#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304536.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_4304536
loop_
_publ_author_name
'Koji Baba'
'Taka-aki Okamura'
'Hitoshi Yamamoto'
'Tetsuo Yamamoto'
'Norikazu Ueyama'
_publ_contact_author_address
;
Department of Macromolecular Science, Graduate School of Science
Osaka University
Toyonaka, Osaka 560-0043, Japan
;
_publ_contact_author_email       tokamura@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6850-5474
_publ_contact_author_name        'Taka-aki Okamura'
_publ_contact_author_phone       +81-6-6850-5451
_publ_section_title
;
Zinc, Cadmium, and Mercury 1,2-Benzenedithiolates with Intramolecular
NH...S Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2837
_journal_page_last               2848
_journal_paper_doi               10.1021/ic702037k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C81 H88 N4 O5 P2 S4 Zn'
_chemical_formula_weight         1453.10
_chemical_name_systematic
; 
(PPh4)2[Zn{1,2-S2-3,6-(t-BuCONH)2C6H2}2]-MeOH 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Jun 28 20:05:32 2006'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.8720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0998(6)
_cell_length_b                   16.9986(5)
_cell_length_c                   29.5969(5)
_cell_measurement_reflns_used    39872
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     7530.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.3376
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         13232
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0773
_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)+(0.0845P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                5833
_reflns_number_total             13232
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic702037k-file003_1.cif
_cod_data_source_block           4-MeOH
_cod_original_cell_volume        7530.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39689(6) 0.75883(4) 0.39717(3) 0.0528(2) Uani 1 1 d . . .
S1 S 0.42546(12) 0.83891(9) 0.34840(8) 0.0539(5) Uani 1 1 d . . .
S2 S 0.52860(14) 0.69000(10) 0.44572(9) 0.0626(5) Uani 1 1 d . . .
S3 S 0.35730(12) 0.82619(9) 0.44456(7) 0.0512(4) Uani 1 1 d . . .
S4 S 0.26991(13) 0.68054(9) 0.34390(8) 0.0605(5) Uani 1 1 d . . .
P1 P 0.58546(13) 0.74084(11) 0.64975(10) 0.0741(7) Uani 1 1 d . . .
P2 P 0.08760(13) 0.78822(10) 0.13820(8) 0.0582(5) Uani 1 1 d . . .
O1 O 0.5849(4) 0.9140(3) 0.2732(2) 0.0701(15) Uani 1 1 d . . .
O2 O 0.7847(3) 0.5873(3) 0.4624(2) 0.0640(13) Uani 1 1 d . . .
O3 O 0.1499(4) 0.8861(4) 0.4837(3) 0.104(2) Uani 1 1 d . . .
O4 O -0.0352(4) 0.6016(4) 0.2701(2) 0.0887(19) Uani 1 1 d . . .
O5 O 0.9775(5) 0.9262(5) 0.4348(3) 0.143(3) Uani 1 1 d . . .
N1 N 0.5058(4) 0.8819(3) 0.2998(2) 0.0495(14) Uani 1 1 d . . .
H1 H 0.4579 0.8962 0.2933 0.059 Uiso 1 1 calc R . .
N2 N 0.6811(3) 0.6314(3) 0.4650(2) 0.0472(14) Uani 1 1 d . . .
H2 H 0.6595 0.6220 0.4823 0.057 Uiso 1 1 calc R . .
N3 N 0.2401(3) 0.8774(3) 0.4648(2) 0.0474(13) Uani 1 1 d . . .
H3 H 0.2882 0.8982 0.4743 0.057 Uiso 1 1 calc R . .
N4 N 0.1028(4) 0.6223(3) 0.3029(2) 0.0604(16) Uani 1 1 d . . .
H4 H 0.1399 0.6040 0.2992 0.072 Uiso 1 1 calc R . .
C11 C 0.5207(4) 0.7928(3) 0.3682(2) 0.0437(16) Uani 1 1 d . . .
C12 C 0.5647(4) 0.7294(3) 0.4103(3) 0.0417(15) Uani 1 1 d . . .
C13 C 0.6401(4) 0.6954(3) 0.4230(2) 0.0428(16) Uani 1 1 d . . .
C14 C 0.6728(4) 0.7243(3) 0.3983(3) 0.0485(16) Uani 1 1 d . . .
H5 H 0.7241 0.7010 0.4081 0.058 Uiso 1 1 calc R . .
C15 C 0.6304(4) 0.7891(3) 0.3581(2) 0.0453(16) Uani 1 1 d . . .
H6 H 0.6542 0.8109 0.3418 0.054 Uiso 1 1 calc R . .
C16 C 0.5555(4) 0.8196(3) 0.3430(2) 0.0410(15) Uani 1 1 d . . .
C27 C 0.7475(4) 0.5833(3) 0.4821(3) 0.0452(16) Uani 1 1 d . . .
C28 C 0.7749(4) 0.5191(4) 0.5283(3) 0.0523(18) Uani 1 1 d . . .
C17 C 0.5190(5) 0.9227(4) 0.2673(3) 0.0536(19) Uani 1 1 d . . .
C18 C 0.4446(5) 0.9813(3) 0.2215(3) 0.063(2) Uani 1 1 d D . .
C31 C 0.2521(4) 0.7825(3) 0.4095(2) 0.0395(15) Uani 1 1 d . . .
C32 C 0.2164(4) 0.7191(3) 0.3663(2) 0.0470(17) Uani 1 1 d . . .
C33 C 0.1348(5) 0.6880(4) 0.3438(3) 0.0520(17) Uani 1 1 d . . .
C34 C 0.0894(5) 0.7175(4) 0.3602(3) 0.065(2) Uani 1 1 d . . .
H7 H 0.0342 0.6943 0.3439 0.078 Uiso 1 1 calc R . .
C35 C 0.1220(5) 0.7791(4) 0.3992(3) 0.0592(19) Uani 1 1 d . . .
H8 H 0.0894 0.7996 0.4093 0.071 Uiso 1 1 calc R . .
C36 C 0.2029(4) 0.8114(3) 0.4238(3) 0.0440(16) Uani 1 1 d . . .
C37 C 0.2129(5) 0.9115(4) 0.4903(3) 0.0577(19) Uani 1 1 d . . .
C38 C 0.2651(5) 0.9816(4) 0.5314(3) 0.062(2) Uani 1 1 d . . .
C47 C 0.0228(7) 0.5855(4) 0.2695(3) 0.070(2) Uani 1 1 d . . .
C48 C 0.0093(7) 0.5167(4) 0.2301(3) 0.097(3) Uani 1 1 d . . .
C51 C 0.9750(9) 0.8996(8) 0.4765(5) 0.160(5) Uani 1 1 d . . .
H95 H 1.0265 0.9201 0.5165 0.192 Uiso 1 1 calc R . .
H96 H 0.9770 0.8419 0.4773 0.192 Uiso 1 1 calc R . .
H97 H 0.9197 0.9172 0.4660 0.192 Uiso 1 1 calc R . .
C101 C 0.4160(9) 1.0313(6) 0.2511(5) 0.073(5) Uani 0.639(13) 1 d PDU . .
H9 H 0.4647 1.0670 0.2815 0.088 Uiso 0.639(13) 1 calc PR . .
H10 H 0.4031 0.9959 0.2706 0.088 Uiso 0.639(13) 1 calc PR . .
H11 H 0.3625 1.0620 0.2196 0.088 Uiso 0.639(13) 1 calc PR . .
C102 C 0.3591(8) 0.9400(9) 0.1682(5) 0.084(5) Uani 0.639(13) 1 d PDU . .
H12 H 0.3659 0.9205 0.1403 0.100 Uiso 0.639(13) 1 calc PR . .
H13 H 0.3091 0.9771 0.1468 0.100 Uiso 0.639(13) 1 calc PR . .
H14 H 0.3473 0.8956 0.1831 0.100 Uiso 0.639(13) 1 calc PR . .
C103 C 0.4746(11) 1.0347(10) 0.1967(8) 0.119(7) Uani 0.639(13) 1 d PDU . .
H15 H 0.5397 1.0404 0.2271 0.143 Uiso 0.639(13) 1 calc PR . .
H16 H 0.4466 1.0865 0.1875 0.143 Uiso 0.639(13) 1 calc PR . .
H17 H 0.4567 1.0116 0.1596 0.143 Uiso 0.639(13) 1 calc PR . .
C104 C 0.7455(6) 0.5354(5) 0.5633(3) 0.094(3) Uani 1 1 d . . .
