#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332452
loop_
_publ_author_name
'Schmittel, Michael'
'Kalsani, Venkateshwarlu'
'Mal, Prasenjit'
'Bats, Jan W.'
_publ_section_title
;
 The HETTAP Approach:  Self-Assembly and Metal Ion Sensing of
 Dumbbell-Shaped Molecules and Clip Molecules
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6370
_journal_page_last               6377
_journal_paper_doi               10.1021/ic060403l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C96 H80 N10 Zn2, 4 (C F3 S O3)'
_chemical_formula_sum            'C100 H80 F12 N10 O12 S4 Zn2'
_chemical_formula_weight         2100.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.937(12)
_cell_angle_beta                 94.469(19)
_cell_angle_gamma                105.15(2)
_cell_formula_units_Z            1
_cell_length_a                   11.521(2)
_cell_length_b                   17.185(4)
_cell_length_c                   18.164(4)
_cell_measurement_reflns_used    107
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3074.1(13)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_sigmaI/netI    0.3644
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30425
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         208
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11341
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2382
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.09P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2930
_reflns_number_gt                3736
_reflns_number_total             11341
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic060403lsup1.cif
_cod_data_source_block           kalsani8
_cod_original_cell_volume        3074.0(11)
_cod_database_code               4332452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.74098(10) 0.48050(7) 0.24279(7) 0.0221(4) Uani 1 1 d .
S1 S 0.8242(3) 0.7860(3) 0.6633(2) 0.0677(11) Uani 1 1 d .
S2 S 0.7342(6) 1.2132(4) 0.9046(4) 0.148(2) Uani 1 1 d D
N1 N 0.8020(6) 0.6171(5) 0.3045(4) 0.0114(16) Uani 1 1 d .
N3 N 0.8934(6) 0.5158(5) 0.1900(4) 0.0217(18) Uani 1 1 d .
N2 N 0.6164(7) 0.5122(5) 0.3292(5) 0.027(2) Uani 1 1 d .
N5 N 0.7720(6) 0.3723(5) 0.2511(5) 0.0212(18) Uani 1 1 d .
C45 C 0.8909(9) 0.5095(7) 0.4247(6) 0.030(3) Uani 1 1 d .
N4 N 0.6093(7) 0.3788(6) 0.1466(5) 0.032(2) Uani 1 1 d .
C18 C 0.9367(9) 0.4604(7) 0.1292(6) 0.039(3) Uani 1 1 d .
H18A H 0.8976 0.3968 0.1071 0.047 Uiso 1 1 calc R
C36 C 0.6336(8) 0.5093(7) 0.0779(5) 0.030(3) Uani 1 1 d .
C31 C 0.5477(9) 0.4827(6) 0.1103(6) 0.030(3) Uani 1 1 d .
C14 C 0.9479(9) 0.6040(7) 0.2225(6) 0.034(3) Uani 1 1 d .
C7 C 0.8999(8) 0.6654(6) 0.2910(6) 0.024(2) Uani 1 1 d .
C15 C 1.0514(9) 0.6434(7) 0.1937(6) 0.038(3) Uani 1 1 d .
H15A H 1.0887 0.7071 0.2155 0.045 Uiso 1 1 calc R
O1 O 0.7999(8) 0.6929(6) 0.6248(6) 0.086(3) Uani 1 1 d .
C12 C 0.4445(9) 0.4777(7) 0.3904(6) 0.034(3) Uani 1 1 d .
H12A H 0.3767 0.4343 0.3932 0.041 Uiso 1 1 calc R
C40 C 0.9491(9) 0.4699(7) 0.3656(7) 0.044(3) Uani 1 1 d .
C5 C 0.7934(9) 0.7518(7) 0.4142(6) 0.040(3) Uani 1 1 d .
H5A H 0.7580 0.7817 0.4590 0.048 Uiso 1 1 calc R
C6 C 0.7458(8) 0.6606(6) 0.3660(6) 0.028(2) Uani 1 1 d .
