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#$Date: 2025-01-06 14:24:46 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717312.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_7717312
loop_
_publ_author_name
'Mikeska, Emily R.'
'Curry, T. Davis'
'Wilson, Richard E.'
'Blakemore, James D.'
_publ_section_title
;
 Electroanalytical characterization of Np(VI)/Np(V) redox in a
 pentadentate ligand environment and stabilization of
 [NpVO₂]⁺ by hydrogen bonding.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19126
_journal_page_last               19142
_journal_paper_doi               10.1039/d4dt02557a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C19 H21 N3 Np O4), 2(C16 H36 N), 3(H2 O)'
_chemical_formula_sum            'C70 H120 N8 Np2 O11'
_chemical_formula_weight         1723.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.5480(10)
_cell_angle_beta                 98.0660(10)
_cell_angle_gamma                94.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9425(8)
_cell_length_b                   18.0802(15)
_cell_length_c                   21.1419(17)
_cell_measurement_reflns_used    6971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.3275
_cell_volume                     3741.2(5)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.578
_diffrn_reflns_theta_min         0.975
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0641
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.0932
_exptl_transmission_factor_min   0.0641
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         15554
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+13.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11311
_reflns_number_total             15554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02557a3.cif
_cod_data_source_block           m60a
_cod_depositor_comments
'Adding full bibliography for 7717312--7717314.cif.'
_cod_database_code               7717312
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.972
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Np1A Np 0.62564(3) 0.57585(2) 0.14384(2) 0.03789(9) Uani 1 1 d . . . . .
O1A O 0.4008(5) 0.6030(3) 0.1042(3) 0.0496(14) Uani 1 1 d . . . . .
O2A O 0.5490(5) 0.5840(3) 0.2466(2) 0.0499(14) Uani 1 1 d . . . . .
O3A O 0.5756(5) 0.4770(3) 0.1335(2) 0.0420(12) Uani 1 1 d . . . . .
O4A O 0.6882(6) 0.6737(3) 0.1523(3) 0.0527(15) Uani 1 1 d . . . . .
N1A N 0.6067(7) 0.5911(4) 0.0216(3) 0.0466(16) Uani 1 1 d . . . . .
N2A N 0.8295(7) 0.5591(4) 0.2337(3) 0.0471(16) Uani 1 1 d . . . . .
N3A N 0.8492(7) 0.5461(4) 0.0971(3) 0.0505(17) Uani 1 1 d . . . . .
C1A C 0.5254(8) 0.6301(4) -0.0113(4) 0.0425(18) Uani 1 1 d . . . . .
H1AA H 0.5453 0.6387 -0.0520 0.051 Uiso 1 1 calc R U . . .
C2A C 0.4075(7) 0.6625(4) 0.0060(4) 0.0376(16) Uani 1 1 d . . . . .
C3A C 0.3433(9) 0.7096(5) -0.0361(4) 0.050(2) Uani 1 1 d . . . . .
H3AA H 0.3832 0.7207 -0.0720 0.060 Uiso 1 1 calc R U . . .
C4A C 0.2249(9) 0.7405(5) -0.0277(4) 0.059(2) Uani 1 1 d . . . . .
H4AA H 0.1857 0.7720 -0.0568 0.071 Uiso 1 1 calc R U . . .
C5A C 0.1652(8) 0.7231(5) 0.0263(4) 0.054(2) Uani 1 1 d . . . . .
H5AA H 0.0840 0.7425 0.0331 0.065 Uiso 1 1 calc R U . . .
C6A C 0.2262(7) 0.6774(4) 0.0695(4) 0.0431(18) Uani 1 1 d . . . . .
H6AA H 0.1844 0.6664 0.1048 0.052 Uiso 1 1 calc R U . . .
C7A C 0.3488(7) 0.6468(4) 0.0621(4) 0.0367(16) Uani 1 1 d . . . . .
C8A C 0.5933(8) 0.5887(4) 0.3071(4) 0.0411(17) Uani 1 1 d . . . . .
C9A C 0.5029(9) 0.6019(5) 0.3521(4) 0.051(2) Uani 1 1 d . . . . .
H9AA H 0.4121 0.6078 0.3372 0.061 Uiso 1 1 calc R U . . .
C10A C 0.5450(11) 0.6062(5) 0.4169(4) 0.060(2) Uani 1 1 d . . . . .
H10C H 0.4825 0.6151 0.4447 0.072 Uiso 1 1 calc R U . . .
C11A C 0.6788(10) 0.5974(5) 0.4418(4) 0.059(2) Uani 1 1 d . . . . .
H11C H 0.7067 0.6000 0.4859 0.071 Uiso 1 1 calc R U . . .
C12A C 0.7684(10) 0.5850(5) 0.4000(4) 0.055(2) Uani 1 1 d . . . . .
H12D H 0.8585 0.5793 0.4164 0.065 Uiso 1 1 calc R U . . .
C13A C 0.7309(8) 0.5803(4) 0.3329(4) 0.0428(18) Uani 1 1 d . . . . .
C14A C 0.8382(8) 0.5680(4) 0.2949(4) 0.0441(18) Uani 1 1 d . . . . .
H14C H 0.9248 0.5663 0.3177 0.053 Uiso 1 1 calc R U . . .
C15A C 0.9597(9) 0.5467(6) 0.2100(5) 0.065(3) Uani 1 1 d . . . . .
H15C H 1.0341 0.5729 0.2395 0.077 Uiso 1 1 calc R U . . .
H15D H 0.9726 0.4940 0.2094 0.077 Uiso 1 1 calc R U . . .
C16A C 0.9651(9) 0.5710(7) 0.1476(5) 0.077(3) Uani 1 1 d . . . . .
H16D H 1.0473 0.5547 0.1333 0.093 Uiso 1 1 calc R U . . .
H16E H 0.9744 0.6249 0.1510 0.093 Uiso 1 1 calc R U . . .
C17A C 0.8609(11) 0.5879(9) 0.0428(6) 0.110(5) Uani 1 1 d . . . . .
H17C H 0.9409 0.5765 0.0239 0.132 Uiso 1 1 calc R U . . .
H17D H 0.8677 0.6409 0.0549 0.132 Uiso 1 1 calc R U . . .
C18A C 0.7203(10) 0.5627(6) -0.0078(4) 0.068(3) Uani 1 1 d . . . . .
H18C H 0.7257 0.5838 -0.0486 0.082 Uiso 1 1 calc R U . . .
H18D H 0.7073 0.5090 -0.0151 0.082 Uiso 1 1 calc R U . . .
