# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bwn19428
_database_code_depnum_ccdc_archive 'CCDC 2111357'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 K2 Mn N8 O14, 2(H2 O)'
_chemical_formula_sum            'C6 H12 K2 Mn N8 O16'
_chemical_formula_weight         585.38
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3804(15)
_cell_length_b                   8.0849(16)
_cell_length_c                   8.4020(17)
_cell_angle_alpha                85.36(3)
_cell_angle_beta                 78.15(3)
_cell_angle_gamma                78.30(3)
_cell_volume                     480.06(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.0898
_cell_measurement_theta_min      2.4790
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.520
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2619
_reflns_number_total             2819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.079
_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)+(0.0474P)²+0.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.500000 0.000000 0.500000 0.01315(11) Uani 1 2 d S T P C .
O1 O -0.1585(2) 0.5585(2) 0.8870(2) 0.0249(3) Uani 1 1 d . . . . .
O2 O -0.0854(2) 0.2847(2) 0.8693(2) 0.0244(3) Uani 1 1 d . . . A 2
O3 O 0.2411(2) 0.15259(17) 0.61903(17) 0.0157(3) Uani 1 1 d . . . . .
O4 O 0.5016(2) 0.20844(18) 0.31503(17) 0.0184(3) Uani 1 1 d . . . . .
O5 O 0.5030(2) 0.47098(19) 0.23579(18) 0.0198(3) Uani 1 1 d . . . B 2
O6 O 0.6507(2) 0.11887(18) 0.64027(18) 0.0175(3) Uani 1 1 d . . . . .
H6A H 0.682892 0.208994 0.598377 0.021 Uiso 1 1 d R . . C .
H6B H 0.752062 0.059414 0.658947 0.021 Uiso 1 1 d R . . . .
N1 N -0.0584(2) 0.4292(2) 0.8240(2) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.1123(2) 0.6017(2) 0.6290(2) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.2465(2) 0.5866(2) 0.4981(2) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.4429(2) 0.3656(2) 0.33888(19) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.0895(3) 0.4448(2) 0.6919(2) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.2159(3) 0.3140(2) 0.5996(2) 0.0140(3) Uani 1 1 d . . . . .
C3 C 0.3121(3) 0.4162(2) 0.4758(2) 0.0138(3) Uani 1 1 d . . . . .
K1 K 0.53450(6) 0.24718(6) 0.96967(5) 0.02010(12) Uani 1 1 d . . . C 1
O7 O -0.0342(2) 0.93557(19) 0.72539(19) 0.0214(3) Uani 1 1 d . . . . .
H7A H 0.047702 0.996769 0.701977 0.026 Uiso 1 1 d R . . . .
H7B H -0.001498 0.836339 0.692997 0.026 Uiso 1 1 d R . . . .
O8 O 0.2664(2) 0.0631(2) 0.96759(19) 0.0242(3) Uani 1 1 d . . . . .
H8A H 0.172487 0.072208 1.044386 0.029 Uiso 1 1 d R . . C .
H8B H 0.219907 0.097908 0.884986 0.029 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn1 O3 2.1521(16) . ?
Mn1 O3 2.1521(16) 2_656 ?
Mn1 O4 2.1983(16) 2_656 ?
Mn1 O4 2.1983(16) . ?
Mn1 O6 2.1690(15) 2_656 ?
Mn1 O6 2.1690(15) . ?
O1 N1 1.239(2) . ?
O1 K1 2.9634(19) 2_567 ?
O2 N1 1.241(2) . ?
O3 C2 1.282(2) . ?
O4 N4 1.275(2) . ?
O4 K1 2.8586(16) 1_554 ?
O5 N4 1.244(2) . ?
O6 H6A 0.8400 . ?
O6 H6B 0.8400 . ?
O6 K1 2.9326(17) . ?
N1 C1 1.406(3) . ?
N2 N3 1.316(2) . ?
N2 C1 1.363(3) . ?
N3 C3 1.379(2) . ?
N4 C3 1.372(2) . ?
N4 K1 3.2176(19) 1_554 ?
C1 C2 1.423(3) . ?
C2 C3 1.437(3) . ?
