#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081456.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_4081456
loop_
_publ_author_name
'Waters, Jordan B.'
'Turbervill, Robert S. P.'
'Goicoechea, Jose M.'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_section_title
;
 Group 12 Metal Complexes of N-Heterocyclic Ditopic Carbanionic Carbenes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5190
_journal_paper_doi               10.1021/om400728u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C63 H81 Zn K N4, C6 H14, 0.5(C4 H8 O)'
_chemical_formula_sum            'C71 H99 K N4 O0.5 Zn'
_chemical_formula_weight         1121.01
_chemical_name_systematic
;
 K[Zn(mes)(IPr-H)2]*hex*0.5THF
;
_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                72.0670(10)
_cell_angle_beta                 85.8780(10)
_cell_angle_gamma                75.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7270(2)
_cell_length_b                   14.2701(2)
_cell_length_c                   19.9779(3)
_cell_measurement_reflns_used    38608
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.4174
_cell_measurement_theta_min      3.3563
_cell_volume                     3336.66(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72842
_diffrn_reflns_theta_full        76.61
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13857
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+2.4198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                12508
_reflns_number_total             13857
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om400728u_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C71 H99 K N4 O0.50 Zn'
_cod_database_code               4081456
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
K1 K 1.0000 0.0000 1.0000 0.0695(3) Uani 1 2 d S
K2 K 0.5000 0.5000 0.5000 0.0673(3) Uani 1 2 d S
Zn1 Zn 0.835733(19) 0.430656(17) 0.750768(12) 0.02534(9) Uani 1 1 d .
N1 N 1.00700(13) 0.29623(12) 0.94288(8) 0.0284(3) Uani 1 1 d .
N2 N 0.93016(13) 0.23823(12) 0.87979(8) 0.0269(3) Uani 1 1 d .
C1 C 0.99105(16) 0.20713(15) 0.94001(10) 0.0302(4) Uani 1 1 d .
C2 C 0.95767(16) 0.37807(14) 0.88615(10) 0.0290(4) Uani 1 1 d .
H2 H 0.9590 0.4469 0.8782 0.035 Uiso 1 1 calc R
C3 C 0.90750(15) 0.34347(14) 0.84409(10) 0.0276(4) Uani 1 1 d .
C4 C 1.07233(17) 0.30230(15) 0.99648(10) 0.0321(4) Uani 1 1 d .
C5 C 1.02036(18) 0.33076(16) 1.05410(11) 0.0355(4) Uani 1 1 d .
C6 C 1.0859(2) 0.3370(2) 1.10486(12) 0.0475(6) Uani 1 1 d .
H6 H 1.0533 0.3561 1.1446 0.057 Uiso 1 1 calc R
C7 C 1.1970(2) 0.3160(3) 1.09820(14) 0.0604(7) Uani 1 1 d .
H7 H 1.2402 0.3217 1.1330 0.072 Uiso 1 1 calc R
C8 C 1.2467(2) 0.2868(3) 1.04155(15) 0.0578(7) Uani 1 1 d .
H8 H 1.3237 0.2719 1.0381 0.069 Uiso 1 1 calc R
C9 C 1.18526(19) 0.27874(19) 0.98927(12) 0.0419(5) Uani 1 1 d .
C10 C 0.89886(19) 0.34668(17) 1.06346(12) 0.0395(5) Uani 1 1 d .
H10 H 0.8652 0.3605 1.0166 0.047 Uiso 1 1 calc R
C11 C 0.8749(3) 0.2495(3) 1.1128(2) 0.0818(11) Uani 1 1 d .
H11A H 0.7963 0.2595 1.1196 0.123 Uiso 0.50 1 calc PR
H11B H 0.9108 0.2327 1.1582 0.123 Uiso 0.50 1 calc PR
H11C H 0.9024 0.1938 1.0922 0.123 Uiso 0.50 1 calc PR
H11D H 0.9433 0.1978 1.1271 0.123 Uiso 0.50 1 calc PR
H11E H 0.8288 0.2246 1.0884 0.123 Uiso 0.50 1 calc PR
H11F H 0.8372 0.2635 1.1545 0.123 Uiso 0.50 1 calc PR
C12 C 0.8484(3) 0.4355(3) 1.0915(2) 0.0720(9) Uani 1 1 d .
H12A H 0.7700 0.4421 1.0969 0.108 Uiso 0.50 1 calc PR
H12B H 0.8617 0.4981 1.0584 0.108 Uiso 0.50 1 calc PR
H12C H 0.8811 0.4236 1.1372 0.108 Uiso 0.50 1 calc PR
H12D H 0.9052 0.4671 1.0981 0.108 Uiso 0.50 1 calc PR
H12E H 0.8135 0.4111 1.1366 0.108 Uiso 0.50 1 calc PR
H12F H 0.7941 0.4856 1.0578 0.108 Uiso 0.50 1 calc PR
C13 C 1.24159(19) 0.2439(2) 0.92837(13) 0.0469(5) Uani 1 1 d .
H13 H 1.1854 0.2318 0.9017 0.056 Uiso 1 1 calc R
C14 C 1.2916(3) 0.3242(2) 0.87794(17) 0.0712(9) Uani 1 1 d .
H14A H 1.3264 0.2993 0.8392 0.107 Uiso 0.50 1 calc PR
H14B H 1.3460 0.3387 0.9030 0.107 Uiso 0.50 1 calc PR
H14C H 1.2346 0.3864 0.8590 0.107 Uiso 0.50 1 calc PR
H14D H 1.2782 0.3837 0.8949 0.107 Uiso 0.50 1 calc PR
H14E H 1.2587 0.3442 0.8312 0.107 Uiso 0.50 1 calc PR
H14F H 1.3700 0.2965 0.8752 0.107 Uiso 0.50 1 calc PR
C15 C 1.3274(3) 0.1441(3) 0.95454(18) 0.0743(9) Uani 1 1 d .
H15A H 1.2938 0.0927 0.9864 0.111 Uiso 0.50 1 calc PR
H15B H 1.3848 0.1543 0.9797 0.111 Uiso 0.50 1 calc PR
H15C H 1.3588 0.1211 0.9144 0.111 Uiso 0.50 1 calc PR
H15D H 1.3978 0.1527 0.9339 0.111 Uiso 0.50 1 calc PR
H15E H 1.3068 0.0911 0.9406 0.111 Uiso 0.50 1 calc PR
H15F H 1.3328 0.1243 1.0059 0.111 Uiso 0.50 1 calc PR
C16 C 0.90205(17) 0.16244(14) 0.85655(10) 0.0314(4) Uani 1 1 d .
C17 C 0.80313(19) 0.13656(17) 0.87845(12) 0.0390(5) Uani 1 1 d .
C18 C 0.7854(2) 0.05250(19) 0.86292(15) 0.0527(6) Uani 1 1 d .
H18 H 0.7200 0.0320 0.8779 0.063 Uiso 1 1 calc R
C19 C 0.8600(3) -0.00073(19) 0.82668(18) 0.0613(8) Uani 1 1 d .
H19 H 0.8466 -0.0583 0.8178 0.074 Uiso 1 1 calc R
C20 C 0.9550(2) 0.02897(18) 0.80289(16) 0.0531(6) Uani 1 1 d .
H20 H 1.0052 -0.0073 0.7765 0.064 Uiso 1 1 calc R
C21 C 0.97802(18) 0.11168(16) 0.81728(12) 0.0381(5) Uani 1 1 d .
C22 C 0.7194(2) 0.1982(2) 0.91696(13) 0.0449(5) Uani 1 1 d .
