#------------------------------------------------------------------------------
#$Date: 2016-01-06 11:32:50 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173570 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344461.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_4344461
loop_
_publ_author_name
'Brown, Jessie L.'
'Davis, Benjamin L.'
'Scott, Brian L.'
'Gaunt, Andrew J.'
_publ_section_title
;
 Early-Lanthanide(III) Acetonitrile-Solvento Adducts with Iodide and
 Noncoordinating Anions.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11958
_journal_page_last               11968
_journal_paper_doi               10.1021/acs.inorgchem.5b02291
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C44 H66 I12 N22 Nd4'
_chemical_formula_weight         3002.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.451(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9128(14)
_cell_length_b                   23.5137(19)
_cell_length_c                   20.9519(17)
_cell_measurement_temperature    100(1)
_cell_volume                     8822.0(12)
_computing_cell_refinement       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT, v. 8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Bruker Triumph curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            147659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.554
_exptl_absorpt_correction_T_max  0.5602
_exptl_absorpt_correction_T_min  0.4203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2014/3 (Bruker AXS, 2013)'
_exptl_crystal_colour            lavender
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         5.415
_refine_diff_density_min         -6.442
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         22537
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.622
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                19558
_reflns_number_total             22537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02291_si_002.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
'Adding full bibliography for 4344459--4344465.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4344461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.31727(3) 0.74385(2) 0.99310(3) 0.01771(12) Uani 1 1 d . . .
Nd2 Nd 0.17625(3) 0.26329(2) 0.74387(3) 0.01856(12) Uani 1 1 d . . .
Nd3 Nd 0.0000 0.5000 0.0000 0.01736(15) Uani 1 2 d S . .
Nd4 Nd 0.44705(3) -0.01561(2) 0.76250(3) 0.02012(12) Uani 1 1 d . . .
Nd5 Nd 1.0000 0.0000 1.0000 0.01416(14) Uani 1 2 d S . .
I1 I 0.03913(5) 0.62375(3) 0.04344(4) 0.03171(18) Uani 1 1 d . . .
I2 I 0.06728(4) 0.45269(4) 0.12616(4) 0.0363(2) Uani 1 1 d . . .
I3 I 0.15799(5) 0.48955(4) -0.05531(4) 0.0376(2) Uani 1 1 d . . .
I4 I 0.60109(4) -0.06797(3) 0.78278(4) 0.02890(17) Uani 1 1 d . . .
I5 I 0.36705(5) -0.13015(3) 0.76566(4) 0.03196(18) Uani 1 1 d . . .
I6 I 0.45034(6) -0.03031(5) 0.61668(4) 0.0474(3) Uani 1 1 d . . .
I7 I 0.48283(6) 0.11216(4) 0.75109(6) 0.0448(2) Uani 1 1 d . . .
I8 I 0.98103(5) 0.06118(4) 1.12902(4) 0.03314(19) Uani 1 1 d . . .
I9 I 1.09571(4) 0.10234(3) 0.95231(3) 0.02294(15) Uani 1 1 d . . .
I10 I 0.86147(4) 0.06071(3) 0.94165(4) 0.02656(16) Uani 1 1 d . . .
I11 I 0.43217(5) -0.00145(4) 0.90814(4) 0.0351(2) Uani 1 1 d . . .
I12 I 0.35200(6) 0.26829(5) 0.99871(4) 0.0435(2) Uani 1 1 d . . .
N1 N 0.3348(6) 0.7347(4) 0.8690(5) 0.026(2) Uani 1 1 d . A .
N2 N 0.4296(6) 0.8058(4) 0.9646(5) 0.028(2) Uani 1 1 d . A .
N3 N 0.2527(7) 0.8272(5) 0.9354(5) 0.032(2) Uani 1 1 d . A .
N4 N 0.3268(6) 0.8343(5) 1.0643(5) 0.032(2) Uani 1 1 d . A .
N5 N 0.1941(6) 0.7625(4) 1.0518(5) 0.026(2) Uani 1 1 d . A .
N6 N 0.4116(6) 0.7303(4) 1.0872(5) 0.029(2) Uani 1 1 d . A .
