#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303838.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_4303838
loop_
_publ_author_name
'Hitomi Misaki'
'Hiroyuki Miyake'
'Satoshi Shinoda'
'Hiroshi Tsukube'
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Science
Osaka City University
3-3-138 Sugimoto, Sumiyoshi-ku, 
Osaka 558-8585, Japan
;
_publ_contact_author_name        'Prof. Hiroshi Tsukube'
_publ_section_title
;
Asymmetric Twisting and Chirality Probing Properties of Quadruple-Stranded
Helicates: Coordination Versatility and Chirality Response of Na+, Ca2+,
and La3+ Complexes with Octadentate Cyclen Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11921
_journal_page_last               11928
_journal_paper_doi               10.1021/ic901496s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H48 N8 Na, I'
_chemical_formula_sum            'C48 H48 I N8 Na'
_chemical_formula_weight         886.83
_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                93.659(7)
_cell_angle_beta                 105.762(7)
_cell_angle_gamma                96.167(7)
_cell_formula_units_Z            2
_cell_length_a                   10.493(3)
_cell_length_b                   13.368(4)
_cell_length_c                   15.286(5)
_cell_measurement_reflns_used    9333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0448
_cell_volume                     2041.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20391
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+2.8956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                8297
_reflns_number_total             9138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901496s_si_002_1.cif
_cod_data_source_block           '[Na(1)]I'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        2041.8(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4303838
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
Na1 Na 0.58717(10) 0.30050(7) 0.71797(6) 0.0176(2) Uani 1 1 d . . .
N1 N 0.44602(19) 0.26271(15) 0.55295(13) 0.0139(4) Uani 1 1 d . . .
C1 C 0.5056(2) 0.31815(19) 0.49088(16) 0.0170(5) Uani 1 1 d . . .
H1 H 0.4857 0.3888 0.4941 0.020 Uiso 1 1 calc R . .
H2 H 0.4633 0.2873 0.4276 0.020 Uiso 1 1 calc R . .
C2 C 0.6564(2) 0.31901(18) 0.51209(16) 0.0162(5) Uani 1 1 d . . .
H3 H 0.6758 0.2494 0.5001 0.019 Uiso 1 1 calc R . .
H4 H 0.6899 0.3618 0.4705 0.019 Uiso 1 1 calc R . .
N2 N 0.7285(2) 0.35727(15) 0.60741(14) 0.0147(4) Uani 1 1 d . . .
C3 C 0.7379(2) 0.46884(17) 0.62013(16) 0.0164(5) Uani 1 1 d . . .
H5 H 0.6536 0.4898 0.5832 0.020 Uiso 1 1 calc R . .
H6 H 0.8111 0.4988 0.5967 0.020 Uiso 1 1 calc R . .
C4 C 0.7630(2) 0.51108(18) 0.71891(17) 0.0177(5) Uani 1 1 d . . .
H7 H 0.8427 0.4849 0.7566 0.021 Uiso 1 1 calc R . .
H8 H 0.7837 0.5855 0.7230 0.021 Uiso 1 1 calc R . .
N3 N 0.6506(2) 0.48623(15) 0.75792(14) 0.0157(4) Uani 1 1 d . . .
C5 C 0.5382(2) 0.54112(18) 0.71693(17) 0.0169(5) Uani 1 1 d . . .
H9 H 0.5261 0.5385 0.6503 0.020 Uiso 1 1 calc R . .
H10 H 0.5612 0.6130 0.7420 0.020 Uiso 1 1 calc R . .
C6 C 0.4065(2) 0.50004(18) 0.73333(17) 0.0169(5) Uani 1 1 d . . .
H11 H 0.4177 0.5036 0.7999 0.020 Uiso 1 1 calc R . .
H12 H 0.3380 0.5434 0.7067 0.020 Uiso 1 1 calc R . .
N4 N 0.3587(2) 0.39437(15) 0.69330(13) 0.0147(4) Uani 1 1 d . . .
C7 C 0.3075(2) 0.39044(18) 0.59203(16) 0.0168(5) Uani 1 1 d . . .
H13 H 0.3626 0.4424 0.5700 0.020 Uiso 1 1 calc R . .
H14 H 0.2148 0.4070 0.5757 0.020 Uiso 1 1 calc R . .
C8 C 0.3096(2) 0.28779(18) 0.54397(17) 0.0168(5) Uani 1 1 d . . .
H15 H 0.2606 0.2352 0.5696 0.020 Uiso 1 1 calc R . .
H16 H 0.2621 0.2868 0.4783 0.020 Uiso 1 1 calc R . .
C9 C 0.4440(3) 0.15400(18) 0.53244(17) 0.0170(5) Uani 1 1 d . . .
H17 H 0.5338 0.1408 0.5293 0.020 Uiso 1 1 calc R . .
H18 H 0.3804 0.1322 0.4717 0.020 Uiso 1 1 calc R . .
