#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:19:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107497.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_7107497
loop_
_publ_author_name
'Zih-Syuan Wu'
'Jui-Ting Hsu'
'Chang-Chih Hsieh'
'Yih-Chern Horng'
_publ_section_title
;
 Assembly and disassembly of a Zn10 high-nuclearity circular helicate
;
_journal_name_full               Chem.Commun.
_journal_page_first              3436
_journal_paper_doi               10.1039/c2cc30381g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C260 H300 N20 S20 Zn10'
_chemical_formula_sum            'C260 H300 N20 S20 Zn10'
_chemical_formula_weight         5000.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.334(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.7089(14)
_cell_length_b                   25.6880(11)
_cell_length_c                   27.0302(16)
_cell_measurement_reflns_used    13621
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1895
_cell_measurement_theta_min      2.7750
_cell_volume                     16474.7(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.3504
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            80019
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1384
_refine_ls_number_reflns         38154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                11013
_reflns_number_total             38154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30381g.txt
_cod_data_source_block           zsw244
_cod_original_cell_volume        16474.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7107497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.63099(3) -0.16746(3) 0.86472(3) 0.03324(19) Uani 1 1 d .
Zn2 Zn 0.81019(3) -0.20904(3) 0.79209(3) 0.0413(2) Uani 1 1 d .
Zn3 Zn 0.10473(3) 0.12602(3) 0.37197(3) 0.0445(2) Uani 1 1 d .
Zn4 Zn 0.20228(3) 0.04341(3) 0.61402(3) 0.0428(2) Uani 1 1 d .
Zn5 Zn 0.37864(3) -0.10479(3) 0.78464(3) 0.03194(19) Uani 1 1 d .
S1 S 0.68582(6) -0.13484(6) 0.82781(7) 0.0377(4) Uani 1 1 d .
S2 S 0.65883(6) -0.19342(7) 0.95339(7) 0.0424(5) Uani 1 1 d .
S3 S 0.80146(6) -0.19918(7) 0.70514(7) 0.0479(5) Uani 1 1 d .
S4 S 0.86599(6) -0.26763(7) 0.85666(7) 0.0550(5) Uani 1 1 d .
S5 S 0.15291(6) 0.06395(7) 0.43614(7) 0.0512(5) Uani 1 1 d .
S6 S 0.01051(6) 0.14288(7) 0.32855(8) 0.0544(5) Uani 1 1 d .
S7 S 0.29330(6) 0.02258(6) 0.67005(7) 0.0413(5) Uani 1 1 d .
S8 S 0.13713(7) 0.07178(7) 0.63992(8) 0.0539(5) Uani 1 1 d .
S9 S 0.44396(6) -0.14485(6) 0.76592(6) 0.0349(4) Uani 1 1 d .
S10 S 0.34113(6) -0.13141(6) 0.84076(7) 0.0395(4) Uani 1 1 d .
N1 N 0.58035(16) -0.10046(17) 0.83371(19) 0.0316(13) Uani 1 1 d .
H1D H 0.5430 -0.1093 0.8230 0.038 Uiso 1 1 calc R
N2 N 0.56307(17) -0.22260(18) 0.83968(19) 0.0326(13) Uani 1 1 d .
H2C H 0.5333 -0.2105 0.8070 0.039 Uiso 1 1 calc R
N3 N 0.72193(16) -0.22015(18) 0.75401(19) 0.0335(13) Uani 1 1 d .
H3A H 0.7080 -0.2059 0.7769 0.040 Uiso 1 1 calc R
N4 N 0.82309(17) -0.15956(19) 0.85997(19) 0.0357(14) Uani 1 1 d .
H4A H 0.7914 -0.1386 0.8490 0.043 Uiso 1 1 calc R
N5 N 0.13829(18) 0.09552(19) 0.3221(2) 0.0410(14) Uani 1 1 d .
H5C H 0.1475 0.1228 0.3052 0.049 Uiso 1 1 calc R
N6 N 0.11807(17) 0.20544(18) 0.3625(2) 0.0392(14) Uani 1 1 d .
H6A H 0.1503 0.2072 0.3576 0.047 Uiso 1 1 calc R
N7 N 0.22919(18) 0.0951(2) 0.5719(2) 0.0411(14) Uani 1 1 d .
H7B H 0.2041 0.0932 0.5341 0.049 Uiso 1 1 calc R
N8 N 0.13523(19) 0.0068(2) 0.5455(2) 0.0476(15) Uani 1 1 d .
H8B H 0.1457 0.0028 0.5173 0.057 Uiso 1 1 calc R
N9 N 0.32448(17) -0.10527(17) 0.69865(18) 0.0321(13) Uani 1 1 d .
H9B H 0.3051 -0.0738 0.6892 0.039 Uiso 1 1 calc R
N10 N 0.36479(17) -0.02673(17) 0.80248(18) 0.0345(13) Uani 1 1 d .
H10S H 0.3592 -0.0061 0.7721 0.041 Uiso 1 1 calc R
C1 C 0.6564(3) 0.0710(3) 0.8903(3) 0.067(2) Uani 1 1 d .
H1A H 0.6905 0.0800 0.8871 0.101 Uiso 1 1 calc R
H1B H 0.6663 0.0476 0.9220 0.101 Uiso 1 1 calc R
H1C H 0.6394 0.1028 0.8959 0.101 Uiso 1 1 calc R
C2 C 0.6144(2) 0.0440(2) 0.8368(3) 0.0493(19) Uani 1 1 d .
H2A H 0.6045 0.0676 0.8047 0.059 Uiso 1 1 calc R
H2B H 0.6318 0.0123 0.8306 0.059 Uiso 1 1 calc R
C3 C 0.5621(3) 0.0296(3) 0.8410(3) 0.0398(17) Uani 1 1 d .
C4 C 0.5551(2) -0.0167(2) 0.8645(2) 0.0341(16) Uani 1 1 d .
C5 C 0.5993(2) -0.0595(2) 0.8801(2) 0.0358(17) Uani 1 1 d .
H5A H 0.6050 -0.0762 0.9153 0.043 Uiso 1 1 calc R
H5B H 0.6357 -0.0442 0.8860 0.043 Uiso 1 1 calc R
C6 C 0.5849(2) -0.0807(2) 0.7853(2) 0.0287(15) Uani 1 1 d .
C7 C 0.5424(2) -0.0524(2) 0.7449(3) 0.0396(17) Uani 1 1 d .
H7A H 0.5087 -0.0468 0.7478 0.047 Uiso 1 1 calc R
C8 C 0.5470(3) -0.0322(2) 0.7007(3) 0.0444(18) Uani 1 1 d .
H8A H 0.5169 -0.0127 0.6731 0.053 Uiso 1 1 calc R
C9 C 0.5951(3) -0.0401(2) 0.6964(3) 0.0493(19) Uani 1 1 d .
H9A H 0.5995 -0.0253 0.6664 0.059 Uiso 1 1 calc R
C10 C 0.6381(2) -0.0703(2) 0.7367(3) 0.0420(18) Uani 1 1 d .
H10A H 0.6716 -0.0760 0.7335 0.050 Uiso 1 1 calc R
C11 C 0.6332(2) -0.0922(2) 0.7811(2) 0.0302(15) Uani 1 1 d .
C12 C 0.5874(2) -0.2053(2) 0.9382(3) 0.0366(16) Uani 1 1 d .
C13 C 0.5702(3) -0.2023(2) 0.9799(3) 0.0453(18) Uani 1 1 d .
H13A H 0.5970 -0.1946 1.0171 0.054 Uiso 1 1 calc R
C14 C 0.5141(3) -0.2106(2) 0.9671(3) 0.0521(19) Uani 1 1 d .
H14A H 0.5026 -0.2072 0.9955 0.063 Uiso 1 1 calc R
C15 C 0.4748(2) -0.2237(2) 0.9137(3) 0.0441(19) Uani 1 1 d .
