#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/59/7015962.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_7015962
loop_
_publ_author_name
'Mercer, Darren J.'
'Loeb, Stephen J.'
_publ_section_title
;
 Complexes of a [2]rotaxane ligand with terminal terpyridine groups.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6385
_journal_page_last               6387
_journal_paper_doi               10.1039/c1dt10569h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C100 H105 B F25 N13 O41 S7 Zn2'
_chemical_formula_weight         2985.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.612(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.665(14)
_cell_length_b                   26.270(15)
_cell_length_c                   21.104(12)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.94
_cell_volume                     12959(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.8375
_diffrn_reflns_av_sigmaI/netI    0.7726
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            121682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1534
_refine_ls_number_reflns         22775
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.4726
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2584
_refine_ls_wR_factor_ref         0.4350
_reflns_number_gt                4281
_reflns_number_total             22775
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;

2018-05-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C200 H210 B2 F50 N26 O82 S14 Zn4'
_cod_original_formula_weight         5971.88
_cod_original_formula_units_Z            2
_cod_data_source_file            c1dt10569h.txt
_cod_data_source_block           dm30a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015962
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 1.12290(9) -0.87431(8) -0.00119(10) 0.0505(7) Uani 1 1 d . . .
O1W O 1.1156(5) -0.8126(4) -0.0600(5) 0.063(4) Uani 1 1 d . . .
H1WA H 1.1464 -0.8086 -0.0692 0.095 Uiso 1 1 d R . .
H1WB H 1.1097 -0.7866 -0.0390 0.095 Uiso 1 1 d R . .
B1 B 1.2004(12) -0.8110(10) 0.1156(13) 0.065(8) Uani 1 1 d . . .
F32 F 1.2402(5) -0.8034(4) 0.0859(6) 0.082(4) Uani 1 1 d . . .
F31 F 1.1573(5) -0.7734(4) 0.0954(5) 0.074(3) Uani 1 1 d . . .
F30 F 1.2223(5) -0.8140(4) 0.1832(5) 0.089(4) Uani 1 1 d . . .
F33 F 1.1687(5) -0.8617(4) 0.0920(5) 0.087(4) Uani 1 1 d . . .
N1 N 1.0389(4) -0.8686(5) 0.0082(5) 0.038(4) Uani 1 1 d G . .
C1 C 1.0223(6) -0.8320(4) 0.0458(5) 0.053(6) Uani 1 1 d G . .
H1A H 1.0470 -0.8055 0.0653 0.063 Uiso 1 1 calc R . .
C2 C 0.9688(6) -0.8350(5) 0.0543(5) 0.056(6) Uani 1 1 d G . .
H2A H 0.9576 -0.8104 0.0795 0.067 Uiso 1 1 calc R . .
C3 C 0.9318(4) -0.8746(6) 0.0252(6) 0.061(6) Uani 1 1 d G . .
H3A H 0.8960 -0.8766 0.0309 0.074 Uiso 1 1 calc R . .
C4 C 0.9485(5) -0.9112(4) -0.0124(6) 0.057(6) Uani 1 1 d G . .
H4A H 0.9238 -0.9377 -0.0318 0.068 Uiso 1 1 calc R . .
C5 C 1.0020(6) -0.9083(4) -0.0209(5) 0.042(5) Uani 1 1 d G . .
N2 N 1.0809(6) -0.9369(3) -0.0491(4) 0.040(4) Uani 1 1 d G . .
C6 C 1.0228(6) -0.9443(4) -0.0600(5) 0.046(5) Uani 1 1 d G . .
C7 C 0.9945(4) -0.9844(5) -0.1000(6) 0.049(5) Uani 1 1 d G . .
H7A H 0.9556 -0.9894 -0.1073 0.059 Uiso 1 1 calc R . .
C8 C 1.0241(6) -1.0169(4) -0.1291(5) 0.042(5) Uani 1 1 d G . .
C9 C 1.0822(6) -1.0095(4) -0.1183(5) 0.051(5) Uani 1 1 d G . .
H9A H 1.1021 -1.0312 -0.1377 0.062 Uiso 1 1 calc R . .
C10 C 1.1106(4) -0.9694(5) -0.0783(5) 0.044(5) Uani 1 1 d G . .
C11 C 1.1700(5) -0.9580(5) -0.0637(5) 0.045(5) Uani 1 1 d G . .
C12 C 1.2090(7) -0.9888(4) -0.0808(6) 0.060(6) Uani 1 1 d G . .
H12A H 1.1970 -1.0192 -0.1035 0.072 Uiso 1 1 calc R . .
C13 C 1.2660(6) -0.9742(6) -0.0639(7) 0.072(7) Uani 1 1 d G . .
H13A H 1.2921 -0.9949 -0.0753 0.086 Uiso 1 1 calc R . .
C14 C 1.2840(4) -0.9288(6) -0.0300(7) 0.070(7) Uani 1 1 d G . .
H14A H 1.3222 -0.9190 -0.0187 0.084 Uiso 1 1 calc R . .
C15 C 1.2450(6) -0.8980(4) -0.0129(5) 0.075(7) Uani 1 1 d G . .
H15A H 1.2571 -0.8676 0.0098 0.091 Uiso 1 1 calc R . .
N3 N 1.1880(5) -0.9126(4) -0.0298(5) 0.042(4) Uani 1 1 d G . .
C16 C 0.9925(6) -1.0564(4) -0.1737(5) 0.042(5) Uani 1 1 d G . .
C17 C 0.9421(6) -1.0757(5) -0.1674(5) 0.050(5) Uani 1 1 d G . .
H17A H 0.9270 -1.0619 -0.1360 0.060 Uiso 1 1 calc R . .
C18 C 0.9141(4) -1.1157(5) -0.2079(7) 0.060(6) Uani 1 1 d G . .
H18A H 0.8803 -1.1286 -0.2036 0.072 Uiso 1 1 calc R . .
C19 C 0.9366(6) -1.1363(4) -0.2548(6) 0.051(5) Uani 1 1 d G . .
C20 C 0.9870(6) -1.1170(5) -0.2611(5) 0.051(5) Uani 1 1 d G . .
H20A H 1.0021 -1.1309 -0.2925 0.061 Uiso 1 1 calc R . .
C21 C 1.0150(4) -1.0771(5) -0.2206(6) 0.051(5) Uani 1 1 d G . .
H21A H 1.0488 -1.0642 -0.2249 0.061 Uiso 1 1 calc R . .
C22 C 0.9081(8) -1.1820(6) -0.2957(8) 0.053(5) Uani 1 1 d . . .
H22A H 0.8669 -1.1773 -0.3123 0.063 Uiso 1 1 calc R . .
H22B H 0.9217 -1.1863 -0.3337 0.063 Uiso 1 1 calc R . .
N4 N 0.9227(6) -1.2278(3) -0.2514(5) 0.044(4) Uani 1 1 d G . .
C23 C 0.8866(4) -1.2448(5) -0.2170(6) 0.056(6) Uani 1 1 d G . .
H23A H 0.8511 -1.2295 -0.2243 0.067 Uiso 1 1 calc R . .
C24 C 0.9034(6) -1.2848(5) -0.1718(6) 0.058(6) Uani 1 1 d G . .
H24A H 0.8792 -1.2961 -0.1488 0.070 Uiso 1 1 calc R . .
C25 C 0.9564(6) -1.3077(4) -0.1609(5) 0.044(5) Uani 1 1 d G . .
