# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_21EH173_NJ-3-50
_database_code_depnum_ccdc_archive 'CCDC 2358265'
loop_
_audit_author_name
_audit_author_address
'Lorraine Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;

_audit_creation_date             2021-09-06T09:29:55-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C44 H78 K2 O8 Zn2'
_chemical_formula_sum            'C44 H78 K2 O8 Zn2'
_chemical_formula_weight         944

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.74441(7)
_cell_length_b                   14.35189(9)
_cell_length_c                   14.07101(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.0280(5)
_cell_angle_gamma                90
_cell_volume                     2567.32(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    39426
_cell_measurement_theta_min      3.068
_cell_measurement_theta_max      79.745

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.186
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0891
1 -1 0 0.104
0 1 1 0.1163
0 -1 -1 0.1296
1 0 0 0.1326
-1 0 0 0.1208
-1 1 1 0.0797
1 -1 -1 0.1066
-1 0 1 0.0964
1 0 -1 0.1334
-1 -1 0 0.1106
0 0 1 0.1374
-1 -1 1 0.1135
0 0 -1 0.1414
0 -1 1 0.1219
0 1 -1 0.1441
0 -1 0 0.0957
0 1 0 0.0983
-1 1 -1 0.1355
-1 0 -1 0.1382
1 0 1 0.169
1 -1 1 0.1273

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9993 1.0014 -0.0001 0.1609 0.0052 -0.0166
0.9993 -1.0014 0.0001 -0.1609 -0.0052 0.0166
0.0003 1.001 1.0003 0.0773 0.0478 0.1239
-0.0003 -1.001 -1.0003 -0.0773 -0.0478 -0.1239
0.9999 -0.0009 0.0002 -0.0817 -0.0464 0.0764
-0.9999 0.0009 -0.0002 0.0817 0.0464 -0.0764
-0.9996 1.002 1.0002 0.159 0.0942 0.0475
0.9996 -1.002 -1.0002 -0.159 -0.0942 -0.0475
-1.0002 0.0015 1.0001 0.0798 0.1354 -0.0122
1.0002 -0.0015 -1.0001 -0.0798 -0.1354 0.0122
-1.0005 -0.9995 -0.0002 0.0025 0.0877 -0.1361
-0.0003 0.0006 1.0003 -0.0019 0.089 0.0642
-1.0008 -0.999 1.0001 0.0006 0.1767 -0.072
0.0003 -0.0006 -1.0003 0.0019 -0.089 -0.0642
-0.0009 -0.9999 1.0003 -0.0811 0.1303 0.0044
0.0009 0.9999 -1.0003 0.0811 -0.1303 -0.0044
-0.0006 -1.0005 0 -0.0792 0.0412 -0.0597
0.0006 1.0005 0 0.0792 -0.0412 0.0597
-0.999 1.0008 -1.0004 0.1629 -0.0839 -0.0808
-0.9996 0.0004 -1.0005 0.0836 -0.0426 -0.1406
0.9996 -0.0004 1.0005 -0.0836 0.0426 0.1406
0.999 -1.0008 1.0004 -0.1629 0.0839 0.0808


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.66057
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.61
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.783

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0816597
_diffrn_orient_matrix_ub_12      0.0792271
_diffrn_orient_matrix_ub_13      -0.0019806
_diffrn_orient_matrix_ub_21      -0.0464697
_diffrn_orient_matrix_ub_22      -0.0411943
_diffrn_orient_matrix_ub_23      0.0890125
_diffrn_orient_matrix_ub_31      0.0764454
_diffrn_orient_matrix_ub_32      0.0596715
_diffrn_orient_matrix_ub_33      0.0641618
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_number            50337
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.406
_diffrn_reflns_theta_max         70.459
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             4926
_reflns_number_gt                4810
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  50.00   0.50    0.10    --  -23.00  76.00-144.00  190
  2  ω     26.00 120.00   0.50    0.10    --   47.95  76.00-144.00  188
  3  ω     91.00 177.00   0.50    0.50    --  113.25  76.00-144.00  172
  4  ω    101.00 177.00   0.50    0.50    --  113.25  40.00 -39.10  152
  5  ω    101.00 177.00   0.50    0.50    --  113.25  45.00-125.01  152
  6  ω    101.00 177.00   0.50    0.50    --  113.25  45.00-180.00  152
  7  ω     99.00 177.00   0.50    0.50    --  113.25  56.00-164.78  156
  8  ω     97.00 177.00   0.50    0.50    --  113.25  61.00 -30.00  160
  9  ω    100.00 177.00   0.50    0.50    --  113.25  15.00  60.00  154
 10  ω    101.00 177.00   0.50    0.50    --  113.25  30.00 150.00  152
 11  ω    101.00 177.00   0.50    0.50    --  113.25  45.00 150.00  152
 12  ω     97.00 177.00   0.50    0.50    --  113.25  61.00 150.00  160
 13  ω    101.00 177.00   0.50    0.50    --  113.25  45.00   0.00  152
 14  ω    101.00 177.00   0.50    0.50    --  113.25  19.00 -63.30  152
 15  ω    101.00 177.00   0.50    0.50    --  113.25  45.00-150.00  152
 16  ω    101.00 177.00   0.50    0.50    --  113.25  45.00 -90.00  152
 17  ω    100.00 177.00   0.50    0.50    --  113.25  15.00 -30.00  154
 18  ω     91.00 177.00   0.50    0.50    --  113.25  77.00 -60.00  172
 19  ω     91.00 177.00   0.50    0.50    --  113.25  77.00-120.00  172
 20  ω     92.00 177.00   0.50    0.50    --  113.25  73.00 -18.17  170
 21  ω     42.00  98.00   0.50    0.50    --  113.25 -76.00  88.00  112
 22  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00 120.00  120
 23  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00   0.00  120
 24  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00 -60.00  120
 25  ω     42.00  68.00   0.50    0.50    --  113.25 -61.00   0.00   52
 26  ω     42.00  95.00   0.50    0.50    --  113.25 -75.00   3.56  106
 27  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00  30.00  120
 28  ω     42.00 106.00   0.50    0.50    --  113.25 -94.00 150.00  128
 29  ω     42.00  68.00   0.50    0.50    --  113.25 -61.00  90.00   52
 30  ω     42.00 106.00   0.50    0.50    --  113.25 -94.00  90.00  128
 31  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00  60.00  120
 32  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00 150.00  120
 33  ω     36.00 121.00   0.50    0.10    --   47.95  38.00 -30.00  170
 34  ω     42.00  68.00   0.50    0.50    --  113.25 -61.00-180.00   52
 35  ω     42.00 106.00   0.50    0.50    --  113.25 -94.00-180.00  128
 36  ω     42.00 102.00   0.50    0.50    --  113.25 -77.00-180.00  120
 37  ω    -24.00  70.00   0.50    0.10    --   47.95 -76.00  88.00  188
 38  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00  90.00   98
 39  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 120.00   98
 40  ω     25.00  89.00   0.50    0.10    --   47.95  77.00  90.00  128
 41  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 -30.00   98
 42  ω    -46.00  50.00   0.50    0.10    --  -23.00  77.00 -30.00  192
 43  ω    -70.00 -12.00   0.50    0.10    --  -23.00 125.00  60.00  116
 44  ω    -97.00 -10.00   0.50    0.10    --  -23.00 -19.00-150.00  174
 45  ω    -94.00  -8.00   0.50    0.10    --  -23.00 -57.00-180.00  172
 46  ω    -95.00   0.00   0.50    0.10    --  -23.00 -76.00  88.00  190
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.8791P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4926
_refine_ls_number_parameters     315
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Uiso/Uaniso restraints and constraints
Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        3. Others
 Sof(O00C)=Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H20A)=Sof(H20B)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(O4)=FVAR(1)
 Sof(H15C)=Sof(H15D)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(O0)=
 1-FVAR(2)
 Sof(O3)=Sof(H15A)=Sof(H15B)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 FVAR(2)
        4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C22(H22A,H22B), C21(H21A,H21B), C20(H20A,
 H20B), C20(H20C,H20D), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D),
 C18(H18A,H18B), C19(H19A,H19B), C19A(H19C,H19D), C18A(H18C,H18D), C21A(H21C,
 H21D), C22A(H22C,H22D)
        4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C4(H4), C5(H5)
        4.c Idealised Me refined as rotating group:
 C10(H10C,H10A,H10B), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.60550(2) 0.54830(2) 0.46990(2) 0.03361(8) Uani 1 1 d . . . . .
K1 K 0.42830(3) 0.47253(3) 0.29854(2) 0.04779(10) Uani 1 1 d . . . . .
O1 O 0.53493(8) 0.41937(7) 0.47339(7) 0.0353(2) Uani 1 1 d . . . . .
O2 O 0.58646(9) 0.57356(9) 0.33519(8) 0.0459(3) Uani 1 1 d . . . . .
C1 C 0.73788(12) 0.58074(12) 0.55232(11) 0.0401(3) Uani 1 1 d . . . . .
C7 C 0.59107(13) 0.33403(11) 0.48257(12) 0.0423(3) Uani 1 1 d . . . . .
O3 O 0.2869(6) 0.5435(5) 0.1641(5) 0.0771(15) Uani 0.706(14) 1 d . . P A 1
C6 C 0.74502(14) 0.65674(14) 0.61444(13) 0.0508(4) Uani 1 1 d . . . . .
H6 H 0.684054 0.693778 0.620398 0.061 Uiso 1 1 calc R U . . .
C3 C 0.92457(15) 0.55464(14) 0.60022(15) 0.0566(5) Uani 1 1 d . . . . .
H3 H 0.986338 0.5187 0.594152 0.068 Uiso 1 1 calc R U . . .
C10 C 0.64174(15) 0.32426(13) 0.58354(13) 0.0528(4) Uani 1 1 d . . . . .
H10C H 0.69225 0.374965 0.596398 0.079 Uiso 1 1 calc R U . . .
H10A H 0.678313 0.264281 0.589902 0.079 Uiso 1 1 calc R U . . .
H10B H 0.587203 0.327253 0.629202 0.079 Uiso 1 1 calc R U . . .
C11 C 0.65194(14) 0.62487(14) 0.27915(12) 0.0507(4) Uani 1 1 d . . . . .
O00C O 0.4703(8) 0.3601(7) 0.1609(9) 0.083(3) Uani 0.381(9) 1 d . . P A 2
C2 C 0.83220(13) 0.53118(13) 0.54792(13) 0.0469(4) Uani 1 1 d . . . . .
H2 H 0.832811 0.478671 0.506846 0.056 Uiso 1 1 calc R U . . .
C9 C 0.67567(15) 0.33340(14) 0.41015(14) 0.0560(4) Uani 1 1 d . . . . .
H9A H 0.642011 0.338311 0.345548 0.084 Uiso 1 1 calc R U . . .
H9B H 0.715729 0.275159 0.416194 0.084 Uiso 1 1 calc R U . . .
H9C H 0.723287 0.38632 0.422448 0.084 Uiso 1 1 calc R U . . .
C4 C 0.92705(15) 0.62973(16) 0.66083(14) 0.0612(5) Uani 1 1 d . . . . .
H4 H 0.990112 0.645877 0.697101 0.073 Uiso 1 1 calc R U . . .
C5 C 0.83733(16) 0.68107(16) 0.66829(14) 0.0621(5) Uani 1 1 d . . . . .
H5 H 0.837857 0.733138 0.710009 0.074 Uiso 1 1 calc R U . . .
C13 C 0.66656(19) 0.72378(16) 0.31716(15) 0.0663(5) Uani 1 1 d . . . . .
H13A H 0.597746 0.753958 0.318979 0.099 Uiso 1 1 calc R U . . .
H13B H 0.710231 0.759213 0.275361 0.099 Uiso 1 1 calc R U . . .
H13C H 0.701089 0.721783 0.381594 0.099 Uiso 1 1 calc R U . . .
C14 C 0.59898(18) 0.62887(18) 0.17791(13) 0.0669(6) Uani 1 1 d . . . . .
H14A H 0.590979 0.565534 0.152384 0.1 Uiso 1 1 calc R U . . .
H14B H 0.642549 0.665619 0.137138 0.1 Uiso 1 1 calc R U . . .
H14C H 0.529581 0.657997 0.179523 0.1 Uiso 1 1 calc R U . . .
C8 C 0.51609(16) 0.25275(12) 0.46096(17) 0.0601(5) Uani 1 1 d . . . . .
H8A H 0.458302 0.255664 0.503287 0.09 Uiso 1 1 calc R U . . .
H8B H 0.554173 0.193875 0.471167 0.09 Uiso 1 1 calc R U . . .
H8C H 0.487601 0.256482 0.394545 0.09 Uiso 1 1 calc R U . . .
C12 C 0.75894(17) 0.5766(2) 0.27580(17) 0.0728(6) Uani 1 1 d . . . . .
H12A H 0.794422 0.575408 0.339875 0.109 Uiso 1 1 calc R U . . .
H12B H 0.802284 0.610849 0.232774 0.109 Uiso 1 1 calc R U . . .
H12C H 0.748508 0.512639 0.252601 0.109 Uiso 1 1 calc R U . . .
C15 C 0.1826(3) 0.5500(2) 0.1785(2) 0.0899(8) Uani 1 1 d . . . . .
H15A H 0.162163 0.616345 0.183268 0.108 Uiso 0.706(14) 1 calc R U P A 1
H15B H 0.168066 0.518664 0.238891 0.108 Uiso 0.706(14) 1 calc R U P A 1
H15C H 0.16543 0.52507 0.241182 0.108 Uiso 0.294(14) 1 calc R U P A 2
H15D H 0.176436 0.618805 0.17794 0.108 Uiso 0.294(14) 1 calc R U P A 2
C22 C 0.5508(7) 0.3481(5) 0.1103(6) 0.0789(19) Uani 0.619(9) 1 d . . P A 1
H22A H 0.526075 0.404678 0.075242 0.095 Uiso 0.619(9) 1 calc R U P A 1
H22B H 0.6238 0.358736 0.136879 0.095 Uiso 0.619(9) 1 calc R U P A 1
C21 C 0.5463(4) 0.2696(4) 0.0488(3) 0.0642(12) Uani 0.619(9) 1 d . . P A 1
H21A H 0.609134 0.22962 0.060716 0.077 Uiso 0.619(9) 1 calc R U P A 1
H21B H 0.540997 0.289083 -0.018851 0.077 Uiso 0.619(9) 1 calc R U P A 1
C20 C 0.4464(3) 0.2186(2) 0.0744(2) 0.1007(10) Uani 1 1 d . . . . .
H20A H 0.384247 0.241337 0.034937 0.121 Uiso 0.619(9) 1 calc R U P A 1
H20B H 0.453284 0.150601 0.064909 0.121 Uiso 0.619(9) 1 calc R U P A 1
H20C H 0.434677 0.156213 0.101651 0.121 Uiso 0.381(9) 1 calc R U P A 2
H20D H 0.42155 0.218299 0.006114 0.121 Uiso 0.381(9) 1 calc R U P A 2
C16 C 0.1217(3) 0.5060(3) 0.0989(3) 0.1086(10) Uani 1 1 d . . . . .
H16A H 0.053293 0.537774 0.085997 0.13 Uiso 1 1 calc R U . . .
H16B H 0.108747 0.439475 0.112664 0.13 Uiso 1 1 calc R U . . .
C17 C 0.1869(3) 0.5155(4) 0.0179(3) 0.1310(14) Uani 1 1 d . . . . .
H17A H 0.15584 0.56085 -0.029073 0.157 Uiso 0.706(14) 1 calc R U P A 1
H17B H 0.195691 0.454873 -0.014038 0.157 Uiso 0.706(14) 1 calc R U P A 1
H17C H 0.159536 0.47681 -0.036538 0.157 Uiso 0.294(14) 1 calc R U P A 2
H17D H 0.190757 0.581265 -0.002853 0.157 Uiso 0.294(14) 1 calc R U P A 2
C18 C 0.2910(4) 0.5507(6) 0.0637(3) 0.092(2) Uani 0.706(14) 1 d . . P A 1
H18A H 0.349756 0.512732 0.042205 0.111 Uiso 0.706(14) 1 calc R U P A 1
H18B H 0.302368 0.61633 0.045306 0.111 Uiso 0.706(14) 1 calc R U P A 1
C19 C 0.4377(6) 0.2395(5) 0.1700(4) 0.101(2) Uani 0.619(9) 1 d . . P A 1
H19A H 0.362828 0.238934 0.184489 0.121 Uiso 0.619(9) 1 calc R U P A 1
H19B H 0.475653 0.192249 0.21053 0.121 Uiso 0.619(9) 1 calc R U P A 1
C19A C 0.3891(5) 0.2956(6) 0.1297(7) 0.075(3) Uani 0.381(9) 1 d . . P A 2
H19C H 0.33435 0.326776 0.087548 0.09 Uiso 0.381(9) 1 calc R U P A 2
H19D H 0.355637 0.268552 0.184836 0.09 Uiso 0.381(9) 1 calc R U P A 2
C18A C 0.2886(12) 0.4822(18) 0.0567(9) 0.110(5) Uani 0.294(14) 1 d . U P A 2
H18C H 0.291651 0.41333 0.055276 0.131 Uiso 0.294(14) 1 calc R U P A 2
H18D H 0.345891 0.50754 0.020335 0.131 Uiso 0.294(14) 1 calc R U P A 2
C21A C 0.5441(11) 0.2417(12) 0.0853(13) 0.134(5) Uani 0.381(9) 1 d . U P A 2
H21C H 0.570157 0.25124 0.021334 0.161 Uiso 0.381(9) 1 calc R U P A 2
H21D H 0.583584 0.188534 0.114955 0.161 Uiso 0.381(9) 1 calc R U P A 2
C22A C 0.5686(10) 0.3216(9) 0.1401(9) 0.079(3) Uani 0.381(9) 1 d . U P A 2
H22C H 0.609155 0.366593 0.103918 0.095 Uiso 0.381(9) 1 calc R U P A 2
H22D H 0.610587 0.304969 0.199587 0.095 Uiso 0.381(9) 1 calc R U P A 2
O4 O 0.4804(6) 0.3267(4) 0.1886(4) 0.0804(16) Uani 0.619(9) 1 d . . P A 1
O0 O 0.2963(17) 0.5136(16) 0.1461(13) 0.095(5) Uani 0.294(14) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 K1 3.3662(4) . ?
Zn1 K1 3.3300(4) 3_666 ?
Zn1 O1 2.0629(10) 3_666 ?
Zn1 O1 2.0594(10) . ?
Zn1 O2 1.9284(11) . ?
Zn1 C1 2.0331(15) . ?
K1 O1 2.8306(11) . ?
K1 O2 2.5071(12) . ?
K1 C1 3.1777(15) 3_666 ?
K1 O3 2.717(8) . ?
K1 C6 3.1937(19) 3_666 ?
K1 C10 3.502(2) 3_666 ?
K1 O00C 2.605(11) . ?
K1 C19A 3.489(6) . ?
K1 O4 2.713(7) . ?
K1 O0 2.70(2) . ?
O1 C7 1.4198(18) . ?
O2 C11 1.3974(19) . ?
C1 C6 1.397(2) . ?
C1 C2 1.402(2) . ?
C7 C10 1.525(2) . ?
C7 C9 1.535(2) . ?
C7 C8 1.525(2) . ?
O3 C15 1.363(8) . ?
O3 C18 1.421(8) . ?
C6 H6 0.95 . ?
C6 C5 1.398(3) . ?
C3 H3 0.95 . ?
C3 C2 1.385(3) . ?
C3 C4 1.373(3) . ?
C10 H10C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C11 C13 1.524(3) . ?
C11 C14 1.534(2) . ?
C11 C12 1.533(3) . ?
O00C C19A 1.434(12) . ?
O00C C22A 1.418(17) . ?
C2 H2 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C4 H4 0.95 . ?
C4 C5 1.370(3) . ?
C5 H5 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C15 H15C 0.99 . ?
C15 H15D 0.99 . ?
C15 C16 1.461(4) . ?
C15 O0 1.64(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 C21 1.420(10) . ?
C22 O4 1.500(10) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 C20 1.532(6) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 H20C 0.99 . ?
C20 H20D 0.99 . ?
C20 C19 1.391(5) . ?
C20 C19A 1.563(7) . ?
C20 C21A 1.287(15) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C16 C17 1.462(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C17 H17C 0.99 . ?
C17 H17D 0.99 . ?
C17 C18 1.520(6) . ?
C17 C18A 1.452(14) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C19 O4 1.382(8) . ?
C19A H19C 0.99 . ?
C19A H19D 0.99 . ?
C18A H18C 0.99 . ?
C18A H18D 0.99 . ?
C18A O0 1.33(2) . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C21A C22A 1.406(18) . ?
C22A H22C 0.99 . ?
C22A H22D 0.99 . ?

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 Zn1 K1 123.061(8) 3_666 . ?
O1 Zn1 K1 57.75(3) 3_666 3_666 ?
O1 Zn1 K1 56.96(3) . . ?
O1 Zn1 K1 79.01(3) . 3_666 ?
O1 Zn1 K1 78.06(3) 3_666 . ?
O1 Zn1 O1 78.50(4) . 3_666 ?
O2 Zn1 K1 164.30(4) . 3_666 ?
O2 Zn1 K1 47.54(3) . . ?
O2 Zn1 O1 106.58(5) . 3_666 ?
O2 Zn1 O1 99.63(5) . . ?
O2 Zn1 C1 124.04(5) . . ?
C1 Zn1 K1 166.09(5) . . ?
C1 Zn1 K1 67.76(4) . 3_666 ?
C1 Zn1 O1 122.57(5) . . ?
C1 Zn1 O1 115.82(5) . 3_666 ?
Zn1 K1 Zn1 56.939(8) 3_666 . ?
Zn1 K1 C10 63.66(3) 3_666 3_666 ?
Zn1 K1 C10 64.66(3) . 3_666 ?
Zn1 K1 C19A 141.23(14) . . ?
Zn1 K1 C19A 125.36(18) 3_666 . ?
O1 K1 Zn1 38.05(2) . 3_666 ?
O1 K1 Zn1 37.58(2) . . ?
O1 K1 C1 70.29(3) . 3_666 ?
O1 K1 C6 79.22(4) . 3_666 ?
O1 K1 C10 86.30(4) . 3_666 ?
O1 K1 C19A 115.64(19) . . ?
O2 K1 Zn1 90.46(3) . 3_666 ?
O2 K1 Zn1 34.57(2) . . ?
O2 K1 O1 69.34(3) . . ?
O2 K1 C1 124.53(4) . 3_666 ?
O2 K1 O3 114.24(14) . . ?
O2 K1 C6 145.57(4) . 3_666 ?
O2 K1 C10 69.44(4) . 3_666 ?
O2 K1 O00C 107.9(2) . . ?
O2 K1 C19A 129.47(10) . . ?
O2 K1 O4 109.75(16) . . ?
O2 K1 O0 119.0(5) . . ?
C1 K1 Zn1 92.83(3) 3_666 . ?
C1 K1 Zn1 36.31(3) 3_666 3_666 ?
C1 K1 C6 25.32(4) 3_666 3_666 ?
C1 K1 C10 71.55(5) 3_666 3_666 ?
C1 K1 C19A 101.79(13) 3_666 . ?
O3 K1 Zn1 139.13(16) . . ?
O3 K1 Zn1 126.15(16) . 3_666 ?
O3 K1 O1 163.85(16) . . ?
O3 K1 C1 96.31(14) . 3_666 ?
O3 K1 C6 92.42(14) . 3_666 ?
O3 K1 C10 80.74(17) . 3_666 ?
C6 K1 Zn1 111.12(3) 3_666 . ?
C6 K1 Zn1 55.40(3) 3_666 3_666 ?
C6 K1 C10 95.51(5) 3_666 3_666 ?
C6 K1 C19A 76.61(14) 3_666 . ?
O00C K1 Zn1 124.8(2) . . ?
O00C K1 O1 111.6(3) . . ?
O00C K1 C10 160.1(3) . 3_666 ?
O00C K1 C19A 21.6(3) . . ?
O00C K1 O0 72.1(5) . . ?
C19A K1 C10 154.10(15) . 3_666 ?
O4 K1 Zn1 118.61(16) . . ?
O4 K1 Zn1 122.84(13) . 3_666 ?
O4 K1 O1 99.54(15) . . ?
O4 K1 C1 113.09(14) . 3_666 ?
O4 K1 O3 94.0(2) . . ?
O4 K1 C6 88.52(14) . 3_666 ?
O4 K1 C10 173.46(13) . 3_666 ?
O0 K1 Zn1 148.1(5) . . ?
O0 K1 O1 170.0(4) . . ?
O0 K1 C10 91.7(4) . 3_666 ?
O0 K1 C19A 64.3(5) . . ?
Zn1 O1 Zn1 101.50(4) . 3_666 ?
Zn1 O1 K1 84.20(3) 3_666 . ?
Zn1 O1 K1 85.46(3) . . ?
C7 O1 Zn1 124.00(9) . . ?
C7 O1 Zn1 127.16(9) . 3_666 ?
C7 O1 K1 121.31(9) . . ?
Zn1 O2 K1 97.89(4) . . ?
C11 O2 Zn1 127.94(10) . . ?
C11 O2 K1 133.79(10) . . ?
Zn1 C1 K1 75.92(5) . 3_666 ?
C6 C1 Zn1 123.42(13) . . ?
C6 C1 K1 77.98(10) . 3_666 ?
C6 C1 C2 113.93(15) . . ?
C2 C1 Zn1 122.58(12) . . ?
C2 C1 K1 121.36(11) . 3_666 ?
O1 C7 C10 109.98(13) . . ?
O1 C7 C9 108.52(14) . . ?
O1 C7 C8 109.70(13) . . ?
C10 C7 C9 110.29(14) . . ?
C8 C7 C10 109.50(16) . . ?
C8 C7 C9 108.83(15) . . ?
C15 O3 K1 121.9(4) . . ?
C15 O3 C18 104.3(6) . . ?
C18 O3 K1 130.6(5) . . ?
C1 C6 H6 118.3 . . ?
C1 C6 C5 123.34(18) . . ?
C5 C6 H6 118.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.15(19) . . ?
C7 C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C11 C13 110.86(15) . . ?
O2 C11 C14 107.61(14) . . ?
O2 C11 C12 110.30(16) . . ?
C13 C11 C14 109.03(17) . . ?
C13 C11 C12 110.17(18) . . ?
C12 C11 C14 108.82(17) . . ?
C19A O00C K1 116.4(6) . . ?
C22A O00C K1 128.7(8) . . ?
C22A O00C C19A 108.4(8) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.54(18) . . ?
C3 C2 H2 118.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.11(17) . . ?
C5 C4 H4 120.4 . . ?
C6 C5 H5 120 . . ?
C4 C5 C6 119.93(19) . . ?
C4 C5 H5 120 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C15 H15A 109.9 . . ?
O3 C15 H15B 109.9 . . ?
O3 C15 C16 109.1(4) . . ?
H15A C15 H15B 108.3 . . ?
H15C C15 H15D 110.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C16 C15 H15C 112.8 . . ?
C16 C15 H15D 112.8 . . ?
C16 C15 O0 94.6(7) . . ?
O0 C15 H15C 112.8 . . ?
O0 C15 H15D 112.8 . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C21 C22 O4 106.5(6) . . ?
O4 C22 H22A 110.4 . . ?
O4 C22 H22B 110.4 . . ?
C22 C21 H21A 111 . . ?
C22 C21 H21B 111 . . ?
C22 C21 C20 103.6(5) . . ?
H21A C21 H21B 109 . . ?
C20 C21 H21A 111 . . ?
C20 C21 H21B 111 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
H20C C20 H20D 109 . . ?
C19 C20 C21 104.4(3) . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C19A C20 H20C 111 . . ?
C19A C20 H20D 111 . . ?
C21A C20 H20C 111 . . ?
C21A C20 H20D 111 . . ?
C21A C20 C19A 104.0(6) . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C15 C16 C17 104.9(3) . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C16 C17 H17C 111.3 . . ?
C16 C17 H17D 111.3 . . ?
C16 C17 C18 103.2(3) . . ?
H17A C17 H17B 109.1 . . ?
H17C C17 H17D 109.2 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C18A C17 C16 102.5(6) . . ?
C18A C17 H17C 111.3 . . ?
C18A C17 H17D 111.3 . . ?
O3 C18 C17 107.7(4) . . ?
O3 C18 H18A 110.2 . . ?
O3 C18 H18B 110.2 . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O4 C19 C20 108.7(4) . . ?
O4 C19 H19A 109.9 . . ?
O4 C19 H19B 109.9 . . ?
O00C C19A C20 104.8(6) . . ?
O00C C19A H19C 110.8 . . ?
O00C C19A H19D 110.8 . . ?
C20 C19A H19C 110.8 . . ?
C20 C19A H19D 110.8 . . ?
H19C C19A H19D 108.9 . . ?
C17 C18A H18C 110.9 . . ?
C17 C18A H18D 110.9 . . ?
H18C C18A H18D 108.9 . . ?
O0 C18A C17 104.4(13) . . ?
O0 C18A H18C 110.9 . . ?
O0 C18A H18D 110.9 . . ?
C20 C21A H21C 108.1 . . ?
C20 C21A H21D 108.1 . . ?
C20 C21A C22A 116.8(11) . . ?
H21C C21A H21D 107.3 . . ?
C22A C21A H21C 108.1 . . ?
C22A C21A H21D 108.1 . . ?
O00C C22A H22C 110.7 . . ?
O00C C22A H22D 110.7 . . ?
C21A C22A O00C 105.4(11) . . ?
C21A C22A H22C 110.7 . . ?
C21A C22A H22D 110.7 . . ?
H22C C22A H22D 108.8 . . ?
C22 O4 K1 116.3(5) . . ?
C19 O4 K1 134.2(5) . . ?
C19 O4 C22 107.1(6) . . ?
C15 O0 K1 111.3(8) . . ?
C18A O0 K1 132.7(13) . . ?
C18A O0 C15 111.3(15) . . ?

