#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320197.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_4320197
loop_
_publ_author_name
'Cora E. MacBeth'
'Brian S. Hammes'
'Victor G. Young,'
'A. S. Borovik'
_publ_section_title
;
 Hydrogen-Bonding Cavities about Metal Ions: Synthesis, Structure, and
 Physical Properties for a Series of Monomeric M-OH Complexes Derived from
 Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4733
_journal_page_last               4741
_journal_paper_doi               10.1021/ic010250w
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Prof. A. Borovik - University of Kansas'
_chemical_formula_sum            'C74 H158 K4 N22 O16 Zn2'
_chemical_formula_weight         1899.36
_chemical_name_common            00082a
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.675(2)
_cell_length_b                   11.5035(8)
_cell_length_c                   30.727(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10400.7(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24772
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   'SADABS (Shelsrick, 1996)'
_exptl_crystal_colour            light-ellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         18382
_refine_ls_number_restraints     641
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1253
_refine_ls_wR_factor_obs         0.1160
_reflns_number_observed          13174
_reflns_number_total             18382
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010250w_3.cif
_cod_data_source_block           00082a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320197
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1A Zn 0.41685(2) -0.24258(6) 0.63297(2) 0.03681(13) Uani 1 d . .
O1A O 0.47186(10) -0.2496(3) 0.60877(11) 0.0440(8) Uani 1 d . .
H1A H 0.4884(9) -0.3059(26) 0.6207(13) 0.066 Uiso 1 calc R .
N1A N 0.35580(13) -0.2348(3) 0.66103(13) 0.0436(9) Uani 1 d . .
C1A C 0.3184(2) -0.1863(5) 0.6247(2) 0.0611(14) Uani 1 d . .
H1AB H 0.3209(2) -0.1005(5) 0.6248(2) 0.073 Uiso 1 calc R .
H1AC H 0.2890(2) -0.2065(5) 0.6303(2) 0.073 Uiso 1 calc R .
C2A C 0.3193(2) -0.2334(5) 0.5787(2) 0.0592(14) Uani 1 d . .
H2AA H 0.3102(2) -0.3162(5) 0.5760(2) 0.071 Uiso 1 calc R .
H2AB H 0.2976(2) -0.1896(5) 0.5542(2) 0.071 Uiso 1 calc R .
N2A N 0.36537(12) -0.2217(3) 0.57409(13) 0.0462(10) Uani 1 d . .
C3A C 0.3665(2) -0.2080(4) 0.5316(2) 0.0470(12) Uani 1 d . .
O2A O 0.33216(11) -0.2028(3) 0.49706(11) 0.0587(9) Uani 1 d . .
N3A N 0.4090(2) -0.1934(6) 0.5263(2) 0.095(2) Uani 1 d . .
H3A H 0.4320(2) -0.1968(6) 0.5510(2) 0.114 Uiso 1 calc R .
C4A C 0.4200(2) -0.1726(7) 0.4837(2) 0.084(2) Uani 1 d . .
C5A C 0.4023(4) -0.2670(8) 0.4490(4) 0.140(4) Uani 1 d . .
H5AA H 0.4183(4) -0.3399(8) 0.4597(4) 0.210 Uiso 1 d R .
H5AB H 0.4074(4) -0.2448(8) 0.4201(4) 0.210 Uiso 1 d R .
H5AC H 0.3696(4) -0.2777(8) 0.4448(4) 0.210 Uiso 1 d R .
C6A C 0.4717(2) -0.1707(11) 0.4959(2) 0.192(6) Uani 1 d . .
H6AA H 0.4833(2) -0.2499(11) 0.5031(2) 0.288 Uiso 1 d R .
H6AB H 0.4837(2) -0.1204(11) 0.5222(2) 0.288 Uiso 1 d R .
H6AC H 0.4812(2) -0.1411(11) 0.4701(2) 0.288 Uiso 1 d R .
C7A C 0.4014(3) -0.0565(7) 0.4641(2) 0.113(3) Uani 1 d . .
H7AA H 0.4122(3) 0.0041(7) 0.4871(2) 0.170 Uiso 1 d R .
H7AB H 0.3681(3) -0.0586(7) 0.4552(2) 0.170 Uiso 1 d R .
H7AC H 0.4119(3) -0.0393(7) 0.4375(2) 0.170 Uiso 1 d R .
C8A C 0.3685(2) -0.1562(4) 0.7005(2) 0.0538(13) Uani 1 d . .
H8AA H 0.3859(2) -0.1999(4) 0.7276(2) 0.065 Uiso 1 calc R .
H8AB H 0.3407(2) -0.1256(4) 0.7067(2) 0.065 Uiso 1 calc R .
C9A C 0.3969(2) -0.0561(4) 0.6917(2) 0.0493(12) Uani 1 d . .
H9AA H 0.3778(2) -0.0044(4) 0.6682(2) 0.059 Uiso 1 calc R .
H9AB H 0.4087(2) -0.0102(4) 0.7199(2) 0.059 Uiso 1 calc R .
N4A N 0.43474(12) -0.0999(3) 0.67666(12) 0.0386(8) Uani 1 d . .
C10A C 0.4711(2) -0.0308(4) 0.68507(15) 0.0413(11) Uani 1 d . .
O3A O 0.47388(11) 0.0694(3) 0.70204(11) 0.0537(8) Uani 1 d . .
N5A N 0.50907(12) -0.0804(3) 0.67533(13) 0.0451(9) Uani 1 d . .
H5A H 0.50869(12) -0.1558(3) 0.67038(13) 0.054 Uiso 1 calc R .
C11A C 0.5490(2) -0.0156(4) 0.6729(2) 0.0524(12) Uani 1 d . .
C12A C 0.5745(2) 0.0329(5) 0.7189(2) 0.074(2) Uani 1 d . .
H12A H 0.5812(2) -0.0300(5) 0.7413(2) 0.111 Uiso 1 d R .
H12B H 0.5558(2) 0.0920(5) 0.7280(2) 0.111 Uiso 1 d R .
H12C H 0.6030(2) 0.0680(5) 0.7170(2) 0.111 Uiso 1 d R .
C13A C 0.5791(2) -0.1030(5) 0.6570(2) 0.070(2) Uani 1 d . .
H13A H 0.5625(2) -0.1336(5) 0.6272(2) 0.105 Uiso 1 d R .
H13B H 0.5871(2) -0.1671(5) 0.6789(2) 0.105 Uiso 1 d R .
H13C H 0.6068(2) -0.0641(5) 0.6549(2) 0.105 Uiso 1 d R .
C14A C 0.5360(2) 0.0830(5) 0.6385(2) 0.079(2) Uani 1 d . .
H14A H 0.5180(2) 0.0520(5) 0.6093(2) 0.118 Uiso 1 d R .
H14B H 0.5637(2) 0.1195(5) 0.6348(2) 0.118 Uiso 1 d R .
H14C H 0.5182(2) 0.1411(5) 0.6493(2) 0.118 Uiso 1 d R .
C15A C 0.3483(2) -0.3546(5) 0.6724(2) 0.0629(14) Uani 1 d . .
H15A H 0.3326(2) -0.3971(5) 0.6443(2) 0.076 Uiso 1 calc R .
H15B H 0.3282(2) -0.3555(5) 0.6926(2) 0.076 Uiso 1 calc R .
C16A C 0.3929(2) -0.4172(4) 0.6960(2) 0.0500(12) Uani 1 d . .
H16A H 0.4037(2) -0.3913(4) 0.7280(2) 0.060 Uiso 1 calc R .
H16B H 0.3874(2) -0.5020(4) 0.6959(2) 0.060 Uiso 1 calc R .
N6A N 0.42749(12) -0.3934(3) 0.67347(13) 0.0449(9) Uani 1 d . .
C17A C 0.4615(2) -0.4703(4) 0.6830(2) 0.0453(11) Uani 1 d . .
O4A O 0.46242(11) -0.5623(3) 0.70432(11) 0.0548(8) Uani 1 d . .
N7A N 0.49999(13) -0.4358(3) 0.6710(2) 0.0641(12) Uani 1 d . .
H7A H 0.50411(13) -0.3608(3) 0.6680(2) 0.077 Uiso 1 calc R .
C18A C 0.5340(2) -0.5153(4) 0.6631(2) 0.0586(14) Uani 1 d . .
C19A C 0.5124(2) -0.5988(6) 0.6262(2) 0.104(2) Uani 1 d . .
H19A H 0.4949(2) -0.5558(6) 0.5995(2) 0.156 Uiso 1 d R .
H19B H 0.4921(2) -0.6508(6) 0.6366(2) 0.156 Uiso 1 d R .
H19C H 0.5360(2) -0.6448(6) 0.6184(2) 0.156 Uiso 1 d R .
C20A C 0.5679(2) -0.4434(6) 0.6481(3) 0.120(3) Uani 1 d . .
H20A H 0.5519(2) -0.3948(6) 0.6223(3) 0.179 Uiso 1 d R .
H20B H 0.5893(2) -0.4946(6) 0.6390(3) 0.179 Uiso 1 d R .
H20C H 0.5845(2) -0.3936(6) 0.6732(3) 0.179 Uiso 1 d R .
C21A C 0.5585(2) -0.5828(7) 0.7059(2) 0.103(2) Uani 1 d . .
H21A H 0.5363(2) -0.6271(7) 0.7166(2) 0.154 Uiso 1 d R .
H21B H 0.5744(2) -0.5281(7) 0.7295(2) 0.154 Uiso 1 d R .
H21C H 0.5806(2) -0.6363(7) 0.6991(2) 0.154 Uiso 1 d R .
Zn1B Zn 0.63338(2) 0.21787(4) 0.91778(2) 0.03433(13) Uani 1 d . .
O1B O 0.60937(10) 0.2120(3) 0.97252(10) 0.0441(8) Uani 1 d . .
H1B H 0.5894(12) 0.1600(29) 0.9688(7) 0.066 Uiso 1 calc R .
N1B N 0.66270(13) 0.2256(3) 0.85726(13) 0.0414(9) Uani 1 d . .
C1B C 0.6274(2) 0.2786(4) 0.8205(2) 0.0505(11) Uani 1 d . .
H1BB H 0.6328(2) 0.2588(4) 0.7911(2) 0.061 Uiso 1 calc R .
H1BC H 0.6290(2) 0.3642(4) 0.8239(2) 0.061 Uiso 1 calc R .
C2B C 0.5799(2) 0.2371(4) 0.8204(2) 0.0488(12) Uani 1 d . .
H2BA H 0.5566(2) 0.2854(4) 0.7993(2) 0.059 Uiso 1 calc R .
H2BB H 0.5756(2) 0.1554(4) 0.8099(2) 0.059 Uiso 1 calc R .
N2B N 0.57502(13) 0.2459(3) 0.86628(12) 0.0415(9) Uani 1 d . .
C3B C 0.5317(2) 0.2604(4) 0.8665(2) 0.0483(12) Uani 1 d . .
O2B O 0.49814(11) 0.2663(3) 0.83217(11) 0.0559(9) Uani 1 d . .
N3B N 0.5251(2) 0.2734(5) 0.9086(2) 0.088(2) Uani 1 d . .
H3B H 0.5490(2) 0.2618(5) 0.9320(2) 0.106 Uiso 1 calc R .
C4B C 0.4831(2) 0.3042(7) 0.9189(2) 0.083(2) Uani 1 d . .
C5B C 0.4670(3) 0.4240(7) 0.9002(3) 0.125(3) Uani 1 d . .
H5BA H 0.4623(3) 0.4246(7) 0.8673(3) 0.188 Uiso 1 d R .
H5BB H 0.4900(3) 0.4822(7) 0.9145(3) 0.188 Uiso 1 d R .
H5BC H 0.4383(3) 0.4425(7) 0.9068(3) 0.188 Uiso 1 d R .
C6B C 0.4457(3) 0.2165(8) 0.8978(3) 0.116(3) Uani 1 d . .
H6BA H 0.4394(3) 0.2181(8) 0.8647(3) 0.174 Uiso 1 d R .
H6BB H 0.4181(3) 0.2367(8) 0.9061(3) 0.174 Uiso 1 d R .
H6BC H 0.4558(3) 0.1384(8) 0.9090(3) 0.174 Uiso 1 d R .
C7B C 0.4937(2) 0.3041(9) 0.9702(2) 0.154(4) Uani 1 d . .
H7BA H 0.5024(2) 0.2257(9) 0.9819(2) 0.231 Uiso 1 d R .
H7BB H 0.4667(2) 0.3289(9) 0.9789(2) 0.231 Uiso 1 d R .
H7BC H 0.5188(2) 0.3580(9) 0.9830(2) 0.231 Uiso 1 d R .
C8B C 0.6713(2) 0.1056(4) 0.8488(2) 0.0501(12) Uani 1 d . .
H8BA H 0.6912(2) 0.1024(4) 0.8285(2) 0.060 Uiso 1 calc R .
H8BB H 0.6422(2) 0.0676(4) 0.8329(2) 0.060 Uiso 1 calc R .
C9B C 0.6936(2) 0.0384(4) 0.8919(2) 0.0467(11) Uani 1 d . .
H9BA H 0.6924(2) -0.0460(4) 0.8853(2) 0.056 Uiso 1 calc R .
H9BB H 0.7259(2) 0.0613(4) 0.9035(2) 0.056 Uiso 1 calc R .
N4B N 0.67011(12) 0.0626(3) 0.92636(12) 0.0435(9) Uani 1 d . .
C10B C 0.6809(2) -0.0113(4) 0.9613(2) 0.0466(11) Uani 1 d . .
O3B O 0.70500(12) -0.1006(3) 0.96364(12) 0.0618(9) Uani 1 d . .
N5B N 0.66641(15) 0.0211(3) 0.99805(13) 0.0604(12) Uani 1 d . .
H5B H 0.65721(15) 0.0934(3) 0.99882(13) 0.072 Uiso 1 calc R .
C11B C 0.6651(2) -0.0541(4) 1.0358(2) 0.0636(15) Uani 1 d . .
C12B C 0.6413(3) -0.1638(6) 1.0206(3) 0.128(3) Uani 1 d . .
H12D H 0.6105(3) -0.1474(6) 1.0015(3) 0.191 Uiso 1 d R .
H12E H 0.6396(3) -0.2092(6) 1.0471(3) 0.191 Uiso 1 d R .
