#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:55:02 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239635.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_7239635
loop_
_publ_author_name
'Purkayastha, Atanu'
'Dhar, Sourab'
'Mondal, Suvra Prakash'
'Franconetti, Antonio'
'Frontera, Antonio'
'Ganguly, Rakesh'
'Kirillov, Alexander M.'
'Misra, Tarun Kumar'
_publ_section_title
;
 Metal--organic architectures driven by a multifunctional 6-aminouracil
 spacer: structures, noncovalent interactions, and conductivity
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              829
_journal_page_last               840
_journal_paper_doi               10.1039/C9CE01437C
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C24 H36 K2 N10 O15.25 S2'
_chemical_formula_weight         850.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-14 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.9540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.2528(6)
_cell_length_b                   15.7804(3)
_cell_length_c                   13.0890(2)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.58
_cell_volume                     6844.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59393
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.987
_diffrn_reflns_theta_min         2.341
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       needle
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0474
_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)+(0.0341P)²+14.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7663
_reflns_number_total             10864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01437c2.cif
_cod_data_source_block           rgtm31a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7239634--7239636.cif.

 Adding full bibliography for 7239634--7239636.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239635
_shelx_shelxl_version_number     2017/1
_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   0.876
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.06175(9) 0.53099(15) 0.3854(2) 0.0157(4) Uani 0.5 1 d D . P A 1
O1 O 0.0429(2) 0.4960(5) 0.4590(5) 0.0287(17) Uani 0.5 1 d D . P A 1
O2 O 0.05973(15) 0.6234(3) 0.3822(4) 0.0294(11) Uani 0.5 1 d D . P A 1
O3 O 0.0482(2) 0.4907(4) 0.2805(5) 0.0198(10) Uani 0.5 1 d D . P A 1
S1A S 0.05906(9) 0.51044(16) 0.3623(2) 0.0160(4) Uani 0.5 1 d D . P A 2
O1A O 0.0384(2) 0.4788(5) 0.4339(5) 0.0202(12) Uani 0.5 1 d D . P A 2
O2A O 0.05429(14) 0.6017(3) 0.3463(3) 0.0211(9) Uani 0.5 1 d D . P A 2
O3A O 0.0472(2) 0.4659(4) 0.2578(5) 0.0200(10) Uani 0.5 1 d D . P A 2
C1 C 0.11273(6) 0.49839(14) 0.43508(18) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.14105(6) 0.56282(14) 0.46160(18) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.132472 0.620097 0.448525 0.029 Uiso 1 1 calc R U . . .
C3 C 0.18199(6) 0.54439(13) 0.50726(17) 0.0203(4) Uani 1 1 d . . . . .
H3 H 0.201271 0.588934 0.525966 0.024 Uiso 1 1 calc R U . . .
C4 C 0.19455(6) 0.46047(13) 0.52540(16) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.16600(6) 0.39540(13) 0.49855(17) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.174617 0.338090 0.510702 0.025 Uiso 1 1 calc R U . . .
C6 C 0.12501(6) 0.41382(14) 0.45414(17) 0.0230(4) Uani 1 1 d . . . . .
H6 H 0.105612 0.369500 0.436964 0.028 Uiso 1 1 calc R U . . .
C7 C 0.30120(6) 0.47822(12) 0.63082(15) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.32674(6) 0.55126(12) 0.63995(15) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.38599(6) 0.45941(13) 0.71427(15) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.31898(6) 0.39814(12) 0.66505(15) 0.0158(4) Uani 1 1 d . . . . .
C11 C 0.39574(6) 0.60931(14) 0.69373(19) 0.0249(4) Uani 1 1 d . . . . .
H11A H 0.416597 0.607893 0.765958 0.037 Uiso 1 1 calc R U . . .
H11B H 0.380574 0.662457 0.684843 0.037 Uiso 1 1 calc R U . . .
H11C H 0.408467 0.605540 0.637998 0.037 Uiso 1 1 calc R U . . .
C12 C 0.37873(6) 0.30766(14) 0.74145(19) 0.0250(4) Uani 1 1 d . . . . .
H12A H 0.370891 0.287099 0.802048 0.037 Uiso 1 1 calc R U . . .
