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#$Date: 2025-08-20 16:06:16 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/26/4072614.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4072614
loop_
_publ_author_name
'Baillie, Sharon E.'
'Hevia, Eva'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
_publ_section_title
;
 Synthesis of Mixed Alkali-Metal−Zinc Enolate Complexes Derived
 from 2,4,6-Trimethylacetophenone:  New Inverse Crown Structures
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              204
_journal_paper_doi               10.1021/om060878k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C80 H94 K2 O6 Zn2'
_chemical_formula_weight         1360.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.590(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0836(2)
_cell_length_b                   20.0998(3)
_cell_length_c                   16.3947(3)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3577.91(11)
_computing_data_collection       'Denzo & Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76889
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+1.5532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6245
_reflns_number_total             8168
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om060878ksi20060925_115212.cif
_cod_data_source_block           grem160
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4072614
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.042971(18) 0.042004(10) 0.934031(13) 0.02186(6) Uani 1 1 d .
K1 K -0.22307(4) -0.06443(2) 0.86486(3) 0.02837(10) Uani 1 1 d .
O1 O -0.03555(11) 0.00829(6) 0.82777(8) 0.0266(3) Uani 1 1 d .
O2 O 0.15948(11) 0.10850(6) 0.97986(8) 0.0274(3) Uani 1 1 d .
O3 O -0.10544(11) 0.03478(6) 0.98744(8) 0.0223(3) Uani 1 1 d .
C1 C 0.15395(19) -0.01031(11) 0.78565(14) 0.0322(5) Uani 1 1 d .
C2 C 0.03188(16) -0.00475(9) 0.76981(11) 0.0236(4) Uani 1 1 d .
C3 C -0.04274(16) -0.01322(9) 0.68347(11) 0.0249(4) Uani 1 1 d .
C4 C -0.08462(17) -0.07652(9) 0.65454(11) 0.0263(4) Uani 1 1 d .
C5 C -0.14717(18) -0.08379(10) 0.57206(12) 0.0314(4) Uani 1 1 d .
H5 H -0.1744 -0.1268 0.5523 0.038 Uiso 1 1 calc R
C6 C -0.17048(17) -0.03008(11) 0.51841(12) 0.0314(5) Uani 1 1 d .
C7 C -0.13280(18) 0.03250(10) 0.54886(12) 0.0316(5) Uani 1 1 d .
H7 H -0.1504 0.0699 0.5129 0.038 Uiso 1 1 calc R
C8 C -0.06977(17) 0.04237(10) 0.63074(12) 0.0275(4) Uani 1 1 d .
C9 C -0.06565(19) -0.13667(10) 0.71086(13) 0.0333(5) Uani 1 1 d .
H9A H -0.0104 -0.1251 0.7634 0.050 Uiso 1 1 calc R
H9B H -0.0291 -0.1727 0.6837 0.050 Uiso 1 1 calc R
H9C H -0.1451 -0.1512 0.7220 0.050 Uiso 1 1 calc R
C10 C -0.2353(2) -0.03882(12) 0.42854(13) 0.0420(5) Uani 1 1 d .
H10A H -0.2637 0.0046 0.4049 0.063 Uiso 1 1 calc R
H10B H -0.3061 -0.0685 0.4259 0.063 Uiso 1 1 calc R
H10C H -0.1780 -0.0582 0.3967 0.063 Uiso 1 1 calc R
C11 C -0.0327(2) 0.11142(10) 0.66081(13) 0.0372(5) Uani 1 1 d .
H11A H -0.0269 0.1398 0.6131 0.056 Uiso 1 1 calc R
H11B H 0.0475 0.1098 0.6991 0.056 Uiso 1 1 calc R
H11C H -0.0945 0.1297 0.6898 0.056 Uiso 1 1 calc R
C12 C 0.0894(2) 0.18068(11) 0.86581(14) 0.0367(5) Uani 1 1 d .
C13 C 0.17034(17) 0.16289(9) 0.93315(12) 0.0262(4) Uani 1 1 d .
C14 C 0.28379(16) 0.20351(9) 0.96512(12) 0.0255(4) Uani 1 1 d .
C15 C 0.28570(17) 0.24872(9) 1.03040(12) 0.0283(4) Uani 1 1 d .
C16 C 0.38993(18) 0.28812(10) 1.05661(13) 0.0305(4) Uani 1 1 d .
H16 H 0.3908 0.3190 1.1006 0.037 Uiso 1 1 calc R
C17 C 0.49225(17) 0.28353(10) 1.02025(12) 0.0299(4) Uani 1 1 d .
C18 C 0.49023(17) 0.23747(10) 0.95690(12) 0.0293(4) Uani 1 1 d .
H18 H 0.5606 0.2330 0.9324 0.035 Uiso 1 1 calc R
C19 C 0.38736(17) 0.19757(9) 0.92832(12) 0.0267(4) Uani 1 1 d .
C20 C 0.17617(19) 0.25586(11) 1.07199(14) 0.0396(5) Uani 1 1 d .
H20A H 0.1718 0.2171 1.1076 0.059 Uiso 1 1 calc R
H20B H 0.1005 0.2587 1.0293 0.059 Uiso 1 1 calc R
H20C H 0.1853 0.2964 1.1059 0.059 Uiso 1 1 calc R
C21 C 0.60352(19) 0.32770(11) 1.04950(14) 0.0405(5) Uani 1 1 d .
H21A H 0.6691 0.3018 1.0844 0.061 Uiso 1 1 calc R
H21B H 0.5804 0.3649 1.0819 0.061 Uiso 1 1 calc R
H21C H 0.6330 0.3450 1.0011 0.061 Uiso 1 1 calc R
C22 C 0.38860(19) 0.14921(10) 0.85763(13) 0.0358(5) Uani 1 1 d .
