#------------------------------------------------------------------------------
#$Date: 2016-03-04 11:14:54 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177396 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/49/4124914.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_4124914
loop_
_publ_author_name
'Castilla, Ana M.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Sequence-Dependent Guest Release Triggered by Orthogonal Chemical
 Signals.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2342
_journal_page_last               2351
_journal_paper_doi               10.1021/jacs.5b13016
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C120 H108 N28 Zn4, 8(C2 F6 N O4 S2)'
_chemical_formula_sum            'C136 H108 F48 N36 O32 S16 Zn4'
_chemical_formula_weight         4445.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.4651(17)
_cell_length_b                   31.6257(14)
_cell_length_c                   23.6124(11)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      89.189
_cell_measurement_theta_min      4.806
_cell_volume                     21549.5(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29903
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        44.491
_diffrn_reflns_theta_max         44.491
_diffrn_reflns_theta_min         3.912
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             8960
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²+150.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3286
_refine_ls_wR_factor_ref         0.3474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5890
_reflns_number_total             8472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b13016_si_004.cif
_cod_data_source_block           jn1403_sq_d
_cod_depositor_comments
'Adding full bibliography for 4124912--4124914.cif.'
_cod_database_code               4124914
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.637
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.30563(5) 0.46421(5) 0.55340(7) 0.1017(7) Uani 1 1 d . .
Zn2 Zn 0.56076(6) 0.20044(5) 0.55083(7) 0.1087(7) Uani 1 1 d . .
N1 N 0.2944(4) 0.4698(4) 0.4578(5) 0.110(3) Uani 1 1 d . U
N2 N 0.3233(3) 0.4002(2) 0.5314(5) 0.103(3) Uani 1 1 d D U
N3 N 0.5093(3) 0.1862(3) 0.5868(4) 0.103(3) Uani 1 1 d D U
N4 N 0.5726(4) 0.1368(3) 0.5788(5) 0.105(3) Uani 1 1 d . U
N5 N 0.3925(3) 0.2267(2) 0.8498(3) 0.089(2) Uani 1 1 d D U
N6 N 0.6198(4) 0.2212(3) 0.5457(6) 0.113(3) Uani 1 1 d . U
N7 N 0.2286(3) 0.5162(3) 0.4733(6) 0.115(3) Uani 1 1 d . U
N8 N 0.5823(6) 0.1490(4) 0.4677(6) 0.133(4) Uani 1 1 d . U
N9 N 0.3123(4) 0.5276(3) 0.5823(4) 0.088(3) Uani 1 1 d . U
N10 N 0.3829(2) 0.4786(3) 0.5932(3) 0.075(2) Uani 1 1 d D U
N11 N 0.5289(3) 0.2667(2) 0.5290(4) 0.095(3) Uani 1 1 d D U
N12 N 0.5095(4) 0.1988(4) 0.4544(5) 0.120(3) Uani 1 1 d . U
N13 N 0.6769(3) 0.4377(2) 0.8493(3) 0.088(2) Uani 1 1 d D U
N14 N 0.2405(3) 0.4430(3) 0.5483(6) 0.109(3) Uani 1 1 d . U
C1 C 0.2252(5) 0.5119(4) 0.4122(8) 0.133(5) Uani 1 1 d . U
H1A H 0.2105 0.5375 0.3867 0.159 Uiso 1 1 calc R U
H1B H 0.2053 0.4873 0.3905 0.159 Uiso 1 1 calc R U
C2 C 0.2733(5) 0.5057(4) 0.4164(6) 0.127(5) Uani 1 1 d . U
H2A H 0.2706 0.5003 0.3736 0.152 Uiso 1 1 calc R U
H2B H 0.2924 0.5314 0.4341 0.152 Uiso 1 1 calc R U
C3 C 0.3034(4) 0.4391(5) 0.4353(6) 0.106(4) Uani 1 1 d . U
H3 H 0.2988 0.4401 0.3926 0.127 Uiso 1 1 calc R U
C4 C 0.3220(4) 0.3987(3) 0.4736(4) 0.100(3) Uani 1 1 d D U