H22 H 0.7392 0.2643 0.9087 0.054 Uiso 1 1 calc R
C23 C 0.6077(3) 0.2230(5) 0.8871(3) 0.1138(19) Uani 1 1 d .
H23A H 0.6091 0.2550 0.8361 0.171 Uiso 0.50 1 calc PR
H23B H 0.5578 0.2699 0.9088 0.171 Uiso 0.50 1 calc PR
H23C H 0.5832 0.1605 0.8968 0.171 Uiso 0.50 1 calc PR
H23D H 0.5576 0.2019 0.9250 0.171 Uiso 0.50 1 calc PR
H23E H 0.6089 0.1870 0.8523 0.171 Uiso 0.50 1 calc PR
H23F H 0.5835 0.2964 0.8643 0.171 Uiso 0.50 1 calc PR
C24 C 0.7224(5) 0.1489(4) 0.9949(2) 0.121(2) Uani 1 1 d .
H24A H 0.7966 0.1343 1.0125 0.182 Uiso 0.50 1 calc PR
H24B H 0.6995 0.0854 1.0055 0.182 Uiso 0.50 1 calc PR
H24C H 0.6732 0.1948 1.0176 0.182 Uiso 0.50 1 calc PR
H24D H 0.6496 0.1420 1.0113 0.182 Uiso 0.50 1 calc PR
H24E H 0.7467 0.1909 1.0182 0.182 Uiso 0.50 1 calc PR
H24F H 0.7730 0.0815 1.0061 0.182 Uiso 0.50 1 calc PR
C25 C 1.08138(19) 0.14483(19) 0.79051(13) 0.0442(5) Uani 1 1 d .
H25 H 1.0796 0.2064 0.8049 0.053 Uiso 1 1 calc R
C26 C 1.0871(3) 0.1757(3) 0.71033(17) 0.0709(9) Uani 1 1 d .
H26A H 1.0217 0.2285 0.6904 0.106 Uiso 0.50 1 calc PR
H26B H 1.0917 0.1163 0.6944 0.106 Uiso 0.50 1 calc PR
H26C H 1.1515 0.2021 0.6948 0.106 Uiso 0.50 1 calc PR
H26D H 1.1549 0.1361 0.6960 0.106 Uiso 0.50 1 calc PR
H26E H 1.0849 0.2483 0.6920 0.106 Uiso 0.50 1 calc PR
H26F H 1.0251 0.1625 0.6916 0.106 Uiso 0.50 1 calc PR
C27 C 1.1822(2) 0.0637(3) 0.8242(2) 0.0716(9) Uani 1 1 d .
H27A H 1.2474 0.0870 0.8054 0.107 Uiso 0.50 1 calc PR
H27B H 1.1841 0.0006 0.8136 0.107 Uiso 0.50 1 calc PR
H27C H 1.1800 0.0512 0.8753 0.107 Uiso 0.50 1 calc PR
H27D H 1.1603 0.0055 0.8575 0.107 Uiso 0.50 1 calc PR
H27E H 1.2236 0.0919 0.8493 0.107 Uiso 0.50 1 calc PR
H27F H 1.2277 0.0413 0.7876 0.107 Uiso 0.50 1 calc PR
N3 N 0.68300(12) 0.42769(12) 0.63803(8) 0.0267(3) Uani 1 1 d .
N4 N 0.70613(13) 0.27380(12) 0.64237(8) 0.0288(3) Uani 1 1 d .
C28 C 0.65059(16) 0.36822(15) 0.60533(10) 0.0304(4) Uani 1 1 d .
C29 C 0.75673(15) 0.37420(14) 0.69490(9) 0.0273(4) Uani 1 1 d .
C30 C 0.76934(15) 0.27604(15) 0.69577(10) 0.0288(4) Uani 1 1 d .
H30 H 0.8142 0.2182 0.7278 0.035 Uiso 1 1 calc R
C31 C 0.63258(15) 0.53481(14) 0.61666(10) 0.0286(4) Uani 1 1 d .
C32 C 0.68625(17) 0.60262(16) 0.56966(10) 0.0331(4) Uani 1 1 d .
C33 C 0.6282(2) 0.70384(18) 0.54342(13) 0.0447(5) Uani 1 1 d .
H33 H 0.6622 0.7514 0.5112 0.054 Uiso 1 1 calc R
C34 C 0.5226(2) 0.73601(18) 0.56338(14) 0.0489(6) Uani 1 1 d .
H34 H 0.4841 0.8049 0.5438 0.059 Uiso 1 1 calc R
C35 C 0.47231(18) 0.66930(18) 0.61145(13) 0.0422(5) Uani 1 1 d .
H35 H 0.3999 0.6930 0.6254 0.051 Uiso 1 1 calc R
C36 C 0.52636(16) 0.56733(16) 0.63994(11) 0.0329(4) Uani 1 1 d .
C37 C 0.80122(17) 0.56649(17) 0.54510(11) 0.0379(4) Uani 1 1 d .
H37 H 0.8396 0.5064 0.5837 0.046 Uiso 1 1 calc R
C38 C 0.7975(2) 0.5312(2) 0.48049(15) 0.0556(6) Uani 1 1 d .
H38A H 0.8718 0.5078 0.4650 0.083 Uiso 0.50 1 calc PR
H38B H 0.7572 0.5879 0.4425 0.083 Uiso 0.50 1 calc PR
H38C H 0.7613 0.4754 0.4926 0.083 Uiso 0.50 1 calc PR
H38D H 0.7217 0.5396 0.4684 0.083 Uiso 0.50 1 calc PR
H38E H 0.8363 0.4594 0.4909 0.083 Uiso 0.50 1 calc PR
H38F H 0.8322 0.5720 0.4408 0.083 Uiso 0.50 1 calc PR
C39 C 0.8664(2) 0.6469(2) 0.52975(14) 0.0492(6) Uani 1 1 d .
H39A H 0.9392 0.6199 0.5137 0.074 Uiso 0.50 1 calc PR
H39B H 0.8725 0.6647 0.5727 0.074 Uiso 0.50 1 calc PR
H39C H 0.8293 0.7076 0.4931 0.074 Uiso 0.50 1 calc PR
H39D H 0.8214 0.7083 0.5393 0.074 Uiso 0.50 1 calc PR
H39E H 0.8881 0.6635 0.4803 0.074 Uiso 0.50 1 calc PR
H39F H 0.9314 0.6206 0.5599 0.074 Uiso 0.50 1 calc PR
C40 C 0.47223(17) 0.49466(17) 0.69524(12) 0.0383(5) Uani 1 1 d .
H40 H 0.5069 0.4244 0.6931 0.046 Uiso 1 1 calc R
C41 C 0.3522(2) 0.5143(3) 0.6830(2) 0.0784(11) Uani 1 1 d .
H41A H 0.3219 0.4665 0.7209 0.118 Uiso 0.50 1 calc PR
H41B H 0.3401 0.5053 0.6378 0.118 Uiso 0.50 1 calc PR
H41C H 0.3163 0.5841 0.6825 0.118 Uiso 0.50 1 calc PR
H41D H 0.3303 0.5707 0.6399 0.118 Uiso 0.50 1 calc PR
H41E H 0.3121 0.5320 0.7230 0.118 Uiso 0.50 1 calc PR
H41F H 0.3360 0.4532 0.6783 0.118 Uiso 0.50 1 calc PR
C42 C 0.4931(4) 0.4976(4) 0.76816(16) 0.0847(12) Uani 1 1 d .