H12F H 0.6578(3) -0.2082(6) 1.0032(3) 0.191 Uiso 1 d R .
C13B C 0.7145(3) -0.0781(9) 1.0653(2) 0.135(3) Uani 1 d . .
H13D H 0.7303(3) -0.1250(9) 1.0478(2) 0.202 Uiso 1 d R .
H13E H 0.7137(3) -0.1204(9) 1.0927(2) 0.202 Uiso 1 d R .
H13F H 0.7306(3) -0.0043(9) 1.0738(2) 0.202 Uiso 1 d R .
C14B C 0.6409(2) 0.0135(5) 1.0645(2) 0.084(2) Uani 1 d . .
H14D H 0.6099(2) 0.0318(5) 1.0464(2) 0.125 Uiso 1 d R .
H14E H 0.6574(2) 0.0858(5) 1.0750(2) 0.125 Uiso 1 d R .
H14F H 0.6398(2) -0.0335(5) 1.0908(2) 0.125 Uiso 1 d R .
C15B C 0.7040(2) 0.2978(4) 0.8720(2) 0.0463(11) Uani 1 d . .
H15C H 0.7118(2) 0.3286(4) 0.8450(2) 0.056 Uiso 1 calc R .
H15D H 0.7297(2) 0.2495(4) 0.8894(2) 0.056 Uiso 1 calc R .
C16B C 0.6967(2) 0.3988(4) 0.9014(2) 0.0488(12) Uani 1 d . .
H16C H 0.7256(2) 0.4410(4) 0.9141(2) 0.059 Uiso 1 calc R .
H16D H 0.6742(2) 0.4539(4) 0.8828(2) 0.059 Uiso 1 calc R .
N6B N 0.68027(12) 0.3540(3) 0.93802(12) 0.0389(8) Uani 1 d . .
C17B C 0.68616(14) 0.4284(4) 0.97303(15) 0.0398(10) Uani 1 d . .
O4B O 0.70226(10) 0.5285(3) 0.97515(10) 0.0488(8) Uani 1 d . .
N7B N 0.67568(13) 0.3789(3) 1.01040(11) 0.0454(9) Uani 1 d . .
H7B H 0.67312(13) 0.3028(3) 1.01123(11) 0.054 Uiso 1 calc R .
C18B C 0.6687(2) 0.4471(4) 1.0485(2) 0.0493(12) Uani 1 d . .
C19B C 0.6577(2) 0.3595(5) 1.0809(2) 0.074(2) Uani 1 d . .
H19D H 0.6828(2) 0.3041(5) 1.0908(2) 0.111 Uiso 1 d R .
H19E H 0.6298(2) 0.3175(5) 1.0655(2) 0.111 Uiso 1 d R .
H19F H 0.6534(2) 0.4003(5) 1.1074(2) 0.111 Uiso 1 d R .
C20B C 0.7125(2) 0.5145(5) 1.0732(2) 0.074(2) Uani 1 d . .
H20D H 0.7386(2) 0.4619(5) 1.0794(2) 0.110 Uiso 1 d R .
H20E H 0.7094(2) 0.5457(5) 1.1018(2) 0.110 Uiso 1 d R .
H20F H 0.7170(2) 0.5786(5) 1.0539(2) 0.110 Uiso 1 d R .
C21B C 0.6290(2) 0.5322(5) 1.0319(2) 0.068(2) Uani 1 d . .
H21D H 0.6013(2) 0.4889(5) 1.0171(2) 0.102 Uiso 1 d R .
H21E H 0.6358(2) 0.5868(5) 1.0103(2) 0.102 Uiso 1 d R .
H21F H 0.6246(2) 0.5752(5) 1.0579(2) 0.102 Uiso 1 d R .
K1 K 0.73905(4) 0.19214(10) 0.99990(4) 0.0564(3) Uani 1 d . .
K2 K 0.49684(4) -0.25448(10) 0.73954(4) 0.0572(3) Uani 1 d . .
K3 K 0.74613(3) -0.29195(8) 0.95987(3) 0.0403(2) Uani 1 d . .
K4 K 0.46049(4) 0.24833(9) 0.74697(3) 0.0439(2) Uani 1 d . .
O1D O 0.2361(2) 0.0819(5) 0.7192(2) 0.131(2) Uani 1 d DU .
C1D C 0.2539(3) 0.1603(8) 0.6992(3) 0.110(2) Uani 1 d DU .
C2D C 0.2905(2) 0.1315(6) 0.6769(2) 0.091(2) Uani 1 d DU .
H2DA H 0.3194(2) 0.1657(6) 0.6945(2) 0.136 Uiso 1 d R .
H2DB H 0.2822(2) 0.1632(6) 0.6460(2) 0.136 Uiso 1 d R .
H2DC H 0.2938(2) 0.0469(6) 0.6757(2) 0.136 Uiso 1 d R .
N1D N 0.2401(3) 0.2611(7) 0.6995(2) 0.120(2) Uani 1 d DU .
C3D C 0.2025(4) 0.2906(8) 0.7182(4) 0.166(5) Uani 1 d DU .
H3DA H 0.1794(4) 0.3344(8) 0.6956(4) 0.249 Uiso 1 d R .
H3DB H 0.2139(4) 0.3380(8) 0.7456(4) 0.249 Uiso 1 d R .
H3DC H 0.1890(4) 0.2190(8) 0.7260(4) 0.249 Uiso 1 d R .
C4D C 0.2599(3) 0.3559(8) 0.6769(3) 0.138(3) Uani 1 d DU .
H4DA H 0.2776(3) 0.4095(8) 0.7000(3) 0.207 Uiso 1 d R .
H4DB H 0.2352(3) 0.3985(8) 0.6556(3) 0.207 Uiso 1 d R .
H4DC H 0.2797(3) 0.3209(8) 0.6605(3) 0.207 Uiso 1 d R .
O1E O 0.7857(2) 0.0462(4) 0.7691(2) 0.123(2) Uani 1 d DU .
C1E C 0.8034(2) 0.1212(6) 0.7487(2) 0.095(2) Uani 1 d DU .
C2E C 0.8286(2) 0.0814(6) 0.7152(2) 0.100(2) Uani 1 d DU .
H2EA H 0.8578(2) 0.1223(6) 0.7214(2) 0.150 Uiso 1 d R .
H2EB H 0.8103(2) 0.0984(6) 0.6842(2) 0.150 Uiso 1 d R .
H2EC H 0.8341(2) -0.0025(6) 0.7186(2) 0.150 Uiso 1 d R .
N1E N 0.7973(2) 0.2263(5) 0.7541(2) 0.097(2) Uani 1 d DU .
C3E C 0.7747(3) 0.2690(6) 0.7869(3) 0.122(3) Uani 1 d DU .
H3EA H 0.7552(3) 0.3350(6) 0.7740(3) 0.183 Uiso 1 d R .
H3EB H 0.7977(3) 0.2939(6) 0.8145(3) 0.183 Uiso 1 d R .
H3EC H 0.7562(3) 0.2067(6) 0.7944(3) 0.183 Uiso 1 d R .
C4E C 0.8169(3) 0.3163(6) 0.7289(3) 0.109(2) Uani 1 d DU .
H4EA H 0.8350(3) 0.3725(6) 0.7505(3) 0.164 Uiso 1 d R .
H4EB H 0.7921(3) 0.3568(6) 0.7070(3) 0.164 Uiso 1 d R .
H4EC H 0.8364(3) 0.2779(6) 0.7128(3) 0.164 Uiso 1 d R .
O1F O 0.75486(14) -0.2997(4) 0.87813(14) 0.0799(12) Uani 1 d DU .
C1F C 0.7833(2) -0.3045(6) 0.8558(2) 0.084(2) Uani 1 d DU .
C2F C 0.7973(2) -0.4207(5) 0.8381(2) 0.095(2) Uani 1 d DU .
H2FA H 0.7803(2) -0.4849(5) 0.8465(2) 0.142 Uiso 1 d R .
H2FB H 0.8299(2) -0.4331(5) 0.8516(2) 0.142 Uiso 1 d R .
H2FC H 0.7906(2) -0.4174(5) 0.8050(2) 0.142 Uiso 1 d R .
N1F N 0.8008(2) -0.2165(5) 0.8463(2) 0.097(2) Uani 1 d DU .
C3F C 0.7930(2) -0.0995(5) 0.8658(2) 0.093(2) Uani 1 d DU .
H3FA H 0.7749(2) -0.0497(5) 0.8415(2) 0.139 Uiso 1 d R .
H3FB H 0.8223(2) -0.0623(5) 0.8799(2) 0.139 Uiso 1 d R .
H3FC H 0.7767(2) -0.1112(5) 0.8887(2) 0.139 Uiso 1 d R .
C4F C 0.8348(3) -0.2133(7) 0.8186(3) 0.108(3) Uani 1 d DU .
H4FA H 0.8657(3) -0.2183(7) 0.8390(3) 0.162 Uiso 1 d R .
H4FB H 0.8312(3) -0.1405(7) 0.8014(3) 0.162 Uiso 1 d R .
H4FC H 0.8292(3) -0.2793(7) 0.7975(3) 0.162 Uiso 1 d R .
O1G O 0.80454(15) 0.1584(4) 0.9607(2) 0.0973(14) Uani 0.44(2) d PDU 1
C1G C 0.8406(4) 0.1037(14) 0.9814(6) 0.077(5) Uani 0.44(2) d PDU 1
C2G C 0.8486(12) 0.0116(31) 1.0170(12) 0.224(17) Uani 0.44(2) d PDU 1
H2GA H 0.8317(12) 0.0254(31) 1.0391(12) 0.336 Uiso 0.44(2) d PR 1
H2GB H 0.8811(12) 0.0061(31) 1.0327(12) 0.336 Uiso 0.44(2) d PR 1
H2GC H 0.8383(12) -0.0611(31) 1.0007(12) 0.336 Uiso 0.44(2) d PR 1
N1G N 0.8773(4) 0.1383(18) 0.9732(8) 0.128(7) Uani 0.44(2) d PDU 1
C3G C 0.8688(13) 0.2318(29) 0.9364(12) 0.248(19) Uani 0.44(2) d PDU 1
H3GA H 0.8847(13) 0.2137(29) 0.9137(12) 0.372 Uiso 0.44(2) d PR 1
H3GB H 0.8816(13) 0.3028(29) 0.9527(12) 0.372 Uiso 0.44(2) d PR 1
H3GC H 0.8364(13) 0.2437(29) 0.9212(12) 0.372 Uiso 0.44(2) d PR 1
C4G C 0.9227(6) 0.0946(40) 0.9941(16) 0.306(23) Uani 0.44(2) d PDU 1
H4GA H 0.9463(6) 0.1525(40) 0.9946(16) 0.458 Uiso 0.44(2) d PR 1
H4GB H 0.9274(6) 0.0262(40) 0.9770(16) 0.458 Uiso 0.44(2) d PR 1
H4GC H 0.9244(6) 0.0716(40) 1.0253(16) 0.458 Uiso 0.44(2) d PR 1
O1G' O 0.80454(15) 0.1584(4) 0.9607(2) 0.0973(14) Uani 0.56(2) d PDU 2
C1G' C 0.8453(4) 0.1546(10) 0.9649(5) 0.087(4) Uani 0.56(2) d PDU 2
C2G' C 0.8735(10) 0.2291(24) 0.9431(13) 0.276(18) Uani 0.56(2) d PDU 2
H2GD H 0.9061(10) 0.2290(24) 0.9590(13) 0.415 Uiso 0.56(2) d PR 2
H2GE H 0.8621(10) 0.3091(24) 0.9402(13) 0.415 Uiso 0.56(2) d PR 2
H2GF H 0.8686(10) 0.1951(24) 0.9129(13) 0.415 Uiso 0.56(2) d PR 2
N1G' N 0.8692(4) 0.0829(14) 0.9947(6) 0.141(7) Uani 0.56(2) d PDU 2
C3G' C 0.8398(10) 0.0096(24) 1.0165(12) 0.223(15) Uani 0.56(2) d PDU 2
H3GD H 0.8467(10) 0.0391(24) 1.0476(12) 0.335 Uiso 0.56(2) d PR 2
H3GE H 0.8473(10) -0.0732(24) 1.0170(12) 0.335 Uiso 0.56(2) d PR 2
H3GF H 0.8073(10) 0.0203(24) 1.0013(12) 0.335 Uiso 0.56(2) d PR 2
C4G' C 0.9181(6) 0.0709(30) 1.0084(13) 0.324(21) Uani 0.56(2) d PDU 2
H4GD H 0.9267(6) -0.0102(30) 1.0161(13) 0.485 Uiso 0.56(2) d PR 2
H4GE H 0.9321(6) 0.1207(30) 1.0345(13) 0.485 Uiso 0.56(2) d PR 2
H4GF H 0.9287(6) 0.0947(30) 0.9824(13) 0.485 Uiso 0.56(2) d PR 2
O1H O 0.80155(14) 0.2364(4) 1.07544(14) 0.0843(13) Uani 1 d DU .
C1H C 0.8422(3) 0.2669(7) 1.0886(2) 0.100(2) Uani 1 d DU .
C2H C 0.8778(2) 0.2087(6) 1.1283(2) 0.112(3) Uani 1 d DU .
H2HA H 0.8820(2) 0.2558(6) 1.1557(2) 0.167 Uiso 1 d R .
H2HB H 0.9067(2) 0.2022(6) 1.1209(2) 0.167 Uiso 1 d R .
H2HC H 0.8672(2) 0.1310(6) 1.1335(2) 0.167 Uiso 1 d R .
N1H N 0.8573(2) 0.3521(5) 1.0739(2) 0.099(2) Uani 1 d DU .
C3H C 0.8231(2) 0.4155(5) 1.0338(2) 0.0689(15) Uani 1 d DU .
H3HA H 0.8254(2) 0.3837(5) 1.0050(2) 0.103 Uiso 1 d R .
H3HB H 0.8300(2) 0.4988(5) 1.0352(2) 0.103 Uiso 1 d R .
H3HC H 0.7921(2) 0.4039(5) 1.0361(2) 0.103 Uiso 1 d R .
C4H C 0.9060(2) 0.3949(6) 1.0848(2) 0.092(2) Uani 1 d DU .