C26 C 0.9925(4) -1.2907(5) -0.1952(7) 0.051(5) Uani 1 1 d G . .
H26A H 1.0280 -1.3061 -0.1879 0.061 Uiso 1 1 calc R . .
C27 C 0.9757(6) -1.2508(5) -0.2405(6) 0.068(6) Uani 1 1 d G . .
H27A H 0.9999 -1.2394 -0.2634 0.082 Uiso 1 1 calc R . .
C28 C 0.9678(6) -1.3503(4) -0.1152(5) 0.045(5) Uani 1 1 d G . .
C29 C 0.9256(4) -1.3765(5) -0.0979(6) 0.046(5) Uani 1 1 d G . .
H29A H 0.8875 -1.3669 -0.1159 0.055 Uiso 1 1 calc R . .
C30 C 0.9404(5) -1.4173(4) -0.0536(6) 0.058(6) Uani 1 1 d G . .
H30A H 0.9122 -1.4348 -0.0420 0.069 Uiso 1 1 calc R . .
N5 N 0.9974(6) -1.4317(3) -0.0267(4) 0.050(4) Uani 1 1 d G . .
C31 C 1.0395(4) -1.4055(4) -0.0439(5) 0.045(5) Uani 1 1 d G . .
H31A H 1.0776 -1.4152 -0.0259 0.054 Uiso 1 1 calc R . .
C32 C 1.0247(5) -1.3648(4) -0.0882(6) 0.049(6) Uani 1 1 d G . .
H32A H 1.0529 -1.3472 -0.0998 0.059 Uiso 1 1 calc R . .
C33 C 1.0109(7) -1.4752(6) 0.0202(8) 0.049(5) Uani 1 1 d . . .
H33A H 0.9924 -1.4708 0.0541 0.059 Uiso 1 1 calc R . .
H33B H 1.0519 -1.4773 0.0423 0.059 Uiso 1 1 calc R . .
O1 O 1.0853(6) -0.5007(5) 0.1722(6) 0.067(4) Uani 1 1 d . . .
O2 O 0.8545(6) -0.5373(6) -0.0804(7) 0.079(4) Uani 1 1 d . . .
O3 O 0.8793(6) -0.4776(5) 0.0329(6) 0.067(4) Uani 1 1 d . . .
O4 O 0.9766(6) -0.5042(5) 0.1548(6) 0.057(4) Uani 1 1 d . . .
C34 C 1.0084(7) -0.5367(5) 0.2005(6) 0.056(6) Uani 1 1 d G . .
C35 C 0.9868(6) -0.5707(7) 0.2368(8) 0.085(8) Uani 1 1 d G . .
H35A H 0.9477 -0.5714 0.2308 0.102 Uiso 1 1 calc R . .
C36 C 1.0234(9) -0.6037(5) 0.2822(7) 0.088(8) Uani 1 1 d G . .
H36A H 1.0090 -0.6264 0.3065 0.105 Uiso 1 1 calc R . .
C37 C 1.0818(9) -0.6026(5) 0.2912(6) 0.073(8) Uani 1 1 d G . .
H37A H 1.1063 -0.6247 0.3216 0.087 Uiso 1 1 calc R . .
C38 C 1.1034(6) -0.5686(7) 0.2549(8) 0.073(7) Uani 1 1 d G . .
H38A H 1.1425 -0.5679 0.2609 0.087 Uiso 1 1 calc R . .
C39 C 1.0667(8) -0.5357(5) 0.2095(6) 0.068(7) Uani 1 1 d G . .
C40 C 1.1451(11) -0.4941(9) 0.1911(10) 0.087(8) Uani 1 1 d . . .
H40A H 1.1630 -0.5250 0.1823 0.104 Uiso 1 1 calc R . .
H40B H 1.1603 -0.4866 0.2385 0.104 Uiso 1 1 calc R . .
C41 C 1.1574(9) -0.4510(9) 0.1515(11) 0.092(8) Uani 1 1 d . . .
H41A H 1.1346 -0.4218 0.1555 0.111 Uiso 1 1 calc R . .
H41B H 1.1974 -0.4416 0.1705 0.111 Uiso 1 1 calc R . .
C42 C 0.8105(10) -0.5081(10) -0.0693(10) 0.100(9) Uani 1 1 d . . .
H42A H 0.7737 -0.5245 -0.0890 0.120 Uiso 1 1 calc R . .
H42B H 0.8091 -0.4745 -0.0888 0.120 Uiso 1 1 calc R . .
C43 C 0.8248(8) -0.5044(8) 0.0063(10) 0.067(6) Uani 1 1 d . . .
H43A H 0.7950 -0.4860 0.0173 0.081 Uiso 1 1 calc R . .
H43B H 0.8278 -0.5382 0.0256 0.081 Uiso 1 1 calc R . .
C44 C 0.8917(8) -0.4597(8) 0.0991(10) 0.064(6) Uani 1 1 d . . .
H44A H 0.8564 -0.4480 0.1053 0.076 Uiso 1 1 calc R . .
H44B H 0.9170 -0.4305 0.1051 0.076 Uiso 1 1 calc R . .
C45 C 0.9192(9) -0.4985(8) 0.1531(9) 0.065(6) Uani 1 1 d . . .
H45A H 0.9178 -0.4867 0.1961 0.078 Uiso 1 1 calc R . .
H45B H 0.8992 -0.5308 0.1429 0.078 Uiso 1 1 calc R . .
Zn2 Zn 1.40214(11) -0.20043(10) 0.01924(15) 0.0911(10) Uani 1 1 d . . .
O2W O 1.3712(7) -0.1883(6) -0.0828(8) 0.131(6) Uani 1 1 d . . .
H2WA H 1.3988 -0.1893 -0.0986 0.197 Uiso 1 1 d R . .
H2WB H 1.3553 -0.1592 -0.0904 0.197 Uiso 1 1 d R . .
O4W O 1.4297(7) -0.2273(6) 0.1191(8) 0.129(6) Uani 1 1 d . . .
H4WA H 1.4653 -0.2335 0.1306 0.194 Uiso 1 1 d R . .
H4WB H 1.4234 -0.2045 0.1444 0.194 Uiso 1 1 d R . .
O3W O 1.4136(6) -0.2743(5) -0.0064(8) 0.129(6) Uani 1 1 d . . .
H3WA H 1.4472 -0.2777 -0.0084 0.193 Uiso 1 1 d R . .
H3WB H 1.4090 -0.2941 0.0233 0.193 Uiso 1 1 d R . .
N101 N 1.3176(5) -0.1925(6) 0.0238(7) 0.081(6) Uani 1 1 d G . .
C101 C 1.2793(8) -0.2328(5) 0.0138(7) 0.088(8) Uani 1 1 d G . .
H10A H 1.2890 -0.2644 0.0007 0.105 Uiso 1 1 calc R . .
C102 C 1.2266(7) -0.2259(6) 0.0233(8) 0.108(9) Uani 1 1 d G . .
H10B H 1.2010 -0.2529 0.0166 0.130 Uiso 1 1 calc R . .
C103 C 1.2121(5) -0.1787(8) 0.0429(7) 0.105(9) Uani 1 1 d G . .
H10C H 1.1769 -0.1741 0.0493 0.126 Uiso 1 1 calc R . .
C104 C 1.2504(8) -0.1383(5) 0.0529(7) 0.089(8) Uani 1 1 d G . .