H22A H 0.3282 0.1633 0.8085 0.054 Uiso 1 1 calc R
H22B H 0.3676 0.1046 0.8744 0.054 Uiso 1 1 calc R
H22C H 0.4709 0.1485 0.8442 0.054 Uiso 1 1 calc R
C23 C -0.31984(18) 0.03884(11) 0.98278(12) 0.0283(4) Uani 1 1 d .
C24 C -0.21595(16) 0.06688(9) 0.96964(11) 0.0225(4) Uani 1 1 d .
C25 C -0.21306(16) 0.13544(9) 0.93497(11) 0.0235(4) Uani 1 1 d .
C26 C -0.16795(16) 0.18745(9) 0.98987(11) 0.0247(4) Uani 1 1 d .
C27 C -0.16772(16) 0.25201(9) 0.95891(12) 0.0264(4) Uani 1 1 d .
H27 H -0.1353 0.2869 0.9960 0.032 Uiso 1 1 calc R
C28 C -0.21336(16) 0.26713(9) 0.87557(12) 0.0265(4) Uani 1 1 d .
C29 C -0.25641(17) 0.21479(10) 0.82211(12) 0.0276(4) Uani 1 1 d .
H29 H -0.2871 0.2239 0.7648 0.033 Uiso 1 1 calc R
C30 C -0.25580(16) 0.14912(9) 0.85040(11) 0.0239(4) Uani 1 1 d .
C31 C -0.1237(2) 0.17405(10) 1.08143(12) 0.0343(5) Uani 1 1 d .
H31A H -0.0955 0.2157 1.1101 0.051 Uiso 1 1 calc R
H31B H -0.0555 0.1422 1.0891 0.051 Uiso 1 1 calc R
H31C H -0.1914 0.1556 1.1046 0.051 Uiso 1 1 calc R
C32 C -0.22139(19) 0.33802(10) 0.84510(13) 0.0336(5) Uani 1 1 d .
H32A H -0.2200 0.3388 0.7855 0.050 Uiso 1 1 calc R
H32B H -0.1512 0.3633 0.8757 0.050 Uiso 1 1 calc R
H32C H -0.2982 0.3581 0.8542 0.050 Uiso 1 1 calc R
C33 C -0.3026(2) 0.09490(11) 0.78784(13) 0.0308(4) Uani 1 1 d .
C34 C -0.45764(18) -0.06850(11) 0.69119(13) 0.0341(5) Uani 1 1 d .
C35 C -0.41847(18) -0.13419(11) 0.70182(13) 0.0377(5) Uani 1 1 d .
H35 H -0.3796 -0.1544 0.6614 0.045 Uiso 1 1 calc R
C36 C -0.43511(19) -0.17072(11) 0.77034(14) 0.0405(5) Uani 1 1 d .
H36 H -0.4077 -0.2156 0.7765 0.049 Uiso 1 1 calc R
C37 C -0.49150(19) -0.14218(11) 0.82985(14) 0.0377(5) Uani 1 1 d .
H37 H -0.5020 -0.1671 0.8771 0.045 Uiso 1 1 calc R
C38 C -0.53235(18) -0.07728(11) 0.82003(13) 0.0346(5) Uani 1 1 d .
H38 H -0.5717 -0.0574 0.8604 0.042 Uiso 1 1 calc R
C39 C -0.51585(17) -0.04109(10) 0.75115(13) 0.0324(4) Uani 1 1 d .
H39 H -0.5449 0.0034 0.7447 0.039 Uiso 1 1 calc R
C40 C -0.4381(2) -0.02854(14) 0.61715(16) 0.0568(7) Uani 1 1 d .
H40A H -0.3529 -0.0124 0.6270 0.085 Uiso 1 1 calc R
H40B H -0.4946 0.0094 0.6090 0.085 Uiso 1 1 calc R
H40C H -0.4539 -0.0567 0.5673 0.085 Uiso 1 1 calc R
H33C H -0.236(2) 0.0681(11) 0.7763(12) 0.033(6) Uiso 1 1 d .
H5V H -0.3945(19) 0.0622(10) 0.9707(12) 0.030(5) Uiso 1 1 d .
H1V H 0.2040(19) -0.0050(10) 0.8400(13) 0.032(5) Uiso 1 1 d .
H33B H -0.346(2) 0.1130(11) 0.7345(14) 0.045(6) Uiso 1 1 d .
H3V H 0.013(2) 0.1577(11) 0.8459(13) 0.038(6) Uiso 1 1 d .
H6V H -0.3209(18) -0.0049(11) 1.0070(12) 0.032(5) Uiso 1 1 d .
H33A H -0.361(2) 0.0651(11) 0.8085(13) 0.037(6) Uiso 1 1 d .
H2V H 0.194(2) -0.0208(11) 0.7438(14) 0.038(6) Uiso 1 1 d .
H4V H 0.105(2) 0.2182(12) 0.8344(14) 0.052(7) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Zn1 O1 139.27(5) . .
O2 Zn1 O3 115.24(5) . .
O1 Zn1 O3 96.23(5) . .
O2 Zn1 O3 99.48(5) . 3_557
O1 Zn1 O3 110.01(5) . 3_557
O3 Zn1 O3 82.80(5) . 3_557
O2 Zn1 Zn1 113.14(4) . 3_557
O1 Zn1 Zn1 107.54(4) . 3_557
O3 Zn1 Zn1 41.67(3) . 3_557
O3 Zn1 Zn1 41.13(3) 3_557 3_557
O2 Zn1 K1 47.88(4) . 3_557
O1 Zn1 K1 165.55(4) . 3_557
O3 Zn1 K1 87.77(4) . 3_557
O3 Zn1 K1 56.60(4) 3_557 3_557
Zn1 Zn1 K1 66.755(10) 3_557 3_557
O2 Zn1 K1 168.27(4) . .
