#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/16/4301692.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_4301692
loop_
_publ_author_name
'Jhon A. Balanta-Díaz'
'Mónica Moya-Cabrera'
'Vojtech Jancik'
'Leslie W. Pineda-Cedeño'
'Rubén A. Toscano'
'Raymundo Cea-Olivares'
_publ_section_title
;
Structural Variety of Alkali Metal Compounds Containing P-E-M (E = S,
Se; M = Li, Na, K) Units Derived from Nitrogen Rich Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2518
_journal_page_last               2525
_journal_paper_doi               10.1021/ic801950q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C52 H40 K2 N6  P4 S4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C54 H44 K2 N6 O0.5 P4 S4'
_chemical_formula_weight         1115.27
_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                105.41(3)
_cell_angle_beta                 109.62(2)
_cell_angle_gamma                90.31(2)
_cell_formula_units_Z            2
_cell_length_a                   13.546(2)
_cell_length_b                   13.881(2)
_cell_length_c                   15.687(3)
_cell_measurement_reflns_used    5460
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.33
_cell_volume                     2663.9(9)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26380
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9412
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                6638
_reflns_number_total             9412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801950q_si_002_6.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C54 H44 K2 N6 O0.50 P4 S4'
_cod_database_code               4301692
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
K1 K 0.15988(7) 0.50715(7) 0.59539(6) 0.0366(2) Uani 1 1 d . . .
K2 K 0.34038(7) 0.45484(7) 0.41069(6) 0.0352(2) Uani 1 1 d . . .
P1 P -0.14875(7) 0.23350(7) 0.27760(6) 0.0231(2) Uani 1 1 d . . .
P2 P 0.11756(7) 0.17390(7) 0.21936(6) 0.0225(2) Uani 1 1 d . . .
P3 P 0.64067(7) 0.34619(7) 0.70612(7) 0.0235(2) Uani 1 1 d . . .
P4 P 0.36469(7) 0.29071(7) 0.73841(6) 0.0216(2) Uani 1 1 d . . .
S1 S -0.20465(8) 0.24819(8) 0.38003(7) 0.0306(2) Uani 1 1 d . . .
S2 S 0.04926(8) 0.17447(8) 0.08856(7) 0.0328(3) Uani 1 1 d . . .
S3 S 0.69796(8) 0.32009(8) 0.60355(7) 0.0329(3) Uani 1 1 d . . .
S4 S 0.42943(8) 0.32704(8) 0.87540(6) 0.0323(3) Uani 1 1 d . . .
N1 N 0.0052(2) 0.3806(2) 0.3851(2) 0.0265(7) Uani 1 1 d . . .
N2 N 0.1054(2) 0.4144(2) 0.4056(2) 0.0327(8) Uani 1 1 d . . .
N3 N 0.1515(2) 0.3475(2) 0.3572(2) 0.0299(8) Uani 1 1 d . . .
N4 N 0.4967(2) 0.4542(2) 0.6218(2) 0.0300(8) Uani 1 1 d . . .
N5 N 0.3979(2) 0.4779(2) 0.6037(2) 0.0348(8) Uani 1 1 d . . .
N6 N 0.3467(2) 0.4264(2) 0.6395(2) 0.0280(7) Uani 1 1 d . . .
C1 C -0.0144(3) 0.2893(3) 0.3201(2) 0.0213(8) Uani 1 1 d . . .
C2 C 0.0791(3) 0.2677(3) 0.3028(2) 0.0214(8) Uani 1 1 d . . .
C3 C -0.1590(3) 0.1046(3) 0.2082(3) 0.0271(9) Uani 1 1 d . . .
C4 C -0.1766(3) 0.0803(3) 0.1121(3) 0.0333(10) Uani 1 1 d . . .
H4A H -0.1807 0.1321 0.0821 0.040 Uiso 1 1 calc R . .
C5 C -0.1881(3) -0.0195(3) 0.0598(3) 0.0450(12) Uani 1 1 d . . .
H5A H -0.1997 -0.0361 -0.0058 0.054 Uiso 1 1 calc R . .
C6 C -0.1827(3) -0.0948(3) 0.1032(4) 0.0490(13) Uani 1 1 d . . .
H6A H -0.1910 -0.1632 0.0673 0.059 Uiso 1 1 calc R . .
C7 C -0.1652(3) -0.0711(3) 0.1985(4) 0.0471(12) Uani 1 1 d . . .
H7A H -0.1609 -0.1232 0.2281 0.057 Uiso 1 1 calc R . .
C8 C -0.1539(3) 0.0280(3) 0.2511(3) 0.0375(10) Uani 1 1 d . . .
