#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179355 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/52/4325202.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_4325202
loop_
_publ_author_name
'Mark Irwin'
'Tobias Krämer'
'John E. McGrady'
'Jose M. Goicoechea'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
 On the Structural and Electronic Properties of
 [Zn2(4,4'-bipyridine)(mes)4]n- (n= 0-2), a Homologous Series of
 Bimetallic Complexes Bridged by Neutral, Anionic, and Dianionic
 4,4'-Bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5006
_journal_page_last               5014
_journal_paper_doi               10.1021/ic200241d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C46 H52 N2 Zn2, C20 H40 K O8'
_chemical_formula_sum            'C66 H92 K N2 O8 Zn2'
_chemical_formula_weight         1211.26
_chemical_name_systematic
; 
[K(18-crown-6)THF2][Zn2(4,4'-bipy)(Mes)4]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.439(1)
_cell_angle_beta                 109.127(1)
_cell_angle_gamma                98.547(1)
_cell_formula_units_Z            4
_cell_length_a                   19.7748(3)
_cell_length_b                   20.6378(3)
_cell_length_c                   21.1360(3)
_cell_measurement_reflns_used    140756
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     6666.9(2)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41137
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.36
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         23111
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+1.6237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                17422
_reflns_number_total             23111
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic200241d_si_002_2.cif
_cod_data_source_block           2a
_cod_database_code               4325202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.264727(19) -0.064396(19) -0.19074(2) 0.04658(10) Uani 1 1 d . . .
Zn2 Zn 0.237192(18) 0.539233(19) 0.13930(2) 0.04432(9) Uani 1 1 d . . .
N11 N 0.25554(14) 0.04443(14) -0.13725(16) 0.0502(6) Uani 1 1 d . . .
N12 N 0.25125(13) 0.43359(14) 0.08819(15) 0.0471(5) Uani 1 1 d . . .
C11 C 0.28600(17) 0.10307(17) -0.14364(18) 0.0491(7) Uani 1 1 d . . .
H11 H 0.3086 0.0912 -0.1792 0.059 Uiso 1 1 calc R . .
C12 C 0.28632(17) 0.17774(17) -0.10252(18) 0.0485(7) Uani 1 1 d . . .
H12 H 0.3075 0.2152 -0.1115 0.058 Uiso 1 1 calc R . .
C13 C 0.25561(15) 0.20106(17) -0.04634(17) 0.0440(6) Uani 1 1 d . . .
C14 C 0.22317(17) 0.13877(17) -0.0409(2) 0.0523(7) Uani 1 1 d . . .
H14 H 0.2004 0.1488 -0.0056 0.063 Uiso 1 1 calc R . .
C15 C 0.22402(19) 0.06510(18) -0.0852(2) 0.0562(8) Uani 1 1 d . . .
H15 H 0.2012 0.0255 -0.0796 0.067 Uiso 1 1 calc R . .
C16 C 0.25634(15) 0.27890(16) 0.00032(17) 0.0427(6) Uani 1 1 d . . .
C17 C 0.23357(17) 0.30418(17) 0.06271(18) 0.0482(7) Uani 1 1 d . . .
H17 H 0.2192 0.2686 0.0766 0.058 Uiso 1 1 calc R . .
C18 C 0.23177(17) 0.37862(18) 0.10344(18) 0.0494(7) Uani 1 1 d . . .
H18 H 0.2160 0.3925 0.1446 0.059 Uiso 1 1 calc R . .
C19 C 0.27935(16) 0.33889(17) -0.01232(18) 0.0468(6) Uani 1 1 d . . .
H19 H 0.2978 0.3281 -0.0511 0.056 Uiso 1 1 calc R . .
C20 C 0.27526(17) 0.41113(17) 0.03031(18) 0.0491(7) Uani 1 1 d . . .
H20 H 0.2903 0.4486 0.0188 0.059 Uiso 1 1 calc R . .
C1A C 0.32068(16) -0.07735(16) -0.25640(18) 0.0464(6) Uani 1 1 d . . .
C2A C 0.28287(17) -0.10213(18) -0.33798(19) 0.0523(7) Uani 1 1 d . . .
C3A C 0.3204(2) -0.1179(2) -0.3860(2) 0.0608(8) Uani 1 1 d . . .
H3A H 0.2926 -0.1346 -0.4406 0.073 Uiso 1 1 calc R . .
C4A C 0.3963(2) -0.11007(19) -0.3567(2) 0.0613(8) Uani 1 1 d . . .
C5A C 0.43469(19) -0.0848(2) -0.2761(2) 0.0602(8) Uani 1 1 d . . .
H5A H 0.4874 -0.0784 -0.2540 0.072 Uiso 1 1 calc R . .
C6A C 0.39831(17) -0.06841(18) -0.2265(2) 0.0527(7) Uani 1 1 d . . .
C7A C 0.19916(19) -0.1114(2) -0.3758(2) 0.0660(9) Uani 1 1 d . . .
H7A1 H 0.1797 -0.0989 -0.3359 0.099 Uiso 0.50 1 calc PR . .
H7A2 H 0.1687 -0.1661 -0.4227 0.099 Uiso 0.50 1 calc PR . .
H7A3 H 0.1951 -0.0753 -0.3933 0.099 Uiso 0.50 1 calc PR . .
H7A4 H 0.1826 -0.1279 -0.4320 0.099 Uiso 0.50 1 calc PR . .
H7A5 H 0.1937 -0.0607 -0.3452 0.099 Uiso 0.50 1 calc PR . .
H7A6 H 0.1672 -0.1516 -0.3746 0.099 Uiso 0.50 1 calc PR . .
C8A C 0.4370(3) -0.1269(3) -0.4093(3) 0.0848(12) Uani 1 1 d . . .
H8A1 H 0.4904 -0.1184 -0.3778 0.127 Uiso 0.50 1 calc PR . .
H8A2 H 0.4363 -0.0912 -0.4275 0.127 Uiso 0.50 1 calc PR . .
H8A3 H 0.4106 -0.1819 -0.4564 0.127 Uiso 0.50 1 calc PR . .
H8A4 H 0.4011 -0.1427 -0.4633 0.127 Uiso 0.50 1 calc PR . .
H8A5 H 0.4552 -0.1698 -0.4136 0.127 Uiso 0.50 1 calc PR . .
H8A6 H 0.4809 -0.0791 -0.3848 0.127 Uiso 0.50 1 calc PR . .
C9A C 0.4451(2) -0.0390(3) -0.1391(2) 0.0731(10) Uani 1 1 d . . .
H9A1 H 0.4978 -0.0366 -0.1287 0.110 Uiso 0.50 1 calc PR . .
H9A2 H 0.4218 -0.0754 -0.1281 0.110 Uiso 0.50 1 calc PR . .
H9A3 H 0.4460 0.0139 -0.1037 0.110 Uiso 0.50 1 calc PR . .
H9A4 H 0.4126 -0.0288 -0.1117 0.110 Uiso 0.50 1 calc PR . .
H9A5 H 0.4885 0.0100 -0.1122 0.110 Uiso 0.50 1 calc PR . .
H9A6 H 0.4644 -0.0793 -0.1366 0.110 Uiso 0.50 1 calc PR . .
C1B C 0.21322(17) -0.12480(17) -0.15793(19) 0.0478(7) Uani 1 1 d . . .
C2B C 0.14399(17) -0.19119(18) -0.2148(2) 0.0522(7) Uani 1 1 d . . .
C3B C 0.10872(18) -0.2345(2) -0.1933(2) 0.0582(8) Uani 1 1 d . . .
H3B H 0.0626 -0.2794 -0.2337 0.070 Uiso 1 1 calc R . .
C4B C 0.13877(19) -0.2145(2) -0.1141(2) 0.0597(8) Uani 1 1 d . . .
C5B C 0.2064(2) -0.1488(2) -0.0570(2) 0.0582(8) Uani 1 1 d . . .
H5B H 0.2280 -0.1333 -0.0024 0.070 Uiso 1 1 calc R . .
C6B C 0.24338(18) -0.10461(18) -0.0782(2) 0.0542(7) Uani 1 1 d . . .
C7B C 0.10695(19) -0.2157(2) -0.3017(2) 0.0650(9) Uani 1 1 d . . .
H7B1 H 0.1383 -0.1797 -0.3077 0.097 Uiso 0.50 1 calc PR . .
H7B2 H 0.0553 -0.2134 -0.3162 0.097 Uiso 0.50 1 calc PR . .
H7B3 H 0.1032 -0.2699 -0.3374 0.097 Uiso 0.50 1 calc PR . .
H7B4 H 0.0596 -0.2623 -0.3331 0.097 Uiso 0.50 1 calc PR . .
H7B5 H 0.1426 -0.2286 -0.3247 0.097 Uiso 0.50 1 calc PR . .
H7B6 H 0.0947 -0.1721 -0.3035 0.097 Uiso 0.50 1 calc PR . .
C8B C 0.0992(2) -0.2621(2) -0.0915(3) 0.0770(11) Uani 1 1 d . . .
H8B1 H 0.0527 -0.3058 -0.1397 0.116 Uiso 0.50 1 calc PR . .
H8B2 H 0.0850 -0.2279 -0.0506 0.116 Uiso 0.50 1 calc PR . .
H8B3 H 0.1341 -0.2835 -0.0696 0.116 Uiso 0.50 1 calc PR . .
H8B4 H 0.1285 -0.2390 -0.0336 0.116 Uiso 0.50 1 calc PR . .
H8B5 H 0.0962 -0.3169 -0.1227 0.116 Uiso 0.50 1 calc PR . .
H8B6 H 0.0472 -0.2613 -0.1037 0.116 Uiso 0.50 1 calc PR . .
C9B C 0.3186(2) -0.0362(2) -0.0128(2) 0.0646(8) Uani 1 1 d . . .
H9B1 H 0.3307 -0.0310 0.0385 0.097 Uiso 0.50 1 calc PR . .
H9B2 H 0.3142 0.0128 -0.0070 0.097 Uiso 0.50 1 calc PR . .
H9B3 H 0.3598 -0.0461 -0.0278 0.097 Uiso 0.50 1 calc PR . .
H9B4 H 0.3391 -0.0118 -0.0360 0.097 Uiso 0.50 1 calc PR . .
H9B5 H 0.3556 -0.0557 0.0095 0.097 Uiso 0.50 1 calc PR . .
H9B6 H 0.3100 0.0032 0.0303 0.097 Uiso 0.50 1 calc PR . .
C1C C 0.20697(17) 0.56723(17) 0.22692(18) 0.0492(7) Uani 1 1 d . . .
C2C C 0.2614(2) 0.59543(19) 0.3054(2) 0.0581(8) Uani 1 1 d . . .
C3C C 0.2450(2) 0.6283(2) 0.3705(2) 0.0680(9) Uani 1 1 d . . .
H3C H 0.2837 0.6478 0.4229 0.082 Uiso 1 1 calc R . .
C4C C 0.1752(3) 0.6334(2) 0.3614(2) 0.0708(10) Uani 1 1 d . . .
C5C C 0.1190(2) 0.6037(2) 0.2840(2) 0.0673(9) Uani 1 1 d . . .
H5C H 0.0695 0.6060 0.2765 0.081 Uiso 1 1 calc R . .
C6C C 0.13381(18) 0.56997(18) 0.2162(2) 0.0555(7) Uani 1 1 d . . .
C7C C 0.3407(2) 0.5912(3) 0.3205(2) 0.0744(10) Uani 1 1 d . . .
H7C1 H 0.3436 0.5660 0.2693 0.112 Uiso 0.50 1 calc PR . .
H7C2 H 0.3498 0.5600 0.3436 0.112 Uiso 0.50 1 calc PR . .
H7C3 H 0.3798 0.6449 0.3585 0.112 Uiso 0.50 1 calc PR . .
H7C4 H 0.3718 0.6146 0.3783 0.112 Uiso 0.50 1 calc PR . .
H7C5 H 0.3657 0.6206 0.3040 0.112 Uiso 0.50 1 calc PR . .
H7C6 H 0.3357 0.5358 0.2891 0.112 Uiso 0.50 1 calc PR . .
C8C C 0.1577(3) 0.6710(3) 0.4336(3) 0.0998(15) Uani 1 1 d . . .
H8C1 H 0.1046 0.6690 0.4147 0.150 Uiso 0.50 1 calc PR . .
H8C2 H 0.1930 0.7263 0.4730 0.150 Uiso 0.50 1 calc PR . .
H8C3 H 0.1641 0.6417 0.4591 0.150 Uiso 0.50 1 calc PR . .
H8C4 H 0.2033 0.6890 0.4832 0.150 Uiso 0.50 1 calc PR . .
H8C5 H 0.1148 0.6318 0.4249 0.150 Uiso 0.50 1 calc PR . .
H8C6 H 0.1437 0.7163 0.4388 0.150 Uiso 0.50 1 calc PR . .
C9C C 0.0706(2) 0.5379(3) 0.1341(2) 0.0745(10) Uani 1 1 d . . .
H9C1 H 0.0242 0.5453 0.1387 0.112 Uiso 0.50 1 calc PR . .
H9C2 H 0.0595 0.4813 0.0979 0.112 Uiso 0.50 1 calc PR . .
H9C3 H 0.0867 0.5662 0.1120 0.112 Uiso 0.50 1 calc PR . .
H9C4 H 0.0894 0.5166 0.0937 0.112 Uiso 0.50 1 calc PR . .
H9C5 H 0.0541 0.5805 0.1345 0.112 Uiso 0.50 1 calc PR . .
H9C6 H 0.0269 0.4957 0.1204 0.112 Uiso 0.50 1 calc PR . .
C1D C 0.26380(16) 0.59595(16) 0.09175(17) 0.0441(6) Uani 1 1 d . . .
C2D C 0.32998(16) 0.66542(17) 0.14060(18) 0.0469(6) Uani 1 1 d . . .
