13 109.1(19) . .
N13 C20 N15 112.8(18) . .
N13 C20 C49 114.1(17) . .
N15 C20 C49 112.9(19) . .
N13 C20 C21 103.5(17) . .
N15 C20 C21 101.7(15) . .
C49 C20 C21 110.7(17) . .
N16 C21 N14 112.5(19) . .
N16 C21 C52 113.7(16) . .
N14 C21 C52 112.8(18) . .
N16 C21 C20 102.9(15) . .
N14 C21 C20 101.1(14) . .
C52 C21 C20 112.8(18) . .
O10 C22 N15 125.6(19) . .
O10 C22 N16 124.9(18) . .
N15 C22 N16 109.5(19) . .
N14 C23 N17 114.3(19) . .
N14 C23 H23A 108.7 . .
N17 C23 H23A 108.7 . .
N14 C23 H23B 108.7 . .
N17 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N16 C24 N19 114.0(17) . .
N16 C24 H24A 108.7 . .
N19 C24 H24A 108.7 . .
N16 C24 H24B 108.7 . .
N19 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 126(2) . .
O5 C25 N18 126(2) . .
N17 C25 N18 108.7(17) . .
N19 C26 N17 113.6(14) . .
N19 C26 C53 113.2(19) . .
N17 C26 C53 112.9(19) . .
N19 C26 C27 100.9(18) . .
N17 C26 C27 103.1(17) . .
C53 C26 C27 112.1(15) . .
N18 C27 N20 112.3(17) . .
N18 C27 C56 112.1(19) . .
N20 C27 C56 114.0(18) . .
N18 C27 C26 101.6(16) . .
N20 C27 C26 103.6(17) . .
C56 C27 C26 112.2(18) . .
O11 C28 N20 126(2) . .
O11 C28 N19 127(2) . .
N20 C28 N19 106.8(18) . .
N21 C29 N18 114.0(18) . .
N21 C29 H29A 108.8 . .
N18 C29 H29A 108.8 . .
N21 C29 H29B 108.8 . .
N18 C29 H29B 108.8 . .
H29A C29 H29B 107.6 . .
N23 C30 N20 113.6(16) . .
N23 C30 H30A 108.8 . .
N20 C30 H30A 108.8 . .
N23 C30 H30B 108.8 . .
N20 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O6 C31 N21 125(2) . .
O6 C31 N22 125.5(18) . .
N21 C31 N22 109.7(18) . .
N21 C32 N23 113.2(19) . .
N21 C32 C57 114.2(18) . .
N23 C32 C57 111.1(16) . .
N21 C32 C33 103.9(14) . .
N23 C32 C33 102.1(16) . .
C57 C32 C33 112(2) . .
N22 C33 N24 112.4(15) . .
N22 C33 C60 114.2(18) . .
N24 C33 C60 112.4(19) . .
N22 C33 C32 101.9(18) . .
N24 C33 C32 103.0(17) . .
C60 C33 C32 111.9(15) . .
O12 C34 N24 125(2) . .
O12 C34 N23 124(2) . .
N24 C34 N23 111.1(19) . .
N1 C35 N22 116.2(18) . .
N1 C35 H35A 108.2 . .
N22 C35 H35A 108.2 . .
N1 C35 H35B 108.2 . .
N22 C35 H35B 108.2 . .
H35A C35 H35B 107.4 . .
N24 C36 N3 114.7(17) . .
N24 C36 H36A 108.6 . .
N3 C36 H36A 108.6 . .
N24 C36 H36B 108.6 . .
N3 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C2 C37 C38 111.2(17) . .
C2 C37 H37A 109.4 . .
C38 C37 H37A 109.4 . .
C2 C37 H37B 109.4 . .
C38 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C37 C38 C39 113.2(19) . .
C37 C38 H38A 108.9 . .
C39 C38 H38A 108.9 . .
C37 C38 H38B 108.9 . .
C39 C38 H38B 108.9 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 112.1(17) . .
C40 C39 H39A 109.2 . .
C38 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
C38 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C3 C40 C39 110.8(19) . .
C3 C40 H40A 109.5 . .
C39 C40 H40A 109.5 . .
C3 C40 H40B 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C8 C41 C42 111(2) . .
C8 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
C8 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.0 . .
