#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:43:42 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129729.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_4129729
loop_
_publ_author_name
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Black, Samuel P.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C88 H64 N12 Zn2, 4(As F6), 2(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C108 H88 As4 F24 N16 Zn2'
_chemical_formula_weight         2496.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.3570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2670(3)
_cell_length_b                   28.1379(7)
_cell_length_c                   18.4589(5)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      116.895
_cell_measurement_theta_min      5.806
_cell_volume                     5228.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0482
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42000
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.928
_diffrn_reflns_theta_min         2.903
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+10.6961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5442
_reflns_number_total             7482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09920_si_007.cif
_cod_data_source_block           jn1434
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129729
_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   0.709
_shelx_estimated_absorpt_t_max   0.920
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43519(7) 0.16966(2) 0.48629(4) 0.0324(2) Uani 1 1 d . . . . .
N1 N 0.5258(4) 0.17558(14) 0.5974(2) 0.0317(10) Uani 1 1 d . . . . .
N2 N 0.3307(4) 0.23134(14) 0.5247(2) 0.0295(10) Uani 1 1 d . . . . .
N3 N 0.4183(4) 0.78222(13) 0.5497(2) 0.0283(10) Uani 1 1 d . . . . .
N4 N 0.6411(4) 0.82235(14) 0.6270(2) 0.0323(10) Uani 1 1 d . . . . .
N5 N 0.5455(5) 0.10841(16) 0.4659(3) 0.0421(12) Uani 1 1 d . . . . .
N6 N 0.2701(5) 0.12554(16) 0.5038(3) 0.0434(12) Uani 1 1 d . . . . .
C1 C 0.6196(5) 0.14660(19) 0.6346(3) 0.0376(13) Uani 1 1 d . U . . .
H1 H 0.6438 0.1191 0.6104 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6823(6) 0.1553(2) 0.7068(3) 0.0411(14) Uani 1 1 d . U . . .
H2 H 0.7500 0.1346 0.7313 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6451(5) 0.1943(2) 0.7424(3) 0.0414(14) Uani 1 1 d . U . . .
H3 H 0.6863 0.2010 0.7921 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5468(5) 0.22383(19) 0.7049(3) 0.0382(13) Uani 1 1 d . U . . .
H4 H 0.5190 0.2508 0.7288 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4894(5) 0.21373(18) 0.6327(3) 0.0313(12) Uani 1 1 d . U . . .
C6 C 0.3825(5) 0.24289(17) 0.5906(3) 0.0325(12) Uani 1 1 d . U . . .
H6 H 0.3522 0.2703 0.6124 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2246(5) 0.25959(17) 0.4835(3) 0.0281(11) Uani 1 1 d . U . . .
C8 C 0.2277(5) 0.30886(17) 0.4878(3) 0.0282(11) Uani 1 1 d . U . . .
H8 H 0.2994 0.3244 0.5193 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1259(5) 0.33537(17) 0.4462(3) 0.0296(11) Uani 1 1 d . U . . .
C10 C 0.0200(5) 0.31169(18) 0.4018(3) 0.0321(12) Uani 1 1 d . U . . .
H10 H -0.0507 0.3295 0.3735 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0170(5) 0.26263(18) 0.3988(3) 0.0334(12) Uani 1 1 d . U . . .
H11 H -0.0568 0.2469 0.3692 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1197(5) 0.23643(18) 0.4381(3) 0.0304(12) Uani 1 1 d . U . . .
H12 H 0.1192 0.2028 0.4344 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1301(5) 0.38819(17) 0.4496(3) 0.0267(11) Uani 1 1 d . U . . .
C14 C 0.1726(5) 0.41142(17) 0.5164(3) 0.0272(11) Uani 1 1 d . U . . .
H14 H 0.1987 0.3931 0.5601 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1780(4) 0.46076(17) 0.5214(3) 0.0261(11) Uani 1 1 d . U . . .
C16 C 0.1400(4) 0.48810(17) 0.4555(2) 0.0229(10) Uani 1 1 d . U . . .
C17 C 0.0957(4) 0.46479(17) 0.3871(3) 0.0255(11) Uani 1 1 d . U . . .
C18 C 0.0912(5) 0.41504(17) 0.3855(3) 0.0291(11) Uani 1 1 d . U . . .
H18 H 0.0611 0.3993 0.3398 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1438(4) 0.53846(17) 0.4584(2) 0.0226(10) Uani 1 1 d . U . . .