C10 C 0.4045(2) 0.09136(18) 0.60241(16) 0.0151(5) Uani 1 1 d . . .
N5 N 0.4464(2) 0.12934(15) 0.68894(14) 0.0150(4) Uani 1 1 d . . .
C11 C 0.4112(2) 0.07312(17) 0.75260(16) 0.0143(5) Uani 1 1 d . . .
C12 C 0.4567(2) 0.11247(18) 0.84498(17) 0.0171(5) Uani 1 1 d . . .
H19 H 0.5126 0.1754 0.8620 0.021 Uiso 1 1 calc R . .
C13 C 0.4200(3) 0.05986(19) 0.91046(18) 0.0204(5) Uani 1 1 d . . .
H20 H 0.4507 0.0869 0.9726 0.024 Uiso 1 1 calc R . .
C14 C 0.3375(3) -0.03374(19) 0.88656(18) 0.0215(5) Uani 1 1 d . . .
H21 H 0.3118 -0.0686 0.9326 0.026 Uiso 1 1 calc R . .
C15 C 0.2942(3) -0.07482(19) 0.79768(18) 0.0204(5) Uani 1 1 d . . .
H22 H 0.2391 -0.1382 0.7822 0.024 Uiso 1 1 calc R . .
C16 C 0.3315(2) -0.02296(17) 0.72879(17) 0.0155(5) Uani 1 1 d . . .
C17 C 0.2931(2) -0.06197(18) 0.63574(17) 0.0176(5) Uani 1 1 d . . .
H23 H 0.2426 -0.1269 0.6169 0.021 Uiso 1 1 calc R . .
C18 C 0.3296(2) -0.00480(18) 0.57346(17) 0.0165(5) Uani 1 1 d . . .
H24 H 0.3047 -0.0298 0.5108 0.020 Uiso 1 1 calc R . .
C19 C 0.8645(2) 0.33043(19) 0.62706(18) 0.0190(5) Uani 1 1 d . . .
H25 H 0.9173 0.3647 0.6874 0.023 Uiso 1 1 calc R . .
H26 H 0.9061 0.3566 0.5807 0.023 Uiso 1 1 calc R . .
C20 C 0.8731(2) 0.21796(18) 0.62782(16) 0.0158(5) Uani 1 1 d . . .
N6 N 0.7974(2) 0.16305(15) 0.66802(14) 0.0167(4) Uani 1 1 d . . .
C21 C 0.8160(2) 0.06298(18) 0.67493(16) 0.0171(5) Uani 1 1 d . . .
C22 C 0.7309(3) 0.00149(19) 0.71321(17) 0.0196(5) Uani 1 1 d . . .
H27 H 0.6622 0.0292 0.7325 0.024 Uiso 1 1 calc R . .
C23 C 0.7476(3) -0.0982(2) 0.72247(17) 0.0224(5) Uani 1 1 d . . .
H28 H 0.6897 -0.1390 0.7479 0.027 Uiso 1 1 calc R . .
C24 C 0.8493(3) -0.1407(2) 0.69485(18) 0.0245(6) Uani 1 1 d . . .
H29 H 0.8609 -0.2093 0.7032 0.029 Uiso 1 1 calc R . .
C25 C 0.9310(3) -0.0836(2) 0.65618(18) 0.0225(5) Uani 1 1 d . . .
H30 H 0.9982 -0.1130 0.6364 0.027 Uiso 1 1 calc R . .
C26 C 0.9164(2) 0.01951(19) 0.64530(17) 0.0185(5) Uani 1 1 d . . .
C27 C 0.9926(2) 0.0810(2) 0.60054(17) 0.0203(5) Uani 1 1 d . . .
H31 H 1.0597 0.0547 0.5783 0.024 Uiso 1 1 calc R . .
C28 C 0.9686(2) 0.17811(19) 0.58981(17) 0.0187(5) Uani 1 1 d . . .
H32 H 1.0155 0.2191 0.5571 0.022 Uiso 1 1 calc R . .
C29 C 0.6959(3) 0.51534(18) 0.85637(17) 0.0182(5) Uani 1 1 d . . .
H33 H 0.6168 0.5256 0.8777 0.022 Uiso 1 1 calc R . .
H34 H 0.7534 0.5812 0.8672 0.022 Uiso 1 1 calc R . .
C30 C 0.7719(2) 0.44218(18) 0.91407(16) 0.0160(5) Uani 1 1 d . . .
N7 N 0.7662(2) 0.34827(15) 0.88051(14) 0.0164(4) Uani 1 1 d . . .
C31 C 0.8270(2) 0.28192(19) 0.93883(17) 0.0171(5) Uani 1 1 d . . .
C32 C 0.8212(2) 0.18090(19) 0.90378(18) 0.0195(5) Uani 1 1 d . . .
H35 H 0.7800 0.1611 0.8407 0.023 Uiso 1 1 calc R . .
