#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:13:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179051 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301325.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_4301325
loop_
_publ_author_name
'Grigory B. Andreev'
'Nina A. Budantseva'
'Ivan G. Tananaev'
'Boris F. Myasoedov'
_publ_contact_author_address
;
A. N. Frumkin Institute of Physical Chemistry and 
Electrochemistry, 31 Leninskiy pr., Moscow, 119991, Russia
;
_publ_contact_author_email       grigory_andreev@mail.ru
_publ_contact_author_name        'Grigory Andreev'
_publ_section_title
;
Interaction of Transuranium Elements with Biologically Important Molecules:
Structural and Spectroscopic Study of Np(V) Complexes with Imidazole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1232
_journal_page_last               1235
_journal_paper_doi               10.1021/ic801882p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 N12 Np2 O8 , 5(C3 H4 N2), (H2 O)'
_chemical_formula_sum            'C35 H46 N22 Np2 O9'
_chemical_formula_weight         1392.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                101.988(3)
_cell_angle_beta                 94.976(3)
_cell_angle_gamma                104.996(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7602(4)
_cell_length_b                   10.8928(5)
_cell_length_c                   23.8816(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2372.37(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX II area-detector'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34563
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    4.431
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX 2 (Bruker, 2006)'
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         17702
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                14095
_reflns_number_total             17705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801882p_si_001_2.cif
_cod_data_source_block           2
_cod_database_code               4301325
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
Np1 Np -0.124478(8) 1.876059(7) 0.349053(3) 0.00954(2) Uani 1 1 d . . .
Np2 Np -0.376263(8) 2.114098(7) 0.152078(3) 0.00901(2) Uani 1 1 d . . .
O1 O -0.17972(19) 1.71907(16) 0.29369(7) 0.0173(3) Uani 1 1 d . . .
O2 O -0.06697(18) 2.02973(16) 0.40496(7) 0.0168(3) Uani 1 1 d . . .
O3 O -0.42394(18) 1.96538(16) 0.09405(7) 0.0165(3) Uani 1 1 d . . .
O4 O -0.33433(18) 2.26886(16) 0.20918(7) 0.0164(3) Uani 1 1 d . . .
O5 O -0.33418(18) 1.92299(17) 0.30107(7) 0.0183(3) Uani 1 1 d . . .
O6 O -0.07070(17) 2.00030(16) 0.27274(7) 0.0155(3) Uani 1 1 d . . .
O7 O -0.42504(17) 1.98742(17) 0.22649(7) 0.0166(3) Uani 1 1 d . . .
O8 O -0.16197(18) 2.07183(17) 0.20056(7) 0.0181(3) Uani 1 1 d . . .
N1 N -0.3294(2) 1.81210(19) 0.40561(8) 0.0153(4) Uani 1 1 d . . .
N2 N -0.5003(2) 1.7009(2) 0.44551(9) 0.0207(4) Uani 1 1 d . . .
H2A H -0.5621 1.6356 0.4524 0.025 Uiso 1 1 calc R . .
N3 N -0.0404(2) 1.74840(19) 0.41517(8) 0.0168(4) Uani 1 1 d . . .
N4 N 0.0965(2) 1.6980(2) 0.47987(9) 0.0237(5) Uani 1 1 d . . .
H4A H 0.1582 1.7068 0.5095 0.028 Uiso 1 1 calc R . .
N5 N 0.1348(2) 1.8939(2) 0.33556(9) 0.0190(4) Uani 1 1 d . . .
N6 N 0.3213(2) 1.8244(2) 0.31549(9) 0.0251(5) Uani 1 1 d . . .
H6A H 0.3708 1.7732 0.3020 0.030 Uiso 1 1 calc R . .
N7 N -0.1678(2) 2.18837(19) 0.09940(8) 0.0146(4) Uani 1 1 d . . .
N8 N 0.0099(3) 2.3048(3) 0.06482(12) 0.0372(6) Uani 1 1 d U . .
