#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306146.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_4306146
loop_
_publ_author_name
'Nail M. Shavaleev'
'Rosario Scopelliti'
'Frédéric Gumy'
'Jean-Claude G. Bünzli'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCSL
BCH 1402 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       jean-claude.bunzli@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 25'
_publ_contact_author_name        'Jean-Claude Bünzli'
_publ_contact_author_phone       '+41 21 693 98 21'
_publ_section_title
;
Near-Infrared Luminescence of Nine-Coordinate Neodymium Complexes with
Benzimidazole-Substituted 8-Hydroxyquinolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9055
_journal_page_last               9068
_journal_paper_doi               10.1021/ic8010585
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C63 H60 N9 Nd O6, 5(C2 H3 N)'
_chemical_formula_sum            'C73 H75 N14 Nd O6'
_chemical_formula_weight         1388.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.889(2)
_cell_angle_beta                 100.872(2)
_cell_angle_gamma                111.688(3)
_cell_formula_units_Z            2
_cell_length_a                   15.6030(5)
_cell_length_b                   15.7296(4)
_cell_length_c                   16.1633(4)
_cell_measurement_reflns_used    17806
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.3858
_cell_measurement_theta_min      2.6311
_cell_volume                     3428.6(2)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27411
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0313
_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)+(0.0323P)²+1.6540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                11168
_reflns_number_total             13383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010585_si_005_09.cif
_cod_data_source_block           '[Nd(L-OMe*)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3428.59(16)
_cod_database_code               4306146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_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 -0.044213(10) 0.191731(10) 0.233943(9) 0.01593(4) Uani 1 1 d . . .
O1 O -0.00544(13) 0.05903(12) 0.23282(11) 0.0236(4) Uani 1 1 d . . .
O2 O -0.14311(12) 0.11365(12) 0.31688(12) 0.0226(4) Uani 1 1 d . . .
O3 O 0.12104(12) 0.28968(12) 0.24603(11) 0.0225(4) Uani 1 1 d . . .
O4 O -0.05732(14) 0.61271(13) 0.30357(13) 0.0332(5) Uani 1 1 d . . .
O5 O 0.11649(15) 0.40478(15) -0.04995(14) 0.0376(5) Uani 1 1 d . . .
O6 O -0.50672(14) -0.08915(14) 0.10905(13) 0.0372(5) Uani 1 1 d . . .
N1 N 0.06038(15) 0.20289(15) 0.38537(13) 0.0190(4) Uani 1 1 d . . .
N2 N 0.01255(15) 0.35074(15) 0.37231(14) 0.0197(5) Uani 1 1 d . . .
N3 N 0.13279(15) 0.45521(15) 0.49618(14) 0.0233(5) Uani 1 1 d . . .
N4 N -0.20533(14) 0.21588(14) 0.23075(13) 0.0170(4) Uani 1 1 d . . .
N5 N -0.09478(15) 0.29707(14) 0.13305(13) 0.0183(4) Uani 1 1 d . . .
N6 N -0.21653(15) 0.30924(15) 0.04513(14) 0.0206(5) Uani 1 1 d . . .
N7 N 0.00650(15) 0.15655(14) 0.08891(13) 0.0179(4) Uani 1 1 d . . .
N8 N -0.17848(15) 0.06166(14) 0.08271(13) 0.0191(4) Uani 1 1 d . . .
N9 N -0.23557(16) 0.01063(15) -0.06594(14) 0.0239(5) Uani 1 1 d . . .
C1 C 0.02870(19) 0.04326(19) 0.30526(17) 0.0224(6) Uani 1 1 d . . .
C2 C 0.0349(2) -0.0418(2) 0.3087(2) 0.0314(7) Uani 1 1 d . . .
H2 H 0.0139 -0.0935 0.2550 0.038 Uiso 1 1 calc R . .
C3 C 0.0717(2) -0.0529(2) 0.3897(2) 0.0376(7) Uani 1 1 d . . .
H3 H 0.0744 -0.1124 0.3890 0.045 Uiso 1 1 calc R . .
C4 C 0.1038(2) 0.0184(2) 0.4698(2) 0.0378(7) Uani 1 1 d . . .
H4 H 0.1279 0.0084 0.5236 0.045 Uiso 1 1 calc R . .
C5 C 0.1004(2) 0.1066(2) 0.47082(18) 0.0288(6) Uani 1 1 d . . .
C6 C 0.06366(18) 0.11949(19) 0.38947(17) 0.0212(5) Uani 1 1 d . . .
C7 C 0.1290(2) 0.1853(2) 0.54832(18) 0.0339(7) Uani 1 1 d . . .
H7 H 0.1516 0.1797 0.6048 0.041 Uiso 1 1 calc R . .
C8 C 0.1248(2) 0.2690(2) 0.54385(18) 0.0304(7) Uani 1 1 d . . .
H8 H 0.1439 0.3214 0.5965 0.036 Uiso 1 1 calc R . .
C9 C 0.09159(18) 0.27680(19) 0.45932(16) 0.0227(6) Uani 1 1 d . . .
C10 C 0.08064(18) 0.36077(18) 0.44335(16) 0.0204(5) Uani 1 1 d . . .
C11 C 0.09528(18) 0.50881(18) 0.45693(16) 0.0215(6) Uani 1 1 d . . .
C12 C 0.11960(19) 0.60771(19) 0.48139(18) 0.0276(6) Uani 1 1 d . . .
H12 H 0.1705 0.6521 0.5335 0.033 Uiso 1 1 calc R . .
C13 C 0.0667(2) 0.63802(19) 0.42693(18) 0.0279(6) Uani 1 1 d . . .
H13 H 0.0820 0.7049 0.4412 0.034 Uiso 1 1 calc R . .
C14 C -0.01008(19) 0.57168(19) 0.35004(18) 0.0254(6) Uani 1 1 d . . .
C15 C -0.03423(18) 0.47400(18) 0.32622(17) 0.0217(6) Uani 1 1 d . . .
H15 H -0.0859 0.4296 0.2747 0.026 Uiso 1 1 calc R . .
C16 C 0.02025(18) 0.44276(18) 0.38077(16) 0.0203(5) Uani 1 1 d . . .
C17 C 0.22561(19) 0.5012(2) 0.56764(17) 0.0293(6) Uani 1 1 d . . .
H17A H 0.2346 0.4522 0.5929 0.035 Uiso 1 1 calc R . .
H17B H 0.2240 0.5515 0.6158 0.035 Uiso 1 1 calc R . .
C18 C 0.3105(2) 0.5468(2) 0.53388(19) 0.0325(7) Uani 1 1 d . . .
H18A H 0.2978 0.5907 0.5031 0.039 Uiso 1 1 calc R . .
H18B H 0.3692 0.5864 0.5855 0.039 Uiso 1 1 calc R . .
C19 C 0.3300(2) 0.4740(2) 0.4707(2) 0.0366(7) Uani 1 1 d . . .