C33 C 0.8746(3) 0.1109(2) 0.96020(19) 0.0226(5) Uani 1 1 d . . .
H36 H 0.8699 0.0429 0.9359 0.027 Uiso 1 1 calc R . .
C34 C 0.9364(3) 0.1390(2) 1.05381(19) 0.0243(6) Uani 1 1 d . . .
H37 H 0.9726 0.0899 1.0922 0.029 Uiso 1 1 calc R . .
C35 C 0.9446(3) 0.2363(2) 1.08964(19) 0.0238(6) Uani 1 1 d . . .
H38 H 0.9865 0.2546 1.1528 0.029 Uiso 1 1 calc R . .
C36 C 0.8908(2) 0.3103(2) 1.03312(17) 0.0191(5) Uani 1 1 d . . .
C37 C 0.8940(3) 0.4121(2) 1.06623(17) 0.0218(5) Uani 1 1 d . . .
H39 H 0.9353 0.4345 1.1288 0.026 Uiso 1 1 calc R . .
C38 C 0.8373(2) 0.4775(2) 1.00732(17) 0.0200(5) Uani 1 1 d . . .
H40 H 0.8412 0.5465 1.0282 0.024 Uiso 1 1 calc R . .
C39 C 0.2454(2) 0.3557(2) 0.72620(17) 0.0194(5) Uani 1 1 d . . .
H41 H 0.1963 0.2958 0.6844 0.023 Uiso 1 1 calc R . .
H42 H 0.1843 0.4079 0.7204 0.023 Uiso 1 1 calc R . .
C40 C 0.2739(2) 0.32594(18) 0.82231(16) 0.0164(5) Uani 1 1 d . . .
N8 N 0.3932(2) 0.34853(15) 0.88084(14) 0.0162(4) Uani 1 1 d . . .
C41 C 0.4117(3) 0.31436(18) 0.96606(16) 0.0170(5) Uani 1 1 d . . .
C42 C 0.5413(3) 0.33339(19) 1.02815(17) 0.0189(5) Uani 1 1 d . . .
H43 H 0.6103 0.3734 1.0120 0.023 Uiso 1 1 calc R . .
C43 C 0.5683(3) 0.2951(2) 1.11087(18) 0.0214(5) Uani 1 1 d . . .
H44 H 0.6559 0.3079 1.1515 0.026 Uiso 1 1 calc R . .
C44 C 0.4664(3) 0.23624(19) 1.13634(18) 0.0208(5) Uani 1 1 d . . .
H45 H 0.4863 0.2085 1.1935 0.025 Uiso 1 1 calc R . .
C45 C 0.3392(3) 0.2190(2) 1.07894(18) 0.0217(5) Uani 1 1 d . . .
H46 H 0.2706 0.1813 1.0973 0.026 Uiso 1 1 calc R . .
C46 C 0.3094(2) 0.25725(18) 0.99232(17) 0.0175(5) Uani 1 1 d . . .
C47 C 0.1815(3) 0.2377(2) 0.92818(18) 0.0216(5) Uani 1 1 d . . .
H47 H 0.1088 0.2014 0.9435 0.026 Uiso 1 1 calc R . .
C48 C 0.1646(3) 0.2716(2) 0.84453(18) 0.0210(5) Uani 1 1 d . . .
H48 H 0.0796 0.2591 0.8007 0.025 Uiso 1 1 calc R . .
I1 I 1.077823(17) 0.656812(12) 0.649815(12) 0.02128(6) Uani 1 1 d . . .
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N3 Na1 N5 159.15(8) . . ?
N3 Na1 N1 110.60(7) . . ?
N5 Na1 N1 67.65(7) . . ?
N3 Na1 N2 75.08(7) . . ?
N5 Na1 N2 120.90(7) . . ?
N1 Na1 N2 69.98(7) . . ?
N3 Na1 N7 66.72(7) . . ?
N5 Na1 N7 118.02(7) . . ?
N1 Na1 N7 171.23(7) . . ?
N2 Na1 N7 101.29(7) . . ?
N3 Na1 N4 70.41(7) . . ?
N5 Na1 N4 90.11(7) . . ?
N1 Na1 N4 70.65(7) . . ?
N2 Na1 N4 112.30(7) . . ?
N7 Na1 N4 114.80(7) . . ?
C9 N1 C1 109.56(19) . . ?
C9 N1 C8 110.73(18) . . ?
C1 N1 C8 110.07(19) . . ?
C9 N1 Na1 104.63(14) . . ?
C1 N1 Na1 111.71(14) . . ?
C8 N1 Na1 110.03(14) . . ?
N1 C1 C2 113.77(19) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
N1 C1 H2 108.8 . . ?
C2 C1 H2 108.8 . . ?
H1 C1 H2 107.7 . . ?
N2 C2 C1 113.13(19) . . ?
