#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:21:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061192.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_7061192
loop_
_publ_author_name
'Li, Haibo'
'Wang, Yanna'
'Wei, Zhenghe'
'Xia, Lianghong'
'Li, Zhimin'
'Zhang, Tonglai'
_publ_section_title
;
 Alkaline metal and alkaline earth metal salts of
 di(1H-tetrazol-5-yl)methanone (DTO): energetic catalysts for ammonium
 perchlorate decomposition
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4462
_journal_page_last               4469
_journal_paper_doi               10.1039/D1NJ04594F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C3 H2 K2 N8 O2'
_chemical_formula_sum            'C3 H2 K2 N8 O2'
_chemical_formula_weight         260.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1376(14)
_cell_length_b                   17.029(3)
_cell_length_c                   7.6232(15)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.2429
_cell_volume                     862.8(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6315
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.109
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 1377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+0.7564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                3419
_reflns_number_total             3493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04594f2.cif
_cod_data_source_block           bwn18008
_cod_depositor_comments
'Adding full bibliography for 7061189--7061194.cif.'
_cod_database_code               7061192
_shelx_shelxl_version_number     2018/3
_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_max   0.862
_shelx_estimated_absorpt_t_min   0.803
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 O3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.41658(13) 0.69837(5) 0.73024(11) 0.01803(19) Uani 1 1 d . . . . .
K2 K 0.67146(12) 0.44466(5) -0.00943(11) 0.01646(19) Uani 1 1 d . . . . .
K3 K 1.27831(13) 0.30698(5) 0.60464(12) 0.0194(2) Uani 1 1 d . . . . .
K4 K 0.96351(13) 0.05529(5) 0.64772(11) 0.01726(19) Uani 1 1 d . . . . .
O1 O 0.8139(4) 0.96627(17) 1.3056(4) 0.0197(6) Uani 1 1 d . . . . .
O2 O 0.5167(4) 0.53626(18) 0.6482(4) 0.0197(6) Uani 1 1 d . . . . .
O3 O 0.7814(5) 0.29450(19) 0.0687(4) 0.0264(7) Uani 1 1 d . . . . .
H3A H 0.927567 0.293897 0.143601 0.032 Uiso 1 1 calc R U . . .
H3B H 0.762054 0.267884 -0.052085 0.032 Uiso 1 1 calc R U . . .
O4 O 1.0671(4) 0.20834(19) 0.7445(4) 0.0206(6) Uani 1 1 d . . . . .
H4A H 0.951202 0.225909 0.724837 0.025 Uiso 1 1 d R U . . .
H4B H 1.157882 0.211119 0.851847 0.025 Uiso 1 1 d R U . . .
N1 N 0.9946(5) 1.1118(2) 1.3105(5) 0.0173(7) Uani 1 1 d . . . . .
N2 N 1.1040(5) 1.1687(2) 1.2723(5) 0.0184(7) Uani 1 1 d . . . . .
N3 N 1.1463(5) 1.1478(2) 1.1223(5) 0.0182(7) Uani 1 1 d . . . . .
N4 N 1.0654(5) 1.0780(2) 1.0581(5) 0.0169(7) Uani 1 1 d . . . . .
N5 N 0.6913(5) 0.8672(2) 0.9982(5) 0.0172(7) Uani 1 1 d . . . . .
N6 N 0.6703(5) 0.8333(2) 0.8341(5) 0.0193(7) Uani 1 1 d . . . . .
N7 N 0.7755(5) 0.8733(2) 0.7514(5) 0.0196(7) Uani 1 1 d . . . . .
N8 N 0.8642(5) 0.9350(2) 0.8593(4) 0.0175(7) Uani 1 1 d . . . . .
N9 N 0.4243(5) 0.6427(2) 0.3578(4) 0.0178(7) Uani 1 1 d . . . . .
N10 N 0.4024(5) 0.6775(2) 0.1928(5) 0.0199(8) Uani 1 1 d . . . . .
N11 N 0.4827(5) 0.6319(2) 0.0965(5) 0.0192(7) Uani 1 1 d . . . . .
N12 N 0.5588(5) 0.5664(2) 0.1965(5) 0.0181(7) Uani 1 1 d . . . . .
N13 N 0.6710(5) 0.3866(2) 0.6316(5) 0.0170(7) Uani 1 1 d . . . . .
N14 N 0.7821(5) 0.3309(2) 0.5950(5) 0.0186(8) Uani 1 1 d . . . . .
N15 N 0.8446(5) 0.3543(2) 0.4591(5) 0.0174(7) Uani 1 1 d . . . . .
N16 N 0.7742(5) 0.42710(19) 0.4037(5) 0.0159(7) Uani 1 1 d . . . . .
C1 C 0.9735(5) 1.0571(3) 1.1768(5) 0.0126(7) Uani 1 1 d . . . . .
C2 C 0.8637(6) 0.9830(2) 1.1729(5) 0.0132(8) Uani 1 1 d . . . . .
C7 C 0.8107(5) 0.9291(2) 1.0097(5) 0.0120(8) Uani 1 1 d . . . . .
C4 C 0.5206(6) 0.5753(2) 0.3557(5) 0.0142(8) Uani 1 1 d . . . . .
C5 C 0.5669(6) 0.5202(2) 0.5144(5) 0.0140(7) Uani 1 1 d . . . . .
