#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107715.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_7107715
loop_
_publ_author_name
'Julien Taesch'
'Valerie Heitz'
'Filip Topic'
'Kari Rissanen'
_publ_section_title
;
 Templated synthesis of a large and flexible covalent porphyrinic cage
 bearing orthogonal recognition sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              5118
_journal_paper_doi               10.1039/c2cc31855e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C200 H213 Cl15 N18 O21 Zn2'
_chemical_formula_weight         3903.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.306(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.835(3)
_cell_length_b                   27.126(2)
_cell_length_c                   22.4881(12)
_cell_measurement_reflns_used    15318
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     21867(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.2661
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40910
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         20049
_refine_ls_number_restraints     1031
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.3017
_refine_ls_R_factor_gt           0.1686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4118
_refine_ls_wR_factor_ref         0.4577
_reflns_number_gt                4735
_reflns_number_total             20049
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2cc31855e.txt
_cod_data_source_block           import
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C200 H213 N18 O21 Cl15 Zn2'
_cod_database_code               7107715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
C1A C -0.0817(2) 0.02480(18) 0.1925(4) 0.091(3) Uani 1 1 d DU . .
H1A H -0.1020 0.0456 0.1956 0.109 Uiso 1 1 calc R . .
C2A C -0.0451(2) 0.0407(3) 0.1870(4) 0.072(2) Uani 1 1 d DU . .
C3A C -0.0326(2) 0.0896(3) 0.1924(4) 0.067(2) Uani 1 1 d DU . .
C4A C 0.0023(2) 0.1049(3) 0.1881(4) 0.069(2) Uani 1 1 d DU . .
C5A C 0.0164(3) 0.1554(3) 0.1960(4) 0.081(3) Uani 1 1 d DU . .
H5A H 0.0029 0.1834 0.2043 0.097 Uiso 1 1 calc R . .
C6A C 0.0517(3) 0.1557(3) 0.1894(5) 0.099(3) Uani 1 1 d DU . .
H6A H 0.0673 0.1837 0.1903 0.119 Uiso 1 1 calc R . .
C7A C 0.0616(2) 0.1046(3) 0.1808(4) 0.076(3) Uani 1 1 d DU . .
C8A C 0.0966(2) 0.0895(3) 0.1752(4) 0.078(2) Uani 1 1 d DU . .
C9A C 0.1073(2) 0.0409(3) 0.1710(4) 0.073(2) Uani 1 1 d DU . .
C10A C 0.1444(2) 0.02488(18) 0.1670(4) 0.081(3) Uani 1 1 d DU . .
H10A H 0.1648 0.0456 0.1648 0.097 Uiso 1 1 calc R . .
N1A N -0.0235(3) 0.0000 0.1834(5) 0.076(3) Uani 1 2 d SDU . .
N2A N 0.03097(19) 0.0755(2) 0.1779(3) 0.068(2) Uani 1 1 d DU . .
N3A N 0.0846(3) 0.0000 0.1706(5) 0.076(3) Uani 1 2 d SDU . .
Zn1 Zn 0.02796(5) 0.0000 0.16077(7) 0.0725(6) Uani 1 2 d S . .
C1F C -0.0569(3) 0.3470(4) 0.6435(5) 0.101(3) Uani 1 1 d DU . .
H1F H -0.0566 0.3423 0.6854 0.121 Uiso 1 1 calc R . .
C2F C -0.0235(3) 0.3544(4) 0.6200(4) 0.093(3) Uani 1 1 d DU . .
C3F C 0.0127(2) 0.3544(4) 0.6556(4) 0.082(2) Uani 1 1 d DU . .
C4F C 0.0446(3) 0.3568(3) 0.6326(4) 0.081(2) Uani 1 1 d DU . .
C5F C 0.0829(3) 0.3545(4) 0.6689(5) 0.091(3) Uani 1 1 d DU . .
H5F H 0.0908 0.3549 0.7122 0.109 Uiso 1 1 calc R . .
C6F C 0.1035(4) 0.3519(4) 0.6311(4) 0.100(3) Uani 1 1 d DU . .
H6F H 0.1299 0.3487 0.6425 0.120 Uiso 1 1 calc R . .
C7F C 0.0820(3) 0.3544(4) 0.5678(4) 0.096(3) Uani 1 1 d DU . .
C8F C 0.0950(3) 0.3528(4) 0.5146(4) 0.096(3) Uani 1 1 d DU . .
C9F C 0.0726(3) 0.3514(4) 0.4562(4) 0.100(3) Uani 1 1 d DU . .
C10F C 0.0881(3) 0.3478(4) 0.4017(4) 0.107(4) Uani 1 1 d DU . .
H10F H 0.1134 0.3464 0.3991 0.128 Uiso 1 1 calc R . .
N1F N 0.0453(3) 0.3583(3) 0.5714(3) 0.088(2) Uani 1 1 d DU . .
N2F N 0.0341(2) 0.3564(3) 0.4427(3) 0.081(2) Uani 1 1 d DU . .
Zn2 Zn 0.0000 0.37126(5) 0.5000 0.0786(6) Uani 1 2 d S . .
C20A C -0.0292(4) 0.0000 0.0389(7) 0.091(8) Uani 0.50 2 d SPDU . .
C20B C 0.0413(3) 0.0000 0.0341(7) 0.081(7) Uani 0.50 2 d SPDU . .
C21A C 0.0235(4) 0.0417(3) 0.03625(14) 0.105(7) Uani 0.50 1 d PDU . .
H21A H 0.0511 0.0425 0.0493 0.126 Uiso 0.50 1 calc PRD . .
H21B H 0.0137 0.0716 0.0523 0.126 Uiso 0.50 1 calc PRD . .
C21B C -0.0111(4) 0.0419(3) 0.0379(4) 0.101(6) Uani 0.50 1 d PDU . .
H21C H 0.0037 0.0720 0.0517 0.122 Uiso 0.50 1 calc PRD . .
H21D H -0.0337 0.0429 0.0547 0.122 Uiso 0.50 1 calc PRD . .
N4A N 0.0102(3) 0.0000 0.0608(4) 0.063(3) Uani 1 2 d SDU . .
H20C H -0.0363(6) 0.02903(17) 0.0585 0.075 Uiso 0.50 1 d PD . .
H20D H 0.0555(4) 0.02905(17) 0.0496 0.075 Uiso 0.50 1 d PD . .
C20F C 0.0347(3) 0.4709(4) 0.5317(13) 0.082(6) Uani 0.50 1 d PDU . .
H20A H 0.0545 0.4587 0.5121 0.099 Uiso 0.50 1 calc PR . .
H20B H 0.0403 0.4587 0.5743 0.099 Uiso 0.50 1 calc PR . .
C21F C -0.0068(10) 0.4706(4) 0.4405(4) 0.112(7) Uani 0.50 1 d PDU . .
H21E H -0.0312 0.4584 0.4170 0.135 Uiso 0.50 1 calc PR . .
H21F H 0.0127 0.4584 0.4203 0.135 Uiso 0.50 1 calc PR . .
C22F C -0.0277(5) 0.4711(3) 0.5275(12) 0.078(5) Uani 0.50 1 d PDU . .
H22A H -0.0233 0.4589 0.5700 0.093 Uiso 0.50 1 calc PR . .
H22B H -0.0524 0.4589 0.5050 0.093 Uiso 0.50 1 calc PR . .
N3F N 0.0000 0.4526(3) 0.5000 0.058(3) Uani 1 2 d SDU . .
C1B C -0.0600(2) 0.1268(3) 0.2061(4) 0.074(2) Uani 1 1 d DU . .
C2B C -0.0785(2) 0.1575(3) 0.1595(4) 0.072(3) Uani 1 1 d DU . .
C3B C -0.1050(3) 0.1908(4) 0.1714(4) 0.085(3) Uani 1 1 d DU . .
H3B H -0.1200 0.2093 0.1389 0.102 Uiso 1 1 calc R . .
C4B C -0.1095(2) 0.1968(3) 0.2302(4) 0.087(3) Uani 1 1 d DU . .
C5B C -0.0907(3) 0.1652(3) 0.2760(4) 0.086(3) Uani 1 1 d DU . .
H5B H -0.0950 0.1678 0.3160 0.103 Uiso 1 1 calc R . .
C6B C -0.0660(3) 0.1303(3) 0.2644(4) 0.082(3) Uani 1 1 d DU . .
C7B C -0.0727(3) 0.1532(4) 0.0949(4) 0.095(3) Uani 1 1 d DU . .
H7B1 H -0.0892 0.1764 0.0681 0.143 Uiso 1 1 calc R . .
H7B2 H -0.0784 0.1195 0.0799 0.143 Uiso 1 1 calc R . .
H7B3 H -0.0467 0.1609 0.0950 0.143 Uiso 1 1 calc R . .
C8B C -0.0468(4) 0.0993(4) 0.3181(5) 0.131(5) Uani 1 1 d DU . .
H8B1 H -0.0638 0.0734 0.3254 0.196 Uiso 1 1 calc R . .
H8B2 H -0.0396 0.1201 0.3545 0.196 Uiso 1 1 calc R . .
H8B3 H -0.0244 0.0841 0.3093 0.196 Uiso 1 1 calc R . .
C9B C -0.13698(16) 0.2320(2) 0.2436(3) 0.1185(18) Uiso 1 1 d GDU A .
C10B C -0.14354(18) 0.2775(3) 0.2148(3) 0.1185(18) Uiso 1 1 d GDU . .
H10B H -0.1302 0.2868 0.1851 0.142 Uiso 1 1 calc R . .
N11B N -0.1696(2) 0.3095(2) 0.2295(3) 0.1185(18) Uiso 1 1 d GDU A .
C12B C -0.18913(17) 0.2960(2) 0.2730(3) 0.1185(18) Uiso 1 1 d GDU . .
C13B C -0.1826(2) 0.2504(3) 0.3018(3) 0.1185(18) Uiso 1 1 d GDU A .
H13B H -0.1959 0.2412 0.3315 0.142 Uiso 1 1 calc R . .
C14B C -0.1565(2) 0.2184(2) 0.2871(3) 0.1185(18) Uiso 1 1 d GDU . .
H14B H -0.1520 0.1873 0.3068 0.142 Uiso 1 1 calc R A .
C1C C 0.1266(2) 0.1293(3) 0.1785(3) 0.073(2) Uani 1 1 d DU . .