H42A H 0.4577 0.4506 0.8031 0.127 Uiso 0.50 1 calc PR
H42B H 0.4636 0.5667 0.7711 0.127 Uiso 0.50 1 calc PR
H42C H 0.5716 0.4772 0.7774 0.127 Uiso 0.50 1 calc PR
H42D H 0.5375 0.5457 0.7646 0.127 Uiso 0.50 1 calc PR
H42E H 0.5317 0.4297 0.7967 0.127 Uiso 0.50 1 calc PR
H42F H 0.4237 0.5191 0.7903 0.127 Uiso 0.50 1 calc PR
C43 C 0.69996(17) 0.18222(15) 0.62783(10) 0.0314(4) Uani 1 1 d .
C44 C 0.77717(18) 0.14380(16) 0.58353(11) 0.0349(4) Uani 1 1 d .
C45 C 0.7685(2) 0.05520(18) 0.57010(13) 0.0451(5) Uani 1 1 d .
H45 H 0.8196 0.0272 0.5400 0.054 Uiso 1 1 calc R
C46 C 0.6872(2) 0.00804(19) 0.59986(15) 0.0513(6) Uani 1 1 d .
H46 H 0.6828 -0.0519 0.5901 0.062 Uiso 1 1 calc R
C47 C 0.6125(2) 0.0473(2) 0.64362(14) 0.0503(6) Uani 1 1 d .
H47 H 0.5569 0.0139 0.6638 0.060 Uiso 1 1 calc R
C48 C 0.61680(19) 0.13551(18) 0.65882(12) 0.0403(5) Uani 1 1 d .
C49 C 0.86330(19) 0.19785(17) 0.54785(12) 0.0386(5) Uani 1 1 d .
H49 H 0.8699 0.2453 0.5743 0.046 Uiso 1 1 calc R
C50 C 0.9750(2) 0.1255(2) 0.54830(19) 0.0599(7) Uani 1 1 d .
H50A H 1.0273 0.1645 0.5245 0.090 Uiso 0.50 1 calc PR
H50B H 0.9706 0.0769 0.5237 0.090 Uiso 0.50 1 calc PR
H50C H 0.9987 0.0887 0.5970 0.090 Uiso 0.50 1 calc PR
H50D H 0.9705 0.0556 0.5723 0.090 Uiso 0.50 1 calc PR
H50E H 1.0272 0.1432 0.5731 0.090 Uiso 0.50 1 calc PR
H50F H 0.9990 0.1314 0.4998 0.090 Uiso 0.50 1 calc PR
C51 C 0.8268(3) 0.2618(2) 0.47298(14) 0.0576(7) Uani 1 1 d .
H51A H 0.8828 0.2967 0.4500 0.086 Uiso 0.50 1 calc PR
H51B H 0.7586 0.3122 0.4744 0.086 Uiso 0.50 1 calc PR
H51C H 0.8157 0.2176 0.4465 0.086 Uiso 0.50 1 calc PR
H51D H 0.7553 0.2543 0.4639 0.086 Uiso 0.50 1 calc PR
H51E H 0.8795 0.2388 0.4395 0.086 Uiso 0.50 1 calc PR
H51F H 0.8224 0.3334 0.4674 0.086 Uiso 0.50 1 calc PR
C52 C 0.5312(2) 0.1804(2) 0.70520(15) 0.0521(6) Uani 1 1 d .
H52 H 0.5610 0.2276 0.7221 0.063 Uiso 1 1 calc R
C53 C 0.5051(3) 0.0991(3) 0.76991(16) 0.0702(9) Uani 1 1 d .
H53A H 0.4507 0.1316 0.7985 0.105 Uiso 0.50 1 calc PR
H53B H 0.5714 0.0625 0.7979 0.105 Uiso 0.50 1 calc PR
H53C H 0.4764 0.0513 0.7548 0.105 Uiso 0.50 1 calc PR
H53D H 0.5483 0.0320 0.7690 0.105 Uiso 0.50 1 calc PR
H53E H 0.4276 0.1011 0.7696 0.105 Uiso 0.50 1 calc PR
H53F H 0.5226 0.1123 0.8126 0.105 Uiso 0.50 1 calc PR
C54 C 0.4290(3) 0.2424(3) 0.6628(2) 0.0731(9) Uani 1 1 d .
H54A H 0.3744 0.2703 0.6934 0.110 Uiso 0.50 1 calc PR
H54B H 0.4003 0.1988 0.6433 0.110 Uiso 0.50 1 calc PR
H54C H 0.4462 0.2982 0.6243 0.110 Uiso 0.50 1 calc PR
H54D H 0.4395 0.2412 0.6139 0.110 Uiso 0.50 1 calc PR
H54E H 0.4137 0.3127 0.6640 0.110 Uiso 0.50 1 calc PR
H54F H 0.3677 0.2133 0.6830 0.110 Uiso 0.50 1 calc PR
C55 C 0.87654(15) 0.56487(14) 0.72262(9) 0.0279(4) Uani 1 1 d .
C56 C 0.98660(17) 0.56406(16) 0.70667(10) 0.0325(4) Uani 1 1 d .
C57 C 1.02411(18) 0.65186(18) 0.69408(11) 0.0388(5) Uani 1 1 d .
H58 H 1.0990 0.6485 0.6845 0.047 Uiso 1 1 calc R
C59 C 0.9549(2) 0.74337(17) 0.69522(11) 0.0407(5) Uani 1 1 d .
C60 C 0.84655(19) 0.74637(16) 0.70939(11) 0.0377(4) Uani 1 1 d .
H60 H 0.7976 0.8089 0.7096 0.045 Uiso 1 1 calc R
C61 C 0.80723(16) 0.65893(15) 0.72349(10) 0.0305(4) Uani 1 1 d .
C62 C 1.06546(18) 0.46722(19) 0.70197(13) 0.0436(5) Uani 1 1 d .
H62A H 1.0274 0.4128 0.7121 0.065 Uiso 0.50 1 calc PR
H62B H 1.1244 0.4479 0.7363 0.065 Uiso 0.50 1 calc PR
H62C H 1.0958 0.4781 0.6545 0.065 Uiso 0.50 1 calc PR
H62D H 1.1377 0.4797 0.6898 0.065 Uiso 0.50 1 calc PR
H62E H 1.0406 0.4447 0.6656 0.065 Uiso 0.50 1 calc PR
H62F H 1.0692 0.4145 0.7474 0.065 Uiso 0.50 1 calc PR
C63 C 0.9962(3) 0.8384(2) 0.68102(16) 0.0597(7) Uani 1 1 d .
H63A H 1.0749 0.8218 0.6734 0.090 Uiso 0.50 1 calc PR
H63B H 0.9806 0.8647 0.7215 0.090 Uiso 0.50 1 calc PR
H63C H 0.9600 0.8900 0.6390 0.090 Uiso 0.50 1 calc PR
H63D H 0.9354 0.8959 0.6826 0.090 Uiso 0.50 1 calc PR
H63E H 1.0297 0.8530 0.6344 0.090 Uiso 0.50 1 calc PR
H63F H 1.0503 0.8277 0.7169 0.090 Uiso 0.50 1 calc PR
C64 C 0.68854(17) 0.66721(18) 0.73948(12) 0.0392(5) Uani 1 1 d .