C19A C 0.8637(11) 0.4625(6) 0.0858(6) 0.077(3) Uani 1 1 d . . . . .
H19C H 0.7823 0.4415 0.0590 0.116 Uiso 1 1 d . U . . .
H19D H 0.8762 0.4434 0.1267 0.116 Uiso 1 1 d . U . . .
H19E H 0.9425 0.4577 0.0651 0.116 Uiso 1 1 d . U . . .
Np1B Np 0.58074(3) 0.08764(2) 0.36998(2) 0.03916(10) Uani 1 1 d . . . . .
O1B O 0.5617(6) 0.0672(3) 0.2579(3) 0.0541(15) Uani 1 1 d . . . . .
O2B O 0.3601(6) 0.1347(4) 0.3493(3) 0.0602(17) Uani 1 1 d . . . . .
O3B O 0.6756(5) 0.1768(3) 0.3670(2) 0.0390(11) Uani 1 1 d . . . . .
O4B O 0.4971(6) -0.0054(3) 0.3764(3) 0.0553(15) Uani 1 1 d . . . . .
N1B N 0.8043(7) 0.0366(3) 0.3417(3) 0.0419(15) Uani 1 1 d . . . . .
N2B N 0.5120(6) 0.1457(3) 0.4778(3) 0.0401(14) Uani 1 1 d . . . . .
N3B N 0.7543(6) 0.0684(3) 0.4726(3) 0.0379(14) Uani 1 1 d . . . . .
C1B C 0.8532(10) 0.0421(4) 0.2894(4) 0.051(2) Uani 1 1 d . . . . .
H1BA H 0.9439 0.0322 0.2905 0.062 Uiso 1 1 calc R U . . .
C2B C 0.7839(10) 0.0622(4) 0.2273(4) 0.051(2) Uani 1 1 d . . . . .
C3B C 0.8656(13) 0.0688(5) 0.1792(4) 0.069(3) Uani 1 1 d . . . . .
H3BA H 0.9570 0.0597 0.1872 0.083 Uiso 1 1 calc R U . . .
C4B C 0.8100(16) 0.0890(5) 0.1186(5) 0.087(4) Uani 1 1 d . . . . .
H4BA H 0.8648 0.0940 0.0866 0.104 Uiso 1 1 calc R U . . .
C5B C 0.6741(14) 0.1014(6) 0.1066(5) 0.077(3) Uani 1 1 d . . . . .
H5BA H 0.6371 0.1141 0.0663 0.092 Uiso 1 1 calc R U . . .
C6B C 0.5942(12) 0.0952(5) 0.1530(4) 0.067(3) Uani 1 1 d . . . . .
H6BA H 0.5030 0.1043 0.1435 0.080 Uiso 1 1 calc R U . . .
C7B C 0.6427(11) 0.0753(4) 0.2163(4) 0.058(3) Uani 1 1 d . . . . .
C8B C 0.2703(8) 0.1669(5) 0.3763(5) 0.060(3) Uani 1 1 d . . . . .
C9B C 0.1411(9) 0.1771(6) 0.3404(5) 0.077(3) Uani 1 1 d . . . . .
H9BA H 0.1215 0.1583 0.2979 0.092 Uiso 1 1 calc R U . . .
C10B C 0.0436(10) 0.2147(7) 0.3680(7) 0.093(5) Uani 1 1 d . . . . .
H10D H -0.0400 0.2202 0.3436 0.111 Uiso 1 1 calc R U . . .
C11B C 0.0690(11) 0.2435(6) 0.4302(8) 0.088(4) Uani 1 1 d . . . . .
H11D H 0.0043 0.2697 0.4476 0.106 Uiso 1 1 calc R U . . .
C12B C 0.1911(9) 0.2336(5) 0.4671(6) 0.068(3) Uani 1 1 d . . . . .
H12E H 0.2075 0.2522 0.5097 0.082 Uiso 1 1 calc R U . . .
C13B C 0.2921(8) 0.1952(4) 0.4407(5) 0.053(2) Uani 1 1 d . . . . .
C14B C 0.4120(8) 0.1845(4) 0.4860(4) 0.050(2) Uani 1 1 d . . . . .
H14D H 0.4170 0.2090 0.5264 0.060 Uiso 1 1 calc R U . . .
C15B C 0.6099(8) 0.1408(5) 0.5354(4) 0.049(2) Uani 1 1 d . . . . .
H15E H 0.5817 0.0982 0.5577 0.059 Uiso 1 1 calc R U . . .
H15F H 0.6109 0.1851 0.5639 0.059 Uiso 1 1 calc R U . . .
C16B C 0.7515(8) 0.1331(4) 0.5192(4) 0.0457(19) Uani 1 1 d . . . . .
H16F H 0.7835 0.1782 0.5013 0.055 Uiso 1 1 calc R U . . .
H16G H 0.8130 0.1272 0.5581 0.055 Uiso 1 1 calc R U . . .
C17B C 0.8918(7) 0.0704(4) 0.4538(4) 0.0418(18) Uani 1 1 d . . . . .
H17E H 0.9559 0.0579 0.4897 0.050 Uiso 1 1 calc R U . . .
H17F H 0.9190 0.1206 0.4439 0.050 Uiso 1 1 calc R U . . .
C18B C 0.8989(8) 0.0168(4) 0.3959(4) 0.0430(18) Uani 1 1 d . . . . .
H18E H 0.9909 0.0197 0.3854 0.052 Uiso 1 1 calc R U . . .
H18F H 0.8748 -0.0339 0.4057 0.052 Uiso 1 1 calc R U . . .
C19B C 0.7222(7) -0.0021(4) 0.5019(4) 0.0381(16) Uani 1 1 d . . . . .
H19F H 0.7203 -0.0432 0.4707 0.057 Uiso 1 1 calc R U . . .
H19G H 0.6348 -0.0014 0.5162 0.057 Uiso 1 1 calc R U . . .
H19H H 0.7908 -0.0073 0.5377 0.057 Uiso 1 1 calc R U . . .
N1 N 0.4734(9) 0.8431(4) 0.1954(4) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.5254(10) 0.8219(5) 0.1328(5) 0.070(3) Uani 1 1 d D . . . .
H1A H 0.4481 0.8025 0.1014 0.084 Uiso 1 1 calc R U . . .
H1B H 0.5847 0.7822 0.1400 0.084 Uiso 1 1 calc R U . . .
C2 C 0.6030(12) 0.8852(6) 0.1050(5) 0.089(4) Uani 1 1 d D . . . .