H19A H 0.2703 0.4314 0.4209 0.044 Uiso 1 1 calc R . .
H19B H 0.3480 0.4333 0.5025 0.044 Uiso 1 1 calc R . .
C20 C 0.4110(2) 0.5235(3) 0.4336(2) 0.0461(8) Uani 1 1 d . . .
H20A H 0.3903 0.5578 0.3963 0.069 Uiso 1 1 calc R . .
H20B H 0.4260 0.4749 0.3978 0.069 Uiso 1 1 calc R . .
H20C H 0.4687 0.5696 0.4829 0.069 Uiso 1 1 calc R . .
C21 C -0.1390(2) 0.5488(2) 0.22870(19) 0.0333(7) Uani 1 1 d . . .
H21A H -0.1187 0.5134 0.1845 0.050 Uiso 1 1 calc R . .
H21B H -0.1677 0.5861 0.2023 0.050 Uiso 1 1 calc R . .
H21C H -0.1869 0.5030 0.2477 0.050 Uiso 1 1 calc R . .
C22 C -0.20962(18) 0.13651(17) 0.33922(16) 0.0201(5) Uani 1 1 d . . .
C23 C -0.25071(19) 0.11026(19) 0.40434(18) 0.0261(6) Uani 1 1 d . . .
H23 H -0.2273 0.0764 0.4376 0.031 Uiso 1 1 calc R . .
C24 C -0.3260(2) 0.1328(2) 0.42177(18) 0.0295(6) Uani 1 1 d . . .
H24 H -0.3521 0.1137 0.4667 0.035 Uiso 1 1 calc R . .
C25 C -0.36323(19) 0.1815(2) 0.37629(18) 0.0273(6) Uani 1 1 d . . .
H25 H -0.4145 0.1953 0.3893 0.033 Uiso 1 1 calc R . .
C26 C -0.32430(17) 0.21077(17) 0.30984(16) 0.0201(5) Uani 1 1 d . . .
C27 C -0.24689(17) 0.18985(17) 0.29291(15) 0.0183(5) Uani 1 1 d . . .
C28 C -0.35687(18) 0.26024(18) 0.25792(17) 0.0222(6) Uani 1 1 d . . .
H28 H -0.4078 0.2767 0.2674 0.027 Uiso 1 1 calc R . .
C29 C -0.31575(18) 0.28467(17) 0.19429(16) 0.0199(5) Uani 1 1 d . . .
H29 H -0.3380 0.3177 0.1592 0.024 Uiso 1 1 calc R . .
C30 C -0.23902(17) 0.26012(16) 0.18117(16) 0.0179(5) Uani 1 1 d . . .
C31 C -0.18528(18) 0.28703(16) 0.11881(16) 0.0173(5) Uani 1 1 d . . .
C32 C -0.13951(19) 0.33657(17) 0.01083(17) 0.0217(6) Uani 1 1 d . . .
C33 C -0.1304(2) 0.3650(2) -0.06428(19) 0.0308(7) Uani 1 1 d . . .
H33 H -0.1820 0.3696 -0.1019 0.037 Uiso 1 1 calc R . .
C34 C -0.0431(2) 0.3859(2) -0.08077(19) 0.0350(7) Uani 1 1 d . . .
H34 H -0.0342 0.4052 -0.1314 0.042 Uiso 1 1 calc R . .
C35 C 0.0337(2) 0.37967(19) -0.02498(19) 0.0291(6) Uani 1 1 d . . .
C36 C 0.02487(19) 0.35141(18) 0.04870(17) 0.0236(6) Uani 1 1 d . . .
H36 H 0.0770 0.3476 0.0865 0.028 Uiso 1 1 calc R . .
C37 C -0.06451(18) 0.32836(17) 0.06573(16) 0.0195(5) Uani 1 1 d . . .
C38 C -0.31413(18) 0.29353(19) -0.00154(17) 0.0248(6) Uani 1 1 d . . .
H38A H -0.3615 0.2486 0.0197 0.030 Uiso 1 1 calc R . .
H38B H -0.3280 0.2622 -0.0659 0.030 Uiso 1 1 calc R . .
C39 C -0.3281(2) 0.3855(2) 0.0115(2) 0.0364(7) Uani 1 1 d . B .
H39A H -0.2815 0.4304 -0.0103 0.044 Uiso 1 1 calc R . .
H39B H -0.3145 0.4171 0.0757 0.044 Uiso 1 1 calc R . .
C40 C -0.4301(3) 0.3659(3) -0.0375(3) 0.0600(11) Uani 1 1 d . . .
H40A H -0.4282 0.4288 -0.0404 0.072 Uiso 1 1 calc R A 1
H40B H -0.4446 0.3256 -0.0994 0.072 Uiso 1 1 calc R A 1
C41A C -0.5061(5) 0.3244(5) -0.0101(5) 0.054(2) Uani 0.563(7) 1 d P B 1
H41A H -0.4921 0.3583 0.0530 0.080 Uiso 0.563(7) 1 calc PR B 1
H41B H -0.5191 0.2566 -0.0183 0.080 Uiso 0.563(7) 1 calc PR B 1
H41C H -0.5628 0.3276 -0.0449 0.080 Uiso 0.563(7) 1 calc PR B 1
C41B C -0.4597(7) 0.4401(7) -0.0259(6) 0.063(3) Uani 0.437(7) 1 d P B 2
H41D H -0.5291 0.4135 -0.0562 0.094 Uiso 0.437(7) 1 calc PR B 2
H41E H -0.4239 0.4882 -0.0511 0.094 Uiso 0.437(7) 1 calc PR B 2
H41F H -0.4470 0.4708 0.0377 0.094 Uiso 0.437(7) 1 calc PR B 2
C42 C 0.1889(2) 0.3809(2) -0.0090(2) 0.0454(9) Uani 1 1 d . . .
H42A H 0.2150 0.4182 0.0545 0.068 Uiso 1 1 calc R . .
H42B H 0.2409 0.3962 -0.0368 0.068 Uiso 1 1 calc R . .
H42C H 0.1609 0.3118 -0.0163 0.068 Uiso 1 1 calc R . .
C43 C 0.16293(18) 0.26380(18) 0.18867(17) 0.0212(5) Uani 1 1 d . . .
C44 C 0.2624(2) 0.3015(2) 0.20320(19) 0.0306(6) Uani 1 1 d . . .
H44 H 0.3042 0.3489 0.2584 0.037 Uiso 1 1 calc R . .
C45 C 0.3024(2) 0.2708(2) 0.1378(2) 0.0341(7) Uani 1 1 d . . .
H45 H 0.3707 0.2969 0.1509 0.041 Uiso 1 1 calc R . .
C46 C 0.2466(2) 0.2049(2) 0.05640(19) 0.0296(6) Uani 1 1 d . . .
H46 H 0.2757 0.1857 0.0136 0.035 Uiso 1 1 calc R . .