H64A H 0.6520 0.7377 0.7365 0.059 Uiso 0.50 1 calc PR
H64B H 0.6805 0.6230 0.7870 0.059 Uiso 0.50 1 calc PR
H64C H 0.6557 0.6463 0.7053 0.059 Uiso 0.50 1 calc PR
H64D H 0.6735 0.6003 0.7494 0.059 Uiso 0.50 1 calc PR
H64E H 0.6450 0.7150 0.6989 0.059 Uiso 0.50 1 calc PR
H64F H 0.6698 0.6918 0.7806 0.059 Uiso 0.50 1 calc PR
C1H C 0.4445(6) 0.8233(4) 0.8360(3) 0.133(2) Uani 1 1 d .
H1H1 H 0.5007 0.7794 0.8708 0.199 Uiso 0.50 1 calc PR
H1H2 H 0.3832 0.8570 0.8598 0.199 Uiso 0.50 1 calc PR
H1H3 H 0.4747 0.8747 0.8012 0.199 Uiso 0.50 1 calc PR
H1H4 H 0.4050 0.8946 0.8171 0.199 Uiso 0.50 1 calc PR
H1H5 H 0.5225 0.8170 0.8280 0.199 Uiso 0.50 1 calc PR
H1H6 H 0.4311 0.7994 0.8866 0.199 Uiso 0.50 1 calc PR
C2H C 0.4056(4) 0.7594(4) 0.7993(3) 0.1112(18) Uani 1 1 d .
H2H1 H 0.3735 0.7090 0.8347 0.133 Uiso 1 1 calc R
H2H2 H 0.4690 0.7215 0.7787 0.133 Uiso 1 1 calc R
C3H C 0.3182(4) 0.8239(3) 0.7388(3) 0.0986(15) Uani 1 1 d .
H3H1 H 0.3000 0.7779 0.7156 0.118 Uiso 1 1 calc R
H3H2 H 0.2509 0.8550 0.7601 0.118 Uiso 1 1 calc R
C4H C 0.3574(3) 0.9044(3) 0.6857(2) 0.0837(11) Uani 1 1 d .
H4H1 H 0.4303 0.8758 0.6693 0.100 Uiso 1 1 calc R
H4H2 H 0.3630 0.9577 0.7063 0.100 Uiso 1 1 calc R
C5H C 0.2759(3) 0.9509(3) 0.6228(2) 0.0795(10) Uani 1 1 d .
H5H1 H 0.2793 0.9004 0.5976 0.095 Uiso 1 1 calc R
H5H2 H 0.2010 0.9687 0.6405 0.095 Uiso 1 1 calc R
C6H C 0.3028(4) 1.0439(3) 0.5734(2) 0.0973(13) Uani 1 1 d .
H6H1 H 0.2516 1.0722 0.5337 0.146 Uiso 0.50 1 calc PR
H6H2 H 0.3770 1.0262 0.5560 0.146 Uiso 0.50 1 calc PR
H6H3 H 0.2975 1.0945 0.5982 0.146 Uiso 0.50 1 calc PR
H6H4 H 0.3658 1.0564 0.5916 0.146 Uiso 0.50 1 calc PR
H6H5 H 0.2404 1.1024 0.5692 0.146 Uiso 0.50 1 calc PR
H6H6 H 0.3199 1.0340 0.5271 0.146 Uiso 0.50 1 calc PR
O1S O 0.553(2) 0.4304(13) 0.9972(13) 0.287(13) Uani 0.50 1 d PDU
C1S C 0.5624(19) 0.5320(13) 0.9588(8) 0.165(10) Uani 0.50 1 d PDU
H1S1 H 0.5285 0.5535 0.9116 0.198 Uiso 0.50 1 calc PR
H1S2 H 0.6399 0.5334 0.9526 0.198 Uiso 0.50 1 calc PR
C2S C 0.4953(15) 0.3959(9) 0.9996(7) 0.119(4) Uani 0.50 1 d PDU
H2S1 H 0.4483 0.3974 0.9617 0.143 Uiso 0.50 1 calc PR
H2S2 H 0.5201 0.3252 1.0305 0.143 Uiso 0.50 1 calc PR
C3S C 0.5931(12) 0.4436(17) 0.9693(11) 0.170(10) Uani 0.50 1 d PDU
H3S1 H 0.6604 0.4056 0.9971 0.204 Uiso 0.50 1 calc PR
H3S2 H 0.6064 0.4463 0.9194 0.204 Uiso 0.50 1 calc PR
C4S C 0.4487(18) 0.4486(16) 1.022(2) 0.224(15) Uani 0.50 1 d PDU
H4S1 H 0.4458 0.3977 1.0687 0.269 Uiso 0.50 1 calc PR
H4S2 H 0.3995 0.4397 0.9899 0.269 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 K1 C1 180.000(1) 2_757 .
C1 K1 C16 46.86(5) 2_757 2_757
C1 K1 C16 133.14(5) . 2_757
C1 K1 C16 133.14(5) 2_757 .
C1 K1 C16 46.86(5) . .
C16 K1 C16 180.000(1) 2_757 .
C1 K1 C17 62.95(5) 2_757 2_757
C1 K1 C17 117.05(5) . 2_757
C16 K1 C17 24.48(5) 2_757 2_757
C16 K1 C17 155.52(5) . 2_757
C1 K1 C17 117.05(5) 2_757 .
C1 K1 C17 62.95(5) . .
C16 K1 C17 155.52(5) 2_757 .
C16 K1 C17 24.48(5) . .
C17 K1 C17 180.0 2_757 .
C1 K1 N2 22.47(5) 2_757 2_757
C1 K1 N2 157.53(5) . 2_757
C16 K1 N2 24.53(4) 2_757 2_757
C16 K1 N2 155.47(4) . 2_757
C17 K1 N2 41.89(4) 2_757 2_757
C17 K1 N2 138.11(4) . 2_757
C1 K1 N2 157.53(5) 2_757 .
C1 K1 N2 22.47(5) . .
C16 K1 N2 155.47(4) 2_757 .
C16 K1 N2 24.53(4) . .
C17 K1 N2 138.11(4) 2_757 .
C17 K1 N2 41.89(4) . .
N2 K1 N2 180.0 2_757 .
C1 K1 C21 59.37(5) 2_757 2_757
C1 K1 C21 120.63(5) . 2_757
C16 K1 C21 23.52(5) 2_757 2_757
C16 K1 C21 156.48(5) . 2_757
C17 K1 C21 41.80(6) 2_757 2_757
C17 K1 C21 138.20(6) . 2_757
N2 K1 C21 40.95(4) 2_757 2_757
N2 K1 C21 139.05(4) . 2_757
C1 K1 C21 120.63(5) 2_757 .
C1 K1 C21 59.37(5) . .
C16 K1 C21 156.48(5) 2_757 .
C16 K1 C21 23.52(5) . .
C17 K1 C21 138.20(6) 2_757 .
C17 K1 C21 41.80(6) . .
N2 K1 C21 139.05(4) 2_757 .
N2 K1 C21 40.95(4) . .
C21 K1 C21 180.0 2_757 .
C28 K2 C28 180.000(1) . 2_666
C28 K2 C31 133.34(5) . 2_666
C28 K2 C31 46.66(5) 2_666 2_666
C28 K2 C31 46.66(5) . .
C28 K2 C31 133.34(5) 2_666 .
C31 K2 C31 180.000(1) 2_666 .
C28 K2 C36 61.14(5) . .
C28 K2 C36 118.86(5) 2_666 .
C31 K2 C36 154.99(5) 2_666 .
C31 K2 C36 25.01(5) . .
C28 K2 C36 118.86(5) . 2_666
C28 K2 C36 61.14(5) 2_666 2_666
C31 K2 C36 25.01(5) 2_666 2_666
C31 K2 C36 154.99(5) . 2_666
C36 K2 C36 180.000(1) . 2_666
C28 K2 N3 22.22(5) . .