O1 Zn1 K1 46.67(4) . .
O3 Zn1 K1 54.00(4) . .
O3 Zn1 K1 84.42(3) 3_557 .
Zn1 Zn1 K1 62.947(10) 3_557 .
K1 Zn1 K1 129.701(8) 3_557 .
O2 K1 O1 109.13(4) 3_557 .
O2 K1 O3 64.86(4) 3_557 .
O1 K1 O3 62.16(4) . .
O2 K1 C24 77.48(4) 3_557 .
O1 K1 C24 74.53(4) . .
O3 K1 C24 25.63(4) . .
O2 K1 C23 71.96(5) 3_557 .
O1 K1 C23 98.78(5) . .
O3 K1 C23 45.33(4) . .
C24 K1 C23 24.48(5) . .
O2 K1 C37 93.73(5) 3_557 .
O1 K1 C37 156.97(5) . .
O3 K1 C37 134.30(5) . .
C24 K1 C37 114.51(5) . .
C23 K1 C37 90.72(5) . .
O2 K1 C36 105.05(5) 3_557 .
O1 K1 C36 138.21(5) . .
O3 K1 C36 158.36(5) . .
C24 K1 C36 137.18(5) . .
C23 K1 C36 114.32(5) . .
C37 K1 C36 24.11(5) . .
O2 K1 C38 104.26(5) 3_557 .
O1 K1 C38 141.79(5) . .
O3 K1 C38 119.52(4) . .
C24 K1 C38 95.53(5) . .
C23 K1 C38 74.27(5) . .
C37 K1 C38 23.83(5) . .
C36 K1 C38 41.84(5) . .
O2 K1 C35 128.56(5) 3_557 .
O1 K1 C35 116.36(5) . .
O3 K1 C35 160.83(5) . .
C24 K1 C35 136.14(5) . .
C23 K1 C35 120.78(5) . .
C37 K1 C35 42.03(5) . .
C36 K1 C35 23.80(5) . .
C38 K1 C35 48.30(5) . .
O2 K1 C39 127.32(5) 3_557 .
O1 K1 C39 119.24(5) . .
O3 K1 C39 121.25(4) . .
C24 K1 C39 95.70(5) . .
C23 K1 C39 80.96(5) . .
C37 K1 C39 41.53(5) . .
C36 K1 C39 48.06(5) . .
C38 K1 C39 23.49(5) . .
C35 K1 C39 40.85(5) . .
O2 K1 C34 142.64(5) 3_557 .
O1 K1 C34 108.22(4) . .
O3 K1 C34 137.45(5) . .
C24 K1 C34 113.78(5) . .
C23 K1 C34 103.17(5) . .
C37 K1 C34 48.92(5) . .
C36 K1 C34 41.76(5) . .
C38 K1 C34 41.65(5) . .
C35 K1 C34 23.43(5) . .
C39 K1 C34 23.35(5) . .
O2 K1 C33 130.73(5) 3_557 .
O1 K1 C33 64.71(5) . .
O3 K1 C33 70.75(4) . .
C24 K1 C33 53.39(5) . .
C23 K1 C33 61.81(5) . .
C37 K1 C33 102.59(5) . .
C36 K1 C33 108.54(5) . .
C38 K1 C33 79.61(5) . .
C35 K1 C33 91.11(5) . .
C39 K1 C33 62.35(5) . .
C34 K1 C33 68.26(5) . .
O2 K1 H33C 137.1(4) 3_557 .
O1 K1 H33C 51.7(4) . .
O3 K1 H33C 72.7(4) . .
C24 K1 H33C 61.0(4) . .
C23 K1 H33C 74.2(4) . .
C37 K1 H33C 112.3(4) . .
C36 K1 H33C 112.5(4) . .
C38 K1 H33C 90.9(4) . .
C35 K1 H33C 91.5(4) . .
C39 K1 H33C 70.8(4) . .
C34 K1 H33C 70.8(4) . .
C33 K1 H33C 15.0(4) . .
O2 K1 H6V 57.1(4) 3_557 .
O1 K1 H6V 111.8(4) . .
O3 K1 H6V 51.7(4) . .
C24 K1 H6V 38.3(4) . .
C23 K1 H6V 17.7(4) . .
C37 K1 H6V 82.6(4) . .
C36 K1 H6V 106.6(4) . .
C38 K1 H6V 71.9(4) . .
C35 K1 H6V 120.2(4) . .
C39 K1 H6V 85.3(4) . .
C34 K1 H6V 108.6(4) . .
C33 K1 H6V 79.1(4) . .
H33C K1 H6V 91.8(6) . .
O2 K1 H33A 126.4(4) 3_557 .
O1 K1 H33A 80.3(4) . .
O3 K1 H33A 75.9(4) . .
C24 K1 H33A 53.7(4) . .
C23 K1 H33A 54.4(4) . .
C37 K1 H33A 88.4(4) . .
C36 K1 H33A 98.2(4) . .
C38 K1 H33A 64.9(4) . .
C35 K1 H33A 85.0(4) . .
C39 K1 H33A 50.3(4) . .
C34 K1 H33A 61.6(4) . .
C33 K1 H33A 15.7(4) . .
H33C K1 H33A 30.1(6) . .
H6V K1 H33A 70.1(6) . .
C2 O1 Zn1 119.80(11) . .
C2 O1 K1 127.79(11) . .
Zn1 O1 K1 102.50(5) . .
C13 O2 Zn1 118.27(11) . .
C13 O2 K1 140.85(11) . 3_557
Zn1 O2 K1 99.94(5) . 3_557
C24 O3 Zn1 130.46(11) . .
C24 O3 Zn1 132.04(11) . 3_557
Zn1 O3 Zn1 97.20(5) . 3_557
C24 O3 K1 85.34(9) . .
Zn1 O3 K1 92.31(4) . .
