# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_k2zn
_database_code_depnum_ccdc_archive 'CCDC 1978417'
loop_
_audit_author_name
_audit_author_address
'Wenlong Yin'
;Institute of Chemical Materials, China Academy of Engineering Physics
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C24 H32 K4 N24 O32 Zn2)'
_chemical_formula_sum            'C12 H16 K2 N12 O16 Zn'
_chemical_formula_weight         727.94
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   11.7653(6)
_cell_length_b                   15.9132(8)
_cell_length_c                   6.9886(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.846(5)
_cell_angle_gamma                90.00
_cell_volume                     1167.41(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3440
_cell_measurement_theta_min      3.2660
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6563
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                1183
_reflns_number_total             1239
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0326P)²+0.5161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.14468(4) 0.5000 0.36744(8) 0.02648(14) Uani 1 d . . 2 S T P
Zn1 Zn 0.5000 0.5000 0.5000 0.01620(13) Uani 1 d . . 4 S T P
C1 C 0.60344(12) 0.68103(8) 0.5147(2) 0.0145(3) Uani 1 d . . 1 . . .
C2 C 0.39950(12) 0.31564(9) -0.0062(2) 0.0156(3) Uani 1 d . . 1 . . .
C3 C 0.5000 0.81520(12) 0.5000 0.0179(4) Uani 1 d . . 2 S T P
C4 C 0.5000 0.18206(12) 0.0000 0.0185(4) Uani 1 d . . 2 S T P
O1 O 0.70084(9) 0.64674(6) 0.52930(17) 0.0214(2) Uani 1 d . . 1 . . .
O2 O 0.40768(14) 0.5000 0.7050(2) 0.0213(3) Uani 1 d . . 2 S T P
O3 O 0.30478(9) 0.35178(6) -0.01044(17) 0.0226(2) Uani 1 d . . 1 . . .
O4 O 0.32386(14) 0.5000 0.2095(2) 0.0214(3) Uani 1 d . . 2 S T P
O5 O 0.5000 0.89196(9) 0.5000 0.0283(4) Uani 1 d . . 2 S T P
O6 O 0.5000 0.10529(9) 0.0000 0.0288(4) Uani 1 d . . 2 S T P
N1 N 0.5000 0.63749(10) 0.5000 0.0148(3) Uani 1 d . . 2 S T P
N2 N 0.5000 0.35885(10) 0.0000 0.0171(3) Uani 1 d . . 2 S T P
N3 N 0.59967(10) 0.76810(7) 0.51125(19) 0.0181(3) Uani 1 d . . 1 . . .
H3 H 0.6649 0.7943 0.5166 0.022 Uiso 1 calc . . 1 R . .
N4 N 0.40082(10) 0.22897(7) -0.00735(19) 0.0187(3) Uani 1 d . . 1 . . .
H4A H 0.3353 0.2029 -0.0130 0.022 Uiso 1 calc . . 1 R . .
H2 H 0.4251(19) 0.4559(13) 0.779(3) 0.039(5) Uiso 1 d . . 1 . . .
H4 H 0.319(2) 0.4587(13) 0.134(4) 0.055(7) Uiso 1 d . . 1 . . .


_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
K1 K1 4.7090(10) 5_565 ?
K1 K1 4.5520(9) 5_566 ?
K1 Zn1 3.8518(5) . ?
K1 O1 2.8448(10) 5_666 ?
K1 O1 2.8448(10) 2_656 ?
K1 O2 2.9234(16) . ?
K1 O4 2.7865(16) . ?
K1 O5 2.8523(9) 3_445 ?
K1 O5 2.8523(9) 7_566 ?
K1 O6 2.8899(9) 3_455 ?
K1 O6 2.8899(9) 7 ?
Zn1 K1 3.8518(5) 5_666 ?
Zn1 O2 2.1533(14) 5_666 ?
Zn1 O2 2.1533(14) . ?
Zn1 O4 2.1486(15) . ?
Zn1 O4 2.1486(15) 5_666 ?
Zn1 N1 2.1879(16) 5_666 ?
Zn1 N1 2.1879(16) . ?
C1 O1 1.2311(17) . ?
C1 N1 1.3633(15) . ?
C1 N3 1.3862(18) . ?
C2 O3 1.2425(17) . ?
C2 N2 1.3515(16) . ?
C2 N4 1.3792(19) . ?
C3 O5 1.222(2) . ?
C3 N3 1.3638(15) 2_656 ?
C3 N3 1.3637(15) . ?
C4 O6 1.222(2) . ?
C4 N4 1.3666(16) 2_655 ?
C4 N4 1.3666(16) . ?
O1 K1 2.8447(10) 5_666 ?
O2 H2 0.84(2) . ?
