#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:09:05 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060762.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_7060762
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Romanenko, Nikita R.'
'Mikhailenko, Maxim V.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Konarev, Dmitri V.'
_publ_section_title
;
 Structure and properties of radical anion and dianion salts of organic
 dye trans-perinone and its mixed salt with gallium(iii) phthalocyanine
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13599
_journal_page_last               13607
_journal_paper_doi               10.1039/D1NJ01636A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H12 N4 O2, C18 H36 K N2 O6'
_chemical_formula_sum            'C44 H48 K N6 O8'
_chemical_formula_weight         827.98
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-15
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.240(2)
_cell_angle_beta                 82.803(2)
_cell_angle_gamma                85.084(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4441(2)
_cell_length_b                   12.0794(3)
_cell_length_c                   14.9188(3)
_cell_measurement_reflns_used    14015
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.1370
_cell_measurement_theta_min      1.8080
_cell_volume                     2012.09(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19127
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.714
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         8756
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0411
_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)+(0.0424P)²+0.9307P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7064
_reflns_number_total             8756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01636a2.cif
_cod_data_source_block           Pigment-CryptandK
_cod_depositor_comments
'Adding full bibliography for 7060762--7060764.cif.'
_cod_original_cell_volume        2012.09(8)
_cod_database_code               7060762
_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   0.935
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-2
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
K1 K 0.85844(3) 0.01087(3) 0.22585(2) 0.02259(9) Uani 1 1 d . U . . .
O101 O 0.80738(9) 0.07669(9) 0.03687(8) 0.0268(2) Uani 1 1 d . U . . .
O102 O 1.00081(10) 0.15891(10) 0.09934(8) 0.0323(3) Uani 1 1 d . U . . .
O103 O 0.64361(10) 0.07264(9) 0.32947(8) 0.0286(2) Uani 1 1 d . U . . .
O104 O 0.86169(12) 0.08613(11) 0.40056(9) 0.0392(3) Uani 1 1 d . U . . .
O105 O 0.80721(9) -0.21552(8) 0.24761(7) 0.0230(2) Uani 1 1 d . U . . .
O106 O 1.03708(10) -0.16536(10) 0.26790(9) 0.0350(3) Uani 1 1 d . U . . .
N101 N 0.63165(11) -0.04938(10) 0.17530(9) 0.0209(3) Uani 1 1 d . U . . .
N102 N 1.08800(14) 0.06835(15) 0.27526(11) 0.0431(4) Uani 1 1 d . U . . .
C101 C 0.63472(15) -0.02826(15) 0.07485(11) 0.0301(4) Uani 1 1 d . U . . .
H10A H 0.5534 -0.0295 0.0590 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6829 -0.0905 0.0499 0.036 Uiso 1 1 calc R U . . .
C102 C 0.68418(15) 0.08221(15) 0.02863(12) 0.0334(4) Uani 1 1 d . U . . .
H10C H 0.6712 0.0963 -0.0368 0.040 Uiso 1 1 calc R U . . .
H10D H 0.6434 0.1449 0.0578 0.040 Uiso 1 1 calc R U . . .
C103 C 0.85692(16) 0.18078(14) -0.00481(13) 0.0342(4) Uani 1 1 d . U . . .
H10E H 0.8169 0.2432 0.0251 0.041 Uiso 1 1 calc R U . . .
H10F H 0.8449 0.1968 -0.0704 0.041 Uiso 1 1 calc R U . . .
C104 C 0.98616(16) 0.17260(15) 0.00494(12) 0.0334(4) Uani 1 1 d . U . . .
H10G H 1.0256 0.1076 -0.0218 0.040 Uiso 1 1 calc R U . . .
H10H H 1.0223 0.2418 -0.0280 0.040 Uiso 1 1 calc R U . . .
C105 C 1.12030(16) 0.16843(17) 0.11359(14) 0.0400(4) Uani 1 1 d . U . . .
H10I H 1.1500 0.2383 0.0762 0.048 Uiso 1 1 calc R U . . .
H10J H 1.1703 0.1036 0.0944 0.048 Uiso 1 1 calc R U . . .
C106 C 1.12696(18) 0.17089(18) 0.21318(14) 0.0453(5) Uani 1 1 d . U . . .
H10K H 1.2095 0.1814 0.2217 0.054 Uiso 1 1 calc R U . . .
H10L H 1.0775 0.2368 0.2309 0.054 Uiso 1 1 calc R U . . .
