#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306147.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_4306147
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, 2(C2 H3 N)'
_chemical_formula_sum            'C67 H66 N11 Nd O6'
_chemical_formula_weight         1265.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.044(4)
_cell_length_b                   25.669(5)
_cell_length_c                   12.337(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.178
_cell_measurement_theta_min      3.667
_cell_volume                     6049(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II 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  0.1551
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            64835
_diffrn_reflns_theta_full        22.80
_diffrn_reflns_theta_max         22.80
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick, G. M., 2003'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0324P)²+78.2694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                5556
_reflns_number_total             8056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010585_si_005_10.cif
_cod_data_source_block           '[Nd(L-OMe)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        6048(2)
_cod_database_code               4306147
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 0.21126(3) 0.092464(19) 0.09393(4) 0.01845(18) Uani 1 1 d . . .
O1 O 0.1365(3) 0.0872(2) 0.2064(5) 0.0219(15) Uani 1 1 d . . .
O2 O 0.2951(3) 0.0946(3) 0.2861(5) 0.0257(15) Uani 1 1 d . . .
O3 O 0.1304(4) 0.1453(2) -0.0433(5) 0.0229(16) Uani 1 1 d . . .
O4 O 0.4614(4) 0.2451(3) -0.1718(6) 0.0336(18) Uani 1 1 d . . .
O5 O 0.0708(4) -0.0542(3) -0.4657(6) 0.040(2) Uani 1 1 d . . .
O6 O 0.3668(4) -0.1901(3) 0.2259(7) 0.045(2) Uani 1 1 d . . .
N1 N 0.1933(4) 0.1795(3) 0.1878(6) 0.0195(19) Uani 1 1 d . . .
N2 N 0.2903(4) 0.1750(3) 0.0752(6) 0.0210(19) Uani 1 1 d . . .
N3 N 0.2930(4) 0.2615(3) 0.0490(7) 0.023(2) Uani 1 1 d . . .
N4 N 0.3357(4) 0.0497(3) 0.1215(6) 0.0191(19) Uani 1 1 d . . .
N5 N 0.2449(4) 0.0534(3) -0.0998(6) 0.0194(19) Uani 1 1 d . . .
N6 N 0.2781(4) -0.0290(3) -0.1295(7) 0.026(2) Uani 1 1 d . . .
N7 N 0.1011(4) 0.0440(3) -0.0439(6) 0.0204(19) Uani 1 1 d . . .
N8 N 0.1991(4) -0.0149(3) 0.1050(7) 0.024(2) Uani 1 1 d . . .
N9 N 0.1647(4) -0.0887(3) 0.0055(6) 0.0209(18) Uani 1 1 d . . .
C1 C 0.1262(5) 0.1253(3) 0.2729(8) 0.020(2) Uani 1 1 d . . .
C2 C 0.0903(5) 0.1209(4) 0.3513(8) 0.028(3) Uani 1 1 d . . .
H2 H 0.0708 0.0882 0.3610 0.033 Uiso 1 1 calc R . .
C3 C 0.0814(5) 0.1636(4) 0.4181(8) 0.023(2) Uani 1 1 d . . .
H3 H 0.0574 0.1587 0.4730 0.027 Uiso 1 1 calc R . .
C4 C 0.1071(5) 0.2124(4) 0.4048(8) 0.025(2) Uani 1 1 d . . .
H4 H 0.1003 0.2409 0.4494 0.030 Uiso 1 1 calc R . .
C5 C 0.1439(5) 0.2195(4) 0.3237(8) 0.022(2) Uani 1 1 d . . .
C6 C 0.1546(5) 0.1764(3) 0.2598(8) 0.018(2) Uani 1 1 d . . .
C7 C 0.1734(5) 0.2681(4) 0.3063(8) 0.024(2) Uani 1 1 d . . .
H7 H 0.1670 0.2982 0.3470 0.029 Uiso 1 1 calc R . .
C8 C 0.2110(5) 0.2712(4) 0.2304(8) 0.023(2) Uani 1 1 d . . .
H8 H 0.2306 0.3035 0.2177 0.027 Uiso 1 1 calc R . .
C9 C 0.2202(5) 0.2257(3) 0.1711(8) 0.020(2) Uani 1 1 d U . .
C10 C 0.2670(5) 0.2215(4) 0.0968(8) 0.020(2) Uani 1 1 d . . .
C11 C 0.3375(5) 0.2399(4) -0.0055(8) 0.023(2) Uani 1 1 d . . .
C12 C 0.3775(5) 0.2637(4) -0.0669(8) 0.022(2) Uani 1 1 d . . .
H12 H 0.3760 0.3001 -0.0807 0.026 Uiso 1 1 calc R . .
C13 C 0.4192(6) 0.2306(4) -0.1062(9) 0.030(3) Uani 1 1 d . . .
C14 C 0.4199(6) 0.1756(4) -0.0862(8) 0.029(3) Uani 1 1 d . . .
H14 H 0.4496 0.1539 -0.1137 0.035 Uiso 1 1 calc R . .
C15 C 0.3784(5) 0.1534(4) -0.0280(8) 0.026(2) Uani 1 1 d . . .
H15 H 0.3781 0.1168 -0.0168 0.031 Uiso 1 1 calc R . .
C16 C 0.3372(5) 0.1858(3) 0.0137(8) 0.023(2) Uani 1 1 d . . .
C17 C 0.2765(5) 0.3182(3) 0.0418(8) 0.025(2) Uani 1 1 d . . .
H17A H 0.2291 0.3232 0.0492 0.030 Uiso 1 1 calc R . .
H17B H 0.2759 0.3312 -0.0339 0.030 Uiso 1 1 calc R . .
C18 C 0.3288(5) 0.3499(4) 0.1333(9) 0.026(2) Uani 1 1 d . . .
H18A H 0.3760 0.3464 0.1240 0.031 Uiso 1 1 calc R . .
H18B H 0.3309 0.3362 0.2093 0.031 Uiso 1 1 calc R . .
C19 C 0.3076(5) 0.4076(4) 0.1253(8) 0.027(2) Uani 1 1 d . . .
H19A H 0.3008 0.4202 0.0468 0.033 Uiso 1 1 calc R . .
H19B H 0.2626 0.4113 0.1421 0.033 Uiso 1 1 calc R . .
