#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:08:17 +0100 (vie 25 de mar de 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001715.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_7001715
loop_
_publ_author_name
'Yang, Peiju'
'Yang, Xiao-Juan'
'Yu, Jie'
'Liu, Yanyan'
'Zhang, Chunxi'
'Deng, Yu-Heng'
'Wu, Biao'
_publ_section_title
;
 Zinc compounds with or without Zn--Zn bond: Alkali metal reduction of
 LZnCl2 (L = α-diimine ligands)
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5773
_journal_paper_doi               10.1039/b904478g
_journal_year                    2009
_chemical_formula_sum            'C86 H128 K2 N6 O2 Zn2'
_chemical_formula_weight         1486.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.913(3)
_cell_length_b                   13.519(3)
_cell_length_c                   25.206(5)
_cell_measurement_reflns_used    1161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.33
_cell_volume                     4395.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.2296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24381
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                3005
_reflns_number_total             9022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904478g.txt
_cod_data_source_block           ZnK
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4395.0(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001715
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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.11978(4) 0.39459(4) 0.60885(2) 0.0455(2) Uani 1 1 d . . .
K1 K -0.08436(11) 0.32457(11) 0.74981(5) 0.0859(5) Uani 1 1 d . . .
N1 N -0.1850(3) 0.2818(3) 0.64251(16) 0.0481(11) Uani 1 1 d . . .
N2 N -0.1832(3) 0.4769(3) 0.66235(15) 0.0471(11) Uani 1 1 d . . .
N3 N -0.0302(3) 0.4074(3) 0.55373(15) 0.0482(11) Uani 1 1 d . . .
C1 C -0.2604(4) 0.3215(4) 0.67546(19) 0.0529(15) Uani 1 1 d . . .
H1A H -0.3217 0.2823 0.6832 0.063 Uiso 1 1 calc R . .
C2 C -0.2586(4) 0.4189(4) 0.68572(19) 0.0499(14) Uani 1 1 d . . .
H2A H -0.3160 0.4502 0.7034 0.060 Uiso 1 1 calc R . .
C3 C -0.2098(4) 0.1899(4) 0.6186(2) 0.0474(14) Uani 1 1 d . . .
C4 C -0.3002(5) 0.1787(4) 0.5848(2) 0.0565(15) Uani 1 1 d . . .
C5 C -0.3250(5) 0.0856(5) 0.5634(2) 0.0788(19) Uani 1 1 d . . .
H5A H -0.3849 0.0778 0.5418 0.095 Uiso 1 1 calc R . .
C6 C -0.2618(6) 0.0062(5) 0.5738(3) 0.083(2) Uani 1 1 d . . .
H6A H -0.2799 -0.0556 0.5601 0.099 Uiso 1 1 calc R . .
C7 C -0.1717(5) 0.0173(5) 0.6045(3) 0.0713(19) Uani 1 1 d . . .
H7A H -0.1280 -0.0367 0.6099 0.086 Uiso 1 1 calc R . .
C8 C -0.1444(4) 0.1074(5) 0.6275(2) 0.0569(15) Uani 1 1 d . . .
C9 C -0.3698(5) 0.2652(4) 0.5687(2) 0.0679(17) Uani 1 1 d . . .
H9A H -0.3456 0.3217 0.5904 0.081 Uiso 1 1 calc R . .
C10 C -0.4836(5) 0.2508(6) 0.5798(3) 0.130(3) Uani 1 1 d . . .
H10A H -0.4896 0.2333 0.6165 0.195 Uiso 1 1 calc R . .
H10B H -0.5122 0.1989 0.5576 0.195 Uiso 1 1 calc R . .
H10C H -0.5208 0.3111 0.5724 0.195 Uiso 1 1 calc R . .
C11 C -0.3555(5) 0.2942(5) 0.5106(3) 0.109(2) Uani 1 1 d . . .
H11A H -0.2834 0.3057 0.5055 0.163 Uiso 1 1 calc R . .
H11B H -0.3942 0.3534 0.5024 0.163 Uiso 1 1 calc R . .
H11C H -0.3801 0.2416 0.4877 0.163 Uiso 1 1 calc R . .
C12 C -0.0485(4) 0.1137(4) 0.6643(2) 0.0665(16) Uani 1 1 d . . .
H12A H -0.0319 0.1841 0.6684 0.080 Uiso 1 1 calc R . .
C13 C -0.0720(5) 0.0756(5) 0.7190(3) 0.120(3) Uani 1 1 d . . .
H13A H -0.1328 0.1080 0.7309 0.181 Uiso 1 1 calc R . .
H13B H -0.0143 0.0891 0.7434 0.181 Uiso 1 1 calc R . .
H13C H -0.0839 0.0055 0.7173 0.181 Uiso 1 1 calc R . .