C5 C 0.3364(5) 0.3642(4) 0.4515(4) 0.119(4) Uani 1 1 d D U
H5 H 0.3349 0.3644 0.4104 0.143 Uiso 1 1 calc R U
C6 C 0.3529(4) 0.3295(3) 0.4905(5) 0.109(4) Uani 1 1 d D U
H6 H 0.3619 0.3049 0.4759 0.131 Uiso 1 1 calc R U
C7 C 0.3563(3) 0.3307(3) 0.5510(4) 0.082(3) Uani 1 1 d D U
C8 C 0.3413(3) 0.3666(3) 0.5700(3) 0.085(3) Uani 1 1 d D U
H8 H 0.3439 0.3675 0.6117 0.101 Uiso 1 1 calc R U
C9 C 0.3752(2) 0.2935(2) 0.5970(3) 0.080(3) Uani 1 1 d G U
C10 C 0.4033(3) 0.2636(3) 0.5886(3) 0.083(3) Uani 1 1 d G U
H10 H 0.4108 0.2663 0.5544 0.100 Uiso 1 1 calc R U
C11 C 0.4203(2) 0.2296(2) 0.6304(4) 0.080(3) Uani 1 1 d G U
C12 C 0.4093(2) 0.22561(19) 0.6805(3) 0.077(3) Uani 1 1 d G U
H12 H 0.4209 0.2024 0.7090 0.092 Uiso 1 1 calc R U
C13 C 0.3812(3) 0.2556(3) 0.6888(3) 0.078(3) Uani 1 1 d G U
C14 C 0.3641(2) 0.2895(2) 0.6470(4) 0.089(3) Uani 1 1 d G U
H14 H 0.3449 0.3100 0.6527 0.107 Uiso 1 1 calc R U
C15 C 0.4794(4) 0.2118(2) 0.5948(4) 0.088(3) Uani 1 1 d D U
H15 H 0.4770 0.2403 0.5806 0.106 Uiso 1 1 calc R U
C16 C 0.4520(3) 0.1994(3) 0.6224(5) 0.086(3) Uani 1 1 d D U
C17 C 0.4551(4) 0.1580(3) 0.6420(6) 0.117(4) Uani 1 1 d D U
H17 H 0.4369 0.1483 0.6615 0.140 Uiso 1 1 calc R U
C18 C 0.4848(4) 0.1307(2) 0.6332(6) 0.126(4) Uani 1 1 d D U
H18 H 0.4863 0.1017 0.6449 0.151 Uiso 1 1 calc R U
C19 C 0.5125(4) 0.1459(3) 0.6070(5) 0.111(4) Uani 1 1 d D U
C20 C 0.5467(6) 0.1202(4) 0.5970(6) 0.119(4) Uani 1 1 d . U
H20 H 0.5485 0.0906 0.6047 0.143 Uiso 1 1 calc R U
C21 C 0.6060(5) 0.1086(4) 0.5707(7) 0.125(4) Uani 1 1 d . U
H21A H 0.6060 0.0804 0.5889 0.150 Uiso 1 1 calc R U
H21B H 0.6377 0.1205 0.5934 0.150 Uiso 1 1 calc R U
C22 C 0.5918(6) 0.1047(4) 0.5001(8) 0.145(5) Uani 1 1 d . U
H22A H 0.5636 0.0871 0.4794 0.174 Uiso 1 1 calc R U
H22B H 0.6168 0.0904 0.4943 0.174 Uiso 1 1 calc R U
C23 C 0.3997(3) 0.2306(3) 0.7981(4) 0.087(3) Uani 1 1 d D U
H23 H 0.4268 0.2184 0.7994 0.104 Uiso 1 1 calc R U
C24 C 0.3696(3) 0.2516(3) 0.7434(4) 0.084(3) Uani 1 1 d D U
C25 C 0.3302(3) 0.2690(3) 0.7416(4) 0.104(4) Uani 1 1 d D U
H25 H 0.3086 0.2833 0.7044 0.125 Uiso 1 1 calc R U
C26 C 0.3222(3) 0.2657(4) 0.7940(5) 0.107(4) Uani 1 1 d D U
H26 H 0.2951 0.2776 0.7934 0.129 Uiso 1 1 calc R U
C27 C 0.3544(4) 0.2445(3) 0.8478(4) 0.095(3) Uani 1 1 d D U
C28 C 0.2419(5) 0.5581(4) 0.5025(7) 0.126(4) Uani 1 1 d . U
H28A H 0.2136 0.5742 0.4948 0.151 Uiso 1 1 calc R U
H28B H 0.2582 0.5737 0.4824 0.151 Uiso 1 1 calc R U
C29 C 0.2747(4) 0.5547(4) 0.5773(7) 0.119(4) Uani 1 1 d . U
H29A H 0.2864 0.5829 0.5960 0.143 Uiso 1 1 calc R U
H29B H 0.2581 0.5419 0.5993 0.143 Uiso 1 1 calc R U
C30 C 0.3527(5) 0.5425(4) 0.6075(6) 0.098(3) Uani 1 1 d . U
H30 H 0.3570 0.5710 0.6219 0.117 Uiso 1 1 calc R U
C31 C 0.3937(3) 0.5182(3) 0.6157(5) 0.084(3) Uani 1 1 d D U
C32 C 0.4385(3) 0.5336(2) 0.6453(5) 0.088(3) Uani 1 1 d D U
H32 H 0.4448 0.5614 0.6624 0.106 Uiso 1 1 calc R U
C33 C 0.4736(2) 0.5077(3) 0.6493(4) 0.083(3) Uani 1 1 d D U
H33 H 0.5046 0.5179 0.6673 0.099 Uiso 1 1 calc R U
C34 C 0.4637(3) 0.4666(2) 0.6269(4) 0.067(3) Uani 1 1 d D U
C35 C 0.4179(3) 0.4534(2) 0.5982(4) 0.075(3) Uani 1 1 d D U
H35 H 0.4109 0.4256 0.5814 0.090 Uiso 1 1 calc R U
C36 C 0.5010(2) 0.4358(2) 0.6316(4) 0.077(3) Uani 1 1 d G U
C37 C 0.5457(3) 0.44002(18) 0.6809(3) 0.075(3) Uani 1 1 d G U
H37 H 0.5530 0.4628 0.7102 0.090 Uiso 1 1 calc R U
C38 C 0.5797(2) 0.4109(2) 0.6876(3) 0.077(3) Uani 1 1 d G U
C39 C 0.5689(3) 0.3775(2) 0.6448(4) 0.081(3) Uani 1 1 d G U