C20 C 0.3626(6) 0.4405(4) 0.2076(10) 0.045(3) Uani 1 1 d . . .
H20A H 0.3728 0.4260 0.2844 0.067 Uiso 1 1 calc R . .
H20B H 0.3453 0.4763 0.2069 0.067 Uiso 1 1 calc R . .
H20C H 0.4054 0.4406 0.1850 0.067 Uiso 1 1 calc R . .
C21 C 0.4587(7) 0.2995(4) -0.2023(10) 0.041(3) Uani 1 1 d . . .
H21A H 0.4099 0.3099 -0.2381 0.061 Uiso 1 1 calc R . .
H21B H 0.4855 0.3052 -0.2558 0.061 Uiso 1 1 calc R . .
H21C H 0.4788 0.3205 -0.1338 0.061 Uiso 1 1 calc R . .
C22 C 0.3611(6) 0.0815(3) 0.3103(8) 0.023(2) Uani 1 1 d . . .
C23 C 0.4103(5) 0.0858(4) 0.4181(8) 0.028(2) Uani 1 1 d . . .
H23 H 0.3965 0.1005 0.4786 0.033 Uiso 1 1 calc R . .
C24 C 0.4797(6) 0.0688(4) 0.4386(9) 0.032(3) Uani 1 1 d . . .
H24 H 0.5115 0.0733 0.5127 0.039 Uiso 1 1 calc R . .
C25 C 0.5040(6) 0.0461(4) 0.3568(8) 0.029(3) Uani 1 1 d . . .
H25 H 0.5516 0.0358 0.3730 0.034 Uiso 1 1 calc R . .
C26 C 0.4545(5) 0.0384(4) 0.2455(8) 0.025(2) Uani 1 1 d . . .
C27 C 0.3856(5) 0.0566(3) 0.2227(8) 0.018(2) Uani 1 1 d . . .
C28 C 0.4707(5) 0.0113(4) 0.1565(8) 0.021(2) Uani 1 1 d . . .
H28 H 0.5171 -0.0006 0.1666 0.026 Uiso 1 1 calc R . .
C29 C 0.4200(5) 0.0023(4) 0.0568(9) 0.025(2) Uani 1 1 d . . .
H29 H 0.4304 -0.0168 -0.0020 0.030 Uiso 1 1 calc R . .
C30 C 0.3511(5) 0.0217(3) 0.0405(7) 0.018(2) Uani 1 1 d . . .
C31 C 0.2917(5) 0.0158(4) -0.0630(8) 0.021(2) Uani 1 1 d . . .
C32 C 0.2169(5) -0.0187(4) -0.2158(8) 0.021(2) Uani 1 1 d . . .
C33 C 0.1768(6) -0.0502(4) -0.3041(8) 0.027(3) Uani 1 1 d . . .
H33 H 0.1907 -0.0847 -0.3144 0.032 Uiso 1 1 calc R . .
C34 C 0.1170(5) -0.0291(4) -0.3746(9) 0.028(3) Uani 1 1 d . . .
C35 C 0.0980(6) 0.0238(4) -0.3615(8) 0.030(3) Uani 1 1 d . . .
H35 H 0.0569 0.0378 -0.4139 0.036 Uiso 1 1 calc R . .
C36 C 0.1378(5) 0.0550(4) -0.2748(8) 0.025(2) Uani 1 1 d . . .
H36 H 0.1252 0.0902 -0.2676 0.030 Uiso 1 1 calc R . .
C37 C 0.1977(5) 0.0329(4) -0.1973(8) 0.022(2) Uani 1 1 d . . .
C38 C 0.3125(6) -0.0801(3) -0.1066(8) 0.025(3) Uani 1 1 d . . .
H38A H 0.2763 -0.1076 -0.1217 0.030 Uiso 1 1 calc R . .
H38B H 0.3401 -0.0821 -0.0252 0.030 Uiso 1 1 calc R . .
C39 C 0.3608(5) -0.0905(4) -0.1787(8) 0.030(2) Uani 1 1 d . . .
H39A H 0.3831 -0.0574 -0.1903 0.036 Uiso 1 1 calc R . .
H39B H 0.3328 -0.1037 -0.2542 0.036 Uiso 1 1 calc R . .
C40 C 0.4190(8) -0.1311(5) -0.1213(14) 0.072(5) Uani 1 1 d . . .
H40A H 0.4480 -0.1374 -0.1722 0.086 Uiso 1 1 calc R . .
H40B H 0.4497 -0.1161 -0.0496 0.086 Uiso 1 1 calc R . .
C41 C 0.3917(9) -0.1809(5) -0.0963(14) 0.079(5) Uani 1 1 d . . .
H41A H 0.3681 -0.1758 -0.0382 0.119 Uiso 1 1 calc R . .
H41B H 0.4304 -0.2055 -0.0682 0.119 Uiso 1 1 calc R . .
H41C H 0.3582 -0.1947 -0.1657 0.119 Uiso 1 1 calc R . .
C42 C 0.0840(6) -0.1087(4) -0.4797(10) 0.041(3) Uani 1 1 d . . .
H42A H 0.1300 -0.1127 -0.4916 0.062 Uiso 1 1 calc R . .
H42B H 0.0477 -0.1226 -0.5457 0.062 Uiso 1 1 calc R . .
H42C H 0.0835 -0.1279 -0.4113 0.062 Uiso 1 1 calc R . .
C43 C 0.0674(5) 0.1313(3) -0.0992(8) 0.018(2) Uani 1 1 d . . .
C44 C 0.0140(5) 0.1643(4) -0.1648(8) 0.021(2) Uani 1 1 d . . .
H44 H 0.0244 0.2002 -0.1697 0.025 Uiso 1 1 calc R . .
C45 C -0.0539(6) 0.1465(4) -0.2234(9) 0.029(3) Uani 1 1 d . . .
H45 H -0.0882 0.1707 -0.2641 0.035 Uiso 1 1 calc R . .
C46 C -0.0718(5) 0.0941(4) -0.2228(8) 0.022(2) Uani 1 1 d . . .
H46 H -0.1181 0.0828 -0.2610 0.027 Uiso 1 1 calc R . .
C47 C -0.0208(5) 0.0583(4) -0.1656(8) 0.023(2) Uani 1 1 d . . .
C48 C 0.0486(5) 0.0762(4) -0.1021(8) 0.022(2) Uani 1 1 d . . .