C20 C 0.1907(4) 0.56231(17) 0.5266(3) 0.0253(11) Uani 1 1 d . U . . .
C21 C 0.1990(5) 0.61153(17) 0.5274(3) 0.0273(11) Uani 1 1 d . U . . .
H21 H 0.2333 0.6272 0.5727 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1587(5) 0.63856(18) 0.4642(3) 0.0281(11) Uani 1 1 d . U . . .
C23 C 0.1078(5) 0.61528(17) 0.3978(3) 0.0285(11) Uani 1 1 d . U . . .
H23 H 0.0765 0.6336 0.3546 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1015(4) 0.56594(17) 0.3932(3) 0.0262(11) Uani 1 1 d . U . . .
C25 C 0.0600(5) 0.54106(18) 0.3247(3) 0.0310(12) Uani 1 1 d . U . . .
H25 H 0.0331 0.5587 0.2804 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0581(5) 0.49306(18) 0.3218(3) 0.0311(12) Uani 1 1 d . U . . .
H26 H 0.0313 0.4777 0.2754 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2201(5) 0.48580(17) 0.5897(3) 0.0273(11) Uani 1 1 d . U . . .
H27 H 0.2440 0.4682 0.6343 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2265(5) 0.53335(18) 0.5922(3) 0.0294(12) Uani 1 1 d . U . . .
H28 H 0.2555 0.5485 0.6385 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1716(5) 0.69078(18) 0.4663(3) 0.0280(11) Uani 1 1 d . U . . .
C30 C 0.2849(5) 0.71203(17) 0.5060(3) 0.0280(11) Uani 1 1 d . U . . .
H30 H 0.3537 0.6926 0.5325 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3007(5) 0.76072(18) 0.5082(3) 0.0293(12) Uani 1 1 d . U . . .
C32 C 0.2008(5) 0.78974(18) 0.4686(3) 0.0340(12) Uani 1 1 d . U . . .
H32 H 0.2112 0.8233 0.4691 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0877(5) 0.76922(18) 0.4288(3) 0.0338(12) Uani 1 1 d . U . . .
H33 H 0.0193 0.7888 0.4021 0.041 Uiso 1 1 calc R U . . .
C34 C 0.0720(5) 0.72072(18) 0.4272(3) 0.0302(12) Uani 1 1 d . U . . .
H34 H -0.0069 0.7072 0.3993 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4570(5) 0.76967(17) 0.6168(3) 0.0314(12) Uani 1 1 d . U . . .
H35 H 0.4089 0.7462 0.6377 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5753(5) 0.79130(18) 0.6619(3) 0.0320(12) Uani 1 1 d . U . . .
C37 C 0.6132(6) 0.7817(2) 0.7357(3) 0.0407(14) Uani 1 1 d . U . . .
H37 H 0.5658 0.7591 0.7586 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7208(6) 0.8052(2) 0.7764(3) 0.0476(15) Uani 1 1 d . U . . .
H38 H 0.7480 0.7994 0.8279 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7875(6) 0.8370(2) 0.7417(3) 0.0475(15) Uani 1 1 d . U . . .
H39 H 0.8628 0.8533 0.7685 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7449(6) 0.8450(2) 0.6681(3) 0.0421(14) Uani 1 1 d . U . . .
H40 H 0.7909 0.8678 0.6446 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5907(6) 0.0789(2) 0.4381(3) 0.0437(14) Uani 1 1 d . U . . .
C42 C 0.6490(7) 0.0406(2) 0.4020(4) 0.0619(18) Uani 1 1 d . U . . .
H42A H 0.7111 0.0540 0.3733 0.093 Uiso 1 1 calc R U . . .
H42B H 0.5786 0.0233 0.3689 0.093 Uiso 1 1 calc R U . . .
H42C H 0.6968 0.0188 0.4395 0.093 Uiso 1 1 calc R U . . .
C43 C 0.1726(7) 0.1079(2) 0.5051(3) 0.0482(15) Uani 1 1 d . U . . .
C44 C 0.0419(7) 0.0853(3) 0.5041(4) 0.087(3) Uani 1 1 d . U . . .
H44A H -0.0183 0.0926 0.4573 0.130 Uiso 1 1 calc R U . . .
H44B H 0.0044 0.0976 0.5453 0.130 Uiso 1 1 calc R U . . .
