#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:30:08 +0100 (vie 25 de mar de 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008933.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_7008933
loop_
_publ_author_name
'Drew, Michael G. B.'
'Iveson, Peter B.'
'Hudson, Michael J.'
'Liljenzin, Jan Olov'
'Spjuth, Lena'
'Cordier, Pierre-Yves'
'Enarsson, Åsa'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Separation of americium(III) from europium(III) with tridentate
 heterocyclic nitrogen ligands and crystallographic studies of
 complexes formed by 2,2'∶6',2″-terpyridine with the
 lanthanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              821
_journal_paper_doi               10.1039/a907077j
_journal_year                    2000
_chemical_formula_sum            'C49 H39 N17 Nd2 O18'
_chemical_formula_weight         1442.45
_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                106.576(10)
_cell_angle_beta                 95.158(10)
_cell_angle_gamma                95.872(10)
_cell_formula_units_Z            2
_cell_length_a                   11.189(14)
_cell_length_b                   16.059(17)
_cell_length_c                   16.320(17)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298(2)
_cell_volume                     2774(5)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8908
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.656
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1184P)²+6.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                7076
_reflns_number_total             8908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           2-Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+6.2023P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+6.2023P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008933
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.07222(3) 0.35642(2) 0.22511(2) 0.03384(15) Uani 1 d . . .
O11 O 0.1330(5) 0.5147(3) 0.3188(3) 0.0495(12) Uani 1 d . . .
N13 N 0.0693(6) 0.5508(4) 0.2742(4) 0.0479(16) Uani 1 d . . .
O12 O 0.0063(5) 0.5006(3) 0.2062(3) 0.0507(12) Uani 1 d . . .
O14 O 0.0708(8) 0.6308(4) 0.2941(4) 0.075(2) Uani 1 d . . .
O21 O 0.0820(6) 0.2011(3) 0.2419(4) 0.0562(14) Uani 1 d . . .
O22 O 0.1395(6) 0.2225(3) 0.1257(4) 0.0584(15) Uani 1 d . . .
N23 N 0.1289(8) 0.1719(4) 0.1736(5) 0.062(2) Uani 1 d . . .
O24 O 0.1657(11) 0.1011(4) 0.1545(5) 0.107(3) Uani 1 d . . .
N11 N 0.2173(6) 0.4345(4) 0.1432(4) 0.0501(15) Uani 1 d . . .
C12 C 0.3184(8) 0.4863(5) 0.1864(6) 0.059(2) Uani 1 d . . .
H12 H 0.3397 0.4878 0.2433 0.071 Uiso 1 calc R . .
C13 C 0.3929(10) 0.5376(7) 0.1516(9) 0.086(3) Uani 1 d . . .
H13 H 0.4631 0.5720 0.1832 0.103 Uiso 1 calc R . .
C14 C 0.3590(12) 0.5354(10) 0.0698(10) 0.115(5) Uani 1 d . . .
H14 H 0.4063 0.5696 0.0442 0.138 Uiso 1 calc R . .
C15 C 0.2558(11) 0.4835(9) 0.0232(8) 0.100(4) Uani 1 d . . .
H15 H 0.2348 0.4812 -0.0339 0.120 Uiso 1 calc R . .
C16 C 0.1826(8) 0.4342(5) 0.0620(5) 0.0536(19) Uani 1 d . . .
N21 N 0.0017(6) 0.3380(4) 0.0607(4) 0.0413(13) Uani 1 d . . .
C26 C 0.0686(8) 0.3811(5) 0.0157(5) 0.0499(18) Uani 1 d . . .
C24 C -0.0803(12) 0.3290(7) -0.1068(6) 0.081(3) Uani 1 d . . .
H24 H -0.1077 0.3255 -0.1634 0.097 Uiso 1 calc R . .
C25 C 0.0272(10) 0.3771(6) -0.0678(6) 0.070(3) Uani 1 d . . .
H25 H 0.0732 0.4075 -0.0974 0.083 Uiso 1 calc R . .
C22 C -0.1056(8) 0.2882(5) 0.0221(5) 0.0500(18) Uani 1 d . . .
C23 C -0.1501(9) 0.2843(5) -0.0610(5) 0.062(2) Uani 1 d . . .
H23 H -0.2251 0.2526 -0.0862 0.074 Uiso 1 calc R . .
N31 N -0.1267(6) 0.2534(4) 0.1545(4) 0.0484(15) Uani 1 d . . .