O4 H4 0.83(2) . ?
O5 K1 2.8524(9) 7_566 ?
O5 K1 2.8524(9) 3 ?
O6 K1 2.8899(9) 3_545 ?
O6 K1 2.8899(9) 7 ?
N1 C1 1.3633(15) 2_656 ?
N2 C2 1.3515(16) 2_655 ?
N3 H3 0.8600 . ?
N4 H4A 0.8600 . ?

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
K1 K1 K1 97.971(17) 5_566 5_565 ?
Zn1 K1 K1 115.715(16) . 5_565 ?
Zn1 K1 K1 146.314(19) . 5_566 ?
O1 K1 K1 109.94(2) 2_656 5_565 ?
O1 K1 K1 109.94(2) 5_666 5_565 ?
O1 K1 K1 113.98(2) 5_666 5_566 ?
O1 K1 K1 113.98(2) 2_656 5_566 ?
O1 K1 Zn1 55.90(2) 2_656 . ?
O1 K1 Zn1 55.90(2) 5_666 . ?
O1 K1 O1 110.34(4) 2_656 5_666 ?
O1 K1 O2 58.21(2) 2_656 . ?
O1 K1 O2 58.21(2) 5_666 . ?
O1 K1 O5 144.99(3) 5_666 7_566 ?
O1 K1 O5 144.99(3) 2_656 3_445 ?
O1 K1 O5 80.18(3) 5_666 3_445 ?
O1 K1 O5 80.18(3) 2_656 7_566 ?
O1 K1 O6 138.92(3) 5_666 3_455 ?
O1 K1 O6 138.92(3) 2_656 7 ?
O1 K1 O6 78.58(3) 5_666 7 ?
O1 K1 O6 78.58(3) 2_656 3_455 ?
O2 K1 K1 112.66(3) . 5_566 ?
O2 K1 K1 149.37(3) . 5_565 ?
O2 K1 Zn1 33.66(3) . . ?
O4 K1 K1 82.62(3) . 5_565 ?
O4 K1 K1 179.40(4) . 5_566 ?
O4 K1 Zn1 33.09(3) . . ?
O4 K1 O1 65.76(3) . 2_656 ?
O4 K1 O1 65.76(3) . 5_666 ?
O4 K1 O2 66.75(4) . . ?
O4 K1 O5 142.93(2) . 3_445 ?
O4 K1 O5 142.93(2) . 7_566 ?
O4 K1 O6 84.00(3) . 7 ?
O4 K1 O6 84.00(3) . 3_455 ?
O5 K1 K1 96.353(14) 3_445 5_565 ?
O5 K1 K1 37.07(2) 7_566 5_566 ?
O5 K1 K1 96.353(14) 7_566 5_565 ?
O5 K1 K1 37.07(2) 3_445 5_566 ?
O5 K1 Zn1 131.602(19) 3_445 . ?
O5 K1 Zn1 131.602(19) 7_566 . ?
O5 K1 O2 107.90(3) 3_445 . ?
O5 K1 O2 107.90(3) 7_566 . ?
O5 K1 O5 74.13(5) 3_445 7_566 ?
O5 K1 O6 74.97(2) 3_445 7 ?
O5 K1 O6 74.97(2) 7_566 3_455 ?
O5 K1 O6 116.08(2) 7_566 7 ?
O5 K1 O6 116.08(2) 3_445 3_455 ?
O6 K1 K1 96.488(14) 7 5_566 ?
O6 K1 K1 96.488(14) 3_455 5_566 ?
O6 K1 K1 35.44(2) 3_455 5_565 ?
O6 K1 K1 35.44(2) 7 5_565 ?
O6 K1 Zn1 110.702(13) 7 . ?
O6 K1 Zn1 110.702(13) 3_455 . ?
O6 K1 O2 134.51(3) 3_455 . ?
O6 K1 O2 134.51(3) 7 . ?
O6 K1 O6 70.88(5) 7 3_455 ?
K1 Zn1 K1 180.0 5_666 . ?
O2 Zn1 K1 131.20(4) 5_666 . ?
O2 Zn1 K1 131.20(4) . 5_666 ?
O2 Zn1 K1 48.80(4) 5_666 5_666 ?
O2 Zn1 K1 48.80(4) . . ?
O2 Zn1 O2 180.0 . 5_666 ?
O2 Zn1 N1 90.0 5_666 5_666 ?
O2 Zn1 N1 90.0 . . ?
O2 Zn1 N1 90.0 5_666 . ?
O2 Zn1 N1 90.0 . 5_666 ?
O4 Zn1 K1 45.08(4) . . ?
O4 Zn1 K1 134.92(4) . 5_666 ?
O4 Zn1 K1 45.08(4) 5_666 5_666 ?