H18 H 0.7647 0.4921 0.5916 0.113 Uiso 1 1 calc R . .
H19 H 0.6803 0.5402 0.5349 0.113 Uiso 1 1 calc R . .
H20 H 0.7727 0.5846 0.5861 0.113 Uiso 1 1 calc R . .
C105 C 0.8777(5) 0.5145(5) 0.5756(3) 0.098(3) Uani 1 1 d . . .
H21 H 0.8967 0.4736 0.6055 0.118 Uiso 1 1 calc R . .
H22 H 0.9022 0.5654 0.5962 0.118 Uiso 1 1 calc R . .
H23 H 0.8995 0.5016 0.5552 0.118 Uiso 1 1 calc R . .
C106 C 0.7396(6) 0.4415(4) 0.4959(3) 0.086(3) Uani 1 1 d . . .
H24 H 0.7564 0.4000 0.5248 0.104 Uiso 1 1 calc R . .
H25 H 0.7651 0.4299 0.4777 0.104 Uiso 1 1 calc R . .
H26 H 0.6744 0.4441 0.4640 0.104 Uiso 1 1 calc R . .
C107 C 0.3539(9) 0.9884(7) 0.5529(6) 0.172(5) Uani 1 1 d U . .
H27 H 0.3867 0.9393 0.5730 0.207 Uiso 1 1 calc R . .
H28 H 0.3853 1.0320 0.5819 0.207 Uiso 1 1 calc R . .
H29 H 0.3498 0.9985 0.5186 0.207 Uiso 1 1 calc R . .
C108 C 0.2800(8) 0.9736(6) 0.5890(4) 0.135(4) Uani 1 1 d U . .
H30 H 0.2221 0.9711 0.5781 0.162 Uiso 1 1 calc R . .
H31 H 0.3136 1.0192 0.6152 0.162 Uiso 1 1 calc R . .
H32 H 0.3138 0.9255 0.6105 0.162 Uiso 1 1 calc R . .
C109 C 0.2143(9) 1.0542(6) 0.5009(4) 0.164(5) Uani 1 1 d U . .
H33 H 0.1540 1.0482 0.4862 0.197 Uiso 1 1 calc R . .
H34 H 0.2102 1.0648 0.4666 0.197 Uiso 1 1 calc R . .
H35 H 0.2446 1.0981 0.5297 0.197 Uiso 1 1 calc R . .
C110 C 0.0639(11) 0.5146(9) 0.2159(8) 0.225(7) Uani 1 1 d U . .
H36 H 0.0610 0.5654 0.1991 0.270 Uiso 1 1 calc R . .
H37 H 0.0428 0.4730 0.1860 0.270 Uiso 1 1 calc R . .
H38 H 0.1258 0.5037 0.2528 0.270 Uiso 1 1 calc R . .
C111 C -0.0826(9) 0.5261(7) 0.1664(4) 0.181(5) Uani 1 1 d U . .
H39 H -0.1284 0.5302 0.1692 0.217 Uiso 1 1 calc R . .
H40 H -0.0950 0.4803 0.1417 0.217 Uiso 1 1 calc R . .
H41 H -0.0831 0.5739 0.1476 0.217 Uiso 1 1 calc R . .
C112 C 0.0066(7) 0.4434(4) 0.2559(4) 0.100(3) Uani 1 1 d . . .
H42 H -0.0334 0.4506 0.2636 0.120 Uiso 1 1 calc R . .
H43 H 0.0668 0.4310 0.2940 0.120 Uiso 1 1 calc R . .
H44 H -0.0154 0.4001 0.2270 0.120 Uiso 1 1 calc R . .
C1A C 0.4966(5) 0.7522(3) 0.6475(3) 0.0550(18) Uani 1 1 d . . .
C2A C 0.5136(6) 0.7630(4) 0.7014(4) 0.071(2) Uani 1 1 d . . .
H45 H 0.5734 0.7662 0.7391 0.086 Uiso 1 1 calc R . .
C3A C 0.4472(9) 0.7687(5) 0.6996(4) 0.097(3) Uani 1 1 d . . .
H46 H 0.4599 0.7741 0.7367 0.116 Uiso 1 1 calc R . .
C4A C 0.3569(8) 0.7672(5) 0.6446(6) 0.102(3) Uani 1 1 d . . .
H47 H 0.3099 0.7723 0.6446 0.123 Uiso 1 1 calc R . .
C5A C 0.3384(5) 0.7580(4) 0.5903(4) 0.075(2) Uani 1 1 d . . .
H48 H 0.2784 0.7560 0.5527 0.090 Uiso 1 1 calc R . .
C6A C 0.4076(5) 0.7520(4) 0.5921(3) 0.0561(18) Uani 1 1 d . . .
H49 H 0.3955 0.7475 0.5552 0.067 Uiso 1 1 calc R . .
C1B C 0.5833(4) 0.8200(3) 0.6084(3) 0.0531(18) Uani 1 1 d . . .
C2B C 0.5706(5) 0.8958(4) 0.6193(3) 0.063(2) Uani 1 1 d . . .
H50 H 0.5588 0.9042 0.6451 0.076 Uiso 1 1 calc R . .
C3B C 0.5755(5) 0.9596(4) 0.5913(3) 0.066(2) Uani 1 1 d . . .
H51 H 0.5664 1.0117 0.5979 0.079 Uiso 1 1 calc R . .
C4B C 0.5934(5) 0.9470(4) 0.5546(3) 0.062(2) Uani 1 1 d . . .
H52 H 0.5970 0.9904 0.5361 0.075 Uiso 1 1 calc R . .
C5B C 0.6063(5) 0.8703(4) 0.5441(3) 0.070(2) Uani 1 1 d . . .
H53 H 0.6175 0.8607 0.5180 0.084 Uiso 1 1 calc R . .
C6B C 0.6020(5) 0.8083(4) 0.5736(4) 0.069(2) Uani 1 1 d . . .
H54 H 0.6129 0.7562 0.5684 0.082 Uiso 1 1 calc R . .
C1C C 0.5580(6) 0.6476(4) 0.5998(4) 0.053(4) Uani 0.50 1 d PG . .
C2C C 0.4833(5) 0.6467(4) 0.5380(4) 0.042(3) Uani 0.50 1 d PG . .
H55 H 0.4503 0.6937 0.5182 0.050 Uiso 0.50 1 calc PR . .
C3C C 0.4568(6) 0.5771(5) 0.5053(3) 0.063(4) Uani 0.50 1 d PG . .
H56 H 0.4058 0.5765 0.4631 0.076 Uiso 0.50 1 calc PR . .
C4C C 0.5051(7) 0.5084(4) 0.5344(5) 0.099(7) Uani 0.50 1 d PG . .
H57 H 0.4870 0.4608 0.5121 0.118 Uiso 0.50 1 calc PR . .
C5C C 0.5798(7) 0.5092(4) 0.5962(5) 0.117(12) Uani 0.50 1 d PG . .
H58 H 0.6127 0.4622 0.6160 0.141 Uiso 0.50 1 calc PR . .
C6C C 0.6063(6) 0.5788(5) 0.6289(3) 0.071(5) Uani 0.50 1 d PG . .
H59 H 0.6573 0.5794 0.6711 0.085 Uiso 0.50 1 calc PR . .
C1CB C 0.5951(8) 0.6479(5) 0.6396(6) 0.073(5) Uani 0.50 1 d PG . .
C2CB C 0.6739(8) 0.6243(9) 0.6545(6) 0.129(8) Uani 0.50 1 d PG . .
H60 H 0.7186 0.6621 0.6678 0.155 Uiso 0.50 1 calc PR . .
C3CB C 0.6872(9) 0.5455(10) 0.6499(6) 0.183(17) Uani 0.50 1 d PG . .
H61 H 0.7411 0.5294 0.6601 0.220 Uiso 0.50 1 calc PR . .
C4CB C 0.6217(12) 0.4903(7) 0.6305(7) 0.197(19) Uani 0.50 1 d PG . .
H62 H 0.6308 0.4365 0.6274 0.236 Uiso 0.50 1 calc PR . .
C5CB C 0.5429(10) 0.5140(6) 0.6156(6) 0.103(7) Uani 0.50 1 d PG . .
H63 H 0.4982 0.4762 0.6023 0.123 Uiso 0.50 1 calc PR . .
C6CB C 0.5296(7) 0.5927(7) 0.6201(5) 0.104(7) Uani 0.50 1 d PG . .
H64 H 0.4757 0.6089 0.6100 0.125 Uiso 0.50 1 calc PR . .