Zn1 O3 K1 88.05(4) 3_557 .
C2 C1 H1V 123.4(12) . .
C2 C1 H2V 120.3(14) . .
H1V C1 H2V 116.3(18) . .
C1 C2 O1 124.42(18) . .
C1 C2 C3 121.43(17) . .
O1 C2 C3 114.15(15) . .
C4 C3 C8 119.79(17) . .
C4 C3 C2 120.29(16) . .
C8 C3 C2 119.91(17) . .
C5 C4 C3 119.19(18) . .
C5 C4 C9 119.27(17) . .
C3 C4 C9 121.54(16) . .
C6 C5 C4 121.76(19) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 118.33(18) . .
C5 C6 C10 121.31(19) . .
C7 C6 C10 120.35(19) . .
C6 C7 C8 122.08(18) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C3 118.74(18) . .
C7 C8 C11 119.83(17) . .
C3 C8 C11 121.43(17) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 H3V 123.8(13) . .
C13 C12 H4V 119.9(15) . .
H3V C12 H4V 116.3(19) . .
C12 C13 O2 124.56(18) . .
C12 C13 C14 121.56(18) . .
O2 C13 C14 113.87(15) . .
C15 C14 C19 119.67(17) . .
C15 C14 C13 120.14(16) . .
C19 C14 C13 120.18(17) . .
C16 C15 C14 119.20(17) . .
C16 C15 C20 119.79(18) . .
C14 C15 C20 121.01(17) . .
C17 C16 C15 121.87(18) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 118.33(17) . .
C16 C17 C21 120.56(18) . .
C18 C17 C21 121.11(18) . .
C17 C18 C19 121.57(18) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C14 119.33(18) . .
C18 C19 C22 119.55(17) . .
C14 C19 C22 121.12(17) . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 K1 76.69(12) . .
C24 C23 H5V 120.5(12) . .
K1 C23 H5V 126.3(12) . .
C24 C23 H6V 122.1(12) . .
K1 C23 H6V 71.8(12) . .
H5V C23 H6V 117.3(17) . .
C23 C24 O3 122.12(17) . .
C23 C24 C25 122.35(17) . .
O3 C24 C25 115.53(15) . .
C23 C24 K1 78.83(12) . .
O3 C24 K1 69.04(9) . .
C25 C24 K1 124.55(11) . .
C30 C25 C26 119.66(17) . .
C30 C25 C24 121.97(16) . .
C26 C25 C24 118.36(16) . .
C27 C26 C25 119.09(17) . .
C27 C26 C31 120.35(17) . .
C25 C26 C31 120.54(17) . .
C28 C27 C26 122.28(17) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C29 C28 C27 117.66(17) . .
C29 C28 C32 121.10(17) . .
C27 C28 C32 121.17(18) . .
C28 C29 C30 121.79(17) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C29 C30 C25 119.47(17) . .
C29 C30 C33 118.44(17) . .
C25 C30 C33 122.08(17) . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 K1 112.83(12) . .
C30 C33 H33C 111.2(12) . .
K1 C33 H33C 53.9(12) . .
C30 C33 H33B 112.2(13) . .
K1 C33 H33B 135.0(13) . .
H33C C33 H33B 106.8(18) . .
C30 C33 H33A 111.2(12) . .
K1 C33 H33A 57.0(12) . .
H33C C33 H33A 108.1(18) . .
H33B C33 H33A 107.2(18) . .
C35 C34 C39 117.68(19) . .
C35 C34 C40 121.0(2) . .
C39 C34 C40 121.3(2) . .
C35 C34 K1 75.78(11) . .
C39 C34 K1 77.72(11) . .
C40 C34 K1 116.46(14) . .
C36 C35 C34 121.1(2) . .
C36 C35 K1 75.39(12) . .
C34 C35 K1 80.78(12) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
K1 C35 H35 114.8 . .
C37 C36 C35 120.3(2) . .
C37 C36 K1 77.40(12) . .
C35 C36 K1 80.81(12) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
K1 C36 H36 112.3 . .
C38 C37 C36 119.6(2) . .
C38 C37 K1 80.57(12) . .
C36 C37 K1 78.48(12) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
K1 C37 H37 111.2 . .
C37 C38 C39 119.8(2) . .
C37 C38 K1 75.60(12) . .
C39 C38 K1 80.93(11) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
K1 C38 H38 113.9 . .
C38 C39 C34 121.5(2) . .
C38 C39 K1 75.58(11) . .
C34 C39 K1 78.93(11) . .
C38 C39 H39 119.2 . .
C34 C39 H39 119.2 . .
K1 C39 H39 116.8 . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C34 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9049(12) .
Zn1 O1 1.9085(12) .
Zn1 O3 2.0179(12) .
Zn1 O3 2.0398(12) 3_557
Zn1 Zn1 3.0439(4) 3_557
Zn1 K1 3.5234(5) 3_557
Zn1 K1 3.6351(5) .
K1 O2 2.6534(13) 3_557
K1 O1 2.7082(13) .
K1 O3 2.9431(13) .
K1 C24 3.1414(19) .
K1 C23 3.167(2) .
K1 C37 3.307(2) .
K1 C36 3.320(2) .
K1 C38 3.368(2) .
K1 C35 3.387(2) .
K1 C39 3.4344(19) .
K1 C34 3.449(2) .
K1 C33 3.490(2) .
K1 H33C 3.02(2) .
K1 H6V 3.009(19) .
K1 H33A 3.07(2) .
O1 C2 1.347(2) .
O2 C13 1.354(2) .
O2 K1 2.6534(13) 3_557
O3 C24 1.363(2) .
O3 Zn1 2.0398(12) 3_557
C1 C2 1.330(3) .
C1 H1V 0.96(2) .
C1 H2V 0.92(2) .
C2 C3 1.499(3) .
C3 C4 1.404(3) .
