#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:24:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179842 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/38/7013843.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_7013843
loop_
_publ_author_name
'He, Zheng'
'He, Cheng'
'Wang, Zhe-Ming'
'Gao, En-Qing'
'Liu, Yuan'
'Yan, Chun-Hua'
_publ_section_title
;
 Self-assembly of molecular squares based on easy-to-prepare
 multidentate Schiff base ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              502
_journal_page_last               504
_journal_paper_doi               10.1039/b315281b
_journal_year                    2004
_chemical_formula_sum            'C115 H125 F30 N30 O19 P5 Zn4'
_chemical_formula_weight         3217.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            12
_cell_length_a                   39.488(6)
_cell_length_b                   39.488(6)
_cell_length_c                   25.498(5)
_cell_measurement_reflns_used    61646
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      3.41
_cell_volume                     34432(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61646
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                3844
_reflns_number_total             8420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315281b.txt
_cod_data_source_block           2
_cod_original_cell_volume        34433(10)
_cod_original_sg_symbol_H-M      'P 6(3)/mmc'
_cod_database_code               7013843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.32238(2) 0.89541(2) 0.41875(3) 0.0630(3) Uani 1 1 d . . .
C1 C 0.3047(2) 0.9057(2) 0.5332(3) 0.084(2) Uani 1 1 d . . .
H1 H 0.3001 0.9249 0.5198 0.101 Uiso 1 1 calc R . .
C2 C 0.2977(2) 0.8963(3) 0.5859(3) 0.091(2) Uani 1 1 d . . .
H2 H 0.2873 0.9080 0.6069 0.109 Uiso 1 1 calc R . .
C3 C 0.3063(2) 0.8697(2) 0.6065(3) 0.088(2) Uani 1 1 d . . .
H3 H 0.3022 0.8632 0.6419 0.106 Uiso 1 1 calc R . .
C4 C 0.3216(2) 0.8523(2) 0.5735(3) 0.079(2) Uani 1 1 d . . .
H4 H 0.3285 0.8346 0.5870 0.095 Uiso 1 1 calc R . .
C5 C 0.32642(19) 0.86157(18) 0.5202(2) 0.0613(17) Uani 1 1 d . . .
C6 C 0.33840(19) 0.84239(18) 0.4825(2) 0.0588(17) Uani 1 1 d . . .
C7 C 0.3494(3) 0.8131(2) 0.4980(3) 0.103(3) Uani 1 1 d . . .
H7A H 0.3567 0.8041 0.4674 0.154 Uiso 1 1 calc R . .
H7B H 0.3276 0.7914 0.5148 0.154 Uiso 1 1 calc R . .
H7C H 0.3711 0.8248 0.5219 0.154 Uiso 1 1 calc R . .
C8 C 0.3385(2) 0.8483(2) 0.3455(3) 0.0702(19) Uani 1 1 d . . .
C9 C 0.3414(2) 0.82917(19) 0.2975(2) 0.0685(19) Uani 1 1 d . . .
C10 C 0.3404(3) 0.7938(2) 0.2976(3) 0.092(2) Uani 1 1 d . . .
H10 H 0.3407 0.7821 0.3291 0.110 Uiso 1 1 calc R . .
C11 C 0.3390(4) 0.7755(3) 0.2500 0.108(4) Uani 1 2 d S . .
H11 H 0.3370 0.7511 0.2500 0.129 Uiso 1 2 calc SR . .
C12 C 0.3414(3) 0.8469(3) 0.2500 0.060(2) Uani 1 2 d S . .
H12 H 0.3414 0.8704 0.2500 0.073 Uiso 1 2 calc SR . .
C13 C 0.4087(3) 0.9596(2) 0.4291(3) 0.105(3) Uani 1 1 d . . .
H13 H 0.4113 0.9401 0.4458 0.126 Uiso 1 1 calc R . .
C14 C 0.4421(3) 0.9963(3) 0.4241(4) 0.124(3) Uani 1 1 d . . .
H14 H 0.4660 1.0016 0.4382 0.149 Uiso 1 1 calc R . .
C15 C 0.4380(3) 1.0242(3) 0.3973(4) 0.113(3) Uani 1 1 d . . .
H15 H 0.4595 1.0491 0.3923 0.135 Uiso 1 1 calc R . .
C16 C 0.4028(3) 1.0154(2) 0.3783(3) 0.090(2) Uani 1 1 d . . .
H16 H 0.3999 1.0338 0.3591 0.108 Uiso 1 1 calc R . .
C17 C 0.3701(2) 0.9780(2) 0.3877(3) 0.0703(19) Uani 1 1 d . . .