H39 H 0.5921 0.3576 0.6493 0.097 Uiso 1 1 calc R U
C40 C 0.5242(3) 0.37327(19) 0.5954(3) 0.086(3) Uani 1 1 d G U
C41 C 0.4903(2) 0.4024(2) 0.5888(3) 0.078(3) Uani 1 1 d G U
H41 H 0.4597 0.3995 0.5551 0.094 Uiso 1 1 calc R U
C42 C 0.5355(3) 0.3002(3) 0.5673(3) 0.091(3) Uani 1 1 d D U
H42 H 0.5586 0.2982 0.6104 0.109 Uiso 1 1 calc R U
C43 C 0.5107(3) 0.3374(2) 0.5475(4) 0.084(3) Uani 1 1 d D U
C44 C 0.4765(4) 0.3399(2) 0.4856(4) 0.112(4) Uani 1 1 d D U
H44 H 0.4597 0.3654 0.4698 0.134 Uiso 1 1 calc R U
C45 C 0.4666(4) 0.3048(3) 0.4463(3) 0.113(4) Uani 1 1 d D U
H45 H 0.4410 0.3049 0.4049 0.136 Uiso 1 1 calc R U
C46 C 0.4949(4) 0.2695(3) 0.4688(4) 0.097(3) Uani 1 1 d D U
C47 C 0.4851(6) 0.2313(5) 0.4310(6) 0.125(5) Uani 1 1 d . U
H47 H 0.4605 0.2308 0.3888 0.150 Uiso 1 1 calc R U
C48 C 0.5050(6) 0.1609(4) 0.4153(7) 0.139(5) Uani 1 1 d . U
H48A H 0.4969 0.1365 0.4346 0.167 Uiso 1 1 calc R U
H48B H 0.4788 0.1654 0.3724 0.167 Uiso 1 1 calc R U
C49 C 0.5446(6) 0.1502(5) 0.4081(7) 0.134(5) Uani 1 1 d . U
H49A H 0.5402 0.1222 0.3872 0.161 Uiso 1 1 calc R U
H49B H 0.5497 0.1715 0.3812 0.161 Uiso 1 1 calc R U
C50 C 0.6351(3) 0.4342(3) 0.7982(4) 0.072(3) Uani 1 1 d D U
H50 H 0.6092 0.4461 0.8008 0.086 Uiso 1 1 calc R U
C51 C 0.6277(3) 0.4144(3) 0.7424(4) 0.083(3) Uani 1 1 d D U
C52 C 0.6654(3) 0.3970(3) 0.7389(4) 0.103(4) Uani 1 1 d D U
H52 H 0.6614 0.3821 0.7018 0.123 Uiso 1 1 calc R U
C53 C 0.7091(3) 0.4015(4) 0.7898(5) 0.115(4) Uani 1 1 d D U
H53 H 0.7357 0.3909 0.7873 0.138 Uiso 1 1 calc R U
C54 C 0.7136(3) 0.4218(4) 0.8445(4) 0.098(3) Uani 1 1 d D U
C55 C 0.6307(7) 0.1677(5) 0.4819(8) 0.155(5) Uani 1 1 d . U
H55A H 0.6553 0.1560 0.5221 0.187 Uiso 1 1 calc R U
H55B H 0.6384 0.1611 0.4468 0.187 Uiso 1 1 calc R U
C56 C 0.6268(6) 0.2147(4) 0.4876(7) 0.133(5) Uani 1 1 d . U
H56A H 0.6001 0.2260 0.4492 0.160 Uiso 1 1 calc R U
H56B H 0.6553 0.2291 0.4927 0.160 Uiso 1 1 calc R U
C57 C 0.6492(6) 0.2397(4) 0.5938(8) 0.131(5) Uani 1 1 d . U
H57 H 0.6755 0.2514 0.5919 0.157 Uiso 1 1 calc R U
C58 C 0.1894(5) 0.4971(5) 0.4798(7) 0.142(5) Uani 1 1 d . U
H58A H 0.1601 0.5017 0.4404 0.170 Uiso 1 1 calc R U
H58B H 0.1865 0.5102 0.5158 0.170 Uiso 1 1 calc R U
C59 C 0.1991(4) 0.4501(4) 0.4916(7) 0.124(4) Uani 1 1 d . U
H59A H 0.1730 0.4363 0.4949 0.149 Uiso 1 1 calc R U
H59B H 0.2019 0.4373 0.4552 0.149 Uiso 1 1 calc R U
C60 C 0.2434(5) 0.4265(4) 0.5991(8) 0.122(4) Uani 1 1 d . U
H60 H 0.2158 0.4169 0.5996 0.146 Uiso 1 1 calc R U
S1 S 0.3854(4) 0.4469(2) 0.2896(4) 0.278(4) Uani 1 1 d D U
S2 S 0.4300(3) 0.4658(2) 0.4264(4) 0.240(3) Uani 1 1 d D U
N200 N 0.4262(6) 0.4670(5) 0.3564(5) 0.232(6) Uani 1 1 d D U
C1A C 0.4115(8) 0.3967(5) 0.2835(11) 0.300(8) Uani 1 1 d D U
C2A C 0.4047(7) 0.5152(5) 0.4357(10) 0.253(7) Uani 1 1 d D U
O1 O 0.3884(8) 0.4716(5) 0.2422(7) 0.302(9) Uani 1 1 d D U
O2 O 0.3466(7) 0.4337(9) 0.2985(14) 0.407(12) Uani 1 1 d D U
O3 O 0.4787(5) 0.4729(8) 0.4684(10) 0.346(10) Uani 1 1 d D U
O4 O 0.4093(5) 0.4365(4) 0.4503(6) 0.220(6) Uani 1 1 d D U
F1A F 0.4562(7) 0.3997(7) 0.2962(10) 0.366(8) Uani 1 1 d D U
F2A F 0.4093(8) 0.3707(5) 0.3261(9) 0.342(8) Uani 1 1 d D U
F3A F 0.3898(6) 0.3763(5) 0.2290(8) 0.308(7) Uani 1 1 d D U
F4A F 0.3671(6) 0.5244(6) 0.3804(8) 0.329(7) Uani 1 1 d D U
F5A F 0.4363(6) 0.5420(5) 0.4467(9) 0.305(6) Uani 1 1 d D U
F6A F 0.3935(7) 0.5155(6) 0.4811(8) 0.321(7) Uani 1 1 d D U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N9 Zn1 N1 102.0(4) . .