C49 C -0.0301(5) 0.0033(4) -0.1652(8) 0.023(2) Uani 1 1 d . . .
H49 H -0.0745 -0.0113 -0.2037 0.028 Uiso 1 1 calc R . .
C50 C 0.0237(5) -0.0288(4) -0.1104(8) 0.019(2) Uani 1 1 d . . .
H50 H 0.0170 -0.0655 -0.1137 0.023 Uiso 1 1 calc R . .
C51 C 0.0885(5) -0.0080(4) -0.0494(8) 0.021(2) Uani 1 1 d . . .
C52 C 0.1500(5) -0.0375(3) 0.0205(8) 0.020(2) Uani 1 1 d . . .
C53 C 0.2261(5) -0.1005(4) 0.0901(8) 0.024(2) Uani 1 1 d . . .
C54 C 0.2660(6) -0.1474(4) 0.1156(9) 0.034(3) Uani 1 1 d . . .
H54 H 0.2512 -0.1787 0.0742 0.040 Uiso 1 1 calc R . .
C55 C 0.3275(6) -0.1444(4) 0.2040(9) 0.036(3) Uani 1 1 d . . .
C56 C 0.3486(6) -0.0982(4) 0.2712(9) 0.036(3) Uani 1 1 d . . .
H56 H 0.3903 -0.0979 0.3338 0.043 Uiso 1 1 calc R . .
C57 C 0.3078(5) -0.0545(3) 0.2438(8) 0.021(2) Uani 1 1 d . . .
H57 H 0.3213 -0.0240 0.2886 0.026 Uiso 1 1 calc R . .
C58 C 0.2479(6) -0.0538(3) 0.1534(9) 0.025(3) Uani 1 1 d . . .
C59 C 0.1285(5) -0.1267(4) -0.0832(8) 0.023(2) Uani 1 1 d . . .
H59A H 0.1639 -0.1466 -0.1075 0.028 Uiso 1 1 calc R . .
H59B H 0.0988 -0.1076 -0.1502 0.028 Uiso 1 1 calc R . .
C60 C 0.0832(6) -0.1647(4) -0.0421(8) 0.027(3) Uani 1 1 d . . .
H60A H 0.0446 -0.1450 -0.0264 0.033 Uiso 1 1 calc R . .
H60B H 0.1118 -0.1803 0.0305 0.033 Uiso 1 1 calc R . .
C61 C 0.0517(6) -0.2085(4) -0.1259(8) 0.028(3) Uani 1 1 d . . .
H61A H 0.0899 -0.2283 -0.1424 0.034 Uiso 1 1 calc R . .
H61B H 0.0220 -0.1933 -0.1981 0.034 Uiso 1 1 calc R . .
C62 C 0.0075(6) -0.2458(4) -0.0780(9) 0.033(3) Uani 1 1 d . . .
H62A H 0.0366 -0.2604 -0.0058 0.050 Uiso 1 1 calc R . .
H62B H -0.0106 -0.2740 -0.1325 0.050 Uiso 1 1 calc R . .
H62C H -0.0318 -0.2266 -0.0653 0.050 Uiso 1 1 calc R . .
C63 C 0.4356(7) -0.1875(5) 0.3062(12) 0.055(4) Uani 1 1 d . . .
H63A H 0.4638 -0.1620 0.2802 0.082 Uiso 1 1 calc R . .
H63B H 0.4580 -0.2218 0.3125 0.082 Uiso 1 1 calc R . .
H63C H 0.4322 -0.1770 0.3806 0.082 Uiso 1 1 calc R . .
C64 C 0.2019(7) 0.0046(5) -0.5815(10) 0.058(4) Uani 1 1 d . . .
H64A H 0.2190 0.0224 -0.6381 0.087 Uiso 1 1 calc R . .
H64B H 0.1943 0.0301 -0.5273 0.087 Uiso 1 1 calc R . .
H64C H 0.1577 -0.0131 -0.6197 0.087 Uiso 1 1 calc R . .
C65 C 0.2533(8) -0.0335(5) -0.5212(10) 0.049(3) Uani 1 1 d . . .
N10 N 0.2942(7) -0.0642(5) -0.4778(9) 0.069(4) Uani 1 1 d . . .
C66 C 0.3043(19) -0.1992(12) -0.479(3) 0.237(16) Uani 1 1 d DU . .
H66A H 0.3429 -0.2214 -0.4351 0.355 Uiso 1 1 calc R . .
H66B H 0.3209 -0.1632 -0.4776 0.355 Uiso 1 1 calc R . .
H66C H 0.2874 -0.2116 -0.5574 0.355 Uiso 1 1 calc R . .
C67 C 0.2454(19) -0.2013(13) -0.426(3) 0.223(17) Uani 1 1 d DU . .
N11 N 0.2247(14) -0.1953(12) -0.345(3) 0.221(13) Uani 1 1 d DU . .
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 92.0(2) . . ?
O1 Nd1 O2 78.6(2) . . ?
O3 Nd1 O2 142.5(2) . . ?
O1 Nd1 N1 65.3(2) . . ?
O3 Nd1 N1 70.7(2) . . ?
O2 Nd1 N1 72.3(2) . . ?
O1 Nd1 N4 130.4(2) . . ?
O3 Nd1 N4 137.6(2) . . ?
O2 Nd1 N4 62.8(2) . . ?
N1 Nd1 N4 123.5(2) . . ?
O1 Nd1 N7 78.2(2) . . ?
O3 Nd1 N7 63.7(2) . . ?
O2 Nd1 N7 145.3(2) . . ?
N1 Nd1 N7 119.3(2) . . ?
N4 Nd1 N7 117.1(2) . . ?
O1 Nd1 N2 126.5(2) . . ?
O3 Nd1 N2 77.4(2) . . ?
O2 Nd1 N2 79.5(2) . . ?
N1 Nd1 N2 61.7(2) . . ?
N4 Nd1 N2 77.4(2) . . ?
N7 Nd1 N2 135.2(2) . . ?
O1 Nd1 N8 80.3(2) . . ?
O3 Nd1 N8 123.4(2) . . ?
O2 Nd1 N8 91.1(2) . . ?
N1 Nd1 N8 143.9(2) . . ?
N4 Nd1 N8 71.0(2) . . ?
N7 Nd1 N8 59.8(2) . . ?
N2 Nd1 N8 148.0(2) . . ?
