#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322429.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_4322429
loop_
_publ_author_name
'Peter W. Roesky'
'Markus R. Bürgstein'
_publ_contact_author
;
        Peter W. Roesky
        Universität Karlsruhe
        Engesserstr. Geb.30.45
        76128 Karlsruhe
        Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@achibm6.chemie.uni-karlsruhe.de
_publ_contact_author_fax         '049 721 661921'
_publ_contact_author_phone       '049 721 608-2855'
_publ_section_title
;
 Bridged Aminotroponiminate Complexes of the Lanthanides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5629
_journal_page_last               5632
_journal_paper_doi               10.1021/ic990533c
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C62 H92 Cl2 N8 Nd2 O4'
_chemical_formula_weight         1372.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.714(3)
_cell_length_b                   32.835(7)
_cell_length_c                   16.193(3)
_cell_measurement_temperature    203(2)
_cell_volume                     6327(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_sigmaI/netI    0.3534
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12217
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.758
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2824
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.861
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.2459
_refine_ls_R_factor_obs          0.0887
_refine_ls_shift/esd_max         -0.020
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0910P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2757
_refine_ls_wR_factor_obs         0.1987
_reflns_number_observed          3393
_reflns_number_total             10568
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990533c_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0910P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6326.9(22)
_cod_database_code               4322429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd 0.74290(9) 0.13957(3) -0.16038(8) 0.0302(3) Uani 1 d . .
Nd2 Nd 0.57499(9) 0.13318(3) 0.05432(8) 0.0288(3) Uani 1 d . .
Cl1 Cl 0.6694(5) 0.08376(15) -0.0540(4) 0.0356(12) Uani 1 d . .
Cl2 Cl 0.6617(6) 0.1885(2) -0.0488(5) 0.0413(13) Uani 1 d . .
O1 O 0.9218(13) 0.1465(5) -0.0207(11) 0.047(4) Uani 1 d . .
O2 O 0.3997(14) 0.1507(6) -0.0781(11) 0.051(5) Uani 1 d . .
O3 O 0.3030(37) 0.0203(14) -0.5251(30) 0.155(14) Uiso 1 d . .
O4 O 0.6369(61) 0.2128(22) -0.5070(46) 0.230(25) Uiso 1 d . .
N1 N 0.8605(17) 0.0867(6) -0.1995(14) 0.043(5) Uani 1 d . .
N2 N 0.8774(18) 0.1650(5) -0.2218(13) 0.040(5) Uani 1 d . .
N3 N 0.6480(16) 0.1943(6) -0.2558(14) 0.041(5) Uani 1 d . .
N4 N 0.5755(14) 0.1229(6) -0.2797(13) 0.040(5) Uani 1 d . .
N5 N 0.7339(16) 0.1053(5) 0.1732(11) 0.031(4) Uani 1 d . .
N6 N 0.6936(18) 0.1806(6) 0.1589(14) 0.044(5) Uani 1 d . .
N7 N 0.4666(14) 0.1647(5) 0.1356(11) 0.026(3) Uiso 1 d . .
N8 N 0.4363(16) 0.0890(6) 0.0918(13) 0.040(5) Uani 1 d . .
C1 C 0.9362(19) 0.0981(7) -0.2348(16) 0.035(5) Uiso 1 d . .
C2 C 1.0187(22) 0.0706(8) -0.2438(18) 0.048(6) Uiso 1 d . .
H2 H 1.0240(22) 0.0462(8) -0.2124(18) 0.057 Uiso 1 calc R .
C3 C 1.0909(24) 0.0727(8) -0.2886(19) 0.052(6) Uiso 1 d . .
H3 H 1.1388(24) 0.0501(8) -0.2807(19) 0.063 Uiso 1 calc R .
C4 C 1.1056(28) 0.1018(10) -0.3425(23) 0.068(8) Uiso 1 d . .
H4 H 1.1567(28) 0.0959(10) -0.3709(23) 0.082 Uiso 1 calc R .
C5 C 1.0558(26) 0.1377(11) -0.3595(21) 0.072(7) Uiso 1 d . .