C2C C 0.1284(3) 0.1542(4) 0.1255(4) 0.107(4) Uani 1 1 d DU . .
C3C C 0.1551(3) 0.1910(4) 0.1283(4) 0.123(5) Uani 1 1 d DU . .
H3C H 0.1576 0.2068 0.0918 0.147 Uiso 1 1 calc R . .
C4C C 0.1779(2) 0.2047(3) 0.1832(4) 0.094(3) Uani 1 1 d DU . .
C5C C 0.1747(3) 0.1794(3) 0.2344(4) 0.085(3) Uani 1 1 d DU . .
H5C H 0.1902 0.1887 0.2727 0.102 Uiso 1 1 calc R . .
C6C C 0.1501(3) 0.1411(3) 0.2330(4) 0.079(3) Uani 1 1 d DU . .
C7C C 0.0986(4) 0.1454(5) 0.0669(4) 0.179(8) Uani 1 1 d DU . .
H7C1 H 0.0739 0.1451 0.0763 0.269 Uiso 1 1 calc R . .
H7C2 H 0.1031 0.1136 0.0492 0.269 Uiso 1 1 calc R . .
H7C3 H 0.0997 0.1718 0.0376 0.269 Uiso 1 1 calc R . .
C8C C 0.1498(3) 0.1126(4) 0.2905(4) 0.105(4) Uani 1 1 d DU . .
H8C1 H 0.1735 0.0950 0.3040 0.158 Uiso 1 1 calc R . .
H8C2 H 0.1292 0.0889 0.2823 0.158 Uiso 1 1 calc R . .
H8C3 H 0.1465 0.1355 0.3226 0.158 Uiso 1 1 calc R . .
C9C C 0.20585(17) 0.2440(2) 0.1844(4) 0.138(2) Uiso 1 1 d GDU B .
C10C C 0.2243(2) 0.2498(3) 0.1375(3) 0.138(2) Uiso 1 1 d GDU . .
H10C H 0.2192 0.2281 0.1035 0.166 Uiso 1 1 calc R . .
N11C N 0.2502(2) 0.2876(3) 0.1403(3) 0.138(2) Uiso 1 1 d GDU B .
C12C C 0.25761(19) 0.3194(2) 0.1901(4) 0.138(2) Uiso 1 1 d GDU . .
C13C C 0.2391(2) 0.3135(3) 0.2370(3) 0.138(2) Uiso 1 1 d GDU B .
H13C H 0.2442 0.3353 0.2710 0.166 Uiso 1 1 calc R . .
C14C C 0.2133(2) 0.2758(3) 0.2342(3) 0.138(2) Uiso 1 1 d GDU . .
H14C H 0.2007 0.2718 0.2663 0.166 Uiso 1 1 calc R B .
C1G C 0.0191(3) 0.3466(3) 0.7244(3) 0.069(3) Uiso 1 1 d DU . .
C2G C 0.0204(4) 0.3865(3) 0.7635(4) 0.120(5) Uani 1 1 d DU . .
C3G C 0.0299(5) 0.3791(4) 0.8271(4) 0.169(7) Uani 1 1 d DU . .
H3G H 0.0320 0.4064 0.8540 0.202 Uiso 1 1 calc R . .
C4G C 0.0361(3) 0.3313(4) 0.8504(4) 0.129(5) Uani 1 1 d DU . .
C5G C 0.0340(3) 0.2931(4) 0.8109(4) 0.097(4) Uani 1 1 d DU . .
H5G H 0.0392 0.2607 0.8267 0.116 Uiso 1 1 calc R . .
C6G C 0.0243(3) 0.2998(3) 0.7477(4) 0.086(3) Uani 1 1 d DU . .
C7G C 0.0178(5) 0.4381(4) 0.7384(5) 0.187(8) Uani 1 1 d DU . .
H7G1 H 0.0310 0.4400 0.7052 0.280 Uiso 1 1 calc R . .
H7G2 H 0.0293 0.4611 0.7709 0.280 Uiso 1 1 calc R . .
H7G3 H -0.0084 0.4470 0.7228 0.280 Uiso 1 1 calc R . .
C8G C 0.0220(3) 0.2565(3) 0.7052(4) 0.104(4) Uani 1 1 d DU . .
H8G1 H 0.0405 0.2317 0.7238 0.157 Uiso 1 1 calc R . .
H8G2 H 0.0271 0.2676 0.6664 0.157 Uiso 1 1 calc R . .
H8G3 H -0.0030 0.2421 0.6977 0.157 Uiso 1 1 calc R . .
C9G C 0.0442(3) 0.3220(4) 0.9169(4) 0.257(4) Uiso 1 1 d GDU . .
C10G C 0.0610(3) 0.3577(4) 0.9586(5) 0.257(4) Uiso 1 1 d GDU . .
H10G H 0.0671 0.3890 0.9445 0.309 Uiso 1 1 calc R . .
N11G N 0.0688(3) 0.3477(4) 1.0208(5) 0.257(4) Uiso 1 1 d GDU . .
C12G C 0.0598(3) 0.3019(5) 1.0414(4) 0.257(4) Uiso 1 1 d GDU . .
C13G C 0.0431(4) 0.2662(4) 0.9997(5) 0.257(4) Uiso 1 1 d GDU . .
H13G H 0.0370 0.2350 1.0137 0.309 Uiso 1 1 calc R . .
C14G C 0.0353(3) 0.2763(4) 0.9374(5) 0.257(4) Uiso 1 1 d GDU . .
H14G H 0.0238 0.2519 0.9089 0.309 Uiso 1 1 calc R . .
C1H C 0.1356(3) 0.3414(4) 0.5226(5) 0.099(3) Uani 1 1 d DU . .
C2H C 0.1603(3) 0.3804(4) 0.5211(5) 0.107(3) Uani 1 1 d DU . .
C3H C 0.1990(3) 0.3716(4) 0.5332(6) 0.125(4) Uani 1 1 d DU . .
H3H H 0.2158 0.3986 0.5374 0.150 Uiso 1 1 calc R . .
C4H C 0.2129(2) 0.3233(4) 0.5389(4) 0.110(4) Uani 1 1 d DU . .
C5H C 0.1877(3) 0.2852(4) 0.5408(6) 0.133(5) Uani 1 1 d DU . .
H5H H 0.1969 0.2526 0.5485 0.159 Uiso 1 1 calc R . .
C6H C 0.1498(3) 0.2935(4) 0.5318(5) 0.117(4) Uani 1 1 d DU . .
C7H C 0.1467(4) 0.4328(4) 0.5171(7) 0.156(6) Uani 1 1 d DU . .
H7H1 H 0.1680 0.4551 0.5205 0.233 Uiso 1 1 calc R . .
H7H2 H 0.1343 0.4393 0.5504 0.233 Uiso 1 1 calc R . .
H7H3 H 0.1291 0.4380 0.4778 0.233 Uiso 1 1 calc R . .
C8H C 0.1239(3) 0.2513(4) 0.5365(5) 0.130(4) Uani 1 1 d DU . .
H8H1 H 0.1384 0.2210 0.5469 0.196 Uiso 1 1 calc R . .
H8H2 H 0.1059 0.2471 0.4973 0.196 Uiso 1 1 calc R . .
H8H3 H 0.1105 0.2585 0.5685 0.196 Uiso 1 1 calc R . .
C9H C 0.25342(16) 0.3152(3) 0.5554(3) 0.133(2) Uiso 1 1 d GDU . .
C10H C 0.2785(2) 0.3446(2) 0.5337(3) 0.133(2) Uiso 1 1 d GDU . .
H10H H 0.2697 0.3716 0.5074 0.160 Uiso 1 1 calc R . .
N11H N 0.3165(2) 0.3344(3) 0.5505(3) 0.133(2) Uiso 1 1 d GDU . .
C12H C 0.32937(16) 0.2949(3) 0.5890(3) 0.133(2) Uiso 1 1 d GDU . .
C13H C 0.3043(2) 0.2656(3) 0.6107(3) 0.133(2) Uiso 1 1 d GDU . .
H13H H 0.3131 0.2386 0.6369 0.160 Uiso 1 1 calc R . .
C14H C 0.2663(2) 0.2757(3) 0.5939(3) 0.133(2) Uiso 1 1 d GDU . .
H14H H 0.2492 0.2557 0.6087 0.160 Uiso 1 1 calc R . .
