#------------------------------------------------------------------------------
#$Date: 2010-09-26 12:00:33 +0100 (Sun, 26 Sep 2010) $
#$Revision: 1526 $
#$URL: svn://www.crystallography.net/cod/cif/4/4308887.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_4308887
loop_
_publ_author_name
'Shin-ichiro Noro'
'Susumu Kitagawa'
'Takayoshi Nakamura'
'Tatsuo Wada'
_publ_section_title
;
Synthesis and Crystallographic Characterization of Low-Dimensional and
Porous Coordination Compounds Capable of Supramolecular Aromatic
Interaction Using the 4,4'-Azobis(pyridine) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3960
_journal_page_last               3971
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H52 F12 N20 O6 P2 Zn'
_chemical_formula_weight         1384.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.114(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.207(4)
_cell_length_b                   13.523(3)
_cell_length_c                   27.951(6)
_cell_measurement_reflns_used    29987
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6382(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48146
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.23
_refine_diff_density_min         -1.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.811
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7307
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                3616
_reflns_number_total             46989
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_[local]_cod_data_source_file    ic048371usi20050228_100012.cif
_[local]_cod_data_source_block   {[Zn(azpy)3(H2O)2](PF6)2(a
_[local]_cod_cif_authors_sg_H-M  'C 2/c '
_[local]_cod_chemical_formula_sum_orig 'C50 H52 F12 N20 O6 P2 Zn '
_cod_original_cell_volume        6381(9)
_cod_database_code               4308887
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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
Zn(1) Zn 0.5000 0.06802(6) 0.2500 0.0440(3) Uani 1.00 2 d S . .
P(1) P 0.3533(1) 0.3741(2) 0.10283(8) 0.0893(8) Uani 1.00 1 d . . .
F(1) F 0.2664(4) 0.3901(8) 0.0934(3) 0.225(4) Uani 1.00 1 d . . .
F(2) F 0.3483(4) 0.2904(4) 0.1417(2) 0.140(2) Uani 1.00 1 d . . .
F(3) F 0.4452(4) 0.3559(5) 0.1117(4) 0.197(3) Uani 1.00 1 d . . .
F(4) F 0.3579(4) 0.4555(4) 0.0641(2) 0.143(2) Uani 1.00 1 d . . .
F(5) F 0.3490(6) 0.2937(5) 0.0647(2) 0.187(4) Uani 1.00 1 d . . .
F(6) F 0.331(1) 0.4360(9) 0.1466(5) 0.150(6) Uani 0.50 2 d P . .
F(7) F 0.3940(9) 0.461(1) 0.1385(5) 0.129(5) Uani 0.50 2 d P . .
O(1) O 0.6190(2) 0.0620(3) 0.2849(1) 0.050(1) Uani 1.00 1 d . . .
O(2) O 0.7388(3) 0.1500(4) 0.2535(2) 0.081(2) Uani 1.00 1 d . . .
O(3) O 0.7911(3) 0.3128(4) 0.3089(2) 0.096(2) Uani 1.00 1 d . . .
N(1) N 0.5360(3) 0.0729(3) 0.1796(1) 0.042(1) Uani 1.00 1 d . . .
N(2) N 0.6559(3) 0.0095(5) -0.1189(2) 0.070(2) Uani 1.00 1 d . . .
N(3) N 0.5805(3) 0.0814(4) 0.0362(2) 0.062(2) Uani 1.00 1 d . . .
N(4) N 0.6227(3) 0.0176(4) 0.0258(2) 0.071(2) Uani 1.00 1 d . . .
N(5) N 0.5000 0.2321(4) 0.2500 0.053(2) Uani 1.00 2 d S . .
N(6) N 0.5000 0.8994(4) 0.2500 0.040(2) Uani 1.00 2 d S . .
N(7) N 0.5328(7) 0.5405(8) 0.2470(5) 0.055(3) Uani 0.50 2 d P . .
N(8) N 0.5240(7) 0.5890(7) 0.2475(5) 0.055(4) Uani 0.50 2 d P . .
N(9) N 0.7332(5) 0.2197(6) 0.1580(2) 0.098(3) Uani 1.00 1 d . . .
N(10) N 0.7258(4) 0.2727(4) 0.0094(2) 0.080(2) Uani 1.00 1 d . . .
N(11) N 0.8925(5) 0.2157(6) 0.3832(3) 0.118(3) Uani 1.00 1 d . . .
N(12) N 0.9867(6) -0.0299(9) 0.4890(4) 0.148(5) Uani 1.00 1 d . . .
C(1) C 0.5920(4) 0.0138(4) 0.1673(2) 0.051(2) Uani 1.00 1 d . . .