C107 C 0.53557(14) 0.02205(13) 0.21664(12) 0.0269(3) Uani 1 1 d . U . . .
H10M H 0.4589 -0.0046 0.2080 0.032 Uiso 1 1 calc R U . . .
H10N H 0.5399 0.1002 0.1837 0.032 Uiso 1 1 calc R U . . .
C108 C 0.53917(14) 0.02250(13) 0.31747(12) 0.0281(3) Uani 1 1 d . U . . .
H10O H 0.4686 0.0658 0.3422 0.034 Uiso 1 1 calc R U . . .
H10P H 0.5391 -0.0555 0.3511 0.034 Uiso 1 1 calc R U . . .
C109 C 0.65233(17) 0.07487(15) 0.42399(11) 0.0331(4) Uani 1 1 d . U . . .
H10Q H 0.6658 -0.0027 0.4567 0.040 Uiso 1 1 calc R U . . .
H10R H 0.5780 0.1085 0.4526 0.040 Uiso 1 1 calc R U . . .
C110 C 0.75236(19) 0.14289(16) 0.43050(13) 0.0401(4) Uani 1 1 d . U . . .
H11A H 0.7431 0.2176 0.3919 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7525 0.1544 0.4946 0.048 Uiso 1 1 calc R U . . .
C111 C 0.9563(2) 0.1576(2) 0.39318(16) 0.0660(7) Uani 1 1 d . U . . .
H11C H 0.9573 0.1852 0.4519 0.079 Uiso 1 1 calc R U . . .
H11D H 0.9451 0.2235 0.3449 0.079 Uiso 1 1 calc R U . . .
C112 C 1.0710(2) 0.0936(3) 0.36992(16) 0.0698(7) Uani 1 1 d . U . . .
H11E H 1.1365 0.1378 0.3785 0.084 Uiso 1 1 calc R U . . .
H11F H 1.0751 0.0218 0.4132 0.084 Uiso 1 1 calc R U . . .
C113 C 0.61075(13) -0.16912(12) 0.20869(11) 0.0224(3) Uani 1 1 d . U . . .
H11G H 0.5498 -0.1915 0.1749 0.027 Uiso 1 1 calc R U . . .
H11H H 0.5794 -0.1778 0.2742 0.027 Uiso 1 1 calc R U . . .
C114 C 0.71992(14) -0.24792(13) 0.19795(11) 0.0246(3) Uani 1 1 d . U . . .
H11I H 0.7005 -0.3265 0.2221 0.029 Uiso 1 1 calc R U . . .
H11J H 0.7504 -0.2433 0.1324 0.029 Uiso 1 1 calc R U . . .
C115 C 0.89981(14) -0.30198(13) 0.26189(12) 0.0274(3) Uani 1 1 d . U . . .
H11K H 0.9416 -0.3163 0.2023 0.033 Uiso 1 1 calc R U . . .
H11L H 0.8665 -0.3727 0.2944 0.033 Uiso 1 1 calc R U . . .
C116 C 0.98388(14) -0.26370(14) 0.31783(12) 0.0296(4) Uani 1 1 d . U . . .
H11M H 0.9410 -0.2465 0.3763 0.035 Uiso 1 1 calc R U . . .
H11N H 1.0458 -0.3244 0.3321 0.035 Uiso 1 1 calc R U . . .
C117 C 1.13252(19) -0.1393(2) 0.3124(2) 0.0663(8) Uani 1 1 d . U . . .
H11O H 1.1978 -0.1982 0.3086 0.080 Uiso 1 1 calc R U . . .
H11P H 1.1057 -0.1372 0.3779 0.080 Uiso 1 1 calc R U . . .
C118 C 1.17565(17) -0.0261(2) 0.26671(19) 0.0597(6) Uani 1 1 d . U . . .
H11Q H 1.2467 -0.0124 0.2939 0.072 Uiso 1 1 calc R U . . .
H11R H 1.1993 -0.0287 0.2009 0.072 Uiso 1 1 calc R U . . .