H10D H 1.2407 -0.1067 0.0660 0.107 Uiso 1 1 calc R . .
C105 C 1.3031(6) -0.1452(5) 0.0433(7) 0.085(8) Uani 1 1 d G . .
N102 N 1.3973(7) -0.1261(4) 0.0515(6) 0.071(5) Uani 1 1 d G . .
C106 C 1.3462(6) -0.1067(5) 0.0560(6) 0.067(6) Uani 1 1 d G . .
C107 C 1.3427(5) -0.0559(6) 0.0725(7) 0.078(7) Uani 1 1 d G . .
H10E H 1.3085 -0.0429 0.0755 0.093 Uiso 1 1 calc R . .
C108 C 1.3902(7) -0.0245(4) 0.0846(6) 0.062(6) Uani 1 1 d G . .
C109 C 1.4413(6) -0.0438(6) 0.0801(7) 0.076(7) Uani 1 1 d G . .
H10F H 1.4731 -0.0228 0.0882 0.091 Uiso 1 1 calc R . .
C110 C 1.4449(5) -0.0946(6) 0.0636(7) 0.069(6) Uani 1 1 d G . .
C111 C 1.4935(7) -0.1199(6) 0.0569(7) 0.083(7) Uani 1 1 d G . .
C112 C 1.5477(9) -0.0982(5) 0.0761(7) 0.087(8) Uani 1 1 d G . .
H11A H 1.5528 -0.0647 0.0914 0.104 Uiso 1 1 calc R . .
C113 C 1.5943(6) -0.1264(8) 0.0725(7) 0.088(7) Uani 1 1 d G . .
H11B H 1.6306 -0.1118 0.0854 0.105 Uiso 1 1 calc R . .
C114 C 1.5868(7) -0.1763(8) 0.0497(8) 0.109(9) Uani 1 1 d G . .
H11C H 1.6179 -0.1952 0.0473 0.131 Uiso 1 1 calc R . .
C115 C 1.5326(9) -0.1981(5) 0.0304(7) 0.093(8) Uani 1 1 d G . .
H11D H 1.5275 -0.2315 0.0151 0.112 Uiso 1 1 calc R . .
N103 N 1.4859(6) -0.1699(7) 0.0340(6) 0.081(6) Uani 1 1 d G . .
C116 C 1.3853(6) 0.0284(4) 0.1059(6) 0.056(6) Uani 1 1 d G . .
C117 C 1.3444(5) 0.0411(5) 0.1358(6) 0.066(6) Uani 1 1 d G . .
H11E H 1.3200 0.0162 0.1425 0.080 Uiso 1 1 calc R . .
C118 C 1.3399(5) 0.0909(6) 0.1555(6) 0.051(5) Uani 1 1 d G . .
H11F H 1.3125 0.0994 0.1755 0.061 Uiso 1 1 calc R . .
C119 C 1.3763(6) 0.1282(4) 0.1455(6) 0.059(6) Uani 1 1 d G . .
C120 C 1.4172(5) 0.1156(5) 0.1156(6) 0.071(7) Uani 1 1 d G . .
H12B H 1.4416 0.1405 0.1088 0.085 Uiso 1 1 calc R . .
C121 C 1.4217(5) 0.0657(6) 0.0958(6) 0.059(6) Uani 1 1 d G . .
H12C H 1.4491 0.0572 0.0759 0.071 Uiso 1 1 calc R . .
C122 C 1.3718(8) 0.1777(8) 0.1761(10) 0.071(7) Uani 1 1 d . . .
H12D H 1.3948 0.1771 0.2229 0.085 Uiso 1 1 calc R . .
H12E H 1.3323 0.1835 0.1736 0.085 Uiso 1 1 calc R . .
N104 N 1.3913(6) 0.2201(4) 0.1422(7) 0.065(5) Uani 1 1 d G . .
C123 C 1.3575(4) 0.2381(5) 0.0802(7) 0.069(6) Uani 1 1 d G . .
H12F H 1.3221 0.2232 0.0590 0.082 Uiso 1 1 calc R . .
C124 C 1.3765(5) 0.2783(5) 0.0500(5) 0.057(6) Uani 1 1 d G . .
H12G H 1.3539 0.2903 0.0086 0.069 Uiso 1 1 calc R . .
C125 C 1.4294(6) 0.3005(4) 0.0818(6) 0.048(5) Uani 1 1 d G . .
C126 C 1.4632(4) 0.2825(5) 0.1437(6) 0.068(6) Uani 1 1 d G . .
H12H H 1.4986 0.2974 0.1650 0.082 Uiso 1 1 calc R . .
C127 C 1.4442(6) 0.2423(5) 0.1739(5) 0.070(6) Uani 1 1 d G . .
H12I H 1.4668 0.2303 0.2154 0.084 Uiso 1 1 calc R . .
C128 C 1.4492(7) 0.3457(4) 0.0530(7) 0.052(5) Uani 1 1 d G . .
C129 C 1.4091(4) 0.3767(6) 0.0085(7) 0.067(6) Uani 1 1 d G . .
H12J H 1.3705 0.3684 -0.0042 0.080 Uiso 1 1 calc R . .
C130 C 1.4267(6) 0.4203(5) -0.0168(5) 0.061(6) Uani 1 1 d G . .
H13B H 1.3999 0.4411 -0.0465 0.074 Uiso 1 1 calc R . .
N105 N 1.4845(7) 0.4328(4) 0.0023(6) 0.061(5) Uani 1 1 d G . .
C131 C 1.5246(5) 0.4017(6) 0.0467(7) 0.062(6) Uani 1 1 d G . .
H13C H 1.5632 0.4100 0.0594 0.074 Uiso 1 1 calc R . .
C132 C 1.5070(6) 0.3581(5) 0.0720(6) 0.063(6) Uani 1 1 d G . .
H13D H 1.5338 0.3374 0.1018 0.076 Uiso 1 1 calc R . .
C133 C 1.5028(9) 0.4790(6) -0.0212(9) 0.068(6) Uani 1 1 d . . .
H13E H 1.4794 0.4855 -0.0671 0.081 Uiso 1 1 calc R . .
H13F H 1.5423 0.4758 -0.0199 0.081 Uiso 1 1 calc R . .
O101 O 1.5260(8) -0.5397(6) 0.1739(7) 0.082(5) Uani 1 1 d . . .
O102 O 1.6205(7) -0.5104(6) 0.1250(7) 0.093(5) Uani 1 1 d . . .
O103 O 1.3487(10) -0.4843(11) -0.0141(12) 0.187(11) Uani 1 1 d . . .
O104 O 1.4169(8) -0.5289(7) 0.1137(8) 0.099(6) Uani 1 1 d . . .
C134 C 1.4286(12) -0.5648(7) 0.1632(8) 0.110(11) Uani 1 1 d G . .
C135 C 1.3939(7) -0.5968(9) 0.1861(12) 0.130(14) Uani 1 1 d G . .
H13G H 1.3544 -0.5956 0.1666 0.156 Uiso 1 1 calc R . .
C136 C 1.4183(11) -0.6304(7) 0.2383(12) 0.132(14) Uani 1 1 d G . .
H13H H 1.3951 -0.6517 0.2536 0.159 Uiso 1 1 calc R . .
C137 C 1.4774(12) -0.6321(7) 0.2675(8) 0.149(16) Uani 1 1 d G . .
H13I H 1.4937 -0.6546 0.3024 0.179 Uiso 1 1 calc R . .
