#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305620.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_4305620
loop_
_publ_author_name
'Janusz Gregoliński'
'Tadeusz Lis'
'Marta Cyganik'
'Jerzy Lisowski'
_publ_contact_author_address
;
Department of Chemistry,
University of Wroclaw,
14 F. Joliot-Curie
50-383 Wroclaw,
Poland
;
_publ_contact_author_email       jurekl@wchuwr.pl
_publ_contact_author_fax         '+48 71 3282348'
_publ_contact_author_name        'Jerzy Lisowski'
_publ_contact_author_phone       '48 71 3757 252'
_publ_section_title
;
Lanthanide Complexes of the Heterochiral Nonaaza Macrocycle: Switching the
Orientation of the Helix Axis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11527
_journal_page_last               11534
_journal_paper_doi               10.1021/ic8005986
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C39 H57 N9 Nd, N6 Nd O18, C H4 O'
_chemical_formula_sum            'C40 H61 N15 Nd2 O19'
_chemical_formula_weight         1344.52
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.16(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.605(4)
_cell_length_b                   22.461(10)
_cell_length_c                   19.853(9)
_cell_measurement_reflns_used    12755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.79
_cell_volume                     4995(4)
_computing_cell_refinement
'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_computing_data_collection
'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_computing_data_reduction
'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997 )'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type
'KUMA KM4 kappa-geometry diffractometer with Saphire CCD camera'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1534
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31590
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                6853
_reflns_number_total             11616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8005986_si_003_2.cif
_cod_data_source_block           greg1pac
_cod_database_code               4305620
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_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 0.95209(3) 0.135284(15) 0.721986(19) 0.01345(9) Uani 1 1 d . . .
N1 N 0.7555(4) 0.1688(2) 0.6309(3) 0.0153(12) Uani 1 1 d . . .
N2 N 0.8705(4) 0.0672(2) 0.6087(2) 0.0133(12) Uani 1 1 d . . .
H2 H 0.9369 0.0493 0.5993 0.016 Uiso 1 1 calc R . .
N3 N 0.7833(4) 0.0588(2) 0.7322(3) 0.0139(12) Uani 1 1 d . . .
H3 H 0.8251 0.0259 0.7547 0.017 Uiso 1 1 calc R . .
N4 N 0.8873(4) 0.1342(2) 0.8387(3) 0.0154(11) Uani 1 1 d . . .
N5 N 1.1209(4) 0.1495(2) 0.8421(3) 0.0181(13) Uani 1 1 d . . .
H5 H 1.1861 0.1684 0.8324 0.022 Uiso 1 1 calc R . .
N6 N 1.0826(4) 0.0371(2) 0.7673(3) 0.0164(12) Uani 1 1 d . . .
H6 H 1.0340 0.0093 0.7813 0.020 Uiso 1 1 calc R . .
N7 N 1.1406(4) 0.1151(2) 0.6770(3) 0.0186(13) Uani 1 1 d . . .
N8 N 1.0321(4) 0.2272(2) 0.6655(3) 0.0237(14) Uani 1 1 d . . .
H8 H 0.9853 0.2276 0.6197 0.028 Uiso 1 1 calc R . .
N9 N 0.8517(4) 0.2413(2) 0.7387(3) 0.0134(12) Uani 1 1 d . . .
H9 H 0.8790 0.2530 0.7851 0.016 Uiso 1 1 calc R . .
C1 C 0.5377(5) 0.1952(3) 0.5396(3) 0.0198(15) Uani 1 1 d . . .
H1 H 0.4623 0.2040 0.5085 0.024 Uiso 1 1 calc R . .
C2 C 0.6179(5) 0.1595(3) 0.5180(3) 0.0174(15) Uani 1 1 d . . .
H2A H 0.5996 0.1439 0.4719 0.021 Uiso 1 1 calc R . .
C3 C 0.7270(5) 0.1468(3) 0.5659(3) 0.0149(14) Uani 1 1 d . . .
C4 C 0.8217(5) 0.1085(3) 0.5506(3) 0.0168(15) Uani 1 1 d . . .
H4A H 0.7879 0.0855 0.5074 0.020 Uiso 1 1 calc R . .
H4B H 0.8867 0.1339 0.5428 0.020 Uiso 1 1 calc R . .
C5 C 0.7882(5) 0.0176(3) 0.6169(3) 0.0142(14) Uani 1 1 d . . .
H5A H 0.8398 -0.0162 0.6398 0.017 Uiso 1 1 calc R . .
C6 C 0.7099(5) -0.0060(3) 0.5466(3) 0.0163(15) Uani 1 1 d . . .
H6A H 0.6538 0.0255 0.5234 0.020 Uiso 1 1 calc R . .
H6B H 0.7613 -0.0164 0.5156 0.020 Uiso 1 1 calc R . .
C7 C 0.6395(5) -0.0608(3) 0.5580(3) 0.0222(16) Uani 1 1 d . . .
H7A H 0.5883 -0.0746 0.5126 0.027 Uiso 1 1 calc R . .
H7B H 0.6956 -0.0933 0.5780 0.027 Uiso 1 1 calc R . .
C8 C 0.5628(5) -0.0466(3) 0.6068(3) 0.0200(16) Uani 1 1 d . . .
H8A H 0.5226 -0.0834 0.6162 0.024 Uiso 1 1 calc R . .
H8B H 0.5002 -0.0177 0.5839 0.024 Uiso 1 1 calc R . .
C9 C 0.6357(5) -0.0205(3) 0.6759(3) 0.0166(15) Uani 1 1 d . . .
H9A H 0.6909 -0.0513 0.7017 0.020 Uiso 1 1 calc R . .
H9B H 0.5812 -0.0090 0.7046 0.020 Uiso 1 1 calc R . .
C10 C 0.7084(5) 0.0345(3) 0.6649(3) 0.0156(15) Uani 1 1 d . . .
H10 H 0.6515 0.0662 0.6414 0.019 Uiso 1 1 calc R . .
C11 C 0.7107(5) 0.0786(3) 0.7790(3) 0.0160(14) Uani 1 1 d . . .
H11A H 0.6697 0.0437 0.7926 0.019 Uiso 1 1 calc R . .
H11B H 0.6487 0.1067 0.7535 0.019 Uiso 1 1 calc R . .
C12 C 0.7842(5) 0.1083(3) 0.8430(3) 0.0140(14) Uani 1 1 d . . .
C13 C 0.7488(5) 0.1097(3) 0.9054(3) 0.0196(15) Uani 1 1 d . . .
H13 H 0.6756 0.0919 0.9075 0.023 Uiso 1 1 calc R . .
C14 C 0.8199(6) 0.1368(3) 0.9631(3) 0.0231(15) Uani 1 1 d . . .
H14 H 0.7967 0.1382 1.0055 0.028 Uiso 1 1 calc R . .
C15 C 0.9271(6) 0.1625(3) 0.9586(4) 0.0242(16) Uani 1 1 d . . .
H15 H 0.9788 0.1807 0.9983 0.029 Uiso 1 1 calc R . .
C16 C 0.9574(5) 0.1612(3) 0.8959(4) 0.0198(16) Uani 1 1 d . . .
C17 C 1.0705(5) 0.1893(3) 0.8863(3) 0.0147(14) Uani 1 1 d . . .
H17A H 1.0526 0.2287 0.8638 0.018 Uiso 1 1 calc R . .
H17B H 1.1287 0.1948 0.9322 0.018 Uiso 1 1 calc R . .
C18 C 1.1622(5) 0.0924(3) 0.8783(3) 0.0205(16) Uani 1 1 d . . .
H18 H 1.0947 0.0757 0.8951 0.025 Uiso 1 1 calc R . .
C19 C 1.2693(5) 0.0999(3) 0.9422(3) 0.0238(17) Uani 1 1 d . . .
H19A H 1.3354 0.1190 0.9273 0.029 Uiso 1 1 calc R . .
H19B H 1.2464 0.1268 0.9760 0.029 Uiso 1 1 calc R . .
C20 C 1.3131(6) 0.0414(3) 0.9782(3) 0.0303(18) Uani 1 1 d . . .
H20A H 1.3839 0.0487 1.0176 0.036 Uiso 1 1 calc R . .
H20B H 1.2499 0.0237 0.9971 0.036 Uiso 1 1 calc R . .
C21 C 1.3453(6) -0.0015(3) 0.9271(3) 0.0263(17) Uani 1 1 d . . .