O201 O 0.53752(12) 0.38188(10) -0.20578(8) 0.0281(3) Uani 0.9109(14) 1 d D U P
A 1
O202 O 0.72124(14) 0.44753(12) 0.31654(10) 0.0364(3) Uani 0.9109(14) 1 d D U P
A 1
N201 N 0.70845(14) 0.45295(14) -0.18111(10) 0.0246(3) Uani 0.9109(14) 1 d D U P
A 1
N202 N 0.88083(14) 0.53042(13) -0.17364(13) 0.0322(4) Uani 0.9109(14) 1 d D U P
A 1
N203 N 0.55469(17) 0.36893(17) 0.29307(10) 0.0223(3) Uani 0.9109(14) 1 d D U P
A 1
N204 N 0.39025(13) 0.27830(13) 0.28699(10) 0.0212(3) Uani 0.9109(14) 1 d D U P
A 1
C201 C 0.57144(14) 0.38610(18) -0.05087(12) 0.0186(3) Uani 0.9109(14) 1 d D U P
A 1
C202 C 0.46630(15) 0.33421(19) -0.01186(12) 0.0188(3) Uani 0.9109(14) 1 d D U P
A 1
H202 H 0.4156 0.3124 -0.0507 0.023 Uiso 0.9109(14) 1 calc R U P A 1
C203 C 0.43653(17) 0.3149(2) 0.08186(12) 0.0182(3) Uani 0.9109(14) 1 d D U P A
1
H203 H 0.3662 0.2792 0.1068 0.022 Uiso 0.9109(14) 1 calc R U P A 1
C204 C 0.5095(2) 0.3478(3) 0.14074(12) 0.0183(3) Uani 0.9109(14) 1 d D U P A 1
C205 C 0.6167(2) 0.3997(3) 0.10461(11) 0.0189(3) Uani 0.9109(14) 1 d D U P A 1
C206 C 0.69298(17) 0.4328(2) 0.16256(13) 0.0221(4) Uani 0.9109(14) 1 d D U P A
1
C207 C 0.80068(18) 0.4797(2) 0.12421(15) 0.0258(4) Uani 0.9109(14) 1 d D U P A
1
H207 H 0.8534 0.4975 0.1632 0.031 Uiso 0.9109(14) 1 calc R U P A 1
C208 C 0.82980(16) 0.4997(2) 0.03063(14) 0.0262(4) Uani 0.9109(14) 1 d D U P A
1
H208 H 0.9016 0.5328 0.0057 0.031 Uiso 0.9109(14) 1 calc R U P A 1
C209 C 0.75424(15) 0.47149(18) -0.02837(13) 0.0223(4) Uani 0.9109(14) 1 d D U P
A 1
C210 C 0.64733(16) 0.4192(2) 0.00738(11) 0.0184(4) Uani 0.9109(14) 1 d D U P A
1
C211 C 0.78464(17) 0.48689(16) -0.12608(14) 0.0252(4) Uani 0.9109(14) 1 d D U P
A 1
C212 C 0.59876(16) 0.40489(15) -0.15015(12) 0.0220(4) Uani 0.9109(14) 1 d D U P
A 1
C213 C 0.48121(16) 0.32941(17) 0.23830(12) 0.0192(3) Uani 0.9109(14) 1 d D U P
A 1
C214 C 0.66193(18) 0.42030(17) 0.26144(13) 0.0256(4) Uani 0.9109(14) 1 d D U P
A 1
C215 C 0.86663(17) 0.52689(15) -0.26406(14) 0.0344(4) Uani 0.9109(14) 1 d D U P
A 1
C216 C 0.94124(19) 0.56546(16) -0.34405(16) 0.0440(5) Uani 0.9109(14) 1 d D U P
A 1
H216 H 1.0132 0.5977 -0.3408 0.053 Uiso 0.9109(14) 1 calc R U P A 1
C217 C 0.9058(2) 0.5546(2) -0.42726(17) 0.0499(6) Uani 0.9109(14) 1 d D U P A 1
H217 H 0.9532 0.5828 -0.4820 0.060 Uiso 0.9109(14) 1 calc R U P A 1
C218 C 0.8026(3) 0.5038(2) -0.43369(17) 0.0475(6) Uani 0.9109(14) 1 d D U P A 1
H218 H 0.7833 0.4958 -0.4923 0.057 Uiso 0.9109(14) 1 calc R U P A 1
C219 C 0.7271(2) 0.46427(16) -0.35565(14) 0.0371(5) Uani 0.9109(14) 1 d D U P A
1
H219 H 0.6567 0.4299 -0.3594 0.045 Uiso 0.9109(14) 1 calc R U P A 1
