#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122096.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_4122096
loop_
_publ_author_name
'Ke, Xian-Sheng'
'Chang, Yi'
'Chen, Jia-Zhen'
'Tian, Jiangwei'
'Mack, John'
'Cheng, Xin'
'Shen, Zhen'
'Zhang, Jun-Long'
_publ_section_title
;
 Porphodilactones as Synthetic Chlorophylls: Relative Orientation of
 β-Substituents on a Pyrrolic Ring Tunes NIR Absorption.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9598
_journal_page_last               9607
_journal_paper_doi               10.1021/ja502729x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C52.5 H18 F20 N6 O5.5 Zn'
_chemical_formula_weight         1266.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.09(3)
_cell_angle_beta                 107.95(3)
_cell_angle_gamma                97.64(3)
_cell_formula_units_Z            2
_cell_length_a                   11.871(2)
_cell_length_b                   13.856(3)
_cell_length_c                   17.697(4)
_cell_measurement_reflns_used    8926
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.18
_cell_volume                     2671.5(12)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8345
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1189P)²+7.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                7487
_reflns_number_total             8345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502729x_si_004.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 4122095--4122096.cif.'
_cod_original_cell_volume        2671.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.50 H18 F20 N6 O5.50 Zn'
_cod_database_code               4122096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.5000 0.5000 0.5000 0.0251(2) Uani 1 2 d S . .
Zn2 Zn 0.5141(4) -0.0120(3) -0.0027(3) 0.0349(7) Uani 0.50 1 d P . .
O1 O 0.3257(3) 0.6924(3) 0.2577(2) 0.0395(8) Uani 1 1 d . . .
O2 O 0.2981(3) 0.6906(2) 0.37689(19) 0.0292(7) Uani 1 1 d . . .
O3 O 0.8431(3) 0.1986(2) 0.28965(19) 0.0309(7) Uani 1 1 d . . .
O4 O 0.6889(3) 0.0667(2) 0.25423(18) 0.0279(7) Uani 1 1 d . . .
N1 N 0.5797(3) 0.4492(3) 0.4176(2) 0.0258(8) Uani 1 1 d . . .
N2 N 0.4130(3) 0.5826(3) 0.4229(2) 0.0248(8) Uani 1 1 d . . .
N3 N 0.3360(3) 0.3652(3) 0.4374(2) 0.0292(8) Uani 1 1 d . . .
N4 N 0.4060(3) -0.1090(3) 0.0332(2) 0.0295(8) Uani 1 1 d . . .
N5 N 0.6169(3) 0.0483(3) 0.1186(2) 0.0301(8) Uani 1 1 d . . .
N6 N 0.6225(5) -0.1128(4) -0.0372(4) 0.0603(15) Uani 1 1 d . . .
F1 F 0.6979(3) 0.6428(3) 0.28813(18) 0.0464(8) Uani 1 1 d . . .
F2 F 0.6998(3) 0.6789(3) 0.1436(2) 0.0571(9) Uani 1 1 d . . .
F3 F 0.4977(3) 0.6142(3) 0.00983(18) 0.0531(9) Uani 1 1 d . . .
F4 F 0.2938(3) 0.5143(3) 0.02073(18) 0.0528(8) Uani 1 1 d . . .
F5 F 0.2892(3) 0.4802(2) 0.16557(17) 0.0441(7) Uani 1 1 d . . .
F6 F 0.3558(2) 0.8655(2) 0.58149(18) 0.0366(7) Uani 1 1 d . . .
F7 F 0.1838(3) 0.9763(2) 0.5775(2) 0.0448(8) Uani 1 1 d . . .
F8 F -0.0518(3) 0.8907(2) 0.4991(2) 0.0496(8) Uani 1 1 d . . .
F9 F -0.1166(2) 0.6931(3) 0.4234(2) 0.0560(9) Uani 1 1 d . . .
F10 F 0.0537(3) 0.5820(2) 0.4280(2) 0.0492(8) Uani 1 1 d . . .