C3D C 0.34745(19) 0.7121(2) 0.1136(2) 0.0574(8) Uani 1 1 d . . .
H3D H 0.3925 0.7588 0.1485 0.069 Uiso 1 1 calc R . .
C4D C 0.3010(2) 0.6926(2) 0.0371(2) 0.0629(9) Uani 1 1 d . . .
C5D C 0.2360(2) 0.6240(2) -0.0121(2) 0.0621(9) Uani 1 1 d . . .
H5D H 0.2035 0.6090 -0.0651 0.075 Uiso 1 1 calc R . .
C6D C 0.21657(17) 0.57591(19) 0.01385(18) 0.0509(7) Uani 1 1 d . . .
C7D C 0.38286(17) 0.69084(19) 0.22509(19) 0.0550(7) Uani 1 1 d . . .
H7D1 H 0.3632 0.6522 0.2353 0.083 Uiso 0.50 1 calc PR . .
H7D2 H 0.3851 0.7430 0.2645 0.083 Uiso 0.50 1 calc PR . .
H7D3 H 0.4345 0.6939 0.2303 0.083 Uiso 0.50 1 calc PR . .
H7D4 H 0.4254 0.7405 0.2514 0.083 Uiso 0.50 1 calc PR . .
H7D5 H 0.4035 0.6497 0.2223 0.083 Uiso 0.50 1 calc PR . .
H7D6 H 0.3541 0.6988 0.2564 0.083 Uiso 0.50 1 calc PR . .
C8D C 0.3210(3) 0.7440(3) 0.0084(3) 0.0915(14) Uani 1 1 d . . .
H8D1 H 0.2815 0.7210 -0.0468 0.137 Uiso 0.50 1 calc PR . .
H8D2 H 0.3711 0.7468 0.0089 0.137 Uiso 0.50 1 calc PR . .
H8D3 H 0.3233 0.7974 0.0445 0.137 Uiso 0.50 1 calc PR . .
H8D4 H 0.3690 0.7891 0.0512 0.137 Uiso 0.50 1 calc PR . .
H8D5 H 0.2795 0.7633 -0.0045 0.137 Uiso 0.50 1 calc PR . .
H8D6 H 0.3273 0.7127 -0.0401 0.137 Uiso 0.50 1 calc PR . .
C9D C 0.14395(19) 0.5030(2) -0.0416(2) 0.0677(9) Uani 1 1 d . . .
H9D1 H 0.1394 0.4760 -0.0147 0.102 Uiso 0.50 1 calc PR . .
H9D2 H 0.1459 0.4672 -0.0917 0.102 Uiso 0.50 1 calc PR . .
H9D3 H 0.0994 0.5185 -0.0543 0.102 Uiso 0.50 1 calc PR . .
H9D4 H 0.1171 0.4985 -0.0924 0.102 Uiso 0.50 1 calc PR . .
H9D5 H 0.1105 0.5073 -0.0154 0.102 Uiso 0.50 1 calc PR . .
H9D6 H 0.1571 0.4560 -0.0528 0.102 Uiso 0.50 1 calc PR . .
Zn3 Zn 0.665139(19) 0.788063(19) 0.306821(19) 0.04683(10) Uani 1 1 d . . .
N31 N 0.60695(13) 0.68824(14) 0.19072(14) 0.0463(5) Uani 1 1 d . . .
C31 C 0.64172(16) 0.64032(17) 0.15468(17) 0.0465(6) Uani 1 1 d . . .
H31 H 0.6962 0.6580 0.1817 0.056 Uiso 1 1 calc R . .
C32 C 0.60299(15) 0.56827(16) 0.08196(16) 0.0427(6) Uani 1 1 d . . .
H32 H 0.6311 0.5380 0.0607 0.051 Uiso 1 1 calc R . .
C33 C 0.52091(15) 0.53768(15) 0.03742(15) 0.0392(6) Uani 1 1 d . . .
C34 C 0.48615(15) 0.58988(16) 0.07555(16) 0.0428(6) Uani 1 1 d . . .
H34 H 0.4318 0.5746 0.0496 0.051 Uiso 1 1 calc R . .
C35 C 0.52851(16) 0.66092(17) 0.14800(17) 0.0453(6) Uani 1 1 d . . .
H35 H 0.5022 0.6934 0.1702 0.054 Uiso 1 1 calc R . .
C1E C 0.77443(17) 0.80078(18) 0.35715(17) 0.0512(7) Uani 1 1 d . . .
C2E C 0.7964(2) 0.7514(2) 0.38226(18) 0.0581(8) Uani 1 1 d . . .
C3E C 0.8735(2) 0.7649(3) 0.4233(2) 0.0716(10) Uani 1 1 d . . .
H3E H 0.8865 0.7304 0.4390 0.086 Uiso 1 1 calc R . .
C4E C 0.9318(2) 0.8270(3) 0.4420(2) 0.0751(11) Uani 1 1 d . . .
C5E C 0.91196(19) 0.8758(2) 0.4176(2) 0.0712(10) Uani 1 1 d . . .
H5E H 0.9513 0.9186 0.4297 0.085 Uiso 1 1 calc R . .
C6E C 0.83443(18) 0.86295(19) 0.37522(19) 0.0597(8) Uani 1 1 d . . .
C7E C 0.7361(2) 0.6855(2) 0.3683(2) 0.0743(10) Uani 1 1 d . . .
H7E1 H 0.6849 0.6832 0.3389 0.111 Uiso 0.50 1 calc PR . .
H7E2 H 0.7428 0.6953 0.4205 0.111 Uiso 0.50 1 calc PR . .
H7E3 H 0.7414 0.6350 0.3364 0.111 Uiso 0.50 1 calc PR . .
H7E4 H 0.7612 0.6591 0.3916 0.111 Uiso 0.50 1 calc PR . .
H7E5 H 0.7033 0.6471 0.3100 0.111 Uiso 0.50 1 calc PR . .
H7E6 H 0.7047 0.7073 0.3941 0.111 Uiso 0.50 1 calc PR . .
C8E C 1.0162(2) 0.8421(4) 0.4892(3) 0.1124(18) Uani 1 1 d . . .
H8E1 H 1.0194 0.8020 0.5013 0.169 Uiso 0.50 1 calc PR . .
H8E2 H 1.0406 0.8949 0.5399 0.169 Uiso 0.50 1 calc PR . .
H8E3 H 1.0428 0.8392 0.4566 0.169 Uiso 0.50 1 calc PR . .
H8E4 H 1.0491 0.8887 0.4973 0.169 Uiso 0.50 1 calc PR . .
H8E5 H 1.0280 0.7958 0.4586 0.169 Uiso 0.50 1 calc PR . .
H8E6 H 1.0257 0.8515 0.5419 0.169 Uiso 0.50 1 calc PR . .
C9E C 0.8160(2) 0.9170(2) 0.3486(3) 0.0751(10) Uani 1 1 d . . .
H9E1 H 0.7601 0.9007 0.3198 0.113 Uiso 0.50 1 calc PR . .
H9E2 H 0.8383 0.9137 0.3126 0.113 Uiso 0.50 1 calc PR . .
H9E3 H 0.8376 0.9716 0.3962 0.113 Uiso 0.50 1 calc PR . .
H9E4 H 0.8639 0.9567 0.3659 0.113 Uiso 0.50 1 calc PR . .
H9E5 H 0.7857 0.9436 0.3732 0.113 Uiso 0.50 1 calc PR . .
H9E6 H 0.7864 0.8858 0.2895 0.113 Uiso 0.50 1 calc PR . .
C1F C 0.59212(17) 0.83871(17) 0.33636(17) 0.0503(7) Uani 1 1 d . . .
C2F C 0.56957(18) 0.83519(19) 0.39185(18) 0.0572(8) Uani 1 1 d . . .
C3F C 0.51727(19) 0.8692(2) 0.4112(2) 0.0646(9) Uani 1 1 d . . .
H3F H 0.5032 0.8663 0.4490 0.077 Uiso 1 1 calc R . .
C4F C 0.48514(19) 0.90730(19) 0.3771(2) 0.0628(9) Uani 1 1 d . . .
C5F C 0.50787(19) 0.91124(18) 0.3233(2) 0.0595(8) Uani 1 1 d . . .
H5F H 0.4873 0.9375 0.2995 0.071 Uiso 1 1 calc R . .
C6F C 0.56038(17) 0.87770(17) 0.30290(19) 0.0513(7) Uani 1 1 d . . .
C7F C 0.5993(2) 0.7910(3) 0.4276(2) 0.0791(11) Uani 1 1 d . . .
H7F1 H 0.6353 0.7711 0.4083 0.119 Uiso 0.50 1 calc PR . .
H7F2 H 0.5561 0.7465 0.4109 0.119 Uiso 0.50 1 calc PR . .
H7F3 H 0.6258 0.8268 0.4868 0.119 Uiso 0.50 1 calc PR . .
H7F4 H 0.5762 0.7919 0.4624 0.119 Uiso 0.50 1 calc PR . .
H7F5 H 0.6554 0.8164 0.4597 0.119 Uiso 0.50 1 calc PR . .
H7F6 H 0.5857 0.7361 0.3839 0.119 Uiso 0.50 1 calc PR . .
C8F C 0.4265(2) 0.9411(2) 0.3962(2) 0.0809(11) Uani 1 1 d . . .
H8F1 H 0.4178 0.9326 0.4352 0.121 Uiso 0.50 1 calc PR . .
H8F2 H 0.3781 0.9147 0.3464 0.121 Uiso 0.50 1 calc PR . .
H8F3 H 0.4456 0.9980 0.4195 0.121 Uiso 0.50 1 calc PR . .
H8F4 H 0.4098 0.9643 0.3656 0.121 Uiso 0.50 1 calc PR . .
H8F5 H 0.4496 0.9822 0.4543 0.121 Uiso 0.50 1 calc PR . .
H8F6 H 0.3821 0.8988 0.3813 0.121 Uiso 0.50 1 calc PR . .
C9F C 0.5814(2) 0.8848(2) 0.2427(2) 0.0640(9) Uani 1 1 d . . .
H9F1 H 0.5539 0.9141 0.2261 0.096 Uiso 0.50 1 calc PR . .
H9F2 H 0.5668 0.8317 0.1951 0.096 Uiso 0.50 1 calc PR . .
H9F3 H 0.6370 0.9130 0.2681 0.096 Uiso 0.50 1 calc PR . .
H9F4 H 0.6178 0.8584 0.2335 0.096 Uiso 0.50 1 calc PR . .
H9F5 H 0.6050 0.9408 0.2644 0.096 Uiso 0.50 1 calc PR . .
H9F6 H 0.5348 0.8596 0.1914 0.096 Uiso 0.50 1 calc PR . .
Zn4 Zn 0.811720(19) 0.71038(2) 0.70115(2) 0.04801(10) Uani 1 1 d . . .
N41 N 0.87844(14) 0.81275(15) 0.81261(15) 0.0515(6) Uani 1 1 d . . .
C41 C 0.95637(17) 0.83715(17) 0.84714(18) 0.0481(7) Uani 1 1 d . . .
H41 H 0.9786 0.8026 0.8198 0.058 Uiso 1 1 calc R . .
C42 C 1.00476(17) 0.90765(17) 0.91817(17) 0.0461(6) Uani 1 1 d . . .
H42 H 1.0587 0.9204 0.9380 0.055 Uiso 1 1 calc R . .
C43 C 0.97632(16) 0.96287(16) 0.96358(16) 0.0418(6) Uani 1 1 d . . .
C44 C 0.89448(16) 0.93561(17) 0.92735(18) 0.0466(6) Uani 1 1 d . . .
H44 H 0.8703 0.9678 0.9541 0.056 Uiso 1 1 calc R . .
C45 C 0.84998(18) 0.86443(18) 0.85529(19) 0.0528(7) Uani 1 1 d . . .
H45 H 0.7957 0.8499 0.8334 0.063 Uiso 1 1 calc R . .
C1G C 0.87519(16) 0.64753(17) 0.66948(17) 0.0462(6) Uani 1 1 d . . .
C2G C 0.89838(16) 0.64198(17) 0.61119(17) 0.0483(7) Uani 1 1 d . . .
C3G C 0.93704(18) 0.5920(2) 0.58442(19) 0.0546(7) Uani 1 1 d . . .
H3G H 0.9514 0.5889 0.5446 0.066 Uiso 1 1 calc R . .
C4G C 0.95532(19) 0.5462(2) 0.6146(2) 0.0584(8) Uani 1 1 d . . .
C5G C 0.93480(18) 0.55321(19) 0.67340(19) 0.0550(7) Uani 1 1 d . . .
H5G H 0.9478 0.5237 0.6958 0.066 Uiso 1 1 calc R . .
C6G C 0.89570(17) 0.60229(18) 0.70069(18) 0.0494(7) Uani 1 1 d . . .
C7G C 0.8824(2) 0.6919(2) 0.5785(2) 0.0602(8) Uani 1 1 d . . .
H7G1 H 0.8551 0.7238 0.6032 0.090 Uiso 0.50 1 calc PR . .
H7G2 H 0.8506 0.6574 0.5196 0.090 Uiso 0.50 1 calc PR . .
H7G3 H 0.9312 0.7270 0.5914 0.090 Uiso 0.50 1 calc PR . .
H7G4 H 0.9028 0.6817 0.5396 0.090 Uiso 0.50 1 calc PR . .
H7G5 H 0.9073 0.7481 0.6232 0.090 Uiso 0.50 1 calc PR . .
H7G6 H 0.8268 0.6785 0.5515 0.090 Uiso 0.50 1 calc PR . .
C8G C 0.9970(3) 0.4922(3) 0.5844(3) 0.0876(13) Uani 1 1 d . . .
H8G1 H 1.0064 0.4954 0.5431 0.131 Uiso 0.50 1 calc PR . .
H8G2 H 0.9655 0.4376 0.5609 0.131 Uiso 0.50 1 calc PR . .
