#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:34:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179925 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022089.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_7022089
loop_
_publ_author_name
'Bonnet, Fanny'
'Jones, Chloe E.'
'Semlali, Sanaa'
'Bria, Marc'
'Roussel, Pascal'
'Visseaux, Marc'
'Arnold, Polly L.'
_publ_section_title
;
 Tuning the catalytic properties of rare earth borohydrides for the
 polymerisation of isoprene.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              790
_journal_page_last               801
_journal_paper_doi               10.1039/c2dt31624b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         ' C60 H90 B12 Nd6, 2(C6 H6)'
_chemical_formula_sum            'C72 H102 B12 Nd6'
_chemical_formula_weight         1962.8
_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'
_cell_angle_alpha                90.181(5)
_cell_angle_beta                 109.502(5)
_cell_angle_gamma                119.054(5)
_cell_formula_units_Z            2
_cell_length_a                   15.979(4)
_cell_length_b                   16.381(4)
_cell_length_c                   21.702(6)
_cell_measurement_reflns_used    718
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.25
_cell_volume                     4586(2)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.876
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1919
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20526
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.4210
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.46
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     284
_refine_ls_number_reflns         20508
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0447
_refine_ls_shift/su_mean         0.0048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                9735
_reflns_number_total             20508
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c2dt31624b.txt
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7022089
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Nd1 Nd 0.17109(6) 0.26488(5) 0.04373(3) Uani 0.0157(4) 2 1 d
Nd2 Nd -0.07673(6) 0.00901(6) -0.17777(3) Uani 0.0167(4) 2 1 d
Nd3 Nd -0.21706(6) 0.02316(6) 0.00399(4) Uani 0.0176(5) 2 1 d
B1 B -0.2127(13) 0.0117(12) -0.1245(9) Uiso 0.023(5) 2 1 d
B2 B -0.1039(12) 0.0111(11) 0.1292(8) Uiso 0.016(4) 2 1 d
B3 B 0.0628(14) 0.1898(13) -0.0996(8) Uiso 0.037(5) 2 1 d
B4 B 0.2783(12) 0.1727(12) 0.0273(8) Uiso 0.021(4) 2 1 d