H12B H 0.408166 0.312921 0.765074 0.037 Uiso 1 1 calc R U . . .
H12C H 0.369504 0.267492 0.680866 0.037 Uiso 1 1 calc R U . . .
C13 C -0.40186(6) 0.36603(12) 0.01966(15) 0.0163(4) Uani 1 1 d . . . . .
C14 C -0.36663(6) 0.31810(13) 0.04604(16) 0.0192(4) Uani 1 1 d . . . . .
H14 H -0.368313 0.258169 0.039138 0.023 Uiso 1 1 calc R U . . .
C15 C -0.32927(6) 0.35693(12) 0.08215(16) 0.0187(4) Uani 1 1 d . . . . .
H15 H -0.305308 0.324103 0.099516 0.022 Uiso 1 1 calc R U . . .
C16 C -0.32714(6) 0.44516(12) 0.09283(15) 0.0154(4) Uani 1 1 d . . . . .
C17 C -0.36240(6) 0.49314(12) 0.06536(15) 0.0159(4) Uani 1 1 d . . . . .
H17 H -0.360786 0.553118 0.071521 0.019 Uiso 1 1 calc R U . . .
C18 C -0.40012(6) 0.45357(12) 0.02883(15) 0.0162(4) Uani 1 1 d . . . . .
H18 H -0.424181 0.486141 0.010571 0.019 Uiso 1 1 calc R U . . .
C19 C -0.22178(6) 0.48190(12) 0.19857(15) 0.0160(4) Uani 1 1 d . . . . .
C20 C -0.18849(6) 0.42411(12) 0.23747(16) 0.0177(4) Uani 1 1 d . . . . .
C21 C -0.14236(6) 0.54646(12) 0.27852(16) 0.0170(4) Uani 1 1 d . . . . .
C22 C -0.21467(6) 0.56993(12) 0.19649(15) 0.0160(4) Uani 1 1 d . . . . .
C23 C -0.11546(6) 0.40347(13) 0.32228(19) 0.0243(4) Uani 1 1 d . . . . .
H23A H -0.108641 0.377444 0.262794 0.036 Uiso 1 1 calc R U . . .
H23B H -0.122330 0.359083 0.365355 0.036 Uiso 1 1 calc R U . . .
H23C H -0.092270 0.435874 0.368773 0.036 Uiso 1 1 calc R U . . .
C24 C -0.16789(6) 0.68948(13) 0.22449(19) 0.0231(4) Uani 1 1 d . . . . .
H24A H -0.178470 0.705805 0.147677 0.035 Uiso 1 1 calc R U . . .
H24B H -0.138739 0.699876 0.253336 0.035 Uiso 1 1 calc R U . . .
H24C H -0.181191 0.723089 0.265456 0.035 Uiso 1 1 calc R U . . .
K1 K -0.02875(2) 0.60532(3) 0.39523(4) 0.02151(10) Uani 1 1 d D . . . .
K2 K -0.0089(2) 0.6583(2) 0.7715(6) 0.0183(9) Uani 0.332(17) 1 d D U P A 1
K2A K 0.000000 0.6541(4) 0.750000 0.027(4) Uani 0.34(3) 2 d DS TU P A 2
K3 K 0.500000 0.46670(4) 0.750000 0.02534(14) Uani 1 2 d DS T P . .
N1 N 0.23565(5) 0.43405(11) 0.57169(13) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.26070(5) 0.49566(10) 0.58674(13) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.36011(5) 0.39116(10) 0.70587(13) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.36815(5) 0.53744(11) 0.68234(13) 0.0176(3) Uani 1 1 d . . . . .
N5 N 0.29676(5) 0.32952(10) 0.65824(14) 0.0200(3) Uani 1 1 d . . . . .
H5A H 0.308457 0.280268 0.679798 0.024 Uiso 1 1 calc R U . . .
H5B H 0.270265 0.333082 0.632137 0.024 Uiso 1 1 calc R U . . .
N6 N -0.29027(5) 0.49105(10) 0.12798(13) 0.0171(3) Uani 1 1 d . . . . .