K1 K1 4.0764(12) 2_667 ?
K1 K1 4.1090(12) 2_657 ?
K1 O8 2.7097(19) . ?
K1 O8 2.7092(19) 2_657 ?
K1 H8B 3.0509 . ?
O7 H7A 0.8401 . ?
O7 H7B 0.8401 . ?
O8 H8A 0.8400 . ?
O8 H8B 0.8400 . ?

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
O3 Mn1 O3 180.0 . 2_656 ?
O3 Mn1 O4 84.60(6) 2_656 2_656 ?
O3 Mn1 O4 95.40(6) 2_656 . ?
O3 Mn1 O4 95.40(6) . 2_656 ?
O3 Mn1 O4 84.60(6) . . ?
O3 Mn1 O6 91.30(6) . 2_656 ?
O3 Mn1 O6 88.70(6) 2_656 2_656 ?
O3 Mn1 O6 91.30(6) 2_656 . ?
O3 Mn1 O6 88.70(6) . . ?
O4 Mn1 O4 180.0 . 2_656 ?
O6 Mn1 O4 91.54(6) 2_656 2_656 ?
O6 Mn1 O4 91.54(6) . . ?
O6 Mn1 O4 88.46(6) 2_656 . ?
O6 Mn1 O4 88.46(6) . 2_656 ?
O6 Mn1 O6 180.0 2_656 . ?
N1 O1 K1 150.34(14) . 2_567 ?
C2 O3 Mn1 119.66(13) . . ?
Mn1 O4 K1 137.12(7) . 1_554 ?
N4 O4 Mn1 127.00(12) . . ?
N4 O4 K1 94.38(11) . 1_554 ?
Mn1 O6 H6A 115.3 . . ?
Mn1 O6 H6B 115.2 . . ?
Mn1 O6 K1 130.26(6) . . ?
H6A O6 H6B 103.4 . . ?
K1 O6 H6A 93.9 . . ?
K1 O6 H6B 93.8 . . ?
O1 N1 O2 123.02(18) . . ?
O1 N1 C1 119.25(18) . . ?
O2 N1 C1 117.71(17) . . ?
N3 N2 C1 109.24(17) . . ?
N2 N3 C3 107.36(16) . . ?
O4 N4 C3 119.70(16) . . ?
O4 N4 K1 62.35(9) . 1_554 ?
O5 N4 O4 119.30(16) . . ?
O5 N4 C3 120.99(16) . . ?
C3 N4 K1 149.04(12) . 1_554 ?
N1 C1 C2 128.19(18) . . ?
N2 C1 N1 119.36(18) . . ?
N2 C1 C2 112.19(17) . . ?
O3 C2 C1 131.51(18) . . ?
O3 C2 C3 129.34(18) . . ?
C1 C2 C3 99.14(16) . . ?
N3 C3 C2 112.06(17) . . ?
N4 C3 N3 119.07(17) . . ?
N4 C3 C2 128.64(17) . . ?
O1 K1 N4 58.99(5) 2_567 1_556 ?
O1 K1 K1 103.80(5) 2_567 2_657 ?
O1 K1 K1 60.05(4) 2_567 2_667 ?
O1 K1 H8B 68.9 2_567 . ?
O4 K1 O1 73.56(6) 1_556 2_567 ?
O4 K1 O6 152.59(4) 1_556 . ?
O4 K1 N4 23.27(4) 1_556 1_556 ?
O4 K1 K1 81.17(4) 1_556 2_657 ?
O4 K1 K1 86.21(4) 1_556 2_667 ?
O4 K1 H8B 106.9 1_556 . ?
O6 K1 O1 126.32(5) . 2_567 ?
O6 K1 N4 174.57(4) . 1_556 ?
O6 K1 K1 75.87(4) . 2_657 ?
O6 K1 K1 119.29(4) . 2_667 ?
O6 K1 H8B 70.2 . . ?
N4 K1 K1 63.51(4) 1_556 2_667 ?
N4 K1 K1 102.28(4) 1_556 2_657 ?
N4 K1 H8B 112.9 1_556 . ?
K1 K1 K1 162.03(3) 2_667 2_657 ?