H44C H 0.0533 0.0508 0.5092 0.130 Uiso 1 1 calc R U . . .
C45 C 1.0623(4) 0.1019(2) 0.7207(3) 0.084(2) Uani 1 1 d G U . . .
H45 H 0.9731 0.0944 0.7233 0.101 Uiso 1 1 calc R U . . .
C46 C 1.1462(6) 0.06660(15) 0.7037(3) 0.083(2) Uani 1 1 d G U . . .
H46 H 1.1144 0.0350 0.6946 0.100 Uiso 1 1 calc R U . . .
C47 C 1.2767(5) 0.07754(18) 0.6999(3) 0.077(2) Uani 1 1 d G U . . .
H47 H 1.3341 0.0534 0.6882 0.093 Uiso 1 1 calc R U . . .
C48 C 1.3233(4) 0.1237(2) 0.7131(3) 0.080(2) Uani 1 1 d G U . . .
H48 H 1.4125 0.1312 0.7106 0.096 Uiso 1 1 calc R U . . .
C49 C 1.2394(6) 0.15899(15) 0.7302(3) 0.079(2) Uani 1 1 d G U . . .
H49 H 1.2712 0.1906 0.7392 0.095 Uiso 1 1 calc R U . . .
C50 C 1.1089(5) 0.14805(18) 0.7339(3) 0.077(2) Uani 1 1 d G U . . .
H50 H 1.0515 0.1721 0.7456 0.093 Uiso 1 1 calc R U . . .
As1 As 1.22501(6) 0.84775(2) 0.73072(3) 0.0443(2) Uani 1 1 d D . . . .
F1 F 1.1887(5) 0.90451(16) 0.7409(3) 0.1193(18) Uani 1 1 d . . . . .
F4 F 1.2642(5) 0.78964(15) 0.7216(3) 0.0962(14) Uani 1 1 d . . . . .
F2 F 1.3826(5) 0.86382(19) 0.7231(4) 0.0833(17) Uani 0.863(6) 1 d D U P A 1
F3 F 1.2836(7) 0.8413(2) 0.8232(3) 0.109(2) Uani 0.863(6) 1 d D U P A 1
F5 F 1.0753(5) 0.8284(2) 0.7405(4) 0.108(2) Uani 0.863(6) 1 d D U P A 1
F6 F 1.1810(8) 0.8511(2) 0.6385(3) 0.124(2) Uani 0.863(6) 1 d D U P A 1
F2' F 1.315(4) 0.8597(14) 0.6670(19) 0.106(7) Uani 0.137(6) 1 d D U P A 2
F3' F 1.374(3) 0.8563(15) 0.784(3) 0.109(7) Uani 0.137(6) 1 d D U P A 2
F5' F 1.156(4) 0.8475(15) 0.8063(17) 0.113(7) Uani 0.137(6) 1 d D U P A 2
F6' F 1.077(3) 0.8502(14) 0.669(2) 0.103(7) Uani 0.137(6) 1 d D U P A 2
As2 As 0.75403(8) 0.00542(2) 0.63773(4) 0.0576(3) Uani 1 1 d . . . . .
F7 F 0.8095(5) 0.02895(17) 0.7223(2) 0.1000(15) Uani 1 1 d . . . . .
F8 F 0.9007(5) -0.0208(2) 0.6392(3) 0.1250(19) Uani 1 1 d . . . . .
F9 F 0.6959(5) -0.04317(14) 0.6766(2) 0.0938(15) Uani 1 1 d . . . . .
F10 F 0.6939(6) -0.01706(17) 0.5528(2) 0.1066(17) Uani 1 1 d . . . . .
F11 F 0.6061(4) 0.03261(14) 0.6365(3) 0.0932(14) Uani 1 1 d . . . . .
F12 F 0.8080(4) 0.05495(14) 0.5976(2) 0.0753(11) Uani 1 1 d . . . . .
N1S N 0.5760(5) 0.6642(2) 0.6336(3) 0.0611(15) Uani 1 1 d . . . . .
C1S C 0.5699(6) 0.6252(3) 0.6180(3) 0.0467(15) Uani 1 1 d . U . . .
C2S C 0.5634(6) 0.5757(2) 0.5993(4) 0.0574(17) Uani 1 1 d . U . . .
H2S1 H 0.5975 0.5569 0.6436 0.086 Uiso 1 1 calc R U . . .