N9 Zn1 N14 105.5(4) . .
N1 Zn1 N14 106.2(4) . .
N9 Zn1 N2 160.9(4) . .
N1 Zn1 N2 76.4(4) . .
N14 Zn1 N2 93.1(3) . .
N9 Zn1 N13 94.8(3) . 2_656
N1 Zn1 N13 162.3(4) . 2_656
N14 Zn1 N13 74.1(4) . 2_656
N2 Zn1 N13 85.9(3) . 2_656
N9 Zn1 N10 75.2(4) . .
N1 Zn1 N10 92.4(3) . .
N14 Zn1 N10 160.6(4) . .
N2 Zn1 N10 85.8(3) . .
N13 Zn1 N10 86.5(3) 2_656 .
N6 Zn2 N4 106.2(4) . .
N6 Zn2 N12 103.7(5) . .
N4 Zn2 N12 104.8(4) . .
N6 Zn2 N3 162.2(4) . .
N4 Zn2 N3 75.5(4) . .
N12 Zn2 N3 92.7(4) . .
N6 Zn2 N5 75.5(4) . 2_656
N4 Zn2 N5 94.9(3) . 2_656
N12 Zn2 N5 159.5(4) . 2_656
N3 Zn2 N5 86.7(3) . 2_656
N6 Zn2 N11 91.8(3) . .
N4 Zn2 N11 161.5(4) . .
N12 Zn2 N11 74.3(4) . .
N3 Zn2 N11 86.0(3) . .
N5 Zn2 N11 85.2(3) 2_656 .
C3 N1 C2 118.0(12) . .
C3 N1 Zn1 116.4(9) . .
C2 N1 Zn1 125.4(10) . .
C8 N2 C4 117.4(4) . .
C8 N2 Zn1 129.6(6) . .
C4 N2 Zn1 112.0(6) . .
C15 N3 C19 117.7(4) . .
C15 N3 Zn2 130.1(6) . .
C19 N3 Zn2 112.1(6) . .
C20 N4 C21 116.7(11) . .
C20 N4 Zn2 117.6(10) . .
C21 N4 Zn2 125.2(9) . .
C27 N5 C23 117.9(4) . .
C27 N5 Zn2 110.8(6) . 2_656
C23 N5 Zn2 130.9(6) . 2_656
C57 N6 C56 121.5(12) . .
C57 N6 Zn2 116.0(10) . .
C56 N6 Zn2 122.5(9) . .
C1 N7 C28 116.2(11) . .
C1 N7 C58 113.6(13) . .
C28 N7 C58 113.7(12) . .
C49 N8 C22 114.2(13) . .
C49 N8 C55 122.8(12) . .
C22 N8 C55 106.3(13) . .
C30 N9 C29 118.2(10) . .
C30 N9 Zn1 116.2(8) . .
C29 N9 Zn1 125.5(8) . .
C31 N10 C35 117.3(4) . .
C31 N10 Zn1 112.9(5) . .
C35 N10 Zn1 129.9(5) . .
C42 N11 C46 117.5(4) . .
C42 N11 Zn2 130.8(5) . .
C46 N11 Zn2 111.3(5) . .
C47 N12 C48 121.7(12) . .
C47 N12 Zn2 118.5(9) . .
C48 N12 Zn2 119.7(10) . .
C50 N13 C54 117.5(4) . .
C50 N13 Zn1 128.5(6) . 2_656
C54 N13 Zn1 113.9(6) . 2_656
C60 N14 C59 125.8(11) . .
C60 N14 Zn1 115.2(9) . .
C59 N14 Zn1 119.0(9) . .
N7 C1 C2 110.3(12) . .
N7 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N7 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N1 C2 C1 107.4(11) . .
N1 C2 H2A 110.2 . .
C1 C2 H2A 110.2 . .
N1 C2 H2B 110.2 . .
C1 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
N1 C3 C4 121.7(12) . .
N1 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
N2 C4 C5 123.5(4) . .
N2 C4 C3 113.1(9) . .
C5 C4 C3 123.4(9) . .
C6 C5 C4 118.3(4) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C5 C6 C7 119.7(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 118.7(4) . .
C6 C7 C9 122.1(8) . .
C8 C7 C9 119.1(8) . .
N2 C8 C7 122.4(4) . .
N2 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C10 C9 C14 120.0 . .
C10 C9 C7 120.0(8) . .
C14 C9 C7 120.0(8) . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C16 118.9(7) . .
C12 C11 C16 121.0(7) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C24 119.8(7) . .
C12 C13 C24 120.2(7) . .
C13 C14 C9 120.0 . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
N3 C15 C16 123.9(4) . .
N3 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C17 C16 C15 117.8(4) . .
