#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105821.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_7105821
loop_
_publ_author_name
'Li Ma'
'Brian Patrick'
'David Dolphin'
_publ_section_title
;
 Self-assembly of [2x2] grids and a hexagon using bis(dipyrrin)s
;
_journal_name_full               Chem.Commun.
_journal_page_first              704
_journal_paper_doi               10.1039/c0cc03765f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C243.24 H219.24 Cl9.72 F12 N24 Zn6'
_chemical_formula_weight         4443.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   24.2358(14)
_cell_length_b                   24.2358(14)
_cell_length_c                   11.8480(6)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.40
_cell_volume                     6026.9(6)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2009)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50775
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0896P)²+13.1370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                5647
_reflns_number_total             7126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03765F.TXT
_cod_data_source_block           hexagon_11
_cod_original_cell_volume        6026.8(6)
_cod_database_code               7105821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38300(19) -0.04713(18) 0.4564(4) 0.0327(9) Uani 1 1 d . . .
C2 C 0.3777(2) -0.08541(19) 0.3619(4) 0.0366(10) Uani 1 1 d . . .
C3 C 0.3630(2) -0.0606(2) 0.2700(4) 0.0371(10) Uani 1 1 d . . .
C4 C 0.3582(2) -0.00769(19) 0.3109(4) 0.0339(9) Uani 1 1 d . . .
C5 C 0.3391(2) 0.0292(2) 0.2502(4) 0.0363(9) Uani 1 1 d . . .
H5 H 0.3318 0.0193 0.1720 0.044 Uiso 1 1 calc R . .
C6 C 0.3291(2) 0.07771(19) 0.2857(3) 0.0344(9) Uani 1 1 d . . .
C7 C 0.3108(2) 0.1154(2) 0.2195(4) 0.0375(10) Uani 1 1 d . . .
C8 C 0.3109(2) 0.1601(2) 0.2922(3) 0.0344(9) Uani 1 1 d . . .
C9 C 0.32633(19) 0.14651(19) 0.4012(3) 0.0310(9) Uani 1 1 d . . .
C10 C 0.3309(2) 0.1833(2) 0.5049(3) 0.0367(10) Uani 1 1 d . . .
H10A H 0.3753 0.2186 0.5140 0.044 Uiso 1 1 calc R . .
H10B H 0.3200 0.1551 0.5716 0.044 Uiso 1 1 calc R . .
C11 C 0.2860(2) 0.2104(2) 0.4989(4) 0.0418(11) Uani 1 1 d . . .
H11A H 0.2416 0.1759 0.5117 0.050 Uiso 1 1 calc R . .
H11B H 0.2973 0.2429 0.5586 0.050 Uiso 1 1 calc R . .
C12 C 0.2910(2) 0.2396(2) 0.3869(3) 0.0340(9) Uani 1 1 d . . .
C13 C 0.2996(2) 0.2137(2) 0.2833(3) 0.0346(9) Uani 1 1 d . . .
C14 C 0.3015(2) 0.2536(2) 0.1985(4) 0.0367(10) Uani 1 1 d . . .
C15 C 0.29469(19) 0.3027(2) 0.2520(3) 0.0326(9) Uani 1 1 d . . .
C16 C 0.2989(2) 0.3563(2) 0.2025(4) 0.0365(10) Uani 1 1 d . . .
H16 H 0.2998 0.3565 0.1223 0.044 Uiso 1 1 calc R . .
C17 C 0.30210(18) 0.4098(2) 0.2515(3) 0.0322(9) Uani 1 1 d . . .
C18 C 0.30549(19) 0.4630(2) 0.1932(4) 0.0385(10) Uani 1 1 d . . .
C19 C 0.30898(19) 0.5051(2) 0.2732(4) 0.0388(10) Uani 1 1 d . . .
C20 C 0.30780(18) 0.4781(2) 0.3798(4) 0.0357(10) Uani 1 1 d . . .
C21 C 0.3954(2) -0.05478(19) 0.5745(4) 0.0339(9) Uani 1 1 d . . .
C22 C 0.4489(2) -0.0084(2) 0.6298(4) 0.0411(10) Uani 1 1 d . . .
H22 H 0.4795 0.0277 0.5887 0.049 Uiso 1 1 calc R . .
C23 C 0.4589(3) -0.0132(2) 0.7431(4) 0.0486(12) Uani 1 1 d . . .
H23 H 0.4958 0.0187 0.7804 0.058 Uiso 1 1 calc R . .
