#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:09:20 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143472 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035301.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_7035301
loop_
_publ_author_name
'Evans, Daniel A.'
'Lee, Lucia Myongwon'
'Vargas-Baca, Ignacio'
'Cowley, Alan H.'
_publ_section_title
;
 Photophysical tuning of the aggregation-induced emission of a series of
 para-substituted aryl bis(imino)acenaphthene zinc complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11984
_journal_page_last               11996
_journal_paper_doi               10.1039/c5dt01529d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H28 Cl4 F12 N4 Zn2'
_chemical_formula_sum            'C52 H28 Cl4 F12 N4 Zn2'
_chemical_formula_weight         1209.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-22 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.188(9)
_cell_angle_beta                 102.008(11)
_cell_angle_gamma                114.266(13)
_cell_formula_units_Z            2
_cell_length_a                   11.9861(17)
_cell_length_b                   14.4270(17)
_cell_length_c                   16.0295(14)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.8140
_cell_measurement_theta_min      3.5030
_cell_volume                     2376.4(6)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.1825
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         2.931
_diffrn_source                   'sealed X-ray source'
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       chip
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1127
_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)+(0.1008P)²+21.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.3387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4159
_reflns_number_total             8564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01529d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7035288--7035302.cif.'
_cod_original_cell_volume        2376.4(5)
_cod_database_code               7035301
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C -0.2452(12) 0.0557(10) 0.6055(9) 0.030(3) Uani 1 1 d . .
C2 C -0.3405(13) 0.0944(11) 0.6082(8) 0.032(3) Uani 1 1 d . .
C3 C -0.3513(17) 0.1833(13) 0.5966(10) 0.050(4) Uani 1 1 d . .
H3 H -0.2844 0.2384 0.5869 0.060 Uiso 1 1 calc R U
C4 C -0.4625(17) 0.1899(14) 0.5993(11) 0.058(5) Uani 1 1 d . .
H4 H -0.4715 0.2478 0.5872 0.069 Uiso 1 1 calc R U
C5 C -0.5596(15) 0.1144(12) 0.6191(11) 0.047(4) Uani 1 1 d . .
H5 H -0.6299 0.1245 0.6243 0.057 Uiso 1 1 calc R U
C6 C -0.5554(15) 0.0205(12) 0.6319(10) 0.044(4) Uani 1 1 d . .
C7 C -0.4458(14) 0.0100(11) 0.6231(10) 0.039(3) Uani 1 1 d . .
C8 C -0.6504(16) -0.0698(15) 0.6484(11) 0.058(5) Uani 1 1 d . .
H8 H -0.7249 -0.0687 0.6557 0.070 Uiso 1 1 calc R U
C9 C -0.6339(15) -0.1560(13) 0.6534(11) 0.049(4) Uani 1 1 d . .
H9 H -0.6984 -0.2133 0.6627 0.058 Uiso 1 1 calc R U
C10 C -0.5233(15) -0.1620(12) 0.6452(9) 0.044(4) Uani 1 1 d . .
H10 H -0.5144 -0.2223 0.6492 0.053 Uiso 1 1 calc R U
C11 C -0.4262(13) -0.0768(11) 0.6311(10) 0.036(3) Uani 1 1 d . .
C12 C -0.3020(14) -0.0551(10) 0.6189(9) 0.034(3) Uani 1 1 d . .
C13 C -0.0679(13) 0.2024(9) 0.5941(10) 0.033(3) Uani 1 1 d . .
C14 C -0.0478(14) 0.2212(10) 0.5145(10) 0.036(3) Uani 1 1 d . .
H14 H -0.0823 0.1653 0.4634 0.043 Uiso 1 1 calc R U
C15 C 0.0230(15) 0.3226(12) 0.5119(11) 0.046(4) Uani 1 1 d . .
H15 H 0.0381 0.3359 0.4594 0.055 Uiso 1 1 calc R U
C16 C 0.0716(15) 0.4043(11) 0.5875(10) 0.041(3) Uani 1 1 d . .
C17 C 0.0492(14) 0.3850(11) 0.6669(10) 0.042(4) Uani 1 1 d . .
H17 H 0.0826 0.4408 0.7179 0.051 Uiso 1 1 calc R U
C18 C -0.0208(15) 0.2851(10) 0.6691(10) 0.039(3) Uani 1 1 d . .