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 C7 C10 71.80(16) . . . . ?
Zn1 O1 C7 C10 -72.59(16) 3_666 . . . ?
Zn1 O1 C7 C9 166.68(10) 3_666 . . . ?
Zn1 O1 C7 C9 -48.93(16) . . . . ?
Zn1 O1 C7 C8 -167.70(12) . . . . ?
Zn1 O1 C7 C8 47.90(18) 3_666 . . . ?
Zn1 O2 C11 C13 -57.8(2) . . . . ?
Zn1 O2 C11 C14 -176.96(14) . . . . ?
Zn1 O2 C11 C12 64.5(2) . . . . ?
Zn1 C1 C6 C5 -177.41(15) . . . . ?
Zn1 C1 C2 C3 176.98(14) . . . . ?
K1 O1 C7 C10 179.18(10) . . . . ?
K1 O1 C7 C9 58.45(15) . . . . ?
K1 O1 C7 C8 -60.33(16) . . . . ?
K1 O2 C11 C13 130.86(14) . . . . ?
K1 O2 C11 C14 11.7(2) . . . . ?
K1 O2 C11 C12 -106.84(17) . . . . ?
K1 C1 C6 C5 118.59(19) 3_666 . . . ?
K1 C1 C2 C3 -90.1(2) 3_666 . . . ?
K1 O3 C15 C16 -127.6(4) . . . . ?
K1 O3 C18 C17 132.5(6) . . . . ?
K1 O00C C19A C20 -161.8(6) . . . . ?
K1 O00C C22A C21A 158.2(11) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
O3 C15 C16 C17 -27.9(5) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C15 O3 C18 C17 -27.0(6) . . . . ?
C15 C16 C17 C18 9.7(6) . . . . ?
C15 C16 C17 C18A 49.4(11) . . . . ?
C22 C21 C20 C19 -29.9(7) . . . . ?
C21 C22 O4 K1 -165.8(4) . . . . ?
C21 C22 O4 C19 -0.7(8) . . . . ?
C21 C20 C19 O4 30.6(7) . . . . ?
C20 C19 O4 K1 141.8(5) . . . . ?
C20 C19 O4 C22 -19.5(8) . . . . ?
C20 C21A C22A O00C -5.6(18) . . . . ?
C16 C15 O0 K1 -144.3(8) . . . . ?
C16 C15 O0 C18A 14.5(16) . . . . ?
C16 C17 C18 O3 10.0(7) . . . . ?
C16 C17 C18A O0 -37.6(17) . . . . ?
C17 C18A O0 K1 166.7(14) . . . . ?
C17 C18A O0 C15 14(2) . . . . ?
C18 O3 C15 C16 34.2(6) . . . . ?
C19A O00C C22A C21A 8.1(14) . . . . ?
C19A C20 C21A C22A 0.8(16) . . . . ?
C21A C20 C19A O00C 4.2(12) . . . . ?
C22A O00C C19A C20 -7.6(12) . . . . ?
O4 C22 C21 C20 18.1(7) . . . . ?
O0 C15 C16 C17 -36.9(9) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_22EH021_NJ-3-118
_database_code_depnum_ccdc_archive 'CCDC 2358266'
loop_
_audit_author_name
_audit_author_address
'Lorraine Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;

_audit_creation_date             2022-02-23T19:00:21-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H82 K2 O8 Zn2'
_chemical_formula_sum            'C52 H82 K2 O8 Zn2'
_chemical_formula_weight         1044.11

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.2697(3)
_cell_length_b                   17.0018(3)
_cell_length_c                   20.8902(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.7772(18)
_cell_angle_gamma                90
_cell_volume                     5982.84(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    24674
_cell_measurement_theta_min      3.451
_cell_measurement_theta_max      76.88

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             2224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0425
-1 1 0 0.0355
1 -1 0 0.0337
-1 1 1 0.0429
1 -1 -1 0.0264
0 -1 1 0.0314
0 -1 -1 0.0461
1 1 -1 0.0364
-1 -1 1 0.0364
-1 -1 0 0.0298
1 1 0 0.0371
1 1 1 0.0348

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 1.0006 -0.9997 0.1358 -0.022 0.0985
-1.0002 1.0003 0.0001 0.1269 -0.0071 0.0204
1.0002 -1.0003 -0.0001 -0.1269 0.0071 -0.0204
-1.0003 1 0.9999 0.1179 0.0077 -0.0577
1.0003 -1 -0.9999 -0.1179 -0.0077 0.0577
0.0001 -1.0007 0.9993 -0.0764 -0.0456 -0.0818
0.0003 -1.0001 -1.0003 -0.0585 -0.0752 0.0744
0.9999 1.0008 -0.9989 0.017 0.1131 0.0651
-0.9999 -1.0008 0.9989 -0.017 -0.1131 -0.0651
-0.9998 -1.0005 -0.0009 -0.0081 -0.1279 0.013
0.9998 1.0005 0.0009 0.0081 0.1279 -0.013
0.9997 1.0002 1.0007 -0.0009 0.1428 -0.0911


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.883
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.846
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.634
_oxdiff_exptl_absorpt_empirical_full_min 0.599

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0594015
_diffrn_orient_matrix_ub_12      0.0674234
_diffrn_orient_matrix_ub_13      -0.0089082
_diffrn_orient_matrix_ub_21      0.0675161
_diffrn_orient_matrix_ub_22      0.0603814
_diffrn_orient_matrix_ub_23      0.0148706
_diffrn_orient_matrix_ub_31      -0.0166768
_diffrn_orient_matrix_ub_32      0.0037036
_diffrn_orient_matrix_ub_33      -0.078115
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_number            59420
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.467
_diffrn_reflns_theta_max         71.265
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5794
_reflns_number_gt                4850
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  -9.00   0.50    3.00    --  -23.00 -16.00  36.00  176
  2  ω    -28.00  52.00   0.50    3.00    --  -23.00  16.00-153.00  160
  3  ω     35.00 122.00   0.50    3.00    --   47.92  16.00-153.00  174
  4  ω    -26.00  22.00   0.50    3.00    --   47.92 -16.00  36.00   96
  5  ω    100.00 177.00   0.50   21.00    --  113.25  16.00-153.00  154
  6  ω    -30.00  53.00   0.50    3.00    --  -23.00  19.00 -60.00  166
  7  ω    -36.00  49.00   0.50    3.00    --  -23.00  45.00  90.00  170
  8  ω     -1.00  81.00   0.50    3.00    --   47.92 -99.00 -60.00  164
  9  ω    -26.00  23.00   0.50    3.00    --   47.92 -19.00-180.00   98
 10  ω     -1.00  81.00   0.50    3.00    --   47.92 -99.00-150.00  164
 11  ω     -1.00  81.00   0.50    3.00    --   47.92 -99.00  30.00  164
 12  ω    -26.00  23.00   0.50    3.00    --   47.92 -19.00 -90.00   98
 13  ω    -26.00  23.00   0.50    3.00    --   47.92 -19.00-120.00   98
 14  ω    -23.00  63.00   0.50    3.00    --   47.92 -57.00   0.00  172
 15  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00-120.00  128
 16  ω    101.00 177.00   0.50   21.00    --  113.25  30.00   0.00  152
 17  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00 120.00  128
 18  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00  30.00  128
 19  ω    100.00 177.00   0.50   21.00    --  113.25  15.00 -90.00  154
 20  ω     91.00 177.00   0.50   21.00    --  113.25  77.00 120.00  172
 21  ω     42.00 102.00   0.50   21.00    --  113.25 -77.00 -60.00  120
 22  ω     42.00 102.00   0.50   21.00    --  113.25 -77.00 -90.00  120
 23  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00  60.00  128
 24  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00-180.00  128
 25  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00 -30.00  128
 26  ω     42.00 102.00   0.50   21.00    --  113.25 -77.00-120.00  120
 27  ω    101.00 177.00   0.50   21.00    --  113.25  30.00 120.00  152
 28  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00-150.00  128
 29  ω    101.00 177.00   0.50   21.00    --  113.25  45.00  30.00  152
 30  ω     42.00  68.00   0.50   21.00    --  113.25 -61.00 120.00   52
 31  ω     91.00 177.00   0.50   21.00    --  113.25  77.00  30.00  172
 32  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00   0.00  128
 33  ω     42.00 102.00   0.50   21.00    --  113.25 -77.00  30.00  120
 34  ω     42.00 102.00   0.50   21.00    --  113.25 -77.00 120.00  120
 35  ω     42.00  68.00   0.50   21.00    --  113.25 -61.00 150.00   52
 36  ω     42.00  68.00   0.50   21.00    --  113.25 -61.00  30.00   52
 37  ω    101.00 177.00   0.50   21.00    --  113.25  45.00  90.00  152
 38  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00 150.00  128
 39  ω     42.00  68.00   0.50   21.00    --  113.25 -61.00-150.00   52
 40  ω     42.00 102.00   0.50   21.00    --  113.25 -77.00 -30.00  120
 41  ω     42.00  68.00   0.50   21.00    --  113.25 -61.00-180.00   52
 42  ω     42.00 106.00   0.50   21.00    --  113.25-100.00 108.96  128
 43  ω     42.00  68.00   0.50   21.00    --  113.25 -61.00  60.00   52
 44  ω     42.00 106.00   0.50   21.00    --  113.25 -94.00 -90.00  128
 45  ω    101.00 177.00   0.50   21.00    --  113.25  30.00 -30.00  152
 46  ω    101.00 177.00   0.50   21.00    --  113.25  45.00 -90.00  152
 47  ω     42.00 108.00   0.50   21.00    --  113.25-111.00-147.12  132
 48  ω     25.00 121.00   0.50    3.00    --   47.92  77.00   0.00  192
 49  ω     25.00 121.00   0.50    3.00    --   47.92  77.00 -90.00  192
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1303P)²+4.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5794
_refine_ls_number_parameters     295
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.073
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 C22-C21 = C20-C19
 1.53 with sigma of 0.02
 C24-C25
 1.54 with sigma of 0.001
 O3-C22 = O3-C19
 1.44 with sigma of 0.02
 C25-C26 = C23-C24
 1.53 with sigma of 0.001
 C21-C20
 1.54 with sigma of 0.001
 O3-C21 = O3-C20 = C22-C20 = C21-C19
 2.38 with sigma of 0.04
 O4-C26 \\sim O4-C23
 with sigma of 0.002
 O3-C22 \\sim O3-C19
 with sigma of 0.02
 C22-C21 \\sim C21-C20 \\sim C20-C19
 with sigma of 0.02
 C21-C19 \\sim C22-C20
 with sigma of 0.04
 O3-C21 \\sim O3-C20
 with sigma of 0.04
        3. Uiso/Uaniso restraints and constraints
O3 \\sim C22 \\sim C21 \\sim C20 \\sim C19: within 2A with sigma of 0.04 and
        sigma for terminal atoms of 0.08 within 2A
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.02 and sigma for
        terminal atoms of 0.01
        4. Rigid body (RIGU) restrains
 O3, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
        5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C22(H22A,
 H22B), C21(H21A,H21B), C20(H20A,H20B), C19(H19A,H19B)
        5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C10(H10), C16(H16), C13(H13), C15(H15), C14(H14)
        5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C2(H2A,
 H2B,H2C), C4(H4A,H4B,H4C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.32098(2) 0.68944(3) 0.77967(2) 0.0649(2) Uani 1 1 d . . . . .
K1 K 0.36384(5) 0.87256(6) 0.73890(4) 0.0804(3) Uani 1 1 d . . . . .
O2 O 0.25496(13) 0.74732(14) 0.68925(9) 0.0630(5) Uani 1 1 d . . . . .
O1 O 0.41881(15) 0.74793(19) 0.80721(13) 0.0839(7) Uani 1 1 d . . . . .
O4 O 0.4080(2) 0.8952(2) 0.63022(18) 0.1092(11) Uani 1 1 d D . . . .
C9 C 0.3144(2) 0.5711(2) 0.78828(17) 0.0710(8) Uani 1 1 d . . . . .
C17 C 0.2957(2) 0.4520(2) 0.84871(18) 0.0760(9) Uani 1 1 d . . . . .
C12 C 0.3108(3) 0.4013(3) 0.8011(2) 0.0817(10) Uani 1 1 d . . . . .
C18 C 0.2980(2) 0.5345(2) 0.83998(17) 0.0727(8) Uani 1 1 d . . . . .
H18 H 0.28742 0.567119 0.872332 0.087 Uiso 1 1 calc R U . . .
C11 C 0.3299(3) 0.4375(3) 0.7483(2) 0.0908(12) Uani 1 1 d . . . . .
H11 H 0.342061 0.405642 0.716353 0.109 Uiso 1 1 calc R U . . .
C10 C 0.3310(3) 0.5173(3) 0.7429(2) 0.0838(11) Uani 1 1 d . . . . .
H10 H 0.343742 0.538717 0.706442 0.101 Uiso 1 1 calc R U . . .
C5 C 0.2370(2) 0.7164(2) 0.62173(15) 0.0676(8) Uani 1 1 d . . . . .
C7 C 0.1988(3) 0.7800(3) 0.56769(16) 0.0798(10) Uani 1 1 d . . . . .
H7A H 0.153369 0.802584 0.575161 0.12 Uiso 1 1 calc R U . . .
H7B H 0.180696 0.756985 0.521121 0.12 Uiso 1 1 calc R U . . .
H7C H 0.237744 0.821457 0.572047 0.12 Uiso 1 1 calc R U . . .
C16 C 0.2793(3) 0.4159(3) 0.9031(2) 0.0873(11) Uani 1 1 d . . . . .
H16 H 0.26851 0.448216 0.935454 0.105 Uiso 1 1 calc R U . . .
C6 C 0.1799(3) 0.6464(3) 0.60868(19) 0.0842(10) Uani 1 1 d . . . . .
H6A H 0.202648 0.607331 0.645585 0.126 Uiso 1 1 calc R U . . .
H6B H 0.171641 0.622477 0.563731 0.126 Uiso 1 1 calc R U . . .
H6C H 0.128907 0.664749 0.608403 0.126 Uiso 1 1 calc R U . . .
C8 C 0.3147(3) 0.6898(2) 0.61639(19) 0.0789(10) Uani 1 1 d . . . . .
H8A H 0.348011 0.735777 0.618809 0.118 Uiso 1 1 calc R U . . .
H8B H 0.30277 0.662522 0.572134 0.118 Uiso 1 1 calc R U . . .
H8C H 0.343029 0.653972 0.654803 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3100(3) 0.3192(3) 0.8100(3) 0.0994(13) Uani 1 1 d . . . . .
H13 H 0.321771 0.285465 0.779014 0.119 Uiso 1 1 calc R U . . .
C15 C 0.2785(3) 0.3368(3) 0.9100(3) 0.1039(14) Uani 1 1 d . . . . .
H15 H 0.268413 0.314432 0.947426 0.125 Uiso 1 1 calc R U . . .
C1 C 0.4971(2) 0.7206(4) 0.8398(2) 0.0977(13) Uani 1 1 d . . . . .
C14 C 0.2928(4) 0.2876(3) 0.8618(3) 0.1097(15) Uani 1 1 d . . . . .
H14 H 0.290217 0.232108 0.865804 0.132 Uiso 1 1 calc R U . . .
C23 C 0.3778(4) 0.9521(4) 0.5777(4) 0.132(2) Uani 1 1 d D . . . .
H23A H 0.368872 1.002177 0.597775 0.158 Uiso 1 1 calc R U . . .
H23B H 0.326423 0.934228 0.542493 0.158 Uiso 1 1 calc R U . . .
C3 C 0.5136(4) 0.6951(5) 0.9112(3) 0.144(3) Uani 1 1 d . U . . .
H3A H 0.516896 0.741249 0.940348 0.216 Uiso 1 1 calc R U . . .
H3B H 0.564168 0.666575 0.929482 0.216 Uiso 1 1 calc R U . . .
H3C H 0.470885 0.660516 0.911546 0.216 Uiso 1 1 calc R U . . .
C24 C 0.4376(5) 0.9646(5) 0.5438(5) 0.186(4) Uani 1 1 d D . . . .
H24A H 0.467567 1.014152 0.560106 0.223 Uiso 1 1 calc R U . . .
H24B H 0.410646 0.966206 0.492601 0.223 Uiso 1 1 calc R U . . .
C2 C 0.5522(3) 0.7805(5) 0.8341(5) 0.163(3) Uani 1 1 d . U . . .
H2A H 0.535424 0.797024 0.785529 0.245 Uiso 1 1 calc R U . . .
H2B H 0.605877 0.758333 0.849999 0.245 Uiso 1 1 calc R U . . .
H2C H 0.552165 0.825976 0.86283 0.245 Uiso 1 1 calc R U . . .
C4 C 0.5118(4) 0.6531(6) 0.7990(4) 0.163(3) Uani 1 1 d . U . . .
H4A H 0.476819 0.609052 0.798109 0.245 Uiso 1 1 calc R U . . .
H4B H 0.567277 0.636215 0.821023 0.245 Uiso 1 1 calc R U . . .
H4C H 0.500775 0.670307 0.751356 0.245 Uiso 1 1 calc R U . . .
C25 C 0.4926(4) 0.8927(5) 0.5676(4) 0.157(3) Uani 1 1 d D U . . .
H25A H 0.481466 0.854702 0.529052 0.189 Uiso 1 1 calc R U . . .
H25B H 0.548997 0.908895 0.584016 0.189 Uiso 1 1 calc R U . . .
C26 C 0.4744(4) 0.8566(4) 0.6267(4) 0.151(3) Uani 1 1 d D U . . .
H26A H 0.463172 0.799753 0.61822 0.182 Uiso 1 1 calc R U . . .
H26B H 0.520629 0.862839 0.671201 0.182 Uiso 1 1 calc R U . . .
O3 O 0.4300(3) 1.0006(3) 0.8192(3) 0.1386(14) Uani 1 1 d D U . . .
C22 C 0.3871(5) 1.0668(5) 0.8206(5) 0.165(3) Uani 1 1 d D U . . .
H22A H 0.340213 1.051533 0.830449 0.198 Uiso 1 1 calc R U . . .
H22B H 0.367995 1.092887 0.774637 0.198 Uiso 1 1 calc R U . . .
C21 C 0.4364(6) 1.1217(6) 0.8740(6) 0.222(5) Uani 1 1 d D U . . .
H21A H 0.408599 1.139917 0.903595 0.266 Uiso 1 1 calc R U . . .
H21B H 0.451481 1.167901 0.852937 0.266 Uiso 1 1 calc R U . . .
C20 C 0.5096(6) 1.0717(6) 0.9158(5) 0.206(4) Uani 1 1 d D U . . .
H20A H 0.559299 1.101752 0.926299 0.247 Uiso 1 1 calc R U . . .
H20B H 0.50709 1.053198 0.95989 0.247 Uiso 1 1 calc R U . . .
C19 C 0.5042(5) 1.0059(6) 0.8691(6) 0.219(5) Uani 1 1 d D U . . .
H19A H 0.542953 1.01342 0.847195 0.262 Uiso 1 1 calc R U . . .
H19B H 0.517498 0.95631 0.896053 0.262 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 K1 3.3983(10) . ?
Zn1 K1 3.4130(10) 7_566 ?
Zn1 O2 2.049(2) 7_566 ?
Zn1 O2 2.056(2) . ?
Zn1 O1 1.928(3) . ?
Zn1 C9 2.028(4) . ?
K1 O2 2.823(3) . ?
K1 O1 2.535(3) . ?
K1 O4 2.715(3) . ?
K1 C9 3.227(4) 7_566 ?
K1 C18 3.191(4) 7_566 ?
K1 O3 2.728(5) . ?
O2 C5 1.420(4) . ?
O1 C1 1.404(5) . ?
O4 C23 1.406(5) . ?
O4 C26 1.406(5) . ?
C9 C18 1.376(5) . ?
C9 C10 1.433(5) . ?
C17 C12 1.420(6) . ?
C17 C18 1.418(6) . ?
C17 C16 1.421(5) . ?
C12 C11 1.420(6) . ?
C12 C13 1.410(6) . ?
C18 H18 0.95 . ?
C11 H11 0.95 . ?
C11 C10 1.362(6) . ?
C10 H10 0.95 . ?
C5 C7 1.524(5) . ?
C5 C6 1.536(6) . ?
C5 C8 1.535(5) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C16 H16 0.95 . ?
C16 C15 1.353(7) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C13 H13 0.95 . ?
C13 C14 1.350(7) . ?
C15 H15 0.95 . ?
C15 C14 1.407(8) . ?
C1 C3 1.469(7) . ?
C1 C2 1.468(8) . ?
C1 C4 1.515(10) . ?
C14 H14 0.95 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C23 C24 1.5287(10) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24 C25 1.5382(10) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 C26 1.5282(10) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
O3 C22 1.378(8) . ?
O3 C19 1.356(8) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22 C21 1.466(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 C20 1.5387(10) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 C19 1.463(9) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?