H21A H 1.3697 -0.0401 0.9504 0.032 Uiso 1 1 calc R . .
H21B H 1.4135 0.0146 0.9114 0.032 Uiso 1 1 calc R . .
C22 C 1.2382(5) -0.0106(3) 0.8640(3) 0.0210(16) Uani 1 1 d . . .
H22A H 1.2616 -0.0374 0.8303 0.025 Uiso 1 1 calc R . .
H22B H 1.1733 -0.0302 0.8796 0.025 Uiso 1 1 calc R . .
C23 C 1.1914(5) 0.0475(3) 0.8275(3) 0.0190(15) Uani 1 1 d . . .
H23 H 1.2554 0.0650 0.8082 0.023 Uiso 1 1 calc R . .
C24 C 1.1215(5) 0.0118(3) 0.7079(3) 0.0176(15) Uani 1 1 d . . .
H24A H 1.0514 -0.0034 0.6722 0.021 Uiso 1 1 calc R . .
H24B H 1.1768 -0.0218 0.7242 0.021 Uiso 1 1 calc R . .
C25 C 1.1826(5) 0.0588(3) 0.6768(3) 0.0158(15) Uani 1 1 d . . .
C26 C 1.2792(5) 0.0463(3) 0.6508(3) 0.0230(16) Uani 1 1 d . . .
H26 H 1.3081 0.0067 0.6511 0.028 Uiso 1 1 calc R . .
C27 C 1.3331(6) 0.0921(3) 0.6242(4) 0.0287(18) Uani 1 1 d . . .
H27 H 1.3998 0.0841 0.6063 0.034 Uiso 1 1 calc R . .
C28 C 1.2909(5) 0.1496(3) 0.6234(4) 0.0254(17) Uani 1 1 d . . .
H28 H 1.3267 0.1813 0.6045 0.031 Uiso 1 1 calc R . .
C29 C 1.1943(6) 0.1598(3) 0.6513(3) 0.0206(16) Uani 1 1 d . . .
C30 C 1.1554(6) 0.2223(3) 0.6587(4) 0.0288(18) Uani 1 1 d . . .
H30A H 1.2105 0.2404 0.7004 0.035 Uiso 1 1 calc R . .
H30B H 1.1620 0.2455 0.6175 0.035 Uiso 1 1 calc R . .
C31 C 1.0105(5) 0.2872(3) 0.6937(3) 0.0201(16) Uani 1 1 d . . .
H31 H 1.0595 0.2901 0.7432 0.024 Uiso 1 1 calc R . .
C32 C 1.0452(5) 0.3391(3) 0.6524(3) 0.0209(16) Uani 1 1 d . . .
H32A H 1.1333 0.3403 0.6617 0.025 Uiso 1 1 calc R . .
H32B H 1.0118 0.3317 0.6020 0.025 Uiso 1 1 calc R . .
C33 C 1.0017(5) 0.3995(3) 0.6705(4) 0.0237(17) Uani 1 1 d . . .
H33A H 1.0453 0.4106 0.7187 0.028 Uiso 1 1 calc R . .
H33B H 1.0186 0.4301 0.6385 0.028 Uiso 1 1 calc R . .
C34 C 0.8691(5) 0.3980(3) 0.6645(3) 0.0205(16) Uani 1 1 d . . .
H34A H 0.8250 0.3886 0.6159 0.025 Uiso 1 1 calc R . .
H34B H 0.8423 0.4375 0.6766 0.025 Uiso 1 1 calc R . .
C35 C 0.8431(6) 0.3510(3) 0.7138(3) 0.0235(17) Uani 1 1 d . . .
H35A H 0.8888 0.3600 0.7623 0.028 Uiso 1 1 calc R . .
H35B H 0.7571 0.3516 0.7121 0.028 Uiso 1 1 calc R . .
C36 C 0.8775(5) 0.2898(3) 0.6932(3) 0.0153(14) Uani 1 1 d . . .
H36 H 0.8294 0.2818 0.6444 0.018 Uiso 1 1 calc R . .
C37 C 0.7208(5) 0.2311(3) 0.7224(3) 0.0156(14) Uani 1 1 d . . .
H37A H 0.6795 0.2693 0.7247 0.019 Uiso 1 1 calc R . .
H37B H 0.7026 0.2037 0.7573 0.019 Uiso 1 1 calc R . .
C38 C 0.6775(5) 0.2051(3) 0.6513(3) 0.0160(14) Uani 1 1 d . . .
C39 C 0.5672(5) 0.2181(3) 0.6067(3) 0.0190(16) Uani 1 1 d . . .
H39 H 0.5123 0.2426 0.6219 0.023 Uiso 1 1 calc R . .
Nd2 Nd 0.47572(3) 0.302448(15) 0.867032(19) 0.01545(9) Uani 1 1 d . . .
N12 N 0.4517(5) 0.1736(2) 0.8186(3) 0.0197(13) Uani 1 1 d . . .
O11A O 0.4624(4) 0.3556(2) 0.6569(2) 0.0322(12) Uani 1 1 d . . .
O11C O 0.4401(4) 0.28816(18) 0.7311(2) 0.0203(11) Uani 1 1 d . . .
O11B O 0.4675(4) 0.38056(18) 0.7638(2) 0.0222(11) Uani 1 1 d . . .
N13 N 0.3769(5) 0.2422(2) 0.9763(3) 0.0208(13) Uani 1 1 d . . .
O10A O 0.8499(3) 0.28875(18) 0.8863(2) 0.0220(11) Uani 1 1 d . . .
O10B O 0.6693(3) 0.31656(17) 0.8311(2) 0.0175(10) Uani 1 1 d . . .
O10C O 0.7017(4) 0.27965(19) 0.9352(2) 0.0224(11) Uani 1 1 d . . .
N14 N 0.2440(5) 0.3670(3) 0.8395(3) 0.0227(13) Uani 1 1 d . . .
O12B O 0.5507(3) 0.20067(18) 0.8342(2) 0.0217(10) Uani 1 1 d . . .
O12C O 0.3593(3) 0.20414(18) 0.8202(2) 0.0199(10) Uani 1 1 d . . .
O12A O 0.4446(4) 0.12039(19) 0.8037(3) 0.0291(12) Uani 1 1 d . . .
N15 N 0.5569(4) 0.3963(3) 0.9757(3) 0.0219(13) Uani 1 1 d . . .
O13C O 0.3141(4) 0.27604(19) 0.9305(2) 0.0210(11) Uani 1 1 d . . .
O13B O 0.4777(3) 0.22604(19) 0.9680(2) 0.0226(11) Uani 1 1 d . . .
O13A O 0.3429(4) 0.2260(2) 1.0275(2) 0.0284(12) Uani 1 1 d . . .
N11 N 0.4567(4) 0.3416(2) 0.7165(3) 0.0200(13) Uani 1 1 d . . .
O14C O 0.3346(4) 0.39046(18) 0.8795(2) 0.0215(11) Uani 1 1 d . . .
O14B O 0.2583(4) 0.3244(2) 0.8009(2) 0.0239(11) Uani 1 1 d . . .
O14A O 0.1427(4) 0.3862(2) 0.8376(3) 0.0389(14) Uani 1 1 d . . .
N10 N 0.7428(4) 0.2951(2) 0.8848(3) 0.0188(12) Uani 1 1 d . . .
O15C O 0.5294(3) 0.34411(18) 0.9912(2) 0.0183(10) Uani 1 1 d . . .
O15A O 0.5644(4) 0.43867(19) 1.0157(2) 0.0244(11) Uani 1 1 d . . .
O15B O 0.5733(4) 0.40240(18) 0.9152(2) 0.0210(11) Uani 1 1 d . . .
O1X O 0.5796(4) 0.46522(19) 0.6633(2) 0.0254(11) Uani 1 1 d . . .
H1X H 0.5613 0.4310 0.6741 0.038 Uiso 1 1 calc R . .
C1X C 0.5692(6) 0.4675(3) 0.5902(4) 0.0346(19) Uani 1 1 d . . .
H1X1 H 0.4848 0.4653 0.5646 0.052 Uiso 1 1 calc R . .
H1X2 H 0.6123 0.4338 0.5769 0.052 Uiso 1 1 calc R . .
H1X3 H 0.6035 0.5049 0.5788 0.052 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Nd1 N4 139.66(15) . . ?
N7 Nd1 N1 117.99(16) . . ?
N4 Nd1 N1 102.34(16) . . ?
N7 Nd1 N8 64.52(16) . . ?