H5 H 1.0755(26) 0.1541(11) -0.3995(21) 0.086 Uiso 1 calc R .
C6 C 0.9746(21) 0.1554(7) -0.3250(17) 0.044(5) Uiso 1 d . .
H6 H 0.9460(21) 0.1808(7) -0.3492(17) 0.053 Uiso 1 calc R .
C7 C 0.9315(15) 0.1405(6) -0.2606(13) 0.027(4) Uiso 1 d . .
C8 C 0.8849(22) 0.2096(7) -0.2340(18) 0.047(6) Uiso 1 d . .
H8A H 0.8510(22) 0.2164(7) -0.2969(18) 0.057 Uiso 1 calc R .
H8B H 0.9640(22) 0.2179(7) -0.2137(18) 0.057 Uiso 1 calc R .
C9 C 0.8252(19) 0.2323(7) -0.1832(16) 0.036(5) Uiso 1 d . .
H9A H 0.8605(19) 0.2590(7) -0.1666(16) 0.043 Uiso 1 calc R .
H9B H 0.8341(19) 0.2173(7) -0.1288(16) 0.043 Uiso 1 calc R .
C10 C 0.6997(19) 0.2382(6) -0.2352(16) 0.038(5) Uiso 1 d . .
H10A H 0.6886(19) 0.2531(6) -0.2900(16) 0.045 Uiso 1 calc R .
H10B H 0.6642(19) 0.2535(6) -0.2001(16) 0.045 Uiso 1 calc R .
C11 C 0.5468(18) 0.1908(6) -0.3143(15) 0.031(4) Uiso 1 d . .
C12 C 0.4792(18) 0.2253(6) -0.3622(15) 0.035(4) Uiso 1 d . .
H12 H 0.5136(18) 0.2502(6) -0.3396(15) 0.042 Uiso 1 calc R .
C13 C 0.3797(21) 0.2313(8) -0.4308(18) 0.048(6) Uiso 1 d . .
H13 H 0.3575(21) 0.2584(8) -0.4456(18) 0.058 Uiso 1 calc R .
C14 C 0.3127(23) 0.2030(8) -0.4776(18) 0.049(6) Uiso 1 d . .
H14 H 0.2506(23) 0.2121(8) -0.5256(18) 0.059 Uiso 1 calc R .
C15 C 0.3221(24) 0.1615(8) -0.4649(19) 0.054(6) Uiso 1 d . .
H15 H 0.2636(24) 0.1464(8) -0.5052(19) 0.065 Uiso 1 calc R .
C16 C 0.4047(20) 0.1376(8) -0.4016(16) 0.049(5) Uiso 1 d . .
H16 H 0.3901(20) 0.1095(8) -0.4046(16) 0.058 Uiso 1 calc R .
C17 C 0.5053(18) 0.1496(6) -0.3349(15) 0.032(4) Uiso 1 d . .
C18 C 0.8465(24) 0.0454(8) -0.1668(19) 0.052(6) Uiso 1 d . .
H18 H 0.7755(24) 0.0464(8) -0.1547(19) 0.063 Uiso 1 calc R .
C19 C 0.9409(26) 0.0387(10) -0.0759(21) 0.064(7) Uiso 1 d . .
H19A H 0.9333(110) 0.0118(23) -0.0539(66) 0.096 Uiso 1 calc R .
H19B H 0.9346(109) 0.0591(37) -0.0345(44) 0.096 Uiso 1 calc R .
H19C H 1.0136(26) 0.0410(67) -0.0824(34) 0.096 Uiso 1 calc R .
C20 C 0.8320(22) 0.0102(8) -0.2339(18) 0.049(6) Uiso 1 d . .
H20A H 0.7901(126) 0.0200(16) -0.2929(23) 0.073 Uiso 1 calc R .
H20B H 0.7914(130) -0.0120(22) -0.2194(71) 0.073 Uiso 1 calc R .
H20C H 0.9053(22) 0.0008(36) -0.2314(82) 0.073 Uiso 1 calc R .
C21 C 0.5566(17) 0.0777(6) -0.2968(14) 0.027(4) Uiso 1 d . .