N7 N -0.25901(5) 0.44373(10) 0.16497(13) 0.0166(3) Uani 1 1 d . . . . .
N8 N -0.24421(5) 0.62485(11) 0.15885(14) 0.0201(3) Uani 1 1 d . . . . .
H8A H -0.238802 0.679286 0.158695 0.024 Uiso 1 1 calc R U . . .
H8B H -0.269384 0.607188 0.133812 0.024 Uiso 1 1 calc R U . . .
N9 N -0.15017(5) 0.46052(10) 0.27715(14) 0.0185(3) Uani 1 1 d . . . . .
N10 N -0.17576(5) 0.59912(10) 0.23499(13) 0.0169(3) Uani 1 1 d . . . . .
O4 O -0.48001(4) 0.37170(10) -0.06279(14) 0.0295(4) Uani 1 1 d . . . . .
O5 O -0.44540(5) 0.25134(12) -0.10493(15) 0.0375(4) Uani 1 1 d . . . . .
O6 O -0.44904(5) 0.26661(11) 0.07457(14) 0.0351(4) Uani 1 1 d . . . . .
O7 O 0.31396(4) 0.62379(9) 0.61200(12) 0.0220(3) Uani 1 1 d . . . . .
O8 O 0.42239(4) 0.45093(10) 0.74871(12) 0.0232(3) Uani 1 1 d . . . . .
O9 O -0.19173(4) 0.34619(9) 0.23964(13) 0.0227(3) Uani 1 1 d . . . . .
O10 O -0.10852(4) 0.57540(9) 0.31473(12) 0.0210(3) Uani 1 1 d . . . . .
O11 O -0.01894(12) 0.7553(2) 0.2517(4) 0.0521(11) Uani 0.5 1 d . . P A -1
O12 O 0.02874(17) 0.6764(4) 0.5917(4) 0.0650(16) Uani 0.5 1 d D U P A 1
O12A O 0.03805(15) 0.7039(3) 0.5637(4) 0.0476(13) Uani 0.5 1 d D U P A 2
O13 O 0.5225(4) 0.5899(5) 0.9164(7) 0.0304(18) Uani 0.5 1 d D U P B 1
H130 H 0.5070(14) 0.602(3) 0.946(5) 0.046 Uiso 0.5 1 d D U P C 1
H131 H 0.5348(17) 0.632(2) 0.916(6) 0.046 Uiso 0.5 1 d D U P D 1
O13A O 0.5177(6) 0.6034(7) 0.8894(11) 0.037(3) Uani 0.35 1 d D U P B 2
O13B O 0.5016(4) 0.6235(7) 0.8384(11) 0.030(3) Uani 0.15 1 d D U P B 3
O14 O 0.07463(11) 0.7548(2) 0.4700(3) 0.0316(8) Uani 0.5 1 d . . P . .
H140 H 0.0960(10) 0.763(2) 0.489(3) 0.047 Uiso 1 1 d D U . . .
H141 H 0.0665(9) 0.718(2) 0.430(3) 0.047 Uiso 1 1 d D U . . .
O15 O 0.16544(7) 0.77844(12) 0.54595(19) 0.0456(5) Uani 1 1 d D . . . .
H150 H 0.1724(10) 0.805(2) 0.504(2) 0.068 Uiso 1 1 d D U . . .
H151 H 0.1840(8) 0.749(2) 0.579(3) 0.068 Uiso 1 1 d D U . . .
O16 O 0.74781(5) 0.80263(10) 0.15200(16) 0.0312(4) Uani 1 1 d D . . . .
H160 H 0.7425(9) 0.8256(18) 0.200(2) 0.047 Uiso 1 1 d D U . . .
H161 H 0.7638(8) 0.8317(17) 0.137(2) 0.047 Uiso 1 1 d D U . . .
O17 O 0.9409(3) 0.8572(7) 0.9616(9) 0.072(3) Uani 0.25 1 d . . P . .
S2 S -0.44810(2) 0.30963(3) -0.02258(4) 0.01917(11) 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'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 '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
O3 S1 O1 112.7(4) . .
O3 S1 O2 114.7(4) . .
O1 S1 O2 111.7(4) . .
O3 S1 C1 100.8(3) . .