C18 C 0.3309(3) 0.9675(2) 0.3707(3) 0.079(2) Uani 1 1 d . . .
C19 C 0.3216(3) 0.9954(2) 0.3417(4) 0.127(3) Uani 1 1 d . . .
H19A H 0.2941 0.9826 0.3342 0.190 Uiso 1 1 calc R . .
H19B H 0.3361 1.0034 0.3095 0.190 Uiso 1 1 calc R . .
H19C H 0.3287 1.0180 0.3632 0.190 Uiso 1 1 calc R . .
C20 C 0.2447(2) 0.8787(2) 0.3908(3) 0.074(2) Uani 1 1 d . . .
C21 C 0.2012(2) 0.8596(2) 0.3836(3) 0.085(2) Uani 1 1 d . . .
C22 C 0.1814(3) 0.8794(3) 0.3771(5) 0.149(5) Uani 1 1 d . . .
H22 H 0.1950 0.9066 0.3758 0.179 Uiso 1 1 calc R . .
C23 C 0.1410(2) 0.8590(2) 0.3723(9) 0.188(9) Uani 1 2 d S . .
H23 H 0.1276 0.8724 0.3659 0.226 Uiso 1 2 calc SR . .
C24 C 0.18019(15) 0.81981(15) 0.3881(4) 0.069(3) Uani 1 2 d S . .
H24 H 0.1936 0.8064 0.3946 0.083 Uiso 1 2 calc SR . .
N1 N 0.31755(16) 0.88826(16) 0.5013(2) 0.0684(15) Uani 1 1 d . . .
N2 N 0.33793(15) 0.85264(14) 0.4355(2) 0.0594(14) Uani 1 1 d . . .
N3 N 0.34598(15) 0.83645(15) 0.3926(2) 0.0673(15) Uani 1 1 d . . .
H3A H 0.3548 0.8205 0.3951 0.081 Uiso 1 1 calc R . .
N4 N 0.37425(18) 0.95070(16) 0.4119(2) 0.0701(16) Uani 1 1 d . . .
N5 N 0.3051(2) 0.93206(17) 0.3833(2) 0.0723(16) Uani 1 1 d . . .
N6 N 0.26613(19) 0.91585(18) 0.3729(2) 0.0815(17) Uani 1 1 d . . .
H6 H 0.2562 0.9280 0.3567 0.098 Uiso 1 1 calc R . .
O1 O 0.32878(14) 0.87387(13) 0.34355(16) 0.0721(13) Uani 1 1 d . . .
O2 O 0.25982(13) 0.86227(13) 0.41319(17) 0.0713(13) Uani 1 1 d . . .
P1 P 0.45451(4) 0.90903(8) 0.52876(12) 0.0895(10) Uani 1 2 d S . .
F11 F 0.41432(13) 0.90906(13) 0.52897(18) 0.1101(15) Uani 1 1 d . . .
F12 F 0.44339(9) 0.88679(18) 0.4729(2) 0.121(2) Uani 1 2 d S . .
F13 F 0.46560(9) 0.93121(18) 0.5839(2) 0.1031(19) Uani 1 2 d S . .
F14 F 0.47492(8) 0.94983(15) 0.4986(2) 0.0921(17) Uani 1 2 d S . .
F15 F 0.43399(9) 0.86797(18) 0.5585(3) 0.128(3) Uani 1 2 d S . .
P2 P 0.28408(13) 1.0000 0.5000 0.1408(16) Uani 1 2 d S . .
F21 F 0.2460(3) 1.0000 0.5000 0.303(9) Uani 1 2 d S . .
F22 F 0.3220(3) 1.0000 0.5000 0.266(7) Uani 1 2 d S . .
F23 F 0.2673(3) 0.9628(2) 0.4667(3) 0.217(4) Uani 1 1 d . . .
F24 F 0.2991(3) 1.0292(2) 0.4522(3) 0.221(4) Uani 1 1 d . . .
P3 P 0.3333 0.6667 0.2500 0.114(3) Uani 1 12 d S . .
F31 F 0.35162(16) 0.7032(3) 0.2943(5) 0.090(3) Uani 0.50 2 d SP . .
F32 F 0.3705(4) 0.6852(2) 0.2790(5) 0.108(4) Uani 0.50 2 d SP . .
P41 P 0.2785(3) 0.9022(2) 0.7500 0.125(4) Uani 0.42 2 d SPU . .
P42 P 0.3371(3) 0.9133(3) 0.7500 0.126(3) Uani 0.42 2 d SPU . .