H8G3 H 1.0462 0.5085 0.6296 0.131 Uiso 0.50 1 calc PR . .
H8G4 H 1.0057 0.4656 0.6127 0.131 Uiso 0.50 1 calc PR . .
H8G5 H 1.0466 0.5234 0.5948 0.131 Uiso 0.50 1 calc PR . .
H8G6 H 0.9658 0.4525 0.5261 0.131 Uiso 0.50 1 calc PR . .
C9G C 0.8741(2) 0.6051(2) 0.7641(2) 0.0587(8) Uani 1 1 d . . .
H9G1 H 0.8472 0.6421 0.7778 0.088 Uiso 0.50 1 calc PR . .
H9G2 H 0.9207 0.6230 0.8127 0.088 Uiso 0.50 1 calc PR . .
H9G3 H 0.8403 0.5522 0.7428 0.088 Uiso 0.50 1 calc PR . .
H9G4 H 0.8916 0.5694 0.7777 0.088 Uiso 0.50 1 calc PR . .
H9G5 H 0.8181 0.5885 0.7428 0.088 Uiso 0.50 1 calc PR . .
H9G6 H 0.8985 0.6593 0.8127 0.088 Uiso 0.50 1 calc PR . .
C1H C 0.70324(18) 0.70166(18) 0.65410(18) 0.0506(7) Uani 1 1 d . . .
C2H C 0.68226(19) 0.75270(19) 0.63090(19) 0.0559(7) Uani 1 1 d . . .
C3H C 0.6056(2) 0.7433(2) 0.5946(2) 0.0631(9) Uani 1 1 d . . .
H3H H 0.5934 0.7790 0.5806 0.076 Uiso 1 1 calc R . .
C4H C 0.5465(2) 0.6835(2) 0.5784(2) 0.0655(9) Uani 1 1 d . . .
C5H C 0.5659(2) 0.6317(2) 0.5987(2) 0.0666(9) Uani 1 1 d . . .
H5H H 0.5261 0.5891 0.5865 0.080 Uiso 1 1 calc R . .
C6H C 0.64286(19) 0.64069(19) 0.63699(19) 0.0555(7) Uani 1 1 d . . .
C7H C 0.7438(2) 0.8161(2) 0.6428(2) 0.0712(10) Uani 1 1 d . . .
H7H1 H 0.7943 0.8148 0.6687 0.107 Uiso 0.50 1 calc PR . .
H7H2 H 0.7424 0.8680 0.6773 0.107 Uiso 0.50 1 calc PR . .
H7H3 H 0.7348 0.8066 0.5902 0.107 Uiso 0.50 1 calc PR . .
H7H4 H 0.7200 0.8448 0.6221 0.107 Uiso 0.50 1 calc PR . .
H7H5 H 0.7720 0.7916 0.6135 0.107 Uiso 0.50 1 calc PR . .
H7H6 H 0.7795 0.8530 0.7007 0.107 Uiso 0.50 1 calc PR . .
C8H C 0.4634(2) 0.6737(3) 0.5379(3) 0.0965(14) Uani 1 1 d . . .
H8H1 H 0.4299 0.6288 0.5317 0.145 Uiso 0.50 1 calc PR . .
H8H2 H 0.4507 0.6640 0.4844 0.145 Uiso 0.50 1 calc PR . .
H8H3 H 0.4558 0.7221 0.5712 0.145 Uiso 0.50 1 calc PR . .
H8H4 H 0.4610 0.7144 0.5266 0.145 Uiso 0.50 1 calc PR . .
H8H5 H 0.4402 0.6793 0.5738 0.145 Uiso 0.50 1 calc PR . .
H8H6 H 0.4351 0.6212 0.4870 0.145 Uiso 0.50 1 calc PR . .
C9H C 0.6605(2) 0.5838(2) 0.6595(3) 0.0738(10) Uani 1 1 d . . .
H9H1 H 0.7163 0.5978 0.6856 0.111 Uiso 0.50 1 calc PR . .
H9H2 H 0.6364 0.5297 0.6106 0.111 Uiso 0.50 1 calc PR . .
H9H3 H 0.6402 0.5868 0.6970 0.111 Uiso 0.50 1 calc PR . .
H9H4 H 0.6123 0.5451 0.6432 0.111 Uiso 0.50 1 calc PR . .
H9H5 H 0.6922 0.6131 0.7182 0.111 Uiso 0.50 1 calc PR . .
H9H6 H 0.6884 0.5561 0.6318 0.111 Uiso 0.50 1 calc PR . .
K1 K 0.10928(3) 0.88297(4) 0.23999(4) 0.04509(14) Uani 1 1 d . . .
O11 O 0.22754(13) 0.87842(15) 0.35494(15) 0.0644(6) Uani 1 1 d . A .
O12 O 0.16165(14) 0.99365(15) 0.40461(13) 0.0673(6) Uani 1 1 d . A .
O13 O 0.06574(14) 1.01540(14) 0.28734(14) 0.0664(6) Uani 1 1 d . A .
O14 O -0.01187(13) 0.88636(15) 0.12562(14) 0.0645(6) Uani 1 1 d . A .
O15 O 0.05186(13) 0.76896(14) 0.07444(13) 0.0670(6) Uani 1 1 d . A .
O16 O 0.14725(13) 0.74879(14) 0.19360(17) 0.0697(6) Uani 1 1 d . A .
C101 C 0.2402(2) 0.9272(3) 0.4367(2) 0.0864(13) Uani 1 1 d . . .
H10A H 0.2913 0.9351 0.4743 0.104 Uiso 1 1 calc R A .
H10B H 0.2005 0.9010 0.4446 0.104 Uiso 1 1 calc R . .
C102 C 0.2364(2) 1.0044(3) 0.4538(2) 0.0823(11) Uani 1 1 d . A .
H10C H 0.2495 1.0403 0.5116 0.099 Uiso 1 1 calc R . .
H10D H 0.2742 1.0291 0.4430 0.099 Uiso 1 1 calc R . .
C103 C 0.1525(3) 1.0674(2) 0.4214(2) 0.0844(12) Uani 1 1 d . . .
H10E H 0.1908 1.0964 0.4142 0.101 Uiso 1 1 calc R A .
H10F H 0.1620 1.1007 0.4782 0.101 Uiso 1 1 calc R . .
C104 C 0.0751(3) 1.0529(3) 0.3672(2) 0.0847(12) Uani 1 1 d . A .
H10G H 0.0365 1.0188 0.3696 0.102 Uiso 1 1 calc R . .
H10H H 0.0672 1.1037 0.3844 0.102 Uiso 1 1 calc R . .
C105 C -0.0064(2) 1.0047(2) 0.2306(2) 0.0737(10) Uani 1 1 d . . .
H10I H -0.0106 1.0568 0.2460 0.088 Uiso 1 1 calc R A .
H10J H -0.0494 0.9732 0.2304 0.088 Uiso 1 1 calc R . .
C106 C -0.0104(2) 0.9634(3) 0.1495(3) 0.0736(10) Uani 1 1 d . A .
H10K H -0.0574 0.9603 0.1103 0.088 Uiso 1 1 calc R . .
H10L H 0.0349 0.9928 0.1507 0.088 Uiso 1 1 calc R . .
C107 C -0.0218(2) 0.8387(3) 0.0456(2) 0.0756(11) Uani 1 1 d . . .
H10M H 0.0208 0.8642 0.0404 0.091 Uiso 1 1 calc R A .
H10N H -0.0707 0.8335 0.0070 0.091 Uiso 1 1 calc R . .
C108 C -0.0228(2) 0.7596(3) 0.0260(2) 0.0760(11) Uani 1 1 d . A .
H10O H -0.0609 0.7365 0.0376 0.091 Uiso 1 1 calc R . .
H10P H -0.0371 0.7237 -0.0321 0.091 Uiso 1 1 calc R . .
C109 C 0.0574(3) 0.6954(2) 0.0595(3) 0.0835(12) Uani 1 1 d . . .
H10Q H 0.0454 0.6593 0.0021 0.100 Uiso 1 1 calc R A .
H10R H 0.0196 0.6701 0.0699 0.100 Uiso 1 1 calc R . .
C110 C 0.1361(3) 0.7086(2) 0.1127(3) 0.0887(13) Uani 1 1 d . A .
H10S H 0.1426 0.6572 0.0960 0.106 Uiso 1 1 calc R . .
H10T H 0.1745 0.7407 0.1083 0.106 Uiso 1 1 calc R . .
C111 C 0.2207(2) 0.7595(2) 0.2484(3) 0.0793(12) Uani 1 1 d . . .
H11A H 0.2623 0.7902 0.2461 0.095 Uiso 1 1 calc R A .
H11B H 0.2249 0.7073 0.2325 0.095 Uiso 1 1 calc R . .
C112 C 0.2294(2) 0.8019(3) 0.3315(3) 0.0807(12) Uani 1 1 d . A .
H11C H 0.1871 0.7721 0.3337 0.097 Uiso 1 1 calc R . .
H11D H 0.2788 0.8069 0.3690 0.097 Uiso 1 1 calc R . .
K2 K 0.60441(3) 0.39326(4) 0.25319(4) 0.04654(15) Uani 1 1 d . . .
O21 O 0.71694(13) 0.39812(13) 0.38041(13) 0.0582(5) Uani 1 1 d . . .
O22 O 0.63226(13) 0.49929(13) 0.41272(13) 0.0620(6) Uani 1 1 d . . .
O23 O 0.54517(12) 0.51476(13) 0.28647(14) 0.0585(5) Uani 1 1 d . . .
O24 O 0.49127(12) 0.38730(14) 0.12592(14) 0.0598(5) Uani 1 1 d . . .
O25 O 0.56729(12) 0.27910(13) 0.09181(13) 0.0547(5) Uani 1 1 d . . .
O26 O 0.65434(12) 0.26783(12) 0.22204(13) 0.0524(5) Uani 1 1 d . . .
C201 C 0.7206(2) 0.4451(2) 0.4581(2) 0.0712(10) Uani 1 1 d . . .
H20A H 0.7714 0.4590 0.5008 0.085 Uiso 1 1 calc R . .
H20B H 0.6804 0.4150 0.4624 0.085 Uiso 1 1 calc R . .
C202 C 0.7084(2) 0.5181(2) 0.4687(2) 0.0741(10) Uani 1 1 d . . .
H20C H 0.7166 0.5541 0.5247 0.089 Uiso 1 1 calc R . .
H20D H 0.7462 0.5458 0.4601 0.089 Uiso 1 1 calc R . .
C203 C 0.6169(2) 0.5688(2) 0.4261(2) 0.0743(10) Uani 1 1 d . . .
H20E H 0.6577 0.6037 0.4268 0.089 Uiso 1 1 calc R . .
H20F H 0.6170 0.5981 0.4792 0.089 Uiso 1 1 calc R . .
C204 C 0.5412(2) 0.5471(2) 0.3611(2) 0.0727(10) Uani 1 1 d . . .
H20G H 0.5011 0.5076 0.3563 0.087 Uiso 1 1 calc R . .
H20H H 0.5274 0.5945 0.3744 0.087 Uiso 1 1 calc R . .
C205 C 0.4765(2) 0.4982(2) 0.2222(2) 0.0680(9) Uani 1 1 d . . .
H20I H 0.4671 0.5477 0.2347 0.082 Uiso 1 1 calc R . .
H20J H 0.4322 0.4611 0.2149 0.082 Uiso 1 1 calc R . .
C206 C 0.4859(2) 0.4618(2) 0.1460(2) 0.0650(9) Uani 1 1 d . . .
H20K H 0.4411 0.4548 0.1013 0.078 Uiso 1 1 calc R . .
H20L H 0.5329 0.4968 0.1548 0.078 Uiso 1 1 calc R . .
C207 C 0.4925(2) 0.3443(2) 0.0506(2) 0.0664(9) Uani 1 1 d . . .
H20M H 0.5380 0.3742 0.0526 0.080 Uiso 1 1 calc R . .
H20N H 0.4458 0.3364 0.0071 0.080 Uiso 1 1 calc R . .
C208 C 0.4954(2) 0.2660(2) 0.0333(2) 0.0648(9) Uani 1 1 d . . .
H20O H 0.4525 0.2380 0.0362 0.078 Uiso 1 1 calc R . .
H20P H 0.4904 0.2327 -0.0218 0.078 Uiso 1 1 calc R . .
C209 C 0.5737(2) 0.2076(2) 0.0818(2) 0.0618(8) Uani 1 1 d . . .
H20Q H 0.5677 0.1712 0.0268 0.074 Uiso 1 1 calc R . .
H20R H 0.5326 0.1814 0.0880 0.074 Uiso 1 1 calc R . .
C210 C 0.6512(2) 0.2256(2) 0.1441(2) 0.0599(8) Uani 1 1 d . . .
H21A H 0.6593 0.1756 0.1323 0.072 Uiso 1 1 calc R . .
H21B H 0.6923 0.2578 0.1426 0.072 Uiso 1 1 calc R . .
C211 C 0.72537(19) 0.2828(2) 0.2829(2) 0.0623(8) Uani 1 1 d . . .
H21C H 0.7688 0.3162 0.2851 0.075 Uiso 1 1 calc R . .
H21D H 0.7324 0.2322 0.2702 0.075 Uiso 1 1 calc R . .
C212 C 0.7238(2) 0.3243(2) 0.3625(2) 0.0661(9) Uani 1 1 d . . .
H21E H 0.6796 0.2915 0.3598 0.079 Uiso 1 1 calc R . .
H21F H 0.7716 0.3333 0.4056 0.079 Uiso 1 1 calc R . .
O1S O -0.01369(15) 0.7871(2) 0.2211(2) 0.1068(12) Uani 1 1 d . A .
C1S C -0.0883(2) 0.7826(3) 0.2045(4) 0.0994(15) Uani 1 1 d . . .