B5 B -0.0283(14) 0.2019(13) 0.0348(9) Uiso 0.034(5) 2 1 d
B6 B 0.1776(14) 0.1792(12) 0.1640(8) Uiso 0.034(5) 2 1 d
Nd4 Nd 0.22702(6) 0.51501(6) -0.36628(4) Uani 0.0174(4) 2 1 d
Nd5 Nd -0.13578(6) 0.23686(5) -0.53159(4) Uani 0.0198(4) 2 1 d
Nd6 Nd -0.11641(6) 0.49457(6) -0.37639(4) Uani 0.0207(5) 2 1 d
B7 B 0.0639(12) 0.4994(11) -0.3223(7) Uiso 0.015(4) 2 1 d
B8 B -0.2461(12) 0.4871(12) -0.5008(9) Uiso 0.017(4) 2 1 d
B9 B -0.0182(11) 0.3119(11) -0.6056(8) Uiso 0.012(4) 2 1 d
B10 B -0.1821(13) 0.2980(12) -0.4393(9) Uiso 0.026(5) 2 1 d
B11 B 0.2507(13) 0.6808(12) -0.3825(9) Uiso 0.025(5) 2 1 d
B12 B 0.0799(12) 0.3280(12) -0.4214(8) Uiso 0.019(4) 2 1 d
C61a C 0.3783(16) 0.1912(14) 0.5606(11) Uani 0.107(15) 2 1 d
C64a C 0.231(3) 0.208(3) 0.547(2) Uani 0.101(15) 2 1 d
C65a C 0.389(3) 0.240(2) 0.5130(15) Uani 0.104(15) 2 1 d
C66a C 0.322(3) 0.271(2) 0.4884(18) Uani 0.102(15) 2 1 d
C71a C 0.245(3) 0.257(3) 0.498(2) Uani 0.092(15) 2 1 d
C72a C 0.291(2) 0.166(2) 0.5811(18) Uani 0.136(16) 2 1 d
H1a H 0.4292 0.1711 0.5826 Uiso 0.1289 2 1 d
H2a H 0.1740 0.1993 0.5613 Uiso 0.1213 2 1 d
H3a H 0.4438 0.2544 0.4956 Uiso 0.1246 2 1 d
H4a H 0.3385 0.3146 0.4563 Uiso 0.122 2 1 d
H5a H 0.1977 0.2784 0.4717 Uiso 0.1101 2 1 d
H6a H 0.2754 0.1253 0.6146 Uiso 0.1631 2 1 d
C61b C 0.4515(18) 0.7116(15) 0.1773(13) Uani 0.11(2) 2 1 d
C64b C 0.638(4) 0.797(2) 0.211(3) Uani 0.10(2) 2 1 d
C65b C 0.448(4) 0.675(2) 0.1217(19) Uani 0.10(2) 2 1 d
C66b C 0.539(4) 0.700(2) 0.117(2) Uani 0.10(2) 2 1 d
C71b C 0.629(4) 0.758(3) 0.152(2) Uani 0.09(2) 2 1 d
C72b C 0.553(3) 0.783(2) 0.229(2) Uani 0.14(3) 2 1 d
H1b H 0.3862 0.6912 0.1847 Uiso 0.1289 2 1 d
H2b H 0.7100 0.8399 0.2451 Uiso 0.1213 2 1 d
H3b H 0.3804 0.6306 0.0846 Uiso 0.1246 2 1 d
H4b H 0.5316 0.6648 0.0757 Uiso 0.122 2 1 d
H5b H 0.6887 0.7750 0.1393 Uiso 0.1101 2 1 d
H6b H 0.5613 0.8166 0.2707 Uiso 0.1631 2 1 d
C40a C -0.3055(6) 0.1051(6) 0.0439(4) Uani 0.030(4) 2 1 d
C50a C -0.4190(9) -0.0385(9) -0.0222(7) Uani 0.039(4) 2 1 d
C51a C -0.3224(10) 0.1178(10) -0.0220(6) Uani 0.037(4) 2 1 d
C52a C -0.3661(9) 0.0073(8) 0.0436(7) Uani 0.030(4) 2 1 d
C53a C -0.3940(10) 0.0271(11) -0.0617(6) Uani 0.034(5) 2 1 d
C56a C -0.2302(9) 0.1815(9) 0.1084(6) Uani 0.069(5) 2 1 d
C57a C -0.4950(11) -0.1487(9) -0.0460(8) Uani 0.076(6) 2 1 d
C58a C -0.2704(10) 0.2086(10) -0.0430(7) Uani 0.071(6) 2 1 d
C59a C -0.3703(11) -0.0407(10) 0.1031(7) Uani 0.067(6) 2 1 d
C60a C -0.4329(12) 0.0069(12) -0.1394(6) Uani 0.095(8) 2 1 d
H7a H -0.2541 0.1595 0.1456 Uiso 0.0825 2 1 d