H2A H 0.5452 0.9256 0.0977 0.106 Uiso 1 1 calc R U . . .
H2B H 0.6827 0.9040 0.1351 0.106 Uiso 1 1 calc R U . . .
C3 C 0.6467(13) 0.8579(6) 0.0421(6) 0.091(4) Uani 1 1 d D U . . .
H3A H 0.7170 0.8242 0.0514 0.109 Uiso 1 1 calc R U . . .
H3B H 0.5692 0.8295 0.0162 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6978(16) 0.9154(8) 0.0047(7) 0.123(5) Uani 1 1 d D U . . .
H4A H 0.7070 0.8941 -0.0371 0.184 Uiso 1 1 calc R U . . .
H4B H 0.7851 0.9370 0.0257 0.184 Uiso 1 1 calc R U . . .
H4C H 0.6351 0.9532 0.0005 0.184 Uiso 1 1 calc R U . . .
C5 C 0.3834(13) 0.9078(5) 0.1864(5) 0.082(4) Uani 1 1 d . . . . .
H5A H 0.3461 0.9177 0.2258 0.099 Uiso 1 1 calc R U . A 1
H5B H 0.4407 0.9518 0.1799 0.099 Uiso 1 1 calc R U . A 1
C6 C 0.2710(11) 0.8967(7) 0.1336(6) 0.088(4) Uani 0.684(17) 1 d D . P B 1
H6A H 0.2042 0.8577 0.1417 0.105 Uiso 0.684(17) 1 calc R U P B 1
H6B H 0.3039 0.8830 0.0938 0.105 Uiso 0.684(17) 1 calc R U P B 1
C7 C 0.208(2) 0.9722(11) 0.1301(9) 0.109(9) Uani 0.684(17) 1 d D . P B 1
H7A H 0.2730 1.0102 0.1191 0.131 Uiso 0.684(17) 1 calc R U P B 1
H7B H 0.1819 0.9875 0.1712 0.131 Uiso 0.684(17) 1 calc R U P B 1
C8 C 0.0800(19) 0.9613(14) 0.0779(10) 0.160(13) Uani 0.684(17) 1 d D . P B 1
H8A H 0.1063 0.9447 0.0377 0.192 Uiso 0.684(17) 1 calc R U P B 1
H8B H 0.0399 1.0077 0.0735 0.192 Uiso 0.684(17) 1 calc R U P B 1
H8C H 0.0147 0.9249 0.0900 0.192 Uiso 0.684(17) 1 calc R U P B 1
C6' C 0.2710(11) 0.8967(7) 0.1336(6) 0.088(4) Uani 0.316(17) 1 d D . P B 2
H6'A H 0.2451 0.8436 0.1303 0.105 Uiso 0.316(17) 1 calc R U P B 2
H6'B H 0.3130 0.9062 0.0959 0.105 Uiso 0.316(17) 1 calc R U P B 2
C7' C 0.134(2) 0.9325(14) 0.1225(13) 0.061(10) Uani 0.316(17) 1 d D . P B 2
H7'A H 0.0951 0.9249 0.0776 0.073 Uiso 0.316(17) 1 calc R U P B 2
H7'B H 0.1493 0.9856 0.1337 0.073 Uiso 0.316(17) 1 calc R U P B 2
C8' C 0.033(3) 0.8969(19) 0.1641(16) 0.078(11) Uani 0.316(17) 1 d D U P B 2
H8'A H 0.0190 0.8443 0.1530 0.094 Uiso 0.316(17) 1 calc R U P B 2
H8'B H -0.0518 0.9187 0.1565 0.094 Uiso 0.316(17) 1 calc R U P B 2
H8'C H 0.0711 0.9057 0.2085 0.094 Uiso 0.316(17) 1 calc R U P B 2
C9 C 0.3883(12) 0.7740(5) 0.2101(5) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.3103 0.7646 0.1767 0.090 Uiso 1 1 calc R U . . .
H9B H 0.4428 0.7320 0.2078 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3366(13) 0.7769(5) 0.2741(5) 0.081(4) Uani 1 1 d . . . . .
H10A H 0.3046 0.8254 0.2827 0.097 Uiso 1 1 calc R U . . .
H10B H 0.4107 0.7701 0.3078 0.097 Uiso 1 1 calc R U . . .
C11 C 0.2190(14) 0.7158(6) 0.2748(5) 0.091(4) Uani 1 1 d . . . . .
H11A H 0.1407 0.7264 0.2450 0.110 Uiso 1 1 calc R U . . .
H11B H 0.2473 0.6682 0.2604 0.110 Uiso 1 1 calc R U . . .
C12 C 0.1782(15) 0.7107(6) 0.3408(6) 0.100(4) Uani 1 1 d . . . . .
H12A H 0.1078 0.6709 0.3397 0.150 Uiso 1 1 calc R U . . .
H12B H 0.1448 0.7567 0.3541 0.150 Uiso 1 1 calc R U . . .
H12C H 0.2559 0.7012 0.3707 0.150 Uiso 1 1 calc R U . . .
C13 C 0.5836(14) 0.8669(5) 0.2501(6) 0.101(5) Uani 1 1 d D . . . .
H13A H 0.5422 0.8819 0.2872 0.121 Uiso 1 1 calc R U . . .
H13B H 0.6378 0.9099 0.2391 0.121 Uiso 1 1 calc R U . . .
C14 C 0.6774(15) 0.8063(7) 0.2677(7) 0.117(5) Uani 1 1 d D U . . .
H14A H 0.7325 0.7970 0.2342 0.141 Uiso 1 1 calc R U . . .
H14B H 0.6241 0.7604 0.2730 0.141 Uiso 1 1 calc R U . . .
C15 C 0.7687(18) 0.8335(9) 0.3305(8) 0.156(7) Uani 1 1 d D U . . .
H15A H 0.8257 0.8771 0.3228 0.187 Uiso 1 1 calc R U . . .
H15B H 0.7109 0.8491 0.3613 0.187 Uiso 1 1 calc R U . . .
C16 C 0.855(2) 0.7814(10) 0.3586(9) 0.185(9) Uani 1 1 d D U . . .
H16A H 0.8002 0.7371 0.3652 0.222 Uiso 1 1 calc R U . . .
H16B H 0.9025 0.8027 0.3990 0.222 Uiso 1 1 calc R U . . .
H16C H 0.9191 0.7693 0.3306 0.222 Uiso 1 1 calc R U . . .
N2 N 0.4645(6) 0.3465(3) 0.2911(3) 0.0412(15) Uani 1 1 d . . . . .