C19 C 0.5984(9) 0.2928(6) 0.1358(6) 0.028(2) Uani 1 1 d .
O2 O 0.9559(8) 0.8393(6) 0.6828(7) 0.109(4) Uani 1 1 d .
C3 C 0.9526(10) 0.9025(8) 0.4509(7) 0.052(3) Uani 1 1 d .
C30 C 0.6929(10) 0.2898(7) 0.1938(5) 0.036(3) Uani 1 1 d .
C9 C 0.6407(9) 0.6007(6) 0.3743(6) 0.026(2) Uani 1 1 d .
C8 C 0.9503(8) 0.7582(6) 0.3365(6) 0.034(3) Uani 1 1 d .
H8A H 1.0214 0.7903 0.3253 0.041 Uiso 1 1 calc R
C32 C 0.4838(9) 0.5363(7) 0.1605(6) 0.036(3) Uani 1 1 d .
C17 C 1.0334(10) 0.4897(8) 0.0973(7) 0.055(3) Uani 1 1 d .
H17A H 1.0594 0.4486 0.0530 0.066 Uiso 1 1 calc R
C1 C 1.0495(12) 1.0514(8) 0.4615(8) 0.075(4) Uani 1 1 d .
H1A H 1.0843 1.0862 0.4349 0.090 Uiso 1 1 calc R
C26 C 0.6940(12) 0.2063(7) 0.1887(7) 0.052(3) Uani 1 1 d .
C20 C 0.5237(10) 0.3854(6) 0.0950(6) 0.039(3) Uani 1 1 d .
C11 C 0.4720(10) 0.5664(9) 0.4358(7) 0.051(3) Uani 1 1 d .
H11A H 0.4208 0.5864 0.4733 0.061 Uiso 1 1 calc R
C33 C 0.5244(10) 0.6282(7) 0.1880(6) 0.041(3) Uani 1 1 d .
H33A H 0.4844 0.6655 0.2241 0.049 Uiso 1 1 calc R
C4 C 0.8975(9) 0.8023(6) 0.3967(7) 0.042(3) Uani 1 1 d .
C29 C 0.8604(9) 0.3734(7) 0.3032(6) 0.037(3) Uani 1 1 d .
C28 C 0.8734(10) 0.2886(8) 0.2987(7) 0.045(3) Uani 1 1 d .
H28A H 0.9400 0.2910 0.3348 0.054 Uiso 1 1 calc R
C48 C 0.7943(10) 0.4807(7) 0.4557(6) 0.053(3) Uani 1 1 d .
H48A H 0.7229 0.4396 0.4100 0.080 Uiso 1 1 calc R
H48B H 0.7739 0.5331 0.4942 0.080 Uiso 1 1 calc R
H48C H 0.8163 0.4486 0.4853 0.080 Uiso 1 1 calc R
C34 C 0.6283(11) 0.6672(7) 0.1616(7) 0.046(3) Uani 1 1 d .
C2 C 1.0022(11) 0.9586(7) 0.4162(7) 0.054(3) Uani 1 1 d .
H2A H 1.0035 0.9315 0.3588 0.065 Uiso 1 1 calc R
C16 C 1.0911(10) 0.5831(8) 0.1337(7) 0.053(3) Uani 1 1 d .
H16A H 1.1616 0.6058 0.1157 0.063 Uiso 1 1 calc R
F3 F 0.8192(11) 0.9010(7) 0.8136(6) 0.167(6) Uani 1 1 d .
C13 C 0.5268(10) 0.4544(7) 0.3374(6) 0.039(3) Uani 1 1 d .
H13A H 0.5156 0.3917 0.3053 0.046 Uiso 1 1 calc R
O3 O 0.7455(9) 0.8187(8) 0.6267(6) 0.105(3) Uani 1 1 d .
C22 C 0.4247(12) 0.2206(8) 0.0280(8) 0.068(4) Uani 1 1 d .
H22A H 0.3650 0.1671 -0.0145 0.081 Uiso 1 1 calc R
C43 C 1.0701(17) 0.6563(12) 0.4583(12) 0.091(6) Uani 1 1 d .