C24 C 0.4137(3) -0.0656(3) 0.8000(4) 0.0520(13) Uani 1 1 d . . .
C25 C 0.3616(3) -0.1127(3) 0.7498(5) 0.0577(14) Uani 1 1 d . . .
H25 H 0.3316 -0.1487 0.7918 0.069 Uiso 1 1 calc R . .
C26 C 0.3523(2) -0.1075(2) 0.6349(4) 0.0477(12) Uani 1 1 d . . .
H26 H 0.3161 -0.1407 0.5980 0.057 Uiso 1 1 calc R . .
C27 C 0.3915(2) -0.1396(2) 0.3618(4) 0.0443(11) Uani 1 1 d . . .
H27A H 0.3557 -0.1772 0.3271 0.066 Uiso 1 1 calc R . .
H27B H 0.3972 -0.1495 0.4396 0.066 Uiso 1 1 calc R . .
H27C H 0.4304 -0.1272 0.3186 0.066 Uiso 1 1 calc R . .
C28 C 0.3511(3) -0.0863(2) 0.1520(4) 0.0480(12) Uani 1 1 d . . .
H28A H 0.3823 -0.0999 0.1329 0.058 Uiso 1 1 calc R . .
H28B H 0.3573 -0.0523 0.0987 0.058 Uiso 1 1 calc R . .
C29 C 0.2843(3) -0.1423(2) 0.1390(5) 0.0726(19) Uani 1 1 d . . .
H29A H 0.2777 -0.1757 0.1929 0.109 Uiso 1 1 calc R . .
H29B H 0.2785 -0.1591 0.0620 0.109 Uiso 1 1 calc R . .
H29C H 0.2533 -0.1284 0.1536 0.109 Uiso 1 1 calc R . .
C30 C 0.2926(3) 0.1035(3) 0.0972(4) 0.0538(13) Uani 1 1 d . . .
H30A H 0.2579 0.1121 0.0824 0.081 Uiso 1 1 calc R . .
H30B H 0.2786 0.0590 0.0788 0.081 Uiso 1 1 calc R . .
H30C H 0.3295 0.1317 0.0506 0.081 Uiso 1 1 calc R . .
C31 C 0.3139(3) 0.2515(3) 0.0755(4) 0.0557(14) Uani 1 1 d . . .
H31A H 0.3452 0.2375 0.0655 0.084 Uiso 1 1 calc R . .
H31B H 0.3306 0.2940 0.0428 0.084 Uiso 1 1 calc R . .
H31C H 0.2741 0.2215 0.0375 0.084 Uiso 1 1 calc R . .
C32 C 0.3084(2) 0.4711(3) 0.0671(4) 0.0496(12) Uani 1 1 d . . .
H32A H 0.2930 0.5006 0.0466 0.060 Uiso 1 1 calc R . .
H32B H 0.2797 0.4294 0.0314 0.060 Uiso 1 1 calc R . .
C33 C 0.3751(3) 0.4967(4) 0.0217(5) 0.089(2) Uani 1 1 d . . .
H33A H 0.4037 0.5380 0.0569 0.134 Uiso 1 1 calc R . .
H33B H 0.3749 0.5021 -0.0603 0.134 Uiso 1 1 calc R . .
H33C H 0.3899 0.4667 0.0390 0.134 Uiso 1 1 calc R . .
C34 C 0.3163(2) 0.5697(2) 0.2511(5) 0.0501(12) Uani 1 1 d . . .
H34A H 0.3442 0.5892 0.1857 0.075 Uiso 1 1 calc R . .
H34B H 0.3351 0.5969 0.3175 0.075 Uiso 1 1 calc R . .
H34C H 0.2744 0.5650 0.2358 0.075 Uiso 1 1 calc R . .
C35 C 0.31146(19) 0.5045(2) 0.4923(4) 0.0391(10) Uani 1 1 d . . .
C36 C 0.2775(2) 0.5351(2) 0.5195(5) 0.0539(13) Uani 1 1 d . . .
H36 H 0.2524 0.5400 0.4631 0.065 Uiso 1 1 calc R . .
C37 C 0.2797(3) 0.5585(3) 0.6269(6) 0.0656(16) Uani 1 1 d . . .
H37 H 0.2566 0.5797 0.6441 0.079 Uiso 1 1 calc R . .
C38 C 0.3154(3) 0.5507(3) 0.7078(5) 0.0625(15) Uani 1 1 d . . .