C1D C -0.2197(4) 0.3260(5) 0.2886(7) 0.337(3) Uiso 0.50 1 d PDU A 1
H1D1 H -0.2438 0.3200 0.2594 0.405 Uiso 0.50 1 calc PR A 1
H1D2 H -0.2223 0.3191 0.3306 0.405 Uiso 0.50 1 calc PR A 1
O2D O -0.2065(6) 0.3758(7) 0.2832(11) 0.337(3) Uiso 0.50 1 d PDU A 1
C3D C -0.2348(11) 0.4117(9) 0.2908(10) 0.337(3) Uiso 0.50 1 d PDU A 1
H3D1 H -0.2559 0.3934 0.3008 0.405 Uiso 0.50 1 calc PR A 1
H3D2 H -0.2239 0.4326 0.3265 0.405 Uiso 0.50 1 calc PR A 1
C4D C -0.2494(5) 0.4431(7) 0.2408(11) 0.337(3) Uiso 0.50 1 d PDU A 1
H4D1 H -0.2518 0.4767 0.2567 0.405 Uiso 0.50 1 calc PR A 1
H4D2 H -0.2748 0.4316 0.2208 0.405 Uiso 0.50 1 calc PR A 1
O5D O -0.2271(7) 0.4463(6) 0.1937(9) 0.337(3) Uiso 0.50 1 d PDU A 1
C6D C -0.2546(9) 0.4448(10) 0.1354(8) 0.337(3) Uiso 0.50 1 d PDU A 1
H6D1 H -0.2558 0.4764 0.1130 0.405 Uiso 0.50 1 calc PR A 1
H6D2 H -0.2797 0.4361 0.1408 0.405 Uiso 0.50 1 calc PR A 1
C7D C -0.2382(9) 0.4047(12) 0.1049(12) 0.337(3) Uiso 0.50 1 d PDU A 1
H7D H -0.2203 0.3839 0.1299 0.405 Uiso 0.50 1 calc PR A 1
C1K C -0.2197(4) 0.3260(5) 0.2886(7) 0.337(3) Uiso 0.50 1 d PU A 2
H1K1 H -0.2446 0.3126 0.2696 0.405 Uiso 0.50 1 calc PR A 2
H1K2 H -0.2169 0.3288 0.3333 0.405 Uiso 0.50 1 calc PR A 2
O2K O -0.2129(6) 0.3727(7) 0.2614(11) 0.337(3) Uiso 0.50 1 d PDU A 2
C3K C -0.2448(10) 0.4056(9) 0.2625(10) 0.337(3) Uiso 0.50 1 d PDU A 2
H3K1 H -0.2669 0.3861 0.2661 0.405 Uiso 0.50 1 calc PR A 2
H3K2 H -0.2384 0.4288 0.2973 0.405 Uiso 0.50 1 calc PR A 2
C4K C -0.2518(5) 0.4316(5) 0.2057(12) 0.337(3) Uiso 0.50 1 d PDU A 2
H4K1 H -0.2278 0.4401 0.1952 0.405 Uiso 0.50 1 calc PR A 2
H4K2 H -0.2653 0.4625 0.2091 0.405 Uiso 0.50 1 calc PR A 2
O5K O -0.2742(6) 0.4001(9) 0.1575(10) 0.337(3) Uiso 0.50 1 d PDU A 2
C6K C -0.2625(8) 0.4140(12) 0.1019(10) 0.337(3) Uiso 0.50 1 d PDU A 2
H6K1 H -0.2352 0.4187 0.1100 0.405 Uiso 0.50 1 calc PR A 2
H6K2 H -0.2751 0.4447 0.0839 0.405 Uiso 0.50 1 calc PR A 2
C7K C -0.2746(10) 0.3712(12) 0.0613(12) 0.337(3) Uiso 0.50 1 d PDU A 2
H7K H -0.2619 0.3410 0.0734 0.405 Uiso 0.50 1 calc PR A 2
C1E C 0.2849(5) 0.3613(6) 0.1966(7) 0.337(3) Uiso 0.50 1 d PDU B 1
H1E1 H 0.2721 0.3937 0.1916 0.405 Uiso 0.50 1 calc PR B 1
H1E2 H 0.3032 0.3604 0.2365 0.405 Uiso 0.50 1 calc PR B 1
O2E O 0.3024(7) 0.3507(8) 0.1462(9) 0.337(3) Uiso 0.50 1 d PDU B 1
C3E C 0.3259(7) 0.3938(14) 0.1425(10) 0.337(3) Uiso 0.50 1 d PDU B 1
H3E1 H 0.3237 0.4166 0.1758 0.405 Uiso 0.50 1 calc PR B 1
H3E2 H 0.3521 0.3824 0.1511 0.405 Uiso 0.50 1 calc PR B 1
C4E C 0.3191(9) 0.4213(12) 0.0874(11) 0.337(3) Uiso 0.50 1 d PDU B 1
H4E1 H 0.3433 0.4327 0.0804 0.405 Uiso 0.50 1 calc PR B 1
H4E2 H 0.3044 0.4510 0.0925 0.405 Uiso 0.50 1 calc PR B 1
O5E O 0.2992(8) 0.3944(11) 0.0330(8) 0.337(3) Uiso 0.50 1 d PDU B 1
C6E C 0.2700(10) 0.4291(12) 0.0017(9) 0.337(3) Uiso 0.50 1 d PDU B 1
H6E1 H 0.2808 0.4566 -0.0174 0.405 Uiso 0.50 1 calc PR B 1
H6E2 H 0.2555 0.4425 0.0300 0.405 Uiso 0.50 1 calc PR B 1
C7E C 0.2469(9) 0.3959(14) -0.0451(13) 0.337(3) Uiso 0.50 1 d PDU B 1
H7E H 0.2377 0.3664 -0.0311 0.405 Uiso 0.50 1 calc PR B 1
C1L C 0.2849(5) 0.3613(6) 0.1966(7) 0.337(3) Uiso 0.50 1 d PU B 2
H1L1 H 0.2838 0.3809 0.2333 0.405 Uiso 0.50 1 calc PR B 2
H1L2 H 0.3105 0.3481 0.2022 0.405 Uiso 0.50 1 calc PR B 2
O2L O 0.2764(6) 0.3927(11) 0.1429(10) 0.337(3) Uiso 0.50 1 d PDU B 2
C3L C 0.3047(10) 0.4324(9) 0.1558(12) 0.337(3) Uiso 0.50 1 d PDU B 2
H3L1 H 0.2944 0.4615 0.1728 0.405 Uiso 0.50 1 calc PR B 2
H3L2 H 0.3270 0.4209 0.1862 0.405 Uiso 0.50 1 calc PR B 2
C4L C 0.3148(6) 0.4454(9) 0.1005(10) 0.337(3) Uiso 0.50 1 d PDU B 2
H4L1 H 0.3300 0.4759 0.1067 0.405 Uiso 0.50 1 calc PR B 2
H4L2 H 0.2921 0.4518 0.0682 0.405 Uiso 0.50 1 calc PR B 2
O5L O 0.3368(6) 0.4044(12) 0.0808(9) 0.337(3) Uiso 0.50 1 d PDU B 2
C6L C 0.3265(8) 0.4110(14) 0.0145(9) 0.337(3) Uiso 0.50 1 d PDU B 2
H6L1 H 0.3490 0.4100 -0.0025 0.405 Uiso 0.50 1 calc PR B 2
H6L2 H 0.3139 0.4431 0.0039 0.405 Uiso 0.50 1 calc PR B 2
C7L C 0.3012(11) 0.3701(11) -0.0100(12) 0.337(3) Uiso 0.50 1 d PDU B 2
H7L H 0.3040 0.3403 0.0128 0.405 Uiso 0.50 1 calc PR B 2
C1I C 0.0646(5) 0.2932(6) 1.1085(5) 0.337(3) Uiso 1 1 d DU . .
H1I1 H 0.0423 0.3048 1.1222 0.405 Uiso 1 1 calc R . .
H1I2 H 0.0682 0.2577 1.1181 0.405 Uiso 1 1 calc R . .
O2I O 0.0969(5) 0.3208(6) 1.1381(7) 0.337(3) Uiso 1 1 d DU . .
C3I C 0.0993(6) 0.3147(5) 1.2051(7) 0.337(3) Uiso 1 1 d DU . .
H3I1 H 0.0738 0.3126 1.2124 0.405 Uiso 1 1 calc R . .
H3I2 H 0.1126 0.2837 1.2197 0.405 Uiso 1 1 calc R . .
C4I C 0.1185(5) 0.3553(5) 1.2380(6) 0.337(3) Uiso 1 1 d DU . .
H4I1 H 0.1454 0.3470 1.2492 0.405 Uiso 1 1 calc R . .
H4I2 H 0.1101 0.3586 1.2765 0.405 Uiso 1 1 calc R . .
O5I O 0.1148(4) 0.4031(4) 1.2085(7) 0.337(3) Uiso 1 1 d DU . .
C6I C 0.0895(5) 0.4388(4) 1.2265(10) 0.337(3) Uiso 1 1 d DU . .
H6I1 H 0.0747 0.4236 1.2532 0.405 Uiso 1 1 calc R . .
H6I2 H 0.0724 0.4536 1.1905 0.405 Uiso 1 1 calc R . .
C7I C 0.1162(6) 0.47551(9) 1.2601(9) 0.337(3) Uiso 1 1 d DU . .
H7I H 0.1374 0.4613 1.2868 0.405 Uiso 1 1 calc R . .
C1J C 0.3704(3) 0.2875(6) 0.6154(8) 0.337(3) Uiso 1 1 d DU . .
H1J1 H 0.3764 0.2940 0.6600 0.405 Uiso 1 1 calc R . .
H1J2 H 0.3777 0.2533 0.6085 0.405 Uiso 1 1 calc R . .
O2J O 0.3895(4) 0.3216(5) 0.5849(7) 0.337(3) Uiso 1 1 d DU . .
C3J C 0.4299(4) 0.3139(5) 0.6155(10) 0.337(3) Uiso 1 1 d DU . .
H3J1 H 0.4325 0.3079 0.6597 0.405 Uiso 1 1 calc R . .
H3J2 H 0.4397 0.2849 0.5976 0.405 Uiso 1 1 calc R . .
C4J C 0.4501(4) 0.3569(5) 0.6067(10) 0.337(3) Uiso 1 1 d DU . .
H4J1 H 0.4436 0.3665 0.5631 0.405 Uiso 1 1 calc R . .
H4J2 H 0.4772 0.3500 0.6184 0.405 Uiso 1 1 calc R . .
O5J O 0.4410(5) 0.3972(4) 0.6442(6) 0.337(3) Uiso 1 1 d DU . .
C6J C 0.4343(6) 0.4437(4) 0.6111(8) 0.337(3) Uiso 1 1 d DU . .
H6J1 H 0.4075 0.4496 0.5932 0.405 Uiso 1 1 calc R . .
H6J2 H 0.4487 0.4467 0.5792 0.405 Uiso 1 1 calc R . .
C7J C 0.4491(7) 0.47559(9) 0.6648(9) 0.337(3) Uiso 1 1 d DU . .
H7J H 0.4595 0.4596 0.7024 0.405 Uiso 1 1 calc R . .
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'
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
C1A C1A C2A 107.3(4) 6 .
C1A C1A H1A 126.3 6 .
C2A C1A H1A 126.3 . .
C3A C2A N1A 125.7(7) . .
C3A C2A C1A 124.6(7) . .
N1A C2A C1A 109.2(8) . .
C4A C3A C2A 124.9(8) . .
C4A C3A C1B 119.5(7) . .
C2A C3A C1B 115.5(7) . .
C3A C4A N2A 126.8(7) . .
C3A C4A C5A 125.9(8) . .
N2A C4A C5A 107.3(7) . .
C6A C5A C4A 108.6(8) . .
C6A C5A H5A 125.7 . .
C4A C5A H5A 125.7 . .
C5A C6A C7A 106.7(9) . .
C5A C6A H6A 126.7 . .
C7A C6A H6A 126.7 . .
C8A C7A N2A 126.9(8) . .
C8A C7A C6A 124.0(8) . .
N2A C7A C6A 109.1(8) . .
C9A C8A C7A 124.8(8) . .
C9A C8A C1C 117.5(7) . .
C7A C8A C1C 117.5(7) . .
C8A C9A N3A 125.7(7) . .
C8A C9A C10A 125.0(7) . .
N3A C9A C10A 109.3(8) . .