C220 C 0.7614(2) 0.4784(2) -0.27199(13) 0.0301(4) Uani 0.9109(14) 1 d D U P A 1
C221 C 0.40323(15) 0.28530(13) 0.37778(12) 0.0234(3) Uani 0.9109(14) 1 d D U P
A 1
C222 C 0.33105(17) 0.24550(15) 0.45794(12) 0.0279(4) Uani 0.9109(14) 1 d D U P
A 1
H222 H 0.2638 0.2055 0.4557 0.034 Uiso 0.9109(14) 1 calc R U P A 1
C223 C 0.3608(2) 0.2663(2) 0.54067(14) 0.0323(4) Uani 0.9109(14) 1 d D U P A 1
H223 H 0.3127 0.2404 0.5956 0.039 Uiso 0.9109(14) 1 calc R U P A 1
C224 C 0.4597(2) 0.3245(2) 0.54519(14) 0.0355(5) Uani 0.9109(14) 1 d D U P A 1
H224 H 0.4768 0.3377 0.6030 0.043 Uiso 0.9109(14) 1 calc R U P A 1
C225 C 0.53384(19) 0.36368(15) 0.46688(13) 0.0323(4) Uani 0.9109(14) 1 d D U P
A 1
H225 H 0.6013 0.4031 0.4698 0.039 Uiso 0.9109(14) 1 calc R U P A 1
C226 C 0.5040(3) 0.3421(4) 0.38410(12) 0.0250(5) Uani 0.9109(14) 1 d D U P A 1
O301 O 0.9115(8) 0.5538(12) -0.1369(5) 0.026(3) Uani 0.0891(14) 1 d D U P A 2
O302 O 0.3640(8) 0.2675(11) 0.2477(5) 0.024(3) Uani 0.0891(14) 1 d D U P A 2
N301 N 0.7523(10) 0.4749(12) -0.1741(3) 0.023(3) Uani 0.0891(14) 1 d D U P A 2
N302 N 0.6185(9) 0.3796(10) -0.2263(4) 0.022(2) Uani 0.0891(14) 1 d D U P A 2
N303 N 0.5226(11) 0.3470(17) 0.2845(3) 0.019(3) Uani 0.0891(14) 1 d D U P A 2
N304 N 0.6770(9) 0.4129(14) 0.3374(4) 0.029(3) Uani 0.0891(14) 1 d D U P A 2
C301 C 0.7766(10) 0.4652(18) -0.0149(4) 0.0220(13) Uani 0.0891(14) 1 d D U P A
2
C302 C 0.8373(11) 0.491(2) 0.0554(4) 0.0239(14) Uani 0.0891(14) 1 d D U P A 2
H302 H 0.9153 0.5150 0.0411 0.029 Uiso 0.0891(14) 1 calc R U P A 2
C303 C 0.7839(16) 0.482(3) 0.1444(5) 0.0251(14) Uani 0.0891(14) 1 d D U P A 2
H303 H 0.8209 0.5092 0.1891 0.030 Uiso 0.0891(14) 1 calc R U P A 2
C304 C 0.6750(14) 0.432(2) 0.1694(4) 0.0211(13) Uani 0.0891(14) 1 d D U P A 2
C305 C 0.6137(17) 0.399(3) 0.1018(4) 0.0185(12) Uani 0.0891(14) 1 d D U P A 2
C306 C 0.506(2) 0.344(4) 0.1255(4) 0.0182(13) Uani 0.0891(14) 1 d D U P A 2
C307 C 0.4469(15) 0.314(3) 0.0560(5) 0.0177(13) Uani 0.0891(14) 1 d D U P A 2
H307 H 0.3751 0.2779 0.0719 0.021 Uiso 0.0891(14) 1 calc R U P A 2
C308 C 0.4926(13) 0.338(2) -0.0347(4) 0.0187(14) Uani 0.0891(14) 1 d D U P A 2
H308 H 0.4491 0.3229 -0.0810 0.022 Uiso 0.0891(14) 1 calc R U P A 2
C309 C 0.6030(11) 0.3844(18) -0.0593(4) 0.0179(13) Uani 0.0891(14) 1 d D U P A
2
C310 C 0.6668(12) 0.414(2) 0.0087(4) 0.0176(13) Uani 0.0891(14) 1 d D U P A 2
C311 C 0.6517(9) 0.4131(12) -0.1534(4) 0.014(3) Uani 0.0891(14) 1 d D U P A 2
C312 C 0.8190(11) 0.5073(15) -0.1099(4) 0.026(3) Uani 0.0891(14) 1 d D U P A 2