C1D C 0.6927(4) 0.7340(4) 0.7196(3) 0.068(3) Uani 0.754(6) 1 d PG . .
C2D C 0.7101(4) 0.6832(4) 0.7632(4) 0.080(4) Uani 0.754(6) 1 d PGU . .
H65 H 0.6625 0.6552 0.7555 0.095 Uiso 0.754(6) 1 calc PR . .
C3D C 0.7970(5) 0.6735(5) 0.8182(3) 0.089(4) Uani 0.754(6) 1 d PG . .
H66 H 0.8089 0.6388 0.8480 0.107 Uiso 0.754(6) 1 calc PR . .
C4D C 0.8666(4) 0.7145(5) 0.8294(3) 0.139(7) Uani 0.754(6) 1 d PG . .
H67 H 0.9261 0.7079 0.8670 0.167 Uiso 0.754(6) 1 calc PR . .
C5D C 0.8493(4) 0.7653(5) 0.7858(4) 0.136(7) Uani 0.754(6) 1 d PG . .
H68 H 0.8969 0.7933 0.7935 0.163 Uiso 0.754(6) 1 calc PR . .
C6D C 0.7623(5) 0.7750(4) 0.7309(3) 0.097(4) Uani 0.754(6) 1 d PG . .
H69 H 0.7505 0.8097 0.7011 0.117 Uiso 0.754(6) 1 calc PR . .
C1DB C 0.6731(12) 0.7589(11) 0.7434(6) 0.058(8) Uani 0.246(6) 1 d PG . .
C2DB C 0.7089(14) 0.6907(9) 0.7782(9) 0.074(10) Uani 0.246(6) 1 d PGU . .
H70 H 0.6862 0.6408 0.7593 0.089 Uiso 0.246(6) 1 calc PR . .
C3DB C 0.7781(13) 0.6956(9) 0.8408(9) 0.064(9) Uani 0.246(6) 1 d PG . .
H71 H 0.8026 0.6490 0.8646 0.077 Uiso 0.246(6) 1 calc PR . .
C4DB C 0.8114(11) 0.7687(11) 0.8685(6) 0.058(8) Uani 0.246(6) 1 d PG . .
H72 H 0.8586 0.7721 0.9113 0.070 Uiso 0.246(6) 1 calc PR . .
C5DB C 0.7755(13) 0.8369(8) 0.8337(7) 0.066(10) Uani 0.246(6) 1 d PG . .
H73 H 0.7983 0.8868 0.8527 0.080 Uiso 0.246(6) 1 calc PR . .
C6DB C 0.7064(13) 0.8319(9) 0.7712(7) 0.087(13) Uani 0.246(6) 1 d PG . .
H74 H 0.6819 0.8785 0.7474 0.105 Uiso 0.246(6) 1 calc PR . .
C1E C 0.1614(5) 0.7050(4) 0.1694(3) 0.0575(19) Uani 1 1 d . . .
C2E C 0.2527(5) 0.7130(4) 0.2158(3) 0.0609(19) Uani 1 1 d . . .
H75 H 0.2776 0.7636 0.2325 0.073 Uiso 1 1 calc R . .
C3E C 0.3084(5) 0.6482(4) 0.2382(3) 0.064(2) Uani 1 1 d . . .
H76 H 0.3711 0.6534 0.2709 0.077 Uiso 1 1 calc R . .
C4E C 0.2707(6) 0.5753(4) 0.2118(3) 0.073(2) Uani 1 1 d . . .
H77 H 0.3081 0.5305 0.2252 0.087 Uiso 1 1 calc R . .
C5E C 0.1792(6) 0.5674(4) 0.1662(4) 0.073(2) Uani 1 1 d . . .
H78 H 0.1538 0.5170 0.1492 0.087 Uiso 1 1 calc R . .
C6E C 0.1252(5) 0.6316(4) 0.1455(3) 0.070(2) Uani 1 1 d . . .
H79 H 0.0622 0.6257 0.1145 0.084 Uiso 1 1 calc R . .
C1F C 0.0543(5) 0.8125(4) 0.0657(3) 0.065(2) Uani 1 1 d . . .
C2F C 0.1040(6) 0.7889(5) 0.0523(4) 0.085(3) Uani 1 1 d . . .
H80 H 0.1544 0.7561 0.0803 0.102 Uiso 1 1 calc R . .
C3F C 0.0840(6) 0.8109(6) -0.0001(4) 0.096(3) Uani 1 1 d . . .
H81 H 0.1177 0.7916 -0.0097 0.116 Uiso 1 1 calc R . .
C4F C 0.0127(6) 0.8623(5) -0.0390(4) 0.085(3) Uani 1 1 d . . .
H82 H -0.0001 0.8812 -0.0743 0.102 Uiso 1 1 calc R . .
C5F C -0.0387(6) 0.8857(5) -0.0271(3) 0.081(2) Uani 1 1 d . . .
H83 H -0.0892 0.9182 -0.0555 0.097 Uiso 1 1 calc R . .
C6F C -0.0191(5) 0.8636(4) 0.0246(3) 0.076(2) Uani 1 1 d . . .
H84 H -0.0541 0.8821 0.0333 0.091 Uiso 1 1 calc R . .
C1G C 0.1423(5) 0.8722(4) 0.1874(3) 0.061(2) Uani 1 1 d . . .
C2G C 0.1910(5) 0.8633(4) 0.2496(3) 0.064(2) Uani 1 1 d . . .
H85 H 0.2003 0.8125 0.2663 0.077 Uiso 1 1 calc R . .
C3G C 0.2248(5) 0.9279(4) 0.2857(3) 0.073(2) Uani 1 1 d . . .
H86 H 0.2564 0.9218 0.3276 0.088 Uiso 1 1 calc R . .
C4G C 0.2144(6) 1.0024(5) 0.2630(4) 0.106(4) Uani 1 1 d . . .
H87 H 0.2391 1.0468 0.2892 0.127 Uiso 1 1 calc R . .
C5G C 0.1682(7) 1.0115(5) 0.2026(4) 0.131(5) Uani 1 1 d . . .
H88 H 0.1597 1.0624 0.1863 0.158 Uiso 1 1 calc R . .
C6G C 0.1328(6) 0.9438(5) 0.1641(4) 0.097(3) Uani 1 1 d . . .
H89 H 0.1028 0.9493 0.1224 0.116 Uiso 1 1 calc R . .
C1H C -0.0074(5) 0.7649(3) 0.1299(3) 0.0532(18) Uani 1 1 d . . .
C2H C -0.0007(5) 0.7644(4) 0.1789(3) 0.063(2) Uani 1 1 d . . .
H90 H 0.0557 0.7755 0.2177 0.076 Uiso 1 1 calc R . .
C3H C -0.0714(7) 0.7485(4) 0.1746(4) 0.081(2) Uani 1 1 d . . .
H91 H -0.0642 0.7476 0.2097 0.098 Uiso 1 1 calc R . .
C4H C -0.1548(6) 0.7336(4) 0.1169(5) 0.083(3) Uani 1 1 d . . .
H92 H -0.2057 0.7249 0.1124 0.099 Uiso 1 1 calc R . .
C5H C -0.1629(5) 0.7316(4) 0.0675(4) 0.074(2) Uani 1 1 d . . .
H93 H -0.2194 0.7200 0.0289 0.089 Uiso 1 1 calc R . .
C6H C -0.0923(5) 0.7459(4) 0.0721(3) 0.068(2) Uani 1 1 d . . .
H94 H -0.0991 0.7432 0.0372 0.081 Uiso 1 1 calc R . .
C113 C 0.4876(15) 1.0615(8) 0.2508(9) 0.079(8) Uani 0.361(13) 1 d PDU . .
H98 H 0.5487 1.0621 0.2667 0.095 Uiso 0.361(13) 1 calc PR . .
H99 H 0.4888 1.0704 0.2841 0.095 Uiso 0.361(13) 1 calc PR . .
H100 H 0.4526 1.1031 0.2203 0.095 Uiso 0.361(13) 1 calc PR . .
C114 C 0.3546(13) 0.9589(18) 0.1980(15) 0.115(12) Uani 0.361(13) 1 d PDU . .
H101 H 0.3110 0.9993 0.1697 0.138 Uiso 0.361(13) 1 calc PR . .
H102 H 0.3567 0.9545 0.2320 0.138 Uiso 0.361(13) 1 calc PR . .
H103 H 0.3369 0.9082 0.1770 0.138 Uiso 0.361(13) 1 calc PR . .
C115 C 0.4452(17) 0.9743(14) 0.1685(8) 0.092(9) Uani 0.361(13) 1 d PDU . .