H4HA H 0.9063(2) 0.4800(6) 1.0839(2) 0.138 Uiso 1 d R .
H4HB H 0.9202(2) 0.3638(6) 1.0625(2) 0.138 Uiso 1 d R .
H4HC H 0.9229(2) 0.3682(6) 1.1152(2) 0.138 Uiso 1 d R .
O1I O 0.3812(2) 0.2373(5) 0.7604(2) 0.109(2) Uani 0.501(13) d PDU 3
C1I C 0.3563(4) 0.2144(11) 0.7841(4) 0.072(3) Uani 0.501(13) d PDU 3
C2I C 0.3421(16) 0.0970(15) 0.7987(16) 0.124(3) Uani 0.501(13) d PDU 3
H2IA H 0.3358(16) 0.1044(15) 0.8281(16) 0.186 Uiso 0.501(13) d PR 3
H2IB H 0.3669(16) 0.0414(15) 0.8013(16) 0.186 Uiso 0.501(13) d PR 3
H2IC H 0.3148(16) 0.0695(15) 0.7759(16) 0.186 Uiso 0.501(13) d PR 3
N1I N 0.3369(5) 0.3032(11) 0.7974(4) 0.088(4) Uani 0.501(13) d PDU 3
C3I C 0.3506(16) 0.4212(14) 0.7860(16) 0.112(6) Uani 0.501(13) d PDU 3
H3IA H 0.3377(16) 0.4356(14) 0.7534(16) 0.168 Uiso 0.501(13) d PR 3
H3IB H 0.3838(16) 0.4270(14) 0.7938(16) 0.168 Uiso 0.501(13) d PR 3
H3IC H 0.3390(16) 0.4791(14) 0.8033(16) 0.168 Uiso 0.501(13) d PR 3
C4I C 0.3041(12) 0.2893(29) 0.8238(12) 0.136(10) Uani 0.501(13) d PDU 3
H4IA H 0.2821(12) 0.3532(29) 0.8188(12) 0.204 Uiso 0.501(13) d PR 3
H4IB H 0.3217(12) 0.2874(29) 0.8558(12) 0.204 Uiso 0.501(13) d PR 3
H4IC H 0.2878(12) 0.2155(29) 0.8157(12) 0.204 Uiso 0.501(13) d PR 3
O1I' O 0.3812(2) 0.2373(5) 0.7604(2) 0.109(2) Uani 0.499(13) d PDU 4
C1I' C 0.3591(4) 0.2953(11) 0.7837(4) 0.068(3) Uani 0.499(13) d PDU 4
C2I' C 0.3589(16) 0.4241(13) 0.7925(16) 0.112(6) Uani 0.499(13) d PDU 4
H2ID H 0.3281(16) 0.4542(13) 0.7791(16) 0.168 Uiso 0.499(13) d PR 4
H2IE H 0.3801(16) 0.4636(13) 0.7788(16) 0.168 Uiso 0.499(13) d PR 4
H2IF H 0.3680(16) 0.4385(13) 0.8252(16) 0.168 Uiso 0.499(13) d PR 4
N1I' N 0.3352(5) 0.2379(11) 0.8043(4) 0.079(4) Uani 0.499(13) d PDU 4
C3I' C 0.3373(16) 0.1061(14) 0.8003(16) 0.124(3) Uani 0.499(13) d PDU 4
H3ID H 0.3058(16) 0.0791(14) 0.7901(16) 0.186 Uiso 0.499(13) d PR 4
H3IE H 0.3527(16) 0.0703(14) 0.8296(16) 0.186 Uiso 0.499(13) d PR 4
H3IF H 0.3531(16) 0.0841(14) 0.7779(16) 0.186 Uiso 0.499(13) d PR 4
C4I' C 0.3093(12) 0.2894(31) 0.8329(12) 0.159(13) Uani 0.499(13) d PDU 4
H4ID H 0.3125(12) 0.2446(31) 0.8608(12) 0.238 Uiso 0.499(13) d PR 4
H4IE H 0.2771(12) 0.2932(31) 0.8157(12) 0.238 Uiso 0.499(13) d PR 4
H4IF H 0.3210(12) 0.3682(31) 0.8407(12) 0.238 Uiso 0.499(13) d PR 4
O1J' O 0.5742(2) -0.2746(5) 0.8010(2) 0.105(2) Uani 1 d DU 4
C1J' C 0.5891(3) -0.3043(7) 0.8426(3) 0.119(3) Uani 1 d DU 4
C2J' C 0.6295(3) -0.2433(8) 0.8770(2) 0.128(3) Uani 1 d DU 4
H2JD H 0.6485(3) -0.3013(8) 0.8971(2) 0.192 Uiso 1 d R 4
H2JE H 0.6175(3) -0.1884(8) 0.8952(2) 0.192 Uiso 1 d R 4
H2JF H 0.6479(3) -0.2012(8) 0.8608(2) 0.192 Uiso 1 d R 4
N1J' N 0.5748(2) -0.3889(5) 0.8563(2) 0.105(2) Uani 1 d DU 4
C3J' C 0.5354(2) -0.4550(5) 0.8238(2) 0.077(2) Uani 1 d DU 4
H3JD H 0.5065(2) -0.4220(5) 0.8257(2) 0.115 Uiso 1 d R 4
H3JE H 0.5369(2) -0.5372(5) 0.8324(2) 0.115 Uiso 1 d R 4
H3JF H 0.5374(2) -0.4477(5) 0.7927(2) 0.115 Uiso 1 d R 4
C4J' C 0.5886(2) -0.4312(6) 0.9053(2) 0.098(2) Uani 1 d DU 4
H4JD H 0.5955(2) -0.5145(6) 0.9059(2) 0.147 Uiso 1 d R 4
H4JE H 0.5637(2) -0.4179(6) 0.9189(2) 0.147 Uiso 1 d R 4
H4JF H 0.6156(2) -0.3886(6) 0.9225(2) 0.147 Uiso 1 d R 4
O1K' O 0.4611(2) -0.1968(5) 0.8058(2) 0.109(2) Uani 1 d DU 4
C1K' C 0.4733(4) -0.1723(9) 0.8442(4) 0.148(3) Uani 1 d DU 4
C2K' C 0.4598(5) -0.2425(9) 0.8850(4) 0.206(6) Uani 1 d DU 4
H2KD H 0.4748(5) -0.3185(9) 0.8894(4) 0.309 Uiso 1 d R 4
H2KE H 0.4268(5) -0.2534(9) 0.8775(4) 0.309 Uiso 1 d R 4
H2KF H 0.4701(5) -0.1969(9) 0.9130(4) 0.309 Uiso 1 d R 4
N1K' N 0.5000(4) -0.1106(7) 0.8647(4) 0.186(4) Uani 1 d DU 4
C3K' C 0.5161(5) -0.0316(8) 0.8275(4) 0.212(6) Uani 1 d DU 4
H3KD H 0.5469(5) -0.0550(8) 0.8276(4) 0.318 Uiso 1 d R 4
H3KE H 0.5162(5) 0.0507(8) 0.8358(4) 0.318 Uiso 1 d R 4
H3KF H 0.4953(5) -0.0433(8) 0.7971(4) 0.318 Uiso 1 d R 4
C4K' C 0.5199(4) -0.0748(9) 0.9117(3) 0.215(6) Uani 1 d DU 4
H4KD H 0.5363(4) -0.0011(9) 0.9138(3) 0.323 Uiso 1 d R 4
H4KE H 0.5407(4) -0.1357(9) 0.9276(3) 0.323 Uiso 1 d R 4
H4KF H 0.4951(4) -0.0661(9) 0.9258(3) 0.323 Uiso 1 d R 4
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
O1A Zn1A N2A 101.19(14) . . ?
O1A Zn1A N4A 99.90(13) . . ?
N2A Zn1A N4A 118.09(14) . . ?
O1A Zn1A N6A 100.24(13) . . ?
N2A Zn1A N6A 124.7(2) . . ?
N4A Zn1A N6A 107.34(14) . . ?
O1A Zn1A N1A 179.25(14) . . ?
N2A Zn1A N1A 79.55(15) . . ?
N4A Zn1A N1A 79.66(13) . . ?
N6A Zn1A N1A 79.33(13) . . ?
O1A Zn1A K2 84.58(10) . . ?
N2A Zn1A K2 172.80(11) . . ?
N4A Zn1A K2 56.11(9) . . ?
N6A Zn1A K2 57.57(10) . . ?
N1A Zn1A K2 94.68(10) . . ?
C15A N1A C1A 113.6(4) . . ?
C15A N1A C8A 113.9(4) . . ?
C1A N1A C8A 111.1(4) . . ?
C15A N1A Zn1A 104.9(3) . . ?
C1A N1A Zn1A 106.1(3) . . ?
C8A N1A Zn1A 106.4(3) . . ?
N1A C1A C2A 110.8(4) . . ?
N2A C2A C1A 109.2(4) . . ?
C3A N2A C2A 113.6(4) . . ?
C3A N2A Zn1A 130.9(3) . . ?
C2A N2A Zn1A 115.3(3) . . ?
O2A C3A N2A 125.7(4) . . ?
O2A C3A N3A 119.1(4) . . ?
N2A C3A N3A 115.1(4) . . ?
C3A O2A K3 151.5(3) . 4 ?
C3A N3A C4A 126.6(4) . . ?
N3A C4A C7A 110.1(6) . . ?
N3A C4A C5A 112.7(7) . . ?
C7A C4A C5A 109.7(6) . . ?
N3A C4A C6A 105.7(5) . . ?
C7A C4A C6A 109.6(7) . . ?
C5A C4A C6A 109.0(7) . . ?
N1A C8A C9A 110.6(4) . . ?
N4A C9A C8A 110.1(4) . . ?
C10A N4A C9A 115.5(4) . . ?
C10A N4A Zn1A 130.2(3) . . ?
C9A N4A Zn1A 112.8(3) . . ?
C10A N4A K2 83.1(2) . . ?
C9A N4A K2 115.6(3) . . ?
Zn1A N4A K2 87.17(11) . . ?
O3A C10A N4A 125.6(4) . . ?
O3A C10A N5A 119.8(4) . . ?
N4A C10A N5A 114.5(4) . . ?
O3A C10A K2 124.7(3) . . ?
N4A C10A K2 71.1(2) . . ?
N5A C10A K2 70.9(2) . . ?
C10A O3A K4 162.2(3) . . ?
C10A N5A C11A 124.4(4) . . ?
C10A N5A K2 82.0(2) . . ?
C11A N5A K2 131.3(3) . . ?
N5A C11A C12A 111.2(4) . . ?
N5A C11A C14A 111.1(4) . . ?
C12A C11A C14A 109.7(4) . . ?
N5A C11A C13A 105.8(4) . . ?
C12A C11A C13A 109.8(4) . . ?
C14A C11A C13A 109.3(4) . . ?
N1A C15A C16A 112.2(4) . . ?
N6A C16A C15A 111.2(4) . . ?
C17A N6A C16A 113.8(4) . . ?
C17A N6A Zn1A 131.0(3) . . ?
C16A N6A Zn1A 115.2(3) . . ?
C17A N6A K2 80.9(3) . . ?
C16A N6A K2 104.8(3) . . ?
Zn1A N6A K2 85.52(12) . . ?
O4A C17A N6A 125.5(4) . . ?
O4A C17A N7A 119.2(4) . . ?
N6A C17A N7A 115.0(4) . . ?
O4A C17A K2 116.2(3) . . ?
N6A C17A K2 73.5(2) . . ?
N7A C17A K2 74.1(2) . . ?
C17A O4A K4 177.4(3) . 1_545 ?
C17A N7A C18A 124.5(4) . . ?
C17A N7A K2 79.2(3) . . ?
C18A N7A K2 136.3(3) . . ?
N7A C18A C19A 110.2(4) . . ?
N7A C18A C20A 107.2(4) . . ?
C19A C18A C20A 108.8(6) . . ?
N7A C18A C21A 112.0(5) . . ?
C19A C18A C21A 109.3(5) . . ?
C20A C18A C21A 109.3(5) . . ?
O1B Zn1B N2B 101.74(14) . . ?
O1B Zn1B N4B 100.19(13) . . ?
N2B Zn1B N4B 123.62(14) . . ?
O1B Zn1B N6B 99.14(13) . . ?
N2B Zn1B N6B 119.13(14) . . ?
N4B Zn1B N6B 107.51(14) . . ?
O1B Zn1B N1B 178.26(14) . . ?
N2B Zn1B N1B 79.90(14) . . ?
N4B Zn1B N1B 79.25(13) . . ?
N6B Zn1B N1B 79.50(13) . . ?
O1B Zn1B K1 83.02(9) . . ?
N2B Zn1B K1 173.69(10) . . ?
N4B Zn1B K1 58.80(10) . . ?
N6B Zn1B K1 55.52(10) . . ?
N1B Zn1B K1 95.30(10) . . ?
C8B N1B C1B 113.2(4) . . ?
C8B N1B C15B 114.2(4) . . ?
C1B N1B C15B 112.8(3) . . ?
C8B N1B Zn1B 104.1(3) . . ?
C1B N1B Zn1B 105.6(3) . . ?
C15B N1B Zn1B 105.9(3) . . ?
N1B C1B C2B 111.7(4) . . ?
N2B C2B C1B 109.4(4) . . ?
C3B N2B C2B 112.6(4) . . ?
C3B N2B Zn1B 131.8(3) . . ?
C2B N2B Zn1B 115.3(3) . . ?
O2B C3B N2B 125.7(5) . . ?
O2B C3B N3B 119.0(5) . . ?
N2B C3B N3B 115.2(4) . . ?
C3B O2B K4 152.4(3) . . ?
C3B N3B C4B 127.3(5) . . ?
N3B C4B C7B 106.4(5) . . ?
N3B C4B C5B 110.6(5) . . ?
C7B C4B C5B 110.1(7) . . ?
N3B C4B C6B 110.6(6) . . ?
C7B C4B C6B 110.8(6) . . ?
C5B C4B C6B 108.3(6) . . ?
N1B C8B C9B 112.9(4) . . ?
N4B C9B C8B 109.9(4) . . ?
C10B N4B C9B 113.5(4) . . ?
C10B N4B Zn1B 130.4(3) . . ?
C9B N4B Zn1B 115.4(3) . . ?