K1 K1 H8B 120.8 2_667 . ?
K1 K1 H8B 52.3 2_657 . ?
O8 K1 O1 70.26(5) . 2_567 ?
O8 K1 O1 134.40(6) 2_657 2_567 ?
O8 K1 O4 93.21(6) . 1_556 ?
O8 K1 O4 73.21(6) 2_657 1_556 ?
O8 K1 O6 79.61(5) 2_657 . ?
O8 K1 O6 79.05(5) . . ?
O8 K1 N4 102.96(5) . 1_556 ?
O8 K1 N4 95.64(6) 2_657 1_556 ?
O8 K1 K1 40.69(4) 2_657 2_657 ?
O8 K1 K1 40.68(4) . 2_657 ?
O8 K1 K1 145.38(4) 2_657 2_667 ?
O8 K1 K1 128.29(4) . 2_667 ?
O8 K1 O8 81.38(6) 2_657 . ?
O8 K1 H8B 15.3 . . ?
O8 K1 H8B 92.2 2_657 . ?
H7A O7 H7B 116.3 . . ?
K1 O8 K1 98.62(6) 2_657 . ?
K1 O8 H8A 102.6 2_657 . ?
K1 O8 H8A 118.7 . . ?
K1 O8 H8B 128.3 2_657 . ?
K1 O8 H8B 106.1 . . ?
H8A O8 H8B 103.9 . . ?

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
Mn1 O3 C2 C1 -160.81(17) . . . . ?
Mn1 O3 C2 C3 18.3(3) . . . . ?
Mn1 O4 N4 O5 157.99(14) . . . . ?
Mn1 O4 N4 C3 -23.3(2) . . . . ?
Mn1 O4 N4 K1 -167.93(16) . . . 1_554 ?
O1 N1 C1 N2 -4.2(3) . . . . ?
O1 N1 C1 C2 -177.80(19) . . . . ?
O2 N1 C1 N2 173.93(18) . . . . ?
O2 N1 C1 C2 0.3(3) . . . . ?
O3 C2 C3 N3 -178.83(18) . . . . ?
O3 C2 C3 N4 6.8(3) . . . . ?
O4 N4 C3 N3 -178.51(17) . . . . ?
O4 N4 C3 C2 -4.5(3) . . . . ?
O5 N4 C3 N3 0.2(3) . . . . ?
O5 N4 C3 C2 174.21(18) . . . . ?
N1 C1 C2 O3 -7.2(3) . . . . ?
N1 C1 C2 C3 173.52(19) . . . . ?
N2 N3 C3 N4 174.63(17) . . . . ?
N2 N3 C3 C2 -0.3(2) . . . . ?
N2 C1 C2 O3 178.81(19) . . . . ?
N2 C1 C2 C3 -0.5(2) . . . . ?
N3 N2 C1 N1 -174.26(17) . . . . ?
N3 N2 C1 C2 0.3(2) . . . . ?
C1 N2 N3 C3 0.0(2) . . . . ?
C1 C2 C3 N3 0.5(2) . . . . ?
C1 C2 C3 N4 -173.87(19) . . . . ?
K1 O1 N1 C1 138.6(2) 2_567 . . . ?
K1 O4 N4 C3 144.65(15) 1_554 . . . ?
K1 N4 C3 N3 -93.5(3) 1_554 . . . ?
K1 N4 C3 C2 80.5(3) 1_554 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200922e
_database_code_depnum_ccdc_archive 'CCDC 2111358'
loop_
_audit_author_name
_audit_author_address
'Jianguo Zhang'
;BIT
China
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H12 K2 N8 O16 Zn'
_chemical_formula_sum            'C6 H12 K2 N8 O16 Zn'
_chemical_formula_weight         595.81
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6977(9)
_cell_length_b                   10.0862(11)
_cell_length_c                   11.8631(12)
_cell_angle_alpha                114.322(5)
_cell_angle_beta                 93.987(2)
_cell_angle_gamma                110.450(4)
_cell_volume                     959.28(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.385
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.612
_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_absorpt_special_details   ?
_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
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2630
_reflns_number_total             3317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.049
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
