#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:31:56 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039722.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_7039722
loop_
_publ_author_name
'Sroor, Farid M.'
'Hrib, Cristian G.'
'Liebing, Phil'
'Hilfert, Liane'
'Busse, Sabine'
'Edelmann, Frank T.'
_publ_section_title
;
 Five different types of η(8)-cyclooctatetraenyl-lanthanide half-sandwich
 complexes from one ligand set, including a "giant neodymium
 wheel".
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13332
_journal_page_last               13346
_journal_paper_doi               10.1039/c6dt01974a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C40 H54 N4 Nd2'
_chemical_formula_weight         879.35
_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
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.11720(10)
_cell_length_b                   19.80540(10)
_cell_length_c                   9.95780(10)
_cell_measurement_reflns_used    154485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6270
_cell_measurement_theta_min      3.2230
_cell_volume                     3718.01(5)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            283708
_diffrn_reflns_theta_full        75.80
_diffrn_reflns_theta_max         75.80
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    21.293
_exptl_absorpt_correction_T_max  0.3615
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.307
_refine_diff_density_min         -2.782
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+22.9476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                7646
_reflns_number_total             7724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01974a2.cif
_cod_data_source_block           magd125
_cod_depositor_comments
'Adding full bibliography for 7039717--7039725.cif.'
_cod_database_code               7039722
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 0.423167(11) 0.558667(11) 1.01984(2) 0.01148(7) Uani 1 1 d . . .
Nd2 Nd 0.048321(12) 0.432594(15) 0.59388(3) 0.02144(8) Uani 1 1 d . . .
N1 N 0.44032(19) 0.43361(18) 0.9493(4) 0.0146(7) Uani 1 1 d . . .
N2 N 0.5015(2) 0.41003(19) 1.1621(4) 0.0176(8) Uani 1 1 d . . .
N4 N 0.09458(18) 0.53870(19) 0.4718(4) 0.0146(7) Uani 1 1 d . . .
C1 C 0.4439(2) 0.4000(2) 1.0694(5) 0.0143(8) Uani 1 1 d . . .
C2 C 0.3864(2) 0.3564(2) 1.0941(5) 0.0185(9) Uani 1 1 d . . .
C3 C 0.3347(2) 0.3264(2) 1.1151(5) 0.0194(9) Uani 1 1 d . . .
C4 C 0.2723(3) 0.2916(2) 1.1417(5) 0.0228(10) Uani 1 1 d . . .
H4 H 0.2542 0.2549 1.0761 0.027 Uiso 1 1 calc R . .
C5 C 0.2168(3) 0.3309(3) 1.1993(8) 0.0481(18) Uani 1 1 d . . .
H5A H 0.2260 0.3794 1.2190 0.058 Uiso 1 1 calc R . .
H5B H 0.1665 0.3193 1.1671 0.058 Uiso 1 1 calc R . .
C6 C 0.2610(3) 0.2812(3) 1.2863(6) 0.0360(14) Uani 1 1 d . . .
H6A H 0.2381 0.2387 1.3081 0.043 Uiso 1 1 calc R . .
H6B H 0.2976 0.2988 1.3600 0.043 Uiso 1 1 calc R . .
C7 C 0.3873(2) 0.4078(2) 0.8331(5) 0.0180(9) Uani 1 1 d . . .
H7 H 0.3400 0.4044 0.8633 0.022 Uiso 1 1 calc R . .
C8 C 0.4075(3) 0.3383(2) 0.7853(5) 0.0243(10) Uani 1 1 d . . .
H8A H 0.4110 0.3062 0.8610 0.036 Uiso 1 1 calc R . .
H8B H 0.4533 0.3412 0.7539 0.036 Uiso 1 1 calc R . .
H8C H 0.3712 0.3229 0.7104 0.036 Uiso 1 1 calc R . .
C9 C 0.3816(3) 0.4578(3) 0.7163(5) 0.0222(10) Uani 1 1 d . . .
H9A H 0.3686 0.5023 0.7476 0.033 Uiso 1 1 calc R . .
H9B H 0.3452 0.4425 0.6414 0.033 Uiso 1 1 calc R . .
H9C H 0.4274 0.4609 0.6847 0.033 Uiso 1 1 calc R . .
C10 C 0.5071(3) 0.3731(2) 1.2939(5) 0.0217(10) Uani 1 1 d . . .
H10 H 0.4846 0.3277 1.2757 0.026 Uiso 1 1 calc R . .
C11 C 0.4684(3) 0.4107(3) 1.3934(5) 0.0314(12) Uani 1 1 d . . .
H11A H 0.4184 0.4167 1.3526 0.047 Uiso 1 1 calc R . .
H11B H 0.4904 0.4550 1.4137 0.047 Uiso 1 1 calc R . .
H11C H 0.4714 0.3846 1.4777 0.047 Uiso 1 1 calc R . .
C12 C 0.5847(3) 0.3631(3) 1.3551(5) 0.0253(10) Uani 1 1 d . . .
H12A H 0.6088 0.3389 1.2901 0.038 Uiso 1 1 calc R . .
H12B H 0.5881 0.3368 1.4393 0.038 Uiso 1 1 calc R . .
H12C H 0.6073 0.4072 1.3755 0.038 Uiso 1 1 calc R . .
C13 C 0.2932(2) 0.5182(3) 1.0483(5) 0.0220(10) Uani 1 1 d . . .
H13 H 0.2686 0.4767 1.0291 0.026 Uiso 1 1 calc R . .
C14 C 0.3313(2) 0.5206(3) 1.1815(5) 0.0216(10) Uani 1 1 d . . .
H14 H 0.3255 0.4808 1.2318 0.026 Uiso 1 1 calc R . .
C15 C 0.3759(2) 0.5678(2) 1.2574(5) 0.0199(9) Uani 1 1 d . . .
H15 H 0.3937 0.5523 1.3468 0.024 Uiso 1 1 calc R . .
C16 C 0.4009(3) 0.6334(3) 1.2326(5) 0.0231(10) Uani 1 1 d . . .
H16 H 0.4309 0.6515 1.3097 0.028 Uiso 1 1 calc R . .
C17 C 0.3917(3) 0.6778(3) 1.1211(6) 0.0280(11) Uani 1 1 d . . .
H17 H 0.4171 0.7189 1.1401 0.034 Uiso 1 1 calc R . .
C18 C 0.3533(3) 0.6751(3) 0.9871(6) 0.0298(11) Uani 1 1 d . . .
H18 H 0.3593 0.7146 0.9361 0.036 Uiso 1 1 calc R . .
C19 C 0.3079(3) 0.6272(3) 0.9115(5) 0.0272(11) Uani 1 1 d . . .
H19 H 0.2903 0.6423 0.8217 0.033 Uiso 1 1 calc R . .
C20 C 0.2827(3) 0.5624(3) 0.9372(5) 0.0253(11) Uani 1 1 d . . .
H20 H 0.2512 0.5446 0.8615 0.030 Uiso 1 1 calc R . .
C21 C 0.0903(2) 0.5788(3) 0.5789(5) 0.0194(9) Uani 1 1 d . . .
C22 C 0.1364(3) 0.6357(3) 0.6116(5) 0.0276(11) Uani 1 1 d . . .
C23 C 0.1742(3) 0.6844(3) 0.6297(5) 0.0231(10) Uani 1 1 d . . .
C24 C 0.2203(3) 0.7419(2) 0.6506(5) 0.0218(10) Uani 1 1 d . . .
H24 H 0.2644 0.7392 0.6090 0.026 Uiso 1 1 calc R . .
C25 C 0.1876(3) 0.8110(3) 0.6541(7) 0.0354(13) Uani 1 1 d . . .
H25A H 0.2104 0.8488 0.6126 0.042 Uiso 1 1 calc R . .
H25B H 0.1353 0.8139 0.6435 0.042 Uiso 1 1 calc R . .
C26 C 0.2262(3) 0.7819(2) 0.7822(5) 0.0290(11) Uani 1 1 d . . .
H26A H 0.1978 0.7664 0.8510 0.035 Uiso 1 1 calc R . .
H26B H 0.2730 0.8014 0.8201 0.035 Uiso 1 1 calc R . .
N3 N 0.0369(2) 0.5622(3) 0.6454(5) 0.0378(13) Uani 1 1 d . . .