H2S2 H 0.6172 0.5696 0.5619 0.086 Uiso 1 1 calc R U . . .
H2S3 H 0.4709 0.5669 0.5795 0.086 Uiso 1 1 calc R U . . .
N2S N 0.9806(6) 0.8652(3) 0.9207(3) 0.081(2) Uani 1 1 d . . . . .
C3S C 0.9624(6) 0.9003(3) 0.8916(4) 0.0577(18) Uani 1 1 d . U . . .
C4S C 0.9388(8) 0.9440(3) 0.8517(6) 0.097(3) Uani 1 1 d . U . . .
H4S1 H 0.9933 0.9451 0.8137 0.145 Uiso 1 1 calc R U . . .
H4S2 H 0.9622 0.9708 0.8858 0.145 Uiso 1 1 calc R U . . .
H4S3 H 0.8447 0.9462 0.8281 0.145 Uiso 1 1 calc R 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'
F F 0.0727 0.0534 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N4 168.40(16) . 3_666
N1 Zn1 N5 95.09(17) . .
N4 Zn1 N5 91.00(17) 3_666 .
N1 Zn1 N6 96.28(17) . .
N4 Zn1 N6 93.45(17) 3_666 .
N5 Zn1 N6 91.24(18) . .
N1 Zn1 N3 92.76(15) . 3_666
N4 Zn1 N3 77.19(16) 3_666 3_666
N5 Zn1 N3 91.44(17) . 3_666
N6 Zn1 N3 170.31(16) . 3_666
N1 Zn1 N2 76.96(15) . .
N4 Zn1 N2 97.18(15) 3_666 .
N5 Zn1 N2 171.79(16) . .
N6 Zn1 N2 87.66(16) . .
N3 Zn1 N2 90.99(14) 3_666 .
C1 N1 C5 118.4(4) . .
C1 N1 Zn1 126.2(4) . .
C5 N1 Zn1 115.3(3) . .
C6 N2 C7 119.7(4) . .
C6 N2 Zn1 111.5(3) . .
C7 N2 Zn1 128.6(3) . .
C35 N3 C31 118.2(4) . .
C35 N3 Zn1 111.1(3) . 3_666
C31 N3 Zn1 130.4(3) . 3_666
C40 N4 C36 117.2(4) . .
C40 N4 Zn1 127.7(4) . 3_666
C36 N4 Zn1 115.1(3) . 3_666
C41 N5 Zn1 163.4(5) . .
C43 N6 Zn1 168.6(5) . .
N1 C1 C2 122.4(5) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 118.9(5) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.0(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 121.8(5) . .
N1 C5 C6 116.0(4) . .
C4 C5 C6 122.1(5) . .
N2 C6 C5 119.6(5) . .
N2 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C8 C7 C12 120.6(5) . .
C8 C7 N2 120.9(4) . .
C12 C7 N2 118.4(4) . .
C9 C8 C7 119.9(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 118.9(5) . .
C8 C9 C13 120.1(4) . .
C10 C9 C13 121.0(4) . .
C11 C10 C9 120.7(5) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 120.4(5) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C7 119.4(5) . .
C11 C12 H12 120.3 . .
C7 C12 H12 120.3 . .
C14 C13 C18 119.1(5) . .
C14 C13 C9 120.6(4) . .
C18 C13 C9 120.3(4) . .
C13 C14 C15 122.0(4) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C16 118.8(4) . .
C14 C15 C27 123.3(4) . .
C16 C15 C27 118.0(4) . .
C17 C16 C19 119.8(4) . .
C17 C16 C15 119.8(4) . .
C19 C16 C15 120.4(4) . .
C18 C17 C16 119.0(4) . .
C18 C17 C26 122.4(4) . .
C16 C17 C26 118.7(4) . .
C13 C18 C17 121.4(4) . .
C13 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C16 C19 C20 120.4(4) . .
C16 C19 C24 120.6(4) . .
C20 C19 C24 119.0(4) . .
C21 C20 C19 119.3(4) . .
C21 C20 C28 123.3(4) . .
C19 C20 C28 117.4(4) . .
C22 C21 C20 122.1(4) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C23 118.6(5) . .
C21 C22 C29 121.0(4) . .
C23 C22 C29 120.4(4) . .
C24 C23 C22 121.7(5) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C19 119.2(4) . .
C23 C24 C25 122.9(4) . .
C19 C24 C25 117.9(4) . .