C(2) C 0.6100(4) 0.0138(4) 0.1210(2) 0.054(2) Uani 1.00 1 d . . .
C(3) C 0.5688(4) 0.0748(4) 0.0862(2) 0.050(2) Uani 1.00 1 d . . .
C(4) C 0.5132(4) 0.1374(4) 0.0985(2) 0.052(2) Uani 1.00 1 d . . .
C(5) C 0.4985(3) 0.1338(4) 0.1452(2) 0.049(2) Uani 1.00 1 d . . .
C(6) C 0.6091(4) 0.0775(5) -0.1055(2) 0.069(2) Uani 1.00 1 d . . .
C(7) C 0.5962(4) 0.0876(5) -0.0581(2) 0.063(2) Uani 1.00 1 d . . .
C(8) C 0.6346(4) 0.0225(5) -0.0237(2) 0.062(2) Uani 1.00 1 d . . .
C(9) C 0.6840(4) -0.0485(6) -0.0365(2) 0.076(2) Uani 1.00 1 d . . .
C(10) C 0.6926(5) -0.0511(6) -0.0848(2) 0.080(3) Uani 1.00 1 d . . .
C(11) C 0.5644(5) 0.2834(4) 0.2430(2) 0.074(2) Uani 1.00 1 d . . .
C(12) C 0.5627(7) 0.3849(6) 0.2426(3) 0.112(4) Uani 1.00 1 d . . .
C(13) C 0.5000 0.4377(8) 0.2500 0.116(5) Uani 1.00 2 d S . .
C(14) C 0.5680(3) 0.8472(4) 0.2592(2) 0.049(2) Uani 1.00 1 d . . .
C(15) C 0.5687(4) 0.7471(4) 0.2594(2) 0.064(2) Uani 1.00 1 d . . .
C(16) C 0.5000 0.6933(5) 0.2500 0.057(3) Uani 1.00 2 d S . .
C(17) C 0.7774(6) 0.1658(6) 0.1339(3) 0.090(3) Uani 1.00 1 d . . .
C(18) C 0.7797(5) 0.1792(5) 0.0851(2) 0.081(3) Uani 1.00 1 d . . .
C(19) C 0.7317(5) 0.2519(5) 0.0602(2) 0.071(2) Uani 1.00 1 d . . .
C(20) C 0.6839(6) 0.3091(6) 0.0837(3) 0.094(3) Uani 1.00 1 d . . .
C(21) C 0.6892(6) 0.2877(7) 0.1328(3) 0.094(3) Uani 1.00 1 d . . .
C(22) C 0.9008(7) 0.2362(8) 0.4300(3) 0.127(4) Uani 1.00 1 d . . .
C(23) C 0.9338(7) 0.1753(9) 0.4670(3) 0.127(4) Uani 1.00 1 d . . .
C(24) C 0.9592(7) 0.0858(9) 0.4549(4) 0.122(4) Uani 1.00 1 d . . .
C(25) C 0.9518(8) 0.0596(8) 0.4071(4) 0.143(5) Uani 1.00 1 d . . .
C(26) C 0.9173(8) 0.1279(9) 0.3730(3) 0.133(4) Uani 1.00 1 d . . .
H(1) H 0.6203 -0.0295 0.1913 0.0614 Uiso 1.00 1 calc . . .
H(2) H 0.6504 -0.0281 0.1136 0.0648 Uiso 1.00 1 calc . . .
H(3) H 0.4854 0.1825 0.0753 0.0623 Uiso 1.00 1 calc . . .
H(4) H 0.4596 0.1770 0.1533 0.0584 Uiso 1.00 1 calc . . .
H(5) H 0.5827 0.1219 -0.1296 0.0823 Uiso 1.00 1 calc . . .
H(6) H 0.5623 0.1376 -0.0498 0.0763 Uiso 1.00 1 calc . . .
H(7) H 0.7110 -0.0940 -0.0132 0.0920 Uiso 1.00 1 calc . . .
H(8) H 0.7272 -0.0994 -0.0939 0.0957 Uiso 1.00 1 calc . . .
H(9) H 0.6106 0.2493 0.2384 0.0882 Uiso 1.00 1 calc . . .
H(10) H 0.6080 0.4194 0.2368 0.1340 Uiso 1.00 1 calc . . .
H(11) H 0.6169 0.8818 0.2659 0.0586 Uiso 1.00 1 calc . . .
H(12) H 0.6181 0.7135 0.2663 0.0771 Uiso 1.00 1 calc . . .
H(13) H 0.8092 0.1149 0.1511 0.1080 Uiso 1.00 1 calc . . .