O1 Nd1 N5 146.6(2) . . ?
O3 Nd1 N5 83.6(2) . . ?
O2 Nd1 N5 123.3(2) . . ?
N1 Nd1 N5 141.0(2) . . ?
N4 Nd1 N5 60.7(2) . . ?
N7 Nd1 N5 70.1(2) . . ?
N2 Nd1 N5 84.9(2) . . ?
N8 Nd1 N5 74.9(2) . . ?
C1 O1 Nd1 124.9(6) . . ?
C22 O2 Nd1 124.3(6) . . ?
C43 O3 Nd1 124.4(5) . . ?
C13 O4 C21 115.4(8) . . ?
C34 O5 C42 116.6(8) . . ?
C55 O6 C63 117.6(9) . . ?
C9 N1 C6 119.4(8) . . ?
C9 N1 Nd1 125.2(6) . . ?
C6 N1 Nd1 115.4(6) . . ?
C10 N2 C16 105.2(8) . . ?
C10 N2 Nd1 115.7(6) . . ?
C16 N2 Nd1 135.2(6) . . ?
C10 N3 C11 107.2(8) . . ?
C10 N3 C17 130.8(9) . . ?
C11 N3 C17 121.8(8) . . ?
C30 N4 C27 118.9(8) . . ?
C30 N4 Nd1 123.2(6) . . ?
C27 N4 Nd1 118.0(6) . . ?
C31 N5 C37 104.3(8) . . ?
C31 N5 Nd1 106.9(6) . . ?
C37 N5 Nd1 125.9(6) . . ?
C32 N6 C31 105.4(8) . . ?
C32 N6 C38 125.0(8) . . ?
C31 N6 C38 128.9(8) . . ?
C51 N7 C48 117.9(8) . . ?
C51 N7 Nd1 126.9(6) . . ?
C48 N7 Nd1 114.5(6) . . ?
C52 N8 C58 106.3(8) . . ?
C52 N8 Nd1 116.7(6) . . ?
C58 N8 Nd1 132.0(6) . . ?
C52 N9 C53 106.6(7) . . ?
C52 N9 C59 130.8(8) . . ?
C53 N9 C59 122.6(8) . . ?
O1 C1 C2 125.9(9) . . ?
O1 C1 C6 116.9(8) . . ?
C2 C1 C6 117.2(8) . . ?
C1 C2 C3 122.2(9) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C7 117.6(9) . . ?
C6 C5 C4 119.3(9) . . ?
C7 C5 C4 123.1(9) . . ?
N1 C6 C5 122.5(8) . . ?
N1 C6 C1 116.6(8) . . ?
C5 C6 C1 120.8(9) . . ?
C8 C7 C5 119.5(9) . . ?
C8 C7 H7 120.2 . . ?
C5 C7 H7 120.2 . . ?
C7 C8 C9 119.3(9) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 121.7(9) . . ?
N1 C9 C10 112.5(8) . . ?
C8 C9 C10 125.3(8) . . ?
N2 C10 N3 112.6(9) . . ?
N2 C10 C9 120.5(8) . . ?
N3 C10 C9 126.9(8) . . ?
N3 C11 C12 130.4(9) . . ?
N3 C11 C16 106.1(8) . . ?
C12 C11 C16 123.5(9) . . ?
C13 C12 C11 115.5(9) . . ?
C13 C12 H12 122.2 . . ?
C11 C12 H12 122.2 . . ?
C12 C13 O4 125.7(9) . . ?
C12 C13 C14 121.4(9) . . ?
O4 C13 C14 112.9(9) . . ?
C15 C14 C13 121.4(10) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.1(9) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 N2 131.1(9) . . ?
C15 C16 C11 120.0(9) . . ?
N2 C16 C11 108.9(8) . . ?
N3 C17 C18 112.8(8) . . ?
N3 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 110.7(8) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.4(9) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 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 124.7(9) . . ?
O2 C22 C27 119.1(8) . . ?
C23 C22 C27 116.0(9) . . ?
C22 C23 C24 121.3(9) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 123.4(10) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C26 117.5(10) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C28 116.8(9) . . ?
C27 C26 C25 119.8(9) . . ?
C28 C26 C25 123.4(10) . . ?
N4 C27 C26 123.4(9) . . ?
N4 C27 C22 114.6(8) . . ?
C26 C27 C22 121.9(9) . . ?
C29 C28 C26 120.0(10) . . ?
C29 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C28 C29 C30 119.9(9) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
N4 C30 C29 121.0(8) . . ?
N4 C30 C31 113.2(8) . . ?
C29 C30 C31 125.7(8) . . ?
N5 C31 N6 114.0(8) . . ?
N5 C31 C30 121.7(8) . . ?
N6 C31 C30 124.2(8) . . ?
N6 C32 C33 130.8(9) . . ?
N6 C32 C37 106.0(8) . . ?
C33 C32 C37 123.1(9) . . ?
C34 C33 C32 117.0(9) . . ?
C34 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C33 C34 O5 125.3(9) . . ?
C33 C34 C35 121.2(10) . . ?
O5 C34 C35 113.5(9) . . ?
C36 C35 C34 121.7(10) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 117.9(9) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
N5 C37 C36 130.8(9) . . ?
N5 C37 C32 110.2(8) . . ?
C36 C37 C32 119.0(9) . . ?
N6 C38 C39 112.9(8) . . ?
N6 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
N6 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 111.8(9) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 113.8(13) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 126.0(8) . . ?
O3 C43 C48 119.0(8) . . ?
C44 C43 C48 115.0(9) . . ?
C43 C44 C45 123.1(9) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C46 C45 C44 121.3(9) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 119.3(9) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C49 125.4(10) . . ?
C46 C47 C48 120.0(9) . . ?
C49 C47 C48 114.6(9) . . ?
N7 C48 C47 123.8(8) . . ?
N7 C48 C43 115.0(9) . . ?
C47 C48 C43 121.1(9) . . ?
C50 C49 C47 121.1(10) . . ?
C50 C49 H49 119.4 . . ?
C47 C49 H49 119.4 . . ?
C49 C50 C51 120.3(9) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
N7 C51 C50 122.2(9) . . ?
N7 C51 C52 111.4(8) . . ?
C50 C51 C52 126.4(9) . . ?
N8 C52 N9 112.6(8) . . ?
N8 C52 C51 121.5(8) . . ?