N2 C2 H3 109.0 . . ?
C1 C2 H3 109.0 . . ?
N2 C2 H4 109.0 . . ?
C1 C2 H4 109.0 . . ?
H3 C2 H4 107.8 . . ?
C19 N2 C2 108.41(19) . . ?
C19 N2 C3 107.98(18) . . ?
C2 N2 C3 110.61(18) . . ?
C19 N2 Na1 117.15(15) . . ?
C2 N2 Na1 110.32(14) . . ?
C3 N2 Na1 102.16(14) . . ?
N2 C3 C4 113.80(19) . . ?
N2 C3 H5 108.8 . . ?
C4 C3 H5 108.8 . . ?
N2 C3 H6 108.8 . . ?
C4 C3 H6 108.8 . . ?
H5 C3 H6 107.7 . . ?
N3 C4 C3 114.6(2) . . ?
N3 C4 H7 108.6 . . ?
C3 C4 H7 108.6 . . ?
N3 C4 H8 108.6 . . ?
C3 C4 H8 108.6 . . ?
H7 C4 H8 107.6 . . ?
C29 N3 C5 108.93(19) . . ?
C29 N3 C4 108.80(19) . . ?
C5 N3 C4 110.88(19) . . ?
C29 N3 Na1 113.31(14) . . ?
C5 N3 Na1 110.68(14) . . ?
C4 N3 Na1 104.17(14) . . ?
N3 C5 C6 114.28(19) . . ?
N3 C5 H9 108.7 . . ?
C6 C5 H9 108.7 . . ?
N3 C5 H10 108.7 . . ?
C6 C5 H10 108.7 . . ?
H9 C5 H10 107.6 . . ?
N4 C6 C5 113.1(2) . . ?
N4 C6 H11 109.0 . . ?
C5 C6 H11 109.0 . . ?
N4 C6 H12 109.0 . . ?
C5 C6 H12 109.0 . . ?
H11 C6 H12 107.8 . . ?
C39 N4 C6 108.98(19) . . ?
C39 N4 C7 106.59(19) . . ?
C6 N4 C7 110.29(18) . . ?
C39 N4 Na1 122.55(15) . . ?
C6 N4 Na1 105.11(14) . . ?
C7 N4 Na1 102.93(14) . . ?
N4 C7 C8 112.9(2) . . ?
N4 C7 H13 109.0 . . ?
C8 C7 H13 109.0 . . ?
N4 C7 H14 109.0 . . ?
C8 C7 H14 109.0 . . ?
H13 C7 H14 107.8 . . ?
N1 C8 C7 113.16(19) . . ?
N1 C8 H15 108.9 . . ?
C7 C8 H15 108.9 . . ?
N1 C8 H16 108.9 . . ?
C7 C8 H16 108.9 . . ?
H15 C8 H16 107.8 . . ?
N1 C9 C10 113.3(2) . . ?
N1 C9 H17 108.9 . . ?
C10 C9 H17 108.9 . . ?
N1 C9 H18 108.9 . . ?
C10 C9 H18 108.9 . . ?
H17 C9 H18 107.7 . . ?
N5 C10 C18 123.2(2) . . ?
N5 C10 C9 117.5(2) . . ?
C18 C10 C9 119.2(2) . . ?
C10 N5 C11 117.9(2) . . ?
C10 N5 Na1 115.05(15) . . ?
C11 N5 Na1 127.07(15) . . ?
N5 C11 C12 118.2(2) . . ?
N5 C11 C16 122.5(2) . . ?
C12 C11 C16 119.2(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H19 120.0 . . ?
C11 C12 H19 120.0 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H20 119.6 . . ?
C14 C13 H20 119.6 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H21 119.7 . . ?
C13 C14 H21 119.7 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H22 120.0 . . ?
C16 C15 H22 120.0 . . ?
C15 C16 C17 123.1(2) . . ?
C15 C16 C11 119.4(2) . . ?
C17 C16 C11 117.5(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H23 120.5 . . ?
C16 C17 H23 120.5 . . ?
C17 C18 C10 119.9(2) . . ?
C17 C18 H24 120.1 . . ?
C10 C18 H24 120.1 . . ?
N2 C19 C20 114.5(2) . . ?
N2 C19 H25 108.6 . . ?
C20 C19 H25 108.6 . . ?
N2 C19 H26 108.6 . . ?
C20 C19 H26 108.6 . . ?
H25 C19 H26 107.6 . . ?
N6 C20 C28 123.2(2) . . ?
N6 C20 C19 118.8(2) . . ?
C28 C20 C19 117.9(2) . . ?
C20 N6 C21 117.5(2) . . ?
N6 C21 C22 118.4(2) . . ?
N6 C21 C26 122.7(2) . . ?
C22 C21 C26 118.9(2) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H27 120.0 . . ?
C21 C22 H27 120.0 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H28 119.5 . . ?