C10B N4B K1 75.5(2) . . ?
C9B N4B K1 104.5(3) . . ?
Zn1B N4B K1 84.89(12) . . ?
O3B C10B N4B 125.1(4) . . ?
O3B C10B N5B 119.7(4) . . ?
N4B C10B N5B 115.0(4) . . ?
O3B C10B K1 110.1(3) . . ?
N4B C10B K1 78.7(3) . . ?
N5B C10B K1 75.9(3) . . ?
C10B O3B K3 172.7(3) . . ?
C10B N5B C11B 125.5(4) . . ?
C10B N5B K1 77.3(3) . . ?
C11B N5B K1 124.7(3) . . ?
N5B C11B C12B 112.4(5) . . ?
N5B C11B C14B 106.6(4) . . ?
C12B C11B C14B 110.2(5) . . ?
N5B C11B C13B 109.0(5) . . ?
C12B C11B C13B 110.4(6) . . ?
C14B C11B C13B 108.0(5) . . ?
N1B C15B C16B 110.6(4) . . ?
N6B C16B C15B 109.3(4) . . ?
C17B N6B C16B 113.3(3) . . ?
C17B N6B Zn1B 129.6(3) . . ?
C16B N6B Zn1B 113.2(3) . . ?
C17B N6B K1 88.1(2) . . ?
C16B N6B K1 116.7(3) . . ?
Zn1B N6B K1 87.83(12) . . ?
O4B C17B N6B 126.2(4) . . ?
O4B C17B N7B 120.8(4) . . ?
N6B C17B N7B 112.8(4) . . ?
O4B C17B K1 128.0(3) . . ?
N6B C17B K1 66.7(2) . . ?
N7B C17B K1 69.8(2) . . ?
C17B O4B K3 161.6(3) . 1_565 ?
C17B N7B C18B 123.7(4) . . ?
C17B N7B K1 84.0(2) . . ?
C18B N7B K1 135.8(3) . . ?
N7B C18B C19B 106.1(4) . . ?
N7B C18B C21B 110.9(4) . . ?
C19B C18B C21B 109.8(4) . . ?
N7B C18B C20B 110.8(4) . . ?
C19B C18B C20B 109.4(4) . . ?
C21B C18B C20B 109.8(4) . . ?
O1H K1 O1G' 88.39(15) . . ?
O1H K1 O1G 88.39(15) . . ?
O1H K1 N6B 128.52(12) . . ?
O1G' K1 N6B 101.96(13) . . ?
O1G K1 N6B 101.96(13) . . ?
O1H K1 N5B 120.45(13) . . ?
O1G' K1 N5B 123.89(14) . . ?
O1G K1 N5B 123.89(14) . . ?
N6B K1 N5B 95.11(11) . . ?
O1H K1 N7B 95.80(13) . . ?
O1G' K1 N7B 139.33(13) . . ?
O1G K1 N7B 139.33(13) . . ?
N6B K1 N7B 45.78(9) . . ?
N5B K1 N7B 88.32(11) . . ?
O1H K1 C10B 135.62(14) . . ?
O1G' K1 C10B 98.60(14) . . ?
O1G K1 C10B 98.60(14) . . ?
N6B K1 C10B 92.97(12) . . ?
N5B K1 C10B 26.81(11) . . ?
N7B K1 C10B 105.93(12) . . ?
O1H K1 N4B 161.13(12) . . ?
O1G' K1 N4B 92.76(13) . . ?
O1G K1 N4B 92.76(13) . . ?
N6B K1 N4B 69.60(10) . . ?
N5B K1 N4B 44.99(10) . . ?
N7B K1 N4B 95.55(10) . . ?
C10B K1 N4B 25.72(11) . . ?
O1H K1 C17B 105.01(13) . . ?
O1G' K1 C17B 114.07(14) . . ?
O1G K1 C17B 114.07(14) . . ?
N6B K1 C17B 25.26(10) . . ?
N5B K1 C17B 103.83(11) . . ?
N7B K1 C17B 26.16(10) . . ?
C10B K1 C17B 111.53(13) . . ?
N4B K1 C17B 91.71(11) . . ?
O1H K1 C1G 74.6(3) . . ?
O1G K1 C1G 18.4(3) . . ?
N6B K1 C1G 120.1(3) . . ?
N5B K1 C1G 120.5(3) . . ?
N7B K1 C1G 150.8(3) . . ?
C10B K1 C1G 99.7(3) . . ?
N4B K1 C1G 101.8(3) . . ?
C17B K1 C1G 128.9(2) . . ?
O1H K1 Zn1B 156.86(11) . . ?
O1G' K1 Zn1B 110.52(11) . . ?
O1G K1 Zn1B 110.52(11) . . ?
N6B K1 Zn1B 36.65(7) . . ?
N5B K1 Zn1B 60.36(8) . . ?
N7B K1 Zn1B 61.22(7) . . ?
C10B K1 Zn1B 56.82(9) . . ?
N4B K1 Zn1B 36.31(7) . . ?
C17B K1 Zn1B 55.76(8) . . ?
C1G K1 Zn1B 126.5(3) . . ?
O1J' K2 O1K' 87.4(2) . . ?
O1J' K2 N4A 146.34(14) . . ?
O1K' K2 N4A 91.26(14) . . ?
O1J' K2 N5A 106.77(13) . . ?
O1K' K2 N5A 120.56(14) . . ?
N4A K2 N5A 46.67(10) . . ?
O1J' K2 N6A 141.63(15) . . ?
O1K' K2 N6A 106.8(2) . . ?
N4A K2 N6A 70.43(10) . . ?
N5A K2 N6A 96.42(10) . . ?
O1J' K2 N7A 104.2(2) . . ?
O1K' K2 N7A 144.9(2) . . ?
N4A K2 N7A 95.98(11) . . ?
N5A K2 N7A 88.06(11) . . ?
N6A K2 N7A 45.50(10) . . ?
O1J' K2 C17A 116.6(2) . . ?
O1K' K2 C17A 118.9(2) . . ?
N4A K2 C17A 93.34(12) . . ?
N5A K2 C17A 105.49(12) . . ?
N6A K2 C17A 25.62(10) . . ?
N7A K2 C17A 26.63(11) . . ?
O1J' K2 C10A 121.14(15) . . ?
O1K' K2 C10A 96.38(14) . . ?
N4A K2 C10A 25.74(10) . . ?
N5A K2 C10A 27.12(10) . . ?
N6A K2 C10A 93.13(11) . . ?
N7A K2 C10A 104.90(12) . . ?
C17A K2 C10A 112.26(13) . . ?
O1J' K2 Zn1A 160.32(13) . . ?
O1K' K2 Zn1A 112.11(13) . . ?
N4A K2 Zn1A 36.72(7) . . ?
N5A K2 Zn1A 61.87(7) . . ?
N6A K2 Zn1A 36.91(7) . . ?
N7A K2 Zn1A 61.34(8) . . ?
C17A K2 Zn1A 57.00(9) . . ?
C10A K2 Zn1A 56.52(9) . . ?
O3B K3 O2A 117.35(12) . 4_656 ?
O3B K3 O4B 113.07(12) . 1_545 ?
O2A K3 O4B 115.09(11) 4_656 1_545 ?
O3B K3 O1F 105.07(13) . . ?
O2A K3 O1F 93.20(12) 4_656 . ?
O4B K3 O1F 110.47(12) 1_545 . ?
O4A K4 O2B 112.82(12) 1_565 . ?
O4A K4 O3A 112.15(11) 1_565 . ?
O2B K4 O3A 121.32(12) . . ?
O4A K4 O1I 106.5(2) 1_565 . ?
O2B K4 O1I 90.76(14) . . ?
O3A K4 O1I 110.28(14) . . ?
O4A K4 O1I' 106.5(2) 1_565 . ?
O2B K4 O1I' 90.76(14) . . ?
O3A K4 O1I' 110.28(14) . . ?
N1D C1D O1D 117.2(8) . . ?
N1D C1D C2D 120.8(8) . . ?
O1D C1D C2D 122.0(7) . . ?
C1D N1D C3D 122.0(8) . . ?
C1D N1D C4D 119.4(8) . . ?
C3D N1D C4D 118.4(7) . . ?
N1E C1E O1E 119.5(7) . . ?
N1E C1E C2E 120.5(7) . . ?
O1E C1E C2E 119.8(6) . . ?
C1E N1E C3E 122.5(6) . . ?
C1E N1E C4E 120.0(6) . . ?
C3E N1E C4E 117.3(6) . . ?
C1F O1F K3 143.8(4) . . ?
N1F C1F O1F 121.0(7) . . ?
N1F C1F C2F 116.6(7) . . ?
O1F C1F C2F 122.3(6) . . ?
C1F N1F C4F 124.9(7) . . ?
C1F N1F C3F 120.8(7) . . ?
C4F N1F C3F 114.1(5) . . ?
C1G O1G K1 120.6(7) . . ?
O1G C1G N1G 115.8(13) . . ?
O1G C1G C2G 131.0(15) . . ?
N1G C1G C2G 113.0(16) . . ?
O1G C1G K1 41.0(5) . . ?
N1G C1G K1 144.9(12) . . ?
C2G C1G K1 93.4(13) . . ?
C1G N1G C4G 126.3(18) . . ?
C1G N1G C3G 112.8(15) . . ?
C4G N1G C3G 120.9(16) . . ?
C1G' O1G' K1 147.5(8) . . ?
O1G' C1G' N1G' 117.1(12) . . ?
O1G' C1G' C2G' 129.3(14) . . ?
N1G' C1G' C2G' 113.4(14) . . ?
C1G' N1G' C4G' 126.8(17) . . ?
C1G' N1G' C3G' 112.1(13) . . ?
C4G' N1G' C3G' 121.1(15) . . ?
C1H O1H K1 139.4(5) . . ?
N1H C1H O1H 123.5(7) . . ?
N1H C1H C2H 112.6(7) . . ?
O1H C1H C2H 123.6(7) . . ?
C1H N1H C4H 128.9(7) . . ?
C1H N1H C3H 115.3(6) . . ?
C4H N1H C3H 115.2(5) . . ?
C1I O1I K4 151.7(7) . . ?
O1I C1I N1I 115.8(11) . . ?
O1I C1I C2I 130.0(14) . . ?
N1I C1I C2I 114.2(14) . . ?
C1I N1I C4I 122.1(15) . . ?
C1I N1I C3I 117.0(14) . . ?
C4I N1I C3I 120.8(14) . . ?
C1I' O1I' K4 136.4(6) . . ?
N1I' C1I' O1I' 117.9(11) . . ?
N1I' C1I' C2I' 112.7(14) . . ?
O1I' C1I' C2I' 129.3(13) . . ?
C1I' N1I' C4I' 124.9(16) . . ?
C1I' N1I' C3I' 115.4(13) . . ?
C4I' N1I' C3I' 119.6(14) . . ?
C1J' O1J' K2 138.5(5) . . ?
N1J' C1J' O1J' 120.6(8) . . ?
N1J' C1J' C2J' 115.5(8) . . ?
O1J' C1J' C2J' 123.6(7) . . ?
C1J' N1J' C4J' 125.6(7) . . ?
C1J' N1J' C3J' 118.5(7) . . ?
C4J' N1J' C3J' 115.5(5) . . ?
C1K' O1K' K2 138.8(6) . . ?
N1K' C1K' O1K' 133.6(13) . . ?
N1K' C1K' C2K' 100.6(10) . . ?
O1K' C1K' C2K' 125.1(10) . . ?
C1K' N1K' C4K' 139.7(13) . . ?
C1K' N1K' C3K' 105.9(10) . . ?
C4K' N1K' C3K' 114.1(9) . . ?
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
Zn1A O1A 2.029(3) . ?
Zn1A N2A 2.052(4) . ?
Zn1A N4A 2.093(4) . ?
Zn1A N6A 2.106(3) . ?
Zn1A N1A 2.274(3) . ?
Zn1A K2 3.4959(12) . ?
N1A C15A 1.457(6) . ?
N1A C1A 1.467(6) . ?
N1A C8A 1.474(6) . ?
C1A C2A 1.523(7) . ?
C2A N2A 1.465(6) . ?
N2A C3A 1.324(6) . ?
C3A O2A 1.269(5) . ?
C3A N3A 1.369(6) . ?
O2A K3 2.563(3) 4 ?
N3A C4A 1.461(7) . ?
C4A C7A 1.509(10) . ?
C4A C5A 1.510(11) . ?
C4A C6A 1.523(9) . ?
C8A C9A 1.514(6) . ?
C9A N4A 1.455(5) . ?
N4A C10A 1.334(5) . ?
N4A K2 2.906(3) . ?
C10A O3A 1.258(5) . ?
C10A N5A 1.403(5) . ?
C10A K2 3.049(4) . ?
O3A K4 2.575(3) . ?
N5A C11A 1.453(5) . ?
N5A K2 2.909(4) . ?
C11A C12A 1.516(7) . ?
C11A C14A 1.525(7) . ?
C11A C13A 1.534(6) . ?
C15A C16A 1.534(7) . ?
C16A N6A 1.449(5) . ?
N6A C17A 1.335(5) . ?
N6A K2 2.960(4) . ?
C17A O4A 1.241(5) . ?
C17A N7A 1.391(6) . ?
C17A K2 3.049(4) . ?
O4A K4 2.552(3) 1_545 ?
N7A C18A 1.460(6) . ?
N7A K2 2.985(4) . ?
C18A C19A 1.490(8) . ?
C18A C20A 1.497(7) . ?
C18A C21A 1.530(8) . ?
Zn1B O1B 2.019(3) . ?
Zn1B N2B 2.052(4) . ?
Zn1B N4B 2.089(3) . ?
Zn1B N6B 2.098(3) . ?
Zn1B N1B 2.285(4) . ?
Zn1B K1 3.5128(12) . ?
N1B C8B 1.443(6) . ?
N1B C1B 1.459(6) . ?
N1B C15B 1.476(6) . ?
C1B C2B 1.529(7) . ?
C2B N2B 1.464(6) . ?
N2B C3B 1.342(6) . ?
C3B O2B 1.249(5) . ?
C3B N3B 1.372(6) . ?
O2B K4 2.554(3) . ?
N3B C4B 1.457(7) . ?
C4B C7B 1.518(9) . ?