O4 Zn1 K1 134.92(4) 5_666 . ?
O4 Zn1 O2 86.12(6) 5_666 . ?
O4 Zn1 O2 93.88(6) . . ?
O4 Zn1 O2 93.88(6) 5_666 5_666 ?
O4 Zn1 O2 86.12(6) . 5_666 ?
O4 Zn1 O4 179.999(1) . 5_666 ?
O4 Zn1 N1 90.0 . . ?
O4 Zn1 N1 90.0 5_666 . ?
O4 Zn1 N1 90.0 . 5_666 ?
O4 Zn1 N1 90.0 5_666 5_666 ?
N1 Zn1 K1 90.0 . 5_666 ?
N1 Zn1 K1 90.0 5_666 . ?
N1 Zn1 K1 90.0 . . ?
N1 Zn1 K1 90.0 5_666 5_666 ?
N1 Zn1 N1 180.0 5_666 . ?
O1 C1 N1 123.15(13) . . ?
O1 C1 N3 117.75(12) . . ?
N1 C1 N3 119.09(12) . . ?
O3 C2 N2 121.84(13) . . ?
O3 C2 N4 118.36(12) . . ?
N2 C2 N4 119.80(12) . . ?
O5 C3 N3 123.34(8) . . ?
O5 C3 N3 123.34(8) . 2_656 ?
N3 C3 N3 113.32(16) . 2_656 ?
O6 C4 N4 123.11(8) . . ?
O6 C4 N4 123.11(8) . 2_655 ?
N4 C4 N4 113.78(17) . 2_655 ?
C1 O1 K1 148.10(9) . 5_666 ?
K1 O2 H2 111.8(14) . . ?
Zn1 O2 K1 97.55(5) . . ?
Zn1 O2 H2 110.8(14) . . ?
K1 O4 H4 114.3(15) . . ?
Zn1 O4 K1 101.83(6) . . ?
Zn1 O4 H4 111.0(17) . . ?
K1 O5 K1 105.87(5) 3 7_566 ?
C3 O5 K1 127.07(2) . 3 ?
C3 O5 K1 127.07(2) . 7_566 ?
K1 O6 K1 109.13(5) 7 3_545 ?
C4 O6 K1 125.44(2) . 7 ?
C4 O6 K1 125.44(2) . 3_545 ?
C1 N1 Zn1 120.54(8) 2_656 . ?
C1 N1 Zn1 120.54(8) . . ?
C1 N1 C1 118.92(16) 2_656 . ?
C2 N2 C2 118.84(17) 2_655 . ?
C1 N3 H3 117.6 . . ?
C3 N3 C1 124.77(12) . . ?
C3 N3 H3 117.6 . . ?
C2 N4 H4A 118.1 . . ?
C4 N4 C2 123.89(12) . . ?
C4 N4 H4A 118.1 . . ?

_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_k2cd
_database_code_depnum_ccdc_archive 'CCDC 1978418'
loop_
_audit_author_name
_audit_author_address
'Wenlong Yin'
;Institute of Chemical Materials, China Academy of Engineering Physics
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C24 H32 Cd2 K4 N24 O32)'
_chemical_formula_sum            'C12 H16 Cd K2 N12 O16'
_chemical_formula_weight         774.97
_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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   10.6404(6)
_cell_length_b                   16.1413(10)
_cell_length_c                   7.0699(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.247(6)
_cell_angle_gamma                90.00
_cell_volume                     1198.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3740
_cell_measurement_theta_min      3.5080
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6523
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.47
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                1254
_reflns_number_total             1273
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+1.4310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.85887(6) 0.5000 0.71616(9) 0.02939(15) Uani 1 d . . 2 S T P
Cd1 Cd 0.5000 0.5000 0.5000 0.01919(10) Uani 1 d . . 4 S T P
C1 C 0.39632(15) 0.31643(10) 0.4116(2) 0.0160(3) Uani 1 d . . 1 . . .
C2 C 0.60038(15) 0.31371(10) 0.0942(2) 0.0168(3) Uani 1 d . . 1 . . .
C3 C 0.5000 0.18428(15) 0.5000 0.0192(5) Uani 1 d . . 2 S T P
C4 C 0.5000 0.18152(15) 0.0000 0.0195(5) Uani 1 d . . 2 S T P
O1 O 0.29936(11) 0.35182(8) 0.33098(19) 0.0234(3) Uani 1 d . . 1 . . .
O4 O 0.69042(18) 0.5000 0.3683(3) 0.0254(4) Uani 1 d . . 2 S T P
O2 O 0.60396(19) 0.5000 0.8237(3) 0.0257(4) Uani 1 d . . 2 S T P
O3 O 0.69550(11) 0.34901(8) 0.18398(19) 0.0238(3) Uani 1 d . . 1 . . .