F41 F 0.3126(2) 0.91987(19) 0.7057(2) 0.059(2) Uani 0.42 1 d PU . .
F42 F 0.2519(5) 0.8836(6) 0.7047(6) 0.196(7) Uani 0.42 1 d PU . .
F43 F 0.2742(8) 0.9409(7) 0.7500 0.183(9) Uani 0.42 2 d SPU . .
F44 F 0.3637(5) 0.9120(4) 0.7059(5) 0.166(6) Uani 0.42 1 d PU . .
F45 F 0.3632(7) 0.9603(5) 0.7500 0.178(9) Uani 0.42 2 d SPU . .
F46 F 0.2898(14) 0.8633(13) 0.7500 0.23(2) Uani 0.42 2 d SPU . .
F47 F 0.3102(11) 0.8723(9) 0.7500 0.138(10) Uani 0.42 2 d SPU . .
N21 N 0.38400(14) 0.7680(3) 0.4019(3) 0.076(2) Uani 1 2 d S . .
O21 O 0.34800(15) 0.75049(16) 0.40534(19) 0.0852(15) Uani 1 1 d . . .
O22 O 0.40226(11) 0.8045(2) 0.3959(3) 0.095(2) Uani 1 2 d S . .
C41 C 0.3518(6) 0.7036(11) 0.5359(12) 0.250(13) Uani 1 2 d SDU . .
C42 C 0.3124(5) 0.6876(5) 0.5372(14) 0.268(14) Uani 1 2 d SDU . .
C51 C 0.2039(5) 0.8352(5) 0.2500 0.152(6) Uani 1 2 d SDU . .
C52 C 0.2370(6) 0.8348(5) 0.2500 0.183(7) Uani 1 2 d SDU . .
C53 C 0.2366(7) 0.8042(7) 0.2827(10) 0.209(12) Uani 0.50 1 d PDU . .
C31 C 0.2377(4) 0.7623(4) 0.4258(9) 0.151(11) Uani 0.50 2 d SPGU . .
C32 C 0.2533(8) 0.7468(7) 0.4262(10) 0.167(13) Uani 0.50 2 d SPGU . .
C33 C 0.2603(11) 0.7277(10) 0.4760(14) 0.181(16) Uani 0.25 1 d PGU . .
C34 C 0.2528(11) 0.7384(12) 0.5251(12) 0.151(13) Uani 0.25 1 d PGU . .
C35 C 0.2374(14) 0.7683(15) 0.5243(9) 0.186(15) Uani 0.25 1 d PGU . .
C36 C 0.2318(11) 0.7792(11) 0.4748(10) 0.169(14) Uani 0.25 1 d PGU . .
C305 C 0.360(2) 0.9492(12) 0.2500 0.17(3) Uani 0.50 2 d SPU . .
O31 O 0.2344(7) 0.9450(7) 0.2755(7) 0.313(13) Uani 1 1 d U . .
C301 C 0.2299(8) 0.9432(9) 0.3029(7) 0.193(7) Uani 1 1 d U . .
O901 O 0.3333 0.6667 0.3973(6) 0.114(4) Uani 1 6 d S . .
C71 C 0.4600(4) 0.9200(9) 0.7181(10) 0.326(17) Uani 1 2 d S . .
C401 C 0.4427(6) 0.8854(12) 0.2500 0.236(16) Uani 1 4 d SU . .
C402 C 0.4532(8) 0.9064(15) 0.3051(15) 0.368(18) Uani 1 2 d SU . .
C403 C 0.3333 0.6667 0.704(2) 0.29(3) Uani 1 6 d S . .
C404 C 0.3495(6) 0.6991(13) 0.7500 0.72(13) Uani 1 4 d S . .
C302 C 0.2606(12) 0.9319(6) 0.2500 0.219(14) Uani 1 2 d SU . .
C303 C 0.3929(19) 0.9604(16) 0.2500 0.20(3) Uani 0.50 2 d SPU . .
C304 C 0.322(2) 0.9429(15) 0.2500 0.19(2) Uani 0.50 2 d SPU . .
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
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
N5 Zn1 N2 165.7(2) . . ?
N5 Zn1 N1 118.9(2) . . ?
N2 Zn1 N1 74.6(2) . . ?
N5 Zn1 N4 74.6(2) . . ?
N2 Zn1 N4 108.8(2) . . ?
N1 Zn1 N4 101.2(2) . . ?
N5 Zn1 O2 73.7(2) . . ?
N2 Zn1 O2 103.43(19) . . ?
N1 Zn1 O2 89.13(19) . . ?
N4 Zn1 O2 147.7(2) . . ?