C17 C 0.5736(10) 0.3785(5) 0.2534(5) 0.063(3) Uani 1 1 d . . . . .
H17A H 0.5289 0.3942 0.2133 0.075 Uiso 1 1 calc R U . . .
H17B H 0.6220 0.4222 0.2777 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6765(12) 0.3242(6) 0.2389(6) 0.088(3) Uani 1 1 d D U . . .
H18A H 0.6915 0.2942 0.2753 0.106 Uiso 1 1 calc R U . . .
H18B H 0.6334 0.2909 0.2027 0.106 Uiso 1 1 calc R U . . .
C19 C 0.8026(13) 0.3495(8) 0.2255(8) 0.116(5) Uani 1 1 d D U . . .
H19A H 0.8457 0.3826 0.2617 0.140 Uiso 1 1 calc R U . . .
H19B H 0.7876 0.3796 0.1892 0.140 Uiso 1 1 calc R U . . .
C20 C 0.9016(10) 0.2974(6) 0.2114(5) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.9588 0.3187 0.1830 0.114 Uiso 1 1 calc R U . . .
H20B H 0.8543 0.2518 0.1914 0.114 Uiso 1 1 calc R U . . .
H20C H 0.9568 0.2876 0.2505 0.114 Uiso 1 1 calc R U . . .
C21 C 0.5283(7) 0.3196(4) 0.3535(4) 0.0417(18) Uani 1 1 d . . . . .
H21A H 0.4560 0.2994 0.3755 0.050 Uiso 1 1 calc R U . . .
H21B H 0.5828 0.2792 0.3440 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6164(9) 0.3772(4) 0.3980(4) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.5602 0.4134 0.4141 0.059 Uiso 1 1 calc R U . . .
H22B H 0.6812 0.4030 0.3749 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6933(8) 0.3408(5) 0.4541(4) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.6279 0.3167 0.4779 0.061 Uiso 1 1 calc R U . . .
H23B H 0.7455 0.3028 0.4375 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7889(10) 0.3966(5) 0.4990(5) 0.065(3) Uani 1 1 d . . . . .
H24A H 0.8303 0.3720 0.5348 0.098 Uiso 1 1 calc R U . . .
H24B H 0.7384 0.4355 0.5141 0.098 Uiso 1 1 calc R U . . .
H24C H 0.8586 0.4175 0.4766 0.098 Uiso 1 1 calc R U . . .
C25 C 0.3773(9) 0.4096(4) 0.3028(4) 0.0468(19) Uani 1 1 d . . . . .
H25A H 0.3409 0.4268 0.2618 0.056 Uiso 1 1 calc R U . . .
H25B H 0.4348 0.4507 0.3268 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2587(8) 0.3890(5) 0.3391(4) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.1963 0.3510 0.3137 0.058 Uiso 1 1 calc R U . . .
H26B H 0.2934 0.3686 0.3790 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1835(12) 0.4554(6) 0.3534(5) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.1507 0.4761 0.3134 0.095 Uiso 1 1 calc R U . . .
H27B H 0.2465 0.4930 0.3790 0.095 Uiso 1 1 calc R U . . .
C28 C 0.0646(11) 0.4381(6) 0.3884(5) 0.079(3) Uani 1 1 d . . . . .
H28A H 0.0268 0.4835 0.3999 0.119 Uiso 1 1 calc R U . . .
H28B H 0.0948 0.4141 0.4264 0.119 Uiso 1 1 calc R U . . .
H28C H -0.0038 0.4057 0.3612 0.119 Uiso 1 1 calc R U . . .
C29 C 0.3809(8) 0.2810(4) 0.2530(4) 0.0475(19) Uani 1 1 d . . . . .
H29A H 0.3096 0.2640 0.2770 0.057 Uiso 1 1 calc R U . . .
H29B H 0.4394 0.2409 0.2495 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3152(9) 0.2947(5) 0.1862(4) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.3856 0.3067 0.1601 0.064 Uiso 1 1 calc R U . . .
H30B H 0.2612 0.3370 0.1885 0.064 Uiso 1 1 calc R U . . .
C31 C 0.2239(9) 0.2267(5) 0.1549(4) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.1532 0.2151 0.1809 0.067 Uiso 1 1 calc R U . . .
H31B H 0.2778 0.1844 0.1531 0.067 Uiso 1 1 calc R U . . .
C32 C 0.1569(10) 0.2396(7) 0.0864(5) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.0992 0.1960 0.0687 0.118 Uiso 1 1 calc R U . . .
H32B H 0.2265 0.2493 0.0601 0.118 Uiso 1 1 calc R U . . .
H32C H 0.1032 0.2814 0.0880 0.118 Uiso 1 1 calc R U . . .
O1W O 0.2795(6) 0.5295(4) 0.1991(3) 0.0632(18) Uani 1 1 d . . . . .
H1WA H 0.2926 0.5480 0.1567 0.095 Uiso 1 1 d . U . . .
H1WB H 0.3651 0.5425 0.2304 0.095 Uiso 1 1 d . U . . .
O2W O 0.9335(17) 0.7718(8) 0.1460(10) 0.106(6) Uani 0.5 1 d . . P C 1
H2WA H 0.8981 0.7884 0.1111 0.158 Uiso 0.5 1 d . U P D 1
H2WB H 0.8683 0.7462 0.1600 0.158 Uiso 0.5 1 d . U P E 1
O3W O 0.2221(6) -0.0393(4) 0.3226(3) 0.074(2) Uani 1 1 d . . . . .
H3WA H 0.2428 -0.0108 0.2862 0.111 Uiso 1 1 d . U . . .
H3WB H 0.3047 -0.0457 0.3412 0.111 Uiso 1 1 d . U . . .
O4W O 0.2599(11) 0.0675(6) 0.2408(5) 0.048(3) Uani 0.5 1 d . . P F 2
H4WA H 0.3411 0.0581 0.2307 0.073 Uiso 0.5 1 d . U P G 2
H4WB H 0.2677 0.0911 0.2740 0.073 Uiso 0.5 1 d . U P H 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'
Np Np -11.4937 4.1493 '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
O3A Np1A O4A 175.7(2) . . ?
O3A Np1A O1A 91.2(2) . . ?
O4A Np1A O1A 92.3(2) . . ?
O3A Np1A O2A 91.1(2) . . ?
O4A Np1A O2A 91.8(2) . . ?
O1A Np1A O2A 84.54(18) . . ?
O3A Np1A N1A 93.9(2) . . ?
O4A Np1A N1A 84.8(2) . . ?
O1A Np1A N1A 70.71(19) . . ?