C47 C 0.1447(2) 0.16550(18) 0.03626(17) 0.0222(6) Uani 1 1 d . . .
C48 C 0.10351(18) 0.19289(17) 0.10263(17) 0.0197(5) Uani 1 1 d . . .
C49 C 0.0790(2) 0.10176(18) -0.04710(18) 0.0252(6) Uani 1 1 d . . .
H49 H 0.1029 0.0816 -0.0941 0.030 Uiso 1 1 calc R . .
C50 C -0.0180(2) 0.06874(18) -0.06132(17) 0.0242(6) Uani 1 1 d . . .
H50 H -0.0615 0.0275 -0.1183 0.029 Uiso 1 1 calc R . .
C51 C -0.05353(19) 0.09630(17) 0.00939(16) 0.0199(5) Uani 1 1 d . . .
C52 C -0.15560(19) 0.05798(17) 0.00766(16) 0.0199(5) Uani 1 1 d . . .
C53 C -0.31466(19) -0.01794(18) -0.03472(17) 0.0240(6) Uani 1 1 d . . .
C54 C -0.4140(2) -0.0703(2) -0.07831(19) 0.0325(7) Uani 1 1 d . . .
H54 H -0.4389 -0.0911 -0.1413 0.039 Uiso 1 1 calc R . .
C55 C -0.4733(2) -0.0902(2) -0.0263(2) 0.0356(7) Uani 1 1 d . . .
H55 H -0.5411 -0.1247 -0.0539 0.043 Uiso 1 1 calc R . .
C56 C -0.43724(19) -0.06114(19) 0.06746(19) 0.0287(6) Uani 1 1 d . . .
C57 C -0.33951(19) -0.00879(18) 0.11093(17) 0.0235(6) Uani 1 1 d . . .
H57 H -0.3150 0.0113 0.1739 0.028 Uiso 1 1 calc R . .
C58 C -0.27800(18) 0.01351(17) 0.05802(16) 0.0206(5) Uani 1 1 d . . .
C59 C -0.2454(2) 0.0012(2) -0.16026(17) 0.0300(6) Uani 1 1 d . . .
H59A H -0.3111 -0.0480 -0.1967 0.036 Uiso 1 1 calc R . .
H59B H -0.1985 -0.0218 -0.1783 0.036 Uiso 1 1 calc R . .
C60 C -0.2283(2) 0.0950(2) -0.17873(19) 0.0369(7) Uani 1 1 d . . .
H60A H -0.1593 0.1407 -0.1509 0.044 Uiso 1 1 calc R . .
H60B H -0.2672 0.1239 -0.1516 0.044 Uiso 1 1 calc R . .
C61 C -0.2555(3) 0.0804(3) -0.2785(2) 0.0456(8) Uani 1 1 d . . .
H61A H -0.2207 0.0465 -0.3063 0.055 Uiso 1 1 calc R . .
H61B H -0.3257 0.0386 -0.3054 0.055 Uiso 1 1 calc R . .
C62 C -0.2318(4) 0.1741(3) -0.2988(3) 0.0795(15) Uani 1 1 d . . .
H62A H -0.2675 0.2071 -0.2730 0.119 Uiso 1 1 calc R . .
H62B H -0.2502 0.1606 -0.3634 0.119 Uiso 1 1 calc R . .
H62C H -0.1622 0.2153 -0.2733 0.119 Uiso 1 1 calc R . .
C63 C -0.4751(2) -0.0634(2) 0.2033(2) 0.0445(8) Uani 1 1 d . . .
H63A H -0.4333 -0.0941 0.2204 0.067 Uiso 1 1 calc R . .
H63B H -0.5313 -0.0852 0.2252 0.067 Uiso 1 1 calc R . .
H63C H -0.4389 0.0070 0.2292 0.067 Uiso 1 1 calc R . .
C64 C 0.2786(2) 0.2013(3) 0.3781(2) 0.0480(9) Uani 1 1 d . . .
H64A H 0.2357 0.2160 0.3368 0.072 Uiso 1 1 calc R . .
H64B H 0.2880 0.2376 0.4394 0.072 Uiso 1 1 calc R . .
H64C H 0.2495 0.1319 0.3698 0.072 Uiso 1 1 calc R . .
C65 C 0.3712(2) 0.2285(2) 0.3605(2) 0.0423(8) Uani 1 1 d . . .
N10 N 0.4428(2) 0.2493(3) 0.3461(2) 0.0681(10) Uani 1 1 d . . .
C66 C -0.1800(2) 0.4787(2) -0.2682(2) 0.0434(8) Uani 1 1 d . . .
H66A H -0.1212 0.4916 -0.2229 0.065 Uiso 1 1 calc R . .
H66B H -0.1796 0.5401 -0.2724 0.065 Uiso 1 1 calc R . .
H66C H -0.1822 0.4399 -0.3258 0.065 Uiso 1 1 calc R . .
C67 C -0.2637(3) 0.4267(3) -0.2438(2) 0.0412(8) Uani 1 1 d . . .
N11 N -0.3283(3) 0.3851(3) -0.2241(2) 0.0700(10) Uani 1 1 d . . .
C68 C -0.5336(7) 0.4244(7) -0.2579(5) 0.205(5) Uani 1 1 d . . .
H68A H -0.5705 0.3694 -0.2405 0.308 Uiso 1 1 calc R . .
H68B H -0.4657 0.4540 -0.2216 0.308 Uiso 1 1 calc R . .
H68C H -0.5379 0.4019 -0.3208 0.308 Uiso 1 1 calc R . .
C69 C -0.5715(3) 0.4927(3) -0.2447(3) 0.0608(11) Uani 1 1 d . . .
N12 N -0.6029(4) 0.5438(4) -0.2363(3) 0.1075(16) Uani 1 1 d . . .