C14 C 0.0470(5) 0.0643(5) 0.6447(3) 0.125(3) Uani 1 1 d . . .
H14A H 0.1035 0.0729 0.6705 0.187 Uiso 1 1 calc R . .
H14B H 0.0645 0.0935 0.6116 0.187 Uiso 1 1 calc R . .
H14C H 0.0337 -0.0050 0.6396 0.187 Uiso 1 1 calc R . .
C15 C -0.2019(4) 0.5810(4) 0.6633(2) 0.0493(14) Uani 1 1 d . . .
C16 C -0.1383(4) 0.6427(4) 0.6956(2) 0.0540(15) Uani 1 1 d . . .
C17 C -0.1581(5) 0.7435(5) 0.6966(2) 0.0725(19) Uani 1 1 d . . .
H17A H -0.1170 0.7840 0.7188 0.087 Uiso 1 1 calc R . .
C18 C -0.2354(6) 0.7841(5) 0.6662(3) 0.080(2) Uani 1 1 d . . .
H18A H -0.2454 0.8522 0.6665 0.096 Uiso 1 1 calc R . .
C19 C -0.2993(6) 0.7254(5) 0.6350(3) 0.082(2) Uani 1 1 d . . .
H19A H -0.3548 0.7538 0.6156 0.099 Uiso 1 1 calc R . .
C20 C -0.2828(5) 0.6232(4) 0.6315(2) 0.0592(16) Uani 1 1 d . . .
C21 C -0.0535(5) 0.5973(4) 0.7304(2) 0.0699(17) Uani 1 1 d . . .
H21A H -0.0270 0.5403 0.7113 0.084 Uiso 1 1 calc R . .
C22 C 0.0392(5) 0.6666(6) 0.7435(3) 0.124(3) Uani 1 1 d . . .
H22A H 0.0681 0.6884 0.7111 0.187 Uiso 1 1 calc R . .
H22B H 0.0912 0.6316 0.7646 0.187 Uiso 1 1 calc R . .
H22C H 0.0162 0.7228 0.7630 0.187 Uiso 1 1 calc R . .
C23 C -0.0972(5) 0.5584(4) 0.7815(2) 0.091(2) Uani 1 1 d . . .
H23A H -0.0424 0.5293 0.8033 0.137 Uiso 1 1 calc R . .
H23B H -0.1492 0.5094 0.7730 0.137 Uiso 1 1 calc R . .
H23C H -0.1275 0.6120 0.8003 0.137 Uiso 1 1 calc R . .
C24 C -0.3506(5) 0.5608(5) 0.5947(2) 0.0735(18) Uani 1 1 d . . .
H24A H -0.3236 0.4931 0.5970 0.088 Uiso 1 1 calc R . .
C25 C -0.4632(5) 0.5569(6) 0.6103(3) 0.117(3) Uani 1 1 d . . .
H25A H -0.4660 0.5322 0.6459 0.176 Uiso 1 1 calc R . .
H25B H -0.5019 0.5138 0.5864 0.176 Uiso 1 1 calc R . .
H25C H -0.4925 0.6221 0.6084 0.176 Uiso 1 1 calc R . .
C26 C -0.3434(5) 0.5948(5) 0.5362(2) 0.103(2) Uani 1 1 d . . .
H26A H -0.2721 0.5954 0.5271 0.154 Uiso 1 1 calc R . .
H26B H -0.3718 0.6601 0.5322 0.154 Uiso 1 1 calc R . .
H26C H -0.3817 0.5499 0.5132 0.154 Uiso 1 1 calc R . .
C27 C -0.0342(3) 0.4872(4) 0.51842(19) 0.0457(13) Uani 1 1 d . . .
H27A H -0.0915 0.5284 0.5205 0.055 Uiso 1 1 calc R . .
C28 C 0.0538(4) 0.3400(4) 0.5485(2) 0.0487(14) Uani 1 1 d . . .
C29 C 0.1424(4) 0.3507(4) 0.5830(2) 0.0612(17) Uani 1 1 d . . .
C30 C 0.2204(5) 0.2804(5) 0.5796(3) 0.088(2) Uani 1 1 d . . .
H30A H 0.2794 0.2849 0.6022 0.105 Uiso 1 1 calc R . .
C31 C 0.2120(5) 0.2054(5) 0.5440(3) 0.088(2) Uani 1 1 d . . .
H31A H 0.2651 0.1591 0.5431 0.105 Uiso 1 1 calc R . .
C32 C 0.1271(6) 0.1955(4) 0.5089(3) 0.080(2) Uani 1 1 d . . .
H32A H 0.1241 0.1446 0.4840 0.096 Uiso 1 1 calc R . .