H8A H -0.1427 0.0439 0.3166 0.045 Uiso 1 1 calc R . .
C9 C -0.2171(3) 0.3033(3) 0.1960(2) 0.0253(9) Uani 1 1 d . . .
C10 C -0.3208(3) 0.3202(3) 0.1851(3) 0.0384(10) Uani 1 1 d . . .
H10A H -0.3550 0.2951 0.2199 0.046 Uiso 1 1 calc R . .
C11 C -0.3749(3) 0.3735(3) 0.1237(3) 0.0441(11) Uani 1 1 d . . .
H11A H -0.4459 0.3850 0.1167 0.053 Uiso 1 1 calc R . .
C12 C -0.3258(4) 0.4098(3) 0.0732(3) 0.0417(11) Uani 1 1 d . . .
H12A H -0.3629 0.4463 0.0312 0.050 Uiso 1 1 calc R . .
C13 C -0.2224(3) 0.3931(3) 0.0834(3) 0.0363(10) Uani 1 1 d . . .
H13A H -0.1888 0.4179 0.0481 0.044 Uiso 1 1 calc R . .
C14 C -0.1681(3) 0.3406(3) 0.1449(3) 0.0309(9) Uani 1 1 d . . .
H14A H -0.0968 0.3299 0.1523 0.037 Uiso 1 1 calc R . .
C15 C 0.1021(3) 0.0545(3) 0.2412(3) 0.0279(9) Uani 1 1 d . . .
C16 C 0.0880(3) -0.0328(3) 0.1687(3) 0.0367(10) Uani 1 1 d . . .
H16A H 0.0782 -0.0289 0.1068 0.044 Uiso 1 1 calc R . .
C17 C 0.0883(3) -0.1254(3) 0.1857(4) 0.0505(13) Uani 1 1 d . . .
H17A H 0.0797 -0.1848 0.1357 0.061 Uiso 1 1 calc R . .
C18 C 0.1006(4) -0.1320(4) 0.2731(4) 0.0576(14) Uani 1 1 d . . .
H18A H 0.1007 -0.1962 0.2838 0.069 Uiso 1 1 calc R . .
C19 C 0.1130(3) -0.0469(4) 0.3470(4) 0.0544(14) Uani 1 1 d . . .
H19A H 0.1213 -0.0525 0.4080 0.065 Uiso 1 1 calc R . .
C20 C 0.1133(3) 0.0472(3) 0.3312(3) 0.0402(11) Uani 1 1 d . . .
H20A H 0.1211 0.1063 0.3813 0.048 Uiso 1 1 calc R . .
C21 C 0.2603(3) 0.2062(3) 0.2616(2) 0.0239(8) Uani 1 1 d . . .
C22 C 0.3052(3) 0.2409(3) 0.2068(3) 0.0391(11) Uani 1 1 d . . .
H22A H 0.2625 0.2454 0.1463 0.047 Uiso 1 1 calc R . .
C23 C 0.4125(3) 0.2693(4) 0.2401(3) 0.0556(14) Uani 1 1 d . . .
H23A H 0.4428 0.2926 0.2018 0.067 Uiso 1 1 calc R . .
C24 C 0.4761(3) 0.2642(3) 0.3277(3) 0.0437(11) Uani 1 1 d . . .
H24A H 0.5496 0.2845 0.3502 0.052 Uiso 1 1 calc R . .
C25 C 0.4316(3) 0.2292(3) 0.3827(3) 0.0341(10) Uani 1 1 d . . .
H25A H 0.4747 0.2246 0.4430 0.041 Uiso 1 1 calc R . .
C26 C 0.3243(3) 0.2010(3) 0.3499(3) 0.0297(9) Uani 1 1 d . . .
H26A H 0.2942 0.1778 0.3884 0.036 Uiso 1 1 calc R . .
C27 C 0.5100(3) 0.3857(3) 0.6715(2) 0.0217(8) Uani 1 1 d . . .
C28 C 0.4137(3) 0.3682(3) 0.6824(2) 0.0229(8) Uani 1 1 d . . .
C29 C 0.6420(3) 0.2382(3) 0.7512(3) 0.0246(8) Uani 1 1 d . . .
C30 C 0.6630(3) 0.2493(3) 0.8459(3) 0.0356(10) Uani 1 1 d . . .
H30A H 0.6742 0.3144 0.8890 0.043 Uiso 1 1 calc R . .
C31 C 0.6676(3) 0.1649(3) 0.8776(3) 0.0428(11) Uani 1 1 d . . .
H31A H 0.6820 0.1723 0.9427 0.051 Uiso 1 1 calc R . .