C17 C16 C11 121.3(8) . .
C15 C16 C11 120.8(8) . .
C16 C17 C18 119.6(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C17 C18 C19 119.2(4) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
N3 C19 C18 121.8(4) . .
N3 C19 C20 113.7(10) . .
C18 C19 C20 124.5(10) . .
N4 C20 C19 120.6(12) . .
N4 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
N4 C21 C22 108.5(11) . .
N4 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
N4 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C21 C22 N8 111.0(10) . .
C21 C22 H22A 109.4 . .
N8 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
N8 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N5 C23 C24 123.4(4) . .
N5 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C25 C24 C23 118.0(4) . .
C25 C24 C13 122.3(8) . .
C23 C24 C13 119.7(8) . .
C24 C25 C26 119.9(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C27 118.8(4) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
N5 C27 C26 122.0(4) . .
N5 C27 C57 113.6(9) . 2_656
C26 C27 C57 124.4(10) . 2_656
N7 C28 C29 111.4(11) . .
N7 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
N7 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
N9 C29 C28 103.8(11) . .
N9 C29 H29A 111.0 . .
C28 C29 H29A 111.0 . .
N9 C29 H29B 111.0 . .
C28 C29 H29B 111.0 . .
H29A C29 H29B 109.0 . .
N9 C30 C31 123.4(11) . .
N9 C30 H30 118.3 . .
C31 C30 H30 118.3 . .
N10 C31 C32 123.7(4) . .
N10 C31 C30 112.2(9) . .
C32 C31 C30 124.0(9) . .
C33 C32 C31 118.1(4) . .
C33 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
C32 C33 C34 119.6(4) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C33 C34 C35 118.6(4) . .
C33 C34 C36 122.4(7) . .
C35 C34 C36 119.0(7) . .
N10 C35 C34 122.6(4) . .
N10 C35 H35 118.7 . .
C34 C35 H35 118.7 . .
C37 C36 C41 120.0 . .
C37 C36 C34 119.4(6) . .
C41 C36 C34 120.5(6) . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 C51 119.8(6) . .
C37 C38 C51 120.2(6) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 C43 117.9(7) . .
C39 C40 C43 122.1(7) . .
C40 C41 C36 120.0 . .
C40 C41 H41 120.0 . .
C36 C41 H41 120.0 . .
N11 C42 C43 123.7(4) . .
N11 C42 H42 118.1 . .
C43 C42 H42 118.1 . .
C44 C43 C42 118.0(4) . .
C44 C43 C40 124.6(7) . .
C42 C43 C40 117.4(7) . .
C43 C44 C45 119.6(4) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C44 C45 C46 118.7(4) . .
C44 C45 H45 120.7 . .
C46 C45 H45 120.7 . .
N11 C46 C45 122.3(4) . .
N11 C46 C47 116.1(9) . .
C45 C46 C47 121.1(10) . .
N12 C47 C46 119.6(12) . .
N12 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
C49 C48 N12 115.7(13) . .
C49 C48 H48A 108.4 . .
N12 C48 H48A 108.4 . .
C49 C48 H48B 108.4 . .
N12 C48 H48B 108.4 . .
H48A C48 H48B 107.4 . .
N8 C49 C48 108.3(12) . .
N8 C49 H49A 110.0 . .
C48 C49 H49A 110.0 . .
N8 C49 H49B 110.0 . .
C48 C49 H49B 110.0 . .
H49A C49 H49B 108.4 . .
N13 C50 C51 123.9(4) . .
N13 C50 H50 118.1 . .
C51 C50 H50 118.1 . .
C52 C51 C50 118.0(4) . .
C52 C51 C38 121.1(7) . .
C50 C51 C38 120.9(7) . .
C51 C52 C53 119.5(4) . .
C51 C52 H52 120.2 . .
C53 C52 H52 120.2 . .
C52 C53 C54 118.8(4) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
N13 C54 C53 122.1(4) . .
N13 C54 C60 114.1(9) . 2_656
C53 C54 C60 123.7(9) . 2_656
C56 C55 N8 106.0(12) . .
C56 C55 H55A 110.5 . .
N8 C55 H55A 110.5 . .
C56 C55 H55B 110.5 . .
N8 C55 H55B 110.5 . .
H55A C55 H55B 108.7 . .
C55 C56 N6 105.8(10) . .
C55 C56 H56A 110.6 . .
N6 C56 H56A 110.6 . .
C55 C56 H56B 110.6 . .
N6 C56 H56B 110.6 . .
H56A C56 H56B 108.7 . .
N6 C57 C27 123.7(13) . 2_656
N6 C57 H57 118.1 . .
C27 C57 H57 118.1 2_656 .
N7 C58 C59 107.6(11) . .
N7 C58 H58A 110.2 . .
C59 C58 H58A 110.2 . .
N7 C58 H58B 110.2 . .
C59 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
N14 C59 C58 110.8(11) . .
N14 C59 H59A 109.5 . .
C58 C59 H59A 109.5 . .
N14 C59 H59B 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 108.1 . .
N14 C60 C54 122.6(11) . 2_656
N14 C60 H60 118.7 . .
C54 C60 H60 118.7 2_656 .
O1 S1 O2 131.9(17) . .
O1 S1 N200 103.3(10) . .
O2 S1 N200 110.3(14) . .
O1 S1 C1A 102.4(12) . .
O2 S1 C1A 103.1(13) . .
N200 S1 C1A 102.1(10) . .