C33 C 0.0464(5) 0.2626(4) 0.5114(2) 0.0596(16) Uani 1 1 d . . .
C34 C 0.1557(5) 0.4344(5) 0.6214(3) 0.080(2) Uani 1 1 d . . .
H34A H 0.0931 0.4751 0.6171 0.096 Uiso 1 1 calc R . .
C35 C 0.2445(7) 0.4991(7) 0.6090(3) 0.173(4) Uani 1 1 d . . .
H35A H 0.2492 0.5529 0.6338 0.259 Uiso 1 1 calc R . .
H35B H 0.2341 0.5248 0.5736 0.259 Uiso 1 1 calc R . .
H35C H 0.3076 0.4614 0.6115 0.259 Uiso 1 1 calc R . .
C36 C 0.1629(7) 0.4012(6) 0.6778(3) 0.169(4) Uani 1 1 d . . .
H36A H 0.1041 0.3605 0.6847 0.253 Uiso 1 1 calc R . .
H36B H 0.1639 0.4578 0.7007 0.253 Uiso 1 1 calc R . .
H36C H 0.2254 0.3637 0.6842 0.253 Uiso 1 1 calc R . .
C37 C -0.0478(5) 0.2517(5) 0.4728(2) 0.0740(18) Uani 1 1 d . . .
H37A H -0.0989 0.3015 0.4821 0.089 Uiso 1 1 calc R . .
C38 C -0.0977(5) 0.1516(5) 0.4766(3) 0.107(2) Uani 1 1 d . . .
H38A H -0.1163 0.1402 0.5125 0.160 Uiso 1 1 calc R . .
H38B H -0.0498 0.1015 0.4665 0.160 Uiso 1 1 calc R . .
H38C H -0.1588 0.1491 0.4534 0.160 Uiso 1 1 calc R . .
C39 C -0.0195(5) 0.2707(5) 0.4135(3) 0.105(2) Uani 1 1 d . . .
H39A H 0.0109 0.3352 0.4106 0.158 Uiso 1 1 calc R . .
H39B H -0.0813 0.2670 0.3907 0.158 Uiso 1 1 calc R . .
H39C H 0.0290 0.2216 0.4029 0.158 Uiso 1 1 calc R . .
C40 C 0.0559(9) 0.3870(11) 0.8766(6) 0.219(7) Uani 1 1 d . . .
H40A H 0.0655 0.3404 0.9056 0.263 Uiso 1 1 calc R . .
H40B H -0.0144 0.4124 0.8760 0.263 Uiso 1 1 calc R . .
C41 C 0.1327(10) 0.4685(9) 0.8815(6) 0.320(10) Uani 1 1 d . . .
H41A H 0.1240 0.5037 0.9140 0.481 Uiso 1 1 calc R . .
H41B H 0.1223 0.5130 0.8520 0.481 Uiso 1 1 calc R . .
H41C H 0.2015 0.4416 0.8815 0.481 Uiso 1 1 calc R . .
C42 C 0.1720(10) 0.2899(10) 0.8277(6) 0.235(7) Uani 1 1 d D . .
H42A H 0.2278 0.3347 0.8196 0.282 Uiso 1 1 calc R . .
H42B H 0.1873 0.2621 0.8627 0.282 Uiso 1 1 calc R . .
C43 C 0.1645(10) 0.2090(10) 0.7874(5) 0.250(7) Uani 1 1 d D . .
H43A H 0.2273 0.1708 0.7893 0.375 Uiso 1 1 calc R . .
H43B H 0.1545 0.2371 0.7526 0.375 Uiso 1 1 calc R . .
H43C H 0.1068 0.1669 0.7945 0.375 Uiso 1 1 calc R . .
O1 O 0.0773(6) 0.3422(6) 0.8274(3) 0.152(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 133.96(17) . . ?
N3 Zn1 N2 139.27(17) . . ?
N1 Zn1 N2 86.62(17) . . ?
N3 Zn1 K1 133.82(13) . . ?
N1 Zn1 K1 54.34(13) . . ?
N2 Zn1 K1 61.21(12) . . ?
O1 K1 C1 174.5(2) . . ?
O1 K1 C2 148.9(2) . . ?
C1 K1 C2 26.36(12) . . ?
O1 K1 N1 157.17(19) . . ?
C1 K1 N1 27.78(11) . . ?
C2 K1 N1 46.64(12) . . ?
O1 K1 N2 132.67(18) . . ?
C1 K1 N2 44.91(13) . . ?
C2 K1 N2 25.66(10) . . ?
N1 K1 N2 50.86(10) . . ?
O1 K1 C23 78.0(2) . . ?
C1 K1 C23 97.21(16) . . ?
C2 K1 C23 70.95(15) . . ?
N1 K1 C23 112.45(14) . . ?