C6 C 0.6698(5) 0.4450(3) 0.5122(5) 0.0127(7) 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'
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
K4 K1 K3 101.01(3) 2_656 2_756 y
O2 K1 K3 93.52(6) . 2_756 y
O2 K1 K4 55.48(6) . 2_656 y
O2 K1 N1 80.46(9) . 2_647 y
O2 K1 N2 63.26(8) . 2_747 y
O2 K1 N3 61.34(9) . 2_747 y
O2 K1 N9 54.65(8) . . y
O2 K1 N14 123.52(8) . 2_656 y
O2 K1 N15 143.56(9) . 2_656 y
O3 K1 K3 120.76(7) 2_656 2_756 y
O3 K1 K4 112.83(7) 2_656 2_656 y
O3 K1 O2 145.72(8) 2_656 . y
O3 K1 N1 73.02(9) 2_656 2_647 y
O3 K1 N2 138.50(9) 2_656 2_747 y
O3 K1 N3 126.28(9) 2_656 2_747 y
O3 K1 N9 147.75(9) 2_656 . y
O3 K1 N14 81.52(9) 2_656 2_656 y
O3 K1 N15 58.04(8) 2_656 2_656 y
N1 K1 K3 141.37(7) 2_647 2_756 y
N1 K1 K4 44.71(6) 2_647 2_656 y
N1 K1 N2 143.67(9) 2_647 2_747 y
N1 K1 N14 96.63(9) 2_647 2_656 y
N1 K1 N15 88.63(10) 2_647 2_656 y
N2 K1 K3 49.38(6) 2_747 2_756 y
N2 K1 K4 108.66(6) 2_747 2_656 y
N3 K1 K3 70.66(7) 2_747 2_756 y
N3 K1 K4 115.57(7) 2_747 2_656 y
N3 K1 N1 133.61(10) 2_747 2_647 y
N3 K1 N2 22.42(8) 2_747 2_747 y
N3 K1 N14 125.51(9) 2_747 2_656 y
N3 K1 N15 137.75(10) 2_747 2_656 y
N6 K1 K3 54.17(7) . 2_756 y
N6 K1 K4 152.68(8) . 2_656 y
N6 K1 O2 128.95(9) . . y
N6 K1 O3 77.50(9) . 2_656 y
N6 K1 N1 149.97(10) . 2_647 y
N6 K1 N2 65.84(9) . 2_747 y
N6 K1 N3 70.26(10) . 2_747 y
N6 K1 N9 106.69(10) . . y
N6 K1 N11 100.60(11) . 1_556 y
N6 K1 N14 73.17(10) . 2_656 y
N6 K1 N15 70.73(10) . 2_656 y
N9 K1 K3 52.61(7) . 2_756 y
N9 K1 K4 50.81(7) . 2_656 y
N9 K1 N1 95.44(10) . 2_647 y
N9 K1 N2 65.90(9) . 2_747 y
N9 K1 N3 83.69(10) . 2_747 y
N9 K1 N14 69.79(9) . 2_656 y
N9 K1 N15 92.47(9) . 2_656 y
N11 K1 K3 142.91(8) 1_556 2_756 y
N11 K1 K4 106.70(8) 1_556 2_656 y
N11 K1 O2 82.66(9) 1_556 . y
N11 K1 O3 69.75(9) 1_556 2_656 y
N11 K1 N1 74.57(10) 1_556 2_647 y
N11 K1 N2 97.73(10) 1_556 2_747 y
N11 K1 N3 75.32(10) 1_556 2_747 y
N11 K1 N9 137.30(10) 1_556 . y
N11 K1 N14 151.25(10) 1_556 2_656 y
N11 K1 N15 127.77(10) 1_556 2_656 y
N14 K1 K3 55.26(6) 2_656 2_756 y
N14 K1 K4 83.17(7) 2_656 2_656 y
N14 K1 N2 104.63(9) 2_656 2_747 y
N15 K1 K3 73.76(6) 2_656 2_756 y
N15 K1 K4 92.82(7) 2_656 2_656 y
N15 K1 N2 121.47(9) 2_656 2_747 y
N15 K1 N14 23.48(8) 2_656 2_656 y
K4 K2 K3 176.02(3) 2_756 1_454 y
O1 K2 K3 45.78(5) 2_646 1_454 y
O1 K2 K4 137.56(6) 2_646 2_756 y
O1 K2 C7 39.87(8) 2_646 2_646 y
O2 K2 K3 73.60(7) 1_554 1_454 y
O2 K2 K4 110.13(7) 1_554 2_756 y
O2 K2 O1 51.69(7) 1_554 2_646 y
O2 K2 N4 62.54(9) 1_554 2_746 y
O2 K2 N5 102.60(9) 1_554 2_646 y
O2 K2 N8 111.60(9) 1_554 2_746 y
O2 K2 N13 57.65(9) 1_554 1_554 y
O2 K2 N16 151.01(9) 1_554 . y
O2 K2 C7 89.32(9) 1_554 2_646 y
O3 K2 K3 70.98(7) . 1_454 y
O3 K2 K4 105.09(7) . 2_756 y
O3 K2 O1 113.37(9) . 2_646 y
O3 K2 O2 134.47(9) . 1_554 y
O3 K2 N4 126.41(10) . 2_746 y
O3 K2 N5 75.78(10) . 2_646 y
O3 K2 N8 71.27(10) . 2_746 y
O3 K2 N12 133.02(10) . . y
O3 K2 N13 77.56(10) . 1_554 y
O3 K2 N16 74.30(9) . . y
O3 K2 C7 97.95(10) . 2_646 y
N4 K2 K3 130.07(7) 2_746 1_454 y
N4 K2 K4 52.60(6) 2_746 2_756 y
N4 K2 O1 111.24(8) 2_746 2_646 y
