#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103456.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_7103456
loop_
_publ_author_name
'Kühn, Elisabeth'
'Bulach, Véronique'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: control of pore size and polarity in 3-D
 hexagonal coordination networks based on porphyrins and a zinc cation.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5104
_journal_page_last               5106
_journal_paper_doi               10.1039/b812831f
_journal_year                    2008
_chemical_formula_sum            'C45 H25 Cl3 F6 N6 Zn'
_chemical_formula_weight         935.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.433(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0482(11)
_cell_length_b                   14.1382(10)
_cell_length_c                   17.2892(11)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.95
_cell_measurement_theta_min      2.44
_cell_volume                     4084.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1814
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22805
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2781
_reflns_number_gt                3675
_reflns_number_total             9223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812831f.txt
_cod_data_source_block           e878a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103456
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55123(5) 0.24509(7) 0.16754(5) 0.0280(3) Uani 1 1 d . . .
N1 N 0.5885(4) 0.1796(4) 0.2763(3) 0.0298(15) Uani 1 1 d . . .
N2 N 0.6025(4) 0.1361(5) 0.1169(3) 0.0295(15) Uani 1 1 d . . .
N3 N 0.4878(4) 0.2807(4) 0.0561(4) 0.0279(15) Uani 1 1 d . . .
N4 N 0.4670(3) 0.3178(5) 0.2152(4) 0.0299(15) Uani 1 1 d . . .
C1 C 0.5696(5) 0.2075(6) 0.3475(5) 0.0340(19) Uani 1 1 d . . .
C2 C 0.6179(5) 0.1531(6) 0.4100(5) 0.038(2) Uani 1 1 d . . .
H2 H 0.6173 0.1580 0.4647 0.046 Uiso 1 1 calc R . .
C3 C 0.6643(5) 0.0939(6) 0.3770(5) 0.037(2) Uani 1 1 d . . .
H3 H 0.7020 0.0499 0.4042 0.045 Uiso 1 1 calc R . .
C4 C 0.6459(5) 0.1100(5) 0.2931(5) 0.0314(19) Uani 1 1 d . . .
C5 C 0.6778(5) 0.0618(6) 0.2366(5) 0.0317(19) Uani 1 1 d . . .
C6 C 0.6578(4) 0.0710(5) 0.1545(4) 0.0292(18) Uani 1 1 d . . .
C7 C 0.6885(5) 0.0169(6) 0.0976(5) 0.040(2) Uani 1 1 d . . .
H7 H 0.7282 -0.0311 0.1089 0.048 Uiso 1 1 calc R . .
C8 C 0.6523(5) 0.0451(6) 0.0259(5) 0.041(2) Uani 1 1 d . . .
H8 H 0.6600 0.0200 -0.0230 0.049 Uiso 1 1 calc R . .
C9 C 0.5988(5) 0.1212(6) 0.0369(5) 0.0325(19) Uani 1 1 d . . .
C10 C 0.5483(5) 0.1712(6) -0.0241(4) 0.0328(19) Uani 1 1 d . . .
C11 C 0.4965(4) 0.2435(6) -0.0139(4) 0.0298(17) Uani 1 1 d . . .
C12 C 0.4416(5) 0.2889(6) -0.0777(5) 0.038(2) Uani 1 1 d . . .
H12 H 0.4347 0.2751 -0.1324 0.045 Uiso 1 1 calc R . .
C13 C 0.4017(5) 0.3554(6) -0.0433(5) 0.041(2) Uani 1 1 d . . .
H13 H 0.3624 0.3980 -0.0699 0.049 Uiso 1 1 calc R . .
C14 C 0.4298(4) 0.3495(6) 0.0399(5) 0.0332(19) Uani 1 1 d . . .
C15 C 0.3995(4) 0.4034(5) 0.0965(5) 0.0289(18) Uani 1 1 d . . .
C16 C 0.4161(4) 0.3874(5) 0.1773(4) 0.0285(18) Uani 1 1 d . . .
C17 C 0.3824(5) 0.4393(6) 0.2338(5) 0.036(2) Uani 1 1 d . . .