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 Zn1 K1 124.630(18) . 7_566 ?
O2 Zn1 K1 80.84(6) . 7_566 ?
O2 Zn1 K1 81.30(7) 7_566 . ?
O2 Zn1 K1 55.72(7) 7_566 7_566 ?
O2 Zn1 K1 56.04(7) . . ?
O2 Zn1 O2 79.14(8) 7_566 . ?
O1 Zn1 K1 47.58(8) . . ?
O1 Zn1 K1 162.77(9) . 7_566 ?
O1 Zn1 O2 99.99(10) . . ?
O1 Zn1 O2 107.33(11) . 7_566 ?
O1 Zn1 C9 124.41(13) . . ?
C9 Zn1 K1 67.27(10) . 7_566 ?
C9 Zn1 K1 163.46(10) . . ?
C9 Zn1 O2 121.50(12) . . ?
C9 Zn1 O2 114.95(12) . 7_566 ?
Zn1 K1 Zn1 55.371(18) . 7_566 ?
O2 K1 Zn1 37.16(4) . . ?
O2 K1 Zn1 36.86(4) . 7_566 ?
O2 K1 C9 68.89(9) . 7_566 ?
O2 K1 C18 78.66(9) . 7_566 ?
O1 K1 Zn1 34.16(6) . . ?
O1 K1 Zn1 87.98(6) . 7_566 ?
O1 K1 O2 69.24(8) . . ?
O1 K1 O4 114.08(10) . . ?
O1 K1 C9 120.01(9) . 7_566 ?
O1 K1 C18 142.23(10) . 7_566 ?
O1 K1 O3 109.66(13) . . ?
O4 K1 Zn1 120.74(9) . . ?
O4 K1 Zn1 123.35(9) . 7_566 ?
O4 K1 O2 101.23(10) . . ?
O4 K1 C9 114.65(9) . 7_566 ?
O4 K1 C18 90.80(9) . 7_566 ?
O4 K1 O3 101.35(15) . . ?
C9 K1 Zn1 35.43(7) 7_566 7_566 ?
C9 K1 Zn1 90.08(7) 7_566 . ?
C18 K1 Zn1 54.26(7) 7_566 7_566 ?
C18 K1 Zn1 109.00(8) 7_566 . ?
C18 K1 C9 24.74(9) 7_566 7_566 ?
O3 K1 Zn1 119.97(11) . 7_566 ?
O3 K1 Zn1 131.85(11) . . ?
O3 K1 O2 155.39(12) . . ?
O3 K1 C9 92.73(13) . 7_566 ?
O3 K1 C18 91.36(13) . 7_566 ?
Zn1 O2 Zn1 100.86(8) 7_566 . ?
Zn1 O2 K1 87.42(8) 7_566 . ?
Zn1 O2 K1 86.80(8) . . ?
C5 O2 Zn1 124.3(2) . . ?
C5 O2 Zn1 125.78(19) . 7_566 ?
C5 O2 K1 120.20(19) . . ?
Zn1 O1 K1 98.26(10) . . ?
C1 O1 Zn1 128.8(3) . . ?
C1 O1 K1 131.0(3) . . ?
C23 O4 K1 126.6(3) . . ?
C26 O4 K1 121.3(3) . . ?
C26 O4 C23 111.5(4) . . ?
Zn1 C9 K1 77.30(10) . 7_566 ?
C18 C9 Zn1 123.8(3) . . ?
C18 C9 K1 76.2(2) . 7_566 ?
C18 C9 C10 113.5(4) . . ?
C10 C9 Zn1 122.7(3) . . ?
C10 C9 K1 122.1(3) . 7_566 ?
C12 C17 C16 117.1(4) . . ?
C18 C17 C12 119.1(3) . . ?
C18 C17 C16 123.8(4) . . ?
C11 C12 C17 117.0(4) . . ?
C13 C12 C17 119.6(4) . . ?
C13 C12 C11 123.3(4) . . ?
K1 C18 H18 71 7_566 . ?
C9 C18 K1 79.1(2) . 7_566 ?
C9 C18 C17 125.0(3) . . ?
C9 C18 H18 117.5 . . ?
C17 C18 K1 119.3(3) . 7_566 ?
C17 C18 H18 117.5 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 H10 117.7 . . ?
C11 C10 C9 124.5(4) . . ?
C11 C10 H10 117.7 . . ?
O2 C5 C7 109.7(3) . . ?
O2 C5 C6 110.0(3) . . ?
O2 C5 C8 108.5(3) . . ?
C7 C5 C6 109.5(3) . . ?
C7 C5 C8 109.1(3) . . ?
C8 C5 C6 110.0(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C16 H16 119 . . ?
C15 C16 C17 121.9(4) . . ?
C15 C16 H16 119 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.4 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
O1 C1 C3 111.1(4) . . ?
O1 C1 C2 109.5(4) . . ?
O1 C1 C4 110.3(5) . . ?
C3 C1 C4 109.7(6) . . ?
C2 C1 C3 114.2(6) . . ?
C2 C1 C4 101.7(6) . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
O4 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
O4 C23 C24 108.8(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C24 H24A 111 . . ?
C23 C24 H24B 111 . . ?
C23 C24 C25 103.6(5) . . ?
H24A C24 H24B 109 . . ?
C25 C24 H24A 111 . . ?
C25 C24 H24B 111 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 C24 105.1(5) . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
O4 C26 C25 108.5(4) . . ?
O4 C26 H26A 110 . . ?
O4 C26 H26B 110 . . ?
C25 C26 H26A 110 . . ?
C25 C26 H26B 110 . . ?
H26A C26 H26B 108.4 . . ?
C22 O3 K1 123.0(4) . . ?
C19 O3 K1 126.8(5) . . ?
C19 O3 C22 109.7(6) . . ?
O3 C22 H22A 109.6 . . ?
O3 C22 H22B 109.6 . . ?
O3 C22 C21 110.4(6) . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C22 C21 C20 102.9(6) . . ?
H21A C21 H21B 109.1 . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C21 C20 H20A 111.2 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C19 C20 C21 102.9(6) . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
O3 C19 C20 110.7(7) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?

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 O2 C5 C7 48.4(4) 7_566 . . . ?
Zn1 O2 C5 C7 -171.0(2) . . . . ?
Zn1 O2 C5 C6 68.5(3) . . . . ?
Zn1 O2 C5 C6 -72.1(3) 7_566 . . . ?
Zn1 O2 C5 C8 167.5(2) 7_566 . . . ?
Zn1 O2 C5 C8 -51.9(4) . . . . ?
Zn1 O1 C1 C3 -67.9(6) . . . . ?
Zn1 O1 C1 C2 165.0(5) . . . . ?
Zn1 O1 C1 C4 53.9(6) . . . . ?
Zn1 C9 C18 K1 64.1(2) . . . 7_566 ?
Zn1 C9 C18 C17 -177.7(3) . . . . ?
Zn1 C9 C10 C11 177.7(4) . . . . ?
K1 O2 C5 C7 -62.4(3) . . . . ?
K1 O2 C5 C6 177.1(2) . . . . ?
K1 O2 C5 C8 56.7(3) . . . . ?
K1 O1 C1 C3 131.2(5) . . . . ?
K1 O1 C1 C2 4.1(7) . . . . ?
K1 O1 C1 C4 -107.0(6) . . . . ?
K1 O4 C23 C24 159.4(5) . . . . ?
K1 O4 C26 C25 -169.5(5) . . . . ?
K1 C9 C18 C17 118.2(4) 7_566 . . . ?
K1 C9 C10 C11 -86.9(5) 7_566 . . . ?
K1 O3 C22 C21 173.7(7) . . . . ?
K1 O3 C19 C20 -161.0(7) . . . . ?
O4 C23 C24 C25 15.9(10) . . . . ?
C17 C12 C11 C10 -2.0(7) . . . . ?
C17 C12 C13 C14 2.0(8) . . . . ?
C17 C16 C15 C14 -1.3(8) . . . . ?
C12 C17 C18 K1 97.0(4) . . . 7_566 ?
C12 C17 C18 C9 -0.3(6) . . . . ?
C12 C17 C16 C15 0.5(7) . . . . ?
C12 C11 C10 C9 0.5(7) . . . . ?
C12 C13 C14 C15 -2.7(9) . . . . ?
C18 C9 C10 C11 1.0(6) . . . . ?
C18 C17 C12 C11 1.9(6) . . . . ?
C18 C17 C12 C13 179.0(4) . . . . ?
C18 C17 C16 C15 -179.3(4) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
C10 C9 C18 K1 -119.3(3) . . . 7_566 ?
C10 C9 C18 C17 -1.1(6) . . . . ?
C16 C17 C12 C11 -177.9(4) . . . . ?
C16 C17 C12 C13 -0.8(6) . . . . ?
C16 C17 C18 K1 -83.2(4) . . . 7_566 ?
C16 C17 C18 C9 179.4(4) . . . . ?
C16 C15 C14 C13 2.4(9) . . . . ?
C13 C12 C11 C10 -178.9(5) . . . . ?
C23 O4 C26 C25 2.0(9) . . . . ?
C23 C24 C25 C26 -14.1(10) . . . . ?
C24 C25 C26 O4 8.2(10) . . . . ?
C26 O4 C23 C24 -11.6(9) . . . . ?
O3 C22 C21 C20 -12.2(13) . . . . ?
C22 O3 C19 C20 10.6(14) . . . . ?
C22 C21 C20 C19 17.2(14) . . . . ?
C21 C20 C19 O3 -17.6(15) . . . . ?
C19 O3 C22 C21 1.7(13) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.082 1.000 172.1 39.2 ?
2 0.250 0.418 0.500 172.1 39.2 ?
3 0.750 0.582 0.500 172.1 39.2 ?
4 0.750 0.918 0.000 172.1 39.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

#----------------------------------------------------------------------------#
#                       SHELX HKL AND FAB FILE                               #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_22eh088_nj-3-181
_database_code_depnum_ccdc_archive 'CCDC 2358267'
loop_
_audit_author_name
_audit_author_address
'Lorraine Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(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         'C46 H76 K2 N2 O10 Zn2'
_chemical_formula_sum            'C46 H76 K2 N2 O10 Zn2'
_chemical_formula_weight         1026.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H34KNO5Zn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3733(3)
_cell_length_b                   15.7455(3)
_cell_length_c                   18.5165(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5356.74(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14363
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      78.8650
_cell_measurement_theta_min      4.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 7 -4 0.0719
-2 -1 0 0.1311
-5 -9 -1 0.1238
0 1 1 0.0983
-2 -1 -1 0.1294
2 0 1 0.1289
-1 1 2 0.0776
0 -1 -2 0.1018
1 0 2 0.1346
2 1 -1 0.1113
-2 -1 1 0.1231
-1 -1 2 0.1159
2 -1 2 0.1320
0 2 1 0.0946
2 -2 -1 0.1554
-1 -2 2 0.1205
1 0 -1 0.1084
0 -1 -1 0.0983
-2 0 1 0.1057
0 1 -2 0.1126
1 2 -1 0.0870

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.197
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0001 7.0000 -4.0000 -0.6452 -0.3196 -0.6375
-2.0000 -1.0000 -0.0000 0.0597 0.0960 -0.1577
-4.9999 -9.0000 -1.0001 0.4394 0.8091 -0.3328
-0.0000 1.0000 1.0000 0.0134 -0.1273 -0.0116
-2.0000 -1.0000 -1.0000 -0.0089 0.1430 -0.1552
2.0000 0.0000 1.0000 0.0641 -0.0626 0.1643
-1.0000 1.0000 2.0000 0.0843 -0.1665 -0.0975
0.0000 -1.0000 -2.0000 -0.0820 0.1743 0.0141
1.0000 0.0000 2.0000 0.1350 -0.1018 0.0784
2.0000 1.0000 -1.0000 -0.1283 -0.0490 0.1602
-2.0000 -1.0000 1.0000 0.1283 0.0490 -0.1602
-1.0000 -1.0000 2.0000 0.1947 -0.0058 -0.0793
2.0000 -1.0000 2.0000 0.1880 -0.0293 0.1709
-0.0000 2.0000 1.0000 -0.0418 -0.2076 -0.0207
2.0001 -2.0000 -1.0000 0.0373 0.1920 0.1875
-1.0000 -2.0000 2.0000 0.2499 0.0745 -0.0702
1.0000 -0.0000 -1.0000 -0.0709 0.0392 0.0859
0.0000 -1.0000 -1.0000 -0.0134 0.1273 0.0116
-2.0000 -0.0000 1.0000 0.0731 -0.0313 -0.1693
-0.0000 1.0000 -2.0000 -0.1924 0.0136 -0.0041
1.0000 2.0000 -1.0000 -0.1813 -0.1215 0.0677

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         4.402
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -20.00   0.50    0.40    --  -23.00 139.00 175.00  114
  2  ω    -74.00 -16.00   0.50    0.40    --  -23.00 131.00   1.00  116
  3  ω    -95.00   0.00   0.50    0.40    --  -23.00 -77.00 -90.00  190
  4  ω    -70.00 -12.00   0.50    0.40    --  -23.00 125.00-180.00  116
  5  ω    -30.00  53.00   0.50    0.40    --  -23.00  19.00 120.00  166
  6  ω    -27.00  23.00   0.50    0.40    --   47.42 -19.00 -60.00  100
  7  ω    -25.00  40.00   0.50    0.40    --   47.42 -38.00-120.00  130
  8  ω    -27.00  23.00   0.50    0.40    --   47.42 -19.00-150.00  100
  9  ω    101.00 177.00   0.50    4.00    --  113.25  45.00  30.00  152
 10  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00   0.00   52
 11  ω     91.00 177.00   0.50    4.00    --  113.25  77.00 -90.00  172
 12  ω     96.00 177.00   0.50    4.00    --  113.25  64.00 141.86  162
 13  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00  90.00   52
 14  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00  60.00   52
 15  ω     42.00 106.00   0.50    4.00    --  113.25 -98.00-148.67  128
 16  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-180.00  128
 17  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-120.00  128
 18  ω     97.00 177.00   0.50    4.00    --  113.25  61.00-120.00  160
 19  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00 -90.00   52
 20  ω     42.00 108.00   0.50    4.00    --  113.25-106.00 -56.58  132
 21  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 -60.00  128
 22  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00-150.00   52
 23  ω     42.00  68.00   0.50    4.00    --  113.25 -61.00 -60.00   52
 24  ω     42.00 102.00   0.50    4.00    --  113.25 -77.00 150.00  120
 25  ω     42.00 102.00   0.50    4.00    --  113.25 -77.00-120.00  120
 26  ω    101.00 177.00   0.50    4.00    --  113.25  45.00 -60.00  152
 27  ω     91.00 177.00   0.50    4.00    --  113.25  75.00  -8.87  172
 28  ω     25.00  79.00   0.50    0.40    --   47.42  77.00 150.00  108
 29  ω     25.00 119.00   0.50    0.40    --   47.42  77.00   0.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022407000
_diffrn_orient_matrix_UB_12      -0.0552043000
_diffrn_orient_matrix_UB_13      0.0686137000
_diffrn_orient_matrix_UB_21      -0.0078288000
_diffrn_orient_matrix_UB_22      -0.0803302000
_diffrn_orient_matrix_UB_23      -0.0469853000
_diffrn_orient_matrix_UB_31      0.0834104000
_diffrn_orient_matrix_UB_32      -0.0090877000
_diffrn_orient_matrix_UB_33      -0.0024935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4842
_reflns_number_total             5474
_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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+4.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
3. Others
 Sof(C19A)=Sof(H19B)=Sof(H19A)=1-FVAR(1)
 Sof(C19)=Sof(H19C)=Sof(H19D)=FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18A)=Sof(H18B)=1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18C)=Sof(H18D)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C22(H22A,H22B), C17(H17C,H17D), C17(H17A,H17B), C19A(H19B,
 H19A), C23(H23A,H23B), C20(H20A,H20B), C21(H21A,H21B), C18A(H18A,H18B),
 C19(H19C,H19D), C18(H18C,H18D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5), C3(H3)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.03090(2) 0.92887(2) 0.45359(2) 0.04375(13) Uani 1 1 d . . . . .
K1 K -0.13562(3) 0.99664(4) 0.39213(3) 0.05444(17) Uani 1 1 d . . . . .
O3 O 0.17137(11) 0.90627(15) 0.37821(11) 0.0592(5) Uani 1 1 d . . . . .
O4 O -0.17173(14) 1.08438(17) 0.27294(14) 0.0759(7) Uani 1 1 d . . . . .
C11 C 0.04301(17) 1.0758(2) 0.32220(15) 0.0560(7) Uani 1 1 d . . . . .
H11A H -0.005139 1.061040 0.303217 0.084 Uiso 1 1 calc R U . . .
H11B H 0.073502 1.024799 0.323973 0.084 Uiso 1 1 calc R U . . .
H11C H 0.065793 1.118144 0.290648 0.084 Uiso 1 1 calc R U . . .
C12 C -0.03587(17) 0.8017(2) 0.35608(15) 0.0554(7) Uani 1 1 d . . . . .
C8 C 0.03503(15) 1.11249(18) 0.39827(14) 0.0477(6) Uani 1 1 d . . . . .
C10 C -0.01291(18) 1.19188(19) 0.39589(16) 0.0558(7) Uani 1 1 d . . . . .
H10A H 0.010136 1.234952 0.365286 0.084 Uiso 1 1 calc R U . . .
H10B H -0.018893 1.214385 0.444873 0.084 Uiso 1 1 calc R U . . .
H10C H -0.060696 1.177154 0.375975 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0134(2) 0.8233(2) 0.29219(16) 0.0659(8) Uani 1 1 d . . . . .
H14A H 0.018226 0.773499 0.260846 0.099 Uiso 1 1 calc R U . . .
H14B H 0.061532 0.840049 0.310047 0.099 Uiso 1 1 calc R U . . .
H14C H -0.007938 0.870336 0.264717 0.099 Uiso 1 1 calc R U . . .
O5 O -0.26992(17) 0.9207(3) 0.3816(2) 0.1168(13) Uani 1 1 d . . . . .
C4 C 0.38133(19) 0.8809(3) 0.4435(2) 0.0710(9) Uani 1 1 d . . . . .
H4 H 0.429589 0.874134 0.460982 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3007(2) 0.8974(3) 0.3416(2) 0.0763(10) Uani 1 1 d . . . . .
H6 H 0.292693 0.902608 0.291103 0.092 Uiso 1 1 calc R U . . .
C5 C 0.36990(19) 0.8890(3) 0.3706(2) 0.0772(10) Uani 1 1 d . . . . .
H5 H 0.410639 0.888774 0.338960 0.093 Uiso 1 1 calc R U . . .
C3 C 0.32415(18) 0.8823(3) 0.49213(19) 0.0690(9) Uani 1 1 d . . . . .
H3 H 0.332294 0.877679 0.542636 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1111(2) 0.7765(3) 0.3297(2) 0.0779(10) Uani 1 1 d . . . . .
H15A H -0.131712 0.822787 0.300766 0.117 Uiso 1 1 calc R U . . .
H15B H -0.142730 0.765347 0.371226 0.117 Uiso 1 1 calc R U . . .
H15C H -0.107459 0.725173 0.299967 0.117 Uiso 1 1 calc R U . . .
C13 C -0.0041(2) 0.7274(2) 0.39888(18) 0.0675(8) Uani 1 1 d . . . . .
H13A H -0.002251 0.676786 0.368082 0.101 Uiso 1 1 calc R U . . .
H13B H -0.034827 0.715895 0.441012 0.101 Uiso 1 1 calc R U . . .
H13C H 0.045210 0.741771 0.414967 0.101 Uiso 1 1 calc R U . . .
O1 O -0.00003(10) 1.05136(11) 0.44281(9) 0.0441(4) Uani 1 1 d . . . . .
O2 O -0.04413(11) 0.87320(13) 0.40077(10) 0.0522(4) Uani 1 1 d . . . . .
C9 C 0.11006(16) 1.1347(2) 0.42907(16) 0.0548(6) Uani 1 1 d . . . . .
H9A H 0.141077 1.084037 0.428438 0.082 Uiso 1 1 calc R U . . .
H9B H 0.104686 1.154825 0.478861 0.082 Uiso 1 1 calc R U . . .
H9C H 0.132408 1.179322 0.399620 0.082 Uiso 1 1 calc R U . . .
C16 C -0.1368(2) 1.1108(3) 0.2074(2) 0.0820(11) Uani 1 1 d . . . . .
H16A H -0.119715 1.060916 0.179627 0.098 Uiso 1 1 calc R U . . .
H16B H -0.094498 1.147645 0.218143 0.098 Uiso 1 1 calc R U . . .
N1 N 0.18606(14) 0.89662(18) 0.49773(13) 0.0585(6) Uani 1 1 d . . . . .
C1 C 0.13819(16) 0.90602(19) 0.44738(14) 0.0507(6) Uani 1 1 d . . . . .
C2 C 0.25435(17) 0.8909(2) 0.46417(16) 0.0550(7) Uani 1 1 d . . . . .
C7 C 0.24410(17) 0.8977(2) 0.39056(16) 0.0558(7) Uani 1 1 d . . . . .
C22 C -0.3619(4) 0.8794(5) 0.4588(3) 0.129(2) Uani 1 1 d . U . . .
H22A H -0.369634 0.919538 0.499266 0.155 Uiso 1 1 calc R U . . .
H22B H -0.383294 0.823799 0.471903 0.155 Uiso 1 1 calc R U . . .
C17 C -0.1930(2) 1.1589(4) 0.1654(2) 0.1091(18) Uani 1 1 d . . . . .
H17C H -0.200078 1.135487 0.116244 0.131 Uiso 0.245(16) 1 calc R U P A 2
H17D H -0.181897 1.220299 0.162450 0.131 Uiso 0.245(16) 1 calc R U P A 2
H17A H -0.170482 1.201761 0.133308 0.131 Uiso 0.755(16) 1 calc R U P A 1
H17B H -0.223866 1.120305 0.136287 0.131 Uiso 0.755(16) 1 calc R U P A 1
C19A C -0.2411(12) 1.1237(17) 0.2736(13) 0.080(6) Uani 0.44(6) 1 d . U P A 2
H19B H -0.276626 1.085259 0.297089 0.096 Uiso 0.44(6) 1 calc R U P A 2
H19A H -0.238601 1.176517 0.302546 0.096 Uiso 0.44(6) 1 calc R U P A 2
C23 C -0.2850(4) 0.8708(6) 0.4429(4) 0.153(3) Uani 1 1 d . U . . .
H23A H -0.255583 0.890350 0.484490 0.183 Uiso 1 1 calc R U . . .
H23B H -0.272949 0.810556 0.433224 0.183 Uiso 1 1 calc R U . . .
C20 C -0.3345(3) 0.9287(5) 0.3420(3) 0.1191(19) Uani 1 1 d . U . . .
H20A H -0.335260 0.887299 0.301757 0.143 Uiso 1 1 calc R U . . .
H20B H -0.338581 0.986637 0.321556 0.143 Uiso 1 1 calc R U . . .
C21 C -0.3947(3) 0.9122(5) 0.3921(4) 0.134(2) Uani 1 1 d . U . . .
H21A H -0.428626 0.869856 0.371329 0.161 Uiso 1 1 calc R U . . .
H21B H -0.421998 0.965127 0.401929 0.161 Uiso 1 1 calc R U . . .
C18A C -0.2607(11) 1.1395(18) 0.2174(10) 0.085(7) Uani 0.245(16) 1 d . U P A 2
H18A H -0.293111 1.189690 0.219197 0.102 Uiso 0.245(16) 1 calc R U P A 2
H18B H -0.289032 1.091144 0.197836 0.102 Uiso 0.245(16) 1 calc R U P A 2
C19 C -0.2275(11) 1.1476(13) 0.2921(12) 0.100(4) Uani 0.56(6) 1 d . U P A 1
H19C H -0.211411 1.183248 0.333180 0.120 Uiso 0.56(6) 1 calc R U P A 1
H19D H -0.274112 1.119768 0.304894 0.120 Uiso 0.56(6) 1 calc R U P A 1
C18 C -0.2350(5) 1.1994(6) 0.2245(4) 0.104(3) Uani 0.755(16) 1 d . U P A 1
H18C H -0.286978 1.203305 0.210720 0.125 Uiso 0.755(16) 1 calc R U P A 1
H18D H -0.216609 1.257577 0.233074 0.125 Uiso 0.755(16) 1 calc R U P A 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
Zn1 Zn1 3.0430(7) 5_576 ?
Zn1 K1 3.4343(7) . ?
Zn1 K1 3.6384(7) 5_576 ?
Zn1 O1 2.0244(17) 5_576 ?
Zn1 O1 2.0204(18) . ?
Zn1 O2 1.904(2) . ?
Zn1 C1 2.007(3) . ?
K1 O4 2.687(2) . ?
K1 O5 2.749(3) . ?
K1 O1 2.798(2) . ?
K1 O2 2.575(2) . ?
K1 N1 2.801(3) 5_576 ?
K1 C1 3.344(3) 5_576 ?
K1 C23 3.514(7) . ?
K1 C19 3.454(15) . ?
O3 C1 1.419(3) . ?
O3 C7 1.362(4) . ?
O4 C16 1.435(4) . ?
O4 C19A 1.418(16) . ?
O4 C19 1.473(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.529(4) . ?
C12 C14 1.528(4) . ?
C12 C15 1.519(4) . ?
C12 C13 1.529(5) . ?
C12 O2 1.406(3) . ?
C8 C10 1.530(4) . ?
C8 O1 1.422(3) . ?
C8 C9 1.532(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O5 C23 1.408(7) . ?
O5 C20 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C4 C3 1.384(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(5) . ?
C6 C7 1.379(4) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.389(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.498(6) . ?
N1 C1 1.290(4) . ?
N1 C2 1.403(4) . ?
C2 C7 1.380(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.450(9) . ?
C22 C21 1.468(8) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18A 1.60(2) . ?
C17 C18 1.484(8) . ?
C19A H19B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A C18A 1.13(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.467(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C18 1.500(17) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?