C26 C25 C24 121.5(5) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C17 121.5(5) . .
C25 C26 H26 119.3 . .
C17 C26 H26 119.3 . .
C28 C27 C15 121.6(4) . .
C28 C27 H27 119.2 . .
C15 C27 H27 119.2 . .
C27 C28 C20 122.1(4) . .
C27 C28 H28 118.9 . .
C20 C28 H28 118.9 . .
C30 C29 C34 117.5(5) . .
C30 C29 C22 120.4(4) . .
C34 C29 C22 122.0(4) . .
C31 C30 C29 121.8(5) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C32 119.6(5) . .
C30 C31 N3 121.2(4) . .
C32 C31 N3 119.2(4) . .
C33 C32 C31 119.3(5) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 120.8(5) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C33 C34 C29 120.9(5) . .
C33 C34 H34 119.6 . .
C29 C34 H34 119.6 . .
N3 C35 C36 120.2(5) . .
N3 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
N4 C36 C37 122.3(5) . .
N4 C36 C35 116.0(4) . .
C37 C36 C35 121.7(5) . .
C36 C37 C38 119.2(6) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
C39 C38 C37 118.8(5) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C38 C39 C40 119.2(5) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
N4 C40 C39 123.2(6) . .
N4 C40 H40 118.4 . .
C39 C40 H40 118.4 . .
N5 C41 C42 179.9(8) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N6 C43 C44 178.0(7) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 120.0 . .
C46 C45 H45 120.0 . .
C50 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 H50 120.0 . .
C45 C50 H50 120.0 . .
F3' As1 F1 89.7(15) . .
F3' As1 F2' 79(2) . .
F1 As1 F2' 93.0(14) . .
F1 As1 F5 94.0(3) . .
F1 As1 F6 92.3(3) . .
F5 As1 F6 93.3(4) . .
F3' As1 F5' 90(2) . .
F1 As1 F5' 76.6(15) . .
F2' As1 F5' 165(2) . .
F3' As1 F4 89.4(15) . .
F1 As1 F4 179.0(3) . .
F2' As1 F4 87.2(14) . .
F5 As1 F4 86.5(3) . .
F6 As1 F4 88.6(3) . .
F5' As1 F4 103.0(15) . .
F1 As1 F3 91.8(3) . .
F5 As1 F3 90.5(4) . .
F6 As1 F3 174.2(4) . .
F4 As1 F3 87.3(3) . .
F3' As1 F6' 168(2) . .
F1 As1 F6' 81.2(13) . .
F2' As1 F6' 94(2) . .
F5' As1 F6' 95(2) . .
F4 As1 F6' 99.7(13) . .
F1 As1 F2 89.5(3) . .
F5 As1 F2 176.1(3) . .
F6 As1 F2 88.4(4) . .
F4 As1 F2 90.0(2) . .
F3 As1 F2 87.6(3) . .
F8 As2 F7 91.1(3) . .
F8 As2 F10 90.8(3) . .
F7 As2 F10 178.1(3) . .
F8 As2 F11 179.4(3) . .
F7 As2 F11 88.5(3) . .
F10 As2 F11 89.6(3) . .
F8 As2 F9 91.6(3) . .
F7 As2 F9 90.5(2) . .
F10 As2 F9 89.7(2) . .
F11 As2 F9 88.9(2) . .
F8 As2 F12 89.9(3) . .
F7 As2 F12 90.1(2) . .
F10 As2 F12 89.6(2) . .
F11 As2 F12 89.6(2) . .
F9 As2 F12 178.4(2) . .
N1S C1S C2S 179.2(7) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 177.5(9) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.085(4) .
Zn1 N4 2.096(4) 3_666
Zn1 N5 2.136(5) .
Zn1 N6 2.176(5) .
Zn1 N3 2.221(4) 3_666
Zn1 N2 2.228(4) .
N1 C1 1.343(6) .
N1 C5 1.347(6) .
N2 C6 1.270(6) .
N2 C7 1.439(6) .
N3 C35 1.275(6) .
N3 C31 1.430(6) .
N3 Zn1 2.221(4) 3_666
N4 C40 1.341(7) .
N4 C36 1.344(7) .
N4 Zn1 2.096(4) 3_666
N5 C41 1.124(7) .
N6 C43 1.122(7) .
C1 C2 1.382(7) .
C1 H1 0.9500 .