F11 F 0.6897(3) -0.1537(2) 0.27998(18) 0.0429(7) Uani 1 1 d . . .
F12 F 0.6858(3) -0.1888(3) 0.42540(19) 0.0501(8) Uani 1 1 d . . .
F13 F 0.5119(3) -0.1364(2) 0.48332(16) 0.0428(7) Uani 1 1 d . . .
F14 F 0.3406(3) -0.0485(2) 0.39661(19) 0.0452(8) Uani 1 1 d . . .
F15 F 0.3437(3) -0.0129(2) 0.25241(18) 0.0438(7) Uani 1 1 d . . .
F16 F 0.7048(2) 0.3870(2) 0.13741(18) 0.0398(7) Uani 1 1 d . . .
F17 F 0.8796(3) 0.5478(2) 0.2210(3) 0.0633(10) Uani 1 1 d . . .
F18 F 1.1156(3) 0.5290(3) 0.2730(2) 0.0658(11) Uani 1 1 d . . .
F19 F 1.1723(2) 0.3471(3) 0.2390(2) 0.0520(9) Uani 1 1 d . . .
F20 F 0.9961(2) 0.1843(2) 0.15965(19) 0.0433(7) Uani 1 1 d . . .
C1 C 0.6590(4) 0.3856(3) 0.4267(3) 0.0282(9) Uani 1 1 d . . .
C2 C 0.6966(5) 0.3702(4) 0.3558(3) 0.0382(12) Uani 1 1 d . . .
H2A H 0.7507 0.3305 0.3470 0.046 Uiso 1 1 calc R . .
C3 C 0.6399(5) 0.4233(4) 0.3055(3) 0.0411(12) Uani 1 1 d . . .
H3A H 0.6466 0.4270 0.2551 0.049 Uiso 1 1 calc R . .
C4 C 0.5662(4) 0.4738(4) 0.3440(3) 0.0306(10) Uani 1 1 d . . .
C5 C 0.4935(4) 0.5399(3) 0.3120(3) 0.0292(10) Uani 1 1 d . . .
C6 C 0.4239(4) 0.5901(3) 0.3500(3) 0.0257(9) Uani 1 1 d . . .
C7 C 0.3503(4) 0.6593(3) 0.3181(3) 0.0267(9) Uani 1 1 d . . .
C8 C 0.3390(4) 0.6419(3) 0.4384(3) 0.0245(9) Uani 1 1 d . . .
C9 C 0.3026(4) 0.6569(3) 0.5061(3) 0.0261(9) Uani 1 1 d . . .
C10 C 0.4930(4) 0.5594(4) 0.2311(3) 0.0313(10) Uani 1 1 d . . .
C11 C 0.5966(4) 0.6109(4) 0.2229(3) 0.0368(11) Uani 1 1 d . . .
C12 C 0.5986(5) 0.6289(4) 0.1494(3) 0.0419(12) Uani 1 1 d . . .
C13 C 0.4964(5) 0.5971(4) 0.0817(3) 0.0415(12) Uani 1 1 d . . .
C14 C 0.3924(5) 0.5462(4) 0.0880(3) 0.0380(11) Uani 1 1 d . . .
C15 C 0.3921(4) 0.5288(4) 0.1615(3) 0.0346(11) Uani 1 1 d . . .
C16 C 0.2091(4) 0.7200(3) 0.5040(3) 0.0264(9) Uani 1 1 d . . .
C17 C 0.2394(4) 0.8217(3) 0.5417(3) 0.0274(9) Uani 1 1 d . . .
C18 C 0.1532(4) 0.8787(3) 0.5403(3) 0.0321(10) Uani 1 1 d . . .
C19 C 0.0320(4) 0.8355(4) 0.4994(3) 0.0365(11) Uani 1 1 d . . .
C20 C -0.0003(4) 0.7365(4) 0.4620(3) 0.0371(11) Uani 1 1 d . . .
C21 C 0.0893(4) 0.6799(4) 0.4652(3) 0.0337(11) Uani 1 1 d . . .