C29 C -0.0384(5) 0.6156(5) 0.8021(10) 0.022(3) Uani 0.555(16) 1 d P A 1
H29A H -0.0752 0.6247 0.7233 0.034 Uiso 0.555(16) 1 calc PR A 1
H29B H -0.0415 0.6491 0.8734 0.034 Uiso 0.555(16) 1 calc PR A 1
H29C H -0.0451 0.5703 0.8373 0.034 Uiso 0.555(16) 1 calc PR A 1
C28 C 0.0916(6) 0.6070(9) 0.8823(12) 0.031(3) Uani 0.555(16) 1 d P A 1
H28A H 0.1381 0.6097 0.8535 0.046 Uiso 0.555(16) 1 calc PR A 1
H28B H 0.0853 0.5619 0.9191 0.046 Uiso 0.555(16) 1 calc PR A 1
H28C H 0.0886 0.6410 0.9526 0.046 Uiso 0.555(16) 1 calc PR A 1
C27 C 0.0334(4) 0.6200(5) 0.7598(9) 0.017(3) Uani 0.555(16) 1 d P A 1
H27 H 0.0399 0.6656 0.7207 0.021 Uiso 0.555(16) 1 calc PR A 1
C29' C -0.0069(7) 0.6450(6) 0.7790(11) 0.020(3) Uani 0.445(16) 1 d P A 2
H29D H -0.0492 0.6454 0.7082 0.031 Uiso 0.445(16) 1 calc PR A 2
H29E H 0.0268 0.6791 0.7578 0.031 Uiso 0.445(16) 1 calc PR A 2
H29F H -0.0206 0.6554 0.8673 0.031 Uiso 0.445(16) 1 calc PR A 2
C28' C 0.0936(8) 0.5717(8) 0.8893(14) 0.024(3) Uani 0.445(16) 1 d P A 2
H28D H 0.1140 0.5263 0.8885 0.036 Uiso 0.445(16) 1 calc PR A 2
H28E H 0.0819 0.5811 0.9797 0.036 Uiso 0.445(16) 1 calc PR A 2
H28F H 0.1280 0.6050 0.8681 0.036 Uiso 0.445(16) 1 calc PR A 2
C27' C 0.0274(5) 0.5757(5) 0.7847(10) 0.014(3) Uani 0.445(16) 1 d P A 2
H27' H -0.0073 0.5422 0.8098 0.016 Uiso 0.445(16) 1 calc PR A 2
C30 C 0.1525(2) 0.5540(2) 0.3945(5) 0.0153(9) Uani 1 1 d . . .
H30 H 0.1545 0.6040 0.3822 0.018 Uiso 1 1 calc R . .
C31 C 0.1379(3) 0.5218(2) 0.2555(5) 0.0229(10) Uani 1 1 d . . .
H31A H 0.0919 0.5374 0.2071 0.034 Uiso 1 1 calc R . .
H31B H 0.1370 0.4726 0.2652 0.034 Uiso 1 1 calc R . .
H31C H 0.1753 0.5345 0.2038 0.034 Uiso 1 1 calc R . .
C32 C 0.2244(2) 0.5305(3) 0.4719(5) 0.0248(10) Uani 1 1 d . . .
H32A H 0.2332 0.5519 0.5619 0.037 Uiso 1 1 calc R . .
H32B H 0.2619 0.5433 0.4208 0.037 Uiso 1 1 calc R . .
H32C H 0.2239 0.4813 0.4827 0.037 Uiso 1 1 calc R . .
C33 C 0.0998(6) 0.3126(5) 0.5326(10) 0.078(3) Uani 1 1 d U . .
H33 H 0.1034 0.2895 0.4503 0.093 Uiso 1 1 calc R A .
C34 C 0.0363(4) 0.2985(4) 0.5735(7) 0.0489(18) Uani 1 1 d U A .
H34 H 0.0078 0.2691 0.5118 0.059 Uiso 1 1 calc R . .
C35 C 0.0025(3) 0.3164(3) 0.6837(6) 0.0277(11) Uani 1 1 d U . .
H35 H -0.0435 0.2972 0.6774 0.033 Uiso 1 1 calc R A .
C36 C 0.0210(3) 0.3558(3) 0.7990(6) 0.0340(13) Uani 1 1 d U A .
H36 H -0.0148 0.3563 0.8547 0.041 Uiso 1 1 calc R . .
C37 C 0.0798(5) 0.3949(5) 0.8531(7) 0.069(3) Uani 1 1 d U . .
H37 H 0.0749 0.4173 0.9354 0.083 Uiso 1 1 calc R A .
C38 C 0.1486(5) 0.4083(6) 0.8066(11) 0.096(4) Uani 1 1 d U A .
H38 H 0.1802 0.4368 0.8648 0.115 Uiso 1 1 calc R . .
C39 C 0.1769(3) 0.3829(5) 0.6776(13) 0.079(3) Uani 1 1 d U . .
H39 H 0.2240 0.3982 0.6769 0.095 Uiso 1 1 calc R A .
C40 C 0.1543(7) 0.3467(7) 0.5715(13) 0.093(4) Uani 1 1 d U A .
H40 H 0.1865 0.3460 0.5084 0.112 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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
N2 Nd1 N1 52.85(12) 3_667 3_667
N2 Nd1 N1 85.93(12) 3_667 .
N1 Nd1 N1 85.33(12) 3_667 .
N2 Nd1 C18 91.91(16) 3_667 .
N1 Nd1 C18 116.15(15) 3_667 .
N1 Nd1 C18 150.87(15) . .
N2 Nd1 C19 96.56(15) 3_667 .
N1 Nd1 C19 140.48(15) 3_667 .
N1 Nd1 C19 120.50(15) . .
C18 Nd1 C19 30.90(17) . .
N2 Nd1 C13 141.93(14) 3_667 .
N1 Nd1 C13 160.99(14) 3_667 .
N1 Nd1 C13 84.53(13) . .
C18 Nd1 C13 79.38(17) . .
C19 Nd1 C13 58.21(17) . .
N2 Nd1 C17 103.91(15) 3_667 .
N1 Nd1 C17 100.88(14) 3_667 .
N1 Nd1 C17 170.16(15) . .
C18 Nd1 C17 30.75(17) . .
C19 Nd1 C17 58.66(17) . .
C13 Nd1 C17 87.33(16) . .
N2 Nd1 C15 156.64(14) 3_667 .
N1 Nd1 C15 111.95(14) 3_667 .
N1 Nd1 C15 112.24(14) . .
C18 Nd1 C15 79.22(16) . .
C19 Nd1 C15 86.89(16) . .
C13 Nd1 C15 57.98(15) . .
C17 Nd1 C15 58.43(16) . .
N2 Nd1 C16 127.33(14) 3_667 .
N1 Nd1 C16 99.42(13) 3_667 .
N1 Nd1 C16 141.40(14) . .
C18 Nd1 C16 58.29(17) . .
C19 Nd1 C16 78.99(16) . .
C13 Nd1 C16 78.96(15) . .
C17 Nd1 C16 30.45(17) . .
C15 Nd1 C16 30.75(15) . .
N2 Nd1 C20 115.32(15) 3_667 .
N1 Nd1 C20 168.03(15) 3_667 .
N1 Nd1 C20 96.18(14) . .
C18 Nd1 C20 58.69(17) . .
C19 Nd1 C20 30.64(17) . .
C13 Nd1 C20 30.32(16) . .
C17 Nd1 C20 79.34(16) . .
C15 Nd1 C20 78.53(16) . .
C16 Nd1 C20 86.83(15) . .
N2 Nd1 C14 172.26(14) 3_667 .
N1 Nd1 C14 134.06(13) 3_667 .
N1 Nd1 C14 91.07(14) . .
C18 Nd1 C14 87.24(17) . .
C19 Nd1 C14 78.82(16) . .
C13 Nd1 C14 30.44(15) . .
C17 Nd1 C14 79.12(16) . .
C15 Nd1 C14 30.32(15) . .
C16 Nd1 C14 58.24(16) . .
C20 Nd1 C14 57.88(16) . .