C138 C 1.5121(7) -0.6002(9) 0.2446(11) 0.18(2) Uani 1 1 d G . .
H13J H 1.5516 -0.6013 0.2641 0.219 Uiso 1 1 calc R . .
C139 C 1.4876(11) -0.5666(8) 0.1924(11) 0.103(10) Uani 1 1 d G . .
C140 C 1.5839(12) -0.5402(10) 0.2132(11) 0.099(8) Uani 1 1 d . . .
H14B H 1.6006 -0.5731 0.2095 0.119 Uiso 1 1 calc R . .
H14C H 1.5873 -0.5347 0.2598 0.119 Uiso 1 1 calc R . .
C141 C 1.6149(11) -0.4998(9) 0.1903(12) 0.100(8) Uani 1 1 d . . .
H14D H 1.5948 -0.4678 0.1883 0.120 Uiso 1 1 calc R . .
H14E H 1.6528 -0.4960 0.2226 0.120 Uiso 1 1 calc R . .
C142 C 1.6719(11) -0.5326(9) 0.1253(14) 0.114(10) Uani 1 1 d . . .
H14F H 1.6780 -0.5636 0.1517 0.137 Uiso 1 1 calc R . .
H14G H 1.7031 -0.5094 0.1466 0.137 Uiso 1 1 calc R . .
C143 C 1.6730(17) -0.5452(12) 0.0546(18) 0.160(17) Uani 1 1 d . . .
H14H H 1.7126 -0.5489 0.0562 0.192 Uiso 1 1 calc R . .
H14I H 1.6544 -0.5778 0.0414 0.192 Uiso 1 1 calc R . .
C144 C 1.3494(12) -0.4676(16) 0.0527(16) 0.153(15) Uani 1 1 d . . .
H14J H 1.3128 -0.4530 0.0508 0.183 Uiso 1 1 calc R . .
H14K H 1.3791 -0.4424 0.0705 0.183 Uiso 1 1 calc R . .
C145 C 1.3610(17) -0.5141(13) 0.0944(19) 0.150(14) Uani 1 1 d . . .
H14L H 1.3501 -0.5081 0.1340 0.180 Uiso 1 1 calc R . .
H14M H 1.3374 -0.5416 0.0695 0.180 Uiso 1 1 calc R . .
S1 S 1.1877(2) -0.9944(2) 0.1202(3) 0.0646(16) Uani 1 1 d DU . .
O5 O 1.1280(4) -0.9864(4) 0.0815(5) 0.061(3) Uani 1 1 d DU . .
O6 O 1.2168(5) -0.9504(4) 0.1566(6) 0.071(4) Uani 1 1 d DU . .
O7 O 1.2203(5) -1.0219(5) 0.0844(7) 0.094(4) Uani 1 1 d DU . .
C46 C 1.1837(7) -1.0373(6) 0.1848(8) 0.103(6) Uani 1 1 d DU . .
F1 F 1.1569(6) -1.0796(5) 0.1564(7) 0.145(6) Uani 1 1 d DU . .
F2 F 1.1576(6) -1.0180(6) 0.2244(7) 0.153(5) Uani 1 1 d DU . .
F3 F 1.2366(6) -1.0504(5) 0.2205(7) 0.153(6) Uani 1 1 d DU . .
S2 S 1.5165(4) -0.3446(3) 0.1454(4) 0.134(3) Uani 1 1 d DU . .
O8 O 1.4812(9) -0.3459(7) 0.0746(7) 0.206(10) Uani 1 1 d DU . .
O9 O 1.5702(6) -0.3732(6) 0.1635(7) 0.125(6) Uani 1 1 d DU . .
O10 O 1.5196(7) -0.2940(5) 0.1758(6) 0.118(5) Uani 1 1 d DU . .
C47 C 1.4714(8) -0.3780(7) 0.1862(10) 0.152(7) Uani 1 1 d DU . .
F4 F 1.4693(7) -0.4289(7) 0.1734(11) 0.235(8) Uani 1 1 d DU . .
F5 F 1.4164(7) -0.3634(7) 0.1694(9) 0.203(7) Uani 1 1 d DU . .
F6 F 1.4919(7) -0.3744(7) 0.2537(8) 0.202(7) Uani 1 1 d DU . .
S3 S 0.9904(3) -1.2071(2) -0.4346(3) 0.0762(17) Uani 1 1 d DU . .
O11 O 0.9660(6) -1.2428(4) -0.3986(6) 0.088(4) Uani 1 1 d DU . .
O12 O 0.9799(6) -1.2196(4) -0.5040(5) 0.089(4) Uani 1 1 d DU . .
O13 O 0.9809(7) -1.1544(4) -0.4228(6) 0.116(5) Uani 1 1 d DU . .
C48 C 1.0647(8) -1.2130(7) -0.3977(8) 0.122(6) Uani 1 1 d DU . .
F7 F 1.0828(7) -1.2607(6) -0.4026(7) 0.176(6) Uani 1 1 d DU . .
F8 F 1.0785(7) -1.2026(6) -0.3317(7) 0.169(6) Uani 1 1 d DU . .
F9 F 1.0938(8) -1.1811(7) -0.4240(9) 0.227(8) Uani 1 1 d DU . .
S4 S 1.1754(4) -0.3406(3) -0.1124(5) 0.140(3) Uani 1 1 d DU . .
O14 O 1.1589(8) -0.3917(6) -0.1071(12) 0.212(10) Uani 1 1 d DU . .
O15 O 1.1350(7) -0.3018(6) -0.1096(10) 0.161(7) Uani 1 1 d DU . .
C49 C 1.1646(9) -0.3340(7) -0.2010(10) 0.179(8) Uani 1 1 d DU . .
F10 F 1.2023(9) -0.3670(8) -0.2115(11) 0.286(11) Uani 1 1 d DU . .
F11 F 1.1783(10) -0.2882(7) -0.2180(11) 0.283(11) Uani 1 1 d DU . .
F12 F 1.1126(9) -0.3458(8) -0.2426(10) 0.235(8) Uani 1 1 d DU . .
S5 S 1.2366(3) -0.7732(2) -0.1278(3) 0.0836(19) Uani 1 1 d DU . .
O16 O 1.2342(6) -0.3284(7) -0.0798(10) 0.184(8) Uani 1 1 d DU . .
O17 O 1.1797(5) -0.7928(6) -0.1355(6) 0.099(5) Uani 1 1 d DU . .
O18 O 1.2787(5) -0.7818(5) -0.0648(6) 0.092(4) Uani 1 1 d DU . .
O19 O 1.2348(6) -0.7225(5) -0.1541(7) 0.115(5) Uani 1 1 d DU . .
C50 C 1.2586(7) -0.8100(7) -0.1867(8) 0.112(6) Uani 1 1 d DU . .
F13 F 1.3089(6) -0.7959(7) -0.1892(7) 0.188(7) Uani 1 1 d DU . .
F14 F 1.2615(7) -0.8586(6) -0.1731(7) 0.171(6) Uani 1 1 d DU . .
F15 F 1.2232(6) -0.8045(6) -0.2468(7) 0.153(6) Uani 1 1 d DU . .
S6 S 1.3858(4) -0.0549(3) -0.1213(4) 0.122(3) Uani 1 1 d DU . .
O20 O 1.3412(7) -0.0850(6) -0.1099(10) 0.156(7) Uani 1 1 d DU . .