H21 H 0.6227(17) 0.0656(6) -0.2506(14) 0.032 Uiso 1 calc R .
C22 C 0.4580(24) 0.0594(8) -0.2758(20) 0.056(6) Uiso 1 d . .
H22A H 0.4576(107) 0.0301(10) -0.2828(134) 0.084 Uiso 1 calc R .
H22B H 0.3880(25) 0.0706(47) -0.3157(87) 0.084 Uiso 1 calc R .
H22C H 0.4659(91) 0.0660(53) -0.2154(45) 0.084 Uiso 1 calc R .
C23 C 0.5672(25) 0.0613(9) -0.3812(20) 0.057(7) Uiso 1 d . .
H23A H 0.4961(52) 0.0646(56) -0.4294(32) 0.086 Uiso 1 calc R .
H23B H 0.5869(167) 0.0327(17) -0.3738(48) 0.086 Uiso 1 calc R .
H23C H 0.6253(115) 0.0763(41) -0.3943(73) 0.086 Uiso 1 calc R .
C24 C 0.8064(19) 0.1276(7) 0.2371(16) 0.039(5) Uiso 1 d . .
C25 C 0.8900(24) 0.1107(8) 0.3141(19) 0.054(6) Uiso 1 d . .
H25 H 0.8856(24) 0.0825(8) 0.3212(19) 0.064 Uiso 1 calc R .
C26 C 0.9767(33) 0.1304(13) 0.3795(26) 0.091(10) Uiso 1 d . .
H26 H 1.0182(33) 0.1124(13) 0.4243(26) 0.109 Uiso 1 calc R .
C27 C 1.0145(32) 0.1672(11) 0.3943(26) 0.080(9) Uiso 1 d . .
H27 H 1.0768(32) 0.1719(11) 0.4459(26) 0.096 Uiso 1 calc R .
C28 C 0.9701(25) 0.2002(8) 0.3398(20) 0.054(6) Uiso 1 d . .
H28 H 1.0087(25) 0.2250(8) 0.3553(20) 0.065 Uiso 1 calc R .
C29 C 0.8725(21) 0.2001(7) 0.2632(17) 0.045(5) Uiso 1 d . .
H29 H 0.8609(21) 0.2253(7) 0.2337(17) 0.054 Uiso 1 calc R .
C30 C 0.7870(23) 0.1712(8) 0.2194(18) 0.046(5) Uiso 1 d . .
C31 C 0.6564(20) 0.2247(7) 0.1441(17) 0.042(5) Uiso 1 d . .
H31A H 0.6756(20) 0.2380(7) 0.2017(17) 0.050 Uiso 1 calc R .
H31B H 0.6994(20) 0.2382(7) 0.1123(17) 0.050 Uiso 1 calc R .
C32 C 0.5355(19) 0.2311(7) 0.0945(16) 0.039(5) Uiso 1 d . .
H32A H 0.5153(19) 0.2202(7) 0.0346(16) 0.047 Uiso 1 calc R .
H32B H 0.5179(19) 0.2603(7) 0.0905(16) 0.047 Uiso 1 calc R .
C33 C 0.4670(18) 0.2081(6) 0.1463(15) 0.032(4) Uiso 1 d . .
H33A H 0.5001(18) 0.2147(6) 0.2092(15) 0.038 Uiso 1 calc R .
H33B H 0.3892(18) 0.2179(6) 0.1249(15) 0.038 Uiso 1 calc R .
C34 C 0.4242(17) 0.1395(7) 0.1832(13) 0.033(4) Uiso 1 d . .
C35 C 0.3789(17) 0.1608(6) 0.2460(14) 0.027(4) Uiso 1 d . .
H35 H 0.3656(17) 0.1889(6) 0.2375(14) 0.032 Uiso 1 calc R .
C36 C 0.3552(21) 0.1435(8) 0.3141(17) 0.051(6) Uiso 1 d . .
H36 H 0.3323(21) 0.1624(8) 0.3480(17) 0.062 Uiso 1 calc R .