H104 H 0.5036 0.9908 0.1834 0.111 Uiso 0.361(13) 1 calc PR . .
H105 H 0.3985 1.0081 0.1347 0.111 Uiso 0.361(13) 1 calc PR . .
H106 H 0.4339 0.9195 0.1547 0.111 Uiso 0.361(13) 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
P P 0.1023 0.0942 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Zn1 S1 91.57(7) . . ?
S2 Zn1 S4 114.50(7) . . ?
S1 Zn1 S4 122.03(7) . . ?
S2 Zn1 S3 125.76(7) . . ?
S1 Zn1 S3 114.42(7) . . ?
S4 Zn1 S3 91.61(7) . . ?
C11 S1 Zn1 101.3(2) . . ?
C12 S2 Zn1 101.2(2) . . ?
C31 S3 Zn1 101.2(2) . . ?
C32 S4 Zn1 101.9(2) . . ?
C1CB P1 C1D 87.1(5) . . ?
C1CB P1 C1A 109.9(5) . . ?
C1D P1 C1A 118.6(4) . . ?
C1D P1 C1B 108.0(3) . . ?
C1A P1 C1B 109.3(3) . . ?
C1D P1 C1C 110.1(4) . . ?
C1A P1 C1C 106.9(4) . . ?
C1B P1 C1C 102.8(4) . . ?
C1CB P1 C1DB 106.6(7) . . ?
C1E P2 C1G 111.1(3) . . ?
C1E P2 C1H 109.5(3) . . ?
C1G P2 C1H 107.7(3) . . ?
C1E P2 C1F 108.2(3) . . ?
C1G P2 C1F 108.7(3) . . ?
C1H P2 C1F 111.6(3) . . ?
C17 N1 C16 131.7(6) . . ?
C17 N1 H1 114.1 . . ?
C16 N1 H1 114.1 . . ?
C27 N2 C13 130.1(6) . . ?
C27 N2 H2 115.0 . . ?
C13 N2 H2 115.0 . . ?
C37 N3 C36 129.8(6) . . ?
C37 N3 H3 115.1 . . ?
C36 N3 H3 115.1 . . ?
C47 N4 C33 128.1(7) . . ?
C47 N4 H4 115.9 . . ?
C33 N4 H4 115.9 . . ?
C16 C11 C12 118.4(6) . . ?
C16 C11 S1 119.8(4) . . ?
C12 C11 S1 121.9(5) . . ?
C13 C12 C11 117.9(6) . . ?
C13 C12 S2 118.8(4) . . ?
C11 C12 S2 123.3(5) . . ?
C14 C13 C12 121.8(5) . . ?
C14 C13 N2 122.4(6) . . ?
C12 C13 N2 115.8(6) . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H5 120.1 . . ?
C15 C14 H5 120.1 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H6 120.4 . . ?
C14 C15 H6 120.4 . . ?
C15 C16 C11 122.8(5) . . ?
C15 C16 N1 122.5(6) . . ?
C11 C16 N1 114.7(6) . . ?
O2 C27 N2 123.9(6) . . ?
O2 C27 C28 119.7(6) . . ?
N2 C27 C28 116.4(6) . . ?
C106 C28 C104 111.4(7) . . ?
C106 C28 C27 108.6(5) . . ?
C104 C28 C27 113.9(6) . . ?
C106 C28 C105 108.1(6) . . ?
C104 C28 C105 106.6(6) . . ?
C27 C28 C105 108.1(6) . . ?
O1 C17 N1 123.0(6) . . ?
O1 C17 C18 121.9(7) . . ?
N1 C17 C18 115.1(7) . . ?
C103 C18 C102 108.2(10) . . ?
C114 C18 C113 122.6(18) . . ?
C114 C18 C17 114.2(12) . . ?
C103 C18 C17 110.3(8) . . ?
C102 C18 C17 112.1(7) . . ?
C113 C18 C17 103.2(9) . . ?
C103 C18 C101 110.7(9) . . ?
C102 C18 C101 104.2(9) . . ?
C17 C18 C101 111.1(6) . . ?
C114 C18 C115 109.2(16) . . ?
C113 C18 C115 104.7(14) . . ?
C17 C18 C115 100.3(10) . . ?
C36 C31 C32 119.7(6) . . ?
C36 C31 S3 118.8(4) . . ?
C32 C31 S3 121.4(5) . . ?
C33 C32 C31 115.8(6) . . ?
C33 C32 S4 120.5(5) . . ?
C31 C32 S4 123.7(5) . . ?
C34 C33 C32 122.4(6) . . ?
C34 C33 N4 123.1(7) . . ?
C32 C33 N4 114.5(6) . . ?
C35 C34 C33 121.3(7) . . ?
C35 C34 H7 119.4 . . ?
C33 C34 H7 119.4 . . ?
C34 C35 C36 119.3(7) . . ?
C34 C35 H8 120.4 . . ?
C36 C35 H8 120.4 . . ?
C35 C36 C31 121.5(5) . . ?
C35 C36 N3 121.6(6) . . ?
C31 C36 N3 116.9(6) . . ?
O3 C37 N3 122.1(7) . . ?
O3 C37 C38 119.7(7) . . ?
N3 C37 C38 118.2(7) . . ?
C107 C38 C109 110.7(10) . . ?
C107 C38 C37 114.1(7) . . ?
C109 C38 C37 110.0(7) . . ?
C107 C38 C108 104.5(8) . . ?
C109 C38 C108 107.3(8) . . ?
C37 C38 C108 109.9(7) . . ?
O4 C47 N4 124.8(7) . . ?
O4 C47 C48 119.8(8) . . ?
N4 C47 C48 115.3(9) . . ?
C110 C48 C112 115.7(11) . . ?
C110 C48 C111 100.1(10) . . ?
C112 C48 C111 107.1(8) . . ?
C110 C48 C47 117.6(10) . . ?
C112 C48 C47 107.3(7) . . ?
C111 C48 C47 108.1(9) . . ?
O5 C51 H95 109.5 . . ?
O5 C51 H96 109.5 . . ?
H95 C51 H96 109.5 . . ?
O5 C51 H97 109.5 . . ?
H95 C51 H97 109.5 . . ?
H96 C51 H97 109.5 . . ?
C18 C101 H9 109.5 . . ?
C18 C101 H10 109.5 . . ?
H9 C101 H10 109.5 . . ?
C18 C101 H11 109.5 . . ?
H9 C101 H11 109.5 . . ?
H10 C101 H11 109.5 . . ?
C18 C102 H12 109.5 . . ?
C18 C102 H13 109.5 . . ?
H12 C102 H13 109.5 . . ?
C18 C102 H14 109.5 . . ?
H12 C102 H14 109.5 . . ?
H13 C102 H14 109.5 . . ?
C18 C103 H15 109.5 . . ?
C18 C103 H16 109.5 . . ?
H15 C103 H16 109.5 . . ?
C18 C103 H17 109.5 . . ?
H15 C103 H17 109.5 . . ?
H16 C103 H17 109.5 . . ?
C28 C104 H18 109.5 . . ?
C28 C104 H19 109.5 . . ?
H18 C104 H19 109.5 . . ?
C28 C104 H20 109.5 . . ?
H18 C104 H20 109.5 . . ?
H19 C104 H20 109.5 . . ?
C28 C105 H21 109.5 . . ?
C28 C105 H22 109.5 . . ?
H21 C105 H22 109.5 . . ?
C28 C105 H23 109.5 . . ?
H21 C105 H23 109.5 . . ?
H22 C105 H23 109.5 . . ?
C28 C106 H24 109.5 . . ?
C28 C106 H25 109.5 . . ?
H24 C106 H25 109.5 . . ?
C28 C106 H26 109.5 . . ?
H24 C106 H26 109.5 . . ?
H25 C106 H26 109.5 . . ?
C38 C107 H27 109.5 . . ?
C38 C107 H28 109.5 . . ?
H27 C107 H28 109.5 . . ?
C38 C107 H29 109.5 . . ?
H27 C107 H29 109.5 . . ?
H28 C107 H29 109.5 . . ?
C38 C108 H30 109.5 . . ?
C38 C108 H31 109.5 . . ?
H30 C108 H31 109.5 . . ?
C38 C108 H32 109.5 . . ?
H30 C108 H32 109.5 . . ?
H31 C108 H32 109.5 . . ?
C38 C109 H33 109.5 . . ?
C38 C109 H34 109.5 . . ?
H33 C109 H34 109.5 . . ?