C313 C 0.6296(13) 0.400(2) 0.2635(4) 0.0226(14) Uani 0.0891(14) 1 d D U P A 2
C314 C 0.4557(13) 0.315(2) 0.2206(4) 0.0181(13) Uani 0.0891(14) 1 d D U P A 2
C315 C 0.6981(10) 0.4243(12) -0.2985(4) 0.026(3) Uani 0.0891(14) 1 d D U P A 2
C316 C 0.7032(12) 0.4165(14) -0.3923(4) 0.036(3) Uani 0.0891(14) 1 d D U P A 2
H316 H 0.6500 0.3733 -0.4136 0.043 Uiso 0.0891(14) 1 calc R U P A 2
C317 C 0.788(2) 0.474(2) -0.4520(5) 0.046(4) Uani 0.0891(14) 1 d D U P A 2
H317 H 0.7931 0.4697 -0.5154 0.055 Uiso 0.0891(14) 1 calc R U P A 2
C318 C 0.868(2) 0.538(2) -0.4223(5) 0.0450(18) Uani 0.0891(14) 1 d D U P A 2
H318 H 0.9209 0.5803 -0.4662 0.054 Uiso 0.0891(14) 1 calc R U P A 2
C319 C 0.8705(11) 0.5403(14) -0.3291(5) 0.037(3) Uani 0.0891(14) 1 d D U P A 2
H319 H 0.9311 0.5741 -0.3074 0.045 Uiso 0.0891(14) 1 calc R U P A 2
C320 C 0.7784(16) 0.490(2) -0.2701(4) 0.0271(14) Uani 0.0891(14) 1 d D U P A 2
C321 C 0.5959(9) 0.3705(13) 0.4107(4) 0.027(3) Uani 0.0891(14) 1 d D U P A 2
C322 C 0.5990(11) 0.3682(17) 0.5047(4) 0.037(3) Uani 0.0891(14) 1 d D U P A 2
H322 H 0.6645 0.3936 0.5269 0.044 Uiso 0.0891(14) 1 calc R U P A 2
C323 C 0.5033(14) 0.328(2) 0.5642(4) 0.036(4) Uani 0.0891(14) 1 d D U P A 2
H323 H 0.5016 0.3296 0.6278 0.043 Uiso 0.0891(14) 1 calc R U P A 2
C324 C 0.4094(13) 0.284(2) 0.5330(4) 0.029(4) Uani 0.0891(14) 1 d D U P A 2
H324 H 0.3483 0.2524 0.5762 0.035 Uiso 0.0891(14) 1 calc R U P A 2
C325 C 0.4033(9) 0.2866(14) 0.4400(4) 0.030(3) Uani 0.0891(14) 1 d D U P A 2
H325 H 0.3381 0.2597 0.4184 0.035 Uiso 0.0891(14) 1 calc R U P A 2
C326 C 0.498(2) 0.331(4) 0.3803(4) 0.0232(15) Uani 0.0891(14) 1 d D U P 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'
O O 0.0106 0.0060 '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'
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
O105 K1 O102 136.52(4) . . ?
O105 K1 O103 93.22(3) . . ?
O102 K1 O103 125.99(4) . . ?
O105 K1 O106 59.47(3) . . ?
O102 K1 O106 97.99(4) . . ?
O103 K1 O106 130.82(4) . . ?
O105 K1 O104 112.09(4) . . ?
O102 K1 O104 104.63(4) . . ?
O103 K1 O104 59.54(4) . . ?
O106 K1 O104 91.68(4) . . ?
O105 K1 O101 97.85(3) . . ?
O102 K1 O101 58.84(3) . . ?
O103 K1 O101 103.42(3) . . ?
O106 K1 O101 119.18(4) . . ?
O104 K1 O101 145.42(4) . . ?
O105 K1 N101 59.95(3) . . ?
O102 K1 N101 119.52(4) . . ?
O103 K1 N101 61.02(3) . . ?
O106 K1 N101 118.64(4) . . ?
O104 K1 N101 119.21(4) . . ?
O101 K1 N101 61.44(3) . . ?
O105 K1 N102 119.38(4) . . ?
O102 K1 N102 60.45(4) . . ?
O103 K1 N102 119.79(4) . . ?
O106 K1 N102 60.60(4) . . ?
O104 K1 N102 61.50(4) . . ?
O101 K1 N102 118.37(4) . . ?
N101 K1 N102 179.10(5) . . ?