C39 C 0.3502(2) 0.5224(2) 0.6855(5) 0.0524(12) Uani 1 1 d . . .
H39 H 0.3755 0.5184 0.7426 0.063 Uiso 1 1 calc R . .
C40 C 0.3481(2) 0.4993(2) 0.5775(4) 0.0422(11) Uani 1 1 d . . .
H40 H 0.3725 0.4794 0.5613 0.051 Uiso 1 1 calc R . .
C41 C 0.1322(7) 0.1873(8) 0.2317(13) 0.106(5) Uani 0.546(6) 1 d P . .
H41 H 0.1789 0.2189 0.2362 0.127 Uiso 0.546(6) 1 calc PR . .
N1 N 0.37169(16) -0.00046(15) 0.4249(3) 0.0320(7) Uani 1 1 d . . .
N2 N 0.33703(16) 0.09838(16) 0.3973(3) 0.0328(8) Uani 1 1 d . . .
N3 N 0.28807(16) 0.29161(16) 0.3677(3) 0.0330(8) Uani 1 1 d . . .
N4 N 0.30395(15) 0.42095(16) 0.3663(3) 0.0325(8) Uani 1 1 d . . .
F1 F 0.42225(19) -0.06915(19) 0.9130(3) 0.0788(11) Uani 1 1 d . . .
F2 F 0.3161(2) 0.57228(19) 0.8140(3) 0.0929(12) Uani 1 1 d . . .
Zn1 Zn 0.35860(2) 0.05864(2) 0.52238(4) 0.02991(17) Uani 1 1 d . . .
Cl1 Cl 0.0974(3) 0.2288(3) 0.2085(4) 0.154(3) Uani 0.546(6) 1 d P . .
Cl2 Cl 0.1236(4) 0.1376(4) 0.1228(7) 0.209(4) Uani 0.546(6) 1 d P . .
Cl3 Cl 0.1135(4) 0.1440(5) 0.3549(8) 0.247(5) Uani 0.546(6) 1 d P . .
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'
F F 0.0171 0.0103 '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'
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
N1 C1 C2 110.0(4) . . ?
N1 C1 C21 120.9(4) . . ?
C2 C1 C21 129.0(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C27 126.8(4) . . ?
C1 C2 C27 125.6(4) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 C28 126.6(4) . . ?
C4 C3 C28 127.2(4) . . ?
N1 C4 C5 123.8(4) . . ?
N1 C4 C3 109.0(4) . . ?
C5 C4 C3 127.0(4) . . ?
C6 C5 C4 130.1(4) . . ?
C6 C5 H5 114.9 . . ?
C4 C5 H5 114.9 . . ?
C5 C6 N2 123.0(4) . . ?
C5 C6 C7 128.2(4) . . ?
N2 C6 C7 108.8(3) . . ?
C8 C7 C6 106.2(4) . . ?
C8 C7 C30 129.6(4) . . ?
C6 C7 C30 124.2(4) . . ?
C7 C8 C9 106.3(4) . . ?
C7 C8 C13 136.5(4) . . ?
C9 C8 C13 117.2(4) . . ?
N2 C9 C8 111.3(4) . . ?
N2 C9 C10 124.8(4) . . ?
C8 C9 C10 123.9(4) . . ?
C9 C10 C11 111.3(4) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.0(4) . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C13 111.0(4) . . ?
N3 C12 C11 125.6(4) . . ?
C13 C12 C11 123.4(4) . . ?
C14 C13 C12 106.1(4) . . ?
C14 C13 C8 136.1(4) . . ?
C12 C13 C8 117.3(4) . . ?
C13 C14 C15 106.4(4) . . ?
C13 C14 C31 128.6(4) . . ?
C15 C14 C31 124.8(4) . . ?
C16 C15 N3 123.2(4) . . ?
C16 C15 C14 127.5(4) . . ?
N3 C15 C14 109.1(3) . . ?
C15 C16 C17 130.1(4) . . ?
C15 C16 H16 114.9 . . ?
C17 C16 H16 114.9 . . ?
N4 C17 C16 125.1(4) . . ?
N4 C17 C18 108.5(4) . . ?
C16 C17 C18 126.3(4) . . ?
C19 C18 C17 107.0(4) . . ?
C19 C18 C32 127.7(4) . . ?
C17 C18 C32 125.2(4) . . ?
C18 C19 C20 107.1(4) . . ?