O4 S2 O3 113.6(11) . .
O4 S2 N200 127.2(10) . .
O3 S2 N200 104.3(12) . .
O4 S2 C2A 101.0(10) . .
O3 S2 C2A 101.2(12) . .
N200 S2 C2A 106.2(9) . .
S2 N200 S1 128.7(10) . .
F3A C1A F2A 104.3(17) . .
F3A C1A F1A 107.1(17) . .
F2A C1A F1A 107.6(19) . .
F3A C1A S1 116.1(15) . .
F2A C1A S1 106.7(14) . .
F1A C1A S1 114.3(15) . .
F5A C2A F6A 109.9(18) . .
F5A C2A F4A 110.1(19) . .
F6A C2A F4A 109.2(18) . .
F5A C2A S2 103.4(13) . .
F6A C2A S2 115.1(14) . .
F4A C2A S2 109.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N9 2.097(9) .
Zn1 N1 2.123(11) .
Zn1 N14 2.166(9) .
Zn1 N2 2.230(7) .
Zn1 N13 2.259(6) 2_656
Zn1 N10 2.285(6) .
Zn2 N6 2.081(11) .
Zn2 N4 2.099(10) .
Zn2 N12 2.118(11) .
Zn2 N3 2.240(8) .
Zn2 N5 2.288(6) 2_656
Zn2 N11 2.290(6) .
N1 C3 1.205(14) .
N1 C2 1.450(14) .
N2 C8 1.345(4) .
N2 C4 1.348(4) .
N3 C15 1.343(4) .
N3 C19 1.346(4) .
N4 C20 1.225(15) .
N4 C21 1.481(15) .
N5 C27 1.341(4) .
N5 C23 1.347(4) .
N5 Zn2 2.288(6) 2_656
N6 C57 1.246(16) .
N6 C56 1.503(14) .
N7 C1 1.401(16) .
N7 C28 1.463(16) .
N7 C58 1.479(16) .
N8 C49 1.378(18) .
N8 C22 1.558(17) .
N8 C55 1.567(19) .
N9 C30 1.259(13) .
N9 C29 1.451(14) .
N10 C31 1.341(4) .
N10 C35 1.348(4) .
N11 C42 1.344(4) .
N11 C46 1.346(4) .
N12 C47 1.261(15) .
N12 C48 1.479(15) .
N13 C50 1.345(4) .
N13 C54 1.345(4) .
N13 Zn1 2.260(6) 2_656
N14 C60 1.274(15) .
N14 C59 1.414(15) .
C1 C2 1.532(18) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.521(15) .
C3 H3 0.9500 .
C4 C5 1.379(4) .
C5 C6 1.373(4) .
C5 H5 0.9500 .
C6 C7 1.381(4) .
C6 H6 0.9500 .
C7 C8 1.389(4) .
C7 C9 1.525(8) .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 C16 1.479(9) .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 C24 1.504(9) .
C14 H14 0.9500 .
C15 C16 1.379(4) .
C15 H15 0.9500 .
C16 C17 1.377(4) .
C17 C18 1.378(4) .
C17 H17 0.9500 .
C18 C19 1.390(4) .
C18 H18 0.9500 .
C19 C20 1.482(16) .
C20 H20 0.9500 .
C21 C22 1.519(18) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.381(4) .
C23 H23 0.9500 .
C24 C25 1.374(4) .
C25 C26 1.381(4) .
C25 H25 0.9500 .
C26 C27 1.393(4) .
C26 H26 0.9500 .
C27 C57 1.446(17) 2_656
C28 C29 1.595(18) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.472(14) .
C30 H30 0.9500 .
C31 C32 1.382(4) .
C32 C33 1.373(4) .
C32 H32 0.9500 .
C33 C34 1.385(4) .
C33 H33 0.9500 .
C34 C35 1.386(4) .
C34 C36 1.517(8) .
C35 H35 0.9500 .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 C51 1.508(8) .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 C43 1.517(8) .
C41 H41 0.9500 .
C42 C43 1.382(4) .
C42 H42 0.9500 .
C43 C44 1.376(4) .
C44 C45 1.385(4) .
C44 H44 0.9500 .
C45 C46 1.388(4) .
C45 H45 0.9500 .
C46 C47 1.447(14) .
C47 H47 0.9500 .
C48 C49 1.414(19) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.378(4) .
C50 H50 0.9500 .
C51 C52 1.376(4) .
C52 C53 1.385(4) .
C52 H52 0.9500 .
C53 C54 1.391(4) .
C53 H53 0.9500 .
C54 C60 1.428(16) 2_656
C55 C56 1.501(18) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C27 1.446(17) 2_656
C57 H57 0.9500 .
C58 C59 1.519(17) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C54 1.428(16) 2_656
C60 H60 0.9500 .
S1 O1 1.403(11) .
S1 O2 1.431(11) .
S1 N200 1.654(11) .
S1 C1A 1.839(10) .
S2 O4 1.407(9) .
S2 O3 1.447(11) .
S2 N200 1.601(10) .
S2 C2A 1.824(9) .
C1A F3A 1.319(16) .
C1A F2A 1.326(17) .
C1A F1A 1.343(17) .
C2A F5A 1.264(16) .
C2A F6A 1.280(15) .
C2A F4A 1.350(16) .
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_4
C28 N7 C1 C2 80.5(13) . .
C58 N7 C1 C2 -144.8(11) . .
C3 N1 C2 C1 116.8(15) . .