C43 C42 C41 114(2) . .
C43 C42 H42A 108.9 . .
C41 C42 H42A 108.9 . .
C43 C42 H42B 108.9 . .
C41 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C42 C43 C44 114.7(19) . .
C42 C43 H43A 108.6 . .
C44 C43 H43A 108.6 . .
C42 C43 H43B 108.6 . .
C44 C43 H43B 108.6 . .
H43A C43 H43B 107.6 . .
C43 C44 C9 111(2) . .
C43 C44 H44A 109.4 . .
C9 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
C9 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C14 C45 C46 110.4(19) . .
C14 C45 H45A 109.6 . .
C46 C45 H45A 109.6 . .
C14 C45 H45B 109.6 . .
C46 C45 H45B 109.6 . .
H45A C45 H45B 108.1 . .
C47 C46 C45 113.0(17) . .
C47 C46 H46A 109.0 . .
C45 C46 H46A 109.0 . .
C47 C46 H46B 109.0 . .
C45 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
C46 C47 C48 113(2) . .
C46 C47 H47A 109.0 . .
C48 C47 H47A 109.0 . .
C46 C47 H47B 109.0 . .
C48 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
C15 C48 C47 111(2) . .
C15 C48 H48A 109.4 . .
C47 C48 H48A 109.4 . .
C15 C48 H48B 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C50 C49 C20 112.4(18) . .
C50 C49 H49A 109.1 . .
C20 C49 H49A 109.1 . .
C50 C49 H49B 109.1 . .
C20 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
C49 C50 C51 114(2) . .
C49 C50 H50A 108.7 . .
C51 C50 H50A 108.7 . .
C49 C50 H50B 108.7 . .
C51 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
C52 C51 C50 110.4(18) . .
C52 C51 H51A 109.6 . .
C50 C51 H51A 109.6 . .
C52 C51 H51B 109.6 . .
C50 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C21 C52 C51 109.3(18) . .
C21 C52 H52A 109.8 . .
C51 C52 H52A 109.8 . .
C21 C52 H52B 109.8 . .
C51 C52 H52B 109.8 . .
H52A C52 H52B 108.3 . .
C54 C53 C26 112(2) . .
C54 C53 H53A 109.2 . .
C26 C53 H53A 109.2 . .
C54 C53 H53B 109.2 . .
C26 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
C53 C54 C55 114(2) . .
C53 C54 H54A 108.8 . .
C55 C54 H54A 108.8 . .
C53 C54 H54B 108.8 . .
C55 C54 H54B 108.8 . .
H54A C54 H54B 107.7 . .
C54 C55 C56 112(2) . .
C54 C55 H55A 109.1 . .
C56 C55 H55A 109.1 . .
C54 C55 H55B 109.1 . .
C56 C55 H55B 109.1 . .
H55A C55 H55B 107.9 . .
C27 C56 C55 109.7(19) . .
C27 C56 H56A 109.7 . .
C55 C56 H56A 109.7 . .
C27 C56 H56B 109.7 . .
C55 C56 H56B 109.7 . .
H56A C56 H56B 108.2 . .
C58 C57 C32 112(2) . .
C58 C57 H57A 109.1 . .
C32 C57 H57A 109.1 . .
C58 C57 H57B 109.1 . .
C32 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
C57 C58 C59 114(2) . .
C57 C58 H58A 108.7 . .
C59 C58 H58A 108.7 . .
C57 C58 H58B 108.7 . .
C59 C58 H58B 108.7 . .
H58A C58 H58B 107.6 . .
C58 C59 C60 111(2) . .
C58 C59 H59A 109.3 . .
C60 C59 H59A 109.3 . .
C58 C59 H59B 109.3 . .
C60 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
C33 C60 C59 109.9(19) . .
C33 C60 H60A 109.7 . .
C59 C60 H60A 109.7 . .
C33 C60 H60B 109.7 . .
C59 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
C1 N1 C35 122.3(18) . .
C1 N1 C2 112.8(15) . .
C35 N1 C2 124.1(16) . .
C1 N2 C3 112.6(14) . .
C1 N2 C5 121.9(17) . .
C3 N2 C5 124.8(16) . .
C4 N3 C36 122.3(16) . .
C4 N3 C2 112.6(13) . .