C24 C23 H28 119.5 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H29 120.0 . . ?
C23 C24 H29 120.0 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H30 119.8 . . ?
C26 C25 H30 119.8 . . ?
C27 C26 C25 123.0(2) . . ?
C27 C26 C21 117.4(2) . . ?
C25 C26 C21 119.5(2) . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H31 120.4 . . ?
C26 C27 H31 120.4 . . ?
C27 C28 C20 119.6(2) . . ?
C27 C28 H32 120.2 . . ?
C20 C28 H32 120.2 . . ?
N3 C29 C30 116.3(2) . . ?
N3 C29 H33 108.2 . . ?
C30 C29 H33 108.2 . . ?
N3 C29 H34 108.2 . . ?
C30 C29 H34 108.2 . . ?
H33 C29 H34 107.4 . . ?
N7 C30 C38 122.9(2) . . ?
N7 C30 C29 120.1(2) . . ?
C38 C30 C29 116.6(2) . . ?
C30 N7 C31 117.8(2) . . ?
C30 N7 Na1 113.70(16) . . ?
C31 N7 Na1 126.75(16) . . ?
N7 C31 C32 118.3(2) . . ?
N7 C31 C36 122.8(2) . . ?
C32 C31 C36 118.9(2) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H35 119.8 . . ?
C31 C32 H35 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H36 119.7 . . ?
C34 C33 H36 119.7 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H37 119.8 . . ?
C33 C34 H37 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H38 119.8 . . ?
C36 C35 H38 119.8 . . ?
C37 C36 C35 123.2(2) . . ?
C37 C36 C31 117.4(2) . . ?
C35 C36 C31 119.4(2) . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 H39 120.4 . . ?
C36 C37 H39 120.4 . . ?
C37 C38 C30 119.9(2) . . ?
C37 C38 H40 120.1 . . ?
C30 C38 H40 120.1 . . ?
N4 C39 C40 118.3(2) . . ?
N4 C39 H41 107.7 . . ?
C40 C39 H41 107.7 . . ?
N4 C39 H42 107.7 . . ?
C40 C39 H42 107.7 . . ?
H41 C39 H42 107.1 . . ?
N8 C40 C48 122.9(2) . . ?
N8 C40 C39 121.4(2) . . ?
C48 C40 C39 115.6(2) . . ?
C40 N8 C41 117.4(2) . . ?
N8 C41 C46 123.0(2) . . ?
N8 C41 C42 118.1(2) . . ?
C46 C41 C42 118.8(2) . . ?
C43 C42 C41 120.9(2) . . ?
C43 C42 H43 119.6 . . ?
C41 C42 H43 119.6 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 H44 119.9 . . ?
C44 C43 H44 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H45 119.9 . . ?
C43 C44 H45 119.9 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H46 119.8 . . ?
C46 C45 H46 119.8 . . ?
C41 C46 C45 119.4(2) . . ?
C41 C46 C47 117.6(2) . . ?
C45 C46 C47 123.0(2) . . ?
C48 C47 C46 118.8(2) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C40 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C40 C48 H48 119.9 . . ?
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
Na1 N3 2.492(2) . ?
Na1 N5 2.530(2) . ?
Na1 N1 2.541(2) . ?
Na1 N2 2.630(2) . ?
Na1 N7 2.667(2) . ?
Na1 N4 2.771(2) . ?
N1 C9 1.464(3) . ?
N1 C1 1.467(3) . ?
N1 C8 1.478(3) . ?
C1 C2 1.524(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 N2 1.476(3) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
N2 C19 1.465(3) . ?
N2 C3 1.481(3) . ?
C3 C4 1.520(3) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 N3 1.477(3) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
N3 C29 1.462(3) . ?
N3 C5 1.472(3) . ?
C5 C6 1.521(3) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 N4 1.481(3) . ?
C6 H11 0.9900 . ?
C6 H12 0.9900 . ?
N4 C39 1.470(3) . ?
N4 C7 1.490(3) . ?
C7 C8 1.520(3) . ?
C7 H13 0.9900 . ?
C7 H14 0.9900 . ?
C8 H15 0.9900 . ?
C8 H16 0.9900 . ?
C9 C10 1.516(3) . ?
C9 H17 0.9900 . ?
C9 H18 0.9900 . ?
C10 N5 1.323(3) . ?
C10 C18 1.410(3) . ?
N5 C11 1.370(3) . ?
C11 C12 1.408(3) . ?
C11 C16 1.423(3) . ?
C12 C13 1.373(3) . ?
C12 H19 0.9500 . ?
C13 C14 1.409(4) . ?
C13 H20 0.9500 . ?
C14 C15 1.367(4) . ?
C14 H21 0.9500 . ?
C15 C16 1.415(3) . ?
C15 H22 0.9500 . ?
C16 C17 1.416(3) . ?
C17 C18 1.366(4) . ?