O5 O 0.5000 0.10876(11) 0.5000 0.0290(4) Uani 1 d . . 2 S T P
O6 O 0.5000 0.10604(11) 0.0000 0.0302(4) Uani 1 d . . 2 S T P
N1 N 0.5000 0.35871(12) 0.5000 0.0164(4) Uani 1 d . . 2 S T P
N2 N 0.5000 0.35626(12) 0.0000 0.0180(4) Uani 1 d . . 2 S T P
N3 N 0.40011(13) 0.23074(9) 0.4110(2) 0.0195(3) Uani 1 d . . 1 . . .
H3 H 0.3352 0.2049 0.3505 0.023 Uiso 1 calc . . 1 R . .
N4 N 0.59896(13) 0.22806(9) 0.0923(2) 0.0200(3) Uani 1 d . . 1 . . .
H4A H 0.6642 0.2024 0.1526 0.024 Uiso 1 calc . . 1 R . .
H2 H 0.579(2) 0.5409(17) 0.873(4) 0.045(7) Uiso 1 d . . 1 . . .
H4 H 0.697(2) 0.5395(16) 0.303(4) 0.042(7) Uiso 1 d . . 1 . . .


_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
K1 K1 4.6165(13) 5_766 ?
K1 K1 4.6103(12) 5_767 ?
K1 Cd1 3.8783(6) . ?
K1 O1 2.9131(13) 2_656 ?
K1 O1 2.9131(13) 5_666 ?
K1 O4 2.801(2) . ?
K1 O2 2.932(2) . ?
K1 O5 2.9000(12) 7_656 ?
K1 O5 2.9000(12) 3 ?
K1 O6 2.8711(12) 3_556 ?
K1 O6 2.8711(12) 7_656 ?
Cd1 K1 3.8783(6) 5_666 ?
Cd1 O4 2.3619(19) . ?
Cd1 O4 2.3619(19) 5_666 ?
Cd1 O2 2.3767(19) . ?
Cd1 O2 2.3767(19) 5_666 ?
Cd1 N1 2.2806(19) 5_666 ?
Cd1 N1 2.2807(19) . ?
C1 O1 1.236(2) . ?
C1 N1 1.3607(18) . ?
C1 N3 1.384(2) . ?
C2 O3 1.243(2) . ?
C2 N2 1.3518(19) . ?
C2 N4 1.383(2) . ?
C3 O5 1.219(3) . ?
C3 N3 1.3686(19) 2_656 ?
C3 N3 1.3686(19) . ?
C4 O6 1.218(3) . ?
C4 N4 1.3703(19) . ?
C4 N4 1.3703(19) 2_655 ?
O1 K1 2.9131(13) 5_666 ?
O4 H4 0.80(3) . ?
O2 H2 0.81(3) . ?
O5 K1 2.9000(12) 3_445 ?
O5 K1 2.9000(12) 7_656 ?
O6 K1 2.8711(12) 7_656 ?
O6 K1 2.8711(12) 3_444 ?
N1 C1 1.3608(18) 2_656 ?
N2 C2 1.3518(19) 2_655 ?
N3 H3 0.8600 . ?
N4 H4A 0.8600 . ?

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
K1 K1 K1 100.03(2) 5_767 5_766 ?
Cd1 K1 K1 143.66(2) . 5_767 ?
Cd1 K1 K1 116.31(2) . 5_766 ?
O1 K1 K1 112.54(3) 2_656 5_767 ?
O1 K1 K1 110.47(3) 5_666 5_766 ?
O1 K1 K1 110.47(3) 2_656 5_766 ?
O1 K1 K1 112.54(3) 5_666 5_767 ?
O1 K1 Cd1 55.98(3) 5_666 . ?
O1 K1 Cd1 55.98(3) 2_656 . ?
O1 K1 O1 110.38(5) 2_656 5_666 ?
O1 K1 O2 59.20(3) 5_666 . ?
O1 K1 O2 59.20(3) 2_656 . ?
O4 K1 K1 179.16(5) . 5_767 ?
O4 K1 K1 79.12(4) . 5_766 ?
O4 K1 Cd1 37.19(4) . . ?
O4 K1 O1 67.85(3) . 2_656 ?
O4 K1 O1 67.85(3) . 5_666 ?
O4 K1 O2 74.91(6) . . ?
O4 K1 O5 81.36(4) . 7_656 ?
O4 K1 O5 81.36(4) . 3 ?
O4 K1 O6 143.40(3) . 7_656 ?
O4 K1 O6 143.40(3) . 3_556 ?
O2 K1 K1 105.93(4) . 5_767 ?
O2 K1 K1 154.03(5) . 5_766 ?