C37 C 0.3580(24) 0.1042(8) 0.3431(20) 0.056(6) Uiso 1 d . .
H37 H 0.3362(24) 0.0993(8) 0.3919(20) 0.067 Uiso 1 calc R .
C38 C 0.3911(24) 0.0710(8) 0.3045(19) 0.055(6) Uiso 1 d . .
H38 H 0.4020(24) 0.0465(8) 0.3367(19) 0.066 Uiso 1 calc R .
C39 C 0.4099(22) 0.0689(8) 0.2278(18) 0.049(6) Uiso 1 d . .
H39 H 0.4145(22) 0.0416(8) 0.2115(18) 0.059 Uiso 1 calc R .
C40 C 0.4244(19) 0.0954(7) 0.1655(16) 0.037(5) Uiso 1 d . .
C41 C 0.7351(21) 0.0605(7) 0.1745(17) 0.043(5) Uiso 1 d . .
H41 H 0.6726(21) 0.0532(7) 0.1196(17) 0.052 Uiso 1 calc R .
C42 C 0.7005(22) 0.0394(7) 0.2489(17) 0.045(5) Uiso 1 d . .
H42A H 0.6755(141) 0.0118(19) 0.2312(53) 0.068 Uiso 1 calc R .
H42B H 0.6401(101) 0.0548(31) 0.2577(83) 0.068 Uiso 1 calc R .
H42C H 0.7648(44) 0.0388(48) 0.3035(34) 0.068 Uiso 1 calc R .
C43 C 0.8398(20) 0.0396(7) 0.1621(16) 0.040(5) Uiso 1 d . .
H43A H 0.8399(75) 0.0453(42) 0.1033(39) 0.061 Uiso 1 calc R .
H43B H 0.8361(75) 0.0104(8) 0.1697(109) 0.061 Uiso 1 calc R .
H43C H 0.9082(21) 0.0501(36) 0.2056(68) 0.061 Uiso 1 calc R .
C44 C 0.4009(18) 0.0470(6) 0.0533(15) 0.031(4) Uiso 1 d . .
H44 H 0.4443(18) 0.0260(6) 0.0956(15) 0.038 Uiso 1 calc R .
C45 C 0.2783(25) 0.0415(9) 0.0361(21) 0.063(7) Uiso 1 d . .
H45A H 0.2534(48) 0.0157(31) 0.0060(129) 0.094 Uiso 1 calc R .
H45B H 0.2365(30) 0.0636(35) -0.0007(118) 0.094 Uiso 1 calc R .
H45C H 0.2653(34) 0.0415(67) 0.0916(23) 0.094 Uiso 1 calc R .
C46 C 0.4213(27) 0.0425(9) -0.0329(20) 0.062(7) Uiso 1 d . .
H46A H 0.5010(32) 0.0451(67) -0.0222(29) 0.093 Uiso 1 calc R .
H46B H 0.3805(144) 0.0635(39) -0.0737(52) 0.093 Uiso 1 calc R .
H46C H 0.3954(167) 0.0159(25) -0.0582(73) 0.093 Uiso 1 calc R .
C47 C 1.0372(23) 0.1501(9) -0.0181(20) 0.056(7) Uiso 1 d . .
H47A H 1.0551(23) 0.1273(9) -0.0499(20) 0.067 Uiso 1 calc R .
H47B H 1.0465(23) 0.1755(9) -0.0466(20) 0.067 Uiso 1 calc R .
C48 C 1.1113(29) 0.1498(10) 0.0723(22) 0.072(9) Uiso 1 d . .
H48A H 1.1480(29) 0.1764(10) 0.0880(22) 0.086 Uiso 1 calc R .
H48B H 1.1696(29) 0.1291(10) 0.0810(22) 0.086 Uiso 1 calc R .
C49 C 1.0465(27) 0.1411(11) 0.1267(22) 0.075(8) Uiso 1 d . .
H49A H 1.0661(27) 0.1599(11) 0.1768(22) 0.090 Uiso 1 calc R .
H49B H 1.0605(27) 0.1132(11) 0.1493(22) 0.090 Uiso 1 calc R .