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
Zn1 Zn1 K1 61.095(15) 5_576 5_576 ?
Zn1 Zn1 K1 68.040(16) 5_576 . ?
K1 Zn1 K1 129.134(13) . 5_576 ?
O1 Zn1 Zn1 41.16(5) 5_576 5_576 ?
O1 Zn1 Zn1 41.26(5) . 5_576 ?
O1 Zn1 K1 54.56(5) . . ?
O1 Zn1 K1 90.95(5) 5_576 . ?
O1 Zn1 K1 85.33(5) . 5_576 ?
O1 Zn1 K1 49.81(5) 5_576 5_576 ?
O1 Zn1 O1 82.42(7) . 5_576 ?
O2 Zn1 Zn1 111.03(6) . 5_576 ?
O2 Zn1 K1 47.76(6) . . ?
O2 Zn1 K1 159.16(6) . 5_576 ?
O2 Zn1 O1 100.66(8) . . ?
O2 Zn1 O1 110.77(8) . 5_576 ?
O2 Zn1 C1 126.81(10) . . ?
C1 Zn1 Zn1 122.06(9) . 5_576 ?
C1 Zn1 K1 65.38(8) . 5_576 ?
C1 Zn1 K1 155.74(8) . . ?
C1 Zn1 O1 110.92(9) . 5_576 ?
C1 Zn1 O1 116.21(10) . . ?
Zn1 K1 Zn1 50.866(13) . 5_576 ?
Zn1 K1 C23 115.59(13) . . ?
Zn1 K1 C19 145.8(4) . . ?
O4 K1 Zn1 130.69(6) . . ?
O4 K1 Zn1 127.57(7) . 5_576 ?
O4 K1 O5 86.78(10) . . ?
O4 K1 O1 109.70(7) . . ?
O4 K1 N1 102.00(8) . 5_576 ?
O4 K1 C1 119.39(8) . 5_576 ?
O4 K1 C23 108.48(13) . . ?
O4 K1 C19 23.8(3) . . ?
O5 K1 Zn1 132.09(8) . 5_576 ?
O5 K1 Zn1 133.47(9) . . ?
O5 K1 O1 163.11(8) . . ?
O5 K1 N1 90.88(11) . 5_576 ?
O5 K1 C1 104.44(10) . 5_576 ?
O5 K1 C23 21.93(13) . . ?
O5 K1 C19 79.8(4) . . ?
O1 K1 Zn1 33.55(4) . 5_576 ?
O1 K1 Zn1 36.04(4) . . ?
O1 K1 N1 82.28(7) . 5_576 ?
O1 K1 C1 64.75(6) . 5_576 ?
O1 K1 C23 141.21(12) . . ?
O1 K1 C19 113.8(4) . . ?
O2 K1 Zn1 81.33(4) . 5_576 ?
O2 K1 Zn1 33.20(4) . . ?
O2 K1 O4 126.90(7) . . ?
O2 K1 O5 105.20(11) . . ?
O2 K1 O1 68.30(6) . . ?
O2 K1 N1 128.60(7) . 5_576 ?
O2 K1 C1 107.46(7) . 5_576 ?
O2 K1 C23 93.87(15) . . ?
O2 K1 C19 150.7(3) . . ?
N1 K1 Zn1 53.83(5) 5_576 5_576 ?
N1 K1 Zn1 103.88(5) 5_576 . ?
N1 K1 C1 22.04(7) 5_576 5_576 ?
N1 K1 C23 83.40(17) 5_576 . ?
N1 K1 C19 79.4(4) 5_576 . ?
C1 K1 Zn1 81.98(5) 5_576 . ?
C1 K1 Zn1 33.07(5) 5_576 5_576 ?
C1 K1 C23 90.56(16) 5_576 . ?
C1 K1 C19 98.9(4) 5_576 . ?
C23 K1 Zn1 112.63(13) . 5_576 ?
C19 K1 Zn1 117.2(5) . 5_576 ?
C19 K1 C23 98.6(4) . . ?
C7 O3 C1 105.6(2) . . ?
C16 O4 K1 137.2(2) . . ?
C16 O4 C19 108.6(7) . . ?
C19A O4 K1 116.1(6) . . ?
C19A O4 C16 106.4(6) . . ?
C19 O4 K1 108.7(7) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C14 C12 C13 110.2(3) . . ?
C15 C12 C14 110.4(3) . . ?
C15 C12 C13 108.4(3) . . ?
O2 C12 C14 109.9(3) . . ?
O2 C12 C15 107.5(3) . . ?
O2 C12 C13 110.4(2) . . ?
C11 C8 C10 109.7(2) . . ?
C11 C8 C9 110.0(2) . . ?
C10 C8 C9 110.0(2) . . ?
O1 C8 C11 108.8(2) . . ?
O1 C8 C10 108.0(2) . . ?
O1 C8 C9 110.2(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 O5 K1 111.3(3) . . ?
C20 O5 K1 139.3(3) . . ?
C20 O5 C23 107.8(4) . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C7 C6 C5 115.9(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C4 C3 H3 121.3 . . ?
C4 C3 C2 117.4(3) . . ?
C2 C3 H3 121.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Zn1 O1 Zn1 97.58(7) . 5_576 ?
Zn1 O1 K1 89.41(7) . . ?
Zn1 O1 K1 96.64(7) 5_576 . ?
C8 O1 Zn1 125.18(16) . . ?
C8 O1 Zn1 124.92(16) . 5_576 ?
C8 O1 K1 114.66(14) . . ?
Zn1 O2 K1 99.04(8) . . ?
C12 O2 Zn1 126.37(18) . . ?
C12 O2 K1 129.70(17) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C16 H16A 110.5 . . ?
O4 C16 H16B 110.5 . . ?
O4 C16 C17 106.1(3) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C1 N1 K1 103.39(19) . 5_576 ?
C1 N1 C2 107.3(2) . . ?
C2 N1 K1 131.1(2) . 5_576 ?
Zn1 C1 K1 81.55(9) . 5_576 ?
O3 C1 Zn1 118.25(19) . . ?
O3 C1 K1 143.8(2) . 5_576 ?
N1 C1 Zn1 130.4(2) . . ?
N1 C1 K1 54.56(16) . 5_576 ?
N1 C1 O3 111.1(2) . . ?
C3 C2 N1 131.8(3) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 N1 108.1(3) . . ?
O3 C7 C6 129.0(3) . . ?
O3 C7 C2 107.9(3) . . ?
C6 C7 C2 123.1(3) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C23 C22 C21 105.2(5) . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C16 C17 H17C 112.3 . . ?
C16 C17 H17D 112.3 . . ?
C16 C17 H17A 111.6 . . ?
C16 C17 H17B 111.6 . . ?
C16 C17 C18A 97.3(7) . . ?
H17C C17 H17D 109.9 . . ?
H17A C17 H17B 109.4 . . ?
C18A C17 H17C 112.3 . . ?
C18A C17 H17D 112.3 . . ?
C18 C17 C16 101.1(4) . . ?
C18 C17 H17A 111.6 . . ?
C18 C17 H17B 111.6 . . ?
O4 C19A H19B 109.2 . . ?
O4 C19A H19A 109.2 . . ?
H19B C19A H19A 107.9 . . ?
C18A C19A O4 112.0(16) . . ?
C18A C19A H19B 109.2 . . ?
C18A C19A H19A 109.2 . . ?
O5 C23 C22 107.7(6) . . ?
O5 C23 H23A 110.2 . . ?
O5 C23 H23B 110.2 . . ?
C22 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O5 C20 H20A 110.3 . . ?
O5 C20 H20B 110.3 . . ?
O5 C20 C21 106.9(5) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C20 C21 C22 106.6(5) . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C17 C18A H18A 109.6 . . ?
C17 C18A H18B 109.6 . . ?
C19A C18A C17 110.4(17) . . ?
C19A C18A H18A 109.6 . . ?
C19A C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
O4 C19 H19C 111.1 . . ?
O4 C19 H19D 111.1 . . ?
O4 C19 C18 103.3(11) . . ?
H19C C19 H19D 109.1 . . ?
C18 C19 H19C 111.1 . . ?
C18 C19 H19D 111.1 . . ?
C17 C18 C19 109.6(8) . . ?
C17 C18 H18C 109.8 . . ?
C17 C18 H18D 109.8 . . ?
C19 C18 H18C 109.8 . . ?
C19 C18 H18D 109.8 . . ?
H18C C18 H18D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O4 C16 C17 179.9(3) . . . . ?
K1 O4 C19A C18A -160(2) . . . . ?
K1 O4 C19 C18 172.4(11) . . . . ?
K1 O5 C23 C22 143.1(5) . . . . ?
K1 O5 C20 C21 -141.6(5) . . . . ?
K1 N1 C1 Zn1 -32.5(3) 5_576 . . . ?
K1 N1 C1 O3 142.0(2) 5_576 . . . ?
K1 N1 C2 C3 52.1(5) 5_576 . . . ?
K1 N1 C2 C7 -126.3(2) 5_576 . . . ?
O4 C16 C17 C18A -6.9(11) . . . . ?
O4 C16 C17 C18 33.5(7) . . . . ?
O4 C19A C18A C17 -30(3) . . . . ?
O4 C19 C18 C17 8.2(19) . . . . ?
C11 C8 O1 Zn1 -174.97(17) . . . 5_576 ?
C11 C8 O1 Zn1 51.5(3) . . . . ?
C11 C8 O1 K1 -56.6(2) . . . . ?
C10 C8 O1 Zn1 -56.0(3) . . . 5_576 ?
C10 C8 O1 Zn1 170.50(17) . . . . ?
C10 C8 O1 K1 62.5(2) . . . . ?
C14 C12 O2 Zn1 -63.6(3) . . . . ?
C14 C12 O2 K1 86.2(3) . . . . ?
O5 C20 C21 C22 -9.9(8) . . . . ?
C4 C3 C2 N1 -178.2(4) . . . . ?
C4 C3 C2 C7 -0.1(5) . . . . ?
C5 C4 C3 C2 1.0(6) . . . . ?
C5 C6 C7 O3 178.8(4) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C3 C2 C7 O3 -179.3(3) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C15 C12 O2 Zn1 176.2(2) . . . . ?
C15 C12 O2 K1 -33.9(4) . . . . ?
C13 C12 O2 Zn1 58.2(3) . . . . ?
C13 C12 O2 K1 -151.9(2) . . . . ?
C9 C8 O1 Zn1 -69.3(3) . . . . ?
C9 C8 O1 Zn1 64.3(3) . . . 5_576 ?
C9 C8 O1 K1 -177.30(17) . . . . ?
C16 O4 C19A C18A 25(3) . . . . ?
C16 O4 C19 C18 13.7(18) . . . . ?
C16 C17 C18A C19A 23(3) . . . . ?
C16 C17 C18 C19 -25.4(14) . . . . ?
N1 C2 C7 O3 -0.7(4) . . . . ?
N1 C2 C7 C6 177.8(3) . . . . ?
C1 O3 C7 C6 -177.4(4) . . . . ?
C1 O3 C7 C2 1.0(3) . . . . ?
C1 N1 C2 C3 178.4(4) . . . . ?
C1 N1 C2 C7 0.1(4) . . . . ?
C2 N1 C1 Zn1 -173.8(2) . . . . ?
C2 N1 C1 K1 -141.4(3) . . . 5_576 ?
C2 N1 C1 O3 0.6(4) . . . . ?
C7 O3 C1 Zn1 174.1(2) . . . . ?
C7 O3 C1 K1 57.3(4) . . . 5_576 ?
C7 O3 C1 N1 -1.0(4) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C19A O4 C16 C17 -6.9(16) . . . . ?
C23 O5 C20 C21 21.7(8) . . . . ?
C23 C22 C21 C20 -5.1(9) . . . . ?
C20 O5 C23 C22 -25.4(9) . . . . ?
C21 C22 C23 O5 18.4(9) . . . . ?
C19 O4 C16 C17 -30.5(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.802
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_21EH222_NJ-3-99
_database_code_depnum_ccdc_archive 'CCDC 2358269'
loop_
_audit_author_name
_audit_author_address
'Lorraine Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_date             2021-12-20T13:55:28-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H92 K2 N6 O4 Zn2'
_chemical_formula_sum            'C42 H92 K2 N6 O4 Zn2'
_chemical_formula_weight         954.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.92429(16)
_cell_length_b                   11.04872(16)
_cell_length_c                   13.15156(19)
_cell_angle_alpha                112.4692(14)
_cell_angle_beta                 92.8879(12)
_cell_angle_gamma                107.7984(13)
_cell_volume                     1371.22(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    46157
_cell_measurement_theta_min      3.699
_cell_measurement_theta_max      79.676

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.122
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0937
-1 0 -1 0.1111
0 -1 -1 0.1446
1 -1 1 0.088
-1 1 -1 0.0844
0 0 1 0.0758
0 0 -1 0.111
0 -1 1 0.0761
0 1 -1 0.0463
0 1 0 0.0696
-1 -1 1 0.0795
1 0 -1 0.1121
-1 0 1 0.0724
-1 1 1 0.0925
1 -1 -1 0.1372
-1 -1 0 0.1071
1 1 0 0.0822
1 0 0 0.0807
-1 0 0 0.088
-1 -1 -1 0.1204
1 1 1 0.0779
-1 1 0 0.0875
1 -1 0 0.1188

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 -0.0001 0.9997 0.1771 -0.0467 -0.1152
-1.0003 0.0001 -0.9997 -0.1771 0.0467 0.1152
-0.0003 -1.0001 -0.9999 -0.0582 -0.0025 0.2381
1.0002 -1.0003 0.9997 0.1923 0.0103 0.0348
-1.0002 1.0003 -0.9997 -0.1923 -0.0103 -0.0348
0.0002 -0.0001 0.9999 0.0734 0.0594 -0.088
-0.0002 0.0001 -0.9999 -0.0734 -0.0594 0.088
0.0002 -1.0003 1 0.0886 0.1164 0.0621
-0.0002 1.0003 -1 -0.0886 -0.1164 -0.0621
0 1.0002 -0.0001 -0.0152 -0.057 -0.1501
-0.9998 -1.0003 1.0003 -0.0151 0.2226 0.0893
0.9998 0.0001 -1.0002 0.0302 -0.1656 0.0607
-0.9998 -0.0001 1.0002 -0.0302 0.1656 -0.0607
-0.9997 1.0001 1.0002 -0.0454 0.1086 -0.2108
0.9997 -1.0001 -1.0002 0.0454 -0.1086 0.2108
-1.0001 -1.0002 0.0003 -0.0885 0.1631 0.1773
1.0001 1.0002 -0.0003 0.0885 -0.1631 -0.1773
1 0 -0.0003 0.1037 -0.1061 -0.0273
-1 0 0.0003 -0.1037 0.1061 0.0273
-1.0003 -1.0001 -0.9996 -0.1619 0.1037 0.2653
1.0003 1.0001 0.9996 0.1619 -0.1037 -0.2653
-1 1.0002 0.0002 -0.1189 0.0492 -0.1228
1 -1.0002 -0.0002 0.1189 -0.0492 0.1228


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.74293
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.732
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.797

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.1036969
_diffrn_orient_matrix_ub_12      -0.0151851
_diffrn_orient_matrix_ub_13      0.0734103
_diffrn_orient_matrix_ub_21      -0.1061198
_diffrn_orient_matrix_ub_22      -0.0569506
_diffrn_orient_matrix_ub_23      0.0594753
_diffrn_orient_matrix_ub_31      -0.0272797
_diffrn_orient_matrix_ub_32      -0.1500485
_diffrn_orient_matrix_ub_33      -0.0880018
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_number            51627
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.705
_diffrn_reflns_theta_max         67.904
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             4979
_reflns_number_gt                4919
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  -6.00   1.00    0.50    --  -23.00 -63.00 -29.00   89
  2  ω    -40.00  50.00   1.00    0.50    --  -23.00  63.00 107.00   90
  3  ω     31.00 120.00   1.00    0.50    --   47.95  63.00 107.00   89
  4  ω     96.00 177.00   1.00    4.00    --  113.25  63.00 107.00   81
  5  ω     42.00  71.00   1.00    4.00    --  113.25 -63.00 -29.00   29
  6  ω    -70.00 -12.00   1.00    0.50    --  -23.00 125.00  60.00   58
  7  ω    -95.00   0.00   1.00    0.50    --  -23.00 -77.00 150.00   95
  8  ω    -95.00 -10.00   1.00    0.50    --  -23.00 -45.00 150.00   85
  9  ω      9.00  42.00   1.00    0.50    --   38.00  91.00 116.34   33
 10  ω     15.00  43.00   1.00    0.50    --   42.00  87.00-179.86   28
 11  ω     17.00  43.00   1.00    0.50    --   46.00  90.00  59.44   26
 12  ω     17.00  43.00   1.00    0.50    --   46.00  90.00 -88.97   26
 13  ω     -1.00  81.00   1.00    0.50    --   47.95 -99.00 -60.00   82
 14  ω    -24.00  65.00   1.00    0.50    --   47.95 -63.00 -29.00   89
 15  ω     29.00 122.00   1.00    0.50    --   50.00  74.00  32.18   93
 16  ω     28.00 122.00   1.00    0.50    --   50.00  76.00  -1.45   94
 17  ω     35.00 131.00   1.00    0.50    --   58.00  77.00  60.28   96
 18  ω     35.00 131.00   1.00    0.50    --   58.00  77.00  84.38   96
 19  ω     39.00 135.00   1.00    0.50    --   62.00  77.00-170.00   96
 20  ω     41.00 135.00   1.00    0.50    --   62.00  73.00 -23.90   94
 21  ω     40.00 135.00   1.00    0.50    --   62.00  75.00 -85.32   95
 22  ω     39.00 135.00   1.00    0.50    --   62.00  77.00-142.50   96
 23  ω     40.00 135.00   1.00    0.50    --   62.00  76.00 120.28   95
 24  ω     44.00 139.00   1.00    0.50    --   66.00  76.00 145.95   95
 25  ω     44.00 139.00   1.00    0.50    --   66.00  75.00 -59.02   95
 26  ω     44.00 139.00   1.00    0.50    --   66.00  76.00-119.05   95
 27  ω     44.00 139.00   1.00    0.50    --   66.00  76.00  10.67   95
 28  ω     51.00 143.00   1.00    0.50    --   70.00  67.00 105.25   92
 29  ω     47.00 143.00   1.00    0.50    --   70.00  77.00  51.05   96
 30  ω     51.00 143.00   1.00    0.50    --   70.00  69.00 174.14   92
 31  ω     48.00 143.00   1.00    0.50    --   70.00  75.00 -19.04   95
 32  ω     57.00 146.00   1.00    0.50    --   74.00  64.00-110.73   89
 33  ω     55.00 146.00   1.00    0.50    --   74.00  69.00  63.40   91
 34  ω     55.00 146.00   1.00    0.50    --   74.00  69.00 121.36   91
 35  ω     59.00 151.00   1.00    0.50    --   78.00  67.00 -53.21   92
 36  ω     62.00 150.00   1.00    0.50    --   78.00  60.00 -58.94   88
 37  ω     55.00 151.00   1.00    0.50    --   78.00  77.00   3.36   96
 38  ω     62.00 154.00   1.00    4.00    --   82.00  71.00  23.37   92
 39  ω     64.00 159.00   1.00    4.00    --   86.00  76.00-177.58   95
 40  ω     70.00 162.00   1.00    4.00    --   90.00  71.00 -41.47   92
 41  ω     80.00 170.00   1.00    4.00    --   98.00  65.00  60.01   90
 42  ω     86.00 175.00   1.00    4.00    --  102.00  61.00  -1.43   89
 43  ω    136.00 173.00   1.00    4.00    --  113.25  77.00-120.00   37
 44  ω    142.00 171.00   1.00    4.00    --  113.25  61.00  90.00   29
 45  ω     53.00 103.00   1.00    4.00    --  113.25 -94.00 150.00   50
 46  ω     99.00 127.00   1.00    4.00    --  113.25  61.00  90.00   28
 47  ω     91.00 176.00   1.00    4.00    --  113.25  77.00   0.00   85
 48  ω     44.00 106.00   1.00    4.00    --  113.25 -94.00 -30.00   62
 49  ω     97.00 175.00   1.00    4.00    --  113.25  61.00 150.00   78
 50  ω    135.00 170.00   1.00    4.00    --  113.25  61.00  30.00   35
 51  ω     98.00 130.00   1.00    4.00    --  113.25  61.00  30.00   32
 52  ω     97.00 130.00   1.00    4.00    --  113.25  61.00 120.00   33
 53  ω     93.00 177.00   1.00    4.00    --  113.25  77.00 -60.00   84
 54  ω     83.00 109.00   1.00    4.00    --  113.25-113.00 -67.43   26
 55  ω     81.00 106.00   1.00    4.00    --  113.25 -94.00  60.00   25
 56  ω     45.00  88.00   1.00    4.00    --  113.25 -77.00  30.00   43
 57  ω     91.00 130.00   1.00    4.00    --  113.25  77.00-120.00   39
 58  ω     44.00  97.00   1.00    4.00    --  113.25 -77.00   0.00   53
 59  ω    132.00 167.00   1.00    4.00    --  113.25  77.00  60.00   35
 60  ω     43.00  69.00   1.00    4.00    --  113.25-113.00 -67.43   26
 61  ω     91.00 122.00   1.00    4.00    --  113.25  77.00  60.00   31
 62  ω    144.00 176.00   1.00    4.00    --  113.25  77.00 -90.00   32
 63  ω    141.00 177.00   1.00    4.00    --  113.25  70.00-100.54   36
 64  ω     94.00 126.00   1.00    4.00    --  113.25  77.00 -90.00   32
 65  ω     91.00 137.00   1.00    4.00    --  113.25  77.00 -15.41   46
 66  ω    150.00 177.00   1.00    4.00    --  113.25  77.00-150.00   27
 67  ω     95.00 135.00   1.00    4.00    --  113.25  70.00-100.54   40
 68  ω     91.00 117.00   1.00    4.00    --  113.25  77.00-150.00   26
 69  ω     98.00 163.00   1.00    4.00    --  113.25  61.00-150.00   65
 70  ω     97.00 159.00   1.00    4.00    --  113.25  61.00-180.00   62
 71  ω    138.00 164.00   1.00    4.00    --  113.25  61.00 -60.00   26
 72  ω     81.00 106.00   1.00    4.00    --  113.25 -94.00  90.00   25
 73  ω     98.00 134.00   1.00    4.00    --  113.25  61.00 -60.00   36
 74  ω     46.00  90.00   1.00    4.00    --  113.25 -77.00-180.00   44
 75  ω    150.00 176.00   1.00    4.00    --  113.25  77.00 150.00   26
 76  ω     42.00  68.00   1.00    4.00    --  113.25 -61.00 -90.00   26
 77  ω     93.00 140.00   1.00    4.00    --  113.25  77.00 150.00   47
 78  ω    142.00 168.00   1.00    4.00    --  113.25  77.00 120.00   26
 79  ω    137.00 165.00   1.00    4.00    --  113.25  61.00 -30.00   28
 80  ω     92.00 136.00   1.00    4.00    --  113.25  77.00 120.00   44
 81  ω    100.00 133.00   1.00    4.00    --  113.25  61.00 -30.00   33
 82  ω    109.00 135.00   1.00    4.00    --  113.25  45.00  60.00   26
 83  ω    144.00 172.00   1.00    4.00    --  113.25  45.00  60.00   28
 84  ω     79.00 105.00   1.00    4.00    --  113.25 -94.00-150.00   26
 85  ω     76.00 102.00   1.00    4.00    --  113.25 -94.00 120.00   26
 86  ω    142.00 171.00   1.00    4.00    --  113.25  77.00 -15.41   29
 87  ω     44.00  70.00   1.00    4.00    --  113.25 -94.00 120.00   26
 88  ω     42.00  68.00   1.00    4.00    --  113.25 -61.00 -60.00   26
 89  ω    136.00 162.00   1.00    4.00    --  113.25  61.00-120.00   26
 90  ω     50.00  94.00   1.00    4.00    --  113.25 -77.00-150.00   44
 91  ω     48.00  93.00   1.00    4.00    --  113.25 -77.00 -90.00   45
 92  ω     43.00  69.00   1.00    4.00    --  113.25 -94.00-150.00   26
 93  ω    131.00 176.00   1.00    4.00    --  113.25  77.00-180.00   45
 94  ω     45.00  71.00   1.00    4.00    --  113.25 -94.00 -90.00   26
 95  ω     80.00 106.00   1.00    4.00    --  113.25 -94.00 -90.00   26
 96  ω     77.00 105.00   1.00    4.00    --  113.25 -94.00   0.00   28
 97  ω     97.00 123.00   1.00    4.00    --  113.25  61.00-120.00   26
 98  ω     92.00 117.00   1.00    4.00    --  113.25  77.00-180.00   25
 99  ω     42.00  67.00   1.00    4.00    --  113.25 -61.00 150.00   25
100  ω     43.00  77.00   1.00    4.00    --  113.25 -94.00  90.00   34
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+0.4182P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00142(13)
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     443
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.031
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Rigid bond restraints
 C18, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        3. Others
 Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=1-FVAR(1)
 Sof(H18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H19)=Sof(H20)=
 FVAR(1)
        4.a Ternary CH refined with riding coordinates:
 C18(H18), C18(H18A), C19A(H19A)
        4.b Aromatic/amide H refined with riding coordinates:
 C20A(H20A)
        4.c X=CH2 refined with riding coordinates:
 C21(H21A,H21B), C21A(H21C,H21D)
        4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.44696(2) 0.61342(2) 0.57400(2) 0.02992(7) Uani 1 1 d . . . . .
K1 K 0.69740(3) 0.56926(3) 0.70294(2) 0.03466(8) Uani 1 1 d . . . . .
O2 O 0.54492(8) 0.57600(9) 0.44314(7) 0.03039(18) Uani 1 1 d . . . . .
O1 O 0.57616(9) 0.73697(9) 0.70930(7) 0.0357(2) Uani 1 1 d . . . . .
N2 N 0.96105(11) 0.69103(11) 0.84854(9) 0.0351(2) Uani 1 1 d . . . . .
N3 N 1.09791(12) 1.02540(12) 0.81108(10) 0.0416(3) Uani 1 1 d . . . . .
N1 N 0.72700(12) 0.49848(13) 0.89526(11) 0.0456(3) Uani 1 1 d . . . . .
C5 C 0.64362(13) 0.67756(14) 0.42213(11) 0.0379(3) Uani 1 1 d . . . . .
C1 C 0.56121(13) 0.85357(14) 0.79353(11) 0.0391(3) Uani 1 1 d . . . . .
C14 C 1.04055(15) 0.83650(15) 0.87471(12) 0.0393(3) Uani 1 1 d . . . . .
C15 C 1.01710(14) 0.87951(15) 0.78152(12) 0.0403(3) Uani 1 1 d . . . . .
C18 C 0.27270(15) 0.62614(18) 0.53730(12) 0.0491(4) Uani 1 1 d . U . . .
H18 H 0.200148 0.583889 0.57043 0.059 Uiso 0.839(6) 1 calc R U P A 1
H18A H 0.220512 0.548439 0.556078 0.059 Uiso 0.161(6) 1 calc R U P A 2
C12 C 0.95561(15) 0.67332(16) 0.95350(13) 0.0442(3) Uani 1 1 d . . . . .
C6 C 0.76535(15) 0.74551(19) 0.51451(14) 0.0509(4) Uani 1 1 d . . . . .
C11 C 0.86377(16) 0.53162(18) 0.94071(16) 0.0501(4) Uani 1 1 d . . . . .
C7 C 0.67752(16) 0.60463(18) 0.30877(13) 0.0522(4) Uani 1 1 d . . . . .
H7A H 0.710837 0.532511 0.310757 0.078 Uiso 1 1 calc R U . . .
H7B H 0.744645 0.673439 0.292528 0.078 Uiso 1 1 calc R U . . .
H7C H 0.598845 0.56112 0.250227 0.078 Uiso 1 1 calc R U . . .
C8 C 0.59132(19) 0.79015(18) 0.42049(16) 0.0531(4) Uani 1 1 d . . . . .
C17 C 1.0428(2) 1.0798(2) 0.74292(18) 0.0576(4) Uani 1 1 d . . . . .
C16 C 1.23182(17) 1.0377(2) 0.79598(16) 0.0542(4) Uani 1 1 d . . . . .
C3 C 0.44362(19) 0.8070(2) 0.84498(16) 0.0589(5) Uani 1 1 d . . . . .
C4 C 0.68560(18) 0.9295(2) 0.88324(15) 0.0602(5) Uani 1 1 d . . . . .
C13 C 1.0170(2) 0.5959(2) 0.77243(19) 0.0610(5) Uani 1 1 d . . . . .
C2 C 0.5426(2) 0.95490(18) 0.74675(17) 0.0586(4) Uani 1 1 d . . . . .
C19 C 0.2518(2) 0.7084(3) 0.48941(19) 0.0440(6) Uani 0.839(6) 1 d . . P A 1
C10 C 0.6719(2) 0.5929(2) 0.97223(18) 0.0636(5) Uani 1 1 d . . . . .
C9 C 0.6523(2) 0.3543(2) 0.8755(2) 0.0704(6) Uani 1 1 d . . . . .
C20 C 0.1272(2) 0.7278(2) 0.46940(16) 0.0489(7) Uani 0.839(6) 1 d . . P A 1
C21 C 0.1109(3) 0.8117(3) 0.4253(2) 0.0689(8) Uani 0.839(6) 1 d . . P A 1
H21A H 0.18266 0.86473 0.404104 0.083 Uiso 0.839(6) 1 calc R U P A 1
H21B H 0.027319 0.819189 0.414672 0.083 Uiso 0.839(6) 1 calc R U P A 1
H12A H 0.9289(16) 0.7499(18) 1.0059(14) 0.042(4) Uiso 1 1 d . . . . .
H15A H 0.9283(18) 0.8710(18) 0.7701(14) 0.051(5) Uiso 1 1 d . . . . .
H17A H 0.955(2) 1.0722(19) 0.7510(16) 0.057(5) Uiso 1 1 d . . . . .
H15B H 1.0319(16) 0.8171(18) 0.7116(15) 0.046(4) Uiso 1 1 d . . . . .
H14A H 1.1339(19) 0.8534(19) 0.8939(15) 0.055(5) Uiso 1 1 d . . . . .
H14B H 1.0179(16) 0.8941(18) 0.9374(15) 0.048(5) Uiso 1 1 d . . . . .
H16A H 1.235(2) 0.984(2) 0.7174(19) 0.069(6) Uiso 1 1 d . . . . .
H12B H 1.0437(18) 0.6854(19) 0.9860(15) 0.056(5) Uiso 1 1 d . . . . .
H16B H 1.281(2) 1.134(2) 0.8157(17) 0.070(6) Uiso 1 1 d . . . . .
H17B H 1.0424(19) 1.030(2) 0.6635(18) 0.062(5) Uiso 1 1 d . . . . .
H16C H 1.2740(19) 1.009(2) 0.8486(18) 0.067(6) Uiso 1 1 d . . . . .
H13B H 1.0237(19) 0.613(2) 0.7063(18) 0.062(5) Uiso 1 1 d . . . . .
H17C H 1.0932(19) 1.175(2) 0.7665(16) 0.061(5) Uiso 1 1 d . . . . .
H13A H 1.101(2) 0.614(2) 0.8125(19) 0.081(7) Uiso 1 1 d . . . . .
H13C H 0.962(2) 0.499(2) 0.7507(17) 0.068(6) Uiso 1 1 d . . . . .
H3A H 0.363(2) 0.763(2) 0.7878(18) 0.069(6) Uiso 1 1 d . . . . .
H11A H 0.8911(18) 0.459(2) 0.8911(16) 0.057(5) Uiso 1 1 d . . . . .
H2A H 0.619(2) 0.984(2) 0.7162(17) 0.064(6) Uiso 1 1 d . . . . .
H3B H 0.461(2) 0.745(2) 0.8801(19) 0.078(7) Uiso 1 1 d . . . . .
H2B H 0.463(2) 0.909(2) 0.686(2) 0.081(7) Uiso 1 1 d . . . . .
H9A H 0.691(2) 0.295(2) 0.8229(18) 0.068(6) Uiso 1 1 d . . . . .
H11B H 0.8708(18) 0.530(2) 1.0153(17) 0.063(5) Uiso 1 1 d . . . . .
H9B H 0.562(2) 0.333(2) 0.8485(17) 0.066(6) Uiso 1 1 d . . . . .
H10B H 0.674(2) 0.587(2) 1.044(2) 0.080(6) Uiso 1 1 d . . . . .
H4A H 0.761(2) 0.956(2) 0.8487(19) 0.079(7) Uiso 1 1 d . . . . .
H3C H 0.433(2) 0.886(2) 0.9046(18) 0.073(6) Uiso 1 1 d . . . . .
H9C H 0.660(2) 0.344(2) 0.9458(19) 0.076(6) Uiso 1 1 d . . . . .
H10A H 0.581(2) 0.568(2) 0.9421(18) 0.076(6) Uiso 1 1 d . . . . .
H4B H 0.679(2) 1.013(2) 0.9424(18) 0.074(6) Uiso 1 1 d . . . . .
H4C H 0.693(2) 0.862(2) 0.9131(19) 0.077(7) Uiso 1 1 d . . . . .
H2C H 0.534(2) 1.038(2) 0.805(2) 0.082(7) Uiso 1 1 d . . . . .
H10C H 0.721(2) 0.692(2) 0.9861(18) 0.078(6) Uiso 1 1 d . . . . .
H6A H 0.8014(17) 0.6765(19) 0.5120(14) 0.048(5) Uiso 1 1 d . . . . .
H6B H 0.8331(19) 0.816(2) 0.5017(16) 0.062(5) Uiso 1 1 d . . . . .
H6C H 0.7427(17) 0.7891(19) 0.5889(16) 0.054(5) Uiso 1 1 d . . . . .
H8A H 0.657(2) 0.856(2) 0.4070(17) 0.068(6) Uiso 1 1 d . . . . .
H8B H 0.511(2) 0.746(2) 0.3587(17) 0.064(5) Uiso 1 1 d . . . . .
H8C H 0.5704(19) 0.835(2) 0.4929(18) 0.062(5) Uiso 1 1 d . . . . .
H19 H 0.319(2) 0.761(2) 0.4614(18) 0.044(6) Uiso 0.839(6) 1 d . . P A 1
H20 H 0.055(2) 0.666(2) 0.4929(19) 0.058(6) Uiso 0.839(6) 1 d . . P A 1
C19A C 0.1823(12) 0.6491(14) 0.5069(8) 0.049(2) Uani 0.161(6) 1 d . U P A 2
H19A H 0.093148 0.623862 0.525762 0.059 Uiso 0.161(6) 1 calc R U P A 2
C20A C 0.2390(18) 0.7526(16) 0.4642(13) 0.065(5) Uani 0.161(6) 1 d . U P A 2
H20A H 0.331706 0.786019 0.473311 0.078 Uiso 0.161(6) 1 calc R U P A 2
C21A C 0.1765(17) 0.8057(19) 0.4143(15) 0.078(4) Uani 0.161(6) 1 d . U P A 2
H21C H 0.083634 0.776194 0.402942 0.094 Uiso 0.161(6) 1 calc R U P A 2
H21D H 0.224244 0.873516 0.389638 0.094 Uiso 0.161(6) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Zn1 3.1124(3) 2_666 ?
Zn1 K1 3.4179(3) 2_666 ?
Zn1 K1 3.4030(3) . ?
Zn1 O2 2.0480(9) 2_666 ?
Zn1 O2 2.0470(8) . ?
Zn1 O1 1.9325(9) . ?
Zn1 C18 1.9998(15) . ?
K1 O2 2.7942(9) 2_666 ?
K1 O1 2.5667(9) . ?
K1 N2 2.9796(11) . ?
K1 N1 2.9492(12) . ?
K1 C18 3.1735(15) 2_666 ?
K1 C13 3.457(2) . ?
K1 C19 3.372(2) 2_666 ?
K1 C10 3.482(2) . ?
K1 C19A 3.518(10) 2_666 ?
O2 C5 1.4231(15) . ?
O1 C1 1.4033(15) . ?
N2 C14 1.4661(17) . ?
N2 C12 1.4679(18) . ?
N2 C13 1.459(2) . ?
N3 C15 1.4646(18) . ?
N3 C17 1.451(2) . ?
N3 C16 1.458(2) . ?
N1 C11 1.460(2) . ?
N1 C10 1.454(2) . ?
N1 C9 1.463(2) . ?
C5 C6 1.529(2) . ?
C5 C7 1.526(2) . ?
C5 C8 1.526(2) . ?
C1 C3 1.524(2) . ?
C1 C4 1.526(2) . ?
C1 C2 1.525(2) . ?
C14 C15 1.511(2) . ?
C14 H14A 0.980(19) . ?
C14 H14B 0.929(18) . ?
C15 H15A 0.945(18) . ?
C15 H15B 0.972(18) . ?
C18 H18 1 . ?
C18 H18A 1 . ?
C18 C19 1.351(3) . ?
C18 C19A 1.179(10) . ?
C12 C11 1.519(2) . ?
C12 H12A 1.001(17) . ?
C12 H12B 0.981(19) . ?
C6 H6A 0.950(18) . ?
C6 H6B 0.97(2) . ?
C6 H6C 0.994(19) . ?
C11 H11A 0.96(2) . ?
C11 H11B 0.99(2) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.93(2) . ?
C8 H8B 1.01(2) . ?
C8 H8C 0.97(2) . ?
C17 H17A 0.95(2) . ?
C17 H17B 0.98(2) . ?
C17 H17C 0.94(2) . ?
C16 H16A 0.98(2) . ?
C16 H16B 0.95(2) . ?
C16 H16C 1.00(2) . ?
C3 H3A 0.99(2) . ?
C3 H3B 1.01(2) . ?
C3 H3C 0.97(2) . ?
C4 H4A 0.98(2) . ?
C4 H4B 0.98(2) . ?
C4 H4C 0.99(2) . ?
C13 H13B 0.96(2) . ?
C13 H13A 0.96(2) . ?
C13 H13C 0.97(2) . ?
C2 H2A 0.96(2) . ?
C2 H2B 1.00(2) . ?
C2 H2C 0.98(2) . ?
C19 C20 1.467(3) . ?
C19 H19 0.97(2) . ?
C10 H10B 0.97(2) . ?
C10 H10A 0.96(2) . ?
C10 H10C 1.00(2) . ?
C9 H9A 0.97(2) . ?
C9 H9B 0.95(2) . ?
C9 H9C 0.98(2) . ?
C20 C21 1.315(3) . ?
C20 H20 1.03(2) . ?
C21 H21A 0.95 . ?
C21 H21B 0.95 . ?
C19A H19A 1 . ?
C19A C20A 1.45(2) . ?
C20A H20A 0.95 . ?
C20A C21A 1.32(2) . ?
C21A H21C 0.95 . ?
C21A H21D 0.95 . ?