O1 S1 C1 106.5(4) . .
O2 S1 C1 109.6(3) . .
O3 S1 K1 100.2(3) . .
O1 S1 K1 57.7(4) . .
O2 S1 K1 67.9(2) . .
C1 S1 K1 157.64(16) . .
O3 S1 K1 45.0(3) . 2
O1 S1 K1 136.8(3) . 2
O2 S1 K1 69.8(2) . 2
C1 S1 K1 113.54(15) . 2
K1 S1 K1 86.97(7) . 2
O3 S1 K2 35.2(3) . 5_566
O1 S1 K2 78.8(3) . 5_566
O2 S1 K2 140.5(3) . 5_566
C1 S1 K2 102.90(16) . 5_566
K1 S1 K2 89.90(14) . 5_566
K1 S1 K2 77.06(11) 2 5_566
S1 O1 K1 160.5(5) . 5_566
S1 O1 K1 97.6(4) . .
K1 O1 K1 101.8(3) 5_566 .
S1 O2 K1 87.0(2) . .
S1 O2 K1 86.6(2) . 2
K1 O2 K1 94.88(12) . 2
S1 O3 K2 127.0(4) . 5_566
S1 O3 K1 113.8(4) . 2
K2 O3 K1 113.1(2) 5_566 2
S1 O3 K2 112.0(4) . 6_565
K2 O3 K2 18.0(3) 5_566 6_565
K1 O3 K2 119.1(2) 2 6_565
O2A S1A O1A 111.9(4) . .
O2A S1A O3A 111.0(4) . .
O1A S1A O3A 112.9(4) . .
O2A S1A C1 103.2(2) . .
O1A S1A C1 106.7(3) . .
O3A S1A C1 110.7(3) . .
C1 S1A K2A 122.10(15) . 5_566
C1 S1A K1 118.06(15) . 2
O2A S1A K1 62.8(2) . .
O1A S1A K1 54.9(3) . .
O3A S1A K1 109.2(3) . .
C1 S1A K1 140.10(12) . .
K2A S1A K1 86.76(9) 5_566 .
K1 S1A K1 86.85(7) 2 .
S1A O1A K1 101.6(4) . .
K1 O1A K1 98.7(2) 5_566 .
K1 O1A K2A 99.4(2) 5_566 5_566
K1 O1A K2A 101.9(2) . 5_566
S1A O2A K1 93.3(2) . .
K1 O2A K1 104.24(13) 2 .
C2 C1 C6 120.23(19) . .
C2 C1 S1 115.77(18) . .
C6 C1 S1 123.89(18) . .
C2 C1 S1A 126.05(18) . .
C6 C1 S1A 113.41(18) . .
C1 C2 C3 120.5(2) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 119.7(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 119.80(18) . .
C3 C4 N1 124.62(18) . .
C5 C4 N1 115.58(17) . .
C6 C5 C4 120.53(19) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 119.2(2) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
N2 C7 C10 126.68(17) . .
N2 C7 C8 113.88(16) . .
C10 C7 C8 119.43(17) . .
O7 C8 N4 119.29(18) . .
O7 C8 C7 124.07(18) . .
N4 C8 C7 116.63(17) . .
O8 C9 N4 121.69(19) . .
O8 C9 N3 121.72(19) . .
N4 C9 N3 116.59(17) . .
N5 C10 N3 119.02(17) . .
N5 C10 C7 121.50(17) . .
N3 C10 C7 119.47(17) . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 120.67(18) . .
C18 C13 S2 122.43(15) . .
C14 C13 S2 116.88(15) . .
C15 C14 C13 120.61(18) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.21(18) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 120.15(18) . .
C17 C16 N6 116.33(17) . .
C15 C16 N6 123.49(17) . .
C16 C17 C18 120.41(18) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 118.94(18) . .
C13 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
N7 C19 C22 125.54(17) . .
N7 C19 C20 114.30(17) . .
C22 C19 C20 120.16(17) . .
O9 C20 N9 119.11(18) . .
O9 C20 C19 124.70(18) . .
N9 C20 C19 116.17(17) . .
O10 C21 N9 122.64(18) . .