C70A C -0.229(2) -0.120(2) 0.2276(17) 0.049(5) Uani 0.563(6) 1 d P C -1
H70A H -0.2660 -0.1144 0.1743 0.073 Uiso 0.563(6) 1 calc PR C -1
H70B H -0.1604 -0.0768 0.2413 0.073 Uiso 0.563(6) 1 calc PR C -1
H70C H -0.2523 -0.1005 0.2778 0.073 Uiso 0.563(6) 1 calc PR C -1
C71A C -0.2413(5) -0.2145(5) 0.2126(4) 0.0452(17) Uani 0.563(6) 1 d P C -1
N13A N -0.2530(6) -0.2918(5) 0.1958(5) 0.088(3) Uani 0.563(6) 1 d P C -1
C70B C -0.211(3) -0.115(3) 0.238(2) 0.062(8) Uani 0.437(6) 1 d P C -2
H70D H -0.1737 -0.0585 0.2923 0.094 Uiso 0.437(6) 1 calc PR C -2
H70E H -0.2317 -0.0933 0.1890 0.094 Uiso 0.437(6) 1 calc PR C -2
H70F H -0.1703 -0.1471 0.2238 0.094 Uiso 0.437(6) 1 calc PR C -2
C71B C -0.2917(7) -0.1786(8) 0.2533(8) 0.072(4) Uani 0.437(6) 1 d P C -2
N13B N -0.3508(8) -0.2235(10) 0.2777(10) 0.136(6) Uani 0.437(6) 1 d P C -2
C72A C -0.5137(16) -0.159(2) 0.4264(15) 0.154(12) Uani 0.550(10) 1 d P D -1
H72A H -0.5130 -0.1628 0.4861 0.232 Uiso 0.550(10) 1 calc PR D -1
H72B H -0.5718 -0.2122 0.3825 0.232 Uiso 0.550(10) 1 calc PR D -1
H72C H -0.5138 -0.0971 0.4235 0.232 Uiso 0.550(10) 1 calc PR D -1
C73A C -0.4260(9) -0.1647(9) 0.4066(7) 0.073(3) Uani 0.550(10) 1 d P D -1
N14A N -0.3621(7) -0.1661(7) 0.3884(7) 0.111(4) Uani 0.550(10) 1 d P D -1
C72B C -0.491(3) -0.2105(16) 0.4149(15) 0.143(10) Uani 0.450(10) 1 d P D -2
H72D H -0.4306 -0.2143 0.4111 0.215 Uiso 0.450(10) 1 calc PR D -2
H72E H -0.5318 -0.2236 0.3552 0.215 Uiso 0.450(10) 1 calc PR D -2
H72F H -0.5253 -0.2585 0.4410 0.215 Uiso 0.450(10) 1 calc PR D -2
C73B C -0.4713(13) -0.1212(13) 0.4666(12) 0.080(5) Uani 0.450(10) 1 d P D -2
N14B N -0.4567(10) -0.0471(9) 0.5068(10) 0.135(6) Uani 0.450(10) 1 d P D -2
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
O1 Nd1 O3 89.31(6) . . ?
O1 Nd1 O2 78.39(6) . . ?
O3 Nd1 O2 141.87(6) . . ?
O1 Nd1 N1 64.49(6) . . ?
O3 Nd1 N1 73.68(6) . . ?
O2 Nd1 N1 68.42(6) . . ?
O1 Nd1 N7 75.24(6) . . ?
O3 Nd1 N7 64.20(6) . . ?
O2 Nd1 N7 142.36(6) . . ?
N1 Nd1 N7 120.96(6) . . ?
O1 Nd1 N4 133.43(6) . . ?
O3 Nd1 N4 137.20(6) . . ?
O2 Nd1 N4 63.08(6) . . ?
N1 Nd1 N4 117.94(6) . . ?
N7 Nd1 N4 121.09(6) . . ?
O1 Nd1 N2 126.73(6) . . ?
O3 Nd1 N2 74.81(6) . . ?
O2 Nd1 N2 83.95(6) . . ?
N1 Nd1 N2 62.26(6) . . ?
N7 Nd1 N2 133.56(6) . . ?
N4 Nd1 N2 76.11(6) . . ?
O1 Nd1 N8 80.86(6) . . ?
O3 Nd1 N8 124.81(6) . . ?
O2 Nd1 N8 89.01(6) . . ?
N1 Nd1 N8 141.32(6) . . ?
N7 Nd1 N8 60.75(6) . . ?
N4 Nd1 N8 73.71(6) . . ?
N2 Nd1 N8 148.90(6) . . ?
O1 Nd1 N5 145.76(6) . . ?
O3 Nd1 N5 86.74(6) . . ?
O2 Nd1 N5 122.91(6) . . ?
N1 Nd1 N5 144.85(6) . . ?
N7 Nd1 N5 72.45(6) . . ?
N4 Nd1 N5 59.87(6) . . ?
N2 Nd1 N5 84.80(6) . . ?
N8 Nd1 N5 73.76(6) . . ?
C1 O1 Nd1 123.15(16) . . ?
C22 O2 Nd1 123.63(15) . . ?
C43 O3 Nd1 121.73(15) . . ?
C14 O4 C21 117.0(2) . . ?
C35 O5 C42 117.4(2) . . ?
C56 O6 C63 117.2(2) . . ?
C9 N1 C6 119.9(2) . . ?
C9 N1 Nd1 123.74(17) . . ?
C6 N1 Nd1 114.84(15) . . ?
C10 N2 C16 105.4(2) . . ?
C10 N2 Nd1 114.83(16) . . ?
C16 N2 Nd1 134.21(16) . . ?
C10 N3 C11 106.6(2) . . ?
C10 N3 C17 129.9(2) . . ?
C11 N3 C17 121.9(2) . . ?
C30 N4 C27 119.7(2) . . ?
C30 N4 Nd1 125.08(16) . . ?
C27 N4 Nd1 114.77(15) . . ?
C31 N5 C37 105.5(2) . . ?
C31 N5 Nd1 115.77(15) . . ?
C37 N5 Nd1 133.37(16) . . ?
C31 N6 C32 106.1(2) . . ?
C31 N6 C38 129.9(2) . . ?
C32 N6 C38 123.2(2) . . ?
C51 N7 C48 119.8(2) . . ?
C51 N7 Nd1 125.05(16) . . ?
C48 N7 Nd1 114.32(15) . . ?
C52 N8 C58 105.8(2) . . ?
C52 N8 Nd1 117.87(16) . . ?
C58 N8 Nd1 133.40(16) . . ?
C52 N9 C53 106.4(2) . . ?
C52 N9 C59 130.8(2) . . ?
C53 N9 C59 122.2(2) . . ?
O1 C1 C2 125.2(2) . . ?
O1 C1 C6 118.6(2) . . ?
C2 C1 C6 116.2(2) . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C7 124.7(3) . . ?
C4 C5 C6 119.5(3) . . ?
C7 C5 C6 115.8(3) . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 C1 115.9(2) . . ?
C5 C6 C1 121.5(2) . . ?
C8 C7 C5 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C5 C7 H7 119.3 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 121.4(3) . . ?
N1 C9 C10 112.9(2) . . ?
C8 C9 C10 125.5(2) . . ?
N2 C10 N3 112.0(2) . . ?
N2 C10 C9 121.2(2) . . ?
N3 C10 C9 126.8(2) . . ?
N3 C11 C16 106.2(2) . . ?
N3 C11 C12 131.8(2) . . ?
C16 C11 C12 122.0(2) . . ?
C13 C12 C11 117.1(2) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
O4 C14 C15 124.1(2) . . ?
O4 C14 C13 114.5(2) . . ?
C15 C14 C13 121.4(3) . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
N2 C16 C11 109.8(2) . . ?
N2 C16 C15 129.6(2) . . ?
C11 C16 C15 120.6(2) . . ?
N3 C17 C18 111.8(2) . . ?
N3 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 113.7(2) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 111.6(3) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 124.3(2) . . ?