N2 Nd1 C1 26.81(12) 3_667 3_667
N1 Nd1 C1 27.53(12) 3_667 3_667
N1 Nd1 C1 91.69(11) . 3_667
C18 Nd1 C1 99.37(15) . 3_667
C19 Nd1 C1 115.72(15) . 3_667
C13 Nd1 C1 168.66(14) . 3_667
C17 Nd1 C1 97.33(15) . 3_667
C15 Nd1 C1 133.10(14) . 3_667
C16 Nd1 C1 110.13(14) . 3_667
C20 Nd1 C1 140.52(15) . 3_667
C14 Nd1 C1 160.75(14) . 3_667
N3 Nd2 N4 50.33(13) . .
N3 Nd2 C39 113.8(3) . .
N4 Nd2 C39 94.37(16) . .
N3 Nd2 N3 94.52(15) . 3_566
N4 Nd2 N3 76.10(15) . 3_566
C39 Nd2 N3 134.0(3) . 3_566
N3 Nd2 C38 95.4(3) . .
N4 Nd2 C38 104.9(2) . .
C39 Nd2 C38 34.2(4) . .
N3 Nd2 C38 167.7(3) 3_566 .
N3 Nd2 C37 95.6(2) . .
N4 Nd2 C37 128.95(17) . .
C39 Nd2 C37 62.7(3) . .
N3 Nd2 C37 152.7(2) 3_566 .
C38 Nd2 C37 32.6(3) . .
N3 Nd2 C36 111.94(17) . .
N4 Nd2 C36 157.75(15) . .
C39 Nd2 C36 80.6(2) . .
N3 Nd2 C36 122.71(17) 3_566 .
C38 Nd2 C36 59.5(2) . .
C37 Nd2 C36 30.41(19) . .
N3 Nd2 C35 137.10(16) . .
N4 Nd2 C35 171.84(15) . .
C39 Nd2 C35 85.04(19) . .
N3 Nd2 C35 98.46(18) 3_566 .
C38 Nd2 C35 79.1(2) . .
C37 Nd2 C35 57.8(2) . .
C36 Nd2 C35 30.09(18) . .
N3 Nd2 C34 167.19(19) . .
N4 Nd2 C34 141.67(17) . .
C39 Nd2 C34 73.6(3) . .
N3 Nd2 C34 86.5(2) 3_566 .
C38 Nd2 C34 85.5(3) . .
C37 Nd2 C34 78.3(2) . .
C36 Nd2 C34 57.7(2) . .
C35 Nd2 C34 30.58(19) . .
N3 Nd2 C40 136.2(4) . .
N4 Nd2 C40 98.7(3) . .
C39 Nd2 C40 28.0(4) . .
N3 Nd2 C40 108.0(3) 3_566 .
C38 Nd2 C40 59.7(4) . .
C37 Nd2 C40 81.4(3) . .
C36 Nd2 C40 87.0(3) . .
C35 Nd2 C40 77.1(3) . .
C34 Nd2 C40 54.5(4) . .
N3 Nd2 C33 162.5(3) . .
N4 Nd2 C33 115.8(2) . .
C39 Nd2 C33 52.1(4) . .
N3 Nd2 C33 91.4(3) 3_566 .
C38 Nd2 C33 77.1(4) . .
C37 Nd2 C33 86.5(3) . .
C36 Nd2 C33 78.1(2) . .
C35 Nd2 C33 57.7(2) . .
C34 Nd2 C33 29.7(3) . .
C40 Nd2 C33 26.9(4) . .
N3 Nd2 N4 74.62(12) . 3_566
N4 Nd2 N4 96.91(10) . 3_566
C39 Nd2 N4 168.69(17) . 3_566
N3 Nd2 N4 48.99(12) 3_566 3_566
C38 Nd2 N4 141.4(3) . 3_566
C37 Nd2 N4 110.1(2) . 3_566
C36 Nd2 N4 89.28(16) . 3_566
C35 Nd2 N4 83.67(13) . 3_566
C34 Nd2 N4 96.75(18) . 3_566
C40 Nd2 N4 147.4(4) . 3_566
C33 Nd2 N4 121.0(3) . 3_566
C1 N1 C7 116.2(4) . .
C1 N1 Nd1 91.2(3) . 3_667
C7 N1 Nd1 130.9(3) . 3_667
C1 N1 Nd1 102.6(3) . .
C7 N1 Nd1 115.7(3) . .
Nd1 N1 Nd1 94.67(12) 3_667 .
C1 N2 C10 117.9(4) . .
C1 N2 Nd1 92.5(3) . 3_667
C10 N2 Nd1 140.6(3) . 3_667
C21 N4 C30 116.2(4) . .
C21 N4 Nd2 92.0(3) . .
C30 N4 Nd2 137.3(3) . .
C21 N4 Nd2 83.0(2) . 3_566
C30 N4 Nd2 129.1(3) . 3_566
Nd2 N4 Nd2 83.09(10) . 3_566
N2 C1 N1 116.9(4) . .
N2 C1 C2 122.4(4) . .
N1 C1 C2 120.7(4) . .
N2 C1 Nd1 60.7(2) . 3_667
N1 C1 Nd1 61.2(2) . 3_667
C2 C1 Nd1 158.9(3) . 3_667
C3 C2 C1 173.1(5) . .
C2 C3 C4 178.8(5) . .
C3 C4 C5 118.8(4) . .
C3 C4 C6 119.8(5) . .
C5 C4 C6 58.9(4) . .
C6 C5 C4 60.6(4) . .
C5 C6 C4 60.5(4) . .
N1 C7 C9 108.8(4) . .
N1 C7 C8 112.0(4) . .
C9 C7 C8 109.8(4) . .
N2 C10 C12 109.9(4) . .
N2 C10 C11 111.2(4) . .
C12 C10 C11 110.4(4) . .
C20 C13 C14 135.3(5) . .
C20 C13 Nd1 75.1(3) . .
C14 C13 Nd1 75.1(3) . .
C15 C14 C13 135.0(5) . .
C15 C14 Nd1 74.6(3) . .
C13 C14 Nd1 74.4(3) . .
C14 C15 C16 135.2(5) . .
C14 C15 Nd1 75.0(3) . .
C16 C15 Nd1 74.7(3) . .
C17 C16 C15 135.2(5) . .
C17 C16 Nd1 74.7(3) . .
C15 C16 Nd1 74.6(3) . .
C16 C17 C18 134.4(5) . .
C16 C17 Nd1 74.9(3) . .
C18 C17 Nd1 74.0(3) . .
C17 C18 C19 134.8(5) . .
C17 C18 Nd1 75.2(3) . .
C19 C18 Nd1 74.6(3) . .
C20 C19 C18 135.4(5) . .
C20 C19 Nd1 75.4(3) . .
C18 C19 Nd1 74.5(3) . .
C13 C20 C19 134.8(5) . .
C13 C20 Nd1 74.6(3) . .
C19 C20 Nd1 74.0(3) . .
N4 C21 N3 113.4(4) . .
N4 C21 C22 121.9(4) . .
N3 C21 C22 124.5(5) . .
N4 C21 Nd2 69.8(2) . 3_566
N3 C21 Nd2 65.3(2) . 3_566
C22 C21 Nd2 131.1(3) . 3_566
N4 C21 Nd2 61.5(3) . .
N3 C21 Nd2 60.8(3) . .
C22 C21 Nd2 154.4(3) . .
Nd2 C21 Nd2 74.45(11) 3_566 .
C23 C22 C21 175.5(6) . .
C22 C23 C24 179.1(5) . .
C23 C24 C25 118.6(4) . .
C23 C24 C26 119.7(5) . .
C25 C24 C26 58.5(4) . .
C26 C25 C24 61.1(3) . .
C25 C26 C24 60.4(3) . .
C21 N3 C27' 130.5(6) . .
C21 N3 C27 107.3(5) . .
C27' N3 C27 34.3(5) . .
C21 N3 Nd2 92.7(3) . .
C27' N3 Nd2 113.1(5) . .
C27 N3 Nd2 146.9(5) . .
C21 N3 Nd2 87.2(3) . 3_566
C27' N3 Nd2 134.0(5) . 3_566
C27 N3 Nd2 120.8(4) . 3_566
Nd2 N3 Nd2 85.48(15) . 3_566
C29 C27 C28 110.1(8) . .
C29 C27 N3 107.6(7) . .
C28 C27 N3 109.3(8) . .
N3 C27' C28' 115.4(9) . .