O2 K1 Cd1 37.72(4) . . ?
O5 K1 K1 37.25(3) 7_656 5_766 ?
O5 K1 K1 37.25(3) 3 5_766 ?
O5 K1 K1 97.972(18) 7_656 5_767 ?
O5 K1 K1 97.972(18) 3 5_767 ?
O5 K1 Cd1 110.658(17) 7_656 . ?
O5 K1 Cd1 110.658(17) 3 . ?
O5 K1 O1 140.85(4) 3 2_656 ?
O5 K1 O1 140.85(4) 7_656 5_666 ?
O5 K1 O1 77.37(4) 7_656 2_656 ?
O5 K1 O1 77.37(4) 3 5_666 ?
O5 K1 O2 135.69(3) 3 . ?
O5 K1 O2 135.69(3) 7_656 . ?
O5 K1 O5 74.51(6) 7_656 3 ?
O6 K1 K1 98.041(18) 7_656 5_766 ?
O6 K1 K1 98.041(18) 3_556 5_766 ?
O6 K1 K1 36.59(3) 3_556 5_767 ?
O6 K1 K1 36.59(3) 7_656 5_767 ?
O6 K1 Cd1 130.29(2) 3_556 . ?
O6 K1 Cd1 130.29(2) 7_656 . ?
O6 K1 O1 79.53(4) 3_556 5_666 ?
O6 K1 O1 142.86(4) 7_656 5_666 ?
O6 K1 O1 142.86(4) 3_556 2_656 ?
O6 K1 O1 79.53(4) 7_656 2_656 ?
O6 K1 O2 102.73(3) 3_556 . ?
O6 K1 O2 102.73(4) 7_656 . ?
O6 K1 O5 118.18(3) 7_656 3 ?
O6 K1 O5 75.55(3) 3_556 3 ?
O6 K1 O5 75.55(3) 7_656 7_656 ?
O6 K1 O5 118.18(3) 3_556 7_656 ?
O6 K1 O6 73.19(6) 3_556 7_656 ?
K1 Cd1 K1 180.0 . 5_666 ?
O4 Cd1 K1 45.79(5) 5_666 5_666 ?
O4 Cd1 K1 45.79(5) . . ?
O4 Cd1 K1 134.21(5) 5_666 . ?
O4 Cd1 K1 134.21(5) . 5_666 ?
O4 Cd1 O4 180.0 . 5_666 ?
O4 Cd1 O2 85.20(7) 5_666 . ?
O4 Cd1 O2 85.20(7) . 5_666 ?
O4 Cd1 O2 94.80(7) 5_666 5_666 ?
O4 Cd1 O2 94.80(7) . . ?
O2 Cd1 K1 49.01(5) . . ?
O2 Cd1 K1 130.99(5) . 5_666 ?
O2 Cd1 K1 130.99(5) 5_666 . ?
O2 Cd1 K1 49.01(5) 5_666 5_666 ?
O2 Cd1 O2 180.0 . 5_666 ?
N1 Cd1 K1 90.0 . . ?
N1 Cd1 K1 90.0 . 5_666 ?
N1 Cd1 K1 90.0 5_666 . ?
N1 Cd1 K1 90.0 5_666 5_666 ?
N1 Cd1 O4 90.0 5_666 . ?
N1 Cd1 O4 90.0 . 5_666 ?
N1 Cd1 O4 90.0 . . ?
N1 Cd1 O4 90.0 5_666 5_666 ?
N1 Cd1 O2 90.0 . 5_666 ?
N1 Cd1 O2 90.0 5_666 5_666 ?
N1 Cd1 O2 90.0 5_666 . ?
N1 Cd1 O2 90.0 . . ?
N1 Cd1 N1 180.0 5_666 . ?
O1 C1 N1 122.37(16) . . ?
O1 C1 N3 118.90(15) . . ?
N1 C1 N3 118.73(15) . . ?
O3 C2 N2 122.19(16) . . ?
O3 C2 N4 118.04(15) . . ?
N2 C2 N4 119.77(15) . . ?
O5 C3 N3 123.22(10) . 2_656 ?
O5 C3 N3 123.22(10) . . ?
N3 C3 N3 113.6(2) . 2_656 ?
O6 C4 N4 123.24(11) . . ?
O6 C4 N4 123.24(11) . 2_655 ?
N4 C4 N4 113.5(2) 2_655 . ?
C1 O1 K1 148.95(11) . 5_666 ?
K1 O4 H4 114(2) . . ?
Cd1 O4 K1 97.02(7) . . ?
Cd1 O4 H4 113.0(19) . . ?
K1 O2 H2 119.6(19) . . ?
Cd1 O2 K1 93.26(7) . . ?