O21 O 1.4336(8) -0.0835(7) -0.1225(13) 0.216(9) Uani 1 1 d DU . .
O22 O 1.3961(9) -0.0084(6) -0.0870(11) 0.206(9) Uani 1 1 d DU . .
C51 C 1.3527(10) -0.0406(9) -0.2068(10) 0.265(13) Uani 1 1 d DU . .
F16 F 1.3057(11) -0.0128(12) -0.2144(11) 0.356(15) Uani 1 1 d DU . .
F17 F 1.3395(14) -0.0805(12) -0.2480(14) 0.406(17) Uani 1 1 d DU . .
F18 F 1.3921(13) -0.0125(11) -0.2224(14) 0.368(15) Uani 1 1 d DU . .
S7 S 1.3686(5) -0.2954(5) -0.2553(5) 0.182(4) Uani 1 1 d DU . .
O23 O 1.3663(13) -0.3252(9) -0.2017(11) 0.286(13) Uani 1 1 d DU . .
O24 O 1.4082(10) -0.2556(8) -0.2395(13) 0.271(12) Uani 1 1 d DU . .
O25 O 1.3671(8) -0.3224(8) -0.3132(9) 0.194(9) Uani 1 1 d DU . .
C52 C 1.3056(10) -0.2582(8) -0.2796(11) 0.236(12) Uani 1 1 d DU . .
F19 F 1.2988(11) -0.2253(11) -0.3296(12) 0.341(13) Uani 1 1 d DU . .
F20 F 1.2627(9) -0.2920(11) -0.2965(12) 0.347(14) Uani 1 1 d DU . .
F21 F 1.3026(10) -0.2332(10) -0.2263(11) 0.320(13) Uani 1 1 d DU . .
O5W O 1.4539(10) -0.1873(9) -0.1359(12) 0.229(11) Uani 1 1 d . . .
H5WA H 1.4286 -0.2049 -0.1642 0.343 Uiso 1 1 d R . .
H5WB H 1.4446 -0.1564 -0.1332 0.343 Uiso 1 1 d R . .
O6W O 1.3409(6) -0.3304(5) -0.0907(8) 0.116(6) Uani 1 1 d . . .
H6WA H 1.3222 -0.3267 -0.0636 0.174 Uiso 1 1 d R . .
H6WB H 1.3183 -0.3339 -0.1304 0.174 Uiso 1 1 d R . .
O1S O 1.2800(8) -0.8940(9) 0.4186(10) 0.148(9) Uani 1 1 d . . .
O2S O 1.2057(8) -0.8949(6) 0.3412(9) 0.121(7) Uani 1 1 d . . .
N1S N 1.2568(9) -0.8915(8) 0.3599(13) 0.090(7) Uani 1 1 d . . .
C1S C 1.2873(10) -0.8811(9) 0.3150(11) 0.106(9) Uani 1 1 d . . .
H1SA H 1.2614 -0.8815 0.2701 0.159 Uiso 1 1 calc R . .
H1SB H 1.3162 -0.9065 0.3198 0.159 Uiso 1 1 calc R . .
H1SC H 1.3049 -0.8482 0.3247 0.159 Uiso 1 1 calc R . .
O3S O 1.2024(9) -0.8730(9) 0.5818(14) 0.198(12) Uani 1 1 d . . .
O4S O 1.2750(10) -0.8456(12) 0.5628(16) 0.194(13) Uani 1 1 d . . .
N2S N 1.2284(14) -0.8494(11) 0.5484(14) 0.137(11) Uani 1 1 d . . .
C2S C 1.1885(10) -0.8169(8) 0.4976(11) 0.109(9) Uani 1 1 d . . .
H2SA H 1.2081 -0.8020 0.4695 0.163 Uiso 1 1 calc R . .
H2SB H 1.1742 -0.7905 0.5193 0.163 Uiso 1 1 calc R . .
H2SC H 1.1571 -0.8372 0.4708 0.163 Uiso 1 1 calc R . .
O5S O 1.1645(12) -1.1018(10) -0.2025(14) 0.199(13) Uani 1 1 d . . .
O6S O 1.1594(14) -1.1261(11) -0.1191(14) 0.247(16) Uani 1 1 d . . .
N3S N 1.1751(12) -1.1321(12) -0.1626(15) 0.139(11) Uani 1 1 d . . .
C3S C 1.2150(15) -1.1710(14) -0.1649(18) 0.24(2) Uani 1 1 d . . .
H3SA H 1.2244 -1.1678 -0.2055 0.359 Uiso 1 1 calc R . .
H3SB H 1.1983 -1.2038 -0.1636 0.359 Uiso 1 1 calc R . .
H3SC H 1.2491 -1.1674 -0.1273 0.359 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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
F33 Zn1 O1W 113.0(5) . . ?
F33 Zn1 N2 132.5(4) . . ?
O1W Zn1 N2 114.4(4) . . ?
F33 Zn1 N3 96.8(5) . . ?
O1W Zn1 N3 97.6(4) . . ?
N2 Zn1 N3 77.8(6) . . ?
F33 Zn1 N1 99.2(5) . . ?
O1W Zn1 N1 95.8(4) . . ?
N2 Zn1 N1 75.4(5) . . ?
N3 Zn1 N1 153.1(5) . . ?
Zn1 O1W H1WA 109.2 . . ?
Zn1 O1W H1WB 108.9 . . ?
H1WA O1W H1WB 109.5 . . ?
F32 B1 F30 113(2) . . ?
F32 B1 F31 110(2) . . ?
F30 B1 F31 112(2) . . ?
F32 B1 F33 110.5(19) . . ?
F30 B1 F33 106(2) . . ?
F31 B1 F33 104.5(18) . . ?
B1 F33 Zn1 122.7(12) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn1 124.7(8) . . ?
C5 N1 Zn1 115.0(8) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 124.0(11) . . ?
N1 C5 C6 116.0(11) . . ?
C6 N2 C10 120.0 . . ?
C6 N2 Zn1 122.1(8) . . ?
C10 N2 Zn1 117.5(8) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 C5 129.6(12) . . ?
N2 C6 C5 110.3(11) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C16 121.4(12) . . ?
C7 C8 C16 118.5(12) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 C11 124.8(11) . . ?
N2 C10 C11 115.2(11) . . ?
C12 C11 N3 120.0 . . ?
C12 C11 C10 124.7(12) . . ?
N3 C11 C10 115.3(12) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 N3 120.0 . . ?
C14 C15 H15A 120.0 . . ?
N3 C15 H15A 120.0 . . ?
C15 N3 C11 120.0 . . ?
C15 N3 Zn1 125.9(9) . . ?
C11 N3 Zn1 113.8(9) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C8 120.7(12) . . ?
C21 C16 C8 119.2(12) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C22 120.0(12) . . ?
C18 C19 C22 119.9(12) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
N4 C22 C19 107.7(12) . . ?
N4 C22 H22A 110.2 . . ?
C19 C22 H22A 110.2 . . ?
N4 C22 H22B 110.2 . . ?
C19 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C23 N4 C27 120.0 . . ?
C23 N4 C22 121.2(12) . . ?
C27 N4 C22 118.6(12) . . ?
N4 C23 C24 120.0 . . ?
N4 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C28 114.7(12) . . ?
C26 C25 C28 125.2(12) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 N4 120.0 . . ?
C26 C27 H27A 120.0 . . ?
N4 C27 H27A 120.0 . . ?
C29 C28 C32 120.0 . . ?