N2 K1 C23 61.77(13) . . ?
O1 K1 C18 95.3(2) . 2_446 ?
C1 K1 C18 81.61(19) . 2_446 ?
C2 K1 C18 83.13(19) . 2_446 ?
N1 K1 C18 105.11(18) . 2_446 ?
N2 K1 C18 106.17(17) . 2_446 ?
C23 K1 C18 87.58(16) . 2_446 ?
O1 K1 Zn1 134.81(17) . . ?
C1 K1 Zn1 47.01(10) . . ?
C2 K1 Zn1 46.74(10) . . ?
N1 K1 Zn1 31.98(7) . . ?
N2 K1 Zn1 32.06(7) . . ?
C23 K1 Zn1 88.94(11) . . ?
C18 K1 Zn1 127.51(17) 2_446 . ?
C3 N1 C1 115.8(4) . . ?
C3 N1 Zn1 126.5(3) . . ?
C1 N1 Zn1 106.4(3) . . ?
C3 N1 K1 129.4(3) . . ?
C1 N1 K1 71.2(3) . . ?
Zn1 N1 K1 93.68(15) . . ?
C2 N2 C15 115.0(4) . . ?
C2 N2 Zn1 107.0(3) . . ?
C15 N2 Zn1 130.5(3) . . ?
C2 N2 K1 67.4(3) . . ?
C15 N2 K1 132.6(3) . . ?
Zn1 N2 K1 86.73(14) . . ?
C27 N3 C28 116.0(4) . . ?
C27 N3 Zn1 122.9(3) . . ?
C28 N3 Zn1 120.8(3) . . ?
C2 C1 N1 118.6(5) . . ?
C2 C1 K1 81.6(3) . . ?
N1 C1 K1 81.0(3) . . ?
C2 C1 H1A 119.9 . . ?
N1 C1 H1A 119.9 . . ?
K1 C1 H1A 119.9 . . ?
C1 C2 N2 118.3(5) . . ?
C1 C2 K1 72.0(3) . . ?
N2 C2 K1 86.9(3) . . ?
C1 C2 H2A 120.3 . . ?
N2 C2 H2A 120.3 . . ?
K1 C2 H2A 120.3 . . ?
C8 C3 N1 120.5(5) . . ?
C8 C3 C4 118.6(5) . . ?
N1 C3 C4 120.9(5) . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 C9 117.9(6) . . ?
C3 C4 C9 122.5(5) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.2(6) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 C3 119.4(6) . . ?
C7 C8 C12 119.3(6) . . ?
C3 C8 C12 121.2(5) . . ?
C4 C9 C10 114.6(5) . . ?
C4 C9 C11 110.8(5) . . ?
C10 C9 C11 111.8(5) . . ?
C4 C9 H9A 106.4 . . ?
C10 C9 H9A 106.4 . . ?
C11 C9 H9A 106.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C8 115.7(5) . . ?
C14 C12 C13 110.5(6) . . ?
C8 C12 C13 110.1(5) . . ?
C14 C12 H12A 106.7 . . ?
C8 C12 H12A 106.7 . . ?
C13 C12 H12A 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.1(5) . . ?
C16 C15 N2 120.1(5) . . ?
C20 C15 N2 120.8(5) . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 C21 121.4(6) . . ?
C15 C16 C21 119.1(5) . . ?
C18 C17 C16 121.5(7) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 K1 103.4(4) . 2_456 ?
C19 C18 K1 92.4(4) . 2_456 ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
K1 C18 H18A 74.1 2_456 . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C15 118.4(6) . . ?
C19 C20 C24 120.4(6) . . ?
C15 C20 C24 121.2(5) . . ?
C16 C21 C23 110.2(5) . . ?
C16 C21 C22 114.4(5) . . ?
C23 C21 C22 110.1(5) . . ?
C16 C21 H21A 107.3 . . ?
C23 C21 H21A 107.3 . . ?
C22 C21 H21A 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 K1 95.9(4) . . ?
C21 C23 H23A 109.5 . . ?
K1 C23 H23A 72.5 . . ?
C21 C23 H23B 109.5 . . ?
K1 C23 H23B 47.2 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
K1 C23 H23C 151.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 113.2(5) . . ?
C20 C24 C26 111.1(5) . . ?
C25 C24 C26 111.0(5) . . ?
C20 C24 H24A 107.1 . . ?
C25 C24 H24A 107.1 . . ?
C26 C24 H24A 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C27 N3 128.9(6) 3_566 . ?
C27 C27 H27A 115.5 3_566 . ?
N3 C27 H27A 115.5 . . ?
C33 C28 C29 121.0(5) . . ?
C33 C28 N3 120.7(5) . . ?
C29 C28 N3 118.3(5) . . ?