Cd1 O2 H2 106(2) . . ?
K1 O5 K1 105.49(6) 7_656 3_445 ?
C3 O5 K1 127.25(3) . 3_445 ?
C3 O5 K1 127.25(3) . 7_656 ?
K1 O6 K1 106.81(6) 3_444 7_656 ?
C4 O6 K1 126.59(3) . 3_444 ?
C4 O6 K1 126.59(3) . 7_656 ?
C1 N1 Cd1 120.10(10) . . ?
C1 N1 Cd1 120.10(10) 2_656 . ?
C1 N1 C1 119.8(2) . 2_656 ?
C2 N2 C2 118.9(2) 2_655 . ?
C1 N3 H3 117.7 . . ?
C3 N3 C1 124.55(15) . . ?
C3 N3 H3 117.7 . . ?
C2 N4 H4A 118.0 . . ?
C4 N4 C2 124.00(15) . . ?
C4 N4 H4A 118.0 . . ?

_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_b2
_database_code_depnum_ccdc_archive 'CCDC 1978419'
loop_
_audit_author_name
_audit_author_address
'Wenlong Yin'
;Institute of Chemical Materials, China Academy of Engineering Physics
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C24 H32 Cs4 N24 O32 Zn2)'
_chemical_formula_sum            'C12 H16 Cs2 N12 O16 Zn'
_chemical_formula_weight         915.56
_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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   11.3093(9)
_cell_length_b                   16.4363(10)
_cell_length_c                   7.1029(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.568(8)
_cell_angle_gamma                90.00
_cell_volume                     1277.86(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3200
_cell_measurement_theta_min      3.3350
_exptl_absorpt_coefficient_mu    3.869
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4778
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                1222
_reflns_number_total             1354
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0159(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 0.333993(18) 1.0000 0.17547(4) 0.03765(19) Uani 1 d . . 2 S T P
Zn1 Zn 0.5000 0.5000 0.5000 0.0242(2) Uani 1 d . . 4 S T P
C1 C 0.3995(2) 0.67857(13) 0.4058(3) 0.0234(5) Uani 1 d . . 1 . . .
C2 C 0.09973(19) 0.81094(13) 0.0986(3) 0.0223(5) Uani 1 d . . 1 . . .
C3 C 0.0000 0.68197(18) 0.0000 0.0232(7) Uani 1 d . . 2 S T P
C4 C 0.5000 0.80792(19) 0.5000 0.0270(7) Uani 1 d . . 2 S T P
N1 N 0.5000 0.63624(14) 0.5000 0.0222(6) Uani 1 d . . 2 S T P
N2 N 0.0000 0.85248(14) 0.0000 0.0250(6) Uani 1 d . . 2 S T P
N3 N 0.40179(17) 0.76199(10) 0.4060(3) 0.0263(5) Uani 1 d . . 1 . . .
H3 H 0.3373 0.7871 0.3430 0.032 Uiso 1 calc . . 1 R . .
N4 N 0.09746(16) 0.72694(10) 0.0962(3) 0.0256(5) Uani 1 d . . 1 . . .
H4 H 0.1616 0.7015 0.1595 0.031 Uiso 1 calc . . 1 R . .
O1 O 0.3119(2) 0.5000 0.4945(4) 0.0310(6) Uani 1 d . . 2 S T P
O2 O 0.5523(3) 0.5000 0.8054(4) 0.0314(6) Uani 1 d . . 2 S T P
O3 O 0.0000 0.60765(13) 0.0000 0.0367(6) Uani 1 d . . 2 S T P
O4 O 0.30333(15) 0.64475(9) 0.3164(3) 0.0326(5) Uani 1 d . . 1 . . .
O5 O 0.5000 0.88163(13) 0.5000 0.0436(7) Uani 1 d . . 2 S T P
O6 O 0.19371(15) 0.84486(9) 0.1921(3) 0.0337(5) Uani 1 d . . 1 . . .
H2 H 0.533(3) 0.5322(18) 0.863(5) 0.057(11) Uiso 1 d . . 1 . . .
H1 H 0.281(4) 0.539(2) 0.415(6) 0.079(13) Uiso 1 d . . 1 . . .


_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
Cs1 Cs1 5.0020(6) 5_675 ?
Cs1 Cs1 5.1619(7) 5_676 ?
Cs1 C3 3.899(2) 3 ?
Cs1 C3 3.899(2) 7_565 ?
Cs1 O1 3.188(3) 7_566 ?
Cs1 O2 3.584(3) 3_454 ?
Cs1 O3 3.0636(13) 7_565 ?
Cs1 O3 3.0636(13) 3 ?
Cs1 O5 3.2321(14) 5_676 ?
Cs1 O5 3.2321(14) . ?