N3 C27' C29' 104.6(8) . .
C28' C27' C29' 112.6(10) . .
N4 C30 C31 110.5(4) . .
N4 C30 C32 111.2(4) . .
C31 C30 C32 110.4(4) . .
C40 C33 C34 138.7(11) . .
C40 C33 Nd2 76.5(7) . .
C34 C33 Nd2 74.7(4) . .
C33 C34 C35 136.4(9) . .
C33 C34 Nd2 75.6(5) . .
C35 C34 Nd2 74.6(4) . .
C36 C35 C34 134.4(6) . .
C36 C35 Nd2 74.9(3) . .
C34 C35 Nd2 74.8(4) . .
C35 C36 C37 135.4(6) . .
C35 C36 Nd2 75.0(3) . .
C37 C36 Nd2 74.5(3) . .
C36 C37 C38 132.4(9) . .
C36 C37 Nd2 75.1(3) . .
C38 C37 Nd2 73.6(4) . .
C37 C38 C39 130.1(8) . .
C37 C38 Nd2 73.8(4) . .
C39 C38 Nd2 72.8(4) . .
C40 C39 C38 137.7(8) . .
C40 C39 Nd2 77.3(5) . .
C38 C39 Nd2 73.0(4) . .
C33 C40 C39 134.8(11) . .
C33 C40 Nd2 76.5(6) . .
C39 C40 Nd2 74.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N2 2.570(4) 3_667
Nd1 N1 2.581(4) 3_667
Nd1 N1 2.610(4) .
Nd1 C18 2.658(5) .
Nd1 C19 2.659(5) .
Nd1 C13 2.671(5) .
Nd1 C17 2.673(5) .
Nd1 C15 2.674(4) .
Nd1 C16 2.675(5) .
Nd1 C20 2.677(5) .
Nd1 C14 2.679(5) .
Nd1 C1 2.944(4) 3_667
Nd2 N3 2.634(6) .
Nd2 N4 2.652(4) .
Nd2 C39 2.652(7) .
Nd2 N3 2.656(4) 3_566
Nd2 C38 2.655(7) .
Nd2 C37 2.658(6) .
Nd2 C36 2.667(5) .
Nd2 C35 2.668(5) .
Nd2 C34 2.671(7) .
Nd2 C40 2.682(10) .
Nd2 C33 2.682(9) .
Nd2 N4 2.761(4) 3_566
N1 C1 1.361(6) .
N1 C7 1.496(6) .
N1 Nd1 2.581(4) 3_667
N2 C1 1.329(6) .
N2 C10 1.490(6) .
N2 Nd1 2.571(4) 3_667
N4 C21 1.343(6) .
N4 C30 1.482(5) .
N4 Nd2 2.761(4) 3_566
C1 C2 1.450(6) .
C1 Nd1 2.944(4) 3_667
C2 C3 1.203(7) .
C3 C4 1.439(6) .
C4 C5 1.504(8) .
C4 C6 1.506(7) .
C5 C6 1.479(10) .
C7 C9 1.518(6) .
C7 C8 1.526(7) .
C10 C12 1.521(7) .
C10 C11 1.526(7) .
C13 C20 1.398(8) .
C13 C14 1.404(7) .
C14 C15 1.400(7) .
C15 C16 1.418(7) .
C16 C17 1.404(8) .
C17 C18 1.413(8) .
C18 C19 1.416(8) .
C19 C20 1.410(8) .
C21 N3 1.346(7) .
C21 C22 1.434(7) .
C21 Nd2 2.919(4) 3_566
C22 C23 1.201(8) .
C23 C24 1.433(7) .
C24 C25 1.508(7) .
C24 C26 1.519(7) .
C25 C26 1.480(8) .
N3 C27' 1.453(10) .
N3 C27 1.624(10) .
N3 Nd2 2.656(4) 3_566
C29 C27 1.502(13) .
C28 C27 1.530(14) .
C29' C27' 1.518(14) .
C28' C27' 1.501(18) .
C30 C31 1.507(6) .
C30 C32 1.532(6) .
C33 C40 1.249(17) .
C33 C34 1.372(12) .
C34 C35 1.408(9) .
C35 C36 1.385(8) .
C36 C37 1.396(9) .
C37 C38 1.490(14) .
C38 C39 1.558(18) .
C39 C40 1.290(17) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Nd1 N1 C1 145.3(3) 3_667 .
N1 Nd1 N1 C1 92.3(3) 3_667 .
C18 Nd1 N1 C1 -128.1(4) . .
C19 Nd1 N1 C1 -119.5(3) . .
C13 Nd1 N1 C1 -71.6(3) . .
C17 Nd1 N1 C1 -37.2(9) . .
C15 Nd1 N1 C1 -19.5(3) . .
C16 Nd1 N1 C1 -6.9(4) . .
C20 Nd1 N1 C1 -99.6(3) . .
C14 Nd1 N1 C1 -41.8(3) . .
C1 Nd1 N1 C1 119.1(2) 3_667 .
N2 Nd1 N1 C7 -87.2(3) 3_667 .
N1 Nd1 N1 C7 -140.2(3) 3_667 .
C18 Nd1 N1 C7 -0.6(5) . .
C19 Nd1 N1 C7 8.0(3) . .
C13 Nd1 N1 C7 55.9(3) . .
C17 Nd1 N1 C7 90.3(9) . .
C15 Nd1 N1 C7 108.0(3) . .
C16 Nd1 N1 C7 120.5(3) . .
C20 Nd1 N1 C7 27.9(3) . .
C14 Nd1 N1 C7 85.7(3) . .
C1 Nd1 N1 C7 -113.4(3) 3_667 .
N2 Nd1 N1 Nd1 53.01(12) 3_667 3_667
N1 Nd1 N1 Nd1 0.0 3_667 3_667
C18 Nd1 N1 Nd1 139.6(3) . 3_667
C19 Nd1 N1 Nd1 148.23(15) . 3_667
C13 Nd1 N1 Nd1 -163.90(15) . 3_667
C17 Nd1 N1 Nd1 -129.6(8) . 3_667
C15 Nd1 N1 Nd1 -111.82(14) . 3_667
C16 Nd1 N1 Nd1 -99.3(2) . 3_667
C20 Nd1 N1 Nd1 168.07(15) . 3_667
C14 Nd1 N1 Nd1 -134.13(14) . 3_667
C1 Nd1 N1 Nd1 26.81(13) 3_667 3_667
N3 Nd2 N4 C21 19.3(2) . .
C39 Nd2 N4 C21 -98.2(4) . .
N3 Nd2 N4 C21 127.4(3) 3_566 .
C38 Nd2 N4 C21 -65.2(4) . .
C37 Nd2 N4 C21 -40.2(4) . .
C36 Nd2 N4 C21 -22.5(5) . .
C35 Nd2 N4 C21 176.3(9) . .
C34 Nd2 N4 C21 -167.2(3) . .
C40 Nd2 N4 C21 -126.1(4) . .
C33 Nd2 N4 C21 -147.9(4) . .
N4 Nd2 N4 C21 82.7(2) 3_566 .
N3 Nd2 N4 C30 152.9(5) . .
C39 Nd2 N4 C30 35.4(5) . .
N3 Nd2 N4 C30 -99.0(4) 3_566 .
C38 Nd2 N4 C30 68.4(5) . .
C37 Nd2 N4 C30 93.5(5) . .
C36 Nd2 N4 C30 111.1(5) . .
C35 Nd2 N4 C30 -50.1(11) . .
C34 Nd2 N4 C30 -33.5(5) . .
C40 Nd2 N4 C30 7.6(5) . .
C33 Nd2 N4 C30 -14.3(5) . .
N4 Nd2 N4 C30 -143.7(4) 3_566 .
N3 Nd2 N4 Nd2 -63.41(14) . 3_566
C39 Nd2 N4 Nd2 179.1(3) . 3_566
N3 Nd2 N4 Nd2 44.69(11) 3_566 3_566
C38 Nd2 N4 Nd2 -147.9(3) . 3_566
C37 Nd2 N4 Nd2 -122.9(3) . 3_566
C36 Nd2 N4 Nd2 -105.2(4) . 3_566
C35 Nd2 N4 Nd2 93.6(9) . 3_566
C34 Nd2 N4 Nd2 110.1(3) . 3_566
C40 Nd2 N4 Nd2 151.2(4) . 3_566
C33 Nd2 N4 Nd2 129.4(3) . 3_566
N4 Nd2 N4 Nd2 0.0 3_566 3_566
C10 N2 C1 N1 -179.3(4) . .