H(14) H 0.8132 0.1401 0.0693 0.0966 Uiso 1.00 1 calc . . .
H(15) H 0.6497 0.3586 0.0674 0.1146 Uiso 1.00 1 calc . . .
H(16) H 0.6578 0.3270 0.1500 0.1128 Uiso 1.00 1 calc . . .
H(17) H 0.8819 0.2986 0.4385 0.1516 Uiso 1.00 1 calc . . .
H(18) H 0.9387 0.1946 0.5001 0.1527 Uiso 1.00 1 calc . . .
H(19) H 0.9695 -0.0028 0.3976 0.1707 Uiso 1.00 1 calc . . .
H(20) H 0.9109 0.1101 0.3396 0.1590 Uiso 1.00 1 calc . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn(1) 0.0685(7) 0.0312(4) 0.0342(4) 0.0000 0.0145(4) 0.0000
P(1) 0.098(2) 0.084(1) 0.087(1) 0.038(1) 0.021(1) 0.009(1)
F(1) 0.097(5) 0.35(1) 0.247(9) 0.130(6) 0.069(6) 0.156(8)
F(2) 0.152(5) 0.147(5) 0.135(4) 0.065(4) 0.065(4) 0.061(4)
F(3) 0.102(5) 0.120(5) 0.36(1) 0.004(4) 0.010(6) 0.090(6)
F(4) 0.164(6) 0.111(4) 0.157(5) 0.037(4) 0.038(4) 0.055(4)
F(5) 0.33(1) 0.116(5) 0.136(5) 0.005(6) 0.087(6) -0.020(4)
F(6) 0.26(2) 0.085(8) 0.103(8) 0.06(1) 0.04(1) -0.005(7)
F(7) 0.16(1) 0.13(1) 0.096(8) -0.021(9) 0.010(8) -0.012(7)
O(1) 0.059(2) 0.050(2) 0.038(2) -0.013(2) 0.004(2) 0.004(2)
O(2) 0.072(3) 0.099(4) 0.076(3) -0.039(3) 0.022(2) 0.000(3)
O(3) 0.109(4) 0.112(4) 0.067(3) -0.018(3) 0.017(3) 0.002(3)
N(1) 0.054(3) 0.034(2) 0.036(2) 0.006(2) 0.006(2) 0.001(2)
N(2) 0.080(4) 0.089(4) 0.045(3) -0.007(3) 0.022(3) -0.019(3)
N(3) 0.088(4) 0.060(3) 0.043(2) -0.001(3) 0.028(3) -0.001(2)
N(4) 0.083(4) 0.087(4) 0.045(3) 0.020(3) 0.020(3) -0.005(3)
N(5) 0.092(6) 0.027(3) 0.041(3) 0.0000 0.017(4) 0.0000
N(6) 0.057(4) 0.028(3) 0.035(3) 0.0000 0.007(3) 0.0000
N(7) 0.052(6) 0.025(6) 0.086(8) 0.003(5) 0.009(6) 0.008(7)
N(8) 0.064(10) 0.028(6) 0.082(8) -0.009(5) 0.033(8) -0.010(6)
N(9) 0.140(7) 0.095(5) 0.061(4) -0.020(5) 0.024(4) -0.004(4)
N(10) 0.111(6) 0.070(4) 0.056(3) -0.012(3) 0.013(3) -0.004(3)
N(11) 0.160(8) 0.112(6) 0.089(5) 0.036(5) 0.040(5) 0.021(4)
N(12) 0.119(8) 0.19(1) 0.139(9) -0.051(7) 0.042(7) -0.062(7)
C(1) 0.064(4) 0.049(3) 0.042(3) 0.013(3) 0.012(3) 0.003(2)
C(2) 0.062(4) 0.054(3) 0.048(3) 0.008(3) 0.016(3) -0.004(3)
C(3) 0.067(4) 0.042(3) 0.040(3) 0.006(3) 0.009(3) 0.001(2)
C(4) 0.074(4) 0.045(3) 0.038(3) 0.006(3) 0.013(3) 0.009(2)
C(5) 0.064(4) 0.042(3) 0.043(3) 0.005(3) 0.017(3) 0.000(2)
C(6) 0.096(5) 0.073(4) 0.039(3) -0.012(4) 0.019(3) -0.007(3)
C(7) 0.067(4) 0.071(4) 0.056(3) -0.004(3) 0.022(3) -0.007(3)
C(8) 0.078(5) 0.075(4) 0.033(3) 0.001(4) 0.009(3) -0.005(3)
C(9) 0.079(5) 0.105(6) 0.048(3) 0.014(4) 0.019(3) -0.010(3)
C(10) 0.083(5) 0.107(6) 0.052(4) 0.007(4) 0.021(4) -0.017(4)
