#------------------------------------------------------------------------------
#$Date: 2022-06-10 01:58:34 +0300 (Fri, 10 Jun 2022) $
#$Revision: 275947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710462.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_7710462
loop_
_publ_author_name
'Dong, Wen-Shuai'
'Cao , Wen-Li'
'Tariq, Qamar-un- Nisa'
'Wu, Xiaowei'
'Hu, Yong'
'Zhang, Chao'
'Zhang, Jianguo'
_publ_section_title
;
 Energetic bimetallic complexes as catalysts affect the thermal
 decomposition of ammonium perchlorate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00593J
_journal_year                    2022
_chemical_formula_moiety         'C6 H12 K2 N8 O16 Zn'
_chemical_formula_sum            'C6 H12 K2 N8 O16 Zn'
_chemical_formula_weight         595.81
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-03 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                114.322(5)
_cell_angle_beta                 93.987(2)
_cell_angle_gamma                110.450(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6977(9)
_cell_length_b                   10.0862(11)
_cell_length_c                   11.8631(12)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.385
_cell_measurement_theta_min      2.449
_cell_volume                     959.28(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4807
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.7127
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0430
_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)+(0.0607P)²+0.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2630
_reflns_number_total             3317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00593j2.cif
_cod_data_source_block           200922e
_cod_original_cell_volume        959.28(17)
_cod_database_code               7710462
_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   0.713
_shelx_estimated_absorpt_t_min   0.612
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H16A,H16B} of O16, {H12A,H12B} of O12, {H15A,H15B} of O15, {H13A,H13B} of O13
 At 1.5 times of:
  {H14A,H14B} of O14, {H11A,H11B} of O11
2. Restrained distances
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 H11A-H11B
 1.34 with sigma of 0.04
 Zn1-H11A \\sim Zn1-H11B
 with sigma of 0.02
3.a Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O16(H16A,H16B)
3.b Rotating group:
 O14(H14A,H14B)
3.c Secondary CH2 refined with riding coordinates:
 O15(H15A,H15B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.25752(5) 0.01379(5) 0.25552(4) 0.02232(16) Uani 1 1 d D . . . .
K1 K 0.62634(11) 0.52878(11) 0.36142(9) 0.0350(3) Uani 1 1 d . . . . .
K2 K 0.14125(12) 0.54787(12) 0.17795(10) 0.0423(3) Uani 1 1 d . . . . .
N1 N 0.6709(4) -0.1409(4) 0.0779(3) 0.0306(8) Uani 1 1 d . . . . .
N2 N 0.6665(4) -0.0100(4) 0.0839(3) 0.0295(8) Uani 1 1 d . . . . .
N3 N 0.5412(4) 0.1569(4) 0.1767(3) 0.0233(7) Uani 1 1 d . . . . .
N4 N 0.5609(4) -0.3298(4) 0.1531(3) 0.0275(8) Uani 1 1 d . . . . .
N5 N -0.1896(4) 0.1089(4) 0.4132(3) 0.0308(8) Uani 1 1 d . . . . .
N6 N -0.1746(4) -0.0186(4) 0.4051(3) 0.0306(8) Uani 1 1 d . . . . .
N7 N -0.0267(4) -0.1619(4) 0.3220(3) 0.0252(7) Uani 1 1 d . . . . .
N8 N -0.0830(4) 0.3160(4) 0.3529(3) 0.0273(8) Uani 1 1 d . . . . .
O1 O 0.3851(3) -0.1135(3) 0.2471(3) 0.0289(6) Uani 1 1 d . . . . .
O2 O 0.4451(3) 0.1874(3) 0.2398(3) 0.0299(7) Uani 1 1 d . . . . .
O3 O 0.6194(3) 0.2538(3) 0.1442(3) 0.0343(7) Uani 1 1 d . . . . .
O4 O 0.4673(4) -0.3798(4) 0.2083(3) 0.0452(8) Uani 1 1 d . . . . .
O5 O 0.6496(4) -0.3905(4) 0.1154(3) 0.0485(9) Uani 1 1 d . . . . .
O6 O 0.1160(3) 0.1239(3) 0.2628(3) 0.0291(6) Uani 1 1 d . . . . .
O7 O 0.0813(3) -0.1741(3) 0.2698(3) 0.0306(7) Uani 1 1 d . . . . .
O8 O -0.0998(3) -0.2649(4) 0.3501(3) 0.0391(8) Uani 1 1 d . . . . .