N4 K2 N8 57.37(9) 2_746 2_746 y
N4 K2 C7 135.59(10) 2_746 2_646 y
N5 K2 K3 50.83(7) 2_646 1_454 y
N5 K2 K4 128.23(7) 2_646 2_756 y
N5 K2 O1 51.03(8) 2_646 2_646 y
N5 K2 N4 157.80(9) 2_646 2_746 y
N5 K2 N8 143.45(10) 2_646 2_746 y
N5 K2 N16 78.67(10) 2_646 . y
N5 K2 C7 22.38(10) 2_646 2_646 y
N8 K2 K3 127.66(7) 2_746 1_454 y
N8 K2 K4 50.13(7) 2_746 2_756 y
N8 K2 O1 161.48(8) 2_746 2_646 y
N8 K2 C7 158.51(9) 2_746 2_646 y
N12 K2 K3 124.13(8) . 1_454 y
N12 K2 K4 57.96(7) . 2_756 y
N12 K2 O1 82.23(9) . 2_646 y
N12 K2 O2 90.74(9) . 1_554 y
N12 K2 N4 80.67(10) . 2_746 y
N12 K2 N5 83.29(10) . 2_646 y
N12 K2 N8 108.10(10) . 2_746 y
N12 K2 N13 148.30(10) . 1_554 y
N12 K2 N16 60.45(9) . . y
N12 K2 C7 65.15(10) . 2_646 y
N13 K2 K3 49.39(7) 1_554 1_454 y
N13 K2 K4 131.10(7) 1_554 2_756 y
N13 K2 O1 76.13(8) 1_554 2_646 y
N13 K2 N4 85.87(9) 1_554 2_746 y
N13 K2 N5 100.16(10) 1_554 2_646 y
N13 K2 N8 87.92(10) 1_554 2_746 y
N13 K2 N16 151.24(10) 1_554 . y
N13 K2 C7 108.32(10) 1_554 2_646 y
N16 K2 K3 123.73(7) . 1_454 y
N16 K2 K4 53.55(7) . 2_756 y
N16 K2 O1 120.83(9) . 2_646 y
N16 K2 N4 106.14(10) . 2_746 y
N16 K2 N8 77.61(10) . 2_746 y
N16 K2 C7 81.60(10) . 2_646 y
C7 K2 K3 61.49(7) 2_646 1_454 y
C7 K2 K4 119.25(7) 2_646 2_756 y
K1 K3 K4 109.35(2) 2_746 2_756 y
K1 K3 H4B 118.9 2_746 . y
K2 K3 K1 108.38(3) 1_656 2_746 y
K2 K3 K4 80.12(3) 1_656 2_756 y
K2 K3 H4B 98.6 1_656 . y
K4 K3 H4B 129.1 2_756 . y
O1 K3 K1 137.51(6) 2_747 2_746 y
O1 K3 K2 56.14(6) 2_747 1_656 y
O1 K3 K4 35.27(5) 2_747 2_756 y
O1 K3 H4B 103.2 2_747 . y
O1 K3 N2 140.76(9) 2_747 1_544 y
O1 K3 N5 54.04(8) 2_747 2_747 y
O1 K3 N9 155.83(9) 2_747 2_746 y
O1 K3 N10 135.97(9) 2_747 2_746 y
O1 K3 N13 81.48(9) 2_747 1_655 y
O1 K3 N15 63.08(9) 2_747 . y
O4 K3 K1 115.92(7) . 2_746 y
O4 K3 K2 114.45(7) . 1_656 y
O4 K3 K4 122.81(7) . 2_756 y
O4 K3 O1 106.04(9) . 2_747 y
O4 K3 H4B 17.1 . . y
O4 K3 N2 75.89(9) . 1_544 y
O4 K3 N5 71.10(9) . 2_747 y
O4 K3 N7 136.08(10) . 2_746 y
O4 K3 N9 83.07(9) . 2_746 y
O4 K3 N10 77.33(9) . 2_746 y
O4 K3 N13 150.96(9) . 1_655 y
O4 K3 N15 70.46(9) . . y
N2 K3 K1 51.78(6) 1_544 2_746 y
N2 K3 K2 159.38(6) 1_544 1_656 y
N2 K3 K4 110.05(7) 1_544 2_756 y
N2 K3 H4B 88.8 1_544 . y
N2 K3 N9 62.71(8) 1_544 2_746 y
N5 K3 K1 146.99(7) 2_747 2_746 y
N5 K3 K2 46.65(7) 2_747 1_656 y
N5 K3 K4 89.24(7) 2_747 2_756 y
N5 K3 H4B 58.6 2_747 . y
N5 K3 N2 146.96(9) 2_747 1_544 y
N5 K3 N9 111.16(9) 2_747 2_746 y
N5 K3 N10 88.42(9) 2_747 2_746 y
N7 K3 K1 61.76(8) 2_746 2_746 y
N7 K3 K2 106.54(8) 2_746 1_656 y
N7 K3 K4 49.38(8) 2_746 2_756 y
N7 K3 O1 83.77(10) 2_746 2_747 y
N7 K3 H4B 153.2 2_746 . y
N7 K3 N2 70.87(10) 2_746 1_544 y
N7 K3 N5 137.21(11) 2_746 2_747 y
N7 K3 N9 105.43(10) 2_746 2_746 y
N7 K3 N10 124.82(10) 2_746 2_746 y
N7 K3 N13 71.82(10) 2_746 1_655 y
N7 K3 N15 77.12(10) 2_746 . y
N9 K3 K1 43.77(6) 2_746 2_746 y
N9 K3 K2 99.69(6) 2_746 1_656 y
N9 K3 K4 152.00(6) 2_746 2_756 y
N9 K3 H4B 78.8 2_746 . y
N10 K3 K1 63.85(7) 2_746 2_746 y
N10 K3 K2 82.01(7) 2_746 1_656 y
N10 K3 K4 157.47(7) 2_746 2_756 y
N10 K3 H4B 67.2 2_746 . y