N7 N 0.2807(6) 0.6573(5) 1.0597(6) 0.038(3) Uani 1 1 d . A .
N8 N 0.2101(5) 0.6909(5) 0.9349(5) 0.029(2) Uani 1 1 d . A .
N10 N 0.0778(5) 0.1859(4) 0.7653(5) 0.0224(18) Uani 1 1 d . . .
N11 N 0.2472(6) 0.1889(5) 0.8083(5) 0.033(2) Uani 1 1 d . . .
N12 N 0.1383(6) 0.2654(4) 0.8623(5) 0.029(2) Uani 1 1 d . . .
N13 N 0.2554(6) 0.3348(4) 0.8104(4) 0.026(2) Uani 1 1 d . . .
N14 N 0.0927(8) 0.3461(7) 0.7657(6) 0.057(4) Uani 1 1 d . . .
N15 N 0.2048(6) 0.3377(5) 0.6591(6) 0.034(2) Uani 1 1 d . . .
N16 N 0.2023(7) 0.1832(5) 0.6645(6) 0.037(3) Uani 1 1 d . . .
N17 N 0.3162(5) 0.2604(4) 0.7119(4) 0.0244(19) Uani 1 1 d . . .
N18 N 0.0705(6) 0.2668(5) 0.6575(5) 0.030(2) Uani 1 1 d . . .
N19 N 0.3102(6) 0.0205(4) 0.7584(5) 0.027(2) Uani 1 1 d . . .
C1 C 0.3320(6) 0.7254(5) 0.8161(6) 0.024(2) Uani 1 1 d . . .
C2 C 0.3284(9) 0.7111(6) 0.7483(7) 0.040(3) Uani 1 1 d . A .
H2A H 0.3716 0.6877 0.7377 0.060 Uiso 1 1 calc R . .
H2B H 0.3287 0.7461 0.7229 0.060 Uiso 1 1 calc R . .
H2C H 0.2823 0.6899 0.7387 0.060 Uiso 1 1 calc R . .
C3 C 0.4790(6) 0.8349(5) 0.9620(5) 0.020(2) Uani 1 1 d . . .
C4 C 0.5445(6) 0.8716(5) 0.9572(6) 0.027(2) Uani 1 1 d . A .
H4A H 0.5892 0.8506 0.9715 0.041 Uiso 1 1 calc R . .
H4B H 0.5383 0.9052 0.9842 0.041 Uiso 1 1 calc R . .
H4C H 0.5500 0.8835 0.9128 0.041 Uiso 1 1 calc R . .
C5 C 0.2452(6) 0.8724(5) 0.9176(6) 0.025(2) Uani 1 1 d . . .
C6 C 0.2319(8) 0.9314(6) 0.8948(8) 0.042(3) Uani 1 1 d . A .
H6A H 0.2149 0.9306 0.8500 0.063 Uiso 1 1 calc R . .
H6B H 0.2784 0.9532 0.8988 0.063 Uiso 1 1 calc R . .
H6C H 0.1937 0.9494 0.9207 0.063 Uiso 1 1 calc R . .
C7 C 0.3364(7) 0.8766(6) 1.0879(6) 0.033(3) Uani 1 1 d . . .
C8 C 0.3513(9) 0.9325(7) 1.1168(10) 0.059(5) Uani 1 1 d . A .
H8A H 0.3693 0.9587 1.0842 0.089 Uiso 1 1 calc R . .
H8B H 0.3894 0.9287 1.1510 0.089 Uiso 1 1 calc R . .
H8C H 0.3053 0.9476 1.1346 0.089 Uiso 1 1 calc R . .
C9 C 0.1392(7) 0.7715(5) 1.0755(5) 0.023(2) Uani 1 1 d . . .
C10 C 0.0670(7) 0.7819(5) 1.1051(6) 0.029(3) Uani 1 1 d . A .
H10A H 0.0483 0.8195 1.0921 0.044 Uiso 1 1 calc R . .
H10B H 0.0734 0.7807 1.1516 0.044 Uiso 1 1 calc R . .