H15A H 0.4367 -0.2300 0.9057 0.053 Uiso 1 1 calc R
C16 C 0.4905(2) -0.2278(2) 0.8725(3) 0.0385(17) Uani 1 1 d .
H16A H 0.4633 -0.2367 0.8358 0.046 Uiso 1 1 calc R
C17 C 0.5466(2) -0.2188(2) 0.8843(2) 0.0309(15) Uani 1 1 d .
C18 C 0.5741(2) -0.2777(2) 0.8306(2) 0.0326(16) Uani 1 1 d .
H18A H 0.5412 -0.2993 0.8250 0.039 Uiso 1 1 calc R
H18B H 0.6072 -0.2907 0.8642 0.039 Uiso 1 1 calc R
C19 C 0.5848(2) -0.2834(2) 0.7812(2) 0.0284(15) Uani 1 1 d .
C20 C 0.5386(2) -0.2886(2) 0.7258(3) 0.0315(16) Uani 1 1 d .
C21 C 0.5503(2) -0.2954(2) 0.6813(3) 0.0374(17) Uani 1 1 d .
H21A H 0.5197 -0.3005 0.6453 0.045 Uiso 1 1 calc R
C22 C 0.6040(3) -0.2949(2) 0.6870(3) 0.0349(16) Uani 1 1 d .
C23 C 0.6491(2) -0.2871(2) 0.7398(3) 0.0320(15) Uani 1 1 d .
C24 C 0.6396(2) -0.2826(2) 0.7868(2) 0.0298(15) Uani 1 1 d .
C25 C 0.4773(2) -0.2894(2) 0.7171(3) 0.0449(18) Uani 1 1 d .
H25A H 0.4729 -0.3197 0.7375 0.054 Uiso 1 1 calc R
H25B H 0.4711 -0.2577 0.7343 0.054 Uiso 1 1 calc R
C26 C 0.4313(2) -0.2922(3) 0.6575(3) 0.062(2) Uani 1 1 d .
H26A H 0.3944 -0.2916 0.6569 0.093 Uiso 1 1 calc R
H26B H 0.4353 -0.3245 0.6403 0.093 Uiso 1 1 calc R
H26C H 0.4346 -0.2623 0.6366 0.093 Uiso 1 1 calc R
C27 C 0.6896(2) -0.2807(2) 0.8454(2) 0.0371(17) Uani 1 1 d .
H27A H 0.7205 -0.2601 0.8446 0.045 Uiso 1 1 calc R
H27B H 0.6778 -0.2633 0.8711 0.045 Uiso 1 1 calc R
C28 C 0.7106(2) -0.3352(3) 0.8667(3) 0.062(2) Uani 1 1 d .
H28A H 0.7427 -0.3330 0.9040 0.093 Uiso 1 1 calc R
H28B H 0.7225 -0.3524 0.8414 0.093 Uiso 1 1 calc R
H28C H 0.6803 -0.3554 0.8684 0.093 Uiso 1 1 calc R
C29 C 0.6116(2) -0.3046(2) 0.6364(3) 0.0430(18) Uani 1 1 d .
H29A H 0.6422 -0.2821 0.6376 0.052 Uiso 1 1 calc R
H29B H 0.5764 -0.2952 0.6028 0.052 Uiso 1 1 calc R
C30 C 0.6261(3) -0.3621(3) 0.6323(3) 0.062(2) Uani 1 1 d .
H30A H 0.6310 -0.3670 0.5989 0.093 Uiso 1 1 calc R
H30B H 0.5954 -0.3845 0.6302 0.093 Uiso 1 1 calc R
H30C H 0.6611 -0.3714 0.6653 0.093 Uiso 1 1 calc R
C31 C 0.7084(2) -0.2776(2) 0.7472(2) 0.0357(17) Uani 1 1 d .
H31A H 0.7360 -0.2966 0.7805 0.043 Uiso 1 1 calc R
H31B H 0.7115 -0.2910 0.7143 0.043 Uiso 1 1 calc R
C32 C 0.6960(2) -0.1937(2) 0.7009(2) 0.0303(16) Uani 1 1 d .
C33 C 0.6397(2) -0.1799(2) 0.6767(3) 0.0442(19) Uani 1 1 d .
H33A H 0.6186 -0.1846 0.6966 0.053 Uiso 1 1 calc R
C34 C 0.6144(3) -0.1596(3) 0.6242(3) 0.058(2) Uani 1 1 d .
H34A H 0.5762 -0.1487 0.6081 0.069 Uiso 1 1 calc R
C35 C 0.6455(3) -0.1551(3) 0.5941(3) 0.065(2) Uani 1 1 d .
H35A H 0.6277 -0.1429 0.5568 0.078 Uiso 1 1 calc R
C36 C 0.7003(3) -0.1679(2) 0.6181(3) 0.053(2) Uani 1 1 d .
H36A H 0.7207 -0.1642 0.5973 0.064 Uiso 1 1 calc R
C37 C 0.7284(2) -0.1866(2) 0.6727(2) 0.0340(16) Uani 1 1 d .
C38 C 0.8454(2) -0.2437(3) 0.9065(3) 0.0441(19) Uani 1 1 d .
C39 C 0.8501(2) -0.2761(3) 0.9518(3) 0.053(2) Uani 1 1 d .
H39A H 0.8641 -0.3106 0.9548 0.063 Uiso 1 1 calc R
C40 C 0.8348(3) -0.2579(3) 0.9910(3) 0.062(2) Uani 1 1 d .
H40A H 0.8386 -0.2796 1.0210 0.074 Uiso 1 1 calc R
C41 C 0.8141(3) -0.2088(3) 0.9863(3) 0.055(2) Uani 1 1 d .
H41A H 0.8030 -0.1966 1.0130 0.066 Uiso 1 1 calc R
C42 C 0.8089(2) -0.1757(3) 0.9429(3) 0.0477(19) Uani 1 1 d .
H42A H 0.7938 -0.1417 0.9400 0.057 Uiso 1 1 calc R
C43 C 0.8262(2) -0.1927(3) 0.9034(3) 0.0386(17) Uani 1 1 d .
C44 C 0.8736(2) -0.1250(3) 0.8819(3) 0.0478(19) Uani 1 1 d .
H44A H 0.9073 -0.1465 0.8900 0.057 Uiso 1 1 calc R
H44B H 0.8788 -0.1096 0.9174 0.057 Uiso 1 1 calc R
C45 C 0.1295(2) 0.0816(3) 0.1571(3) 0.0407(18) Uani 1 1 d .
C46 C 0.1577(2) 0.0358(3) 0.1588(3) 0.0452(18) Uani 1 1 d .
C47 C 0.1609(2) -0.0047(3) 0.1948(3) 0.0459(19) Uani 1 1 d .
H47A H 0.1794 -0.0363 0.1944 0.055 Uiso 1 1 calc R
C48 C 0.1376(3) 0.0007(3) 0.2307(3) 0.0427(18) Uani 1 1 d .
C49 C 0.1121(2) 0.0485(3) 0.2324(3) 0.0434(18) Uani 1 1 d .
C50 C 0.1057(2) 0.0881(3) 0.1926(3) 0.0389(18) Uani 1 1 d .
C51 C 0.1858(3) 0.0285(3) 0.1194(3) 0.0853(19) Uani 1 1 d .
H51A H 0.1555 0.0230 0.0810 0.102 Uiso 1 1 calc R
H51B H 0.2053 0.0613 0.1194 0.102 Uiso 1 1 calc R
C52 C 0.2263(3) -0.0144(3) 0.1332(3) 0.0853(19) Uani 1 1 d .
H52A H 0.2411 -0.0154 0.1061 0.128 Uiso 1 1 calc R
H52B H 0.2074 -0.0474 0.1321 0.128 Uiso 1 1 calc R
H52C H 0.2574 -0.0090 0.1706 0.128 Uiso 1 1 calc R
C53 C 0.0706(2) 0.1356(3) 0.1895(2) 0.0486(19) Uani 1 1 d .