N10 K3 N2 83.18(9) 2_746 1_544 y
N10 K3 N9 22.91(8) 2_746 2_746 y
N13 K3 K1 65.33(7) 1_655 2_746 y
N13 K3 K2 46.32(7) 1_655 1_656 y
N13 K3 K4 79.58(7) 1_655 2_756 y
N13 K3 H4B 134.4 1_655 . y
N13 K3 N2 116.25(9) 1_655 1_544 y
N13 K3 N5 92.93(10) 1_655 2_747 y
N13 K3 N9 80.39(9) 1_655 2_746 y
N13 K3 N10 78.17(9) 1_655 2_746 y
N15 K3 K1 124.84(7) . 2_746 y
N15 K3 K2 117.91(8) . 1_656 y
N15 K3 K4 55.30(7) . 2_756 y
N15 K3 H4B 83.0 . . y
N15 K3 N2 81.97(10) . 1_544 y
N15 K3 N5 88.16(10) . 2_747 y
N15 K3 N9 140.25(9) . 2_746 y
N15 K3 N10 146.93(9) . 2_746 y
N15 K3 N13 134.86(10) . 1_655 y
K1 K4 H4A 58.9 2_646 . y
K2 K4 K1 174.24(3) 2_746 2_646 y
K2 K4 H4A 115.4 2_746 . y
O1 K4 K1 74.69(7) 1_544 2_646 y
O1 K4 K2 110.45(7) 1_544 2_746 y
O1 K4 O2 52.25(7) 1_544 2_646 y
O1 K4 H4A 132.0 1_544 . y
O1 K4 N4 153.53(9) 1_544 1_545 y
O1 K4 N9 101.82(9) 1_544 2_646 y
O1 K4 N12 111.37(9) 1_544 2_746 y
O1 K4 N16 62.50(9) 1_544 2_746 y
O1 K4 C4 90.31(9) 1_544 2_646 y
O2 K4 K1 46.80(6) 2_646 2_646 y
O2 K4 K2 138.33(6) 2_646 2_746 y
O2 K4 H4A 97.5 2_646 . y
O2 K4 C4 40.00(8) 2_646 2_646 y
O4 K4 K1 70.03(7) . 2_646 y
O4 K4 K2 104.21(7) . 2_746 y
O4 K4 O1 136.37(9) . 1_544 y
O4 K4 O2 112.45(9) . 2_646 y
O4 K4 H4A 16.3 . . y
O4 K4 N1 79.50(10) . 1_544 y
O4 K4 N4 69.73(9) . 1_545 y
O4 K4 N8 129.08(9) . 1_545 y
O4 K4 N9 72.62(9) . 2_646 y
O4 K4 N12 72.25(9) . 2_746 y
O4 K4 N16 127.57(9) . 2_746 y
O4 K4 C4 94.52(10) . 2_646 y
N1 K4 K1 52.66(8) 1_544 2_646 y
N1 K4 K2 127.28(8) 1_544 2_746 y
N1 K4 O1 58.64(9) 1_544 1_544 y
N1 K4 O2 79.73(9) 1_544 2_646 y
N1 K4 H4A 82.2 1_544 . y
N1 K4 N4 147.52(10) 1_544 1_545 y
N1 K4 N8 151.21(10) 1_544 1_545 y
N1 K4 N9 100.83(10) 1_544 2_646 y
N1 K4 N12 83.70(10) 1_544 2_746 y
N1 K4 N16 82.48(10) 1_544 2_746 y
N1 K4 C4 111.60(10) 1_544 2_646 y
N4 K4 K1 121.53(7) 1_545 2_646 y
N4 K4 K2 54.84(7) 1_545 2_746 y
N4 K4 O2 121.19(8) 1_545 2_646 y
N4 K4 H4A 71.2 1_545 . y
N4 K4 N9 80.10(9) 1_545 2_646 y
N4 K4 N12 77.38(9) 1_545 2_746 y
N4 K4 N16 107.96(10) 1_545 2_746 y
N4 K4 C4 81.69(10) 1_545 2_646 y
N8 K4 K1 127.14(7) 1_545 2_646 y
N8 K4 K2 56.29(7) 1_545 2_746 y
N8 K4 O1 92.73(9) 1_545 1_544 y
N8 K4 O2 84.69(9) 1_545 2_646 y
N8 K4 H4A 124.0 1_545 . y
N8 K4 N4 60.88(9) 1_545 1_545 y
N8 K4 N9 87.05(9) 1_545 2_646 y
N8 K4 N12 106.58(10) 1_545 2_746 y
N8 K4 N16 81.16(10) 1_545 2_746 y
N8 K4 C4 67.80(10) 1_545 2_646 y
N9 K4 K1 48.25(6) 2_646 2_646 y
N9 K4 K2 130.95(7) 2_646 2_746 y
N9 K4 O2 49.94(8) 2_646 2_646 y
N9 K4 H4A 56.5 2_646 . y
N9 K4 N12 143.04(9) 2_646 2_746 y
N9 K4 C4 22.74(9) 2_646 2_646 y
N12 K4 K1 125.98(7) 2_746 2_646 y
N12 K4 K2 50.29(7) 2_746 2_746 y
N12 K4 O2 161.44(8) 2_746 2_646 y
N12 K4 H4A 88.4 2_746 . y
N12 K4 C4 158.09(9) 2_746 2_646 y
N16 K4 K1 130.11(7) 2_746 2_646 y
N16 K4 K2 53.14(7) 2_746 2_746 y
N16 K4 O2 112.03(9) 2_746 2_646 y
N16 K4 H4A 143.5 2_746 . y
N16 K4 N9 159.63(9) 2_746 2_646 y
N16 K4 N12 57.04(9) 2_746 2_746 y
N16 K4 C4 137.81(10) 2_746 2_646 y
C4 K4 K1 61.32(7) 2_646 2_646 y
C4 K4 K2 120.27(7) 2_646 2_746 y
C4 K4 H4A 78.7 2_646 . y
K3 O1 K2 78.08(7) 2_757 2_656 ?