O2A Np1A N1A 154.80(19) . . ?
O3A Np1A N2A 92.5(2) . . ?
O4A Np1A N2A 85.5(2) . . ?
O1A Np1A N2A 154.8(2) . . ?
O2A Np1A N2A 70.52(19) . . ?
N1A Np1A N2A 133.7(2) . . ?
O3A Np1A N3A 87.1(2) . . ?
O4A Np1A N3A 88.6(2) . . ?
O1A Np1A N3A 137.7(2) . . ?
O2A Np1A N3A 137.7(2) . . ?
N1A Np1A N3A 67.3(2) . . ?
N2A Np1A N3A 67.4(2) . . ?
C7A O1A Np1A 134.6(5) . . ?
C8A O2A Np1A 141.9(5) . . ?
C1A N1A C18A 118.4(7) . . ?
C1A N1A Np1A 126.7(5) . . ?
C18A N1A Np1A 113.8(5) . . ?
C14A N2A C15A 114.7(7) . . ?
C14A N2A Np1A 130.2(5) . . ?
C15A N2A Np1A 114.7(5) . . ?
C17A N3A C16A 108.6(8) . . ?
C17A N3A C19A 114.8(9) . . ?
C16A N3A C19A 103.1(8) . . ?
C17A N3A Np1A 109.3(5) . . ?
C16A N3A Np1A 106.8(5) . . ?
C19A N3A Np1A 113.7(5) . . ?
N1A C1A C2A 128.8(7) . . ?
N1A C1A H1AA 115.6 . . ?
C2A C1A H1AA 115.6 . . ?
C3A C2A C7A 118.3(7) . . ?
C3A C2A C1A 117.7(7) . . ?
C7A C2A C1A 123.9(6) . . ?
C4A C3A C2A 123.9(8) . . ?
C4A C3A H3AA 118.0 . . ?
C2A C3A H3AA 118.0 . . ?
C3A C4A C5A 117.7(8) . . ?
C3A C4A H4AA 121.2 . . ?
C5A C4A H4AA 121.2 . . ?
C6A C5A C4A 120.3(8) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C7A 122.6(8) . . ?
C5A C6A H6AA 118.7 . . ?
C7A C6A H6AA 118.7 . . ?
O1A C7A C6A 119.8(7) . . ?
O1A C7A C2A 122.9(6) . . ?
C6A C7A C2A 117.2(7) . . ?
O2A C8A C9A 120.1(7) . . ?
O2A C8A C13A 123.6(7) . . ?
C9A C8A C13A 116.2(7) . . ?
C10A C9A C8A 122.2(8) . . ?
C10A C9A H9AA 118.9 . . ?
C8A C9A H9AA 118.9 . . ?
C9A C10A C11A 121.3(8) . . ?
C9A C10A H10C 119.3 . . ?
C11A C10A H10C 119.3 . . ?
C12A C11A C10A 118.0(9) . . ?
C12A C11A H11C 121.0 . . ?
C10A C11A H11C 121.0 . . ?
C11A C12A C13A 123.1(9) . . ?
C11A C12A H12D 118.5 . . ?
C13A C12A H12D 118.5 . . ?
C12A C13A C8A 119.1(8) . . ?
C12A C13A C14A 116.5(8) . . ?
C8A C13A C14A 124.4(7) . . ?
N2A C14A C13A 128.5(7) . . ?
N2A C14A H14C 115.8 . . ?
C13A C14A H14C 115.8 . . ?
C16A C15A N2A 113.1(8) . . ?
C16A C15A H15C 109.0 . . ?
N2A C15A H15C 109.0 . . ?
C16A C15A H15D 109.0 . . ?
N2A C15A H15D 109.0 . . ?
H15C C15A H15D 107.8 . . ?
C15A C16A N3A 117.7(9) . . ?
C15A C16A H16D 107.9 . . ?
N3A C16A H16D 107.9 . . ?
C15A C16A H16E 107.9 . . ?
N3A C16A H16E 107.9 . . ?
H16D C16A H16E 107.2 . . ?
N3A C17A C18A 105.2(9) . . ?
N3A C17A H17C 110.7 . . ?
C18A C17A H17C 110.7 . . ?
N3A C17A H17D 110.7 . . ?
C18A C17A H17D 110.7 . . ?
H17C C17A H17D 108.8 . . ?
N1A C18A C17A 106.7(8) . . ?
N1A C18A H18C 110.4 . . ?
C17A C18A H18C 110.4 . . ?
N1A C18A H18D 110.4 . . ?
C17A C18A H18D 110.4 . . ?
H18C C18A H18D 108.6 . . ?
N3A C19A H19C 106.8 . . ?
N3A C19A H19D 106.5 . . ?
H19C C19A H19D 113.6 . . ?
N3A C19A H19E 107.1 . . ?
H19C C19A H19E 111.6 . . ?
H19D C19A H19E 110.8 . . ?
O3B Np1B O4B 175.4(2) . . ?
O3B Np1B O1B 90.4(2) . . ?
O4B Np1B O1B 91.4(2) . . ?
O3B Np1B O2B 94.8(2) . . ?
O4B Np1B O2B 89.5(2) . . ?
O1B Np1B O2B 85.4(2) . . ?
O3B Np1B N1B 82.9(2) . . ?
O4B Np1B N1B 93.8(2) . . ?
O1B Np1B N1B 71.3(2) . . ?
O2B Np1B N1B 156.5(2) . . ?
O3B Np1B N3B 87.0(2) . . ?
O4B Np1B N3B 88.9(2) . . ?
O1B Np1B N3B 138.8(2) . . ?
O2B Np1B N3B 135.8(2) . . ?
N1B Np1B N3B 67.5(2) . . ?
O3B Np1B N2B 85.4(2) . . ?
O4B Np1B N2B 94.7(2) . . ?
O1B Np1B N2B 154.39(19) . . ?
O2B Np1B N2B 69.9(2) . . ?
N1B Np1B N2B 132.79(19) . . ?
N3B Np1B N2B 66.30(19) . . ?
C7B O1B Np1B 135.4(5) . . ?
C8B O2B Np1B 143.2(6) . . ?
C1B N1B C18B 115.6(7) . . ?
C1B N1B Np1B 127.0(5) . . ?
C18B N1B Np1B 115.5(5) . . ?
C14B N2B C15B 114.7(7) . . ?
C14B N2B Np1B 129.3(6) . . ?
C15B N2B Np1B 115.6(5) . . ?
C17B N3B C19B 110.4(6) . . ?
C17B N3B C16B 108.0(6) . . ?