C22 C 0.2239(4) 0.3766(4) 0.4328(3) 0.0345(11) Uani 1 1 d . . .
H22A H 0.2132 0.4390 0.4558 0.041 Uiso 1 1 calc R . .
C23 C 0.1235(4) 0.3004(4) 0.3958(3) 0.0400(12) Uani 1 1 d . . .
H23A H 0.0469 0.3118 0.3927 0.048 Uiso 1 1 calc R . .
C24 C 0.1391(4) 0.2065(4) 0.3631(3) 0.0397(12) Uani 1 1 d . . .
H24A H 0.0735 0.1533 0.3389 0.048 Uiso 1 1 calc R . .
C25 C 0.2521(5) 0.1941(4) 0.3672(3) 0.0420(12) Uani 1 1 d . . .
H25A H 0.2650 0.1322 0.3454 0.050 Uiso 1 1 calc R . .
C26 C 0.3482(4) 0.2746(4) 0.4043(3) 0.0352(11) Uani 1 1 d . . .
H26A H 0.4251 0.2651 0.4062 0.042 Uiso 1 1 calc R . .
C27 C 0.3078(4) -0.1812(3) -0.0177(3) 0.0295(10) Uani 1 1 d . . .
C28 C 0.2652(4) -0.2424(3) 0.0298(3) 0.0309(10) Uani 1 1 d . . .
H28A H 0.2003 -0.2964 0.0099 0.037 Uiso 1 1 calc R . .
C29 C 0.3372(4) -0.2068(3) 0.1086(3) 0.0302(10) Uani 1 1 d . . .
H29A H 0.3314 -0.2315 0.1531 0.036 Uiso 1 1 calc R . .
C30 C 0.4249(4) -0.1226(3) 0.1099(3) 0.0282(9) Uani 1 1 d . . .
C31 C 0.5168(4) -0.0644(3) 0.1813(3) 0.0273(9) Uani 1 1 d . . .
C32 C 0.6040(4) 0.0131(3) 0.1810(3) 0.0274(9) Uani 1 1 d . . .
C33 C 0.7607(4) 0.1415(3) 0.2364(3) 0.0261(9) Uani 1 1 d . . .
C34 C 0.7093(4) 0.1291(3) 0.1477(3) 0.0282(10) Uani 1 1 d . . .
C35 C 0.7456(4) 0.1916(3) 0.1021(3) 0.0279(10) Uani 1 1 d . . .
C36 C 0.5167(4) -0.0829(3) 0.2615(3) 0.0275(9) Uani 1 1 d . . .
C37 C 0.6026(4) -0.1276(4) 0.3078(3) 0.0311(10) Uani 1 1 d . . .
C38 C 0.6023(4) -0.1464(4) 0.3819(3) 0.0350(11) Uani 1 1 d . . .
C39 C 0.5137(4) -0.1180(4) 0.4113(3) 0.0321(10) Uani 1 1 d . . .
C40 C 0.4275(4) -0.0742(4) 0.3681(3) 0.0330(10) Uani 1 1 d . . .
C41 C 0.4297(4) -0.0567(3) 0.2936(3) 0.0310(10) Uani 1 1 d . . .
C42 C 0.8452(4) 0.2806(3) 0.1466(3) 0.0282(10) Uani 1 1 d . . .
C43 C 0.8200(4) 0.3746(4) 0.1628(3) 0.0319(10) Uani 1 1 d . . .
C44 C 0.9082(5) 0.4586(4) 0.2058(3) 0.0419(13) Uani 1 1 d . . .
C45 C 1.0279(5) 0.4475(4) 0.2312(3) 0.0451(14) Uani 1 1 d . . .
C46 C 1.0569(4) 0.3570(4) 0.2149(3) 0.0371(12) Uani 1 1 d . . .
C47 C 0.9657(4) 0.2729(4) 0.1733(3) 0.0327(10) Uani 1 1 d . . .