H10C H 0.0313 0.7526 1.0912 0.044 Uiso 1 1 calc R . .
C11 C 0.4629(7) 0.7233(5) 1.1193(6) 0.028(2) Uani 1 1 d . . .
C12 C 0.5271(8) 0.7148(7) 1.1608(7) 0.040(3) Uani 1 1 d . A .
H12A H 0.5724 0.7148 1.1356 0.060 Uiso 1 1 calc R . .
H12B H 0.5226 0.6783 1.1829 0.060 Uiso 1 1 calc R . .
H12C H 0.5300 0.7456 1.1923 0.060 Uiso 1 1 calc R . .
C13 C 0.2637(7) 0.6144(5) 1.0799(6) 0.030(3) Uani 1 1 d . . .
C14 C 0.2390(8) 0.5614(5) 1.1089(6) 0.032(3) Uani 1 1 d . A .
H14A H 0.2602 0.5584 1.1523 0.047 Uiso 1 1 calc R . .
H14B H 0.2560 0.5291 1.0834 0.047 Uiso 1 1 calc R . .
H14C H 0.1844 0.5610 1.1104 0.047 Uiso 1 1 calc R . .
C15 C 0.1652(6) 0.6679(5) 0.9064(5) 0.024(2) Uani 1 1 d . . .
C16 C 0.1054(9) 0.6402(6) 0.8688(6) 0.037(3) Uani 1 1 d . A .
H16A H 0.0578 0.6455 0.8900 0.056 Uiso 1 1 calc R . .
H16B H 0.1161 0.5995 0.8652 0.056 Uiso 1 1 calc R . .
H16C H 0.1024 0.6572 0.8261 0.056 Uiso 1 1 calc R . .
N9 N 0.4133(10) 0.6706(8) 0.9680(10) 0.018(3) Uani 0.50 1 d PGU A 1
C17 C 0.4663(10) 0.6437(8) 0.9645(9) 0.071(7) Uani 0.50 1 d PGU A 1
C18 C 0.5317(14) 0.6076(13) 0.9592(16) 0.050(6) Uani 0.50 1 d PGU A 1
H18A H 0.5268 0.5844 0.9205 0.075 Uiso 0.50 1 calc PR A 1
H18B H 0.5359 0.5828 0.9967 0.075 Uiso 0.50 1 calc PR A 1
H18C H 0.5765 0.6314 0.9569 0.075 Uiso 0.50 1 calc PR A 1
N9' N 0.3889(10) 0.6676(8) 0.9685(9) 0.018(3) Uani 0.50 1 d PGU A 2
C17' C 0.4402(10) 0.6420(9) 0.9545(12) 0.071(7) Uani 0.50 1 d PGU A 2
C18' C 0.5073(13) 0.6112(14) 0.9378(15) 0.050(6) Uani 0.50 1 d PGU A 2
H18D H 0.5482 0.6383 0.9319 0.075 Uiso 0.50 1 calc PR A 2
H18E H 0.4981 0.5901 0.8981 0.075 Uiso 0.50 1 calc PR A 2
H18F H 0.5210 0.5846 0.9721 0.075 Uiso 0.50 1 calc PR A 2
C19 C 0.0346(6) 0.1511(5) 0.7743(5) 0.023(2) Uani 1 1 d . . .
C20 C -0.0196(7) 0.1053(5) 0.7860(6) 0.028(2) Uani 1 1 d . . .
H20A H -0.0211 0.0792 0.7495 0.042 Uiso 1 1 calc R . .
H20B H -0.0693 0.1218 0.7915 0.042 Uiso 1 1 calc R . .
H20C H -0.0045 0.0845 0.8247 0.042 Uiso 1 1 calc R . .
C21 C 0.2810(9) 0.1656(5) 0.8456(6) 0.034(3) Uani 1 1 d . . .
C22 C 0.3238(12) 0.1331(8) 0.8936(7) 0.060(5) Uani 1 1 d . . .
H22A H 0.2900 0.1082 0.9169 0.090 Uiso 1 1 calc R . .
H22B H 0.3487 0.1593 0.9236 0.090 Uiso 1 1 calc R . .