C32 C 0.6517(3) 0.0711(3) 0.8160(3) 0.0459(12) Uani 1 1 d . . .
H32A H 0.6553 0.0135 0.8383 0.055 Uiso 1 1 calc R . .
C33 C 0.6307(3) 0.0603(3) 0.7225(3) 0.0408(11) Uani 1 1 d . . .
H33A H 0.6187 -0.0051 0.6796 0.049 Uiso 1 1 calc R . .
C34 C 0.6269(3) 0.1431(3) 0.6899(3) 0.0329(10) Uani 1 1 d . . .
H34A H 0.6138 0.1349 0.6248 0.039 Uiso 1 1 calc R . .
C35 C 0.7160(3) 0.4501(3) 0.8070(3) 0.0261(9) Uani 1 1 d . . .
C36 C 0.6695(3) 0.5073(3) 0.8677(3) 0.0333(10) Uani 1 1 d . . .
H36A H 0.5963 0.4940 0.8550 0.040 Uiso 1 1 calc R . .
C37 C 0.7284(4) 0.5831(3) 0.9458(3) 0.0388(11) Uani 1 1 d . . .
H37A H 0.6962 0.6212 0.9872 0.047 Uiso 1 1 calc R . .
C38 C 0.8345(4) 0.6036(3) 0.9639(3) 0.0501(12) Uani 1 1 d . . .
H38A H 0.8752 0.6560 1.0177 0.060 Uiso 1 1 calc R . .
C39 C 0.8813(4) 0.5485(4) 0.9043(4) 0.0600(14) Uani 1 1 d . . .
H39A H 0.9542 0.5631 0.9164 0.072 Uiso 1 1 calc R . .
C40 C 0.8220(3) 0.4717(3) 0.8265(3) 0.0489(12) Uani 1 1 d . . .
H40A H 0.8549 0.4331 0.7859 0.059 Uiso 1 1 calc R . .
C41 C 0.3733(3) 0.1630(3) 0.6770(2) 0.0223(8) Uani 1 1 d . . .
C42 C 0.3746(3) 0.0880(3) 0.7205(3) 0.0294(9) Uani 1 1 d . . .
H42A H 0.3794 0.1048 0.7847 0.035 Uiso 1 1 calc R . .
C43 C 0.3691(3) -0.0116(3) 0.6703(3) 0.0398(11) Uani 1 1 d . . .
H43A H 0.3702 -0.0629 0.7004 0.048 Uiso 1 1 calc R . .
C44 C 0.3619(3) -0.0368(3) 0.5781(3) 0.0420(11) Uani 1 1 d . . .
H44A H 0.3562 -0.1054 0.5437 0.050 Uiso 1 1 calc R . .
C45 C 0.3629(3) 0.0379(3) 0.5347(3) 0.0436(11) Uani 1 1 d . . .
H45A H 0.3597 0.0206 0.4710 0.052 Uiso 1 1 calc R . .
C46 C 0.3686(3) 0.1371(3) 0.5840(3) 0.0332(10) Uani 1 1 d . . .
H46A H 0.3694 0.1881 0.5541 0.040 Uiso 1 1 calc R . .
C47 C 0.2238(3) 0.3034(3) 0.6991(2) 0.0239(8) Uani 1 1 d . . .
C48 C 0.1807(3) 0.3617(3) 0.7607(3) 0.0393(11) Uani 1 1 d . . .
H48A H 0.2243 0.3932 0.8242 0.047 Uiso 1 1 calc R . .
C49 C 0.0741(3) 0.3751(4) 0.7310(4) 0.0569(14) Uani 1 1 d . . .
H49A H 0.0456 0.4154 0.7744 0.068 Uiso 1 1 calc R . .
C50 C 0.0100(3) 0.3306(4) 0.6399(4) 0.0493(12) Uani 1 1 d . . .
H50A H -0.0624 0.3412 0.6197 0.059 Uiso 1 1 calc R . .
C51 C 0.0506(3) 0.2709(4) 0.5779(3) 0.0451(12) Uani 1 1 d . . .
H51A H 0.0060 0.2388 0.5149 0.054 Uiso 1 1 calc R . .
C52 C 0.1570(3) 0.2572(3) 0.6070(3) 0.0397(11) Uani 1 1 d . . .
H52A H 0.1845 0.2157 0.5634 0.048 Uiso 1 1 calc R . .