C29 C28 C25 123.9(12) . . ?
C32 C28 C25 116.1(12) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 N5 120.0 . . ?
C29 C30 H30A 120.0 . . ?
N5 C30 H30A 120.0 . . ?
C31 N5 C30 120.0 . . ?
C31 N5 C33 122.1(12) . . ?
C30 N5 C33 117.9(12) . . ?
N5 C31 C32 120.0 . . ?
N5 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C28 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C28 C32 H32A 120.0 . . ?
N5 C33 C33 108.4(15) . 3_725 ?
N5 C33 H33A 110.0 . . ?
C33 C33 H33A 110.0 3_725 . ?
N5 C33 H33B 110.0 . . ?
C33 C33 H33B 110.0 3_725 . ?
H33A C33 H33B 108.4 . . ?
C39 O1 C40 115.4(15) . . ?
C42 O2 C41 111.8(16) . 3_745 ?
C44 O3 C43 115.0(14) . . ?
C34 O4 C45 115.9(15) . . ?
O4 C34 C35 124.6(16) . . ?
O4 C34 C39 115.4(16) . . ?
C35 C34 C39 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
O1 C39 C38 123.1(15) . . ?
O1 C39 C34 116.9(15) . . ?
C38 C39 C34 120.0 . . ?
O1 C40 C41 108.4(19) . . ?
O1 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O1 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O2 C41 C40 113.8(17) 3_745 . ?
O2 C41 H41A 108.8 3_745 . ?
C40 C41 H41A 108.8 . . ?
O2 C41 H41B 108.8 3_745 . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
O2 C42 C43 105.9(18) . . ?
O2 C42 H42A 110.6 . . ?
C43 C42 H42A 110.6 . . ?
O2 C42 H42B 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
O3 C43 C42 108.2(16) . . ?
O3 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
O3 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
O3 C44 C45 115.0(16) . . ?
O3 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
O3 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
O4 C45 C44 107.1(16) . . ?
O4 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O4 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
O3W Zn2 O2W 84.7(6) . . ?
O3W Zn2 N102 175.1(6) . . ?
O2W Zn2 N102 98.9(5) . . ?
O3W Zn2 O4W 85.4(6) . . ?
O2W Zn2 O4W 169.2(6) . . ?
N102 Zn2 O4W 91.2(5) . . ?
O3W Zn2 N101 108.8(6) . . ?
O2W Zn2 N101 89.4(6) . . ?
N102 Zn2 N101 74.6(7) . . ?
O4W Zn2 N101 89.7(5) . . ?
O3W Zn2 N103 100.7(7) . . ?
O2W Zn2 N103 96.4(6) . . ?
N102 Zn2 N103 75.8(7) . . ?
O4W Zn2 N103 89.6(6) . . ?
N101 Zn2 N103 150.3(7) . . ?
Zn2 O2W H2WA 109.2 . . ?
Zn2 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
Zn2 O4W H4WA 108.8 . . ?
Zn2 O4W H4WB 109.0 . . ?
H4WA O4W H4WB 109.5 . . ?
Zn2 O3W H3WA 109.3 . . ?
Zn2 O3W H3WB 108.8 . . ?
H3WA O3W H3WB 109.5 . . ?
C101 N101 C105 120.0 . . ?
C101 N101 Zn2 123.1(10) . . ?
C105 N101 Zn2 116.7(10) . . ?
C102 C101 N101 120.0 . . ?
C102 C101 H10A 120.0 . . ?
N101 C101 H10A 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H10D 120.0 . . ?
C103 C104 H10D 120.0 . . ?
C104 C105 N101 120.0 . . ?
C104 C105 C106 123.7(14) . . ?
N101 C105 C106 116.2(14) . . ?
C106 N102 C110 120.0 . . ?
C106 N102 Zn2 120.8(10) . . ?
C110 N102 Zn2 119.0(10) . . ?
C107 C106 N102 120.0 . . ?
C107 C106 C105 128.6(14) . . ?
N102 C106 C105 111.4(14) . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H10E 120.0 . . ?
C108 C107 H10E 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 C116 122.0(13) . . ?
C107 C108 C116 117.9(13) . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H10F 120.0 . . ?
C110 C109 H10F 120.0 . . ?
C109 C110 N102 120.0 . . ?
C109 C110 C111 126.7(15) . . ?
N102 C110 C111 113.3(15) . . ?
C112 C111 N103 120.0 . . ?
C112 C111 C110 123.0(16) . . ?
N103 C111 C110 116.9(16) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H11A 120.0 . . ?
C111 C112 H11A 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H11B 120.0 . . ?
C114 C113 H11B 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H11C 120.0 . . ?
C113 C114 H11C 120.0 . . ?
N103 C115 C114 120.0 . . ?
N103 C115 H11D 120.0 . . ?
C114 C115 H11D 120.0 . . ?
C115 N103 C111 120.0 . . ?
C115 N103 Zn2 124.6(12) . . ?
C111 N103 Zn2 114.9(12) . . ?
C117 C116 C121 120.0 . . ?
C117 C116 C108 120.3(13) . . ?
C121 C116 C108 119.7(13) . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H11E 120.0 . . ?
C118 C117 H11E 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H11F 120.0 . . ?
C117 C118 H11F 120.0 . . ?
C118 C119 C120 120.0 . . ?
C118 C119 C122 114.3(13) . . ?
C120 C119 C122 125.3(13) . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H12B 120.0 . . ?
C119 C120 H12B 120.0 . . ?
C120 C121 C116 120.0 . . ?
C120 C121 H12C 120.0 . . ?
C116 C121 H12C 120.0 . . ?
C119 C122 N104 111.7(14) . . ?
C119 C122 H12D 109.3 . . ?
N104 C122 H12D 109.3 . . ?
C119 C122 H12E 109.3 . . ?
N104 C122 H12E 109.3 . . ?
H12D C122 H12E 107.9 . . ?
C123 N104 C127 120.0 . . ?
C123 N104 C122 121.2(13) . . ?
C127 N104 C122 118.8(13) . . ?
C124 C123 N104 120.0 . . ?
C124 C123 H12F 120.0 . . ?
N104 C123 H12F 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H12G 120.0 . . ?
C125 C124 H12G 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 C128 118.6(12) . . ?
C124 C125 C128 121.3(12) . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H12H 120.0 . . ?
C127 C126 H12H 120.0 . . ?
C126 C127 N104 120.0 . . ?
C126 C127 H12I 120.0 . . ?
N104 C127 H12I 120.0 . . ?
C129 C128 C132 120.0 . . ?
C129 C128 C125 119.3(13) . . ?
C132 C128 C125 120.7(13) . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H12J 120.0 . . ?
C130 C129 H12J 120.0 . . ?
N105 C130 C129 120.0 . . ?
N105 C130 H13B 120.0 . . ?
C129 C130 H13B 120.0 . . ?
C130 N105 C131 120.0 . . ?
C130 N105 C133 120.3(15) . . ?
C131 N105 C133 119.6(15) . . ?
C132 C131 N105 120.0 . . ?
C132 C131 H13C 120.0 . . ?
N105 C131 H13C 120.0 . . ?
C131 C132 C128 120.0 . . ?
C131 C132 H13D 120.0 . . ?
C128 C132 H13D 120.0 . . ?
N105 C133 C133 109.1(18) . 3_865 ?
N105 C133 H13E 109.9 . . ?
C133 C133 H13E 109.9 3_865 . ?