N9 C52 C51 125.9(8) . . ?
N9 C53 C58 106.6(8) . . ?
N9 C53 C54 131.4(9) . . ?
C58 C53 C54 122.0(9) . . ?
C55 C54 C53 115.8(9) . . ?
C55 C54 H54 122.1 . . ?
C53 C54 H54 122.1 . . ?
C54 C55 O6 115.0(10) . . ?
C54 C55 C56 122.7(10) . . ?
O6 C55 C56 122.3(9) . . ?
C57 C56 C55 119.0(10) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C58 C57 C56 121.5(9) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 N8 133.2(9) . . ?
C57 C58 C53 118.9(9) . . ?
N8 C58 C53 107.9(9) . . ?
N9 C59 C60 112.5(8) . . ?
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 114.3(8) . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
C61 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C60 C61 C62 111.4(8) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
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 177.1(14) . . ?
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 150(4) . . ?
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 2.334(6) . ?
Nd1 O3 2.380(6) . ?
Nd1 O2 2.457(6) . ?
Nd1 N1 2.591(7) . ?
Nd1 N4 2.650(8) . ?
Nd1 N7 2.652(8) . ?
Nd1 N2 2.697(8) . ?
Nd1 N8 2.775(7) . ?
Nd1 N5 2.855(7) . ?
O1 C1 1.331(11) . ?
O2 C22 1.308(12) . ?
O3 C43 1.294(11) . ?
O4 C13 1.387(12) . ?
O4 C21 1.445(12) . ?
O5 C34 1.380(12) . ?
O5 C42 1.445(13) . ?
O6 C55 1.394(13) . ?
O6 C63 1.435(14) . ?
N1 C9 1.345(11) . ?
N1 C6 1.347(12) . ?
N2 C10 1.336(12) . ?
N2 C16 1.405(12) . ?
N3 C10 1.365(12) . ?
N3 C11 1.385(12) . ?
N3 C17 1.488(11) . ?
N4 C30 1.342(12) . ?
N4 C27 1.354(12) . ?
N5 C31 1.327(12) . ?
N5 C37 1.389(12) . ?
N6 C32 1.385(12) . ?
N6 C31 1.390(12) . ?
N6 C38 1.469(11) . ?
N7 C51 1.357(12) . ?
N7 C48 1.359(12) . ?
N8 C52 1.330(12) . ?
N8 C58 1.399(12) . ?
N9 C52 1.374(11) . ?
N9 C53 1.383(12) . ?
N9 C59 1.481(12) . ?
C1 C2 1.374(13) . ?
C1 C6 1.458(13) . ?
C2 C3 1.415(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(13) . ?
C5 C7 1.424(13) . ?
C7 C8 1.370(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.501(14) . ?
C11 C12 1.399(13) . ?
C11 C16 1.409(13) . ?
C12 C13 1.379(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(14) . ?
C14 C15 1.376(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(13) . ?
C15 H15 0.9500 . ?
C17 C18 1.523(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.536(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.511(14) . ?
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 1.398(14) . ?
C22 C27 1.464(13) . ?
C23 C24 1.406(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.443(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(13) . ?
C26 C28 1.419(13) . ?
C28 C29 1.357(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.466(13) . ?
C32 C33 1.398(14) . ?
C32 C37 1.417(13) . ?
C33 C34 1.362(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.432(14) . ?
C35 C36 1.381(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(14) . ?
C36 H36 0.9500 . ?
C38 C39 1.523(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.564(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.459(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.410(13) . ?
C43 C48 1.462(13) . ?
C44 C45 1.411(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(13) . ?
C46 H46 0.9500 . ?
C47 C49 1.425(13) . ?
C47 C48 1.449(14) . ?
C49 C50 1.361(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.480(13) . ?
C53 C58 1.425(13) . ?
C53 C54 1.427(13) . ?
C54 C55 1.379(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.435(15) . ?
C56 C57 1.369(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(14) . ?
C57 H57 0.9500 . ?
C59 C60 1.520(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.529(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.539(14) . ?
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(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N10 1.148(15) . ?
C66 C67 1.512(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N11 1.203(18) . ?
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 -76.0(7) . . . . ?
O2 Nd1 O1 C1 67.4(7) . . . . ?
N1 Nd1 O1 C1 -8.2(6) . . . . ?
N4 Nd1 O1 C1 105.8(7) . . . . ?
N7 Nd1 O1 C1 -138.5(7) . . . . ?
N2 Nd1 O1 C1 -0.2(8) . . . . ?
N8 Nd1 O1 C1 160.5(7) . . . . ?
N5 Nd1 O1 C1 -157.2(6) . . . . ?
O1 Nd1 O2 C22 157.4(7) . . . . ?
O3 Nd1 O2 C22 -124.4(7) . . . . ?
N1 Nd1 O2 C22 -135.1(7) . . . . ?
N4 Nd1 O2 C22 9.5(6) . . . . ?
N7 Nd1 O2 C22 108.6(7) . . . . ?
N2 Nd1 O2 C22 -71.7(7) . . . . ?
N8 Nd1 O2 C22 77.5(7) . . . . ?
N5 Nd1 O2 C22 5.0(8) . . . . ?
O1 Nd1 O3 C43 -59.5(7) . . . . ?
O2 Nd1 O3 C43 -133.3(7) . . . . ?
N1 Nd1 O3 C43 -122.5(7) . . . . ?
N4 Nd1 O3 C43 118.5(7) . . . . ?
N7 Nd1 O3 C43 16.2(7) . . . . ?
N2 Nd1 O3 C43 173.4(7) . . . . ?
N8 Nd1 O3 C43 20.2(8) . . . . ?
N5 Nd1 O3 C43 87.2(7) . . . . ?
O1 Nd1 N1 C9 -176.3(8) . . . . ?
O3 Nd1 N1 C9 -74.7(7) . . . . ?
O2 Nd1 N1 C9 98.4(7) . . . . ?
N4 Nd1 N1 C9 60.3(8) . . . . ?
N7 Nd1 N1 C9 -117.4(7) . . . . ?
N2 Nd1 N1 C9 11.1(7) . . . . ?
N8 Nd1 N1 C9 164.6(6) . . . . ?
N5 Nd1 N1 C9 -23.1(9) . . . . ?
O1 Nd1 N1 C6 4.8(6) . . . . ?