H18 H -0.0374 0.2720 0.7214 0.047 Uiso 1 1 calc R U
C19 C 0.1606(17) 0.5173(11) 0.5886(12) 0.049(4) Uani 1 1 d . .
C20 C -0.2768(15) -0.2077(12) 0.6285(10) 0.044(4) Uani 1 1 d . .
C21 C -0.3064(15) -0.2944(11) 0.5605(11) 0.047(4) Uani 1 1 d . .
H21 H -0.3059 -0.2883 0.5037 0.056 Uiso 1 1 calc R U
C22 C -0.3367(16) -0.3903(11) 0.5795(10) 0.047(4) Uani 1 1 d . .
H22 H -0.3552 -0.4494 0.5353 0.057 Uiso 1 1 calc R U
C23 C -0.3399(15) -0.3995(11) 0.6664(11) 0.044(4) Uani 1 1 d . .
C24 C -0.3065(16) -0.3114(11) 0.7315(10) 0.046(4) Uani 1 1 d . .
H24 H -0.3042 -0.3159 0.7890 0.055 Uiso 1 1 calc R U
C25 C -0.2759(14) -0.2146(10) 0.7127(9) 0.037(3) Uani 1 1 d . .
H25 H -0.2549 -0.1549 0.7572 0.044 Uiso 1 1 calc R U
C26 C -0.3776(18) -0.5045(13) 0.6844(14) 0.060(5) Uani 1 1 d . .
C27 C 0.3036(12) 0.0983(9) 0.8785(9) 0.028(3) Uani 1 1 d . .
C28 C 0.4288(13) 0.1309(10) 0.8647(9) 0.031(3) Uani 1 1 d . .
C29 C 0.5170(12) 0.2211(10) 0.8522(9) 0.033(3) Uani 1 1 d . .
H29 H 0.5009 0.2788 0.8510 0.040 Uiso 1 1 calc R U
C30 C 0.6332(14) 0.2245(11) 0.8411(10) 0.040(3) Uani 1 1 d . .
H30 H 0.6897 0.2830 0.8278 0.049 Uiso 1 1 calc R U
C31 C 0.6649(14) 0.1442(10) 0.8493(10) 0.038(3) Uani 1 1 d . .
H31 H 0.7446 0.1517 0.8460 0.046 Uiso 1 1 calc R U
C32 C 0.5773(13) 0.0504(11) 0.8627(9) 0.035(3) Uani 1 1 d . .
C33 C 0.4611(13) 0.0471(9) 0.8700(9) 0.032(3) Uani 1 1 d . .
C34 C 0.5951(14) -0.0365(11) 0.8740(9) 0.038(3) Uani 1 1 d . .
H34 H 0.6717 -0.0370 0.8714 0.045 Uiso 1 1 calc R U
C35 C 0.5021(15) -0.1224(12) 0.8891(10) 0.042(4) Uani 1 1 d . .
H35 H 0.5181 -0.1788 0.8970 0.050 Uiso 1 1 calc R U
C36 C 0.3842(15) -0.1267(11) 0.8929(10) 0.040(3) Uani 1 1 d . .
H36 H 0.3229 -0.1855 0.9028 0.047 Uiso 1 1 calc R U
C37 C 0.3596(13) -0.0437(9) 0.8817(8) 0.027(3) Uani 1 1 d . .
C38 C 0.2561(14) -0.0152(10) 0.8843(9) 0.033(3) Uani 1 1 d . .
C39 C 0.2651(13) 0.2471(10) 0.8838(10) 0.034(3) Uani 1 1 d . .
C40 C 0.2783(15) 0.3202(11) 0.9567(10) 0.042(4) Uani 1 1 d . .
H40 H 0.2624 0.2997 1.0069 0.051 Uiso 1 1 calc R U
C41 C 0.3151(15) 0.4237(10) 0.9554(10) 0.041(3) Uani 1 1 d . .
H41 H 0.3306 0.4742 1.0062 0.049 Uiso 1 1 calc R U
C42 C 0.3290(15) 0.4525(10) 0.8789(10) 0.043(4) Uani 1 1 d . .
C43 C 0.3087(15) 0.3784(10) 0.8037(10) 0.041(3) Uani 1 1 d . .
H43 H 0.3184 0.3981 0.7522 0.049 Uiso 1 1 calc R U
C44 C 0.2732(14) 0.2728(10) 0.8052(9) 0.037(3) Uani 1 1 d . .