C(11) 0.128(7) 0.030(3) 0.066(4) -0.018(3) 0.026(4) 0.002(3)
C(12) 0.22(1) 0.051(5) 0.069(5) -0.050(6) 0.032(6) 0.009(4)
C(13) 0.26(2) 0.025(6) 0.058(6) 0.0000 0.010(9) 0.0000
C(14) 0.059(4) 0.026(3) 0.063(3) 0.006(2) 0.016(3) 0.014(2)
C(15) 0.081(5) 0.043(4) 0.071(4) 0.022(3) 0.023(4) 0.002(3)
C(16) 0.089(7) 0.025(4) 0.053(5) 0.0000 0.004(5) 0.0000
C(17) 0.136(8) 0.074(5) 0.058(4) -0.017(5) 0.012(5) 0.003(4)
C(18) 0.113(7) 0.067(5) 0.060(4) -0.006(4) 0.010(4) -0.005(3)
C(19) 0.093(6) 0.068(4) 0.052(4) -0.021(4) 0.016(4) -0.004(3)
C(20) 0.135(8) 0.088(5) 0.070(5) -0.028(5) 0.045(5) -0.009(4)
C(21) 0.111(7) 0.092(6) 0.091(6) -0.016(5) 0.046(5) -0.013(5)
C(22) 0.19(1) 0.117(8) 0.077(6) 0.024(7) 0.036(7) -0.005(6)
C(23) 0.17(1) 0.15(1) 0.063(5) 0.029(8) 0.027(6) 0.020(6)
C(24) 0.144(9) 0.139(9) 0.094(7) 0.037(7) 0.050(6) 0.052(6)
C(25) 0.20(1) 0.124(9) 0.123(8) 0.071(8) 0.072(8) 0.041(7)
C(26) 0.20(1) 0.121(8) 0.085(6) 0.045(8) 0.053(7) -0.004(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn Zn 0.284 1.430
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Zn(1) O(1) 175.5(2) . . 2_655 yes
O(1) Zn(1) N(1) 90.0(1) . . . yes
O(1) Zn(1) N(1) 90.2(1) . . 2_655 yes
O(1) Zn(1) N(5) 92.2(1) . . . yes
O(1) Zn(1) N(1) 90.2(1) 2_655 . . yes
O(1) Zn(1) N(1) 90.0(1) 2_655 . 2_655 yes
O(1) Zn(1) N(5) 92.2(1) 2_655 . . yes
N(1) Zn(1) N(1) 176.5(2) . . 2_655 yes
N(1) Zn(1) N(5) 88.3(1) . . . yes
N(1) Zn(1) N(5) 88.3(1) 2_655 . . yes
F(1) P(1) F(2) 92.3(4) . . . yes
F(1) P(1) F(3) 178.7(6) . . . yes
F(1) P(1) F(4) 87.5(4) . . . yes
F(1) P(1) F(5) 93.9(6) . . . yes
F(1) P(1) F(6) 71.3(8) . . . yes
F(1) P(1) F(7) 107.8(7) . . . yes
F(2) P(1) F(3) 88.0(3) . . . yes
F(2) P(1) F(4) 179.3(4) . . . yes
F(2) P(1) F(5) 88.1(4) . . . yes
F(2) P(1) F(6) 78.2(5) . . . yes
F(2) P(1) F(7) 100.0(5) . . . yes
F(3) P(1) F(4) 92.2(4) . . . yes
F(3) P(1) F(5) 84.8(5) . . . yes
F(3) P(1) F(6) 110.0(9) . . . yes
F(3) P(1) F(7) 73.4(6) . . . yes
F(4) P(1) F(5) 91.2(4) . . . yes
F(4) P(1) F(6) 102.4(5) . . . yes
F(4) P(1) F(7) 80.7(6) . . . yes
F(5) P(1) F(6) 159.2(8) . . . yes
F(5) P(1) F(7) 156.3(7) . . . yes
F(6) P(1) F(7) 43.7(7) . . . yes
P(1) F(1) F(2) 45.6(2) . . . yes
P(1) F(1) F(4) 47.7(3) . . . yes
P(1) F(1) F(5) 43.6(3) . . . yes
P(1) F(1) F(6) 57.0(6) . . . yes
F(2) F(1) F(4) 93.3(3) . . . yes
F(2) F(1) F(5) 58.6(3) . . . yes
F(2) F(1) F(6) 58.8(4) . . . yes
F(4) F(1) F(5) 61.4(3) . . . yes
F(4) F(1) F(6) 77.5(7) . . . yes
F(5) F(1) F(6) 99.5(6) . . . yes
P(1) F(2) F(1) 42.1(2) . . . yes