C50 C 0.9289(20) 0.1461(7) 0.0707(16) 0.041(5) Uiso 1 d . .
H50A H 0.8840(20) 0.1236(7) 0.0805(16) 0.050 Uiso 1 calc R .
H50B H 0.8995(20) 0.1717(7) 0.0851(16) 0.050 Uiso 1 calc R .
C51 C 0.2900(29) 0.1593(11) -0.0733(25) 0.073(9) Uiso 1 d . .
H51A H 0.2443(29) 0.1346(11) -0.0812(25) 0.087 Uiso 1 calc R .
H51B H 0.2963(29) 0.1723(11) -0.0172(25) 0.087 Uiso 1 calc R .
C52 C 0.2475(51) 0.1853(19) -0.1420(40) 0.135(18) Uiso 1 d . .
H52A H 0.2423(51) 0.2124(19) -0.1187(40) 0.162 Uiso 1 calc R .
H52B H 0.1711(51) 0.1765(19) -0.1770(40) 0.162 Uiso 1 calc R .
C53 C 0.3157(48) 0.1884(18) -0.2030(40) 0.132(17) Uiso 1 d . .
H53A H 0.2702(48) 0.1834(18) -0.2650(40) 0.158 Uiso 1 calc R .
H53B H 0.3554(48) 0.2144(18) -0.1971(40) 0.158 Uiso 1 calc R .
C54 C 0.3872(32) 0.1562(11) -0.1649(25) 0.077(9) Uiso 1 d . .
H54A H 0.3573(32) 0.1312(11) -0.1978(25) 0.092 Uiso 1 calc R .
H54B H 0.4610(32) 0.1615(11) -0.1692(25) 0.092 Uiso 1 calc R .
C55 C 0.3031(40) -0.0090(15) -0.4696(35) 0.117(15) Uiso 1 d . .
H55A H 0.3159(40) 0.0017(15) -0.4103(35) 0.141 Uiso 1 calc R .
H55B H 0.3600(40) -0.0297(15) -0.4664(35) 0.141 Uiso 1 calc R .
C56 C 0.1730(56) -0.0275(21) -0.5160(48) 0.159(22) Uiso 1 d . .
H56A H 0.1663(56) -0.0455(21) -0.5659(48) 0.191 Uiso 1 calc R .
H56B H 0.1480(56) -0.0420(21) -0.4732(48) 0.191 Uiso 1 calc R .
C57 C 0.1102(44) 0.0124(16) -0.5456(37) 0.119(15) Uiso 1 d . .
H57A H 0.0537(44) 0.0103(16) -0.6050(37) 0.143 Uiso 1 calc R .
H57B H 0.0742(44) 0.0216(16) -0.5044(37) 0.143 Uiso 1 calc R .
C58 C 0.1969(45) 0.0377(18) -0.5441(42) 0.132(17) Uiso 1 d . .
H58A H 0.2032(45) 0.0591(18) -0.5004(42) 0.158 Uiso 1 calc R .
H58B H 0.1762(45) 0.0509(18) -0.6018(42) 0.158 Uiso 1 calc R .
C59 C 0.6537(53) 0.1656(19) -0.4862(41) 0.136(18) Uiso 1 d . .
H59A H 0.7066(53) 0.1611(19) -0.4261(41) 0.163 Uiso 1 calc R .
H59B H 0.5820(53) 0.1526(19) -0.4922(41) 0.163 Uiso 1 calc R .
C60 C 0.6939(58) 0.1508(20) -0.5446(46) 0.157(23) Uiso 1 d . .
H60A H 0.6359(58) 0.1363(20) -0.5918(46) 0.188 Uiso 1 calc R .
H60B H 0.7574(58) 0.1325(20) -0.5169(46) 0.188 Uiso 1 calc R .
C61 C 0.7315(67) 0.1894(24) -0.5793(53) 0.178(26) Uiso 1 d . .
H61A H 0.8097(67) 0.1870(24) -0.5760(53) 0.213 Uiso 1 calc R .
H61B H 0.6838(67) 0.1946(24) -0.6407(53) 0.213 Uiso 1 calc R .