C17 H23 0.9500 . ?
C18 H24 0.9500 . ?
C19 C20 1.516(3) . ?
C19 H25 0.9900 . ?
C19 H26 0.9900 . ?
C20 N6 1.321(3) . ?
C20 C28 1.420(3) . ?
N6 C21 1.379(3) . ?
C21 C22 1.415(4) . ?
C21 C26 1.418(3) . ?
C22 C23 1.373(4) . ?
C22 H27 0.9500 . ?
C23 C24 1.409(4) . ?
C23 H28 0.9500 . ?
C24 C25 1.364(4) . ?
C24 H29 0.9500 . ?
C25 C26 1.418(4) . ?
C25 H30 0.9500 . ?
C26 C27 1.418(4) . ?
C27 C28 1.360(4) . ?
C27 H31 0.9500 . ?
C28 H32 0.9500 . ?
C29 C30 1.505(3) . ?
C29 H33 0.9900 . ?
C29 H34 0.9900 . ?
C30 N7 1.314(3) . ?
C30 C38 1.428(3) . ?
N7 C31 1.379(3) . ?
C31 C32 1.410(4) . ?
C31 C36 1.422(3) . ?
C32 C33 1.374(4) . ?
C32 H35 0.9500 . ?
C33 C34 1.409(4) . ?
C33 H36 0.9500 . ?
C34 C35 1.364(4) . ?
C34 H37 0.9500 . ?
C35 C36 1.417(4) . ?
C35 H38 0.9500 . ?
C36 C37 1.415(4) . ?
C37 C38 1.360(4) . ?
C37 H39 0.9500 . ?
C38 H40 0.9500 . ?
C39 C40 1.506(3) . ?
C39 H41 0.9900 . ?
C39 H42 0.9900 . ?
C40 N8 1.318(3) . ?
C40 C48 1.421(3) . ?
N8 C41 1.379(3) . ?
C41 C46 1.412(3) . ?
C41 C42 1.417(4) . ?
C42 C43 1.364(4) . ?
C42 H43 0.9500 . ?
C43 C44 1.413(4) . ?
C43 H44 0.9500 . ?
C44 C45 1.370(4) . ?
C44 H45 0.9500 . ?
C45 C46 1.417(4) . ?
C45 H46 0.9500 . ?
C46 C47 1.417(4) . ?
C47 C48 1.357(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
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
N3 Na1 N1 C9 166.57(14) . . . . ?
N5 Na1 N1 C9 -35.78(14) . . . . ?
N2 Na1 N1 C9 102.02(15) . . . . ?
N4 Na1 N1 C9 -134.20(15) . . . . ?
N3 Na1 N1 C1 48.13(17) . . . . ?
N5 Na1 N1 C1 -154.22(17) . . . . ?
N2 Na1 N1 C1 -16.42(14) . . . . ?
N4 Na1 N1 C1 107.36(16) . . . . ?
N3 Na1 N1 C8 -74.45(16) . . . . ?
N5 Na1 N1 C8 83.20(15) . . . . ?
N2 Na1 N1 C8 -139.00(16) . . . . ?
N4 Na1 N1 C8 -15.22(14) . . . . ?
C9 N1 C1 C2 -73.0(2) . . . . ?
C8 N1 C1 C2 165.03(19) . . . . ?
Na1 N1 C1 C2 42.5(2) . . . . ?
N1 C1 C2 N2 -54.6(3) . . . . ?
C1 C2 N2 C19 165.31(19) . . . . ?
C1 C2 N2 C3 -76.5(2) . . . . ?
C1 C2 N2 Na1 35.8(2) . . . . ?
N3 Na1 N2 C19 106.01(17) . . . . ?
N5 Na1 N2 C19 -88.61(17) . . . . ?
N1 Na1 N2 C19 -135.00(17) . . . . ?
N7 Na1 N2 C19 44.07(17) . . . . ?
N4 Na1 N2 C19 167.04(15) . . . . ?
N3 Na1 N2 C2 -129.35(15) . . . . ?
N5 Na1 N2 C2 36.03(17) . . . . ?
N1 Na1 N2 C2 -10.37(14) . . . . ?
N7 Na1 N2 C2 168.71(14) . . . . ?
N4 Na1 N2 C2 -68.32(16) . . . . ?
N3 Na1 N2 C3 -11.72(13) . . . . ?
N5 Na1 N2 C3 153.66(13) . . . . ?
N1 Na1 N2 C3 107.26(14) . . . . ?
N7 Na1 N2 C3 -73.67(14) . . . . ?
N4 Na1 N2 C3 49.31(15) . . . . ?
C19 N2 C3 C4 -82.7(2) . . . . ?
C2 N2 C3 C4 158.8(2) . . . . ?
Na1 N2 C3 C4 41.4(2) . . . . ?
N2 C3 C4 N3 -68.2(3) . . . . ?