H8A H 0.0742 2.3714 0.0604 0.045 Uiso 1 1 calc R . .
N9 N -0.4630(2) 2.2410(2) 0.08562(8) 0.0164(4) Uani 1 1 d . . .
N10 N -0.5897(2) 2.2904(3) 0.01732(9) 0.0267(5) Uani 1 1 d . . .
H10A H -0.6465 2.2811 -0.0138 0.032 Uiso 1 1 calc R . .
N11 N -0.6440(2) 2.0673(2) 0.16405(8) 0.0171(4) Uani 1 1 d . . .
N12 N -0.8402(2) 2.0248(2) 0.20462(9) 0.0215(4) Uani 1 1 d . . .
H12A H -0.8947 2.0110 0.2304 0.026 Uiso 1 1 calc R . .
N13 N -0.8032(3) 1.5450(2) 0.06582(14) 0.0383(6) Uani 1 1 d . . .
N14 N -0.6567(3) 1.7424(2) 0.08082(12) 0.0319(6) Uani 1 1 d . . .
H14A H -0.6039 1.8160 0.0772 0.038 Uiso 1 1 calc R . .
N15 N 0.6624(2) 1.2771(2) 0.32881(8) 0.0201(4) Uani 1 1 d . . .
H15A H 0.6714 1.2664 0.2927 0.024 Uiso 1 1 calc R . .
N16 N 0.7065(3) 1.2788(2) 0.42109(9) 0.0269(5) Uani 1 1 d . . .
N17 N 0.3730(3) 1.5838(2) 0.26271(10) 0.0335(6) Uani 1 1 d . . .
N18 N 0.4384(3) 1.4083(2) 0.22648(9) 0.0292(5) Uani 1 1 d . . .
H18A H 0.4921 1.3588 0.2161 0.035 Uiso 1 1 calc R . .
N19 N -0.2254(3) 1.7217(3) 0.08184(10) 0.0347(6) Uani 1 1 d . . .
N20 N -0.1802(2) 1.7112(2) 0.17252(9) 0.0226(4) Uani 1 1 d . . .
H20A H -0.1889 1.7161 0.2084 0.027 Uiso 1 1 calc R . .
N21 N 0.1370(2) 2.2700(2) 0.41778(10) 0.0235(4) Uani 1 1 d . . .
H21A H 0.0795 2.1990 0.4219 0.028 Uiso 1 1 calc R . .
N22 N 0.3020(2) 2.4604(2) 0.43890(10) 0.0237(5) Uani 1 1 d . . .
C8 C 0.3748(3) 1.9520(3) 0.34587(11) 0.0223(5) Uani 1 1 d . . .
H8B H 0.4707 2.0002 0.3559 0.027 Uiso 1 1 calc R . .
C11 C -0.0192(3) 2.1813(3) 0.03309(14) 0.0321(6) Uani 1 1 d . . .
H11A H 0.0270 2.1513 0.0029 0.038 Uiso 1 1 calc R . .
C17 C -0.8842(3) 2.0247(3) 0.14887(11) 0.0271(6) Uani 1 1 d . . .
H17A H -0.9777 2.0102 0.1313 0.033 Uiso 1 1 calc R . .
C27 C 0.2516(3) 1.4778(3) 0.24259(12) 0.0379(8) Uani 1 1 d . . .
H27A H 0.1577 1.4807 0.2445 0.045 Uiso 1 1 calc R . .
C33 C 0.2531(3) 2.4242(3) 0.38039(12) 0.0245(5) Uani 1 1 d . . .
H33A H 0.2851 2.4730 0.3540 0.029 Uiso 1 1 calc R . .
C1 C -0.4124(3) 1.6951(2) 0.40557(10) 0.0196(5) Uani 1 1 d . . .
H1A H -0.4100 1.6179 0.3807 0.024 Uiso 1 1 calc R . .
C2 C -0.4738(3) 1.8290(3) 0.47327(13) 0.0286(6) Uani 1 1 d . . .