H17 H 0.3453 0.4900 0.2230 0.044 Uiso 1 1 calc R . .
C18 C 0.4132(5) 0.4028(6) 0.3051(5) 0.039(2) Uani 1 1 d . . .
H18 H 0.4016 0.4232 0.3540 0.047 Uiso 1 1 calc R . .
C19 C 0.4662(5) 0.3284(6) 0.2946(5) 0.0337(19) Uani 1 1 d . . .
C20 C 0.5136(4) 0.2745(6) 0.3563(5) 0.0321(19) Uani 1 1 d . . .
C21 C 0.7384(5) -0.0135(6) 0.2660(4) 0.0313(19) Uani 1 1 d . . .
C22 C 0.7191(5) -0.1084(6) 0.2707(5) 0.046(2) Uani 1 1 d . . .
H22 H 0.6649 -0.1285 0.2576 0.055 Uiso 1 1 calc R . .
C23 C 0.6257(5) 0.4395(6) 0.1895(5) 0.0339(19) Uani 1 1 d . . .
H23 H 0.5710 0.4572 0.1749 0.041 Uiso 1 1 calc R . .
N5 N 0.6438(4) 0.3491(5) 0.1865(4) 0.0304(15) Uani 1 1 d . . .
C24 C 0.7207(5) 0.3270(6) 0.2053(5) 0.043(2) Uani 1 1 d . . .
H24 H 0.7352 0.2625 0.2021 0.052 Uiso 1 1 calc R . .
C25 C 0.8185(5) 0.0098(6) 0.2872(5) 0.038(2) Uani 1 1 d . . .
H25 H 0.8351 0.0738 0.2858 0.045 Uiso 1 1 calc R . .
C26 C 0.5504(4) 0.1412(6) -0.1071(4) 0.0298(18) Uani 1 1 d . . .
C27 C 0.5807(6) 0.2013(6) -0.1574(5) 0.047(2) Uani 1 1 d . . .
H27 H 0.6023 0.2608 -0.1386 0.057 Uiso 1 1 calc R . .
C28 C 0.5799(6) 0.1749(7) -0.2361(5) 0.052(3) Uani 1 1 d . . .
H28 H 0.6011 0.2162 -0.2701 0.062 Uiso 1 1 calc R . .
C29 C 0.5490(5) 0.0911(7) -0.2628(5) 0.040(2) Uani 1 1 d . . .
C30 C 0.5453(6) 0.0630(8) -0.3473(6) 0.055(3) Uani 1 1 d . . .
F1 F 0.5635(4) -0.0283(5) -0.3538(3) 0.085(2) Uani 1 1 d . . .
F2 F 0.4735(4) 0.0762(5) -0.3920(3) 0.088(2) Uani 1 1 d . . .
F3 F 0.5953(4) 0.1106(5) -0.3815(3) 0.081(2) Uani 1 1 d . . .
C31 C 0.5198(5) 0.0288(6) -0.2135(5) 0.037(2) Uani 1 1 d . . .
H31 H 0.4998 -0.0314 -0.2322 0.045 Uiso 1 1 calc R . .
C32 C 0.5203(5) 0.0555(6) -0.1379(5) 0.037(2) Uani 1 1 d . . .
H32 H 0.4990 0.0133 -0.1047 0.044 Uiso 1 1 calc R . .
C33 C 0.3445(4) 0.4820(6) 0.0646(4) 0.0286(18) Uani 1 1 d . . .
C34 C 0.3686(5) 0.5593(6) 0.0274(5) 0.039(2) Uani 1 1 d . . .
H34 H 0.4225 0.5634 0.0209 0.047 Uiso 1 1 calc R . .
C35 C 0.3163(5) 0.6307(6) -0.0005(5) 0.043(2) Uani 1 1 d . . .
H35 H 0.3356 0.6824 -0.0265 0.052 Uiso 1 1 calc R . .
N6 N 0.2409(5) 0.6317(5) 0.0065(4) 0.0442(19) Uani 1 1 d . . .
C36 C 0.2153(5) 0.5572(7) 0.0435(5) 0.044(2) Uani 1 1 d . . .