N4 Nd1 N8 126.83(17) . . ?
N1 Nd1 N8 79.69(15) . . ?
N7 Nd1 N3 127.97(16) . . ?
N4 Nd1 N3 62.45(15) . . ?
N1 Nd1 N3 73.30(15) . . ?
N8 Nd1 N3 152.95(15) . . ?
N7 Nd1 N5 80.90(16) . . ?
N4 Nd1 N5 61.70(15) . . ?
N1 Nd1 N5 151.73(16) . . ?
N8 Nd1 N5 91.61(16) . . ?
N3 Nd1 N5 113.06(15) . . ?
N7 Nd1 N2 75.96(15) . . ?
N4 Nd1 N2 128.15(15) . . ?
N1 Nd1 N2 62.13(15) . . ?
N8 Nd1 N2 100.19(16) . . ?
N3 Nd1 N2 65.70(15) . . ?
N5 Nd1 N2 146.14(15) . . ?
N7 Nd1 N6 61.56(16) . . ?
N4 Nd1 N6 87.89(15) . . ?
N1 Nd1 N6 140.99(15) . . ?
N8 Nd1 N6 123.68(15) . . ?
N3 Nd1 N6 78.80(15) . . ?
N5 Nd1 N6 65.39(15) . . ?
N2 Nd1 N6 81.83(15) . . ?
N7 Nd1 N9 128.35(16) . . ?
N4 Nd1 N9 70.57(15) . . ?
N1 Nd1 N9 60.50(15) . . ?
N8 Nd1 N9 64.75(16) . . ?
N3 Nd1 N9 102.14(14) . . ?
N5 Nd1 N9 91.41(15) . . ?
N2 Nd1 N9 122.36(14) . . ?
N6 Nd1 N9 154.29(15) . . ?
C3 N1 C38 119.6(5) . . ?
C3 N1 Nd1 120.6(4) . . ?
C38 N1 Nd1 119.6(4) . . ?
C4 N2 C5 115.3(4) . . ?
C4 N2 Nd1 106.1(3) . . ?
C5 N2 Nd1 115.2(3) . . ?
C4 N2 H2 106.5 . . ?
C5 N2 H2 106.5 . . ?
Nd1 N2 H2 106.5 . . ?
C11 N3 C10 112.2(4) . . ?
C11 N3 Nd1 114.0(3) . . ?
C10 N3 Nd1 115.9(4) . . ?
C11 N3 H3 104.4 . . ?
C10 N3 H3 104.4 . . ?
Nd1 N3 H3 104.4 . . ?
C12 N4 C16 119.1(5) . . ?
C12 N4 Nd1 121.6(4) . . ?
C16 N4 Nd1 119.3(4) . . ?
C17 N5 C18 111.2(5) . . ?
C17 N5 Nd1 106.9(3) . . ?
C18 N5 Nd1 113.3(3) . . ?
C17 N5 H5 108.4 . . ?
C18 N5 H5 108.4 . . ?
Nd1 N5 H5 108.4 . . ?
C24 N6 C23 108.9(5) . . ?
C24 N6 Nd1 108.0(3) . . ?
C23 N6 Nd1 114.6(3) . . ?
C24 N6 H6 108.4 . . ?
C23 N6 H6 108.4 . . ?
Nd1 N6 H6 108.4 . . ?
C29 N7 C25 119.4(5) . . ?
C29 N7 Nd1 120.7(4) . . ?
C25 N7 Nd1 119.8(4) . . ?
C30 N8 C31 111.1(5) . . ?
C30 N8 Nd1 116.0(4) . . ?
C31 N8 Nd1 115.6(4) . . ?
C30 N8 H8 104.1 . . ?
C31 N8 H8 104.1 . . ?
Nd1 N8 H8 104.1 . . ?
C37 N9 C36 109.6(4) . . ?
C37 N9 Nd1 106.7(3) . . ?
C36 N9 Nd1 114.0(3) . . ?
C37 N9 H9 108.8 . . ?
C36 N9 H9 108.8 . . ?
Nd1 N9 H9 108.8 . . ?
C2 C1 C39 119.8(5) . . ?
C2 C1 H1 120.1 . . ?
C39 C1 H1 120.1 . . ?
C1 C2 C3 118.1(6) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
N1 C3 C2 122.0(6) . . ?
N1 C3 C4 113.7(5) . . ?
C2 C3 C4 124.3(6) . . ?
N2 C4 C3 110.9(5) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 C10 112.8(5) . . ?
N2 C5 C6 113.3(5) . . ?
C10 C5 C6 109.7(4) . . ?
N2 C5 H5A 106.9 . . ?
C10 C5 H5A 106.9 . . ?
C6 C5 H5A 106.9 . . ?
C7 C6 C5 110.7(5) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 110.6(5) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 112.1(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 112.0(5) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 C5 109.9(4) . . ?
N3 C10 C9 112.2(5) . . ?
C5 C10 C9 109.3(5) . . ?
N3 C10 H10 108.5 . . ?
C5 C10 H10 108.5 . . ?
C9 C10 H10 108.5 . . ?
N3 C11 C12 112.2(5) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C13 120.9(6) . . ?
N4 C12 C11 117.1(6) . . ?
C13 C12 C11 121.9(5) . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N4 C16 C15 121.8(6) . . ?
N4 C16 C17 115.6(6) . . ?
C15 C16 C17 122.6(6) . . ?
N5 C17 C16 108.3(5) . . ?
N5 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
N5 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N5 C18 C23 110.3(5) . . ?
N5 C18 C19 113.2(5) . . ?
C23 C18 C19 110.4(5) . . ?
N5 C18 H18 107.6 . . ?
C23 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C19 C18 113.1(5) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 110.3(6) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.0(5) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 112.8(5) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N6 C23 C22 111.3(5) . . ?
N6 C23 C18 110.0(5) . . ?
C22 C23 C18 111.3(5) . . ?
N6 C23 H23 108.1 . . ?
C22 C23 H23 108.1 . . ?
C18 C23 H23 108.1 . . ?
N6 C24 C25 109.6(5) . . ?
N6 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
N6 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N7 C25 C26 121.2(6) . . ?
N7 C25 C24 116.7(5) . . ?
C26 C25 C24 122.1(6) . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 118.1(6) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
N7 C29 C28 121.7(6) . . ?
N7 C29 C30 118.7(6) . . ?
C28 C29 C30 119.3(6) . . ?
N8 C30 C29 113.8(5) . . ?
N8 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
N8 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N8 C31 C32 112.9(5) . . ?
N8 C31 C36 107.2(5) . . ?
C32 C31 C36 111.6(5) . . ?
N8 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C36 C31 H31 108.3 . . ?
C33 C32 C31 113.6(5) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 110.8(5) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 109.5(5) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 110.1(5) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
N9 C36 C35 112.8(5) . . ?
N9 C36 C31 109.1(5) . . ?
C35 C36 C31 111.5(5) . . ?
N9 C36 H36 107.7 . . ?
C35 C36 H36 107.7 . . ?
C31 C36 H36 107.7 . . ?
N9 C37 C38 109.8(5) . . ?
N9 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
N9 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N1 C38 C39 120.9(6) . . ?
N1 C38 C37 115.7(5) . . ?
C39 C38 C37 123.3(6) . . ?
C38 C39 C1 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C1 C39 H39 120.3 . . ?
O10B Nd2 O15C 102.38(13) . . ?
O10B Nd2 O14B 130.75(14) . . ?
O15C Nd2 O14B 112.41(14) . . ?
O10B Nd2 O15B 70.27(14) . . ?
O15C Nd2 O15B 49.62(14) . . ?
O14B Nd2 O15B 107.42(14) . . ?
O10B Nd2 O13C 165.77(13) . . ?
O15C Nd2 O13C 68.85(14) . . ?
O14B Nd2 O13C 63.43(14) . . ?
O15B Nd2 O13C 108.81(14) . . ?
O10B Nd2 O12B 70.15(13) . . ?
O15C Nd2 O12B 123.53(13) . . ?
O14B Nd2 O12B 113.01(14) . . ?
O15B Nd2 O12B 135.79(13) . . ?
O13C Nd2 O12B 104.72(13) . . ?
O10B Nd2 O14C 123.44(13) . . ?
O15C Nd2 O14C 68.49(13) . . ?
O14B Nd2 O14C 49.36(13) . . ?
O15B Nd2 O14C 62.20(13) . . ?