C3 C8 1.408(3) .
C4 C5 1.398(3) .
C4 C9 1.510(3) .
C5 C6 1.384(3) .
C5 H5 0.9500 .
C6 C7 1.386(3) .
C6 C10 1.514(3) .
C7 C8 1.397(3) .
C7 H7 0.9500 .
C8 C11 1.502(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.324(3) .
C12 H3V 0.96(2) .
C12 H4V 0.95(2) .
C13 C14 1.502(3) .
C14 C15 1.401(3) .
C14 C19 1.405(3) .
C15 C16 1.395(3) .
C15 C20 1.514(3) .
C16 C17 1.386(3) .
C16 H16 0.9500 .
C17 C18 1.388(3) .
C17 C21 1.517(3) .
C18 C19 1.396(3) .
C18 H18 0.9500 .
C19 C22 1.515(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.338(3) .
C23 H5V 0.94(2) .
C23 H6V 0.97(2) .
C24 C25 1.494(3) .
C25 C30 1.399(2) .
C25 C26 1.404(3) .
C26 C27 1.394(3) .
C26 C31 1.507(3) .
C27 C28 1.392(3) .
C27 H27 0.9500 .
C28 C29 1.391(3) .
C28 C32 1.506(3) .
C29 C30 1.399(3) .
C29 H29 0.9500 .
C30 C33 1.515(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33C 0.97(2) .
C33 H33B 0.98(2) .
C33 H33A 0.99(2) .
C34 C35 1.390(3) .
C34 C39 1.393(3) .
C34 C40 1.507(3) .
C35 C36 1.385(3) .
C35 H35 0.9500 .
C36 C37 1.384(3) .
C36 H36 0.9500 .
C37 C38 1.380(3) .
C37 H37 0.9500 .
C38 C39 1.386(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
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_4
O2 Zn1 O1 C2 46.44(16) . .
O3 Zn1 O1 C2 -171.89(12) . .
O3 Zn1 O1 C2 -87.31(13) 3_557 .
Zn1 Zn1 O1 C2 -130.79(12) 3_557 .
K1 Zn1 O1 C2 -66.4(2) 3_557 .
K1 Zn1 O1 C2 -148.25(15) . .
O2 Zn1 O1 K1 -165.31(6) . .
O3 Zn1 O1 K1 -23.65(5) . .
O3 Zn1 O1 K1 60.93(6) 3_557 .
Zn1 Zn1 O1 K1 17.46(5) 3_557 .
K1 Zn1 O1 K1 81.85(16) 3_557 .
O2 K1 O1 C2 116.47(13) 3_557 .
O3 K1 O1 C2 162.71(14) . .
C24 K1 O1 C2 -173.05(14) . .
C23 K1 O1 C2 -169.67(13) . .
C37 K1 O1 C2 -56.4(2) . .
C36 K1 O1 C2 -26.71(16) . .
C38 K1 O1 C2 -93.99(15) . .
C35 K1 O1 C2 -38.79(15) . .
C39 K1 O1 C2 -85.16(14) . .
C34 K1 O1 C2 -62.60(14) . .
C33 K1 O1 C2 -116.66(14) . .
O2 K1 O1 Zn1 -28.23(6) 3_557 .
O3 K1 O1 Zn1 18.01(4) . .
C24 K1 O1 Zn1 42.25(5) . .
C23 K1 O1 Zn1 45.63(6) . .
C37 K1 O1 Zn1 158.94(11) . .
C36 K1 O1 Zn1 -171.41(6) . .
C38 K1 O1 Zn1 121.31(7) . .
C35 K1 O1 Zn1 176.51(5) . .
C39 K1 O1 Zn1 130.14(6) . .
C34 K1 O1 Zn1 152.70(5) . .
C33 K1 O1 Zn1 98.64(6) . .
O1 Zn1 O2 C13 26.87(16) . .
O3 Zn1 O2 C13 -110.15(12) . .
O3 Zn1 O2 C13 163.40(12) 3_557 .
Zn1 Zn1 O2 C13 -155.99(11) 3_557 .
K1 Zn1 O2 C13 -171.19(15) 3_557 .
K1 Zn1 O2 C13 -88.0(2) . .
O1 Zn1 O2 K1 -161.93(6) . 3_557
O3 Zn1 O2 K1 61.04(6) . 3_557
O3 Zn1 O2 K1 -25.41(5) 3_557 3_557
Zn1 Zn1 O2 K1 15.20(5) 3_557 3_557
K1 Zn1 O2 K1 83.2(2) . 3_557
O2 Zn1 O3 C24 88.71(15) . .
O1 Zn1 O3 C24 -64.71(15) . .
O3 Zn1 O3 C24 -174.17(17) 3_557 .
Zn1 Zn1 O3 C24 -174.17(17) 3_557 .
K1 Zn1 O3 C24 129.22(14) 3_557 .
K1 Zn1 O3 C24 -85.85(14) . .
O2 Zn1 O3 Zn1 -97.12(6) . 3_557
O1 Zn1 O3 Zn1 109.46(5) . 3_557
O3 Zn1 O3 Zn1 0.0 3_557 3_557
K1 Zn1 O3 Zn1 -56.61(4) 3_557 3_557
K1 Zn1 O3 Zn1 88.33(5) . 3_557
O2 Zn1 O3 K1 174.56(4) . .
O1 Zn1 O3 K1 21.14(5) . .
O3 Zn1 O3 K1 -88.33(5) 3_557 .
Zn1 Zn1 O3 K1 -88.33(5) 3_557 .
K1 Zn1 O3 K1 -144.93(3) 3_557 .
O2 K1 O3 C24 -115.11(10) 3_557 .
O1 K1 O3 C24 113.81(10) . .
C23 K1 O3 C24 -26.09(10) . .
C37 K1 O3 C24 -46.05(11) . .