Zn1 N1 C2 C1 -57.3(14) . .
N7 C1 C2 N1 55.2(15) . .
C2 N1 C3 C4 -175.0(11) . .
Zn1 N1 C3 C4 -0.3(17) . .
C8 N2 C4 C5 2.7(17) . .
Zn1 N2 C4 C5 172.6(10) . .
C8 N2 C4 C3 -176.8(9) . .
Zn1 N2 C4 C3 -6.9(12) . .
N1 C3 C4 N2 5.3(18) . .
N1 C3 C4 C5 -174.3(13) . .
N2 C4 C5 C6 0(2) . .
C3 C4 C5 C6 179.5(11) . .
C4 C5 C6 C7 -2.5(19) . .
C5 C6 C7 C8 2.2(16) . .
C5 C6 C7 C9 -178.8(10) . .
C4 N2 C8 C7 -3.0(14) . .
Zn1 N2 C8 C7 -170.9(7) . .
C6 C7 C8 N2 0.7(15) . .
C9 C7 C8 N2 -178.4(8) . .
C6 C7 C9 C10 21.3(11) . .
C8 C7 C9 C10 -159.6(7) . .
C6 C7 C9 C14 -158.4(8) . .
C8 C7 C9 C14 20.7(11) . .
C14 C9 C10 C11 0.0 . .
C7 C9 C10 C11 -179.7(7) . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 C16 -177.1(7) . .
C10 C11 C12 C13 0.0 . .
C16 C11 C12 C13 177.0(7) . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 C24 -179.3(7) . .
C12 C13 C14 C9 0.0 . .
C24 C13 C14 C9 179.3(7) . .
C10 C9 C14 C13 0.0 . .
C7 C9 C14 C13 179.7(7) . .
C19 N3 C15 C16 0.0(15) . .
Zn2 N3 C15 C16 -174.7(7) . .
N3 C15 C16 C17 -0.9(16) . .
N3 C15 C16 C11 179.1(8) . .
C10 C11 C16 C17 -153.0(9) . .
C12 C11 C16 C17 30.0(12) . .
C10 C11 C16 C15 27.0(11) . .
C12 C11 C16 C15 -150.0(8) . .
C15 C16 C17 C18 -0.5(18) . .
C11 C16 C17 C18 179.5(11) . .
C16 C17 C18 C19 3(2) . .
C15 N3 C19 C18 2.3(16) . .
Zn2 N3 C19 C18 177.9(10) . .
C15 N3 C19 C20 -179.3(10) . .
Zn2 N3 C19 C20 -3.7(12) . .
C17 C18 C19 N3 -4(2) . .
C17 C18 C19 C20 178.1(12) . .
C21 N4 C20 C19 179.3(11) . .
Zn2 N4 C20 C19 -8.1(17) . .
N3 C19 C20 N4 8.0(18) . .
C18 C19 C20 N4 -173.6(13) . .
C20 N4 C21 C22 110.5(14) . .
Zn2 N4 C21 C22 -61.5(14) . .
N4 C21 C22 N8 48.6(16) . .
C49 N8 C22 C21 -140.1(14) . .
C55 N8 C22 C21 81.2(13) . .
C27 N5 C23 C24 -0.6(15) . .
Zn2 N5 C23 C24 -172.6(7) 2_656 .
N5 C23 C24 C25 -0.5(15) . .
N5 C23 C24 C13 178.1(8) . .
C14 C13 C24 C25 25.9(12) . .
C12 C13 C24 C25 -154.8(8) . .
C14 C13 C24 C23 -152.7(7) . .
C12 C13 C24 C23 26.6(11) . .
C23 C24 C25 C26 0.9(16) . .
C13 C24 C25 C26 -177.7(10) . .
C24 C25 C26 C27 -0.2(17) . .
C23 N5 C27 C26 1.4(15) . .
Zn2 N5 C27 C26 174.9(9) 2_656 .
C23 N5 C27 C57 -178.0(10) . 2_656
Zn2 N5 C27 C57 -4.4(12) 2_656 2_656
C25 C26 C27 N5 -1.0(17) . .
C25 C26 C27 C57 178.3(12) . 2_656
C1 N7 C28 C29 -143.3(12) . .
C58 N7 C28 C29 82.0(12) . .
C30 N9 C29 C28 118.6(11) . .
Zn1 N9 C29 C28 -63.6(11) . .
N7 C28 C29 N9 54.2(13) . .
C29 N9 C30 C31 179.5(10) . .
Zn1 N9 C30 C31 1.4(14) . .
C35 N10 C31 C32 -2.5(14) . .
Zn1 N10 C31 C32 176.3(8) . .
C35 N10 C31 C30 179.9(8) . .
Zn1 N10 C31 C30 -1.3(10) . .
N9 C30 C31 N10 0.0(15) . .
N9 C30 C31 C32 -177.6(10) . .
N10 C31 C32 C33 3.3(16) . .
C30 C31 C32 C33 -179.4(9) . .
C31 C32 C33 C34 -3.4(15) . .
C32 C33 C34 C35 3.0(14) . .
C32 C33 C34 C36 -178.1(8) . .
C31 N10 C35 C34 2.0(13) . .
Zn1 N10 C35 C34 -176.5(6) . .
C33 C34 C35 N10 -2.3(13) . .
C36 C34 C35 N10 178.8(7) . .
C33 C34 C36 C37 28.9(10) . .
C35 C34 C36 C37 -152.3(7) . .