C102 O101 C103 110.61(12) . . ?
C102 O101 K1 112.39(9) . . ?
C103 O101 K1 111.88(10) . . ?
C104 O102 C105 112.01(13) . . ?
C104 O102 K1 119.07(9) . . ?
C105 O102 K1 119.80(10) . . ?
C108 O103 C109 111.67(13) . . ?
C108 O103 K1 117.87(9) . . ?
C109 O103 K1 115.04(9) . . ?
C111 O104 C110 110.40(17) . . ?
C111 O104 K1 108.92(11) . . ?
C110 O104 K1 112.76(10) . . ?
C115 O105 C114 111.81(11) . . ?
C115 O105 K1 119.55(9) . . ?
C114 O105 K1 119.97(8) . . ?
C117 O106 C116 110.45(14) . . ?
C117 O106 K1 117.36(13) . . ?
C116 O106 K1 109.98(8) . . ?
C101 N101 C107 110.09(12) . . ?
C101 N101 C113 108.69(12) . . ?
C107 N101 C113 109.40(12) . . ?
C101 N101 K1 109.07(9) . . ?
C107 N101 K1 107.96(9) . . ?
C113 N101 K1 111.63(8) . . ?
C118 N102 C112 111.0(2) . . ?
C118 N102 C106 110.39(16) . . ?
C112 N102 C106 107.97(18) . . ?
C118 N102 K1 109.33(12) . . ?
C112 N102 K1 109.16(11) . . ?
C106 N102 K1 108.97(11) . . ?
N101 C101 C102 114.67(14) . . ?
O101 C102 C101 109.04(13) . . ?
O101 C103 C104 109.44(13) . . ?
O102 C104 C103 108.75(14) . . ?
O102 C105 C106 109.46(15) . . ?
N102 C106 C105 114.27(16) . . ?
N101 C107 C108 113.96(12) . . ?
O103 C108 C107 109.07(13) . . ?
O103 C109 C110 108.73(14) . . ?
O104 C110 C109 109.87(15) . . ?
O104 C111 C112 109.6(2) . . ?
N102 C112 C111 113.84(19) . . ?
N101 C113 C114 113.87(12) . . ?
O105 C114 C113 108.37(12) . . ?
O105 C115 C116 108.36(13) . . ?
O106 C116 C115 109.60(13) . . ?
O106 C117 C118 109.51(17) . . ?
N102 C118 C117 113.93(18) . . ?
C211 N201 C220 106.24(16) . . ?
C211 N201 C212 126.04(15) . . ?
C220 N201 C212 127.70(17) . . ?
C211 N202 C215 104.37(18) . . ?
C226 N203 C213 106.75(15) . . ?
C226 N203 C214 127.43(16) . . ?
C213 N203 C214 125.74(14) . . ?
C213 N204 C221 104.58(15) . . ?
C202 C201 C210 119.57(15) . . ?
C202 C201 C212 118.78(16) . . ?
C210 C201 C212 121.65(15) . . ?
C203 C202 C201 120.86(15) . . ?
C202 C203 C204 120.60(15) . . ?
C203 C204 C205 120.54(15) . . ?
C203 C204 C213 122.09(15) . . ?
C205 C204 C213 117.37(15) . . ?
C206 C205 C204 121.80(15) . . ?
C206 C205 C210 119.58(15) . . ?
C204 C205 C210 118.62(16) . . ?
C207 C206 C205 119.94(16) . . ?
C207 C206 C214 118.73(16) . . ?
C205 C206 C214 121.33(15) . . ?
C208 C207 C206 120.55(17) . . ?
C207 C208 C209 120.67(16) . . ?
C208 C209 C210 120.74(16) . . ?
C208 C209 C211 121.91(16) . . ?
C210 C209 C211 117.22(17) . . ?
C209 C210 C201 121.79(15) . . ?
C209 C210 C205 118.40(16) . . ?
C201 C210 C205 119.80(15) . . ?
N202 C211 N201 113.12(17) . . ?
N202 C211 C209 127.4(2) . . ?
N201 C211 C209 119.43(15) . . ?
O201 C212 N201 119.96(16) . . ?
O201 C212 C201 126.28(16) . . ?
N201 C212 C201 113.76(16) . . ?
N204 C213 N203 112.72(15) . . ?
N204 C213 C204 127.93(16) . . ?
N203 C213 C204 119.35(14) . . ?