H2B H -0.5182 1.8631 0.5032 0.034 Uiso 1 1 calc R . .
C3 C -0.3685(3) 1.8975(3) 0.44801(11) 0.0228(5) Uani 1 1 d . . .
H3A H -0.3292 1.9879 0.4580 0.027 Uiso 1 1 calc R . .
C4 C 0.0556(3) 1.7951(3) 0.46280(10) 0.0208(5) Uani 1 1 d . . .
H4B H 0.0900 1.8832 0.4819 0.025 Uiso 1 1 calc R . .
C5 C 0.0223(3) 1.5828(3) 0.44154(11) 0.0241(5) Uani 1 1 d . . .
H5A H 0.0284 1.4995 0.4425 0.029 Uiso 1 1 calc R . .
C6 C -0.0621(3) 1.6147(2) 0.40188(10) 0.0215(5) Uani 1 1 d . . .
H6B H -0.1248 1.5556 0.3706 0.026 Uiso 1 1 calc R . .
C9 C 0.2585(3) 1.9935(2) 0.35832(11) 0.0212(5) Uani 1 1 d . . .
H9A H 0.2620 2.0768 0.3791 0.025 Uiso 1 1 calc R . .
C7 C 0.1780(3) 1.7935(3) 0.31047(11) 0.0234(5) Uani 1 1 d . . .
H7A H 0.1167 1.7117 0.2917 0.028 Uiso 1 1 calc R . .
C10 C -0.1299(3) 2.1090(3) 0.05400(11) 0.0212(5) Uani 1 1 d . . .
H10B H -0.1733 2.0197 0.0399 0.025 Uiso 1 1 calc R . .
C12 C -0.0795(3) 2.3060(3) 0.10488(14) 0.0305(6) Uani 1 1 d . . .
H12B H -0.0788 2.3800 0.1327 0.037 Uiso 1 1 calc R . .
C13 C -0.5498(3) 2.1949(3) 0.03559(10) 0.0202(5) Uani 1 1 d . . .
H13A H -0.5793 2.1074 0.0157 0.024 Uiso 1 1 calc R . .
C14 C -0.5245(3) 2.4043(3) 0.05680(12) 0.0315(7) Uani 1 1 d . . .
H14B H -0.5323 2.4869 0.0554 0.038 Uiso 1 1 calc R . .
C15 C -0.4450(3) 2.3742(3) 0.09906(11) 0.0246(5) Uani 1 1 d . . .
H15B H -0.3880 2.4338 0.1317 0.029 Uiso 1 1 calc R . .
C16 C -0.7627(3) 2.0504(3) 0.12429(11) 0.0277(6) Uani 1 1 d . . .
H16A H -0.7599 2.0559 0.0860 0.033 Uiso 1 1 calc R . .
C18 C -0.6969(3) 2.0500(2) 0.21221(10) 0.0189(5) Uani 1 1 d . . .
H18B H -0.6417 2.0549 0.2468 0.023 Uiso 1 1 calc R . .
C19 C -0.7452(4) 1.6407(4) 0.03683(15) 0.0548(11) Uani 1 1 d . . .
H19A H -0.7617 1.6373 -0.0025 0.066 Uiso 1 1 calc R . .
C22 C 0.7462(3) 1.2513(3) 0.37010(11) 0.0245(5) Uani 1 1 d . . .
H22A H 0.8233 1.2179 0.3632 0.029 Uiso 1 1 calc R . .
C23 C 0.5605(3) 1.3234(3) 0.35498(10) 0.0223(5) Uani 1 1 d . . .
H23A H 0.4863 1.3478 0.3374 0.027 Uiso 1 1 calc R . .
C24 C 0.5903(3) 1.3261(3) 0.41217(11) 0.0272(6) Uani 1 1 d . . .
H24A H 0.5398 1.3555 0.4409 0.033 Uiso 1 1 calc R . .