C10A C10A C9A 107.4(4) ? .
C10A C10A H10A 126.3 ? .
C9A C10A H10A 126.3 . .
C2A N1A C2A 107.0(10) 6 .
C2A N1A Zn1 126.0(5) 6 .
C2A N1A Zn1 126.0(5) . .
C7A N2A C4A 108.2(7) . .
C7A N2A Zn1 125.8(6) . .
C4A N2A Zn1 126.0(5) . .
C9A N3A C9A 106.4(10) . 6
C9A N3A Zn1 126.6(5) . .
C9A N3A Zn1 126.6(5) 6 .
N3A Zn1 N1A 160.2(4) . .
N3A Zn1 N2A 88.3(2) . .
N1A Zn1 N2A 88.1(2) . .
N3A Zn1 N2A 88.3(2) . 6
N1A Zn1 N2A 88.1(2) . 6
N2A Zn1 N2A 159.2(4) . 6
N3A Zn1 N4A 99.5(4) . .
N1A Zn1 N4A 100.3(4) . .
N2A Zn1 N4A 100.39(19) . .
N2A Zn1 N4A 100.39(19) 6 .
C10F C1F C2F 111.6(9) 2_556 .
C10F C1F H1F 124.2 2_556 .
C2F C1F H1F 124.2 . .
C3F C2F N2F 126.9(9) . 2_556
C3F C2F C1F 124.7(9) . .
N2F C2F C1F 108.1(8) 2_556 .
C2F C3F C4F 124.5(8) . .
C2F C3F C1G 119.3(8) . .
C4F C3F C1G 116.0(7) . .
C3F C4F N1F 125.6(8) . .
C3F C4F C5F 125.5(9) . .
N1F C4F C5F 108.8(9) . .
C6F C5F C4F 106.2(10) . .
C6F C5F H5F 126.9 . .
C4F C5F H5F 126.9 . .
C5F C6F C7F 112.1(11) . .
C5F C6F H6F 123.9 . .
C7F C6F H6F 123.9 . .
C8F C7F N1F 126.2(9) . .
C8F C7F C6F 128.3(10) . .
N1F C7F C6F 105.4(9) . .
C7F C8F C9F 124.9(10) . .
C7F C8F C1H 115.9(9) . .
C9F C8F C1H 118.0(9) . .
C8F C9F N2F 124.2(9) . .
C8F C9F C10F 122.2(9) . .
N2F C9F C10F 113.4(8) . .
C1F C10F C9F 101.7(9) 2_556 .
C1F C10F H10F 129.1 2_556 .
C9F C10F H10F 129.1 . .
C4F N1F C7F 107.4(8) . .
C4F N1F Zn2 125.7(7) . .
C7F N1F Zn2 126.6(6) . .
C2F N2F C9F 104.9(8) 2_556 .
C2F N2F Zn2 125.8(7) 2_556 .
C9F N2F Zn2 129.0(6) . .
N1F Zn2 N1F 160.3(4) 2_556 .
N1F Zn2 N2F 88.8(3) 2_556 .
N1F Zn2 N2F 87.3(3) . .
N1F Zn2 N2F 87.3(3) 2_556 2_556
N1F Zn2 N2F 88.8(3) . 2_556
N2F Zn2 N2F 157.2(4) . 2_556
N1F Zn2 N3F 99.8(2) 2_556 .
N1F Zn2 N3F 99.8(2) . .
N2F Zn2 N3F 101.4(2) . .
N2F Zn2 N3F 101.4(2) 2_556 .
N4A C20A H20C 101.9(18) . .
N4A C20B H20D 105.9(15) . .
N4A C21A C21B 111.6(6) . 2
N4A C21A H21A 109.3 . .
C21B C21A H21A 109.3 2 .
N4A C21A H21B 109.3 . .
C21B C21A H21B 109.3 2 .
H21A C21A H21B 108.0 . .
N4A C21B C21A 112.0(7) . 2
N4A C21B H21C 109.2 . .
C21A C21B H21C 109.2 2 .
N4A C21B H21D 109.2 . .
C21A C21B H21D 109.2 2 .
H21C C21B H21D 107.9 . .
C21A N4A C21A 108.2(11) 6 .
C20B N4A C21B 106.4(8) . 6
C20B N4A C21B 106.4(8) . .
C21B N4A C21B 107.4(11) 6 .
C21A N4A C20A 106.6(7) 6 .
C21A N4A C20A 106.6(7) . .
C21A N4A Zn1 110.9(4) 6 .
C21A N4A Zn1 110.9(4) . .
C20B N4A Zn1 111.0(8) . .
C21B N4A Zn1 112.6(6) 6 .
C21B N4A Zn1 112.6(6) . .
C20A N4A Zn1 113.2(9) . .
N3F C20F C20F 110.7(5) . 6_565
N3F C20F H20A 109.5 . .
C20F C20F H20A 109.5 6_565 .
N3F C20F H20B 109.5 . .
C20F C20F H20B 109.5 6_565 .
H20A C20F H20B 108.1 . .
N3F C21F C21F 110.5(5) . 6_565
N3F C21F H21E 109.5 . .
C21F C21F H21E 109.5 6_565 .
N3F C21F H21F 109.5 . .
C21F C21F H21F 109.5 6_565 .
H21E C21F H21F 108.1 . .
N3F C22F C22F 110.9(5) . 6_565
N3F C22F H22A 109.5 . .
C22F C22F H22A 109.5 6_565 .
N3F C22F H22B 109.5 . .
C22F C22F H22B 109.5 6_565 .
H22A C22F H22B 108.0 . .
C21F N3F C22F 108.1(9) 2_556 2_556
C21F N3F C22F 108.1(9) . .
C21F N3F C20F 107.7(9) . .
C22F N3F C20F 108.7(9) . .
C21F N3F C20F 107.7(9) 2_556 2_556
C22F N3F C20F 108.7(9) 2_556 2_556
C21F N3F Zn2 110.5(5) 2_556 .
C21F N3F Zn2 110.5(5) . .
C22F N3F Zn2 110.9(5) 2_556 .
C22F N3F Zn2 110.9(5) . .
C20F N3F Zn2 110.7(5) . .
C20F N3F Zn2 110.7(5) 2_556 .
C2B C1B C6B 121.1(8) . .
C2B C1B C3A 118.9(7) . .
C6B C1B C3A 120.0(7) . .
C1B C2B C3B 119.0(8) . .
C1B C2B C7B 121.5(8) . .
C3B C2B C7B 119.4(7) . .
C4B C3B C2B 120.1(8) . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 119.3(7) . .
C3B C4B C9B 120.7(6) . .
C5B C4B C9B 119.6(7) . .
C6B C5B C4B 121.1(8) . .
C6B C5B H5B 119.4 . .
C4B C5B H5B 119.4 . .
C5B C6B C1B 119.0(8) . .
C5B C6B C8B 116.1(8) . .
C1B C6B C8B 124.9(8) . .
C2B C7B H7B1 109.5 . .
C2B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C2B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C6B C8B H8B1 109.5 . .
C6B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C6B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C10B C9B C14B 120.0 . .
C10B C9B C4B 122.3(6) . .
C14B C9B C4B 117.7(6) . .
N11B C10B C9B 120.0 . .
N11B C10B H10B 120.0 . .
C9B C10B H10B 120.0 . .
C10B N11B C12B 120.0 . .
C13B C12B N11B 120.0 . .
C13B C12B C1D 115.8(6) . .
N11B C12B C1D 124.1(6) . .
C14B C13B C12B 120.0 . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C9B 120.0 . .
C13B C14B H14B 120.0 . .
C9B C14B H14B 120.0 . .
C6C C1C C2C 120.8(8) . .
C6C C1C C8A 120.6(7) . .
C2C C1C C8A 118.6(7) . .
C3C C2C C1C 118.9(8) . .
C3C C2C C7C 120.8(9) . .
C1C C2C C7C 120.0(8) . .
C4C C3C C2C 121.1(9) . .
C4C C3C H3C 119.5 . .
C2C C3C H3C 119.5 . .
C5C C4C C3C 117.7(8) . .
C5C C4C C9C 122.7(7) . .
C3C C4C C9C 119.5(7) . .
C4C C5C C6C 122.9(8) . .
C4C C5C H5C 118.5 . .
C6C C5C H5C 118.5 . .
C1C C6C C5C 118.4(8) . .
C1C C6C C8C 121.5(8) . .
C5C C6C C8C 120.1(7) . .
C2C C7C H7C1 109.5 . .
C2C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C2C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
C6C C8C H8C1 109.5 . .
C6C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C6C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C10C C9C C14C 120.0 . .
C10C C9C C4C 122.0(6) . .
C14C C9C C4C 118.0(6) . .
N11C C10C C9C 120.0 . .
N11C C10C H10C 120.0 . .
C9C C10C H10C 120.0 . .
C12C N11C C10C 120.0 . .
N11C C12C C13C 120.0 . .
N11C C12C C1E 123.5(6) . .
C13C C12C C1E 116.5(6) . .
C14C C13C C12C 120.0 . .
C14C C13C H13C 120.0 . .
C12C C13C H13C 120.0 . .
C13C C14C C9C 120.0 . .
C13C C14C H14C 120.0 . .
C9C C14C H14C 120.0 . .
C6G C1G C2G 119.9(8) . .
C6G C1G C3F 119.5(8) . .
C2G C1G C3F 120.6(8) . .
C1G C2G C3G 119.8(8) . .
C1G C2G C7G 119.9(8) . .
C3G C2G C7G 119.6(9) . .
C4G C3G C2G 119.7(9) . .
C4G C3G H3G 120.1 . .
C2G C3G H3G 120.1 . .
C5G C4G C3G 118.9(8) . .
C5G C4G C9G 120.1(8) . .
C3G C4G C9G 121.0(8) . .
C4G C5G C6G 122.1(9) . .
C4G C5G H5G 118.9 . .
C6G C5G H5G 118.9 . .
C1G C6G C5G 119.4(8) . .
C1G C6G C8G 119.8(8) . .
C5G C6G C8G 120.7(8) . .
C2G C7G H7G1 109.5 . .
C2G C7G H7G2 109.5 . .
H7G1 C7G H7G2 109.5 . .
C2G C7G H7G3 109.5 . .
H7G1 C7G H7G3 109.5 . .
H7G2 C7G H7G3 109.5 . .
C6G C8G H8G1 109.5 . .