C38 C109 H35 109.5 . . ?
H33 C109 H35 109.5 . . ?
H34 C109 H35 109.5 . . ?
C48 C110 H36 109.5 . . ?
C48 C110 H37 109.5 . . ?
H36 C110 H37 109.5 . . ?
C48 C110 H38 109.5 . . ?
H36 C110 H38 109.5 . . ?
H37 C110 H38 109.5 . . ?
C48 C111 H39 109.5 . . ?
C48 C111 H40 109.5 . . ?
H39 C111 H40 109.5 . . ?
C48 C111 H41 109.5 . . ?
H39 C111 H41 109.5 . . ?
H40 C111 H41 109.5 . . ?
C48 C112 H42 109.5 . . ?
C48 C112 H43 109.5 . . ?
H42 C112 H43 109.5 . . ?
C48 C112 H44 109.5 . . ?
H42 C112 H44 109.5 . . ?
H43 C112 H44 109.5 . . ?
C2A C1A C6A 118.7(7) . . ?
C2A C1A P1 120.2(6) . . ?
C6A C1A P1 121.1(6) . . ?
C3A C2A C1A 119.9(9) . . ?
C3A C2A H45 120.0 . . ?
C1A C2A H45 120.0 . . ?
C2A C3A C4A 122.5(9) . . ?
C2A C3A H46 118.8 . . ?
C4A C3A H46 118.8 . . ?
C5A C4A C3A 118.6(9) . . ?
C5A C4A H47 120.7 . . ?
C3A C4A H47 120.7 . . ?
C6A C5A C4A 119.0(8) . . ?
C6A C5A H48 120.5 . . ?
C4A C5A H48 120.5 . . ?
C5A C6A C1A 121.2(7) . . ?
C5A C6A H49 119.4 . . ?
C1A C6A H49 119.4 . . ?
C6B C1B C2B 120.6(6) . . ?
C6B C1B P1 121.8(5) . . ?
C2B C1B P1 117.3(6) . . ?
C1B C2B C3B 118.8(7) . . ?
C1B C2B H50 120.6 . . ?
C3B C2B H50 120.6 . . ?
C4B C3B C2B 120.2(7) . . ?
C4B C3B H51 119.9 . . ?
C2B C3B H51 119.9 . . ?
C3B C4B C5B 120.4(7) . . ?
C3B C4B H52 119.8 . . ?
C5B C4B H52 119.8 . . ?
C4B C5B C6B 117.4(8) . . ?
C4B C5B H53 121.3 . . ?
C6B C5B H53 121.3 . . ?
C1B C6B C5B 122.4(7) . . ?
C1B C6B H54 118.8 . . ?
C5B C6B H54 118.8 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C P1 120.6(5) . . ?
C6C C1C P1 118.7(5) . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H55 120.0 . . ?
C1C C2C H55 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H56 120.0 . . ?
C4C C3C H56 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H57 120.0 . . ?
C3C C4C H57 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H58 120.0 . . ?
C6C C5C H58 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H59 120.0 . . ?
C1C C6C H59 120.0 . . ?
C2CB C1CB C6CB 120.0 . . ?
C2CB C1CB P1 117.9(8) . . ?
C6CB C1CB P1 122.0(8) . . ?
C3CB C2CB C1CB 120.0 . . ?
C3CB C2CB H60 120.0 . . ?
C1CB C2CB H60 120.0 . . ?
C2CB C3CB C4CB 120.0 . . ?
C2CB C3CB H61 120.0 . . ?
C4CB C3CB H61 120.0 . . ?
C3CB C4CB C5CB 120.0 . . ?
C3CB C4CB H62 120.0 . . ?
C5CB C4CB H62 120.0 . . ?
C6CB C5CB C4CB 120.0 . . ?
C6CB C5CB H63 120.0 . . ?
C4CB C5CB H63 120.0 . . ?
C5CB C6CB C1CB 120.0 . . ?
C5CB C6CB H64 120.0 . . ?
C1CB C6CB H64 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P1 119.5(5) . . ?
C6D C1D P1 120.4(5) . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D H65 120.0 . . ?
C3D C2D H65 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H66 120.0 . . ?
C2D C3D H66 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H67 120.0 . . ?
C5D C4D H67 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H68 120.0 . . ?
C6D C5D H68 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H69 120.0 . . ?
C1D C6D H69 120.0 . . ?
C2DB C1DB C6DB 120.0 . . ?
C2DB C1DB P1 115.0(11) . . ?
C6DB C1DB P1 124.2(10) . . ?
C1DB C2DB C3DB 120.0 . . ?
C1DB C2DB H70 120.0 . . ?
C3DB C2DB H70 120.0 . . ?
C4DB C3DB C2DB 120.0 . . ?
C4DB C3DB H71 120.0 . . ?
C2DB C3DB H71 120.0 . . ?
C5DB C4DB C3DB 120.0 . . ?
C5DB C4DB H72 120.0 . . ?
C3DB C4DB H72 120.0 . . ?
C4DB C5DB C6DB 120.0 . . ?
C4DB C5DB H73 120.0 . . ?
C6DB C5DB H73 120.0 . . ?
C5DB C6DB C1DB 120.0 . . ?
C5DB C6DB H74 120.0 . . ?
C1DB C6DB H74 120.0 . . ?
C6E C1E C2E 119.7(6) . . ?
C6E C1E P2 118.5(6) . . ?
C2E C1E P2 121.8(5) . . ?
C1E C2E C3E 120.7(7) . . ?
C1E C2E H75 119.6 . . ?
C3E C2E H75 119.6 . . ?
C2E C3E C4E 118.5(7) . . ?
C2E C3E H76 120.7 . . ?
C4E C3E H76 120.7 . . ?
C5E C4E C3E 120.4(7) . . ?
C5E C4E H77 119.8 . . ?
C3E C4E H77 119.8 . . ?
C6E C5E C4E 120.2(8) . . ?
C6E C5E H78 119.9 . . ?
C4E C5E H78 119.9 . . ?
C5E C6E C1E 120.3(7) . . ?
C5E C6E H79 119.8 . . ?
C1E C6E H79 119.8 . . ?
C2F C1F C6F 118.5(7) . . ?
C2F C1F P2 120.9(6) . . ?
C6F C1F P2 120.3(6) . . ?
C1F C2F C3F 122.2(8) . . ?
C1F C2F H80 118.9 . . ?
C3F C2F H80 118.9 . . ?
C2F C3F C4F 118.0(9) . . ?
C2F C3F H81 121.0 . . ?
C4F C3F H81 121.0 . . ?
C5F C4F C3F 120.8(8) . . ?
C5F C4F H82 119.6 . . ?
C3F C4F H82 119.6 . . ?
C4F C5F C6F 121.0(8) . . ?
C4F C5F H83 119.5 . . ?
C6F C5F H83 119.5 . . ?
C5F C6F C1F 119.3(8) . . ?
C5F C6F H84 120.3 . . ?
C1F C6F H84 120.3 . . ?
C6G C1G C2G 120.3(7) . . ?
C6G C1G P2 120.1(6) . . ?
C2G C1G P2 119.4(5) . . ?
C3G C2G C1G 119.4(7) . . ?
C3G C2G H85 120.3 . . ?
C1G C2G H85 120.3 . . ?
C2G C3G C4G 121.7(8) . . ?
C2G C3G H86 119.1 . . ?
C4G C3G H86 119.1 . . ?
C5G C4G C3G 119.3(8) . . ?
C5G C4G H87 120.4 . . ?
C3G C4G H87 120.4 . . ?
C4G C5G C6G 119.6(8) . . ?
C4G C5G H88 120.2 . . ?
C6G C5G H88 120.2 . . ?
C1G C6G C5G 119.6(8) . . ?
C1G C6G H89 120.2 . . ?
C5G C6G H89 120.2 . . ?
C2H C1H C6H 117.6(7) . . ?
C2H C1H P2 120.9(5) . . ?
C6H C1H P2 121.5(6) . . ?
C1H C2H C3H 122.9(8) . . ?
C1H C2H H90 118.5 . . ?
C3H C2H H90 118.5 . . ?
C2H C3H C4H 118.3(9) . . ?
C2H C3H H91 120.9 . . ?
C4H C3H H91 120.9 . . ?
C5H C4H C3H 120.0(9) . . ?
C5H C4H H92 120.0 . . ?
C3H C4H H92 120.0 . . ?
C6H C5H C4H 121.5(8) . . ?
C6H C5H H93 119.3 . . ?
C4H C5H H93 119.3 . . ?