O10 C21 N10 121.08(18) . .
N9 C21 N10 116.28(16) . .
N8 C22 N10 118.81(17) . .
N8 C22 C19 122.16(18) . .
N10 C22 C19 119.03(17) . .
N9 C23 H23A 109.5 . .
N9 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N9 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N10 C24 H24A 109.5 . .
N10 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N10 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 K1 O10 75.47(16) 5_566 .
O1 K1 O1A 8.7(2) 5_566 5_566
O10 K1 O1A 80.16(15) . 5_566
O1 K1 O6 108.84(18) 5_566 4_455
O10 K1 O6 84.68(5) . 4_455
O1 K1 O3 98.43(18) 5_566 2
O10 K1 O3 68.71(14) . 2
O6 K1 O3 135.54(11) 4_455 2
O1 K1 O3A 89.23(18) 5_566 2
O10 K1 O3A 68.72(14) . 2
O6 K1 O3A 143.16(12) 4_455 2
O3 K1 O3A 9.64(10) 2 2
O1 K1 O12 80.92(19) 5_566 .
O10 K1 O12 137.44(12) . .
O6 K1 O12 70.08(12) 4_455 .
O3 K1 O12 150.74(17) 2 .
O1 K1 O1 78.2(3) 5_566 .
O10 K1 O1 133.78(15) . .
O6 K1 O1 140.19(14) 4_455 .
O3 K1 O1 78.53(17) 2 .
O12 K1 O1 72.68(17) . .
O1 K1 O2A 133.37(17) 5_566 2
O10 K1 O2A 71.55(10) . 2
O6 K1 O2A 100.00(9) 4_455 2
O3 K1 O2A 38.80(12) 2 2
O12 K1 O2A 144.56(16) . 2
O1 K1 O2A 102.13(16) . 2
O10 K1 O1A 127.46(14) . .
O1A K1 O1A 81.3(2) 5_566 .
O6 K1 O1A 147.47(14) 4_455 .
O3A K1 O1A 65.79(17) 2 .
O2A K1 O1A 95.84(15) 2 .
O10 K1 O12A 145.14(12) . .
O1A K1 O12A 86.36(16) 5_566 .
O6 K1 O12A 66.94(12) 4_455 .
O3A K1 O12A 145.51(18) 2 .
O2A K1 O12A 131.08(13) 2 .
O1A K1 O12A 81.22(17) . .
O1 K1 O11 167.18(19) 5_566 .
O10 K1 O11 102.35(8) . .
O6 K1 O11 58.35(9) 4_455 .
O3 K1 O11 92.37(12) 2 .
O12 K1 O11 93.03(15) . .
O1 K1 O11 110.91(18) . .
K2 K2 O12 159.4(9) 2_556 2_556
K2 K2 O5 81.7(7) 2_556 4_455
O12 K2 O5 109.3(3) 2_556 4_455
K2 K2 O3 103.3(4) 2_556 5_566
O12 K2 O3 92.3(3) 2_556 5_566
O5 K2 O3 99.1(3) 4_455 5_566
K2 K2 O5 77.4(6) 2_556 3_556
O12 K2 O5 82.4(3) 2_556 3_556
O5 K2 O5 109.65(17) 4_455 3_556
O3 K2 O5 150.9(3) 5_566 3_556
K2 K2 O3 58.7(4) 2_556 6_566
O12 K2 O3 117.7(3) 2_556 6_566
O5 K2 O3 131.2(3) 4_455 6_566
O3 K2 O3 67.4(3) 5_566 6_566
O5 K2 O3 89.7(2) 3_556 6_566
K2 K2 O12 14.2(6) 2_556 .
O12 K2 O12 165.7(3) 2_556 .
O5 K2 O12 67.8(2) 4_455 .
O3 K2 O12 101.9(3) 5_566 .
O5 K2 O12 85.5(2) 3_556 .
O3 K2 O12 69.7(2) 6_566 .