C28 K2 N3 157.78(5) 2_666 .
C31 K2 N3 155.54(4) 2_666 .
C31 K2 N3 24.46(4) . .
C36 K2 N3 42.21(4) . .
C36 K2 N3 137.79(4) 2_666 .
C28 K2 N3 157.78(5) . 2_666
C28 K2 N3 22.22(5) 2_666 2_666
C31 K2 N3 24.46(4) 2_666 2_666
C31 K2 N3 155.54(4) . 2_666
C36 K2 N3 137.79(4) . 2_666
C36 K2 N3 42.21(4) 2_666 2_666
N3 K2 N3 180.000(1) . 2_666
C29 Zn1 C55 129.20(7) . .
C29 Zn1 C3 121.24(8) . .
C55 Zn1 C3 109.00(7) . .
C1 N1 C2 111.86(15) . .
C1 N1 C4 122.76(16) . .
C2 N1 C4 125.29(16) . .
C1 N2 C3 115.34(15) . .
C1 N2 C16 118.17(15) . .
C3 N2 C16 126.35(15) . .
C1 N2 K1 51.49(10) . .
C3 N2 K1 166.12(11) . .
C16 N2 K1 67.24(9) . .
N1 C1 N2 101.67(15) . .
N1 C1 K1 151.74(13) . .
N2 C1 K1 106.04(12) . .
C3 C2 N1 109.19(16) . .
C3 C2 H2 125.4 . .
N1 C2 H2 125.4 . .
C2 C3 N2 101.93(15) . .
C2 C3 Zn1 124.26(14) . .
N2 C3 Zn1 133.54(13) . .
C9 C4 C5 122.66(19) . .
C9 C4 N1 118.53(18) . .
C5 C4 N1 118.81(18) . .
C6 C5 C4 117.5(2) . .
C6 C5 C10 121.2(2) . .
C4 C5 C10 121.20(18) . .
C7 C6 C5 120.9(2) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.8(2) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C9 120.9(2) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C4 C9 C8 117.4(2) . .
C4 C9 C13 122.59(19) . .
C8 C9 C13 120.0(2) . .
C5 C10 C12 112.8(2) . .
C5 C10 C11 109.0(2) . .
C12 C10 C11 110.1(3) . .
C5 C10 H10 108.3 . .
C12 C10 H10 108.3 . .
C11 C10 H10 108.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C11 H11D 109.5 . .
H11A C11 H11D 141.1 . .
H11B C11 H11D 56.3 . .
H11C C11 H11D 56.3 . .
C10 C11 H11E 109.5 . .
H11A C11 H11E 56.3 . .
H11B C11 H11E 141.1 . .
H11C C11 H11E 56.3 . .
H11D C11 H11E 109.5 . .
C10 C11 H11F 109.5 . .
H11A C11 H11F 56.3 . .
H11B C11 H11F 56.3 . .
H11C C11 H11F 141.1 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C12 H12D 109.5 . .
H12A C12 H12D 141.1 . .
H12B C12 H12D 56.3 . .
H12C C12 H12D 56.3 . .
C10 C12 H12E 109.5 . .
H12A C12 H12E 56.3 . .
H12B C12 H12E 141.1 . .
H12C C12 H12E 56.3 . .
H12D C12 H12E 109.5 . .
C10 C12 H12F 109.5 . .
H12A C12 H12F 56.3 . .
H12B C12 H12F 56.3 . .
H12C C12 H12F 141.1 . .
H12D C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
C14 C13 C9 111.9(2) . .
C14 C13 C15 110.4(2) . .
C9 C13 C15 111.3(2) . .
C14 C13 H13 107.7 . .
C9 C13 H13 107.7 . .
C15 C13 H13 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C14 H14D 109.5 . .
H14A C14 H14D 141.1 . .
H14B C14 H14D 56.3 . .
H14C C14 H14D 56.3 . .
C13 C14 H14E 109.5 . .
H14A C14 H14E 56.3 . .
H14B C14 H14E 141.1 . .
H14C C14 H14E 56.3 . .
H14D C14 H14E 109.5 . .
C13 C14 H14F 109.5 . .
H14A C14 H14F 56.3 . .
H14B C14 H14F 56.3 . .
H14C C14 H14F 141.1 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C15 H15D 109.5 . .
H15A C15 H15D 141.1 . .
H15B C15 H15D 56.3 . .
H15C C15 H15D 56.3 . .
C13 C15 H15E 109.5 . .
H15A C15 H15E 56.3 . .
H15B C15 H15E 141.1 . .
H15C C15 H15E 56.3 . .
H15D C15 H15E 109.5 . .
C13 C15 H15F 109.5 . .
H15A C15 H15F 56.3 . .
H15B C15 H15F 56.3 . .
H15C C15 H15F 141.1 . .
H15D C15 H15F 109.5 . .
H15E C15 H15F 109.5 . .
C21 C16 C17 122.57(19) . .
C21 C16 N2 118.45(18) . .
C17 C16 N2 118.80(19) . .
C21 C16 K1 91.55(12) . .
C17 C16 K1 85.99(12) . .
N2 C16 K1 88.23(10) . .
C18 C17 C16 117.0(2) . .
C18 C17 C22 122.1(2) . .
C16 C17 C22 120.89(19) . .
C18 C17 K1 95.38(15) . .
C16 C17 K1 69.53(11) . .
C22 C17 K1 104.28(13) . .
C19 C18 C17 121.6(3) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 120.4(2) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C21 120.8(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C16 C21 C20 117.5(2) . .
C16 C21 C25 121.70(19) . .
C20 C21 C25 120.8(2) . .
C16 C21 K1 64.93(11) . .
C20 C21 K1 95.66(16) . .
C25 C21 K1 108.79(13) . .
C23 C22 C24 111.9(4) . .
C23 C22 C17 111.6(2) . .
C24 C22 C17 112.6(3) . .
C23 C22 H22 106.7 . .
C24 C22 H22 106.7 . .
C17 C22 H22 106.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C23 H23D 109.5 . .
H23A C23 H23D 141.1 . .
H23B C23 H23D 56.3 . .
H23C C23 H23D 56.3 . .
C22 C23 H23E 109.5 . .
H23A C23 H23E 56.3 . .
H23B C23 H23E 141.1 . .
H23C C23 H23E 56.3 . .
H23D C23 H23E 109.5 . .
C22 C23 H23F 109.5 . .
H23A C23 H23F 56.3 . .
H23B C23 H23F 56.3 . .
H23C C23 H23F 141.1 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C24 H24D 109.5 . .
H24A C24 H24D 141.1 . .
H24B C24 H24D 56.3 . .
H24C C24 H24D 56.3 . .
C22 C24 H24E 109.5 . .
H24A C24 H24E 56.3 . .
H24B C24 H24E 141.1 . .
H24C C24 H24E 56.3 . .
H24D C24 H24E 109.5 . .
C22 C24 H24F 109.5 . .
H24A C24 H24F 56.3 . .
H24B C24 H24F 56.3 . .
H24C C24 H24F 141.1 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
C21 C25 C27 111.5(2) . .
C21 C25 C26 111.7(2) . .
C27 C25 C26 111.5(3) . .
C21 C25 H25 107.3 . .
C27 C25 H25 107.3 . .
C26 C25 H25 107.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.3 . .
H26C C26 H26D 56.3 . .
C25 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.1 . .
H26C C26 H26E 56.3 . .