H36 H 0.1609 0.5561 0.0490 0.053 Uiso 1 1 calc R . .
C37 C 0.2642(5) 0.4823(6) 0.0739(5) 0.040(2) Uani 1 1 d . . .
H37 H 0.2439 0.4319 0.1006 0.048 Uiso 1 1 calc R . .
C38 C 0.4989(5) 0.2942(6) 0.4373(4) 0.0312(19) Uani 1 1 d . . .
C39 C 0.5518(5) 0.3443(7) 0.4918(5) 0.045(2) Uani 1 1 d . . .
H39 H 0.6014 0.3638 0.4799 0.054 Uiso 1 1 calc R . .
C40 C 0.5334(6) 0.3676(7) 0.5658(5) 0.054(3) Uani 1 1 d . . .
H40 H 0.5695 0.4040 0.6030 0.065 Uiso 1 1 calc R . .
C41 C 0.4630(5) 0.3368(6) 0.5827(5) 0.043(2) Uani 1 1 d . . .
C42 C 0.4399(8) 0.3697(8) 0.6570(7) 0.063(3) Uani 1 1 d . . .
F4 F 0.4033(5) 0.4536(6) 0.6491(4) 0.102(3) Uani 1 1 d . . .
F5 F 0.3925(5) 0.3095(5) 0.6839(4) 0.106(3) Uani 1 1 d . . .
F6 F 0.5010(4) 0.3807(5) 0.7170(3) 0.086(2) Uani 1 1 d . . .
C43 C 0.4089(6) 0.2850(7) 0.5300(5) 0.050(3) Uani 1 1 d . . .
H43 H 0.3598 0.2643 0.5424 0.060 Uiso 1 1 calc R . .
C44 C 0.4290(6) 0.2640(7) 0.4573(5) 0.049(2) Uani 1 1 d . . .
H44 H 0.3928 0.2273 0.4202 0.059 Uiso 1 1 calc R . .
C45 C 0.8041(10) 0.3562(12) 0.6692(10) 0.1284(9) Uani 1 1 d . . .
H45 H 0.8636 0.3596 0.6860 0.154 Uiso 1 1 calc R . .
Cl1 Cl 0.7659(3) 0.4715(3) 0.6630(3) 0.1284(9) Uani 1 1 d . . .
Cl2 Cl 0.7805(2) 0.3081(3) 0.5708(3) 0.1284(9) Uani 1 1 d . . .
Cl3 Cl 0.7679(3) 0.2901(3) 0.7350(3) 0.1284(9) 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 0.0033 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'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N4 158.9(2) . . ?
N2 Zn1 N3 88.5(2) . . ?
N4 Zn1 N3 88.6(2) . . ?
N2 Zn1 N1 88.4(2) . . ?
N4 Zn1 N1 88.4(2) . . ?
N3 Zn1 N1 163.1(2) . . ?
N2 Zn1 N5 102.6(2) . . ?
N4 Zn1 N5 98.5(2) . . ?
N3 Zn1 N5 102.0(2) . . ?
N1 Zn1 N5 94.8(2) . . ?
C4 N1 C1 107.2(6) . . ?
C4 N1 Zn1 125.9(5) . . ?
C1 N1 Zn1 126.3(5) . . ?
C6 N2 C9 105.0(6) . . ?
C6 N2 Zn1 127.4(5) . . ?
C9 N2 Zn1 126.9(5) . . ?
C11 N3 C14 107.1(6) . . ?
C11 N3 Zn1 127.4(5) . . ?
C14 N3 Zn1 125.5(5) . . ?
C19 N4 C16 105.3(6) . . ?
C19 N4 Zn1 126.5(5) . . ?
C16 N4 Zn1 125.6(5) . . ?
C20 C1 N1 125.6(7) . . ?
C20 C1 C2 126.1(8) . . ?
N1 C1 C2 108.4(7) . . ?
C3 C2 C1 107.9(7) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.4(7) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 124.3(7) . . ?
N1 C4 C3 109.2(7) . . ?
C5 C4 C3 126.5(7) . . ?
C4 C5 C6 128.2(7) . . ?