H53A H 0.0840 0.1658 0.1761 0.058 Uiso 1 1 calc R
H53B H 0.0752 0.1439 0.2271 0.058 Uiso 1 1 calc R
C54 C 0.0078(2) 0.1256(3) 0.1496(3) 0.078(3) Uani 1 1 d .
H54A H -0.0143 0.1564 0.1485 0.116 Uiso 1 1 calc R
H54B H -0.0054 0.0956 0.1629 0.116 Uiso 1 1 calc R
H54C H 0.0031 0.1183 0.1122 0.116 Uiso 1 1 calc R
C55 C 0.1397(2) -0.0446(2) 0.2667(3) 0.0516(19) Uani 1 1 d .
H55A H 0.1514 -0.0322 0.3051 0.062 Uiso 1 1 calc R
H55B H 0.1682 -0.0699 0.2679 0.062 Uiso 1 1 calc R
C56 C 0.0818(2) -0.0720(2) 0.2446(3) 0.068(2) Uani 1 1 d .
H56A H 0.0723 -0.0770 0.2753 0.102 Uiso 1 1 calc R
H56B H 0.0836 -0.1059 0.2289 0.102 Uiso 1 1 calc R
H56C H 0.0529 -0.0505 0.2157 0.102 Uiso 1 1 calc R
C57 C 0.0945(2) 0.0605(3) 0.2766(3) 0.0478(19) Uani 1 1 d .
H57A H 0.0905 0.0276 0.2935 0.057 Uiso 1 1 calc R
H57B H 0.0575 0.0782 0.2595 0.057 Uiso 1 1 calc R
C58 C 0.1897(2) 0.0665(3) 0.3573(3) 0.0437(19) Uani 1 1 d .
C59 C 0.2305(3) 0.0580(2) 0.3375(3) 0.056(2) Uani 1 1 d .
H59A H 0.2249 0.0729 0.3032 0.067 Uiso 1 1 calc R
C60 C 0.2778(3) 0.0284(3) 0.3681(4) 0.066(2) Uani 1 1 d .
H60A H 0.3053 0.0227 0.3555 0.079 Uiso 1 1 calc R
C61 C 0.2839(3) 0.0075(3) 0.4172(4) 0.074(3) Uani 1 1 d .
H61A H 0.3156 -0.0140 0.4381 0.089 Uiso 1 1 calc R
C62 C 0.2448(3) 0.0169(3) 0.4377(3) 0.066(2) Uani 1 1 d .
H62A H 0.2504 0.0020 0.4721 0.079 Uiso 1 1 calc R
C63 C 0.1984(2) 0.0478(3) 0.4077(3) 0.049(2) Uani 1 1 d .
C64 C 0.0200(3) 0.1951(3) 0.2902(3) 0.049(2) Uani 1 1 d .
C65 C -0.0244(3) 0.2105(3) 0.2393(3) 0.061(2) Uani 1 1 d .
H65A H -0.0597 0.1933 0.2257 0.073 Uiso 1 1 calc R
C66 C -0.0178(3) 0.2500(3) 0.2089(3) 0.073(3) Uani 1 1 d .
H66A H -0.0486 0.2597 0.1744 0.088 Uiso 1 1 calc R
C67 C 0.0315(3) 0.2752(3) 0.2269(3) 0.065(2) Uani 1 1 d .
H67A H 0.0357 0.3023 0.2052 0.078 Uiso 1 1 calc R
C68 C 0.0771(3) 0.2613(3) 0.2783(3) 0.057(2) Uani 1 1 d .
H68A H 0.1117 0.2797 0.2918 0.068 Uiso 1 1 calc R
C69 C 0.0713(3) 0.2200(3) 0.3096(3) 0.0463(19) Uani 1 1 d .
C70 C 0.1262(2) 0.2437(2) 0.4075(2) 0.0375(17) Uani 1 1 d .
H70A H 0.1275 0.2794 0.3944 0.045 Uiso 1 1 calc R
H70B H 0.0939 0.2416 0.4159 0.045 Uiso 1 1 calc R
C71 C 0.1791(3) 0.2331(2) 0.4589(3) 0.0407(18) Uani 1 1 d .
C72 C 0.2295(3) 0.2564(2) 0.4668(3) 0.0436(18) Uani 1 1 d .
C73 C 0.2780(3) 0.2486(2) 0.5173(3) 0.0497(19) Uani 1 1 d .
H73A H 0.3118 0.2657 0.5228 0.060 Uiso 1 1 calc R
C74 C 0.2795(2) 0.2172(3) 0.5594(3) 0.0423(18) Uani 1 1 d .
C75 C 0.2296(3) 0.1920(3) 0.5510(3) 0.0419(17) Uani 1 1 d .
C76 C 0.1800(2) 0.2005(2) 0.5023(3) 0.0364(16) Uani 1 1 d .
C77 C 0.2315(2) 0.2911(2) 0.4218(3) 0.0462(18) Uani 1 1 d .
H77A H 0.2142 0.2718 0.3862 0.055 Uiso 1 1 calc R
H77B H 0.2077 0.3220 0.4174 0.055 Uiso 1 1 calc R
C78 C 0.2880(3) 0.3097(3) 0.4311(3) 0.086(3) Uani 1 1 d .
H78A H 0.2838 0.3312 0.3995 0.129 Uiso 1 1 calc R
H78B H 0.3120 0.2796 0.4344 0.129 Uiso 1 1 calc R
H78C H 0.3053 0.3303 0.4654 0.129 Uiso 1 1 calc R
C79 C 0.1235(2) 0.1809(2) 0.4962(3) 0.0417(18) Uani 1 1 d .
H79A H 0.1286 0.1470 0.5153 0.050 Uiso 1 1 calc R
H79B H 0.0968 0.1761 0.4564 0.050 Uiso 1 1 calc R
C80 C 0.0990(3) 0.2220(2) 0.5229(3) 0.057(2) Uani 1 1 d .
H80A H 0.0629 0.2096 0.5194 0.086 Uiso 1 1 calc R
H80B H 0.0935 0.2554 0.5034 0.086 Uiso 1 1 calc R
H80C H 0.1256 0.2267 0.5623 0.086 Uiso 1 1 calc R
C81 C 0.3314(3) 0.2136(3) 0.6131(3) 0.062(2) Uani 1 1 d .
H81A H 0.3644 0.2230 0.6076 0.074 Uiso 1 1 calc R
H81B H 0.3364 0.1773 0.6270 0.074 Uiso 1 1 calc R
C82 C 0.3278(3) 0.2501(3) 0.6559(3) 0.078(3) Uani 1 1 d .
H82A H 0.3621 0.2468 0.6914 0.117 Uiso 1 1 calc R
H82B H 0.2950 0.2408 0.6612 0.117 Uiso 1 1 calc R
H82C H 0.3239 0.2861 0.6426 0.117 Uiso 1 1 calc R
C83 C 0.2291(2) 0.1511(2) 0.5912(2) 0.0401(18) Uani 1 1 d .
H83A H 0.1952 0.1563 0.5967 0.048 Uiso 1 1 calc R
H83B H 0.2626 0.1562 0.6277 0.048 Uiso 1 1 calc R
C84 C 0.2842(2) 0.0803(2) 0.5791(3) 0.0399(17) Uani 1 1 d .
C85 C 0.3050(3) 0.0959(3) 0.5414(3) 0.055(2) Uani 1 1 d .
H85A H 0.2817 0.1162 0.5097 0.067 Uiso 1 1 calc R
C86 C 0.3579(3) 0.0822(3) 0.5502(3) 0.065(2) Uani 1 1 d .
H86A H 0.3713 0.0927 0.5247 0.077 Uiso 1 1 calc R
C87 C 0.3923(3) 0.0524(3) 0.5973(3) 0.068(2) Uani 1 1 d .
H87A H 0.4295 0.0438 0.6041 0.081 Uiso 1 1 calc R
C88 C 0.3729(2) 0.0357(2) 0.6336(3) 0.052(2) Uani 1 1 d .