O13C Nd2 O14C 64.94(14) . . ?
O12B Nd2 O14C 161.73(13) . . ?
O10B Nd2 O12C 114.47(13) . . ?
O15C Nd2 O12C 128.45(14) . . ?
O14B Nd2 O12C 68.61(13) . . ?
O15B Nd2 O12C 175.06(13) . . ?
O13C Nd2 O12C 66.98(13) . . ?
O12B Nd2 O12C 49.05(13) . . ?
O14C Nd2 O12C 113.04(13) . . ?
O10B Nd2 O13B 117.49(13) . . ?
O15C Nd2 O13B 63.47(14) . . ?
O14B Nd2 O13B 109.00(14) . . ?
O15B Nd2 O13B 111.63(14) . . ?
O13C Nd2 O13B 48.92(13) . . ?
O12B Nd2 O13B 71.32(14) . . ?
O14C Nd2 O13B 107.50(14) . . ?
O12C Nd2 O13B 67.88(13) . . ?
O10B Nd2 O11C 69.05(13) . . ?
O15C Nd2 O11C 164.43(13) . . ?
O14B Nd2 O11C 68.35(14) . . ?
O15B Nd2 O11C 114.86(14) . . ?
O13C Nd2 O11C 122.03(13) . . ?
O12B Nd2 O11C 66.97(13) . . ?
O14C Nd2 O11C 104.70(13) . . ?
O12C Nd2 O11C 66.89(13) . . ?
O13B Nd2 O11C 131.79(13) . . ?
O10B Nd2 O10C 49.04(13) . . ?
O15C Nd2 O10C 67.77(13) . . ?
O14B Nd2 O10C 179.79(15) . . ?
O15B Nd2 O10C 72.61(13) . . ?
O13C Nd2 O10C 116.77(14) . . ?
O12B Nd2 O10C 66.89(13) . . ?
O14C Nd2 O10C 130.75(13) . . ?
O12C Nd2 O10C 111.37(13) . . ?
O13B Nd2 O10C 71.17(13) . . ?
O11C Nd2 O10C 111.44(14) . . ?
O10B Nd2 O11B 64.03(13) . . ?
O15C Nd2 O11B 116.65(14) . . ?
O14B Nd2 O11B 69.51(13) . . ?
O15B Nd2 O11B 68.82(14) . . ?
O13C Nd2 O11B 129.58(13) . . ?
O12B Nd2 O11B 109.44(14) . . ?
O14C Nd2 O11B 71.34(14) . . ?
O12C Nd2 O11B 111.53(13) . . ?
O13B Nd2 O11B 178.47(12) . . ?
O11C Nd2 O11B 48.20(13) . . ?
O10C Nd2 O11B 110.33(13) . . ?
O12A N12 O12B 121.8(5) . . ?
O12A N12 O12C 121.6(5) . . ?
O12B N12 O12C 116.7(5) . . ?
N11 O11C Nd2 97.3(4) . . ?
N11 O11B Nd2 95.3(4) . . ?
O13A N13 O13C 121.5(5) . . ?
O13A N13 O13B 121.4(5) . . ?
O13C N13 O13B 117.1(6) . . ?
N10 O10B Nd2 99.4(3) . . ?
N10 O10C Nd2 94.0(3) . . ?
O14A N14 O14C 120.2(6) . . ?
O14A N14 O14B 121.1(5) . . ?
O14C N14 O14B 118.7(5) . . ?
O14A N14 Nd2 167.3(4) . . ?
O14C N14 Nd2 61.4(3) . . ?
O14B N14 Nd2 59.2(3) . . ?
N12 O12B Nd2 98.2(3) . . ?
N12 O12C Nd2 95.9(3) . . ?
O15A N15 O15B 121.7(6) . . ?
O15A N15 O15C 122.5(6) . . ?
O15B N15 O15C 115.8(5) . . ?
O15A N15 Nd2 165.9(4) . . ?
O15B N15 Nd2 59.4(3) . . ?
O15C N15 Nd2 58.2(3) . . ?
N13 O13C Nd2 97.7(3) . . ?
N13 O13B Nd2 95.0(3) . . ?
O11A N11 O11C 120.5(6) . . ?
O11A N11 O11B 120.9(6) . . ?
O11C N11 O11B 118.6(6) . . ?
N14 O14C Nd2 93.7(3) . . ?
N14 O14B Nd2 95.9(3) . . ?
O10A N10 O10C 122.1(5) . . ?
O10A N10 O10B 120.5(5) . . ?
O10C N10 O10B 117.3(5) . . ?
N15 O15C Nd2 96.8(4) . . ?
N15 O15B Nd2 95.6(3) . . ?
C1X O1X H1X 109.5 . . ?
O1X C1X H1X1 109.5 . . ?
O1X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
O1X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
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 N7 2.609(5) . ?
Nd1 N4 2.617(5) . ?
Nd1 N1 2.625(5) . ?
Nd1 N8 2.632(5) . ?
Nd1 N3 2.653(5) . ?
Nd1 N5 2.680(5) . ?
Nd1 N2 2.680(5) . ?
Nd1 N6 2.694(5) . ?
Nd1 N9 2.709(5) . ?
N1 C3 1.339(7) . ?
N1 C38 1.355(7) . ?
N2 C4 1.473(7) . ?
N2 C5 1.503(7) . ?
N2 H2 0.9300 . ?
N3 C11 1.477(7) . ?
N3 C10 1.493(7) . ?
N3 H3 0.9300 . ?
N4 C12 1.354(7) . ?
N4 C16 1.355(7) . ?
N5 C17 1.477(7) . ?
N5 C18 1.488(7) . ?
N5 H5 0.9300 . ?
N6 C24 1.482(7) . ?
N6 C23 1.511(7) . ?
N6 H6 0.9300 . ?
N7 C29 1.351(8) . ?
N7 C25 1.355(7) . ?
N8 C30 1.476(8) . ?
N8 C31 1.505(8) . ?
N8 H8 0.9300 . ?
N9 C37 1.485(7) . ?
N9 C36 1.496(7) . ?
N9 H9 0.9300 . ?
C1 C2 1.380(8) . ?
C1 C39 1.385(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.488(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.540(8) . ?
C5 C6 1.547(8) . ?
C5 H5A 1.0000 . ?
C6 C7 1.527(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.542(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C11 C12 1.491(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.403(8) . ?
C13 C14 1.367(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.512(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.526(8) . ?
C18 C19 1.534(8) . ?
C18 H18 1.0000 . ?
C19 C20 1.519(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.515(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.492(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.381(8) . ?
C26 C27 1.379(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.493(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(8) . ?
C31 C36 1.542(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.523(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.512(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 1.0000 . ?
C37 C38 1.490(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.384(8) . ?
C39 H39 0.9500 . ?
Nd2 O10B 2.548(4) . ?
Nd2 O15C 2.556(4) . ?
Nd2 O14B 2.570(4) . ?
Nd2 O15B 2.583(4) . ?
Nd2 O13C 2.587(4) . ?
Nd2 O12B 2.589(4) . ?
Nd2 O14C 2.620(4) . ?
Nd2 O12C 2.628(4) . ?
Nd2 O13B 2.635(4) . ?
Nd2 O11C 2.640(5) . ?
Nd2 O10C 2.668(4) . ?
Nd2 O11B 2.680(4) . ?
N12 O12A 1.228(6) . ?
N12 O12B 1.266(6) . ?
N12 O12C 1.280(6) . ?
O11A N11 1.242(6) . ?
O11C N11 1.262(6) . ?
O11B N11 1.265(6) . ?
N13 O13A 1.237(6) . ?
N13 O13C 1.260(6) . ?
N13 O13B 1.275(6) . ?
O10A N10 1.245(6) . ?
O10B N10 1.274(6) . ?
O10C N10 1.264(6) . ?
N14 O14A 1.243(6) . ?
N14 O14C 1.256(6) . ?
N14 O14B 1.263(6) . ?
N15 O15A 1.228(6) . ?
N15 O15B 1.272(6) . ?
N15 O15C 1.274(6) . ?
O1X C1X 1.425(8) . ?
O1X H1X 0.8400 . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1X H1X O11A 0.84 2.03 2.801(6) 153.2 .
O1X H1X O11B 0.84 2.58 3.264(6) 139.3 .