C25 C 0.2910(4) 1.3694(3) 0.21969(13) 0.0356(7) Uani 1 1 d . . .
H25A H 0.2307 1.2859 0.2029 0.043 Uiso 1 1 calc R . .
C26 C 0.4847(3) 1.5372(3) 0.25222(11) 0.0275(6) Uani 1 1 d . . .
H26A H 0.5804 1.5865 0.2614 0.033 Uiso 1 1 calc R . .
C28 C -0.2669(3) 1.7393(3) 0.13310(11) 0.0294(6) Uani 1 1 d . . .
H28A H -0.3466 1.7677 0.1412 0.035 Uiso 1 1 calc R . .
C29 C -0.0752(3) 1.6734(3) 0.14469(12) 0.0310(6) Uani 1 1 d . . .
H29A H 0.0012 1.6494 0.1608 0.037 Uiso 1 1 calc R . .
C30 C -0.1063(4) 1.6782(4) 0.08872(13) 0.0425(9) Uani 1 1 d . . .
H30A H -0.0544 1.6554 0.0593 0.051 Uiso 1 1 calc R . .
C31 C 0.1520(3) 2.3076(3) 0.36700(14) 0.0297(6) Uani 1 1 d . . .
H31A H 0.1024 2.2619 0.3305 0.036 Uiso 1 1 calc R . .
C32 C 0.2283(3) 2.3643(3) 0.46014(12) 0.0241(5) Uani 1 1 d . . .
H32A H 0.2385 2.3624 0.4990 0.029 Uiso 1 1 calc R . .
C34 C -0.3243(2) 1.9715(2) 0.25820(9) 0.0139(4) Uani 1 1 d . . .
C35 C -0.1723(2) 2.0191(2) 0.24212(9) 0.0135(4) Uani 1 1 d . . .
C21 C -0.6704(4) 1.7031(5) 0.12871(19) 0.0612(12) Uani 1 1 d . . .
H21B H -0.6224 1.7524 0.1650 0.073 Uiso 1 1 calc R . .
C20 C -0.7556(5) 1.5913(4) 0.11974(19) 0.0554(10) Uani 1 1 d . . .
H20 H -0.7812 1.5476 0.1485 0.066 Uiso 1 1 calc R . .
O9 O -0.0910(2) 1.4961(2) 0.24360(10) 0.0369(5) Uani 1 1 d D . .
H9C H -0.136(3) 1.4108(18) 0.2349(14) 0.044 Uiso 1 1 d D . .
H9D H -0.109(3) 1.570(2) 0.2637(12) 0.044 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Np Np -11.4937 4.1493 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O2 Np1 O1 178.54(7) . . ?
O2 Np1 O5 95.84(7) . . ?
O1 Np1 O5 85.56(7) . . ?
O2 Np1 O6 90.14(7) . . ?
O1 Np1 O6 90.84(6) . . ?
O5 Np1 O6 65.21(5) . . ?
O2 Np1 N3 93.07(7) . . ?
O1 Np1 N3 85.53(7) . . ?
O5 Np1 N3 145.88(6) . . ?
O6 Np1 N3 147.74(6) . . ?
O2 Np1 N1 85.42(7) . . ?
O1 Np1 N1 94.59(7) . . ?
O5 Np1 N1 73.21(6) . . ?
O6 Np1 N1 137.48(6) . . ?
N3 Np1 N1 74.77(6) . . ?
O2 Np1 N5 90.34(7) . . ?
O1 Np1 N5 88.91(7) . . ?
O5 Np1 N5 137.83(6) . . ?
O6 Np1 N5 73.12(6) . . ?
N3 Np1 N5 74.77(7) . . ?
N1 Np1 N5 148.96(6) . . ?
O3 Np2 O4 177.06(6) . . ?
O3 Np2 O7 91.99(7) . . ?
O4 Np2 O7 89.77(7) . . ?
O3 Np2 O8 95.74(7) . . ?