N105 C133 H13F 109.9 . . ?
C133 C133 H13F 109.9 3_865 . ?
H13E C133 H13F 108.3 . . ?
C139 O101 C140 120(2) . . ?
C142 O102 C141 116(2) . . ?
C143 O103 C144 112(3) 3_845 . ?
C145 O104 C134 112(2) . . ?
O104 C134 C135 133(2) . . ?
O104 C134 C139 107(2) . . ?
C135 C134 C139 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H13G 120.0 . . ?
C134 C135 H13G 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H13H 120.0 . . ?
C135 C136 H13H 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 H13I 120.0 . . ?
C138 C137 H13I 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H13J 120.0 . . ?
C139 C138 H13J 120.0 . . ?
O101 C139 C138 114(2) . . ?
O101 C139 C134 126(2) . . ?
C138 C139 C134 120.0 . . ?
O101 C140 C141 110(2) . . ?
O101 C140 H14B 109.8 . . ?
C141 C140 H14B 109.8 . . ?
O101 C140 H14C 109.8 . . ?
C141 C140 H14C 109.8 . . ?
H14B C140 H14C 108.2 . . ?
O102 C141 C140 112.7(19) . . ?
O102 C141 H14D 109.0 . . ?
C140 C141 H14D 109.0 . . ?
O102 C141 H14E 109.0 . . ?
C140 C141 H14E 109.0 . . ?
H14D C141 H14E 107.8 . . ?
O102 C142 C143 113(2) . . ?
O102 C142 H14F 109.1 . . ?
C143 C142 H14F 109.1 . . ?
O102 C142 H14G 109.1 . . ?
C143 C142 H14G 109.1 . . ?
H14F C142 H14G 107.8 . . ?
O103 C143 C142 115(3) 3_845 . ?
O103 C143 H14H 108.5 3_845 . ?
C142 C143 H14H 108.5 . . ?
O103 C143 H14I 108.5 3_845 . ?
C142 C143 H14I 108.5 . . ?
H14H C143 H14I 107.5 . . ?
O103 C144 C145 105(3) . . ?
O103 C144 H14J 110.7 . . ?
C145 C144 H14J 110.7 . . ?
O103 C144 H14K 110.7 . . ?
C145 C144 H14K 110.7 . . ?
H14J C144 H14K 108.8 . . ?
O104 C145 C144 114(3) . . ?
O104 C145 H14L 108.9 . . ?
C144 C145 H14L 108.9 . . ?
O104 C145 H14M 108.9 . . ?
C144 C145 H14M 108.9 . . ?
H14L C145 H14M 107.7 . . ?
O6 S1 O5 115.2(7) . . ?
O6 S1 O7 114.1(7) . . ?
O5 S1 O7 114.0(7) . . ?
O6 S1 C46 103.7(8) . . ?
O5 S1 C46 103.1(7) . . ?
O7 S1 C46 104.8(9) . . ?
F2 C46 F3 109.4(13) . . ?
F2 C46 F1 109.7(13) . . ?
F3 C46 F1 107.3(12) . . ?
F2 C46 S1 113.4(13) . . ?
F3 C46 S1 108.1(12) . . ?
F1 C46 S1 108.7(12) . . ?
O9 S2 O10 115.8(9) . . ?
O9 S2 O8 116.5(8) . . ?
O10 S2 O8 113.4(8) . . ?
O9 S2 C47 105.3(10) . . ?
O10 S2 C47 100.6(10) . . ?
O8 S2 C47 102.4(13) . . ?
F5 C47 F6 105.4(15) . . ?
F5 C47 F4 104.8(15) . . ?
F6 C47 F4 104.8(16) . . ?
F5 C47 S2 116.9(17) . . ?
F6 C47 S2 112.4(15) . . ?
F4 C47 S2 111.5(17) . . ?
O13 S3 O12 114.2(7) . . ?
O13 S3 O11 114.3(8) . . ?
O12 S3 O11 114.5(7) . . ?
O13 S3 C48 102.4(10) . . ?
O12 S3 C48 104.8(9) . . ?
O11 S3 C48 105.0(9) . . ?
F9 C48 F7 108.6(14) . . ?
F9 C48 F8 108.0(14) . . ?
F7 C48 F8 106.7(14) . . ?
F9 C48 S3 112.5(15) . . ?
F7 C48 S3 111.9(14) . . ?
F8 C48 S3 108.8(13) . . ?
O14 S4 O16 116.6(10) . . ?
O14 S4 O15 116.6(10) . . ?
O16 S4 O15 115.4(9) . . ?
O14 S4 C49 102.8(13) . . ?
O16 S4 C49 105.5(12) . . ?
O15 S4 C49 95.8(12) . . ?
F11 C49 F12 107.8(15) . . ?
F11 C49 F10 106.9(16) . . ?
F12 C49 F10 108.3(15) . . ?
F11 C49 S4 113.4(17) . . ?
F12 C49 S4 116.7(18) . . ?
F10 C49 S4 103.2(16) . . ?
O18 S5 O19 115.5(8) . . ?
O18 S5 O17 116.1(7) . . ?
O19 S5 O17 112.1(8) . . ?
O18 S5 C50 105.7(9) . . ?
O19 S5 C50 102.3(9) . . ?
O17 S5 C50 103.1(9) . . ?
F15 C50 F14 107.3(14) . . ?
F15 C50 F13 106.2(13) . . ?
F14 C50 F13 107.4(14) . . ?
F15 C50 S5 111.0(13) . . ?
F14 C50 S5 112.6(13) . . ?
F13 C50 S5 112.0(14) . . ?
O22 S6 O21 117.3(11) . . ?
O22 S6 O20 114.7(10) . . ?
O21 S6 O20 113.6(10) . . ?
O22 S6 C51 106.9(13) . . ?
O21 S6 C51 102.3(15) . . ?
O20 S6 C51 99.2(13) . . ?
F16 C51 F17 109.2(16) . . ?
F16 C51 F18 109.9(17) . . ?
F17 C51 F18 108.4(16) . . ?
F16 C51 S6 109.9(18) . . ?
F17 C51 S6 116(2) . . ?
F18 C51 S6 103.5(18) . . ?
O23 S7 O24 115.8(12) . . ?
O23 S7 O25 115.2(12) . . ?
O24 S7 O25 114.1(11) . . ?
O23 S7 C52 106.7(17) . . ?
O24 S7 C52 98.0(16) . . ?
O25 S7 C52 104.5(14) . . ?
F21 C52 F19 108.9(16) . . ?
F21 C52 F20 107.6(17) . . ?
F19 C52 F20 109.2(16) . . ?
F21 C52 S7 108.0(18) . . ?
F19 C52 S7 118(2) . . ?
F20 C52 S7 104.9(18) . . ?
H5WA O5W H5WB 114.4 . . ?
H6WA O6W H6WB 110.4 . . ?
O1S N1S O2S 117(3) . . ?
O1S N1S C1S 122(2) . . ?
O2S N1S C1S 121(3) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O4S N2S O3S 125(4) . . ?
O4S N2S C2S 123(3) . . ?
O3S N2S C2S 111(3) . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O6S N3S O5S 117(3) . . ?
O6S N3S C3S 124(4) . . ?
O5S N3S C3S 118(3) . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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 F33 1.959(11) . ?
Zn1 O1W 2.015(10) . ?
Zn1 N2 2.032(9) . ?
Zn1 N3 2.139(10) . ?