C6G C8G H8G2 109.5 . .
H8G1 C8G H8G2 109.5 . .
C6G C8G H8G3 109.5 . .
H8G1 C8G H8G3 109.5 . .
H8G2 C8G H8G3 109.5 . .
C10G C9G C14G 120.0 . .
C10G C9G C4G 121.3(7) . .
C14G C9G C4G 118.7(7) . .
C9G C10G N11G 120.0 . .
C9G C10G H10G 120.0 . .
N11G C10G H10G 120.0 . .
C12G N11G C10G 120.0 . .
C13G C12G N11G 120.0 . .
C13G C12G C1I 120.0(7) . .
N11G C12G C1I 119.6(7) . .
C12G C13G C14G 120.0 . .
C12G C13G H13G 120.0 . .
C14G C13G H13G 120.0 . .
C13G C14G C9G 120.0 . .
C13G C14G H14G 120.0 . .
C9G C14G H14G 120.0 . .
C6H C1H C2H 118.9(10) . .
C6H C1H C8F 122.6(10) . .
C2H C1H C8F 118.4(9) . .
C1H C2H C3H 120.1(9) . .
C1H C2H C7H 120.5(10) . .
C3H C2H C7H 118.6(10) . .
C4H C3H C2H 120.5(10) . .
C4H C3H H3H 119.7 . .
C2H C3H H3H 119.7 . .
C3H C4H C5H 117.5(9) . .
C3H C4H C9H 119.4(8) . .
C5H C4H C9H 121.8(8) . .
C6H C5H C4H 122.2(10) . .
C6H C5H H5H 118.9 . .
C4H C5H H5H 118.9 . .
C5H C6H C1H 120.2(10) . .
C5H C6H C8H 120.0(10) . .
C1H C6H C8H 119.7(10) . .
C2H C7H H7H1 109.5 . .
C2H C7H H7H2 109.5 . .
H7H1 C7H H7H2 109.5 . .
C2H C7H H7H3 109.5 . .
H7H1 C7H H7H3 109.5 . .
H7H2 C7H H7H3 109.5 . .
C6H C8H H8H1 109.5 . .
C6H C8H H8H2 109.5 . .
H8H1 C8H H8H2 109.5 . .
C6H C8H H8H3 109.5 . .
H8H1 C8H H8H3 109.5 . .
H8H2 C8H H8H3 109.5 . .
C10H C9H C14H 120.0 . .
C10H C9H C4H 123.0(6) . .
C14H C9H C4H 117.0(6) . .
C9H C10H N11H 120.0 . .
C9H C10H H10H 120.0 . .
N11H C10H H10H 120.0 . .
C12H N11H C10H 120.0 . .
N11H C12H C13H 120.0 . .
N11H C12H C1J 121.1(6) . .
C13H C12H C1J 118.2(6) . .
C12H C13H C14H 120.0 . .
C12H C13H H13H 120.0 . .
C14H C13H H13H 120.0 . .
C13H C14H C9H 120.0 . .
C13H C14H H14H 120.0 . .
C9H C14H H14H 120.0 . .
O2D C1D C12B 101.8(14) . .
O2D C1D H1D1 111.4 . .
C12B C1D H1D1 111.4 . .
O2D C1D H1D2 111.4 . .
C12B C1D H1D2 111.4 . .
H1D1 C1D H1D2 109.3 . .
C1D O2D C3D 110.4(14) . .
C4D C3D O2D 117.2(11) . .
C4D C3D H3D1 108.0 . .
O2D C3D H3D1 108.0 . .
C4D C3D H3D2 108.0 . .
O2D C3D H3D2 108.0 . .
H3D1 C3D H3D2 107.2 . .
C3D C4D O5D 115.5(12) . .
C3D C4D H4D1 108.4 . .
O5D C4D H4D1 108.4 . .
C3D C4D H4D2 108.4 . .
O5D C4D H4D2 108.4 . .
H4D1 C4D H4D2 107.5 . .
C6D O5D C4D 104.7(13) . .
O5D C6D C7D 99.4(12) . .
O5D C6D H6D1 111.9 . .
C7D C6D H6D1 111.9 . .
O5D C6D H6D2 111.9 . .
C7D C6D H6D2 111.9 . .
H6D1 C6D H6D2 109.6 . .
C7E C7D C6D 124.8(12) 2 .
C7E C7D H7D 117.6 2 .
C6D C7D H7D 117.6 . .
C4K C3K O2K 105.2(12) . .
C4K C3K H3K1 110.7 . .
O2K C3K H3K1 110.7 . .
C4K C3K H3K2 110.7 . .
O2K C3K H3K2 110.7 . .
H3K1 C3K H3K2 108.8 . .
C3K C4K O5K 109.0(13) . .
C3K C4K H4K1 109.9 . .
O5K C4K H4K1 109.9 . .
C3K C4K H4K2 109.9 . .
O5K C4K H4K2 109.9 . .
H4K1 C4K H4K2 108.3 . .
C6K O5K C4K 104.6(12) . .
O5K C6K C7K 102.5(14) . .
O5K C6K H6K1 111.3 . .
C7K C6K H6K1 111.3 . .
O5K C6K H6K2 111.3 . .
C7K C6K H6K2 111.3 . .
H6K1 C6K H6K2 109.2 . .
C7L C7K C6K 127.4(13) 2 .
C7L C7K H7K 116.3 2 .
C6K C7K H7K 116.3 . .
O2E C1E C12C 100.4(12) . .
O2E C1E H1E1 111.7 . .
C12C C1E H1E1 111.7 . .
O2E C1E H1E2 111.7 . .
C12C C1E H1E2 111.7 . .
H1E1 C1E H1E2 109.5 . .
C1E O2E C3E 105.1(13) . .
C4E C3E O2E 118.7(11) . .
C4E C3E H3E1 107.6 . .
O2E C3E H3E1 107.6 . .
C4E C3E H3E2 107.6 . .
O2E C3E H3E2 107.6 . .
H3E1 C3E H3E2 107.1 . .
C3E C4E O5E 114.9(13) . .
C3E C4E H4E1 108.6 . .
O5E C4E H4E1 108.6 . .
C3E C4E H4E2 108.6 . .
O5E C4E H4E2 108.6 . .
H4E1 C4E H4E2 107.5 . .
C4E O5E C6E 104.5(13) . .
O5E C6E C7E 100.7(14) . .
O5E C6E H6E1 111.6 . .
C7E C6E H6E1 111.6 . .
O5E C6E H6E2 111.6 . .
C7E C6E H6E2 111.6 . .
H6E1 C6E H6E2 109.4 . .
C7D C7E C6E 124.7(12) 2 .
C7D C7E H7E 117.7 2 .
C6E C7E H7E 117.7 . .
C4L C3L O2L 108.9(13) . .
C4L C3L H3L1 109.9 . .
O2L C3L H3L1 109.9 . .
C4L C3L H3L2 109.9 . .
O2L C3L H3L2 109.9 . .
H3L1 C3L H3L2 108.3 . .
C3L C4L O5L 110.0(13) . .
C3L C4L H4L1 109.7 . .
O5L C4L H4L1 109.7 . .
C3L C4L H4L2 109.7 . .
O5L C4L H4L2 109.7 . .
H4L1 C4L H4L2 108.2 . .
C6L O5L C4L 100.4(12) . .
O5L C6L C7L 106.5(13) . .
O5L C6L H6L1 110.4 . .
C7L C6L H6L1 110.4 . .
O5L C6L H6L2 110.4 . .
C7L C6L H6L2 110.4 . .
H6L1 C6L H6L2 108.6 . .
C7K C7L C6L 125.8(13) 2 .
C7K C7L H7L 117.1 2 .
C6L C7L H7L 117.1 . .
O2I C1I C12G 106.0(11) . .
O2I C1I H1I1 110.5 . .
C12G C1I H1I1 110.5 . .
O2I C1I H1I2 110.5 . .
C12G C1I H1I2 110.5 . .
H1I1 C1I H1I2 108.7 . .
C1I O2I C3I 104.9(9) . .
C4I C3I O2I 110.1(9) . .
C4I C3I H3I1 109.6 . .
O2I C3I H3I1 109.6 . .
C4I C3I H3I2 109.6 . .
O2I C3I H3I2 109.6 . .
H3I1 C3I H3I2 108.1 . .
C3I C4I O5I 118.2(9) . .
C3I C4I H4I1 107.7 . .
O5I C4I H4I1 107.7 . .
C3I C4I H4I2 107.7 . .
O5I C4I H4I2 107.7 . .
H4I1 C4I H4I2 107.1 . .
C4I O5I C6I 117.7(11) . .
O5I C6I C7I 101.2(9) . .
O5I C6I H6I1 111.5 . .
C7I C6I H6I1 111.5 . .
O5I C6I H6I2 111.5 . .
C7I C6I H6I2 111.5 . .
H6I1 C6I H6I2 109.3 . .
C7I C7I C6I 132.3(7) 6_565 .
C7I C7I H7I 113.9 6_565 .
C6I C7I H7I 113.9 . .
O2J C1J C12H 106.6(10) . .
O2J C1J H1J1 110.4 . .
C12H C1J H1J1 110.4 . .
O2J C1J H1J2 110.4 . .
C12H C1J H1J2 110.4 . .
H1J1 C1J H1J2 108.6 . .
C1J O2J C3J 103.6(9) . .
C4J C3J O2J 108.5(10) . .
C4J C3J H3J1 110.0 . .
O2J C3J H3J1 110.0 . .
C4J C3J H3J2 110.0 . .
O2J C3J H3J2 110.0 . .
H3J1 C3J H3J2 108.4 . .
C3J C4J O5J 109.6(10) . .
C3J C4J H4J1 109.8 . .
O5J C4J H4J1 109.8 . .
C3J C4J H4J2 109.8 . .
O5J C4J H4J2 109.8 . .
H4J1 C4J H4J2 108.2 . .
C6J O5J C4J 112.7(11) . .
O5J C6J C7J 95.8(8) . .
O5J C6J H6J1 112.6 . .
C7J C6J H6J1 112.6 . .
O5J C6J H6J2 112.6 . .
C7J C6J H6J2 112.6 . .
H6J1 C6J H6J2 110.1 . .
C7J C7J C6J 125.6(6) 6_565 .
C7J C7J H7J 117.2 6_565 .
C6J C7J H7J 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1A 1.346(10) 6
C1A C2A 1.451(7) .