O202 C214 N203 119.85(17) . . ?
O202 C214 C206 125.92(17) . . ?
N203 C214 C206 114.21(15) . . ?
N202 C215 C220 112.04(16) . . ?
N202 C215 C216 128.7(2) . . ?
C220 C215 C216 119.3(2) . . ?
C217 C216 C215 117.6(2) . . ?
C216 C217 C218 122.3(2) . . ?
C217 C218 C219 121.4(3) . . ?
C220 C219 C218 116.1(2) . . ?
C219 C220 N201 132.5(2) . . ?
C219 C220 C215 123.28(18) . . ?
N201 C220 C215 104.21(18) . . ?
N204 C221 C222 128.93(17) . . ?
N204 C221 C226 111.71(15) . . ?
C222 C221 C226 119.35(17) . . ?
C223 C222 C221 118.03(18) . . ?
C222 C223 C224 121.67(19) . . ?
C225 C224 C223 121.6(2) . . ?
C226 C225 C224 116.58(19) . . ?
C225 C226 N203 132.96(19) . . ?
C225 C226 C221 122.79(17) . . ?
N203 C226 C221 104.22(16) . . ?
C311 N301 C320 106.2(2) . . ?
C311 N301 C312 126.2(2) . . ?
C320 N301 C312 127.4(3) . . ?
C311 N302 C315 104.4(2) . . ?
C326 N303 C313 106.7(2) . . ?
C326 N303 C314 127.5(2) . . ?
C313 N303 C314 125.8(2) . . ?
C313 N304 C321 104.5(2) . . ?
C302 C301 C310 119.4(2) . . ?
C302 C301 C312 118.6(3) . . ?
C310 C301 C312 121.3(3) . . ?
C303 C302 C301 120.6(3) . . ?
C302 C303 C304 120.5(3) . . ?
C303 C304 C305 120.5(2) . . ?
C303 C304 C313 121.7(3) . . ?
C305 C304 C313 117.2(3) . . ?
C306 C305 C304 121.8(2) . . ?
C306 C305 C310 119.5(3) . . ?
C304 C305 C310 118.6(3) . . ?
C307 C306 C305 119.8(2) . . ?
C307 C306 C314 118.8(3) . . ?
C305 C306 C314 121.3(2) . . ?
C308 C307 C306 120.6(3) . . ?
C307 C308 C309 120.7(3) . . ?
C308 C309 C310 120.6(2) . . ?
C308 C309 C311 122.1(3) . . ?
C310 C309 C311 117.1(2) . . ?
C309 C310 C301 121.7(2) . . ?
C309 C310 C305 118.4(3) . . ?
C301 C310 C305 119.7(3) . . ?
N302 C311 N301 113.0(2) . . ?
N302 C311 C309 127.5(3) . . ?
N301 C311 C309 119.2(2) . . ?
O301 C312 N301 119.8(3) . . ?
O301 C312 C301 126.1(3) . . ?
N301 C312 C301 113.5(3) . . ?
N304 C313 N303 112.8(2) . . ?
N304 C313 C304 127.8(2) . . ?
N303 C313 C304 119.4(2) . . ?
O302 C314 N303 119.8(3) . . ?
O302 C314 C306 126.0(3) . . ?
N303 C314 C306 114.2(2) . . ?
N302 C315 C320 112.0(2) . . ?
N302 C315 C316 128.7(3) . . ?
C320 C315 C316 119.2(3) . . ?
C317 C316 C315 117.6(3) . . ?
C316 C317 C318 122.3(3) . . ?
C317 C318 C319 121.3(4) . . ?
C320 C319 C318 115.7(3) . . ?
C319 C320 N301 132.2(4) . . ?
C319 C320 C315 123.1(3) . . ?
N301 C320 C315 104.0(2) . . ?
N304 C321 C322 128.8(3) . . ?
N304 C321 C326 111.7(2) . . ?
C322 C321 C326 119.4(2) . . ?
C323 C322 C321 117.9(3) . . ?
C322 C323 C324 121.7(3) . . ?
C325 C324 C323 121.6(3) . . ?
C326 C325 C324 116.5(3) . . ?
C325 C326 N303 133.0(3) . . ?
C325 C326 C321 122.8(2) . . ?
N303 C326 C321 104.2(2) . . ?
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 O105 2.8024(11) . ?
K1 O102 2.8282(12) . ?
K1 O103 2.8488(12) . ?
K1 O106 2.8683(12) . ?