C2 C3 1.373(8) .
C2 H2 0.9500 .
C3 C4 1.383(7) .
C3 H3 0.9500 .
C4 C5 1.376(7) .
C4 H4 0.9500 .
C5 C6 1.465(7) .
C6 H6 0.9500 .
C7 C8 1.389(7) .
C7 C12 1.389(7) .
C8 C9 1.387(7) .
C8 H8 0.9500 .
C9 C10 1.394(7) .
C9 C13 1.488(7) .
C10 C11 1.382(7) .
C10 H10 0.9500 .
C11 C12 1.372(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.388(7) .
C13 C18 1.395(7) .
C14 C15 1.392(7) .
C14 H14 0.9500 .
C15 C16 1.426(6) .
C15 C27 1.435(7) .
C16 C17 1.417(6) .
C16 C19 1.418(7) .
C17 C18 1.401(7) .
C17 C26 1.432(7) .
C18 H18 0.9500 .
C19 C20 1.424(6) .
C19 C24 1.425(6) .
C20 C21 1.387(7) .
C20 C28 1.446(7) .
C21 C22 1.385(7) .
C21 H21 0.9500 .
C22 C23 1.398(7) .
C22 C29 1.475(7) .
C23 C24 1.392(7) .
C23 H23 0.9500 .
C24 C25 1.433(7) .
C25 C26 1.352(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.340(7) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.383(7) .
C29 C34 1.408(7) .
C30 C31 1.379(7) .
C30 H30 0.9500 .
C31 C32 1.399(7) .
C32 C33 1.373(7) .
C32 H32 0.9500 .
C33 C34 1.374(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.463(7) .
C35 H35 0.9500 .
C36 C37 1.369(7) .
C37 C38 1.377(8) .
C37 H37 0.9500 .
C38 C39 1.360(9) .
C38 H38 0.9500 .
C39 C40 1.363(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.455(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.481(10) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 H50 0.9500 .
As1 F3' 1.659(15) .
As1 F1 1.659(4) .
As1 F2' 1.666(15) .
As1 F5 1.673(5) .
As1 F6 1.676(5) .
As1 F5' 1.687(15) .
As1 F4 1.700(4) .
As1 F3 1.704(5) .
As1 F6' 1.710(15) .
As1 F2 1.712(4) .
As2 F8 1.673(5) .
As2 F7 1.688(4) .
As2 F10 1.691(4) .
As2 F11 1.697(4) .
As2 F9 1.705(4) .
As2 F12 1.720(4) .
N1S C1S 1.132(8) .
C1S C2S 1.434(9) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.121(9) .
C3S C4S 1.430(11) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C5 N1 C1 C2 -1.8(8) .
Zn1 N1 C1 C2 174.6(4) .
N1 C1 C2 C3 1.6(8) .
C1 C2 C3 C4 -0.3(8) .
C2 C3 C4 C5 -0.7(8) .
C1 N1 C5 C4 0.8(7) .
Zn1 N1 C5 C4 -176.0(4) .
C1 N1 C5 C6 -177.3(4) .
Zn1 N1 C5 C6 5.8(6) .
C3 C4 C5 N1 0.4(8) .
C3 C4 C5 C6 178.5(5) .
C7 N2 C6 C5 179.2(4) .
Zn1 N2 C6 C5 -5.1(6) .
N1 C5 C6 N2 -0.1(7) .
C4 C5 C6 N2 -178.2(5) .
C6 N2 C7 C8 40.5(7) .
Zn1 N2 C7 C8 -134.3(4) .
C6 N2 C7 C12 -140.6(5) .
Zn1 N2 C7 C12 44.6(6) .
C12 C7 C8 C9 -0.5(7) .
N2 C7 C8 C9 178.4(4) .
C7 C8 C9 C10 1.6(7) .
C7 C8 C9 C13 -178.8(4) .
C8 C9 C10 C11 -0.6(7) .
C13 C9 C10 C11 179.8(5) .
C9 C10 C11 C12 -1.5(8) .
C10 C11 C12 C7 2.6(7) .
C8 C7 C12 C11 -1.6(7) .
N2 C7 C12 C11 179.5(4) .
C8 C9 C13 C14 -40.7(7) .
C10 C9 C13 C14 138.9(5) .
C8 C9 C13 C18 139.4(5) .
C10 C9 C13 C18 -41.0(7) .
C18 C13 C14 C15 -0.3(7) .