H1S1 H -0.1167 0.7697 0.1492 0.119 Uiso 1 1 calc R A .
H1S2 H -0.0889 0.8339 0.2436 0.119 Uiso 1 1 calc R . .
C2S C -0.12542(19) 0.7184(2) 0.2112(2) 0.0686(9) Uani 1 1 d . A .
H2S1 H -0.1627 0.6708 0.1570 0.082 Uiso 1 1 calc R . .
H2S2 H -0.1524 0.7371 0.2446 0.082 Uiso 1 1 calc R . .
C3S C -0.0595(2) 0.7005(2) 0.2513(2) 0.0703(9) Uani 1 1 d . . .
H3S1 H -0.0591 0.7050 0.3002 0.084 Uiso 1 1 calc R A .
H3S2 H -0.0627 0.6465 0.2136 0.084 Uiso 1 1 calc R . .
C4S C 0.0094(3) 0.7607(4) 0.2727(4) 0.129(2) Uani 1 1 d . A .
H4S1 H 0.0315 0.8055 0.3301 0.154 Uiso 1 1 calc R . .
H4S2 H 0.0488 0.7377 0.2652 0.154 Uiso 1 1 calc R . .
O1T O 0.2212(2) 0.9345(4) 0.2083(4) 0.0764(14) Uani 0.735(11) 1 d PU A 1
C3T C 0.3274(3) 0.9769(5) 0.1943(5) 0.0753(18) Uani 0.735(11) 1 d PU A 1
H3T1 H 0.3448 0.9557 0.1521 0.090 Uiso 0.735(11) 1 calc PR A 1
H3T2 H 0.3730 1.0133 0.2478 0.090 Uiso 0.735(11) 1 calc PR A 1
C4T C 0.2821(4) 0.9133(5) 0.1919(6) 0.110(3) Uani 0.735(11) 1 d PU A 1
H4T1 H 0.2606 0.8631 0.1379 0.132 Uiso 0.735(11) 1 calc PR A 1
H4T2 H 0.3144 0.9059 0.2331 0.132 Uiso 0.735(11) 1 calc PR A 1
O1TT O 0.2255(9) 0.9703(10) 0.2384(10) 0.079(4) Uiso 0.265(11) 1 d P A 2
C3TT C 0.3323(14) 1.0080(18) 0.2348(16) 0.117(9) Uiso 0.265(11) 1 d PD A 2
H3T3 H 0.3551 0.9723 0.2051 0.141 Uiso 0.265(11) 1 calc PR A 2
H3T4 H 0.3742 1.0596 0.2796 0.141 Uiso 0.265(11) 1 calc PR A 2
C4TT C 0.2973(10) 0.9751(12) 0.2665(13) 0.090(6) Uiso 0.265(11) 1 d P A 2
H4T3 H 0.2995 0.9220 0.2488 0.108 Uiso 0.265(11) 1 calc PR A 2
H4T4 H 0.3237 1.0094 0.3264 0.108 Uiso 0.265(11) 1 calc PR A 2
C1T C 0.2008(2) 0.9726(3) 0.1680(3) 0.0873(12) Uani 1 1 d U A .
H1T1 H 0.1749 1.0081 0.1919 0.105 Uiso 1 1 calc R B 1
H1T2 H 0.1653 0.9329 0.1099 0.105 Uiso 1 1 calc R B 1
C2T C 0.2741(2) 1.0195(3) 0.1786(3) 0.0859(12) Uani 1 1 d DU . .
H2T1 H 0.2943 1.0754 0.2250 0.103 Uiso 1 1 calc R A 1
H2T2 H 0.2664 1.0179 0.1291 0.103 Uiso 1 1 calc R A 1
O1U O 0.47917(14) 0.27430(19) 0.2021(2) 0.0932(10) Uani 1 1 d . . .
C1U C 0.4037(2) 0.2728(3) 0.1789(3) 0.0918(13) Uani 1 1 d . . .
H1U1 H 0.3827 0.2674 0.1265 0.110 Uiso 1 1 calc R . .
H1U2 H 0.4019 0.3220 0.2202 0.110 Uiso 1 1 calc R . .
C2U C 0.3591(2) 0.2024(3) 0.1717(3) 0.0943(14) Uani 1 1 d . . .
H2U1 H 0.3288 0.2172 0.2018 0.113 Uiso 1 1 calc R . .
H2U2 H 0.3234 0.1602 0.1142 0.113 Uiso 1 1 calc R . .
C3U C 0.4155(3) 0.1748(3) 0.2060(3) 0.1020(15) Uani 1 1 d . . .
H3U1 H 0.4106 0.1221 0.1634 0.122 Uiso 1 1 calc R . .
H3U2 H 0.4082 0.1710 0.2484 0.122 Uiso 1 1 calc R . .
C4U C 0.4912(2) 0.2349(3) 0.2408(3) 0.0750(10) Uani 1 1 d . . .
H4U1 H 0.5113 0.2724 0.3000 0.090 Uiso 1 1 calc R . .
H4U2 H 0.5286 0.2093 0.2310 0.090 Uiso 1 1 calc R . .
O1V O 0.72728(14) 0.47277(18) 0.25378(19) 0.0840(8) Uani 1 1 d . . .
C1V C 0.7100(2) 0.4855(3) 0.1908(3) 0.0768(11) Uani 1 1 d . . .
H1V1 H 0.6697 0.5088 0.1879 0.092 Uiso 1 1 calc R . .
H1V2 H 0.6917 0.4351 0.1379 0.092 Uiso 1 1 calc R . .
C2V C 0.7842(2) 0.5421(2) 0.2123(2) 0.0678(9) Uani 1 1 d . . .
H2V1 H 0.7882 0.5977 0.2441 0.081 Uiso 1 1 calc R . .
H2V2 H 0.7887 0.5309 0.1631 0.081 Uiso 1 1 calc R . .
C3V C 0.8452(2) 0.5260(3) 0.2624(3) 0.0837(12) Uani 1 1 d . . .
H3V1 H 0.8709 0.4969 0.2315 0.100 Uiso 1 1 calc R . .
H3V2 H 0.8846 0.5762 0.3129 0.100 Uiso 1 1 calc R . .
C4V C 0.8033(3) 0.4777(4) 0.2807(4) 0.128(2) Uani 1 1 d . . .
H4V1 H 0.8051 0.4239 0.2535 0.154 Uiso 1 1 calc R . .
H4V2 H 0.8277 0.5020 0.3397 0.154 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1A Zn1 C1B 139.98(11) .
C1A Zn1 N11 113.28(10) .
C1B Zn1 N11 106.74(10) .
C1C Zn2 C1D 133.57(11) .
C1C Zn2 N12 116.60(10) .
C1D Zn2 N12 109.72(10) .
C11 N11 C15 115.1(2) .
C11 N11 Zn1 123.92(19) .
C15 N11 Zn1 120.66(19) .
C18 N12 C20 115.5(2) .
C18 N12 Zn2 123.61(19) .
C20 N12 Zn2 120.68(18) .
N11 C11 C12 124.3(3) .
N11 C11 H11 117.8 .
C12 C11 H11 117.8 .
C11 C12 C13 121.4(3) .
C11 C12 H12 119.3 .
C13 C12 H12 119.3 .
C14 C13 C12 113.6(3) .
C14 C13 C16 122.3(3) .
C12 C13 C16 124.1(3) .
C15 C14 C13 121.4(3) .
C15 C14 H14 119.3 .
C13 C14 H14 119.3 .
C14 C15 N11 124.1(3) .
C14 C15 H15 117.9 .
N11 C15 H15 117.9 .
C17 C16 C13 123.8(2) .
C17 C16 C19 113.6(2) .
C13 C16 C19 122.7(3) .
C18 C17 C16 121.7(3) .
C18 C17 H17 119.2 .
C16 C17 H17 119.2 .
N12 C18 C17 123.6(3) .
N12 C18 H18 118.2 .
C17 C18 H18 118.2 .
C20 C19 C16 121.0(3) .
C20 C19 H19 119.5 .
C16 C19 H19 119.5 .
N12 C20 C19 124.6(3) .
N12 C20 H20 117.7 .
C19 C20 H20 117.7 .
C6A C1A C2A 116.0(3) .
C6A C1A Zn1 121.9(2) .
C2A C1A Zn1 121.9(2) .
C3A C2A C1A 121.9(3) .
C3A C2A C7A 117.8(3) .
C1A C2A C7A 120.4(3) .
C4A C3A C2A 121.9(3) .
C4A C3A H3A 119.0 .
C2A C3A H3A 119.0 .
C3A C4A C5A 116.9(3) .
C3A C4A C8A 121.7(4) .
C5A C4A C8A 121.4(3) .
C4A C5A C6A 122.2(3) .
C4A C5A H5A 118.9 .
C6A C5A H5A 118.9 .
C1A C6A C5A 121.0(3) .
C1A C6A C9A 120.4(3) .
C5A C6A C9A 118.6(3) .
C2A C7A H7A1 109.5 .
C2A C7A H7A2 109.5 .
H7A1 C7A H7A2 109.5 .
C2A C7A H7A3 109.5 .
H7A1 C7A H7A3 109.5 .
H7A2 C7A H7A3 109.5 .
C2A C7A H7A4 109.5 .
H7A1 C7A H7A4 141.1 .
H7A2 C7A H7A4 56.3 .
H7A3 C7A H7A4 56.3 .
C2A C7A H7A5 109.5 .
H7A1 C7A H7A5 56.3 .
H7A2 C7A H7A5 141.1 .
H7A3 C7A H7A5 56.3 .
H7A4 C7A H7A5 109.5 .
C2A C7A H7A6 109.5 .
H7A1 C7A H7A6 56.3 .
H7A2 C7A H7A6 56.3 .
H7A3 C7A H7A6 141.1 .
H7A4 C7A H7A6 109.5 .
H7A5 C7A H7A6 109.5 .
C4A C8A H8A1 109.5 .
C4A C8A H8A2 109.5 .
H8A1 C8A H8A2 109.5 .
C4A C8A H8A3 109.5 .
H8A1 C8A H8A3 109.5 .
H8A2 C8A H8A3 109.5 .
C4A C8A H8A4 109.5 .
H8A1 C8A H8A4 141.1 .
H8A2 C8A H8A4 56.3 .
H8A3 C8A H8A4 56.3 .
C4A C8A H8A5 109.5 .
H8A1 C8A H8A5 56.3 .
H8A2 C8A H8A5 141.1 .
H8A3 C8A H8A5 56.3 .
H8A4 C8A H8A5 109.5 .
C4A C8A H8A6 109.5 .
H8A1 C8A H8A6 56.3 .
H8A2 C8A H8A6 56.3 .
H8A3 C8A H8A6 141.1 .
H8A4 C8A H8A6 109.5 .
H8A5 C8A H8A6 109.5 .
C6A C9A H9A1 109.5 .
C6A C9A H9A2 109.5 .
H9A1 C9A H9A2 109.5 .
C6A C9A H9A3 109.5 .
H9A1 C9A H9A3 109.5 .
H9A2 C9A H9A3 109.5 .
C6A C9A H9A4 109.5 .
H9A1 C9A H9A4 141.1 .
H9A2 C9A H9A4 56.3 .
H9A3 C9A H9A4 56.3 .
C6A C9A H9A5 109.5 .
H9A1 C9A H9A5 56.3 .
H9A2 C9A H9A5 141.1 .
H9A3 C9A H9A5 56.3 .
H9A4 C9A H9A5 109.5 .
C6A C9A H9A6 109.5 .
H9A1 C9A H9A6 56.3 .
H9A2 C9A H9A6 56.3 .
H9A3 C9A H9A6 141.1 .
H9A4 C9A H9A6 109.5 .
H9A5 C9A H9A6 109.5 .
C6B C1B C2B 116.3(3) .
C6B C1B Zn1 122.5(2) .
C2B C1B Zn1 121.2(2) .
C3B C2B C1B 121.8(3) .
C3B C2B C7B 118.7(3) .
C1B C2B C7B 119.5(3) .
C2B C3B C4B 121.9(3) .
C2B C3B H3B 119.1 .
C4B C3B H3B 119.1 .
C5B C4B C3B 117.3(3) .
C5B C4B C8B 121.5(3) .
C3B C4B C8B 121.2(3) .
C4B C5B C6B 121.4(3) .
C4B C5B H5B 119.3 .
C6B C5B H5B 119.3 .
C1B C6B C5B 121.3(3) .
C1B C6B C9B 120.8(3) .
C5B C6B C9B 117.8(3) .
C2B C7B H7B1 109.5 .
C2B C7B H7B2 109.5 .
H7B1 C7B H7B2 109.5 .
C2B C7B H7B3 109.5 .
H7B1 C7B H7B3 109.5 .
H7B2 C7B H7B3 109.5 .
C2B C7B H7B4 109.5 .
H7B1 C7B H7B4 141.1 .
H7B2 C7B H7B4 56.3 .
H7B3 C7B H7B4 56.3 .
C2B C7B H7B5 109.5 .
H7B1 C7B H7B5 56.3 .
H7B2 C7B H7B5 141.1 .
H7B3 C7B H7B5 56.3 .
H7B4 C7B H7B5 109.5 .
C2B C7B H7B6 109.5 .
H7B1 C7B H7B6 56.3 .
H7B2 C7B H7B6 56.3 .
H7B3 C7B H7B6 141.1 .
H7B4 C7B H7B6 109.5 .
H7B5 C7B H7B6 109.5 .
C4B C8B H8B1 109.5 .
C4B C8B H8B2 109.5 .
H8B1 C8B H8B2 109.5 .
C4B C8B H8B3 109.5 .
H8B1 C8B H8B3 109.5 .
H8B2 C8B H8B3 109.5 .
C4B C8B H8B4 109.5 .
H8B1 C8B H8B4 141.1 .
H8B2 C8B H8B4 56.3 .
H8B3 C8B H8B4 56.3 .