C4B C5B 1.520(10) . ?
C4B C6B 1.527(10) . ?
C8B C9B 1.520(6) . ?
C9B N4B 1.465(5) . ?
N4B C10B 1.335(6) . ?
N4B K1 3.017(4) . ?
C10B O3B 1.256(5) . ?
C10B N5B 1.377(6) . ?
C10B K1 2.979(5) . ?
O3B K3 2.556(3) . ?
N5B C11B 1.457(6) . ?
N5B K1 2.961(4) . ?
C11B C12B 1.466(8) . ?
C11B C14B 1.518(7) . ?
C11B C13B 1.556(9) . ?
C15B C16B 1.528(6) . ?
C16B N6B 1.450(5) . ?
N6B C17B 1.346(5) . ?
N6B K1 2.898(4) . ?
C17B O4B 1.247(5) . ?
C17B N7B 1.398(5) . ?
C17B K1 3.154(4) . ?
O4B K3 2.580(3) 1_565 ?
N7B C18B 1.473(5) . ?
N7B K1 2.976(4) . ?
C18B C19B 1.522(6) . ?
C18B C21B 1.532(7) . ?
C18B C20B 1.551(7) . ?
K1 O1H 2.609(4) . ?
K1 O1G' 2.646(4) . ?
K1 O1G 2.646(4) . ?
K1 C1G 3.473(13) . ?
K2 O1J' 2.593(5) . ?
K2 O1K' 2.654(5) . ?
K3 O2A 2.563(3) 4_656 ?
K3 O4B 2.580(3) 1_545 ?
K3 O1F 2.601(4) . ?
K4 O4A 2.552(3) 1_565 ?
K4 O1I 2.582(5) . ?
K4 O1I' 2.582(5) . ?
O1D C1D 1.298(9) . ?
C1D N1D 1.235(9) . ?
C1D C2D 1.508(9) . ?
N1D C3D 1.468(9) . ?
N1D C4D 1.508(9) . ?
O1E C1E 1.274(8) . ?
C1E N1E 1.242(7) . ?
C1E C2E 1.521(8) . ?
N1E C3E 1.462(7) . ?
N1E C4E 1.516(8) . ?
O1F C1F 1.256(7) . ?
C1F N1F 1.219(7) . ?
C1F C2F 1.548(8) . ?
N1F C4F 1.520(8) . ?
N1F C3F 1.520(8) . ?
O1G C1G 1.275(13) . ?
C1G N1G 1.284(15) . ?
C1G C2G 1.49(2) . ?
N1G C4G 1.45(2) . ?
N1G C3G 1.53(2) . ?
O1G' C1G' 1.222(11) . ?
C1G' N1G' 1.295(15) . ?
C1G' C2G' 1.50(2) . ?
N1G' C4G' 1.45(2) . ?
N1G' C3G' 1.52(2) . ?
O1H C1H 1.249(8) . ?
C1H N1H 1.224(8) . ?
C1H C2H 1.540(9) . ?
N1H C4H 1.517(7) . ?
N1H C3H 1.555(7) . ?
O1I C1I 1.225(11) . ?
C1I N1I 1.304(14) . ?
C1I C2I 1.52(2) . ?
N1I C4I 1.47(2) . ?
N1I C3I 1.49(2) . ?
O1I' C1I' 1.300(12) . ?
C1I' N1I' 1.281(13) . ?
C1I' C2I' 1.51(2) . ?
N1I' C4I' 1.47(2) . ?
N1I' C3I' 1.52(2) . ?
O1J' C1J' 1.275(9) . ?
C1J' N1J' 1.192(8) . ?
C1J' C2J' 1.552(10) . ?
N1J' C4J' 1.525(7) . ?
N1J' C3J' 1.534(7) . ?
O1K' C1K' 1.167(10) . ?
C1K' N1K' 1.129(11) . ?
C1K' C2K' 1.641(12) . ?
N1K' C4K' 1.461(11) . ?
N1K' C3K' 1.642(12) . ?
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
O1A Zn1A N1A C15A -79.7(102) . . . . ?
N2A Zn1A N1A C15A 104.3(3) . . . . ?
N4A Zn1A N1A C15A -134.4(3) . . . . ?
N6A Zn1A N1A C15A -24.3(3) . . . . ?
K2 Zn1A N1A C15A -80.1(3) . . . . ?
O1A Zn1A N1A C1A 159.8(101) . . . . ?
N2A Zn1A N1A C1A -16.2(3) . . . . ?
N4A Zn1A N1A C1A 105.1(3) . . . . ?
N6A Zn1A N1A C1A -144.8(3) . . . . ?
K2 Zn1A N1A C1A 159.4(3) . . . . ?
O1A Zn1A N1A C8A 41.3(103) . . . . ?
N2A Zn1A N1A C8A -134.7(3) . . . . ?
N4A Zn1A N1A C8A -13.3(3) . . . . ?
N6A Zn1A N1A C8A 96.7(3) . . . . ?
K2 Zn1A N1A C8A 41.0(3) . . . . ?
C15A N1A C1A C2A -75.8(5) . . . . ?
C8A N1A C1A C2A 154.1(4) . . . . ?
Zn1A N1A C1A C2A 38.9(5) . . . . ?
N1A C1A C2A N2A -49.2(6) . . . . ?
C1A C2A N2A C3A -150.6(5) . . . . ?
C1A C2A N2A Zn1A 34.2(5) . . . . ?
O1A Zn1A N2A C3A -4.3(4) . . . . ?
N4A Zn1A N2A C3A 103.4(4) . . . . ?
N6A Zn1A N2A C3A -115.2(4) . . . . ?
N1A Zn1A N2A C3A 175.7(4) . . . . ?
K2 Zn1A N2A C3A 138.6(7) . . . . ?
O1A Zn1A N2A C2A 169.9(3) . . . . ?
N4A Zn1A N2A C2A -82.4(4) . . . . ?
N6A Zn1A N2A C2A 59.0(4) . . . . ?
N1A Zn1A N2A C2A -10.1(3) . . . . ?
K2 Zn1A N2A C2A -47.2(11) . . . . ?
C2A N2A C3A O2A 1.2(7) . . . . ?
Zn1A N2A C3A O2A 175.5(4) . . . . ?
C2A N2A C3A N3A 178.2(5) . . . . ?
Zn1A N2A C3A N3A -7.6(7) . . . . ?
N2A C3A O2A K3 -1.4(10) . . . 4 ?
N3A C3A O2A K3 -178.3(5) . . . 4 ?
O2A C3A N3A C4A -0.7(10) . . . . ?
N2A C3A N3A C4A -177.8(6) . . . . ?
C3A N3A C4A C7A 65.4(9) . . . . ?
C3A N3A C4A C5A -57.4(10) . . . . ?
C3A N3A C4A C6A -176.3(8) . . . . ?
C15A N1A C8A C9A 152.4(4) . . . . ?
C1A N1A C8A C9A -77.8(5) . . . . ?
Zn1A N1A C8A C9A 37.3(4) . . . . ?
N1A C8A C9A N4A -51.6(5) . . . . ?
C8A C9A N4A C10A -154.1(4) . . . . ?
C8A C9A N4A Zn1A 38.7(4) . . . . ?
C8A C9A N4A K2 -59.4(4) . . . . ?
O1A Zn1A N4A C10A 2.0(4) . . . . ?
N2A Zn1A N4A C10A -106.4(4) . . . . ?
N6A Zn1A N4A C10A 106.1(4) . . . . ?
N1A Zn1A N4A C10A -178.6(4) . . . . ?
K2 Zn1A N4A C10A 78.6(4) . . . . ?
O1A Zn1A N4A C9A 166.8(3) . . . . ?
N2A Zn1A N4A C9A 58.3(3) . . . . ?
N6A Zn1A N4A C9A -89.1(3) . . . . ?
N1A Zn1A N4A C9A -13.8(3) . . . . ?
K2 Zn1A N4A C9A -116.7(3) . . . . ?
O1A Zn1A N4A K2 -76.54(11) . . . . ?
N2A Zn1A N4A K2 175.01(12) . . . . ?
N6A Zn1A N4A K2 27.56(14) . . . . ?
N1A Zn1A N4A K2 102.84(12) . . . . ?
K2 Zn1A N4A K2 0.0 . . . . ?
C9A N4A C10A O3A -4.5(6) . . . . ?
Zn1A N4A C10A O3A 160.0(3) . . . . ?
K2 N4A C10A O3A -119.6(4) . . . . ?
C9A N4A C10A N5A 172.7(4) . . . . ?
Zn1A N4A C10A N5A -22.9(5) . . . . ?
K2 N4A C10A N5A 57.5(3) . . . . ?
C9A N4A C10A K2 115.2(3) . . . . ?
Zn1A N4A C10A K2 -80.4(3) . . . . ?
K2 N4A C10A K2 0.0 . . . . ?
N4A C10A O3A K4 25.4(13) . . . . ?
N5A C10A O3A K4 -151.6(8) . . . . ?
K2 C10A O3A K4 -65.2(11) . . . . ?
O3A C10A N5A C11A -15.7(6) . . . . ?
N4A C10A N5A C11A 167.0(4) . . . . ?
K2 C10A N5A C11A -135.4(4) . . . . ?
O3A C10A N5A K2 119.7(4) . . . . ?
N4A C10A N5A K2 -57.6(3) . . . . ?
K2 C10A N5A K2 0.000(1) . . . . ?
C10A N5A C11A C12A 66.1(6) . . . . ?
K2 N5A C11A C12A -46.0(5) . . . . ?
C10A N5A C11A C14A -56.3(6) . . . . ?
K2 N5A C11A C14A -168.5(3) . . . . ?
C10A N5A C11A C13A -174.8(4) . . . . ?
K2 N5A C11A C13A 73.1(5) . . . . ?
C1A N1A C15A C16A 158.4(4) . . . . ?
C8A N1A C15A C16A -73.0(5) . . . . ?
Zn1A N1A C15A C16A 42.9(5) . . . . ?
N1A C15A C16A N6A -44.4(6) . . . . ?
C15A C16A N6A C17A -160.7(4) . . . . ?
C15A C16A N6A Zn1A 20.8(5) . . . . ?
C15A C16A N6A K2 112.9(4) . . . . ?
O1A Zn1A N6A C17A 2.9(4) . . . . ?
N2A Zn1A N6A C17A 114.3(4) . . . . ?
N4A Zn1A N6A C17A -100.9(4) . . . . ?
N1A Zn1A N6A C17A -176.5(4) . . . . ?
K2 Zn1A N6A C17A -73.9(4) . . . . ?
O1A Zn1A N6A C16A -178.9(3) . . . . ?
N2A Zn1A N6A C16A -67.5(4) . . . . ?
N4A Zn1A N6A C16A 77.2(3) . . . . ?
N1A Zn1A N6A C16A 1.7(3) . . . . ?
K2 Zn1A N6A C16A 104.3(3) . . . . ?
O1A Zn1A N6A K2 76.79(12) . . . . ?
N2A Zn1A N6A K2 -171.80(14) . . . . ?
N4A Zn1A N6A K2 -27.07(14) . . . . ?
N1A Zn1A N6A K2 -102.59(12) . . . . ?
K2 Zn1A N6A K2 0.0 . . . . ?
C16A N6A C17A O4A 8.4(7) . . . . ?
Zn1A N6A C17A O4A -173.4(3) . . . . ?
K2 N6A C17A O4A 110.7(5) . . . . ?
C16A N6A C17A N7A -165.3(4) . . . . ?
Zn1A N6A C17A N7A 12.8(6) . . . . ?
K2 N6A C17A N7A -63.1(4) . . . . ?
C16A N6A C17A K2 -102.3(3) . . . . ?
Zn1A N6A C17A K2 75.9(3) . . . . ?
K2 N6A C17A K2 0.0 . . . . ?
N6A C17A O4A K4 28.3(73) . . . 1_545 ?
N7A C17A O4A K4 -158.2(67) . . . 1_545 ?
K2 C17A O4A K4 116.0(69) . . . 1_545 ?
O4A C17A N7A C18A 28.1(7) . . . . ?
N6A C17A N7A C18A -157.7(5) . . . . ?
K2 C17A N7A C18A 139.7(5) . . . . ?
O4A C17A N7A K2 -111.5(4) . . . . ?
N6A C17A N7A K2 62.7(4) . . . . ?
K2 C17A N7A K2 0.0 . . . . ?
C17A N7A C18A C19A 58.2(7) . . . . ?
K2 N7A C18A C19A 171.2(4) . . . . ?
C17A N7A C18A C20A 176.4(6) . . . . ?
K2 N7A C18A C20A -70.6(7) . . . . ?
C17A N7A C18A C21A -63.7(7) . . . . ?
K2 N7A C18A C21A 49.3(6) . . . . ?
O1B Zn1B N1B C8B 95.5(42) . . . . ?
N2B Zn1B N1B C8B -103.2(3) . . . . ?
N4B Zn1B N1B C8B 24.1(3) . . . . ?
N6B Zn1B N1B C8B 134.4(3) . . . . ?
K1 Zn1B N1B C8B 80.9(3) . . . . ?
O1B Zn1B N1B C1B -145.0(41) . . . . ?
N2B Zn1B N1B C1B 16.3(3) . . . . ?
N4B Zn1B N1B C1B 143.6(3) . . . . ?
N6B Zn1B N1B C1B -106.1(3) . . . . ?
K1 Zn1B N1B C1B -159.6(3) . . . . ?
O1B Zn1B N1B C15B -25.2(43) . . . . ?
N2B Zn1B N1B C15B 136.1(3) . . . . ?
N4B Zn1B N1B C15B -96.6(3) . . . . ?
N6B Zn1B N1B C15B 13.7(3) . . . . ?
K1 Zn1B N1B C15B -39.8(3) . . . . ?
C8B N1B C1B C2B 74.9(5) . . . . ?
C15B N1B C1B C2B -153.6(4) . . . . ?
Zn1B N1B C1B C2B -38.4(4) . . . . ?
N1B C1B C2B N2B 48.3(5) . . . . ?
C1B C2B N2B C3B 153.0(4) . . . . ?
C1B C2B N2B Zn1B -32.8(5) . . . . ?
O1B Zn1B N2B C3B 1.6(4) . . . . ?