H88A H 0.3971 0.0160 0.6654 0.063 Uiso 1 1 calc R
C89 C 0.3181(2) 0.0472(2) 0.6243(3) 0.0407(17) Uani 1 1 d .
C90 C 0.0851(3) 0.0752(3) 0.5684(3) 0.051(2) Uani 1 1 d .
C91 C 0.0422(3) 0.1108(3) 0.5533(4) 0.074(3) Uani 1 1 d .
H91A H 0.0387 0.1307 0.5812 0.088 Uiso 1 1 calc R
C92 C 0.0045(3) 0.1180(3) 0.4986(5) 0.081(3) Uani 1 1 d .
H92A H -0.0240 0.1438 0.4886 0.097 Uiso 1 1 calc R
C93 C 0.0078(3) 0.0878(4) 0.4578(4) 0.088(3) Uani 1 1 d .
H93A H -0.0189 0.0925 0.4199 0.106 Uiso 1 1 calc R
C94 C 0.0512(3) 0.0498(3) 0.4726(3) 0.066(2) Uani 1 1 d .
H94A H 0.0533 0.0282 0.4450 0.079 Uiso 1 1 calc R
C95 C 0.0897(3) 0.0452(3) 0.5273(3) 0.0472(19) Uani 1 1 d .
C96 C 0.1134(2) -0.0451(2) 0.5546(3) 0.0447(18) Uani 1 1 d .
H96A H 0.1062 -0.0423 0.5873 0.054 Uiso 1 1 calc R
H96B H 0.0772 -0.0532 0.5217 0.054 Uiso 1 1 calc R
C97 C 0.1538(2) -0.0884(2) 0.5638(3) 0.0373(17) Uani 1 1 d .
C98 C 0.1496(3) -0.1191(3) 0.5184(3) 0.0473(19) Uani 1 1 d .
C99 C 0.1862(3) -0.1609(3) 0.5302(3) 0.0501(19) Uani 1 1 d .
H99A H 0.1825 -0.1824 0.5001 0.060 Uiso 1 1 calc R
C100 C 0.2285(2) -0.1737(3) 0.5841(3) 0.0411(18) Uani 1 1 d .
C101 C 0.2322(2) -0.1424(2) 0.6272(2) 0.0342(16) Uani 1 1 d .
C102 C 0.1933(2) -0.1017(2) 0.6190(3) 0.0316(15) Uani 1 1 d .
C103 C 0.1104(3) -0.1080(3) 0.4594(3) 0.0725(18) Uani 1 1 d .
H10B H 0.0930 -0.1410 0.4404 0.087 Uiso 1 1 calc R
H10C H 0.0799 -0.0850 0.4577 0.087 Uiso 1 1 calc R
C104 C 0.1380(3) -0.0833(3) 0.4301(3) 0.0725(18) Uani 1 1 d .
H10D H 0.1103 -0.0769 0.3913 0.109 Uiso 1 1 calc R
H10E H 0.1678 -0.1061 0.4310 0.109 Uiso 1 1 calc R
H10F H 0.1545 -0.0501 0.4481 0.109 Uiso 1 1 calc R
C105 C 0.1913(2) -0.0756(2) 0.6687(3) 0.0418(18) Uani 1 1 d .
H10G H 0.1777 -0.0394 0.6587 0.050 Uiso 1 1 calc R
H10H H 0.2298 -0.0743 0.7002 0.050 Uiso 1 1 calc R
C106 C 0.1524(2) -0.1049(3) 0.6868(2) 0.052(2) Uani 1 1 d .
H10I H 0.1517 -0.0869 0.7185 0.079 Uiso 1 1 calc R
H10J H 0.1664 -0.1405 0.6978 0.079 Uiso 1 1 calc R
H10K H 0.1141 -0.1061 0.6558 0.079 Uiso 1 1 calc R
C107 C 0.2650(3) -0.2196(3) 0.5908(3) 0.054(2) Uani 1 1 d .
H10L H 0.3046 -0.2105 0.6164 0.065 Uiso 1 1 calc R
H10M H 0.2628 -0.2286 0.5542 0.065 Uiso 1 1 calc R
C108 C 0.2478(3) -0.2661(3) 0.6134(3) 0.072(2) Uani 1 1 d .
H10N H 0.2730 -0.2953 0.6177 0.108 Uiso 1 1 calc R
H10O H 0.2090 -0.2759 0.5876 0.108 Uiso 1 1 calc R
H10P H 0.2501 -0.2574 0.6497 0.108 Uiso 1 1 calc R
C109 C 0.2817(2) -0.1488(2) 0.6859(2) 0.0356(17) Uani 1 1 d .
H10Q H 0.2673 -0.1484 0.7137 0.043 Uiso 1 1 calc R
H10R H 0.3002 -0.1828 0.6885 0.043 Uiso 1 1 calc R
C110 C 0.3562(2) -0.1099(2) 0.6673(2) 0.0310(16) Uani 1 1 d .
C111 C 0.3322(2) -0.0956(2) 0.6113(3) 0.0427(18) Uani 1 1 d .
H11A H 0.2954 -0.0812 0.5936 0.051 Uiso 1 1 calc R
C112 C 0.3623(3) -0.1024(3) 0.5814(3) 0.051(2) Uani 1 1 d .
H11B H 0.3465 -0.0918 0.5436 0.061 Uiso 1 1 calc R
C113 C 0.4154(3) -0.1249(3) 0.6069(3) 0.053(2) Uani 1 1 d .
H11C H 0.4353 -0.1312 0.5861 0.063 Uiso 1 1 calc R
C114 C 0.4393(2) -0.1380(2) 0.6628(3) 0.0426(18) Uani 1 1 d .
H11D H 0.4760 -0.1528 0.6800 0.051 Uiso 1 1 calc R
C115 C 0.4109(2) -0.1302(2) 0.6945(2) 0.0321(15) Uani 1 1 d .
C116 C 0.2985(2) -0.0752(2) 0.8254(2) 0.0324(16) Uani 1 1 d .
C117 C 0.2487(2) -0.0755(3) 0.8311(2) 0.0414(18) Uani 1 1 d .
H11E H 0.2386 -0.1057 0.8449 0.050 Uiso 1 1 calc R
C118 C 0.2141(3) -0.0316(3) 0.8164(3) 0.055(2) Uani 1 1 d .
H11F H 0.1803 -0.0323 0.8199 0.065 Uiso 1 1 calc R
C119 C 0.2279(3) 0.0119(3) 0.7974(3) 0.050(2) Uani 1 1 d .
H11G H 0.2035 0.0412 0.7871 0.061 Uiso 1 1 calc R
C120 C 0.2780(2) 0.0138(3) 0.7928(2) 0.0419(18) Uani 1 1 d .
H12A H 0.2887 0.0450 0.7811 0.050 Uiso 1 1 calc R
C121 C 0.3117(2) -0.0298(2) 0.8053(2) 0.0282(15) Uani 1 1 d .
C122 C 0.4092(2) -0.0011(2) 0.8545(2) 0.0363(17) Uani 1 1 d .
H12B H 0.3946 0.0324 0.8606 0.044 Uiso 1 1 calc R
H12C H 0.4178 -0.0237 0.8870 0.044 Uiso 1 1 calc R
C123 C 0.4620(2) 0.0086(3) 0.8497(2) 0.0378(17) Uani 1 1 d .
C124 C 0.5063(2) -0.0264(2) 0.8699(2) 0.0259(15) Uani 1 1 d .
C125 C 0.5028(2) -0.0722(2) 0.9006(2) 0.0328(16) Uani 1 1 d .
H12D H 0.5234 -0.1013 0.8942 0.039 Uiso 1 1 calc R
H12E H 0.4628 -0.0827 0.8854 0.039 Uiso 1 1 calc R
C126 C 0.5268(2) -0.0632(2) 0.9635(2) 0.0429(18) Uani 1 1 d .