C30 C29 C28 117.4(6) . . ?
C30 C29 C34 119.8(6) . . ?
C28 C29 C34 122.8(5) . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 122.2(7) . . ?
C30 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C31 C32 C33 118.9(6) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C32 C33 C28 119.5(6) . . ?
C32 C33 C37 119.0(6) . . ?
C28 C33 C37 121.5(5) . . ?
C36 C34 C35 111.4(7) . . ?
C36 C34 C29 112.9(6) . . ?
C35 C34 C29 112.1(6) . . ?
C36 C34 H34A 106.7 . . ?
C35 C34 H34A 106.7 . . ?
C29 C34 H34A 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 112.1(5) . . ?
C38 C37 C39 109.1(5) . . ?
C33 C37 C39 112.0(5) . . ?
C38 C37 H37A 107.8 . . ?
C33 C37 H37A 107.8 . . ?
C39 C37 H37A 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 103.4(13) . . ?
O1 C40 H40A 111.1 . . ?
C41 C40 H40A 111.1 . . ?
O1 C40 H40B 111.1 . . ?
C41 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 O1 109.5(11) . . ?
C43 C42 H42A 109.8 . . ?
O1 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
O1 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 O1 C42 114.4(10) . . ?
C40 O1 K1 118.4(7) . . ?
C42 O1 K1 125.3(7) . . ?
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 N3 1.859(4) . ?
Zn1 N1 1.955(4) . ?
Zn1 N2 1.959(4) . ?
Zn1 K1 3.6836(17) . ?
K1 O1 2.799(7) . ?
K1 C1 2.875(5) . ?
K1 C2 2.990(5) . ?
K1 N1 2.999(4) . ?
K1 N2 3.234(4) . ?
K1 C23 3.267(6) . ?
K1 C18 3.267(6) 2_446 ?
N1 C3 1.411(6) . ?
N1 C1 1.415(6) . ?
N2 C2 1.402(6) . ?
N2 C15 1.428(6) . ?
N3 C27 1.398(5) . ?
N3 C28 1.428(6) . ?
C1 C2 1.342(6) . ?
C1 H1A 0.9800 . ?
C2 H2A 0.9800 . ?
C3 C8 1.410(7) . ?
C3 C4 1.419(7) . ?
C4 C5 1.400(7) . ?
C4 C9 1.519(7) . ?
C5 C6 1.366(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.373(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.387(7) . ?
C7 H7A 0.9300 . ?
C8 C12 1.514(7) . ?
C9 C10 1.522(8) . ?
C9 C11 1.535(7) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.506(7) . ?
C12 C13 1.517(7) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.402(7) . ?
C15 C20 1.407(7) . ?
C16 C17 1.387(7) . ?
C16 C21 1.501(7) . ?
C17 C18 1.345(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.367(8) . ?
C18 K1 3.267(6) 2_456 ?
C18 H18A 0.9300 . ?
C19 C20 1.401(7) . ?
C19 H19A 0.9300 . ?
C20 C24 1.504(7) . ?
C21 C23 1.524(7) . ?
C21 C22 1.543(8) . ?
C21 H21A 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.525(8) . ?
C24 C26 1.551(7) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C27 1.357(8) 3_566 ?
C27 H27A 0.9300 . ?
C28 C33 1.404(7) . ?
C28 C29 1.411(7) . ?
C29 C30 1.392(8) . ?
C29 C34 1.491(8) . ?
C30 C31 1.356(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.385(7) . ?
C32 H32A 0.9300 . ?
C33 C37 1.527(8) . ?
C34 C36 1.489(8) . ?
C34 C35 1.488(8) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.505(7) . ?
C37 C39 1.577(7) . ?
C37 H37A 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 O1 1.420(15) . ?
C40 C41 1.484(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.493(8) . ?
C42 O1 1.412(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
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
N3 Zn1 K1 O1 29.8(3) . . . . ?
N1 Zn1 K1 O1 149.5(3) . . . . ?
N2 Zn1 K1 O1 -102.3(3) . . . . ?
N3 Zn1 K1 C1 -157.5(2) . . . . ?
N1 Zn1 K1 C1 -37.75(19) . . . . ?
N2 Zn1 K1 C1 70.4(2) . . . . ?
N3 Zn1 K1 C2 166.1(2) . . . . ?
N1 Zn1 K1 C2 -74.16(19) . . . . ?
N2 Zn1 K1 C2 33.98(17) . . . . ?
N3 Zn1 K1 N1 -119.7(2) . . . . ?
N2 Zn1 K1 N1 108.1(2) . . . . ?
N3 Zn1 K1 N2 132.2(2) . . . . ?
N1 Zn1 K1 N2 -108.1(2) . . . . ?
N3 Zn1 K1 C23 101.7(2) . . . . ?