K4 O1 K2 127.87(10) 1_566 2_656 ?
K4 O1 K3 108.54(9) 1_566 2_757 ?
C2 O1 K2 90.5(2) . 2_656 ?
C2 O1 K3 124.5(3) . 2_757 ?
C2 O1 K4 120.4(3) . 1_566 ?
K1 O2 K4 77.72(7) . 2_656 ?
K2 O2 K1 110.65(9) 1_556 . ?
K2 O2 K4 128.17(10) 1_556 2_656 ?
C5 O2 K1 123.1(3) . . ?
C5 O2 K2 119.9(3) . 1_556 ?
C5 O2 K4 89.9(2) . 2_656 ?
K1 O3 H3A 107.5 2_646 . ?
K1 O3 H3B 107.5 2_646 . ?
K2 O3 K1 119.43(12) . 2_646 ?
K2 O3 H3A 107.5 . . ?
K2 O3 H3B 107.5 . . ?
H3A O3 H3B 107.0 . . ?
K3 O4 K4 128.04(11) . . ?
K3 O4 H4A 111.1 . . ?
K3 O4 H4B 90.3 . . ?
K4 O4 H4A 98.0 . . ?
K4 O4 H4B 110.7 . . ?
H4A O4 H4B 120.9 . . ?
K4 N1 K1 82.64(9) 1_566 2_657 ?
N2 N1 K1 103.5(2) . 2_657 ?
N2 N1 K4 133.5(2) . 1_566 ?
N2 N1 C1 104.4(3) . . ?
C1 N1 K1 113.6(2) . 2_657 ?
C1 N1 K4 115.3(3) . 1_566 ?
K3 N2 K1 78.84(8) 1_566 2_757 ?
N1 N2 K1 139.5(3) . 2_757 ?
N1 N2 K3 115.4(2) . 1_566 ?
N3 N2 K1 60.1(2) . 2_757 ?
N3 N2 K3 134.3(2) . 1_566 ?
N3 N2 N1 109.0(3) . . ?
N2 N3 K1 97.5(2) . 2_757 ?
N2 N3 N4 110.4(3) . . ?
N4 N3 K1 129.7(2) . 2_757 ?
K4 N4 K2 72.57(8) 1_565 2_756 ?
N3 N4 K2 120.2(2) . 2_756 ?
N3 N4 K4 114.2(2) . 1_565 ?
N3 N4 C1 103.9(3) . . ?
C1 N4 K2 110.9(3) . 2_756 ?
C1 N4 K4 133.1(2) . 1_565 ?
K2 N5 K3 82.51(9) 2_656 2_757 ?
N6 N5 K2 115.0(2) . 2_656 ?
N6 N5 K3 135.1(3) . 2_757 ?
N6 N5 C7 104.7(3) . . ?
C7 N5 K2 101.0(2) . 2_656 ?
C7 N5 K3 112.1(2) . 2_757 ?
N5 N6 K1 116.8(2) . . ?
N7 N6 K1 133.8(3) . . ?
N7 N6 N5 109.4(3) . . ?
N6 N7 K3 110.3(2) . 2_756 ?
N6 N7 N8 109.4(3) . . ?
N8 N7 K3 140.1(3) . 2_756 ?
K4 N8 K2 73.57(8) 1_565 2_756 ?
N7 N8 K2 118.1(2) . 2_756 ?
N7 N8 K4 112.0(2) . 1_565 ?
C7 N8 K2 106.8(2) . 2_756 ?
C7 N8 K4 138.2(3) . 1_565 ?
C7 N8 N7 104.4(3) . . ?
K1 N9 K3 83.63(9) . 2_756 ?
K1 N9 K4 80.94(9) . 2_656 ?
K4 N9 K3 153.98(11) 2_656 2_756 ?
N10 N9 K1 134.9(3) . . ?
N10 N9 K3 65.2(2) . 2_756 ?
N10 N9 K4 113.3(2) . 2_656 ?
C4 N9 K1 117.8(2) . . ?
C4 N9 K3 113.0(2) . 2_756 ?
C4 N9 K4 92.7(2) . 2_656 ?
C4 N9 N10 104.5(3) . . ?
N9 N10 K3 91.9(2) . 2_756 ?
N11 N10 K3 107.4(2) . 2_756 ?
N11 N10 N9 109.3(3) . . ?
N10 N11 K1 110.6(2) . 1_554 ?
N10 N11 N12 109.6(3) . . ?
N12 N11 K1 139.6(2) . 1_554 ?
K2 N12 K4 71.75(8) . 2_756 ?
N11 N12 K2 114.9(2) . . ?
N11 N12 K4 114.6(2) . 2_756 ?
C4 N12 K2 139.4(3) . . ?
C4 N12 K4 102.2(2) . 2_756 ?
C4 N12 N11 104.2(3) . . ?
K2 N13 K3 84.29(9) 1_556 1_455 ?
N14 N13 K2 130.1(2) . 1_556 ?
N14 N13 K3 105.8(2) . 1_455 ?
N14 N13 C6 104.0(3) . . ?
C6 N13 K2 112.5(3) . 1_556 ?
C6 N13 K3 120.2(2) . 1_455 ?
N13 N14 K1 121.7(2) . 2_646 ?
N15 N14 K1 78.0(2) . 2_646 ?