O1 O 0.507(2) -0.085(2) 1.0188(17) 0.081(4) Uani 0.263(11) 1 d PDU A -1
C53 C 0.507(2) -0.071(2) 0.9239(17) 0.079(4) Uani 0.263(11) 1 d PDU A -1
H53A H 0.5789 -0.0597 0.9235 0.094 Uiso 0.263(11) 1 calc PR A -1
H53B H 0.4663 -0.1278 0.8691 0.094 Uiso 0.263(11) 1 calc PR A -1
C54 C 0.454(4) 0.018(2) 0.9291(18) 0.077(4) Uani 0.263(11) 1 d PDU A -1
H54A H 0.4728 0.0574 0.8915 0.092 Uiso 0.263(11) 1 calc PR A -1
H54B H 0.3766 -0.0005 0.9018 0.092 Uiso 0.263(11) 1 calc PR A -1
C55 C 0.482(3) 0.079(2) 1.025(2) 0.081(4) Uani 0.263(11) 1 d PDU A -1
H55A H 0.4179 0.1043 1.0361 0.097 Uiso 0.263(11) 1 calc PR A -1
H55B H 0.5312 0.1374 1.0359 0.097 Uiso 0.263(11) 1 calc PR A -1
C56 C 0.530(4) 0.022(3) 1.089(2) 0.081(4) Uani 0.263(11) 1 d PDU A -1
H56A H 0.4967 0.0273 1.1374 0.097 Uiso 0.263(11) 1 calc PR A -1
H56B H 0.6069 0.0425 1.1212 0.097 Uiso 0.263(11) 1 calc PR A -1
O1A O 0.4926(19) -0.0286(18) 1.0749(15) 0.081(4) Uani 0.237(11) 1 d PDU A -2
C53A C 0.461(3) -0.094(2) 0.9709(18) 0.083(4) Uani 0.237(11) 1 d PDU A -2
H53C H 0.5145 -0.1396 0.9613 0.100 Uiso 0.237(11) 1 calc PR A -2
H53D H 0.3912 -0.1328 0.9484 0.100 Uiso 0.237(11) 1 calc PR A -2
C54A C 0.458(5) -0.015(2) 0.9272(18) 0.079(4) Uani 0.237(11) 1 d PDU A -2
H54C H 0.5142 -0.0211 0.8989 0.095 Uiso 0.237(11) 1 calc PR A -2
H54D H 0.3897 -0.0231 0.8754 0.095 Uiso 0.237(11) 1 calc PR A -2
C55A C 0.473(4) 0.084(2) 0.991(2) 0.077(4) Uani 0.237(11) 1 d PDU A -2
H55C H 0.5084 0.1319 0.9714 0.093 Uiso 0.237(11) 1 calc PR A -2
H55D H 0.4044 0.1063 0.9922 0.093 Uiso 0.237(11) 1 calc PR A -2
C56A C 0.537(3) 0.078(2) 1.0830(19) 0.080(4) Uani 0.237(11) 1 d PDU A -2
H56C H 0.5250 0.1308 1.1340 0.096 Uiso 0.237(11) 1 calc PR A -2
H56D H 0.6133 0.0822 1.0919 0.096 Uiso 0.237(11) 1 calc PR A -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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
N6 K1 N2 93.24(10) . . ?
N6 K1 N1 160.85(9) . 2_566 ?
N2 K1 N1 105.91(9) . 2_566 ?
N6 K1 N5 24.16(8) . . ?
N2 K1 N5 85.11(9) . . ?
N1 K1 N5 154.53(9) 2_566 . ?
N6 K1 N1 109.62(9) . . ?
N2 K1 N1 23.84(8) . . ?
N1 K1 N1 88.85(8) 2_566 . ?
N5 K1 N1 107.11(8) . . ?
N6 K1 S1 109.43(7) . 2_566 ?
N2 K1 S1 105.34(8) . 2_566 ?
N1 K1 S1 65.38(7) 2_566 2_566 ?
N5 K1 S1 89.74(7) . 2_566 ?
N1 K1 S1 113.64(7) . 2_566 ?
N6 K1 C9 97.48(9) . 2_566 ?
N2 K1 C9 159.72(10) . 2_566 ?
N1 K1 C9 64.11(9) 2_566 2_566 ?
N5 K1 C9 97.76(9) . 2_566 ?
N1 K1 C9 152.89(8) . 2_566 ?
S1 K1 C9 54.80(7) 2_566 2_566 ?
N6 K1 C49 89.78(10) . . ?
N2 K1 C49 117.02(11) . . ?
N1 K1 C49 82.17(10) 2_566 . ?
N5 K1 C49 113.72(9) . . ?
N1 K1 C49 98.84(10) . . ?
S1 K1 C49 132.32(8) 2_566 . ?
C51 K1 C49 38.92(11) . . ?
C52 K1 C49 45.28(10) . . ?
C50 K1 C49 22.10(10) . . ?
C47 K1 C49 39.09(9) . . ?