O2 C22 C27 119.3(2) . . ?
C23 C22 C27 116.4(2) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C28 C26 C25 124.5(2) . . ?
C28 C26 C27 116.6(2) . . ?
C25 C26 C27 118.9(2) . . ?
N4 C27 C26 122.5(2) . . ?
N4 C27 C22 115.6(2) . . ?
C26 C27 C22 121.9(2) . . ?
C29 C28 C26 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C26 C28 H28 119.7 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N4 C30 C29 121.5(2) . . ?
N4 C30 C31 113.9(2) . . ?
C29 C30 C31 124.5(2) . . ?
N5 C31 N6 112.6(2) . . ?
N5 C31 C30 120.7(2) . . ?
N6 C31 C30 126.6(2) . . ?
N6 C32 C37 106.6(2) . . ?
N6 C32 C33 131.3(2) . . ?
C37 C32 C33 122.0(3) . . ?
C34 C33 C32 116.6(3) . . ?
C34 C33 H33 121.7 . . ?
C32 C33 H33 121.7 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
O5 C35 C36 123.8(3) . . ?
O5 C35 C34 114.5(2) . . ?
C36 C35 C34 121.6(3) . . ?
C35 C36 C37 117.1(2) . . ?
C35 C36 H36 121.5 . . ?
C37 C36 H36 121.5 . . ?
N5 C37 C32 109.2(2) . . ?
N5 C37 C36 130.1(2) . . ?
C32 C37 C36 120.7(2) . . ?
N6 C38 C39 113.7(2) . . ?
N6 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N6 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 112.0(3) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41A C40 C41B 82.0(5) . . ?
C41A C40 C39 122.5(4) . . ?
C41B C40 C39 120.3(5) . . ?
C41A C40 H40A 106.7 . . ?
C39 C40 H40A 106.7 . . ?
C41A C40 H40B 106.7 . . ?
C41B C40 H40B 117.0 . . ?
C39 C40 H40B 106.7 . . ?
H40A C40 H40B 106.6 . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 C44 124.6(2) . . ?
O3 C43 C48 119.1(2) . . ?
C44 C43 C48 116.3(2) . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C49 C47 C46 124.8(2) . . ?
C49 C47 C48 116.1(2) . . ?
C46 C47 C48 119.0(2) . . ?
N7 C48 C47 122.4(2) . . ?
N7 C48 C43 116.0(2) . . ?
C47 C48 C43 121.6(2) . . ?
C50 C49 C47 121.0(2) . . ?
C50 C49 H49 119.5 . . ?
C47 C49 H49 119.5 . . ?
C49 C50 C51 119.4(2) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
N7 C51 C50 121.1(2) . . ?
N7 C51 C52 112.9(2) . . ?
C50 C51 C52 125.9(2) . . ?
N8 C52 N9 112.3(2) . . ?
N8 C52 C51 120.2(2) . . ?
N9 C52 C51 127.3(2) . . ?
N9 C53 C58 106.2(2) . . ?
N9 C53 C54 132.2(2) . . ?
C58 C53 C54 121.6(3) . . ?
C55 C54 C53 117.0(3) . . ?
C55 C54 H54 121.5 . . ?
C53 C54 H54 121.5 . . ?
C54 C55 C56 122.2(3) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
O6 C56 C57 124.4(2) . . ?
O6 C56 C55 114.4(2) . . ?
C57 C56 C55 121.1(3) . . ?
C56 C57 C58 117.1(2) . . ?
C56 C57 H57 121.5 . . ?
C58 C57 H57 121.5 . . ?
N8 C58 C53 109.3(2) . . ?
N8 C58 C57 129.6(2) . . ?
C53 C58 C57 121.0(2) . . ?
N9 C59 C60 112.6(2) . . ?
N9 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
N9 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 C61 111.8(2) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 112.8(3) . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N10 C65 C64 179.3(4) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N11 C67 C66 178.8(4) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N12 C69 C68 178.1(7) . . ?
C71A C70A H70A 109.5 . . ?
C71A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C71A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
N13A C71A C70A 176.3(13) . . ?
C71B C70B H70D 109.5 . . ?
C71B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C71B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
N13B C71B C70B 170(2) . . ?
C73A C72A H72A 109.5 . . ?
C73A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C73A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
N14A C73A C72A 175.7(16) . . ?
C73B C72B H72D 109.5 . . ?
C73B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C73B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
N14B C73B C72B 178(2) . . ?
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 O1 2.3756(17) . ?
Nd1 O3 2.4083(17) . ?
Nd1 O2 2.4084(17) . ?
Nd1 N1 2.603(2) . ?
Nd1 N7 2.622(2) . ?
Nd1 N4 2.671(2) . ?
Nd1 N2 2.676(2) . ?
Nd1 N8 2.687(2) . ?
Nd1 N5 2.777(2) . ?
O1 C1 1.307(3) . ?
O2 C22 1.302(3) . ?
O3 C43 1.307(3) . ?
O4 C14 1.372(3) . ?
O4 C21 1.424(3) . ?
O5 C35 1.370(3) . ?
O5 C42 1.413(4) . ?
O6 C56 1.369(3) . ?
O6 C63 1.422(4) . ?
N1 C9 1.326(3) . ?
N1 C6 1.347(3) . ?
N2 C10 1.344(3) . ?
N2 C16 1.380(3) . ?
N3 C10 1.370(3) . ?
N3 C11 1.385(3) . ?
N3 C17 1.475(3) . ?
N4 C30 1.328(3) . ?
N4 C27 1.353(3) . ?
N5 C31 1.330(3) . ?
N5 C37 1.382(3) . ?
N6 C31 1.368(3) . ?
N6 C32 1.383(3) . ?
N6 C38 1.468(3) . ?
N7 C51 1.332(3) . ?
N7 C48 1.358(3) . ?
N8 C52 1.323(3) . ?
N8 C58 1.381(3) . ?
N9 C52 1.373(3) . ?
N9 C53 1.380(3) . ?
N9 C59 1.471(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.448(4) . ?
C2 C3 1.402(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 H4 0.9500 . ?
C5 C7 1.411(4) . ?
C5 C6 1.421(4) . ?
C7 C8 1.358(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.464(4) . ?
C11 C16 1.397(3) . ?
C11 C12 1.398(4) . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.521(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(4) . ?
C22 C27 1.442(4) . ?
C23 C24 1.404(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(4) . ?
C25 H25 0.9500 . ?
C26 C28 1.411(4) . ?
C26 C27 1.421(3) . ?
C28 C29 1.364(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.465(3) . ?
C32 C37 1.394(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.371(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C36 C37 1.403(4) . ?
C36 H36 0.9500 . ?
C38 C39 1.516(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.518(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41A 1.335(7) . ?
C40 C41B 1.394(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.391(4) . ?
C43 C48 1.447(3) . ?
C44 C45 1.409(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.362(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.416(4) . ?