H22C H 0.3614 0.1099 0.8725 0.090 Uiso 1 1 calc R . .
C23 C 0.1355(7) 0.2684(6) 0.9163(6) 0.031(3) Uani 1 1 d . . .
C24 C 0.1331(8) 0.2705(8) 0.9855(6) 0.043(4) Uani 1 1 d . . .
H24A H 0.1072 0.2368 1.0012 0.065 Uiso 1 1 calc R . .
H24B H 0.1064 0.3048 0.9985 0.065 Uiso 1 1 calc R . .
H24C H 0.1841 0.2714 1.0034 0.065 Uiso 1 1 calc R . .
C25 C 0.2871(7) 0.3636(5) 0.8437(5) 0.024(2) Uani 1 1 d . . .
C26 C 0.3299(7) 0.4010(6) 0.8871(6) 0.033(3) Uani 1 1 d . . .
H26A H 0.3578 0.3779 0.9185 0.049 Uiso 1 1 calc R . .
H26B H 0.2955 0.4262 0.9093 0.049 Uiso 1 1 calc R . .
H26C H 0.3648 0.4239 0.8626 0.049 Uiso 1 1 calc R . .
C27 C 0.0659(12) 0.3855(9) 0.7807(10) 0.064(5) Uani 1 1 d U . .
C28 C 0.0273(14) 0.4365(11) 0.8011(12) 0.080(6) Uiso 1 1 d . . .
H28A H -0.0087 0.4483 0.7678 0.119 Uiso 1 1 calc R . .
H28B H 0.0637 0.4670 0.8088 0.119 Uiso 1 1 calc R . .
H28C H 0.0010 0.4285 0.8406 0.119 Uiso 1 1 calc R . .
C29 C 0.2246(7) 0.3689(5) 0.6222(6) 0.030(3) Uani 1 1 d . . .
C30 C 0.2530(8) 0.4099(7) 0.5751(7) 0.042(3) Uani 1 1 d . . .
H30A H 0.2210 0.4437 0.5740 0.063 Uiso 1 1 calc R . .
H30B H 0.2528 0.3923 0.5328 0.063 Uiso 1 1 calc R . .
H30C H 0.3041 0.4210 0.5874 0.063 Uiso 1 1 calc R . .
C31 C 0.2281(8) 0.1489(6) 0.6341(7) 0.035(3) Uani 1 1 d . . .
C32 C 0.2623(10) 0.1059(5) 0.5938(8) 0.047(4) Uani 1 1 d . . .
H32A H 0.2942 0.1246 0.5628 0.070 Uiso 1 1 calc R . .
H32B H 0.2232 0.0843 0.5711 0.070 Uiso 1 1 calc R . .
H32C H 0.2926 0.0801 0.6205 0.070 Uiso 1 1 calc R . .
C33 C 0.3752(7) 0.2606(5) 0.6919(5) 0.025(2) Uani 1 1 d . . .
C34 C 0.4490(6) 0.2613(5) 0.6664(6) 0.025(2) Uani 1 1 d . . .
H34A H 0.4727 0.2980 0.6758 0.037 Uiso 1 1 calc R . .
H34B H 0.4457 0.2556 0.6201 0.037 Uiso 1 1 calc R . .
H34C H 0.4788 0.2307 0.6861 0.037 Uiso 1 1 calc R . .
C35 C 0.0228(7) 0.2739(5) 0.6209(5) 0.027(2) Uani 1 1 d . . .
C36 C -0.0362(8) 0.2828(6) 0.5727(6) 0.033(3) Uani 1 1 d . . .
H36A H -0.0284 0.3194 0.5513 0.050 Uiso 1 1 calc R . .
H36B H -0.0848 0.2830 0.5931 0.050 Uiso 1 1 calc R . .
H36C H -0.0350 0.2521 0.5411 0.050 Uiso 1 1 calc R . .
C37 C 0.2512(7) 0.0330(4) 0.7699(5) 0.021(2) Uani 1 1 d . . .
C38 C 0.1744(7) 0.0470(5) 0.7861(5) 0.027(2) Uani 1 1 d . . .