K2 K2 S2 95.4(6) 2_556 3_556
O12 K2 S2 65.1(2) 2_556 3_556
O5 K2 S2 106.22(12) 4_455 3_556
O3 K2 S2 150.4(3) 5_566 3_556
O5 K2 S2 19.25(7) 3_556 3_556
O3 K2 S2 105.0(2) 6_566 3_556
O12 K2 S2 101.8(2) . 3_556
K2 K2 S1 88.9(5) 2_556 5_566
O12 K2 S1 108.7(3) 2_556 5_566
O5 K2 S1 86.67(18) 4_455 5_566
O3 K2 S1 17.88(15) 5_566 5_566
O5 K2 S1 156.5(3) 3_556 5_566
O3 K2 S1 66.84(17) 6_566 5_566
O12 K2 S1 85.3(2) . 5_566
S2 K2 S1 166.85(18) 3_556 5_566
K2 K2 K1 124.4(8) 2_556 2_556
O12 K2 K1 40.3(2) 2_556 2_556
O5 K2 K1 148.2(3) 4_455 2_556
O3 K2 K1 92.4(2) 5_566 2_556
O5 K2 K1 65.30(15) 3_556 2_556
O3 K2 K1 80.60(16) 6_566 2_556
O12 K2 K1 138.4(2) . 2_556
S2 K2 K1 57.99(10) 3_556 2_556
S1 K2 K1 109.49(13) 5_566 2_556
K2 K2 K1 114.08(15) 2_556 6_566
O12 K2 K1 72.3(2) 2_556 6_566
O5 K2 K1 131.54(19) 4_455 6_566
O3 K2 K1 34.30(16) 5_566 6_566
O5 K2 K1 118.34(18) 3_556 6_566
O3 K2 K1 58.06(12) 6_566 6_566
O12 K2 K1 120.6(2) . 6_566
S2 K2 K1 116.62(16) 3_556 6_566
S1 K2 K1 50.54(7) 5_566 6_566
K1 K2 K1 59.03(8) 2_556 6_566
K2 K2 K1 46.0(7) 2_556 .
O12 K2 K1 154.2(3) 2_556 .
O5 K2 K1 54.66(14) 4_455 .
O3 K2 K1 72.9(2) 5_566 .
O5 K2 K1 120.6(2) 3_556 .
O3 K2 K1 76.72(19) 6_566 .
O12 K2 K1 35.32(14) . .
S2 K2 K1 134.94(18) 3_556 .
S1 K2 K1 55.07(11) 5_566 .
K1 K2 K1 156.39(13) 2_556 .
K1 K2 K1 102.51(10) 6_566 .
O5 K2A O5 110.1(3) 3_556 4_455
O5 K2A O1A 161.19(17) 3_556 5_566
O5 K2A O1A 79.70(15) 4_455 5_566
O5 K2A O1A 79.70(15) 3_556 6_566
O5 K2A O1A 161.19(17) 4_455 6_566
O3A K2A O12A 126.2(2) 5_566 .
O3A K2A O12A 76.96(16) 6_566 .
O5 K2A O12A 90.72(15) 3_556 .
O5 K2A O12A 73.19(13) 4_455 .
O1A K2A O12A 76.47(17) 5_566 .
O1A K2A O12A 123.9(2) 6_566 .
O5 K2A O12A 73.19(13) 3_556 2_556
O5 K2A O12A 90.72(15) 4_455 2_556
O5 K2A S1A 161.29(19) 3_556 5_566
O5 K2A S1A 86.80(8) 4_455 5_566
O5 K2A S1A 86.80(8) 3_556 6_566
O5 K2A S1A 161.29(19) 4_455 6_566
O3A K2A K1 85.14(16) 5_566 .
O3A K2A K1 79.85(17) 6_566 .
O5 K2A K1 133.53(11) 3_556 .
O5 K2A K1 60.57(4) 4_455 .
O1A K2A K1 36.90(14) 5_566 .
O1A K2A K1 124.7(2) 6_566 .
O12A K2A K1 42.99(9) . .
O12A K2A K1 144.56(9) 2_556 .
S1A K2A K1 61.46(7) 5_566 .
S1A K2A K1 102.11(13) 6_566 .
O5 K2A K1 60.57(4) 3_556 2_556
O5 K2A K1 133.53(11) 4_455 2_556
K1 K2A K1 160.16(18) . 2_556
O13B K3 O8 87.8(3) . .