K1 O104 2.9077(13) . ?
K1 O101 2.9146(12) . ?
K1 N101 2.9724(13) . ?
K1 N102 2.9830(15) . ?
O101 C102 1.426(2) . ?
O101 C103 1.4345(19) . ?
O102 C104 1.419(2) . ?
O102 C105 1.427(2) . ?
O103 C108 1.429(2) . ?
O103 C109 1.431(2) . ?
O104 C111 1.424(2) . ?
O104 C110 1.432(2) . ?
O105 C115 1.4319(17) . ?
O105 C114 1.4320(18) . ?
O106 C117 1.430(2) . ?
O106 C116 1.431(2) . ?
N101 C101 1.473(2) . ?
N101 C107 1.4771(19) . ?
N101 C113 1.4773(19) . ?
N102 C118 1.464(3) . ?
N102 C112 1.481(3) . ?
N102 C106 1.481(2) . ?
C101 C102 1.515(2) . ?
C103 C104 1.497(3) . ?
C105 C106 1.503(3) . ?
C107 C108 1.511(2) . ?
C109 C110 1.487(3) . ?
C111 C112 1.498(4) . ?
C113 C114 1.513(2) . ?
C115 C116 1.498(2) . ?
C117 C118 1.515(3) . ?
O201 C212 1.231(2) . ?
O202 C214 1.231(2) . ?
N201 C211 1.399(3) . ?
N201 C220 1.409(2) . ?
N201 C212 1.420(2) . ?
N202 C211 1.330(2) . ?
N202 C215 1.387(3) . ?
N203 C226 1.404(2) . ?
N203 C213 1.406(2) . ?
N203 C214 1.414(2) . ?
N204 C213 1.327(2) . ?
N204 C221 1.398(2) . ?
C201 C202 1.418(2) . ?
C201 C210 1.427(2) . ?
C201 C212 1.458(2) . ?
C202 C203 1.382(2) . ?
C203 C204 1.409(2) . ?
C204 C205 1.428(2) . ?
C204 C213 1.434(2) . ?
C205 C206 1.427(2) . ?
C205 C210 1.433(2) . ?
C206 C207 1.414(2) . ?
C206 C214 1.459(3) . ?
C207 C208 1.379(3) . ?
C208 C209 1.408(3) . ?
C209 C210 1.427(2) . ?
C209 C211 1.440(3) . ?
C215 C220 1.409(3) . ?
C215 C216 1.412(3) . ?
C216 C217 1.383(4) . ?
C217 C218 1.398(4) . ?
C218 C219 1.400(3) . ?
C219 C220 1.396(3) . ?
C221 C222 1.403(2) . ?
C221 C226 1.412(3) . ?
C222 C223 1.388(3) . ?
C223 C224 1.397(3) . ?
C224 C225 1.393(3) . ?
C225 C226 1.393(3) . ?
O301 C312 1.231(3) . ?
O302 C314 1.231(3) . ?
N301 C311 1.399(3) . ?
N301 C320 1.410(3) . ?
N301 C312 1.420(3) . ?
N302 C311 1.330(3) . ?
N302 C315 1.387(3) . ?
N303 C326 1.404(3) . ?
N303 C313 1.405(3) . ?
N303 C314 1.414(3) . ?
N304 C313 1.327(3) . ?
N304 C321 1.398(3) . ?
C301 C302 1.418(3) . ?
C301 C310 1.427(3) . ?
C301 C312 1.459(3) . ?
C302 C303 1.381(3) . ?
C303 C304 1.410(3) . ?
C304 C305 1.428(3) . ?
C304 C313 1.435(3) . ?
C305 C306 1.427(3) . ?
C305 C310 1.433(3) . ?
C306 C307 1.414(3) . ?
C306 C314 1.458(3) . ?
C307 C308 1.379(3) . ?
C308 C309 1.407(3) . ?
C309 C310 1.427(3) . ?
C309 C311 1.440(3) . ?
C315 C320 1.410(4) . ?
C315 C316 1.412(3) . ?
C316 C317 1.383(4) . ?
C317 C318 1.398(4) . ?
C318 C319 1.401(3) . ?
C319 C320 1.397(4) . ?
C321 C322 1.404(3) . ?
C321 C326 1.412(3) . ?
C322 C323 1.389(3) . ?
C323 C324 1.397(4) . ?
C324 C325 1.394(3) . ?
C325 C326 1.393(3) . ?