C18 C19 C34 125.9(4) . . ?
C20 C19 C34 126.8(4) . . ?
N4 C20 C19 110.1(4) . . ?
N4 C20 C35 121.0(4) . . ?
C19 C20 C35 128.8(4) . . ?
C26 C21 C22 118.4(4) . . ?
C26 C21 C1 120.4(4) . . ?
C22 C21 C1 121.2(4) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C25 C24 F1 119.2(5) . . ?
C25 C24 C23 123.0(5) . . ?
F1 C24 C23 117.8(5) . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C28 C29 111.4(4) . . ?
C3 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C3 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C30 H30A 109.5 . . ?
C7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C31 H31A 109.5 . . ?
C14 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C14 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 C33 112.2(4) . . ?
C18 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C18 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C34 H34A 109.5 . . ?
C19 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C19 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.0(5) . . ?
C36 C35 C20 121.5(4) . . ?
C40 C35 C20 121.5(4) . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 F2 119.0(6) . . ?
C39 C38 C37 122.1(5) . . ?
F2 C38 C37 118.9(5) . . ?
C38 C39 C40 118.6(5) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C39 C40 C35 121.9(4) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
Cl1 C41 Cl2 113.0(10) . . ?
Cl1 C41 Cl3 117.4(11) . . ?
Cl2 C41 Cl3 108.0(11) . . ?
Cl1 C41 H41 105.9 . . ?
Cl2 C41 H41 105.9 . . ?
Cl3 C41 H41 105.9 . . ?
C1 N1 C4 107.4(3) . . ?
C1 N1 Zn1 128.3(3) . . ?
C4 N1 Zn1 123.3(3) . . ?
C9 N2 C6 107.4(3) . . ?
C9 N2 Zn1 128.6(3) . . ?
C6 N2 Zn1 124.0(3) . . ?
C12 N3 C15 107.4(3) . . ?
C12 N3 Zn1 127.8(3) . 6_556 ?
C15 N3 Zn1 122.2(3) . 6_556 ?
C20 N4 C17 107.2(3) . . ?
C20 N4 Zn1 131.2(3) . 6_556 ?
C17 N4 Zn1 121.6(3) . 6_556 ?
N4 Zn1 N2 116.54(14) 5_556 . ?
N4 Zn1 N1 124.42(14) 5_556 . ?
N2 Zn1 N1 95.30(14) . . ?
N4 Zn1 N3 96.85(14) 5_556 5_556 ?
N2 Zn1 N3 119.54(14) . 5_556 ?
N1 Zn1 N3 105.55(14) . 5_556 ?
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
C1 N1 1.343(5) . ?
C1 C2 1.418(6) . ?
C1 C21 1.463(6) . ?
C2 C3 1.373(6) . ?
C2 C27 1.508(6) . ?
C3 C4 1.429(6) . ?
C3 C28 1.499(6) . ?
C4 N1 1.380(5) . ?
C4 C5 1.395(6) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9500 . ?
C6 N2 1.393(5) . ?
C6 C7 1.433(6) . ?
C7 C8 1.383(6) . ?
C7 C30 1.499(6) . ?
C8 C9 1.429(6) . ?
C8 C13 1.460(6) . ?
C9 N2 1.316(5) . ?
C9 C10 1.488(6) . ?
C10 C11 1.528(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.481(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.317(5) . ?
C12 C13 1.439(6) . ?
C13 C14 1.379(6) . ?
C14 C15 1.429(6) . ?
C14 C31 1.494(6) . ?
C15 C16 1.381(6) . ?
C15 N3 1.390(5) . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 N4 1.383(5) . ?
C17 C18 1.428(6) . ?
C18 C19 1.364(7) . ?
C18 C32 1.503(7) . ?
C19 C20 1.416(6) . ?
C19 C34 1.508(6) . ?
C20 N4 1.349(5) . ?
C20 C35 1.463(7) . ?
C21 C26 1.379(6) . ?
C21 C22 1.385(6) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.346(8) . ?
C24 F1 1.363(6) . ?
C25 C26 1.396(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.513(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.512(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(6) . ?
C35 C40 1.393(6) . ?
C36 C37 1.384(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(8) . ?
C38 F2 1.359(6) . ?
C39 C40 1.387(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 Cl1 1.629(19) . ?
C41 Cl2 1.705(18) . ?
C41 Cl3 1.721(17) . ?
C41 H41 1.0000 . ?