O3 Nd1 N1 C6 106.4(7) . . . . ?
O2 Nd1 N1 C6 -80.5(6) . . . . ?
N4 Nd1 N1 C6 -118.7(6) . . . . ?
N7 Nd1 N1 C6 63.7(7) . . . . ?
N2 Nd1 N1 C6 -167.9(7) . . . . ?
N8 Nd1 N1 C6 -14.3(9) . . . . ?
N5 Nd1 N1 C6 158.0(6) . . . . ?
O1 Nd1 N2 C10 -25.7(7) . . . . ?
O3 Nd1 N2 C10 57.3(6) . . . . ?
O2 Nd1 N2 C10 -92.9(6) . . . . ?
N1 Nd1 N2 C10 -17.4(6) . . . . ?
N4 Nd1 N2 C10 -157.1(7) . . . . ?
N7 Nd1 N2 C10 86.9(7) . . . . ?
N8 Nd1 N2 C10 -167.8(6) . . . . ?
N5 Nd1 N2 C10 141.8(6) . . . . ?
O1 Nd1 N2 C16 -179.7(8) . . . . ?
O3 Nd1 N2 C16 -96.7(9) . . . . ?
O2 Nd1 N2 C16 113.1(9) . . . . ?
N1 Nd1 N2 C16 -171.4(9) . . . . ?
N4 Nd1 N2 C16 48.8(8) . . . . ?
N7 Nd1 N2 C16 -67.2(9) . . . . ?
N8 Nd1 N2 C16 38.1(11) . . . . ?
N5 Nd1 N2 C16 -12.2(8) . . . . ?
O1 Nd1 N4 C30 128.0(6) . . . . ?
O3 Nd1 N4 C30 -49.4(8) . . . . ?
O2 Nd1 N4 C30 171.2(7) . . . . ?
N1 Nd1 N4 C30 -147.3(6) . . . . ?
N7 Nd1 N4 C30 30.4(7) . . . . ?
N2 Nd1 N4 C30 -104.3(7) . . . . ?
N8 Nd1 N4 C30 69.7(7) . . . . ?
N5 Nd1 N4 C30 -13.1(6) . . . . ?
O1 Nd1 N4 C27 -51.9(7) . . . . ?
O3 Nd1 N4 C27 130.7(6) . . . . ?
O2 Nd1 N4 C27 -8.7(6) . . . . ?
N1 Nd1 N4 C27 32.8(7) . . . . ?
N7 Nd1 N4 C27 -149.5(6) . . . . ?
N2 Nd1 N4 C27 75.8(6) . . . . ?
N8 Nd1 N4 C27 -110.2(6) . . . . ?
N5 Nd1 N4 C27 167.0(7) . . . . ?
O1 Nd1 N5 C31 -92.9(7) . . . . ?
O3 Nd1 N5 C31 -176.6(6) . . . . ?
O2 Nd1 N5 C31 31.6(7) . . . . ?
N1 Nd1 N5 C31 135.2(6) . . . . ?
N4 Nd1 N5 C31 27.0(6) . . . . ?
N7 Nd1 N5 C31 -112.3(6) . . . . ?
N2 Nd1 N5 C31 105.5(6) . . . . ?
N8 Nd1 N5 C31 -49.5(6) . . . . ?
O1 Nd1 N5 C37 29.8(9) . . . . ?
O3 Nd1 N5 C37 -54.0(7) . . . . ?
O2 Nd1 N5 C37 154.3(6) . . . . ?
N1 Nd1 N5 C37 -102.1(7) . . . . ?
N4 Nd1 N5 C37 149.7(7) . . . . ?
N7 Nd1 N5 C37 10.3(7) . . . . ?
N2 Nd1 N5 C37 -131.9(7) . . . . ?
N8 Nd1 N5 C37 73.2(7) . . . . ?
O1 Nd1 N7 C51 -86.5(7) . . . . ?
O3 Nd1 N7 C51 175.3(8) . . . . ?
O2 Nd1 N7 C51 -37.6(9) . . . . ?
N1 Nd1 N7 C51 -139.2(7) . . . . ?
N4 Nd1 N7 C51 43.0(8) . . . . ?
N2 Nd1 N7 C51 142.8(7) . . . . ?
N8 Nd1 N7 C51 -0.9(7) . . . . ?
N5 Nd1 N7 C51 82.7(7) . . . . ?
O1 Nd1 N7 C48 83.6(6) . . . . ?
O3 Nd1 N7 C48 -14.7(6) . . . . ?
O2 Nd1 N7 C48 132.4(6) . . . . ?
N1 Nd1 N7 C48 30.9(7) . . . . ?
N4 Nd1 N7 C48 -146.9(6) . . . . ?
N2 Nd1 N7 C48 -47.2(8) . . . . ?
N8 Nd1 N7 C48 169.1(7) . . . . ?
N5 Nd1 N7 C48 -107.3(7) . . . . ?
O1 Nd1 N8 C52 94.0(7) . . . . ?
O3 Nd1 N8 C52 8.0(8) . . . . ?
O2 Nd1 N8 C52 172.2(7) . . . . ?
N1 Nd1 N8 C52 111.5(7) . . . . ?
N4 Nd1 N8 C52 -127.1(7) . . . . ?
N7 Nd1 N8 C52 12.1(6) . . . . ?
N2 Nd1 N8 C52 -116.0(7) . . . . ?
N5 Nd1 N8 C52 -63.4(7) . . . . ?
O1 Nd1 N8 C58 -115.1(8) . . . . ?
O3 Nd1 N8 C58 159.0(8) . . . . ?
O2 Nd1 N8 C58 -36.8(8) . . . . ?
N1 Nd1 N8 C58 -97.5(9) . . . . ?
N4 Nd1 N8 C58 23.8(8) . . . . ?
N7 Nd1 N8 C58 163.1(9) . . . . ?
N2 Nd1 N8 C58 34.9(10) . . . . ?
N5 Nd1 N8 C58 87.5(8) . . . . ?
Nd1 O1 C1 C2 -170.5(8) . . . . ?
Nd1 O1 C1 C6 10.6(11) . . . . ?
O1 C1 C2 C3 -179.6(9) . . . . ?
C6 C1 C2 C3 -0.7(15) . . . . ?
C1 C2 C3 C4 1.8(15) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C3 C4 C5 C6 -1.2(14) . . . . ?