H38A H 0.1406 0.0178 0.7687 0.041 Uiso 1 1 calc R . .
H38B H 0.1609 0.0840 0.7677 0.041 Uiso 1 1 calc R . .
H38C H 0.1703 0.0485 0.8326 0.041 Uiso 1 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'
I I -0.4742 1.8119 '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
N9' Nd1 N9 9.1(7) . .
N9' Nd1 N7 69.5(6) . .
N9 Nd1 N7 75.8(5) . .
N9' Nd1 N8 86.0(5) . .
N9 Nd1 N8 94.4(5) . .
N7 Nd1 N8 71.0(4) . .
N9' Nd1 N2 86.8(5) . .
N9 Nd1 N2 78.1(5) . .
N7 Nd1 N2 142.2(3) . .
N8 Nd1 N2 138.2(3) . .
N9' Nd1 N3 138.3(6) . .
N9 Nd1 N3 137.1(5) . .
N7 Nd1 N3 138.2(4) . .
N8 Nd1 N3 79.9(4) . .
N2 Nd1 N3 78.7(4) . .
N9' Nd1 N6 73.4(6) . .
N9 Nd1 N6 68.6(5) . .
N7 Nd1 N6 70.0(3) . .
N8 Nd1 N6 140.2(3) . .
N2 Nd1 N6 75.3(3) . .
N3 Nd1 N6 137.1(3) . .
N9' Nd1 N5 137.3(5) . .
N9 Nd1 N5 144.7(5) . .
N7 Nd1 N5 69.1(4) . .
N8 Nd1 N5 70.9(3) . .
N2 Nd1 N5 134.1(3) . .
N3 Nd1 N5 73.4(3) . .
N6 Nd1 N5 101.9(3) . .
N9' Nd1 N4 138.3(5) . .
N9 Nd1 N4 130.5(5) . .
N7 Nd1 N4 110.6(4) . .
N8 Nd1 N4 134.9(3) . .
N2 Nd1 N4 68.2(3) . .
N3 Nd1 N4 70.6(3) . .
N6 Nd1 N4 68.3(3) . .
N5 Nd1 N4 68.5(3) . .
N9' Nd1 N1 68.3(5) . .
N9 Nd1 N1 68.7(5) . .
N7 Nd1 N1 120.7(4) . .
N8 Nd1 N1 66.3(3) . .
N2 Nd1 N1 72.8(3) . .
N3 Nd1 N1 70.2(3) . .
N6 Nd1 N1 130.6(3) . .
N5 Nd1 N1 127.3(3) . .
N4 Nd1 N1 128.7(3) . .
N14 Nd2 N11 137.2(4) . .
N14 Nd2 N15 74.1(5) . .
N11 Nd2 N15 137.5(3) . .
N14 Nd2 N16 144.0(4) . .
N11 Nd2 N16 75.0(4) . .
N15 Nd2 N16 90.5(4) . .
N14 Nd2 N18 70.9(4) . .
N11 Nd2 N18 138.0(4) . .
N15 Nd2 N18 69.4(3) . .
N16 Nd2 N18 73.2(4) . .
N14 Nd2 N10 95.9(5) . .
N11 Nd2 N10 75.9(3) . .
N15 Nd2 N10 138.9(3) . .
N16 Nd2 N10 74.4(3) . .
N18 Nd2 N10 69.7(3) . .
N14 Nd2 N13 73.6(4) . .
N11 Nd2 N13 84.3(3) . .
N15 Nd2 N13 79.2(3) . .
N16 Nd2 N13 136.1(3) . .
N18 Nd2 N13 137.6(3) . .
N10 Nd2 N13 137.1(3) . .
N14 Nd2 N12 68.7(4) . .
N11 Nd2 N12 69.1(4) . .
N15 Nd2 N12 135.6(4) . .
N16 Nd2 N12 133.8(4) . .
N18 Nd2 N12 117.7(3) . .
N10 Nd2 N12 69.5(3) . .
N13 Nd2 N12 67.9(3) . .
N14 Nd2 N17 130.4(5) . .
N11 Nd2 N17 69.3(3) . .