H26D C26 H26E 109.5 . .
C25 C26 H26F 109.5 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.3 . .
H26C C26 H26F 141.1 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C27 H27D 109.5 . .
H27A C27 H27D 141.1 . .
H27B C27 H27D 56.3 . .
H27C C27 H27D 56.3 . .
C25 C27 H27E 109.5 . .
H27A C27 H27E 56.3 . .
H27B C27 H27E 141.1 . .
H27C C27 H27E 56.3 . .
H27D C27 H27E 109.5 . .
C25 C27 H27F 109.5 . .
H27A C27 H27F 56.3 . .
H27B C27 H27F 56.3 . .
H27C C27 H27F 141.1 . .
H27D C27 H27F 109.5 . .
H27E C27 H27F 109.5 . .
C28 N3 C29 115.19(16) . .
C28 N3 C31 118.15(15) . .
C29 N3 C31 126.37(15) . .
C28 N3 K2 51.04(10) . .
C29 N3 K2 166.11(12) . .
C31 N3 K2 67.20(9) . .
C28 N4 C30 111.90(16) . .
C28 N4 C43 123.64(16) . .
C30 N4 C43 124.46(16) . .
N4 C28 N3 101.81(15) . .
N4 C28 K2 151.40(13) . .
N3 C28 K2 106.74(12) . .
C30 C29 N3 101.69(15) . .
C30 C29 Zn1 129.41(14) . .
N3 C29 Zn1 128.48(14) . .
C29 C30 N4 109.40(16) . .
C29 C30 H30 125.3 . .
N4 C30 H30 125.3 . .
C32 C31 C36 121.99(18) . .
C32 C31 N3 119.81(17) . .
C36 C31 N3 118.03(17) . .
C32 C31 K2 96.41(12) . .
C36 C31 K2 81.01(11) . .
N3 C31 K2 88.34(10) . .
C33 C32 C31 117.51(19) . .
C33 C32 C37 121.0(2) . .
C31 C32 C37 121.44(18) . .
C34 C33 C32 121.2(2) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C35 120.6(2) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 120.9(2) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C35 C36 C31 117.7(2) . .
C35 C36 C40 120.76(19) . .
C31 C36 C40 121.50(18) . .
C35 C36 K2 95.80(13) . .
C31 C36 K2 73.98(11) . .
C40 C36 K2 100.64(12) . .
C32 C37 C39 113.0(2) . .
C32 C37 C38 109.80(19) . .
C39 C37 C38 110.7(2) . .
C32 C37 H37 107.7 . .
C39 C37 H37 107.7 . .
C38 C37 H37 107.7 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C38 H38D 109.5 . .
H38A C38 H38D 141.1 . .
H38B C38 H38D 56.3 . .
H38C C38 H38D 56.3 . .
C37 C38 H38E 109.5 . .
H38A C38 H38E 56.3 . .
H38B C38 H38E 141.1 . .
H38C C38 H38E 56.3 . .
H38D C38 H38E 109.5 . .
C37 C38 H38F 109.5 . .
H38A C38 H38F 56.3 . .
H38B C38 H38F 56.3 . .
H38C C38 H38F 141.1 . .
H38D C38 H38F 109.5 . .
H38E C38 H38F 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C39 H39D 109.5 . .
H39A C39 H39D 141.1 . .
H39B C39 H39D 56.3 . .
H39C C39 H39D 56.3 . .
C37 C39 H39E 109.5 . .
H39A C39 H39E 56.3 . .
H39B C39 H39E 141.1 . .
H39C C39 H39E 56.3 . .
H39D C39 H39E 109.5 . .
C37 C39 H39F 109.5 . .
H39A C39 H39F 56.3 . .
H39B C39 H39F 56.3 . .
H39C C39 H39F 141.1 . .
H39D C39 H39F 109.5 . .
H39E C39 H39F 109.5 . .
C41 C40 C42 110.2(3) . .
C41 C40 C36 113.5(2) . .
C42 C40 C36 110.4(2) . .
C41 C40 H40 107.5 . .
C42 C40 H40 107.5 . .
C36 C40 H40 107.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C41 H41D 109.5 . .
H41A C41 H41D 141.1 . .
H41B C41 H41D 56.3 . .
H41C C41 H41D 56.3 . .
C40 C41 H41E 109.5 . .
H41A C41 H41E 56.3 . .
H41B C41 H41E 141.1 . .
H41C C41 H41E 56.3 . .
H41D C41 H41E 109.5 . .
C40 C41 H41F 109.5 . .
H41A C41 H41F 56.3 . .
H41B C41 H41F 56.3 . .
H41C C41 H41F 141.1 . .
H41D C41 H41F 109.5 . .
H41E C41 H41F 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C42 H42D 109.5 . .
H42A C42 H42D 141.1 . .
H42B C42 H42D 56.3 . .
H42C C42 H42D 56.3 . .
C40 C42 H42E 109.5 . .
H42A C42 H42E 56.3 . .
H42B C42 H42E 141.1 . .
H42C C42 H42E 56.3 . .
H42D C42 H42E 109.5 . .
C40 C42 H42F 109.5 . .
H42A C42 H42F 56.3 . .
H42B C42 H42F 56.3 . .
H42C C42 H42F 141.1 . .
H42D C42 H42F 109.5 . .
H42E C42 H42F 109.5 . .
C44 C43 C48 122.62(19) . .
C44 C43 N4 118.69(18) . .
C48 C43 N4 118.69(18) . .
C43 C44 C45 117.3(2) . .
C43 C44 C49 121.90(18) . .
C45 C44 C49 120.7(2) . .
C46 C45 C44 121.1(2) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C47 C46 C45 120.4(2) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 121.1(2) . .
C46 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
C47 C48 C43 117.5(2) . .
C47 C48 C52 120.6(2) . .
C43 C48 C52 121.8(2) . .
C44 C49 C51 109.7(2) . .
C44 C49 C50 113.0(2) . .
C51 C49 C50 111.0(2) . .
C44 C49 H49 107.6 . .
C51 C49 H49 107.6 . .
C50 C49 H49 107.6 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C50 H50D 109.5 . .
H50A C50 H50D 141.1 . .
H50B C50 H50D 56.3 . .
H50C C50 H50D 56.3 . .
C49 C50 H50E 109.5 . .
H50A C50 H50E 56.3 . .
H50B C50 H50E 141.1 . .
H50C C50 H50E 56.3 . .
H50D C50 H50E 109.5 . .
C49 C50 H50F 109.5 . .
H50A C50 H50F 56.3 . .
H50B C50 H50F 56.3 . .
H50C C50 H50F 141.1 . .
H50D C50 H50F 109.5 . .
H50E C50 H50F 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C51 H51D 109.5 . .
H51A C51 H51D 141.1 . .
H51B C51 H51D 56.3 . .
H51C C51 H51D 56.3 . .
C49 C51 H51E 109.5 . .
H51A C51 H51E 56.3 . .
H51B C51 H51E 141.1 . .
H51C C51 H51E 56.3 . .
H51D C51 H51E 109.5 . .
C49 C51 H51F 109.5 . .
H51A C51 H51F 56.3 . .
H51B C51 H51F 56.3 . .
H51C C51 H51F 141.1 . .
H51D C51 H51F 109.5 . .
H51E C51 H51F 109.5 . .
C54 C52 C48 110.3(2) . .
C54 C52 C53 110.8(3) . .
C48 C52 C53 112.4(3) . .
C54 C52 H52 107.7 . .
C48 C52 H52 107.7 . .
