#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308887.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_paper_doi               10.1021/ic048371u
_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       ω
_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/[σ²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/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     F²>2.0σ(F²)
_cod_data_source_file            ic048371usi20050228_100012.cif
_cod_data_source_block           {[Zn(azpy)3(H2O)2](PF6)2(a
_cod_original_cell_volume        6381(9)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C50 H52 F12 N20 O6 P2 Zn '
_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_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 ?