H44 H 0.2555 0.2215 0.7543 0.045 Uiso 1 1 calc R U
C45 C 0.3699(17) 0.5634(12) 0.8762(12) 0.053(4) Uani 1 1 d . .
C46 C 0.0912(13) -0.1764(9) 0.8841(10) 0.033(3) Uani 1 1 d . .
C47 C 0.0785(13) -0.2089(9) 0.9594(9) 0.030(3) Uani 1 1 d . .
H47 H 0.1032 -0.1600 1.0135 0.037 Uiso 1 1 calc R U
C48 C 0.0277(14) -0.3170(11) 0.9525(9) 0.038(3) Uani 1 1 d . .
H48 H 0.0170 -0.3412 1.0021 0.046 Uiso 1 1 calc R U
C49 C -0.0069(15) -0.3882(11) 0.8706(10) 0.039(3) Uani 1 1 d . .
C50 C 0.0035(15) -0.3543(11) 0.7971(10) 0.042(3) Uani 1 1 d . .
H50 H -0.0244 -0.4029 0.7422 0.050 Uiso 1 1 calc R U
C51 C 0.0562(14) -0.2463(10) 0.8043(10) 0.039(3) Uani 1 1 d . .
H51 H 0.0674 -0.2222 0.7547 0.047 Uiso 1 1 calc R U
C52 C -0.0572(17) -0.5051(12) 0.8647(11) 0.051(4) Uani 1 1 d . .
Cl1 Cl -0.1355(3) -0.1139(3) 0.4408(2) 0.0368(8) Uani 1 1 d . .
Cl2 Cl 0.0590(4) -0.0593(3) 0.6876(2) 0.0405(8) Uani 1 1 d . .
Cl3 Cl -0.0721(3) 0.0850(3) 0.8228(2) 0.0340(7) Uani 1 1 d . .
Cl4 Cl 0.1316(3) 0.1111(2) 1.0619(2) 0.0334(7) Uani 1 1 d . .
F1 F 0.2854(10) 0.5442(8) 0.6224(8) 0.073(3) Uani 1 1 d . .
F2 F 0.1383(11) 0.5888(7) 0.6371(7) 0.067(3) Uani 1 1 d . .
F3 F 0.1459(10) 0.5312(7) 0.5067(7) 0.059(3) Uani 1 1 d . .
F4 F -0.3456(11) -0.4998(7) 0.7685(7) 0.065(3) Uani 1 1 d . .
F5 F -0.3211(11) -0.5571(7) 0.6441(8) 0.069(3) Uani 1 1 d . .
F6 F -0.5024(10) -0.5704(7) 0.6480(7) 0.064(3) Uani 1 1 d . .
F7 F 0.2838(10) 0.5822(7) 0.8278(8) 0.079(4) Uani 1 1 d . .
F8 F 0.4721(12) 0.6008(8) 0.8437(9) 0.089(4) Uani 1 1 d . .
F9 F 0.4127(12) 0.6323(7) 0.9558(7) 0.076(4) Uani 1 1 d . .
F10 F -0.1291(10) -0.5664(6) 0.7823(6) 0.055(2) Uani 1 1 d . .
F11 F -0.1243(11) -0.5331(7) 0.9221(7) 0.063(3) Uani 1 1 d . .
F12 F 0.0412(10) -0.5308(7) 0.8881(7) 0.064(3) Uani 1 1 d . .
N1 N -0.1355(11) 0.0929(8) 0.5973(8) 0.035(3) Uani 1 1 d . .
N2 N -0.2366(12) -0.1041(9) 0.6126(8) 0.037(3) Uani 1 1 d . .
N3 N 0.2319(11) 0.1414(8) 0.8902(7) 0.030(2) Uani 1 1 d . .
N4 N 0.1419(10) -0.0649(8) 0.8891(7) 0.028(2) Uani 1 1 d . .
Zn1 Zn -0.05627(18) -0.01425(14) 0.58895(12) 0.0341(5) Uani 1 1 d . .
Zn2 Zn 0.05080(18) 0.03168(14) 0.90809(12) 0.0326(5) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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_3
N1 C1 C2 135.1(12) .
N1 C1 C12 118.1(12) .
C2 C1 C12 106.8(11) .
C3 C2 C7 119.2(14) .
C3 C2 C1 135.8(14) .
C7 C2 C1 104.9(11) .
C2 C3 C4 119.4(16) .