C41 C 1.0596(10) 0.5034(11) 0.3459(8) 0.066(4) Uani 1 1 d .
C39 C 0.6992(10) 0.4650(8) 0.0151(6) 0.058(4) Uani 1 1 d .
H39A H 0.7279 0.4227 0.0286 0.088 Uiso 1 1 calc R
H39B H 0.7699 0.5110 0.0146 0.088 Uiso 1 1 calc R
H39C H 0.6434 0.4316 -0.0398 0.088 Uiso 1 1 calc R
C35 C 0.6785(10) 0.6169(7) 0.1117(6) 0.044(3) Uani 1 1 d .
H35A H 0.7456 0.6438 0.0935 0.053 Uiso 1 1 calc R
C10 C 0.5705(9) 0.6342(8) 0.4337(7) 0.050(3) Uani 1 1 d .
H10A H 0.5881 0.6971 0.4692 0.061 Uiso 1 1 calc R
C21 C 0.4251(12) 0.3084(9) 0.0378(7) 0.068(4) Uani 1 1 d .
H21A H 0.3608 0.3143 0.0066 0.082 Uiso 1 1 calc R
C23 C 0.5122(11) 0.2143(7) 0.0811(7) 0.044(3) Uani 1 1 d .
C25 C 0.6023(13) 0.1259(8) 0.1246(7) 0.059(4) Uani 1 1 d .
H25A H 0.6073 0.0686 0.1163 0.071 Uiso 1 1 calc R
C37 C 0.3760(10) 0.4913(8) 0.1899(7) 0.064(4) Uani 1 1 d .
H37A H 0.3689 0.5360 0.2436 0.096 Uiso 1 1 calc R
H37B H 0.3913 0.4406 0.1960 0.096 Uiso 1 1 calc R
H37C H 0.2993 0.4686 0.1489 0.096 Uiso 1 1 calc R
O5 O 0.7551(10) 1.2520(8) 0.9986(7) 0.166(6) Uani 1 1 d .
O6 O 0.8660(13) 1.2141(10) 0.8833(10) 0.190(6) Uani 1 1 d .
C44 C 0.9668(15) 0.6171(10) 0.4769(8) 0.079(4) Uani 1 1 d .
H44A H 0.9376 0.6538 0.5221 0.095 Uiso 1 1 calc R
F4 F 0.5348(12) 1.0820(7) 0.8791(8) 0.194(6) Uani 1 1 d D
C42 C 1.1176(12) 0.5994(13) 0.3955(11) 0.087(6) Uani 1 1 d .
H42A H 1.1936 0.6267 0.3853 0.104 Uiso 1 1 calc R
C46 C 1.1092(12) 0.4416(11) 0.2766(9) 0.108(6) Uani 1 1 d .
H46A H 1.1672 0.4214 0.3005 0.162 Uiso 1 1 calc R
H46B H 1.1514 0.4752 0.2488 0.162 Uiso 1 1 calc R
H46C H 1.0406 0.3888 0.2362 0.162 Uiso 1 1 calc R
C27 C 0.7893(12) 0.2050(9) 0.2421(8) 0.062(4) Uani 1 1 d .
H27A H 0.7953 0.1498 0.2393 0.074 Uiso 1 1 calc R
C49 C 0.792(2) 0.8073(18) 0.7652(12) 0.122(7) Uani 1 1 d .
F1 F 0.6886(12) 0.7621(7) 0.7634(7) 0.195(7) Uani 1 1 d .
C38 C 0.6747(12) 0.7736(9) 0.1949(8) 0.092(5) Uani 1 1 d .
H38A H 0.7644 0.7972 0.2140 0.139 Uiso 1 1 calc R
H38B H 0.6366 0.8018 0.2412 0.139 Uiso 1 1 calc R
H38C H 0.6516 0.7878 0.1500 0.139 Uiso 1 1 calc R
O4 O 0.6378(15) 1.2213(14) 0.8577(14) 0.306(15) Uani 1 1 d .