H12F H 0.5228 -0.0952 0.9813 0.064 Uiso 1 1 calc R
H12G H 0.5061 -0.0349 0.9703 0.064 Uiso 1 1 calc R
H12H H 0.5667 -0.0539 0.9791 0.064 Uiso 1 1 calc R
C127 C 0.4666(3) 0.0558(3) 0.8220(3) 0.0429(18) Uani 1 1 d .
C128 C 0.5169(3) 0.0642(3) 0.8199(3) 0.0492(19) Uani 1 1 d .
H12I H 0.5207 0.0955 0.8031 0.059 Uiso 1 1 calc R
C129 C 0.4180(3) 0.0946(2) 0.7987(3) 0.059(2) Uani 1 1 d .
H12J H 0.4175 0.1143 0.8299 0.071 Uiso 1 1 calc R
H12K H 0.3821 0.0752 0.7800 0.071 Uiso 1 1 calc R
C130 C 0.4217(3) 0.1340(3) 0.7562(3) 0.088(3) Uani 1 1 d .
H13B H 0.3898 0.1581 0.7432 0.132 Uiso 1 1 calc R
H13C H 0.4207 0.1149 0.7244 0.132 Uiso 1 1 calc R
H13D H 0.4570 0.1536 0.7745 0.132 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N2 96.77(17) . .
N1 Zn1 S2 120.05(14) . .
N2 Zn1 S2 87.62(13) . .
N1 Zn1 S1 87.12(13) . .
N2 Zn1 S1 136.35(14) . .
S2 Zn1 S1 127.51(6) . .
N3 Zn2 N4 101.74(18) . .
N3 Zn2 S3 87.10(13) . .
N4 Zn2 S3 136.61(15) . .
N3 Zn2 S4 118.48(13) . .
N4 Zn2 S4 86.78(14) . .
S3 Zn2 S4 126.19(7) . .
N5 Zn3 N6 97.9(2) . .
N5 Zn3 S5 88.22(15) . .
N6 Zn3 S5 134.82(13) . .
N5 Zn3 S6 116.08(14) . .
N6 Zn3 S6 87.80(12) . .
S5 Zn3 S6 129.18(7) . .
N7 Zn4 N8 99.82(19) . .
N7 Zn4 S7 88.99(13) . .
N8 Zn4 S7 134.37(15) . .
N7 Zn4 S8 118.01(14) . .
N8 Zn4 S8 87.25(14) . .
S7 Zn4 S8 127.55(7) . .
N9 Zn5 N10 98.80(17) . .
N9 Zn5 S9 87.71(13) . .
N10 Zn5 S9 134.90(13) . .
N9 Zn5 S10 116.51(13) . .
N10 Zn5 S10 87.51(13) . .
S9 Zn5 S10 129.10(6) . .
C11 S1 Zn1 94.6(2) . .
C12 S2 Zn1 90.6(2) . .
C37 S3 Zn2 95.7(2) . .
C38 S4 Zn2 91.8(2) . .
C63 S5 Zn3 95.4(3) . .
C64 S6 Zn3 91.4(2) . .
C89 S7 Zn4 94.6(2) . .
C90 S8 Zn4 90.4(3) . .
C115 S9 Zn5 95.7(2) . .
C116 S10 Zn5 91.8(2) . .
C6 N1 C5 111.2(4) . .
C6 N1 Zn1 109.7(4) . .
C5 N1 Zn1 108.9(3) . .
C6 N1 H1D 109.0 . .
C5 N1 H1D 109.0 . .
Zn1 N1 H1D 109.0 . .
C17 N2 C18 110.9(4) . .
C17 N2 Zn1 103.0(3) . .
C18 N2 Zn1 118.5(3) . .
C17 N2 H2C 108.0 . .
C18 N2 H2C 108.0 . .
Zn1 N2 H2C 108.0 . .
C32 N3 C31 111.1(4) . .
C32 N3 Zn2 109.7(3) . .
C31 N3 Zn2 110.0(3) . .
C32 N3 H3A 108.7 . .
C31 N3 H3A 108.7 . .
Zn2 N3 H3A 108.7 . .
C43 N4 C44 109.3(4) . .
C43 N4 Zn2 106.2(4) . .
C44 N4 Zn2 117.1(4) . .
C43 N4 H4A 108.0 . .
C44 N4 H4A 108.0 . .
Zn2 N4 H4A 108.0 . .
C58 N5 C57 111.3(5) . .
C58 N5 Zn3 108.9(4) . .
C57 N5 Zn3 110.0(3) . .
C58 N5 H5C 108.8 . .
C57 N5 H5C 108.8 . .
Zn3 N5 H5C 108.8 . .
C69 N6 C70 111.6(4) . .
C69 N6 Zn3 104.7(4) . .
C70 N6 Zn3 120.3(4) . .
C69 N6 H6A 106.5 . .
C70 N6 H6A 106.5 . .
Zn3 N6 H6A 106.5 . .
C84 N7 C83 111.3(5) . .
C84 N7 Zn4 110.1(4) . .
C83 N7 Zn4 110.9(4) . .
C84 N7 H7B 108.1 . .
C83 N7 H7B 108.1 . .
Zn4 N7 H7B 108.1 . .
C95 N8 C96 108.9(4) . .
C95 N8 Zn4 103.5(4) . .
C96 N8 Zn4 118.8(4) . .
C95 N8 H8B 108.4 . .
C96 N8 H8B 108.4 . .
Zn4 N8 H8B 108.4 . .
C110 N9 C109 112.8(4) . .
C110 N9 Zn5 110.9(3) . .
C109 N9 Zn5 108.6(3) . .
C110 N9 H9B 108.1 . .
C109 N9 H9B 108.1 . .
Zn5 N9 H9B 108.1 . .
C121 N10 C122 110.0(4) . .
C121 N10 Zn5 103.6(3) . .
C122 N10 Zn5 118.4(3) . .
C121 N10 H10S 108.1 . .
C122 N10 H10S 108.1 . .
Zn5 N10 H10S 108.1 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 110.4(5) . .
C3 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C128 C3 C4 117.2(6) . .
C128 C3 C2 118.3(6) . .
C4 C3 C2 124.5(6) . .
C124 C4 C3 121.5(6) . .
C124 C4 C5 118.9(5) . .
C3 C4 C5 119.3(6) . .
C4 C5 N1 110.2(4) . .
C4 C5 H5A 109.6 . .
N1 C5 H5A 109.6 . .
C4 C5 H5B 109.6 . .
N1 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C7 C6 C11 121.0(6) . .
C7 C6 N1 121.3(5) . .
C11 C6 N1 117.8(5) . .
C8 C7 C6 121.8(6) . .
C8 C7 H7A 119.1 . .
C6 C7 H7A 119.1 . .
C9 C8 C7 119.3(6) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 C10 119.2(6) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
C11 C10 C9 122.0(6) . .
C11 C10 H10A 119.0 . .
C9 C10 H10A 119.0 . .
C6 C11 C10 116.7(5) . .
C6 C11 S1 122.7(5) . .
C10 C11 S1 120.6(5) . .
C13 C12 C17 117.6(5) . .
C13 C12 S2 121.1(5) . .
C17 C12 S2 121.3(5) . .
C14 C13 C12 120.4(6) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C15 C14 C13 120.7(6) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C16 C15 C14 120.1(6) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C16 C17 120.0(6) . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C16 C17 C12 121.1(6) . .
C16 C17 N2 119.7(5) . .
C12 C17 N2 119.2(5) . .
N2 C18 C19 111.8(5) . .
N2 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
N2 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C24 C19 C20 117.9(5) . .
C24 C19 C18 121.4(5) . .
C20 C19 C18 120.7(5) . .
C21 C20 C19 119.0(5) . .
C21 C20 C25 120.8(5) . .
C19 C20 C25 120.1(5) . .
C22 C21 C20 123.0(6) . .
C22 C21 H21A 118.5 . .
C20 C21 H21A 118.5 . .
C21 C22 C23 118.9(6) . .
C21 C22 C29 118.1(5) . .
C23 C22 C29 123.0(6) . .
C22 C23 C24 120.4(5) . .
C22 C23 C31 121.0(6) . .