Cs1 O6 3.0212(16) . ?
Cs1 O6 3.0211(16) 6_575 ?
Zn1 N1 2.239(2) 5_666 ?
Zn1 N1 2.239(2) . ?
Zn1 O1 2.118(2) . ?
Zn1 O1 2.118(2) 5_666 ?
Zn1 O2 2.100(3) . ?
Zn1 O2 2.100(3) 5_666 ?
C1 N1 1.357(2) . ?
C1 N3 1.371(3) . ?
C1 O4 1.244(3) . ?
C2 N2 1.353(2) . ?
C2 N4 1.381(3) . ?
C2 O6 1.235(2) . ?
C3 Cs1 3.899(2) 3_445 ?
C3 Cs1 3.899(2) 7_565 ?
C3 N4 1.360(2) 2 ?
C3 N4 1.360(2) . ?
C3 O3 1.222(4) . ?
C4 N3 1.370(2) 2_656 ?
C4 N3 1.370(2) . ?
C4 O5 1.212(4) . ?
N1 C1 1.357(2) 2_656 ?
N2 C2 1.353(2) 2 ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
O1 Cs1 3.188(3) 7_566 ?
O1 H1 0.86(4) . ?
O2 Cs1 3.584(3) 3_546 ?
O2 H2 0.73(3) . ?
O3 Cs1 3.0636(13) 7_565 ?
O3 Cs1 3.0636(13) 3_445 ?
O5 Cs1 3.2321(14) 5_676 ?

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
Cs1 Cs1 Cs1 88.653(9) 5_675 5_676 ?
C3 Cs1 Cs1 50.10(3) 7_565 5_675 ?
C3 Cs1 Cs1 89.136(6) 3 5_676 ?
C3 Cs1 Cs1 89.136(6) 7_565 5_676 ?
C3 Cs1 Cs1 50.10(3) 3 5_675 ?
C3 Cs1 C3 100.19(6) 3 7_565 ?
O1 Cs1 Cs1 163.47(5) 7_566 5_675 ?
O1 Cs1 Cs1 74.82(5) 7_566 5_676 ?
O1 Cs1 C3 127.95(3) 7_566 3 ?
O1 Cs1 C3 127.95(3) 7_566 7_565 ?
O1 Cs1 O2 90.59(6) 7_566 3_454 ?
O1 Cs1 O5 77.93(4) 7_566 5_676 ?
O1 Cs1 O5 77.93(4) 7_566 . ?
O2 Cs1 Cs1 105.94(5) 3_454 5_675 ?
O2 Cs1 Cs1 165.41(5) 3_454 5_676 ?
O2 Cs1 C3 100.15(3) 3_454 7_565 ?
O2 Cs1 C3 100.15(3) 3_454 3 ?
O3 Cs1 Cs1 88.900(7) 3 5_676 ?
O3 Cs1 Cs1 88.900(7) 7_565 5_676 ?
O3 Cs1 Cs1 35.28(3) 7_565 5_675 ?
O3 Cs1 Cs1 35.28(3) 3 5_675 ?
O3 Cs1 C3 85.37(4) 7_565 3 ?
O3 Cs1 C3 14.82(4) 3 3 ?
O3 Cs1 C3 14.82(4) 7_565 7_565 ?
O3 Cs1 C3 85.37(4) 3 7_565 ?
O3 Cs1 O1 141.50(3) 7_565 7_566 ?
O3 Cs1 O1 141.50(3) 3 7_566 ?
O3 Cs1 O2 102.96(4) 7_565 3_454 ?
O3 Cs1 O2 102.96(4) 3 3_454 ?
O3 Cs1 O3 70.56(7) 3 7_565 ?
O3 Cs1 O5 109.41(3) 7_565 5_676 ?
O3 Cs1 O5 68.72(2) 7_565 . ?
O3 Cs1 O5 109.41(3) 3 . ?
O3 Cs1 O5 68.72(2) 3 5_676 ?
O5 Cs1 Cs1 88.924(7) . 5_675 ?
O5 Cs1 Cs1 88.924(7) 5_676 5_675 ?
O5 Cs1 Cs1 37.01(3) 5_676 5_676 ?
O5 Cs1 Cs1 37.01(3) . 5_676 ?
O5 Cs1 C3 116.73(3) 5_676 7_565 ?
O5 Cs1 C3 61.72(2) 5_676 3 ?
O5 Cs1 C3 61.72(2) . 7_565 ?
O5 Cs1 C3 116.73(3) . 3 ?
O5 Cs1 O2 140.60(3) . 3_454 ?
O5 Cs1 O2 140.60(3) 5_676 3_454 ?
O5 Cs1 O5 74.02(6) 5_676 . ?
O6 Cs1 Cs1 119.13(4) 6_575 5_675 ?