C5H C6H C1H 119.6(8) . . ?
C5H C6H H94 120.2 . . ?
C1H C6H H94 120.2 . . ?
C18 C113 H98 109.5 . . ?
C18 C113 H99 109.5 . . ?
H98 C113 H99 109.5 . . ?
C18 C113 H100 109.5 . . ?
H98 C113 H100 109.5 . . ?
H99 C113 H100 109.5 . . ?
C18 C114 H101 109.5 . . ?
C18 C114 H102 109.5 . . ?
H101 C114 H102 109.5 . . ?
C18 C114 H103 109.5 . . ?
H101 C114 H103 109.5 . . ?
H102 C114 H103 109.5 . . ?
C18 C115 H104 109.5 . . ?
C18 C115 H105 109.5 . . ?
H104 C115 H105 109.5 . . ?
C18 C115 H106 109.5 . . ?
H104 C115 H106 109.5 . . ?
H105 C115 H106 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S2 2.316(2) . ?
Zn1 S1 2.3178(19) . ?
Zn1 S4 2.324(2) . ?
Zn1 S3 2.3242(19) . ?
S1 C11 1.768(7) . ?
S2 C12 1.756(6) . ?
S3 C31 1.780(6) . ?
S4 C32 1.725(7) . ?
P1 C1CB 1.643(9) . ?
P1 C1D 1.728(5) . ?
P1 C1A 1.751(8) . ?
P1 C1B 1.801(7) . ?
P1 C1C 1.979(7) . ?
P1 C1DB 2.089(14) . ?
P2 C1E 1.796(7) . ?
P2 C1G 1.797(7) . ?
P2 C1H 1.800(8) . ?
P2 C1F 1.817(7) . ?
O1 C17 1.223(8) . ?
O2 C27 1.219(7) . ?
O3 C37 1.225(8) . ?
O4 C47 1.210(10) . ?
O5 C51 1.347(12) . ?
N1 C17 1.350(8) . ?
N1 C16 1.431(7) . ?
N1 H1 0.8800 . ?
N2 C27 1.342(8) . ?
N2 C13 1.429(7) . ?
N2 H2 0.8800 . ?
N3 C37 1.326(8) . ?
N3 C36 1.441(7) . ?
N3 H3 0.8800 . ?
N4 C47 1.352(10) . ?
N4 C33 1.444(7) . ?
N4 H4 0.8800 . ?
C11 C16 1.396(8) . ?
C11 C12 1.424(8) . ?
C12 C13 1.418(9) . ?
C13 C14 1.360(9) . ?
C14 C15 1.415(8) . ?
C14 H5 0.9500 . ?
C15 C16 1.357(8) . ?
C15 H6 0.9500 . ?
C27 C28 1.536(8) . ?
C28 C106 1.502(9) . ?
C28 C104 1.521(10) . ?
C28 C105 1.541(10) . ?
C17 C18 1.535(9) . ?
C18 C114 1.492(15) . ?
C18 C103 1.521(11) . ?
C18 C102 1.523(11) . ?
C18 C113 1.535(13) . ?
C18 C101 1.579(10) . ?
C18 C115 1.580(14) . ?
C31 C36 1.400(8) . ?
C31 C32 1.446(8) . ?
C32 C33 1.399(9) . ?
C33 C34 1.382(10) . ?
C34 C35 1.359(9) . ?
C34 H7 0.9500 . ?
C35 C36 1.375(9) . ?
C35 H8 0.9500 . ?
C37 C38 1.515(9) . ?
C38 C107 1.443(13) . ?
C38 C109 1.467(11) . ?
C38 C108 1.527(11) . ?
C47 C48 1.542(11) . ?
C48 C110 1.413(15) . ?
C48 C112 1.480(10) . ?
C48 C111 1.530(13) . ?
C51 H95 0.9800 . ?
C51 H96 0.9800 . ?
C51 H97 0.9800 . ?
C101 H9 0.9800 . ?
C101 H10 0.9800 . ?
C101 H11 0.9800 . ?
C102 H12 0.9800 . ?
C102 H13 0.9800 . ?
C102 H14 0.9800 . ?
C103 H15 0.9800 . ?
C103 H16 0.9800 . ?
C103 H17 0.9800 . ?
C104 H18 0.9800 . ?
C104 H19 0.9800 . ?
C104 H20 0.9800 . ?
C105 H21 0.9800 . ?
C105 H22 0.9800 . ?
C105 H23 0.9800 . ?
C106 H24 0.9800 . ?
C106 H25 0.9800 . ?
C106 H26 0.9800 . ?
C107 H27 0.9800 . ?
C107 H28 0.9800 . ?
C107 H29 0.9800 . ?
C108 H30 0.9800 . ?
C108 H31 0.9800 . ?
C108 H32 0.9800 . ?
C109 H33 0.9800 . ?
C109 H34 0.9800 . ?
C109 H35 0.9800 . ?
C110 H36 0.9800 . ?
C110 H37 0.9800 . ?
C110 H38 0.9800 . ?
C111 H39 0.9800 . ?
C111 H40 0.9800 . ?
C111 H41 0.9800 . ?
C112 H42 0.9800 . ?
C112 H43 0.9800 . ?
C112 H44 0.9800 . ?
C1A C2A 1.403(10) . ?
C1A C6A 1.405(9) . ?
C2A C3A 1.305(12) . ?
C2A H45 0.9500 . ?
C3A C4A 1.414(13) . ?
C3A H46 0.9500 . ?
C4A C5A 1.395(12) . ?
C4A H47 0.9500 . ?
C5A C6A 1.361(10) . ?
C5A H48 0.9500 . ?
C6A H49 0.9500 . ?
C1B C6B 1.325(10) . ?
C1B C2B 1.393(9) . ?
C2B C3B 1.408(9) . ?
C2B H50 0.9500 . ?
C3B C4B 1.370(10) . ?
C3B H51 0.9500 . ?
C4B C5B 1.404(10) . ?
C4B H52 0.9500 . ?
C5B C6B 1.408(10) . ?
C5B H53 0.9500 . ?
C6B H54 0.9500 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C H55 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H56 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H57 0.9500 . ?
C5C C6C 1.3900 . ?
C5C H58 0.9500 . ?
C6C H59 0.9500 . ?
C1CB C2CB 1.3900 . ?
C1CB C6CB 1.3900 . ?
C2CB C3CB 1.3900 . ?
C2CB H60 0.9500 . ?
C3CB C4CB 1.3900 . ?
C3CB H61 0.9500 . ?
C4CB C5CB 1.3900 . ?
C4CB H62 0.9500 . ?
C5CB C6CB 1.3900 . ?
C5CB H63 0.9500 . ?
C6CB H64 0.9500 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H65 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H66 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H67 0.9500 . ?
C5D C6D 1.3900 . ?
C5D H68 0.9500 . ?
C6D H69 0.9500 . ?
C1DB C2DB 1.3900 . ?
C1DB C6DB 1.3900 . ?
C2DB C3DB 1.3900 . ?
C2DB H70 0.9500 . ?
C3DB C4DB 1.3900 . ?
C3DB H71 0.9500 . ?
C4DB C5DB 1.3900 . ?
C4DB H72 0.9500 . ?
C5DB C6DB 1.3900 . ?
C5DB H73 0.9500 . ?
C6DB H74 0.9500 . ?
C1E C6E 1.378(9) . ?
C1E C2E 1.382(9) . ?
C2E C3E 1.385(9) . ?
C2E H75 0.9500 . ?
C3E C4E 1.389(10) . ?
C3E H76 0.9500 . ?
C4E C5E 1.382(10) . ?
C4E H77 0.9500 . ?
C5E C6E 1.363(9) . ?
C5E H78 0.9500 . ?
C6E H79 0.9500 . ?
C1F C2F 1.359(10) . ?
C1F C6F 1.419(10) . ?
C2F C3F 1.369(10) . ?
C2F H80 0.9500 . ?
C3F C4F 1.394(11) . ?
C3F H81 0.9500 . ?
C4F C5F 1.353(11) . ?
C4F H82 0.9500 . ?
C5F C6F 1.356(10) . ?
C5F H83 0.9500 . ?
C6F H84 0.9500 . ?
C1G C6G 1.348(10) . ?
C1G C2G 1.402(9) . ?
C2G C3G 1.356(9) . ?
C2G H85 0.9500 . ?
C3G C4G 1.382(10) . ?
C3G H86 0.9500 . ?
C4G C5G 1.366(12) . ?
C4G H87 0.9500 . ?
C5G C6G 1.430(11) . ?