C62 C 0.7197(63) 0.2232(22) -0.5201(48) 0.159(24) Uiso 1 d . .
H62A H 0.7849(63) 0.2245(22) -0.4652(48) 0.191 Uiso 1 calc R .
H62B H 0.7094(63) 0.2497(22) -0.5498(48) 0.191 Uiso 1 calc R .
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Nd1 N3 63.1(7) . . ?
N4 Nd1 N2 107.8(6) . . ?
N3 Nd1 N2 75.2(6) . . ?
N4 Nd1 N1 94.4(7) . . ?
N3 Nd1 N1 124.3(6) . . ?
N2 Nd1 N1 64.1(6) . . ?
N4 Nd1 O1 170.9(6) . . ?
N3 Nd1 O1 125.7(6) . . ?
N2 Nd1 O1 78.3(6) . . ?
N1 Nd1 O1 82.2(6) . . ?
N4 Nd1 Cl2 102.9(5) . . ?
N3 Nd1 Cl2 77.0(5) . . ?
N2 Nd1 Cl2 122.1(4) . . ?
N1 Nd1 Cl2 157.5(5) . . ?
O1 Nd1 Cl2 78.5(4) . . ?
N4 Nd1 Cl1 87.3(4) . . ?
N3 Nd1 Cl1 131.6(4) . . ?
N2 Nd1 Cl1 153.1(5) . . ?
N1 Nd1 Cl1 93.3(4) . . ?
O1 Nd1 Cl1 84.5(4) . . ?
Cl2 Nd1 Cl1 73.51(13) . . ?
N6 Nd2 N5 62.9(7) . . ?
N6 Nd2 N7 71.3(6) . . ?
N5 Nd2 N7 101.7(5) . . ?
N6 Nd2 N8 121.5(6) . . ?
N5 Nd2 N8 92.8(6) . . ?
N7 Nd2 N8 62.5(5) . . ?
N6 Nd2 O2 126.2(7) . . ?
N5 Nd2 O2 170.8(6) . . ?
N7 Nd2 O2 82.3(5) . . ?
N8 Nd2 O2 81.6(6) . . ?
N6 Nd2 Cl2 74.4(5) . . ?
N5 Nd2 Cl2 108.1(4) . . ?
N7 Nd2 Cl2 116.1(4) . . ?
N8 Nd2 Cl2 158.4(5) . . ?
O2 Nd2 Cl2 77.0(4) . . ?
N6 Nd2 Cl1 119.5(4) . . ?
N5 Nd2 Cl1 82.2(4) . . ?
N7 Nd2 Cl1 168.8(4) . . ?
N8 Nd2 Cl1 107.1(4) . . ?
O2 Nd2 Cl1 92.4(4) . . ?
Cl2 Nd2 Cl1 71.81(13) . . ?
Nd1 Cl1 Nd2 107.0(2) . . ?
Nd1 Cl2 Nd2 107.6(2) . . ?
C50 O1 C47 105.7(19) . . ?
C50 O1 Nd1 127.6(13) . . ?
C47 O1 Nd1 126.7(14) . . ?
C54 O2 C51 105.2(24) . . ?
C54 O2 Nd2 130.0(18) . . ?
C51 O2 Nd2 124.7(16) . . ?
C55 O3 C58 102.6(44) . . ?
C62 O4 C59 104.8(60) . . ?
C1 N1 C18 127.1(17) . . ?
C1 N1 Nd1 119.8(14) . . ?
C18 N1 Nd1 112.5(12) . . ?
C7 N2 C8 117.4(17) . . ?
C7 N2 Nd1 122.5(13) . . ?
C8 N2 Nd1 118.9(12) . . ?
C11 N3 C10 117.8(18) . . ?
C11 N3 Nd1 123.0(13) . . ?
C10 N3 Nd1 118.2(14) . . ?
C17 N4 C21 119.6(19) . . ?
C17 N4 Nd1 125.8(16) . . ?
C21 N4 Nd1 114.4(12) . . ?
C24 N5 C41 122.4(19) . . ?
C24 N5 Nd2 124.2(14) . . ?