H8a H -0.1591 0.1920 0.1201 Uiso 0.0825 2 1 d
H9a H -0.2284 0.2425 0.1013 Uiso 0.0825 2 1 d
H10a H -0.5489 -0.1701 -0.0264 Uiso 0.0909 2 1 d
H11a H -0.5293 -0.1647 -0.0958 Uiso 0.0909 2 1 d
H12a H -0.4553 -0.1819 -0.0310 Uiso 0.0909 2 1 d
H13a H -0.2500 0.2625 -0.0084 Uiso 0.0857 2 1 d
H14a H -0.2070 0.2168 -0.0481 Uiso 0.0857 2 1 d
H15a H -0.3187 0.2084 -0.0865 Uiso 0.0857 2 1 d
H16a H -0.3349 0.0088 0.1446 Uiso 0.0807 2 1 d
H17a H -0.4443 -0.0850 0.0967 Uiso 0.0807 2 1 d
H18a H -0.3347 -0.0776 0.1071 Uiso 0.0807 2 1 d
H19a H -0.3764 0.0130 -0.1528 Uiso 0.1135 2 1 d
H20a H -0.4946 -0.0592 -0.1579 Uiso 0.1135 2 1 d
H21a H -0.4528 0.0539 -0.1572 Uiso 0.1135 2 1 d
C40b C -0.2033(6) -0.0401(6) -0.3071(4) Uani 0.030(4) 2 1 d
C50b C -0.0837(10) 0.1151(9) -0.2766(7) Uani 0.039(5) 2 1 d
C51b C -0.1108(9) -0.0307(9) -0.3059(7) Uani 0.037(5) 2 1 d
C52b C -0.1860(9) 0.0512(8) -0.2887(7) Uani 0.030(5) 2 1 d
C53b C -0.0381(9) 0.0667(10) -0.2862(8) Uani 0.034(5) 2 1 d
C56b C -0.3101(9) -0.1322(8) -0.3279(7) Uani 0.069(6) 2 1 d
C57b C -0.0309(11) 0.2255(9) -0.2556(8) Uani 0.076(6) 2 1 d
C58b C -0.0974(10) -0.1087(9) -0.3247(8) Uani 0.071(7) 2 1 d
C59b C -0.2641(10) 0.0767(9) -0.2853(8) Uani 0.067(7) 2 1 d
C60b C 0.0761(9) 0.1105(11) -0.2804(10) Uani 0.095(8) 2 1 d
H7b H -0.3527 -0.1231 -0.3068 Uiso 0.0825 2 1 d
H8b H -0.3463 -0.1475 -0.3775 Uiso 0.0825 2 1 d
H9b H -0.3007 -0.1859 -0.3129 Uiso 0.0825 2 1 d
H10b H -0.0415 0.2404 -0.2150 Uiso 0.0909 2 1 d
H11b H 0.0450 0.2566 -0.2454 Uiso 0.0909 2 1 d
H12b H -0.0627 0.2501 -0.2928 Uiso 0.0909 2 1 d
H13b H -0.1487 -0.1693 -0.3163 Uiso 0.0857 2 1 d
H14b H -0.1090 -0.1163 -0.3731 Uiso 0.0857 2 1 d
H15b H -0.0255 -0.0936 -0.2974 Uiso 0.0857 2 1 d
H16b H -0.3292 0.0174 -0.2885 Uiso 0.0807 2 1 d
H17b H -0.2344 0.1213 -0.2421 Uiso 0.0807 2 1 d
H18b H -0.2801 0.1082 -0.3232 Uiso 0.0807 2 1 d
H19b H 0.0775 0.1076 -0.3260 Uiso 0.1135 2 1 d
H20b H 0.1182 0.1785 -0.2562 Uiso 0.1135 2 1 d
H21b H 0.1060 0.0736 -0.2552 Uiso 0.1135 2 1 d
C40c C 0.3019(7) 0.4370(5) 0.0193(4) Uani 0.030(6) 2 1 d
C50c C 0.2977(12) 0.4460(11) 0.1208(6) Uani 0.039(8) 2 1 d
C51c C 0.2149(11) 0.4428(11) 0.0129(6) Uani 0.037(7) 2 1 d
C52c C 0.3535(12) 0.4391(10) 0.0868(5) Uani 0.030(7) 2 1 d
C53c C 0.2154(11) 0.4492(12) 0.0771(7) Uani 0.034(8) 2 1 d
C56c C 0.3367(11) 0.4250(11) -0.0366(6) Uani 0.069(9) 2 1 d
C57c C 0.3265(15) 0.4493(12) 0.1974(6) Uani 0.076(10) 2 1 d
C58c C 0.1382(13) 0.4388(12) -0.0498(6) Uani 0.071(11) 2 1 d
C59c C 0.4490(13) 0.4310(12) 0.1171(6) Uani 0.067(10) 2 1 d