C19B N3B C16B 110.4(6) . . ?
C17B N3B Np1B 107.7(4) . . ?
C19B N3B Np1B 113.0(4) . . ?
C16B N3B Np1B 107.2(4) . . ?
N1B C1B C2B 128.1(9) . . ?
N1B C1B H1BA 116.0 . . ?
C2B C1B H1BA 116.0 . . ?
C3B C2B C7B 121.4(8) . . ?
C3B C2B C1B 115.5(9) . . ?
C7B C2B C1B 123.1(9) . . ?
C2B C3B C4B 120.0(11) . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B C3B 119.9(11) . . ?
C5B C4B H4BA 120.1 . . ?
C3B C4B H4BA 120.1 . . ?
C6B C5B C4B 120.5(9) . . ?
C6B C5B H5BA 119.8 . . ?
C4B C5B H5BA 119.8 . . ?
C5B C6B C7B 123.4(11) . . ?
C5B C6B H6BA 118.3 . . ?
C7B C6B H6BA 118.3 . . ?
O1B C7B C2B 124.0(8) . . ?
O1B C7B C6B 121.0(10) . . ?
C2B C7B C6B 114.9(10) . . ?
O2B C8B C13B 123.4(8) . . ?
O2B C8B C9B 120.3(10) . . ?
C13B C8B C9B 116.3(10) . . ?
C10B C9B C8B 121.4(12) . . ?
C10B C9B H9BA 119.3 . . ?
C8B C9B H9BA 119.3 . . ?
C11B C10B C9B 121.0(10) . . ?
C11B C10B H10D 119.5 . . ?
C9B C10B H10D 119.5 . . ?
C10B C11B C12B 119.7(11) . . ?
C10B C11B H11D 120.2 . . ?
C12B C11B H11D 120.2 . . ?
C11B C12B C13B 120.7(12) . . ?
C11B C12B H12E 119.6 . . ?
C13B C12B H12E 119.6 . . ?
C8B C13B C12B 120.8(9) . . ?
C8B C13B C14B 124.2(8) . . ?
C12B C13B C14B 114.9(9) . . ?
N2B C14B C13B 128.7(9) . . ?
N2B C14B H14D 115.6 . . ?
C13B C14B H14D 115.6 . . ?
N2B C15B C16B 111.2(7) . . ?
N2B C15B H15E 109.4 . . ?
C16B C15B H15E 109.4 . . ?
N2B C15B H15F 109.4 . . ?
C16B C15B H15F 109.4 . . ?
H15E C15B H15F 108.0 . . ?
N3B C16B C15B 111.7(6) . . ?
N3B C16B H16F 109.3 . . ?
C15B C16B H16F 109.3 . . ?
N3B C16B H16G 109.3 . . ?
C15B C16B H16G 109.3 . . ?
H16F C16B H16G 107.9 . . ?
N3B C17B C18B 112.7(6) . . ?
N3B C17B H17E 109.1 . . ?
C18B C17B H17E 109.1 . . ?
N3B C17B H17F 109.1 . . ?
C18B C17B H17F 109.1 . . ?
H17E C17B H17F 107.8 . . ?
N1B C18B C17B 109.0(6) . . ?
N1B C18B H18E 109.9 . . ?
C17B C18B H18E 109.9 . . ?
N1B C18B H18F 109.9 . . ?
C17B C18B H18F 109.9 . . ?
H18E C18B H18F 108.3 . . ?
N3B C19B H19F 109.5 . . ?
N3B C19B H19G 109.5 . . ?
H19F C19B H19G 109.5 . . ?
N3B C19B H19H 109.5 . . ?
H19F C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C13 N1 C1 114.2(9) . . ?
C13 N1 C9 110.5(8) . . ?
C1 N1 C9 105.5(7) . . ?
C13 N1 C5 107.0(7) . . ?
C1 N1 C5 109.9(7) . . ?
C9 N1 C5 109.8(9) . . ?
N1 C1 C2 115.0(7) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 110.2(8) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 115.5(10) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6' C5 N1 115.8(8) . . ?
C6 C5 N1 115.8(8) . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 105.6(11) . . ?
C5 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
C6 C7 C8 107.5(13) . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6' C7' 131.1(14) . . ?
C5 C6' H6'A 104.5 . . ?
C7' C6' H6'A 104.5 . . ?
C5 C6' H6'B 104.5 . . ?
C7' C6' H6'B 104.5 . . ?
H6'A C6' H6'B 105.6 . . ?
C6' C7' C8' 109.7(16) . . ?
C6' C7' H7'A 109.7 . . ?
C8' C7' H7'A 109.7 . . ?
C6' C7' H7'B 109.7 . . ?
C8' C7' H7'B 109.7 . . ?
H7'A C7' H7'B 108.2 . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C10 C9 N1 116.5(8) . . ?
C10 C9 H9A 108.2 . . ?
N1 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
N1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 111.0(9) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.0(9) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 113.3(8) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 107.5(10) . . ?
C13 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 C14 116.2(13) . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N2 C29 107.6(5) . . ?
C21 N2 C25 111.0(6) . . ?
C29 N2 C25 111.3(6) . . ?
C21 N2 C17 111.1(7) . . ?
C29 N2 C17 110.3(6) . . ?
C25 N2 C17 105.5(6) . . ?
C18 C17 N2 114.0(7) . . ?
C18 C17 H17A 108.7 . . ?
N2 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N2 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 120.7(11) . . ?
C19 C18 H18A 107.1 . . ?
C17 C18 H18A 107.1 . . ?
C19 C18 H18B 107.1 . . ?
C17 C18 H18B 107.1 . . ?
H18A C18 H18B 106.8 . . ?
C18 C19 C20 120.9(13) . . ?
C18 C19 H19A 107.1 . . ?
C20 C19 H19A 107.1 . . ?
C18 C19 H19B 107.1 . . ?
C20 C19 H19B 107.1 . . ?
H19A C19 H19B 106.8 . . ?
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 . . ?
C22 C21 N2 115.4(6) . . ?
C22 C21 H21A 108.4 . . ?
N2 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N2 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 110.4(6) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.4(7) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 114.2(6) . . ?
N2 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 111.3(7) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 113.6(9) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 116.3(6) . . ?
N2 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
N2 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 111.3(7) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 112.0(8) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 106.2 . . ?
H3WA O3W H3WB 101.0 . . ?
H4WA O4W H4WB 110.8 . . ?
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
Np1A O3A 1.809(5) . ?
Np1A O4A 1.819(5) . ?
Np1A O1A 2.375(5) . ?