C41 N5 Nd2 112.9(14) . . ?
C30 N6 C31 120.3(21) . . ?
C30 N6 Nd2 124.3(16) . . ?
C31 N6 Nd2 115.1(16) . . ?
C34 N7 C33 121.2(15) . . ?
C34 N7 Nd2 117.3(12) . . ?
C33 N7 Nd2 120.4(10) . . ?
C40 N8 C44 114.8(17) . . ?
C40 N8 Nd2 117.1(15) . . ?
C44 N8 Nd2 123.8(10) . . ?
N1 C1 C2 122.2(21) . . ?
N1 C1 C7 115.5(17) . . ?
C2 C1 C7 122.3(18) . . ?
C3 C2 C1 133.0(23) . . ?
C2 C3 C4 130.9(27) . . ?
C5 C4 C3 127.0(29) . . ?
C4 C5 C6 128.9(29) . . ?
C7 C6 C5 130.6(25) . . ?
N2 C7 C6 121.7(20) . . ?
N2 C7 C1 114.6(16) . . ?
C6 C7 C1 123.6(17) . . ?
N2 C8 C9 110.4(18) . . ?
C8 C9 C10 113.1(21) . . ?
C9 C10 N3 106.2(17) . . ?
N3 C11 C17 115.8(19) . . ?
N3 C11 C12 123.9(19) . . ?
C17 C11 C12 120.1(21) . . ?
C13 C12 C11 137.7(22) . . ?
C14 C13 C12 126.5(26) . . ?
C13 C14 C15 127.8(29) . . ?
C14 C15 C16 131.2(27) . . ?
C17 C16 C15 129.9(25) . . ?
N4 C17 C16 122.6(20) . . ?
N4 C17 C11 110.8(21) . . ?
C16 C17 C11 126.6(21) . . ?
N1 C18 C20 115.3(21) . . ?
N1 C18 C19 108.5(23) . . ?
C20 C18 C19 114.9(23) . . ?
N4 C21 C23 117.0(17) . . ?
N4 C21 C22 115.7(16) . . ?
C23 C21 C22 113.5(20) . . ?
N5 C24 C25 124.0(21) . . ?
N5 C24 C30 111.2(22) . . ?
C25 C24 C30 124.8(23) . . ?
C26 C25 C24 128.9(29) . . ?
C27 C26 C25 136.0(42) . . ?
C26 C27 C28 124.8(41) . . ?
C27 C28 C29 126.5(29) . . ?
C28 C29 C30 135.7(25) . . ?
N6 C30 C29 123.7(24) . . ?
N6 C30 C24 115.6(23) . . ?
C29 C30 C24 120.4(25) . . ?
C32 C31 N6 115.5(19) . . ?
C31 C32 C33 107.6(20) . . ?
N7 C33 C32 112.8(15) . . ?
N7 C34 C40 117.1(16) . . ?
N7 C34 C35 115.0(18) . . ?
C40 C34 C35 127.9(16) . . ?
C36 C35 C34 126.7(20) . . ?
C35 C36 C37 133.0(23) . . ?
C36 C37 C38 124.0(24) . . ?
C39 C38 C37 129.3(27) . . ?
C38 C39 C40 138.3(25) . . ?
N8 C40 C39 131.7(22) . . ?
N8 C40 C34 110.7(18) . . ?
C39 C40 C34 117.6(19) . . ?
N5 C41 C43 116.1(18) . . ?
N5 C41 C42 116.3(17) . . ?
C43 C41 C42 112.5(21) . . ?
C45 C44 C46 108.7(23) . . ?
C45 C44 N8 109.0(17) . . ?
C46 C44 N8 110.3(17) . . ?
C48 C47 O1 108.8(21) . . ?
C47 C48 C49 108.4(27) . . ?
C48 C49 C50 106.3(27) . . ?
O1 C50 C49 108.4(19) . . ?
C52 C51 O2 101.1(30) . . ?
C51 C52 C53 114.8(45) . . ?
C54 C53 C52 95.3(41) . . ?
O2 C54 C53 112.2(34) . . ?