N5 Zn1 O1 91.79(19) . . ?
N2 Zn1 O1 74.13(19) . . ?
N1 Zn1 O1 148.0(2) . . ?
N4 Zn1 O1 95.12(19) . . ?
O2 Zn1 O1 91.53(17) . . ?
N1 C1 C2 122.3(7) . . ?
C3 C2 C1 119.4(7) . . ?
C2 C3 C4 118.8(7) . . ?
C5 C4 C3 119.4(7) . . ?
N1 C5 C4 119.8(6) . . ?
N1 C5 C6 116.8(6) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C5 113.7(6) . . ?
N2 C6 C7 124.1(6) . . ?
C5 C6 C7 122.3(6) . . ?
O1 C8 N3 121.2(6) . . ?
O1 C8 C9 121.0(6) . . ?
N3 C8 C9 117.8(7) . . ?
C10 C9 C12 120.1(7) . . ?
C10 C9 C8 123.2(7) . . ?
C12 C9 C8 116.4(6) . . ?
C9 C10 C11 119.6(8) . . ?
C10 C11 C10 120.5(10) 16_556 . ?
C9 C12 C9 120.0(9) . 16_556 ?
N4 C13 C14 124.6(8) . . ?
C15 C14 C13 116.7(9) . . ?
C16 C15 C14 119.5(8) . . ?
C15 C16 C17 119.6(8) . . ?
N4 C17 C16 120.8(7) . . ?
N4 C17 C18 117.1(7) . . ?
C16 C17 C18 122.1(7) . . ?
N5 C18 C17 112.6(7) . . ?
N5 C18 C19 124.1(7) . . ?
C17 C18 C19 123.3(7) . . ?
O2 C20 N6 121.8(7) . . ?
O2 C20 C21 122.1(7) . . ?
N6 C20 C21 116.1(8) . . ?
C22 C21 C24 118.5(8) . . ?
C22 C21 C20 124.5(8) . . ?
C24 C21 C20 116.8(7) . . ?
C21 C22 C23 120.1(10) . . ?
C22 C23 C22 119.7(14) . 19_665 ?
C21 C24 C21 122.9(10) 19_665 . ?
C1 N1 C5 120.1(6) . . ?
C1 N1 Zn1 125.1(5) . . ?
C5 N1 Zn1 114.6(4) . . ?
C6 N2 N3 123.9(5) . . ?
C6 N2 Zn1 120.2(4) . . ?
N3 N2 Zn1 115.9(4) . . ?
C8 N3 N2 113.3(5) . . ?
C13 N4 C17 118.5(7) . . ?
C13 N4 Zn1 126.2(5) . . ?
C17 N4 Zn1 115.3(5) . . ?
C18 N5 N6 123.6(6) . . ?
C18 N5 Zn1 120.2(5) . . ?
N6 N5 Zn1 116.2(4) . . ?
C20 N6 N5 112.9(6) . . ?
C8 O1 Zn1 115.2(4) . . ?
C20 O2 Zn1 115.2(5) . . ?
F11 P1 F11 179.6(4) 20 . ?
F11 P1 F14 90.1(2) 20 . ?
F11 P1 F14 90.06(19) . . ?
F11 P1 F15 89.94(19) 20 . ?
F11 P1 F15 89.94(19) . . ?
F14 P1 F15 179.5(4) . . ?
F11 P1 F13 89.8(2) 20 . ?
F11 P1 F13 89.8(2) . . ?
F14 P1 F13 90.5(3) . . ?
F15 P1 F13 90.0(4) . . ?
F11 P1 F12 90.2(2) 20 . ?
F11 P1 F12 90.2(2) . . ?
F14 P1 F12 89.2(3) . . ?
F15 P1 F12 90.2(4) . . ?
F13 P1 F12 179.8(5) . . ?
F22 P2 F21 180.000(5) . . ?
F22 P2 F23 87.3(4) . . ?
F21 P2 F23 92.7(4) . . ?
F22 P2 F23 87.3(4) . 8_676 ?
F21 P2 F23 92.7(4) . 8_676 ?
F23 P2 F23 174.5(8) . 8_676 ?
F22 P2 F24 89.3(4) . 8_676 ?
F21 P2 F24 90.7(4) . 8_676 ?
F23 P2 F24 84.4(4) . 8_676 ?
F23 P2 F24 95.6(5) 8_676 8_676 ?
F22 P2 F24 89.3(4) . . ?
F21 P2 F24 90.7(4) . . ?
F23 P2 F24 95.6(5) . . ?
F23 P2 F24 84.4(4) 8_676 . ?