O9 O -0.1723(4) 0.3720(4) 0.3984(3) 0.0434(8) Uani 1 1 d . . . . .
O10 O 0.0073(4) 0.3712(4) 0.2992(3) 0.0469(9) Uani 1 1 d . . . . .
O11 O 0.3383(3) 0.1489(3) 0.4567(3) 0.0275(6) Uani 1 1 d D . . . .
H11A H 0.429(2) 0.171(5) 0.485(3) 0.041 Uiso 1 1 d D U . . .
H11B H 0.284(4) 0.108(4) 0.497(3) 0.041 Uiso 1 1 d D U . . .
O12 O 0.1761(3) -0.1169(3) 0.0550(3) 0.0287(6) Uani 1 1 d . . . . .
H12A H 0.227600 -0.076652 0.012978 0.034 Uiso 1 1 d R U . . .
H12B H 0.082330 -0.153982 0.019758 0.034 Uiso 1 1 d R U . . .
O13 O 0.1221(3) 0.2331(4) 0.0637(3) 0.0348(7) Uani 1 1 d . . . . .
H13A H 0.131447 0.202987 0.119894 0.042 Uiso 1 1 d R U . . .
H13B H 0.191397 0.227627 0.024214 0.042 Uiso 1 1 d R U . . .
O14 O 0.3681(3) 0.7774(3) 0.4355(3) 0.0336(7) Uani 1 1 d . . . . .
H14A H 0.421921 0.861157 0.429937 0.050 Uiso 1 1 d R U . . .
H14B H 0.289242 0.791452 0.454087 0.050 Uiso 1 1 d R U . . .
O15 O 0.3425(3) 0.4702(4) 0.4063(3) 0.0394(8) Uani 1 1 d . . . . .
H15A H 0.268069 0.367441 0.339990 0.047 Uiso 1 1 calc R U . . .
H15B H 0.311332 0.553019 0.409701 0.047 Uiso 1 1 calc R U . . .
O16 O -0.1553(4) 0.4389(4) 0.0467(3) 0.0463(9) Uani 1 1 d . . . . .
H16A H -0.197109 0.497523 0.089844 0.056 Uiso 1 1 d R U . . .
H16B H -0.206849 0.343333 0.032044 0.056 Uiso 1 1 d R U . . .
C1 C 0.5588(4) 0.0187(5) 0.1492(4) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.4887(4) -0.1003(5) 0.1862(4) 0.0254(9) Uani 1 1 d . . . . .
C3 C 0.5660(5) -0.1985(5) 0.1380(4) 0.0242(9) Uani 1 1 d . . . . .
C4 C -0.0587(4) -0.0305(5) 0.3468(4) 0.0238(9) Uani 1 1 d . . . . .
C5 C 0.0063(4) 0.0946(5) 0.3153(4) 0.0262(9) Uani 1 1 d . . . . .
C6 C -0.0837(4) 0.1797(5) 0.3596(4) 0.0237(9) 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 K2 47.81(8) . 1_545 y
O1 Zn1 O2 88.91(11) . . y
O1 Zn1 O7 85.54(10) . . y
O1 Zn1 O11 91.80(11) . . y
O1 Zn1 O12 89.26(11) . . y
O2 Zn1 K2 133.88(7) . 1_545 y
O2 Zn1 O7 174.45(9) . . y
O6 Zn1 K2 127.42(8) . 1_545 y
O6 Zn1 O1 175.16(10) . . y
O6 Zn1 O2 95.88(11) . . y
O6 Zn1 O7 89.67(11) . . y
O6 Zn1 O11 89.00(11) . . y
O6 Zn1 O12 89.99(11) . . y
O7 Zn1 K2 40.80(7) . 1_545 y
O11 Zn1 K2 105.28(8) . 1_545 y
O11 Zn1 O2 88.56(11) . . y
O11 Zn1 O7 91.81(11) . . y
O12 Zn1 K2 75.81(8) . 1_545 y
O12 Zn1 O2 90.96(11) . . y
O12 Zn1 O7 88.76(11) . . y
O12 Zn1 O11 178.83(10) . . y
N4 K1 K1 127.51(7) 1_565 2_666 y
O2 K1 K1 77.43(6) . 2_666 y
O2 K1 N4 108.39(9) . 1_565 y
O2 K1 O4 100.50(9) . 1_565 y
O2 K1 O5 103.22(9) . 1_565 y
O2 K1 O9 72.04(9) . 1_655 y
O3 K1 K1 120.62(7) . 2_666 y
O3 K1 N4 87.47(8) . 1_565 y
O3 K1 O2 44.09(8) . . y
O3 K1 O4 94.27(9) . 1_565 y
O3 K1 O5 71.57(8) . 1_565 y
O3 K1 O9 61.46(9) . 1_655 y
O4 K1 K1 107.90(7) 1_565 2_666 y