C5G H88 0.9500 . ?
C6G H89 0.9500 . ?
C1H C2H 1.362(9) . ?
C1H C6H 1.431(9) . ?
C2H C3H 1.366(11) . ?
C2H H90 0.9500 . ?
C3H C4H 1.403(11) . ?
C3H H91 0.9500 . ?
C4H C5H 1.359(11) . ?
C4H H92 0.9500 . ?
C5H C6H 1.354(11) . ?
C5H H93 0.9500 . ?
C6H H94 0.9500 . ?
C113 H98 0.9800 . ?
C113 H99 0.9800 . ?
C113 H100 0.9800 . ?
C114 H101 0.9800 . ?
C114 H102 0.9800 . ?
C114 H103 0.9800 . ?
C115 H104 0.9800 . ?
C115 H105 0.9800 . ?
C115 H106 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Zn1 S1 C11 7.61(19) . . . . ?
S4 Zn1 S1 C11 -112.82(19) . . . . ?
S3 Zn1 S1 C11 138.49(19) . . . . ?
S1 Zn1 S2 C12 -7.2(2) . . . . ?
S4 Zn1 S2 C12 119.3(2) . . . . ?
S3 Zn1 S2 C12 -129.20(19) . . . . ?
S2 Zn1 S3 C31 -125.15(18) . . . . ?
S1 Zn1 S3 C31 123.50(18) . . . . ?
S4 Zn1 S3 C31 -3.04(18) . . . . ?
S2 Zn1 S4 C32 133.7(2) . . . . ?
S1 Zn1 S4 C32 -117.6(2) . . . . ?
S3 Zn1 S4 C32 2.8(2) . . . . ?
Zn1 S1 C11 C16 174.4(4) . . . . ?
Zn1 S1 C11 C12 -6.8(5) . . . . ?
C16 C11 C12 C13 -1.8(8) . . . . ?
S1 C11 C12 C13 179.4(4) . . . . ?
C16 C11 C12 S2 179.7(4) . . . . ?
S1 C11 C12 S2 0.9(7) . . . . ?
Zn1 S2 C12 C13 -172.9(4) . . . . ?
Zn1 S2 C12 C11 5.5(5) . . . . ?
C11 C12 C13 C14 3.1(8) . . . . ?
S2 C12 C13 C14 -178.3(5) . . . . ?
C11 C12 C13 N2 -179.2(5) . . . . ?
S2 C12 C13 N2 -0.7(7) . . . . ?
C27 N2 C13 C14 -8.8(9) . . . . ?
C27 N2 C13 C12 173.6(6) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
N2 C13 C14 C15 -178.5(5) . . . . ?
C13 C14 C15 C16 -2.4(9) . . . . ?
C14 C15 C16 C11 3.8(9) . . . . ?
C14 C15 C16 N1 -176.2(5) . . . . ?
C12 C11 C16 C15 -1.6(8) . . . . ?
S1 C11 C16 C15 177.2(5) . . . . ?
C12 C11 C16 N1 178.3(5) . . . . ?
S1 C11 C16 N1 -2.9(7) . . . . ?
C17 N1 C16 C15 -1.0(9) . . . . ?
C17 N1 C16 C11 179.0(6) . . . . ?
C13 N2 C27 O2 -0.7(10) . . . . ?
C13 N2 C27 C28 -179.3(5) . . . . ?
O2 C27 C28 C106 -73.2(8) . . . . ?
N2 C27 C28 C106 105.5(7) . . . . ?
O2 C27 C28 C104 162.1(7) . . . . ?
N2 C27 C28 C104 -19.2(8) . . . . ?
O2 C27 C28 C105 43.8(8) . . . . ?
N2 C27 C28 C105 -137.5(6) . . . . ?
C16 N1 C17 O1 -4.5(10) . . . . ?
C16 N1 C17 C18 175.2(5) . . . . ?
O1 C17 C18 C114 151.5(18) . . . . ?
N1 C17 C18 C114 -28.2(18) . . . . ?
O1 C17 C18 C103 -11.3(12) . . . . ?
N1 C17 C18 C103 168.9(10) . . . . ?
O1 C17 C18 C102 109.3(11) . . . . ?
N1 C17 C18 C102 -70.4(10) . . . . ?
O1 C17 C18 C113 -73.0(14) . . . . ?
N1 C17 C18 C113 107.2(13) . . . . ?
O1 C17 C18 C101 -134.5(8) . . . . ?
N1 C17 C18 C101 45.7(9) . . . . ?
O1 C17 C18 C115 34.9(12) . . . . ?
N1 C17 C18 C115 -144.8(11) . . . . ?
Zn1 S3 C31 C36 -176.2(4) . . . . ?
Zn1 S3 C31 C32 2.9(5) . . . . ?
C36 C31 C32 C33 -3.2(8) . . . . ?
S3 C31 C32 C33 177.7(4) . . . . ?
C36 C31 C32 S4 178.3(4) . . . . ?
S3 C31 C32 S4 -0.8(7) . . . . ?
Zn1 S4 C32 C33 179.7(4) . . . . ?
Zn1 S4 C32 C31 -1.8(5) . . . . ?
C31 C32 C33 C34 2.0(9) . . . . ?
S4 C32 C33 C34 -179.4(5) . . . . ?
C31 C32 C33 N4 -177.3(5) . . . . ?
S4 C32 C33 N4 1.2(7) . . . . ?
C47 N4 C33 C34 7.9(10) . . . . ?
C47 N4 C33 C32 -172.7(6) . . . . ?
C32 C33 C34 C35 0.3(11) . . . . ?
N4 C33 C34 C35 179.6(6) . . . . ?
C33 C34 C35 C36 -1.5(10) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C34 C35 C36 N3 179.2(6) . . . . ?
C32 C31 C36 C35 2.2(9) . . . . ?
S3 C31 C36 C35 -178.6(5) . . . . ?
C32 C31 C36 N3 -176.9(5) . . . . ?
S3 C31 C36 N3 2.2(7) . . . . ?
C37 N3 C36 C35 8.0(10) . . . . ?
C37 N3 C36 C31 -172.9(6) . . . . ?
C36 N3 C37 O3 4.1(11) . . . . ?
C36 N3 C37 C38 -179.2(5) . . . . ?
O3 C37 C38 C107 158.6(9) . . . . ?
N3 C37 C38 C107 -18.2(11) . . . . ?
O3 C37 C38 C109 -76.4(11) . . . . ?
N3 C37 C38 C109 106.8(9) . . . . ?
O3 C37 C38 C108 41.5(10) . . . . ?
N3 C37 C38 C108 -135.2(7) . . . . ?
C33 N4 C47 O4 -1.9(12) . . . . ?
C33 N4 C47 C48 -179.9(6) . . . . ?
O4 C47 C48 C110 161.1(12) . . . . ?
N4 C47 C48 C110 -20.8(13) . . . . ?
O4 C47 C48 C112 -66.4(11) . . . . ?
N4 C47 C48 C112 111.7(9) . . . . ?
O4 C47 C48 C111 48.8(11) . . . . ?
N4 C47 C48 C111 -133.0(9) . . . . ?
C1CB P1 C1A C2A 103.9(7) . . . . ?
C1D P1 C1A C2A 6.1(7) . . . . ?
C1B P1 C1A C2A -118.3(6) . . . . ?
C1C P1 C1A C2A 131.1(6) . . . . ?
C1DB P1 C1A C2A -3.2(7) . . . . ?
C1CB P1 C1A C6A -77.3(7) . . . . ?
C1D P1 C1A C6A -175.0(5) . . . . ?
C1B P1 C1A C6A 60.6(6) . . . . ?
C1C P1 C1A C6A -50.0(6) . . . . ?
C1DB P1 C1A C6A 175.7(7) . . . . ?
C6A C1A C2A C3A 3.4(11) . . . . ?
P1 C1A C2A C3A -177.7(6) . . . . ?
C1A C2A C3A C4A -2.3(13) . . . . ?
C2A C3A C4A C5A 1.0(13) . . . . ?
C3A C4A C5A C6A -0.9(12) . . . . ?
C4A C5A C6A C1A 2.1(11) . . . . ?
C2A C1A C6A C5A -3.4(10) . . . . ?
P1 C1A C6A C5A 177.7(6) . . . . ?
C1CB P1 C1B C6B -9.7(9) . . . . ?
C1D P1 C1B C6B 88.8(7) . . . . ?
C1A P1 C1B C6B -140.9(6) . . . . ?
C1C P1 C1B C6B -27.5(7) . . . . ?