Np1A O2A 2.400(5) . ?
Np1A N1A 2.599(6) . ?
Np1A N2A 2.626(7) . ?
Np1A N3A 2.636(6) . ?
O1A C7A 1.306(8) . ?
O2A C8A 1.289(9) . ?
N1A C1A 1.276(10) . ?
N1A C18A 1.474(10) . ?
N2A C14A 1.284(10) . ?
N2A C15A 1.479(10) . ?
N3A C17A 1.425(12) . ?
N3A C16A 1.478(12) . ?
N3A C19A 1.537(12) . ?
C1A C2A 1.432(11) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.394(10) . ?
C2A C7A 1.428(10) . ?
C3A C4A 1.371(12) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.399(12) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.379(11) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.401(10) . ?
C6A H6AA 0.9300 . ?
C8A C9A 1.421(10) . ?
C8A C13A 1.423(11) . ?
C9A C10A 1.371(12) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.385(13) . ?
C10A H10C 0.9300 . ?
C11A C12A 1.362(12) . ?
C11A H11C 0.9300 . ?
C12A C13A 1.409(11) . ?
C12A H12D 0.9300 . ?
C13A C14A 1.446(11) . ?
C14A H14C 0.9300 . ?
C15A C16A 1.424(14) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C17A C18A 1.652(17) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A H19C 0.9569 . ?
C19A H19D 0.9461 . ?
C19A H19E 0.9563 . ?
Np1B O3B 1.813(5) . ?
Np1B O4B 1.838(5) . ?
Np1B O1B 2.355(6) . ?
Np1B O2B 2.408(6) . ?
Np1B N1B 2.603(7) . ?
Np1B N3B 2.635(6) . ?
Np1B N2B 2.649(7) . ?
O1B C7B 1.279(12) . ?
O2B C8B 1.282(11) . ?
N1B C1B 1.275(10) . ?
N1B C18B 1.459(9) . ?
N2B C14B 1.286(10) . ?
N2B C15B 1.461(10) . ?
N3B C17B 1.474(9) . ?
N3B C19B 1.484(9) . ?
N3B C16B 1.486(9) . ?
C1B C2B 1.475(11) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.392(13) . ?
C2B C7B 1.431(14) . ?
C3B C4B 1.404(13) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.377(17) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.351(15) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.435(11) . ?
C6B H6BA 0.9300 . ?
C8B C13B 1.407(14) . ?
C8B C9B 1.427(12) . ?
C9B C10B 1.398(16) . ?
C9B H9BA 0.9300 . ?
C10B C11B 1.367(18) . ?
C10B H10D 0.9300 . ?
C11B C12B 1.378(15) . ?
C11B H11D 0.9300 . ?
C12B C13B 1.421(13) . ?
C12B H12E 0.9300 . ?
C13B C14B 1.454(12) . ?
C14B H14D 0.9300 . ?
C15B C16B 1.510(12) . ?
C15B H15E 0.9700 . ?
C15B H15F 0.9700 . ?
C16B H16F 0.9700 . ?
C16B H16G 0.9700 . ?
C17B C18B 1.528(11) . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B H19F 0.9600 . ?
C19B H19G 0.9600 . ?
C19B H19H 0.9600 . ?
N1 C13 1.495(12) . ?
N1 C1 1.523(13) . ?
N1 C9 1.526(13) . ?
N1 C5 1.532(11) . ?
C1 C2 1.525(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.521(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.449(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6' 1.456(15) . ?
C5 C6 1.456(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.549(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.55(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6' C7' 1.55(2) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' C8' 1.55(2) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9 C10 1.514(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.547(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.515(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.523(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.529(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.422(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C21 1.506(10) . ?
N2 C29 1.511(10) . ?
N2 C25 1.515(9) . ?
N2 C17 1.533(9) . ?
C17 C18 1.520(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.374(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.461(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.497(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.532(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.517(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.530(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.501(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.503(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.513(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.528(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.545(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O1W H1WA 0.9979 . ?
O1W H1WB 1.0037 . ?
O2W H2WA 0.8532 . ?
O2W H2WB 0.8632 . ?
O3W H3WA 0.9891 . ?
O3W H3WB 0.8796 . ?
O4W H4WA 0.8886 . ?
O4W H4WB 0.7896 . ?
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
C18A N1A C1A C2A 178.9(8) . . . . ?
Np1A N1A C1A C2A -14.1(12) . . . . ?
N1A C1A C2A C3A 173.4(8) . . . . ?
N1A C1A C2A C7A -9.5(13) . . . . ?
C7A C2A C3A C4A -1.6(12) . . . . ?
C1A C2A C3A C4A 175.7(8) . . . . ?
C2A C3A C4A C5A -0.4(14) . . . . ?
C3A C4A C5A C6A 1.1(14) . . . . ?
C4A C5A C6A C7A 0.4(13) . . . . ?
Np1A O1A C7A C6A -149.8(6) . . . . ?
Np1A O1A C7A C2A 33.7(11) . . . . ?
C5A C6A C7A O1A -179.1(8) . . . . ?
C5A C6A C7A C2A -2.4(11) . . . . ?
C3A C2A C7A O1A 179.5(7) . . . . ?
C1A C2A C7A O1A 2.4(12) . . . . ?
C3A C2A C7A C6A 2.9(10) . . . . ?
C1A C2A C7A C6A -174.2(7) . . . . ?
Np1A O2A C8A C9A 171.9(6) . . . . ?
Np1A O2A C8A C13A -9.1(13) . . . . ?
O2A C8A C9A C10A 178.9(8) . . . . ?
C13A C8A C9A C10A -0.1(12) . . . . ?
C8A C9A C10A C11A -0.3(14) . . . . ?
C9A C10A C11A C12A 0.5(14) . . . . ?
C10A C11A C12A C13A -0.3(14) . . . . ?
C11A C12A C13A C8A -0.1(13) . . . . ?
C11A C12A C13A C14A 179.1(8) . . . . ?
O2A C8A C13A C12A -178.7(7) . . . . ?
C9A C8A C13A C12A 0.3(11) . . . . ?
O2A C8A C13A C14A 2.2(12) . . . . ?
C9A C8A C13A C14A -178.8(7) . . . . ?
C15A N2A C14A C13A -179.3(8) . . . . ?
Np1A N2A C14A C13A 9.3(12) . . . . ?
C12A C13A C14A N2A 177.3(8) . . . . ?
C8A C13A C14A N2A -3.6(13) . . . . ?
C14A N2A C15A C16A -152.3(9) . . . . ?
Np1A N2A C15A C16A 20.4(11) . . . . ?