C32 C -0.1812(8) 0.2072(5) 0.2002(6) 0.0551(19) Uani 1 d . . .
H32 H -0.1517 0.2187 0.2580 0.066 Uiso 1 calc R . .
C33 C -0.2798(8) 0.1428(5) 0.1655(6) 0.057(2) Uani 1 d . . .
H33 H -0.3179 0.1136 0.1997 0.068 Uiso 1 calc R . .
C34 C -0.3193(9) 0.1237(6) 0.0802(6) 0.067(2) Uani 1 d . . .
H34 H -0.3832 0.0794 0.0546 0.081 Uiso 1 calc R . .
C35 C -0.2635(9) 0.1708(6) 0.0316(6) 0.062(2) Uani 1 d . . .
H35 H -0.2892 0.1580 -0.0269 0.075 Uiso 1 calc R . .
C36 C -0.1705(7) 0.2362(4) 0.0706(5) 0.0434(16) Uani 1 d . . .
N41 N -0.1052(6) 0.4025(4) 0.3164(4) 0.0443(13) Uani 1 d . . .
C42 C -0.2023(7) 0.4275(5) 0.2797(5) 0.0485(17) Uani 1 d . . .
H42 H -0.2044 0.4271 0.2225 0.058 Uiso 1 calc R . .
C43 C -0.2988(8) 0.4537(5) 0.3228(6) 0.058(2) Uani 1 d . . .
H43 H -0.3646 0.4709 0.2959 0.070 Uiso 1 calc R . .
C44 C -0.2941(8) 0.4534(6) 0.4067(6) 0.058(2) Uani 1 d . . .
H44 H -0.3578 0.4706 0.4377 0.069 Uiso 1 calc R . .
C45 C -0.1959(8) 0.4278(5) 0.4460(5) 0.0524(18) Uani 1 d . . .
H45 H -0.1921 0.4281 0.5032 0.063 Uiso 1 calc R . .
C46 C -0.1023(6) 0.4016(4) 0.3976(4) 0.0391(14) Uani 1 d . . .
N51 N 0.0989(5) 0.3583(3) 0.3883(3) 0.0373(12) Uani 1 d . . .
C52 C 0.0071(6) 0.3742(4) 0.4366(4) 0.0393(14) Uani 1 d . . .
C53 C 0.0136(8) 0.3644(5) 0.5193(5) 0.0514(18) Uani 1 d . . .
H53 H -0.0518 0.3734 0.5507 0.062 Uiso 1 calc R . .
C54 C 0.1161(9) 0.3416(6) 0.5537(5) 0.058(2) Uani 1 d . . .
H54 H 0.1218 0.3350 0.6086 0.070 Uiso 1 calc R . .
C55 C 0.2112(8) 0.3284(5) 0.5055(5) 0.0539(19) Uani 1 d . . .
H55 H 0.2830 0.3146 0.5284 0.065 Uiso 1 calc R . .
C56 C 0.1993(6) 0.3359(4) 0.4228(4) 0.0407(15) Uani 1 d . . .
N61 N 0.2853(6) 0.3332(4) 0.2920(4) 0.0463(14) Uani 1 d . . .
C62 C 0.2980(6) 0.3167(4) 0.3676(5) 0.0401(15) Uani 1 d . . .
C63 C 0.3981(8) 0.2805(6) 0.3913(6) 0.062(2) Uani 1 d . . .
H63 H 0.4055 0.2693 0.4443 0.075 Uiso 1 calc R . .
C64 C 0.4870(8) 0.2608(7) 0.3383(7) 0.073(3) Uani 1 d . . .
H64 H 0.5550 0.2380 0.3551 0.088 Uiso 1 calc R . .
C65 C 0.4710(8) 0.2764(7) 0.2597(8) 0.074(3) Uani 1 d . . .
H65 H 0.5273 0.2619 0.2210 0.088 Uiso 1 calc R . .
C66 C 0.3725(7) 0.3130(6) 0.2383(6) 0.059(2) Uani 1 d . . .
H66 H 0.3643 0.3247 0.1856 0.071 Uiso 1 calc R . .
Nd2 Nd -0.31941(3) -0.10176(2) 0.30324(2) 0.04189(16) Uani 1 d . . .
O31 O -0.3791(7) 0.0464(5) 0.4006(5) 0.0778(19) Uani 1 d . . .