C24 C 0.5093(13) 0.1276(9) 0.0755(9) 0.070(4) Uani 1 1 d .
H24A H 0.4445 0.0736 0.0387 0.084 Uiso 1 1 calc R
F2 F 0.8738(13) 0.7876(8) 0.8069(7) 0.165(5) Uani 1 1 d .
F6 F 0.6471(12) 1.0421(8) 0.7950(7) 0.210(6) Uani 1 1 d D
C50 C 0.6687(18) 1.0910(12) 0.8829(12) 0.26(2) Uani 1 1 d D
C47 C 1.1500(15) 0.7502(11) 0.5044(11) 0.132(7) Uani 1 1 d .
H47A H 1.2201 0.7541 0.5415 0.197 Uiso 1 1 calc R
H47B H 1.1037 0.7876 0.5373 0.197 Uiso 1 1 calc R
H47C H 1.1800 0.7722 0.4653 0.197 Uiso 1 1 calc R
F5 F 0.721(3) 1.068(3) 0.921(3) 0.64(4) Uani 1 1 d D
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'
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
N4 Zn N1 139.8(3) . .
N4 Zn N5 80.5(3) . .
N1 Zn N5 139.5(3) . .
N4 Zn N3 105.4(3) . .
N1 Zn N3 77.2(3) . .
N5 Zn N3 98.4(3) . .
N4 Zn N2 95.3(3) . .
N1 Zn N2 76.5(3) . .
N5 Zn N2 101.1(3) . .
N3 Zn N2 153.6(3) . .
O1 S1 O3 115.8(7) . .
O1 S1 O2 114.1(6) . .
O3 S1 O2 112.8(7) . .
O1 S1 C49 102.2(9) . .
O3 S1 C49 107.1(8) . .
O2 S1 C49 103.1(9) . .
O4 S2 O5 122.0(11) . .
O4 S2 O6 125.4(13) . .
O5 S2 O6 105.5(9) . .
O4 S2 C50 101.1(12) . .
O5 S2 C50 95.2(9) . .
O6 S2 C50 99.7(8) . .
C7 N1 C6 119.3(7) . .
C7 N1 Zn 121.4(5) . .
C6 N1 Zn 119.2(5) . .
C14 N3 C18 118.5(8) . .
C14 N3 Zn 112.9(6) . .
C18 N3 Zn 128.6(6) . .
C13 N2 C9 120.9(8) . .
C13 N2 Zn 126.8(7) . .
C9 N2 Zn 112.3(6) . .
C29 N5 C30 117.5(9) . .
C29 N5 Zn 127.9(7) . .
C30 N5 Zn 114.5(6) . .
C40 C45 C48 136.0(11) . .
C40 C45 C44 109.5(10) . .
C48 C45 C44 114.2(10) . .
C20 N4 C19 116.4(8) . .
C20 N4 Zn 127.7(7) . .
C19 N4 Zn 115.7(7) . .
N3 C18 C17 124.5(10) . .
C31 C36 C39 135.4(11) . .
C31 C36 C35 112.4(8) . .
C39 C36 C35 112.1(9) . .
C36 C31 C32 125.8(10) . .
C36 C31 C20 113.3(10) . .
C32 C31 C20 120.8(9) . .
N3 C14 C15 122.1(9) . .
N3 C14 C7 118.2(8) . .
C15 C14 C7 119.7(9) . .
N1 C7 C8 123.1(8) . .
N1 C7 C14 110.3(8) . .
C8 C7 C14 126.5(8) . .
C16 C15 C14 115.7(9) . .
C11 C12 C13 112.9(9) . .
C45 C40 C41 132.2(12) . .
C45 C40 C29 108.7(9) . .
C41 C40 C29 118.4(11) . .
C6 C5 C4 119.2(9) . .
C5 C6 N1 120.1(8) . .
C5 C6 C9 126.0(8) . .
N1 C6 C9 113.8(8) . .