C4B C8B H8B5 109.5 .
H8B1 C8B H8B5 56.3 .
H8B2 C8B H8B5 141.1 .
H8B3 C8B H8B5 56.3 .
H8B4 C8B H8B5 109.5 .
C4B C8B H8B6 109.5 .
H8B1 C8B H8B6 56.3 .
H8B2 C8B H8B6 56.3 .
H8B3 C8B H8B6 141.1 .
H8B4 C8B H8B6 109.5 .
H8B5 C8B H8B6 109.5 .
C6B C9B H9B1 109.5 .
C6B C9B H9B2 109.5 .
H9B1 C9B H9B2 109.5 .
C6B C9B H9B3 109.5 .
H9B1 C9B H9B3 109.5 .
H9B2 C9B H9B3 109.5 .
C6B C9B H9B4 109.5 .
H9B1 C9B H9B4 141.1 .
H9B2 C9B H9B4 56.3 .
H9B3 C9B H9B4 56.3 .
C6B C9B H9B5 109.5 .
H9B1 C9B H9B5 56.3 .
H9B2 C9B H9B5 141.1 .
H9B3 C9B H9B5 56.3 .
H9B4 C9B H9B5 109.5 .
C6B C9B H9B6 109.5 .
H9B1 C9B H9B6 56.3 .
H9B2 C9B H9B6 56.3 .
H9B3 C9B H9B6 141.1 .
H9B4 C9B H9B6 109.5 .
H9B5 C9B H9B6 109.5 .
C6C C1C C2C 117.2(3) .
C6C C1C Zn2 121.5(2) .
C2C C1C Zn2 120.8(2) .
C3C C2C C1C 121.5(3) .
C3C C2C C7C 118.6(3) .
C1C C2C C7C 119.9(3) .
C4C C3C C2C 121.8(3) .
C4C C3C H3C 119.1 .
C2C C3C H3C 119.1 .
C3C C4C C5C 118.2(3) .
C3C C4C C8C 121.8(4) .
C5C C4C C8C 120.1(4) .
C4C C5C C6C 121.5(3) .
C4C C5C H5C 119.3 .
C6C C5C H5C 119.3 .
C1C C6C C5C 119.7(3) .
C1C C6C C9C 121.2(3) .
C5C C6C C9C 119.1(3) .
C2C C7C H7C1 109.5 .
C2C C7C H7C2 109.5 .
H7C1 C7C H7C2 109.5 .
C2C C7C H7C3 109.5 .
H7C1 C7C H7C3 109.5 .
H7C2 C7C H7C3 109.5 .
C2C C7C H7C4 109.5 .
H7C1 C7C H7C4 141.1 .
H7C2 C7C H7C4 56.3 .
H7C3 C7C H7C4 56.3 .
C2C C7C H7C5 109.5 .
H7C1 C7C H7C5 56.3 .
H7C2 C7C H7C5 141.1 .
H7C3 C7C H7C5 56.3 .
H7C4 C7C H7C5 109.5 .
C2C C7C H7C6 109.5 .
H7C1 C7C H7C6 56.3 .
H7C2 C7C H7C6 56.3 .
H7C3 C7C H7C6 141.1 .
H7C4 C7C H7C6 109.5 .
H7C5 C7C H7C6 109.5 .
C4C C8C H8C1 109.5 .
C4C C8C H8C2 109.5 .
H8C1 C8C H8C2 109.5 .
C4C C8C H8C3 109.5 .
H8C1 C8C H8C3 109.5 .
H8C2 C8C H8C3 109.5 .
C4C C8C H8C4 109.5 .
H8C1 C8C H8C4 141.1 .
H8C2 C8C H8C4 56.3 .
H8C3 C8C H8C4 56.3 .
C4C C8C H8C5 109.5 .
H8C1 C8C H8C5 56.3 .
H8C2 C8C H8C5 141.1 .
H8C3 C8C H8C5 56.3 .
H8C4 C8C H8C5 109.5 .
C4C C8C H8C6 109.5 .
H8C1 C8C H8C6 56.3 .
H8C2 C8C H8C6 56.3 .
H8C3 C8C H8C6 141.1 .
H8C4 C8C H8C6 109.5 .
H8C5 C8C H8C6 109.5 .
C6C C9C H9C1 109.5 .
C6C C9C H9C2 109.5 .
H9C1 C9C H9C2 109.5 .
C6C C9C H9C3 109.5 .
H9C1 C9C H9C3 109.5 .
H9C2 C9C H9C3 109.5 .
C6C C9C H9C4 109.5 .
H9C1 C9C H9C4 141.1 .
H9C2 C9C H9C4 56.3 .
H9C3 C9C H9C4 56.3 .
C6C C9C H9C5 109.5 .
H9C1 C9C H9C5 56.3 .
H9C2 C9C H9C5 141.1 .
H9C3 C9C H9C5 56.3 .
H9C4 C9C H9C5 109.5 .
C6C C9C H9C6 109.5 .
H9C1 C9C H9C6 56.3 .
H9C2 C9C H9C6 56.3 .
H9C3 C9C H9C6 141.1 .
H9C4 C9C H9C6 109.5 .
H9C5 C9C H9C6 109.5 .
C2D C1D C6D 116.6(3) .
C2D C1D Zn2 119.0(2) .
C6D C1D Zn2 124.2(2) .
C3D C2D C1D 121.7(3) .
C3D C2D C7D 118.9(3) .
C1D C2D C7D 119.4(3) .
C4D C3D C2D 121.8(3) .
C4D C3D H3D 119.1 .
C2D C3D H3D 119.1 .
C5D C4D C3D 117.2(3) .
C5D C4D C8D 121.6(4) .
C3D C4D C8D 121.2(4) .
C4D C5D C6D 122.2(3) .
C4D C5D H5D 118.9 .
C6D C5D H5D 118.9 .
C5D C6D C1D 120.5(3) .
C5D C6D C9D 119.9(3) .
C1D C6D C9D 119.7(3) .
C2D C7D H7D1 109.5 .
C2D C7D H7D2 109.5 .
H7D1 C7D H7D2 109.5 .
C2D C7D H7D3 109.5 .
H7D1 C7D H7D3 109.5 .
H7D2 C7D H7D3 109.5 .
C2D C7D H7D4 109.5 .
H7D1 C7D H7D4 141.1 .
H7D2 C7D H7D4 56.3 .
H7D3 C7D H7D4 56.3 .
C2D C7D H7D5 109.5 .
H7D1 C7D H7D5 56.3 .
H7D2 C7D H7D5 141.1 .
H7D3 C7D H7D5 56.3 .
H7D4 C7D H7D5 109.5 .
C2D C7D H7D6 109.5 .
H7D1 C7D H7D6 56.3 .
H7D2 C7D H7D6 56.3 .
H7D3 C7D H7D6 141.1 .
H7D4 C7D H7D6 109.5 .
H7D5 C7D H7D6 109.5 .
C4D C8D H8D1 109.5 .
C4D C8D H8D2 109.5 .
H8D1 C8D H8D2 109.5 .
C4D C8D H8D3 109.5 .
H8D1 C8D H8D3 109.5 .
H8D2 C8D H8D3 109.5 .
C4D C8D H8D4 109.5 .
H8D1 C8D H8D4 141.1 .
H8D2 C8D H8D4 56.3 .
H8D3 C8D H8D4 56.3 .
C4D C8D H8D5 109.5 .
H8D1 C8D H8D5 56.3 .
H8D2 C8D H8D5 141.1 .
H8D3 C8D H8D5 56.3 .
H8D4 C8D H8D5 109.5 .
C4D C8D H8D6 109.5 .
H8D1 C8D H8D6 56.3 .
H8D2 C8D H8D6 56.3 .
H8D3 C8D H8D6 141.1 .
H8D4 C8D H8D6 109.5 .
H8D5 C8D H8D6 109.5 .
C6D C9D H9D1 109.5 .
C6D C9D H9D2 109.5 .
H9D1 C9D H9D2 109.5 .
C6D C9D H9D3 109.5 .
H9D1 C9D H9D3 109.5 .
H9D2 C9D H9D3 109.5 .
C6D C9D H9D4 109.5 .
H9D1 C9D H9D4 141.1 .
H9D2 C9D H9D4 56.3 .
H9D3 C9D H9D4 56.3 .
C6D C9D H9D5 109.5 .
H9D1 C9D H9D5 56.3 .
H9D2 C9D H9D5 141.1 .
H9D3 C9D H9D5 56.3 .
H9D4 C9D H9D5 109.5 .
C6D C9D H9D6 109.5 .
H9D1 C9D H9D6 56.3 .
H9D2 C9D H9D6 56.3 .
H9D3 C9D H9D6 141.1 .
H9D4 C9D H9D6 109.5 .
H9D5 C9D H9D6 109.5 .
C1E Zn3 C1F 139.47(12) .
C1E Zn3 N31 110.74(11) .
C1F Zn3 N31 109.65(10) .
C31 N31 C35 115.5(2) .
C31 N31 Zn3 122.86(18) .
C35 N31 Zn3 121.21(19) .
N31 C31 C32 124.1(3) .
N31 C31 H31 118.0 .
C32 C31 H31 118.0 .
C31 C32 C33 121.3(3) .
C31 C32 H32 119.4 .
C33 C32 H32 119.4 .
C33 C33 C34 124.1(3) 2_665
C33 C33 C32 122.4(3) 2_665
C34 C33 C32 113.5(2) .
C35 C34 C33 122.0(3) .
C35 C34 H34 119.0 .
C33 C34 H34 119.0 .
C34 C35 N31 123.6(3) .
C34 C35 H35 118.2 .
N31 C35 H35 118.2 .
C6E C1E C2E 116.6(3) .
C6E C1E Zn3 121.7(2) .
C2E C1E Zn3 121.5(2) .
C3E C2E C1E 121.0(3) .
C3E C2E C7E 118.8(3) .
C1E C2E C7E 120.2(3) .
C4E C3E C2E 121.8(4) .
C4E C3E H3E 119.1 .
C2E C3E H3E 119.1 .
C3E C4E C5E 118.4(3) .
C3E C4E C8E 120.9(4) .
C5E C4E C8E 120.6(4) .
C4E C5E C6E 121.0(4) .
C4E C5E H5E 119.5 .
C6E C5E H5E 119.5 .
C5E C6E C1E 121.2(3) .
C5E C6E C9E 118.8(3) .
C1E C6E C9E 120.0(3) .
C2E C7E H7E1 109.5 .
C2E C7E H7E2 109.5 .
H7E1 C7E H7E2 109.5 .
C2E C7E H7E3 109.5 .
H7E1 C7E H7E3 109.5 .
H7E2 C7E H7E3 109.5 .
C2E C7E H7E4 109.5 .
H7E1 C7E H7E4 141.1 .
H7E2 C7E H7E4 56.3 .
H7E3 C7E H7E4 56.3 .
C2E C7E H7E5 109.5 .
H7E1 C7E H7E5 56.3 .
H7E2 C7E H7E5 141.1 .
H7E3 C7E H7E5 56.3 .
H7E4 C7E H7E5 109.5 .
C2E C7E H7E6 109.5 .
H7E1 C7E H7E6 56.3 .
H7E2 C7E H7E6 56.3 .
H7E3 C7E H7E6 141.1 .
H7E4 C7E H7E6 109.5 .
H7E5 C7E H7E6 109.5 .
C4E C8E H8E1 109.5 .
C4E C8E H8E2 109.5 .
H8E1 C8E H8E2 109.5 .
C4E C8E H8E3 109.5 .
H8E1 C8E H8E3 109.5 .
H8E2 C8E H8E3 109.5 .
C4E C8E H8E4 109.5 .
H8E1 C8E H8E4 141.1 .
H8E2 C8E H8E4 56.3 .
H8E3 C8E H8E4 56.3 .
C4E C8E H8E5 109.5 .
H8E1 C8E H8E5 56.3 .
H8E2 C8E H8E5 141.1 .
H8E3 C8E H8E5 56.3 .
H8E4 C8E H8E5 109.5 .
C4E C8E H8E6 109.5 .
H8E1 C8E H8E6 56.3 .
H8E2 C8E H8E6 56.3 .
H8E3 C8E H8E6 141.1 .
H8E4 C8E H8E6 109.5 .
H8E5 C8E H8E6 109.5 .
C6E C9E H9E1 109.5 .
C6E C9E H9E2 109.5 .
H9E1 C9E H9E2 109.5 .
C6E C9E H9E3 109.5 .
H9E1 C9E H9E3 109.5 .
H9E2 C9E H9E3 109.5 .
C6E C9E H9E4 109.5 .
H9E1 C9E H9E4 141.1 .
H9E2 C9E H9E4 56.3 .
H9E3 C9E H9E4 56.3 .
C6E C9E H9E5 109.5 .
H9E1 C9E H9E5 56.3 .
H9E2 C9E H9E5 141.1 .
H9E3 C9E H9E5 56.3 .
H9E4 C9E H9E5 109.5 .
C6E C9E H9E6 109.5 .
H9E1 C9E H9E6 56.3 .
H9E2 C9E H9E6 56.3 .
H9E3 C9E H9E6 141.1 .
H9E4 C9E H9E6 109.5 .
H9E5 C9E H9E6 109.5 .
C6F C1F C2F 117.1(3) .
C6F C1F Zn3 122.2(2) .
C2F C1F Zn3 120.7(2) .
C3F C2F C1F 120.7(3) .
C3F C2F C7F 119.5(3) .
C1F C2F C7F 119.7(3) .
C4F C3F C2F 122.0(3) .
C4F C3F H3F 119.0 .
C2F C3F H3F 119.0 .
C5F C4F C3F 117.1(3) .
C5F C4F C8F 121.4(4) .
C3F C4F C8F 121.4(3) .
C4F C5F C6F 122.0(3) .
C4F C5F H5F 119.0 .
C6F C5F H5F 119.0 .