N2 H2 O15A 0.93 2.51 3.265(7) 138.4 4_665
N3 H3 O1X 0.93 2.19 3.086(7) 161.7 2_646
N5 H5 O12C 0.93 2.24 3.159(6) 171.6 1_655
N6 H6 O1X 0.93 2.17 3.066(7) 162.8 2_646
N8 H8 O13A 0.93 2.36 3.208(7) 150.9 4_665
N9 H9 O10A 0.93 2.27 3.123(7) 152.3 .
C1 H1 O10A 0.95 2.44 3.267(7) 145.2 4_565
C4 H4B O15C 0.99 2.22 3.134(7) 153.1 4_665
C5 H5A O15B 1.00 2.48 3.197(7) 128.7 2_646
C6 H6B O15A 0.99 2.48 3.410(7) 156.3 2_646
C8 H8A O14A 0.99 2.43 3.251(8) 139.7 2_546
C23 H23 O12A 1.00 2.55 3.501(8) 159.9 1_655
C31 H31 O14B 1.00 2.42 3.208(7) 135.4 1_655
C32 H32B O13A 0.99 2.49 3.280(8) 136.8 4_665
C33 H33A O14A 0.99 2.40 3.307(8) 152.2 1_655
C36 H36 O13A 1.00 2.37 3.227(8) 142.9 4_665
C37 H37A O10B 0.99 2.39 3.060(7) 124.1 .
C19 H19B O13A 0.99 2.58 3.294(8) 129.0 1_655
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Nd1 N1 C3 36.1(5) . . . . ?
N4 Nd1 N1 C3 -144.5(4) . . . . ?
N8 Nd1 N1 C3 89.8(4) . . . . ?
N3 Nd1 N1 C3 -88.5(4) . . . . ?
N5 Nd1 N1 C3 163.7(4) . . . . ?
N2 Nd1 N1 C3 -17.6(4) . . . . ?
N6 Nd1 N1 C3 -42.4(5) . . . . ?
N9 Nd1 N1 C3 156.5(5) . . . . ?
N7 Nd1 N1 C38 -149.2(4) . . . . ?
N4 Nd1 N1 C38 30.2(4) . . . . ?
N8 Nd1 N1 C38 -95.5(4) . . . . ?
N3 Nd1 N1 C38 86.1(4) . . . . ?
N5 Nd1 N1 C38 -21.7(6) . . . . ?
N2 Nd1 N1 C38 157.0(5) . . . . ?
N6 Nd1 N1 C38 132.3(4) . . . . ?
N9 Nd1 N1 C38 -28.8(4) . . . . ?
N7 Nd1 N2 C4 -95.8(4) . . . . ?
N4 Nd1 N2 C4 120.8(3) . . . . ?
N1 Nd1 N2 C4 37.0(3) . . . . ?
N8 Nd1 N2 C4 -35.5(4) . . . . ?
N3 Nd1 N2 C4 120.3(4) . . . . ?
N5 Nd1 N2 C4 -144.1(3) . . . . ?
N6 Nd1 N2 C4 -158.4(4) . . . . ?
N9 Nd1 N2 C4 31.0(4) . . . . ?
N7 Nd1 N2 C5 135.4(4) . . . . ?
N4 Nd1 N2 C5 -8.0(4) . . . . ?
N1 Nd1 N2 C5 -91.8(4) . . . . ?
N8 Nd1 N2 C5 -164.3(3) . . . . ?
N3 Nd1 N2 C5 -8.5(3) . . . . ?
N5 Nd1 N2 C5 87.1(4) . . . . ?
N6 Nd1 N2 C5 72.8(4) . . . . ?
N9 Nd1 N2 C5 -97.8(4) . . . . ?
N7 Nd1 N3 C11 162.0(3) . . . . ?
N4 Nd1 N3 C11 28.9(4) . . . . ?
N1 Nd1 N3 C11 -85.2(4) . . . . ?
N8 Nd1 N3 C11 -88.9(5) . . . . ?
N5 Nd1 N3 C11 65.4(4) . . . . ?
N2 Nd1 N3 C11 -151.6(4) . . . . ?
N6 Nd1 N3 C11 122.3(4) . . . . ?
N9 Nd1 N3 C11 -31.4(4) . . . . ?
N7 Nd1 N3 C10 -65.5(4) . . . . ?
N4 Nd1 N3 C10 161.4(4) . . . . ?
N1 Nd1 N3 C10 47.3(4) . . . . ?
N8 Nd1 N3 C10 43.7(6) . . . . ?
N5 Nd1 N3 C10 -162.0(3) . . . . ?
N2 Nd1 N3 C10 -19.1(3) . . . . ?
N6 Nd1 N3 C10 -105.1(4) . . . . ?
N9 Nd1 N3 C10 101.2(4) . . . . ?
N7 Nd1 N4 C12 -133.8(4) . . . . ?
N1 Nd1 N4 C12 47.0(4) . . . . ?
N8 Nd1 N4 C12 133.2(4) . . . . ?
N3 Nd1 N4 C12 -16.6(4) . . . . ?
N5 Nd1 N4 C12 -158.1(5) . . . . ?
N2 Nd1 N4 C12 -17.1(5) . . . . ?
N6 Nd1 N4 C12 -95.0(4) . . . . ?
N9 Nd1 N4 C12 99.3(4) . . . . ?
N7 Nd1 N4 C16 47.4(5) . . . . ?
N1 Nd1 N4 C16 -131.8(4) . . . . ?
N8 Nd1 N4 C16 -45.5(5) . . . . ?
N3 Nd1 N4 C16 164.7(5) . . . . ?
N5 Nd1 N4 C16 23.2(4) . . . . ?
N2 Nd1 N4 C16 164.1(4) . . . . ?
N6 Nd1 N4 C16 86.2(4) . . . . ?
N9 Nd1 N4 C16 -79.5(4) . . . . ?
N7 Nd1 N5 C17 154.4(4) . . . . ?
N4 Nd1 N5 C17 -41.2(3) . . . . ?
N1 Nd1 N5 C17 19.6(5) . . . . ?
N8 Nd1 N5 C17 90.6(4) . . . . ?
N3 Nd1 N5 C17 -78.0(4) . . . . ?
N2 Nd1 N5 C17 -158.4(3) . . . . ?
N6 Nd1 N5 C17 -142.8(4) . . . . ?
N9 Nd1 N5 C17 25.8(4) . . . . ?
N7 Nd1 N5 C18 -82.8(4) . . . . ?
N4 Nd1 N5 C18 81.6(4) . . . . ?
N1 Nd1 N5 C18 142.4(4) . . . . ?
N8 Nd1 N5 C18 -146.6(4) . . . . ?
N3 Nd1 N5 C18 44.7(4) . . . . ?
N2 Nd1 N5 C18 -35.6(5) . . . . ?
N6 Nd1 N5 C18 -20.0(4) . . . . ?
N9 Nd1 N5 C18 148.6(4) . . . . ?
N7 Nd1 N6 C24 -39.1(3) . . . . ?
N4 Nd1 N6 C24 168.3(4) . . . . ?
N1 Nd1 N6 C24 61.2(4) . . . . ?
N8 Nd1 N6 C24 -57.5(4) . . . . ?
N3 Nd1 N6 C24 106.0(4) . . . . ?
N5 Nd1 N6 C24 -132.0(4) . . . . ?
N2 Nd1 N6 C24 39.3(3) . . . . ?
N9 Nd1 N6 C24 -159.2(3) . . . . ?
N7 Nd1 N6 C23 82.4(4) . . . . ?
N4 Nd1 N6 C23 -70.2(4) . . . . ?
N1 Nd1 N6 C23 -177.3(4) . . . . ?
N8 Nd1 N6 C23 64.0(5) . . . . ?
N3 Nd1 N6 C23 -132.5(4) . . . . ?
N5 Nd1 N6 C23 -10.5(4) . . . . ?
N2 Nd1 N6 C23 160.8(4) . . . . ?
N9 Nd1 N6 C23 -37.7(6) . . . . ?
N4 Nd1 N7 C29 -113.2(5) . . . . ?
N1 Nd1 N7 C29 65.9(5) . . . . ?
N8 Nd1 N7 C29 4.5(4) . . . . ?
N3 Nd1 N7 C29 156.0(4) . . . . ?
N5 Nd1 N7 C29 -91.7(4) . . . . ?
N2 Nd1 N7 C29 113.2(5) . . . . ?
N6 Nd1 N7 C29 -158.6(5) . . . . ?
N9 Nd1 N7 C29 -7.2(5) . . . . ?
N4 Nd1 N7 C25 69.3(5) . . . . ?