O4 K1 N4 20.43(8) 1_565 1_565 y
O4 K1 O5 39.63(8) 1_565 1_565 y
O4 K1 O9 152.34(10) 1_565 1_655 y
O5 K1 K1 147.50(7) 1_565 2_666 y
O5 K1 N4 20.80(7) 1_565 1_565 y
O8 K1 K1 140.12(8) 1_665 2_666 y
O8 K1 N4 69.33(9) 1_665 1_565 y
O8 K1 O2 136.58(9) 1_665 . y
O8 K1 O3 93.22(9) 1_665 . y
O8 K1 O4 88.16(10) 1_665 1_565 y
O8 K1 O5 58.69(9) 1_665 1_565 y
O8 K1 O9 80.73(10) 1_665 1_655 y
O9 K1 K1 96.61(7) 1_655 2_666 y
O9 K1 N4 135.47(9) 1_655 1_565 y
O9 K1 O5 114.71(8) 1_655 1_565 y
O15 K1 K1 37.78(7) . 2_666 y
O15 K1 K1 37.74(6) 2_666 2_666 y
O15 K1 N4 154.96(9) 2_666 1_565 y
O15 K1 N4 93.24(9) . 1_565 y
O15 K1 O2 89.21(9) 2_666 . y
O15 K1 O2 70.70(8) . . y
O15 K1 O3 117.32(9) 2_666 . y
O15 K1 O3 110.26(9) . . y
O15 K1 O4 72.81(9) . 1_565 y
O15 K1 O4 141.37(9) 2_666 1_565 y
O15 K1 O5 167.26(10) 2_666 1_565 y
O15 K1 O5 110.97(9) . 1_565 y
O15 K1 O8 110.13(10) 2_666 1_665 y
O15 K1 O8 150.40(9) . 1_665 y
O15 K1 O9 125.91(10) . 1_655 y
O15 K1 O9 66.17(9) 2_666 1_655 y
O15 K1 O15 75.52(10) . 2_666 y
Zn1 K2 K2 82.33(3) 1_565 2_565 y
Zn1 K2 H14B 64.9 1_565 . y
K2 K2 H14B 143.5 2_565 . y
O1 K2 Zn1 29.21(5) 1_565 1_565 y
O1 K2 K2 98.62(6) 1_565 2_565 y
O1 K2 H14B 60.2 1_565 . y
O4 K2 Zn1 86.96(7) 1_565 1_565 y
O4 K2 K2 121.12(8) 1_565 2_565 y
O4 K2 O1 57.75(8) 1_565 1_565 y
O4 K2 O14 58.75(9) 1_565 . y
O4 K2 H14B 74.8 1_565 . y
O7 K2 Zn1 29.45(6) 1_565 1_565 y
O7 K2 K2 80.28(7) 1_565 2_565 y
O7 K2 O1 56.86(7) 1_565 1_565 y
O7 K2 O4 113.32(9) 1_565 1_565 y
O7 K2 O14 74.94(8) 1_565 . y
O7 K2 H14B 63.3 1_565 . y
O10 K2 Zn1 133.48(8) . 1_565 y
O10 K2 K2 117.10(9) . 2_565 y
O10 K2 O1 139.20(10) . 1_565 y
O10 K2 O4 111.88(9) . 1_565 y
O10 K2 O7 108.23(9) . 1_565 y
O10 K2 O13 66.06(9) . . y
O10 K2 O14 84.82(10) . . y
O10 K2 H14B 79.1 . . y
O13 K2 Zn1 160.17(7) . 1_565 y
O13 K2 K2 90.81(7) . 2_565 y
O13 K2 O1 136.12(8) . 1_565 y
O13 K2 O4 80.68(9) . 1_565 y
O13 K2 O7 165.85(9) . 1_565 y
O13 K2 O14 116.14(8) . . y
O13 K2 H14B 125.4 . . y
O14 K2 Zn1 68.92(6) . 1_565 y
O14 K2 K2 151.26(7) . 2_565 y
O14 K2 O1 55.42(8) . 1_565 y
O14 K2 H14B 16.2 . . y
O16 K2 Zn1 72.55(7) 2_565 1_565 y
O16 K2 Zn1 94.80(7) . 1_565 y
O16 K2 K2 36.44(7) . 2_565 y
O16 K2 K2 36.99(7) 2_565 2_565 y
O16 K2 O1 73.26(9) 2_565 1_565 y
O16 K2 O1 121.53(9) . 1_565 y
O16 K2 O4 156.27(10) . 1_565 y
O16 K2 O4 84.64(10) 2_565 1_565 y
O16 K2 O7 88.64(9) 2_565 1_565 y
O16 K2 O7 75.79(9) . 1_565 y
O16 K2 O10 147.53(11) 2_565 . y
O16 K2 O10 83.85(10) . . y
O16 K2 O13 90.80(9) 2_565 . y
O16 K2 O13 90.50(9) . . y
O16 K2 O14 143.35(9) . . y
O16 K2 O14 127.02(10) 2_565 . y
O16 K2 H14B 133.2 2_565 . y
O16 K2 H14B 127.2 . . y
O16 K2 O16 73.43(10) 2_565 . y
N2 N1 C3 108.5(3) . . ?