N6 K1 C48 68.17(9) . . ?
N2 K1 C48 120.91(10) . . ?
N1 K1 C48 101.40(9) 2_566 . ?
N5 K1 C48 91.80(9) . . ?
N1 K1 C48 110.00(9) . . ?
S1 K1 C48 133.69(7) 2_566 . ?
C51 K1 C48 45.40(10) . . ?
C52 K1 C48 38.74(9) . . ?
C50 K1 C48 39.07(10) . . ?
C47 K1 C48 21.99(8) . . ?
C49 K1 C48 22.17(9) . . ?
N6 K1 C51 84.73(10) . . ?
N2 K1 C51 78.77(11) . . ?
N1 K1 C51 99.36(10) 2_566 . ?
N5 K1 C51 105.37(10) . . ?
N1 K1 C51 64.61(10) . . ?
S1 K1 C51 164.72(8) 2_566 . ?
C9 K1 C51 119.24(10) 2_566 . ?
N6 K1 C52 61.95(10) . . ?
N2 K1 C52 82.50(10) . . ?
N1 K1 C52 120.32(10) 2_566 . ?
N5 K1 C52 83.36(9) . . ?
N1 K1 C52 76.55(9) . . ?
S1 K1 C52 169.13(7) 2_566 . ?
C9 K1 C52 117.75(9) 2_566 . ?
C51 K1 C52 22.82(9) . . ?
N6 K1 C50 98.09(10) . . ?
N2 K1 C50 95.97(11) . . ?
N1 K1 C50 80.83(10) 2_566 . ?
N5 K1 C50 121.54(10) . . ?
N1 K1 C50 76.76(10) . . ?
S1 K1 C50 143.71(8) 2_566 . ?
C9 K1 C50 99.48(11) 2_566 . ?
C51 K1 C50 22.46(10) . . ?
C52 K1 C50 39.61(10) . . ?
N6 K1 C10 76.10(10) . 2_566 ?
N2 K1 C10 153.47(10) . 2_566 ?
N1 K1 C10 86.18(9) 2_566 2_566 ?
N5 K1 C10 75.27(9) . 2_566 ?
N1 K1 C10 171.29(9) . 2_566 ?
S1 K1 C10 57.72(8) 2_566 2_566 ?
C9 K1 C10 22.60(8) 2_566 2_566 ?
C51 K1 C10 123.30(10) . 2_566 ?
C52 K1 C10 112.14(10) . 2_566 ?
C50 K1 C10 109.42(11) . 2_566 ?
N6 K1 C47 52.53(9) . . ?
N2 K1 C47 103.23(10) . . ?
N1 K1 C47 121.26(9) 2_566 . ?
N5 K1 C47 76.60(8) . . ?
N1 K1 C47 99.10(9) . . ?
S1 K1 C47 147.04(7) 2_566 . ?
C9 K1 C47 96.95(9) 2_566 . ?
C51 K1 C47 39.89(9) . . ?
C52 K1 C47 22.55(8) . . ?
C50 K1 C47 46.13(9) . . ?
C10 K1 C47 89.59(9) 2_566 . ?
N3 K2 N5 96.94(10) . . ?
N3 K2 N4 154.21(10) . 2_666 ?
N5 K2 N4 108.81(10) . 2_666 ?
N3 K2 N2 24.32(8) . . ?
N5 K2 N2 84.73(9) . . ?
N4 K2 N2 156.61(9) 2_666 . ?
N3 K2 S3 108.94(8) . 2_666 ?
N5 K2 S3 102.87(8) . 2_666 ?
N4 K2 S3 67.42(7) 2_666 2_666 ?
N2 K2 S3 91.38(7) . 2_666 ?
N3 K2 N4 112.63(9) . . ?
N5 K2 N4 23.65(8) . . ?
N4 K2 N4 91.53(9) 2_666 . ?
N2 K2 N4 106.06(8) . . ?
S3 K2 N4 111.75(7) 2_666 . ?
N3 K2 C25 84.04(10) . . ?
N5 K2 C25 89.64(10) . . ?
N4 K2 C25 94.40(10) 2_666 . ?
N2 K2 C25 104.93(9) . . ?
S3 K2 C25 160.38(8) 2_666 . ?
N4 K2 C25 74.57(9) . . ?
N3 K2 C26 60.45(9) . . ?
N5 K2 C26 94.75(10) . . ?
N4 K2 C26 114.33(10) 2_666 . ?
N2 K2 C26 82.35(9) . . ?
S3 K2 C26 160.69(7) 2_666 . ?
N4 K2 C26 87.55(9) . . ?
C25 K2 C26 23.71(9) . . ?
N3 K2 C24 98.60(10) . . ?