C3 C4 C5 C7 -178.6(9) . . . . ?
C9 N1 C6 C5 -3.4(14) . . . . ?
Nd1 N1 C6 C5 175.6(7) . . . . ?
C9 N1 C6 C1 179.2(8) . . . . ?
Nd1 N1 C6 C1 -1.8(10) . . . . ?
C7 C5 C6 N1 2.6(14) . . . . ?
C4 C5 C6 N1 -175.0(9) . . . . ?
C7 C5 C6 C1 179.9(9) . . . . ?
C4 C5 C6 C1 2.3(14) . . . . ?
O1 C1 C6 N1 -5.0(13) . . . . ?
C2 C1 C6 N1 176.1(9) . . . . ?
O1 C1 C6 C5 177.6(8) . . . . ?
C2 C1 C6 C5 -1.4(14) . . . . ?
C6 C5 C7 C8 -0.6(14) . . . . ?
C4 C5 C7 C8 176.9(9) . . . . ?
C5 C7 C8 C9 -0.5(14) . . . . ?
C6 N1 C9 C8 2.2(14) . . . . ?
Nd1 N1 C9 C8 -176.7(6) . . . . ?
C6 N1 C9 C10 175.0(8) . . . . ?
Nd1 N1 C9 C10 -3.9(11) . . . . ?
C7 C8 C9 N1 -0.3(14) . . . . ?
C7 C8 C9 C10 -172.1(9) . . . . ?
C16 N2 C10 N3 2.9(10) . . . . ?
Nd1 N2 C10 N3 -158.4(6) . . . . ?
C16 N2 C10 C9 -174.4(8) . . . . ?
Nd1 N2 C10 C9 24.3(10) . . . . ?
C11 N3 C10 N2 -1.4(11) . . . . ?
C17 N3 C10 N2 173.5(9) . . . . ?
C11 N3 C10 C9 175.7(9) . . . . ?
C17 N3 C10 C9 -9.4(16) . . . . ?
N1 C9 C10 N2 -14.5(12) . . . . ?
C8 C9 C10 N2 157.9(9) . . . . ?
N1 C9 C10 N3 168.6(9) . . . . ?
C8 C9 C10 N3 -18.9(15) . . . . ?
C10 N3 C11 C12 -179.8(10) . . . . ?
C17 N3 C11 C12 4.7(16) . . . . ?
C10 N3 C11 C16 -0.8(11) . . . . ?
C17 N3 C11 C16 -176.2(8) . . . . ?
N3 C11 C12 C13 177.1(10) . . . . ?
C16 C11 C12 C13 -1.8(15) . . . . ?
C11 C12 C13 O4 177.8(9) . . . . ?
C11 C12 C13 C14 1.1(15) . . . . ?
C21 O4 C13 C12 -1.6(15) . . . . ?
C21 O4 C13 C14 175.4(9) . . . . ?
C12 C13 C14 C15 0.6(16) . . . . ?
O4 C13 C14 C15 -176.5(9) . . . . ?
C13 C14 C15 C16 -1.7(16) . . . . ?
C14 C15 C16 N2 179.9(10) . . . . ?
C14 C15 C16 C11 1.1(15) . . . . ?
C10 N2 C16 C15 177.7(11) . . . . ?
Nd1 N2 C16 C15 -26.4(16) . . . . ?
C10 N2 C16 C11 -3.3(11) . . . . ?
Nd1 N2 C16 C11 152.5(7) . . . . ?
N3 C11 C16 C15 -178.4(9) . . . . ?
C12 C11 C16 C15 0.8(16) . . . . ?
N3 C11 C16 N2 2.5(11) . . . . ?
C12 C11 C16 N2 -178.3(9) . . . . ?
C10 N3 C17 C18 98.0(12) . . . . ?
C11 N3 C17 C18 -87.7(11) . . . . ?
N3 C17 C18 C19 -177.6(8) . . . . ?
C17 C18 C19 C20 -174.3(9) . . . . ?
Nd1 O2 C22 C23 175.6(7) . . . . ?
Nd1 O2 C22 C27 -9.7(11) . . . . ?
O2 C22 C23 C24 177.2(9) . . . . ?
C27 C22 C23 C24 2.3(14) . . . . ?
C22 C23 C24 C25 -1.4(16) . . . . ?
C23 C24 C25 C26 -1.5(15) . . . . ?
C24 C25 C26 C27 3.4(14) . . . . ?
C24 C25 C26 C28 -174.1(9) . . . . ?
C30 N4 C27 C26 3.8(13) . . . . ?
Nd1 N4 C27 C26 -176.3(7) . . . . ?
C30 N4 C27 C22 -172.2(8) . . . . ?
Nd1 N4 C27 C22 7.7(10) . . . . ?
C28 C26 C27 N4 -0.5(13) . . . . ?
C25 C26 C27 N4 -178.1(9) . . . . ?
C28 C26 C27 C22 175.2(8) . . . . ?
C25 C26 C27 C22 -2.4(14) . . . . ?
O2 C22 C27 N4 0.5(12) . . . . ?
C23 C22 C27 N4 175.6(8) . . . . ?
O2 C22 C27 C26 -175.6(8) . . . . ?
C23 C22 C27 C26 -0.4(13) . . . . ?
C27 C26 C28 C29 -2.4(13) . . . . ?
C25 C26 C28 C29 175.1(9) . . . . ?
C26 C28 C29 C30 2.0(14) . . . . ?
C27 N4 C30 C29 -4.2(13) . . . . ?
Nd1 N4 C30 C29 175.9(6) . . . . ?
C27 N4 C30 C31 178.0(8) . . . . ?
Nd1 N4 C30 C31 -1.9(10) . . . . ?
C28 C29 C30 N4 1.3(14) . . . . ?
C28 C29 C30 C31 178.9(9) . . . . ?
C37 N5 C31 N6 -0.8(11) . . . . ?
Nd1 N5 C31 N6 134.4(7) . . . . ?
C37 N5 C31 C30 -179.4(8) . . . . ?
Nd1 N5 C31 C30 -44.2(10) . . . . ?
C32 N6 C31 N5 -0.2(11) . . . . ?
C38 N6 C31 N5 -171.0(9) . . . . ?
C32 N6 C31 C30 178.4(9) . . . . ?
C38 N6 C31 C30 7.6(16) . . . . ?