O32 O -0.2131(5) 0.0552(4) 0.3445(4) 0.0604(15) Uani 1 d . . .
N33 N -0.2910(8) 0.0946(5) 0.3869(5) 0.0613(19) Uani 1 d . . .
O34 O -0.2776(8) 0.1749(5) 0.4130(6) 0.099(3) Uani 1 d . . .
O41 O -0.2579(6) -0.2468(4) 0.2087(4) 0.0602(15) Uani 1 d . . .
N43 N -0.2877(7) -0.2924(5) 0.2542(6) 0.065(2) Uani 1 d . . .
O42 O -0.3178(6) -0.2531(4) 0.3272(5) 0.0685(17) Uani 1 d . . .
O44 O -0.2874(9) -0.3724(5) 0.2344(7) 0.107(3) Uani 1 d . . .
O52 O -0.5324(5) -0.1414(4) 0.3379(4) 0.0592(14) Uani 1 d . . .
O51 O -0.4978(5) -0.2111(4) 0.2101(4) 0.0609(15) Uani 1 d . . .
O54 O -0.6764(5) -0.2338(5) 0.2494(5) 0.0767(19) Uani 1 d . . .
N53 N -0.5713(6) -0.1954(5) 0.2650(5) 0.0568(17) Uani 1 d . . .
O61 O -0.4325(6) -0.0265(5) 0.2186(5) 0.084(2) Uani 1 d . . .
N63 N -0.5297(7) -0.0381(5) 0.1712(5) 0.0652(19) Uani 1 d . . .
O62 O -0.6293(7) -0.0576(6) 0.1901(6) 0.095(2) Uani 1 d . . .
O64 O -0.5179(10) -0.0366(9) 0.0972(6) 0.155(5) Uani 1 d . . .
N81 N -0.0946(5) -0.1039(4) 0.3560(4) 0.0428(13) Uani 1 d . . .
C82 C -0.0637(6) -0.1142(4) 0.4326(5) 0.0450(16) Uani 1 d . . .
C83 C 0.0507(7) -0.1358(5) 0.4560(6) 0.060(2) Uani 1 d . . .
H83 H 0.0712 -0.1422 0.5102 0.072 Uiso 1 calc R . .
C84 C 0.1329(8) -0.1472(6) 0.3947(7) 0.071(3) Uani 1 d . . .
H84 H 0.2086 -0.1628 0.4073 0.086 Uiso 1 calc R . .
C85 C 0.1011(8) -0.1353(6) 0.3175(7) 0.064(2) Uani 1 d . . .
H85 H 0.1556 -0.1428 0.2771 0.076 Uiso 1 calc R . .
C86 C -0.0105(6) -0.1124(5) 0.2976(5) 0.0471(17) Uani 1 d . . .
C92 C -0.1548(7) -0.0993(4) 0.4951(5) 0.0433(16) Uani 1 d . . .
C93 C -0.1275(8) -0.0975(5) 0.5801(6) 0.0551(19) Uani 1 d . . .
H93 H -0.0514 -0.1078 0.5995 0.066 Uiso 1 calc R . .
C94 C -0.2134(9) -0.0802(6) 0.6357(6) 0.062(2) Uani 1 d . . .
H94 H -0.1961 -0.0788 0.6929 0.074 Uiso 1 calc R . .
C95 C -0.3264(9) -0.0649(6) 0.6049(6) 0.063(2) Uani 1 d . . .
H95 H -0.3856 -0.0515 0.6413 0.076 Uiso 1 calc R . .
C96 C -0.3484(9) -0.0700(6) 0.5199(6) 0.062(2) Uani 1 d . . .
H96 H -0.4252 -0.0623 0.4989 0.074 Uiso 1 calc R . .
N91 N -0.2646(6) -0.0858(4) 0.4643(4) 0.0512(15) Uani 1 d . . .
N71 N -0.1634(6) -0.0840(4) 0.1985(4) 0.0500(15) Uani 1 d . . .
C72 C -0.0470(7) -0.0956(4) 0.2156(5) 0.0506(18) Uani 1 d . . .
C73 C 0.0345(10) -0.0910(6) 0.1566(7) 0.075(3) Uani 1 d . . .
H73 H 0.1155 -0.0966 0.1691 0.090 Uiso 1 calc R . .
C74 C -0.0064(12) -0.0781(7) 0.0797(7) 0.086(3) Uani 1 d . . .