Zn1 N1 2.149(9) . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8502 . ?
B1 F32 1.34(3) . ?
B1 F30 1.36(2) . ?
B1 F31 1.41(2) . ?
B1 F33 1.54(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 C6 1.455(12) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 C16 1.449(12) . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.430(13) . ?
C11 C12 1.3900 . ?
C11 N3 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 N3 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 C22 1.515(19) . ?
C20 C21 1.3900 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 N4 1.497(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N4 C23 1.3900 . ?
N4 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 C28 1.445(11) . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.3900 . ?
C28 C32 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 N5 1.3900 . ?
C30 H30A 0.9300 . ?
N5 C31 1.3900 . ?
N5 C33 1.478(17) . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C33 1.55(3) 3_725 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
O1 C39 1.380(16) . ?
O1 C40 1.41(2) . ?
O2 C42 1.41(2) . ?
O2 C41 1.47(2) 3_745 ?
O3 C44 1.413(18) . ?
O3 C43 1.460(19) . ?
O4 C34 1.340(15) . ?
O4 C45 1.412(19) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C40 C41 1.50(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O2 1.47(2) 3_745 ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.52(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
Zn2 O3W 2.058(13) . ?
Zn2 O2W 2.066(16) . ?
Zn2 N102 2.084(11) . ?
Zn2 O4W 2.118(16) . ?
Zn2 N101 2.128(11) . ?
Zn2 N103 2.145(12) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8499 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8503 . ?
N101 C101 1.3900 . ?
N101 C105 1.3900 . ?
C101 C102 1.3900 . ?
C101 H10A 0.9300 . ?
C102 C103 1.3900 . ?
C102 H10B 0.9300 . ?
C103 C104 1.3900 . ?
C103 H10C 0.9300 . ?
C104 C105 1.3900 . ?
C104 H10D 0.9300 . ?
C105 C106 1.429(15) . ?
N102 C106 1.3900 . ?
N102 C110 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C107 H10E 0.9300 . ?
C108 C109 1.3900 . ?
C108 C116 1.477(14) . ?
C109 C110 1.3900 . ?
C109 H10F 0.9300 . ?
C110 C111 1.418(15) . ?
C111 C112 1.3900 . ?
C111 N103 1.3900 . ?
C112 C113 1.3900 . ?
C112 H11A 0.9300 . ?
C113 C114 1.3900 . ?
C113 H11B 0.9300 . ?
C114 C115 1.3900 . ?
C114 H11C 0.9300 . ?
C115 N103 1.3900 . ?
C115 H11D 0.9300 . ?
C116 C117 1.3900 . ?
C116 C121 1.3900 . ?
C117 C118 1.3900 . ?
C117 H11E 0.9300 . ?
C118 C119 1.3900 . ?
C118 H11F 0.9300 . ?
C119 C120 1.3900 . ?
C119 C122 1.47(2) . ?
C120 C121 1.3900 . ?
C120 H12B 0.9300 . ?
C121 H12C 0.9300 . ?
C122 N104 1.485(18) . ?
C122 H12D 0.9700 . ?
C122 H12E 0.9700 . ?
N104 C123 1.3900 . ?
N104 C127 1.3900 . ?
C123 C124 1.3900 . ?
C123 H12F 0.9300 . ?
C124 C125 1.3900 . ?
C124 H12G 0.9300 . ?
C125 C126 1.3900 . ?
C125 C128 1.486(13) . ?
C126 C127 1.3900 . ?
C126 H12H 0.9300 . ?
C127 H12I 0.9300 . ?
C128 C129 1.3900 . ?
C128 C132 1.3900 . ?
C129 C130 1.3900 . ?
C129 H12J 0.9300 . ?
C130 N105 1.3900 . ?
C130 H13B 0.9300 . ?
N105 C131 1.3900 . ?
N105 C133 1.438(18) . ?
C131 C132 1.3900 . ?
C131 H13C 0.9300 . ?
C132 H13D 0.9300 . ?
C133 C133 1.45(3) 3_865 ?
C133 H13E 0.9700 . ?
C133 H13F 0.9700 . ?
O101 C139 1.334(18) . ?
O101 C140 1.41(2) . ?
O102 C142 1.39(3) . ?
O102 C141 1.45(2) . ?
O103 C143 1.15(2) 3_845 ?
O103 C144 1.47(3) . ?
O104 C145 1.36(3) . ?
O104 C134 1.37(2) . ?
C134 C135 1.3900 . ?
C134 C139 1.3900 . ?
C135 C136 1.3900 . ?
C135 H13G 0.9300 . ?
C136 C137 1.3900 . ?
C136 H13H 0.9300 . ?
C137 C138 1.3900 . ?
C137 H13I 0.9300 . ?
C138 C139 1.3900 . ?
C138 H13J 0.9300 . ?
C140 C141 1.48(3) . ?
C140 H14B 0.9700 . ?
C140 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C142 C143 1.54(3) . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C143 O103 1.15(2) 3_845 ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?
C144 C145 1.48(4) . ?
C144 H14J 0.9700 . ?
C144 H14K 0.9700 . ?
C145 H14L 0.9700 . ?
C145 H14M 0.9700 . ?
S1 O6 1.446(10) . ?
S1 O5 1.453(10) . ?
S1 O7 1.459(11) . ?
S1 C46 1.796(16) . ?
C46 F2 1.310(14) . ?
C46 F3 1.326(14) . ?
C46 F1 1.332(14) . ?
S2 O9 1.464(12) . ?
S2 O10 1.465(12) . ?
S2 O8 1.470(12) . ?
S2 C47 1.834(18) . ?
C47 F5 1.343(16) . ?
C47 F6 1.354(16) . ?
C47 F4 1.362(16) . ?
S3 O13 1.439(11) . ?
S3 O12 1.441(10) . ?
S3 O11 1.453(10) . ?
S3 C48 1.755(17) . ?
C48 F9 1.333(14) . ?
C48 F7 1.343(15) . ?
C48 F8 1.351(15) . ?
S4 O14 1.417(14) . ?
S4 O16 1.431(14) . ?
S4 O15 1.441(14) . ?
S4 C49 1.811(18) . ?
C49 F11 1.330(17) . ?
C49 F12 1.339(16) . ?
C49 F10 1.340(17) . ?
S5 O18 1.421(11) . ?
S5 O19 1.436(11) . ?
S5 O17 1.455(11) . ?
S5 C50 1.789(17) . ?
C50 F15 1.299(14) . ?
C50 F14 1.306(14) . ?
C50 F13 1.314(14) . ?
S6 O22 1.401(14) . ?
S6 O21 1.405(14) . ?
S6 O20 1.436(14) . ?
S6 C51 1.766(19) . ?
C51 F16 1.334(18) . ?
C51 F17 1.335(18) . ?
C51 F18 1.343(19) . ?
S7 O23 1.391(17) . ?
S7 O24 1.395(16) . ?
S7 O25 1.403(16) . ?
S7 C52 1.766(19) . ?
C52 F21 1.325(18) . ?
C52 F19 1.334(18) . ?
C52 F20 1.341(18) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8500 . ?
O1S N1S 1.19(2) . ?
O2S N1S 1.197(19) . ?
N1S C1S 1.41(3) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
O3S N2S 1.26(3) . ?
O4S N2S 1.09(3) . ?
N2S C2S 1.48(3) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
O5S N3S 1.13(3) . ?
O6S N3S 1.12(2) . ?
N3S C3S 1.43(3) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