N5 K2 C24 105.89(11) . . ?
N4 K2 C24 73.38(10) 2_666 . ?
N2 K2 C24 122.28(10) . . ?
S3 K2 C24 137.00(8) 2_666 . ?
N4 K2 C24 85.72(10) . . ?
C25 K2 C24 23.41(9) . . ?
C26 K2 C24 41.05(10) . . ?
N3 K2 C21 52.62(9) . . ?
N5 K2 C21 116.00(10) . . ?
N4 K2 C21 111.67(9) 2_666 . ?
N2 K2 C21 76.92(8) . . ?
S3 K2 C21 137.72(7) 2_666 . ?
N4 K2 C21 110.53(9) . . ?
C25 K2 C21 40.84(9) . . ?
C26 K2 C21 22.98(8) . . ?
C24 K2 C21 46.97(9) . . ?
N3 K2 C23 90.59(10) . . ?
N5 K2 C23 127.93(11) . . ?
N4 K2 C23 72.63(10) 2_666 . ?
N2 K2 C23 114.60(10) . . ?
S3 K2 C23 123.04(9) 2_666 . ?
N4 K2 C23 108.14(10) . . ?
C25 K2 C23 39.92(11) . . ?
C26 K2 C23 46.26(10) . . ?
C24 K2 C23 22.45(10) . . ?
C21 K2 C23 39.26(9) . . ?
N3 K2 C22 69.31(9) . . ?
N5 K2 C22 133.82(10) . . ?
N4 K2 C22 90.97(9) 2_666 . ?
N2 K2 C22 92.90(9) . . ?
S3 K2 C22 123.31(7) 2_666 . ?
N4 K2 C22 120.97(9) . . ?
C25 K2 C22 46.44(10) . . ?
C26 K2 C22 39.56(9) . . ?
C24 K2 C22 39.58(10) . . ?
C21 K2 C22 22.18(8) . . ?
C23 K2 C22 22.08(9) . . ?
C1 P1 C3 109.89(16) . . ?
C1 P1 C9 102.57(17) . . ?
C3 P1 C9 106.71(17) . . ?
C1 P1 S1 112.03(12) . . ?
C3 P1 S1 113.21(13) . . ?
C9 P1 S1 111.79(12) . . ?
C2 P2 C15 107.81(17) . . ?
C2 P2 C21 102.05(16) . . ?
C15 P2 C21 104.54(16) . . ?
C2 P2 S2 114.10(12) . . ?
C15 P2 S2 114.75(13) . . ?
C21 P2 S2 112.42(12) . . ?
C27 P3 C29 110.54(16) . . ?
C27 P3 C35 103.36(17) . . ?
C29 P3 C35 105.95(17) . . ?
C27 P3 S3 112.18(12) . . ?
C29 P3 S3 111.74(13) . . ?
C35 P3 S3 112.61(13) . . ?
C28 P4 C41 105.47(16) . . ?
C28 P4 C47 102.88(16) . . ?
C41 P4 C47 104.02(17) . . ?
C28 P4 S4 115.02(13) . . ?
C41 P4 S4 115.49(13) . . ?
C47 P4 S4 112.60(13) . . ?
P1 S1 K1 82.69(5) . 2_566 ?
P3 S3 K2 89.12(5) . 2_666 ?
N2 N1 C1 107.4(3) . . ?
N2 N1 K1 127.7(2) . 2_566 ?
C1 N1 K1 120.5(2) . 2_566 ?
N2 N1 K1 56.19(17) . . ?
C1 N1 K1 143.0(2) . . ?
K1 N1 K1 91.15(8) 2_566 . ?
N3 N2 N1 110.5(3) . . ?
N3 N2 K1 131.7(2) . . ?
N1 N2 K1 100.0(2) . . ?
N3 N2 K2 56.62(18) . . ?
N1 N2 K2 166.6(2) . . ?
K1 N2 K2 92.53(9) . . ?
N2 N3 C2 107.9(3) . . ?
N2 N3 K2 99.1(2) . . ?
C2 N3 K2 152.6(2) . . ?
N5 N4 C27 107.8(3) . . ?
N5 N4 K2 127.5(2) . 2_666 ?
C27 N4 K2 124.1(2) . 2_666 ?
N5 N4 K2 57.05(18) . . ?
C27 N4 K2 133.5(2) . . ?
K2 N4 K2 88.47(9) 2_666 . ?
N6 N5 N4 110.2(3) . . ?
N6 N5 K2 122.9(2) . . ?
N4 N5 K2 99.3(2) . . ?
N6 N5 K1 56.69(17) . . ?
N4 N5 K1 166.5(2) . . ?