C5 C4 C3 122.4(16) .
C4 C5 C6 121.3(14) .
C7 C6 C5 116.5(15) .
C7 C6 C8 114.0(14) .
C5 C6 C8 129.4(14) .
C11 C7 C6 124.8(13) .
C11 C7 C2 114.2(13) .
C6 C7 C2 120.9(14) .
C9 C8 C6 121.6(15) .
C8 C9 C10 122.2(15) .
C11 C10 C9 119.4(15) .
C10 C11 C7 118.0(13) .
C10 C11 C12 134.9(13) .
C7 C11 C12 107.1(12) .
N2 C12 C11 137.1(13) .
N2 C12 C1 115.9(12) .
C11 C12 C1 106.9(11) .
C18 C13 C14 120.5(12) .
C18 C13 N1 120.6(12) .
C14 C13 N1 118.8(12) .
C15 C14 C13 119.6(14) .
C14 C15 C16 119.5(14) .
C17 C16 C15 120.7(14) .
C17 C16 C19 118.6(14) .
C15 C16 C19 120.6(14) .
C18 C17 C16 119.7(14) .
C17 C18 C13 120.0(14) .
F1 C19 F2 106.7(14) .
F1 C19 F3 106.1(14) .
F2 C19 F3 106.8(12) .
F1 C19 C16 112.9(12) .
F2 C19 C16 111.7(13) .
F3 C19 C16 112.2(13) .
C25 C20 C21 122.0(14) .
C25 C20 N2 118.1(14) .
C21 C20 N2 119.8(14) .
C22 C21 C20 118.1(15) .
C21 C22 C23 120.6(14) .
C24 C23 C22 119.1(13) .
C24 C23 C26 121.3(15) .
C22 C23 C26 119.6(15) .
C23 C24 C25 120.4(14) .
C20 C25 C24 119.7(14) .
F4 C26 F6 108.6(15) .
F4 C26 F5 107.1(14) .
F6 C26 F5 102.7(15) .
F4 C26 C23 114.1(16) .
F6 C26 C23 113.1(15) .
F5 C26 C23 110.4(14) .
N3 C27 C28 136.5(11) .
N3 C27 C38 116.4(11) .
C28 C27 C38 107.0(11) .
C29 C28 C33 118.1(12) .
C29 C28 C27 134.8(12) .
C33 C28 C27 107.1(11) .
C28 C29 C30 118.7(12) .
C31 C30 C29 122.4(12) .
C30 C31 C32 120.5(13) .
C34 C32 C33 116.1(13) .
C34 C32 C31 127.7(13) .
C33 C32 C31 116.1(12) .
C32 C33 C28 124.1(12) .
C32 C33 C37 123.3(12) .
C28 C33 C37 112.6(12) .
C35 C34 C32 121.7(13) .
C34 C35 C36 121.7(13) .
C37 C36 C35 119.8(13) .
C36 C37 C33 117.2(12) .
C36 C37 C38 136.9(13) .
C33 C37 C38 105.7(11) .
N4 C38 C37 133.9(12) .
N4 C38 C27 118.7(11) .
C37 C38 C27 107.4(12) .
C44 C39 C40 120.8(12) .
C44 C39 N3 121.3(12) .
C40 C39 N3 117.7(12) .
C41 C40 C39 120.1(14) .
C40 C41 C42 120.0(14) .
C41 C42 C43 120.3(12) .
C41 C42 C45 121.0(14) .
C43 C42 C45 118.6(14) .
C42 C43 C44 119.8(14) .
C39 C44 C43 118.6(13) .
F7 C45 F9 105.3(14) .
F7 C45 F8 104.5(14) .
F9 C45 F8 103.0(14) .
F7 C45 C42 116.3(15) .
F9 C45 C42 114.0(14) .
F8 C45 C42 112.4(14) .
C47 C46 C51 121.8(11) .
C47 C46 N4 119.6(12) .
C51 C46 N4 118.6(12) .
C46 C47 C48 118.5(12) .
C49 C48 C47 119.4(12) .
C50 C49 C48 120.9(13) .
C50 C49 C52 120.2(14) .
C48 C49 C52 118.9(12) .
C49 C50 C51 119.6(14) .
C46 C51 C50 119.8(13) .
F10 C52 F11 109.8(13) .
F10 C52 F12 106.5(13) .
F11 C52 F12 104.6(13) .