C9 C13 C14 C15 179.8(4) .
C13 C14 C15 C16 -0.6(7) .
C13 C14 C15 C27 179.3(4) .
C14 C15 C16 C17 1.1(7) .
C27 C15 C16 C17 -178.9(4) .
C14 C15 C16 C19 179.8(4) .
C27 C15 C16 C19 -0.2(6) .
C19 C16 C17 C18 -179.3(4) .
C15 C16 C17 C18 -0.6(7) .
C19 C16 C17 C26 1.3(7) .
C15 C16 C17 C26 180.0(4) .
C14 C13 C18 C17 0.8(7) .
C9 C13 C18 C17 -179.3(4) .
C16 C17 C18 C13 -0.3(7) .
C26 C17 C18 C13 179.1(5) .
C17 C16 C19 C20 -178.7(4) .
C15 C16 C19 C20 2.5(7) .
C17 C16 C19 C24 1.0(7) .
C15 C16 C19 C24 -177.7(4) .
C16 C19 C20 C21 177.2(4) .
C24 C19 C20 C21 -2.5(7) .
C16 C19 C20 C28 -3.3(6) .
C24 C19 C20 C28 177.0(4) .
C19 C20 C21 C22 2.2(7) .
C28 C20 C21 C22 -177.2(4) .
C20 C21 C22 C23 0.3(7) .
C20 C21 C22 C29 -178.5(4) .
C21 C22 C23 C24 -2.6(7) .
C29 C22 C23 C24 176.3(4) .
C22 C23 C24 C19 2.2(7) .
C22 C23 C24 C25 -174.7(5) .
C16 C19 C24 C23 -179.4(4) .
C20 C19 C24 C23 0.4(7) .
C16 C19 C24 C25 -2.3(7) .
C20 C19 C24 C25 177.5(4) .
C23 C24 C25 C26 178.3(5) .
C19 C24 C25 C26 1.3(7) .
C24 C25 C26 C17 0.9(8) .
C18 C17 C26 C25 178.3(5) .
C16 C17 C26 C25 -2.2(7) .
C14 C15 C27 C28 178.7(5) .
C16 C15 C27 C28 -1.3(7) .
C15 C27 C28 C20 0.4(7) .
C21 C20 C28 C27 -178.7(5) .
C19 C20 C28 C27 1.9(7) .
C21 C22 C29 C30 42.0(7) .
C23 C22 C29 C30 -136.8(5) .
C21 C22 C29 C34 -139.5(5) .
C23 C22 C29 C34 41.7(7) .
C34 C29 C30 C31 0.5(7) .
C22 C29 C30 C31 179.0(4) .
C29 C30 C31 C32 -0.9(7) .
C29 C30 C31 N3 179.8(4) .
C35 N3 C31 C30 -50.6(6) .
Zn1 N3 C31 C30 121.9(4) 3_666
C35 N3 C31 C32 130.1(5) .
Zn1 N3 C31 C32 -57.5(6) 3_666
C30 C31 C32 C33 0.9(7) .
N3 C31 C32 C33 -179.8(4) .
C31 C32 C33 C34 -0.5(8) .
C32 C33 C34 C29 0.1(8) .
C30 C29 C34 C33 -0.1(7) .
C22 C29 C34 C33 -178.6(5) .
C31 N3 C35 C36 -178.9(4) .
Zn1 N3 C35 C36 7.3(6) 3_666
C40 N4 C36 C37 -1.8(7) .
Zn1 N4 C36 C37 179.4(4) 3_666
C40 N4 C36 C35 175.8(4) .
Zn1 N4 C36 C35 -3.0(5) 3_666
N3 C35 C36 N4 -3.3(7) .
N3 C35 C36 C37 174.3(5) .
N4 C36 C37 C38 1.4(8) .
C35 C36 C37 C38 -176.1(5) .
C36 C37 C38 C39 -0.9(8) .
C37 C38 C39 C40 0.9(9) .
C36 N4 C40 C39 1.9(8) .
Zn1 N4 C40 C39 -179.5(4) 3_666
C38 C39 C40 N4 -1.5(9) .
C50 C45 C46 C47 0.0 .
C45 C46 C47 C48 0.0 .
C46 C47 C48 C49 0.0 .
C47 C48 C49 C50 0.0 .
C48 C49 C50 C45 0.0 .
C46 C45 C50 C49 0.0 .