C23 C19 N4 127.6(10) . .
C23 C19 C30 118.3(10) . .
N4 C19 C30 114.1(9) . .
C2 C3 C1 115.6(10) . 2_776
C2 C3 C4 119.7(10) . .
C1 C3 C4 124.6(10) 2_776 .
N5 C30 C26 124.8(10) . .
N5 C30 C19 115.0(9) . .
C26 C30 C19 120.1(10) . .
N2 C9 C10 120.5(9) . .
N2 C9 C6 118.0(8) . .
C10 C9 C6 121.4(9) . .
C4 C8 C7 118.9(8) . .
C33 C32 C31 119.6(9) . .
C33 C32 C37 121.2(9) . .
C31 C32 C37 118.9(10) . .
C18 C17 C16 115.9(10) . .
C2 C1 C3 121.6(10) . 2_776
C30 C26 C27 118.9(11) . .
C30 C26 C25 117.2(12) . .
C27 C26 C25 123.8(12) . .
N4 C20 C21 121.2(10) . .
N4 C20 C31 111.8(8) . .
C21 C20 C31 127.0(11) . .
C12 C11 C10 126.2(10) . .
C32 C33 C34 119.0(9) . .
C8 C4 C5 119.3(9) . .
C8 C4 C3 121.0(9) . .
C5 C4 C3 119.5(9) . .
N5 C29 C28 121.2(10) . .
N5 C29 C40 114.7(9) . .
C28 C29 C40 124.0(9) . .
C27 C28 C29 120.7(10) . .
C35 C34 C33 120.1(10) . .
C35 C34 C38 121.7(11) . .
C33 C34 C38 118.2(10) . .
C1 C2 C3 122.8(10) . .
C15 C16 C17 123.2(10) . .
N2 C13 C12 124.9(9) . .
C23 C22 C21 119.9(11) . .
C44 C43 C42 117.9(15) . .
C44 C43 C47 127(2) . .
C42 C43 C47 114.7(18) . .
C40 C41 C42 113.2(13) . .
C40 C41 C46 121.7(14) . .
C42 C41 C46 125.1(13) . .
C34 C35 C36 122.4(10) . .
C11 C10 C9 114.5(10) . .
C20 C21 C22 118.2(12) . .
C19 C23 C22 116.2(11) . .
C19 C23 C24 123.0(12) . .
C22 C23 C24 120.8(11) . .
C24 C25 C26 123.5(12) . .
C43 C44 C45 122.2(14) . .
C43 C42 C41 124.8(13) . .
C28 C27 C26 116.6(11) . .
F1 C49 F2 106.7(19) . .
F1 C49 F3 113.9(18) . .
F2 C49 F3 102.8(17) . .
F1 C49 S1 114.3(15) . .
F2 C49 S1 109.7(14) . .
F3 C49 S1 108.7(14) . .
C25 C24 C23 117.5(12) . .
F5 C50 F6 117(3) . .
F5 C50 F4 123(2) . .
F6 C50 F4 91.3(15) . .
F5 C50 S2 117(3) . .
F6 C50 S2 103.4(15) . .
F4 C50 S2 100.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N4 2.009(8) .
Zn N1 2.015(7) .
Zn N5 2.045(7) .
Zn N3 2.137(7) .
Zn N2 2.204(7) .
S1 O1 1.385(9) .
S1 O3 1.437(9) .
S1 O2 1.478(9) .
S1 C49 1.817(18) .
S2 O4 1.419(16) .
S2 O5 1.518(12) .
S2 O6 1.594(13) .
S2 C50 1.89(2) .
N1 C7 1.321(10) .
N1 C6 1.374(10) .
N3 C14 1.315(11) .
N3 C18 1.350(11) .
N2 C13 1.299(12) .
N2 C9 1.325(10) .
N5 C29 1.325(11) .
N5 C30 1.363(11) .
C45 C40 1.341(13) .
C45 C48 1.358(13) .
C45 C44 1.622(17) .
N4 C20 1.366(13) .