F10 C52 C49 112.1(13) .
F11 C52 C49 111.9(13) .
F12 C52 C49 111.6(14) .
Zn1 Cl1 Zn1 90.04(13) 2_556
Zn2 Cl4 Zn2 92.94(13) 2_557
C1 N1 C13 121.8(11) .
C1 N1 Zn1 114.8(9) .
C13 N1 Zn1 123.4(8) .
C12 N2 C20 121.2(12) .
C12 N2 Zn1 114.0(9) .
C20 N2 Zn1 124.6(9) .
C27 N3 C39 121.4(11) .
C27 N3 Zn2 112.6(8) .
C39 N3 Zn2 125.8(9) .
C38 N4 C46 118.7(11) .
C38 N4 Zn2 113.9(8) .
C46 N4 Zn2 127.3(8) .
N1 Zn1 N2 77.0(4) .
N1 Zn1 Cl2 134.8(3) .
N2 Zn1 Cl2 94.9(3) .
N1 Zn1 Cl1 106.7(3) .
N2 Zn1 Cl1 91.9(3) .
Cl2 Zn1 Cl1 118.11(14) .
N1 Zn1 Cl1 92.3(3) 2_556
N2 Zn1 Cl1 169.2(3) 2_556
Cl2 Zn1 Cl1 93.60(14) 2_556
Cl1 Zn1 Cl1 89.96(13) 2_556
N4 Zn2 N3 77.7(4) .
N4 Zn2 Cl3 137.4(3) .
N3 Zn2 Cl3 94.7(3) .
N4 Zn2 Cl4 103.3(3) .
N3 Zn2 Cl4 90.8(3) .
Cl3 Zn2 Cl4 118.84(13) .
N4 Zn2 Cl4 92.5(3) 2_557
N3 Zn2 Cl4 169.2(3) 2_557
Cl3 Zn2 Cl4 95.68(13) 2_557
Cl4 Zn2 Cl4 87.06(13) 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.245(16) .
C1 C2 1.468(18) .
C1 C12 1.529(17) .
C2 C3 1.378(19) .
C2 C7 1.445(19) .
C3 C4 1.38(2) .
C4 C5 1.37(2) .
C5 C6 1.42(2) .
C6 C7 1.42(2) .
C6 C8 1.44(2) .
C7 C11 1.385(19) .
C8 C9 1.35(2) .
C9 C10 1.40(2) .
C10 C11 1.39(2) .
C11 C12 1.453(19) .
C12 N2 1.261(17) .
C13 C18 1.377(19) .
C13 C14 1.395(18) .
C13 N1 1.465(15) .
C14 C15 1.368(18) .
C15 C16 1.37(2) .
C16 C17 1.40(2) .
C16 C19 1.53(2) .
C17 C18 1.348(19) .
C19 F1 1.342(19) .
C19 F2 1.340(18) .
C19 F3 1.345(19) .
C20 C25 1.368(19) .
C20 C21 1.38(2) .
C20 N2 1.452(17) .
C21 C22 1.381(19) .
C22 C23 1.43(2) .
C23 C24 1.36(2) .
C23 C26 1.49(2) .
C24 C25 1.391(18) .
C26 F4 1.31(2) .
C26 F6 1.33(2) .
C26 F5 1.38(2) .
C27 N3 1.278(16) .
C27 C28 1.453(18) .
C27 C38 1.523(17) .
C28 C29 1.376(17) .
C28 C33 1.422(18) .
C29 C30 1.423(19) .
C30 C31 1.376(19) .
C31 C32 1.414(19) .
C32 C34 1.388(19) .
C32 C33 1.403(19) .
C33 C37 1.448(17) .
C34 C35 1.38(2) .
C35 C36 1.40(2) .
C36 C37 1.375(17) .
C37 C38 1.464(18) .
C38 N4 1.283(17) .
C39 C44 1.380(18) .
C39 C40 1.376(19) .
C39 N3 1.437(15) .
C40 C41 1.377(18) .
C41 C42 1.38(2) .
C42 C43 1.38(2) .
C42 C45 1.480(18) .
C43 C44 1.409(18) .
C45 F7 1.30(2) .
C45 F9 1.335(19) .
C45 F8 1.37(2) .
C46 C47 1.378(18) .
C46 C51 1.36(2) .
C46 N4 1.448(15) .
C47 C48 1.397(17) .
C48 C49 1.39(2) .