C53 C52 H52 107.7 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C53 H53D 109.5 . .
H53A C53 H53D 141.1 . .
H53B C53 H53D 56.3 . .
H53C C53 H53D 56.3 . .
C52 C53 H53E 109.5 . .
H53A C53 H53E 56.3 . .
H53B C53 H53E 141.1 . .
H53C C53 H53E 56.3 . .
H53D C53 H53E 109.5 . .
C52 C53 H53F 109.5 . .
H53A C53 H53F 56.3 . .
H53B C53 H53F 56.3 . .
H53C C53 H53F 141.1 . .
H53D C53 H53F 109.5 . .
H53E C53 H53F 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C54 H54D 109.5 . .
H54A C54 H54D 141.1 . .
H54B C54 H54D 56.3 . .
H54C C54 H54D 56.3 . .
C52 C54 H54E 109.5 . .
H54A C54 H54E 56.3 . .
H54B C54 H54E 141.1 . .
H54C C54 H54E 56.3 . .
H54D C54 H54E 109.5 . .
C52 C54 H54F 109.5 . .
H54A C54 H54F 56.3 . .
H54B C54 H54F 56.3 . .
H54C C54 H54F 141.1 . .
H54D C54 H54F 109.5 . .
H54E C54 H54F 109.5 . .
C61 C55 C56 116.32(17) . .
C61 C55 Zn1 125.85(14) . .
C56 C55 Zn1 117.56(14) . .
C57 C56 C55 121.2(2) . .
C57 C56 C62 119.06(19) . .
C55 C56 C62 119.68(18) . .
C59 C57 C56 121.6(2) . .
C59 C57 H58 119.2 . .
C56 C57 H58 119.2 . .
C60 C59 C57 118.17(19) . .
C60 C59 C63 120.6(2) . .
C57 C59 C63 121.2(2) . .
C59 C60 C61 121.4(2) . .
C59 C60 H60 119.3 . .
C61 C60 H60 119.3 . .
C60 C61 C55 121.29(19) . .
C60 C61 C64 118.65(19) . .
C55 C61 C64 120.06(18) . .
C56 C62 H62A 109.5 . .
C56 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C56 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C56 C62 H62D 109.5 . .
H62A C62 H62D 141.1 . .
H62B C62 H62D 56.3 . .
H62C C62 H62D 56.3 . .
C56 C62 H62E 109.5 . .
H62A C62 H62E 56.3 . .
H62B C62 H62E 141.1 . .
H62C C62 H62E 56.3 . .
H62D C62 H62E 109.5 . .
C56 C62 H62F 109.5 . .
H62A C62 H62F 56.3 . .
H62B C62 H62F 56.3 . .
H62C C62 H62F 141.1 . .
H62D C62 H62F 109.5 . .
H62E C62 H62F 109.5 . .
C59 C63 H63A 109.5 . .
C59 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C59 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C59 C63 H63D 109.5 . .
H63A C63 H63D 141.1 . .
H63B C63 H63D 56.3 . .
H63C C63 H63D 56.3 . .
C59 C63 H63E 109.5 . .
H63A C63 H63E 56.3 . .
H63B C63 H63E 141.1 . .
H63C C63 H63E 56.3 . .
H63D C63 H63E 109.5 . .
C59 C63 H63F 109.5 . .
H63A C63 H63F 56.3 . .
H63B C63 H63F 56.3 . .
H63C C63 H63F 141.1 . .
H63D C63 H63F 109.5 . .
H63E C63 H63F 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C61 C64 H64D 109.5 . .
H64A C64 H64D 141.1 . .
H64B C64 H64D 56.3 . .
H64C C64 H64D 56.3 . .
C61 C64 H64E 109.5 . .
H64A C64 H64E 56.3 . .
H64B C64 H64E 141.1 . .
H64C C64 H64E 56.3 . .
H64D C64 H64E 109.5 . .
C61 C64 H64F 109.5 . .
H64A C64 H64F 56.3 . .
H64B C64 H64F 56.3 . .
H64C C64 H64F 141.1 . .
H64D C64 H64F 109.5 . .
H64E C64 H64F 109.5 . .
C2H C1H H1H1 109.5 . .
C2H C1H H1H2 109.5 . .
H1H1 C1H H1H2 109.5 . .
C2H C1H H1H3 109.5 . .
H1H1 C1H H1H3 109.5 . .
H1H2 C1H H1H3 109.5 . .
C2H C1H H1H4 109.5 . .
H1H1 C1H H1H4 141.1 . .
H1H2 C1H H1H4 56.3 . .
H1H3 C1H H1H4 56.3 . .
C2H C1H H1H5 109.5 . .
H1H1 C1H H1H5 56.3 . .
H1H2 C1H H1H5 141.1 . .
H1H3 C1H H1H5 56.3 . .
H1H4 C1H H1H5 109.5 . .
C2H C1H H1H6 109.5 . .
H1H1 C1H H1H6 56.3 . .
H1H2 C1H H1H6 56.3 . .
H1H3 C1H H1H6 141.1 . .
H1H4 C1H H1H6 109.5 . .
H1H5 C1H H1H6 109.5 . .
C1H C2H C3H 113.8(4) . .
C1H C2H H2H1 108.8 . .
C3H C2H H2H1 108.8 . .
C1H C2H H2H2 108.8 . .
C3H C2H H2H2 108.8 . .
H2H1 C2H H2H2 107.7 . .
C4H C3H C2H 112.3(4) . .
C4H C3H H3H1 109.1 . .
C2H C3H H3H1 109.1 . .
C4H C3H H3H2 109.1 . .
C2H C3H H3H2 109.1 . .
H3H1 C3H H3H2 107.9 . .
C3H C4H C5H 108.6(4) . .
C3H C4H H4H1 110.0 . .
C5H C4H H4H1 110.0 . .
C3H C4H H4H2 110.0 . .
C5H C4H H4H2 110.0 . .
H4H1 C4H H4H2 108.3 . .
C6H C5H C4H 110.1(3) . .
C6H C5H H5H1 109.6 . .
C4H C5H H5H1 109.6 . .
C6H C5H H5H2 109.6 . .
C4H C5H H5H2 109.6 . .
H5H1 C5H H5H2 108.2 . .
C5H C6H H6H1 109.5 . .
C5H C6H H6H2 109.5 . .
H6H1 C6H H6H2 109.5 . .
C5H C6H H6H3 109.5 . .
H6H1 C6H H6H3 109.5 . .
H6H2 C6H H6H3 109.5 . .
C5H C6H H6H4 109.5 . .
H6H1 C6H H6H4 141.1 . .
H6H2 C6H H6H4 56.3 . .
H6H3 C6H H6H4 56.3 . .
C5H C6H H6H5 109.5 . .
H6H1 C6H H6H5 56.3 . .
H6H2 C6H H6H5 141.1 . .
H6H3 C6H H6H5 56.3 . .
H6H4 C6H H6H5 109.5 . .
C5H C6H H6H6 109.5 . .
H6H1 C6H H6H6 56.3 . .
H6H2 C6H H6H6 56.3 . .
H6H3 C6H H6H6 141.1 . .
H6H4 C6H H6H6 109.5 . .
H6H5 C6H H6H6 109.5 . .
C4S O1S C1S 101.8(15) . .
C4S O1S C4S 90.8(15) . 2_667
C1S O1S C1S 95.7(11) . 2_667
C4S O1S C1S 81.7(15) 2_667 2_667
O1S C1S C2S 108.5(10) . 2_667
O1S C1S H1S1 110.0 . .