C1F C6F C5F 121.0(3) .
C1F C6F C9F 121.0(3) .
C5F C6F C9F 118.0(3) .
C2F C7F H7F1 109.5 .
C2F C7F H7F2 109.5 .
H7F1 C7F H7F2 109.5 .
C2F C7F H7F3 109.5 .
H7F1 C7F H7F3 109.5 .
H7F2 C7F H7F3 109.5 .
C2F C7F H7F4 109.5 .
H7F1 C7F H7F4 141.1 .
H7F2 C7F H7F4 56.3 .
H7F3 C7F H7F4 56.3 .
C2F C7F H7F5 109.5 .
H7F1 C7F H7F5 56.3 .
H7F2 C7F H7F5 141.1 .
H7F3 C7F H7F5 56.3 .
H7F4 C7F H7F5 109.5 .
C2F C7F H7F6 109.5 .
H7F1 C7F H7F6 56.3 .
H7F2 C7F H7F6 56.3 .
H7F3 C7F H7F6 141.1 .
H7F4 C7F H7F6 109.5 .
H7F5 C7F H7F6 109.5 .
C4F C8F H8F1 109.5 .
C4F C8F H8F2 109.5 .
H8F1 C8F H8F2 109.5 .
C4F C8F H8F3 109.5 .
H8F1 C8F H8F3 109.5 .
H8F2 C8F H8F3 109.5 .
C4F C8F H8F4 109.5 .
H8F1 C8F H8F4 141.1 .
H8F2 C8F H8F4 56.3 .
H8F3 C8F H8F4 56.3 .
C4F C8F H8F5 109.5 .
H8F1 C8F H8F5 56.3 .
H8F2 C8F H8F5 141.1 .
H8F3 C8F H8F5 56.3 .
H8F4 C8F H8F5 109.5 .
C4F C8F H8F6 109.5 .
H8F1 C8F H8F6 56.3 .
H8F2 C8F H8F6 56.3 .
H8F3 C8F H8F6 141.1 .
H8F4 C8F H8F6 109.5 .
H8F5 C8F H8F6 109.5 .
C6F C9F H9F1 109.5 .
C6F C9F H9F2 109.5 .
H9F1 C9F H9F2 109.5 .
C6F C9F H9F3 109.5 .
H9F1 C9F H9F3 109.5 .
H9F2 C9F H9F3 109.5 .
C6F C9F H9F4 109.5 .
H9F1 C9F H9F4 141.1 .
H9F2 C9F H9F4 56.3 .
H9F3 C9F H9F4 56.3 .
C6F C9F H9F5 109.5 .
H9F1 C9F H9F5 56.3 .
H9F2 C9F H9F5 141.1 .
H9F3 C9F H9F5 56.3 .
H9F4 C9F H9F5 109.5 .
C6F C9F H9F6 109.5 .
H9F1 C9F H9F6 56.3 .
H9F2 C9F H9F6 56.3 .
H9F3 C9F H9F6 141.1 .
H9F4 C9F H9F6 109.5 .
H9F5 C9F H9F6 109.5 .
C1G Zn4 C1H 137.75(12) .
C1G Zn4 N41 109.61(11) .
C1H Zn4 N41 112.64(11) .
C41 N41 C45 115.0(3) .
C41 N41 Zn4 121.1(2) .
C45 N41 Zn4 123.7(2) .
N41 C41 C42 124.5(3) .
N41 C41 H41 117.8 .
C42 C41 H41 117.8 .
C41 C42 C43 121.6(3) .
C41 C42 H42 119.2 .
C43 C42 H42 119.2 .
C43 C43 C44 122.9(3) 2_777
C43 C43 C42 123.9(3) 2_777
C44 C43 C42 113.2(3) .
C45 C44 C43 121.6(3) .
C45 C44 H44 119.2 .
C43 C44 H44 119.2 .
C44 C45 N41 124.2(3) .
C44 C45 H45 117.9 .
N41 C45 H45 117.9 .
C2G C1G C6G 116.7(3) .
C2G C1G Zn4 121.7(2) .
C6G C1G Zn4 121.5(2) .
C3G C2G C1G 120.9(3) .
C3G C2G C7G 119.3(3) .
C1G C2G C7G 119.8(3) .
C2G C3G C4G 121.6(3) .
C2G C3G H3G 119.2 .
C4G C3G H3G 119.2 .
C5G C4G C3G 117.7(3) .
C5G C4G C8G 121.6(3) .
C3G C4G C8G 120.7(3) .
C4G C5G C6G 121.7(3) .
C4G C5G H5G 119.1 .
C6G C5G H5G 119.1 .
C5G C6G C1G 121.3(3) .
C5G C6G C9G 118.2(3) .
C1G C6G C9G 120.5(3) .
C2G C7G H7G1 109.5 .
C2G C7G H7G2 109.5 .
H7G1 C7G H7G2 109.5 .
C2G C7G H7G3 109.5 .
H7G1 C7G H7G3 109.5 .
H7G2 C7G H7G3 109.5 .
C2G C7G H7G4 109.5 .
H7G1 C7G H7G4 141.1 .
H7G2 C7G H7G4 56.3 .
H7G3 C7G H7G4 56.3 .
C2G C7G H7G5 109.5 .
H7G1 C7G H7G5 56.3 .
H7G2 C7G H7G5 141.1 .
H7G3 C7G H7G5 56.3 .
H7G4 C7G H7G5 109.5 .
C2G C7G H7G6 109.5 .
H7G1 C7G H7G6 56.3 .
H7G2 C7G H7G6 56.3 .
H7G3 C7G H7G6 141.1 .
H7G4 C7G H7G6 109.5 .
H7G5 C7G H7G6 109.5 .
C4G C8G H8G1 109.5 .
C4G C8G H8G2 109.5 .
H8G1 C8G H8G2 109.5 .
C4G C8G H8G3 109.5 .
H8G1 C8G H8G3 109.5 .
H8G2 C8G H8G3 109.5 .
C4G C8G H8G4 109.5 .
H8G1 C8G H8G4 141.1 .
H8G2 C8G H8G4 56.3 .
H8G3 C8G H8G4 56.3 .
C4G C8G H8G5 109.5 .
H8G1 C8G H8G5 56.3 .
H8G2 C8G H8G5 141.1 .
H8G3 C8G H8G5 56.3 .
H8G4 C8G H8G5 109.5 .
C4G C8G H8G6 109.5 .
H8G1 C8G H8G6 56.3 .
H8G2 C8G H8G6 56.3 .
H8G3 C8G H8G6 141.1 .
H8G4 C8G H8G6 109.5 .
H8G5 C8G H8G6 109.5 .
C6G C9G H9G1 109.5 .
C6G C9G H9G2 109.5 .
H9G1 C9G H9G2 109.5 .
C6G C9G H9G3 109.5 .
H9G1 C9G H9G3 109.5 .
H9G2 C9G H9G3 109.5 .
C6G C9G H9G4 109.5 .
H9G1 C9G H9G4 141.1 .
H9G2 C9G H9G4 56.3 .
H9G3 C9G H9G4 56.3 .
C6G C9G H9G5 109.5 .
H9G1 C9G H9G5 56.3 .
H9G2 C9G H9G5 141.1 .
H9G3 C9G H9G5 56.3 .
H9G4 C9G H9G5 109.5 .
C6G C9G H9G6 109.5 .
H9G1 C9G H9G6 56.3 .
H9G2 C9G H9G6 56.3 .
H9G3 C9G H9G6 141.1 .
H9G4 C9G H9G6 109.5 .
H9G5 C9G H9G6 109.5 .
C6H C1H C2H 116.7(3) .
C6H C1H Zn4 121.2(2) .
C2H C1H Zn4 122.0(2) .
C3H C2H C1H 121.0(3) .
C3H C2H C7H 119.5(3) .
C1H C2H C7H 119.4(3) .
C4H C3H C2H 121.9(3) .
C4H C3H H3H 119.0 .
C2H C3H H3H 119.0 .
C3H C4H C5H 117.8(3) .
C3H C4H C8H 121.0(4) .
C5H C4H C8H 121.2(4) .
C4H C5H C6H 121.6(3) .
C4H C5H H5H 119.2 .
C6H C5H H5H 119.2 .
C5H C6H C1H 120.8(3) .
C5H C6H C9H 119.2(3) .
C1H C6H C9H 119.9(3) .
C2H C7H H7H1 109.5 .
C2H C7H H7H2 109.5 .
H7H1 C7H H7H2 109.5 .
C2H C7H H7H3 109.5 .
H7H1 C7H H7H3 109.5 .
H7H2 C7H H7H3 109.5 .
C2H C7H H7H4 109.5 .
H7H1 C7H H7H4 141.1 .
H7H2 C7H H7H4 56.3 .
H7H3 C7H H7H4 56.3 .
C2H C7H H7H5 109.5 .
H7H1 C7H H7H5 56.3 .
H7H2 C7H H7H5 141.1 .
H7H3 C7H H7H5 56.3 .
H7H4 C7H H7H5 109.5 .
C2H C7H H7H6 109.5 .
H7H1 C7H H7H6 56.3 .
H7H2 C7H H7H6 56.3 .
H7H3 C7H H7H6 141.1 .
H7H4 C7H H7H6 109.5 .
H7H5 C7H H7H6 109.5 .
C4H C8H H8H1 109.5 .
C4H C8H H8H2 109.5 .
H8H1 C8H H8H2 109.5 .
C4H C8H H8H3 109.5 .
H8H1 C8H H8H3 109.5 .
H8H2 C8H H8H3 109.5 .
C4H C8H H8H4 109.5 .
H8H1 C8H H8H4 141.1 .
H8H2 C8H H8H4 56.3 .
H8H3 C8H H8H4 56.3 .
C4H C8H H8H5 109.5 .
H8H1 C8H H8H5 56.3 .
H8H2 C8H H8H5 141.1 .
H8H3 C8H H8H5 56.3 .
H8H4 C8H H8H5 109.5 .
C4H C8H H8H6 109.5 .
H8H1 C8H H8H6 56.3 .
H8H2 C8H H8H6 56.3 .
H8H3 C8H H8H6 141.1 .
H8H4 C8H H8H6 109.5 .
H8H5 C8H H8H6 109.5 .
C6H C9H H9H1 109.5 .
C6H C9H H9H2 109.5 .
H9H1 C9H H9H2 109.5 .
C6H C9H H9H3 109.5 .
H9H1 C9H H9H3 109.5 .
H9H2 C9H H9H3 109.5 .
C6H C9H H9H4 109.5 .
H9H1 C9H H9H4 141.1 .
H9H2 C9H H9H4 56.3 .
H9H3 C9H H9H4 56.3 .
C6H C9H H9H5 109.5 .
H9H1 C9H H9H5 56.3 .
H9H2 C9H H9H5 141.1 .
H9H3 C9H H9H5 56.3 .
H9H4 C9H H9H5 109.5 .
C6H C9H H9H6 109.5 .
H9H1 C9H H9H6 56.3 .
H9H2 C9H H9H6 56.3 .
H9H3 C9H H9H6 141.1 .
H9H4 C9H H9H6 109.5 .
H9H5 C9H H9H6 109.5 .
O1S K1 O1TT 172.7(4) .
O1S K1 O1T 159.99(17) .
O1TT K1 O1T 14.2(3) .
O1S K1 O16 81.24(9) .
O1TT K1 O16 97.2(3) .
O1T K1 O16 85.03(16) .
O1S K1 O12 95.20(10) .
O1TT K1 O12 91.8(4) .
O1T K1 O12 104.13(14) .
O16 K1 O12 118.21(8) .
O1S K1 O15 82.73(10) .
O1TT K1 O15 90.3(4) .
O1T K1 O15 77.96(14) .
O16 K1 O15 61.79(8) .
O12 K1 O15 177.91(7) .
O1S K1 O13 96.36(10) .
O1TT K1 O13 85.2(3) .
O1T K1 O13 97.38(16) .
O16 K1 O13 177.58(7) .
O12 K1 O13 61.50(7) .
O15 K1 O13 118.39(7) .
O1S K1 O11 99.95(8) .
O1TT K1 O11 85.2(3) .
O1T K1 O11 85.50(10) .
O16 K1 O11 59.93(8) .
O12 K1 O11 60.18(8) .
O15 K1 O11 120.34(8) .
O13 K1 O11 120.39(8) .
O1S K1 O14 78.82(8) .
O1TT K1 O14 96.0(3) .
O1T K1 O14 95.81(11) .
O16 K1 O14 120.16(8) .
O12 K1 O14 119.36(8) .
O15 K1 O14 60.07(7) .
O13 K1 O14 59.46(7) .
O11 K1 O14 178.69(7) .
O1S K1 C4S 22.72(9) .
O1TT K1 C4S 161.9(3) .
O1T K1 C4S 154.61(18) .
O16 K1 C4S 70.27(13) .
O12 K1 C4S 83.39(14) .
O15 K1 C4S 94.74(14) .
O13 K1 C4S 107.36(13) .
O11 K1 C4S 77.24(9) .
O14 K1 C4S 101.52(9) .
O1S K1 C1T 151.39(10) .
O1TT K1 C1T 21.9(3) .
O1T K1 C1T 21.64(13) .
O16 K1 C1T 101.29(10) .
O12 K1 C1T 108.03(10) .
O15 K1 C1T 73.89(10) .
O13 K1 C1T 80.98(9) .
O11 K1 C1T 105.96(9) .
O14 K1 C1T 75.34(9) .
C4S K1 C1T 168.33(16) .
C112 O11 C101 113.9(3) .
C112 O11 K1 115.6(2) .
C101 O11 K1 115.5(2) .
C102 O12 C103 112.8(3) .
C102 O12 K1 113.8(2) .
C103 O12 K1 112.31(19) .
C104 O13 C105 113.6(3) .
C104 O13 K1 112.5(2) .
C105 O13 K1 116.1(2) .