O13B K3 O8 101.7(3) 2_656 .
O8 K3 O8 169.58(7) . 2_656
O8 K3 O4 89.62(5) . 2
O8 K3 O4 84.71(5) 2_656 2
O8 K3 O4 84.71(5) . 1_656
O8 K3 O4 89.62(5) 2_656 1_656
O4 K3 O4 113.96(7) 2 1_656
O8 K3 O13A 94.3(4) . .
O8 K3 O13A 93.8(4) 2_656 .
O4 K3 O13A 161.3(3) 2 .
O4 K3 O13A 84.6(3) 1_656 .
O8 K3 O13A 93.8(4) . 2_656
O8 K3 O13A 94.3(4) 2_656 2_656
O4 K3 O13A 84.6(3) 2 2_656
O4 K3 O13A 161.3(3) 1_656 2_656
O8 K3 O13 92.4(3) . 2_656
O8 K3 O13 94.8(3) 2_656 2_656
O4 K3 O13 76.64(19) 2 2_656
O4 K3 O13 168.9(2) 1_656 2_656
O8 K3 O13 94.8(3) . .
O8 K3 O13 92.4(3) 2_656 .
O4 K3 O13 168.9(2) 2 .
O4 K3 O13 76.64(19) 1_656 .
O13 K3 O13 93.0(4) 2_656 .
O8 K3 K2 89.58(10) . 4_546
O8 K3 K2 80.01(10) 2_656 4_546
O4 K3 K2 53.73(9) 2 4_546
O4 K3 K2 60.47(10) 1_656 4_546
O13 K3 K2 130.3(2) 2_656 4_546
O13 K3 K2 136.3(2) . 4_546
O8 K3 K2 80.01(10) . 3_545
O8 K3 K2 89.58(10) 2_656 3_545
O4 K3 K2 60.47(10) 2 3_545
O4 K3 K2 53.73(9) 1_656 3_545
O13 K3 K2 136.3(2) 2_656 3_545
O13 K3 K2 130.3(2) . 3_545
K2 K3 K2 11.5(2) 4_546 3_545
N2 N1 C4 112.92(16) . .
N1 N2 C7 118.39(16) . .
C10 N3 C9 123.20(17) . .
C10 N3 C12 119.58(17) . .
C9 N3 C12 117.21(16) . .
C9 N4 C8 124.63(17) . .
C9 N4 C11 116.14(16) . .
C8 N4 C11 119.23(17) . .
C10 N5 H5A 120.0 . .
C10 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
N7 N6 C16 113.53(16) . .
N6 N7 C19 118.05(16) . .
C22 N8 H8A 120.0 . .
C22 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C21 N9 C20 124.89(16) . .
C21 N9 C23 117.41(16) . .
C20 N9 C23 117.69(16) . .
C22 N10 C21 123.37(16) . .
C22 N10 C24 119.33(16) . .
C21 N10 C24 117.19(16) . .
S2 O4 K3 128.56(10) . 1_454
S2 O5 K2 141.75(19) . 4_445
S2 O5 K2A 132.79(11) . 3_444
K2 O5 K2A 10.57(18) 4_445 3_444
S2 O5 K2 122.7(2) . 3_444
K2 O5 K2 20.9(4) 4_445 3_444
S2 O6 K1 130.99(10) . 4_445
C9 O8 K3 156.74(14) . .
C21 O10 K1 167.92(14) . .
K2 O12 K1 111.0(3) 2_556 .
K2 O12 K2 6.4(3) 2_556 .
K1 O12 K2 106.7(2) . .
K1 O12A K2A 90.27(13) . .
K3 O13 H130 119(4) . .
K3 O13 H131 125(5) . .
H130 O13 H131 106(3) . .
H140 O14 H141 118(3) . .
H150 O15 H151 107(3) . .
H160 O16 H161 107(2) . .
O5 S2 O4 113.60(11) . .
O5 S2 O6 112.51(12) . .
O4 S2 O6 112.80(11) . .
O5 S2 C13 105.34(10) . .
O4 S2 C13 106.95(9) . .
O6 S2 C13 104.78(9) . .