C24 C23 C31 118.3(5) . .
C19 C24 C23 120.8(5) . .
C19 C24 C27 118.9(5) . .
C23 C24 C27 120.2(5) . .
C26 C25 C20 116.6(5) . .
C26 C25 H25A 108.2 . .
C20 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
C20 C25 H25B 108.2 . .
H25A C25 H25B 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 . .
C28 C27 C24 110.9(5) . .
C28 C27 H27A 109.5 . .
C24 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C22 C29 C30 111.7(5) . .
C22 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
C22 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 107.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 C23 110.4(4) . .
N3 C31 H31A 109.6 . .
C23 C31 H31A 109.6 . .
N3 C31 H31B 109.6 . .
C23 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
C33 C32 C37 121.2(6) . .
C33 C32 N3 120.7(6) . .
C37 C32 N3 117.9(5) . .
C34 C33 C32 120.1(7) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C33 C34 C35 119.3(6) . .
C33 C34 H34A 120.3 . .
C35 C34 H34A 120.3 . .
C36 C35 C34 120.2(7) . .
C36 C35 H35A 119.9 . .
C34 C35 H35A 119.9 . .
C35 C36 C37 122.1(7) . .
C35 C36 H36A 119.0 . .
C37 C36 H36A 119.0 . .
C36 C37 C32 116.9(5) . .
C36 C37 S3 121.4(5) . .
C32 C37 S3 121.7(5) . .
C43 C38 C39 118.7(7) . .
C43 C38 S4 120.8(6) . .
C39 C38 S4 120.5(6) . .
C40 C39 C38 121.1(7) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C41 C40 C39 119.5(7) . .
C41 C40 H40A 120.2 . .
C39 C40 H40A 120.2 . .
C40 C41 C42 121.3(7) . .
C40 C41 H41A 119.3 . .
C42 C41 H41A 119.3 . .
C41 C42 C43 120.2(7) . .
C41 C42 H42A 119.9 . .
C43 C42 H42A 119.9 . .
C38 C43 C42 119.1(7) . .
C38 C43 N4 119.4(6) . .
C42 C43 N4 121.5(6) . .
N4 C44 C45 114.4(5) . 3_656
N4 C44 H44A 108.7 . .
C45 C44 H44A 108.7 3_656 .
N4 C44 H44B 108.7 . .
C45 C44 H44B 108.7 3_656 .
H44A C44 H44B 107.6 . .
C50 C45 C46 119.7(7) . .
C50 C45 C44 119.9(6) . 3_656
C46 C45 C44 120.3(6) . 3_656
C45 C46 C47 120.9(7) . .
C45 C46 C51 120.1(7) . .
C47 C46 C51 119.0(6) . .
C48 C47 C46 120.6(7) . .
C48 C47 H47A 119.7 . .
C46 C47 H47A 119.7 . .
C47 C48 C49 119.2(7) . .
C47 C48 C55 118.9(7) . .
C49 C48 C55 121.9(6) . .
C48 C49 C50 119.1(6) . .
C48 C49 C57 122.3(7) . .
C50 C49 C57 118.5(7) . .
C45 C50 C49 120.0(6) . .
C45 C50 C53 121.9(7) . .
C49 C50 C53 118.1(6) . .
C52 C51 C46 116.3(7) . .
C52 C51 H51A 108.2 . .
C46 C51 H51A 108.2 . .
C52 C51 H51B 108.2 . .
C46 C51 H51B 108.2 . .
H51A C51 H51B 107.4 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 C54 110.5(5) . .
C50 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
C50 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C48 C55 C56 111.7(5) . .
C48 C55 H55A 109.3 . .
C56 C55 H55A 109.3 . .
C48 C55 H55B 109.3 . .
C56 C55 H55B 109.3 . .
H55A C55 H55B 107.9 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C49 C57 N5 110.9(5) . .
C49 C57 H57A 109.5 . .
N5 C57 H57A 109.5 . .
C49 C57 H57B 109.5 . .
N5 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
C63 C58 C59 120.7(6) . .
C63 C58 N5 120.5(6) . .
C59 C58 N5 118.8(7) . .
C60 C59 C58 120.4(7) . .
C60 C59 H59A 119.8 . .
C58 C59 H59A 119.8 . .
C61 C60 C59 117.6(7) . .
C61 C60 H60A 121.2 . .
C59 C60 H60A 121.2 . .
C60 C61 C62 122.4(8) . .
C60 C61 H61A 118.8 . .
C62 C61 H61A 118.8 . .
C63 C62 C61 119.6(7) . .
C63 C62 H62A 120.2 . .
C61 C62 H62A 120.2 . .
C58 C63 C62 119.2(6) . .
C58 C63 S5 121.4(5) . .
C62 C63 S5 119.4(6) . .
C69 C64 C65 119.1(6) . .
C69 C64 S6 120.6(5) . .
C65 C64 S6 120.2(5) . .
C66 C65 C64 121.2(7) . .
C66 C65 H65A 119.4 . .
C64 C65 H65A 119.4 . .
C67 C66 C65 121.0(7) . .
C67 C66 H66A 119.5 . .
C65 C66 H66A 119.5 . .
C66 C67 C68 119.6(7) . .
C66 C67 H67A 120.2 . .
C68 C67 H67A 120.2 . .
C69 C68 C67 120.0(7) . .
C69 C68 H68A 120.0 . .
C67 C68 H68A 120.0 . .
C64 C69 C68 119.0(6) . .
C64 C69 N6 120.7(6) . .
C68 C69 N6 120.3(6) . .
C71 C70 N6 111.2(4) . .
C71 C70 H70A 109.4 . .
N6 C70 H70A 109.4 . .
C71 C70 H70B 109.4 . .
N6 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C72 C71 C76 118.2(6) . .
C72 C71 C70 120.0(6) . .
C76 C71 C70 121.8(5) . .
C71 C72 C73 118.9(6) . .
C71 C72 C77 120.8(6) . .
C73 C72 C77 120.2(6) . .
C74 C73 C72 123.4(6) . .
C74 C73 H73A 118.3 . .
C72 C73 H73A 118.3 . .
C73 C74 C75 118.1(6) . .
C73 C74 C81 120.4(6) . .
C75 C74 C81 121.4(6) . .
C76 C75 C74 120.1(6) . .
C76 C75 C83 118.1(6) . .
C74 C75 C83 121.6(6) . .
C75 C76 C71 121.3(5) . .
C75 C76 C79 120.9(6) . .
C71 C76 C79 117.4(5) . .
C78 C77 C72 117.1(5) . .
C78 C77 H77A 108.0 . .
C72 C77 H77A 108.0 . .
C78 C77 H77B 108.0 . .
C72 C77 H77B 108.0 . .
H77A C77 H77B 107.3 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C76 C79 C80 109.1(5) . .
C76 C79 H79A 109.9 . .
C80 C79 H79A 109.9 . .
C76 C79 H79B 109.9 . .
C80 C79 H79B 109.9 . .
H79A C79 H79B 108.3 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C74 C81 C82 110.4(6) . .
C74 C81 H81A 109.6 . .
C82 C81 H81A 109.6 . .
C74 C81 H81B 109.6 . .
C82 C81 H81B 109.6 . .
H81A C81 H81B 108.1 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C75 C83 N7 113.8(5) . .
C75 C83 H83A 108.8 . .
N7 C83 H83A 108.8 . .
C75 C83 H83B 108.8 . .
N7 C83 H83B 108.8 . .
H83A C83 H83B 107.7 . .
C89 C84 C85 118.7(6) . .
C89 C84 N7 118.9(6) . .
C85 C84 N7 122.4(6) . .
C86 C85 C84 120.9(6) . .
C86 C85 H85A 119.5 . .
C84 C85 H85A 119.5 . .
C85 C86 C87 119.4(7) . .
C85 C86 H86A 120.3 . .
C87 C86 H86A 120.3 . .
C88 C87 C86 121.0(6) . .
C88 C87 H87A 119.5 . .