K2 N5 K1 91.41(9) . . ?
N5 N6 C28 108.2(3) . . ?
N5 N6 K1 99.1(2) . . ?
C28 N6 K1 152.4(2) . . ?
N1 C1 C2 107.3(3) . . ?
N1 C1 P1 114.5(2) . . ?
C2 C1 P1 138.2(3) . . ?
N3 C2 C1 106.7(3) . . ?
N3 C2 P2 116.3(3) . . ?
C1 C2 P2 136.3(3) . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 P1 121.3(3) . . ?
C8 C3 P1 119.2(3) . . ?
C5 C4 C3 120.0(4) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C8 120.3(4) . . ?
C7 C8 C3 120.1(4) . . ?
C10 C9 C14 119.2(4) . . ?
C10 C9 P1 119.0(3) . . ?
C14 C9 P1 121.8(3) . . ?
C10 C9 K1 84.1(2) . 2_566 ?
C14 C9 K1 104.1(2) . 2_566 ?
P1 C9 K1 81.35(12) . 2_566 ?
C9 C10 C11 120.4(4) . . ?
C12 C11 C10 120.0(4) . . ?
C11 C12 C13 120.1(4) . . ?
C14 C13 C12 120.1(4) . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 K1 130.3(2) . . ?
C9 C14 K1 75.1(2) . . ?
C16 C15 C20 119.1(4) . . ?
C16 C15 P2 118.8(3) . . ?
C20 C15 P2 121.9(3) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 120.4(4) . . ?
C17 C18 C19 121.0(4) . . ?
C18 C19 C20 119.3(5) . . ?
C19 C20 C15 119.8(4) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P2 119.8(3) . . ?
C26 C21 P2 121.2(3) . . ?
C22 C21 K2 82.7(2) . . ?
C26 C21 K2 72.1(2) . . ?
P2 C21 K2 112.78(14) . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 K2 75.2(2) . . ?
C23 C22 K2 77.2(3) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 K2 73.2(3) . . ?
C22 C23 K2 80.8(3) . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 K2 84.4(3) . . ?
C25 C24 K2 74.1(2) . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 K2 82.5(2) . . ?
C26 C25 K2 79.6(2) . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 K2 76.7(2) . . ?
C21 C26 K2 84.9(2) . . ?
N4 C27 C28 106.8(3) . . ?
N4 C27 P3 114.8(3) . . ?
C28 C27 P3 138.4(3) . . ?
N6 C28 C27 107.0(3) . . ?
N6 C28 P4 117.6(3) . . ?
C27 C28 P4 135.4(3) . . ?
C34 C29 C30 119.3(4) . . ?
C34 C29 P3 119.0(3) . . ?
C30 C29 P3 121.6(3) . . ?
C29 C30 C31 119.6(4) . . ?
C32 C31 C30 120.5(4) . . ?
C33 C32 C31 119.8(4) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C34 C29 120.2(4) . . ?
C40 C35 C36 118.5(4) . . ?
C40 C35 P3 120.1(3) . . ?
C36 C35 P3 121.4(3) . . ?
C37 C36 C35 120.7(4) . . ?
C36 C37 C38 119.8(4) . . ?
C39 C38 C37 120.2(4) . . ?
C38 C39 C40 119.7(4) . . ?
C35 C40 C39 121.1(4) . . ?
C42 C41 C46 119.2(3) . . ?
C42 C41 P4 119.4(3) . . ?
C46 C41 P4 121.1(3) . . ?
C43 C42 C41 119.9(4) . . ?
C44 C43 C42 120.6(4) . . ?
C43 C44 C45 119.9(4) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C41 120.4(4) . . ?
C48 C47 C52 117.9(4) . . ?
C48 C47 P4 120.0(3) . . ?
C52 C47 P4 122.1(3) . . ?
C48 C47 K1 80.4(2) . . ?
C52 C47 K1 75.8(2) . . ?
P4 C47 K1 112.43(14) . . ?
C47 C48 C49 120.8(4) . . ?
C47 C48 K1 77.6(2) . . ?
C49 C48 K1 77.6(3) . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 K1 75.9(3) . . ?
C48 C49 K1 80.2(3) . . ?
C49 C50 C51 119.8(4) . . ?
C49 C50 K1 82.0(3) . . ?
C51 C50 K1 77.6(3) . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 K1 80.0(3) . . ?
C52 C51 K1 79.7(3) . . ?
C51 C52 C47 120.9(4) . . ?
C51 C52 K1 77.5(3) . . ?
C47 C52 K1 81.6(2) . . ?
C53 O1 C56 106(2) . . ?
C54 C53 O1 96.2(16) . . ?