O4 Np2 O8 87.14(7) . . ?
O7 Np2 O8 64.93(5) . . ?
O3 Np2 N7 84.53(7) . . ?
O4 Np2 N7 95.82(7) . . ?
O7 Np2 N7 136.30(6) . . ?
O8 Np2 N7 72.10(6) . . ?
O3 Np2 N9 91.68(7) . . ?
O4 Np2 N9 85.59(7) . . ?
O7 Np2 N9 148.69(6) . . ?
O8 Np2 N9 145.34(6) . . ?
N7 Np2 N9 75.01(6) . . ?
O3 Np2 N11 88.34(7) . . ?
O4 Np2 N11 90.03(7) . . ?
O7 Np2 N11 70.38(6) . . ?
O8 Np2 N11 135.21(6) . . ?
N7 Np2 N11 152.47(6) . . ?
N9 Np2 N11 78.67(6) . . ?
C34 O5 Np1 120.70(15) . . ?
C35 O6 Np1 119.71(14) . . ?
C34 O7 Np2 121.12(14) . . ?
C35 O8 Np2 120.26(15) . . ?
C1 N1 C3 105.0(2) . . ?
C1 N1 Np1 129.92(17) . . ?
C3 N1 Np1 124.91(16) . . ?
C1 N2 C2 107.4(2) . . ?
C4 N3 C6 105.7(2) . . ?
C4 N3 Np1 127.49(16) . . ?
C6 N3 Np1 125.45(15) . . ?
C4 N4 C5 107.6(2) . . ?
C7 N5 C9 105.3(2) . . ?
C7 N5 Np1 123.17(17) . . ?
C9 N5 Np1 130.79(16) . . ?
C7 N6 C8 107.8(2) . . ?
C12 N7 C10 105.0(2) . . ?
C12 N7 Np2 130.24(18) . . ?
C10 N7 Np2 124.64(16) . . ?
C11 N8 C12 108.1(2) . . ?
C13 N9 C15 105.4(2) . . ?
C13 N9 Np2 128.44(17) . . ?
C15 N9 Np2 125.58(15) . . ?
C13 N10 C14 107.6(2) . . ?
C18 N11 C16 104.5(2) . . ?
C18 N11 Np2 125.33(15) . . ?
C16 N11 Np2 130.11(16) . . ?
C18 N12 C17 108.1(2) . . ?
C20 N13 C19 107.7(3) . . ?
C21 N14 C19 106.1(3) . . ?
C22 N15 C23 107.1(2) . . ?
C22 N16 C24 105.0(2) . . ?
C26 N17 C27 105.8(2) . . ?
C26 N18 C25 108.5(2) . . ?
C28 N19 C30 105.1(2) . . ?
C28 N20 C29 107.1(2) . . ?
C32 N21 C31 107.6(2) . . ?
C32 N22 C33 105.4(2) . . ?
C9 C8 N6 105.7(2) . . ?
N8 C11 C10 106.2(3) . . ?
C16 C17 N12 105.5(2) . . ?
C25 C27 N17 109.6(3) . . ?
C31 C33 N22 109.9(3) . . ?
N1 C1 N2 112.0(2) . . ?
N2 C2 C3 105.9(2) . . ?
C2 C3 N1 109.7(2) . . ?
N3 C4 N4 110.9(2) . . ?
C6 C5 N4 106.2(2) . . ?
C5 C6 N3 109.5(2) . . ?
C8 C9 N5 109.9(2) . . ?
N5 C7 N6 111.4(2) . . ?
C11 C10 N7 109.6(2) . . ?
N7 C12 N8 111.1(2) . . ?
N9 C13 N10 111.4(2) . . ?
N10 C14 C15 106.6(2) . . ?
C14 C15 N9 108.9(2) . . ?
C17 C16 N11 110.5(2) . . ?
N11 C18 N12 111.4(2) . . ?
N14 C19 N13 103.5(3) . . ?