C60c C 0.1295(13) 0.4538(15) 0.0932(8) Uani 0.095(12) 2 1 d
H7c H 0.4128 0.4493 -0.0173 Uiso 0.0825 2 1 d
H8c H 0.2980 0.3560 -0.0579 Uiso 0.0825 2 1 d
H9c H 0.3219 0.4619 -0.0709 Uiso 0.0825 2 1 d
H10c H 0.3997 0.5020 0.2223 Uiso 0.0909 2 1 d
H11c H 0.2789 0.4606 0.2115 Uiso 0.0909 2 1 d
H12c H 0.3193 0.3872 0.2074 Uiso 0.0909 2 1 d
H13c H 0.1721 0.4636 -0.0824 Uiso 0.0857 2 1 d
H14c H 0.0801 0.3713 -0.0689 Uiso 0.0857 2 1 d
H15c H 0.1104 0.4786 -0.0409 Uiso 0.0857 2 1 d
H16c H 0.4817 0.4382 0.0839 Uiso 0.0807 2 1 d
H17c H 0.4997 0.4822 0.1579 Uiso 0.0807 2 1 d
H18c H 0.4285 0.3672 0.1295 Uiso 0.0807 2 1 d
H19c H 0.0643 0.3898 0.0764 Uiso 0.1135 2 1 d
H20c H 0.1529 0.4724 0.1426 Uiso 0.1135 2 1 d
H21c H 0.1161 0.5020 0.0710 Uiso 0.1135 2 1 d
C40d C -0.0988(7) 0.5853(6) -0.2630(4) Uani 0.030(5) 2 1 d
C50d C -0.2547(11) 0.4582(9) -0.3210(7) Uani 0.039(5) 2 1 d
C51d C -0.0955(11) 0.5047(8) -0.2444(7) Uani 0.037(5) 2 1 d
C52d C -0.1983(10) 0.5559(9) -0.3109(7) Uani 0.030(5) 2 1 d
C53d C -0.1936(12) 0.4271(8) -0.2819(7) Uani 0.034(5) 2 1 d
C56d C -0.0124(10) 0.6908(8) -0.2351(7) Uani 0.069(6) 2 1 d
C57d C -0.3707(10) 0.3952(11) -0.3698(8) Uani 0.076(6) 2 1 d
C58d C -0.0070(11) 0.5052(9) -0.1936(7) Uani 0.071(7) 2 1 d
C59d C -0.2392(11) 0.6180(9) -0.3435(8) Uani 0.067(7) 2 1 d
C60d C -0.2263(14) 0.3219(8) -0.2756(8) Uani 0.095(9) 2 1 d
H7d H -0.0236 0.7299 -0.2686 Uiso 0.0825 2 1 d
H8d H -0.0140 0.7136 -0.1930 Uiso 0.0825 2 1 d
H9d H 0.0565 0.6972 -0.2256 Uiso 0.0825 2 1 d
H10d H -0.3783 0.4103 -0.4153 Uiso 0.0909 2 1 d
H11d H -0.3930 0.3263 -0.3721 Uiso 0.0909 2 1 d
H12d H -0.4150 0.4088 -0.3534 Uiso 0.0909 2 1 d
H13d H 0.0589 0.5633 -0.1906 Uiso 0.0857 2 1 d
H14d H -0.0136 0.5057 -0.1494 Uiso 0.0857 2 1 d
H15d H -0.0063 0.4469 -0.2063 Uiso 0.0857 2 1 d
H16d H -0.1802 0.6851 -0.3340 Uiso 0.0807 2 1 d
H17d H -0.2749 0.5933 -0.3928 Uiso 0.0807 2 1 d
H18d H -0.2895 0.6167 -0.3252 Uiso 0.0807 2 1 d
H19d H -0.2356 0.3111 -0.2324 Uiso 0.1135 2 1 d
H20d H -0.2930 0.2776 -0.3135 Uiso 0.1135 2 1 d
H21d H -0.1712 0.3098 -0.2767 Uiso 0.1135 2 1 d
C40e C -0.1748(6) 0.0607(5) -0.5179(4) Uani 0.030(7) 2 1 d
C50e C -0.3150(11) 0.0624(11) -0.5835(7) Uani 0.039(8) 2 1 d
C51e C -0.1706(12) 0.0668(12) -0.5813(6) Uani 0.037(8) 2 1 d
C52e C -0.2652(10) 0.0580(10) -0.5195(7) Uani 0.030(8) 2 1 d
C53e C -0.2586(13) 0.0685(12) -0.6205(6) Uani 0.034(9) 2 1 d
C56e C -0.0989(11) 0.0528(11) -0.4556(6) Uani 0.069(10) 2 1 d
C57e C -0.4202(11) 0.0601(13) -0.6081(9) Uani 0.076(9) 2 1 d
C58e C -0.0909(12) 0.0670(12) -0.6011(7) Uani 0.071(11) 2 1 d