P(1) F(2) F(3) 45.8(2) . . . yes
P(1) F(2) F(5) 44.6(2) . . . yes
P(1) F(2) F(6) 51.0(4) . . . yes
F(1) F(2) F(3) 87.9(3) . . . yes
F(1) F(2) F(5) 60.2(3) . . . yes
F(1) F(2) F(6) 50.0(5) . . . yes
F(3) F(2) F(5) 57.3(4) . . . yes
F(3) F(2) F(6) 76.1(6) . . . yes
F(5) F(2) F(6) 94.4(4) . . . yes
P(1) F(3) F(2) 46.2(2) . . . yes
P(1) F(3) F(5) 46.5(3) . . . yes
P(1) F(3) F(7) 54.4(5) . . . yes
F(2) F(3) F(5) 60.5(3) . . . yes
F(2) F(3) F(7) 73.1(5) . . . yes
F(5) F(3) F(7) 100.4(5) . . . yes
P(1) F(4) F(1) 44.8(2) . . . yes
P(1) F(4) F(5) 43.7(2) . . . yes
P(1) F(4) F(7) 50.9(4) . . . yes
F(1) F(4) F(5) 61.3(4) . . . yes
F(1) F(4) F(7) 74.1(5) . . . yes
F(5) F(4) F(7) 92.2(5) . . . yes
P(1) F(5) F(1) 42.5(4) . . . yes
P(1) F(5) F(2) 47.2(2) . . . yes
P(1) F(5) F(3) 48.7(3) . . . yes
P(1) F(5) F(4) 45.2(2) . . . yes
F(1) F(5) F(2) 61.2(3) . . . yes
F(1) F(5) F(3) 91.2(4) . . . yes
F(1) F(5) F(4) 57.3(3) . . . yes
F(2) F(5) F(3) 62.2(4) . . . yes
F(2) F(5) F(4) 92.4(3) . . . yes
F(3) F(5) F(4) 63.5(3) . . . yes
P(1) F(6) F(1) 51.7(5) . . . yes
P(1) F(6) F(2) 50.8(3) . . . yes
P(1) F(6) F(7) 69.4(9) . . . yes
F(1) F(6) F(2) 71.2(6) . . . yes
F(1) F(6) F(7) 112(1) . . . yes
F(2) F(6) F(7) 97(1) . . . yes
P(1) F(7) F(3) 52.2(5) . . . yes
P(1) F(7) F(4) 48.4(4) . . . yes
P(1) F(7) F(6) 66.8(9) . . . yes
F(3) F(7) F(4) 69.3(5) . . . yes
F(3) F(7) F(6) 111(1) . . . yes
F(4) F(7) F(6) 94(1) . . . yes
Zn(1) N(1) C(1) 123.8(3) . . . yes
Zn(1) N(1) C(5) 119.3(3) . . . yes
C(1) N(1) C(5) 116.9(4) . . . yes
C(6) N(2) C(10) 117.2(5) . . . yes
N(4) N(3) C(3) 113.1(5) . . . yes
N(4) N(3) C(8) 36.4(3) . . . yes
C(3) N(3) C(8) 149.5(4) . . . yes
N(3) N(4) C(3) 37.1(3) . . . yes
N(3) N(4) C(8) 113.9(5) . . . yes
C(3) N(4) C(8) 151.0(5) . . . yes
Zn(1) N(5) C(11) 120.8(4) . . . yes
Zn(1) N(5) C(11) 120.8(4) . . 2_655 yes
C(11) N(5) C(11) 118.4(8) . . 2_655 yes
C(14) N(6) C(14) 116.8(6) . . 2_655 yes
N(7) N(7) N(8) 76(1) 2_655 . . yes
N(7) N(7) N(8) 32.8(5) 2_655 . 2_655 yes
N(7) N(7) C(12) 104.6(4) 2_655 . . yes
N(7) N(7) C(13) 67.1(4) 2_655 . . yes
N(7) N(7) C(16) 74.2(3) 2_655 . . yes
N(8) N(7) N(8) 44(1) . . 2_655 yes
N(8) N(7) C(12) 177(2) . . . yes
N(8) N(7) C(13) 143(1) . . . yes
N(8) N(7) C(16) 2(1) . . . yes
N(8) N(7) C(12) 137.4(8) 2_655 . . yes
N(8) N(7) C(13) 99.9(8) 2_655 . . yes
N(8) N(7) C(16) 41.4(4) 2_655 . . yes
C(12) N(7) C(13) 37.5(4) . . . yes
C(12) N(7) C(16) 178.3(7) . . . yes
C(13) N(7) C(16) 141.3(7) . . . yes
N(7) N(8) N(7) 70(1) . . 2_655 yes