C3 C4 N3 C29 170.02(19) . . . . ?
C3 C4 N3 C5 -70.2(3) . . . . ?
C3 C4 N3 Na1 48.9(2) . . . . ?
N5 Na1 N3 C29 81.5(3) . . . . ?
N1 Na1 N3 C29 162.62(15) . . . . ?
N2 Na1 N3 C29 -135.98(17) . . . . ?
N7 Na1 N3 C29 -26.39(15) . . . . ?
N4 Na1 N3 C29 103.24(17) . . . . ?
N5 Na1 N3 C5 -41.2(3) . . . . ?
N1 Na1 N3 C5 39.92(17) . . . . ?
N2 Na1 N3 C5 101.32(16) . . . . ?
N7 Na1 N3 C5 -149.09(16) . . . . ?
N4 Na1 N3 C5 -19.46(14) . . . . ?
N5 Na1 N3 C4 -160.4(2) . . . . ?
N1 Na1 N3 C4 -79.31(16) . . . . ?
N2 Na1 N3 C4 -17.90(14) . . . . ?
N7 Na1 N3 C4 91.69(15) . . . . ?
N4 Na1 N3 C4 -138.68(16) . . . . ?
C29 N3 C5 C6 -75.9(2) . . . . ?
C4 N3 C5 C6 164.4(2) . . . . ?
Na1 N3 C5 C6 49.3(2) . . . . ?
N3 C5 C6 N4 -61.9(3) . . . . ?
C5 C6 N4 C39 170.0(2) . . . . ?
C5 C6 N4 C7 -73.3(2) . . . . ?
C5 C6 N4 Na1 37.0(2) . . . . ?
N3 Na1 N4 C39 -134.23(18) . . . . ?
N5 Na1 N4 C39 38.20(18) . . . . ?
N1 Na1 N4 C39 104.39(18) . . . . ?
N2 Na1 N4 C39 161.97(16) . . . . ?
N7 Na1 N4 C39 -83.03(18) . . . . ?
N3 Na1 N4 C6 -9.34(14) . . . . ?
N5 Na1 N4 C6 163.08(14) . . . . ?
N1 Na1 N4 C6 -130.72(15) . . . . ?
N2 Na1 N4 C6 -73.15(15) . . . . ?
N7 Na1 N4 C6 41.86(16) . . . . ?
N3 Na1 N4 C7 106.16(14) . . . . ?
N5 Na1 N4 C7 -81.42(14) . . . . ?
N1 Na1 N4 C7 -15.23(13) . . . . ?
N2 Na1 N4 C7 42.35(15) . . . . ?
N7 Na1 N4 C7 157.35(13) . . . . ?
C39 N4 C7 C8 -85.1(2) . . . . ?
C6 N4 C7 C8 156.8(2) . . . . ?
Na1 N4 C7 C8 45.0(2) . . . . ?
C9 N1 C8 C7 161.77(19) . . . . ?
C1 N1 C8 C7 -76.9(2) . . . . ?
Na1 N1 C8 C7 46.6(2) . . . . ?
N4 C7 C8 N1 -67.2(3) . . . . ?
C1 N1 C9 C10 170.88(19) . . . . ?
C8 N1 C9 C10 -67.5(3) . . . . ?
Na1 N1 C9 C10 51.0(2) . . . . ?
N1 C9 C10 N5 -36.5(3) . . . . ?
N1 C9 C10 C18 145.5(2) . . . . ?
C18 C10 N5 C11 -2.1(3) . . . . ?
C9 C10 N5 C11 -179.9(2) . . . . ?
C18 C10 N5 Na1 177.35(18) . . . . ?
C9 C10 N5 Na1 -0.5(3) . . . . ?
N3 Na1 N5 C10 109.8(2) . . . . ?
N1 Na1 N5 C10 20.44(16) . . . . ?
N2 Na1 N5 C10 -26.92(19) . . . . ?
N7 Na1 N5 C10 -152.16(16) . . . . ?
N4 Na1 N5 C10 89.40(17) . . . . ?
N3 Na1 N5 C11 -70.8(3) . . . . ?
N1 Na1 N5 C11 -160.2(2) . . . . ?
N2 Na1 N5 C11 152.44(18) . . . . ?
N7 Na1 N5 C11 27.2(2) . . . . ?
N4 Na1 N5 C11 -91.23(19) . . . . ?
C10 N5 C11 C12 179.3(2) . . . . ?
Na1 N5 C11 C12 0.0(3) . . . . ?
C10 N5 C11 C16 -0.5(3) . . . . ?
Na1 N5 C11 C16 -179.80(17) . . . . ?
N5 C11 C12 C13 177.9(2) . . . . ?
C16 C11 C12 C13 -2.3(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 178.5(2) . . . . ?
C14 C15 C16 C11 -1.7(4) . . . . ?
N5 C11 C16 C15 -177.2(2) . . . . ?