N4B Zn1B N2B C3B 112.4(4) . . . . ?
N6B Zn1B N2B C3B -105.9(4) . . . . ?
N1B Zn1B N2B C3B -177.8(4) . . . . ?
K1 Zn1B N2B C3B -137.0(8) . . . . ?
O1B Zn1B N2B C2B -171.1(3) . . . . ?
N4B Zn1B N2B C2B -60.3(3) . . . . ?
N6B Zn1B N2B C2B 81.3(3) . . . . ?
N1B Zn1B N2B C2B 9.5(3) . . . . ?
K1 Zn1B N2B C2B 50.3(11) . . . . ?
C2B N2B C3B O2B -0.1(7) . . . . ?
Zn1B N2B C3B O2B -172.9(3) . . . . ?
C2B N2B C3B N3B -177.8(4) . . . . ?
Zn1B N2B C3B N3B 9.3(7) . . . . ?
N2B C3B O2B K4 9.7(11) . . . . ?
N3B C3B O2B K4 -172.6(5) . . . . ?
O2B C3B N3B C4B -5.9(10) . . . . ?
N2B C3B N3B C4B 172.0(6) . . . . ?
C3B N3B C4B C7B 178.6(7) . . . . ?
C3B N3B C4B C5B -61.8(9) . . . . ?
C3B N3B C4B C6B 58.2(9) . . . . ?
C1B N1B C8B C9B -158.3(4) . . . . ?
C15B N1B C8B C9B 70.8(5) . . . . ?
Zn1B N1B C8B C9B -44.2(4) . . . . ?
N1B C8B C9B N4B 46.4(5) . . . . ?
C8B C9B N4B C10B 166.1(4) . . . . ?
C8B C9B N4B Zn1B -22.4(4) . . . . ?
C8B C9B N4B K1 -113.6(3) . . . . ?
O1B Zn1B N4B C10B -9.2(4) . . . . ?
N2B Zn1B N4B C10B -120.8(4) . . . . ?
N6B Zn1B N4B C10B 93.8(4) . . . . ?
N1B Zn1B N4B C10B 169.1(4) . . . . ?
K1 Zn1B N4B C10B 66.1(4) . . . . ?
O1B Zn1B N4B C9B -179.0(3) . . . . ?
N2B Zn1B N4B C9B 69.4(3) . . . . ?
N6B Zn1B N4B C9B -75.9(3) . . . . ?
N1B Zn1B N4B C9B -0.7(3) . . . . ?
K1 Zn1B N4B C9B -103.7(3) . . . . ?
O1B Zn1B N4B K1 -75.33(11) . . . . ?
N2B Zn1B N4B K1 173.09(13) . . . . ?
N6B Zn1B N4B K1 27.73(14) . . . . ?
N1B Zn1B N4B K1 103.00(12) . . . . ?
K1 Zn1B N4B K1 0.0 . . . . ?
C9B N4B C10B O3B -6.9(7) . . . . ?
Zn1B N4B C10B O3B -176.8(3) . . . . ?
K1 N4B C10B O3B -106.7(5) . . . . ?
C9B N4B C10B N5B 168.2(4) . . . . ?
Zn1B N4B C10B N5B -1.7(6) . . . . ?
K1 N4B C10B N5B 68.4(4) . . . . ?
C9B N4B C10B K1 99.8(3) . . . . ?
Zn1B N4B C10B K1 -70.1(3) . . . . ?
K1 N4B C10B K1 0.0 . . . . ?
N4B C10B O3B K3 -63.8(28) . . . . ?
N5B C10B O3B K3 121.3(24) . . . . ?
K1 C10B O3B K3 -154.0(24) . . . . ?
O3B C10B N5B C11B -18.6(8) . . . . ?
N4B C10B N5B C11B 166.0(5) . . . . ?
K1 C10B N5B C11B -123.8(5) . . . . ?
O3B C10B N5B K1 105.3(4) . . . . ?
N4B C10B N5B K1 -70.1(4) . . . . ?
K1 C10B N5B K1 0.0 . . . . ?
C10B N5B C11B C12B -51.5(8) . . . . ?
K1 N5B C11B C12B -151.1(5) . . . . ?
C10B N5B C11B C14B -172.4(5) . . . . ?
K1 N5B C11B C14B 88.1(5) . . . . ?
C10B N5B C11B C13B 71.3(7) . . . . ?
K1 N5B C11B C13B -28.3(6) . . . . ?
C8B N1B C15B C16B -152.2(4) . . . . ?
C1B N1B C15B C16B 76.7(5) . . . . ?
Zn1B N1B C15B C16B -38.2(4) . . . . ?
N1B C15B C16B N6B 52.7(5) . . . . ?
C15B C16B N6B C17B 160.5(4) . . . . ?
C15B C16B N6B Zn1B -39.4(4) . . . . ?
C15B C16B N6B K1 60.3(4) . . . . ?
O1B Zn1B N6B C17B -10.7(4) . . . . ?
N2B Zn1B N6B C17B 98.3(4) . . . . ?
N4B Zn1B N6B C17B -114.6(4) . . . . ?
N1B Zn1B N6B C17B 170.4(4) . . . . ?
K1 Zn1B N6B C17B -85.7(4) . . . . ?
O1B Zn1B N6B C16B -166.8(3) . . . . ?
N2B Zn1B N6B C16B -57.8(3) . . . . ?
N4B Zn1B N6B C16B 89.4(3) . . . . ?
N1B Zn1B N6B C16B 14.3(3) . . . . ?
K1 Zn1B N6B C16B 118.2(3) . . . . ?
O1B Zn1B N6B K1 74.94(12) . . . . ?
N2B Zn1B N6B K1 -176.06(12) . . . . ?
N4B Zn1B N6B K1 -28.87(14) . . . . ?
N1B Zn1B N6B K1 -103.96(12) . . . . ?
K1 Zn1B N6B K1 0.0 . . . . ?
C16B N6B C17B O4B 2.6(6) . . . . ?
Zn1B N6B C17B O4B -153.5(3) . . . . ?
K1 N6B C17B O4B 121.0(4) . . . . ?
C16B N6B C17B N7B -172.3(4) . . . . ?
Zn1B N6B C17B N7B 31.7(5) . . . . ?
K1 N6B C17B N7B -53.9(3) . . . . ?
C16B N6B C17B K1 -118.4(3) . . . . ?
Zn1B N6B C17B K1 85.6(3) . . . . ?
K1 N6B C17B K1 0.000(2) . . . . ?
N6B C17B O4B K3 -21.3(12) . . . 1_565 ?
N7B C17B O4B K3 153.3(7) . . . 1_565 ?
K1 C17B O4B K3 65.8(10) . . . 1_565 ?
O4B C17B N7B C18B 19.8(6) . . . . ?
N6B C17B N7B C18B -165.0(4) . . . . ?
K1 C17B N7B C18B 142.8(4) . . . . ?
O4B C17B N7B K1 -122.9(4) . . . . ?
N6B C17B N7B K1 52.3(3) . . . . ?
K1 C17B N7B K1 0.000(2) . . . . ?
C17B N7B C18B C19B 179.5(4) . . . . ?
K1 N7B C18B C19B -60.2(5) . . . . ?
C17B N7B C18B C21B 60.3(6) . . . . ?
K1 N7B C18B C21B -179.3(3) . . . . ?
C17B N7B C18B C20B -61.9(6) . . . . ?
K1 N7B C18B C20B 58.4(5) . . . . ?
C17B N6B K1 O1H -24.3(3) . . . . ?
C16B N6B K1 O1H 91.0(3) . . . . ?
Zn1B N6B K1 O1H -154.03(15) . . . . ?
C17B N6B K1 O1G' -121.9(3) . . . . ?
C16B N6B K1 O1G' -6.6(3) . . . . ?
Zn1B N6B K1 O1G' 108.38(14) . . . . ?
C17B N6B K1 O1G -121.9(3) . . . . ?
C16B N6B K1 O1G -6.6(3) . . . . ?
Zn1B N6B K1 O1G 108.38(14) . . . . ?
C17B N6B K1 N5B 111.9(2) . . . . ?
C16B N6B K1 N5B -132.8(3) . . . . ?
Zn1B N6B K1 N5B -17.85(12) . . . . ?
C17B N6B K1 N7B 29.2(2) . . . . ?
C16B N6B K1 N7B 144.5(3) . . . . ?
Zn1B N6B K1 N7B -100.5(2) . . . . ?
C17B N6B K1 C10B 138.7(3) . . . . ?
C16B N6B K1 C10B -106.1(3) . . . . ?
Zn1B N6B K1 C10B 8.94(13) . . . . ?
C17B N6B K1 N4B 149.6(3) . . . . ?
C16B N6B K1 N4B -95.1(3) . . . . ?
Zn1B N6B K1 N4B 19.89(10) . . . . ?
C17B N6B K1 C17B 0.000(4) . . . . ?
C16B N6B K1 C17B 115.3(4) . . . . ?
Zn1B N6B K1 C17B -129.8(3) . . . . ?
C17B N6B K1 C1G -118.3(4) . . . . ?
C16B N6B K1 C1G -3.0(4) . . . . ?
Zn1B N6B K1 C1G 112.0(3) . . . . ?
C17B N6B K1 Zn1B 129.8(3) . . . . ?
C16B N6B K1 Zn1B -115.0(3) . . . . ?
Zn1B N6B K1 Zn1B 0.0 . . . . ?
C10B N5B K1 O1H -132.5(3) . . . . ?
C11B N5B K1 O1H -7.9(4) . . . . ?
C10B N5B K1 O1G' -21.6(3) . . . . ?
C11B N5B K1 O1G' 103.0(4) . . . . ?
C10B N5B K1 O1G -21.6(3) . . . . ?
C11B N5B K1 O1G 103.0(4) . . . . ?
C10B N5B K1 N6B 86.5(3) . . . . ?
C11B N5B K1 N6B -148.9(4) . . . . ?
C10B N5B K1 N7B 131.8(3) . . . . ?
C11B N5B K1 N7B -103.6(4) . . . . ?
C10B N5B K1 C10B 0.0 . . . . ?
C11B N5B K1 C10B 124.6(5) . . . . ?
C10B N5B K1 N4B 32.2(2) . . . . ?
C11B N5B K1 N4B 156.8(4) . . . . ?
C10B N5B K1 C17B 110.5(3) . . . . ?
C11B N5B K1 C17B -124.9(4) . . . . ?
C10B N5B K1 C1G -43.1(4) . . . . ?
C11B N5B K1 C1G 81.5(5) . . . . ?
C10B N5B K1 Zn1B 74.3(2) . . . . ?
C11B N5B K1 Zn1B -161.1(4) . . . . ?
C17B N7B K1 O1H 112.6(3) . . . . ?
C18B N7B K1 O1H -21.2(4) . . . . ?
C17B N7B K1 O1G' 18.3(3) . . . . ?
C18B N7B K1 O1G' -115.5(4) . . . . ?
C17B N7B K1 O1G 18.3(3) . . . . ?
C18B N7B K1 O1G -115.5(4) . . . . ?
C17B N7B K1 N6B -28.2(2) . . . . ?
C18B N7B K1 N6B -162.0(4) . . . . ?
C17B N7B K1 N5B -127.0(2) . . . . ?
C18B N7B K1 N5B 99.2(4) . . . . ?
C17B N7B K1 C10B -106.5(3) . . . . ?
C18B N7B K1 C10B 119.7(4) . . . . ?
C17B N7B K1 N4B -82.5(2) . . . . ?
C18B N7B K1 N4B 143.7(4) . . . . ?
C17B N7B K1 C17B 0.000(4) . . . . ?
C18B N7B K1 C17B -133.8(5) . . . . ?
C17B N7B K1 C1G 43.9(7) . . . . ?
C18B N7B K1 C1G -89.8(7) . . . . ?
C17B N7B K1 Zn1B -70.3(2) . . . . ?
C18B N7B K1 Zn1B 156.0(4) . . . . ?
O3B C10B K1 O1H -51.4(4) . . . . ?
N4B C10B K1 O1H -174.9(2) . . . . ?
N5B C10B K1 O1H 65.4(3) . . . . ?
O3B C10B K1 O1G' 45.1(3) . . . . ?
N4B C10B K1 O1G' -78.4(3) . . . . ?
N5B C10B K1 O1G' 162.0(3) . . . . ?
O3B C10B K1 O1G 45.1(3) . . . . ?
N4B C10B K1 O1G -78.4(3) . . . . ?
N5B C10B K1 O1G 162.0(3) . . . . ?
O3B C10B K1 N6B 147.7(3) . . . . ?
N4B C10B K1 N6B 24.2(3) . . . . ?
N5B C10B K1 N6B -95.4(3) . . . . ?
O3B C10B K1 N5B -116.9(5) . . . . ?
N4B C10B K1 N5B 119.6(4) . . . . ?
N5B C10B K1 N5B 0.0 . . . . ?
O3B C10B K1 N7B -167.6(3) . . . . ?
N4B C10B K1 N7B 68.9(3) . . . . ?
N5B C10B K1 N7B -50.8(3) . . . . ?
O3B C10B K1 N4B 123.5(5) . . . . ?
N4B C10B K1 N4B 0.000(1) . . . . ?
N5B C10B K1 N4B -119.6(4) . . . . ?
O3B C10B K1 C17B 165.3(3) . . . . ?
N4B C10B K1 C17B 41.8(3) . . . . ?
N5B C10B K1 C17B -77.8(3) . . . . ?
O3B C10B K1 C1G 26.5(4) . . . . ?
N4B C10B K1 C1G -97.0(4) . . . . ?
N5B C10B K1 C1G 143.3(3) . . . . ?
O3B C10B K1 Zn1B 154.1(4) . . . . ?
N4B C10B K1 Zn1B 30.6(2) . . . . ?
N5B C10B K1 Zn1B -89.1(3) . . . . ?
C10B N4B K1 O1H 11.0(5) . . . . ?
C9B N4B K1 O1H -100.0(5) . . . . ?
Zn1B N4B K1 O1H 145.1(4) . . . . ?
C10B N4B K1 O1G' 104.2(3) . . . . ?
C9B N4B K1 O1G' -6.8(3) . . . . ?
Zn1B N4B K1 O1G' -121.79(14) . . . . ?
C10B N4B K1 O1G 104.2(3) . . . . ?