N15 N14 N13 110.2(3) . . ?
K3 N15 K1 106.95(11) . 2_646 ?
N14 N15 K1 78.5(2) . 2_646 ?
N14 N15 K3 103.0(2) . . ?
N14 N15 N16 109.1(3) . . ?
N16 N15 K1 121.5(2) . 2_646 ?
N16 N15 K3 125.5(2) . . ?
K2 N16 K4 73.31(8) . 2_756 ?
N15 N16 K2 110.1(2) . . ?
N15 N16 K4 122.2(2) . 2_756 ?
C6 N16 K2 130.9(3) . . ?
C6 N16 K4 115.6(3) . 2_756 ?
C6 N16 N15 104.2(3) . . ?
N1 C1 C2 121.1(3) . . ?
N4 C1 N1 112.2(4) . . ?
N4 C1 C2 126.6(4) . . ?
O1 C2 C1 119.6(3) . . ?
O1 C2 C7 119.3(4) . . ?
C7 C2 C1 121.1(3) . . ?
N5 C7 K2 56.6(2) . 2_656 ?
N5 C7 C2 120.4(3) . . ?
N8 C7 K2 126.2(2) . 2_656 ?
N8 C7 N5 112.1(3) . . ?
N8 C7 C2 127.5(3) . . ?
C2 C7 K2 84.4(2) . 2_656 ?
N9 C4 K4 64.5(2) . 2_656 ?
N9 C4 N12 112.4(3) . . ?
N9 C4 C5 119.9(3) . . ?
N12 C4 K4 120.8(3) . 2_656 ?
N12 C4 C5 127.7(4) . . ?
C5 C4 K4 82.4(2) . 2_656 ?
O2 C5 C4 119.6(4) . . ?
O2 C5 C6 119.9(4) . . ?
C4 C5 C6 120.5(3) . . ?
N13 C6 C5 120.8(3) . . ?
N16 C6 N13 112.5(4) . . ?
N16 C6 C5 126.7(4) . . ?
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 K3 4.3281(15) 2_756 y
K1 K4 3.9874(16) 2_656 y
K1 O2 2.975(3) . y
K1 O3 2.933(3) 2_656 y
K1 N1 3.196(4) 2_647 y
K1 N2 3.466(3) 2_747 y
K1 N3 3.030(4) 2_747 y
K1 N6 2.852(4) . y
K1 N9 3.012(3) . y
K1 N11 2.888(4) 1_556 y
K1 N14 3.269(4) 2_656 y
K1 N15 3.263(4) 2_656 y
K2 K3 4.0010(16) 1_454 y
K2 K4 3.5642(15) 2_756 y
K2 O1 3.396(3) 2_646 y
K2 O2 2.892(3) 1_554 y
K2 O3 2.677(3) . y
K2 N4 3.054(3) 2_746 y
K2 N5 2.935(4) 2_646 y
K2 N8 3.091(4) 2_746 y
K2 N12 2.887(4) . y
K2 N13 2.908(3) 1_554 y
K2 N16 2.977(3) . y
K2 C7 3.451(4) 2_646 y
K3 K4 4.7052(15) 2_756 y
K3 O1 2.930(3) 2_747 y
K3 O4 2.721(3) . y
K3 H4B 2.8524 . y
K3 N2 3.349(4) 1_544 y
K3 N5 3.129(3) 2_747 y
K3 N7 2.833(3) 2_746 y
K3 N9 3.460(4) 2_746 y
K3 N10 3.142(4) 2_746 y
K3 N13 3.052(4) 1_655 y
K3 N15 2.994(4) . y
K4 O1 2.865(3) 1_544 y
K4 O2 3.362(3) 2_646 y
K4 O4 2.736(3) . y
K4 H4A 2.9719 . y
K4 N1 2.828(3) 1_544 y
K4 N4 2.968(3) 1_545 y
K4 N8 2.852(3) 1_545 y
K4 N9 3.129(4) 2_646 y
K4 N12 3.182(4) 2_746 y
K4 N16 2.993(4) 2_746 y
K4 C4 3.462(4) 2_646 y
O1 C2 1.222(5) . ?
O2 C5 1.228(4) . ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
O4 H4A 0.8399 . ?
O4 H4B 0.8400 . ?
N1 N2 1.341(5) . ?
N1 C1 1.349(5) . ?
N2 N3 1.333(5) . ?
N3 N4 1.335(5) . ?
N4 C1 1.344(5) . ?
N5 N6 1.336(5) . ?
N5 C7 1.338(5) . ?
N6 N7 1.331(5) . ?
N7 N8 1.342(5) . ?
N8 C7 1.338(5) . ?
N9 N10 1.348(5) . ?
N9 C4 1.340(5) . ?
N10 N11 1.334(5) . ?
N11 N12 1.347(5) . ?
N12 C4 1.346(5) . ?
N13 N14 1.330(5) . ?
N13 C6 1.346(5) . ?
N14 N15 1.329(5) . ?
N15 N16 1.346(5) . ?
N16 C6 1.335(5) . ?
C1 C2 1.480(6) . ?
C2 C7 1.479(5) . ?
C4 C5 1.471(5) . ?
C5 C6 1.478(6) . ?
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
K1 O2 C5 C4 -18.8(5) . . . . ?
K1 O2 C5 C6 162.3(2) . . . . ?
K1 N1 N2 K1 174.8(2) 2_657 . . 2_757 ?
K1 N1 N2 K3 71.7(2) 2_657 . . 1_566 ?
K1 N1 N2 N3 -119.4(3) 2_657 . . . ?
K1 N1 C1 N4 111.9(3) 2_657 . . . ?