C12 C11 C16 C15 3.0(3) . . . . ?
N5 C11 C16 C17 2.6(3) . . . . ?
C12 C11 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
C11 C16 C17 C18 -2.3(3) . . . . ?
C16 C17 C18 C10 0.0(4) . . . . ?
N5 C10 C18 C17 2.4(4) . . . . ?
C9 C10 C18 C17 -179.8(2) . . . . ?
C2 N2 C19 C20 -66.9(3) . . . . ?
C3 N2 C19 C20 173.2(2) . . . . ?
Na1 N2 C19 C20 58.7(2) . . . . ?
N2 C19 C20 N6 -42.6(3) . . . . ?
N2 C19 C20 C28 141.2(2) . . . . ?
C28 C20 N6 C21 1.8(3) . . . . ?
C19 C20 N6 C21 -174.3(2) . . . . ?
C20 N6 C21 C22 -176.6(2) . . . . ?
C20 N6 C21 C26 3.4(3) . . . . ?
N6 C21 C22 C23 -179.0(2) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C27 -175.9(2) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
N6 C21 C26 C27 -5.0(3) . . . . ?
C22 C21 C26 C27 175.0(2) . . . . ?
N6 C21 C26 C25 178.8(2) . . . . ?
C22 C21 C26 C25 -1.2(3) . . . . ?
C25 C26 C27 C28 177.4(2) . . . . ?
C21 C26 C27 C28 1.4(3) . . . . ?
C26 C27 C28 C20 3.4(4) . . . . ?
N6 C20 C28 C27 -5.3(4) . . . . ?
C19 C20 C28 C27 170.8(2) . . . . ?
C5 N3 C29 C30 157.9(2) . . . . ?
C4 N3 C29 C30 -81.1(3) . . . . ?
Na1 N3 C29 C30 34.3(3) . . . . ?
N3 C29 C30 N7 -17.0(3) . . . . ?
N3 C29 C30 C38 168.9(2) . . . . ?
C38 C30 N7 C31 -0.2(3) . . . . ?
C29 C30 N7 C31 -173.9(2) . . . . ?
C38 C30 N7 Na1 165.57(19) . . . . ?
C29 C30 N7 Na1 -8.1(3) . . . . ?
N3 Na1 N7 C30 18.62(16) . . . . ?
N5 Na1 N7 C30 -138.81(16) . . . . ?
N2 Na1 N7 C30 86.80(17) . . . . ?
N4 Na1 N7 C30 -34.44(18) . . . . ?
N3 Na1 N7 C31 -177.1(2) . . . . ?
N5 Na1 N7 C31 25.5(2) . . . . ?
N2 Na1 N7 C31 -108.91(19) . . . . ?
N4 Na1 N7 C31 129.85(18) . . . . ?
C30 N7 C31 C32 179.8(2) . . . . ?
Na1 N7 C31 C32 16.0(3) . . . . ?
C30 N7 C31 C36 2.1(3) . . . . ?
Na1 N7 C31 C36 -161.63(17) . . . . ?
N7 C31 C32 C33 -176.8(2) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C37 178.9(2) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
N7 C31 C36 C37 -1.9(3) . . . . ?
C32 C31 C36 C37 -179.5(2) . . . . ?
N7 C31 C36 C35 176.5(2) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C35 C36 C37 C38 -178.6(2) . . . . ?
C31 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C30 2.0(4) . . . . ?
N7 C30 C38 C37 -1.8(4) . . . . ?
C29 C30 C38 C37 172.0(2) . . . . ?
C6 N4 C39 C40 -76.3(3) . . . . ?
C7 N4 C39 C40 164.7(2) . . . . ?
Na1 N4 C39 C40 46.9(3) . . . . ?
N4 C39 C40 N8 10.8(4) . . . . ?
N4 C39 C40 C48 -168.5(2) . . . . ?
C48 C40 N8 C41 2.1(4) . . . . ?
C39 C40 N8 C41 -177.2(2) . . . . ?
C40 N8 C41 C46 0.0(4) . . . . ?
C40 N8 C41 C42 176.7(2) . . . . ?
N8 C41 C42 C43 -175.1(2) . . . . ?
C46 C41 C42 C43 1.8(4) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C43 C44 C45 C46 2.0(4) . . . . ?
N8 C41 C46 C45 175.6(2) . . . . ?
C42 C41 C46 C45 -1.1(4) . . . . ?
N8 C41 C46 C47 -2.0(4) . . . . ?
C42 C41 C46 C47 -178.8(2) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
C44 C45 C46 C47 176.7(2) . . . . ?
C41 C46 C47 C48 2.0(4) . . . . ?
C45 C46 C47 C48 -175.5(3) . . . . ?
C46 C47 C48 C40 -0.1(4) . . . . ?
N8 C40 C48 C47 -2.1(4) . . . . ?
C39 C40 C48 C47 177.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336834