C4 C5 C21 116.7(7) . . ?
C6 C5 C21 115.1(7) . . ?
N2 C6 C5 123.1(7) . . ?
N2 C6 C7 110.0(7) . . ?
C5 C6 C7 127.0(7) . . ?
C8 C7 C6 108.4(7) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 106.7(7) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 124.6(7) . . ?
N2 C9 C8 109.8(7) . . ?
C10 C9 C8 125.5(7) . . ?
C11 C10 C9 125.8(7) . . ?
C11 C10 C26 117.8(7) . . ?
C9 C10 C26 116.4(7) . . ?
N3 C11 C10 125.8(7) . . ?
N3 C11 C12 110.0(7) . . ?
C10 C11 C12 124.2(7) . . ?
C13 C12 C11 106.0(7) . . ?
C13 C12 H12 127.0 . . ?
C11 C12 H12 127.0 . . ?
C12 C13 C14 107.7(7) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C15 125.9(7) . . ?
N3 C14 C13 109.3(7) . . ?
C15 C14 C13 124.8(7) . . ?
C16 C15 C14 125.4(7) . . ?
C16 C15 C33 118.8(7) . . ?
C14 C15 C33 115.8(7) . . ?
C15 C16 N4 125.1(7) . . ?
C15 C16 C17 125.1(7) . . ?
N4 C16 C17 109.8(7) . . ?
C18 C17 C16 107.0(7) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 108.0(7) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
N4 C19 C18 109.8(7) . . ?
N4 C19 C20 124.7(7) . . ?
C18 C19 C20 125.5(7) . . ?
C1 C20 C19 126.0(7) . . ?
C1 C20 C38 118.8(7) . . ?
C19 C20 C38 115.2(7) . . ?
C25 C21 C22 116.6(7) . . ?
C25 C21 C5 120.0(7) . . ?
C22 C21 C5 123.4(7) . . ?
C24 C22 C21 119.3(8) 2_645 . ?
C24 C22 H22 120.4 2_645 . ?
C21 C22 H22 120.4 . . ?
N5 C23 C25 123.9(8) . 2_655 ?
N5 C23 H23 118.1 . . ?
C25 C23 H23 118.1 2_655 . ?
C23 N5 C24 116.5(7) . . ?
C23 N5 Zn1 120.2(5) . . ?
C24 N5 Zn1 122.8(6) . . ?
N5 C24 C22 124.1(8) . 2_655 ?
N5 C24 H24 117.9 . . ?
C22 C24 H24 117.9 2_655 . ?
C23 C25 C21 119.6(8) 2_645 . ?
C23 C25 H25 120.2 2_645 . ?
C21 C25 H25 120.2 . . ?
C32 C26 C27 116.9(7) . . ?
C32 C26 C10 122.5(7) . . ?
C27 C26 C10 120.6(7) . . ?
C26 C27 C28 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.7(9) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C31 120.9(8) . . ?
C28 C29 C30 120.5(9) . . ?
C31 C29 C30 118.6(8) . . ?
F3 C30 F2 105.8(9) . . ?
F3 C30 F1 105.9(9) . . ?
F2 C30 F1 106.8(9) . . ?
F3 C30 C29 113.3(8) . . ?
F2 C30 C29 112.7(8) . . ?
F1 C30 C29 111.8(8) . . ?
C32 C31 C29 118.7(8) . . ?
C32 C31 H31 120.6 . . ?
C29 C31 H31 120.6 . . ?
C31 C32 C26 123.1(8) . . ?
C31 C32 H32 118.5 . . ?
C26 C32 H32 118.5 . . ?
C34 C33 C37 116.0(8) . . ?
C34 C33 C15 122.9(7) . . ?
C37 C33 C15 121.0(7) . . ?
C35 C34 C33 121.2(8) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
N6 C35 C34 123.7(9) . . ?
N6 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C35 N6 C36 116.7(8) . . ?
N6 C36 C37 123.3(8) . . ?
N6 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C33 119.0(8) . . ?
C36 C37 H37 120.5 . . ?
C33 C37 H37 120.5 . . ?