N15 Nd2 N17 68.2(3) . .
N16 Nd2 N17 67.8(3) . .
N18 Nd2 N17 120.8(3) . .
N10 Nd2 N17 133.7(3) . .
N13 Nd2 N17 68.8(3) . .
N12 Nd2 N17 121.5(3) . .
I2 Nd3 I2 180.00(3) . 3_565
I2 Nd3 I3 87.20(2) . .
I2 Nd3 I3 92.80(2) 3_565 .
I2 Nd3 I3 92.80(2) . 3_565
I2 Nd3 I3 87.20(2) 3_565 3_565
I3 Nd3 I3 180.0 . 3_565
I2 Nd3 I1 89.64(2) . 3_565
I2 Nd3 I1 90.36(2) 3_565 3_565
I3 Nd3 I1 91.00(3) . 3_565
I3 Nd3 I1 89.00(3) 3_565 3_565
I2 Nd3 I1 90.36(2) . .
I2 Nd3 I1 89.64(2) 3_565 .
I3 Nd3 I1 89.00(3) . .
I3 Nd3 I1 91.00(3) 3_565 .
I1 Nd3 I1 180.0 3_565 .
N19 Nd4 I4 172.1(2) . .
N19 Nd4 I5 81.2(2) . .
I4 Nd4 I5 93.70(3) . .
N19 Nd4 I6 92.6(2) . .
I4 Nd4 I6 93.04(3) . .
I5 Nd4 I6 86.74(3) . .
N19 Nd4 I7 82.9(2) . .
I4 Nd4 I7 102.45(3) . .
I5 Nd4 I7 163.81(3) . .
I6 Nd4 I7 91.33(3) . .
N19 Nd4 I11 83.8(2) . .
I4 Nd4 I11 90.36(3) . .
I5 Nd4 I11 91.23(3) . .
I6 Nd4 I11 176.14(3) . .
I7 Nd4 I11 89.71(3) . .
I10 Nd5 I10 180.0 3_757 .
I10 Nd5 I8 91.49(2) 3_757 3_757
I10 Nd5 I8 88.51(2) . 3_757
I10 Nd5 I8 88.50(2) 3_757 .
I10 Nd5 I8 91.49(2) . .
I8 Nd5 I8 179.999(1) 3_757 .
I10 Nd5 I9 92.32(2) 3_757 .
I10 Nd5 I9 87.67(2) . .
I8 Nd5 I9 90.31(2) 3_757 .
I8 Nd5 I9 89.69(2) . .
I10 Nd5 I9 87.68(2) 3_757 3_757
I10 Nd5 I9 92.33(2) . 3_757
I8 Nd5 I9 89.69(2) 3_757 3_757
I8 Nd5 I9 90.31(2) . 3_757
I9 Nd5 I9 180.000(17) . 3_757
C1 N1 Nd1 168.6(9) . .
C3 N2 Nd1 169.2(9) . .
C5 N3 Nd1 157.0(11) . .
C7 N4 Nd1 169.9(11) . .
C9 N5 Nd1 177.6(10) . .
C11 N6 Nd1 166.4(10) . .
C13 N7 Nd1 168.8(12) . .
C15 N8 Nd1 176.2(10) . .
C19 N10 Nd2 179.2(9) . .
C21 N11 Nd2 164.9(11) . .
C23 N12 Nd2 167.2(10) . .
C25 N13 Nd2 174.0(9) . .
C27 N14 Nd2 168.6(16) . .
C29 N15 Nd2 173.1(10) . .
C31 N16 Nd2 166.3(11) . .
C33 N17 Nd2 173.3(9) . .
C35 N18 Nd2 173.1(10) . .
C37 N19 Nd4 165.4(9) . .
N1 C1 C2 177.9(13) . .
N2 C3 C4 178.2(13) . .
N3 C5 C6 177.5(13) . .
N4 C7 C8 177.7(17) . .
N5 C9 C10 178.4(13) . .
N6 C11 C12 178.9(14) . .
N7 C13 C14 176.3(16) . .
N8 C15 C16 177.7(14) . .