C33 C34 C36 C41 -154.2(7) . .
C35 C34 C36 C41 24.6(10) . .
C41 C36 C37 C38 0.0 . .
C34 C36 C37 C38 176.9(6) . .
C36 C37 C38 C39 0.0 . .
C36 C37 C38 C51 -177.8(7) . .
C37 C38 C39 C40 0.0 . .
C51 C38 C39 C40 177.8(7) . .
C38 C39 C40 C41 0.0 . .
C38 C39 C40 C43 -180.0(7) . .
C39 C40 C41 C36 0.0 . .
C43 C40 C41 C36 180.0(7) . .
C37 C36 C41 C40 0.0 . .
C34 C36 C41 C40 -176.9(6) . .
C46 N11 C42 C43 -2.4(16) . .
Zn2 N11 C42 C43 -174.8(8) . .
N11 C42 C43 C44 1.7(17) . .
N11 C42 C43 C40 -176.5(9) . .
C41 C40 C43 C44 29.1(13) . .
C39 C40 C43 C44 -150.9(10) . .
C41 C40 C43 C42 -152.8(8) . .
C39 C40 C43 C42 27.2(11) . .
C42 C43 C44 C45 2.9(18) . .
C40 C43 C44 C45 -179.0(10) . .
C43 C44 C45 C46 -6.6(19) . .
C42 N11 C46 C45 -1.6(17) . .
Zn2 N11 C46 C45 172.2(10) . .
C42 N11 C46 C47 -173.2(10) . .
Zn2 N11 C46 C47 0.6(13) . .
C44 C45 C46 N11 6.1(19) . .
C44 C45 C46 C47 177.3(12) . .
C48 N12 C47 C46 -171.9(12) . .
Zn2 N12 C47 C46 4.3(18) . .
N11 C46 C47 N12 -3.2(19) . .
C45 C46 C47 N12 -174.9(13) . .
C47 N12 C48 C49 116.1(17) . .
Zn2 N12 C48 C49 -60.1(16) . .
C22 N8 C49 C48 91.1(14) . .
C55 N8 C49 C48 -138.0(13) . .
N12 C48 C49 N8 50.9(18) . .
C54 N13 C50 C51 1.9(14) . .
Zn1 N13 C50 C51 -174.5(7) 2_656 .
N13 C50 C51 C52 0.2(15) . .
N13 C50 C51 C38 178.6(8) . .
C39 C38 C51 C52 25.8(12) . .
C37 C38 C51 C52 -156.4(8) . .
C39 C38 C51 C50 -152.6(7) . .
C37 C38 C51 C50 25.2(11) . .
C50 C51 C52 C53 -2.7(16) . .
C38 C51 C52 C53 178.9(10) . .
C51 C52 C53 C54 3.0(19) . .
C50 N13 C54 C53 -1.5(16) . .
Zn1 N13 C54 C53 175.4(10) 2_656 .
C50 N13 C54 C60 -179.5(10) . 2_656
Zn1 N13 C54 C60 -2.6(13) 2_656 2_656
C52 C53 C54 N13 -0.9(19) . .
C52 C53 C54 C60 176.9(12) . 2_656
C49 N8 C55 C56 78.8(15) . .
C22 N8 C55 C56 -147.0(11) . .
N8 C55 C56 N6 65.5(15) . .
C57 N6 C56 C55 114.8(15) . .
Zn2 N6 C56 C55 -65.7(15) . .
C56 N6 C57 C27 -175.9(12) . 2_656
Zn2 N6 C57 C27 4.5(18) . 2_656
C1 N7 C58 C59 82.4(13) . .
C28 N7 C58 C59 -141.8(12) . .
C60 N14 C59 C58 112.2(15) . .
Zn1 N14 C59 C58 -64.7(14) . .
N7 C58 C59 N14 60.8(16) . .
C59 N14 C60 C54 -177.5(12) . 2_656
Zn1 N14 C60 C54 -0.5(18) . 2_656
O4 S2 N200 S1 23(2) . .
O3 S2 N200 S1 158.9(16) . .
C2A S2 N200 S1 -94.6(16) . .
O1 S1 N200 S2 155.7(15) . .
O2 S1 N200 S2 11(2) . .
C1A S1 N200 S2 -98.3(16) . .
O1 S1 C1A F3A -63(2) . .
O2 S1 C1A F3A 76(2) . .
N200 S1 C1A F3A -169.7(17) . .
O1 S1 C1A F2A -178.7(17) . .
O2 S1 C1A F2A -40(2) . .
N200 S1 C1A F2A 74.6(17) . .
O1 S1 C1A F1A 62(2) . .
O2 S1 C1A F1A -159(2) . .
N200 S1 C1A F1A -44.3(19) . .
O4 S2 C2A F5A 147.9(16) . .
O3 S2 C2A F5A 30.9(18) . .
N200 S2 C2A F5A -77.8(16) . .
O4 S2 C2A F6A 28(2) . .
O3 S2 C2A F6A -89(2) . .
N200 S2 C2A F6A 162.4(17) . .
O4 S2 C2A F4A -95.0(16) . .
O3 S2 C2A F4A 148.0(17) . .
N200 S2 C2A F4A 39.3(18) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.297 -0.039 0.282 11037 4380 ' '
2 0.000 0.166 0.250 125 47 ' '
3 0.500 0.334 0.750 125 45 ' '
4 0.500 0.666 0.250 125 47 ' '
5 0.000 0.834 0.750 125 45 ' '