C46 H46 0.9500 . ?
C47 C49 1.410(4) . ?
C47 C48 1.417(3) . ?
C49 C50 1.358(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.414(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.472(4) . ?
C53 C58 1.398(3) . ?
C53 C54 1.401(4) . ?
C54 C55 1.363(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.414(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(4) . ?
C57 C58 1.404(4) . ?
C57 H57 0.9500 . ?
C59 C60 1.508(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.529(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.509(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.449(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N10 1.128(4) . ?
C66 C67 1.442(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N11 1.128(4) . ?
C68 C69 1.403(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N12 1.082(5) . ?
C70A C71A 1.39(3) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A N13A 1.120(8) . ?
C70B C71B 1.39(4) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B N13B 1.134(14) . ?
C72A C73A 1.49(2) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A N14A 1.097(12) . ?
C72B C73B 1.35(3) . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B N14B 1.11(2) . ?
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
O3 Nd1 O1 C1 86.69(19) . . . . ?
O2 Nd1 O1 C1 -56.98(19) . . . . ?
N1 Nd1 O1 C1 14.48(18) . . . . ?
N7 Nd1 O1 C1 150.1(2) . . . . ?
N4 Nd1 O1 C1 -90.8(2) . . . . ?
N2 Nd1 O1 C1 16.3(2) . . . . ?
N8 Nd1 O1 C1 -147.8(2) . . . . ?
N5 Nd1 O1 C1 169.87(17) . . . . ?
O1 Nd1 O2 C22 -170.06(18) . . . . ?
O3 Nd1 O2 C22 116.29(18) . . . . ?
N1 Nd1 O2 C22 122.99(19) . . . . ?
N7 Nd1 O2 C22 -123.86(18) . . . . ?
N4 Nd1 O2 C22 -17.01(17) . . . . ?
N2 Nd1 O2 C22 60.47(18) . . . . ?
N8 Nd1 O2 C22 -89.19(18) . . . . ?
N5 Nd1 O2 C22 -19.3(2) . . . . ?
O1 Nd1 O3 C43 55.08(18) . . . . ?
O2 Nd1 O3 C43 125.14(17) . . . . ?
N1 Nd1 O3 C43 118.64(19) . . . . ?
N7 Nd1 O3 C43 -18.83(17) . . . . ?
N4 Nd1 O3 C43 -127.62(17) . . . . ?
N2 Nd1 O3 C43 -176.39(19) . . . . ?
N8 Nd1 O3 C43 -23.3(2) . . . . ?
N5 Nd1 O3 C43 -90.89(18) . . . . ?
O1 Nd1 N1 C9 179.7(2) . . . . ?
O3 Nd1 N1 C9 82.4(2) . . . . ?
O2 Nd1 N1 C9 -93.3(2) . . . . ?
N7 Nd1 N1 C9 127.64(19) . . . . ?
N4 Nd1 N1 C9 -52.8(2) . . . . ?
N2 Nd1 N1 C9 1.31(18) . . . . ?
N8 Nd1 N1 C9 -151.70(18) . . . . ?
N5 Nd1 N1 C9 23.7(2) . . . . ?
O1 Nd1 N1 C6 -14.32(16) . . . . ?
O3 Nd1 N1 C6 -111.55(17) . . . . ?
O2 Nd1 N1 C6 72.75(17) . . . . ?
N7 Nd1 N1 C6 -66.33(18) . . . . ?
N4 Nd1 N1 C6 113.21(16) . . . . ?
N2 Nd1 N1 C6 167.33(19) . . . . ?
N8 Nd1 N1 C6 14.3(2) . . . . ?
N5 Nd1 N1 C6 -170.31(15) . . . . ?
O1 Nd1 N2 C10 10.2(2) . . . . ?
O3 Nd1 N2 C10 -67.25(17) . . . . ?
O2 Nd1 N2 C10 80.79(17) . . . . ?
N1 Nd1 N2 C10 12.02(16) . . . . ?
N7 Nd1 N2 C10 -95.57(18) . . . . ?
N4 Nd1 N2 C10 144.51(18) . . . . ?
N8 Nd1 N2 C10 158.71(16) . . . . ?
N5 Nd1 N2 C10 -155.28(17) . . . . ?
O1 Nd1 N2 C16 159.1(2) . . . . ?
O3 Nd1 N2 C16 81.7(2) . . . . ?
O2 Nd1 N2 C16 -130.2(2) . . . . ?
N1 Nd1 N2 C16 161.0(2) . . . . ?
N7 Nd1 N2 C16 53.4(2) . . . . ?
N4 Nd1 N2 C16 -66.5(2) . . . . ?
N8 Nd1 N2 C16 -52.3(3) . . . . ?
N5 Nd1 N2 C16 -6.3(2) . . . . ?
O1 Nd1 N4 C30 -136.13(17) . . . . ?
O3 Nd1 N4 C30 47.6(2) . . . . ?
O2 Nd1 N4 C30 -173.80(19) . . . . ?
N1 Nd1 N4 C30 143.61(17) . . . . ?
N7 Nd1 N4 C30 -36.8(2) . . . . ?
N2 Nd1 N4 C30 95.98(18) . . . . ?
N8 Nd1 N4 C30 -76.43(18) . . . . ?
N5 Nd1 N4 C30 3.94(16) . . . . ?
O1 Nd1 N4 C27 51.80(18) . . . . ?
O3 Nd1 N4 C27 -124.47(15) . . . . ?
O2 Nd1 N4 C27 14.13(14) . . . . ?
N1 Nd1 N4 C27 -28.46(17) . . . . ?
N7 Nd1 N4 C27 151.08(14) . . . . ?
N2 Nd1 N4 C27 -76.09(16) . . . . ?
N8 Nd1 N4 C27 111.50(16) . . . . ?
N5 Nd1 N4 C27 -168.13(17) . . . . ?
O1 Nd1 N5 C31 109.16(17) . . . . ?
O3 Nd1 N5 C31 -166.87(17) . . . . ?
O2 Nd1 N5 C31 -12.50(18) . . . . ?
N1 Nd1 N5 C31 -111.60(17) . . . . ?
N7 Nd1 N5 C31 129.18(17) . . . . ?
N4 Nd1 N5 C31 -14.89(15) . . . . ?
N2 Nd1 N5 C31 -91.84(17) . . . . ?
N8 Nd1 N5 C31 65.39(16) . . . . ?
O1 Nd1 N5 C37 -40.7(3) . . . . ?
O3 Nd1 N5 C37 43.2(2) . . . . ?
O2 Nd1 N5 C37 -162.40(19) . . . . ?
N1 Nd1 N5 C37 98.5(2) . . . . ?
N7 Nd1 N5 C37 -20.7(2) . . . . ?
N4 Nd1 N5 C37 -164.8(2) . . . . ?
N2 Nd1 N5 C37 118.3(2) . . . . ?