C86 C87 H87A 119.5 . .
C87 C88 C89 120.8(6) . .
C87 C88 H88A 119.6 . .
C89 C88 H88A 119.6 . .
C88 C89 C84 118.9(6) . .
C88 C89 S7 119.8(5) . .
C84 C89 S7 121.3(5) . .
C91 C90 C95 119.6(7) . .
C91 C90 S8 118.8(7) . .
C95 C90 S8 121.4(5) . .
C92 C91 C90 120.8(9) . .
C92 C91 H91A 119.6 . .
C90 C91 H91A 119.6 . .
C91 C92 C93 120.1(8) . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C92 C93 C94 120.2(8) . .
C92 C93 H93A 119.9 . .
C94 C93 H93A 119.9 . .
C95 C94 C93 118.3(8) . .
C95 C94 H94A 120.8 . .
C93 C94 H94A 120.8 . .
C94 C95 C90 120.9(7) . .
C94 C95 N8 121.3(7) . .
C90 C95 N8 117.7(6) . .
C97 C96 N8 112.4(5) . .
C97 C96 H96A 109.1 . .
N8 C96 H96A 109.1 . .
C97 C96 H96B 109.1 . .
N8 C96 H96B 109.1 . .
H96A C96 H96B 107.9 . .
C102 C97 C98 120.2(6) . .
C102 C97 C96 119.2(6) . .
C98 C97 C96 120.4(6) . .
C99 C98 C97 117.6(6) . .
C99 C98 C103 118.2(7) . .
C97 C98 C103 124.1(7) . .
C98 C99 C100 124.3(6) . .
C98 C99 H99A 117.9 . .
C100 C99 H99A 117.9 . .
C101 C100 C99 116.6(6) . .
C101 C100 C107 124.8(6) . .
C99 C100 C107 118.6(6) . .
C100 C101 C102 122.3(6) . .
C100 C101 C109 120.1(6) . .
C102 C101 C109 117.5(5) . .
C101 C102 C97 118.7(6) . .
C101 C102 C105 120.4(5) . .
C97 C102 C105 120.8(5) . .
C104 C103 C98 112.8(6) . .
C104 C103 H10B 109.0 . .
C98 C103 H10B 109.0 . .
C104 C103 H10C 109.0 . .
C98 C103 H10C 109.0 . .
H10B C103 H10C 107.8 . .
C103 C104 H10D 109.5 . .
C103 C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
C103 C104 H10F 109.5 . .
H10D C104 H10F 109.5 . .
H10E C104 H10F 109.5 . .
C102 C105 C106 111.7(5) . .
C102 C105 H10G 109.3 . .
C106 C105 H10G 109.3 . .
C102 C105 H10H 109.3 . .
C106 C105 H10H 109.3 . .
H10G C105 H10H 107.9 . .
C105 C106 H10I 109.5 . .
C105 C106 H10J 109.5 . .
H10I C106 H10J 109.5 . .
C105 C106 H10K 109.5 . .
H10I C106 H10K 109.5 . .
H10J C106 H10K 109.5 . .
C100 C107 C108 111.8(6) . .
C100 C107 H10L 109.3 . .
C108 C107 H10L 109.3 . .
C100 C107 H10M 109.3 . .
C108 C107 H10M 109.3 . .
H10L C107 H10M 107.9 . .
C107 C108 H10N 109.5 . .
C107 C108 H10O 109.5 . .
H10N C108 H10O 109.5 . .
C107 C108 H10P 109.5 . .
H10N C108 H10P 109.5 . .
H10O C108 H10P 109.5 . .
N9 C109 C101 110.8(4) . .
N9 C109 H10Q 109.5 . .
C101 C109 H10Q 109.5 . .
N9 C109 H10R 109.5 . .
C101 C109 H10R 109.5 . .
H10Q C109 H10R 108.1 . .
C111 C110 C115 120.9(6) . .
C111 C110 N9 120.8(5) . .
C115 C110 N9 118.2(5) . .
C110 C111 C112 120.0(6) . .
C110 C111 H11A 120.0 . .
C112 C111 H11A 120.0 . .
C113 C112 C111 119.9(6) . .
C113 C112 H11B 120.1 . .
C111 C112 H11B 120.1 . .
C112 C113 C114 119.7(6) . .
C112 C113 H11C 120.1 . .
C114 C113 H11C 120.1 . .
C113 C114 C115 121.8(6) . .
C113 C114 H11D 119.1 . .
C115 C114 H11D 119.1 . .
C114 C115 C110 117.6(6) . .
C114 C115 S9 120.3(5) . .
C110 C115 S9 122.1(5) . .
C121 C116 C117 117.8(5) . .
C121 C116 S10 121.7(4) . .
C117 C116 S10 120.5(5) . .
C118 C117 C116 119.9(6) . .
C118 C117 H11E 120.1 . .
C116 C117 H11E 120.1 . .
C119 C118 C117 121.2(6) . .
C119 C118 H11F 119.4 . .
C117 C118 H11F 119.4 . .
C118 C119 C120 120.1(7) . .
C118 C119 H11G 119.9 . .
C120 C119 H11G 119.9 . .
C121 C120 C119 119.4(6) . .
C121 C120 H12A 120.3 . .
C119 C120 H12A 120.3 . .
C120 C121 C116 121.5(6) . .
C120 C121 N10 119.0(6) . .
C116 C121 N10 119.2(5) . .
C123 C122 N10 111.2(5) . .
C123 C122 H12B 109.4 . .
N10 C122 H12B 109.4 . .
C123 C122 H12C 109.4 . .
N10 C122 H12C 109.4 . .
H12B C122 H12C 108.0 . .
C124 C123 C127 119.1(6) . .
C124 C123 C122 121.8(6) . .
C127 C123 C122 119.1(6) . .
C123 C124 C4 120.8(6) . .
C123 C124 C125 118.6(5) . .
C4 C124 C125 120.5(5) . .
C124 C125 C126 113.9(5) . .
C124 C125 H12D 108.8 . .
C126 C125 H12D 108.8 . .
C124 C125 H12E 108.8 . .
C126 C125 H12E 108.8 . .
H12D C125 H12E 107.7 . .
C125 C126 H12F 109.5 . .
C125 C126 H12G 109.5 . .
H12F C126 H12G 109.5 . .
C125 C126 H12H 109.5 . .
H12F C126 H12H 109.5 . .
H12G C126 H12H 109.5 . .
C128 C127 C123 117.5(6) . .
C128 C127 C129 122.4(6) . .
C123 C127 C129 120.1(6) . .
C127 C128 C3 123.8(6) . .
C127 C128 H12I 118.1 . .
C3 C128 H12I 118.1 . .
C127 C129 C130 113.5(6) . .
C127 C129 H12J 108.9 . .
C130 C129 H12J 108.9 . .
C127 C129 H12K 108.9 . .
C130 C129 H12K 108.9 . .
H12J C129 H12K 107.7 . .
C129 C130 H13B 109.5 . .
C129 C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
C129 C130 H13D 109.5 . .
H13B C130 H13D 109.5 . .
H13C C130 H13D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.110(4) .
Zn1 N2 2.151(4) .
Zn1 S2 2.2597(18) .
Zn1 S1 2.2766(16) .
Zn2 N3 2.114(4) .
Zn2 N4 2.126(5) .
Zn2 S3 2.2666(19) .
Zn2 S4 2.2680(18) .
Zn3 N5 2.085(5) .
Zn3 N6 2.107(5) .
Zn3 S5 2.2708(18) .
Zn3 S6 2.2771(16) .
Zn4 N7 2.081(5) .
Zn4 N8 2.115(5) .
Zn4 S7 2.2602(16) .
Zn4 S8 2.2735(18) .
Zn5 N9 2.099(4) .
Zn5 N10 2.134(5) .
Zn5 S9 2.2736(16) .
Zn5 S10 2.2732(17) .
S1 C11 1.772(6) .
S2 C12 1.785(6) .
S3 C37 1.763(6) .
S4 C38 1.781(7) .