C36 N3 C2 124.3(16) . .
C4 N4 C6 121.7(17) . .
C4 N4 C3 112.5(15) . .
C6 N4 C3 125.1(14) . .
C7 N5 C5 121.2(18) . .
C7 N5 C8 112.3(18) . .
C5 N5 C8 126.5(18) . .
C7 N6 C9 113.4(19) . .
C7 N6 C11 120.3(18) . .
C9 N6 C11 126.0(18) . .
C10 N7 C6 122.2(15) . .
C10 N7 C8 111.3(16) . .
C6 N7 C8 124.4(17) . .
C10 N8 C12 122.0(17) . .
C10 N8 C9 112.9(19) . .
C12 N8 C9 124.5(15) . .
C13 N9 C14 112.9(18) . .
C13 N9 C11 124.1(19) . .
C14 N9 C11 122.6(16) . .
C13 N10 C17 124.8(19) . .
C13 N10 C15 111.3(17) . .
C17 N10 C15 123.2(19) . .
C16 N11 C12 122.4(17) . .
C16 N11 C14 113.5(18) . .
C12 N11 C14 124.0(14) . .
C16 N12 C15 112.7(16) . .
C16 N12 C18 121.5(17) . .
C15 N12 C18 124.5(19) . .
C19 N13 C17 119.3(18) . .
C19 N13 C20 111.2(15) . .
C17 N13 C20 124.7(18) . .
C19 N14 C23 121.6(19) . .
C19 N14 C21 113.7(16) . .
C23 N14 C21 124.3(15) . .
C22 N15 C18 121.8(19) . .
C22 N15 C20 112.4(16) . .
C18 N15 C20 125.5(16) . .
C22 N16 C24 120.9(18) . .
C22 N16 C21 112.1(15) . .
C24 N16 C21 125.5(17) . .
C25 N17 C26 112.9(18) . .
C25 N17 C23 120.9(16) . .
C26 N17 C23 126.2(19) . .
C25 N18 C29 121.9(18) . .
C25 N18 C27 113.6(19) . .
C29 N18 C27 124.5(18) . .
C28 N19 C26 115.9(18) . .
C28 N19 C24 118.2(18) . .
C26 N19 C24 124.8(19) . .
C28 N20 C27 112.8(19) . .
C28 N20 C30 120.8(18) . .
C27 N20 C30 125.2(17) . .
C31 N21 C29 123.8(19) . .
C31 N21 C32 111.8(18) . .
C29 N21 C32 123.7(15) . .
C31 N22 C35 119.9(17) . .
C31 N22 C33 112.2(16) . .
C35 N22 C33 125(2) . .
C34 N23 C30 123.0(19) . .
C34 N23 C32 111.3(19) . .
C30 N23 C32 125.1(18) . .
C34 N24 C36 124.6(18) . .
C34 N24 C33 112.0(18) . .
C36 N24 C33 123.1(18) . .
C1 O1 Nd1 145.0(15) . .
C7 O2 Nd1 126.5(11) . .
C13 O3 Nd1 142.3(15) . .
C10 O8 Nd2 157.1(16) . 2_666
C16 O9 Nd2 156.0(16) . 2_666
C34 O12 Nd2 145.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N25 O15 1.23(3) .
N25 O13 1.26(4) .
N25 O14 1.27(3) .
N25 Nd1 3.00(2) .
N26 O18 1.18(4) .
N26 O17 1.22(3) .
N26 O16 1.27(2) .
O1W Nd2 2.427(19) .
O2W Nd1 2.434(14) .
O3W Nd2 2.423(15) .
O4W Nd1 2.462(19) .
O5W Nd1 2.49(2) .
O6W Nd2 2.448(18) .
O7W Nd2 2.39(2) .
O8W Nd2 2.47(2) .
O13 Nd1 2.567(16) .
O14 Nd1 2.58(2) .
O16 Nd1 2.440(16) .
Nd1 O2 2.444(14) .
Nd1 O1 2.488(17) .
Nd1 O3 2.567(17) .
Nd2 O9 2.410(16) 2_666
Nd2 O12 2.464(14) .
Nd2 O8 2.581(14) 2_666
N27 O20 1.17(4) .
N27 O21 1.20(3) .
N27 O19 1.25(4) .