C9B N4B K1 O1G -6.8(3) . . . . ?
Zn1B N4B K1 O1G -121.79(14) . . . . ?
C10B N4B K1 N6B -154.1(3) . . . . ?
C9B N4B K1 N6B 94.9(3) . . . . ?
Zn1B N4B K1 N6B -20.05(10) . . . . ?
C10B N4B K1 N5B -33.7(3) . . . . ?
C9B N4B K1 N5B -144.7(3) . . . . ?
Zn1B N4B K1 N5B 100.4(2) . . . . ?
C10B N4B K1 N7B -115.7(3) . . . . ?
C9B N4B K1 N7B 133.3(2) . . . . ?
Zn1B N4B K1 N7B 18.35(12) . . . . ?
C10B N4B K1 C10B 0.000(1) . . . . ?
C9B N4B K1 C10B -111.0(4) . . . . ?
Zn1B N4B K1 C10B 134.0(3) . . . . ?
C10B N4B K1 C17B -141.6(3) . . . . ?
C9B N4B K1 C17B 107.4(3) . . . . ?
Zn1B N4B K1 C17B -7.59(13) . . . . ?
C10B N4B K1 C1G 87.9(3) . . . . ?
C9B N4B K1 C1G -23.1(3) . . . . ?
Zn1B N4B K1 C1G -138.0(2) . . . . ?
C10B N4B K1 Zn1B -134.0(3) . . . . ?
C9B N4B K1 Zn1B 115.0(3) . . . . ?
Zn1B N4B K1 Zn1B 0.0 . . . . ?
O4B C17B K1 O1H 41.9(4) . . . . ?
N6B C17B K1 O1H 160.5(2) . . . . ?
N7B C17B K1 O1H -72.0(3) . . . . ?
O4B C17B K1 O1G' -53.1(4) . . . . ?
N6B C17B K1 O1G' 65.5(3) . . . . ?
N7B C17B K1 O1G' -167.1(2) . . . . ?
O4B C17B K1 O1G -53.1(4) . . . . ?
N6B C17B K1 O1G 65.5(3) . . . . ?
N7B C17B K1 O1G -167.1(2) . . . . ?
O4B C17B K1 N6B -118.6(5) . . . . ?
N6B C17B K1 N6B 0.000(4) . . . . ?
N7B C17B K1 N6B 127.4(4) . . . . ?
O4B C17B K1 N5B 169.2(4) . . . . ?
N6B C17B K1 N5B -72.1(2) . . . . ?
N7B C17B K1 N5B 55.3(2) . . . . ?
O4B C17B K1 N7B 113.9(5) . . . . ?
N6B C17B K1 N7B -127.4(4) . . . . ?
N7B C17B K1 N7B 0.000(4) . . . . ?
O4B C17B K1 C10B -163.8(4) . . . . ?
N6B C17B K1 C10B -45.1(3) . . . . ?
N7B C17B K1 C10B 82.3(3) . . . . ?
O4B C17B K1 N4B -146.9(4) . . . . ?
N6B C17B K1 N4B -28.3(2) . . . . ?
N7B C17B K1 N4B 99.1(2) . . . . ?
O4B C17B K1 C1G -40.3(6) . . . . ?
N6B C17B K1 C1G 78.4(5) . . . . ?
N7B C17B K1 C1G -154.2(4) . . . . ?
O4B C17B K1 Zn1B -152.4(4) . . . . ?
N6B C17B K1 Zn1B -33.7(2) . . . . ?
N7B C17B K1 Zn1B 93.7(2) . . . . ?
O1B Zn1B K1 O1H -45.5(3) . . . . ?
N2B Zn1B K1 O1H 93.8(10) . . . . ?
N4B Zn1B K1 O1H -151.9(3) . . . . ?
N6B Zn1B K1 O1H 60.7(3) . . . . ?
N1B Zn1B K1 O1H 134.1(3) . . . . ?
O1B Zn1B K1 O1G' 171.43(15) . . . . ?
N2B Zn1B K1 O1G' -49.3(9) . . . . ?
N4B Zn1B K1 O1G' 65.0(2) . . . . ?
N6B Zn1B K1 O1G' -82.4(2) . . . . ?
N1B Zn1B K1 O1G' -9.01(15) . . . . ?
O1B Zn1B K1 O1G 171.43(15) . . . . ?
N2B Zn1B K1 O1G -49.3(9) . . . . ?
N4B Zn1B K1 O1G 65.0(2) . . . . ?
N6B Zn1B K1 O1G -82.4(2) . . . . ?
N1B Zn1B K1 O1G -9.01(15) . . . . ?
O1B Zn1B K1 N6B -106.16(14) . . . . ?
N2B Zn1B K1 N6B 33.1(9) . . . . ?
N4B Zn1B K1 N6B 147.4(2) . . . . ?
N6B Zn1B K1 N6B 0.0 . . . . ?
N1B Zn1B K1 N6B 73.40(14) . . . . ?
O1B Zn1B K1 N5B 53.27(13) . . . . ?
N2B Zn1B K1 N5B -167.5(9) . . . . ?
N4B Zn1B K1 N5B -53.14(14) . . . . ?
N6B Zn1B K1 N5B 159.43(14) . . . . ?
N1B Zn1B K1 N5B -127.17(13) . . . . ?
O1B Zn1B K1 N7B -52.64(12) . . . . ?
N2B Zn1B K1 N7B 86.6(9) . . . . ?
N4B Zn1B K1 N7B -159.05(14) . . . . ?
N6B Zn1B K1 N7B 53.52(13) . . . . ?
N1B Zn1B K1 N7B 126.92(12) . . . . ?
O1B Zn1B K1 C10B 84.53(14) . . . . ?
N2B Zn1B K1 C10B -136.2(9) . . . . ?
N4B Zn1B K1 C10B -21.9(2) . . . . ?
N6B Zn1B K1 C10B -169.3(2) . . . . ?
N1B Zn1B K1 C10B -95.91(14) . . . . ?
O1B Zn1B K1 N4B 106.41(14) . . . . ?
N2B Zn1B K1 N4B -114.3(9) . . . . ?
N4B Zn1B K1 N4B 0.000(1) . . . . ?
N6B Zn1B K1 N4B -147.4(2) . . . . ?
N1B Zn1B K1 N4B -74.03(14) . . . . ?
O1B Zn1B K1 C17B -82.78(13) . . . . ?
N2B Zn1B K1 C17B 56.5(9) . . . . ?
N4B Zn1B K1 C17B 170.8(2) . . . . ?
N6B Zn1B K1 C17B 23.38(14) . . . . ?
N1B Zn1B K1 C17B 96.78(13) . . . . ?
O1B Zn1B K1 C1G 161.0(3) . . . . ?
N2B Zn1B K1 C1G -59.7(10) . . . . ?
N4B Zn1B K1 C1G 54.6(3) . . . . ?
N6B Zn1B K1 C1G -92.8(3) . . . . ?
N1B Zn1B K1 C1G -19.4(3) . . . . ?
C10A N4A K2 O1J' 14.9(4) . . . . ?
C9A N4A K2 O1J' -100.1(4) . . . . ?
Zn1A N4A K2 O1J' 145.9(3) . . . . ?
C10A N4A K2 O1K' 102.1(3) . . . . ?
C9A N4A K2 O1K' -12.9(3) . . . . ?
Zn1A N4A K2 O1K' -126.9(2) . . . . ?
C10A N4A K2 N5A -30.6(2) . . . . ?
C9A N4A K2 N5A -145.6(3) . . . . ?
Zn1A N4A K2 N5A 100.42(15) . . . . ?
C10A N4A K2 N6A -150.5(2) . . . . ?
C9A N4A K2 N6A 94.5(3) . . . . ?
Zn1A N4A K2 N6A -19.48(10) . . . . ?
C10A N4A K2 N7A -112.2(2) . . . . ?
C9A N4A K2 N7A 132.8(3) . . . . ?
Zn1A N4A K2 N7A 18.78(12) . . . . ?
C10A N4A K2 C17A -138.8(3) . . . . ?
C9A N4A K2 C17A 106.2(3) . . . . ?
Zn1A N4A K2 C17A -7.80(13) . . . . ?
C10A N4A K2 C10A 0.0 . . . . ?
C9A N4A K2 C10A -115.0(4) . . . . ?
Zn1A N4A K2 C10A 131.0(3) . . . . ?
C10A N4A K2 Zn1A -131.0(3) . . . . ?
C9A N4A K2 Zn1A 114.0(3) . . . . ?
Zn1A N4A K2 Zn1A 0.0 . . . . ?
C10A N5A K2 O1J' -126.6(3) . . . . ?
C11A N5A K2 O1J' 2.9(4) . . . . ?
C10A N5A K2 O1K' -29.5(3) . . . . ?
C11A N5A K2 O1K' 100.0(4) . . . . ?
C10A N5A K2 N4A 29.0(2) . . . . ?
C11A N5A K2 N4A 158.5(4) . . . . ?
C10A N5A K2 N6A 84.3(2) . . . . ?
C11A N5A K2 N6A -146.2(3) . . . . ?
C10A N5A K2 N7A 129.1(2) . . . . ?
C11A N5A K2 N7A -101.4(4) . . . . ?
C10A N5A K2 C17A 108.7(2) . . . . ?
C11A N5A K2 C17A -121.8(4) . . . . ?
C10A N5A K2 C10A 0.000(2) . . . . ?
C11A N5A K2 C10A 129.5(5) . . . . ?
C10A N5A K2 Zn1A 70.8(2) . . . . ?
C11A N5A K2 Zn1A -159.7(4) . . . . ?
C17A N6A K2 O1J' -14.8(4) . . . . ?
C16A N6A K2 O1J' 97.5(3) . . . . ?
Zn1A N6A K2 O1J' -147.6(2) . . . . ?
C17A N6A K2 O1K' -122.6(3) . . . . ?
C16A N6A K2 O1K' -10.3(3) . . . . ?
Zn1A N6A K2 O1K' 104.65(15) . . . . ?
C17A N6A K2 N4A 152.1(3) . . . . ?
C16A N6A K2 N4A -95.5(3) . . . . ?
Zn1A N6A K2 N4A 19.39(10) . . . . ?
C17A N6A K2 N5A 112.8(3) . . . . ?
C16A N6A K2 N5A -134.9(3) . . . . ?
Zn1A N6A K2 N5A -19.99(12) . . . . ?
C17A N6A K2 N7A 31.9(3) . . . . ?
C16A N6A K2 N7A 144.2(3) . . . . ?
Zn1A N6A K2 N7A -100.9(2) . . . . ?
C17A N6A K2 C17A 0.000(1) . . . . ?
C16A N6A K2 C17A 112.3(4) . . . . ?
Zn1A N6A K2 C17A -132.7(3) . . . . ?
C17A N6A K2 C10A 139.8(3) . . . . ?
C16A N6A K2 C10A -107.9(3) . . . . ?
Zn1A N6A K2 C10A 7.02(12) . . . . ?
C17A N6A K2 Zn1A 132.7(3) . . . . ?
C16A N6A K2 Zn1A -114.9(3) . . . . ?
Zn1A N6A K2 Zn1A 0.0 . . . . ?
C17A N7A K2 O1J' 121.6(3) . . . . ?
C18A N7A K2 O1J' -7.9(5) . . . . ?
C17A N7A K2 O1K' 15.3(4) . . . . ?
C18A N7A K2 O1K' -114.2(5) . . . . ?
C17A N7A K2 N4A -85.5(3) . . . . ?
C18A N7A K2 N4A 145.0(4) . . . . ?
C17A N7A K2 N5A -131.6(3) . . . . ?
C18A N7A K2 N5A 98.9(4) . . . . ?
C17A N7A K2 N6A -30.6(2) . . . . ?
C18A N7A K2 N6A -160.1(5) . . . . ?
C17A N7A K2 C17A 0.0 . . . . ?
C18A N7A K2 C17A -129.5(6) . . . . ?
C17A N7A K2 C10A -110.1(3) . . . . ?
C18A N7A K2 C10A 120.4(4) . . . . ?
C17A N7A K2 Zn1A -72.9(3) . . . . ?
C18A N7A K2 Zn1A 157.7(5) . . . . ?
O4A C17A K2 O1J' 47.8(4) . . . . ?
N6A C17A K2 O1J' 169.8(3) . . . . ?
N7A C17A K2 O1J' -67.4(3) . . . . ?
O4A C17A K2 O1K' -54.8(4) . . . . ?
N6A C17A K2 O1K' 67.1(3) . . . . ?
N7A C17A K2 O1K' -170.0(3) . . . . ?
O4A C17A K2 N4A -148.1(3) . . . . ?
N6A C17A K2 N4A -26.2(3) . . . . ?
N7A C17A K2 N4A 96.7(3) . . . . ?
O4A C17A K2 N5A 166.1(3) . . . . ?
N6A C17A K2 N5A -72.0(3) . . . . ?
N7A C17A K2 N5A 50.9(3) . . . . ?
O4A C17A K2 N6A -121.9(5) . . . . ?
N6A C17A K2 N6A 0.000(1) . . . . ?
N7A C17A K2 N6A 122.8(4) . . . . ?
O4A C17A K2 N7A 115.2(5) . . . . ?
N6A C17A K2 N7A -122.8(4) . . . . ?
N7A C17A K2 N7A 0.0 . . . . ?
O4A C17A K2 C10A -166.1(3) . . . . ?
N6A C17A K2 C10A -44.2(3) . . . . ?
N7A C17A K2 C10A 78.7(3) . . . . ?
O4A C17A K2 Zn1A -153.7(4) . . . . ?
N6A C17A K2 Zn1A -31.7(2) . . . . ?
N7A C17A K2 Zn1A 91.1(3) . . . . ?
O3A C10A K2 O1J' -49.7(4) . . . . ?
N4A C10A K2 O1J' -170.4(3) . . . . ?
N5A C10A K2 O1J' 63.9(3) . . . . ?
O3A C10A K2 O1K' 41.1(4) . . . . ?
N4A C10A K2 O1K' -79.6(3) . . . . ?
N5A C10A K2 O1K' 154.7(3) . . . . ?
O3A C10A K2 N4A 120.7(5) . . . . ?
N4A C10A K2 N4A 0.0 . . . . ?
N5A C10A K2 N4A -125.7(4) . . . . ?