C36 K1 O3 C24 -48.99(16) . .
C38 K1 O3 C24 -22.42(11) . .
C35 K1 O3 C24 23.24(18) . .
C39 K1 O3 C24 4.80(11) . .
C34 K1 O3 C24 26.82(12) . .
C33 K1 O3 C24 42.91(9) . .
O2 K1 O3 Zn1 114.48(5) 3_557 .
O1 K1 O3 Zn1 -16.60(4) . .
C24 K1 O3 Zn1 -130.41(11) . .
C23 K1 O3 Zn1 -156.50(8) . .
C37 K1 O3 Zn1 -176.46(6) . .
C36 K1 O3 Zn1 -179.40(11) . .
C38 K1 O3 Zn1 -152.83(5) . .
C35 K1 O3 Zn1 -107.17(14) . .
C39 K1 O3 Zn1 -125.61(5) . .
C34 K1 O3 Zn1 -103.59(6) . .
C33 K1 O3 Zn1 -87.50(5) . .
O2 K1 O3 Zn1 17.35(4) 3_557 3_557
O1 K1 O3 Zn1 -113.74(5) . 3_557
C24 K1 O3 Zn1 132.46(10) . 3_557
C23 K1 O3 Zn1 106.37(7) . 3_557
C37 K1 O3 Zn1 86.41(7) . 3_557
C36 K1 O3 Zn1 83.46(13) . 3_557
C38 K1 O3 Zn1 110.04(5) . 3_557
C35 K1 O3 Zn1 155.69(13) . 3_557
C39 K1 O3 Zn1 137.26(5) . 3_557
C34 K1 O3 Zn1 159.28(6) . 3_557
C33 K1 O3 Zn1 175.37(6) . 3_557
Zn1 O1 C2 C1 15.8(2) . .
K1 O1 C2 C1 -123.61(18) . .
Zn1 O1 C2 C3 -164.51(12) . .
K1 O1 C2 C3 56.04(19) . .
C1 C2 C3 C4 88.5(2) . .
O1 C2 C3 C4 -91.1(2) . .
C1 C2 C3 C8 -90.7(2) . .
O1 C2 C3 C8 89.6(2) . .
C8 C3 C4 C5 3.3(3) . .
C2 C3 C4 C5 -175.89(17) . .
C8 C3 C4 C9 -175.55(17) . .
C2 C3 C4 C9 5.2(3) . .
C3 C4 C5 C6 -0.9(3) . .
C9 C4 C5 C6 178.01(18) . .
C4 C5 C6 C7 -1.6(3) . .
C4 C5 C6 C10 178.33(18) . .
C5 C6 C7 C8 1.7(3) . .
C10 C6 C7 C8 -178.21(18) . .
C6 C7 C8 C3 0.7(3) . .
C6 C7 C8 C11 -179.13(18) . .
C4 C3 C8 C7 -3.2(3) . .
C2 C3 C8 C7 176.01(16) . .
C4 C3 C8 C11 176.59(17) . .
C2 C3 C8 C11 -4.2(3) . .
Zn1 O2 C13 C12 15.1(3) . .
K1 O2 C13 C12 -151.04(17) 3_557 .
Zn1 O2 C13 C14 -165.77(12) . .
K1 O2 C13 C14 28.0(3) 3_557 .
C12 C13 C14 C15 98.0(2) . .
O2 C13 C14 C15 -81.1(2) . .
C12 C13 C14 C19 -80.4(2) . .
O2 C13 C14 C19 100.5(2) . .
C19 C14 C15 C16 1.3(3) . .
C13 C14 C15 C16 -177.11(17) . .
C19 C14 C15 C20 -179.38(18) . .
C13 C14 C15 C20 2.2(3) . .
C14 C15 C16 C17 -0.4(3) . .
C20 C15 C16 C17 -179.77(19) . .
C15 C16 C17 C18 -1.0(3) . .
C15 C16 C17 C21 179.24(19) . .
C16 C17 C18 C19 1.6(3) . .
C21 C17 C18 C19 -178.64(18) . .
C17 C18 C19 C14 -0.8(3) . .
C17 C18 C19 C22 178.55(18) . .
C15 C14 C19 C18 -0.7(3) . .
C13 C14 C19 C18 177.69(17) . .
C15 C14 C19 C22 179.99(18) . .
C13 C14 C19 C22 -1.6(3) . .
O2 K1 C23 C24 99.49(12) 3_557 .
O1 K1 C23 C24 -7.88(12) . .
O3 K1 C23 C24 27.32(10) . .
C37 K1 C23 C24 -166.82(12) . .
C36 K1 C23 C24 -161.74(11) . .
C38 K1 C23 C24 -149.37(13) . .
C35 K1 C23 C24 -135.83(11) . .
C39 K1 C23 C24 -126.30(12) . .
C34 K1 C23 C24 -119.04(11) . .
C33 K1 C23 C24 -62.90(11) . .
K1 C23 C24 O3 -56.31(15) . .
K1 C23 C24 C25 124.00(17) . .
Zn1 O3 C24 C23 150.02(15) . .
Zn1 O3 C24 C23 -22.2(3) 3_557 .
K1 O3 C24 C23 60.95(17) . .
Zn1 O3 C24 C25 -30.3(2) . .
Zn1 O3 C24 C25 157.52(12) 3_557 .
K1 O3 C24 C25 -119.34(14) . .
Zn1 O3 C24 K1 89.07(11) . .
Zn1 O3 C24 K1 -83.14(12) 3_557 .
O2 K1 C24 C23 -73.89(12) 3_557 .
O1 K1 C24 C23 171.92(12) . .
O3 K1 C24 C23 -131.00(16) . .
C37 K1 C24 C23 14.51(13) . .
C36 K1 C24 C23 24.83(15) . .
C38 K1 C24 C23 29.52(12) . .