Nd1 N2 C1 N1 -25.4(4) 3_667 .
C10 N2 C1 C2 1.9(6) . .
Nd1 N2 C1 C2 155.7(4) 3_667 .
C10 N2 C1 Nd1 -153.8(4) . 3_667
C7 N1 C1 N2 163.1(4) . .
Nd1 N1 C1 N2 25.3(4) 3_667 .
Nd1 N1 C1 N2 -69.7(4) . .
C7 N1 C1 C2 -18.1(6) . .
Nd1 N1 C1 C2 -155.8(4) 3_667 .
Nd1 N1 C1 C2 109.1(4) . .
C7 N1 C1 Nd1 137.7(4) . 3_667
Nd1 N1 C1 Nd1 -95.06(16) . 3_667
N2 C1 C2 C3 109(4) . .
N1 C1 C2 C3 -70(4) . .
Nd1 C1 C2 C3 -159(4) 3_667 .
C1 C2 C3 C4 -29(31) . .
C2 C3 C4 C5 11(28) . .
C2 C3 C4 C6 -58(28) . .
C3 C4 C5 C6 -109.3(5) . .
C3 C4 C6 C5 107.6(6) . .
C1 N1 C7 C9 170.4(4) . .
Nd1 N1 C7 C9 -72.4(5) 3_667 .
Nd1 N1 C7 C9 50.0(4) . .
C1 N1 C7 C8 -68.1(5) . .
Nd1 N1 C7 C8 49.1(5) 3_667 .
Nd1 N1 C7 C8 171.5(3) . .
C1 N2 C10 C12 153.0(4) . .
Nd1 N2 C10 C12 16.9(7) 3_667 .
C1 N2 C10 C11 -84.5(5) . .
Nd1 N2 C10 C11 139.5(4) 3_667 .
N2 Nd1 C13 C20 -36.0(4) 3_667 .
N1 Nd1 C13 C20 -170.3(4) 3_667 .
N1 Nd1 C13 C20 -112.2(3) . .
C18 Nd1 C13 C20 43.4(3) . .
C19 Nd1 C13 C20 19.0(3) . .
C17 Nd1 C13 C20 73.3(3) . .
C15 Nd1 C13 C20 127.2(3) . .
C16 Nd1 C13 C20 102.8(3) . .
C14 Nd1 C13 C20 146.2(5) . .
C1 Nd1 C13 C20 -41.3(8) 3_667 .
N2 Nd1 C13 C14 177.8(3) 3_667 .
N1 Nd1 C13 C14 43.5(6) 3_667 .
N1 Nd1 C13 C14 101.5(3) . .
C18 Nd1 C13 C14 -102.8(3) . .
C19 Nd1 C13 C14 -127.2(3) . .
C17 Nd1 C13 C14 -72.9(3) . .
C15 Nd1 C13 C14 -19.0(3) . .
C16 Nd1 C13 C14 -43.4(3) . .
C20 Nd1 C13 C14 -146.2(5) . .
C1 Nd1 C13 C14 172.4(6) 3_667 .
C20 C13 C14 C15 -1.5(10) . .
Nd1 C13 C14 C15 48.2(5) . .
C20 C13 C14 Nd1 -49.7(5) . .
N2 Nd1 C14 C15 -157.1(9) 3_667 .
N1 Nd1 C14 C15 51.3(4) 3_667 .
N1 Nd1 C14 C15 135.9(3) . .
C18 Nd1 C14 C15 -73.2(3) . .
C19 Nd1 C14 C15 -103.2(3) . .
C13 Nd1 C14 C15 -146.8(5) . .
C17 Nd1 C14 C15 -43.3(3) . .
C16 Nd1 C14 C15 -19.3(3) . .
C20 Nd1 C14 C15 -127.5(3) . .
C1 Nd1 C14 C15 37.7(6) 3_667 .
N2 Nd1 C14 C13 -10.2(12) 3_667 .
N1 Nd1 C14 C13 -161.8(3) 3_667 .
N1 Nd1 C14 C13 -77.3(3) . .
C18 Nd1 C14 C13 73.6(3) . .
C19 Nd1 C14 C13 43.6(3) . .
C17 Nd1 C14 C13 103.5(3) . .
C15 Nd1 C14 C13 146.8(5) . .
C16 Nd1 C14 C13 127.5(3) . .
C20 Nd1 C14 C13 19.3(3) . .
C1 Nd1 C14 C13 -175.5(3) 3_667 .
C13 C14 C15 C16 0.7(10) . .
Nd1 C14 C15 C16 48.9(5) . .
C13 C14 C15 Nd1 -48.1(5) . .
N2 Nd1 C15 C14 172.4(3) 3_667 .
N1 Nd1 C15 C14 -142.8(3) 3_667 .
N1 Nd1 C15 C14 -48.8(3) . .
C18 Nd1 C15 C14 103.2(3) . .
C19 Nd1 C15 C14 73.0(3) . .
C13 Nd1 C15 C14 19.1(3) . .
C17 Nd1 C15 C14 127.7(3) . .
C16 Nd1 C15 C14 146.6(4) . .
C20 Nd1 C15 C14 43.3(3) . .
C1 Nd1 C15 C14 -164.0(3) 3_667 .
N2 Nd1 C15 C16 25.8(5) 3_667 .
N1 Nd1 C15 C16 70.6(3) 3_667 .
N1 Nd1 C15 C16 164.6(3) . .
C18 Nd1 C15 C16 -43.4(3) . .
C19 Nd1 C15 C16 -73.6(3) . .
C13 Nd1 C15 C16 -127.5(3) . .
C17 Nd1 C15 C16 -18.9(3) . .
C20 Nd1 C15 C16 -103.3(3) . .
C14 Nd1 C15 C16 -146.6(4) . .
C1 Nd1 C15 C16 49.4(3) 3_667 .
C14 C15 C16 C17 -0.8(10) . .
Nd1 C15 C16 C17 48.2(6) . .
C14 C15 C16 Nd1 -49.0(5) . .
N2 Nd1 C16 C17 45.5(4) 3_667 .
N1 Nd1 C16 C17 95.5(3) 3_667 .
N1 Nd1 C16 C17 -170.2(3) . .
C18 Nd1 C16 C17 -19.5(3) . .
C19 Nd1 C16 C17 -44.4(3) . .
C13 Nd1 C16 C17 -103.8(3) . .
C15 Nd1 C16 C17 -147.0(5) . .
C20 Nd1 C16 C17 -74.3(3) . .
C14 Nd1 C16 C17 -128.0(3) . .
C1 Nd1 C16 C17 69.2(3) 3_667 .
N2 Nd1 C16 C15 -167.5(3) 3_667 .
N1 Nd1 C16 C15 -117.5(3) 3_667 .
N1 Nd1 C16 C15 -23.2(4) . .
C18 Nd1 C16 C15 127.5(3) . .
C19 Nd1 C16 C15 102.6(3) . .
C13 Nd1 C16 C15 43.2(3) . .
C17 Nd1 C16 C15 147.0(5) . .
C20 Nd1 C16 C15 72.8(3) . .
C14 Nd1 C16 C15 19.1(3) . .
C1 Nd1 C16 C15 -143.8(3) 3_667 .
C15 C16 C17 C18 0.3(10) . .
Nd1 C16 C17 C18 48.4(6) . .
C15 C16 C17 Nd1 -48.2(6) . .
N2 Nd1 C17 C16 -144.2(3) 3_667 .
N1 Nd1 C17 C16 -90.1(3) 3_667 .
N1 Nd1 C17 C16 38.4(10) . .
C18 Nd1 C17 C16 146.2(5) . .
C19 Nd1 C17 C16 126.5(4) . .
C13 Nd1 C17 C16 72.6(3) . .
C15 Nd1 C17 C16 19.1(3) . .
C20 Nd1 C17 C16 102.1(3) . .
C14 Nd1 C17 C16 43.1(3) . .
C1 Nd1 C17 C16 -117.8(3) 3_667 .
N2 Nd1 C17 C18 69.6(3) 3_667 .