F24 P2 F24 178.6(8) 8_676 . ?
F32 P3 F32 60.4(11) 17_666 2_665 ?
F32 P3 F32 96.9(7) 17_666 18_566 ?
F32 P3 F32 128.8(3) 2_665 18_566 ?
F32 P3 F32 128.8(3) 17_666 . ?
F32 P3 F32 96.9(7) 2_665 . ?
F32 P3 F32 128.8(3) 18_566 . ?
F32 P3 F32 128.8(3) 17_666 3_565 ?
F32 P3 F32 96.9(7) 2_665 3_565 ?
F32 P3 F32 60.4(11) 18_566 3_565 ?
F32 P3 F32 96.9(7) . 3_565 ?
F32 P3 F32 96.9(7) 17_666 16_556 ?
F32 P3 F32 128.8(3) 2_665 16_556 ?
F32 P3 F32 96.9(7) 18_566 16_556 ?
F32 P3 F32 60.4(11) . 16_556 ?
F32 P3 F32 128.8(3) 3_565 16_556 ?
F32 P3 F31 48.9(3) 17_666 17_666 ?
F32 P3 F31 91.0(5) 2_665 17_666 ?
F32 P3 F31 48.9(3) 18_566 17_666 ?
F32 P3 F31 168.1(7) . 17_666 ?
F32 P3 F31 91.0(5) 3_565 17_666 ?
F32 P3 F31 107.7(6) 16_556 17_666 ?
F32 P3 F31 91.0(5) 17_666 2_665 ?
F32 P3 F31 48.9(3) 2_665 2_665 ?
F32 P3 F31 91.0(5) 18_566 2_665 ?
F32 P3 F31 107.7(6) . 2_665 ?
F32 P3 F31 48.9(3) 3_565 2_665 ?
F32 P3 F31 168.1(7) 16_556 2_665 ?
F31 P3 F31 84.2(8) 17_666 2_665 ?
F32 P3 F31 91.0(5) 17_666 . ?
F32 P3 F31 48.9(3) 2_665 . ?
F32 P3 F31 168.1(7) 18_566 . ?
F32 P3 F31 48.9(3) . . ?
F32 P3 F31 107.7(6) 3_565 . ?
F32 P3 F31 91.0(5) 16_556 . ?
F31 P3 F31 136.4(3) 17_666 . ?
F31 P3 F31 80.0(6) 2_665 . ?
F32 P3 F31 48.9(3) 17_666 16_556 ?
F32 P3 F31 91.0(5) 2_665 16_556 ?
F32 P3 F31 107.7(6) 18_566 16_556 ?
F32 P3 F31 91.0(5) . 16_556 ?
F32 P3 F31 168.1(7) 3_565 16_556 ?
F32 P3 F31 48.9(3) 16_556 16_556 ?
F31 P3 F31 80.0(6) 17_666 16_556 ?
F31 P3 F31 136.4(3) 2_665 16_556 ?
F31 P3 F31 84.2(8) . 16_556 ?
F32 P3 F31 168.1(7) 17_666 3_565 ?
F32 P3 F31 107.7(6) 2_665 3_565 ?
F32 P3 F31 91.0(5) 18_566 3_565 ?
F32 P3 F31 48.9(3) . 3_565 ?
F32 P3 F31 48.9(3) 3_565 3_565 ?
F32 P3 F31 91.0(5) 16_556 3_565 ?
F31 P3 F31 136.4(3) 17_666 3_565 ?
F31 P3 F31 80.0(6) 2_665 3_565 ?
F31 P3 F31 80.0(6) . 3_565 ?
F31 P3 F31 136.4(3) 16_556 3_565 ?
F32 P3 F31 107.7(6) 17_666 18_566 ?
F32 P3 F31 168.1(7) 2_665 18_566 ?
F32 P3 F31 48.9(3) 18_566 18_566 ?
F32 P3 F31 91.0(5) . 18_566 ?
F32 P3 F31 91.0(5) 3_565 18_566 ?
F32 P3 F31 48.9(3) 16_556 18_566 ?
F31 P3 F31 80.0(6) 17_666 18_566 ?
F31 P3 F31 136.4(3) 2_665 18_566 ?
F31 P3 F31 136.4(3) . 18_566 ?
F31 P3 F31 80.0(6) 16_556 18_566 ?
F31 P3 F31 84.2(8) 3_565 18_566 ?
F32 F31 F32 112.9(15) 2_665 . ?
F32 F31 P3 57.0(7) 2_665 . ?
F32 F31 P3 57.0(7) . . ?
F31 F32 F31 110.3(16) 3_565 . ?