N4 C19 1.375(11) .
C18 C17 1.374(13) .
C36 C31 1.271(12) .
C36 C39 1.468(12) .
C36 C35 1.598(14) .
C31 C32 1.406(12) .
C31 C20 1.518(13) .
C14 C15 1.458(12) .
C14 C7 1.508(12) .
C7 C8 1.375(12) .
C15 C16 1.358(13) .
C12 C11 1.323(13) .
C12 C13 1.416(13) .
C40 C41 1.395(13) .
C40 C29 1.558(14) .
C5 C6 1.357(12) .
C5 C4 1.428(13) .
C6 C9 1.434(12) .
C19 C23 1.344(13) .
C19 C30 1.481(13) .
C3 C2 1.390(14) .
C3 C1 1.454(15) 2_776
C3 C4 1.496(14) .
C30 C26 1.402(14) .
C9 C10 1.416(13) .
C8 C4 1.336(12) .
C32 C33 1.368(13) .
C32 C37 1.542(14) .
C17 C16 1.390(14) .
C1 C2 1.373(14) .
C1 C3 1.454(15) 2_776
C26 C27 1.419(16) .
C26 C25 1.438(15) .
C20 C21 1.412(14) .
C11 C10 1.414(14) .
C33 C34 1.433(14) .
C29 C28 1.473(14) .
C28 C27 1.389(15) .
C34 C35 1.259(13) .
C34 C38 1.582(16) .
F3 C49 1.40(2) .
C22 C23 1.398(15) .
C22 C21 1.441(16) .
C43 C44 1.349(19) .
C43 C42 1.41(2) .
C43 C47 1.455(19) .
C41 C42 1.434(19) .
C41 C46 1.529(18) .
C23 C24 1.442(15) .
C25 C24 1.355(16) .
F4 C50 1.50(2) .
C49 F1 1.23(2) .
C49 F2 1.361(19) .
F6 C50 1.421(18) .
C50 F5 1.14(3) .
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
N4 Zn N1 C7 -100.9(7) .
N5 Zn N1 C7 85.7(7) .
N3 Zn N1 C7 -2.2(6) .
N2 Zn N1 C7 177.0(7) .
N4 Zn N1 C6 83.7(7) .
N5 Zn N1 C6 -89.7(7) .
N3 Zn N1 C6 -177.5(6) .
N2 Zn N1 C6 1.6(6) .
N4 Zn N3 C14 138.8(6) .
N1 Zn N3 C14 0.2(6) .
N5 Zn N3 C14 -138.8(6) .
N2 Zn N3 C14 -1.6(11) .
N4 Zn N3 C18 -40.3(8) .
N1 Zn N3 C18 -178.9(8) .
N5 Zn N3 C18 42.1(8) .
N2 Zn N3 C18 179.3(7) .
N4 Zn N2 C13 40.8(8) .
N1 Zn N2 C13 -179.1(8) .
N5 Zn N2 C13 -40.6(8) .
N3 Zn N2 C13 -177.3(7) .
N4 Zn N2 C9 -138.4(7) .
N1 Zn N2 C9 1.7(6) .
N5 Zn N2 C9 140.3(6) .
N3 Zn N2 C9 3.6(11) .
N4 Zn N5 C29 176.2(7) .
N1 Zn N5 C29 -8.2(9) .
N3 Zn N5 C29 71.8(7) .
N2 Zn N5 C29 -90.3(7) .
N4 Zn N5 C30 -1.7(6) .
N1 Zn N5 C30 174.0(5) .
N3 Zn N5 C30 -106.0(6) .
N2 Zn N5 C30 91.9(6) .
N1 Zn N4 C20 2.2(10) .
N5 Zn N4 C20 177.9(8) .
N3 Zn N4 C20 -86.0(8) .
N2 Zn N4 C20 77.5(8) .
N1 Zn N4 C19 -172.2(5) .
N5 Zn N4 C19 3.4(6) .
N3 Zn N4 C19 99.5(6) .