O5 S2 K2 38.08(15) . 3_444
O4 S2 K2 89.24(11) . 3_444
O6 S2 K2 98.97(13) . 3_444
C13 S2 K2 142.75(15) . 3_444
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.438(5) .
S1 O1 1.455(8) .
S1 O2 1.460(5) .
S1 C1 1.767(4) .
S1 K1 3.443(3) .
S1 K1 3.647(3) 2
S1 K2 3.742(6) 5_566
O1 K1 2.662(8) 5_566
O1 K1 2.934(9) .
O2 K1 3.194(5) .
O2 K1 3.429(5) 2
O3 K2 2.697(7) 5_566
O3 K1 2.820(7) 2
O3 K2 3.072(9) 6_565
S1A O2A 1.457(5) .
S1A O1A 1.458(7) .
S1A O3A 1.467(5) .
S1A C1 1.815(4) .
S1A K2A 3.339(6) 5_566
S1A K1 3.506(3) 2
S1A K1 3.594(3) .
O1A K1 2.719(7) 5_566
O1A K1 3.004(8) .
O1A K2A 3.131(8) 5_566
O2A K1 2.978(4) 2
O2A K1 3.203(5) .
O3A K2A 2.500(8) 5_566
O3A K1 2.897(8) 2
C1 C2 1.383(3) .
C1 C6 1.399(3) .
C2 C3 1.391(3) .
C2 H2 0.9500 .
C3 C4 1.391(3) .
C3 H3 0.9500 .
C4 C5 1.396(3) .
C4 N1 1.428(2) .
C5 C6 1.392(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N2 1.373(2) .
C7 C10 1.414(3) .
C7 C8 1.442(3) .
C8 O7 1.239(2) .
C8 N4 1.391(2) .
C9 O8 1.214(2) .
C9 N4 1.381(3) .
C9 N3 1.391(3) .
C10 N5 1.322(2) .
C10 N3 1.368(2) .
C11 N4 1.468(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N3 1.475(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.386(3) .
C13 C14 1.393(3) .
C13 S2 1.772(2) .
C14 C15 1.382(3) .
C14 H14 0.9500 .
C15 C16 1.399(3) .
C15 H15 0.9500 .
C16 C17 1.394(3) .
C16 N6 1.420(2) .
C17 C18 1.397(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N7 1.373(2) .
C19 C22 1.414(3) .
C19 C20 1.435(3) .
C20 O9 1.236(2) .
C20 N9 1.395(2) .
C21 O10 1.212(2) .
C21 N9 1.383(3) .
C21 N10 1.394(2) .
C22 N8 1.314(2) .
C22 N10 1.370(2) .
C23 N9 1.471(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 N10 1.468(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
K1 O10 2.6867(14) .
K1 O6 2.7310(17) 4_455
K1 O12 2.902(6) .
K1 O12A 3.047(5) .
K1 O11 3.113(5) .
K2 K2 0.976(17) 2_556
K2 O12 2.152(11) 2_556
K2 O5 2.666(6) 4_455
K2 O5 2.703(6) 3_556
K2 O12 3.085(10) .
K2 S2 3.690(6) 3_556
K2A O5 2.678(4) 3_556
K2A O5 2.678(4) 4_455
K2A O12A 3.255(5) .
K2A O12A 3.255(5) 2_556
K3 O13B 2.724(10) .
K3 O13B 2.724(10) 2_656
K3 O8 2.7417(14) .
K3 O8 2.7417(14) 2_656
K3 O4 2.7514(17) 2
K3 O4 2.7514(17) 1_656
K3 O13A 2.755(11) .
K3 O13A 2.755(11) 2_656
K3 O13 2.823(7) 2_656
K3 O13 2.823(7) .
N1 N2 1.283(2) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 N7 1.282(2) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
O4 S2 1.4482(16) .
O5 S2 1.4448(17) .
O6 S2 1.4517(17) .
O13 H130 0.80(2) .
O13 H131 0.80(2) .
O14 H140 0.72(3) .
O14 H141 0.77(3) .
O15 H150 0.791(18) .
O15 H151 0.798(18) .
O16 H160 0.797(17) .
O16 H161 0.798(17) .