F31 F32 P3 74.1(8) 3_565 . ?
F31 F32 P3 74.1(8) . . ?
F31 F32 F32 107.2(8) 3_565 16_556 ?
F31 F32 F32 107.2(8) . 16_556 ?
P3 F32 F32 59.8(5) . 16_556 ?
F42 P41 F42 102.0(17) 16_557 . ?
F42 P41 F43 94.9(11) 16_557 . ?
F42 P41 F43 94.9(11) . . ?
F42 P41 F41 169.5(11) 16_557 . ?
F42 P41 F41 84.3(8) . . ?
F43 P41 F41 92.9(8) . . ?
F42 P41 F41 84.3(8) 16_557 16_557 ?
F42 P41 F41 169.5(11) . 16_557 ?
F43 P41 F41 92.9(8) . 16_557 ?
F41 P41 F41 88.2(8) . 16_557 ?
F42 P41 F46 89.6(12) 16_557 . ?
F42 P41 F46 89.6(12) . . ?
F43 P41 F46 172.9(18) . . ?
F41 P41 F46 82.0(11) . . ?
F41 P41 F46 82.0(11) 16_557 . ?
F42 P41 F47 101.1(10) 16_557 . ?
F42 P41 F47 101.1(10) . . ?
F43 P41 F47 154.3(15) . . ?
F41 P41 F47 69.1(8) . . ?
F41 P41 F47 69.1(8) 16_557 . ?
F46 P41 F47 18.5(18) . . ?
F42 P41 P42 121.9(8) 16_557 . ?
F42 P41 P42 121.9(8) . . ?
F43 P41 P42 115.0(11) . . ?
F41 P41 P42 47.9(4) . . ?
F41 P41 P42 47.9(4) 16_557 . ?
F46 P41 P42 57.9(14) . . ?
F47 P41 P42 39.3(10) . . ?
F47 P42 F44 95.5(13) . . ?
F47 P42 F44 95.5(13) . 16_557 ?
F44 P42 F44 92.6(15) . 16_557 ?
F47 P42 F41 90.9(12) . . ?
F44 P42 F41 88.1(7) . . ?
F44 P42 F41 173.5(9) 16_557 . ?
F47 P42 F41 90.9(12) . 16_557 ?
F44 P42 F41 173.5(9) . 16_557 ?
F44 P42 F41 88.1(7) 16_557 16_557 ?
F41 P42 F41 90.5(8) . 16_557 ?
F47 P42 F45 173(2) . . ?
F44 P42 F45 89.0(10) . . ?
F44 P42 F45 89.0(10) 16_557 . ?
F41 P42 F45 84.5(9) . . ?
F41 P42 F45 84.5(9) 16_557 . ?
F47 P42 F46 17(3) . . ?
F44 P42 F46 106.9(15) . . ?
F44 P42 F46 106.9(15) 16_557 . ?
F41 P42 F46 79.1(16) . . ?
F41 P42 F46 79.1(16) 16_557 . ?
F45 P42 F46 157(2) . . ?
F47 P42 P41 69.5(16) . . ?
F44 P42 P41 132.4(8) . . ?
F44 P42 P41 132.4(8) 16_557 . ?
F41 P42 P41 49.2(4) . . ?
F41 P42 P41 49.2(4) 16_557 . ?
F45 P42 P41 104.0(12) . . ?
F46 P42 P41 53(2) . . ?
P42 F41 P41 82.9(5) . . ?
F47 F46 P41 106(7) . . ?
F47 F46 P42 37(5) . . ?
P41 F46 P42 69.6(17) . . ?
F46 F47 P42 127(8) . . ?
F46 F47 P41 55(7) . . ?
P42 F47 P41 71.2(15) . . ?
O21 N21 O21 121.3(9) . 20 ?
O21 N21 O22 119.3(4) . . ?
O21 N21 O22 119.3(5) 20 . ?
C42 C41 C42 132(5) 3_565 . ?
C41 C42 C41 108(5) 2_665 . ?
C52 C51 C51 119.4(11) . 19_665 ?
C51 C52 C53 114.3(16) . . ?
C51 C52 C53 114.3(16) . 16_556 ?
C53 C52 C53 70(2) . 16_556 ?
C52 C53 C53 114.7(12) . 19_665 ?
C52 C53 C53 55.2(12) . 16_556 ?
C53 C53 C53 90.000(6) 19_665 16_556 ?
C32 C31 C36 121.3(6) . 19_665 ?
C32 C31 C36 121.2(4) . . ?
C36 C31 C36 17(3) 19_665 . ?