N16 C22 N15 112.2(2) . . ?
C24 C23 N15 105.7(2) . . ?
C23 C24 N16 109.9(2) . . ?
C27 C25 N18 105.9(3) . . ?
N17 C26 N18 110.2(3) . . ?
N19 C28 N20 111.9(3) . . ?
C30 C29 N20 105.7(2) . . ?
C29 C30 N19 110.2(3) . . ?
C33 C31 N21 106.3(3) . . ?
N22 C32 N21 110.8(2) . . ?
O5 C34 O7 126.9(2) . . ?
O5 C34 C35 117.14(19) . . ?
O7 C34 C35 115.9(2) . . ?
O8 C35 O6 126.5(2) . . ?
O8 C35 C34 117.06(19) . . ?
O6 C35 C34 116.48(19) . . ?
C20 C21 N14 111.7(4) . . ?
C21 C20 N13 111.0(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
Np1 O2 1.8316(16) . ?
Np1 O1 1.8501(16) . ?
Np1 O5 2.4783(16) . ?
Np1 O6 2.5004(15) . ?
Np1 N3 2.5254(18) . ?
Np1 N1 2.540(2) . ?
Np1 N5 2.542(2) . ?
Np2 O3 1.8240(16) . ?
Np2 O4 1.8602(16) . ?
Np2 O7 2.4726(15) . ?
Np2 O8 2.4954(16) . ?
Np2 N7 2.528(2) . ?
Np2 N9 2.5356(18) . ?
Np2 N11 2.583(2) . ?
O5 C34 1.246(2) . ?
O6 C35 1.265(2) . ?
O7 C34 1.258(2) . ?
O8 C35 1.245(2) . ?
N1 C1 1.321(3) . ?
N1 C3 1.376(3) . ?
N2 C1 1.340(3) . ?
N2 C2 1.362(3) . ?
N3 C4 1.326(3) . ?
N3 C6 1.379(3) . ?
N4 C4 1.347(3) . ?
N4 C5 1.369(4) . ?
N5 C7 1.321(3) . ?
N5 C9 1.375(3) . ?
N6 C7 1.339(3) . ?
N6 C8 1.367(3) . ?
N7 C12 1.320(3) . ?
N7 C10 1.381(3) . ?
N8 C11 1.343(4) . ?
N8 C12 1.350(4) . ?
N9 C13 1.324(3) . ?
N9 C15 1.380(3) . ?
N10 C13 1.339(3) . ?
N10 C14 1.354(4) . ?
N11 C18 1.330(3) . ?
N11 C16 1.380(3) . ?
N12 C18 1.341(3) . ?
N12 C17 1.363(3) . ?
N13 C20 1.278(5) . ?
N13 C19 1.396(5) . ?
N14 C21 1.307(4) . ?
N14 C19 1.393(4) . ?
N15 C22 1.346(3) . ?
N15 C23 1.368(3) . ?
N16 C22 1.308(3) . ?
N16 C24 1.380(3) . ?
N17 C26 1.338(3) . ?
N17 C27 1.389(3) . ?
N18 C26 1.348(3) . ?
N18 C25 1.375(4) . ?
N19 C28 1.314(4) . ?
N19 C30 1.373(4) . ?
N20 C28 1.346(3) . ?
N20 C29 1.373(4) . ?
N21 C32 1.345(3) . ?
N21 C31 1.366(4) . ?
N22 C32 1.328(3) . ?
N22 C33 1.376(3) . ?
C8 C9 1.361(3) . ?
C11 C10 1.362(4) . ?
C17 C16 1.359(4) . ?
C27 C25 1.359(4) . ?
C33 C31 1.348(4) . ?
C2 C3 1.369(4) . ?
C5 C6 1.358(3) . ?
C14 C15 1.364(3) . ?
C23 C24 1.364(3) . ?
C29 C30 1.360(4) . ?
C34 C35 1.550(3) . ?
C21 C20 1.248(6) . ?