C1A H1A 0.9500 .
C2A C3A 1.399(7) .
C2A N1A 1.374(7) .
C3A C4A 1.376(7) .
C3A C1B 1.507(9) .
C4A N2A 1.383(7) .
C4A C5A 1.462(7) .
C5A C6A 1.341(9) .
C5A H5A 0.9500 .
C6A C7A 1.457(7) .
C6A H6A 0.9500 .
C7A C8A 1.387(7) .
C7A N2A 1.365(7) .
C8A C9A 1.383(7) .
C8A C1C 1.533(9) .
C9A N3A 1.387(7) .
C9A C10A 1.458(7) .
C10A C10A 1.350(10) 6
C10A H10A 0.9500 .
N1A C2A 1.374(7) 6
N1A Zn1 2.072(11) .
N2A Zn1 2.082(7) .
N3A C9A 1.387(7) 6
N3A Zn1 2.048(11) .
Zn1 N2A 2.082(7) 6
Zn1 N4A 2.192(10) .
C1F C10F 1.348(9) 2_556
C1F C2F 1.460(8) .
C1F H1F 0.9500 .
C2F C3F 1.387(7) .
C2F N2F 1.375(7) 2_556
C3F C4F 1.390(7) .
C3F C1G 1.526(9) .
C4F N1F 1.381(7) .
C4F C5F 1.462(8) .
C5F C6F 1.265(13) .
C5F H5F 0.9500 .
C6F C7F 1.463(8) .
C6F H6F 0.9500 .
C7F C8F 1.387(7) .
C7F N1F 1.380(7) .
C8F C9F 1.383(7) .
C8F C1H 1.496(10) .
C9F N2F 1.386(7) .
C9F C10F 1.468(8) .
C10F C1F 1.348(9) 2_556
C10F H10F 0.9500 .
N1F Zn2 2.062(8) .
N2F C2F 1.375(7) 2_556
N2F Zn2 2.037(8) .
Zn2 N1F 2.062(8) 2_556
Zn2 N2F 2.037(8) 2_556
Zn2 N3F 2.206(9) .
C20A N4A 1.421(13) .
C20A H20C 0.968(5) .
C20B N4A 1.409(14) .
C20B H20D 0.966(5) .
C21A N4A 1.396(10) .
C21A C21B 1.624(12) 2
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C21B N4A 1.410(10) .
C21B C21A 1.624(12) 2
C21B H21C 0.9900 .
C21B H21D 0.9900 .
N4A C21A 1.396(10) 6
N4A C21B 1.410(10) 6
C20F N3F 1.405(9) .
C20F C20F 1.577(19) 6_565
C20F H20A 0.9900 .
C20F H20B 0.9900 .
C21F N3F 1.393(9) .
C21F C21F 1.60(2) 6_565
C21F H21E 0.9900 .
C21F H21F 0.9900 .
C22F N3F 1.403(9) .
C22F C22F 1.570(19) 6_565
C22F H22A 0.9900 .
C22F H22B 0.9900 .
N3F C21F 1.393(9) 2_556
N3F C22F 1.403(9) 2_556
N3F C20F 1.405(9) 2_556
C1B C2B 1.389(9) .
C1B C6B 1.382(9) .
C2B C3B 1.402(9) .
C2B C7B 1.520(9) .
C3B C4B 1.379(8) .
C3B H3B 0.9500 .
C4B C5B 1.393(9) .
C4B C9B 1.473(7) .
C5B C6B 1.380(9) .
C5B H5B 0.9500 .
C6B C8B 1.510(10) .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B C10B 1.3900 .
C9B C14B 1.3900 .
C10B N11B 1.3900 .
C10B H10B 0.9500 .
N11B C12B 1.3900 .
C12B C13B 1.3900 .
C12B C1D 1.494(9) .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C1C C6C 1.365(8) .
C1C C2C 1.386(9) .
C2C C3C 1.391(10) .
C2C C7C 1.526(10) .
C3C C4C 1.376(9) .
C3C H3C 0.9500 .
C4C C5C 1.369(9) .
C4C C9C 1.476(7) .
C5C C6C 1.376(9) .
C5C H5C 0.9500 .
C6C C8C 1.507(10) .
C7C H7C1 0.9800 .
C7C H7C2 0.9800 .
C7C H7C3 0.9800 .
C8C H8C1 0.9800 .
C8C H8C2 0.9800 .
C8C H8C3 0.9800 .
C9C C10C 1.3900 .
C9C C14C 1.3900 .
C10C N11C 1.3900 .
C10C H10C 0.9500 .
N11C C12C 1.3900 .
C12C C13C 1.3900 .
C12C C1E 1.502(9) .
C13C C14C 1.3900 .
C13C H13C 0.9500 .
C14C H14C 0.9500 .
C1G C6G 1.370(9) .
C1G C2G 1.389(9) .
C2G C3G 1.405(10) .
C2G C7G 1.506(10) .
C3G C4G 1.397(10) .
C3G H3G 0.9500 .
C4G C5G 1.355(9) .
C4G C9G 1.478(8) .
C5G C6G 1.393(9) .
C5G H5G 0.9500 .
C6G C8G 1.503(10) .
C7G H7G1 0.9800 .
C7G H7G2 0.9800 .
C7G H7G3 0.9800 .
C8G H8G1 0.9800 .
C8G H8G2 0.9800 .
C8G H8G3 0.9800 .
C9G C10G 1.3900 .
C9G C14G 1.3900 .
C10G N11G 1.3900 .
C10G H10G 0.9500 .
N11G C12G 1.3900 .
C12G C13G 1.3900 .
C12G C1I 1.498(9) .
C13G C14G 1.3900 .
C13G H13G 0.9500 .
C14G H14G 0.9500 .
C1H C6H 1.396(10) .
C1H C2H 1.400(10) .
C2H C3H 1.411(10) .
C2H C7H 1.501(11) .
C3H C4H 1.402(10) .
C3H H3H 0.9500 .
C4H C5H 1.395(10) .
C4H C9H 1.468(7) .
C5H C6H 1.385(10) .
C5H H5H 0.9500 .
C6H C8H 1.509(11) .
C7H H7H1 0.9800 .
C7H H7H2 0.9800 .
C7H H7H3 0.9800 .
C8H H8H1 0.9800 .
C8H H8H2 0.9800 .
C8H H8H3 0.9800 .
C9H C10H 1.3900 .
C9H C14H 1.3900 .
C10H N11H 1.3900 .
C10H H10H 0.9500 .
N11H C12H 1.3900 .
C12H C13H 1.3900 .
C12H C1J 1.504(9) .
C13H C14H 1.3900 .
C13H H13H 0.9500 .
C14H H14H 0.9500 .
C1D O2D 1.450(10) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
O2D C3D 1.465(10) .
C3D C4D 1.414(9) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D O5D 1.484(10) .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
O5D C6D 1.461(10) .
C6D C7D 1.485(10) .
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C7D C7E 1.332(4) 2
C7D H7D 0.9500 .
O2K C3K 1.479(10) .
C3K C4K 1.430(10) .
C3K H3K1 0.9900 .
C3K H3K2 0.9900 .
C4K O5K 1.475(10) .
C4K H4K1 0.9900 .
C4K H4K2 0.9900 .
O5K C6K 1.464(10) .
C6K C7K 1.481(10) .
C6K H6K1 0.9900 .
C6K H6K2 0.9900 .
C7K C7L 1.331(4) 2
C7K H7K 0.9500 .
C1E O2E 1.457(10) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
O2E C3E 1.467(10) .
C3E C4E 1.418(9) .
C3E H3E1 0.9900 .
C3E H3E2 0.9900 .
C4E O5E 1.468(10) .
C4E H4E1 0.9900 .
C4E H4E2 0.9900 .
O5E C6E 1.477(10) .
C6E C7E 1.494(10) .
C6E H6E1 0.9900 .
C6E H6E2 0.9900 .
C7E C7D 1.332(4) 2
C7E H7E 0.9500 .
O2L C3L 1.481(10) .
C3L C4L 1.422(9) .
C3L H3L1 0.9900 .
C3L H3L2 0.9900 .
C4L O5L 1.500(10) .
C4L H4L1 0.9900 .
C4L H4L2 0.9900 .
O5L C6L 1.462(10) .
C6L C7L 1.474(10) .
C6L H6L1 0.9900 .
C6L H6L2 0.9900 .
C7L C7K 1.331(4) 2
C7L H7L 0.9500 .
C1I O2I 1.434(8) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
O2I C3I 1.499(8) .
C3I C4I 1.421(8) .
C3I H3I1 0.9900 .
C3I H3I2 0.9900 .
C4I O5I 1.448(8) .
C4I H4I1 0.9900 .
C4I H4I2 0.9900 .
O5I C6I 1.464(8) .
C6I C7I 1.479(8) .
C6I H6I1 0.9900 .
C6I H6I2 0.9900 .
C7I C7I 1.329(5) 6_565
C7I H7I 0.9500 .
C1J O2J 1.431(8) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
O2J C3J 1.501(8) .
C3J C4J 1.422(8) .
C3J H3J1 0.9900 .
C3J H3J2 0.9900 .
C4J O5J 1.467(8) .
C4J H4J1 0.9900 .
C4J H4J2 0.9900 .
O5J C6J 1.457(8) .
C6J C7J 1.483(7) .
C6J H6J1 0.9900 .
C6J H6J2 0.9900 .
C7J C7J 1.324(5) 6_565
C7J H7J 0.9500 .
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_4
C1A C1A C2A C3A -172.1(7) 6 .
C1A C1A C2A N1A 0.2(8) 6 .
N1A C2A C3A C4A 7.9(15) . .
C1A C2A C3A C4A 179.0(9) . .
N1A C2A C3A C1B -170.1(9) . .
C1A C2A C3A C1B 1.0(13) . .
C2A C3A C4A N2A -0.2(15) . .
C1B C3A C4A N2A 177.7(8) . .
C2A C3A C4A C5A -177.5(8) . .
C1B C3A C4A C5A 0.4(14) . .
C3A C4A C5A C6A 178.9(9) . .
N2A C4A C5A C6A 1.1(11) . .
C4A C5A C6A C7A -3.3(12) . .
C5A C6A C7A C8A -177.0(10) . .
C5A C6A C7A N2A 4.4(12) . .
N2A C7A C8A C9A -6.2(16) . .
C6A C7A C8A C9A 175.5(10) . .