C35 K1 C24 C23 59.78(14) . .
C39 K1 C24 C23 53.12(12) . .
C34 K1 C24 C23 68.48(12) . .
C33 K1 C24 C23 102.20(13) . .
O2 K1 C24 O3 57.11(9) 3_557 .
O1 K1 C24 O3 -57.08(9) . .
C23 K1 C24 O3 131.00(16) . .
C37 K1 C24 O3 145.51(9) . .
C36 K1 C24 O3 155.83(9) . .
C38 K1 C24 O3 160.53(9) . .
C35 K1 C24 O3 -169.22(9) . .
C39 K1 C24 O3 -175.87(9) . .
C34 K1 C24 O3 -160.52(8) . .
C33 K1 C24 O3 -126.80(11) . .
O2 K1 C24 C25 164.37(14) 3_557 .
O1 K1 C24 C25 50.18(13) . .
O3 K1 C24 C25 107.25(17) . .
C23 K1 C24 C25 -121.74(19) . .
C37 K1 C24 C25 -107.24(13) . .
C36 K1 C24 C25 -96.91(15) . .
C38 K1 C24 C25 -92.22(13) . .
C35 K1 C24 C25 -61.97(16) . .
C39 K1 C24 C25 -68.62(13) . .
C34 K1 C24 C25 -53.27(14) . .
C33 K1 C24 C25 -19.54(12) . .
C23 C24 C25 C30 -76.1(2) . .
O3 C24 C25 C30 104.18(19) . .
K1 C24 C25 C30 23.0(2) . .
C23 C24 C25 C26 102.7(2) . .
O3 C24 C25 C26 -77.0(2) . .
K1 C24 C25 C26 -158.24(12) . .
C30 C25 C26 C27 0.6(3) . .
C24 C25 C26 C27 -178.28(16) . .
C30 C25 C26 C31 178.83(17) . .
C24 C25 C26 C31 0.0(3) . .
C25 C26 C27 C28 1.5(3) . .
C31 C26 C27 C28 -176.75(17) . .
C26 C27 C28 C29 -2.2(3) . .
C26 C27 C28 C32 175.04(17) . .
C27 C28 C29 C30 0.8(3) . .
C32 C28 C29 C30 -176.45(17) . .
C28 C29 C30 C25 1.2(3) . .
C28 C29 C30 C33 -179.10(18) . .
C26 C25 C30 C29 -1.9(3) . .
C24 C25 C30 C29 176.90(16) . .
C26 C25 C30 C33 178.46(17) . .
C24 C25 C30 C33 -2.7(3) . .
C29 C30 C33 K1 165.69(13) . .
C25 C30 C33 K1 -14.7(2) . .
O2 K1 C33 C30 21.13(17) 3_557 .
O1 K1 C33 C30 -72.97(13) . .
O3 K1 C33 C30 -5.43(12) . .
C24 K1 C33 C30 16.09(12) . .
C23 K1 C33 C30 43.45(13) . .
C37 K1 C33 C30 127.41(13) . .
C36 K1 C33 C30 151.69(13) . .
C38 K1 C33 C30 121.06(14) . .
C35 K1 C33 C30 168.22(14) . .
C39 K1 C33 C30 138.01(15) . .
C34 K1 C33 C30 162.93(15) . .
O2 K1 C34 C35 -63.96(15) 3_557 .
O1 K1 C34 C35 114.59(12) . .
O3 K1 C34 C35 -177.04(11) . .
C24 K1 C34 C35 -164.72(12) . .
C23 K1 C34 C35 -141.40(12) . .
C37 K1 C34 C35 -62.18(13) . .
C36 K1 C34 C35 -29.50(12) . .
C38 K1 C34 C35 -94.41(14) . .
C39 K1 C34 C35 -123.06(19) . .
C33 K1 C34 C35 166.60(14) . .
O2 K1 C34 C39 59.11(15) 3_557 .
O1 K1 C34 C39 -122.35(12) . .
O3 K1 C34 C39 -53.97(14) . .
C24 K1 C34 C39 -41.66(13) . .
C23 K1 C34 C39 -18.34(13) . .
C37 K1 C34 C39 60.89(12) . .
C36 K1 C34 C39 93.56(14) . .
C38 K1 C34 C39 28.65(11) . .
C35 K1 C34 C39 123.06(19) . .
C33 K1 C34 C39 -70.33(13) . .
O2 K1 C34 C40 178.16(15) 3_557 .
O1 K1 C34 C40 -3.29(18) . .
O3 K1 C34 C40 65.08(18) . .
C24 K1 C34 C40 77.40(17) . .
C23 K1 C34 C40 100.72(17) . .
C37 K1 C34 C40 179.9(2) . .
C36 K1 C34 C40 -147.4(2) . .
C38 K1 C34 C40 147.7(2) . .
C35 K1 C34 C40 -117.9(2) . .
C39 K1 C34 C40 119.1(2) . .
C33 K1 C34 C40 48.72(16) . .
C39 C34 C35 C36 -1.0(3) . .
C40 C34 C35 C36 179.2(2) . .
K1 C34 C35 C36 66.66(18) . .
C39 C34 C35 K1 -67.62(16) . .
C40 C34 C35 K1 112.58(19) . .
O2 K1 C35 C36 10.15(15) 3_557 .
O1 K1 C35 C36 159.78(12) . .
O3 K1 C35 C36 -119.54(16) . .
C24 K1 C35 C36 -105.28(14) . .
C23 K1 C35 C36 -80.65(14) . .
C37 K1 C35 C36 -30.38(12) . .
C38 K1 C35 C36 -63.09(13) . .
C39 K1 C35 C36 -95.13(15) . .
C34 K1 C35 C36 -125.6(2) . .
C33 K1 C35 C36 -138.08(13) . .