N8 Nd1 N5 C37 -84.5(2) . . . . ?
O1 Nd1 N7 C51 89.94(18) . . . . ?
O3 Nd1 N7 C51 -173.5(2) . . . . ?
O2 Nd1 N7 C51 43.0(2) . . . . ?
N1 Nd1 N7 C51 137.30(17) . . . . ?
N4 Nd1 N7 C51 -42.2(2) . . . . ?
N2 Nd1 N7 C51 -142.98(17) . . . . ?
N8 Nd1 N7 C51 2.28(17) . . . . ?
N5 Nd1 N7 C51 -78.57(18) . . . . ?
O1 Nd1 N7 C48 -79.77(16) . . . . ?
O3 Nd1 N7 C48 16.75(15) . . . . ?
O2 Nd1 N7 C48 -126.75(16) . . . . ?
N1 Nd1 N7 C48 -32.41(18) . . . . ?
N4 Nd1 N7 C48 148.06(15) . . . . ?
N2 Nd1 N7 C48 47.31(19) . . . . ?
N8 Nd1 N7 C48 -167.43(18) . . . . ?
N5 Nd1 N7 C48 111.72(17) . . . . ?
O1 Nd1 N8 C52 -90.24(17) . . . . ?
O3 Nd1 N8 C52 -7.5(2) . . . . ?
O2 Nd1 N8 C52 -168.65(17) . . . . ?
N1 Nd1 N8 C52 -116.24(18) . . . . ?
N7 Nd1 N8 C52 -12.11(16) . . . . ?
N4 Nd1 N8 C52 129.18(18) . . . . ?
N2 Nd1 N8 C52 114.81(19) . . . . ?
N5 Nd1 N8 C52 66.54(17) . . . . ?
O1 Nd1 N8 C58 112.1(2) . . . . ?
O3 Nd1 N8 C58 -165.2(2) . . . . ?
O2 Nd1 N8 C58 33.7(2) . . . . ?
N1 Nd1 N8 C58 86.1(2) . . . . ?
N7 Nd1 N8 C58 -169.7(2) . . . . ?
N4 Nd1 N8 C58 -28.5(2) . . . . ?
N2 Nd1 N8 C58 -42.8(3) . . . . ?
N5 Nd1 N8 C58 -91.1(2) . . . . ?
Nd1 O1 C1 C2 166.9(2) . . . . ?
Nd1 O1 C1 C6 -13.4(3) . . . . ?
O1 C1 C2 C3 -179.3(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C7 178.6(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C9 N1 C6 C5 -0.5(4) . . . . ?
Nd1 N1 C6 C5 -167.1(2) . . . . ?
C9 N1 C6 C1 -179.5(2) . . . . ?
Nd1 N1 C6 C1 13.9(3) . . . . ?
C4 C5 C6 N1 -178.4(2) . . . . ?
C7 C5 C6 N1 3.1(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C7 C5 C6 C1 -177.9(2) . . . . ?
O1 C1 C6 N1 -1.9(3) . . . . ?
C2 C1 C6 N1 177.9(2) . . . . ?
O1 C1 C6 C5 179.1(2) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C4 C5 C7 C8 179.1(3) . . . . ?
C6 C5 C7 C8 -2.6(4) . . . . ?
C5 C7 C8 C9 -0.4(4) . . . . ?
C6 N1 C9 C8 -2.8(4) . . . . ?
Nd1 N1 C9 C8 162.59(19) . . . . ?
C6 N1 C9 C10 -178.5(2) . . . . ?
Nd1 N1 C9 C10 -13.2(3) . . . . ?
C7 C8 C9 N1 3.2(4) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C16 N2 C10 N3 -1.1(3) . . . . ?
Nd1 N2 C10 N3 156.42(16) . . . . ?
C16 N2 C10 C9 177.3(2) . . . . ?
Nd1 N2 C10 C9 -25.2(3) . . . . ?
C11 N3 C10 N2 0.5(3) . . . . ?
C17 N3 C10 N2 -164.9(2) . . . . ?
C11 N3 C10 C9 -177.8(2) . . . . ?
C17 N3 C10 C9 16.8(4) . . . . ?
N1 C9 C10 N2 26.0(3) . . . . ?
C8 C9 C10 N2 -149.6(3) . . . . ?
N1 C9 C10 N3 -155.9(2) . . . . ?
C8 C9 C10 N3 28.6(4) . . . . ?
C10 N3 C11 C16 0.3(3) . . . . ?
C17 N3 C11 C16 167.2(2) . . . . ?
C10 N3 C11 C12 179.7(3) . . . . ?
C17 N3 C11 C12 -13.4(4) . . . . ?
N3 C11 C12 C13 -179.7(3) . . . . ?
C16 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C21 O4 C14 C15 3.1(4) . . . . ?
C21 O4 C14 C13 -176.2(2) . . . . ?
C12 C13 C14 O4 178.6(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
O4 C14 C15 C16 -179.5(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C10 N2 C16 C11 1.2(3) . . . . ?
Nd1 N2 C16 C11 -149.76(18) . . . . ?
C10 N2 C16 C15 -178.7(3) . . . . ?
Nd1 N2 C16 C15 30.3(4) . . . . ?
N3 C11 C16 N2 -1.0(3) . . . . ?
C12 C11 C16 N2 179.5(2) . . . . ?
N3 C11 C16 C15 179.0(2) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
C14 C15 C16 N2 -179.3(2) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C10 N3 C17 C18 95.9(3) . . . . ?
C11 N3 C17 C18 -67.6(3) . . . . ?
N3 C17 C18 C19 -68.4(3) . . . . ?
C17 C18 C19 C20 175.9(2) . . . . ?
Nd1 O2 C22 C23 -163.50(19) . . . . ?
Nd1 O2 C22 C27 18.5(3) . . . . ?
O2 C22 C23 C24 -176.5(2) . . . . ?
C27 C22 C23 C24 1.6(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C28 179.3(2) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C30 N4 C27 C26 -2.1(3) . . . . ?
Nd1 N4 C27 C26 170.44(17) . . . . ?
C30 N4 C27 C22 176.0(2) . . . . ?
Nd1 N4 C27 C22 -11.5(2) . . . . ?
C28 C26 C27 N4 0.3(3) . . . . ?
C25 C26 C27 N4 -179.6(2) . . . . ?
C28 C26 C27 C22 -177.6(2) . . . . ?
C25 C26 C27 C22 2.4(3) . . . . ?
O2 C22 C27 N4 -2.7(3) . . . . ?
C23 C22 C27 N4 179.2(2) . . . . ?
O2 C22 C27 C26 175.4(2) . . . . ?
C23 C22 C27 C26 -2.8(3) . . . . ?
C25 C26 C28 C29 -179.2(2) . . . . ?
C27 C26 C28 C29 0.9(3) . . . . ?
C26 C28 C29 C30 -0.4(4) . . . . ?