C17 N9 Nd1 166.0(12) . .
N9 C17 C18 177.61(9) . .
C17' N9' Nd1 159.5(13) . .
N9' C17' C18' 177.61(11) . .
N10 C19 C20 178.6(12) . .
N11 C21 C22 177.8(17) . .
N12 C23 C24 178.2(16) . .
N13 C25 C26 179.0(14) . .
N14 C27 C28 178(3) . .
N15 C29 C30 178.0(13) . .
N16 C31 C32 178.3(15) . .
N17 C33 C34 179.4(14) . .
N18 C35 C36 178.1(14) . .
N19 C37 C38 177.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N9' 2.271(17) .
Nd1 N9 2.500(17) .
Nd1 N7 2.563(11) .
Nd1 N8 2.570(10) .
Nd1 N2 2.568(10) .
Nd1 N3 2.562(11) .
Nd1 N6 2.584(10) .
Nd1 N5 2.592(10) .
Nd1 N4 2.600(10) .
Nd1 N1 2.635(10) .
Nd2 N14 2.505(11) .
Nd2 N11 2.533(11) .
Nd2 N15 2.553(11) .
Nd2 N16 2.563(11) .
Nd2 N18 2.587(11) .
Nd2 N10 2.581(9) .
Nd2 N13 2.584(10) .
Nd2 N12 2.589(10) .
Nd2 N17 2.611(10) .
Nd3 I2 3.0847(8) .
Nd3 I2 3.0847(8) 3_565
Nd3 I3 3.0948(8) .
Nd3 I3 3.0949(8) 3_565
Nd3 I1 3.1231(8) 3_565
Nd3 I1 3.1232(8) .
Nd4 N19 2.594(10) .
Nd4 I4 3.0415(9) .
Nd4 I5 3.0522(10) .
Nd4 I6 3.0769(10) .
Nd4 I7 3.0826(10) .
Nd4 I11 3.0876(10) .
Nd5 I10 3.0880(7) 3_757
Nd5 I10 3.0881(7) .
Nd5 I8 3.0884(8) 3_757
Nd5 I8 3.0885(8) .
Nd5 I9 3.1329(7) .
Nd5 I9 3.1330(7) 3_757
N1 C1 1.132(15) .
N2 C3 1.121(15) .
N3 C5 1.133(16) .
N4 C7 1.122(17) .
N5 C9 1.132(15) .
N6 C11 1.137(16) .
N7 C13 1.138(16) .
N8 C15 1.126(15) .
N10 C19 1.145(15) .
N11 C21 1.118(16) .
N12 C23 1.137(16) .
N13 C25 1.118(15) .
N14 C27 1.09(2) .
N15 C29 1.130(16) .
N16 C31 1.134(18) .
N17 C33 1.146(16) .
N18 C35 1.147(16) .
N19 C37 1.129(16) .
C1 C2 1.459(17) .
C3 C4 1.461(15) .
C5 C6 1.486(16) .
C7 C8 1.471(19) .
C9 C10 1.468(16) .
C11 C12 1.438(18) .
C13 C14 1.460(17) .
C15 C16 1.466(17) .
N9 C17 1.1437 .
C17 C18 1.4529 .
N9' C17' 1.1437 .
C17' C18' 1.4529 .
C19 C20 1.475(17) .
C21 C22 1.466(18) .
C23 C24 1.452(18) .
C25 C26 1.467(16) .
C27 C28 1.45(3) .
C29 C30 1.480(18) .
C31 C32 1.461(19) .
C33 C34 1.438(16) .
C35 C36 1.458(17) .
C37 C38 1.462(17) .
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 0.138 0.679 0.244 104 32 MeCN
2 0.138 0.821 0.744 104 32 MeCN
3 0.290 0.952 0.329 126 79 '2 MeCN'
4 0.290 0.548 0.829 126 76 '2 MeCN'
5 0.710 0.451 0.171 126 77 '2 MeCN'
6 0.710 0.049 0.671 126 79 '2 MeCN'
7 0.862 0.179 0.256 104 31 MeCN
8 0.862 0.321 0.756 105 29 MeCN