N1 N2 C1 107.6(3) . . ?
O2 N3 C1 119.5(3) . . ?
O3 N3 O2 119.6(3) . . ?
O3 N3 C1 120.9(3) . . ?
O4 N4 K1 55.1(2) . 1_545 ?
O4 N4 C3 117.9(3) . . ?
O5 N4 K1 74.8(2) . 1_545 ?
O5 N4 O4 121.8(4) . . ?
O5 N4 C3 120.3(4) . . ?
C3 N4 K1 147.0(2) . 1_545 ?
N6 N5 C6 108.6(3) . . ?
N5 N6 C4 107.4(3) . . ?
O7 N7 C4 118.9(3) . . ?
O8 N7 O7 119.9(3) . . ?
O8 N7 C4 121.2(3) . . ?
O9 N8 C6 119.4(3) . . ?
O10 N8 O9 123.6(3) . . ?
O10 N8 C6 117.0(3) . . ?
Zn1 O1 K2 102.98(10) . 1_545 ?
C2 O1 Zn1 117.9(3) . . ?
C2 O1 K2 119.5(2) . 1_545 ?
Zn1 O2 K1 140.89(12) . . ?
N3 O2 Zn1 124.8(2) . . ?
N3 O2 K1 92.9(2) . . ?
N3 O3 K1 94.5(2) . . ?
K1 O4 K2 122.65(11) 1_545 1_545 ?
N4 O4 K1 104.5(2) . 1_545 ?
N4 O4 K2 132.2(3) . 1_545 ?
N4 O5 K1 84.4(2) . 1_545 ?
C5 O6 Zn1 118.8(3) . . ?
Zn1 O7 K2 109.75(10) . 1_545 ?
N7 O7 Zn1 126.1(2) . . ?
N7 O7 K2 123.9(2) . 1_545 ?
N7 O8 K1 152.0(3) . 1_445 ?
N8 O9 K1 144.1(3) . 1_455 ?
N8 O10 K2 159.4(3) . . ?
Zn1 O11 K1 132.48(12) . 2_666 ?
Zn1 O11 H11A 115(2) . . ?
Zn1 O11 H11B 114(2) . . ?
K1 O11 H11A 91(3) 2_666 . ?
K1 O11 H11B 91(3) 2_666 . ?
H11A O11 H11B 109(4) . . ?
Zn1 O12 H12A 115.8 . . ?
Zn1 O12 H12B 120.8 . . ?
H12A O12 H12B 108.3 . . ?
K2 O13 H13A 110.6 . . ?
K2 O13 H13B 110.6 . . ?
H13A O13 H13B 108.8 . . ?
K2 O14 H14A 106.3 . . ?
K2 O14 H14B 80.4 . . ?
H14A O14 H14B 104.1 . . ?
K1 O15 K1 104.49(10) . 2_666 ?
K1 O15 H15A 110.9 2_666 . ?
K1 O15 H15A 110.9 . . ?
K1 O15 H15B 110.9 . . ?
K1 O15 H15B 110.9 2_666 . ?
H15A O15 H15B 108.9 . . ?
K2 O16 K2 106.57(10) 2_565 . ?
K2 O16 H16A 110.4 2_565 . ?
K2 O16 H16A 110.6 . . ?
K2 O16 H16B 110.3 2_565 . ?