C48A C 0.694(4) -0.0730(17) -0.072(3) 0.17(2) Uani 0.45 1 d PD A 1
H48B H 0.7072 -0.0050 -0.0707 0.198 Uiso 0.45 1 calc PR A 1
C49A C 0.748(4) -0.139(2) -0.111(4) 0.27(4) Uani 0.45 1 d PD A 1
H49B H 0.8222 -0.1186 -0.1163 0.320 Uiso 0.45 1 calc PR A 1
C50A C 0.684(4) -0.238(2) -0.141(3) 0.18(3) Uani 0.45 1 d PD A 1
H50B H 0.6990 -0.2808 -0.1821 0.215 Uiso 0.45 1 calc PR A 1
C51A C 0.597(3) -0.269(2) -0.109(2) 0.155(14) Uani 0.45 1 d PD A 1
H51B H 0.5583 -0.3354 -0.1227 0.186 Uiso 0.45 1 calc PR A 1
C52A C 0.569(2) -0.2030(14) -0.0589(19) 0.102(8) Uani 0.45 1 d PD A 1
H52B H 0.5090 -0.2234 -0.0386 0.123 Uiso 0.45 1 calc PR A 1
C48 C 0.665(2) -0.1160(17) -0.0983(9) 0.070(5) Uani 0.55 1 d P A 2
H48A H 0.6504 -0.0649 -0.1256 0.084 Uiso 0.55 1 calc PR A 2
C49 C 0.723(3) -0.179(3) -0.1273(17) 0.111(11) Uani 0.55 1 d P A 2
H49A H 0.7376 -0.1795 -0.1762 0.133 Uiso 0.55 1 calc PR A 2
C50 C 0.7646(15) -0.2490(10) -0.0765(9) 0.066(4) Uani 0.55 1 d P A 2
H50A H 0.8142 -0.2914 -0.0886 0.079 Uiso 0.55 1 calc PR A 2
C51 C 0.7288(17) -0.2496(10) -0.0123(12) 0.091(6) Uani 0.55 1 d P A 2
H51A H 0.7481 -0.2965 0.0188 0.109 Uiso 0.55 1 calc PR A 2
C52 C 0.6624(14) -0.1799(10) 0.0081(10) 0.064(4) Uani 0.55 1 d P A 2
H52A H 0.6440 -0.1789 0.0557 0.077 Uiso 0.55 1 calc PR A 2
O5 O 1.020(2) -0.146(5) 0.262(4) 0.66(7) Uani 0.50 1 d P . .
O6 O 1.0102(19) -0.4657(19) 0.0179(14) 0.181(11) Uani 0.50 1 d P . .
O7 O 0.989(4) -0.343(2) 0.056(4) 0.62(6) Uani 0.50 1 d P . .
C53 C 0.936(2) -0.0619(18) 0.228(2) 0.161(14) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Zn1 N1 180.00(13) 2_666 .
N1 Zn1 N2 90.31(15) 2_666 .
N1 Zn1 N2 89.69(15) . .
N1 Zn1 N2 89.69(15) 2_666 2_666
N1 Zn1 N2 90.31(15) . 2_666
N2 Zn1 N2 180.00(17) . 2_666
N1 Zn1 N3 90.29(14) 2_666 2_666
N1 Zn1 N3 89.71(14) . 2_666
N2 Zn1 N3 90.35(14) . 2_666
N2 Zn1 N3 89.65(14) 2_666 2_666
N1 Zn1 N3 89.71(14) 2_666 .
N1 Zn1 N3 90.29(14) . .
N2 Zn1 N3 89.65(14) . .
N2 Zn1 N3 90.35(14) 2_666 .
N3 Zn1 N3 180.0 2_666 .
Zn2 Zn2 N4 83.1(12) 2_655 .
Zn2 Zn2 N4 82.4(12) 2_655 2_655
N4 Zn2 N4 165.46(13) . 2_655
Zn2 Zn2 N5 84.4(12) 2_655 .
N4 Zn2 N5 89.2(3) . .
N4 Zn2 N5 89.4(2) 2_655 .