C55 C54 C53 110.9(18) . . ?
C54 C55 C56 110.9(15) . . ?
C55 C56 O1 99.3(16) . . ?
C53A O1A C56A 109(2) . . ?
C54A C53A O1A 98.8(16) . . ?
C55A C54A C53A 113.3(18) . . ?
C56A C55A C54A 108(2) . . ?
C55A C56A O1A 97.8(17) . . ?
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
K1 N1 3.256(3) . ?
K1 N2 2.746(3) . ?
K1 N5 3.216(3) . ?
K1 N6 2.722(3) . ?
K1 N1 2.787(3) 2_566 ?
K1 S1 3.3429(15) 2_566 ?
K1 C9 3.454(4) 2_566 ?
K1 C10 3.587(4) 2_566 ?
K1 C47 3.595(4) . ?
K1 C48 3.630(5) . ?
K1 C49 3.598(5) . ?
K1 C50 3.524(5) . ?
K1 C51 3.495(5) . ?
K1 C52 3.523(4) . ?
K2 N2 3.200(3) . ?
K2 N3 2.706(3) . ?
K2 N4 3.280(3) . ?
K2 N5 2.789(3) . ?
K2 N4 2.792(3) 2_666 ?
K2 S3 3.2235(14) 2_666 ?
K2 C21 3.539(4) . ?
K2 C22 3.632(5) . ?
K2 C23 3.588(5) . ?
K2 C24 3.450(4) . ?
K2 C25 3.347(4) . ?
K2 C26 3.382(4) . ?
P1 C1 1.804(4) . ?
P1 C3 1.808(4) . ?
P1 C9 1.818(4) . ?
P1 S1 1.9599(14) . ?
P2 C2 1.800(3) . ?
P2 C15 1.805(4) . ?
P2 C21 1.831(4) . ?
P2 S2 1.9494(14) . ?
P3 C27 1.804(4) . ?
P3 C29 1.817(4) . ?
P3 C35 1.820(4) . ?
P3 S3 1.9632(14) . ?
P4 C28 1.803(4) . ?
P4 C41 1.803(4) . ?
P4 C47 1.824(4) . ?
P4 S4 1.9481(14) . ?
N1 N2 1.336(4) . ?
N1 C1 1.358(4) . ?
N2 N3 1.335(4) . ?
N3 C2 1.356(4) . ?
N4 N5 1.333(4) . ?
N4 C27 1.358(4) . ?
N5 N6 1.333(4) . ?
N6 C28 1.347(4) . ?
C1 C2 1.400(5) . ?
C3 C4 1.389(5) . ?
C3 C8 1.392(5) . ?
C4 C5 1.387(5) . ?
C5 C6 1.380(6) . ?
C6 C7 1.378(6) . ?
C7 C8 1.381(6) . ?
C9 C10 1.386(5) . ?
C9 C14 1.388(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.373(6) . ?
C12 C13 1.383(6) . ?
C13 C14 1.381(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.398(5) . ?
C16 C17 1.381(6) . ?
C17 C18 1.352(6) . ?
C18 C19 1.381(7) . ?
C19 C20 1.393(6) . ?
C21 C22 1.382(5) . ?
C21 C26 1.387(5) . ?
C22 C23 1.383(6) . ?
C23 C24 1.376(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.383(5) . ?
C27 C28 1.400(5) . ?
C29 C34 1.379(5) . ?
C29 C30 1.380(5) . ?
C30 C31 1.383(5) . ?
C31 C32 1.366(6) . ?
C32 C33 1.363(6) . ?
C33 C34 1.371(5) . ?
C35 C40 1.377(5) . ?
C35 C36 1.393(5) . ?
C36 C37 1.376(5) . ?
C37 C38 1.381(6) . ?
C38 C39 1.373(6) . ?
C39 C40 1.383(6) . ?
C41 C42 1.386(5) . ?
C41 C46 1.387(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.364(6) . ?
C44 C45 1.385(6) . ?
C45 C46 1.376(5) . ?
C47 C48 1.378(5) . ?
C47 C52 1.393(5) . ?
C48 C49 1.390(6) . ?
C49 C50 1.367(6) . ?
C50 C51 1.367(6) . ?
C51 C52 1.389(5) . ?
O1 C53 1.55(2) . ?
O1 C56 1.55(2) . ?
C53 C54 1.43(2) . ?
C54 C55 1.431(19) . ?
C55 C56 1.438(19) . ?
O1A C53A 1.55(2) . ?
O1A C56A 1.56(2) . ?
C53A C54A 1.43(2) . ?
C54A C55A 1.43(2) . ?
C55A C56A 1.43(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126533