C59e C -0.3044(12) 0.0479(12) -0.4635(7) Uani 0.067(11) 2 1 d
C60e C -0.2875(16) 0.0716(15) -0.6963(7) Uani 0.095(15) 2 1 d
H7e H -0.1028 0.0761 -0.4146 Uiso 0.0825 2 1 d
H8e H -0.1177 -0.0152 -0.4577 Uiso 0.0825 2 1 d
H9e H -0.0267 0.0924 -0.4541 Uiso 0.0825 2 1 d
H10e H -0.4137 0.1116 -0.5787 Uiso 0.0909 2 1 d
H11e H -0.4378 0.0704 -0.6551 Uiso 0.0909 2 1 d
H12e H -0.4762 -0.0032 -0.6064 Uiso 0.0909 2 1 d
H13e H -0.0244 0.0945 -0.5612 Uiso 0.0857 2 1 d
H14e H -0.1140 0.0002 -0.6195 Uiso 0.0857 2 1 d
H15e H -0.0803 0.1064 -0.6359 Uiso 0.0857 2 1 d
H16e H -0.2485 0.0577 -0.4204 Uiso 0.0807 2 1 d
H17e H -0.3240 0.0967 -0.4603 Uiso 0.0807 2 1 d
H18e H -0.3663 -0.0173 -0.4730 Uiso 0.0807 2 1 d
H19e H -0.3122 0.0083 -0.7221 Uiso 0.1135 2 1 d
H20e H -0.3437 0.0869 -0.7119 Uiso 0.1135 2 1 d
H21e H -0.2251 0.1218 -0.7033 Uiso 0.1135 2 1 d
C40f C 0.3726(6) 0.4779(6) -0.2956(4) Uani 0.030(7) 2 1 d
C50f C 0.4190(12) 0.6289(9) -0.2655(8) Uani 0.039(8) 2 1 d
C51f C 0.3252(13) 0.4789(10) -0.2519(8) Uani 0.037(8) 2 1 d
C52f C 0.4311(11) 0.5718(8) -0.3040(8) Uani 0.030(8) 2 1 d
C53f C 0.3552(14) 0.5738(10) -0.2348(8) Uani 0.034(9) 2 1 d
C56f C 0.3691(12) 0.3918(9) -0.3280(7) Uani 0.069(10) 2 1 d
C57f C 0.4719(13) 0.7395(9) -0.2591(10) Uani 0.076(9) 2 1 d
C58f C 0.2613(13) 0.3960(10) -0.2281(9) Uani 0.071(11) 2 1 d
C59f C 0.4986(13) 0.6061(9) -0.3446(9) Uani 0.067(11) 2 1 d
C60f C 0.3229(17) 0.6088(12) -0.1847(9) Uani 0.095(15) 2 1 d
H7f H 0.3833 0.4049 -0.3695 Uiso 0.0825 2 1 d
H8f H 0.4227 0.3809 -0.2960 Uiso 0.0825 2 1 d
H9f H 0.2989 0.3338 -0.3394 Uiso 0.0825 2 1 d
H10f H 0.4543 0.7548 -0.3046 Uiso 0.0909 2 1 d
H11f H 0.4464 0.7646 -0.2321 Uiso 0.0909 2 1 d
H12f H 0.5487 0.7697 -0.2367 Uiso 0.0909 2 1 d
H13f H 0.2270 0.3368 -0.2623 Uiso 0.0857 2 1 d
H14f H 0.3062 0.3907 -0.1853 Uiso 0.0857 2 1 d
H15f H 0.2072 0.4041 -0.2204 Uiso 0.0857 2 1 d
H16f H 0.4846 0.5501 -0.3739 Uiso 0.0807 2 1 d
H17f H 0.4825 0.6488 -0.3728 Uiso 0.0807 2 1 d
H18f H 0.5733 0.6422 -0.3138 Uiso 0.0807 2 1 d
H19f H 0.3619 0.6071 -0.1383 Uiso 0.1135 2 1 d
H20f H 0.3392 0.6755 -0.1874 Uiso 0.1135 2 1 d
H21f H 0.2468 0.5662 -0.1961 Uiso 0.1135 2 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
B 0.001 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Nd -0.194 3.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 B3 . 2.914(15) yes
Nd1 B4 . 2.87(2) yes
Nd1 B5 . 2.761(17) yes
Nd1 B6 . 2.964(17) yes
Nd1 C40c . 2.761(8) yes
Nd1 C50c . 2.752(13) yes
Nd1 C51c . 2.791(16) yes
Nd1 C52c . 2.752(11) yes