O6 Cs1 Cs1 103.67(3) 6_575 5_676 ?
O6 Cs1 Cs1 119.13(4) . 5_675 ?
O6 Cs1 Cs1 103.67(3) . 5_676 ?
O6 Cs1 C3 70.42(5) 6_575 3 ?
O6 Cs1 C3 163.70(4) 6_575 7_565 ?
O6 Cs1 C3 70.42(5) . 7_565 ?
O6 Cs1 C3 163.70(4) . 3 ?
O6 Cs1 O1 66.25(4) 6_575 7_566 ?
O6 Cs1 O1 66.25(4) . 7_566 ?
O6 Cs1 O2 69.51(4) . 3_454 ?
O6 Cs1 O2 69.51(4) 6_575 3_454 ?
O6 Cs1 O3 84.83(5) . 7_565 ?
O6 Cs1 O3 152.24(5) . 3 ?
O6 Cs1 O3 152.24(5) 6_575 7_565 ?
O6 Cs1 O3 84.83(5) 6_575 3 ?
O6 Cs1 O5 134.17(4) 6_575 . ?
O6 Cs1 O5 71.38(4) . . ?
O6 Cs1 O5 71.38(4) 6_575 5_676 ?
O6 Cs1 O5 134.17(4) . 5_676 ?
O6 Cs1 O6 115.14(7) 6_575 . ?
N1 Zn1 N1 180.0 5_666 . ?
O1 Zn1 N1 90.0 . 5_666 ?
O1 Zn1 N1 90.0 5_666 . ?
O1 Zn1 N1 90.0 5_666 5_666 ?
O1 Zn1 N1 90.0 . . ?
O1 Zn1 O1 180.0 . 5_666 ?
O2 Zn1 N1 90.0 . 5_666 ?
O2 Zn1 N1 90.0 . . ?
O2 Zn1 N1 90.0 5_666 5_666 ?
O2 Zn1 N1 90.0 5_666 . ?
O2 Zn1 O1 87.72(11) 5_666 . ?
O2 Zn1 O1 87.72(11) . 5_666 ?
O2 Zn1 O1 92.28(11) . . ?
O2 Zn1 O1 92.28(11) 5_666 5_666 ?
O2 Zn1 O2 179.999(1) 5_666 . ?
N1 C1 N3 119.92(19) . . ?
O4 C1 N1 122.6(2) . . ?
O4 C1 N3 117.46(19) . . ?
N2 C2 N4 119.18(19) . . ?
O6 C2 N2 122.9(2) . . ?
O6 C2 N4 117.94(18) . . ?
Cs1 C3 Cs1 79.81(6) 3_445 7_565 ?
N4 C3 Cs1 130.61(10) 2 7_565 ?
N4 C3 Cs1 100.55(10) 2 3_445 ?
N4 C3 Cs1 130.61(10) . 3_445 ?
N4 C3 Cs1 100.54(10) . 7_565 ?
N4 C3 N4 114.1(3) . 2 ?
O3 C3 Cs1 39.90(3) . 3_445 ?
O3 C3 Cs1 39.90(3) . 7_565 ?
O3 C3 N4 122.92(13) . . ?
O3 C3 N4 122.93(13) . 2 ?
N3 C4 N3 113.1(3) . 2_656 ?
O5 C4 N3 123.45(13) . 2_656 ?
O5 C4 N3 123.45(13) . . ?
C1 N1 Zn1 120.85(12) . . ?
C1 N1 Zn1 120.85(12) 2_656 . ?
C1 N1 C1 118.3(2) . 2_656 ?
C2 N2 C2 119.4(2) 2 . ?
C1 N3 H3 117.8 . . ?
C4 N3 C1 124.36(19) . . ?
C4 N3 H3 117.8 . . ?
C2 N4 H4 118.0 . . ?
C3 N4 C2 124.04(18) . . ?
C3 N4 H4 118.0 . . ?
Cs1 O1 H1 106(3) 7_566 . ?
Zn1 O1 Cs1 133.62(11) . 7_566 ?
Zn1 O1 H1 104(3) . . ?
Cs1 O2 H2 86(3) 3_546 . ?
Zn1 O2 Cs1 136.49(12) . 3_546 ?
Zn1 O2 H2 122(3) . . ?
Cs1 O3 Cs1 109.44(7) 3_445 7_565 ?
C3 O3 Cs1 125.28(3) . 7_565 ?
C3 O3 Cs1 125.28(3) . 3_445 ?
Cs1 O5 Cs1 105.98(6) 5_676 . ?
C4 O5 Cs1 127.01(3) . . ?
C4 O5 Cs1 127.01(3) . 5_676 ?
C2 O6 Cs1 138.51(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