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
Zn1 Zn1 K1 62.606(7) 2_666 2_666 ?
Zn1 Zn1 K1 63.096(7) 2_666 . ?
K1 Zn1 K1 125.702(6) . 2_666 ?
O2 Zn1 Zn1 40.54(2) . 2_666 ?
O2 Zn1 Zn1 40.52(2) 2_666 2_666 ?
O2 Zn1 K1 82.92(2) 2_666 2_666 ?
O2 Zn1 K1 83.33(2) . . ?
O2 Zn1 K1 55.14(2) 2_666 . ?
O2 Zn1 K1 54.81(2) . 2_666 ?
O2 Zn1 O2 81.06(3) . 2_666 ?
O1 Zn1 Zn1 108.38(3) . 2_666 ?
O1 Zn1 K1 48.43(3) . . ?
O1 Zn1 K1 161.40(3) . 2_666 ?
O1 Zn1 O2 100.45(4) . 2_666 ?
O1 Zn1 O2 107.34(4) . . ?
O1 Zn1 C18 125.77(5) . . ?
C18 Zn1 Zn1 125.83(4) . 2_666 ?
C18 Zn1 K1 161.37(5) . . ?
C18 Zn1 K1 65.77(4) . 2_666 ?
C18 Zn1 O2 118.74(6) . 2_666 ?
C18 Zn1 O2 114.14(5) . . ?
Zn1 K1 Zn1 54.298(7) . 2_666 ?
Zn1 K1 C13 156.47(4) . . ?
Zn1 K1 C13 116.67(4) 2_666 . ?
Zn1 K1 C10 144.65(4) 2_666 . ?
Zn1 K1 C10 114.33(4) . . ?
Zn1 K1 C19A 54.22(15) 2_666 2_666 ?
Zn1 K1 C19A 107.62(15) . 2_666 ?
O2 K1 Zn1 36.776(17) 2_666 2_666 ?
O2 K1 Zn1 36.971(18) 2_666 . ?
O2 K1 N2 173.03(3) 2_666 . ?
O2 K1 N1 115.81(3) 2_666 . ?
O2 K1 C18 69.05(3) 2_666 2_666 ?
O2 K1 C13 149.02(4) 2_666 . ?
O2 K1 C19 77.65(4) 2_666 2_666 ?
O2 K1 C10 111.72(4) 2_666 . ?
O2 K1 C19A 86.02(17) 2_666 2_666 ?
O1 K1 Zn1 86.55(2) . 2_666 ?
O1 K1 Zn1 34.284(19) . . ?
O1 K1 O2 69.46(3) . 2_666 ?
O1 K1 N2 117.50(3) . . ?
O1 K1 N1 119.82(4) . . ?
O1 K1 C18 116.72(4) . 2_666 ?
O1 K1 C13 136.81(4) . . ?
O1 K1 C19 138.38(5) . 2_666 ?
O1 K1 C10 95.55(4) . . ?
O1 K1 C19A 134.43(19) . 2_666 ?
N2 K1 Zn1 149.65(2) . . ?
N2 K1 Zn1 139.78(2) . 2_666 ?
N2 K1 C18 106.06(4) . 2_666 ?
N2 K1 C13 24.81(4) . . ?
N2 K1 C19 95.94(4) . 2_666 ?
N2 K1 C10 69.02(4) . . ?
N2 K1 C19A 88.38(17) . 2_666 ?
N1 K1 Zn1 133.12(3) . . ?
N1 K1 Zn1 135.57(3) . 2_666 ?
N1 K1 N2 61.81(3) . . ?
N1 K1 C18 120.53(4) . 2_666 ?
N1 K1 C13 69.66(5) . . ?
N1 K1 C19 96.95(5) . 2_666 ?
N1 K1 C10 24.37(4) . . ?
N1 K1 C19A 105.3(2) . 2_666 ?
C18 K1 Zn1 88.20(3) 2_666 . ?
C18 K1 Zn1 35.07(3) 2_666 2_666 ?
C18 K1 C13 81.93(4) 2_666 . ?
C18 K1 C19 23.57(6) 2_666 2_666 ?
C18 K1 C10 143.83(5) 2_666 . ?
C18 K1 C19A 19.43(16) 2_666 2_666 ?
C13 K1 C10 85.30(5) . . ?
C13 K1 C19A 63.71(16) . 2_666 ?
C19 K1 Zn1 106.15(4) 2_666 . ?
C19 K1 Zn1 52.14(4) 2_666 2_666 ?
C19 K1 C13 71.38(5) 2_666 . ?
C19 K1 C10 120.46(6) 2_666 . ?
C19 K1 C19A 15.5(2) 2_666 2_666 ?
C10 K1 C19A 129.6(2) . 2_666 ?
Zn1 O2 Zn1 98.94(3) . 2_666 ?
Zn1 O2 K1 87.89(3) 2_666 2_666 ?
Zn1 O2 K1 88.42(3) . 2_666 ?
C5 O2 Zn1 124.29(8) . 2_666 ?
C5 O2 Zn1 126.61(8) . . ?
C5 O2 K1 119.63(7) . 2_666 ?
Zn1 O1 K1 97.28(3) . . ?
C1 O1 Zn1 123.41(8) . . ?
C1 O1 K1 135.28(8) . . ?
C14 N2 K1 118.19(8) . . ?
C14 N2 C12 108.73(11) . . ?
C12 N2 K1 112.08(8) . . ?
C13 N2 K1 96.24(11) . . ?
C13 N2 C14 110.17(13) . . ?
C13 N2 C12 110.81(13) . . ?
C17 N3 C15 110.32(13) . . ?
C17 N3 C16 109.66(14) . . ?
C16 N3 C15 110.79(13) . . ?
C11 N1 K1 112.59(9) . . ?
C11 N1 C9 108.97(15) . . ?
C10 N1 K1 98.80(10) . . ?
C10 N1 C11 110.97(14) . . ?
C10 N1 C9 109.60(17) . . ?
C9 N1 K1 115.53(11) . . ?
O2 C5 C6 110.11(11) . . ?
O2 C5 C7 108.42(11) . . ?
O2 C5 C8 108.96(12) . . ?
C7 C5 C6 110.11(13) . . ?
C8 C5 C6 109.05(14) . . ?
C8 C5 C7 110.19(13) . . ?
O1 C1 C3 110.19(12) . . ?
O1 C1 C4 108.24(12) . . ?
O1 C1 C2 110.95(12) . . ?
C3 C1 C4 109.88(15) . . ?
C3 C1 C2 109.28(15) . . ?
C2 C1 C4 108.27(15) . . ?
N2 C14 C15 113.06(11) . . ?
N2 C14 H14A 110.9(10) . . ?
N2 C14 H14B 108.1(11) . . ?
C15 C14 H14A 110.1(10) . . ?
C15 C14 H14B 107.2(10) . . ?
H14A C14 H14B 107.2(14) . . ?
N3 C15 C14 111.34(12) . . ?
N3 C15 H15A 108.1(11) . . ?
N3 C15 H15B 111.1(10) . . ?
C14 C15 H15A 108.1(11) . . ?
C14 C15 H15B 110.8(10) . . ?
H15A C15 H15B 107.1(14) . . ?
Zn1 C18 K1 79.16(5) . 2_666 ?
Zn1 C18 H18 117 . . ?
Zn1 C18 H18A 96 . . ?
K1 C18 H18 117 2_666 . ?
K1 C18 H18A 96 2_666 . ?
C19 C18 Zn1 124.78(16) . . ?
C19 C18 K1 86.48(12) . 2_666 ?
C19 C18 H18 117 . . ?
C19A C18 Zn1 167.7(8) . . ?
C19A C18 H18A 96 . . ?
N2 C12 C11 114.60(13) . . ?
N2 C12 H12A 106.9(9) . . ?
N2 C12 H12B 108.7(11) . . ?
C11 C12 H12A 110.4(9) . . ?
C11 C12 H12B 107.6(11) . . ?
H12A C12 H12B 108.5(14) . . ?
C5 C6 H6A 109.0(11) . . ?
C5 C6 H6B 110.9(11) . . ?
C5 C6 H6C 110.3(10) . . ?
H6A C6 H6B 105.9(15) . . ?
H6A C6 H6C 111.1(15) . . ?
H6B C6 H6C 109.5(15) . . ?
N1 C11 C12 114.54(12) . . ?
N1 C11 H11A 107.0(11) . . ?
N1 C11 H11B 109.6(11) . . ?
C12 C11 H11A 109.6(11) . . ?
C12 C11 H11B 107.4(11) . . ?
H11A C11 H11B 108.6(16) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 108.2(12) . . ?
C5 C8 H8B 109.7(11) . . ?
C5 C8 H8C 109.1(11) . . ?
H8A C8 H8B 109.6(16) . . ?
H8A C8 H8C 109.0(17) . . ?
H8B C8 H8C 111.1(16) . . ?
N3 C17 H17A 111.1(11) . . ?
N3 C17 H17B 112.2(12) . . ?
N3 C17 H17C 108.8(12) . . ?
H17A C17 H17B 107.7(16) . . ?
H17A C17 H17C 108.3(16) . . ?
H17B C17 H17C 108.6(17) . . ?
N3 C16 H16A 111.7(12) . . ?
N3 C16 H16B 108.1(13) . . ?
N3 C16 H16C 110.3(12) . . ?
H16A C16 H16B 107.8(17) . . ?
H16A C16 H16C 111.9(17) . . ?
H16B C16 H16C 106.9(17) . . ?
C1 C3 H3A 109.7(12) . . ?
C1 C3 H3B 108.0(13) . . ?
C1 C3 H3C 111.6(13) . . ?
H3A C3 H3B 114.6(18) . . ?
H3A C3 H3C 106.2(17) . . ?
H3B C3 H3C 106.7(17) . . ?
C1 C4 H4A 109.3(13) . . ?
C1 C4 H4B 110.3(12) . . ?
C1 C4 H4C 106.1(13) . . ?
H4A C4 H4B 110.4(18) . . ?
H4A C4 H4C 109.8(18) . . ?
H4B C4 H4C 111.0(18) . . ?
N2 C13 H13B 108.9(12) . . ?
N2 C13 H13A 106.8(14) . . ?
N2 C13 H13C 110.6(12) . . ?
H13B C13 H13A 112.1(18) . . ?
H13B C13 H13C 108.9(17) . . ?
H13A C13 H13C 109.5(18) . . ?
C1 C2 H2A 107.2(12) . . ?
C1 C2 H2B 111.5(13) . . ?
C1 C2 H2C 111.9(13) . . ?
H2A C2 H2B 109.2(17) . . ?
H2A C2 H2C 109.0(18) . . ?
H2B C2 H2C 108.1(18) . . ?
K1 C19 H19 83.6(13) 2_666 . ?
C18 C19 K1 69.94(11) . 2_666 ?
C18 C19 C20 125.9(2) . . ?
C18 C19 H19 123.4(15) . . ?
C20 C19 K1 118.06(13) . 2_666 ?
C20 C19 H19 110.7(15) . . ?
N1 C10 H10B 112.1(13) . . ?
N1 C10 H10A 109.9(13) . . ?
N1 C10 H10C 110.6(13) . . ?
H10B C10 H10A 106.3(18) . . ?
H10B C10 H10C 107.9(18) . . ?
H10A C10 H10C 109.9(18) . . ?
N1 C9 H9A 106.8(13) . . ?
N1 C9 H9B 109.2(12) . . ?
N1 C9 H9C 109.3(13) . . ?
H9A C9 H9B 113.1(18) . . ?
H9A C9 H9C 109.2(18) . . ?
H9B C9 H9C 109.1(17) . . ?
C19 C20 H20 110.8(13) . . ?
C21 C20 C19 124.4(3) . . ?
C21 C20 H20 124.8(13) . . ?
C20 C21 H21A 120 . . ?
C20 C21 H21B 120 . . ?
H21A C21 H21B 120 . . ?
K1 C19A H19A 127 2_666 . ?
C18 C19A K1 63.6(4) . 2_666 ?
C18 C19A H19A 127 . . ?
C18 C19A C20A 104.1(13) . . ?
C20A C19A H19A 127 . . ?
C19A C20A H20A 116.3 . . ?
C21A C20A C19A 127.4(16) . . ?
C21A C20A H20A 116.3 . . ?
C20A C21A H21C 120 . . ?
C20A C21A H21D 120 . . ?
H21C C21A H21D 120 . . ?

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 O2 C5 C6 -71.88(14) 2_666 . . . ?
Zn1 O2 C5 C6 65.94(15) . . . . ?
Zn1 O2 C5 C7 48.64(14) 2_666 . . . ?
Zn1 O2 C5 C7 -173.55(9) . . . . ?
Zn1 O2 C5 C8 -53.62(14) . . . . ?
Zn1 O2 C5 C8 168.57(9) 2_666 . . . ?
Zn1 O1 C1 C3 62.96(16) . . . . ?
Zn1 O1 C1 C4 -176.87(12) . . . . ?
Zn1 O1 C1 C2 -58.21(16) . . . . ?
Zn1 C18 C19 K1 74.21(11) . . . 2_666 ?
Zn1 C18 C19 C20 -175.07(15) . . . . ?
Zn1 C18 C19A K1 71(2) . . . 2_666 ?
Zn1 C18 C19A C20A -6(3) . . . . ?
K1 O2 C5 C6 178.46(10) 2_666 . . . ?
K1 O2 C5 C7 -61.03(13) 2_666 . . . ?
K1 O2 C5 C8 58.90(13) 2_666 . . . ?
K1 O1 C1 C3 -88.92(15) . . . . ?
K1 O1 C1 C4 31.25(19) . . . . ?
K1 O1 C1 C2 149.91(11) . . . . ?
K1 N2 C14 C15 -31.67(16) . . . . ?
K1 N2 C12 C11 40.92(16) . . . . ?
K1 N1 C11 C12 44.18(18) . . . . ?
K1 C18 C19 C20 110.7(2) 2_666 . . . ?
K1 C18 C19A C20A -77.5(8) 2_666 . . . ?
K1 C19 C20 C21 -97.3(3) 2_666 . . . ?
K1 C19A C20A C21A 114.2(16) 2_666 . . . ?
N2 C14 C15 N3 179.81(12) . . . . ?
N2 C12 C11 N1 -60.2(2) . . . . ?
C14 N2 C12 C11 173.45(13) . . . . ?
C18 C19 C20 C21 178.1(2) . . . . ?
C18 C19A C20A C21A 175.4(15) . . . . ?
C12 N2 C14 C15 -160.89(13) . . . . ?
C17 N3 C15 C14 -159.36(15) . . . . ?
C16 N3 C15 C14 79.01(16) . . . . ?
C13 N2 C14 C15 77.49(17) . . . . ?
C13 N2 C12 C11 -65.32(18) . . . . ?
C10 N1 C11 C12 -65.51(19) . . . . ?
C9 N1 C11 C12 173.72(17) . . . . ?