Nd1 C53c . 2.776(17) yes
Nd2 B1 . 2.80(2) yes
Nd2 B2 2_555 2.907(18) yes
Nd2 B3 . 2.768(13) yes
Nd2 B6 2_555 2.772(15) yes
Nd2 C40b . 2.689(7) yes
Nd2 C50b . 2.773(15) yes
Nd2 C51b . 2.662(16) yes
Nd2 C52b . 2.774(14) yes
Nd2 C53b . 2.690(18) yes
Nd3 B1 . 2.82(2) yes
Nd3 B2 . 2.786(16) yes
Nd3 B4 2_555 2.871(16) yes
Nd3 B5 . 2.863(12) yes
Nd3 C40a . 2.684(12) yes
Nd3 C50a . 2.713(14) yes
Nd3 C51a . 2.729(19) yes
Nd3 C52a . 2.692(17) yes
Nd3 C53a . 2.741(17) yes
Nd4 B7 . 2.960(19) yes
Nd4 B8 2_564 3.00(2) yes
Nd4 B11 . 2.598(17) yes
Nd4 B12 . 2.728(12) yes
Nd4 C40f . 2.670(10) yes
Nd4 C50f . 2.759(11) yes
Nd4 C51f . 2.697(16) yes
Nd4 C52f . 2.724(14) yes
Nd4 C53f . 2.725(14) yes
Nd5 B9 . 2.724(18) yes
Nd5 B10 . 2.69(2) yes
Nd5 B11 2_564 2.967(18) yes
Nd5 B12 . 3.051(12) yes
Nd5 C40e . 2.681(9) yes
Nd5 C50e . 2.745(11) yes
Nd5 C51e . 2.698(17) yes
Nd5 C52e . 2.722(14) yes
Nd5 C53e . 2.719(13) yes
Nd6 B7 . 2.689(17) yes
Nd6 B8 . 2.758(17) yes
Nd6 B9 2_564 2.960(14) yes
Nd6 B10 . 3.012(17) yes
Nd6 C40d . 2.730(10) yes
Nd6 C50d . 2.684(18) yes
Nd6 C51d . 2.768(16) yes
Nd6 C52d . 2.689(19) yes
Nd6 C53d . 2.710(16) yes
C61a C65a . 1.32(3) yes
C61a C72a . 1.46(5) yes
C61a H1a . 1.00 yes
C64a C71a . 1.35(6) yes
C64a C72a . 1.45(7) yes
C64a H2a . 1.00 yes
C65a C66a . 1.36(7) yes
C65a H3a . 0.99 yes
C66a C71a . 1.23(7) yes
C66a H4a . 1.01 yes
C71a H5a . 0.98 yes
C72a H6a . 1.01 yes
C61b C65b . 1.31(6) yes
C61b C72b . 1.49(3) yes
C61b H1b . 1.00 yes
C64b C71b . 1.36(8) yes
C64b C72b . 1.45(9) yes
C64b H2b . 1.00 yes
C65b C66b . 1.35(9) yes
C65b H3b . 1.00 yes
C66b C71b . 1.22(6) yes
C66b H4b . 1.00 yes
C71b H5b . 1.00 yes
C72b H6b . 1.00 yes
C40a C51a . 1.401(16) yes
C40a C52a . 1.412(14) yes
C40a C56a . 1.541(13) yes
C50a C52a . 1.374(19) yes
C50a C53a . 1.37(2) yes
C50a C57a . 1.564(16) yes
C51a C53a . 1.397(17) yes
C51a C58a . 1.47(2) yes
C52a C59a . 1.52(2) yes
C53a C60a . 1.561(18) yes
C56a H7a . 1.001 yes
C56a H8a . 1.001 yes
C56a H9a . 0.999 yes
C57a H10a . 1.00 yes
C57a H11a . 1.00 yes
C57a H12a . 1.00 yes
C58a H13a . 0.99 yes
C58a H14a . 1.00 yes
C58a H15a . 0.99 yes
C59a H16a . 1.00 yes
C59a H17a . 1.00 yes
C59a H18a . 0.99 yes
C60a H19a . 1.00 yes
C60a H20a . 1.00 yes
C60a H21a . 1.00 yes
C40b C51b . 1.40(2) yes
C40b C52b . 1.412(18) yes
C40b C56b . 1.540(12) yes
C50b C52b . 1.370(17) yes
C50b C53b . 1.37(3) yes
C50b C57b . 1.564(19) yes
C51b C53b . 1.397(17) yes
C51b C58b . 1.48(3) yes
C52b C59b . 1.52(3) yes
C53b C60b . 1.56(2) yes
C56b H7b . 1.00 yes
C56b H8b . 0.99 yes
C56b H9b . 1.00 yes