N1 Zn1 K1 C23 -138.63(19) . . . . ?
N2 Zn1 K1 C23 -30.49(18) . . . . ?
N3 Zn1 K1 C18 -172.2(2) . . . 2_446 ?
N1 Zn1 K1 C18 -52.5(2) . . . 2_446 ?
N2 Zn1 K1 C18 55.6(2) . . . 2_446 ?
N3 Zn1 N1 C3 -27.5(5) . . . . ?
N2 Zn1 N1 C3 156.5(4) . . . . ?
K1 Zn1 N1 C3 -146.9(5) . . . . ?
N3 Zn1 N1 C1 -169.0(3) . . . . ?
N2 Zn1 N1 C1 15.0(3) . . . . ?
K1 Zn1 N1 C1 71.5(3) . . . . ?
N3 Zn1 N1 K1 119.5(2) . . . . ?
N2 Zn1 N1 K1 -56.54(14) . . . . ?
O1 K1 N1 C3 77.4(6) . . . . ?
C1 K1 N1 C3 -108.4(5) . . . . ?
C2 K1 N1 C3 -140.1(4) . . . . ?
N2 K1 N1 C3 -174.0(4) . . . . ?
C23 K1 N1 C3 -168.9(4) . . . . ?
C18 K1 N1 C3 -75.2(4) 2_446 . . . ?
Zn1 K1 N1 C3 145.4(4) . . . . ?
O1 K1 N1 C1 -174.1(5) . . . . ?
C2 K1 N1 C1 -31.6(3) . . . . ?
N2 K1 N1 C1 -65.5(3) . . . . ?
C23 K1 N1 C1 -60.5(3) . . . . ?
C18 K1 N1 C1 33.2(3) 2_446 . . . ?
Zn1 K1 N1 C1 -106.1(3) . . . . ?
O1 K1 N1 Zn1 -68.0(5) . . . . ?
C1 K1 N1 Zn1 106.1(3) . . . . ?
C2 K1 N1 Zn1 74.49(18) . . . . ?
N2 K1 N1 Zn1 40.57(12) . . . . ?
C23 K1 N1 Zn1 45.6(2) . . . . ?
C18 K1 N1 Zn1 139.32(16) 2_446 . . . ?
N3 Zn1 N2 C2 169.9(3) . . . . ?
N1 Zn1 N2 C2 -14.5(3) . . . . ?
K1 Zn1 N2 C2 -65.2(3) . . . . ?
N3 Zn1 N2 C15 22.5(6) . . . . ?
N1 Zn1 N2 C15 -161.9(5) . . . . ?
K1 Zn1 N2 C15 147.4(5) . . . . ?
N3 Zn1 N2 K1 -124.9(2) . . . . ?
N1 Zn1 N2 K1 50.66(14) . . . . ?
O1 K1 N2 C2 -140.5(3) . . . . ?
C1 K1 N2 C2 32.6(3) . . . . ?
N1 K1 N2 C2 69.5(3) . . . . ?
C23 K1 N2 C2 -105.2(3) . . . . ?
C18 K1 N2 C2 -27.0(3) 2_446 . . . ?
Zn1 K1 N2 C2 110.0(3) . . . . ?
O1 K1 N2 C15 -36.7(5) . . . . ?
C1 K1 N2 C15 136.4(4) . . . . ?
C2 K1 N2 C15 103.8(5) . . . . ?
N1 K1 N2 C15 173.3(4) . . . . ?
C23 K1 N2 C15 -1.3(4) . . . . ?
C18 K1 N2 C15 76.8(4) 2_446 . . . ?
Zn1 K1 N2 C15 -146.2(5) . . . . ?
O1 K1 N2 Zn1 109.5(3) . . . . ?
C1 K1 N2 Zn1 -77.41(19) . . . . ?
C2 K1 N2 Zn1 -110.0(3) . . . . ?
N1 K1 N2 Zn1 -40.47(13) . . . . ?
C23 K1 N2 Zn1 144.8(2) . . . . ?
C18 K1 N2 Zn1 -137.01(17) 2_446 . . . ?
N1 Zn1 N3 C27 145.4(4) . . . . ?
N2 Zn1 N3 C27 -40.7(5) . . . . ?
K1 Zn1 N3 C27 -135.9(3) . . . . ?
N1 Zn1 N3 C28 -40.7(5) . . . . ?
N2 Zn1 N3 C28 133.1(4) . . . . ?
K1 Zn1 N3 C28 37.9(5) . . . . ?
C3 N1 C1 C2 -159.3(5) . . . . ?
Zn1 N1 C1 C2 -13.0(6) . . . . ?
K1 N1 C1 C2 75.3(5) . . . . ?
C3 N1 C1 K1 125.4(4) . . . . ?