N1 Nd1 N7 C25 -111.5(4) . . . . ?
N8 Nd1 N7 C25 -173.0(5) . . . . ?
N3 Nd1 N7 C25 -21.4(5) . . . . ?
N5 Nd1 N7 C25 90.8(4) . . . . ?
N2 Nd1 N7 C25 -64.3(4) . . . . ?
N6 Nd1 N7 C25 23.9(4) . . . . ?
N9 Nd1 N7 C25 175.4(4) . . . . ?
N7 Nd1 N8 C30 -17.2(4) . . . . ?
N4 Nd1 N8 C30 117.1(4) . . . . ?
N1 Nd1 N8 C30 -145.2(5) . . . . ?
N3 Nd1 N8 C30 -141.6(4) . . . . ?
N5 Nd1 N8 C30 61.9(5) . . . . ?
N2 Nd1 N8 C30 -86.2(5) . . . . ?
N6 Nd1 N8 C30 0.7(5) . . . . ?
N9 Nd1 N8 C30 152.7(5) . . . . ?
N7 Nd1 N8 C31 -150.0(4) . . . . ?
N4 Nd1 N8 C31 -15.7(5) . . . . ?
N1 Nd1 N8 C31 82.0(4) . . . . ?
N3 Nd1 N8 C31 85.6(5) . . . . ?
N5 Nd1 N8 C31 -70.9(4) . . . . ?
N2 Nd1 N8 C31 141.0(4) . . . . ?
N6 Nd1 N8 C31 -132.1(4) . . . . ?
N9 Nd1 N8 C31 19.9(4) . . . . ?
N7 Nd1 N9 C37 145.9(3) . . . . ?
N4 Nd1 N9 C37 -75.4(4) . . . . ?
N1 Nd1 N9 C37 42.0(3) . . . . ?
N8 Nd1 N9 C37 134.3(4) . . . . ?
N3 Nd1 N9 C37 -20.7(4) . . . . ?
N5 Nd1 N9 C37 -134.6(4) . . . . ?
N2 Nd1 N9 C37 48.1(4) . . . . ?
N6 Nd1 N9 C37 -110.0(4) . . . . ?
N7 Nd1 N9 C36 24.8(4) . . . . ?
N4 Nd1 N9 C36 163.5(4) . . . . ?
N1 Nd1 N9 C36 -79.1(4) . . . . ?
N8 Nd1 N9 C36 13.2(3) . . . . ?
N3 Nd1 N9 C36 -141.8(4) . . . . ?
N5 Nd1 N9 C36 104.3(4) . . . . ?
N2 Nd1 N9 C36 -73.0(4) . . . . ?
N6 Nd1 N9 C36 128.9(4) . . . . ?
C39 C1 C2 C3 1.1(9) . . . . ?
C38 N1 C3 C2 -0.7(9) . . . . ?
Nd1 N1 C3 C2 174.0(4) . . . . ?
C38 N1 C3 C4 179.2(5) . . . . ?
Nd1 N1 C3 C4 -6.1(7) . . . . ?
C1 C2 C3 N1 -0.9(9) . . . . ?
C1 C2 C3 C4 179.3(6) . . . . ?
C5 N2 C4 C3 71.3(6) . . . . ?
Nd1 N2 C4 C3 -57.5(5) . . . . ?
N1 C3 C4 N2 44.4(7) . . . . ?
C2 C3 C4 N2 -135.8(6) . . . . ?
C4 N2 C5 C10 -89.6(6) . . . . ?
Nd1 N2 C5 C10 34.5(5) . . . . ?
C4 N2 C5 C6 35.7(7) . . . . ?
Nd1 N2 C5 C6 159.8(4) . . . . ?
N2 C5 C6 C7 173.3(5) . . . . ?
C10 C5 C6 C7 -59.7(6) . . . . ?
C5 C6 C7 C8 57.5(6) . . . . ?
C6 C7 C8 C9 -54.8(7) . . . . ?
C7 C8 C9 C10 54.6(7) . . . . ?
C11 N3 C10 C5 177.0(5) . . . . ?
Nd1 N3 C10 C5 43.6(5) . . . . ?
C11 N3 C10 C9 -61.1(6) . . . . ?
Nd1 N3 C10 C9 165.5(4) . . . . ?
N2 C5 C10 N3 -51.2(6) . . . . ?
C6 C5 C10 N3 -178.6(5) . . . . ?
N2 C5 C10 C9 -174.8(4) . . . . ?
C6 C5 C10 C9 57.9(6) . . . . ?
C8 C9 C10 N3 -177.9(5) . . . . ?
C8 C9 C10 C5 -55.7(6) . . . . ?
C10 N3 C11 C12 -174.4(5) . . . . ?
Nd1 N3 C11 C12 -40.1(6) . . . . ?
C16 N4 C12 C13 0.8(8) . . . . ?
Nd1 N4 C12 C13 -177.9(4) . . . . ?
C16 N4 C12 C11 -179.4(5) . . . . ?
Nd1 N4 C12 C11 1.8(7) . . . . ?
N3 C11 C12 N4 25.8(7) . . . . ?
N3 C11 C12 C13 -154.5(5) . . . . ?
N4 C12 C13 C14 -1.1(9) . . . . ?
C11 C12 C13 C14 179.2(6) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C13 C14 C15 C16 1.6(9) . . . . ?
C12 N4 C16 C15 0.6(9) . . . . ?
Nd1 N4 C16 C15 179.4(4) . . . . ?
C12 N4 C16 C17 -179.7(5) . . . . ?
Nd1 N4 C16 C17 -0.9(7) . . . . ?
C14 C15 C16 N4 -1.8(9) . . . . ?
C14 C15 C16 C17 178.5(6) . . . . ?
C18 N5 C17 C16 -66.5(6) . . . . ?
Nd1 N5 C17 C16 57.7(5) . . . . ?
N4 C16 C17 N5 -39.5(7) . . . . ?
C15 C16 C17 N5 140.2(6) . . . . ?
C17 N5 C18 C23 169.1(5) . . . . ?
Nd1 N5 C18 C23 48.7(6) . . . . ?
C17 N5 C18 C19 -66.7(7) . . . . ?
Nd1 N5 C18 C19 172.9(4) . . . . ?
N5 C18 C19 C20 -178.7(5) . . . . ?
C23 C18 C19 C20 -54.5(8) . . . . ?
C18 C19 C20 C21 57.0(8) . . . . ?
C19 C20 C21 C22 -56.4(8) . . . . ?
C20 C21 C22 C23 56.5(8) . . . . ?
C24 N6 C23 C22 -76.2(6) . . . . ?
Nd1 N6 C23 C22 162.8(4) . . . . ?
C24 N6 C23 C18 160.0(5) . . . . ?
Nd1 N6 C23 C18 39.0(6) . . . . ?
C21 C22 C23 N6 -177.7(5) . . . . ?
C21 C22 C23 C18 -54.6(7) . . . . ?
N5 C18 C23 N6 -58.3(7) . . . . ?
C19 C18 C23 N6 175.9(5) . . . . ?
N5 C18 C23 C22 178.0(5) . . . . ?
C19 C18 C23 C22 52.1(7) . . . . ?
C23 N6 C24 C25 -71.6(6) . . . . ?
Nd1 N6 C24 C25 53.4(5) . . . . ?
C29 N7 C25 C26 -0.1(8) . . . . ?
Nd1 N7 C25 C26 177.4(4) . . . . ?
C29 N7 C25 C24 178.2(5) . . . . ?
Nd1 N7 C25 C24 -4.3(7) . . . . ?
N6 C24 C25 N7 -34.5(7) . . . . ?
N6 C24 C25 C26 143.8(5) . . . . ?
N7 C25 C26 C27 -0.4(9) . . . . ?
C24 C25 C26 C27 -178.5(6) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C26 C27 C28 C29 1.1(10) . . . . ?
C25 N7 C29 C28 1.1(9) . . . . ?
Nd1 N7 C29 C28 -176.4(4) . . . . ?
C25 N7 C29 C30 -173.6(5) . . . . ?
Nd1 N7 C29 C30 8.9(7) . . . . ?
C27 C28 C29 N7 -1.6(9) . . . . ?
C27 C28 C29 C30 173.1(6) . . . . ?
C31 N8 C30 C29 163.1(6) . . . . ?
Nd1 N8 C30 C29 28.3(7) . . . . ?
N7 C29 C30 N8 -24.9(9) . . . . ?