N1 Zn1 1.985(3) . ?
N2 Zn1 1.975(3) . ?
N3 Zn1 1.987(3) 6_556 ?
N4 Zn1 1.971(3) 6_556 ?
Zn1 N4 1.971(3) 5_556 ?
Zn1 N3 1.987(3) 5_556 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.4(5) . . . . ?
C21 C1 C2 C3 177.3(4) . . . . ?
N1 C1 C2 C27 175.5(4) . . . . ?
C21 C1 C2 C27 -7.5(7) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C27 C2 C3 C4 -176.2(4) . . . . ?
C1 C2 C3 C28 -178.3(4) . . . . ?
C27 C2 C3 C28 6.6(8) . . . . ?
C2 C3 C4 N1 1.6(5) . . . . ?
C28 C3 C4 N1 178.7(4) . . . . ?
C2 C3 C4 C5 -174.4(4) . . . . ?
C28 C3 C4 C5 2.8(8) . . . . ?
N1 C4 C5 C6 -0.6(8) . . . . ?
C3 C4 C5 C6 174.8(5) . . . . ?
C4 C5 C6 N2 -0.4(8) . . . . ?
C4 C5 C6 C7 178.4(5) . . . . ?
C5 C6 C7 C8 -176.3(4) . . . . ?
N2 C6 C7 C8 2.7(5) . . . . ?
C5 C6 C7 C30 6.4(8) . . . . ?
N2 C6 C7 C30 -174.6(4) . . . . ?
C6 C7 C8 C9 -2.6(5) . . . . ?
C30 C7 C8 C9 174.5(5) . . . . ?
C6 C7 C8 C13 177.5(5) . . . . ?
C30 C7 C8 C13 -5.4(9) . . . . ?
C7 C8 C9 N2 1.8(5) . . . . ?
C13 C8 C9 N2 -178.3(4) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C13 C8 C9 C10 0.5(6) . . . . ?
N2 C9 C10 C11 -151.2(4) . . . . ?
C8 C9 C10 C11 30.1(6) . . . . ?
C9 C10 C11 C12 -45.5(5) . . . . ?
C10 C11 C12 N3 -143.2(4) . . . . ?
C10 C11 C12 C13 37.3(6) . . . . ?
N3 C12 C13 C14 -0.1(5) . . . . ?
C11 C12 C13 C14 179.5(4) . . . . ?
N3 C12 C13 C8 173.3(4) . . . . ?
C11 C12 C13 C8 -7.1(6) . . . . ?
C7 C8 C13 C14 -22.5(9) . . . . ?
C9 C8 C13 C14 157.5(5) . . . . ?
C7 C8 C13 C12 166.7(5) . . . . ?
C9 C8 C13 C12 -13.3(6) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C8 C13 C14 C15 -171.1(5) . . . . ?
C12 C13 C14 C31 175.5(5) . . . . ?
C8 C13 C14 C31 3.9(9) . . . . ?
C13 C14 C15 C16 174.3(4) . . . . ?
C31 C14 C15 C16 -0.9(8) . . . . ?
C13 C14 C15 N3 -0.6(5) . . . . ?
C31 C14 C15 N3 -175.9(4) . . . . ?
N3 C15 C16 C17 4.9(7) . . . . ?
C14 C15 C16 C17 -169.3(4) . . . . ?
C15 C16 C17 N4 2.5(7) . . . . ?
C15 C16 C17 C18 -179.0(4) . . . . ?
N4 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 -179.0(4) . . . . ?
N4 C17 C18 C32 176.5(4) . . . . ?
C16 C17 C18 C32 -2.2(7) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C32 C18 C19 C20 -176.7(4) . . . . ?
C17 C18 C19 C34 177.0(4) . . . . ?
C32 C18 C19 C34 0.3(7) . . . . ?
C18 C19 C20 N4 0.2(5) . . . . ?
C34 C19 C20 N4 -176.7(4) . . . . ?
C18 C19 C20 C35 178.9(4) . . . . ?
C34 C19 C20 C35 1.9(7) . . . . ?
N1 C1 C21 C26 112.8(5) . . . . ?
C2 C1 C21 C26 -63.9(6) . . . . ?
N1 C1 C21 C22 -64.5(6) . . . . ?
C2 C1 C21 C22 118.8(5) . . . . ?
C26 C21 C22 C23 -1.6(7) . . . . ?
C1 C21 C22 C23 175.7(4) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 1.7(8) . . . . ?