H74 H 0.0466 -0.0771 0.0391 0.103 Uiso 1 calc R . .
C75 C -0.1238(12) -0.0666(6) 0.0625(6) 0.076(3) Uani 1 d . . .
H75 H -0.1520 -0.0575 0.0108 0.091 Uiso 1 calc R . .
C76 C -0.1987(9) -0.0689(5) 0.1236(5) 0.060(2) Uani 1 d . . .
H76 H -0.2785 -0.0595 0.1128 0.072 Uiso 1 calc R . .
N100 N 0.4490(10) 0.5429(8) 0.4063(8) 0.106(4) Uani 1 d . . .
C101 C 0.4171(9) 0.6071(7) 0.4089(7) 0.068(2) Uani 1 d . . .
C102 C 0.3747(13) 0.6876(7) 0.4126(9) 0.099(4) Uani 1 d . . .
H10A H 0.3571 0.7149 0.4699 0.118 Uiso 1 calc R . .
H10B H 0.3025 0.6774 0.3727 0.118 Uiso 1 calc R . .
H10C H 0.4357 0.7254 0.3977 0.118 Uiso 1 calc R . .
N200 N -0.4185(11) 0.3592(8) 0.0899(8) 0.109(3) Uiso 1 d . . .
C201 C -0.4915(12) 0.3151(8) 0.0474(9) 0.087(3) Uiso 1 d . . .
C202 C -0.5879(16) 0.2532(12) -0.0061(12) 0.140(6) Uiso 1 d . . .
H20A H -0.6182 0.2747 -0.0520 0.168 Uiso 1 calc R . .
H20B H -0.6517 0.2449 0.0275 0.168 Uiso 1 calc R . .
H20C H -0.5586 0.1983 -0.0298 0.168 Uiso 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
O22 Nd1 O11 146.5(2) . . ?
O22 Nd1 O12 134.37(18) . . ?
O11 Nd1 O12 49.67(18) . . ?
O22 Nd1 N31 75.2(2) . . ?
O11 Nd1 N31 137.2(2) . . ?
O12 Nd1 N31 98.2(2) . . ?
O22 Nd1 O21 49.89(19) . . ?
O11 Nd1 O21 137.00(19) . . ?
O12 Nd1 O21 166.0(2) . . ?
N31 Nd1 O21 69.2(2) . . ?
O22 Nd1 N41 140.6(2) . . ?
O11 Nd1 N41 72.15(18) . . ?
O12 Nd1 N41 69.65(18) . . ?
N31 Nd1 N41 69.9(2) . . ?
O21 Nd1 N41 99.56(19) . . ?
O22 Nd1 N11 81.0(2) . . ?
O11 Nd1 N11 72.50(19) . . ?
O12 Nd1 N11 66.0(2) . . ?
N31 Nd1 N11 124.9(2) . . ?
O21 Nd1 N11 125.7(2) . . ?
N41 Nd1 N11 134.64(19) . . ?
O22 Nd1 N61 71.2(2) . . ?
O11 Nd1 N61 83.81(19) . . ?
O12 Nd1 N61 127.55(19) . . ?
N31 Nd1 N61 134.3(2) . . ?
O21 Nd1 N61 65.54(19) . . ?
N41 Nd1 N61 123.5(2) . . ?
N11 Nd1 N61 79.3(2) . . ?
O22 Nd1 N51 112.79(19) . . ?
O11 Nd1 N51 71.63(17) . . ?
O12 Nd1 N51 112.40(16) . . ?
N31 Nd1 N51 106.06(18) . . ?
O21 Nd1 N51 67.58(17) . . ?
N41 Nd1 N51 62.19(19) . . ?
N11 Nd1 N51 129.0(2) . . ?
N61 Nd1 N51 61.90(18) . . ?
O22 Nd1 N21 67.82(19) . . ?
O11 Nd1 N21 114.64(17) . . ?
O12 Nd1 N21 69.24(17) . . ?
N31 Nd1 N21 62.67(18) . . ?
O21 Nd1 N21 107.93(17) . . ?
N41 Nd1 N21 109.6(2) . . ?
N11 Nd1 N21 62.4(2) . . ?
N61 Nd1 N21 126.89(18) . . ?
N51 Nd1 N21 168.54(18) . . ?
N13 O11 Nd1 97.8(4) . . ?
O14 N13 O11 121.9(7) . . ?