N4 C30 C31 N5 34.9(13) . . . . ?
C29 C30 C31 N5 -142.9(10) . . . . ?
N4 C30 C31 N6 -143.7(9) . . . . ?
C29 C30 C31 N6 38.6(14) . . . . ?
C31 N6 C32 C33 -176.6(10) . . . . ?
C38 N6 C32 C33 -5.4(17) . . . . ?
C31 N6 C32 C37 1.1(10) . . . . ?
C38 N6 C32 C37 172.3(9) . . . . ?
N6 C32 C33 C34 177.8(10) . . . . ?
C37 C32 C33 C34 0.4(15) . . . . ?
C32 C33 C34 O5 -179.8(9) . . . . ?
C32 C33 C34 C35 2.7(15) . . . . ?
C42 O5 C34 C33 6.4(15) . . . . ?
C42 O5 C34 C35 -176.0(9) . . . . ?
C33 C34 C35 C36 -2.5(16) . . . . ?
O5 C34 C35 C36 179.8(9) . . . . ?
C34 C35 C36 C37 -1.1(15) . . . . ?
C31 N5 C37 C36 -178.3(10) . . . . ?
Nd1 N5 C37 C36 58.0(13) . . . . ?
C31 N5 C37 C32 1.5(10) . . . . ?
Nd1 N5 C37 C32 -122.3(7) . . . . ?
C35 C36 C37 N5 -176.1(10) . . . . ?
C35 C36 C37 C32 4.1(14) . . . . ?
N6 C32 C37 N5 -1.7(11) . . . . ?
C33 C32 C37 N5 176.3(9) . . . . ?
N6 C32 C37 C36 178.1(9) . . . . ?
C33 C32 C37 C36 -3.9(15) . . . . ?
C32 N6 C38 C39 84.8(12) . . . . ?
C31 N6 C38 C39 -106.1(11) . . . . ?
N6 C38 C39 C40 155.8(10) . . . . ?
C38 C39 C40 C41 56.8(16) . . . . ?
Nd1 O3 C43 C44 167.6(7) . . . . ?
Nd1 O3 C43 C48 -16.2(12) . . . . ?
O3 C43 C44 C45 -179.7(9) . . . . ?
C48 C43 C44 C45 3.9(14) . . . . ?
C43 C44 C45 C46 -2.2(15) . . . . ?
C44 C45 C46 C47 -1.7(15) . . . . ?
C45 C46 C47 C49 -174.9(9) . . . . ?
C45 C46 C47 C48 3.6(14) . . . . ?
C51 N7 C48 C47 2.7(14) . . . . ?
Nd1 N7 C48 C47 -168.3(7) . . . . ?
C51 N7 C48 C43 -175.8(8) . . . . ?
Nd1 N7 C48 C43 13.2(10) . . . . ?
C46 C47 C48 N7 179.9(9) . . . . ?
C49 C47 C48 N7 -1.5(14) . . . . ?
C46 C47 C48 C43 -1.7(14) . . . . ?
C49 C47 C48 C43 176.9(8) . . . . ?
O3 C43 C48 N7 0.0(13) . . . . ?
C44 C43 C48 N7 176.6(8) . . . . ?
O3 C43 C48 C47 -178.6(9) . . . . ?
C44 C43 C48 C47 -1.9(14) . . . . ?
C46 C47 C49 C50 177.3(9) . . . . ?
C48 C47 C49 C50 -1.2(14) . . . . ?
C47 C49 C50 C51 2.6(15) . . . . ?
C48 N7 C51 C50 -1.2(14) . . . . ?
Nd1 N7 C51 C50 168.5(7) . . . . ?
C48 N7 C51 C52 -178.6(8) . . . . ?
Nd1 N7 C51 C52 -8.8(11) . . . . ?
C49 C50 C51 N7 -1.4(15) . . . . ?
C49 C50 C51 C52 175.6(9) . . . . ?
C58 N8 C52 N9 -3.0(11) . . . . ?
Nd1 N8 C52 N9 154.9(6) . . . . ?
C58 N8 C52 C51 178.9(9) . . . . ?
Nd1 N8 C52 C51 -23.2(11) . . . . ?
C53 N9 C52 N8 2.9(11) . . . . ?
C59 N9 C52 N8 -174.0(9) . . . . ?
C53 N9 C52 C51 -179.0(9) . . . . ?
C59 N9 C52 C51 4.1(16) . . . . ?
N7 C51 C52 N8 21.4(13) . . . . ?
C50 C51 C52 N8 -155.8(10) . . . . ?
N7 C51 C52 N9 -156.5(9) . . . . ?
C50 C51 C52 N9 26.3(16) . . . . ?
C52 N9 C53 C58 -1.6(10) . . . . ?
C59 N9 C53 C58 175.6(8) . . . . ?
C52 N9 C53 C54 -179.4(10) . . . . ?
C59 N9 C53 C54 -2.2(16) . . . . ?
N9 C53 C54 C55 176.5(10) . . . . ?
C58 C53 C54 C55 -0.9(15) . . . . ?
C53 C54 C55 O6 -178.5(9) . . . . ?
C53 C54 C55 C56 3.6(16) . . . . ?
C63 O6 C55 C54 171.7(10) . . . . ?
C63 O6 C55 C56 -10.4(16) . . . . ?
C54 C55 C56 C57 -3.0(17) . . . . ?
O6 C55 C56 C57 179.3(10) . . . . ?
C55 C56 C57 C58 -0.6(16) . . . . ?
C56 C57 C58 N8 -177.3(11) . . . . ?
C56 C57 C58 C53 3.1(15) . . . . ?
C52 N8 C58 C57 -177.8(11) . . . . ?
Nd1 N8 C58 C57 29.1(17) . . . . ?
C52 N8 C58 C53 1.8(11) . . . . ?
Nd1 N8 C58 C53 -151.3(6) . . . . ?
N9 C53 C58 C57 179.6(9) . . . . ?
C54 C53 C58 C57 -2.4(15) . . . . ?
N9 C53 C58 N8 -0.1(11) . . . . ?
C54 C53 C58 N8 177.9(9) . . . . ?
C52 N9 C59 C60 -101.9(11) . . . . ?
C53 N9 C59 C60 81.6(11) . . . . ?
N9 C59 C60 C61 -173.1(8) . . . . ?
C59 C60 C61 C62 179.2(9) . . . . ?