K1 N1 C1 C2 -69.4(4) 2_657 . . . ?
K1 N2 N3 N4 137.4(3) 2_757 . . . ?
K1 N3 N4 K2 -6.0(4) 2_757 . . 2_756 ?
K1 N3 N4 K4 -89.2(3) 2_757 . . 1_565 ?
K1 N3 N4 C1 118.9(3) 2_757 . . . ?
K1 N6 N7 K3 1.0(4) . . . 2_756 ?
K1 N6 N7 N8 177.5(3) . . . . ?
K1 N9 N10 K3 50.7(3) . . . 2_756 ?
K1 N9 N10 N11 159.9(3) . . . . ?
K1 N9 C4 K4 81.20(18) . . . 2_656 ?
K1 N9 C4 N12 -164.2(3) . . . . ?
K1 N9 C4 C5 17.5(5) . . . . ?
K1 N11 N12 K2 -5.9(5) 1_554 . . . ?
K1 N11 N12 K4 74.5(4) 1_554 . . 2_756 ?
K1 N11 N12 C4 -174.6(3) 1_554 . . . ?
K1 N14 N15 K3 -104.97(13) 2_646 . . . ?
K1 N14 N15 N16 119.6(3) 2_646 . . . ?
K1 N15 N16 K2 -56.1(3) 2_646 . . . ?
K1 N15 N16 K4 -138.54(16) 2_646 . . 2_756 ?
K1 N15 N16 C6 88.2(3) 2_646 . . . ?
K2 O1 C2 C1 125.6(3) 2_656 . . . ?
K2 O1 C2 C7 -53.6(3) 2_656 . . . ?
K2 O2 C5 C4 -168.2(2) 1_556 . . . ?
K2 O2 C5 C6 12.9(5) 1_556 . . . ?
K2 N4 C1 N1 130.9(3) 2_756 . . . ?
K2 N4 C1 C2 -47.7(4) 2_756 . . . ?
K2 N5 N6 K1 -68.3(3) 2_656 . . . ?
K2 N5 N6 N7 110.5(3) 2_656 . . . ?
K2 N5 C7 N8 -119.7(3) 2_656 . . . ?
K2 N5 C7 C2 58.6(4) 2_656 . . . ?
K2 N8 C7 K2 169.48(16) 2_756 . . 2_656 ?
K2 N8 C7 N5 -126.6(3) 2_756 . . . ?
K2 N8 C7 C2 55.3(4) 2_756 . . . ?
K2 N12 C4 K4 -91.2(4) . . . 2_656 ?
K2 N12 C4 N9 -163.9(3) . . . . ?
K2 N12 C4 C5 14.2(7) . . . . ?
K2 N13 N14 K1 135.1(2) 1_556 . . 2_646 ?
K2 N13 N14 N15 -136.8(3) 1_556 . . . ?
K2 N13 C6 N16 145.7(3) 1_556 . . . ?
K2 N13 C6 C5 -32.3(4) 1_556 . . . ?
K2 N16 C6 N13 133.1(3) . . . . ?
K2 N16 C6 C5 -49.1(5) . . . . ?
K3 O1 C2 C1 -158.6(2) 2_757 . . . ?
K3 O1 C2 C7 22.2(5) 2_757 . . . ?
K3 N2 N3 K1 29.0(4) 1_566 . . 2_757 ?
K3 N2 N3 N4 166.5(3) 1_566 . . . ?
K3 N5 N6 K1 37.1(4) 2_757 . . . ?
K3 N5 N6 N7 -144.1(3) 2_757 . . . ?
K3 N5 C7 K2 -86.33(17) 2_757 . . 2_656 ?
K3 N5 C7 N8 154.0(2) 2_757 . . . ?
K3 N5 C7 C2 -27.8(4) 2_757 . . . ?
K3 N7 N8 K2 -65.6(4) 2_756 . . 2_756 ?
K3 N7 N8 K4 16.9(5) 2_756 . . 1_565 ?
K3 N7 N8 C7 176.0(3) 2_756 . . . ?
K3 N9 N10 N11 109.2(3) 2_756 . . . ?
K3 N9 C4 K4 176.2(2) 2_756 . . 2_656 ?
K3 N9 C4 N12 -69.1(4) 2_756 . . . ?
K3 N9 C4 C5 112.6(3) 2_756 . . . ?
K3 N10 N11 K1 -85.4(2) 2_756 . . 1_554 ?
K3 N10 N11 N12 98.4(3) 2_756 . . . ?
K3 N13 N14 K1 39.2(3) 1_455 . . 2_646 ?
K3 N13 N14 N15 127.3(3) 1_455 . . . ?
K3 N13 C6 N16 -117.6(3) 1_455 . . . ?
K3 N13 C6 C5 64.4(4) 1_455 . . . ?
K3 N15 N16 K2 93.1(2) . . . . ?
K3 N15 N16 K4 10.6(4) . . . 2_756 ?
K3 N15 N16 C6 -122.6(3) . . . . ?
K4 O1 C2 C1 -10.3(5) 1_566 . . . ?
K4 O1 C2 C7 170.6(2) 1_566 . . . ?
K4 O2 C5 C4 56.4(3) 2_656 . . . ?
K4 O2 C5 C6 -122.5(3) 2_656 . . . ?
K4 N1 N2 K1 82.2(4) 1_566 . . 2_757 ?
K4 N1 N2 K3 -20.9(4) 1_566 . . 1_566 ?
K4 N1 N2 N3 148.0(3) 1_566 . . . ?
K4 N1 C1 N4 -155.1(2) 1_566 . . . ?
K4 N1 C1 C2 23.6(4) 1_566 . . . ?
K4 N4 C1 N1 -143.7(3) 1_565 . . . ?