O14 N13 O12 121.3(7) . . ?
O11 N13 O12 116.7(6) . . ?
N13 O12 Nd1 95.8(4) . . ?
N23 O21 Nd1 95.3(4) . . ?
N23 O22 Nd1 98.2(4) . . ?
O24 N23 O21 122.8(8) . . ?
O24 N23 O22 120.9(8) . . ?
O21 N23 O22 116.3(6) . . ?
C12 N11 C16 118.8(7) . . ?
C12 N11 Nd1 119.7(6) . . ?
C16 N11 Nd1 120.7(5) . . ?
N11 C12 C13 123.9(10) . . ?
C14 C13 C12 116.9(10) . . ?
C13 C14 C15 121.1(10) . . ?
C14 C15 C16 119.7(12) . . ?
N11 C16 C15 119.5(9) . . ?
N11 C16 C26 119.2(6) . . ?
C15 C16 C26 121.3(9) . . ?
C22 N21 C26 119.8(7) . . ?
C22 N21 Nd1 119.4(5) . . ?
C26 N21 Nd1 120.8(5) . . ?
N21 C26 C25 120.8(8) . . ?
N21 C26 C16 116.5(7) . . ?
C25 C26 C16 122.7(7) . . ?
C25 C24 C23 119.3(9) . . ?
C24 C25 C26 120.3(9) . . ?
N21 C22 C23 120.6(8) . . ?
N21 C22 C36 118.1(7) . . ?
C23 C22 C36 121.3(8) . . ?
C22 C23 C24 119.2(9) . . ?
C32 N31 C36 118.0(7) . . ?
C32 N31 Nd1 118.4(6) . . ?
C36 N31 Nd1 123.2(5) . . ?
N31 C32 C33 123.0(8) . . ?
C34 C33 C32 118.2(8) . . ?
C33 C34 C35 119.5(8) . . ?
C36 C35 C34 119.4(9) . . ?
N31 C36 C35 121.7(7) . . ?
N31 C36 C22 115.9(6) . . ?
C35 C36 C22 122.2(8) . . ?
C46 N41 C42 118.9(6) . . ?
C46 N41 Nd1 122.1(5) . . ?
C42 N41 Nd1 119.1(5) . . ?
N41 C42 C43 123.1(7) . . ?
C44 C43 C42 117.5(8) . . ?
C43 C44 C45 120.7(8) . . ?
C44 C45 C46 118.3(7) . . ?
N41 C46 C45 121.6(7) . . ?
N41 C46 C52 117.5(6) . . ?
C45 C46 C52 120.9(6) . . ?
C56 N51 C52 118.3(6) . . ?
C56 N51 Nd1 120.8(4) . . ?
C52 N51 Nd1 120.6(4) . . ?
N51 C52 C53 121.5(7) . . ?
N51 C52 C46 117.2(6) . . ?
C53 C52 C46 121.3(7) . . ?
C54 C53 C52 119.7(7) . . ?
C53 C54 C55 118.7(7) . . ?
C54 C55 C56 119.7(8) . . ?
N51 C56 C55 122.1(7) . . ?
N51 C56 C62 117.3(6) . . ?
C55 C56 C62 120.6(7) . . ?
C62 N61 C66 118.6(7) . . ?
C62 N61 Nd1 120.6(5) . . ?
C66 N61 Nd1 118.1(5) . . ?
N61 C62 C63 120.3(8) . . ?
N61 C62 C56 117.3(6) . . ?
C63 C62 C56 122.4(7) . . ?
C64 C63 C62 121.6(9) . . ?
C65 C64 C63 117.3(8) . . ?
C66 C65 C64 119.9(10) . . ?
C65 C66 N61 122.2(9) . . ?
O61 Nd2 O32 73.4(2) . . ?
O61 Nd2 O52 80.8(2) . . ?
O32 Nd2 O52 123.18(19) . . ?
O61 Nd2 O51 72.0(2) . . ?
O32 Nd2 O51 145.3(2) . . ?
O52 Nd2 O51 49.80(19) . . ?
O61 Nd2 O42 141.0(2) . . ?
O32 Nd2 O42 145.6(2) . . ?
O52 Nd2 O42 75.2(2) . . ?
O51 Nd2 O42 69.1(2) . . ?
O61 Nd2 N91 136.7(3) . . ?
O32 Nd2 N91 83.9(2) . . ?