N(7) N(8) N(8) 103(1) . . 2_655 yes
N(7) N(8) C(13) 25(1) . . . yes
N(7) N(8) C(16) 176(2) . . . yes
N(7) N(8) N(8) 32.8(5) 2_655 . 2_655 yes
N(7) N(8) C(13) 45.3(5) 2_655 . . yes
N(7) N(8) C(16) 105.7(6) 2_655 . . yes
N(8) N(8) C(13) 78.1(3) 2_655 . . yes
N(8) N(8) C(16) 73.0(4) 2_655 . . yes
C(13) N(8) C(16) 151.0(7) . . . yes
C(17) N(9) C(21) 116.2(6) . . . yes
N(10) N(10) C(19) 113.6(8) 7_655 . . yes
N(10) N(10) C(19) 36.1(5) 7_655 . 7_655 yes
C(19) N(10) C(19) 149.6(4) . . 7_655 yes
C(22) N(11) C(26) 115.3(8) . . . yes
N(12) N(12) C(24) 72(1) 3_756 . . yes
N(12) N(12) C(24) 74(1) 3_756 . 3_756 yes
C(24) N(12) C(24) 146.3(5) . . 3_756 yes
N(1) C(1) C(2) 122.5(5) . . . yes
C(1) C(2) C(3) 119.0(5) . . . yes
N(3) C(3) N(4) 29.8(3) . . . yes
N(3) C(3) C(2) 124.9(5) . . . yes
N(3) C(3) C(4) 115.9(5) . . . yes
N(4) C(3) C(2) 95.5(4) . . . yes
N(4) C(3) C(4) 145.2(4) . . . yes
C(2) C(3) C(4) 119.2(5) . . . yes
C(3) C(4) C(5) 118.7(5) . . . yes
N(1) C(5) C(4) 123.6(5) . . . yes
N(2) C(6) C(7) 123.8(6) . . . yes
C(6) C(7) C(8) 117.4(6) . . . yes
N(3) C(8) N(4) 29.6(3) . . . yes
N(3) C(8) C(7) 94.8(4) . . . yes
N(3) C(8) C(9) 144.9(5) . . . yes
N(4) C(8) C(7) 124.3(6) . . . yes
N(4) C(8) C(9) 115.3(6) . . . yes
C(7) C(8) C(9) 120.3(5) . . . yes
C(8) C(9) C(10) 117.2(7) . . . yes
N(2) C(10) C(9) 124.1(7) . . . yes
N(5) C(11) C(12) 119.8(8) . . . yes
N(7) C(12) C(11) 166.3(9) . . . yes
N(7) C(12) C(13) 43.2(5) . . . yes
C(11) C(12) C(13) 123.1(10) . . . yes
N(7) C(13) N(7) 45.7(9) . . 2_655 yes
N(7) C(13) N(8) 10.9(6) . . . yes
N(7) C(13) N(8) 34.8(5) . . 2_655 yes
N(7) C(13) C(12) 99.3(6) . . . yes
N(7) C(13) C(12) 145.0(8) . . 2_655 yes
N(7) C(13) N(8) 34.8(5) 2_655 . . yes
N(7) C(13) N(8) 10.9(6) 2_655 . 2_655 yes
N(7) C(13) C(12) 145.0(8) 2_655 . . yes
N(7) C(13) C(12) 99.3(6) 2_655 . 2_655 yes
N(8) C(13) N(8) 23.9(6) . . 2_655 yes
N(8) C(13) C(12) 110.2(6) . . . yes
N(8) C(13) C(12) 134.0(7) . . 2_655 yes
N(8) C(13) C(12) 134.0(7) 2_655 . . yes
N(8) C(13) C(12) 110.2(6) 2_655 . 2_655 yes
C(12) C(13) C(12) 115(1) . . 2_655 yes
N(6) C(14) C(15) 122.1(6) . . . yes
C(14) C(15) C(16) 121.6(6) . . . yes
N(7) C(16) N(7) 31.7(6) . . 2_655 yes
N(7) C(16) N(8) 1.2(6) . . . yes
N(7) C(16) N(8) 32.9(4) . . 2_655 yes
N(7) C(16) C(15) 107.2(5) . . . yes
N(7) C(16) C(15) 136.7(5) . . 2_655 yes
N(7) C(16) N(8) 32.9(4) 2_655 . . yes
N(7) C(16) N(8) 1.2(6) 2_655 . 2_655 yes
N(7) C(16) C(15) 136.7(5) 2_655 . . yes
N(7) C(16) C(15) 107.2(5) 2_655 . 2_655 yes