C106 O14 C107 113.7(3) .
C106 O14 K1 113.9(2) .
C107 O14 K1 113.3(2) .
C108 O15 C109 112.2(3) .
C108 O15 K1 114.2(2) .
C109 O15 K1 111.5(2) .
C110 O16 C111 112.1(3) .
C110 O16 K1 112.7(2) .
C111 O16 K1 115.7(2) .
O11 C101 C102 109.1(3) .
O11 C101 H10A 109.9 .
C102 C101 H10A 109.9 .
O11 C101 H10B 109.9 .
C102 C101 H10B 109.9 .
H10A C101 H10B 108.3 .
O12 C102 C101 109.8(3) .
O12 C102 H10C 109.7 .
C101 C102 H10C 109.7 .
O12 C102 H10D 109.7 .
C101 C102 H10D 109.7 .
H10C C102 H10D 108.2 .
O12 C103 C104 110.7(3) .
O12 C103 H10E 109.5 .
C104 C103 H10E 109.5 .
O12 C103 H10F 109.5 .
C104 C103 H10F 109.5 .
H10E C103 H10F 108.1 .
O13 C104 C103 109.4(3) .
O13 C104 H10G 109.8 .
C103 C104 H10G 109.8 .
O13 C104 H10H 109.8 .
C103 C104 H10H 109.8 .
H10G C104 H10H 108.2 .
O13 C105 C106 108.6(3) .
O13 C105 H10I 110.0 .
C106 C105 H10I 110.0 .
O13 C105 H10J 110.0 .
C106 C105 H10J 110.0 .
H10I C105 H10J 108.3 .
O14 C106 C105 108.7(3) .
O14 C106 H10K 109.9 .
C105 C106 H10K 109.9 .
O14 C106 H10L 109.9 .
C105 C106 H10L 109.9 .
H10K C106 H10L 108.3 .
O14 C107 C108 109.8(3) .
O14 C107 H10M 109.7 .
C108 C107 H10M 109.7 .
O14 C107 H10N 109.7 .
C108 C107 H10N 109.7 .
H10M C107 H10N 108.2 .
O15 C108 C107 107.6(3) .
O15 C108 H10O 110.2 .
C107 C108 H10O 110.2 .
O15 C108 H10P 110.2 .
C107 C108 H10P 110.2 .
H10O C108 H10P 108.5 .
O15 C109 C110 110.0(3) .
O15 C109 H10Q 109.7 .
C110 C109 H10Q 109.7 .
O15 C109 H10R 109.7 .
C110 C109 H10R 109.7 .
H10Q C109 H10R 108.2 .
O16 C110 C109 108.7(3) .
O16 C110 H10S 110.0 .
C109 C110 H10S 109.9 .
O16 C110 H10T 109.9 .
C109 C110 H10T 110.0 .
H10S C110 H10T 108.3 .
O16 C111 C112 109.7(3) .
O16 C111 H11A 109.7 .
C112 C111 H11A 109.7 .
O16 C111 H11B 109.7 .
C112 C111 H11B 109.7 .
H11A C111 H11B 108.2 .
O11 C112 C111 108.8(3) .
O11 C112 H11C 109.9 .
C111 C112 H11C 109.9 .
O11 C112 H11D 109.9 .
C111 C112 H11D 109.9 .
H11C C112 H11D 108.3 .
O1U K2 O1V 159.43(11) .
O1U K2 O26 76.48(8) .
O1V K2 O26 90.86(8) .
O1U K2 O22 100.48(9) .
O1V K2 O22 99.75(9) .
O26 K2 O22 117.45(7) .
O1U K2 O23 99.52(8) .
O1V K2 O23 93.48(8) .
O26 K2 O23 175.62(7) .
O22 K2 O23 61.16(7) .
O1U K2 O25 75.29(9) .
O1V K2 O25 84.47(8) .
O26 K2 O25 61.78(6) .
O22 K2 O25 175.76(7) .
O23 K2 O25 119.25(7) .
O1U K2 O24 77.00(7) .
O1V K2 O24 96.22(7) .
O26 K2 O24 120.28(7) .
O22 K2 O24 119.43(7) .
O23 K2 O24 59.85(7) .
O25 K2 O24 60.10(6) .
O1U K2 O21 102.54(8) .
O1V K2 O21 84.20(7) .
O26 K2 O21 59.49(6) .
O22 K2 O21 60.66(7) .
O23 K2 O21 120.35(7) .
O25 K2 O21 119.77(6) .
O24 K2 O21 179.54(7) .
O1U K2 C4U 21.06(8) .
O1V K2 C4U 154.67(10) .
O26 K2 C4U 63.85(8) .
O22 K2 C4U 91.33(9) .
O23 K2 C4U 111.79(9) .
O25 K2 C4U 84.63(8) .
O24 K2 C4U 98.02(8) .
O21 K2 C4U 81.52(8) .
C201 O21 C212 112.9(3) .
C201 O21 K2 116.15(19) .
C212 O21 K2 115.98(18) .
C203 O22 C202 111.7(3) .
C203 O22 K2 113.47(19) .
C202 O22 K2 110.71(19) .
C205 O23 C204 112.6(3) .
C205 O23 K2 116.1(2) .
C204 O23 K2 112.53(18) .
C207 O24 C206 112.7(2) .
C207 O24 K2 114.71(17) .
C206 O24 K2 114.09(19) .
C209 O25 C208 112.3(2) .
C209 O25 K2 111.24(17) .
C208 O25 K2 114.43(19) .
C210 O26 C211 111.1(2) .
C210 O26 K2 113.96(17) .
C211 O26 K2 117.23(18) .
O21 C201 C202 108.6(3) .
O21 C201 H20A 110.0 .
C202 C201 H20A 110.0 .
O21 C201 H20B 110.0 .
C202 C201 H20B 110.0 .
H20A C201 H20B 108.3 .
O22 C202 C201 110.5(3) .
O22 C202 H20C 109.5 .
C201 C202 H20C 109.5 .
O22 C202 H20D 109.5 .
C201 C202 H20D 109.5 .
H20C C202 H20D 108.1 .
O22 C203 C204 110.0(3) .
O22 C203 H20E 109.7 .
C204 C203 H20E 109.7 .
O22 C203 H20F 109.7 .
C204 C203 H20F 109.7 .
H20E C203 H20F 108.2 .
O23 C204 C203 109.1(3) .
O23 C204 H20G 109.9 .
C203 C204 H20G 109.9 .
O23 C204 H20H 109.9 .
C203 C204 H20H 109.9 .
H20G C204 H20H 108.3 .
O23 C205 C206 108.2(3) .
O23 C205 H20I 110.1 .
C206 C205 H20I 110.1 .
O23 C205 H20J 110.1 .
C206 C205 H20J 110.1 .
H20I C205 H20J 108.4 .
O24 C206 C205 108.1(3) .
O24 C206 H20K 110.1 .
C205 C206 H20K 110.1 .
O24 C206 H20L 110.1 .
C205 C206 H20L 110.1 .
H20K C206 H20L 108.4 .
O24 C207 C208 108.9(3) .
O24 C207 H20M 109.9 .
C208 C207 H20M 109.9 .
O24 C207 H20N 109.9 .
C208 C207 H20N 109.9 .
H20M C207 H20N 108.3 .
O25 C208 C207 108.5(3) .
O25 C208 H20O 110.0 .
C207 C208 H20O 110.0 .
O25 C208 H20P 110.0 .
C207 C208 H20P 110.0 .
H20O C208 H20P 108.4 .
O25 C209 C210 109.5(3) .
O25 C209 H20Q 109.8 .
C210 C209 H20Q 109.8 .
O25 C209 H20R 109.8 .
C210 C209 H20R 109.8 .
H20Q C209 H20R 108.2 .
O26 C210 C209 108.9(3) .
O26 C210 H21A 109.9 .
C209 C210 H21A 109.9 .
O26 C210 H21B 109.9 .
C209 C210 H21B 109.9 .
H21A C210 H21B 108.3 .
O26 C211 C212 108.4(3) .
O26 C211 H21C 110.0 .
C212 C211 H21C 110.0 .
O26 C211 H21D 110.0 .
C212 C211 H21D 110.0 .
H21C C211 H21D 108.4 .
O21 C212 C211 108.5(3) .
O21 C212 H21E 110.0 .
C211 C212 H21E 110.0 .
O21 C212 H21F 110.0 .
C211 C212 H21F 110.0 .
H21E C212 H21F 108.4 .
C1S O1S C4S 107.3(3) .
C1S O1S K1 135.3(3) .
C4S O1S K1 110.4(2) .
O1S C1S C2S 107.5(3) .
O1S C1S H1S1 110.2 .
C2S C1S H1S1 110.2 .
O1S C1S H1S2 110.2 .
C2S C1S H1S2 110.2 .
H1S1 C1S H1S2 108.5 .
C1S C2S C3S 104.6(3) .
C1S C2S H2S1 110.8 .
C3S C2S H2S1 110.8 .
C1S C2S H2S2 110.8 .
C3S C2S H2S2 110.8 .
H2S1 C2S H2S2 108.9 .
C4S C3S C2S 104.1(3) .
C4S C3S H3S1 110.9 .
C2S C3S H3S1 110.9 .
C4S C3S H3S2 110.9 .
C2S C3S H3S2 110.9 .
H3S1 C3S H3S2 109.0 .
O1S C4S C3S 107.3(4) .
O1S C4S K1 46.86(17) .
C3S C4S K1 153.4(3) .
O1S C4S H4S1 110.3 .
C3S C4S H4S1 110.3 .
K1 C4S H4S1 88.5 .
O1S C4S H4S2 110.3 .
C3S C4S H4S2 110.3 .
K1 C4S H4S2 79.6 .
H4S1 C4S H4S2 108.5 .
C1T O1T C4T 103.1(4) .
C1T O1T K1 113.3(3) .
C4T O1T K1 138.8(4) .
C4T C3T C2T 105.4(4) .
C4T C3T H3T1 110.7 .
C2T C3T H3T1 110.7 .
C4T C3T H3T2 110.7 .
C2T C3T H3T2 110.7 .
H3T1 C3T H3T2 108.8 .
O1T C4T C3T 107.4(6) .
O1T C4T H4T1 110.2 .
C3T C4T H4T1 110.2 .
O1T C4T H4T2 110.2 .
C3T C4T H4T2 110.2 .
H4T1 C4T H4T2 108.5 .
C4TT O1TT C1T 112.9(13) .
C4TT O1TT K1 125.3(12) .
C1T O1TT K1 112.9(8) .
C4TT C3TT C2T 110.1(18) .
C4TT C3TT H3T3 109.6 .
C2T C3TT H3T3 109.6 .
C4TT C3TT H3T4 109.6 .
C2T C3TT H3T4 109.6 .
H3T3 C3TT H3T4 108.1 .
O1TT C4TT C3TT 106.1(16) .
O1TT C4TT H4T3 110.5 .
C3TT C4TT H4T3 110.5 .
O1TT C4TT H4T4 110.5 .
C3TT C4TT H4T4 110.5 .
H4T3 C4TT H4T4 108.7 .
O1T C1T C2T 106.9(4) .
O1TT C1T C2T 103.2(7) .
O1T C1T K1 45.1(2) .
O1TT C1T K1 45.2(6) .
C2T C1T K1 148.2(3) .
O1T C1T H1T1 110.3 .
O1TT C1T H1T1 87.2 .
C2T C1T H1T1 110.3 .
K1 C1T H1T1 75.7 .
O1T C1T H1T2 110.3 .
O1TT C1T H1T2 134.1 .
C2T C1T H1T2 110.3 .
K1 C1T H1T2 96.0 .
H1T1 C1T H1T2 108.6 .
C3TT C2T C1T 100.7(12) .
C1T C2T C3T 102.4(4) .
C3TT C2T H2T1 86.0 .
C1T C2T H2T1 111.3 .
C3T C2T H2T1 111.3 .
C3TT C2T H2T2 135.2 .
C1T C2T H2T2 111.3 .
C3T C2T H2T2 111.3 .
H2T1 C2T H2T2 109.2 .
C4U O1U C1U 109.4(3) .
C4U O1U K2 115.2(2) .
C1U O1U K2 126.3(2) .
O1U C1U C2U 105.3(3) .
O1U C1U H1U1 110.7 .
C2U C1U H1U1 110.7 .
O1U C1U H1U2 110.7 .
C2U C1U H1U2 110.7 .
H1U1 C1U H1U2 108.8 .
C3U C2U C1U 106.6(3) .
C3U C2U H2U1 110.4 .
C1U C2U H2U1 110.4 .
C3U C2U H2U2 110.4 .
C1U C2U H2U2 110.4 .
H2U1 C2U H2U2 108.6 .
C2U C3U C4U 105.1(4) .
C2U C3U H3U1 110.7 .
C4U C3U H3U1 110.7 .
C2U C3U H3U2 110.7 .
C4U C3U H3U2 110.7 .
H3U1 C3U H3U2 108.8 .
O1U C4U C3U 106.0(3) .
C3U C4U K2 149.8(3) .
O1U C4U H4U1 110.5 .
C3U C4U H4U1 110.5 .
K2 C4U H4U1 84.9 .
O1U C4U H4U2 110.5 .
C3U C4U H4U2 110.5 .
K2 C4U H4U2 87.2 .
H4U1 C4U H4U2 108.7 .
C4V O1V C1V 107.2(3) .
C4V O1V K2 131.9(2) .
C1V O1V K2 115.7(2) .
O1V C1V C2V 105.6(3) .
O1V C1V H1V1 110.6 .
C2V C1V H1V1 110.6 .
O1V C1V H1V2 110.6 .
C2V C1V H1V2 110.6 .
H1V1 C1V H1V2 108.7 .
C1V C2V C3V 103.1(3) .
C1V C2V H2V1 111.1 .
C3V C2V H2V1 111.1 .
C1V C2V H2V2 111.1 .