O52 Nd2 N91 81.9(2) . . ?
O51 Nd2 N91 122.2(2) . . ?
O42 Nd2 N91 69.4(2) . . ?
O61 Nd2 N81 137.2(2) . . ?
O32 Nd2 N81 72.51(19) . . ?
O52 Nd2 N81 140.4(2) . . ?
O51 Nd2 N81 137.56(19) . . ?
O42 Nd2 N81 76.1(2) . . ?
N91 Nd2 N81 62.8(2) . . ?
O61 Nd2 O41 112.5(3) . . ?
O32 Nd2 O41 130.6(2) . . ?
O52 Nd2 O41 105.9(2) . . ?
O51 Nd2 O41 65.7(2) . . ?
O42 Nd2 O41 48.6(2) . . ?
N91 Nd2 O41 110.3(2) . . ?
N81 Nd2 O41 73.29(19) . . ?
O61 Nd2 N71 80.5(3) . . ?
O32 Nd2 N71 68.66(19) . . ?
O52 Nd2 N71 153.2(2) . . ?
O51 Nd2 N71 105.8(2) . . ?
O42 Nd2 N71 109.0(2) . . ?
N91 Nd2 N71 124.7(2) . . ?
N81 Nd2 N71 63.5(2) . . ?
O41 Nd2 N71 64.52(19) . . ?
O61 Nd2 O31 68.0(3) . . ?
O32 Nd2 O31 48.9(2) . . ?
O52 Nd2 O31 74.7(2) . . ?
O51 Nd2 O31 115.0(2) . . ?
O42 Nd2 O31 131.3(2) . . ?
N91 Nd2 O31 69.2(2) . . ?
N81 Nd2 O31 106.0(2) . . ?
O41 Nd2 O31 179.3(2) . . ?
N71 Nd2 O31 115.2(2) . . ?
N33 O31 Nd2 94.9(5) . . ?
N33 O32 Nd2 99.5(5) . . ?
O34 N33 O31 123.7(9) . . ?
O34 N33 O32 120.1(9) . . ?
O31 N33 O32 116.3(7) . . ?
N43 O41 Nd2 96.9(5) . . ?
O41 N43 O44 124.2(10) . . ?
O41 N43 O42 116.9(7) . . ?
O44 N43 O42 118.9(9) . . ?
N43 O42 Nd2 96.9(5) . . ?
N53 O52 Nd2 96.5(4) . . ?
N53 O51 Nd2 96.2(5) . . ?
O54 N53 O51 121.4(8) . . ?
O54 N53 O52 121.1(7) . . ?
O51 N53 O52 117.4(6) . . ?
N63 O61 Nd2 139.6(6) . . ?
O64 N63 O62 120.2(9) . . ?
O64 N63 O61 125.3(8) . . ?
O62 N63 O61 114.1(9) . . ?
C82 N81 C86 119.1(6) . . ?
C82 N81 Nd2 120.4(5) . . ?
C86 N81 Nd2 119.2(5) . . ?
N81 C82 C83 122.3(8) . . ?
N81 C82 C92 117.0(6) . . ?
C83 C82 C92 120.7(8) . . ?
C84 C83 C82 117.7(9) . . ?
C85 C84 C83 119.5(8) . . ?
C84 C85 C86 121.2(9) . . ?
C85 C86 N81 120.2(8) . . ?
C85 C86 C72 122.9(8) . . ?
N81 C86 C72 116.9(6) . . ?
N91 C92 C93 121.9(7) . . ?
N91 C92 C82 116.0(7) . . ?
C93 C92 C82 122.2(7) . . ?
C94 C93 C92 119.8(8) . . ?
C93 C94 C95 118.9(9) . . ?
C96 C95 C94 118.3(9) . . ?
N91 C96 C95 123.7(9) . . ?
C92 N91 C96 117.4(7) . . ?
C92 N91 Nd2 121.4(5) . . ?
C96 N91 Nd2 121.0(6) . . ?
C76 N71 C72 118.6(7) . . ?
C76 N71 Nd2 120.7(6) . . ?
C72 N71 Nd2 120.5(5) . . ?
N71 C72 C73 120.2(9) . . ?
N71 C72 C86 117.7(6) . . ?
C73 C72 C86 122.1(8) . . ?
C74 C73 C72 119.2(10) . . ?
C75 C74 C73 120.6(9) . . ?