N2 Zn N4 C19 -97.0(6) .
C14 N3 C18 C17 -1.3(15) .
Zn N3 C18 C17 177.8(8) .
C39 C36 C31 C32 -168.7(10) .
C35 C36 C31 C32 9.1(13) .
C39 C36 C31 C20 15.5(16) .
C35 C36 C31 C20 -166.7(8) .
C18 N3 C14 C15 1.3(13) .
Zn N3 C14 C15 -177.9(7) .
C18 N3 C14 C7 -179.3(8) .
Zn N3 C14 C7 1.5(10) .
C6 N1 C7 C8 0.8(13) .
Zn N1 C7 C8 -174.6(7) .
C6 N1 C7 C14 178.8(7) .
Zn N1 C7 C14 3.4(10) .
N3 C14 C7 N1 -3.1(12) .
C15 C14 C7 N1 176.3(8) .
N3 C14 C7 C8 174.8(9) .
C15 C14 C7 C8 -5.8(15) .
N3 C14 C15 C16 -2.6(15) .
C7 C14 C15 C16 178.0(9) .
C48 C45 C40 C41 -168.7(12) .
C44 C45 C40 C41 3.3(16) .
C48 C45 C40 C29 21.8(17) .
C44 C45 C40 C29 -166.2(8) .
C4 C5 C6 N1 3.9(15) .
C4 C5 C6 C9 -178.8(10) .
C7 N1 C6 C5 -2.4(13) .
Zn N1 C6 C5 173.0(7) .
C7 N1 C6 C9 180.0(8) .
Zn N1 C6 C9 -4.5(10) .
C20 N4 C19 C23 -1.0(14) .
Zn N4 C19 C23 174.1(8) .
C20 N4 C19 C30 -179.6(8) .
Zn N4 C19 C30 -4.5(9) .
C29 N5 C30 C26 3.7(13) .
Zn N5 C30 C26 -178.2(7) .
C29 N5 C30 C19 -178.3(7) .
Zn N5 C30 C19 -0.2(9) .
C23 C19 C30 N5 -175.7(8) .
N4 C19 C30 N5 3.0(11) .
C23 C19 C30 C26 2.4(13) .
N4 C19 C30 C26 -178.9(8) .
C13 N2 C9 C10 1.1(14) .
Zn N2 C9 C10 -179.8(7) .
C13 N2 C9 C6 176.1(9) .
Zn N2 C9 C6 -4.7(10) .
C5 C6 C9 N2 -171.3(10) .
N1 C6 C9 N2 6.1(12) .
C5 C6 C9 C10 3.7(16) .
N1 C6 C9 C10 -178.9(8) .
N1 C7 C8 C4 -0.8(15) .
C14 C7 C8 C4 -178.4(10) .
C36 C31 C32 C33 -9.5(15) .
C20 C31 C32 C33 166.0(9) .
C36 C31 C32 C37 176.0(9) .
C20 C31 C32 C37 -8.5(14) .
N3 C18 C17 C16 2.5(16) .
N5 C30 C26 C27 -5.3(15) .
C19 C30 C26 C27 176.8(9) .
N5 C30 C26 C25 179.2(9) .
C19 C30 C26 C25 1.3(14) .
C19 N4 C20 C21 4.1(13) .
Zn N4 C20 C21 -170.3(7) .
C19 N4 C20 C31 -177.8(8) .
Zn N4 C20 C31 7.8(11) .
C36 C31 C20 N4 78.2(10) .
C32 C31 C20 N4 -97.8(10) .
C36 C31 C20 C21 -103.8(12) .
C32 C31 C20 C21 80.2(13) .
C13 C12 C11 C10 0.8(16) .
C31 C32 C33 C34 3.0(15) .
C37 C32 C33 C34 177.3(9) .
C7 C8 C4 C5 2.3(16) .
C7 C8 C4 C3 176.7(10) .
C6 C5 C4 C8 -3.9(16) .
C6 C5 C4 C3 -178.4(10) .