Zn2 Zn2 N5 81.2(12) 2_655 2_655
N4 Zn2 N5 89.0(2) . 2_655
N4 Zn2 N5 88.7(3) 2_655 2_655
N5 Zn2 N5 165.65(13) . 2_655
Zn2 Zn2 N6 174.6(14) 2_655 .
N4 Zn2 N6 98.5(3) . .
N4 Zn2 N6 96.0(3) 2_655 .
N5 Zn2 N6 100.8(3) . .
N5 Zn2 N6 93.6(3) 2_655 .
C8 O2 C7 106.5(3) . .
C32 O4 C33 106.9(3) . .
C1 N1 C4 107.0(4) . .
C1 N1 Zn1 126.1(3) . .
C4 N1 Zn1 126.9(3) . .
C8 N2 C6 108.1(4) . .
C8 N2 Zn1 125.1(3) . .
C6 N2 Zn1 126.7(3) . .
C26 N3 C22 116.8(4) . .
C26 N3 Zn1 122.6(3) . .
C22 N3 Zn1 120.6(3) . .
C30 N4 C27 106.7(4) . .
C30 N4 Zn2 126.9(3) . .
C27 N4 Zn2 126.1(3) . .
C30 N4 Zn2 126.0(3) . 2_655
C27 N4 Zn2 126.3(3) . 2_655
Zn2 N4 Zn2 14.54(13) . 2_655
C32 N5 C34 108.5(4) . .
C32 N5 Zn2 125.2(3) . .
C34 N5 Zn2 126.2(3) . .
C32 N5 Zn2 123.9(3) . 2_655
C34 N5 Zn2 125.2(4) . 2_655
Zn2 N5 Zn2 14.35(13) . 2_655
C52A N6 C48A 123.8(16) . .
C52A N6 C48 95.4(16) . .
C48A N6 C48 29.2(17) . .
C52A N6 C52 59.2(14) . .
C48A N6 C52 118(2) . .
C48 N6 C52 111.4(11) . .
C52A N6 Zn2 113.4(11) . .
C48A N6 Zn2 112.3(13) . .
C48 N6 Zn2 127.2(10) . .
C52 N6 Zn2 121.3(6) . .
N1 C1 C9 125.1(4) . 2_666
N1 C1 C2 108.9(4) . .
C9 C1 C2 126.0(4) 2_666 .
C3 C2 C1 107.7(4) . .
C2 C3 C4 107.2(4) . .
N1 C4 C5 125.2(4) . .
N1 C4 C3 109.2(4) . .
C5 C4 C3 125.6(4) . .
C6 C5 C4 125.4(4) . .
C6 C5 C10 117.3(4) . .
C4 C5 C10 117.2(4) . .
N2 C6 C5 126.0(4) . .
N2 C6 C7 108.1(4) . .
C5 C6 C7 125.8(4) . .
O1 C7 O2 117.8(4) . .
O1 C7 C6 136.8(4) . .
O2 C7 C6 105.4(4) . .
N2 C8 O2 111.9(4) . .
N2 C8 C9 127.6(4) . .
O2 C8 C9 120.6(4) . .
C8 C9 C1 125.7(4) . 2_666
C8 C9 C16 116.3(4) . .
C1 C9 C16 117.9(4) 2_666 .
C15 C10 C11 116.4(5) . .
C15 C10 C5 122.7(4) . .
C11 C10 C5 120.9(4) . .
F1 C11 C12 118.6(4) . .
F1 C11 C10 119.5(4) . .
C12 C11 C10 121.9(5) . .
F2 C12 C13 119.6(5) . .
F2 C12 C11 120.5(5) . .
C13 C12 C11 119.9(5) . .
F3 C13 C12 120.2(5) . .
F3 C13 C14 120.3(5) . .
C12 C13 C14 119.5(5) . .
F4 C14 C15 121.5(5) . .
F4 C14 C13 118.6(5) . .
C15 C14 C13 119.9(5) . .
F5 C15 C14 118.2(4) . .
F5 C15 C10 119.3(4) . .
C14 C15 C10 122.4(5) . .