C31 C32 C33 125.18(12) . . ?
C31 C32 C33 125.2(3) . 19_665 ?
C33 C32 C33 17(3) . 19_665 ?
C33 C33 C34 87.5(2) 19_665 . ?
C33 C33 C34 74(3) 19_665 19_665 ?
C34 C33 C34 14(3) . 19_665 ?
C33 C33 C32 81.3(3) 19_665 . ?
C34 C33 C32 117.72(15) . . ?
C34 C33 C32 114.3(10) 19_665 . ?
C34 C34 C33 92.5(2) 19_665 . ?
C34 C34 C33 74(3) 19_665 19_665 ?
C33 C34 C33 19(3) . 19_665 ?
C34 C34 C35 88(4) 19_665 19_665 ?
C33 C34 C35 115.57(15) . 19_665 ?
C33 C34 C35 113.7(13) 19_665 19_665 ?
C34 C34 C35 79.5(4) 19_665 . ?
C33 C34 C35 115.53(9) . . ?
C33 C34 C35 110.8(9) 19_665 . ?
C35 C34 C35 8(4) 19_665 . ?
C35 C35 C36 94.3(2) 19_665 . ?
C35 C35 C36 77(3) 19_665 19_665 ?
C36 C35 C36 18(3) . 19_665 ?
C35 C35 C34 92(3) 19_665 19_665 ?
C36 C35 C34 114.6(3) . 19_665 ?
C36 C35 C34 114.8(8) 19_665 19_665 ?
C35 C35 C34 79.5(4) 19_665 . ?
C36 C35 C34 115.27(6) . . ?
C36 C35 C34 111.2(9) 19_665 . ?
C34 C35 C34 13(3) 19_665 . ?
C36 C36 C35 85.69(8) 19_665 . ?
C36 C36 C35 77(4) 19_665 19_665 ?
C35 C36 C35 9(4) . 19_665 ?
C36 C36 C31 81.6(3) 19_665 . ?
C35 C36 C31 122.5(6) . . ?
C35 C36 C31 120.1(15) 19_665 . ?
C303 C305 C304 169(6) . . ?
C301 O31 O31 167(4) . 16_556 ?
C301 O31 C302 124(5) . . ?
O31 O31 C302 64.6(11) 16_556 . ?
O31 C301 C302 39(4) . . ?
C402 C401 C402 126(5) . 16_556 ?
C404 C403 C404 73(3) 2_665 . ?
C404 C403 C404 73(3) 2_665 3_565 ?
C404 C403 C404 73(3) . 3_565 ?
C403 C404 C403 93(4) 16_557 . ?
C403 C404 C404 53.5(15) 16_557 2_665 ?
C403 C404 C404 53.5(15) . 2_665 ?
C403 C404 C404 53.5(15) 16_557 3_565 ?
C403 C404 C404 53.5(15) . 3_565 ?
C404 C404 C404 60.000(3) 2_665 3_565 ?
O31 C302 O31 51(2) 16_556 . ?
O31 C302 C301 17.1(12) 16_556 16_556 ?
O31 C302 C301 67.7(18) . 16_556 ?
O31 C302 C301 67.7(18) 16_556 . ?
O31 C302 C301 17.1(12) . . ?
C301 C302 C301 84(2) 16_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
Zn1 N5 2.090(6) . ?
Zn1 N2 2.109(5) . ?
Zn1 N1 2.118(5) . ?
Zn1 N4 2.126(6) . ?
Zn1 O2 2.145(5) . ?
Zn1 O1 2.163(4) . ?
C1 N1 1.321(8) . ?
C1 C2 1.383(10) . ?
C2 C3 1.359(10) . ?
C3 C4 1.400(10) . ?
C4 C5 1.397(9) . ?
C5 N1 1.355(8) . ?
C5 C6 1.443(9) . ?
C6 N2 1.267(7) . ?
C6 C7 1.479(9) . ?
C8 O1 1.247(8) . ?
C8 N3 1.372(8) . ?
C8 C9 1.474(9) . ?
C9 C10 1.379(9) . ?
C9 C12 1.397(7) . ?
C10 C11 1.398(9) . ?
C11 C10 1.398(9) 16_556 ?
C12 C9 1.397(7) 16_556 ?
C13 N4 1.299(9) . ?
C13 C14 1.396(11) . ?
C14 C15 1.374(11) . ?
C15 C16 1.345(10) . ?
C16 C17 1.414(9) . ?
C17 N4 1.321(8) . ?
C17 C18 1.455(10) . ?
C18 N5 1.293(8) . ?
C18 C19 1.517(10) . ?