C28 C29 C30 N8 160.3(6) . . . . ?
C30 N8 C31 C32 52.1(7) . . . . ?
Nd1 N8 C31 C32 -172.8(4) . . . . ?
C30 N8 C31 C36 175.5(5) . . . . ?
Nd1 N8 C31 C36 -49.5(6) . . . . ?
N8 C31 C32 C33 168.5(5) . . . . ?
C36 C31 C32 C33 47.7(7) . . . . ?
C31 C32 C33 C34 -52.6(7) . . . . ?
C32 C33 C34 C35 59.2(7) . . . . ?
C33 C34 C35 C36 -62.6(7) . . . . ?
C37 N9 C36 C35 72.6(6) . . . . ?
Nd1 N9 C36 C35 -167.9(4) . . . . ?
C37 N9 C36 C31 -162.9(5) . . . . ?
Nd1 N9 C36 C31 -43.4(5) . . . . ?
C34 C35 C36 N9 -178.7(5) . . . . ?
C34 C35 C36 C31 58.1(7) . . . . ?
N8 C31 C36 N9 60.4(6) . . . . ?
C32 C31 C36 N9 -175.5(5) . . . . ?
N8 C31 C36 C35 -174.3(5) . . . . ?
C32 C31 C36 C35 -50.2(7) . . . . ?
C36 N9 C37 C38 68.2(6) . . . . ?
Nd1 N9 C37 C38 -55.6(5) . . . . ?
C3 N1 C38 C39 2.0(9) . . . . ?
Nd1 N1 C38 C39 -172.7(4) . . . . ?
C3 N1 C38 C37 -175.4(5) . . . . ?
Nd1 N1 C38 C37 9.8(7) . . . . ?
N9 C37 C38 N1 32.6(7) . . . . ?
N9 C37 C38 C39 -144.8(6) . . . . ?
N1 C38 C39 C1 -1.9(9) . . . . ?
C37 C38 C39 C1 175.4(6) . . . . ?
C2 C1 C39 C38 0.3(9) . . . . ?
O10B Nd2 O11C N11 -68.7(3) . . . . ?
O15C Nd2 O11C N11 -10.0(6) . . . . ?
O14B Nd2 O11C N11 86.0(3) . . . . ?
O15B Nd2 O11C N11 -13.9(4) . . . . ?
O13C Nd2 O11C N11 121.3(3) . . . . ?
O12B Nd2 O11C N11 -145.3(3) . . . . ?
O14C Nd2 O11C N11 51.9(3) . . . . ?
O12C Nd2 O11C N11 161.1(3) . . . . ?
O13B Nd2 O11C N11 -177.4(3) . . . . ?
O10C Nd2 O11C N11 -94.0(3) . . . . ?
O11B Nd2 O11C N11 4.6(3) . . . . ?
O10B Nd2 O11B N11 79.8(3) . . . . ?
O15C Nd2 O11B N11 171.1(3) . . . . ?
O14B Nd2 O11B N11 -83.4(3) . . . . ?
O15B Nd2 O11B N11 157.4(3) . . . . ?
O13C Nd2 O11B N11 -105.2(3) . . . . ?
O12B Nd2 O11B N11 24.7(3) . . . . ?
O14C Nd2 O11B N11 -136.0(3) . . . . ?
O12C Nd2 O11B N11 -27.9(3) . . . . ?
O11C Nd2 O11B N11 -4.6(3) . . . . ?
O10C Nd2 O11B N11 96.5(3) . . . . ?
O15C Nd2 O10B N10 48.0(3) . . . . ?
O14B Nd2 O10B N10 -177.2(3) . . . . ?
O15B Nd2 O10B N10 86.4(3) . . . . ?
O13C Nd2 O10B N10 -2.4(7) . . . . ?
O12B Nd2 O10B N10 -73.5(3) . . . . ?
O14C Nd2 O10B N10 120.2(3) . . . . ?
O12C Nd2 O10B N10 -95.1(3) . . . . ?
O13B Nd2 O10B N10 -18.4(4) . . . . ?
O11C Nd2 O10B N10 -145.6(3) . . . . ?
O10C Nd2 O10B N10 2.7(3) . . . . ?
O11B Nd2 O10B N10 161.8(4) . . . . ?
O10B Nd2 O10C N10 -2.7(3) . . . . ?
O15C Nd2 O10C N10 -134.1(3) . . . . ?
O15B Nd2 O10C N10 -81.3(3) . . . . ?
O13C Nd2 O10C N10 175.9(3) . . . . ?
O12B Nd2 O10C N10 80.5(3) . . . . ?
O14C Nd2 O10C N10 -105.1(3) . . . . ?
O12C Nd2 O10C N10 101.8(3) . . . . ?
O13B Nd2 O10C N10 157.7(3) . . . . ?
O11C Nd2 O10C N10 29.2(3) . . . . ?
O11B Nd2 O10C N10 -22.6(3) . . . . ?
O10B Nd2 N14 O14A -173(2) . . . . ?
O15C Nd2 N14 O14A -66(2) . . . . ?
O14B Nd2 N14 O14A 95(2) . . . . ?
O15B Nd2 N14 O14A -116(2) . . . . ?
O13C Nd2 N14 O14A -1(2) . . . . ?
O12B Nd2 N14 O14A 76(2) . . . . ?
O14C Nd2 N14 O14A -101(2) . . . . ?
O12C Nd2 N14 O14A 62(2) . . . . ?
O13B Nd2 N14 O14A -5(2) . . . . ?
O11C Nd2 N14 O14A 129(2) . . . . ?
O10C Nd2 N14 O14A -85(2) . . . . ?
O11B Nd2 N14 O14A 175(2) . . . . ?
O10B Nd2 N14 O14C -72.2(4) . . . . ?
O15C Nd2 N14 O14C 34.2(4) . . . . ?
O14B Nd2 N14 O14C -164.4(6) . . . . ?
O15B Nd2 N14 O14C -15.4(4) . . . . ?
O13C Nd2 N14 O14C 99.8(4) . . . . ?
O12B Nd2 N14 O14C 176.2(3) . . . . ?
O12C Nd2 N14 O14C 162.7(4) . . . . ?
O13B Nd2 N14 O14C 96.0(4) . . . . ?
O11C Nd2 N14 O14C -130.4(4) . . . . ?
O10C Nd2 N14 O14C 15.2(6) . . . . ?
O11B Nd2 N14 O14C -84.4(4) . . . . ?
O10B Nd2 N14 O14B 92.2(4) . . . . ?
O15C Nd2 N14 O14B -161.4(4) . . . . ?
O15B Nd2 N14 O14B 149.0(4) . . . . ?
O13C Nd2 N14 O14B -95.8(4) . . . . ?
O12B Nd2 N14 O14B -19.4(4) . . . . ?
O14C Nd2 N14 O14B 164.4(6) . . . . ?
O12C Nd2 N14 O14B -32.9(4) . . . . ?
O13B Nd2 N14 O14B -99.6(3) . . . . ?
O11C Nd2 N14 O14B 34.0(3) . . . . ?
O10C Nd2 N14 O14B 179.6(3) . . . . ?
O11B Nd2 N14 O14B 80.0(3) . . . . ?
O12A N12 O12B Nd2 -175.0(5) . . . . ?
O12C N12 O12B Nd2 4.0(5) . . . . ?
O10B Nd2 O12B N12 -156.0(4) . . . . ?
O15C Nd2 O12B N12 112.1(3) . . . . ?
O14B Nd2 O12B N12 -29.0(4) . . . . ?
O15B Nd2 O12B N12 176.4(3) . . . . ?
O13C Nd2 O12B N12 38.0(3) . . . . ?
O14C Nd2 O12B N12 -15.1(6) . . . . ?
O12C Nd2 O12B N12 -2.3(3) . . . . ?
O13B Nd2 O12B N12 74.2(3) . . . . ?
O11C Nd2 O12B N12 -81.0(3) . . . . ?
O10C Nd2 O12B N12 151.2(4) . . . . ?
O11B Nd2 O12B N12 -104.4(3) . . . . ?
O12A N12 O12C Nd2 175.1(5) . . . . ?
O12B N12 O12C Nd2 -3.9(5) . . . . ?
O10B Nd2 O12C N12 29.5(4) . . . . ?
O15C Nd2 O12C N12 -101.9(3) . . . . ?
O14B Nd2 O12C N12 155.8(4) . . . . ?
O13C Nd2 O12C N12 -135.0(3) . . . . ?