O3A C10A K2 N5A -113.6(5) . . . . ?
N4A C10A K2 N5A 125.7(4) . . . . ?
N5A C10A K2 N5A 0.000(2) . . . . ?
O3A C10A K2 N6A 148.4(4) . . . . ?
N4A C10A K2 N6A 27.7(2) . . . . ?
N5A C10A K2 N6A -98.0(2) . . . . ?
O3A C10A K2 N7A -167.0(4) . . . . ?
N4A C10A K2 N7A 72.3(2) . . . . ?
N5A C10A K2 N7A -53.4(2) . . . . ?
O3A C10A K2 C17A 166.0(3) . . . . ?
N4A C10A K2 C17A 45.3(3) . . . . ?
N5A C10A K2 C17A -80.4(3) . . . . ?
O3A C10A K2 Zn1A 153.5(4) . . . . ?
N4A C10A K2 Zn1A 32.7(2) . . . . ?
N5A C10A K2 Zn1A -92.9(2) . . . . ?
O1A Zn1A K2 O1J' -6.9(4) . . . . ?
N2A Zn1A K2 O1J' -150.4(9) . . . . ?
N4A Zn1A K2 O1J' -112.7(4) . . . . ?
N6A Zn1A K2 O1J' 98.9(4) . . . . ?
N1A Zn1A K2 O1J' 173.1(4) . . . . ?
O1A Zn1A K2 O1K' 165.5(2) . . . . ?
N2A Zn1A K2 O1K' 21.9(9) . . . . ?
N4A Zn1A K2 O1K' 59.7(2) . . . . ?
N6A Zn1A K2 O1K' -88.8(2) . . . . ?
N1A Zn1A K2 O1K' -14.5(2) . . . . ?
O1A Zn1A K2 N4A 105.78(14) . . . . ?
N2A Zn1A K2 N4A -37.8(9) . . . . ?
N4A Zn1A K2 N4A 0.000(1) . . . . ?
N6A Zn1A K2 N4A -148.4(2) . . . . ?
N1A Zn1A K2 N4A -74.23(14) . . . . ?
O1A Zn1A K2 N5A 51.56(12) . . . . ?
N2A Zn1A K2 N5A -92.0(9) . . . . ?
N4A Zn1A K2 N5A -54.21(13) . . . . ?
N6A Zn1A K2 N5A 157.34(14) . . . . ?
N1A Zn1A K2 N5A -128.44(12) . . . . ?
O1A Zn1A K2 N6A -105.78(14) . . . . ?
N2A Zn1A K2 N6A 110.7(9) . . . . ?
N4A Zn1A K2 N6A 148.4(2) . . . . ?
N6A Zn1A K2 N6A 0.0 . . . . ?
N1A Zn1A K2 N6A 74.22(15) . . . . ?
O1A Zn1A K2 N7A -52.82(12) . . . . ?
N2A Zn1A K2 N7A 163.6(9) . . . . ?
N4A Zn1A K2 N7A -158.60(14) . . . . ?
N6A Zn1A K2 N7A 52.96(14) . . . . ?
N1A Zn1A K2 N7A 127.18(13) . . . . ?
O1A Zn1A K2 C17A -83.53(13) . . . . ?
N2A Zn1A K2 C17A 132.9(9) . . . . ?
N4A Zn1A K2 C17A 170.70(15) . . . . ?
N6A Zn1A K2 C17A 22.25(15) . . . . ?
N1A Zn1A K2 C17A 96.47(14) . . . . ?
O1A Zn1A K2 C10A 82.64(13) . . . . ?
N2A Zn1A K2 C10A -60.9(9) . . . . ?
N4A Zn1A K2 C10A -23.14(14) . . . . ?
N6A Zn1A K2 C10A -171.58(15) . . . . ?
N1A Zn1A K2 C10A -97.37(14) . . . . ?
C10B O3B K3 O2A 158.9(26) . . . 4_656 ?
C10B O3B K3 O4B -63.5(26) . . . 1_545 ?
C10B O3B K3 O1F 57.1(26) . . . . ?
C3B O2B K4 O4A -90.4(7) . . . 1_565 ?
C3B O2B K4 O3A 46.9(7) . . . . ?
C3B O2B K4 O1I 161.3(7) . . . . ?
C3B O2B K4 O1I' 161.3(7) . . . . ?
C10A O3A K4 O4A -140.8(10) . . . 1_565 ?
C10A O3A K4 O2B 81.7(10) . . . . ?
C10A O3A K4 O1I -22.3(10) . . . . ?
C10A O3A K4 O1I' -22.3(10) . . . . ?
O1D C1D N1D C3D -5.0(13) . . . . ?
C2D C1D N1D C3D 175.9(8) . . . . ?
O1D C1D N1D C4D 179.7(7) . . . . ?
C2D C1D N1D C4D 0.6(12) . . . . ?
O1E C1E N1E C3E 7.0(12) . . . . ?
C2E C1E N1E C3E -177.8(7) . . . . ?
O1E C1E N1E C4E -178.1(7) . . . . ?
C2E C1E N1E C4E -2.9(11) . . . . ?
O3B K3 O1F C1F 119.6(7) . . . . ?
O2A K3 O1F C1F 0.1(8) 4_656 . . . ?
O4B K3 O1F C1F -118.2(7) 1_545 . . . ?
K3 O1F C1F N1F -85.4(10) . . . . ?
K3 O1F C1F C2F 95.9(8) . . . . ?
O1F C1F N1F C4F -178.6(7) . . . . ?
C2F C1F N1F C4F 0.2(11) . . . . ?
O1F C1F N1F C3F 7.2(11) . . . . ?
C2F C1F N1F C3F -174.1(6) . . . . ?
O1H K1 O1G C1G 41.0(9) . . . . ?
O1G' K1 O1G C1G 0.0(1000) . . . . ?
N6B K1 O1G C1G 170.2(9) . . . . ?
N5B K1 O1G C1G -85.2(9) . . . . ?
N7B K1 O1G C1G 138.1(9) . . . . ?
C10B K1 O1G C1G -94.9(9) . . . . ?
N4B K1 O1G C1G -120.1(9) . . . . ?
C17B K1 O1G C1G 146.8(9) . . . . ?
C1G K1 O1G C1G 0.000(15) . . . . ?
Zn1B K1 O1G C1G -152.6(9) . . . . ?
K1 O1G C1G N1G -146.0(15) . . . . ?
K1 O1G C1G C2G 28.1(28) . . . . ?
K1 O1G C1G K1 0.000(8) . . . . ?
O1H K1 C1G O1G -137.1(9) . . . . ?
O1G' K1 C1G O1G 0.00(2) . . . . ?
O1G K1 C1G O1G 0.00(2) . . . . ?
N6B K1 C1G O1G -11.1(10) . . . . ?
N5B K1 C1G O1G 106.3(8) . . . . ?
N7B K1 C1G O1G -63.2(13) . . . . ?
C10B K1 C1G O1G 88.1(9) . . . . ?
N4B K1 C1G O1G 62.0(9) . . . . ?
C17B K1 C1G O1G -40.0(11) . . . . ?
Zn1B K1 C1G O1G 32.4(10) . . . . ?
O1H K1 C1G N1G -76.0(24) . . . . ?
O1G' K1 C1G N1G 61.1(22) . . . . ?
O1G K1 C1G N1G 61.1(22) . . . . ?
N6B K1 C1G N1G 50.0(24) . . . . ?
N5B K1 C1G N1G 167.4(23) . . . . ?
N7B K1 C1G N1G -2.0(27) . . . . ?
C10B K1 C1G N1G 149.2(23) . . . . ?
N4B K1 C1G N1G 123.1(23) . . . . ?
C17B K1 C1G N1G 21.1(25) . . . . ?
Zn1B K1 C1G N1G 93.6(24) . . . . ?
O1H K1 C1G C2G 63.8(18) . . . . ?
O1G' K1 C1G C2G -159.1(21) . . . . ?
O1G K1 C1G C2G -159.1(21) . . . . ?
N6B K1 C1G C2G -170.2(18) . . . . ?
N5B K1 C1G C2G -52.8(18) . . . . ?
N7B K1 C1G C2G 137.7(18) . . . . ?
C10B K1 C1G C2G -71.0(18) . . . . ?
N4B K1 C1G C2G -97.2(18) . . . . ?
C17B K1 C1G C2G 160.9(18) . . . . ?
Zn1B K1 C1G C2G -126.7(18) . . . . ?
O1G C1G N1G C4G 176.7(23) . . . . ?
C2G C1G N1G C4G 1.5(33) . . . . ?
K1 C1G N1G C4G 137.0(25) . . . . ?
O1G C1G N1G C3G -5.4(26) . . . . ?
C2G C1G N1G C3G 179.4(15) . . . . ?
K1 C1G N1G C3G -45.1(31) . . . . ?
O1H K1 O1G' C1G' 2.0(12) . . . . ?
O1G K1 O1G' C1G' 0.0(1000) . . . . ?
N6B K1 O1G' C1G' 131.2(12) . . . . ?
N5B K1 O1G' C1G' -124.2(12) . . . . ?
N7B K1 O1G' C1G' 99.1(12) . . . . ?
C10B K1 O1G' C1G' -133.9(12) . . . . ?
N4B K1 O1G' C1G' -159.1(12) . . . . ?
C17B K1 O1G' C1G' 107.8(12) . . . . ?
C1G K1 O1G' C1G' -39.0(13) . . . . ?
Zn1B K1 O1G' C1G' 168.4(12) . . . . ?
K1 O1G' C1G' N1G' 56.9(18) . . . . ?
K1 O1G' C1G' C2G' -117.4(23) . . . . ?
O1G' C1G' N1G' C4G' -174.2(19) . . . . ?
C2G' C1G' N1G' C4G' 1.0(28) . . . . ?
O1G' C1G' N1G' C3G' 4.3(23) . . . . ?
C2G' C1G' N1G' C3G' 179.5(14) . . . . ?
O1G' K1 O1H C1H 20.9(7) . . . . ?
O1G K1 O1H C1H 20.9(7) . . . . ?
N6B K1 O1H C1H -83.1(7) . . . . ?
N5B K1 O1H C1H 150.0(7) . . . . ?
N7B K1 O1H C1H -118.5(7) . . . . ?
C10B K1 O1H C1H 121.6(7) . . . . ?
N4B K1 O1H C1H 114.8(7) . . . . ?
C17B K1 O1H C1H -93.6(7) . . . . ?
C1G K1 O1H C1H 33.4(7) . . . . ?
Zn1B K1 O1H C1H -124.8(7) . . . . ?
K1 O1H C1H N1H 52.2(12) . . . . ?
K1 O1H C1H C2H -134.0(7) . . . . ?
O1H C1H N1H C4H -176.2(6) . . . . ?
C2H C1H N1H C4H 9.4(11) . . . . ?
O1H C1H N1H C3H -5.4(11) . . . . ?
C2H C1H N1H C3H -179.8(6) . . . . ?
O4A K4 O1I C1I -139.9(14) 1_565 . . . ?
O2B K4 O1I C1I -25.8(14) . . . . ?
O3A K4 O1I C1I 98.2(14) . . . . ?
O1I' K4 O1I C1I 0.0(1000) . . . . ?
K4 O1I C1I N1I 112.4(16) . . . . ?
K4 O1I C1I C2I -71.5(31) . . . . ?
O1I C1I N1I C4I 176.5(19) . . . . ?
C2I C1I N1I C4I -0.2(28) . . . . ?
O1I C1I N1I C3I -5.8(26) . . . . ?
C2I C1I N1I C3I 177.5(14) . . . . ?
O4A K4 O1I' C1I' -65.9(10) 1_565 . . . ?
O2B K4 O1I' C1I' 48.2(10) . . . . ?
O3A K4 O1I' C1I' 172.2(9) . . . . ?
O1I K4 O1I' C1I' 0.0(1000) . . . . ?
K4 O1I' C1I' N1I' -139.4(10) . . . . ?
K4 O1I' C1I' C2I' 37.2(29) . . . . ?
O1I' C1I' N1I' C4I' 178.2(20) . . . . ?
C2I' C1I' N1I' C4I' 1.1(30) . . . . ?
O1I' C1I' N1I' C3I' 2.4(26) . . . . ?
C2I' C1I' N1I' C3I' -174.8(14) . . . . ?
O1K' K2 O1J' C1J' 32.5(8) . . . . ?
N4A K2 O1J' C1J' 120.9(8) . . . . ?
N5A K2 O1J' C1J' 153.7(8) . . . . ?
N6A K2 O1J' C1J' -81.6(9) . . . . ?
N7A K2 O1J' C1J' -114.0(8) . . . . ?
C17A K2 O1J' C1J' -88.7(8) . . . . ?
C10A K2 O1J' C1J' 128.4(8) . . . . ?
Zn1A K2 O1J' C1J' -154.6(7) . . . . ?
K2 O1J' C1J' N1J' 45.0(14) . . . . ?
K2 O1J' C1J' C2J' -141.6(7) . . . . ?
O1J' C1J' N1J' C4J' -177.8(7) . . . . ?
C2J' C1J' N1J' C4J' 8.2(12) . . . . ?
O1J' C1J' N1J' C3J' -5.1(12) . . . . ?
C2J' C1J' N1J' C3J' -179.0(6) . . . . ?
O1J' K2 O1K' C1K' 10.8(10) . . . . ?
N4A K2 O1K' C1K' -135.6(10) . . . . ?
N5A K2 O1K' C1K' -97.2(10) . . . . ?
N6A K2 O1K' C1K' 154.5(10) . . . . ?
N7A K2 O1K' C1K' 122.2(10) . . . . ?
C17A K2 O1K' C1K' 129.9(10) . . . . ?
C10A K2 O1K' C1K' -110.3(10) . . . . ?
Zn1A K2 O1K' C1K' -166.6(10) . . . . ?
K2 O1K' C1K' N1K' 47.2(20) . . . . ?
K2 O1K' C1K' C2K' -121.2(10) . . . . ?
O1K' C1K' N1K' C4K' -176.8(11) . . . . ?
C2K' C1K' N1K' C4K' -6.4(19) . . . . ?
O1K' C1K' N1K' C3K' 10.8(18) . . . . ?
C2K' C1K' N1K' C3K' -178.9(7) . . . . ?