C27 N4 C30 C29 2.7(3) . . . . ?
Nd1 N4 C30 C29 -169.05(16) . . . . ?
C27 N4 C30 C31 178.03(19) . . . . ?
Nd1 N4 C30 C31 6.3(3) . . . . ?
C28 C29 C30 N4 -1.5(3) . . . . ?
C28 C29 C30 C31 -176.3(2) . . . . ?
C37 N5 C31 N6 0.6(3) . . . . ?
Nd1 N5 C31 N6 -157.21(15) . . . . ?
C37 N5 C31 C30 -176.3(2) . . . . ?
Nd1 N5 C31 C30 26.0(3) . . . . ?
C32 N6 C31 N5 -0.8(3) . . . . ?
C38 N6 C31 N5 169.2(2) . . . . ?
C32 N6 C31 C30 175.8(2) . . . . ?
C38 N6 C31 C30 -14.2(4) . . . . ?
N4 C30 C31 N5 -22.1(3) . . . . ?
C29 C30 C31 N5 153.1(2) . . . . ?
N4 C30 C31 N6 161.5(2) . . . . ?
C29 C30 C31 N6 -23.3(4) . . . . ?
C31 N6 C32 C37 0.7(3) . . . . ?
C38 N6 C32 C37 -170.2(2) . . . . ?
C31 N6 C32 C33 178.7(3) . . . . ?
C38 N6 C32 C33 7.9(4) . . . . ?
N6 C32 C33 C34 -178.7(3) . . . . ?
C37 C32 C33 C34 -0.9(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C42 O5 C35 C36 13.8(4) . . . . ?
C42 O5 C35 C34 -166.9(3) . . . . ?
C33 C34 C35 O5 -178.8(3) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
O5 C35 C36 C37 179.7(2) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C31 N5 C37 C32 -0.1(3) . . . . ?
Nd1 N5 C37 C32 151.95(17) . . . . ?
C31 N5 C37 C36 179.3(2) . . . . ?
Nd1 N5 C37 C36 -28.7(4) . . . . ?
N6 C32 C37 N5 -0.4(3) . . . . ?
C33 C32 C37 N5 -178.7(2) . . . . ?
N6 C32 C37 C36 -179.8(2) . . . . ?
C33 C32 C37 C36 1.9(4) . . . . ?
C35 C36 C37 N5 179.1(2) . . . . ?
C35 C36 C37 C32 -1.6(4) . . . . ?
C31 N6 C38 C39 108.1(3) . . . . ?
C32 N6 C38 C39 -83.4(3) . . . . ?
N6 C38 C39 C40 -179.7(3) . . . . ?
C38 C39 C40 C41A 72.8(6) . . . . ?
C38 C39 C40 C41B 173.2(6) . . . . ?
Nd1 O3 C43 C44 -162.2(2) . . . . ?
Nd1 O3 C43 C48 19.4(3) . . . . ?
O3 C43 C44 C45 -179.3(3) . . . . ?
C48 C43 C44 C45 -0.9(4) . . . . ?
C43 C44 C45 C46 1.8(5) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 C49 175.7(3) . . . . ?
C45 C46 C47 C48 -2.4(4) . . . . ?
C51 N7 C48 C47 -3.2(4) . . . . ?
Nd1 N7 C48 C47 167.10(18) . . . . ?
C51 N7 C48 C43 175.1(2) . . . . ?
Nd1 N7 C48 C43 -14.6(3) . . . . ?
C49 C47 C48 N7 3.2(4) . . . . ?
C46 C47 C48 N7 -178.5(2) . . . . ?
C49 C47 C48 C43 -175.0(2) . . . . ?
C46 C47 C48 C43 3.2(4) . . . . ?
O3 C43 C48 N7 -1.4(3) . . . . ?
C44 C43 C48 N7 -179.9(2) . . . . ?
O3 C43 C48 C47 176.9(2) . . . . ?
C44 C43 C48 C47 -1.6(4) . . . . ?
C46 C47 C49 C50 -178.7(3) . . . . ?
C48 C47 C49 C50 -0.5(4) . . . . ?
C47 C49 C50 C51 -2.0(4) . . . . ?
C48 N7 C51 C50 0.4(3) . . . . ?
Nd1 N7 C51 C50 -168.75(17) . . . . ?
C48 N7 C51 C52 175.6(2) . . . . ?
Nd1 N7 C51 C52 6.5(3) . . . . ?
C49 C50 C51 N7 2.2(4) . . . . ?
C49 C50 C51 C52 -172.4(2) . . . . ?
C58 N8 C52 N9 0.8(3) . . . . ?
Nd1 N8 C52 N9 -162.47(15) . . . . ?
C58 N8 C52 C51 -175.2(2) . . . . ?
Nd1 N8 C52 C51 21.5(3) . . . . ?
C53 N9 C52 N8 -0.3(3) . . . . ?
C59 N9 C52 N8 170.6(2) . . . . ?
C53 N9 C52 C51 175.4(2) . . . . ?
C59 N9 C52 C51 -13.7(4) . . . . ?
N7 C51 C52 N8 -18.6(3) . . . . ?
C50 C51 C52 N8 156.3(2) . . . . ?
N7 C51 C52 N9 166.0(2) . . . . ?
C50 C51 C52 N9 -19.1(4) . . . . ?
C52 N9 C53 C58 -0.4(3) . . . . ?
C59 N9 C53 C58 -172.2(2) . . . . ?
C52 N9 C53 C54 -178.3(3) . . . . ?
C59 N9 C53 C54 9.9(4) . . . . ?
N9 C53 C54 C55 176.9(3) . . . . ?
C58 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 -1.0(4) . . . . ?
C63 O6 C56 C57 -1.0(4) . . . . ?
C63 O6 C56 C55 179.1(3) . . . . ?
C54 C55 C56 O6 -178.5(3) . . . . ?
C54 C55 C56 C57 1.6(5) . . . . ?
O6 C56 C57 C58 179.7(2) . . . . ?
C55 C56 C57 C58 -0.4(4) . . . . ?
C52 N8 C58 C53 -1.1(3) . . . . ?
Nd1 N8 C58 C53 158.46(17) . . . . ?
C52 N8 C58 C57 175.9(3) . . . . ?
Nd1 N8 C58 C57 -24.6(4) . . . . ?
N9 C53 C58 N8 0.9(3) . . . . ?
C54 C53 C58 N8 179.1(2) . . . . ?
N9 C53 C58 C57 -176.3(2) . . . . ?
C54 C53 C58 C57 1.8(4) . . . . ?
C56 C57 C58 N8 -177.9(2) . . . . ?
C56 C57 C58 C53 -1.2(4) . . . . ?
C52 N9 C59 C60 -69.3(4) . . . . ?
C53 N9 C59 C60 100.2(3) . . . . ?
N9 C59 C60 C61 -170.3(3) . . . . ?
C59 C60 C61 C62 -175.4(3) . . . . ?