N1 Nd1 C17 C18 123.7(3) 3_667 .
N1 Nd1 C17 C18 -107.8(9) . .
C19 Nd1 C17 C18 -19.7(3) . .
C13 Nd1 C17 C18 -73.6(3) . .
C15 Nd1 C17 C18 -127.1(4) . .
C16 Nd1 C17 C18 -146.2(5) . .
C20 Nd1 C17 C18 -44.1(3) . .
C14 Nd1 C17 C18 -103.1(3) . .
C1 Nd1 C17 C18 96.0(3) 3_667 .
C16 C17 C18 C19 0.9(11) . .
Nd1 C17 C18 C19 49.6(6) . .
C16 C17 C18 Nd1 -48.7(6) . .
N2 Nd1 C18 C17 -114.5(3) 3_667 .
N1 Nd1 C18 C17 -65.5(4) 3_667 .
N1 Nd1 C18 C17 160.5(3) . .
C19 Nd1 C18 C17 145.9(5) . .
C13 Nd1 C18 C17 102.9(3) . .
C15 Nd1 C18 C17 43.7(3) . .
C16 Nd1 C18 C17 19.4(3) . .
C20 Nd1 C18 C17 126.8(4) . .
C14 Nd1 C18 C17 73.2(3) . .
C1 Nd1 C18 C17 -88.6(3) 3_667 .
N2 Nd1 C18 C19 99.6(3) 3_667 .
N1 Nd1 C18 C19 148.6(3) 3_667 .
N1 Nd1 C18 C19 14.6(5) . .
C13 Nd1 C18 C19 -43.1(3) . .
C17 Nd1 C18 C19 -145.9(5) . .
C15 Nd1 C18 C19 -102.2(3) . .
C16 Nd1 C18 C19 -126.6(4) . .
C20 Nd1 C18 C19 -19.1(3) . .
C14 Nd1 C18 C19 -72.7(3) . .
C1 Nd1 C18 C19 125.5(3) 3_667 .
C17 C18 C19 C20 -0.6(11) . .
Nd1 C18 C19 C20 49.2(6) . .
C17 C18 C19 Nd1 -49.8(6) . .
N2 Nd1 C19 C20 130.6(3) 3_667 .
N1 Nd1 C19 C20 165.9(3) 3_667 .
N1 Nd1 C19 C20 41.5(4) . .
C18 Nd1 C19 C20 -146.7(5) . .
C13 Nd1 C19 C20 -18.8(3) . .
C17 Nd1 C19 C20 -127.1(4) . .
C15 Nd1 C19 C20 -72.6(3) . .
C16 Nd1 C19 C20 -102.6(3) . .
C14 Nd1 C19 C20 -43.1(3) . .
C1 Nd1 C19 C20 150.2(3) 3_667 .
N2 Nd1 C19 C18 -82.7(3) 3_667 .
N1 Nd1 C19 C18 -47.4(4) 3_667 .
N1 Nd1 C19 C18 -171.8(3) . .
C13 Nd1 C19 C18 127.9(4) . .
C17 Nd1 C19 C18 19.6(3) . .
C15 Nd1 C19 C18 74.1(3) . .
C16 Nd1 C19 C18 44.1(3) . .
C20 Nd1 C19 C18 146.7(5) . .
C14 Nd1 C19 C18 103.6(3) . .
C1 Nd1 C19 C18 -63.1(4) 3_667 .
C14 C13 C20 C19 2.3(10) . .
Nd1 C13 C20 C19 -47.4(6) . .
C14 C13 C20 Nd1 49.7(5) . .
C18 C19 C20 C13 -1.3(11) . .
Nd1 C19 C20 C13 47.6(6) . .
C18 C19 C20 Nd1 -48.9(6) . .
N2 Nd1 C20 C13 156.4(3) 3_667 .
N1 Nd1 C20 C13 164.6(6) 3_667 .
N1 Nd1 C20 C13 68.0(3) . .
C18 Nd1 C20 C13 -127.8(3) . .
C19 Nd1 C20 C13 -147.1(5) . .
C17 Nd1 C20 C13 -103.2(3) . .
C15 Nd1 C20 C13 -43.5(3) . .
C16 Nd1 C20 C13 -73.4(3) . .
C14 Nd1 C20 C13 -19.4(3) . .
C1 Nd1 C20 C13 168.2(3) 3_667 .
N2 Nd1 C20 C19 -56.6(3) 3_667 .
N1 Nd1 C20 C19 -48.3(8) 3_667 .
N1 Nd1 C20 C19 -145.0(3) . .
C18 Nd1 C20 C19 19.3(3) . .
C13 Nd1 C20 C19 147.1(5) . .
C17 Nd1 C20 C19 43.9(3) . .
C15 Nd1 C20 C19 103.5(3) . .
C16 Nd1 C20 C19 73.6(3) . .
C14 Nd1 C20 C19 127.6(4) . .
C1 Nd1 C20 C19 -44.7(4) 3_667 .
C30 N4 C21 N3 -179.7(4) . .
Nd2 N4 C21 N3 -32.8(4) . .
Nd2 N4 C21 N3 49.9(4) 3_566 .
C30 N4 C21 C22 3.7(6) . .
Nd2 N4 C21 C22 150.6(4) . .
Nd2 N4 C21 C22 -126.6(4) 3_566 .
C30 N4 C21 Nd2 130.4(4) . 3_566
Nd2 N4 C21 Nd2 -82.78(10) . 3_566
C30 N4 C21 Nd2 -146.8(4) . .
Nd2 N4 C21 Nd2 82.78(10) 3_566 .
N3 Nd2 C21 N4 -145.2(4) . .
C39 Nd2 C21 N4 84.6(4) . .
N3 Nd2 C21 N4 -50.5(3) 3_566 .
C38 Nd2 C21 N4 118.6(4) . .
C37 Nd2 C21 N4 148.3(3) . .
C36 Nd2 C21 N4 168.7(3) . .
C35 Nd2 C21 N4 -178.3(4) . .
C34 Nd2 C21 N4 35.6(8) . .
C40 Nd2 C21 N4 60.4(4) . .
C33 Nd2 C21 N4 44.3(4) . .
N4 Nd2 C21 N4 -99.6(2) 3_566 .
N4 Nd2 C21 N3 145.2(4) . .
C39 Nd2 C21 N3 -130.2(4) . .
N3 Nd2 C21 N3 94.7(3) 3_566 .
C38 Nd2 C21 N3 -96.2(4) . .
C37 Nd2 C21 N3 -66.5(4) . .
C36 Nd2 C21 N3 -46.1(4) . .
C35 Nd2 C21 N3 -33.1(6) . .
C34 Nd2 C21 N3 -179.2(7) . .
C40 Nd2 C21 N3 -154.4(4) . .
C33 Nd2 C21 N3 -170.4(4) . .
N4 Nd2 C21 N3 45.6(3) 3_566 .
N3 Nd2 C21 C22 109.7(9) . .
N4 Nd2 C21 C22 -105.1(9) . .
C39 Nd2 C21 C22 -20.5(9) . .
N3 Nd2 C21 C22 -155.6(8) 3_566 .
C38 Nd2 C21 C22 13.5(9) . .
C37 Nd2 C21 C22 43.2(9) . .
C36 Nd2 C21 C22 63.6(9) . .
C35 Nd2 C21 C22 76.6(9) . .
C34 Nd2 C21 C22 -69.5(12) . .
C40 Nd2 C21 C22 -44.7(9) . .
C33 Nd2 C21 C22 -60.8(9) . .
N4 Nd2 C21 C22 155.3(8) 3_566 .
N3 Nd2 C21 Nd2 -70.1(3) . 3_566
N4 Nd2 C21 Nd2 75.1(2) . 3_566
C39 Nd2 C21 Nd2 159.7(3) . 3_566
N3 Nd2 C21 Nd2 24.60(12) 3_566 3_566
C38 Nd2 C21 Nd2 -166.3(3) . 3_566
C37 Nd2 C21 Nd2 -136.6(2) . 3_566
C36 Nd2 C21 Nd2 -116.2(2) . 3_566
C35 Nd2 C21 Nd2 -103.2(4) . 3_566
C34 Nd2 C21 Nd2 110.7(7) . 3_566
C40 Nd2 C21 Nd2 135.5(3) . 3_566
C33 Nd2 C21 Nd2 119.5(3) . 3_566
N4 Nd2 C21 Nd2 -24.45(11) 3_566 3_566
N4 C21 C22 C23 43(7) . .