C3V C2V H2V2 111.1 .
H2V1 C2V H2V2 109.1 .
C4V C3V C2V 105.0(3) .
C4V C3V H3V1 110.8 .
C2V C3V H3V1 110.8 .
C4V C3V H3V2 110.8 .
C2V C3V H3V2 110.8 .
H3V1 C3V H3V2 108.8 .
O1V C4V C3V 109.4(3) .
O1V C4V H4V1 109.8 .
C3V C4V H4V1 109.8 .
O1V C4V H4V2 109.8 .
C3V C4V H4V2 109.8 .
H4V1 C4V H4V2 108.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1A 1.991(3) .
Zn1 C1B 1.995(3) .
Zn1 N11 2.048(2) .
Zn2 C1C 1.982(3) .
Zn2 C1D 1.985(3) .
Zn2 N12 2.033(2) .
N11 C11 1.356(4) .
N11 C15 1.364(4) .
N12 C18 1.356(4) .
N12 C20 1.358(4) .
C11 C12 1.360(4) .
C11 H11 0.9500 .
C12 C13 1.423(4) .
C12 H12 0.9500 .
C13 C14 1.422(4) .
C13 C16 1.424(4) .
C14 C15 1.360(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.420(4) .
C16 C19 1.428(4) .
C17 C18 1.371(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.358(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C1A C6A 1.400(4) .
C1A C2A 1.413(4) .
C2A C3A 1.391(4) .
C2A C7A 1.519(4) .
C3A C4A 1.374(5) .
C3A H3A 0.9500 .
C4A C5A 1.392(5) .
C4A C8A 1.517(5) .
C5A C6A 1.400(4) .
C5A H5A 0.9500 .
C6A C9A 1.511(5) .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C7A H7A4 0.9800 .
C7A H7A5 0.9800 .
C7A H7A6 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C8A H8A4 0.9800 .
C8A H8A5 0.9800 .
C8A H8A6 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C9A H9A4 0.9800 .
C9A H9A5 0.9800 .
C9A H9A6 0.9800 .
C1B C6B 1.403(4) .
C1B C2B 1.411(4) .
C2B C3B 1.378(4) .
C2B C7B 1.513(5) .
C3B C4B 1.393(5) .
C3B H3B 0.9500 .
C4B C5B 1.388(5) .
C4B C8B 1.506(4) .
C5B C6B 1.404(4) .
C5B H5B 0.9500 .
C6B C9B 1.512(5) .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C7B H7B4 0.9800 .
C7B H7B5 0.9800 .
C7B H7B6 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C8B H8B4 0.9800 .
C8B H8B5 0.9800 .
C8B H8B6 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C9B H9B4 0.9800 .
C9B H9B5 0.9800 .
C9B H9B6 0.9800 .
C1C C6C 1.403(4) .
C1C C2C 1.404(4) .
C2C C3C 1.390(5) .
C2C C7C 1.517(5) .
C3C C4C 1.358(5) .
C3C H3C 0.9500 .
C4C C5C 1.392(5) .
C4C C8C 1.532(5) .
C5C C6C 1.418(5) .
C5C H5C 0.9500 .
C6C C9C 1.502(5) .
C7C H7C1 0.9800 .
C7C H7C2 0.9800 .
C7C H7C3 0.9800 .
C7C H7C4 0.9800 .
C7C H7C5 0.9800 .
C7C H7C6 0.9800 .
C8C H8C1 0.9800 .
C8C H8C2 0.9800 .
C8C H8C3 0.9800 .
C8C H8C4 0.9800 .
C8C H8C5 0.9800 .
C8C H8C6 0.9800 .
C9C H9C1 0.9800 .
C9C H9C2 0.9800 .
C9C H9C3 0.9800 .
C9C H9C4 0.9800 .
C9C H9C5 0.9800 .
C9C H9C6 0.9800 .
C1D C2D 1.408(4) .
C1D C6D 1.408(4) .
C2D C3D 1.389(4) .
C2D C7D 1.509(4) .
C3D C4D 1.385(5) .
C3D H3D 0.9500 .
C4D C5D 1.384(5) .
C4D C8D 1.514(5) .
C5D C6D 1.406(4) .
C5D H5D 0.9500 .
C6D C9D 1.508(5) .
C7D H7D1 0.9800 .
C7D H7D2 0.9800 .
C7D H7D3 0.9800 .
C7D H7D4 0.9800 .
C7D H7D5 0.9800 .
C7D H7D6 0.9800 .
C8D H8D1 0.9800 .
C8D H8D2 0.9800 .
C8D H8D3 0.9800 .
C8D H8D4 0.9800 .
C8D H8D5 0.9800 .
C8D H8D6 0.9800 .
C9D H9D1 0.9800 .
C9D H9D2 0.9800 .
C9D H9D3 0.9800 .
C9D H9D4 0.9800 .
C9D H9D5 0.9800 .
C9D H9D6 0.9800 .
Zn3 C1E 1.982(3) .
Zn3 C1F 1.996(3) .
Zn3 N31 2.054(2) .
N31 C31 1.363(4) .
N31 C35 1.370(4) .
C31 C32 1.369(4) .
C31 H31 0.9500 .
C32 C33 1.431(4) .
C32 H32 0.9500 .
C33 C33 1.422(5) 2_665
C33 C34 1.428(4) .
C34 C35 1.361(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C1E C6E 1.408(4) .
C1E C2E 1.417(4) .
C2E C3E 1.390(5) .
C2E C7E 1.503(5) .
C3E C4E 1.381(6) .
C3E H3E 0.9500 .
C4E C5E 1.382(6) .
C4E C8E 1.529(5) .
C5E C6E 1.406(5) .
C5E H5E 0.9500 .
C6E C9E 1.509(5) .
C7E H7E1 0.9800 .
C7E H7E2 0.9800 .
C7E H7E3 0.9800 .
C7E H7E4 0.9800 .
C7E H7E5 0.9800 .
C7E H7E6 0.9800 .
C8E H8E1 0.9800 .
C8E H8E2 0.9800 .
C8E H8E3 0.9800 .
C8E H8E4 0.9800 .
C8E H8E5 0.9800 .
C8E H8E6 0.9800 .
C9E H9E1 0.9800 .
C9E H9E2 0.9800 .
C9E H9E3 0.9800 .
C9E H9E4 0.9800 .
C9E H9E5 0.9800 .
C9E H9E6 0.9800 .
C1F C6F 1.394(4) .
C1F C2F 1.412(4) .
C2F C3F 1.397(5) .
C2F C7F 1.507(5) .
C3F C4F 1.389(5) .
C3F H3F 0.9500 .
C4F C5F 1.383(5) .
C4F C8F 1.507(5) .
C5F C6F 1.402(4) .
C5F H5F 0.9500 .
C6F C9F 1.523(4) .
C7F H7F1 0.9800 .
C7F H7F2 0.9800 .
C7F H7F3 0.9800 .
C7F H7F4 0.9800 .
C7F H7F5 0.9800 .
C7F H7F6 0.9800 .
C8F H8F1 0.9800 .
C8F H8F2 0.9800 .
C8F H8F3 0.9800 .
C8F H8F4 0.9800 .
C8F H8F5 0.9800 .
C8F H8F6 0.9800 .
C9F H9F1 0.9800 .
C9F H9F2 0.9800 .
C9F H9F3 0.9800 .
C9F H9F4 0.9800 .
C9F H9F5 0.9800 .
C9F H9F6 0.9800 .
Zn4 C1G 1.978(3) .
Zn4 C1H 1.985(3) .
Zn4 N41 2.037(3) .
N41 C41 1.358(4) .
N41 C45 1.365(4) .
C41 C42 1.360(4) .
C41 H41 0.9500 .
C42 C43 1.428(4) .
C42 H42 0.9500 .
C43 C43 1.406(6) 2_777
C43 C44 1.424(4) .
C44 C45 1.363(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C1G C2G 1.412(4) .
C1G C6G 1.412(4) .
C2G C3G 1.389(4) .
C2G C7G 1.508(4) .
C3G C4G 1.399(4) .
C3G H3G 0.9500 .
C4G C5G 1.381(4) .
C4G C8G 1.505(5) .
C5G C6G 1.388(4) .
C5G H5G 0.9500 .
C6G C9G 1.513(4) .
C7G H7G1 0.9800 .
C7G H7G2 0.9800 .
C7G H7G3 0.9800 .
C7G H7G4 0.9800 .
C7G H7G5 0.9800 .
C7G H7G6 0.9800 .
C8G H8G1 0.9800 .
C8G H8G2 0.9800 .
C8G H8G3 0.9800 .
C8G H8G4 0.9800 .
C8G H8G5 0.9800 .
C8G H8G6 0.9800 .
C9G H9G1 0.9800 .
C9G H9G2 0.9800 .
C9G H9G3 0.9800 .
C9G H9G4 0.9800 .
C9G H9G5 0.9800 .
C9G H9G6 0.9800 .
C1H C6H 1.406(4) .
C1H C2H 1.418(4) .
C2H C3H 1.391(5) .
C2H C7H 1.505(5) .
C3H C4H 1.381(5) .
C3H H3H 0.9500 .
C4H C5H 1.388(5) .
C4H C8H 1.514(5) .
C5H C6H 1.404(5) .
C5H H5H 0.9500 .
C6H C9H 1.508(5) .
C7H H7H1 0.9800 .
C7H H7H2 0.9800 .
C7H H7H3 0.9800 .
C7H H7H4 0.9800 .
C7H H7H5 0.9800 .
C7H H7H6 0.9800 .
C8H H8H1 0.9800 .
C8H H8H2 0.9800 .
C8H H8H3 0.9800 .
C8H H8H4 0.9800 .
C8H H8H5 0.9800 .
C8H H8H6 0.9800 .
C9H H9H1 0.9800 .
C9H H9H2 0.9800 .
C9H H9H3 0.9800 .
C9H H9H4 0.9800 .
C9H H9H5 0.9800 .
C9H H9H6 0.9800 .
K1 O1S 2.678(3) .
K1 O1TT 2.723(15) .
K1 O1T 2.726(4) .
K1 O16 2.776(2) .
K1 O12 2.786(2) .
K1 O15 2.798(2) .
K1 O13 2.806(2) .
K1 O11 2.818(2) .
K1 O14 2.829(2) .
O11 C112 1.422(5) .
O11 C101 1.430(5) .
O12 C102 1.410(5) .
O12 C103 1.443(5) .
O13 C104 1.412(4) .
O13 C105 1.434(4) .
O14 C106 1.412(4) .
O14 C107 1.417(4) .
O15 C108 1.415(4) .
O15 C109 1.426(5) .
O16 C110 1.417(5) .
O16 C111 1.435(4) .
C101 C102 1.478(6) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.461(6) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 C106 1.473(6) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C107 C108 1.477(6) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9900 .
C108 H10P 0.9900 .
C109 C110 1.481(6) .
C109 H10Q 0.9900 .
C109 H10R 0.9900 .
C110 H10S 0.9900 .
C110 H10T 0.9900 .
C111 C112 1.474(6) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
K2 O1U 2.691(3) .
K2 O1V 2.715(2) .
K2 O26 2.770(2) .
K2 O22 2.803(2) .
K2 O23 2.809(2) .
K2 O25 2.813(2) .
K2 O24 2.814(2) .
K2 O21 2.819(2) .
O21 C201 1.423(4) .
O21 C212 1.423(4) .
O22 C203 1.425(4) .
O22 C202 1.428(4) .
O23 C205 1.420(4) .
O23 C204 1.426(4) .
O24 C207 1.417(4) .
O24 C206 1.419(4) .
O25 C209 1.419(4) .
O25 C208 1.427(4) .
O26 C210 1.423(4) .
O26 C211 1.426(4) .
C201 C202 1.483(5) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.481(5) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 C206 1.509(5) .
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 H20K 0.9900 .
C206 H20L 0.9900 .
C207 C208 1.493(5) .
C207 H20M 0.9900 .
C207 H20N 0.9900 .
C208 H20O 0.9900 .
C208 H20P 0.9900 .
C209 C210 1.505(5) .
C209 H20Q 0.9900 .
C209 H20R 0.9900 .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C212 1.496(5) .
C211 H21C 0.9900 .
C211 H21D 0.9900 .
C212 H21E 0.9900 .
C212 H21F 0.9900 .
O1S C1S 1.378(5) .
O1S C4S 1.417(5) .
C1S C2S 1.507(5) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.508(5) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.470(5) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
O1T C1T 1.419(6) .
O1T C4T 1.430(8) .
C3T C4T 1.445(8) .
C3T C2T 1.524(7) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
O1TT C4TT 1.31(2) .
O1TT C1T 1.431(15) .
C3TT C4TT 1.41(3) .
C3TT C2T 1.499(16) .
C3TT H3T3 0.9900 .
C3TT H3T4 0.9900 .
C4TT H4T3 0.9900 .
C4TT H4T4 0.9900 .
C1T C2T 1.501(5) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
O1U C4U 1.398(4) .
O1U C1U 1.400(4) .
C1U C2U 1.494(6) .
C1U H1U1 0.9900 .
C1U H1U2 0.9900 .
C2U C3U 1.464(6) .
C2U H2U1 0.9900 .
C2U H2U2 0.9900 .
C3U C4U 1.476(5) .
C3U H3U1 0.9900 .
C3U H3U2 0.9900 .
C4U H4U1 0.9900 .
C4U H4U2 0.9900 .
O1V C4V 1.390(5) .
O1V C1V 1.421(4) .
C1V C2V 1.508(5) .
C1V H1V1 0.9900 .
C1V H1V2 0.9900 .
C2V C3V 1.518(5) .
C2V H2V1 0.9900 .
C2V H2V2 0.9900 .
C3V C4V 1.470(6) .
C3V H3V1 0.9900 .
C3V H3V2 0.9900 .
C4V H4V1 0.9900 .
C4V H4V2 0.9900 .