C49 C50 1.355(18) .
C49 C52 1.519(19) .
C50 C51 1.394(18) .
C52 F10 1.340(19) .
C52 F11 1.347(17) .
C52 F12 1.37(2) .
Cl1 Zn1 2.337(4) .
Cl1 Zn1 2.484(4) 2_556
Cl2 Zn1 2.234(4) .
Cl3 Zn2 2.249(4) .
Cl4 Zn2 2.350(4) .
Cl4 Zn2 2.512(4) 2_557
N1 Zn1 2.121(11) .
N2 Zn1 2.166(12) .
N3 Zn2 2.209(10) .
N4 Zn2 2.117(10) .
Zn1 Cl1 2.484(4) 2_556
Zn2 Cl4 2.512(4) 2_557
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
N1 C1 C2 C3 6(3)
C12 C1 C2 C3 -176.1(16)
N1 C1 C2 C7 -177.7(16)
C12 C1 C2 C7 0.4(14)
C7 C2 C3 C4 0(2)
C1 C2 C3 C4 176.1(16)
C2 C3 C4 C5 4(3)
C3 C4 C5 C6 -5(3)
C4 C5 C6 C7 0(2)
C4 C5 C6 C8 -176.3(16)
C5 C6 C7 C11 -178.4(14)
C8 C6 C7 C11 -1(2)
C5 C6 C7 C2 4(2)
C8 C6 C7 C2 -178.7(13)
C3 C2 C7 C11 178.0(13)
C1 C2 C7 C11 0.8(17)
C3 C2 C7 C6 -4(2)
C1 C2 C7 C6 178.4(13)
C7 C6 C8 C9 -1(2)
C5 C6 C8 C9 175.7(16)
C6 C8 C9 C10 2(3)
C8 C9 C10 C11 0(2)
C9 C10 C11 C7 -2(2)
C9 C10 C11 C12 -179.3(16)
C6 C7 C11 C10 3(2)
C2 C7 C11 C10 -179.8(13)
C6 C7 C11 C12 -179.1(14)
C2 C7 C11 C12 -1.7(17)
C10 C11 C12 N2 4(3)
C7 C11 C12 N2 -174.1(17)
C10 C11 C12 C1 179.4(16)
C7 C11 C12 C1 1.8(15)
N1 C1 C12 N2 -6(2)
C2 C1 C12 N2 175.5(12)
N1 C1 C12 C11 177.1(13)
C2 C1 C12 C11 -1.4(15)
C18 C13 C14 C15 2(2)
N1 C13 C14 C15 -175.4(12)
C13 C14 C15 C16 -1(2)
C14 C15 C16 C17 0(2)
C14 C15 C16 C19 174.8(14)
C15 C16 C17 C18 0(2)
C19 C16 C17 C18 -175.1(14)
C16 C17 C18 C13 1(2)
C14 C13 C18 C17 -2(2)
N1 C13 C18 C17 175.2(13)
C17 C16 C19 F1 77.7(18)
C15 C16 C19 F1 -97.3(18)
C17 C16 C19 F2 -43(2)
C15 C16 C19 F2 142.4(15)
C17 C16 C19 F3 -162.5(13)
C15 C16 C19 F3 22(2)
C25 C20 C21 C22 0(2)
N2 C20 C21 C22 176.2(14)
C20 C21 C22 C23 1(3)
C21 C22 C23 C24 -3(3)
C21 C22 C23 C26 177.7(16)
C22 C23 C24 C25 3(3)
C26 C23 C24 C25 -177.7(15)
C21 C20 C25 C24 -1(2)
N2 C20 C25 C24 -176.3(14)
C23 C24 C25 C20 -1(2)
C24 C23 C26 F4 -16(2)
C22 C23 C26 F4 163.0(16)
C24 C23 C26 F6 109(2)
C22 C23 C26 F6 -72(2)
C24 C23 C26 F5 -136.8(17)
C22 C23 C26 F5 42(2)
N3 C27 C28 C29 -6(3)
C38 C27 C28 C29 177.9(16)
N3 C27 C28 C33 171.2(16)
C38 C27 C28 C33 -4.9(15)
C33 C28 C29 C30 3(2)
C27 C28 C29 C30 179.7(15)
C28 C29 C30 C31 -5(2)
C29 C30 C31 C32 5(2)
C30 C31 C32 C34 -178.6(15)
C30 C31 C32 C33 -2(2)