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
C6 H6C O1 0.994(19) 2.548(19) 3.383(2) 141.4(14) . yes


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_23EH377_NJ-3-378
_database_code_depnum_ccdc_archive 'CCDC 2358268'
loop_
_audit_author_name
_audit_author_address
'Lorraine Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;

_audit_creation_date             2023-12-07T16:34:26-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C34 H56 K2 O4 Zn'
_chemical_formula_sum            'C34 H56 K2 O4 Zn'
_chemical_formula_weight         672.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.08965(17)
_cell_length_b                   26.6881(3)
_cell_length_c                   18.63986(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.2607(10)
_cell_angle_gamma                90
_cell_volume                     7335.31(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    71422
_cell_measurement_theta_min      2.089
_cell_measurement_theta_max      31.823

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.156
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0893
0 1 1 0.0936
-1 0 1 0.1416
-1 -1 0 0.1387
1 1 0 0.0907
-1 -1 1 0.1294
0 -1 0 0.0782
0 1 0 0.0782
0 -1 1 0.1071
0 1 -1 0.1088
0 0 1 0.1155
0 0 -1 0.1102
1 -1 1 0.1151
1 -1 0 0.0978
-1 1 0 0.131
-1 1 1 0.1412
1 -1 -1 0.1063
1 0 1 0.107
1 0 0 0.0954
-1 0 0 0.1364
1 1 1 0.1054
-1 -1 -1 0.1309
10 27 10 0.0929
10 26 -17 0.1016
-1 35 10 0.09
-13 28 -4 0.113
-8 20 -17 0.1097

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.9993 -0.9998 0.0194 -0.0034 -0.0428
0.0001 0.9993 0.9998 -0.0194 0.0034 0.0428
-0.9998 -0.0004 0.9992 0.0353 -0.0018 0.0422
-0.9999 -0.9997 -0.0006 0.0547 -0.0052 -0.0006
0.9999 0.9997 0.0006 -0.0547 0.0052 0.0006
-0.9996 -1.0003 0.9991 0.0499 0.0172 0.0308
0.0002 -0.9999 0 0.0146 0.0191 -0.0114
-0.0002 0.9999 0 -0.0146 -0.0191 0.0114
0.0005 -1.0004 0.9997 0.0098 0.0415 0.02
-0.0005 1.0004 -0.9997 -0.0098 -0.0415 -0.02
0.0003 -0.0005 0.9997 -0.0048 0.0225 0.0314
-0.0003 0.0005 -0.9997 0.0048 -0.0225 -0.0314
1.0007 -1.0006 1.0002 -0.0304 0.0658 0.0092
1.0003 -1.0001 0.0005 -0.0255 0.0434 -0.0222
-1.0003 1.0001 -0.0005 0.0255 -0.0434 0.0222
-1 0.9995 0.9992 0.0207 -0.0209 0.0536
1 -0.9995 -0.9992 -0.0207 0.0209 -0.0536
1.0005 -0.0007 1.0003 -0.045 0.0468 0.0206
1.0001 -0.0002 0.0006 -0.0401 0.0243 -0.0108
-1.0001 0.0002 -0.0006 0.0401 -0.0243 0.0108
1.0003 0.9992 1.0003 -0.0596 0.0277 0.032
-1.0003 -0.9992 -1.0003 0.0596 -0.0277 -0.032
9.9993 26.9899 10.0039 -0.8437 -0.0471 0.5134
9.9909 26.0048 -16.989 -0.6985 -0.6348 -0.3462
-1.0038 34.9909 9.9982 -0.5191 -0.4667 0.7234
-13.0087 28.0014 -4.005 0.1323 -0.9394 0.3336
-8.0105 20.0085 -16.9991 0.1113 -0.9576 -0.2199


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.866
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.831

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0401191
_diffrn_orient_matrix_ub_12      -0.014605
_diffrn_orient_matrix_ub_13      -0.0048332
_diffrn_orient_matrix_ub_21      0.0242688
_diffrn_orient_matrix_ub_22      -0.0190604
_diffrn_orient_matrix_ub_23      0.0224618
_diffrn_orient_matrix_ub_31      -0.0108241
_diffrn_orient_matrix_ub_32      0.0113807
_diffrn_orient_matrix_ub_33      0.0314345
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_number            222585
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             22397
_reflns_number_gt                16804
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -38.00  49.00   0.50    2.00    --   13.29 -88.00  -5.00  174
  2  ω    -22.00  41.00   0.50    2.00    --   13.29  88.00 110.00  126
  3  ω    -49.00  41.00   0.50    2.00    --  -13.44  88.00 110.00  180
  4  ω    -37.00  21.00   0.50    2.00    --  -13.44 -88.00  -5.00  116
  5  ω     -7.00  94.00   0.50    2.00    --   13.29  38.00-150.00  202
  6  ω    -68.00  28.00   0.50    2.00    --   13.29 -19.00 -90.00  192
  7  ω    -68.00  28.00   0.50    2.00    --   13.29 -19.00-180.00  192
  8  ω    -89.00 -40.00   0.50    2.00    --  -13.44 178.00-180.00   98
  9  ω    -87.00 -42.00   0.50    2.00    --  -13.44-178.00 -30.00   90
 10  ω    -42.00  56.00   0.50    2.00    --  -13.44  77.00-150.00  196
 11  ω     -8.00  66.00   0.50    2.00    --   13.29  57.00 -60.00  148
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+2.8509P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22397
_refine_ls_number_parameters     848
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 C33A-C32A \\sim C33-C32
 with sigma of 0.002
 C34-C33 \\sim C32A-C31A \\sim C32-C31 \\sim C34A-C33A
 with sigma of 0.002
        3. Rigid bond restraints
 O4, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C27A, C28A, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C64, C63, C62, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
        Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
        Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
        Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
        0.01 and sigma for terminal atoms of 0.02
        5. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(2)
 Sof(H29A)=Sof(H29B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(3)
        6.a Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B), C65(H65A,H65B), C68(H68A,H68B), C29(H29A,
 H29B), C29(H29C,H29D), C33(H33A,H33B), C30(H30A,H30B), C32(H32A,H32B),
 C34(H34A,H34B), C62(H62A,H62B), C61(H61A,H61B), C28(H28A,H28B), C27(H27A,H27B),
  C63(H63A,H63B), C64(H64A,H64B), C31(H31A,H31B), C31A(H31C,H31D), C34A(H34C,
 H34D), C32A(H32C,H32D), C33A(H33C,H33D), C28A(H28C,H28D), C27A(H27C,H27D)
        6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C16(H16), C50(H50), C12(H12), C37(H37), C3(H3), C39(H39), C14(H14),
 C46(H46), C7(H7), C48(H48), C5(H5)
        6.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C24(H24B,H24A,H24C), C26(H26A,H26B,H26C), C20(H20C,H20B,
 H20A), C54(H54A,H54B,H54C), C25(H25A,H25C,H25B), C43(H43A,H43B,H43C), C59(H59A,
 H59B,H59C), C58(H58A,H58C,H58B), C56(H56C,H56B,H56A), C22(H22C,H22B,H22A),
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C55(H55A,H55B,H55C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C9(H9A,
 H9B,H9C), C8(H8A,H8B,H8C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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_
_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
Zn2 Zn 0.89973(2) 0.43818(2) 0.26347(2) 0.03263(6) Uani 1 1 d . . . . .
Zn1 Zn 0.40355(2) 0.30615(2) 0.28281(2) 0.03374(6) Uani 1 1 d . . . . .
K2 K 0.61350(3) 0.28107(2) 0.29111(2) 0.03895(9) Uani 1 1 d . . . . .
K3 K 1.10778(3) 0.46227(2) 0.25973(2) 0.03942(9) Uani 1 1 d . . . . .
K1 K 0.50641(4) 0.41813(2) 0.26350(2) 0.04585(11) Uani 1 1 d . . . . .
K4 K 1.00678(4) 0.32519(2) 0.26879(3) 0.04807(11) Uani 1 1 d . . . . .
O1 O 0.47378(9) 0.32536(5) 0.20549(7) 0.0366(3) Uani 1 1 d . . . . .
O2 O 0.50728(9) 0.33928(5) 0.35362(7) 0.0368(3) Uani 1 1 d . . . . .
O6 O 0.96582(9) 0.41017(5) 0.18828(7) 0.0381(3) Uani 1 1 d . . . . .
O5 O 1.00885(9) 0.41280(5) 0.33760(7) 0.0368(3) Uani 1 1 d . . . . .
O4 O 0.60053(13) 0.50030(7) 0.34801(11) 0.0660(5) Uani 1 1 d . U . . .
O8 O 1.05502(15) 0.24596(7) 0.18340(12) 0.0728(5) Uani 1 1 d . . . . .
O3 O 0.54670(16) 0.49081(8) 0.15454(13) 0.0806(6) Uani 1 1 d . U . . .
C44 C 0.77628(14) 0.40208(7) 0.26735(12) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.27633(14) 0.34122(8) 0.27066(13) 0.0438(5) Uani 1 1 d . . . . .
C41 C 1.02186(14) 0.56076(7) 0.32916(11) 0.0395(4) Uani 1 1 d . . . . .
H41 H 1.003863 0.553752 0.373961 0.047 Uiso 1 1 calc R U . . .
C45 C 0.78887(12) 0.34800(7) 0.27444(11) 0.0375(4) Uani 1 1 d . . . . .
C23 C 0.52382(14) 0.34257(7) 0.43061(10) 0.0384(4) Uani 1 1 d . . . . .
C40 C 1.10384(14) 0.58513(7) 0.33192(11) 0.0399(4) Uani 1 1 d . . . . .
C57 C 0.94362(14) 0.41215(8) 0.11123(10) 0.0392(4) Uani 1 1 d . . . . .
C2 C 0.28561(13) 0.39493(8) 0.26181(12) 0.0417(4) Uani 1 1 d . . . . .
C53 C 1.02624(15) 0.41722(8) 0.41436(10) 0.0420(4) Uani 1 1 d . . . . .
C16 C 0.49927(14) 0.18188(7) 0.24548(11) 0.0405(4) Uani 1 1 d . . . . .
H16 H 0.460886 0.186865 0.198575 0.049 Uiso 1 1 calc R U . . .
C19 C 0.45643(14) 0.31579(7) 0.12953(10) 0.0382(4) Uani 1 1 d . . . . .
C50 C 0.78517(14) 0.31706(8) 0.21282(12) 0.0428(4) Uani 1 1 d . . . . .
H50 H 0.769521 0.33163 0.165313 0.051 Uiso 1 1 calc R U . . .
O7 O 1.09703(16) 0.24648(10) 0.37065(16) 0.0973(7) Uani 1 1 d . U . . .
C11 C 0.47018(14) 0.19925(7) 0.30787(12) 0.0384(4) Uani 1 1 d . . . . .
C15 C 0.58124(16) 0.15788(8) 0.24947(12) 0.0454(5) Uani 1 1 d . . . . .
C36 C 0.96409(14) 0.54596(7) 0.26265(11) 0.0383(4) Uani 1 1 d . . . . .
C12 C 0.52745(15) 0.18850(7) 0.37619(12) 0.0425(4) Uani 1 1 d . . . . .
H12 H 0.509573 0.1989 0.419761 0.051 Uiso 1 1 calc R U . . .
C38 C 1.07515(15) 0.58274(7) 0.19927(11) 0.0417(4) Uani 1 1 d . . . . .
C37 C 0.99297(14) 0.55886(7) 0.19823(11) 0.0400(4) Uani 1 1 d . . . . .
H37 H 0.954877 0.550979 0.152154 0.048 Uiso 1 1 calc R U . . .
C3 C 0.27796(15) 0.41802(9) 0.19262(12) 0.0482(5) Uani 1 1 d . . . . .
H3 H 0.261707 0.39796 0.149735 0.058 Uiso 1 1 calc R U . . .
C13 C 0.60933(15) 0.16318(8) 0.38211(12) 0.0450(5) Uani 1 1 d . . . . .
C60 C 0.85270(16) 0.43809(9) 0.08288(12) 0.0518(5) Uani 1 1 d . . . . .
H60A H 0.804464 0.419261 0.098699 0.078 Uiso 1 1 calc R U . . .
H60B H 0.840265 0.439454 0.029135 0.078 Uiso 1 1 calc R U . . .
H60C H 0.855033 0.472214 0.102629 0.078 Uiso 1 1 calc R U . . .
C24 C 0.53760(18) 0.39757(8) 0.45349(12) 0.0509(5) Uani 1 1 d . . . . .
H24B H 0.589632 0.411135 0.436116 0.076 Uiso 1 1 calc R U . . .
H24A H 0.548955 0.400057 0.507123 0.076 Uiso 1 1 calc R U . . .
H24C H 0.483054 0.416727 0.43189 0.076 Uiso 1 1 calc R U . . .
C26 C 0.44492(15) 0.32063(9) 0.46082(12) 0.0468(5) Uani 1 1 d . . . . .
H26A H 0.389064 0.338928 0.440027 0.07 Uiso 1 1 calc R U . . .
H26B H 0.458257 0.323792 0.514415 0.07 Uiso 1 1 calc R U . . .
H26C H 0.437137 0.285172 0.447267 0.07 Uiso 1 1 calc R U . . .
C39 C 1.13104(15) 0.59525(8) 0.26654(11) 0.0421(4) Uani 1 1 d . . . . .
H39 H 1.188004 0.610761 0.267762 0.05 Uiso 1 1 calc R U . . .
C10 C 0.38800(15) 0.22930(8) 0.30146(14) 0.0431(4) Uani 1 1 d . . . . .
C20 C 0.53444(16) 0.28471(8) 0.11120(12) 0.0462(5) Uani 1 1 d . . . . .
H20C H 0.591492 0.303198 0.126108 0.069 Uiso 1 1 calc R U . . .
H20B H 0.522636 0.278364 0.058237 0.069 Uiso 1 1 calc R U . . .
H20A H 0.538928 0.252728 0.137574 0.069 Uiso 1 1 calc R U . . .
C14 C 0.63685(16) 0.14870(8) 0.31854(12) 0.0472(5) Uani 1 1 d . . . . .
H14 H 0.693655 0.132506 0.321984 0.057 Uiso 1 1 calc R U . . .
C49 C 0.80347(15) 0.26600(8) 0.21862(14) 0.0512(5) Uani 1 1 d . . . . .
C54 C 0.94854(16) 0.44371(9) 0.43957(12) 0.0498(5) Uani 1 1 d . . . . .
H54A H 0.94003 0.477158 0.417495 0.075 Uiso 1 1 calc R U . . .
H54B H 0.962998 0.446763 0.493187 0.075 Uiso 1 1 calc R U . . .
H54C H 0.892698 0.424205 0.424223 0.075 Uiso 1 1 calc R U . . .
C25 C 0.61102(16) 0.31361(9) 0.46417(12) 0.0504(5) Uani 1 1 d . . . . .
H25A H 0.603412 0.278237 0.450072 0.076 Uiso 1 1 calc R U . . .
H25C H 0.623084 0.31643 0.517786 0.076 Uiso 1 1 calc R U . . .
H25B H 0.662064 0.327714 0.446006 0.076 Uiso 1 1 calc R U . . .
C46 C 0.80874(14) 0.32396(8) 0.34325(12) 0.0434(4) Uani 1 1 d . . . . .
H46 H 0.810632 0.343486 0.386159 0.052 Uiso 1 1 calc R U . . .
C43 C 1.16167(17) 0.60111(9) 0.40525(12) 0.0511(5) Uani 1 1 d . . . . .
H43A H 1.1293 0.626623 0.427502 0.077 Uiso 1 1 calc R U . . .
H43B H 1.219088 0.615019 0.397661 0.077 Uiso 1 1 calc R U . . .
H43C H 1.173967 0.572006 0.437907 0.077 Uiso 1 1 calc R U . . .
C7 C 0.30719(14) 0.42694(8) 0.32282(12) 0.0449(5) Uani 1 1 d . . . . .
H7 H 0.312284 0.412966 0.370396 0.054 Uiso 1 1 calc R U . . .
C35 C 0.88162(15) 0.51653(8) 0.26100(13) 0.0422(4) Uani 1 1 d . . . . .
C6 C 0.32135(16) 0.47770(9) 0.31696(14) 0.0539(6) Uani 1 1 d . . . . .
C4 C 0.29317(17) 0.46870(10) 0.18462(14) 0.0564(6) Uani 1 1 d . . . . .
C59 C 0.93951(19) 0.35893(9) 0.08029(12) 0.0537(6) Uani 1 1 d . . . . .
H59A H 0.998304 0.342483 0.097189 0.081 Uiso 1 1 calc R U . . .
H59B H 0.925199 0.360309 0.026524 0.081 Uiso 1 1 calc R U . . .
H59C H 0.892383 0.339897 0.097323 0.081 Uiso 1 1 calc R U . . .
C47 C 0.82573(15) 0.27276(9) 0.35099(14) 0.0527(6) Uani 1 1 d . . . . .
C48 C 0.82360(16) 0.24417(8) 0.28819(16) 0.0567(6) Uani 1 1 d . . . . .
H48 H 0.836018 0.209281 0.292777 0.068 Uiso 1 1 calc R U . . .
C58 C 1.01878(17) 0.44121(10) 0.08369(12) 0.0551(6) Uani 1 1 d . . . . .
H58A H 1.02255 0.47544 0.103142 0.083 Uiso 1 1 calc R U . . .
H58C H 1.004245 0.442306 0.029917 0.083 Uiso 1 1 calc R U . . .
H58B H 1.077107 0.424275 0.100602 0.083 Uiso 1 1 calc R U . . .
C56 C 1.0386(2) 0.36467(10) 0.44880(13) 0.0629(7) Uani 1 1 d . . . . .
H56C H 0.982694 0.345333 0.432873 0.094 Uiso 1 1 calc R U . . .
H56B H 1.052385 0.36761 0.502425 0.094 Uiso 1 1 calc R U . . .
H56A H 1.088721 0.347549 0.433042 0.094 Uiso 1 1 calc R U . . .
C22 C 0.4520(2) 0.36544(9) 0.08753(13) 0.0583(6) Uani 1 1 d . . . . .
H22C H 0.510646 0.382566 0.100982 0.088 Uiso 1 1 calc R U . . .
H22B H 0.404633 0.386728 0.100149 0.088 Uiso 1 1 calc R U . . .
H22A H 0.437915 0.358769 0.034628 0.088 Uiso 1 1 calc R U . . .
C21 C 0.36737(16) 0.28715(10) 0.10427(13) 0.0535(5) Uani 1 1 d . . . . .
H21A H 0.359001 0.279212 0.051922 0.08 Uiso 1 1 calc R U . . .
H21B H 0.316728 0.307871 0.11225 0.08 Uiso 1 1 calc R U . . .
H21C H 0.369377 0.256016 0.13245 0.08 Uiso 1 1 calc R U . . .
C42 C 1.10373(18) 0.59436(10) 0.12828(12) 0.0560(6) Uani 1 1 d . . . . .
H42A H 1.1422 0.56722 0.116761 0.084 Uiso 1 1 calc R U . . .
H42B H 1.137757 0.625895 0.133357 0.084 Uiso 1 1 calc R U . . .
H42C H 1.049813 0.597497 0.088607 0.084 Uiso 1 1 calc R U . . .
C55 C 1.11422(16) 0.44694(10) 0.44084(12) 0.0544(6) Uani 1 1 d . . . . .
H55A H 1.164133 0.4302 0.424295 0.082 Uiso 1 1 calc R U . . .
H55B H 1.127942 0.448658 0.494578 0.082 Uiso 1 1 calc R U . . .
H55C H 1.106759 0.480921 0.420534 0.082 Uiso 1 1 calc R U . . .
C5 C 0.31508(17) 0.49856(9) 0.24681(16) 0.0587(6) Uani 1 1 d . . . . .
H5 H 0.325919 0.533333 0.241952 0.07 Uiso 1 1 calc R U . . .
C17 C 0.66644(19) 0.15068(10) 0.45710(14) 0.0612(6) Uani 1 1 d . . . . .
H17A H 0.673975 0.180758 0.487959 0.092 Uiso 1 1 calc R U . . .
H17B H 0.72607 0.138642 0.451785 0.092 Uiso 1 1 calc R U . . .
H17C H 0.636223 0.124547 0.480068 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6111(2) 0.14280(10) 0.17975(14) 0.0648(7) Uani 1 1 d . . . . .
H18A H 0.557563 0.136315 0.1408 0.097 Uiso 1 1 calc R U . . .
H18B H 0.648219 0.112406 0.188884 0.097 Uiso 1 1 calc R U . . .
H18C H 0.646785 0.16995 0.164522 0.097 Uiso 1 1 calc R U . . .
C52 C 0.8011(2) 0.23554(10) 0.15002(18) 0.0718(8) Uani 1 1 d . . . . .
H52A H 0.741777 0.239335 0.116798 0.108 Uiso 1 1 calc R U . . .
H52B H 0.811469 0.200143 0.163172 0.108 Uiso 1 1 calc R U . . .
H52C H 0.848642 0.247349 0.125538 0.108 Uiso 1 1 calc R U . . .
C51 C 0.8414(2) 0.24965(11) 0.42711(17) 0.0768(8) Uani 1 1 d . . . . .
H51A H 0.785966 0.25262 0.446329 0.115 Uiso 1 1 calc R U . . .
H51B H 0.891069 0.267225 0.459826 0.115 Uiso 1 1 calc R U . . .
H51C H 0.857114 0.214184 0.424287 0.115 Uiso 1 1 calc R U . . .
C9 C 0.3395(2) 0.50949(11) 0.38528(18) 0.0816(9) Uani 1 1 d . . . . .
H9A H 0.311269 0.542437 0.374135 0.122 Uiso 1 1 calc R U . . .
H9B H 0.405083 0.513578 0.402757 0.122 Uiso 1 1 calc R U . . .
H9C H 0.313969 0.493127 0.423405 0.122 Uiso 1 1 calc R U . . .
C8 C 0.2866(2) 0.49097(13) 0.10910(17) 0.0854(10) Uani 1 1 d . . . . .
H8A H 0.281845 0.527513 0.111875 0.128 Uiso 1 1 calc R U . . .
H8B H 0.232699 0.47771 0.075588 0.128 Uiso 1 1 calc R U . . .
H8C H 0.340854 0.482128 0.090882 0.128 Uiso 1 1 calc R U . . .
C66 C 1.1640(2) 0.20462(12) 0.13128(19) 0.0762(8) Uani 1 1 d . . . . .
H66A H 1.165162 0.189638 0.082911 0.091 Uiso 1 1 calc R U . . .
H66B H 1.226098 0.215337 0.155006 0.091 Uiso 1 1 calc R U . . .
C67 C 1.1275(2) 0.16850(12) 0.1785(2) 0.0884(10) Uani 1 1 d . . . . .
H67A H 1.173095 0.161213 0.223865 0.106 Uiso 1 1 calc R U . . .
H67B H 1.109735 0.1367 0.15196 0.106 Uiso 1 1 calc R U . . .
C65 C 1.0985(3) 0.24838(13) 0.1231(2) 0.0919(10) Uani 1 1 d . . . . .
H65A H 1.131588 0.28046 0.123693 0.11 Uiso 1 1 calc R U . . .
H65B H 1.0533 0.245878 0.076251 0.11 Uiso 1 1 calc R U . . .
C68 C 1.0457(3) 0.19447(12) 0.1962(3) 0.0945(12) Uani 1 1 d . . . . .
H68A H 0.989319 0.181433 0.164499 0.113 Uiso 1 1 calc R U . . .
H68B H 1.042926 0.188601 0.248092 0.113 Uiso 1 1 calc R U . . .
C29 C 0.6359(3) 0.53582(14) 0.0854(2) 0.0940(10) Uani 1 1 d . U . . .
H29A H 0.702235 0.536669 0.08869 0.113 Uiso 0.739(15) 1 calc R U P A 1
H29B H 0.604918 0.54432 0.034534 0.113 Uiso 0.739(15) 1 calc R U P A 1
H29C H 0.637963 0.538046 0.032746 0.113 Uiso 0.261(15) 1 calc R U P A 2
H29D H 0.694822 0.546332 0.116049 0.113 Uiso 0.261(15) 1 calc R U P A 2
C33 C 0.6955(3) 0.57037(13) 0.3599(3) 0.0698(11) Uani 0.804(4) 1 d D . P B 1
H33A H 0.670741 0.591529 0.316653 0.084 Uiso 0.804(4) 1 calc R U P B 1
H33B H 0.759312 0.579863 0.380073 0.084 Uiso 0.804(4) 1 calc R U P B 1
C30 C 0.6072(3) 0.48536(13) 0.1060(2) 0.0958(11) Uani 1 1 d . U . . .
H30A H 0.576735 0.467032 0.061371 0.115 Uiso 1 1 calc R U . . .
H30B H 0.66104 0.465826 0.130243 0.115 Uiso 1 1 calc R U . . .
C32 C 0.6393(3) 0.57406(14) 0.4167(2) 0.0719(11) Uani 0.804(4) 1 d D . P B 1
H32A H 0.676358 0.56801 0.466487 0.086 Uiso 0.804(4) 1 calc R U P B 1
H32B H 0.610066 0.60735 0.415535 0.086 Uiso 0.804(4) 1 calc R U P B 1
C34 C 0.6869(3) 0.51610(12) 0.3414(3) 0.0753(12) Uani 0.804(4) 1 d D . P B 1
H34A H 0.694786 0.510615 0.290557 0.09 Uiso 0.804(4) 1 calc R U P B 1
H34B H 0.734066 0.496772 0.3752 0.09 Uiso 0.804(4) 1 calc R U P B 1
C62 C 1.2040(3) 0.18174(15) 0.4032(3) 0.1036(12) Uani 1 1 d . U . . .
H62A H 1.195823 0.158255 0.361178 0.124 Uiso 1 1 calc R U . . .
H62B H 1.26534 0.177076 0.434312 0.124 Uiso 1 1 calc R U . . .
C61 C 1.1895(2) 0.23433(15) 0.3779(3) 0.1139(14) Uani 1 1 d . U . . .
H61A H 1.227297 0.25708 0.413777 0.137 Uiso 1 1 calc R U . . .
H61B H 1.207223 0.238398 0.330039 0.137 Uiso 1 1 calc R U . . .
C28 C 0.6104(7) 0.57108(18) 0.1373(5) 0.092(2) Uani 0.739(15) 1 d . U P A 1
H28A H 0.590604 0.603485 0.113344 0.11 Uiso 0.739(15) 1 calc R U P A 1
H28B H 0.661402 0.577047 0.179522 0.11 Uiso 0.739(15) 1 calc R U P A 1
C27 C 0.5301(4) 0.54392(17) 0.1621(5) 0.0829(18) Uani 0.774(14) 1 d . U P A 1
H27A H 0.529267 0.552315 0.213666 0.1 Uiso 0.774(14) 1 calc R U P A 1
H27B H 0.471394 0.553796 0.130516 0.1 Uiso 0.774(14) 1 calc R U P A 1
C63 C 1.1342(3) 0.1748(2) 0.4452(3) 0.1424(19) Uani 1 1 d . U . . .
H63A H 1.158167 0.181785 0.497913 0.171 Uiso 1 1 calc R U . . .
H63B H 1.110148 0.140166 0.439838 0.171 Uiso 1 1 calc R U . . .
C64 C 1.0639(3) 0.2112(2) 0.4132(3) 0.148(2) Uani 1 1 d . U . . .
H64A H 1.011941 0.193285 0.382457 0.177 Uiso 1 1 calc R U . . .
H64B H 1.04188 0.228415 0.453136 0.177 Uiso 1 1 calc R U . . .
C31 C 0.5707(4) 0.5339(2) 0.3949(4) 0.1179(19) Uani 0.804(4) 1 d D U P B 1
H31A H 0.56099 0.515988 0.43914 0.141 Uiso 0.804(4) 1 calc R U P B 1
H31B H 0.512209 0.548794 0.369849 0.141 Uiso 0.804(4) 1 calc R U P B 1
H35A H 0.8576(17) 0.5221(9) 0.3034(14) 0.054(7) Uiso 1 1 d . . . . .
H10A H 0.3446(17) 0.2184(9) 0.2617(15) 0.052(7) Uiso 1 1 d . . . . .
H35B H 0.8356(16) 0.5222(9) 0.2147(14) 0.049(6) Uiso 1 1 d . . . . .
H10B H 0.3622(17) 0.2279(10) 0.3452(15) 0.059(7) Uiso 1 1 d . . . . .
H1A H 0.2578(16) 0.3346(9) 0.3156(14) 0.051(7) Uiso 1 1 d . . . . .
H1B H 0.2355(17) 0.3262(10) 0.2289(15) 0.056(7) Uiso 1 1 d . . . . .
C31A C 0.6084(16) 0.5385(7) 0.3024(10) 0.104(5) Uani 0.196(4) 1 d D U P B 2
H31C H 0.547412 0.547668 0.273934 0.125 Uiso 0.196(4) 1 calc R U P B 2
H31D H 0.645235 0.527475 0.26727 0.125 Uiso 0.196(4) 1 calc R U P B 2
C34A C 0.6417(13) 0.5128(6) 0.4188(10) 0.090(4) Uani 0.196(4) 1 d D U P B 2
H34C H 0.681121 0.485123 0.442298 0.108 Uiso 0.196(4) 1 calc R U P B 2
H34D H 0.595714 0.519788 0.44824 0.108 Uiso 0.196(4) 1 calc R U P B 2
C32A C 0.6513(18) 0.5833(6) 0.3429(10) 0.108(6) Uani 0.196(4) 1 d D U P B 2
H32C H 0.605834 0.608318 0.350612 0.13 Uiso 0.196(4) 1 calc R U P B 2
H32D H 0.69575 0.599319 0.317942 0.13 Uiso 0.196(4) 1 calc R U P B 2
C33A C 0.6963(15) 0.5583(7) 0.4128(12) 0.106(5) Uani 0.196(4) 1 d D U P B 2
H33C H 0.759537 0.549127 0.411488 0.127 Uiso 0.196(4) 1 calc R U P B 2
H33D H 0.697215 0.58088 0.455128 0.127 Uiso 0.196(4) 1 calc R U P B 2
C28A C 0.5565(18) 0.5647(6) 0.1035(12) 0.092(4) Uani 0.261(15) 1 d . U P A 2
H28C H 0.577095 0.586412 0.146871 0.11 Uiso 0.261(15) 1 calc R U P A 2
H28D H 0.527322 0.585856 0.061487 0.11 Uiso 0.261(15) 1 calc R U P A 2
C27A C 0.5003(13) 0.5310(9) 0.1171(17) 0.092(4) Uani 0.226(14) 1 d . U P A 2
H27C H 0.461883 0.519153 0.070397 0.11 Uiso 0.226(14) 1 calc R U P A 2
H27D H 0.46012 0.545994 0.146993 0.11 Uiso 0.226(14) 1 calc R U P A 2
H44A H 0.7567(18) 0.4167(10) 0.3071(15) 0.061(8) Uiso 1 1 d . . . . .
H44B H 0.7326(17) 0.4117(10) 0.2198(14) 0.057(7) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Zn2 K3 3.2198(5) . ?
Zn2 K4 3.4125(5) . ?
Zn2 O6 2.0277(13) . ?
Zn2 O5 2.0281(13) . ?
Zn2 C44 2.112(2) . ?
Zn2 C35 2.108(2) . ?
Zn1 K2 3.2094(5) . ?
Zn1 K1 3.4216(5) . ?
Zn1 O1 2.0279(13) . ?
Zn1 O2 2.0240(13) . ?
Zn1 C1 2.104(2) . ?
Zn1 C10 2.102(2) . ?
K2 O1 2.6381(14) . ?
K2 O2 2.6708(14) . ?
K2 C45 3.2619(19) . ?
K2 C16 3.175(2) . ?
K2 C11 3.1353(19) . ?
K2 C12 3.343(2) . ?
K2 C20 3.313(2) . ?
K2 C25 3.348(2) . ?
K2 C46 3.117(2) . ?
K2 C47 3.168(2) . ?
K2 C48 3.331(2) . ?
K3 O6 2.6616(14) . ?
K3 O5 2.6455(14) . ?
K3 C41 3.3134(19) . ?
K3 C2 3.2230(19) 1_655 ?
K3 C36 3.1214(19) . ?
K3 C37 3.181(2) . ?
K3 C3 3.304(2) 1_655 ?
K3 C7 3.134(2) 1_655 ?
K3 C6 3.199(2) 1_655 ?
K3 C58 3.319(2) . ?
K3 C5 3.332(3) 1_655 ?
K1 O1 2.7047(14) . ?
K1 O2 2.6907(14) . ?
K1 O4 2.8909(18) . ?
K1 O3 2.963(2) . ?
K1 C2 3.382(2) . ?
K1 C3 3.420(2) . ?
K1 C24 3.515(2) . ?
K1 C7 3.424(2) . ?
K1 C6 3.536(3) . ?
K1 C4 3.511(2) . ?
K1 C22 3.502(3) . ?
K4 O6 2.7173(14) . ?
K4 O5 2.6640(14) . ?
K4 O8 2.8331(19) . ?
K4 C45 3.3677(19) . ?
K4 C50 3.292(2) . ?
K4 O7 2.962(3) . ?
K4 C49 3.400(2) . ?
K4 C56 3.452(3) . ?
O1 C19 1.407(2) . ?
O2 C23 1.406(2) . ?
O6 C57 1.405(2) . ?
O5 C53 1.404(2) . ?
O4 C34 1.400(4) . ?
O4 C31 1.392(5) . ?
O4 C31A 1.349(18) . ?
O4 C34A 1.374(16) . ?
O8 C65 1.418(4) . ?
O8 C68 1.407(4) . ?
O3 C30 1.423(4) . ?
O3 C27 1.451(5) . ?
O3 C27A 1.386(17) . ?
C44 C45 1.458(3) . ?
C44 H44A 0.94(3) . ?
C44 H44B 1.02(3) . ?
C1 C2 1.453(3) . ?
C1 H1A 0.96(3) . ?
C1 H1B 0.97(3) . ?
C41 H41 0.95 . ?
C41 C40 1.389(3) . ?
C41 C36 1.412(3) . ?
C45 C50 1.406(3) . ?
C45 C46 1.408(3) . ?
C23 C24 1.530(3) . ?
C23 C26 1.537(3) . ?
C23 C25 1.540(3) . ?
C40 C39 1.393(3) . ?
C40 C43 1.518(3) . ?
C57 C60 1.527(3) . ?
C57 C59 1.529(3) . ?
C57 C58 1.549(3) . ?
C2 C3 1.412(3) . ?
C2 C7 1.404(3) . ?
C53 C54 1.526(3) . ?
C53 C56 1.537(3) . ?
C53 C55 1.535(3) . ?
C16 H16 0.95 . ?
C16 C11 1.406(3) . ?
C16 C15 1.381(3) . ?
C19 C20 1.537(3) . ?
C19 C22 1.533(3) . ?
C19 C21 1.531(3) . ?
C50 H50 0.95 . ?
C50 C49 1.390(3) . ?
O7 C61 1.410(4) . ?
O7 C64 1.392(5) . ?
C11 C12 1.408(3) . ?
C11 C10 1.460(3) . ?
C15 C14 1.401(3) . ?
C15 C18 1.517(3) . ?
C36 C37 1.404(3) . ?
C36 C35 1.466(3) . ?
C12 H12 0.95 . ?
C12 C13 1.392(3) . ?
C38 C37 1.391(3) . ?
C38 C39 1.395(3) . ?
C38 C42 1.508(3) . ?
C37 H37 0.95 . ?
C3 H3 0.95 . ?
C3 C4 1.385(4) . ?
C13 C14 1.391(3) . ?
C13 C17 1.515(3) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C24 H24C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C39 H39 0.95 . ?
C10 H10A 0.93(3) . ?
C10 H10B 0.98(3) . ?
C20 H20C 0.98 . ?
C20 H20B 0.98 . ?
C20 H20A 0.98 . ?
C14 H14 0.95 . ?
C49 C48 1.395(4) . ?
C49 C52 1.510(4) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C46 H46 0.95 . ?
C46 C47 1.392(3) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C7 H7 0.95 . ?
C7 C6 1.380(3) . ?
C35 H35A 0.95(3) . ?
C35 H35B 1.00(2) . ?
C6 C5 1.406(4) . ?
C6 C9 1.506(4) . ?
C4 C5 1.388(4) . ?
C4 C8 1.512(3) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C47 C48 1.392(4) . ?
C47 C51 1.519(4) . ?
C48 H48 0.95 . ?
C58 H58A 0.98 . ?
C58 H58C 0.98 . ?
C58 H58B 0.98 . ?
C56 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C5 H5 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C66 C67 1.487(5) . ?
C66 C65 1.516(5) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C67 C68 1.512(4) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 H29C 0.99 . ?
C29 H29D 0.99 . ?
C29 C30 1.490(5) . ?
C29 C28 1.459(7) . ?
C29 C28A 1.522(18) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C33 C32 1.494(5) . ?
C33 C34 1.488(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 C31 1.486(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C62 C61 1.482(5) . ?
C62 C63 1.452(6) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C28 C27 1.562(8) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C63 C64 1.468(6) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C31A C32A 1.487(4) . ?
C34A H34C 0.99 . ?
C34A H34D 0.99 . ?
C34A C33A 1.487(4) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C32A C33A 1.493(5) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C28A H28C 0.99 . ?
C28A H28D 0.99 . ?
C28A C27A 1.30(3) . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?