O3 C55 C56 101.3(45) . . ?
C57 C56 C55 98.8(50) . . ?
C58 C57 C56 100.7(52) . . ?
C57 C58 O3 117.8(58) . . ?
C60 C59 O4 105.4(51) . . ?
C59 C60 C61 102.1(61) . . ?
C62 C61 C60 105.2(58) . . ?
O4 C62 C61 101.2(65) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N4 2.38(2) . ?
Nd1 N3 2.40(2) . ?
Nd1 N2 2.41(2) . ?
Nd1 N1 2.51(2) . ?
Nd1 O1 2.59(2) . ?
Nd1 Cl2 2.868(6) . ?
Nd1 Cl1 2.886(5) . ?
Nd2 N6 2.40(2) . ?
Nd2 N5 2.43(2) . ?
Nd2 N7 2.445(14) . ?
Nd2 N8 2.52(2) . ?
Nd2 O2 2.56(2) . ?
Nd2 Cl2 2.934(6) . ?
Nd2 Cl1 2.938(5) . ?
O1 C50 1.45(3) . ?
O1 C47 1.46(3) . ?
O2 C54 1.37(4) . ?
O2 C51 1.45(3) . ?
O3 C55 1.32(6) . ?
O3 C58 1.39(6) . ?
O4 C62 1.19(7) . ?
O4 C59 1.58(8) . ?
N1 C1 1.33(2) . ?
N1 C18 1.49(3) . ?
N2 C7 1.35(2) . ?
N2 C8 1.49(3) . ?
N3 C11 1.31(3) . ?
N3 C10 1.57(3) . ?
N4 C17 1.34(3) . ?
N4 C21 1.51(3) . ?
N5 C24 1.34(3) . ?
N5 C41 1.47(3) . ?
N6 C30 1.28(3) . ?
N6 C31 1.51(3) . ?
N7 C34 1.36(2) . ?
N7 C33 1.44(2) . ?
N8 C40 1.27(3) . ?
N8 C44 1.52(3) . ?
C1 C2 1.43(3) . ?
C1 C7 1.45(3) . ?
C2 C3 1.36(3) . ?
C3 C4 1.35(4) . ?
C4 C5 1.32(5) . ?
C5 C6 1.46(3) . ?
C6 C7 1.43(3) . ?
C8 C9 1.50(3) . ?
C9 C10 1.53(3) . ?
C11 C17 1.45(3) . ?
C11 C12 1.47(3) . ?
C12 C13 1.37(3) . ?
C13 C14 1.31(4) . ?
C14 C15 1.38(3) . ?
C15 C16 1.42(4) . ?
C16 C17 1.41(3) . ?
C18 C20 1.55(4) . ?
C18 C19 1.55(4) . ?
C21 C23 1.52(3) . ?
C21 C22 1.53(3) . ?
C24 C25 1.43(4) . ?
C24 C30 1.46(3) . ?
C25 C26 1.39(5) . ?
C26 C27 1.29(5) . ?
C27 C28 1.39(4) . ?
C28 C29 1.41(4) . ?
C29 C30 1.43(4) . ?
C31 C32 1.48(3) . ?
C32 C33 1.60(3) . ?
C34 C40 1.48(3) . ?
C34 C35 1.51(2) . ?
C35 C36 1.36(3) . ?
C36 C37 1.37(4) . ?
C37 C38 1.39(4) . ?
C38 C39 1.35(3) . ?
C39 C40 1.39(3) . ?
C41 C43 1.57(3) . ?
C41 C42 1.58(3) . ?
C44 C45 1.50(3) . ?
C44 C46 1.51(3) . ?
C47 C48 1.43(4) . ?
C48 C49 1.43(4) . ?
C49 C50 1.46(4) . ?
C51 C52 1.35(6) . ?
C52 C53 1.53(6) . ?
C53 C54 1.39(6) . ?
C55 C56 1.67(8) . ?
C56 C57 1.52(8) . ?
C57 C58 1.37(6) . ?
C59 C60 1.32(7) . ?
C60 C61 1.53(9) . ?
C61 C62 1.51(9) . ?