N3 C21 C22 C23 -133(6) . .
Nd2 C21 C22 C23 -47(7) 3_566 .
Nd2 C21 C22 C23 133(6) . .
C21 C22 C23 C24 -81(41) . .
C22 C23 C24 C25 161(39) . .
C22 C23 C24 C26 -131(39) . .
C23 C24 C25 C26 109.1(5) . .
C23 C24 C26 C25 -107.3(5) . .
N4 C21 N3 C27' 157.0(7) . .
C22 C21 N3 C27' -26.5(10) . .
Nd2 C21 N3 C27' -150.7(8) 3_566 .
Nd2 C21 N3 C27' 123.9(8) . .
N4 C21 N3 C27 -173.6(5) . .
C22 C21 N3 C27 2.8(7) . .
Nd2 C21 N3 C27 -121.4(5) 3_566 .
Nd2 C21 N3 C27 153.3(5) . .
N4 C21 N3 Nd2 33.1(4) . .
C22 C21 N3 Nd2 -150.4(4) . .
Nd2 C21 N3 Nd2 85.34(15) 3_566 .
N4 C21 N3 Nd2 -52.2(4) . 3_566
C22 C21 N3 Nd2 124.2(5) . 3_566
Nd2 C21 N3 Nd2 -85.34(15) . 3_566
N4 Nd2 N3 C21 -19.3(2) . .
C39 Nd2 N3 C21 55.8(4) . .
N3 Nd2 N3 C21 -87.0(3) 3_566 .
C38 Nd2 N3 C21 85.7(4) . .
C37 Nd2 N3 C21 118.4(3) . .
C36 Nd2 N3 C21 144.9(3) . .
C35 Nd2 N3 C21 165.4(3) . .
C34 Nd2 N3 C21 179.1(7) . .
C40 Nd2 N3 C21 35.1(5) . .
C33 Nd2 N3 C21 22.2(8) . .
N4 Nd2 N3 C21 -132.2(3) 3_566 .
N4 Nd2 N3 C27' -155.9(5) . .
C39 Nd2 N3 C27' -80.8(5) . .
N3 Nd2 N3 C27' 136.3(5) 3_566 .
C38 Nd2 N3 C27' -50.9(6) . .
C37 Nd2 N3 C27' -18.2(5) . .
C36 Nd2 N3 C27' 8.3(5) . .
C35 Nd2 N3 C27' 28.8(6) . .
C34 Nd2 N3 C27' 42.5(10) . .
C40 Nd2 N3 C27' -101.6(6) . .
C33 Nd2 N3 C27' -114.4(9) . .
N4 Nd2 N3 C27' 91.1(5) 3_566 .
N4 Nd2 N3 C27 -147.4(7) . .
C39 Nd2 N3 C27 -72.3(7) . .
N3 Nd2 N3 C27 144.9(7) 3_566 .
C38 Nd2 N3 C27 -42.4(7) . .
C37 Nd2 N3 C27 -9.7(7) . .
C36 Nd2 N3 C27 16.8(7) . .
C35 Nd2 N3 C27 37.3(8) . .
C34 Nd2 N3 C27 51.0(11) . .
C40 Nd2 N3 C27 -93.1(8) . .
C33 Nd2 N3 C27 -105.9(10) . .
N4 Nd2 N3 C27 99.7(7) 3_566 .
N4 Nd2 N3 Nd2 67.75(14) . 3_566
C39 Nd2 N3 Nd2 142.8(3) . 3_566
N3 Nd2 N3 Nd2 0.0 3_566 3_566
C38 Nd2 N3 Nd2 172.7(3) . 3_566
C37 Nd2 N3 Nd2 -154.5(2) . 3_566
C36 Nd2 N3 Nd2 -128.04(16) . 3_566
C35 Nd2 N3 Nd2 -107.6(2) . 3_566
C34 Nd2 N3 Nd2 -93.9(8) . 3_566
C40 Nd2 N3 Nd2 122.1(4) . 3_566
C33 Nd2 N3 Nd2 109.2(7) . 3_566
N4 Nd2 N3 Nd2 -45.21(11) 3_566 3_566
C21 N3 C27 C29 161.7(7) . .
C27' N3 C27 C29 -59.7(9) . .
Nd2 N3 C27 C29 -73.7(10) . .
Nd2 N3 C27 C29 64.4(8) 3_566 .
C21 N3 C27 C28 -78.7(8) . .
C27' N3 C27 C28 59.9(10) . .
Nd2 N3 C27 C28 45.9(11) . .
Nd2 N3 C27 C28 -176.0(6) 3_566 .
C21 N3 C27' C28' -37.6(13) . .
C27 N3 C27' C28' -93.7(12) . .
Nd2 N3 C27' C28' 78.0(10) . .
Nd2 N3 C27' C28' -175.0(8) 3_566 .
C21 N3 C27' C29' 86.6(10) . .
C27 N3 C27' C29' 30.5(8) . .
Nd2 N3 C27' C29' -157.8(7) . .
Nd2 N3 C27' C29' -50.7(12) 3_566 .
C21 N4 C30 C31 -161.8(4) . .
Nd2 N4 C30 C31 71.9(5) . .
Nd2 N4 C30 C31 -58.8(5) 3_566 .
C21 N4 C30 C32 75.3(5) . .
Nd2 N4 C30 C32 -51.0(5) . .
Nd2 N4 C30 C32 178.3(3) 3_566 .
N3 Nd2 C33 C40 19.9(12) . .
N4 Nd2 C33 C40 54.3(7) . .
C39 Nd2 C33 C40 -20.1(6) . .
N3 Nd2 C33 C40 129.5(6) 3_566 .
C38 Nd2 C33 C40 -46.2(6) . .
C37 Nd2 C33 C40 -77.8(6) . .
C36 Nd2 C33 C40 -107.3(7) . .
C35 Nd2 C33 C40 -131.3(7) . .
C34 Nd2 C33 C40 -150.0(9) . .
N4 Nd2 C33 C40 170.8(6) 3_566 .
N3 Nd2 C33 C34 169.9(5) . .
N4 Nd2 C33 C34 -155.6(4) . .
C39 Nd2 C33 C34 130.0(6) . .
N3 Nd2 C33 C34 -80.4(5) 3_566 .
C38 Nd2 C33 C34 103.8(5) . .
C37 Nd2 C33 C34 72.3(5) . .
C36 Nd2 C33 C34 42.8(5) . .
C35 Nd2 C33 C34 18.7(4) . .
C40 Nd2 C33 C34 150.0(9) . .
N4 Nd2 C33 C34 -39.1(5) 3_566 .
C40 C33 C34 C35 -0.8(17) . .
Nd2 C33 C34 C35 -48.2(7) . .
C40 C33 C34 Nd2 47.4(11) . .
N3 Nd2 C34 C33 -166.2(7) . .
N4 Nd2 C34 C33 36.8(6) . .
C39 Nd2 C34 C33 -39.1(5) . .
N3 Nd2 C34 C33 99.0(5) 3_566 .
C38 Nd2 C34 C33 -71.7(6) . .
C37 Nd2 C34 C33 -103.8(6) . .
C36 Nd2 C34 C33 -128.2(6) . .
C35 Nd2 C34 C33 -147.8(7) . .
C40 Nd2 C34 C33 -16.1(6) . .
N4 Nd2 C34 C33 147.0(5) 3_566 .
N3 Nd2 C34 C35 -18.5(10) . .
N4 Nd2 C34 C35 -175.4(3) . .
C39 Nd2 C34 C35 108.7(4) . .
N3 Nd2 C34 C35 -113.2(4) 3_566 .
C38 Nd2 C34 C35 76.0(4) . .
C37 Nd2 C34 C35 43.9(4) . .
C36 Nd2 C34 C35 19.6(3) . .
C40 Nd2 C34 C35 131.6(5) . .
C33 Nd2 C34 C35 147.8(7) . .
N4 Nd2 C34 C35 -65.3(4) 3_566 .
C33 C34 C35 C36 -1.4(12) . .
Nd2 C34 C35 C36 -49.8(6) . .