C57b H10b . 1.00 yes
C57b H11b . 1.00 yes
C57b H12b . 0.99 yes
C58b H13b . 1.00 yes
C58b H14b . 1.00 yes
C58b H15b . 0.99 yes
C59b H16b . 1.00 yes
C59b H17b . 1.00 yes
C59b H18b . 1.00 yes
C60b H19b . 1.01 yes
C60b H20b . 0.99 yes
C60b H21b . 1.00 yes
C40c C51c . 1.40(2) yes
C40c C52c . 1.410(13) yes
C40c C56c . 1.54(2) yes
C50c C52c . 1.36(3) yes
C50c C53c . 1.37(2) yes
C50c C57c . 1.563(18) yes
C51c C53c . 1.40(2) yes
C51c C58c . 1.474(19) yes
C52c C59c . 1.52(2) yes
C53c C60c . 1.56(3) yes
C56c H7c . 0.996 yes
C56c H8c . 1.000 yes
C56c H9c . 1.001 yes
C57c H10c . 0.997 yes
C57c H11c . 1.01 yes
C57c H12c . 0.993 yes
C58c H13c . 1.003 yes
C58c H14c . 1.001 yes
C58c H15c . 0.99 yes
C59c H16c . 1.00 yes
C59c H17c . 1.000 yes
C59c H18c . 1.000 yes
C60c H19c . 0.999 yes
C60c H20c . 0.999 yes
C60c H21c . 0.99 yes
C40d C51d . 1.399(18) yes
C40d C52d . 1.407(16) yes
C40d C56d . 1.543(12) yes
C50d C52d . 1.374(18) yes
C50d C53d . 1.36(2) yes
C50d C57d . 1.564(16) yes
C51d C53d . 1.393(14) yes
C51d C58d . 1.48(2) yes
C52d C59d . 1.52(2) yes
C53d C60d . 1.563(19) yes
C56d H7d . 1.001 yes
C56d H8d . 1.00 yes
C56d H9d . 0.99 yes
C57d H10d . 1.002 yes
C57d H11d . 0.998 yes
C57d H12d . 1.00 yes
C58d H13d . 1.000 yes
C58d H14d . 1.000 yes
C58d H15d . 1.00 yes
C59d H16d . 1.000 yes
C59d H17d . 1.000 yes
C59d H18d . 1.00 yes
C60d H19d . 1.00 yes
C60d H20d . 1.002 yes
C60d H21d . 0.99 yes
C40e C51e . 1.399(17) yes
C40e C52e . 1.41(2) yes
C40e C56e . 1.538(16) yes
C50e C52e . 1.37(2) yes
C50e C53e . 1.36(3) yes
C50e C57e . 1.57(2) yes
C51e C53e . 1.39(2) yes
C51e C58e . 1.48(3) yes
C52e C59e . 1.52(2) yes
C53e C60e . 1.56(2) yes
C56e H7e . 0.997 yes
C56e H8e . 1.003 yes
C56e H9e . 1.001 yes
C57e H10e . 1.00 yes
C57e H11e . 1.00 yes
C57e H12e . 0.999 yes
C58e H13e . 1.001 yes
C58e H14e . 1.000 yes
C58e H15e . 0.999 yes
C59e H16e . 0.998 yes
C59e H17e . 1.00 yes
C59e H18e . 1.003 yes
C60e H19e . 1.00 yes
C60e H20e . 1.00 yes
C60e H21e . 0.99 yes
C40f C51f . 1.40(2) yes
C40f C52f . 1.411(15) yes
C40f C56f . 1.54(2) yes
C50f C52f . 1.37(3) yes
C50f C53f . 1.37(2) yes
C50f C57f . 1.565(19) yes
C51f C53f . 1.39(2) yes
C51f C58f . 1.47(2) yes
C52f C59f . 1.52(3) yes
C53f C60f . 1.56(4) yes
C56f H7f . 1.000 yes
C56f H8f . 1.001 yes
C56f H9f . 0.999 yes
C57f H10f . 1.00 yes
C57f H11f . 1.00 yes
C57f H12f . 0.997 yes
C58f H13f . 1.000 yes
C58f H14f . 1.003 yes
C58f H15f . 1.00 yes
C59f H16f . 1.00 yes
C59f H17f . 1.00 yes
C59f H18f . 0.996 yes
C60f H19f . 1.00 yes
C60f H20f . 1.00 yes
C60f H21f . 1.00 yes