N(8) C(16) N(8) 34.1(8) . . 2_655 yes
N(8) C(16) C(15) 106.1(6) . . . yes
N(8) C(16) C(15) 137.6(6) . . 2_655 yes
N(8) C(16) C(15) 137.6(6) 2_655 . . yes
N(8) C(16) C(15) 106.1(6) 2_655 . 2_655 yes
C(15) C(16) C(15) 115.8(7) . . 2_655 yes
N(9) C(17) C(18) 123.9(8) . . . yes
N(9) C(17) C(21) 31.7(4) . . . yes
C(18) C(17) C(21) 92.2(6) . . . yes
C(17) C(18) C(19) 117.5(7) . . . yes
N(10) C(19) N(10) 30.4(4) . . 7_655 yes
N(10) C(19) C(18) 124.1(6) . . . yes
N(10) C(19) C(20) 115.2(7) . . . yes
N(10) C(19) C(18) 93.9(5) 7_655 . . yes
N(10) C(19) C(20) 145.3(6) 7_655 . . yes
C(18) C(19) C(20) 120.7(6) . . . yes
C(19) C(20) C(21) 114.9(8) . . . yes
N(9) C(21) C(17) 32.2(4) . . . yes
N(9) C(21) C(20) 126.9(8) . . . yes
C(17) C(21) C(20) 94.7(6) . . . yes
N(11) C(22) C(23) 125.3(10) . . . yes
N(11) C(22) C(26) 32.2(5) . . . yes
C(23) C(22) C(26) 93.1(8) . . . yes
C(22) C(23) C(24) 117.4(9) . . . yes
N(12) C(24) N(12) 33.7(5) . . 3_756 yes
N(12) C(24) C(23) 133.8(8) . . . yes
N(12) C(24) C(25) 104.6(9) . . . yes
N(12) C(24) C(23) 106.9(9) 3_756 . . yes
N(12) C(24) C(25) 132.1(10) 3_756 . . yes
C(23) C(24) C(25) 120.3(9) . . . yes
C(24) C(25) C(26) 116.7(10) . . . yes
N(11) C(26) C(22) 32.4(5) . . . yes
N(11) C(26) C(25) 124.9(9) . . . yes
C(22) C(26) C(25) 92.6(7) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn(1) O(1) 2.092(4) . . yes
Zn(1) O(1) 2.092(4) . 2_655 yes
Zn(1) N(1) 2.175(4) . . yes
Zn(1) N(1) 2.175(4) . 2_655 yes
Zn(1) N(5) 2.220(6) . . yes
P(1) F(1) 1.483(6) . . yes
P(1) F(2) 1.583(5) . . yes
P(1) F(3) 1.571(7) . . yes
P(1) F(4) 1.556(5) . . yes
P(1) F(5) 1.516(6) . . yes
P(1) F(6) 1.59(1) . . yes
P(1) F(7) 1.62(1) . . yes
F(1) F(2) 2.212(8) . . yes
F(1) F(4) 2.103(9) . . yes
F(1) F(5) 2.19(1) . . yes
F(1) F(6) 1.79(2) . . yes
F(2) F(3) 2.191(9) . . yes
F(2) F(5) 2.156(8) . . yes
F(2) F(6) 2.00(1) . . yes
F(3) F(5) 2.08(1) . . yes
F(3) F(7) 1.90(2) . . yes
F(4) F(5) 2.194(8) . . yes
F(4) F(7) 2.06(1) . . yes
F(6) F(7) 1.19(2) . . yes
N(1) C(1) 1.347(6) . . yes
N(1) C(5) 1.334(7) . . yes
N(2) C(6) 1.323(8) . . yes
N(2) C(10) 1.323(9) . . yes
N(3) N(4) 1.199(7) . . yes
N(3) C(3) 1.453(6) . . yes
N(3) C(8) 2.216(7) . . yes
N(4) C(3) 2.218(7) . . yes
N(4) C(8) 1.439(7) . . yes
N(5) C(11) 1.353(7) . . yes
N(5) C(11) 1.353(7) . 2_655 yes
N(6) C(14) 1.348(6) . . yes
N(6) C(14) 1.348(6) . 2_655 yes
N(7) N(7) 1.17(2) . 2_655 yes
N(7) N(8) 0.673(10) . . yes
N(7) N(8) 1.21(1) . 2_655 yes
N(7) C(12) 2.18(1) . . yes
N(7) C(13) 1.51(1) . . yes