K2 O16 H16B 110.4 . . ?
H16A O16 H16B 108.7 . . ?
N2 C1 C2 112.0(3) . . ?
N3 C1 N2 118.7(4) . . ?
N3 C1 C2 129.2(4) . . ?
O1 C2 C1 129.6(4) . . ?
O1 C2 C3 130.2(4) . . ?
C3 C2 C1 100.2(3) . . ?
N1 C3 N4 118.3(3) . . ?
N1 C3 C2 111.7(3) . . ?
N4 C3 C2 129.7(4) . . ?
N6 C4 N7 117.9(3) . . ?
N6 C4 C5 112.7(3) . . ?
N7 C4 C5 129.4(4) . . ?
O6 C5 C4 130.3(4) . . ?
O6 C5 C6 129.7(4) . . ?
C6 C5 C4 100.0(3) . . ?
N5 C6 N8 118.6(3) . . ?
N5 C6 C5 111.4(3) . . ?
N8 C6 C5 130.0(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
Zn1 K2 4.0980(12) 1_545 y
Zn1 O1 2.053(3) . y
Zn1 O2 2.121(3) . y
Zn1 O6 2.031(3) . y
Zn1 O7 2.141(3) . y
Zn1 O11 2.117(3) . y
Zn1 O12 2.109(3) . y
K1 K1 4.342(2) 2_666 y
K1 N4 3.444(4) 1_565 y
K1 O2 2.890(3) . y
K1 O3 2.880(3) . y
K1 O4 2.917(3) 1_565 y
K1 O5 3.340(4) 1_565 y
K1 O8 2.796(3) 1_665 y
K1 O9 3.019(3) 1_655 y
K1 O15 2.745(3) . y
K1 O15 2.747(3) 2_666 y
K2 K2 4.410(2) 2_565 y
K2 O1 3.116(3) 1_565 y
K2 O4 2.945(4) 1_565 y
K2 O7 2.845(3) 1_565 y
K2 O10 2.772(3) . y
K2 O13 2.821(3) . y
K2 O14 3.036(3) . y
K2 H14B 3.0132 . y
K2 O16 2.733(4) 2_565 y
K2 O16 2.768(3) . y
N1 N2 1.309(5) . ?
N1 C3 1.382(5) . ?
N2 C1 1.383(5) . ?
N3 O2 1.277(4) . ?
N3 O3 1.229(4) . ?
N3 C1 1.371(5) . ?
N4 O4 1.241(4) . ?
N4 O5 1.229(4) . ?
N4 C3 1.393(5) . ?
N5 N6 1.310(5) . ?
N5 C6 1.386(5) . ?
N6 C4 1.375(5) . ?
N7 O7 1.270(4) . ?
N7 O8 1.223(4) . ?
N7 C4 1.385(5) . ?
N8 O9 1.231(4) . ?
N8 O10 1.230(4) . ?
N8 C6 1.407(5) . ?
O1 C2 1.279(5) . ?
O6 C5 1.277(5) . ?
O11 H11A 0.832(18) . ?
O11 H11B 0.852(18) . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
O13 H13A 0.8503 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8567 . ?
O14 H14B 0.8529 . ?
O15 H15A 0.9700 . ?
O15 H15B 0.9700 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
C1 C2 1.415(5) . ?
C2 C3 1.408(5) . ?
C4 C5 1.413(5) . ?
C5 C6 1.411(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12A N2 0.85 1.87 2.722(4) 177.6 2_655 yes
O12 H12B O13 0.85 1.88 2.725(4) 177.4 2 yes
O13 H13A O6 0.85 2.14 2.986(4) 170.1 . yes
O13 H13B N1 0.85 2.05 2.864(4) 161.5 2_655 yes
O16 H16A O5 0.85 2.13 2.922(4) 155.1 1_465 yes
O16 H16B O3 0.85 2.38 2.980(4) 128.0 1_455 yes
O16 H16B O12 0.85 2.22 2.885(4) 134.6 2 yes
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
Zn1 O1 C2 C1 18.2(6) . . . . ?
Zn1 O1 C2 C3 -162.4(3) . . . . ?
Zn1 O6 C5 C4 -16.1(6) . . . . ?
Zn1 O6 C5 C6 163.2(3) . . . . ?
K1 N4 O4 K2 -170.5(4) 1_545 . . 1_545 ?
K1 N4 C3 N1 111.2(4) 1_545 . . . ?