C2S C1S H1S1 110.0 2_667 .
O1S C1S H1S2 110.0 . .
C2S C1S H1S2 110.0 2_667 .
H1S1 C1S H1S2 108.4 . .
C1S C2S C3S 100.3(9) 2_667 .
C1S C2S H2S1 111.7 2_667 .
C3S C2S H2S1 111.7 . .
C1S C2S H2S2 111.7 2_667 .
C3S C2S H2S2 111.7 . .
H2S1 C2S H2S2 109.5 . .
C4S C3S C2S 101.2(10) 2_667 .
C4S C3S H3S1 111.5 2_667 .
C2S C3S H3S1 111.5 . .
C4S C3S H3S2 111.5 2_667 .
C2S C3S H3S2 111.5 . .
H3S1 C3S H3S2 109.4 . .
O1S C4S C3S 113.4(11) . 2_667
O1S C4S H4S1 108.9 . .
C3S C4S H4S1 108.9 2_667 .
O1S C4S H4S2 108.9 . .
C3S C4S H4S2 108.9 2_667 .
H4S1 C4S H4S2 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 C1 2.8021(19) 2_757
K1 C1 2.8021(19) .
K1 C16 3.1752(18) 2_757
K1 C16 3.1752(18) .
K1 C17 3.381(2) 2_757
K1 C17 3.381(2) .
K1 N2 3.4417(15) 2_757
K1 N2 3.4417(15) .
K1 C21 3.504(2) 2_757
K1 C21 3.504(2) .
K2 C28 2.8166(19) .
K2 C28 2.8166(19) 2_666
K2 C31 3.1990(18) 2_666
K2 C31 3.1990(18) .
K2 C36 3.287(2) .
K2 C36 3.287(2) 2_666
K2 N3 3.4688(15) .
K2 N3 3.4688(15) 2_666
Zn1 C29 2.0089(18) .
Zn1 C55 2.0146(19) .
Zn1 C3 2.0229(18) .
N1 C1 1.357(2) .
N1 C2 1.398(2) .
N1 C4 1.438(2) .
N2 C1 1.369(2) .
N2 C3 1.413(2) .
N2 C16 1.430(2) .
C2 C3 1.361(3) .
C2 H2 0.9500 .
C4 C9 1.397(3) .
C4 C5 1.403(3) .
C5 C6 1.396(3) .
C5 C10 1.511(3) .
C6 C7 1.374(4) .
C6 H6 0.9500 .
C7 C8 1.381(4) .
C7 H7 0.9500 .
C8 C9 1.398(3) .
C8 H8 0.9500 .
C9 C13 1.518(3) .
C10 C12 1.516(4) .
C10 C11 1.522(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
C11 H11F 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C12 H12D 0.9800 .
C12 H12E 0.9800 .
C12 H12F 0.9800 .
C13 C14 1.517(4) .
C13 C15 1.524(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 H15D 0.9800 .
C15 H15E 0.9800 .
C15 H15F 0.9800 .
C16 C21 1.399(3) .
C16 C17 1.404(3) .
C17 C18 1.402(3) .
C17 C22 1.523(4) .
C18 C19 1.369(4) .
C18 H18 0.9500 .
C19 C20 1.388(4) .
C19 H19 0.9500 .
C20 C21 1.400(3) .
C20 H20 0.9500 .
C21 C25 1.517(3) .
C22 C23 1.495(4) .
C22 C24 1.497(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 H24D 0.9800 .
C24 H24E 0.9800 .
C24 H24F 0.9800 .
C25 C27 1.525(4) .
C25 C26 1.527(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 H27D 0.9800 .
C27 H27E 0.9800 .
C27 H27F 0.9800 .
N3 C28 1.370(2) .
N3 C29 1.416(2) .
N3 C31 1.437(2) .
N4 C28 1.355(3) .
N4 C30 1.394(2) .
N4 C43 1.445(2) .
C29 C30 1.363(3) .
C30 H30 0.9500 .
C31 C32 1.404(3) .
C31 C36 1.407(3) .
C32 C33 1.396(3) .
C32 C37 1.521(3) .
C33 C34 1.377(4) .
C33 H33 0.9500 .
C34 C35 1.378(4) .
C34 H34 0.9500 .
C35 C36 1.396(3) .
C35 H35 0.9500 .
C36 C40 1.524(3) .
C37 C39 1.527(3) .
C37 C38 1.531(3) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 H38D 0.9800 .
C38 H38E 0.9800 .
C38 H38F 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39 H39D 0.9800 .
C39 H39E 0.9800 .
C39 H39F 0.9800 .
C40 C41 1.505(3) .
C40 C42 1.514(4) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 H41D 0.9800 .
C41 H41E 0.9800 .
C41 H41F 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C42 H42D 0.9800 .
C42 H42E 0.9800 .
C42 H42F 0.9800 .
C43 C44 1.395(3) .
C43 C48 1.400(3) .
C44 C45 1.403(3) .
C44 C49 1.512(3) .
C45 C46 1.378(4) .
C45 H45 0.9500 .
C46 C47 1.376(4) .
C46 H46 0.9500 .
C47 C48 1.397(3) .
C47 H47 0.9500 .
C48 C52 1.523(3) .
C49 C51 1.526(4) .
C49 C50 1.526(3) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50 H50D 0.9800 .
C50 H50E 0.9800 .
C50 H50F 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51 H51D 0.9800 .
C51 H51E 0.9800 .
C51 H51F 0.9800 .
C52 C54 1.517(5) .
C52 C53 1.530(4) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 H53D 0.9800 .
C53 H53E 0.9800 .
C53 H53F 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C54 H54D 0.9800 .
C54 H54E 0.9800 .
C54 H54F 0.9800 .
C55 C61 1.409(3) .
C55 C56 1.412(3) .
C56 C57 1.399(3) .
C56 C62 1.510(3) .
C57 C59 1.381(3) .
C57 H58 0.9500 .
C59 C60 1.380(3) .
C59 C63 1.518(3) .
C60 C61 1.404(3) .
C60 H60 0.9500 .
C61 C64 1.503(3) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C62 H62D 0.9800 .
C62 H62E 0.9800 .
C62 H62F 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C63 H63D 0.9800 .
C63 H63E 0.9800 .
C63 H63F 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C64 H64D 0.9800 .
C64 H64E 0.9800 .
C64 H64F 0.9800 .
C1H C2H 1.520(8) .
C1H H1H1 0.9800 .
C1H H1H2 0.9800 .
C1H H1H3 0.9800 .
C1H H1H4 0.9800 .
C1H H1H5 0.9800 .
C1H H1H6 0.9800 .
C2H C3H 1.589(7) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
C3H C4H 1.471(6) .
C3H H3H1 0.9900 .
C3H H3H2 0.9900 .
C4H C5H 1.554(6) .
C4H H4H1 0.9900 .
C4H H4H2 0.9900 .
C5H C6H 1.493(6) .
C5H H5H1 0.9900 .
C5H H5H2 0.9900 .
C6H H6H1 0.9800 .
C6H H6H2 0.9800 .
C6H H6H3 0.9800 .
C6H H6H4 0.9800 .
C6H H6H5 0.9800 .
C6H H6H6 0.9800 .
O1S C4S 1.379(16) .
O1S C1S 1.447(15) .
O1S C4S 1.64(3) 2_667
O1S C1S 1.71(3) 2_667
C1S C2S 1.529(15) 2_667
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C1S 1.529(15) 2_667
C2S C3S 1.566(16) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.549(16) 2_667
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C3S 1.549(16) 2_667
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