N2A C7A C8A C1C 178.5(8) . .
C6A C7A C8A C1C 0.2(14) . .
C7A C8A C9A N3A 1.4(17) . .
C1C C8A C9A N3A 176.7(9) . .
C7A C8A C9A C10A -178.0(9) . .
C1C C8A C9A C10A -2.7(14) . .
C8A C9A C10A C10A 176.7(8) . ?
N3A C9A C10A C10A -2.8(8) . ?
C3A C2A N1A C2A 171.9(6) . 6
C1A C2A N1A C2A -0.4(13) . 6
C3A C2A N1A Zn1 -18.5(15) . .
C1A C2A N1A Zn1 169.2(6) . .
C8A C7A N2A C4A 177.8(9) . .
C6A C7A N2A C4A -3.7(10) . .
C8A C7A N2A Zn1 -2.4(14) . .
C6A C7A N2A Zn1 176.1(6) . .
C3A C4A N2A C7A -176.0(9) . .
C5A C4A N2A C7A 1.7(10) . .
C3A C4A N2A Zn1 4.2(13) . .
C5A C4A N2A Zn1 -178.1(5) . .
C8A C9A N3A C9A -175.1(6) . 6
C10A C9A N3A C9A 4.4(13) . 6
C8A C9A N3A Zn1 11.5(15) . .
C10A C9A N3A Zn1 -169.0(7) . .
C9A N3A Zn1 N1A -93.9(9) . .
C9A N3A Zn1 N1A 93.9(9) 6 .
C9A N3A Zn1 N2A -14.2(9) . .
C9A N3A Zn1 N2A 173.7(9) 6 .
C9A N3A Zn1 N2A -173.7(9) . 6
C9A N3A Zn1 N2A 14.2(9) 6 6
C9A N3A Zn1 N4A 86.1(9) . .
C9A N3A Zn1 N4A -86.1(9) 6 .
C2A N1A Zn1 N3A -96.1(9) 6 .
C2A N1A Zn1 N3A 96.1(9) . .
C2A N1A Zn1 N2A -175.9(9) 6 .
C2A N1A Zn1 N2A 16.4(9) . .
C2A N1A Zn1 N2A -16.4(9) 6 6
C2A N1A Zn1 N2A 175.9(9) . 6
C2A N1A Zn1 N4A 83.9(9) 6 .
C2A N1A Zn1 N4A -83.9(9) . .
C7A N2A Zn1 N3A 10.0(8) . .
C4A N2A Zn1 N3A -170.2(7) . .
C7A N2A Zn1 N1A 170.5(7) . .
C4A N2A Zn1 N1A -9.7(7) . .
C7A N2A Zn1 N2A 90.8(13) . 6
C4A N2A Zn1 N2A -89.5(13) . 6
C7A N2A Zn1 N4A -89.4(7) . .
C4A N2A Zn1 N4A 90.4(7) . .
C10F C1F C2F C3F -178.6(10) 2_556 .
C10F C1F C2F N2F -4.3(13) 2_556 2_556
N2F C2F C3F C4F 0.5(17) 2_556 .
C1F C2F C3F C4F 173.7(10) . .
N2F C2F C3F C1G -173.7(8) 2_556 .
C1F C2F C3F C1G -0.5(15) . .
C2F C3F C4F N1F -1.8(17) . .
C1G C3F C4F N1F 172.5(8) . .
C2F C3F C4F C5F -177.0(9) . .
C1G C3F C4F C5F -2.6(15) . .
C3F C4F C5F C6F 172.3(11) . .
N1F C4F C5F C6F -3.6(12) . .
C4F C5F C6F C7F 2.6(14) . .
C5F C6F C7F C8F 179.9(12) . .
C5F C6F C7F N1F -0.8(14) . .
N1F C7F C8F C9F -4.7(18) . .
C6F C7F C8F C9F 174.5(11) . .
N1F C7F C8F C1H -171.6(10) . .
C6F C7F C8F C1H 7.6(17) . .
C7F C8F C9F N2F 6.7(18) . .
C1H C8F C9F N2F 173.4(9) . .
C7F C8F C9F C10F -177.5(11) . .
C1H C8F C9F C10F -10.9(16) . .
C8F C9F C10F C1F 179.3(10) . 2_556
N2F C9F C10F C1F -4.6(12) . 2_556
C3F C4F N1F C7F -172.8(10) . .
C5F C4F N1F C7F 3.0(11) . .
C3F C4F N1F Zn2 13.1(14) . .
C5F C4F N1F Zn2 -171.1(6) . .
C8F C7F N1F C4F 177.8(10) . .
C6F C7F N1F C4F -1.5(11) . .
C8F C7F N1F Zn2 -8.1(16) . .
C6F C7F N1F Zn2 172.5(6) . .
C8F C9F N2F C2F 178.1(10) . 2_556
C10F C9F N2F C2F 2.1(11) . 2_556
C8F C9F N2F Zn2 4.4(15) . .
C10F C9F N2F Zn2 -171.6(7) . .
C4F N1F Zn2 N1F -95.1(7) . 2_556
C7F N1F Zn2 N1F 91.9(8) . 2_556
C4F N1F Zn2 N2F -174.0(8) . .
C7F N1F Zn2 N2F 13.0(9) . .
C4F N1F Zn2 N2F -16.5(8) . 2_556
C7F N1F Zn2 N2F 170.6(9) . 2_556
C4F N1F Zn2 N3F 84.9(7) . .
C7F N1F Zn2 N3F -88.1(8) . .
C2F N2F Zn2 N1F 15.3(8) 2_556 2_556
C9F N2F Zn2 N1F -172.2(8) . 2_556
C2F N2F Zn2 N1F 176.0(8) 2_556 .
C9F N2F Zn2 N1F -11.6(8) . .
C2F N2F Zn2 N2F 95.5(7) 2_556 2_556
C9F N2F Zn2 N2F -92.0(8) . 2_556
C2F N2F Zn2 N3F -84.5(7) 2_556 .
C9F N2F Zn2 N3F 88.0(8) . .
C21B C21A N4A C21A 57.3(15) 2 6
C21B C21A N4A C20B 77.5(12) 2 .
C21B C21A N4A C21B 0(2) 2 6
C21B C21A N4A C21B -77.3(10) 2 .
C21B C21A N4A C20A -57.1(13) 2 .
C21B C21A N4A Zn1 179.2(9) 2 .
C21A C21B N4A C21A 0(2) 2 6
C21A C21B N4A C21A 78.9(9) 2 .
C21A C21B N4A C20B 57.4(13) 2 .
C21A C21B N4A C21B -56.3(16) 2 6
C21A C21B N4A C20A -77.3(12) 2 .
C21A C21B N4A Zn1 179.2(9) 2 .
N3A Zn1 N4A C21A 60.2(7) . 6
N1A Zn1 N4A C21A -119.8(7) . 6
N2A Zn1 N4A C21A 150.2(7) . 6
N2A Zn1 N4A C21A -29.9(8) 6 6
N3A Zn1 N4A C21A -60.2(7) . .
N1A Zn1 N4A C21A 119.8(7) . .
N2A Zn1 N4A C21A 29.9(8) . .
N2A Zn1 N4A C21A -150.2(7) 6 .
N3A Zn1 N4A C20B 0.0 . .
N1A Zn1 N4A C20B 180.0 . .
N2A Zn1 N4A C20B 90.0(2) . .
N2A Zn1 N4A C20B -90.0(2) 6 .
N3A Zn1 N4A C21B 119.2(7) . 6
N1A Zn1 N4A C21B -60.8(7) . 6
N2A Zn1 N4A C21B -150.8(7) . 6
N2A Zn1 N4A C21B 29.2(8) 6 6
N3A Zn1 N4A C21B -119.2(7) . .
N1A Zn1 N4A C21B 60.8(7) . .
N2A Zn1 N4A C21B -29.2(8) . .
N2A Zn1 N4A C21B 150.8(7) 6 .
N3A Zn1 N4A C20A 180.0 . .
N1A Zn1 N4A C20A 0.0 . .
N2A Zn1 N4A C20A -90.0(2) . .
N2A Zn1 N4A C20A 90.0(2) 6 .
C21F C21F N3F C21F 0.000(5) 6_565 2_556
C21F C21F N3F C22F -78.0(5) 6_565 2_556
C21F C21F N3F C22F 58.4(8) 6_565 .
C21F C21F N3F C20F -58.9(7) 6_565 .
C21F C21F N3F C20F 78.1(5) 6_565 2_556
C21F C21F N3F Zn2 180.000(3) 6_565 .
C22F C22F N3F C21F 78.8(5) 6_565 2_556
C22F C22F N3F C21F -58.7(8) 6_565 .
C22F C22F N3F C22F 0.000(4) 6_565 2_556
C22F C22F N3F C20F 58.0(8) 6_565 .
C22F C22F N3F C20F -78.8(5) 6_565 2_556
C22F C22F N3F Zn2 180.000(4) 6_565 .
C20F C20F N3F C21F -78.5(5) 6_565 2_556
C20F C20F N3F C21F 59.0(8) 6_565 .
C20F C20F N3F C22F 78.4(5) 6_565 2_556
C20F C20F N3F C22F -57.9(8) 6_565 .
C20F C20F N3F C20F 0.000(4) 6_565 2_556
C20F C20F N3F Zn2 180.000(4) 6_565 .
N1F Zn2 N3F C21F 137.7(16) 2_556 2_556
N1F Zn2 N3F C21F -42.3(16) . 2_556
N2F Zn2 N3F C21F -131.5(16) . 2_556
N2F Zn2 N3F C21F 48.5(16) 2_556 2_556
N1F Zn2 N3F C21F -42.3(16) 2_556 .
N1F Zn2 N3F C21F 137.7(16) . .
N2F Zn2 N3F C21F 48.5(16) . .
N2F Zn2 N3F C21F -131.5(16) 2_556 .
N1F Zn2 N3F C22F -102.4(13) 2_556 2_556
N1F Zn2 N3F C22F 77.6(13) . 2_556
N2F Zn2 N3F C22F -11.6(13) . 2_556
N2F Zn2 N3F C22F 168.4(13) 2_556 2_556
N1F Zn2 N3F C22F 77.6(13) 2_556 .
N1F Zn2 N3F C22F -102.4(13) . .
N2F Zn2 N3F C22F 168.4(13) . .
N2F Zn2 N3F C22F -11.6(13) 2_556 .