Zn1 N1 C1 K1 -88.3(2) . . . . ?
O1 K1 C1 C2 35(2) . . . . ?
N1 K1 C1 C2 -120.9(4) . . . . ?
N2 K1 C1 C2 -31.7(3) . . . . ?
C23 K1 C1 C2 5.0(3) . . . . ?
C18 K1 C1 C2 91.5(3) 2_446 . . . ?
Zn1 K1 C1 C2 -76.8(3) . . . . ?
O1 K1 C1 N1 155.8(19) . . . . ?
C2 K1 C1 N1 120.9(4) . . . . ?
N2 K1 C1 N1 89.2(3) . . . . ?
C23 K1 C1 N1 125.8(3) . . . . ?
C18 K1 C1 N1 -147.7(3) 2_446 . . . ?
Zn1 K1 C1 N1 44.1(2) . . . . ?
N1 C1 C2 N2 1.3(7) . . . . ?
K1 C1 C2 N2 76.2(4) . . . . ?
N1 C1 C2 K1 -74.9(4) . . . . ?
C15 N2 C2 C1 164.4(5) . . . . ?
Zn1 N2 C2 C1 11.3(6) . . . . ?
K1 N2 C2 C1 -67.7(4) . . . . ?
C15 N2 C2 K1 -128.0(4) . . . . ?
Zn1 N2 C2 K1 78.9(2) . . . . ?
O1 K1 C2 C1 -173.8(4) . . . . ?
N1 K1 C2 C1 33.4(3) . . . . ?
N2 K1 C2 C1 121.1(4) . . . . ?
C23 K1 C2 C1 -174.8(3) . . . . ?
C18 K1 C2 C1 -85.0(3) 2_446 . . . ?
Zn1 K1 C2 C1 77.9(3) . . . . ?
O1 K1 C2 N2 65.0(5) . . . . ?
C1 K1 C2 N2 -121.1(4) . . . . ?
N1 K1 C2 N2 -87.7(3) . . . . ?
C23 K1 C2 N2 64.1(3) . . . . ?
C18 K1 C2 N2 153.9(3) 2_446 . . . ?
Zn1 K1 C2 N2 -43.2(2) . . . . ?
C1 N1 C3 C8 -121.8(5) . . . . ?
Zn1 N1 C3 C8 99.7(5) . . . . ?
K1 N1 C3 C8 -35.6(6) . . . . ?
C1 N1 C3 C4 58.8(6) . . . . ?
Zn1 N1 C3 C4 -79.7(5) . . . . ?
K1 N1 C3 C4 145.0(4) . . . . ?
C8 C3 C4 C5 3.1(7) . . . . ?
N1 C3 C4 C5 -177.5(4) . . . . ?
C8 C3 C4 C9 -174.1(5) . . . . ?
N1 C3 C4 C9 5.3(7) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C9 C4 C5 C6 176.0(5) . . . . ?
C4 C5 C6 C7 -1.7(9) . . . . ?
C5 C6 C7 C8 2.8(9) . . . . ?
C6 C7 C8 C3 -0.9(8) . . . . ?
C6 C7 C8 C12 175.3(5) . . . . ?
N1 C3 C8 C7 178.6(4) . . . . ?
C4 C3 C8 C7 -2.0(7) . . . . ?
N1 C3 C8 C12 2.4(7) . . . . ?
C4 C3 C8 C12 -178.2(4) . . . . ?
C5 C4 C9 C10 56.5(7) . . . . ?
C3 C4 C9 C10 -126.2(6) . . . . ?
C5 C4 C9 C11 -71.0(7) . . . . ?
C3 C4 C9 C11 106.2(6) . . . . ?
C7 C8 C12 C14 46.3(7) . . . . ?
C3 C8 C12 C14 -137.5(6) . . . . ?
C7 C8 C12 C13 -79.8(7) . . . . ?
C3 C8 C12 C13 96.4(6) . . . . ?
C2 N2 C15 C16 110.6(5) . . . . ?
Zn1 N2 C15 C16 -104.0(5) . . . . ?
K1 N2 C15 C16 29.1(6) . . . . ?
C2 N2 C15 C20 -70.4(6) . . . . ?
Zn1 N2 C15 C20 75.0(6) . . . . ?
K1 N2 C15 C20 -151.9(4) . . . . ?
C20 C15 C16 C17 1.7(7) . . . . ?
N2 C15 C16 C17 -179.3(4) . . . . ?
C20 C15 C16 C21 178.7(5) . . . . ?
N2 C15 C16 C21 -2.3(7) . . . . ?
C15 C16 C17 C18 -1.7(9) . . . . ?
C21 C16 C17 C18 -178.6(6) . . . . ?
C16 C17 C18 C19 2.6(10) . . . . ?