C20 O2 1.220(8) . ?
C20 N6 1.355(8) . ?
C20 C21 1.504(10) . ?
C21 C22 1.364(11) . ?
C21 C24 1.366(8) . ?
C22 C23 1.387(11) . ?
C23 C22 1.387(11) 19_665 ?
C24 C21 1.366(8) 19_665 ?
N2 N3 1.382(7) . ?
N5 N6 1.365(7) . ?
P1 F11 1.588(5) 20 ?
P1 F11 1.588(5) . ?
P1 F14 1.594(6) . ?
P1 F15 1.595(7) . ?
P1 F13 1.597(6) . ?
P1 F12 1.614(7) . ?
P2 F22 1.497(12) . ?
P2 F21 1.504(12) . ?
P2 F23 1.532(7) . ?
P2 F23 1.532(7) 8_676 ?
P2 F24 1.575(8) 8_676 ?
P2 F24 1.575(9) . ?
P3 F32 1.470(13) 17_666 ?
P3 F32 1.470(13) 2_665 ?
P3 F32 1.470(13) 18_566 ?
P3 F32 1.470(13) . ?
P3 F32 1.470(13) 3_565 ?
P3 F32 1.470(13) 16_556 ?
P3 F31 1.686(12) 17_666 ?
P3 F31 1.686(12) 2_665 ?
P3 F31 1.686(12) . ?
P3 F31 1.686(12) 16_556 ?
P3 F31 1.686(12) 3_565 ?
P3 F31 1.686(12) 18_566 ?
F31 F32 1.320(9) 2_665 ?
F31 F32 1.320(9) . ?
F32 F31 1.320(9) 3_565 ?
F32 F32 1.48(3) 16_556 ?
P41 F42 1.486(15) 16_557 ?
P41 F42 1.486(15) . ?
P41 F43 1.62(3) . ?
P41 F41 1.624(11) . ?
P41 F41 1.624(11) 16_557 ?
P41 F46 1.80(7) . ?
P41 F47 2.11(4) . ?
P41 P42 2.128(17) . ?
P42 F47 1.43(3) . ?
P42 F44 1.557(16) . ?
P42 F44 1.557(16) 16_557 ?
P42 F41 1.591(11) . ?
P42 F41 1.591(11) 16_557 ?
P42 F45 1.609(19) . ?
P42 F46 1.92(4) . ?
F46 F47 0.70(7) . ?
N21 O21 1.234(5) . ?
N21 O21 1.234(6) 20 ?
N21 O22 1.258(10) . ?
C41 C42 1.355(14) 3_565 ?
C41 C42 1.355(14) . ?
C42 C41 1.355(14) 2_665 ?
C51 C52 1.315(16) . ?
C51 C51 1.54(3) 19_665 ?
C52 C53 1.460(16) . ?
C52 C53 1.460(16) 16_556 ?
C53 C53 1.61(5) 19_665 ?
C53 C53 1.67(5) 16_556 ?
C31 C32 1.06(2) . ?
C31 C36 1.49(2) 19_665 ?
C31 C36 1.491(16) . ?
C32 C33 1.569(15) . ?
C32 C33 1.569(17) 19_665 ?
C33 C33 0.47(8) 19_665 ?
C33 C34 1.400(13) . ?
C33 C34 1.46(3) 19_665 ?
C34 C34 0.35(8) 19_665 ?
C34 C33 1.46(2) 19_665 ?
C34 C35 1.55(2) 19_665 ?
C34 C35 1.579(18) . ?
C35 C35 0.23(11) 19_665 ?
C35 C36 1.385(12) . ?
C35 C36 1.42(2) 19_665 ?
C35 C34 1.554(16) 19_665 ?
C36 C36 0.43(8) 19_665 ?
C36 C35 1.42(3) 19_665 ?
C305 C303 1.15(8) . ?
C305 C304 1.38(7) . ?
O31 C301 0.71(3) . ?
O31 O31 1.30(3) 16_556 ?
O31 C302 1.52(4) . ?
C301 C302 2.01(4) . ?
C71 C71 1.62(5) 16_557 ?
C401 C402 1.58(4) . ?
C401 C402 1.58(4) 16_556 ?
C403 C404 1.62(4) 2_665 ?
C403 C404 1.62(4) . ?
C403 C404 1.62(4) 3_565 ?
C404 C403 1.62(4) 16_557 ?
C404 C404 1.92(8) 2_665 ?
C404 C404 1.92(8) 3_565 ?
C302 O31 1.52(4) 16_556 ?
C302 C301 2.01(4) 16_556 ?