K1 N4 C3 C2 -61.8(7) 1_545 . . . ?
K2 O1 C2 C1 144.5(4) 1_545 . . . ?
K2 O1 C2 C3 -36.1(5) 1_545 . . . ?
N1 N2 C1 N3 175.0(3) . . . . ?
N1 N2 C1 C2 -0.7(5) . . . . ?
N2 N1 C3 N4 -174.3(3) . . . . ?
N2 N1 C3 C2 -0.1(5) . . . . ?
N2 C1 C2 O1 -179.9(4) . . . . ?
N2 C1 C2 C3 0.6(4) . . . . ?
N3 C1 C2 O1 5.0(7) . . . . ?
N3 C1 C2 C3 -174.6(4) . . . . ?
N5 N6 C4 N7 -176.9(3) . . . . ?
N5 N6 C4 C5 0.3(5) . . . . ?
N6 N5 C6 N8 177.4(3) . . . . ?
N6 N5 C6 C5 -0.6(5) . . . . ?
N6 C4 C5 O6 178.9(4) . . . . ?
N6 C4 C5 C6 -0.6(4) . . . . ?
N7 C4 C5 O6 -4.4(7) . . . . ?
N7 C4 C5 C6 176.2(4) . . . . ?
O1 C2 C3 N1 -179.9(4) . . . . ?
O1 C2 C3 N4 -6.4(7) . . . . ?
O2 N3 O3 K1 30.8(3) . . . . ?
O2 N3 C1 N2 -178.2(3) . . . . ?
O2 N3 C1 C2 -3.3(6) . . . . ?
O3 N3 O2 Zn1 160.4(3) . . . . ?
O3 N3 O2 K1 -30.6(3) . . . . ?
O3 N3 C1 N2 -0.1(5) . . . . ?
O3 N3 C1 C2 174.8(4) . . . . ?
O4 N4 O5 K1 -30.1(4) . . . 1_545 ?
O4 N4 C3 N1 179.4(4) . . . . ?
O4 N4 C3 C2 6.3(6) . . . . ?
O5 N4 O4 K1 36.2(4) . . . 1_545 ?
O5 N4 O4 K2 -134.3(3) . . . 1_545 ?
O5 N4 C3 N1 1.2(6) . . . . ?
O5 N4 C3 C2 -171.9(4) . . . . ?
O6 C5 C6 N5 -178.8(4) . . . . ?
O6 C5 C6 N8 3.5(7) . . . . ?
O7 N7 O8 K1 -136.4(4) . . . 1_445 ?
O7 N7 C4 N6 -179.0(3) . . . . ?
O7 N7 C4 C5 4.4(6) . . . . ?
O8 N7 O7 Zn1 -163.5(3) . . . . ?
O8 N7 O7 K2 9.4(5) . . . 1_545 ?
O8 N7 C4 N6 0.6(6) . . . . ?
O8 N7 C4 C5 -176.0(4) . . . . ?
O9 N8 O10 K2 -15.9(11) . . . . ?
O9 N8 C6 N5 2.5(6) . . . . ?
O9 N8 C6 C5 -179.9(4) . . . . ?
O10 N8 O9 K1 36.1(7) . . . 1_455 ?
O10 N8 C6 N5 -176.5(4) . . . . ?
O10 N8 C6 C5 1.0(6) . . . . ?
C1 N3 O2 Zn1 -21.5(5) . . . . ?
C1 N3 O2 K1 147.6(3) . . . . ?
C1 N3 O3 K1 -147.4(3) . . . . ?
C1 C2 C3 N1 -0.3(4) . . . . ?
C1 C2 C3 N4 173.1(4) . . . . ?
C3 N1 N2 C1 0.4(4) . . . . ?
C3 N4 O4 K1 -142.0(3) . . . 1_545 ?
C3 N4 O4 K2 47.5(5) . . . 1_545 ?
C3 N4 O5 K1 148.0(3) . . . 1_545 ?
C4 N7 O7 Zn1 16.1(5) . . . . ?
C4 N7 O7 K2 -171.0(2) . . . 1_545 ?
C4 N7 O8 K1 44.0(7) . . . 1_445 ?
C4 C5 C6 N5 0.7(4) . . . . ?
C4 C5 C6 N8 -177.0(4) . . . . ?
C6 N5 N6 C4 0.2(4) . . . . ?
C6 N8 O9 K1 -142.8(4) . . . 1_455 ?
C6 N8 O10 K2 163.1(6) . . . . ?