C16 C17 C18 K1 103.4(5) . . . 2_456 ?
C17 C18 C19 C20 -3.4(10) . . . . ?
K1 C18 C19 C20 -110.5(5) 2_456 . . . ?
C18 C19 C20 C15 3.3(9) . . . . ?
C18 C19 C20 C24 -176.8(6) . . . . ?
C16 C15 C20 C19 -2.5(7) . . . . ?
N2 C15 C20 C19 178.6(4) . . . . ?
C16 C15 C20 C24 177.7(5) . . . . ?
N2 C15 C20 C24 -1.3(7) . . . . ?
C17 C16 C21 C23 94.9(6) . . . . ?
C15 C16 C21 C23 -82.1(6) . . . . ?
C17 C16 C21 C22 -29.8(8) . . . . ?
C15 C16 C21 C22 153.2(5) . . . . ?
C16 C21 C23 K1 106.3(4) . . . . ?
C22 C21 C23 K1 -126.6(4) . . . . ?
O1 K1 C23 C21 107.2(4) . . . . ?
C1 K1 C23 C21 -75.6(4) . . . . ?
C2 K1 C23 C21 -73.3(4) . . . . ?
N1 K1 C23 C21 -51.5(4) . . . . ?
N2 K1 C23 C21 -47.1(3) . . . . ?
C18 K1 C23 C21 -156.9(4) 2_446 . . . ?
Zn1 K1 C23 C21 -29.3(4) . . . . ?
C19 C20 C24 C25 -65.4(7) . . . . ?
C15 C20 C24 C25 114.5(6) . . . . ?
C19 C20 C24 C26 60.2(7) . . . . ?
C15 C20 C24 C26 -119.9(6) . . . . ?
C28 N3 C27 C27 -4.1(9) . . . 3_566 ?
Zn1 N3 C27 C27 170.0(6) . . . 3_566 ?
C27 N3 C28 C33 -84.6(6) . . . . ?
Zn1 N3 C28 C33 101.2(5) . . . . ?
C27 N3 C28 C29 97.9(5) . . . . ?
Zn1 N3 C28 C29 -76.3(5) . . . . ?
C33 C28 C29 C30 -1.6(8) . . . . ?
N3 C28 C29 C30 175.9(5) . . . . ?
C33 C28 C29 C34 177.1(5) . . . . ?
N3 C28 C29 C34 -5.5(8) . . . . ?
C28 C29 C30 C31 0.9(9) . . . . ?
C34 C29 C30 C31 -177.8(6) . . . . ?
C29 C30 C31 C32 0.9(10) . . . . ?
C30 C31 C32 C33 -2.1(10) . . . . ?
C31 C32 C33 C28 1.3(9) . . . . ?
C31 C32 C33 C37 -179.8(6) . . . . ?
C29 C28 C33 C32 0.5(8) . . . . ?
N3 C28 C33 C32 -176.9(5) . . . . ?
C29 C28 C33 C37 -178.3(5) . . . . ?
N3 C28 C33 C37 4.3(7) . . . . ?
C30 C29 C34 C36 -63.9(8) . . . . ?
C28 C29 C34 C36 117.5(7) . . . . ?
C30 C29 C34 C35 62.9(8) . . . . ?
C28 C29 C34 C35 -115.7(7) . . . . ?
C32 C33 C37 C38 56.8(7) . . . . ?
C28 C33 C37 C38 -124.4(5) . . . . ?
C32 C33 C37 C39 -66.2(7) . . . . ?
C28 C33 C37 C39 112.6(6) . . . . ?
C41 C40 O1 C42 70.2(12) . . . . ?
C41 C40 O1 K1 -124.4(7) . . . . ?
C43 C42 O1 C40 152.3(13) . . . . ?
C43 C42 O1 K1 -11.9(17) . . . . ?
C1 K1 O1 C40 21(3) . . . . ?
C2 K1 O1 C40 50.1(10) . . . . ?
N1 K1 O1 C40 171.0(6) . . . . ?
N2 K1 O1 C40 82.3(9) . . . . ?
C23 K1 O1 C40 50.9(8) . . . . ?
C18 K1 O1 C40 -35.4(8) 2_446 . . . ?
Zn1 K1 O1 C40 127.2(8) . . . . ?
C1 K1 O1 C42 -175.8(18) . . . . ?
C2 K1 O1 C42 -146.3(9) . . . . ?
N1 K1 O1 C42 -25.4(12) . . . . ?
N2 K1 O1 C42 -114.0(9) . . . . ?
C23 K1 O1 C42 -145.4(10) . . . . ?
C18 K1 O1 C42 128.2(9) 2_446 . . . ?
Zn1 K1 O1 C42 -69.2(10) . . . . ?