N28 O23 1.20(4) .
N28 O22 1.21(4) .
N28 O24 1.23(3) .
N29 O25 1.17(5) .
N29 O26 1.22(4) .
N29 O27 1.24(5) .
N30 O30 1.282(6) .
N30 O28 1.283(6) .
N30 O29 1.284(5) .
C1 O1 1.24(3) .
C1 N1 1.35(2) .
C1 N2 1.38(3) .
C2 N3 1.45(2) .
C2 N1 1.47(3) .
C2 C37 1.50(3) .
C2 C3 1.57(2) .
C3 N2 1.43(3) .
C3 N4 1.46(3) .
C3 C40 1.52(3) .
C4 O7 1.22(2) .
C4 N4 1.35(2) .
C4 N3 1.35(3) .
C5 N5 1.45(3) .
C5 N2 1.45(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.44(3) .
C6 N4 1.45(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.24(3) .
C7 N6 1.33(3) .
C7 N5 1.34(3) .
C8 N5 1.47(3) .
C8 N7 1.47(2) .
C8 C41 1.51(3) .
C8 C9 1.57(3) .
C9 N8 1.44(3) .
C9 N6 1.44(3) .
C9 C44 1.53(2) .
C10 O8 1.23(2) .
C10 N7 1.34(3) .
C10 N8 1.35(3) .
C11 N9 1.43(3) .
C11 N6 1.46(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.43(3) .
C12 N11 1.43(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.23(3) .
C13 N9 1.35(3) .
C13 N10 1.36(3) .
C14 N9 1.43(3) .
C14 N11 1.47(3) .
C14 C45 1.52(3) .
C14 C15 1.57(3) .
C15 N12 1.44(3) .
C15 N10 1.49(3) .
C15 C48 1.51(3) .
C16 O9 1.21(2) .
C16 N11 1.34(2) .
C16 N12 1.36(3) .
C17 N10 1.44(3) .
C17 N13 1.44(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.42(2) .
C18 N12 1.45(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.21(3) .
C19 N14 1.35(2) .
C19 N13 1.37(3) .
C20 N13 1.45(3) .
C20 N15 1.46(3) .
C20 C49 1.52(3) .
C20 C21 1.58(2) .
C21 N16 1.45(3) .
C21 N14 1.45(3) .
C21 C52 1.51(3) .
C22 O10 1.22(3) .
C22 N15 1.36(2) .
C22 N16 1.36(3) .
C23 N14 1.45(3) .
C23 N17 1.45(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.43(2) .
C24 N19 1.51(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.23(2) .
C25 N17 1.34(3) .
C25 N18 1.35(3) .
C26 N19 1.42(3) .
C26 N17 1.44(2) .
C26 C53 1.52(3) .
C26 C27 1.57(3) .
C27 N18 1.44(3) .
C27 N20 1.45(3) .
C27 C56 1.53(2) .
C28 O11 1.21(3) .
C28 N20 1.35(3) .
C28 N19 1.35(3) .
C29 N21 1.43(3) .
C29 N18 1.44(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.42(3) .
C30 N20 1.46(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.21(3) .
C31 N21 1.35(2) .
C31 N22 1.36(3) .
C32 N21 1.45(3) .
C32 N23 1.47(3) .
C32 C57 1.52(3) .
C32 C33 1.57(3) .
C33 N22 1.46(2) .
C33 N24 1.47(3) .
C33 C60 1.51(3) .
C34 O12 1.24(3) .
C34 N24 1.32(3) .
C34 N23 1.36(3) .
C35 N1 1.43(2) .
C35 N22 1.44(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.44(3) .
C36 N3 1.45(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.52(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.53(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.53(3) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.54(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C43 1.48(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.52(4) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.52(3) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.52(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 C48 1.53(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C50 1.50(3) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.54(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.52(4) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C54 1.50(4) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C55 1.52(4) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C56 1.55(4) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C58 1.48(4) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 C59 1.52(4) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.53(3) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
O8 Nd2 2.581(14) 2_666
O9 Nd2 2.410(16) 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 33 11 ' '
2 -0.020 0.480 0.000 236 112 ' '
3 0.244 0.854 0.480 95 43 ' '
4 0.756 0.146 0.520 95 46 ' '