S5 C63 1.760(7) .
S6 C64 1.782(7) .
S7 C89 1.767(6) .
S8 C90 1.791(7) .
S9 C115 1.757(6) .
S10 C116 1.766(6) .
N1 C6 1.460(7) .
N1 C5 1.534(6) .
N1 H1D 0.9300 .
N2 C17 1.466(7) .
N2 C18 1.490(6) .
N2 H2C 0.9300 .
N3 C32 1.446(6) .
N3 C31 1.510(6) .
N3 H3A 0.9300 .
N4 C43 1.423(7) .
N4 C44 1.492(6) .
N4 H4A 0.9300 .
N5 C58 1.465(7) .
N5 C57 1.539(7) .
N5 H5C 0.9300 .
N6 C69 1.450(7) .
N6 C70 1.502(6) .
N6 H6A 0.9300 .
N7 C84 1.443(7) .
N7 C83 1.532(7) .
N7 H7B 0.9300 .
N8 C95 1.463(7) .
N8 C96 1.520(7) .
N8 H8B 0.9300 .
N9 C110 1.451(7) .
N9 C109 1.521(6) .
N9 H9B 0.9300 .
N10 C121 1.458(6) .
N10 C122 1.511(6) .
N10 H10S 0.9300 .
C1 C2 1.530(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.496(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C128 1.394(8) .
C3 C4 1.402(8) .
C4 C124 1.400(7) .
C4 C5 1.524(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.367(7) .
C6 C11 1.378(7) .
C7 C8 1.361(8) .
C7 H7A 0.9500 .
C8 C9 1.356(7) .
C8 H8A 0.9500 .
C9 C10 1.401(7) .
C9 H9A 0.9500 .
C10 C11 1.385(7) .
C10 H10A 0.9500 .
C12 C13 1.399(8) .
C12 C17 1.404(7) .
C13 C14 1.391(7) .
C13 H13A 0.9500 .
C14 C15 1.382(8) .
C14 H14A 0.9500 .
C15 C16 1.360(8) .
C15 H15A 0.9500 .
C16 C17 1.401(7) .
C16 H16A 0.9500 .
C18 C19 1.497(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.400(7) .
C19 C20 1.445(7) .
C20 C21 1.384(8) .
C20 C25 1.544(7) .
C21 C22 1.372(7) .
C21 H21A 0.9500 .
C22 C23 1.395(7) .
C22 C29 1.492(8) .
C23 C24 1.411(7) .
C23 C31 1.523(7) .
C24 C27 1.534(7) .
C25 C26 1.513(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.520(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.546(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.383(7) .
C32 C37 1.400(7) .
C33 C34 1.363(8) .
C33 H33A 0.9500 .
C34 C35 1.409(9) .
C34 H34A 0.9500 .
C35 C36 1.341(8) .
C35 H35A 0.9500 .
C36 C37 1.400(7) .
C36 H36A 0.9500 .
C38 C43 1.395(8) .
C38 C39 1.438(8) .
C39 C40 1.382(8) .
C39 H39A 0.9500 .
C40 C41 1.361(8) .
C40 H40A 0.9500 .
C41 C42 1.404(8) .
C41 H41A 0.9500 .
C42 C43 1.411(8) .
C42 H42A 0.9500 .
C44 C45 1.509(8) 3_656
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C50 1.383(8) .
C45 C46 1.387(8) .
C45 C44 1.509(8) 3_656
C46 C47 1.401(8) .
C46 C51 1.570(9) .
C47 C48 1.383(8) .
C47 H47A 0.9500 .
C48 C49 1.415(8) .
C48 C55 1.499(8) .
C49 C50 1.434(8) .
C49 C57 1.501(8) .
C50 C53 1.515(8) .
C51 C52 1.467(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.545(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.548(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C63 1.360(8) .
C58 C59 1.433(8) .
C59 C60 1.379(8) .
C59 H59A 0.9500 .
C60 C61 1.370(9) .
C60 H60A 0.9500 .
C61 C62 1.411(9) .
C61 H61A 0.9500 .
C62 C63 1.380(8) .
C62 H62A 0.9500 .
C64 C69 1.380(8) .
C64 C65 1.399(8) .
C65 C66 1.367(9) .
C65 H65A 0.9500 .
C66 C67 1.343(8) .
C66 H66A 0.9500 .
C67 C68 1.410(8) .
C67 H67A 0.9500 .
C68 C69 1.408(8) .
C68 H68A 0.9500 .
C70 C71 1.481(7) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.398(8) .
C71 C76 1.430(8) .
C72 C73 1.400(8) .
C72 C77 1.529(8) .
C73 C74 1.379(8) .
C73 H73A 0.9500 .
C74 C75 1.404(8) .
C74 C81 1.480(8) .
C75 C76 1.390(7) .
C75 C83 1.517(7) .
C76 C79 1.528(7) .
C77 C78 1.489(7) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.578(7) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.526(8) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C89 1.420(8) .
C84 C85 1.423(8) .
C85 C86 1.369(8) .
C85 H85A 0.9500 .
C86 C87 1.405(8) .
C86 H86A 0.9500 .
C87 C88 1.371(8) .
C87 H87A 0.9500 .
C88 C89 1.398(7) .
C88 H88A 0.9500 .
C90 C91 1.373(8) .
C90 C95 1.404(9) .
C91 C92 1.366(10) .
C91 H91A 0.9500 .
C92 C93 1.384(11) .
C92 H92A 0.9500 .
C93 C94 1.425(10) .
C93 H93A 0.9500 .
C94 C95 1.365(8) .
C94 H94A 0.9500 .
C96 C97 1.489(7) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C102 1.417(7) .
C97 C98 1.419(8) .
C98 C99 1.387(8) .
C98 C103 1.478(8) .
C99 C100 1.413(8) .
C99 H99A 0.9500 .
C100 C101 1.382(8) .
C100 C107 1.486(8) .
C101 C102 1.417(7) .
C101 C109 1.538(7) .
C102 C105 1.524(8) .
C103 C104 1.453(8) .
C103 H10B 0.9900 .
C103 H10C 0.9900 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C105 C106 1.535(7) .
C105 H10G 0.9900 .
C105 H10H 0.9900 .
C106 H10I 0.9800 .
C106 H10J 0.9800 .
C106 H10K 0.9800 .
C107 C108 1.508(8) .
C107 H10L 0.9900 .
C107 H10M 0.9900 .
C108 H10N 0.9800 .
C108 H10O 0.9800 .
C108 H10P 0.9800 .
C109 H10Q 0.9900 .
C109 H10R 0.9900 .
C110 C111 1.396(7) .
C110 C115 1.401(7) .
C111 C112 1.385(8) .
C111 H11A 0.9500 .
C112 C113 1.387(8) .
C112 H11B 0.9500 .
C113 C114 1.384(8) .
C113 H11C 0.9500 .
C114 C115 1.395(7) .
C114 H11D 0.9500 .
C116 C121 1.398(7) .
C116 C117 1.410(7) .
C117 C118 1.395(8) .
C117 H11E 0.9500 .
C118 C119 1.350(8) .
C118 H11F 0.9500 .
C119 C120 1.402(8) .
C119 H11G 0.9500 .
C120 C121 1.377(7) .
C120 H12A 0.9500 .
C122 C123 1.494(7) .
C122 H12B 0.9900 .
C122 H12C 0.9900 .
C123 C124 1.383(7) .
C123 C127 1.458(8) .
C124 C125 1.467(7) .
C125 C126 1.534(7) .
C125 H12D 0.9900 .
C125 H12E 0.9900 .
C126 H12F 0.9800 .
C126 H12G 0.9800 .
C126 H12H 0.9800 .
C127 C128 1.389(8) .
C127 C129 1.524(8) .
C128 H12I 0.9500 .
C129 C130 1.567(9) .
C129 H12J 0.9900 .
C129 H12K 0.9900 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C130 H13D 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.001 0.000 2845 994 ' '
2 0.090 0.459 0.500 2839 993 ' '