C39 C38 C44 118.4(8) . . ?
C39 C38 C20 122.1(7) . . ?
C44 C38 C20 119.4(7) . . ?
C38 C39 C40 120.6(8) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 118.8(8) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C43 122.2(8) . . ?
C40 C41 C42 118.7(9) . . ?
C43 C41 C42 118.7(9) . . ?
F5 C42 F6 103.9(9) . . ?
F5 C42 F4 107.7(10) . . ?
F6 C42 F4 104.8(9) . . ?
F5 C42 C41 112.7(9) . . ?
F6 C42 C41 114.2(10) . . ?
F4 C42 C41 112.8(9) . . ?
C41 C43 C44 117.2(8) . . ?
C41 C43 H43 121.4 . . ?
C44 C43 H43 121.4 . . ?
C38 C44 C43 122.6(8) . . ?
C38 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
Cl3 C45 Cl1 112.1(9) . . ?
Cl3 C45 Cl2 112.7(10) . . ?
Cl1 C45 Cl2 106.4(9) . . ?
Cl3 C45 H45 108.5 . . ?
Cl1 C45 H45 108.5 . . ?
Cl2 C45 H45 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.052(6) . ?
Zn1 N4 2.065(6) . ?
Zn1 N3 2.075(6) . ?
Zn1 N1 2.079(6) . ?
Zn1 N5 2.134(6) . ?
N1 C4 1.377(9) . ?
N1 C1 1.389(10) . ?
N2 C6 1.384(9) . ?
N2 C9 1.388(9) . ?
N3 C11 1.353(9) . ?
N3 C14 1.377(9) . ?
N4 C19 1.382(9) . ?
N4 C16 1.389(9) . ?
C1 C20 1.375(11) . ?
C1 C2 1.445(11) . ?
C2 C3 1.352(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(11) . ?
C5 C6 1.398(10) . ?
C5 C21 1.500(10) . ?
C6 C7 1.426(11) . ?
C7 C8 1.331(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.447(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(11) . ?
C10 C11 1.385(10) . ?
C10 C26 1.505(10) . ?
C11 C12 1.447(10) . ?
C12 C13 1.364(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.426(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(10) . ?
C15 C16 1.387(10) . ?
C15 C33 1.489(10) . ?
C16 C17 1.431(10) . ?
C17 C18 1.343(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(11) . ?
C20 C38 1.498(10) . ?
C21 C25 1.381(11) . ?
C21 C22 1.388(11) . ?
C22 C24 1.374(11) 2_645 ?
C22 H22 0.9500 . ?
C23 N5 1.318(9) . ?
C23 C25 1.379(11) 2_655 ?
C23 H23 0.9500 . ?
N5 C24 1.325(9) . ?
C24 C22 1.374(11) 2_655 ?
C24 H24 0.9500 . ?
C25 C23 1.379(11) 2_645 ?
C25 H25 0.9500 . ?
C26 C32 1.381(11) . ?
C26 C27 1.386(11) . ?
C27 C28 1.407(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.340(12) . ?
C28 H28 0.9500 . ?
C29 C31 1.384(12) . ?
C29 C30 1.504(12) . ?
C30 F3 1.315(11) . ?
C30 F2 1.324(11) . ?
C30 F1 1.337(11) . ?
C31 C32 1.360(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.371(11) . ?
C33 C37 1.409(10) . ?
C34 C35 1.369(11) . ?
C34 H34 0.9500 . ?
C35 N6 1.315(10) . ?
C35 H35 0.9500 . ?
N6 C36 1.348(11) . ?
C36 C37 1.385(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.366(11) . ?
C38 C44 1.373(11) . ?
C39 C40 1.414(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.361(12) . ?
C40 H40 0.9500 . ?
C41 C43 1.373(12) . ?
C41 C42 1.491(12) . ?
C42 F5 1.321(12) . ?
C42 F6 1.326(12) . ?
C42 F4 1.335(12) . ?
C43 C44 1.399(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 Cl3 1.682(16) . ?
C45 Cl1 1.751(16) . ?
C45 Cl2 1.802(17) . ?
C45 H45 1.0000 . ?