N1F Zn2 N3F C20F -161.5(14) 2_556 .
N1F Zn2 N3F C20F 18.5(14) . .
N2F Zn2 N3F C20F -70.8(14) . .
N2F Zn2 N3F C20F 109.2(14) 2_556 .
N1F Zn2 N3F C20F 18.5(14) 2_556 2_556
N1F Zn2 N3F C20F -161.5(14) . 2_556
N2F Zn2 N3F C20F 109.2(14) . 2_556
N2F Zn2 N3F C20F -70.8(14) 2_556 2_556
C4A C3A C1B C2B 77.2(11) . .
C2A C3A C1B C2B -104.7(10) . .
C4A C3A C1B C6B -102.1(11) . .
C2A C3A C1B C6B 76.1(11) . .
C6B C1B C2B C3B -3.3(15) . .
C3A C1B C2B C3B 177.5(8) . .
C6B C1B C2B C7B -178.6(9) . .
C3A C1B C2B C7B 2.2(14) . .
C1B C2B C3B C4B 7.5(15) . .
C7B C2B C3B C4B -177.1(9) . .
C2B C3B C4B C5B -8.0(15) . .
C2B C3B C4B C9B 179.4(8) . .
C3B C4B C5B C6B 4.2(15) . .
C9B C4B C5B C6B 177.0(8) . .
C4B C5B C6B C1B 0.0(16) . .
C4B C5B C6B C8B 178.4(10) . .
C2B C1B C6B C5B -0.4(15) . .
C3A C1B C6B C5B 178.8(9) . .
C2B C1B C6B C8B -178.7(10) . .
C3A C1B C6B C8B 0.5(16) . .
C3B C4B C9B C10B -38.4(9) . .
C5B C4B C9B C10B 148.9(8) . .
C3B C4B C9B C14B 142.1(8) . .
C5B C4B C9B C14B -30.5(8) . .
C14B C9B C10B N11B 0.0 . .
C4B C9B C10B N11B -179.4(3) . .
C9B C10B N11B C12B 0.0 . .
C10B N11B C12B C13B 0.0 . .
C10B N11B C12B C1D -175.2(10) . .
N11B C12B C13B C14B 0.0 . .
C1D C12B C13B C14B 175.6(9) . .
C12B C13B C14B C9B 0.0 . .
C10B C9B C14B C13B 0.0 . .
C4B C9B C14B C13B 179.4(3) . .
C9A C8A C1C C6C -83.8(12) . .
C7A C8A C1C C6C 91.9(12) . .
C9A C8A C1C C2C 98.5(12) . .
C7A C8A C1C C2C -85.9(13) . .
C6C C1C C2C C3C 1.1(18) . .
C8A C1C C2C C3C 178.9(11) . .
C6C C1C C2C C7C -171.8(11) . .
C8A C1C C2C C7C 6.0(17) . .
C1C C2C C3C C4C -4(2) . .
C7C C2C C3C C4C 169.0(13) . .
C2C C3C C4C C5C 3.1(19) . .
C2C C3C C4C C9C -179.9(10) . .
C3C C4C C5C C6C 0.5(17) . .
C9C C4C C5C C6C -176.5(9) . .
C2C C1C C6C C5C 2.3(16) . .
C8A C1C C6C C5C -175.5(9) . .
C2C C1C C6C C8C -176.8(11) . .
C8A C1C C6C C8C 5.4(15) . .
C4C C5C C6C C1C -3.2(17) . .
C4C C5C C6C C8C 175.9(10) . .
C5C C4C C9C C10C 141.9(9) . .
C3C C4C C9C C10C -35.0(10) . .
C5C C4C C9C C14C -38.6(10) . .
C3C C4C C9C C14C 144.5(10) . .
C14C C9C C10C N11C 0.0 . .
C4C C9C C10C N11C 179.5(4) . .
C9C C10C N11C C12C 0.0 . .
C10C N11C C12C C13C 0.0 . .
C10C N11C C12C C1E -179.6(11) . .
N11C C12C C13C C14C 0.0 . .
C1E C12C C13C C14C 179.6(10) . .
C12C C13C C14C C9C 0.0 . .
C10C C9C C14C C13C 0.0 . .
C4C C9C C14C C13C -179.5(3) . .
C2F C3F C1G C6G 90.9(12) . .
C4F C3F C1G C6G -83.7(12) . .
C2F C3F C1G C2G -90.3(13) . .
C4F C3F C1G C2G 95.0(13) . .
C6G C1G C2G C3G 4.8(19) . .
C3F C1G C2G C3G -173.9(12) . .
C6G C1G C2G C7G 174.9(13) . .
C3F C1G C2G C7G -3.8(19) . .
C1G C2G C3G C4G -3(2) . .
C7G C2G C3G C4G -173.3(15) . .
C2G C3G C4G C5G 2(2) . .
C2G C3G C4G C9G -176.9(11) . .
C3G C4G C5G C6G -2(2) . .
C9G C4G C5G C6G 176.3(8) . .
C2G C1G C6G C5G -5.3(16) . .
C3F C1G C6G C5G 173.5(9) . .
C2G C1G C6G C8G 178.6(11) . .
C3F C1G C6G C8G -2.7(15) . .
C4G C5G C6G C1G 4.2(17) . .
C4G C5G C6G C8G -179.7(11) . .
C5G C4G C9G C10G 154.0(11) . .
C3G C4G C9G C10G -27.3(13) . .
C5G C4G C9G C14G -25.0(11) . .
C3G C4G C9G C14G 153.8(13) . .
C14G C9G C10G N11G 0.0 . .
C4G C9G C10G N11G -179.0(4) . .
C9G C10G N11G C12G 0.0 . .
C10G N11G C12G C13G 0.0 . .
C10G N11G C12G C1I -173.5(11) . .
N11G C12G C13G C14G 0.0 . .
C1I C12G C13G C14G 173.5(11) . .
C12G C13G C14G C9G 0.0 . .
C10G C9G C14G C13G 0.0 . .
C4G C9G C14G C13G 179.0(4) . .
C7F C8F C1H C6H 79.1(14) . .
C9F C8F C1H C6H -88.7(14) . .
C7F C8F C1H C2H -100.4(13) . .
C9F C8F C1H C2H 91.7(13) . .
C6H C1H C2H C3H -4.5(18) . .
C8F C1H C2H C3H 175.1(10) . .
C6H C1H C2H C7H -174.3(11) . .
C8F C1H C2H C7H 5.2(17) . .
C1H C2H C3H C4H 8.2(18) . .
C7H C2H C3H C4H 178.3(11) . .
C2H C3H C4H C5H -8.7(17) . .
C2H C3H C4H C9H -176.0(9) . .
C3H C4H C5H C6H 5.8(18) . .
C9H C4H C5H C6H 172.8(9) . .
C4H C5H C6H C1H -2.3(19) . .
C4H C5H C6H C8H -177.9(11) . .
C2H C1H C6H C5H 1.5(18) . .
C8F C1H C6H C5H -178.0(10) . .
C2H C1H C6H C8H 177.1(11) . .
C8F C1H C6H C8H -2.4(17) . .
C3H C4H C9H C10H -37.9(10) . .
C5H C4H C9H C10H 155.3(9) . .
C3H C4H C9H C14H 143.0(9) . .
C5H C4H C9H C14H -23.7(10) . .
C14H C9H C10H N11H 0.0 . .
C4H C9H C10H N11H -179.0(4) . .
C9H C10H N11H C12H 0.0 . .
C10H N11H C12H C13H 0.0 . .
C10H N11H C12H C1J -170.7(11) . .
N11H C12H C13H C14H 0.0 . .
C1J C12H C13H C14H 171.0(10) . .
C12H C13H C14H C9H 0.0 . .
C10H C9H C14H C13H 0.0 . .
C4H C9H C14H C13H 179.1(3) . .
C13B C12B C1D O2D 148.7(10) . .
N11B C12B C1D O2D -36.0(15) . .
C12B C1D O2D C3D 174.2(17) . .
C1D O2D C3D C4D -118(3) . .
O2D C3D C4D O5D -17(4) . .
C3D C4D O5D C6D 138(2) . .
C4D O5D C6D C7D -129(2) . .
O5D C6D C7D C7E -163(3) . 2
O2K C3K C4K O5K 82(2) . .
C3K C4K O5K C6K -148.6(17) . .
C4K O5K C6K C7K 160(2) . .
O5K C6K C7K C7L 113(2) . 2
N11C C12C C1E O2E -9.4(16) . .
C13C C12C C1E O2E 171.0(10) . .
C12C C1E O2E C3E 171.7(17) . .
C1E O2E C3E C4E -121(3) . .
O2E C3E C4E O5E -22(4) . .
C3E C4E O5E C6E 134(2) . .
C4E O5E C6E C7E -169(2) . .
O5E C6E C7E C7D -125(3) . 2
O2L C3L C4L O5L -70(3) . .
C3L C4L O5L C6L 150.1(17) . .
C4L O5L C6L C7L -107(2) . .
O5L C6L C7L C7K 152(2) . 2
C13G C12G C1I O2I 151.3(10) . .
N11G C12G C1I O2I -35.1(17) . .
C12G C1I O2I C3I 175.6(13) . .
C1I O2I C3I C4I -154.3(15) . .
O2I C3I C4I O5I 32(2) . .
C3I C4I O5I C6I 102.1(18) . .
C4I O5I C6I C7I 110.0(14) . .
O5I C6I C7I C7I 136.9(9) . 6_565
N11H C12H C1J O2J -9.7(17) . .
C13H C12H C1J O2J 179.4(10) . .
C12H C1J O2J C3J 177.4(13) . .
C1J O2J C3J C4J -158.0(14) . .
O2J C3J C4J O5J 72(2) . .
C3J C4J O5J C6J -135.3(14) . .
C4J O5J C6J C7J -147.5(16) . .
O5J C6J C7J C7J -176.6(10) . 6_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.043 0.479 6875 1542 ' '
2 0.119 0.000 0.989 30 8 ' '
3 0.881 0.000 1.011 30 9 ' '
4 0.000 0.156 0.000 17 7 ' '
5 0.500 0.344 0.000 17 7 ' '
6 0.381 0.500 0.011 30 9 ' '
7 0.619 0.500 0.989 30 8 ' '
8 0.500 0.656 0.000 17 7 ' '
9 0.000 0.844 0.000 17 7 ' '