C2 C3 C4 C8 40.0(17) .
C1 C3 C4 C8 -144.9(12) 2_776
C2 C3 C4 C5 -145.6(11) .
C1 C3 C4 C5 29.5(18) 2_776
C30 N5 C29 C28 0.5(12) .
Zn N5 C29 C28 -177.3(6) .
C30 N5 C29 C40 178.7(8) .
Zn N5 C29 C40 0.9(11) .
C45 C40 C29 N5 75.3(10) .
C41 C40 C29 N5 -95.8(11) .
C45 C40 C29 C28 -106.5(10) .
C41 C40 C29 C28 82.3(12) .
N5 C29 C28 C27 -3.1(14) .
C40 C29 C28 C27 178.9(10) .
C32 C33 C34 C35 2.2(16) .
C32 C33 C34 C38 -179.4(10) .
C3 C1 C2 C3 -2(2) 2_776
C1 C3 C2 C1 2(2) 2_776
C4 C3 C2 C1 177.2(11) .
C14 C15 C16 C17 4.0(16) .
C18 C17 C16 C15 -3.9(17) .
C9 N2 C13 C12 2.8(15) .
Zn N2 C13 C12 -176.3(7) .
C11 C12 C13 N2 -3.6(15) .
C45 C40 C41 C42 -4.1(17) .
C29 C40 C41 C42 164.6(9) .
C45 C40 C41 C46 176.9(11) .
C29 C40 C41 C46 -14.4(16) .
C33 C34 C35 C36 -2.1(17) .
C38 C34 C35 C36 179.6(9) .
C31 C36 C35 C34 -3.4(14) .
C39 C36 C35 C34 175.0(11) .
C12 C11 C10 C9 2.5(17) .
N2 C9 C10 C11 -3.4(14) .
C6 C9 C10 C11 -178.3(9) .
N4 C20 C21 C22 -7.3(16) .
C31 C20 C21 C22 174.9(10) .
C23 C22 C21 C20 7.4(17) .
N4 C19 C23 C22 1.2(16) .
C30 C19 C23 C22 179.7(9) .
N4 C19 C23 C24 -179.7(10) .
C30 C19 C23 C24 -1.2(15) .
C21 C22 C23 C19 -4.4(16) .
C21 C22 C23 C24 176.5(11) .
C30 C26 C25 C24 -6.8(17) .
C27 C26 C25 C24 177.9(12) .
C42 C43 C44 C45 -5(2) .
C47 C43 C44 C45 -175.1(13) .
C40 C45 C44 C43 1.8(15) .
C48 C45 C44 C43 175.7(12) .
C44 C43 C42 C41 5(2) .
C47 C43 C42 C41 175.6(12) .
C40 C41 C42 C43 -0.2(18) .
C46 C41 C42 C43 178.7(13) .
C29 C28 C27 C26 1.5(16) .
C30 C26 C27 C28 2.4(16) .
C25 C26 C27 C28 177.6(10) .
O1 S1 C49 F1 -55(2) .
O3 S1 C49 F1 67(2) .
O2 S1 C49 F1 -173.4(18) .
O1 S1 C49 F2 65.0(17) .
O3 S1 C49 F2 -172.9(14) .
O2 S1 C49 F2 -53.6(18) .
O1 S1 C49 F3 176.8(13) .
O3 S1 C49 F3 -61.1(15) .
O2 S1 C49 F3 58.1(15) .
C26 C25 C24 C23 8.1(18) .
C19 C23 C24 C25 -3.9(18) .
C22 C23 C24 C25 175.1(12) .
O4 S2 C50 F5 -171(2) .
O5 S2 C50 F5 -47(2) .
O6 S2 C50 F5 59(2) .
O4 S2 C50 F6 58.2(17) .
O5 S2 C50 F6 -177.8(14) .
O6 S2 C50 F6 -71.0(15) .
O4 S2 C50 F4 -35.6(15) .
O5 S2 C50 F4 88.5(12) .
O6 S2 C50 F4 -164.8(12) .