C74 C75 C76 117.8(10) . . ?
N71 C76 C75 123.6(10) . . ?
N100 C101 C102 178.9(13) . . ?
N200 C201 C202 176.8(18) . . ?
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 O22 2.526(5) . ?
Nd1 O11 2.550(6) . ?
Nd1 O12 2.591(6) . ?
Nd1 N31 2.592(7) . ?
Nd1 O21 2.598(6) . ?
Nd1 N41 2.630(6) . ?
Nd1 N11 2.631(6) . ?
Nd1 N61 2.638(7) . ?
Nd1 N51 2.645(6) . ?
Nd1 N21 2.651(6) . ?
O11 N13 1.268(9) . ?
N13 O14 1.230(8) . ?
N13 O12 1.269(9) . ?
O21 N23 1.263(9) . ?
O22 N23 1.283(9) . ?
N23 O24 1.215(10) . ?
N11 C12 1.342(11) . ?
N11 C16 1.345(11) . ?
C12 C13 1.381(13) . ?
C13 C14 1.344(18) . ?
C14 C15 1.375(19) . ?
C15 C16 1.393(11) . ?
C16 C26 1.470(12) . ?
N21 C22 1.363(10) . ?
N21 C26 1.365(9) . ?
C26 C25 1.379(13) . ?
C24 C25 1.357(15) . ?
C24 C23 1.407(14) . ?
C22 C23 1.383(12) . ?
C22 C36 1.486(11) . ?
N31 C32 1.336(10) . ?
N31 C36 1.351(10) . ?
C32 C33 1.388(11) . ?
C33 C34 1.358(13) . ?
C34 C35 1.388(13) . ?
C35 C36 1.366(11) . ?
N41 C46 1.326(9) . ?
N41 C42 1.345(10) . ?
C42 C43 1.378(11) . ?
C43 C44 1.367(13) . ?
C44 C45 1.379(12) . ?
C45 C46 1.395(10) . ?
C46 C52 1.492(10) . ?
N51 C56 1.339(9) . ?
N51 C52 1.351(9) . ?
C52 C53 1.400(10) . ?
C53 C54 1.360(12) . ?
C54 C55 1.377(12) . ?
C55 C56 1.384(11) . ?
C56 C62 1.488(11) . ?
N61 C62 1.333(9) . ?
N61 C66 1.372(10) . ?
C62 C63 1.388(11) . ?
C63 C64 1.378(14) . ?
C64 C65 1.376(15) . ?
C65 C66 1.364(13) . ?
Nd2 O61 2.434(7) . ?
Nd2 O32 2.548(6) . ?
Nd2 O52 2.559(6) . ?
Nd2 O51 2.567(6) . ?
Nd2 O42 2.571(7) . ?
Nd2 N91 2.577(7) . ?
Nd2 N81 2.591(7) . ?
Nd2 O41 2.598(6) . ?
Nd2 N71 2.600(6) . ?
Nd2 O31 2.644(7) . ?
O31 N33 1.266(11) . ?
O32 N33 1.268(9) . ?
N33 O34 1.226(10) . ?
O41 N43 1.227(10) . ?
N43 O44 1.232(10) . ?
N43 O42 1.272(11) . ?
O52 N53 1.264(9) . ?
O51 N53 1.261(9) . ?
O54 N53 1.239(9) . ?
O61 N63 1.241(10) . ?
N63 O64 1.218(11) . ?
N63 O62 1.233(11) . ?
N81 C82 1.328(10) . ?
N81 C86 1.388(9) . ?
C82 C83 1.408(11) . ?
C82 C92 1.495(11) . ?
C83 C84 1.405(15) . ?
C84 C85 1.349(15) . ?
C85 C86 1.375(12) . ?
C86 C72 1.470(12) . ?
C92 N91 1.347(10) . ?
C92 C93 1.384(12) . ?
C93 C94 1.375(13) . ?
C94 C95 1.390(14) . ?
C95 C96 1.364(13) . ?
C96 N91 1.355(11) . ?
N71 C76 1.347(12) . ?
N71 C72 1.351(11) . ?
C72 C73 1.396(12) . ?
C73 C74 1.377(16) . ?
C74 C75 1.360(17) . ?
C75 C76 1.365(13) . ?
N100 C101 1.115(14) . ?
C101 C102 1.410(16) . ?
N200 C201 1.071(15) . ?
C201 C202 1.42(2) . ?