C33 C34 C35 Nd2 48.5(8) . .
N3 Nd2 C35 C36 -40.3(4) . .
N4 Nd2 C35 C36 165.9(8) . .
C39 Nd2 C35 C36 79.7(5) . .
N3 Nd2 C35 C36 -146.4(3) 3_566 .
C38 Nd2 C35 C36 45.8(5) . .
C37 Nd2 C35 C36 19.0(4) . .
C34 Nd2 C35 C36 145.6(5) . .
C40 Nd2 C35 C36 106.9(5) . .
C33 Nd2 C35 C36 127.4(5) . .
N4 Nd2 C35 C36 -99.6(3) 3_566 .
N3 Nd2 C35 C34 174.1(3) . .
N4 Nd2 C35 C34 20.3(11) . .
C39 Nd2 C35 C34 -65.8(5) . .
N3 Nd2 C35 C34 68.0(4) 3_566 .
C38 Nd2 C35 C34 -99.8(5) . .
C37 Nd2 C35 C34 -126.6(5) . .
C36 Nd2 C35 C34 -145.6(5) . .
C40 Nd2 C35 C34 -38.7(5) . .
C33 Nd2 C35 C34 -18.2(4) . .
N4 Nd2 C35 C34 114.8(4) 3_566 .
C34 C35 C36 C37 1.5(13) . .
Nd2 C35 C36 C37 -48.3(8) . .
C34 C35 C36 Nd2 49.8(6) . .
N3 Nd2 C36 C35 151.6(3) . .
N4 Nd2 C36 C35 -174.8(3) . .
C39 Nd2 C36 C35 -96.4(5) . .
N3 Nd2 C36 C35 40.6(4) 3_566 .
C38 Nd2 C36 C35 -125.3(5) . .
C37 Nd2 C36 C35 -147.0(7) . .
C34 Nd2 C36 C35 -19.9(3) . .
C40 Nd2 C36 C35 -69.0(5) . .
C33 Nd2 C36 C35 -43.4(4) . .
N4 Nd2 C36 C35 78.6(3) 3_566 .
N3 Nd2 C36 C37 -61.4(6) . .
N4 Nd2 C36 C37 -27.8(8) . .
C39 Nd2 C36 C37 50.6(6) . .
N3 Nd2 C36 C37 -172.4(5) 3_566 .
C38 Nd2 C36 C37 21.7(6) . .
C35 Nd2 C36 C37 147.0(7) . .
C34 Nd2 C36 C37 127.1(6) . .
C40 Nd2 C36 C37 78.0(7) . .
C33 Nd2 C36 C37 103.7(6) . .
N4 Nd2 C36 C37 -134.4(6) 3_566 .
C35 C36 C37 C38 -1.9(15) . .
Nd2 C36 C37 C38 -50.4(9) . .
C35 C36 C37 Nd2 48.5(8) . .
N3 Nd2 C37 C36 125.1(5) . .
N4 Nd2 C37 C36 166.9(4) . .
C39 Nd2 C37 C36 -121.0(6) . .
N3 Nd2 C37 C36 14.0(10) 3_566 .
C38 Nd2 C37 C36 -143.6(9) . .
C35 Nd2 C37 C36 -18.8(4) . .
C34 Nd2 C37 C36 -43.5(5) . .
C40 Nd2 C37 C36 -98.9(6) . .
C33 Nd2 C37 C36 -72.3(6) . .
N4 Nd2 C37 C36 49.5(6) 3_566 .
N3 Nd2 C37 C38 -91.2(6) . .
N4 Nd2 C37 C38 -49.5(7) . .
C39 Nd2 C37 C38 22.7(6) . .
N3 Nd2 C37 C38 157.6(6) 3_566 .
C36 Nd2 C37 C38 143.6(9) . .
C35 Nd2 C37 C38 124.8(7) . .
C34 Nd2 C37 C38 100.2(6) . .
C40 Nd2 C37 C38 44.7(7) . .
C33 Nd2 C37 C38 71.3(7) . .
N4 Nd2 C37 C38 -166.9(6) 3_566 .
C36 C37 C38 C39 1.2(16) . .
Nd2 C37 C38 C39 -49.7(8) . .
C36 C37 C38 Nd2 50.9(9) . .
N3 Nd2 C38 C37 92.0(6) . .
N4 Nd2 C38 C37 142.3(5) . .
C39 Nd2 C38 C37 -142.4(8) . .
N3 Nd2 C38 C37 -124.5(11) 3_566 .
C36 Nd2 C38 C37 -20.4(5) . .
C35 Nd2 C38 C37 -45.0(6) . .
C34 Nd2 C38 C37 -75.2(6) . .
C40 Nd2 C38 C37 -126.3(7) . .
C33 Nd2 C38 C37 -104.1(6) . .
N4 Nd2 C38 C37 20.0(8) 3_566 .
N3 Nd2 C38 C39 -125.7(5) . .
N4 Nd2 C38 C39 -75.4(5) . .
N3 Nd2 C38 C39 17.9(13) 3_566 .
C37 Nd2 C38 C39 142.4(8) . .
C36 Nd2 C38 C39 122.0(6) . .
C35 Nd2 C38 C39 97.3(5) . .
C34 Nd2 C38 C39 67.2(5) . .
C40 Nd2 C38 C39 16.1(5) . .
C33 Nd2 C38 C39 38.3(5) . .
N4 Nd2 C38 C39 162.4(4) 3_566 .
C37 C38 C39 C40 2.6(17) . .
Nd2 C38 C39 C40 -47.5(11) . .
C37 C38 C39 Nd2 50.1(9) . .
N3 Nd2 C39 C40 -148.5(6) . .
N4 Nd2 C39 C40 -100.2(6) . .
N3 Nd2 C39 C40 -25.4(7) 3_566 .
C38 Nd2 C39 C40 149.4(8) . .
C37 Nd2 C39 C40 127.7(7) . .
C36 Nd2 C39 C40 101.6(6) . .
C35 Nd2 C39 C40 71.6(6) . .
C34 Nd2 C39 C40 42.6(6) . .
C33 Nd2 C39 C40 19.3(6) . .
N4 Nd2 C39 C40 75.0(19) 3_566 .
N3 Nd2 C39 C38 62.1(5) . .
N4 Nd2 C39 C38 110.4(5) . .
N3 Nd2 C39 C38 -174.8(4) 3_566 .
C37 Nd2 C39 C38 -21.7(4) . .
C36 Nd2 C39 C38 -47.8(4) . .
C35 Nd2 C39 C38 -77.8(5) . .
C34 Nd2 C39 C38 -106.7(5) . .
C40 Nd2 C39 C38 -149.4(8) . .
C33 Nd2 C39 C38 -130.1(5) . .
N4 Nd2 C39 C38 -74.4(19) 3_566 .
C34 C33 C40 C39 5(2) . .
Nd2 C33 C40 C39 51.7(12) . .
C34 C33 C40 Nd2 -46.9(11) . .
C38 C39 C40 C33 -6(2) . .
Nd2 C39 C40 C33 -52.3(12) . .
C38 C39 C40 Nd2 46.3(10) . .
N3 Nd2 C40 C33 -171.5(5) . .
N4 Nd2 C40 C33 -132.3(6) . .
C39 Nd2 C40 C33 144.7(10) . .
N3 Nd2 C40 C33 -54.2(6) 3_566 .
C38 Nd2 C40 C33 125.4(7) . .
C37 Nd2 C40 C33 99.4(6) . .
C36 Nd2 C40 C33 69.4(6) . .
C35 Nd2 C40 C33 40.7(6) . .
C34 Nd2 C40 C33 17.7(5) . .
N4 Nd2 C40 C33 -14.7(9) 3_566 .
N3 Nd2 C40 C39 43.7(7) . .
N4 Nd2 C40 C39 83.0(6) . .
N3 Nd2 C40 C39 161.1(5) 3_566 .
C38 Nd2 C40 C39 -19.3(5) . .
C37 Nd2 C40 C39 -45.3(6) . .
C36 Nd2 C40 C39 -75.4(6) . .
C35 Nd2 C40 C39 -104.1(6) . .
C34 Nd2 C40 C39 -127.1(6) . .
C33 Nd2 C40 C39 -144.7(10) . .
N4 Nd2 C40 C39 -159.4(5) 3_566 .