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
K3 Zn2 K4 73.698(13) . . ?
O6 Zn2 K3 55.51(4) . . ?
O6 Zn2 K4 52.77(4) . . ?
O6 Zn2 O5 84.29(5) . . ?
O6 Zn2 C44 114.98(7) . . ?
O6 Zn2 C35 115.54(7) . . ?
O5 Zn2 K3 55.05(4) . . ?
O5 Zn2 K4 51.26(4) . . ?
O5 Zn2 C44 114.75(7) . . ?
O5 Zn2 C35 115.40(7) . . ?
C44 Zn2 K3 164.35(6) . . ?
C44 Zn2 K4 90.66(6) . . ?
C35 Zn2 K3 85.64(6) . . ?
C35 Zn2 K4 159.32(6) . . ?
C35 Zn2 C44 110.00(8) . . ?
K2 Zn1 K1 73.859(12) . . ?
O1 Zn1 K2 55.07(4) . . ?
O1 Zn1 K1 52.21(4) . . ?
O1 Zn1 C1 114.43(7) . . ?
O1 Zn1 C10 117.25(7) . . ?
O2 Zn1 K2 56.01(4) . . ?
O2 Zn1 K1 51.81(4) . . ?
O2 Zn1 O1 84.52(5) . . ?
O2 Zn1 C1 115.94(8) . . ?
O2 Zn1 C10 114.62(7) . . ?
C1 Zn1 K2 165.14(6) . . ?
C1 Zn1 K1 91.38(6) . . ?
C10 Zn1 K2 86.12(6) . . ?
C10 Zn1 K1 159.86(6) . . ?
C10 Zn1 C1 108.69(9) . . ?
Zn1 K2 C45 133.93(4) . . ?
Zn1 K2 C12 72.43(4) . . ?
Zn1 K2 C20 78.79(4) . . ?
Zn1 K2 C25 77.26(4) . . ?
Zn1 K2 C48 173.71(4) . . ?
O1 K2 Zn1 39.07(3) . . ?
O1 K2 O2 61.76(4) . . ?
O1 K2 C45 104.91(5) . . ?
O1 K2 C16 83.85(5) . . ?
O1 K2 C11 83.85(5) . . ?
O1 K2 C12 106.09(5) . . ?
O1 K2 C20 45.96(5) . . ?
O1 K2 C25 107.20(5) . . ?
O1 K2 C46 127.23(5) . . ?
O1 K2 C47 149.64(5) . . ?
O1 K2 C48 139.78(6) . . ?
O2 K2 Zn1 38.93(3) . . ?
O2 K2 C45 107.29(5) . . ?
O2 K2 C16 105.07(5) . . ?
O2 K2 C11 82.60(5) . . ?
O2 K2 C12 83.88(5) . . ?
O2 K2 C20 107.70(5) . . ?
O2 K2 C25 45.44(5) . . ?
O2 K2 C46 105.39(5) . . ?
O2 K2 C47 122.85(6) . . ?
O2 K2 C48 147.19(5) . . ?
C45 K2 C12 148.70(5) . . ?
C45 K2 C20 90.72(6) . . ?
C45 K2 C25 97.18(6) . . ?
C45 K2 C48 50.67(5) . . ?
C16 K2 Zn1 71.75(4) . . ?
C16 K2 C45 146.76(5) . . ?
C16 K2 C12 42.91(5) . . ?
C16 K2 C20 72.24(6) . . ?
C16 K2 C25 110.97(6) . . ?
C16 K2 C48 102.33(6) . . ?
C11 K2 Zn1 57.00(4) . . ?
C11 K2 C45 169.00(5) . . ?
C11 K2 C16 25.74(5) . . ?
C11 K2 C12 24.84(5) . . ?
C11 K2 C20 90.78(6) . . ?
C11 K2 C25 86.31(6) . . ?
C11 K2 C47 125.68(6) . . ?
C11 K2 C48 118.34(5) . . ?
C12 K2 C25 69.50(6) . . ?
C20 K2 C12 114.15(6) . . ?
C20 K2 C25 153.14(5) . . ?
C20 K2 C48 97.56(6) . . ?
C46 K2 Zn1 142.78(4) . . ?
C46 K2 C45 25.38(5) . . ?
C46 K2 C16 144.39(6) . . ?
C46 K2 C11 148.30(6) . . ?
C46 K2 C12 124.05(6) . . ?
C46 K2 C20 114.71(6) . . ?
C46 K2 C25 78.91(6) . . ?
C46 K2 C47 25.58(6) . . ?
C46 K2 C48 43.44(6) . . ?
C47 K2 Zn1 160.98(5) . . ?
C47 K2 C45 44.92(5) . . ?
C47 K2 C16 119.13(6) . . ?
C47 K2 C12 104.27(6) . . ?
C47 K2 C20 118.59(6) . . ?
C47 K2 C25 84.03(6) . . ?
C47 K2 C48 24.57(7) . . ?
C48 K2 C12 104.84(6) . . ?
C48 K2 C25 107.32(6) . . ?
Zn2 K3 C41 71.68(4) . . ?
Zn2 K3 C2 134.55(4) . 1_655 ?
Zn2 K3 C3 140.95(5) . 1_655 ?
Zn2 K3 C58 78.22(4) . . ?
Zn2 K3 C5 173.88(4) . 1_655 ?
O6 K3 Zn2 38.90(3) . . ?
O6 K3 C41 105.65(5) . . ?
O6 K3 C2 107.12(5) . 1_655 ?
O6 K3 C36 83.93(5) . . ?
O6 K3 C37 85.65(5) . . ?
O6 K3 C3 103.39(5) . 1_655 ?
O6 K3 C7 129.58(5) . 1_655 ?
O6 K3 C6 151.75(5) . 1_655 ?
O6 K3 C58 45.82(5) . . ?
O6 K3 C5 141.62(6) . 1_655 ?
O5 K3 Zn2 38.93(3) . . ?
O5 K3 O6 61.70(4) . . ?
O5 K3 C41 82.43(5) . . ?
O5 K3 C2 106.29(5) . 1_655 ?
O5 K3 C36 82.67(5) . . ?
O5 K3 C37 105.93(5) . . ?
O5 K3 C3 127.15(5) . 1_655 ?
O5 K3 C7 104.63(5) . 1_655 ?
O5 K3 C6 121.81(6) . 1_655 ?
O5 K3 C58 107.52(5) . . ?
O5 K3 C5 146.36(5) . 1_655 ?
C41 K3 C58 114.25(6) . . ?
C41 K3 C5 104.41(6) . 1_655 ?
C2 K3 C41 146.26(6) 1_655 . ?
C2 K3 C3 24.95(5) 1_655 1_655 ?
C2 K3 C58 94.51(6) 1_655 . ?
C2 K3 C5 51.02(6) 1_655 1_655 ?
C36 K3 Zn2 57.20(4) . . ?
C36 K3 C41 25.12(5) . . ?
C36 K3 C2 168.08(6) . 1_655 ?
C36 K3 C37 25.73(5) . . ?
C36 K3 C3 149.42(6) . 1_655 ?
C36 K3 C7 145.47(6) . 1_655 ?
C36 K3 C6 123.80(6) . 1_655 ?
C36 K3 C58 90.09(6) . . ?
C36 K3 C5 117.36(6) . 1_655 ?
C37 K3 Zn2 73.18(4) . . ?
C37 K3 C41 43.07(5) . . ?
C37 K3 C2 147.63(6) . 1_655 ?
C37 K3 C3 124.11(5) . 1_655 ?
C37 K3 C6 116.67(6) . 1_655 ?
C37 K3 C58 72.89(6) . . ?
C37 K3 C5 100.73(6) . 1_655 ?
C3 K3 C41 146.24(6) 1_655 . ?
C3 K3 C58 75.47(6) 1_655 . ?
C3 K3 C5 42.22(6) 1_655 1_655 ?
C7 K3 Zn2 142.62(4) 1_655 . ?
C7 K3 C41 121.08(6) 1_655 . ?
C7 K3 C2 25.47(6) 1_655 1_655 ?
C7 K3 C37 141.73(6) 1_655 . ?
C7 K3 C3 43.38(6) 1_655 1_655 ?
C7 K3 C6 25.14(6) 1_655 1_655 ?
C7 K3 C58 118.34(6) 1_655 . ?
C7 K3 C5 43.39(6) 1_655 1_655 ?
C6 K3 Zn2 159.44(5) 1_655 . ?
C6 K3 C41 102.57(6) 1_655 . ?
C6 K3 C2 44.81(6) 1_655 1_655 ?
C6 K3 C3 50.46(6) 1_655 1_655 ?
C6 K3 C58 121.27(7) 1_655 . ?
C6 K3 C5 24.75(6) 1_655 1_655 ?
C58 K3 C5 99.60(7) . 1_655 ?
Zn1 K1 C24 74.00(4) . . ?
Zn1 K1 C7 64.98(4) . . ?
Zn1 K1 C6 87.71(4) . . ?
Zn1 K1 C4 89.08(4) . . ?
Zn1 K1 C22 74.13(4) . . ?
O1 K1 Zn1 36.33(3) . . ?
O1 K1 O4 159.87(5) . . ?
O1 K1 O3 111.81(5) . . ?
O1 K1 C2 74.54(5) . . ?
O1 K1 C3 76.22(5) . . ?
O1 K1 C24 103.53(5) . . ?
O1 K1 C7 95.41(5) . . ?
O1 K1 C6 115.90(5) . . ?
O1 K1 C4 96.41(6) . . ?
O1 K1 C22 43.24(5) . . ?
O2 K1 Zn1 36.24(3) . . ?
O2 K1 O1 60.67(4) . . ?
O2 K1 O4 108.45(5) . . ?
O2 K1 O3 164.85(5) . . ?
O2 K1 C2 74.74(5) . . ?
O2 K1 C3 96.40(5) . . ?
O2 K1 C24 42.87(5) . . ?
O2 K1 C7 74.95(5) . . ?
O2 K1 C6 94.31(5) . . ?
O2 K1 C4 116.40(5) . . ?
O2 K1 C22 103.88(5) . . ?
O4 K1 Zn1 141.87(4) . . ?
O4 K1 O3 74.23(6) . . ?
O4 K1 C2 120.86(5) . . ?
O4 K1 C3 123.33(6) . . ?
O4 K1 C24 67.93(5) . . ?
O4 K1 C7 97.78(5) . . ?
O4 K1 C6 80.29(6) . . ?
O4 K1 C4 103.71(6) . . ?
O4 K1 C22 143.62(6) . . ?
O3 K1 Zn1 143.85(5) . . ?
O3 K1 C2 117.29(6) . . ?
O3 K1 C3 94.15(6) . . ?
O3 K1 C24 142.15(6) . . ?
O3 K1 C7 119.88(6) . . ?
O3 K1 C6 100.84(6) . . ?
O3 K1 C4 76.38(6) . . ?
O3 K1 C22 70.26(6) . . ?
C2 K1 Zn1 51.18(4) . . ?
C2 K1 C3 23.95(5) . . ?
C2 K1 C24 84.36(6) . . ?
C2 K1 C7 23.80(5) . . ?
C2 K1 C6 41.37(5) . . ?
C2 K1 C4 41.68(5) . . ?
C2 K1 C22 83.29(6) . . ?
C3 K1 Zn1 66.26(4) . . ?
C3 K1 C24 107.31(6) . . ?
C3 K1 C7 40.78(5) . . ?
C3 K1 C6 46.97(6) . . ?
C3 K1 C4 23.01(6) . . ?
C3 K1 C22 67.74(6) . . ?
C24 K1 C6 74.40(6) . . ?
C7 K1 C24 67.94(6) . . ?
C7 K1 C6 22.79(5) . . ?
C7 K1 C4 47.12(5) . . ?
C7 K1 C22 106.42(6) . . ?
C4 K1 C24 113.37(6) . . ?
C4 K1 C6 40.25(6) . . ?
C22 K1 C24 146.67(5) . . ?
C22 K1 C6 113.73(6) . . ?
C22 K1 C4 75.55(6) . . ?
Zn2 K4 K3 50.931(10) . . ?
Zn2 K4 C56 74.09(4) . . ?
O6 K4 Zn2 36.45(3) . . ?
O6 K4 K3 41.73(3) . . ?
O6 K4 O8 111.60(5) . . ?
O6 K4 C45 75.95(4) . . ?
O6 K4 C50 77.49(5) . . ?
O6 K4 O7 164.93(6) . . ?
O6 K4 C49 98.61(5) . . ?
O6 K4 C56 104.51(5) . . ?
O5 K4 Zn2 36.43(3) . . ?
O5 K4 K3 41.26(3) . . ?
O5 K4 O6 60.75(4) . . ?
O5 K4 O8 161.35(6) . . ?
O5 K4 C45 74.81(4) . . ?
O5 K4 C50 96.76(5) . . ?
O5 K4 O7 110.92(6) . . ?
O5 K4 C49 117.24(5) . . ?
O5 K4 C56 43.87(5) . . ?
O8 K4 Zn2 145.06(5) . . ?
O8 K4 K3 121.05(5) . . ?
O8 K4 C45 121.44(6) . . ?
O8 K4 C50 97.91(6) . . ?
O8 K4 O7 72.11(7) . . ?
O8 K4 C49 79.82(6) . . ?
O8 K4 C56 140.77(6) . . ?
C45 K4 Zn2 51.82(3) . . ?
C45 K4 K3 102.73(3) . . ?
C45 K4 C49 42.50(5) . . ?
C45 K4 C56 81.36(6) . . ?
C50 K4 Zn2 66.82(4) . . ?
C50 K4 K3 114.80(4) . . ?
C50 K4 C45 24.34(5) . . ?
C50 K4 C49 23.90(5) . . ?
C50 K4 C56 104.51(6) . . ?
O7 K4 Zn2 142.72(5) . . ?
O7 K4 K3 123.43(5) . . ?
O7 K4 C45 115.29(6) . . ?
O7 K4 C50 117.01(6) . . ?
O7 K4 C49 96.43(7) . . ?
O7 K4 C56 69.10(7) . . ?
C49 K4 Zn2 90.49(4) . . ?
C49 K4 K3 138.29(4) . . ?
C49 K4 C56 109.90(7) . . ?
C56 K4 K3 77.60(4) . . ?
Zn1 O1 K2 85.86(5) . . ?
Zn1 O1 K1 91.46(5) . . ?
K2 O1 K1 96.55(4) . . ?
C19 O1 Zn1 130.96(12) . . ?
C19 O1 K2 118.78(11) . . ?
C19 O1 K1 123.19(11) . . ?
Zn1 O2 K2 85.07(5) . . ?
Zn1 O2 K1 91.95(5) . . ?
K2 O2 K1 96.11(4) . . ?
C23 O2 Zn1 129.63(12) . . ?
C23 O2 K2 119.25(11) . . ?
C23 O2 K1 124.37(11) . . ?
Zn2 O6 K3 85.60(4) . . ?
Zn2 O6 K4 90.78(5) . . ?
K3 O6 K4 95.46(4) . . ?
C57 O6 Zn2 130.34(12) . . ?
C57 O6 K3 118.94(11) . . ?
C57 O6 K4 124.95(11) . . ?
Zn2 O5 K3 86.02(5) . . ?
Zn2 O5 K4 92.31(5) . . ?
K3 O5 K4 97.13(4) . . ?
C53 O5 Zn2 127.98(12) . . ?
C53 O5 K3 120.81(12) . . ?
C53 O5 K4 123.03(12) . . ?
C34 O4 K1 122.62(17) . . ?
C31 O4 K1 130.0(2) . . ?
C31 O4 C34 107.1(3) . . ?
C31A O4 K1 109.2(7) . . ?
C31A O4 C34A 109.9(9) . . ?
C34A O4 K1 140.9(6) . . ?
C65 O8 K4 128.93(18) . . ?
C68 O8 K4 126.0(2) . . ?
C68 O8 C65 105.0(3) . . ?
C30 O3 K1 128.44(18) . . ?
C30 O3 C27 108.0(3) . . ?
C27 O3 K1 120.6(3) . . ?
C27A O3 K1 134.1(8) . . ?
C27A O3 C30 94.8(10) . . ?
Zn2 C44 H44A 105.4(16) . . ?
Zn2 C44 H44B 105.5(14) . . ?
C45 C44 Zn2 110.84(13) . . ?
C45 C44 H44A 113.3(16) . . ?
C45 C44 H44B 112.1(14) . . ?
H44A C44 H44B 109(2) . . ?
Zn1 C1 H1A 104.7(15) . . ?
Zn1 C1 H1B 108.2(15) . . ?
C2 C1 Zn1 110.08(14) . . ?
C2 C1 H1A 109.7(15) . . ?
C2 C1 H1B 112.2(15) . . ?
H1A C1 H1B 112(2) . . ?
K3 C41 H41 113.3 . . ?
C40 C41 K3 88.09(12) . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C36 122.86(18) . . ?
C36 C41 K3 69.81(10) . . ?
C36 C41 H41 118.6 . . ?
K2 C45 K4 136.16(6) . . ?
C44 C45 K2 117.25(12) . . ?
C44 C45 K4 106.59(12) . . ?
C50 C45 K2 82.17(11) . . ?
C50 C45 K4 74.81(11) . . ?
C50 C45 C44 121.71(19) . . ?
C50 C45 C46 116.11(18) . . ?
C46 C45 K2 71.57(11) . . ?
C46 C45 K4 85.74(12) . . ?
C46 C45 C44 122.14(19) . . ?
O2 C23 C24 109.18(16) . . ?
O2 C23 C26 111.51(16) . . ?
O2 C23 C25 109.53(16) . . ?
C24 C23 C26 109.48(18) . . ?
C24 C23 C25 108.33(18) . . ?
C26 C23 C25 108.75(17) . . ?
C41 C40 C39 118.96(19) . . ?
C41 C40 C43 120.15(18) . . ?
C39 C40 C43 120.89(19) . . ?
O6 C57 C60 111.86(17) . . ?
O6 C57 C59 109.42(16) . . ?
O6 C57 C58 108.98(16) . . ?
C60 C57 C59 109.21(18) . . ?
C60 C57 C58 108.99(19) . . ?
C59 C57 C58 108.30(18) . . ?
K3 C2 K1 135.56(7) 1_455 . ?
C1 C2 K3 116.83(13) . 1_455 ?
C1 C2 K1 107.34(12) . . ?
C3 C2 K3 80.75(11) . 1_455 ?
C3 C2 K1 79.51(12) . . ?
C3 C2 C1 122.9(2) . . ?
C7 C2 K3 73.73(11) . 1_455 ?
C7 C2 K1 79.78(12) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 115.7(2) . . ?
O5 C53 C54 111.30(17) . . ?
O5 C53 C56 109.19(17) . . ?
O5 C53 C55 109.44(17) . . ?
C54 C53 C56 109.10(19) . . ?
C54 C53 C55 109.29(18) . . ?
C55 C53 C56 108.48(19) . . ?
K2 C16 H16 108.7 . . ?
C11 C16 K2 75.56(11) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 K2 86.74(13) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C11 122.81(19) . . ?
O1 C19 K2 40.82(8) . . ?
O1 C19 C20 109.51(16) . . ?
O1 C19 C22 109.60(17) . . ?
O1 C19 C21 111.33(17) . . ?
C20 C19 K2 68.99(11) . . ?
C22 C19 K2 127.57(15) . . ?
C22 C19 C20 107.79(18) . . ?
C21 C19 K2 121.11(13) . . ?
C21 C19 C20 109.01(18) . . ?
C21 C19 C22 109.53(19) . . ?
K2 C50 H50 117.3 . . ?
K4 C50 K2 134.73(7) . . ?
K4 C50 H50 107.6 . . ?
C45 C50 K2 73.42(11) . . ?
C45 C50 K4 80.85(11) . . ?
C45 C50 H50 118.7 . . ?
C49 C50 K2 81.11(13) . . ?
C49 C50 K4 82.43(13) . . ?
C49 C50 C45 122.7(2) . . ?
C49 C50 H50 118.7 . . ?
C61 O7 K4 122.3(2) . . ?
C64 O7 K4 132.4(2) . . ?
C64 O7 C61 104.9(3) . . ?
C16 C11 K2 78.70(11) . . ?
C16 C11 C12 116.19(19) . . ?
C16 C11 C10 121.49(19) . . ?
C12 C11 K2 85.88(12) . . ?
C12 C11 C10 122.2(2) . . ?
C10 C11 K2 101.60(12) . . ?
C16 C15 K2 69.26(11) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 C18 120.2(2) . . ?
C14 C15 K2 86.00(13) . . ?
C14 C15 C18 120.8(2) . . ?
C18 C15 K2 113.52(15) . . ?
C41 C36 K3 85.06(12) . . ?
C41 C36 C35 122.08(19) . . ?
C37 C36 K3 79.50(11) . . ?
C37 C36 C41 115.87(18) . . ?
C37 C36 C35 121.97(19) . . ?
C35 C36 K3 101.89(12) . . ?
K2 C12 H12 113.5 . . ?
C11 C12 K2 69.28(11) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 K2 88.21(13) . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 H12 118.8 . . ?
C37 C38 K3 68.79(11) . . ?
C37 C38 C39 119.29(19) . . ?
C37 C38 C42 120.14(19) . . ?
C39 C38 K3 84.90(12) . . ?
C39 C38 C42 120.6(2) . . ?
C42 C38 K3 115.84(14) . . ?
K3 C37 H37 109 . . ?
C36 C37 K3 74.77(11) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 K3 87.16(13) . . ?
C38 C37 C36 122.55(19) . . ?
C38 C37 H37 118.7 . . ?
K3 C3 K1 130.85(8) 1_455 . ?
K3 C3 H3 115.9 1_455 . ?
K1 C3 H3 112.6 . . ?
C2 C3 K3 74.31(11) . 1_455 ?
C2 C3 K1 76.54(12) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 K3 81.46(13) . 1_455 ?
C4 C3 K1 82.21(14) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C12 C13 C17 120.1(2) . . ?
C14 C13 C12 119.20(19) . . ?
C14 C13 C17 120.7(2) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C39 C38 120.40(19) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
Zn1 C10 H10A 104.9(16) . . ?
Zn1 C10 H10B 104.8(15) . . ?
C11 C10 Zn1 115.26(14) . . ?
C11 C10 H10A 109.7(16) . . ?
C11 C10 H10B 113.1(15) . . ?
H10A C10 H10B 109(2) . . ?
C19 C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
K4 C49 K2 128.00(7) . . ?
C50 C49 K2 75.39(13) . . ?
C50 C49 K4 73.67(12) . . ?
C50 C49 C48 118.8(2) . . ?
C50 C49 C52 119.6(2) . . ?
C48 C49 K2 73.68(14) . . ?
C48 C49 K4 86.15(14) . . ?
C48 C49 C52 121.6(2) . . ?
C52 C49 K2 121.59(16) . . ?
C52 C49 K4 109.91(16) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
K2 C46 H46 108.7 . . ?
C45 C46 K2 83.05(11) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 K2 79.22(13) . . ?
C47 C46 C45 122.7(2) . . ?
C47 C46 H46 118.6 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
K3 C7 K1 137.58(7) 1_455 . ?
K3 C7 H7 110.4 1_455 . ?
K1 C7 H7 111.8 . . ?
C2 C7 K3 80.80(12) . 1_455 ?
C2 C7 K1 76.42(12) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 K3 80.06(13) . 1_455 ?
C6 C7 K1 83.14(14) . . ?
C6 C7 C2 123.1(2) . . ?
C6 C7 H7 118.4 . . ?
Zn2 C35 H35A 102.0(15) . . ?
Zn2 C35 H35B 103.5(14) . . ?
C36 C35 Zn2 115.17(14) . . ?
C36 C35 H35A 111.8(15) . . ?
C36 C35 H35B 111.6(14) . . ?
H35A C35 H35B 112(2) . . ?
K3 C6 K1 130.40(8) 1_455 . ?
C7 C6 K3 74.81(13) . 1_455 ?
C7 C6 K1 74.07(13) . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C9 119.3(2) . . ?
C5 C6 K3 82.92(15) . 1_455 ?
C5 C6 K1 79.46(15) . . ?
C5 C6 C9 121.9(2) . . ?
C9 C6 K3 110.12(19) . 1_455 ?
C9 C6 K1 118.61(18) . . ?
K3 C4 K1 124.83(7) 1_455 . ?
C3 C4 K3 74.69(13) . 1_455 ?
C3 C4 K1 74.79(13) . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 K3 75.82(14) . 1_455 ?
C5 C4 K1 80.58(14) . . ?
C5 C4 C8 120.6(3) . . ?
C8 C4 K3 120.51(18) . 1_455 ?
C8 C4 K1 114.48(17) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C47 K2 75.20(12) . . ?
C46 C47 C51 119.0(2) . . ?
C48 C47 K2 84.31(14) . . ?
C48 C47 C46 118.7(2) . . ?
C48 C47 C51 122.3(2) . . ?
C51 C47 K2 107.60(17) . . ?
K2 C48 H48 117.3 . . ?
C49 C48 K2 82.63(14) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 K2 71.12(14) . . ?
C47 C48 C49 121.0(2) . . ?
C47 C48 H48 119.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58C C58 H58B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56A 109.5 . . ?
H56C C56 H56B 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22A 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
K3 C55 H55A 66.6 . . ?
K3 C55 H55B 165.9 . . ?
K3 C55 H55C 61.7 . . ?
C53 C55 K3 84.38(11) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
K3 C5 H5 118.3 1_455 . ?
C6 C5 K3 72.33(14) . 1_455 ?
C6 C5 H5 119.8 . . ?
C4 C5 K3 80.36(15) . 1_455 ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H66A C66 H66B 109 . . ?
C67 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C67 C66 C65 104.1(3) . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C66 C67 H67A 110.8 . . ?
C66 C67 H67B 110.8 . . ?
C66 C67 C68 104.7(3) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
O8 C65 C66 106.7(3) . . ?
O8 C65 H65A 110.4 . . ?
O8 C65 H65B 110.4 . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
O8 C68 C67 107.2(3) . . ?
O8 C68 H68A 110.3 . . ?
O8 C68 H68B 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?
H29A C29 H29B 108.7 . . ?
H29C C29 H29D 110 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C30 C29 H29C 112.4 . . ?
C30 C29 H29D 112.4 . . ?
C30 C29 C28A 96.6(8) . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C28 C29 C30 106.2(3) . . ?
C28A C29 H29C 112.4 . . ?
C28A C29 H29D 112.4 . . ?
H33A C33 H33B 109.3 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C34 C33 C32 101.2(3) . . ?
O3 C30 C29 109.4(3) . . ?
O3 C30 H30A 109.8 . . ?
O3 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C31 C32 C33 103.1(3) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
O4 C34 C33 108.0(3) . . ?
O4 C34 H34A 110.1 . . ?
O4 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
H62A C62 H62B 109.2 . . ?
C61 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C63 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C63 C62 C61 102.6(4) . . ?
O7 C61 C62 109.0(3) . . ?
O7 C61 H61A 109.9 . . ?
O7 C61 H61B 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C29 C28 C27 103.1(5) . . ?
H28A C28 H28B 109.1 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
O3 C27 C28 105.3(3) . . ?
O3 C27 H27A 110.7 . . ?
O3 C27 H27B 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C62 C63 H63A 111 . . ?
C62 C63 H63B 111 . . ?
C62 C63 C64 104.0(4) . . ?
H63A C63 H63B 109 . . ?
C64 C63 H63A 111 . . ?
C64 C63 H63B 111 . . ?
O7 C64 C63 111.3(4) . . ?
O7 C64 H64A 109.4 . . ?
O7 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108 . . ?
O4 C31 C32 109.7(3) . . ?
O4 C31 H31A 109.7 . . ?
O4 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O4 C31A H31C 109.2 . . ?
O4 C31A H31D 109.2 . . ?
O4 C31A C32A 112.0(14) . . ?
H31C C31A H31D 107.9 . . ?
C32A C31A H31C 109.2 . . ?
C32A C31A H31D 109.2 . . ?
O4 C34A H34C 110.6 . . ?
O4 C34A H34D 110.6 . . ?
O4 C34A C33A 105.7(13) . . ?
H34C C34A H34D 108.7 . . ?
C33A C34A H34C 110.6 . . ?
C33A C34A H34D 110.6 . . ?
C31A C32A H32C 112 . . ?
C31A C32A H32D 112 . . ?
C31A C32A C33A 98.8(14) . . ?
H32C C32A H32D 109.7 . . ?
C33A C32A H32C 112 . . ?
C33A C32A H32D 112 . . ?
C34A C33A C32A 105.9(13) . . ?
C34A C33A H33C 110.6 . . ?
C34A C33A H33D 110.6 . . ?
C32A C33A H33C 110.6 . . ?
C32A C33A H33D 110.6 . . ?
H33C C33A H33D 108.7 . . ?
C29 C28A H28C 110.6 . . ?
C29 C28A H28D 110.6 . . ?
H28C C28A H28D 108.7 . . ?
C27A C28A C29 105.8(14) . . ?
C27A C28A H28C 110.6 . . ?
C27A C28A H28D 110.6 . . ?
O3 C27A H27C 109.5 . . ?
O3 C27A H27D 109.5 . . ?
C28A C27A O3 110.7(16) . . ?
C28A C27A H27C 109.5 . . ?
C28A C27A H27D 109.5 . . ?
H27C C27A H27D 108.1 . . ?