C1DB P1 C1B C6B 122.1(9) . . . . ?
C1CB P1 C1B C2B 177.0(7) . . . . ?
C1D P1 C1B C2B -84.5(6) . . . . ?
C1A P1 C1B C2B 45.8(6) . . . . ?
C1C P1 C1B C2B 159.1(6) . . . . ?
C1DB P1 C1B C2B -51.2(9) . . . . ?
C6B C1B C2B C3B 1.7(10) . . . . ?
P1 C1B C2B C3B 175.1(5) . . . . ?
C1B C2B C3B C4B -0.6(10) . . . . ?
C2B C3B C4B C5B 0.5(11) . . . . ?
C3B C4B C5B C6B -1.3(11) . . . . ?
C2B C1B C6B C5B -2.7(11) . . . . ?
P1 C1B C6B C5B -175.8(5) . . . . ?
C4B C5B C6B C1B 2.5(11) . . . . ?
C1CB P1 C1C C2C 163.6(17) . . . . ?
C1D P1 C1C C2C -167.1(6) . . . . ?
C1A P1 C1C C2C 62.8(6) . . . . ?
C1B P1 C1C C2C -52.3(7) . . . . ?
C1DB P1 C1C C2C 166.5(9) . . . . ?
C1CB P1 C1C C6C -6.4(13) . . . . ?
C1D P1 C1C C6C 22.8(6) . . . . ?
C1A P1 C1C C6C -107.2(5) . . . . ?
C1B P1 C1C C6C 137.7(5) . . . . ?
C1DB P1 C1C C6C -3.5(11) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
P1 C1C C2C C3C -169.9(8) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
P1 C1C C6C C5C 170.1(8) . . . . ?
C1D P1 C1CB C2CB -45.2(7) . . . . ?
C1A P1 C1CB C2CB -164.6(6) . . . . ?
C1B P1 C1CB C2CB 64.5(8) . . . . ?
C1C P1 C1CB C2CB 107.5(15) . . . . ?
C1DB P1 C1CB C2CB -70.3(9) . . . . ?
C1D P1 C1CB C6CB 131.1(8) . . . . ?
C1A P1 C1CB C6CB 11.7(10) . . . . ?
C1B P1 C1CB C6CB -119.3(8) . . . . ?
C1C P1 C1CB C6CB -76.3(14) . . . . ?
C1DB P1 C1CB C6CB 106.0(10) . . . . ?
C6CB C1CB C2CB C3CB 0.0 . . . . ?
P1 C1CB C2CB C3CB 176.4(11) . . . . ?
C1CB C2CB C3CB C4CB 0.0 . . . . ?
C2CB C3CB C4CB C5CB 0.0 . . . . ?
C3CB C4CB C5CB C6CB 0.0 . . . . ?
C4CB C5CB C6CB C1CB 0.0 . . . . ?
C2CB C1CB C6CB C5CB 0.0 . . . . ?
P1 C1CB C6CB C5CB -176.2(11) . . . . ?
C1CB P1 C1D C2D -63.4(7) . . . . ?
C1A P1 C1D C2D 47.7(6) . . . . ?
C1B P1 C1D C2D 172.7(5) . . . . ?
C1C P1 C1D C2D -75.8(6) . . . . ?
C1DB P1 C1D C2D 65.6(12) . . . . ?
C1CB P1 C1D C6D 112.5(7) . . . . ?
C1A P1 C1D C6D -136.4(5) . . . . ?
C1B P1 C1D C6D -11.4(6) . . . . ?
C1C P1 C1D C6D 100.1(6) . . . . ?
C1DB P1 C1D C6D -118.5(14) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
P1 C1D C2D C3D 175.9(7) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
P1 C1D C6D C5D -175.9(7) . . . . ?
C1CB P1 C1DB C2DB -11.1(12) . . . . ?
C1D P1 C1DB C2DB -65.2(13) . . . . ?
C1A P1 C1DB C2DB 99.1(10) . . . . ?
C1B P1 C1DB C2DB -150.4(9) . . . . ?
C1C P1 C1DB C2DB -12.5(15) . . . . ?
C1CB P1 C1DB C6DB 158.5(12) . . . . ?
C1D P1 C1DB C6DB 104.4(17) . . . . ?
C1A P1 C1DB C6DB -91.2(12) . . . . ?
C1B P1 C1DB C6DB 19.2(15) . . . . ?
C1C P1 C1DB C6DB 157.2(11) . . . . ?
C6DB C1DB C2DB C3DB 0.0 . . . . ?
P1 C1DB C2DB C3DB 170.1(15) . . . . ?
C1DB C2DB C3DB C4DB 0.0 . . . . ?
C2DB C3DB C4DB C5DB 0.0 . . . . ?
C3DB C4DB C5DB C6DB 0.0 . . . . ?
C4DB C5DB C6DB C1DB 0.0 . . . . ?
C2DB C1DB C6DB C5DB 0.0 . . . . ?
P1 C1DB C6DB C5DB -169.2(16) . . . . ?
C1G P2 C1E C6E 164.7(6) . . . . ?
C1H P2 C1E C6E 45.7(7) . . . . ?
C1F P2 C1E C6E -76.1(7) . . . . ?
C1G P2 C1E C2E -16.0(7) . . . . ?
C1H P2 C1E C2E -134.9(6) . . . . ?
C1F P2 C1E C2E 103.2(6) . . . . ?
C6E C1E C2E C3E 0.7(11) . . . . ?
P2 C1E C2E C3E -178.6(5) . . . . ?
C1E C2E C3E C4E 1.9(11) . . . . ?
C2E C3E C4E C5E -3.2(11) . . . . ?
C3E C4E C5E C6E 1.9(12) . . . . ?
C4E C5E C6E C1E 0.8(12) . . . . ?
C2E C1E C6E C5E -2.1(12) . . . . ?
P2 C1E C6E C5E 177.3(6) . . . . ?
C1E P2 C1F C2F -21.2(8) . . . . ?
C1G P2 C1F C2F 99.5(7) . . . . ?
C1H P2 C1F C2F -141.8(7) . . . . ?
C1E P2 C1F C6F 165.5(6) . . . . ?
C1G P2 C1F C6F -73.7(7) . . . . ?
C1H P2 C1F C6F 45.0(7) . . . . ?
C6F C1F C2F C3F -2.0(14) . . . . ?
P2 C1F C2F C3F -175.4(7) . . . . ?
C1F C2F C3F C4F 3.3(14) . . . . ?
C2F C3F C4F C5F -4.2(14) . . . . ?
C3F C4F C5F C6F 3.9(14) . . . . ?
C4F C5F C6F C1F -2.6(13) . . . . ?
C2F C1F C6F C5F 1.6(12) . . . . ?
P2 C1F C6F C5F 175.0(6) . . . . ?
C1E P2 C1G C6G 135.9(7) . . . . ?
C1H P2 C1G C6G -104.1(8) . . . . ?
C1F P2 C1G C6G 16.9(9) . . . . ?
C1E P2 C1G C2G -47.3(7) . . . . ?
C1H P2 C1G C2G 72.6(7) . . . . ?
C1F P2 C1G C2G -166.3(6) . . . . ?
C6G C1G C2G C3G 3.2(12) . . . . ?
P2 C1G C2G C3G -173.5(6) . . . . ?
C1G C2G C3G C4G -1.7(13) . . . . ?
C2G C3G C4G C5G 0.6(15) . . . . ?
C3G C4G C5G C6G -1.1(17) . . . . ?
C2G C1G C6G C5G -3.7(14) . . . . ?
P2 C1G C6G C5G 173.0(8) . . . . ?
C4G C5G C6G C1G 2.6(17) . . . . ?
C1E P2 C1H C2H 76.8(6) . . . . ?
C1G P2 C1H C2H -44.2(6) . . . . ?
C1F P2 C1H C2H -163.4(5) . . . . ?
C1E P2 C1H C6H -102.8(5) . . . . ?
C1G P2 C1H C6H 136.2(5) . . . . ?
C1F P2 C1H C6H 17.0(6) . . . . ?
C6H C1H C2H C3H -1.7(10) . . . . ?
P2 C1H C2H C3H 178.7(6) . . . . ?
C1H C2H C3H C4H -1.2(11) . . . . ?
C2H C3H C4H C5H 3.0(12) . . . . ?
C3H C4H C5H C6H -1.8(12) . . . . ?
C4H C5H C6H C1H -1.2(11) . . . . ?
C2H C1H C6H C5H 2.9(10) . . . . ?
P2 C1H C6H C5H -177.5(5) . . . . ?