O12B Nd2 O12C N12 2.3(3) . . . . ?
O14C Nd2 O12C N12 177.9(3) . . . . ?
O13B Nd2 O12C N12 -81.7(3) . . . . ?
O11C Nd2 O12C N12 81.1(3) . . . . ?
O10C Nd2 O12C N12 -23.9(4) . . . . ?
O11B Nd2 O12C N12 99.8(3) . . . . ?
O10B Nd2 N15 O15A 139.6(19) . . . . ?
O15C Nd2 N15 O15A -97.1(19) . . . . ?
O14B Nd2 N15 O15A 6.7(19) . . . . ?
O15B Nd2 N15 O15A 99(2) . . . . ?
O13C Nd2 N15 O15A -53.9(19) . . . . ?
O12B Nd2 N15 O15A -162.3(18) . . . . ?
O14C Nd2 N15 O15A 8.7(18) . . . . ?
O12C Nd2 N15 O15A -72(2) . . . . ?
O13B Nd2 N15 O15A -102.8(19) . . . . ?
O11C Nd2 N15 O15A 84.6(19) . . . . ?
O10C Nd2 N15 O15A -173.5(19) . . . . ?
O11B Nd2 N15 O15A 75.6(19) . . . . ?
O10B Nd2 N15 O15B 41.0(3) . . . . ?
O15C Nd2 N15 O15B 164.3(5) . . . . ?
O14B Nd2 N15 O15B -92.0(3) . . . . ?
O13C Nd2 N15 O15B -152.5(3) . . . . ?
O12B Nd2 N15 O15B 99.1(4) . . . . ?
O14C Nd2 N15 O15B -89.9(3) . . . . ?
O12C Nd2 N15 O15B -170.8(3) . . . . ?
O13B Nd2 N15 O15B 158.5(3) . . . . ?
O11C Nd2 N15 O15B -14.1(4) . . . . ?
O10C Nd2 N15 O15B 87.9(3) . . . . ?
O11B Nd2 N15 O15B -23.0(3) . . . . ?
O10B Nd2 N15 O15C -123.3(3) . . . . ?
O14B Nd2 N15 O15C 103.8(3) . . . . ?
O15B Nd2 N15 O15C -164.3(5) . . . . ?
O13C Nd2 N15 O15C 43.2(3) . . . . ?
O12B Nd2 N15 O15C -65.2(4) . . . . ?
O14C Nd2 N15 O15C 105.8(3) . . . . ?
O12C Nd2 N15 O15C 24.9(5) . . . . ?
O13B Nd2 N15 O15C -5.7(3) . . . . ?
O11C Nd2 N15 O15C -178.3(3) . . . . ?
O10C Nd2 N15 O15C -76.4(3) . . . . ?
O11B Nd2 N15 O15C 172.7(3) . . . . ?
O13A N13 O13C Nd2 167.5(5) . . . . ?
O13B N13 O13C Nd2 -11.7(5) . . . . ?
O10B Nd2 O13C N13 -12.2(7) . . . . ?
O15C Nd2 O13C N13 -66.0(3) . . . . ?
O14B Nd2 O13C N13 163.4(4) . . . . ?
O15B Nd2 O13C N13 -96.1(3) . . . . ?
O12B Nd2 O13C N13 54.7(3) . . . . ?
O14C Nd2 O13C N13 -141.4(4) . . . . ?
O12C Nd2 O13C N13 86.7(3) . . . . ?
O13B Nd2 O13C N13 6.6(3) . . . . ?
O11C Nd2 O13C N13 126.5(3) . . . . ?
O10C Nd2 O13C N13 -16.5(4) . . . . ?
O11B Nd2 O13C N13 -173.7(3) . . . . ?
O13A N13 O13B Nd2 -167.8(5) . . . . ?
O13C N13 O13B Nd2 11.4(5) . . . . ?
O10B Nd2 O13B N13 168.3(3) . . . . ?
O15C Nd2 O13B N13 77.7(3) . . . . ?
O14B Nd2 O13B N13 -28.5(3) . . . . ?
O15B Nd2 O13B N13 90.0(3) . . . . ?
O13C Nd2 O13B N13 -6.5(3) . . . . ?
O12B Nd2 O13B N13 -137.1(3) . . . . ?
O14C Nd2 O13B N13 23.7(3) . . . . ?
O12C Nd2 O13B N13 -84.7(3) . . . . ?
O11C Nd2 O13B N13 -106.0(3) . . . . ?
O10C Nd2 O13B N13 151.7(3) . . . . ?
Nd2 O11C N11 O11A 171.6(4) . . . . ?
Nd2 O11C N11 O11B -8.3(5) . . . . ?
Nd2 O11B N11 O11A -171.8(5) . . . . ?
Nd2 O11B N11 O11C 8.1(5) . . . . ?
O14A N14 O14C Nd2 165.5(5) . . . . ?
O14B N14 O14C Nd2 -15.3(6) . . . . ?
O10B Nd2 O14C N14 126.2(3) . . . . ?
O15C Nd2 O14C N14 -142.8(4) . . . . ?
O14B Nd2 O14C N14 8.6(3) . . . . ?
O15B Nd2 O14C N14 162.6(4) . . . . ?
O13C Nd2 O14C N14 -67.0(3) . . . . ?
O12B Nd2 O14C N14 -8.4(7) . . . . ?
O12C Nd2 O14C N14 -18.9(4) . . . . ?
O13B Nd2 O14C N14 -91.7(4) . . . . ?
O11C Nd2 O14C N14 51.9(4) . . . . ?
O10C Nd2 O14C N14 -171.6(3) . . . . ?
O11B Nd2 O14C N14 87.2(4) . . . . ?
O14A N14 O14B Nd2 -165.1(5) . . . . ?
O14C N14 O14B Nd2 15.6(6) . . . . ?
O10B Nd2 O14B N14 -111.2(4) . . . . ?
O15C Nd2 O14B N14 20.2(4) . . . . ?
O15B Nd2 O14B N14 -32.6(4) . . . . ?
O13C Nd2 O14B N14 70.2(3) . . . . ?
O12B Nd2 O14B N14 165.7(3) . . . . ?
O14C Nd2 O14B N14 -8.6(3) . . . . ?
O12C Nd2 O14B N14 144.3(4) . . . . ?
O13B Nd2 O14B N14 88.5(4) . . . . ?
O11C Nd2 O14B N14 -143.0(4) . . . . ?
O11B Nd2 O14B N14 -91.1(4) . . . . ?
Nd2 O10C N10 O10A -174.1(5) . . . . ?
Nd2 O10C N10 O10B 4.5(5) . . . . ?
Nd2 O10B N10 O10A 173.9(4) . . . . ?
Nd2 O10B N10 O10C -4.8(5) . . . . ?
O15A N15 O15C Nd2 163.3(5) . . . . ?
O15B N15 O15C Nd2 -15.0(5) . . . . ?
O10B Nd2 O15C N15 58.8(3) . . . . ?
O14B Nd2 O15C N15 -85.6(3) . . . . ?
O15B Nd2 O15C N15 8.7(3) . . . . ?
O13C Nd2 O15C N15 -132.9(3) . . . . ?
O12B Nd2 O15C N15 133.1(3) . . . . ?
O14C Nd2 O15C N15 -62.5(3) . . . . ?
O12C Nd2 O15C N15 -165.5(3) . . . . ?
O13B Nd2 O15C N15 173.6(3) . . . . ?
O11C Nd2 O15C N15 4.0(6) . . . . ?
O10C Nd2 O15C N15 94.3(3) . . . . ?
O11B Nd2 O15C N15 -8.1(4) . . . . ?
O15A N15 O15B Nd2 -163.5(5) . . . . ?
O15C N15 O15B Nd2 14.8(5) . . . . ?
O10B Nd2 O15B N15 -135.8(3) . . . . ?
O15C Nd2 O15B N15 -8.7(3) . . . . ?
O14B Nd2 O15B N15 96.3(3) . . . . ?
O13C Nd2 O15B N15 29.1(3) . . . . ?
O12B Nd2 O15B N15 -108.2(3) . . . . ?
O14C Nd2 O15B N15 75.9(3) . . . . ?
O13B Nd2 O15B N15 -23.2(3) . . . . ?
O11C Nd2 O15B N15 170.0(3) . . . . ?
O10C Nd2 O15B N15 -83.9(3) . . . . ?
O11B Nd2 O15B N15 155.3(3) . . . . ?