N2A C15A C16A N3A -49.9(13) . . . . ?
C17A N3A C16A C15A 168.3(9) . . . . ?
C19A N3A C16A C15A -69.5(10) . . . . ?
Np1A N3A C16A C15A 50.5(10) . . . . ?
C16A N3A C17A C18A -174.4(8) . . . . ?
C19A N3A C17A C18A 70.8(10) . . . . ?
Np1A N3A C17A C18A -58.3(9) . . . . ?
C1A N1A C18A C17A 127.6(9) . . . . ?
Np1A N1A C18A C17A -41.1(9) . . . . ?
N3A C17A C18A N1A 67.7(10) . . . . ?
C18B N1B C1B C2B -179.0(7) . . . . ?
Np1B N1B C1B C2B -15.5(12) . . . . ?
N1B C1B C2B C3B 175.9(8) . . . . ?
N1B C1B C2B C7B -3.4(13) . . . . ?
C7B C2B C3B C4B 0.4(13) . . . . ?
C1B C2B C3B C4B -178.9(8) . . . . ?
C2B C3B C4B C5B -0.8(15) . . . . ?
C3B C4B C5B C6B 0.9(16) . . . . ?
C4B C5B C6B C7B -0.5(16) . . . . ?
Np1B O1B C7B C2B 35.8(12) . . . . ?
Np1B O1B C7B C6B -147.2(6) . . . . ?
C3B C2B C7B O1B 177.1(8) . . . . ?
C1B C2B C7B O1B -3.6(12) . . . . ?
C3B C2B C7B C6B 0.0(11) . . . . ?
C1B C2B C7B C6B 179.2(7) . . . . ?
C5B C6B C7B O1B -177.2(9) . . . . ?
C5B C6B C7B C2B 0.1(13) . . . . ?
Np1B O2B C8B C13B 7.8(14) . . . . ?
Np1B O2B C8B C9B -173.6(6) . . . . ?
O2B C8B C9B C10B -177.3(8) . . . . ?
C13B C8B C9B C10B 1.3(13) . . . . ?
C8B C9B C10B C11B 0.5(15) . . . . ?
C9B C10B C11B C12B -1.9(16) . . . . ?
C10B C11B C12B C13B 1.5(14) . . . . ?
O2B C8B C13B C12B 176.9(7) . . . . ?
C9B C8B C13B C12B -1.8(11) . . . . ?
O2B C8B C13B C14B -6.9(12) . . . . ?
C9B C8B C13B C14B 174.4(7) . . . . ?
C11B C12B C13B C8B 0.4(12) . . . . ?
C11B C12B C13B C14B -176.1(8) . . . . ?
C15B N2B C14B C13B -174.1(7) . . . . ?
Np1B N2B C14B C13B 13.9(12) . . . . ?
C8B C13B C14B N2B -4.3(13) . . . . ?
C12B C13B C14B N2B 172.1(8) . . . . ?
C14B N2B C15B C16B -149.5(7) . . . . ?
Np1B N2B C15B C16B 23.6(8) . . . . ?
C17B N3B C16B C15B 173.4(6) . . . . ?
C19B N3B C16B C15B -65.9(8) . . . . ?
Np1B N3B C16B C15B 57.6(7) . . . . ?
N2B C15B C16B N3B -55.8(9) . . . . ?
C19B N3B C17B C18B 71.4(7) . . . . ?
C16B N3B C17B C18B -167.9(6) . . . . ?
Np1B N3B C17B C18B -52.4(7) . . . . ?
C1B N1B C18B C17B 131.0(7) . . . . ?
Np1B N1B C18B C17B -34.4(7) . . . . ?
N3B C17B C18B N1B 59.9(8) . . . . ?
C13 N1 C1 C2 -64.0(11) . . . . ?
C9 N1 C1 C2 174.5(8) . . . . ?
C5 N1 C1 C2 56.2(11) . . . . ?
N1 C1 C2 C3 -178.7(9) . . . . ?
C1 C2 C3 C4 168.5(11) . . . . ?
C13 N1 C5 C6' 178.3(11) . . . . ?
C1 N1 C5 C6' 53.8(13) . . . . ?
C9 N1 C5 C6' -61.8(12) . . . . ?
C13 N1 C5 C6 178.3(11) . . . . ?
C1 N1 C5 C6 53.8(13) . . . . ?
C9 N1 C5 C6 -61.8(12) . . . . ?
N1 C5 C6 C7 -173.6(12) . . . . ?
C5 C6 C7 C8 -175.7(14) . . . . ?
N1 C5 C6' C7' 156.0(16) . . . . ?
C5 C6' C7' C8' -77(3) . . . . ?
C13 N1 C9 C10 49.6(12) . . . . ?
C1 N1 C9 C10 173.4(8) . . . . ?
C5 N1 C9 C10 -68.2(10) . . . . ?
N1 C9 C10 C11 162.8(8) . . . . ?
C9 C10 C11 C12 172.4(9) . . . . ?
C1 N1 C13 C14 -61.7(15) . . . . ?
C9 N1 C13 C14 57.0(16) . . . . ?
C5 N1 C13 C14 176.5(12) . . . . ?
N1 C13 C14 C15 -170.7(13) . . . . ?
C13 C14 C15 C16 173.8(18) . . . . ?
C21 N2 C17 C18 57.3(11) . . . . ?
C29 N2 C17 C18 -62.0(11) . . . . ?
C25 N2 C17 C18 177.7(9) . . . . ?
N2 C17 C18 C19 -158.0(12) . . . . ?
C17 C18 C19 C20 -179.9(12) . . . . ?
C29 N2 C21 C22 179.7(6) . . . . ?
C25 N2 C21 C22 -58.3(8) . . . . ?
C17 N2 C21 C22 58.8(8) . . . . ?
N2 C21 C22 C23 -170.8(6) . . . . ?
C21 C22 C23 C24 177.4(7) . . . . ?
C21 N2 C25 C26 -60.7(9) . . . . ?
C29 N2 C25 C26 59.2(9) . . . . ?
C17 N2 C25 C26 178.9(7) . . . . ?
N2 C25 C26 C27 175.6(8) . . . . ?
C25 C26 C27 C28 179.3(9) . . . . ?
C21 N2 C29 C30 -176.0(6) . . . . ?
C25 N2 C29 C30 62.1(8) . . . . ?
C17 N2 C29 C30 -54.6(9) . . . . ?
N2 C29 C30 C31 -175.0(7) . . . . ?
C29 C30 C31 C32 -179.5(7) . . . . ?