N(7) C(16) 2.15(1) . . yes
N(8) N(8) 0.86(2) . 2_655 yes
N(8) C(13) 2.09(1) . . yes
N(8) C(16) 1.48(1) . . yes
N(9) C(17) 1.33(1) . . yes
N(9) C(21) 1.31(1) . . yes
N(10) N(10) 1.23(1) . 7_655 yes
N(10) C(19) 1.433(8) . . yes
N(10) C(19) 2.230(8) . 7_655 yes
N(11) C(22) 1.32(1) . . yes
N(11) C(26) 1.31(1) . . yes
N(12) N(12) 1.06(1) . 3_756 yes
N(12) C(24) 1.85(2) . . yes
N(12) C(24) 1.83(2) . 3_756 yes
C(1) C(2) 1.387(7) . . yes
C(2) C(3) 1.364(8) . . yes
C(3) C(4) 1.370(7) . . yes
C(4) C(5) 1.376(7) . . yes
C(6) C(7) 1.391(7) . . yes
C(7) C(8) 1.375(9) . . yes
C(8) C(9) 1.374(9) . . yes
C(9) C(10) 1.387(8) . . yes
C(11) C(12) 1.373(10) . . yes
C(12) C(13) 1.34(1) . . yes
C(14) C(15) 1.352(7) . . yes
C(15) C(16) 1.370(8) . . yes
C(17) C(18) 1.384(9) . . yes
C(17) C(21) 2.24(1) . . yes
C(18) C(19) 1.38(1) . . yes
C(19) C(20) 1.38(1) . . yes
C(20) C(21) 1.39(1) . . yes
C(22) C(23) 1.36(1) . . yes
C(22) C(26) 2.22(1) . . yes
C(23) C(24) 1.35(1) . . yes
C(24) C(25) 1.36(1) . . yes
C(25) C(26) 1.38(1) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Zn(1) C(14) 3.200(5) . 2_645 ?
F(1) O(3) 3.252(8) . 2_655 ?
F(1) N(4) 3.295(8) . 5_455 ?
F(1) C(2) 3.383(8) . 5_455 ?
F(1) C(22) 3.51(2) . 2_655 ?
F(2) O(3) 3.005(7) . 2_655 ?
F(2) C(11) 3.284(9) . 2_655 ?
F(2) C(5) 3.328(7) . . ?
F(2) C(12) 3.54(1) . 2_655 ?
F(3) C(4) 3.224(9) . . ?
F(3) C(5) 3.225(8) . . ?
F(3) C(25) 3.37(1) . 6_655 ?
F(4) N(12) 3.30(1) . 6_655 ?
F(4) C(18) 3.407(10) . 5_455 ?
F(4) N(12) 3.48(1) . 8_454 ?
F(4) C(25) 3.51(1) . 6_655 ?
F(5) C(23) 3.36(1) . 8_454 ?
F(5) C(10) 3.43(1) . 3_655 ?
F(5) C(9) 3.43(1) . 3_655 ?
F(5) C(4) 3.51(1) . . ?
F(6) O(3) 3.13(2) . 2_655 ?
F(6) C(17) 3.24(1) . 5_455 ?
F(6) C(12) 3.35(2) . 2_655 ?
F(7) C(13) 3.31(1) . . ?
F(7) N(7) 3.38(2) . 2_655 ?
F(7) C(17) 3.40(2) . 5_455 ?
F(7) C(12) 3.42(1) . 2_655 ?
F(7) C(25) 3.42(2) . 6_655 ?
O(1) O(2) 2.671(5) . . ?
O(1) N(2) 2.812(6) . 4_555 ?
O(2) O(3) 2.742(7) . . ?
O(2) N(9) 2.814(8) . . ?
O(2) C(11) 3.465(10) . . ?
O(2) C(17) 3.538(8) . . ?
O(3) N(11) 2.771(10) . . ?
O(3) C(1) 3.371(8) . 6_655 ?
O(3) C(14) 3.392(7) . 6_645 ?
O(3) C(15) 3.470(8) . 6_645 ?
O(3) C(26) 3.56(1) . . ?
O(3) C(2) 3.583(8) . 6_655 ?
N(1) C(6) 3.558(8) . 3_655 ?
N(1) N(2) 3.585(7) . 3_655 ?
N(2) C(5) 3.256(8) . 3_655 ?
N(3) C(19) 3.444(8) . . ?
N(6) C(1) 3.414(6) . 1_565 ?
N(6) C(1) 3.414(6) . 2_665 ?
N(9) C(2) 3.531(9) . . ?
C(2) C(17) 3.50(1) . . ?
C(3) C(7) 3.556(9) . 3_655 ?
C(5) C(6) 3.469(9) . 3_655 ?
C(5) C(10) 3.58(1) . 3_655 ?