C34 C32 C33 C28 176.8(13)
C31 C32 C33 C28 0(2)
C34 C32 C33 C37 -5(2)
C31 C32 C33 C37 178.5(13)
C29 C28 C33 C32 0(2)
C27 C28 C33 C32 -177.9(13)
C29 C28 C33 C37 -179.0(12)
C27 C28 C33 C37 3.3(16)
C33 C32 C34 C35 2(2)
C31 C32 C34 C35 178.2(15)
C32 C34 C35 C36 1(2)
C34 C35 C36 C37 0(2)
C35 C36 C37 C33 -2(2)
C35 C36 C37 C38 -176.9(15)
C32 C33 C37 C36 5(2)
C28 C33 C37 C36 -176.2(13)
C32 C33 C37 C38 -178.9(13)
C28 C33 C37 C38 -0.1(15)
C36 C37 C38 N4 -9(3)
C33 C37 C38 N4 176.1(15)
C36 C37 C38 C27 172.0(16)
C33 C37 C38 C27 -2.9(14)
N3 C27 C38 N4 8.7(19)
C28 C27 C38 N4 -174.2(12)
N3 C27 C38 C37 -172.1(12)
C28 C27 C38 C37 4.9(15)
C44 C39 C40 C41 -8(2)
N3 C39 C40 C41 177.4(13)
C39 C40 C41 C42 5(2)
C40 C41 C42 C43 -1(3)
C40 C41 C42 C45 -179.3(15)
C41 C42 C43 C44 0(2)
C45 C42 C43 C44 178.2(15)
C40 C39 C44 C43 7(2)
N3 C39 C44 C43 -178.8(13)
C42 C43 C44 C39 -3(2)
C41 C42 C45 F7 -111.6(19)
C43 C42 C45 F7 70(2)
C41 C42 C45 F9 11(2)
C43 C42 C45 F9 -166.7(16)
C41 C42 C45 F8 128.0(17)
C43 C42 C45 F8 -50(2)
C51 C46 C47 C48 0(2)
N4 C46 C47 C48 179.1(12)
C46 C47 C48 C49 1(2)
C47 C48 C49 C50 -3(2)
C47 C48 C49 C52 177.7(14)
C48 C49 C50 C51 4(2)
C52 C49 C50 C51 -176.6(14)
C47 C46 C51 C50 1(2)
N4 C46 C51 C50 -178.1(13)
C49 C50 C51 C46 -3(2)
C50 C49 C52 F10 -23(2)
C48 C49 C52 F10 156.8(14)
C50 C49 C52 F11 -146.7(15)
C48 C49 C52 F11 33(2)
C50 C49 C52 F12 96.5(18)
C48 C49 C52 F12 -83.8(17)
C2 C1 N1 C13 5(3)
C12 C1 N1 C13 -173.1(12)
C2 C1 N1 Zn1 -175.4(13)
C12 C1 N1 Zn1 6.7(16)
C18 C13 N1 C1 71.5(19)
C14 C13 N1 C1 -110.8(16)
C18 C13 N1 Zn1 -108.3(13)
C14 C13 N1 Zn1 69.4(15)
C11 C12 N2 C20 -8(3)
C1 C12 N2 C20 176.8(12)
C11 C12 N2 Zn1 177.6(15)
C1 C12 N2 Zn1 2.1(16)
C25 C20 N2 C12 -66.9(19)
C21 C20 N2 C12 117.2(17)
C25 C20 N2 Zn1 107.2(14)
C21 C20 N2 Zn1 -68.6(18)
C28 C27 N3 C39 6(2)
C38 C27 N3 C39 -178.3(12)
C28 C27 N3 Zn2 -179.3(14)
C38 C27 N3 Zn2 -3.4(15)
C44 C39 N3 C27 63.4(19)
C40 C39 N3 C27 -121.8(15)
C44 C39 N3 Zn2 -110.8(13)
C40 C39 N3 Zn2 64.0(17)
C37 C38 N4 C46 -6(2)
C27 C38 N4 C46 172.8(11)
C37 C38 N4 Zn2 172.0(13)
C27 C38 N4 Zn2 -9.1(16)
C47 C46 N4 C38 107.2(15)
C51 C46 N4 C38 -73.5(18)
C47 C46 N4 Zn2 -70.6(16)
C51 C46 N4 Zn2 108.8(13)