K4 N4 C1 C2 37.7(6) 1_565 . . . ?
K4 N8 C7 K2 85.5(4) 1_565 . . 2_656 ?
K4 N8 C7 N5 149.5(3) 1_565 . . . ?
K4 N8 C7 C2 -28.6(6) 1_565 . . . ?
K4 N9 N10 K3 151.50(13) 2_656 . . 2_756 ?
K4 N9 N10 N11 -99.3(3) 2_656 . . . ?
K4 N9 C4 N12 114.6(3) 2_656 . . . ?
K4 N9 C4 C5 -63.7(3) 2_656 . . . ?
K4 N12 C4 K4 -167.34(15) 2_756 . . 2_656 ?
K4 N12 C4 N9 119.9(3) 2_756 . . . ?
K4 N12 C4 C5 -62.0(4) 2_756 . . . ?
K4 N16 C6 N13 -137.3(3) 2_756 . . . ?
K4 N16 C6 C5 40.5(5) 2_756 . . . ?
K4 C4 C5 O2 -54.7(3) 2_656 . . . ?
K4 C4 C5 C6 124.2(3) 2_656 . . . ?
O1 C2 C7 K2 52.8(3) . . . 2_656 ?
O1 C2 C7 N5 7.1(6) . . . . ?
O1 C2 C7 N8 -175.0(4) . . . . ?
O2 C5 C6 N13 14.7(6) . . . . ?
O2 C5 C6 N16 -163.0(4) . . . . ?
N1 N2 N3 K1 -136.9(3) . . . 2_757 ?
N1 N2 N3 N4 0.5(4) . . . . ?
N1 C1 C2 O1 -9.6(6) . . . . ?
N1 C1 C2 C7 169.6(4) . . . . ?
N2 N1 C1 N4 0.0(4) . . . . ?
N2 N1 C1 C2 178.6(3) . . . . ?
N2 N3 N4 K2 -125.4(3) . . . 2_756 ?
N2 N3 N4 K4 151.5(3) . . . 1_565 ?
N2 N3 N4 C1 -0.5(4) . . . . ?
N3 N4 C1 N1 0.3(4) . . . . ?
N3 N4 C1 C2 -178.3(4) . . . . ?
N4 C1 C2 O1 168.9(4) . . . . ?
N4 C1 C2 C7 -12.0(6) . . . . ?
N5 N6 N7 K3 -177.6(2) . . . 2_756 ?
N5 N6 N7 N8 -1.0(5) . . . . ?
N6 N5 C7 K2 119.8(3) . . . 2_656 ?
N6 N5 C7 N8 0.1(4) . . . . ?
N6 N5 C7 C2 178.3(3) . . . . ?
N6 N7 N8 K2 119.5(3) . . . 2_756 ?
N6 N7 N8 K4 -158.0(2) . . . 1_565 ?
N6 N7 N8 C7 1.1(4) . . . . ?
N7 N8 C7 K2 -64.6(4) . . . 2_656 ?
N7 N8 C7 N5 -0.7(4) . . . . ?
N7 N8 C7 C2 -178.8(4) . . . . ?
N9 N10 N11 K1 176.1(2) . . . 1_554 ?
N9 N10 N11 N12 -0.1(5) . . . . ?
N9 C4 C5 O2 0.0(6) . . . . ?
N9 C4 C5 C6 178.9(3) . . . . ?
N10 N9 C4 K4 -114.9(3) . . . 2_656 ?
N10 N9 C4 N12 -0.3(4) . . . . ?
N10 N9 C4 C5 -178.6(4) . . . . ?
N10 N11 N12 K2 168.6(2) . . . . ?
N10 N11 N12 K4 -111.0(3) . . . 2_756 ?
N10 N11 N12 C4 -0.1(4) . . . . ?
N11 N12 C4 K4 73.0(4) . . . 2_656 ?
N11 N12 C4 N9 0.3(4) . . . . ?
N11 N12 C4 C5 178.4(4) . . . . ?
N12 C4 C5 O2 -178.0(4) . . . . ?
N12 C4 C5 C6 0.9(6) . . . . ?
N13 N14 N15 K1 -119.6(3) . . . 2_646 ?
N13 N14 N15 K3 135.5(3) . . . . ?
N13 N14 N15 N16 0.1(4) . . . . ?
N14 N13 C6 N16 0.4(4) . . . . ?
N14 N13 C6 C5 -177.5(3) . . . . ?
N14 N15 N16 K2 -144.1(3) . . . . ?
N14 N15 N16 K4 133.4(3) . . . 2_756 ?
N14 N15 N16 C6 0.2(4) . . . . ?
N15 N16 C6 N13 -0.4(4) . . . . ?
N15 N16 C6 C5 177.4(3) . . . . ?
C1 N1 N2 K1 -66.2(4) . . . 2_757 ?
C1 N1 N2 K3 -169.2(2) . . . 1_566 ?
C1 N1 N2 N3 -0.3(4) . . . . ?
C1 C2 C7 K2 -126.4(3) . . . 2_656 ?
C1 C2 C7 N5 -172.1(4) . . . . ?
C1 C2 C7 N8 5.9(6) . . . . ?
C7 N5 N6 K1 -178.3(2) . . . . ?
C7 N5 N6 N7 0.6(4) . . . . ?
C4 N9 N10 K3 -109.0(3) . . . 2_756 ?
C4 N9 N10 N11 0.2(4) . . . . ?
C4 C5 C6 N13 -164.2(4) . . . . ?
C4 C5 C6 N16 18.1(6) . . . . ?
C6 N13 N14 K1 -88.3(3) . . . 2_646 ?
C6 N13 N14 N15 -0.3(4) . . . . ?