C22 C23 C24 F1 -177.4(4) . . . . ?
F1 C24 C25 C26 178.0(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C22 C21 C26 C25 2.2(7) . . . . ?
C1 C21 C26 C25 -175.1(4) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C2 C3 C28 C29 79.7(6) . . . . ?
C4 C3 C28 C29 -96.9(6) . . . . ?
C19 C18 C32 C33 94.3(6) . . . . ?
C17 C18 C32 C33 -81.8(7) . . . . ?
N4 C20 C35 C36 -138.5(4) . . . . ?
C19 C20 C35 C36 43.0(7) . . . . ?
N4 C20 C35 C40 40.3(6) . . . . ?
C19 C20 C35 C40 -138.2(5) . . . . ?
C40 C35 C36 C37 -0.8(7) . . . . ?
C20 C35 C36 C37 178.2(5) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C36 C37 C38 C39 1.9(9) . . . . ?
C36 C37 C38 F2 -178.3(5) . . . . ?
F2 C38 C39 C40 178.6(5) . . . . ?
C37 C38 C39 C40 -1.5(8) . . . . ?
C38 C39 C40 C35 0.0(7) . . . . ?
C36 C35 C40 C39 1.1(7) . . . . ?
C20 C35 C40 C39 -177.8(4) . . . . ?
C2 C1 N1 C4 0.6(5) . . . . ?
C21 C1 N1 C4 -176.6(4) . . . . ?
C2 C1 N1 Zn1 169.2(3) . . . . ?
C21 C1 N1 Zn1 -8.1(6) . . . . ?
C5 C4 N1 C1 174.8(4) . . . . ?
C3 C4 N1 C1 -1.3(5) . . . . ?
C5 C4 N1 Zn1 5.5(6) . . . . ?
C3 C4 N1 Zn1 -170.6(3) . . . . ?
C8 C9 N2 C6 -0.1(5) . . . . ?
C10 C9 N2 C6 -178.9(4) . . . . ?
C8 C9 N2 Zn1 -178.8(3) . . . . ?
C10 C9 N2 Zn1 2.4(6) . . . . ?
C5 C6 N2 C9 177.5(4) . . . . ?
C7 C6 N2 C9 -1.6(5) . . . . ?
C5 C6 N2 Zn1 -3.7(6) . . . . ?
C7 C6 N2 Zn1 177.2(3) . . . . ?
C13 C12 N3 C15 -0.3(5) . . . . ?
C11 C12 N3 C15 -179.9(4) . . . . ?
C13 C12 N3 Zn1 -162.1(3) . . . 6_556 ?
C11 C12 N3 Zn1 18.3(6) . . . 6_556 ?
C16 C15 N3 C12 -174.7(4) . . . . ?
C14 C15 N3 C12 0.5(5) . . . . ?
C16 C15 N3 Zn1 -11.6(5) . . . 6_556 ?
C14 C15 N3 Zn1 163.6(3) . . . 6_556 ?
C19 C20 N4 C17 -0.4(4) . . . . ?
C35 C20 N4 C17 -179.2(3) . . . . ?
C19 C20 N4 Zn1 -179.6(3) . . . 6_556 ?
C35 C20 N4 Zn1 1.7(6) . . . 6_556 ?
C16 C17 N4 C20 179.1(4) . . . . ?
C18 C17 N4 C20 0.5(4) . . . . ?
C16 C17 N4 Zn1 -1.6(5) . . . 6_556 ?
C18 C17 N4 Zn1 179.7(3) . . . 6_556 ?
C9 N2 Zn1 N4 -42.2(4) . . . 5_556 ?
C6 N2 Zn1 N4 139.2(3) . . . 5_556 ?
C9 N2 Zn1 N1 -175.1(4) . . . . ?
C6 N2 Zn1 N1 6.3(3) . . . . ?
C9 N2 Zn1 N3 73.6(4) . . . 5_556 ?
C6 N2 Zn1 N3 -104.9(3) . . . 5_556 ?
C1 N1 Zn1 N4 58.5(4) . . . 5_556 ?
C4 N1 Zn1 N4 -134.5(3) . . . 5_556 ?
C1 N1 Zn1 N2 -174.0(3) . . . . ?
C4 N1 Zn1 N2 -7.1(3) . . . . ?
C1 N1 Zn1 N3 -51.4(4) . . . 5_556 ?
C4 N1 Zn1 N3 115.6(3) . . . 5_556 ?