O2 K1 C35 C34 135.80(12) 3_557 .
O1 K1 C35 C34 -74.57(13) . .
O3 K1 C35 C34 6.1(2) . .
C24 K1 C35 C34 20.36(16) . .
C23 K1 C35 C34 44.99(14) . .
C37 K1 C35 C34 95.27(14) . .
C36 K1 C35 C34 125.6(2) . .
C38 K1 C35 C34 62.56(12) . .
C39 K1 C35 C34 30.52(11) . .
C33 K1 C35 C34 -12.43(13) . .
C34 C35 C36 C37 0.0(3) . .
K1 C35 C36 C37 69.49(18) . .
C34 C35 C36 K1 -69.49(18) . .
O2 K1 C36 C37 64.17(13) 3_557 .
O1 K1 C36 C37 -151.73(12) . .
O3 K1 C36 C37 5.2(2) . .
C24 K1 C36 C37 -23.53(17) . .
C23 K1 C36 C37 -12.52(15) . .
C38 K1 C36 C37 -30.54(12) . .
C35 K1 C36 C37 -124.0(2) . .
C39 K1 C36 C37 -62.88(13) . .
C34 K1 C36 C37 -95.01(15) . .
C33 K1 C36 C37 -79.24(14) . .
O2 K1 C36 C35 -171.80(12) 3_557 .
O1 K1 C36 C35 -27.70(16) . .
O3 K1 C36 C35 129.20(14) . .
C24 K1 C36 C35 100.51(14) . .
C23 K1 C36 C35 111.52(13) . .
C37 K1 C36 C35 124.0(2) . .
C38 K1 C36 C35 93.50(14) . .
C39 K1 C36 C35 61.16(13) . .
C34 K1 C36 C35 29.03(12) . .
C33 K1 C36 C35 44.80(14) . .
C35 C36 C37 C38 0.7(3) . .
K1 C36 C37 C38 72.06(18) . .
C35 C36 C37 K1 -71.33(18) . .
O2 K1 C37 C38 117.59(13) 3_557 .
O1 K1 C37 C38 -69.20(19) . .
O3 K1 C37 C38 59.67(15) . .
C24 K1 C37 C38 39.66(14) . .
C23 K1 C37 C38 45.62(13) . .
C36 K1 C37 C38 -123.0(2) . .
C35 K1 C37 C38 -93.02(14) . .
C39 K1 C37 C38 -29.84(12) . .
C34 K1 C37 C38 -61.33(13) . .
C33 K1 C37 C38 -15.61(14) . .
O2 K1 C37 C36 -119.42(13) 3_557 .
O1 K1 C37 C36 53.8(2) . .
O3 K1 C37 C36 -177.34(11) . .
C24 K1 C37 C36 162.65(12) . .
C23 K1 C37 C36 168.61(13) . .
C38 K1 C37 C36 123.0(2) . .
C35 K1 C37 C36 29.97(12) . .
C39 K1 C37 C36 93.15(15) . .
C34 K1 C37 C36 61.66(13) . .
C33 K1 C37 C36 107.38(13) . .
C36 C37 C38 C39 -0.5(3) . .
K1 C37 C38 C39 70.44(17) . .
C36 C37 C38 K1 -70.91(18) . .
O2 K1 C38 C37 -65.86(13) 3_557 .
O1 K1 C38 C37 143.76(12) . .
O3 K1 C38 C37 -134.77(12) . .
C24 K1 C38 C37 -144.31(13) . .
C23 K1 C38 C37 -132.06(14) . .
C36 K1 C38 C37 30.91(12) . .
C35 K1 C38 C37 63.56(13) . .
C39 K1 C38 C37 124.1(2) . .
C34 K1 C38 C37 95.64(15) . .
C33 K1 C38 C37 164.51(14) . .
O2 K1 C38 C39 170.02(12) 3_557 .
O1 K1 C38 C39 19.64(16) . .
O3 K1 C38 C39 101.11(13) . .
C24 K1 C38 C39 91.57(13) . .
C23 K1 C38 C39 103.82(13) . .
C37 K1 C38 C39 -124.1(2) . .
C36 K1 C38 C39 -93.21(14) . .
C35 K1 C38 C39 -60.56(13) . .
C34 K1 C38 C39 -28.48(12) . .
C33 K1 C38 C39 40.39(13) . .
C37 C38 C39 C34 -0.5(3) . .
K1 C38 C39 C34 67.02(17) . .
C37 C38 C39 K1 -67.56(17) . .
C35 C34 C39 C38 1.2(3) . .
C40 C34 C39 C38 -178.97(19) . .
K1 C34 C39 C38 -65.31(17) . .
C35 C34 C39 K1 66.54(16) . .
C40 C34 C39 K1 -113.66(19) . .
O2 K1 C39 C38 -12.19(15) 3_557 .
O1 K1 C39 C38 -166.21(12) . .
O3 K1 C39 C38 -92.86(13) . .
C24 K1 C39 C38 -90.77(13) . .
C23 K1 C39 C38 -71.16(13) . .
C37 K1 C39 C38 30.30(12) . .
C36 K1 C39 C38 63.56(13) . .
C35 K1 C39 C38 96.28(14) . .
C34 K1 C39 C38 126.91(19) . .
C33 K1 C39 C38 -133.98(14) . .
O2 K1 C39 C34 -139.10(12) 3_557 .
O1 K1 C39 C34 66.88(13) . .
O3 K1 C39 C34 140.23(12) . .
C24 K1 C39 C34 142.32(12) . .
C23 K1 C39 C34 161.93(13) . .
C37 K1 C39 C34 -96.61(14) . .
C36 K1 C39 C34 -63.35(13) . .
C38 K1 C39 C34 -126.91(19) . .
C35 K1 C39 C34 -30.63(12) . .
C33 K1 C39 C34 99.11(13) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139103745