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
Zn2 O6 C57 C60 -2.8(2) . . . . ?
Zn2 O6 C57 C59 -123.95(17) . . . . ?
Zn2 O6 C57 C58 117.80(18) . . . . ?
Zn2 O5 C53 C54 1.6(2) . . . . ?
Zn2 O5 C53 C56 122.14(18) . . . . ?
Zn2 O5 C53 C55 -119.26(17) . . . . ?
Zn2 C44 C45 K2 176.72(7) . . . . ?
Zn2 C44 C45 K4 -3.23(16) . . . . ?
Zn2 C44 C45 C50 -85.3(2) . . . . ?
Zn2 C44 C45 C46 92.2(2) . . . . ?
Zn1 O1 C19 K2 -111.57(17) . . . . ?
Zn1 O1 C19 C20 -118.83(16) . . . . ?
Zn1 O1 C19 C22 123.13(17) . . . . ?
Zn1 O1 C19 C21 1.8(2) . . . . ?
Zn1 O2 C23 C24 -126.42(16) . . . . ?
Zn1 O2 C23 C26 -5.3(2) . . . . ?
Zn1 O2 C23 C25 115.12(17) . . . . ?
Zn1 C1 C2 K3 -173.40(8) . . . 1_455 ?
Zn1 C1 C2 K1 1.57(17) . . . . ?
Zn1 C1 C2 C3 90.1(2) . . . . ?
Zn1 C1 C2 C7 -86.8(2) . . . . ?
K2 O1 C19 C20 -7.3(2) . . . . ?
K2 O1 C19 C22 -125.30(16) . . . . ?
K2 O1 C19 C21 113.37(16) . . . . ?
K2 O2 C23 C24 123.96(15) . . . . ?
K2 O2 C23 C26 -114.94(15) . . . . ?
K2 O2 C23 C25 5.5(2) . . . . ?
K2 C45 C50 K4 -142.35(5) . . . . ?
K2 C45 C50 C49 -67.52(19) . . . . ?
K2 C45 C46 C47 72.41(19) . . . . ?
K2 C16 C11 C12 -79.64(15) . . . . ?
K2 C16 C11 C10 96.78(17) . . . . ?
K2 C16 C15 C14 72.81(19) . . . . ?
K2 C16 C15 C18 -105.9(2) . . . . ?
K2 C50 C49 K4 -137.68(6) . . . . ?
K2 C50 C49 C48 -61.6(2) . . . . ?
K2 C50 C49 C52 118.3(2) . . . . ?
K2 C11 C12 C13 -73.82(19) . . . . ?
K2 C11 C10 Zn1 1.46(17) . . . . ?
K2 C15 C14 C13 64.2(2) . . . . ?
K2 C12 C13 C14 -62.7(2) . . . . ?
K2 C12 C13 C17 118.6(2) . . . . ?
K2 C49 C48 C47 -62.7(2) . . . . ?
K2 C46 C47 C48 74.8(2) . . . . ?
K2 C46 C47 C51 -102.2(2) . . . . ?
K2 C47 C48 C49 68.7(2) . . . . ?
K3 O6 C57 C60 -113.54(16) . . . . ?
K3 O6 C57 C59 125.30(16) . . . . ?
K3 O6 C57 C58 7.0(2) . . . . ?
K3 O5 C53 C54 112.93(16) . . . . ?
K3 O5 C53 C56 -126.57(17) . . . . ?
K3 O5 C53 C55 -8.0(2) . . . . ?
K3 C41 C40 C39 63.93(18) . . . . ?
K3 C41 C40 C43 -117.08(18) . . . . ?
K3 C41 C36 C37 -75.81(15) . . . . ?
K3 C41 C36 C35 100.94(18) . . . . ?
K3 C2 C3 K1 139.98(6) 1_455 . . . ?
K3 C2 C3 C4 68.6(2) 1_455 . . . ?
K3 C2 C7 K1 -143.94(5) 1_455 . . . ?
K3 C2 C7 C6 -71.7(2) 1_455 . . . ?
K3 C36 C37 C38 -76.42(19) . . . . ?
K3 C36 C35 Zn2 3.15(17) . . . . ?
K3 C38 C37 C36 69.89(17) . . . . ?
K3 C38 C39 C40 -63.85(19) . . . . ?
K3 C3 C4 K1 133.48(6) 1_455 . . . ?
K3 C3 C4 C5 63.7(2) 1_455 . . . ?
K3 C3 C4 C8 -116.7(2) 1_455 . . . ?
K3 C7 C6 K1 -140.89(6) 1_455 . . . ?
K3 C7 C6 C5 -72.8(2) 1_455 . . . ?
K3 C7 C6 C9 104.9(2) 1_455 . . . ?
K3 C6 C5 C4 -67.0(2) 1_455 . . . ?
K3 C4 C5 C6 62.8(2) 1_455 . . . ?
K1 O1 C19 K2 120.97(15) . . . . ?
K1 O1 C19 C20 113.72(15) . . . . ?
K1 O1 C19 C22 -4.3(2) . . . . ?
K1 O1 C19 C21 -125.66(15) . . . . ?
K1 O2 C23 C24 1.9(2) . . . . ?
K1 O2 C23 C26 123.00(15) . . . . ?
K1 O2 C23 C25 -116.57(16) . . . . ?
K1 O4 C34 C33 151.9(3) . . . . ?
K1 O4 C31 C32 -171.5(3) . . . . ?
K1 O4 C31A C32A 176.6(17) . . . . ?
K1 O4 C34A C33A 164.8(12) . . . . ?
K1 O3 C30 C29 -156.0(2) . . . . ?
K1 O3 C27 C28 142.2(5) . . . . ?
K1 O3 C27A C28A 149.7(13) . . . . ?
K1 C2 C3 K3 -139.98(6) . . . 1_455 ?
K1 C2 C3 C4 -71.3(2) . . . . ?
K1 C2 C7 K3 143.94(5) . . . 1_455 ?
K1 C2 C7 C6 72.3(2) . . . . ?
K1 C3 C4 K3 -133.48(6) . . . 1_455 ?
K1 C3 C4 C5 -69.8(2) . . . . ?
K1 C3 C4 C8 109.8(2) . . . . ?
K1 C7 C6 K3 140.89(6) . . . 1_455 ?
K1 C7 C6 C5 68.0(2) . . . . ?
K1 C7 C6 C9 -114.3(2) . . . . ?
K1 C6 C5 K3 133.43(6) . . . 1_455 ?
K1 C6 C5 C4 66.4(2) . . . . ?
K1 C4 C5 K3 -129.73(5) . . . 1_455 ?
K1 C4 C5 C6 -66.9(2) . . . . ?
K4 O6 C57 C60 125.19(15) . . . . ?
K4 O6 C57 C59 4.0(2) . . . . ?
K4 O6 C57 C58 -114.22(16) . . . . ?
K4 O5 C53 C54 -123.01(15) . . . . ?
K4 O5 C53 C56 -2.5(2) . . . . ?
K4 O5 C53 C55 116.09(16) . . . . ?
K4 O8 C65 C66 140.9(2) . . . . ?
K4 O8 C68 C67 -142.1(3) . . . . ?
K4 C45 C50 K2 142.35(5) . . . . ?
K4 C45 C50 C49 74.83(19) . . . . ?
K4 C45 C46 K2 -141.93(5) . . . . ?
K4 C45 C46 C47 -69.5(2) . . . . ?
K4 C50 C49 K2 137.68(6) . . . . ?
K4 C50 C49 C48 76.0(2) . . . . ?
K4 C50 C49 C52 -104.0(2) . . . . ?
K4 O7 C61 C62 -154.1(3) . . . . ?
K4 O7 C64 C63 170.4(4) . . . . ?
K4 C49 C48 K2 131.51(5) . . . . ?
K4 C49 C48 C47 68.8(2) . . . . ?
O5 C53 C55 K3 5.37(15) . . . . ?
O4 C31A C32A C33A 20(3) . . . . ?
O4 C34A C33A C32A 26(3) . . . . ?
C44 C45 C50 K2 -117.29(18) . . . . ?
C44 C45 C50 K4 100.36(17) . . . . ?
C44 C45 C50 C49 175.19(19) . . . . ?
C44 C45 C46 K2 111.14(17) . . . . ?
C44 C45 C46 C47 -176.45(19) . . . . ?
C1 C2 C3 K3 116.06(19) . . . 1_455 ?
C1 C2 C3 K1 -103.95(18) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
C1 C2 C7 K3 -111.89(18) . . . 1_455 ?
C1 C2 C7 K1 104.17(18) . . . . ?
C1 C2 C7 C6 176.4(2) . . . . ?
C41 C40 C39 C38 2.4(3) . . . . ?
C41 C36 C37 K3 79.22(15) . . . . ?
C41 C36 C37 C38 2.8(3) . . . . ?
C41 C36 C35 Zn2 -88.5(2) . . . . ?
C45 C50 C49 K2 63.69(18) . . . . ?
C45 C50 C49 K4 -73.99(18) . . . . ?
C45 C50 C49 C48 2.1(3) . . . . ?
C45 C50 C49 C52 -178.0(2) . . . . ?
C45 C46 C47 K2 -74.41(19) . . . . ?
C45 C46 C47 C48 0.4(3) . . . . ?
C45 C46 C47 C51 -176.6(2) . . . . ?
C40 C41 C36 K3 73.75(18) . . . . ?
C40 C41 C36 C37 -2.1(3) . . . . ?
C40 C41 C36 C35 174.69(19) . . . . ?
C2 C3 C4 K3 -65.05(19) . . . 1_455 ?
C2 C3 C4 K1 68.44(19) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C8 178.2(2) . . . . ?
C2 C7 C6 K3 72.04(19) . . . 1_455 ?
C2 C7 C6 K1 -68.85(19) . . . . ?
C2 C7 C6 C5 -0.8(4) . . . . ?
C2 C7 C6 C9 176.9(2) . . . . ?
C16 C11 C12 K2 75.27(15) . . . . ?
C16 C11 C12 C13 1.5(3) . . . . ?
C16 C11 C10 Zn1 -82.3(2) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C50 C45 C46 K2 -71.14(16) . . . . ?
C50 C45 C46 C47 1.3(3) . . . . ?
C50 C49 C48 K2 62.53(19) . . . . ?
C50 C49 C48 C47 -0.2(4) . . . . ?
C11 C16 C15 K2 -70.49(17) . . . . ?
C11 C16 C15 C14 2.3(3) . . . . ?
C11 C16 C15 C18 -176.4(2) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C11 C12 C13 C17 -177.4(2) . . . . ?
C15 C16 C11 K2 76.36(19) . . . . ?
C15 C16 C11 C12 -3.3(3) . . . . ?
C15 C16 C11 C10 173.14(19) . . . . ?
C36 C41 C40 C39 -0.4(3) . . . . ?
C36 C41 C40 C43 178.55(19) . . . . ?
C12 C11 C10 Zn1 93.9(2) . . . . ?
C12 C13 C14 C15 -2.3(3) . . . . ?
C37 C36 C35 Zn2 88.1(2) . . . . ?
C37 C38 C39 C40 -1.7(3) . . . . ?
C3 C2 C7 K3 70.94(16) . . . 1_455 ?
C3 C2 C7 K1 -73.00(16) . . . . ?
C3 C2 C7 C6 -0.7(3) . . . . ?
C3 C4 C5 K3 -63.1(2) . . . 1_455 ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C39 C38 C37 K3 -70.91(19) . . . . ?
C39 C38 C37 C36 -1.0(3) . . . . ?
C10 C11 C12 K2 -101.12(18) . . . . ?
C10 C11 C12 C13 -174.93(19) . . . . ?
C54 C53 C55 K3 -116.74(15) . . . . ?
C46 C45 C50 K2 64.99(15) . . . . ?
C46 C45 C50 K4 -77.36(16) . . . . ?
C46 C45 C50 C49 -2.5(3) . . . . ?
C46 C47 C48 K2 -69.69(19) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C43 C40 C39 C38 -176.6(2) . . . . ?
C7 C2 C3 K3 -66.82(16) . . . 1_455 ?
C7 C2 C3 K1 73.16(16) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C7 C6 C5 K3 68.3(2) . . . 1_455 ?
C7 C6 C5 C4 1.3(4) . . . . ?
C35 C36 C37 K3 -97.54(17) . . . . ?
C35 C36 C37 C38 -173.97(19) . . . . ?
C56 C53 C55 K3 124.41(16) . . . . ?
C42 C38 C37 K3 108.4(2) . . . . ?
C42 C38 C37 C36 178.3(2) . . . . ?
C42 C38 C39 C40 179.1(2) . . . . ?
C17 C13 C14 C15 176.4(2) . . . . ?
C18 C15 C14 C13 179.3(2) . . . . ?
C52 C49 C48 K2 -117.4(2) . . . . ?
C52 C49 C48 C47 179.8(2) . . . . ?
C51 C47 C48 K2 107.3(2) . . . . ?
C51 C47 C48 C49 175.9(2) . . . . ?
C9 C6 C5 K3 -109.3(3) . . . 1_455 ?
C9 C6 C5 C4 -176.3(3) . . . . ?
C8 C4 C5 K3 117.3(2) . . . 1_455 ?
C8 C4 C5 C6 -179.9(2) . . . . ?
C66 C67 C68 O8 -19.5(4) . . . . ?
C67 C66 C65 O8 22.3(4) . . . . ?
C65 O8 C68 C67 34.0(4) . . . . ?
C65 C66 C67 C68 -1.7(4) . . . . ?
C68 O8 C65 C66 -35.1(4) . . . . ?
C29 C28 C27 O3 28.0(8) . . . . ?
C29 C28A C27A O3 38(3) . . . . ?
C33 C32 C31 O4 18.1(6) . . . . ?
C30 O3 C27 C28 -19.6(7) . . . . ?
C30 O3 C27A C28A -49(2) . . . . ?
C30 C29 C28 C27 -25.4(7) . . . . ?
C30 C29 C28A C27A -8(2) . . . . ?
C32 C33 C34 O4 33.0(5) . . . . ?
C34 O4 C31 C32 2.5(6) . . . . ?
C34 C33 C32 C31 -29.6(5) . . . . ?
C62 C63 C64 O7 -15.5(7) . . . . ?
C61 O7 C64 C63 -2.6(7) . . . . ?
C61 C62 C63 C64 25.7(6) . . . . ?
C28 C29 C30 O3 14.6(6) . . . . ?
C27 O3 C30 C29 4.0(6) . . . . ?
C63 C62 C61 O7 -29.2(6) . . . . ?
C64 O7 C61 C62 19.8(6) . . . . ?
C31 O4 C34 C33 -22.6(5) . . . . ?
C31A O4 C34A C33A -13(2) . . . . ?
C31A C32A C33A C34A -27(3) . . . . ?
C34A O4 C31A C32A -5(3) . . . . ?
C28A C29 C30 O3 -21.3(11) . . . . ?
C27A O3 C30 C29 40.6(14) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX HKL FILE                                           #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX FAB FILE                                           #
#----------------------------------------------------------------------------#

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