C21 C16 C17 116.7(4) . .
C21 C16 C9 121.0(4) . .
C17 C16 C9 122.2(4) . .
F6 C17 C18 118.5(4) . .
F6 C17 C16 119.6(4) . .
C18 C17 C16 121.9(4) . .
F7 C18 C17 121.1(4) . .
F7 C18 C19 119.1(4) . .
C17 C18 C19 119.8(4) . .
F8 C19 C20 120.6(4) . .
F8 C19 C18 119.7(4) . .
C20 C19 C18 119.7(4) . .
F9 C20 C19 120.6(4) . .
F9 C20 C21 120.0(4) . .
C19 C20 C21 119.4(4) . .
F10 C21 C16 119.8(4) . .
F10 C21 C20 117.6(4) . .
C16 C21 C20 122.6(4) . .
N3 C22 C23 123.3(5) . .
C22 C23 C24 118.6(5) . .
C25 C24 C23 118.6(5) . .
C24 C25 C26 119.4(5) . .
N3 C26 C25 123.3(5) . .
N4 C27 C35 125.6(4) . 2_655
N4 C27 C28 109.3(4) . .
C35 C27 C28 125.1(4) 2_655 .
C29 C28 C27 107.4(4) . .
C28 C29 C30 106.4(4) . .
N4 C30 C31 125.6(4) . .
N4 C30 C29 110.2(4) . .
C31 C30 C29 124.2(4) . .
C32 C31 C30 123.5(4) . .
C32 C31 C36 117.9(4) . .
C30 C31 C36 118.5(4) . .
N5 C32 O4 111.9(4) . .
N5 C32 C31 129.0(4) . .
O4 C32 C31 119.1(4) . .
O3 C33 O4 120.7(4) . .
O3 C33 C34 134.3(4) . .
O4 C33 C34 105.0(3) . .
N5 C34 C35 126.2(4) . .
N5 C34 C33 107.6(4) . .
C35 C34 C33 126.1(4) . .
C34 C35 C27 125.4(4) . 2_655
C34 C35 C42 118.0(4) . .
C27 C35 C42 116.5(4) 2_655 .
C41 C36 C37 116.5(4) . .
C41 C36 C31 121.3(4) . .
C37 C36 C31 122.2(4) . .
F11 C37 C38 118.4(4) . .
F11 C37 C36 119.0(4) . .
C38 C37 C36 122.7(4) . .
F12 C38 C37 121.7(4) . .
F12 C38 C39 119.9(4) . .
C37 C38 C39 118.4(5) . .
F13 C39 C40 119.9(4) . .
F13 C39 C38 119.1(5) . .
C40 C39 C38 121.0(4) . .
F14 C40 C39 120.5(4) . .
F14 C40 C41 120.2(5) . .
C39 C40 C41 119.3(4) . .
F15 C41 C36 120.0(4) . .
F15 C41 C40 117.9(4) . .
C36 C41 C40 122.1(5) . .
C43 C42 C47 117.1(4) . .
C43 C42 C35 120.6(4) . .
C47 C42 C35 122.3(4) . .
F16 C43 C42 119.8(4) . .
F16 C43 C44 117.3(5) . .
C42 C43 C44 122.9(5) . .
F17 C44 C43 120.9(5) . .
F17 C44 C45 121.0(4) . .
C43 C44 C45 118.1(5) . .
F18 C45 C46 120.1(5) . .
F18 C45 C44 118.9(5) . .
C46 C45 C44 120.9(4) . .
F19 C46 C45 120.6(4) . .
F19 C46 C47 119.6(5) . .
C45 C46 C47 119.8(5) . .
F20 C47 C42 120.1(4) . .
F20 C47 C46 118.7(4) . .
C42 C47 C46 121.2(5) . .
N6 C48A C49A 116(2) . .
C48A C49A C50A 116.1(15) . .
C51A C50A C49A 117.3(16) . .
C52A C51A C50A 119(2) . .
N6 C52A C51A 122(2) . .
N6 C48 C49 131(2) . .
C48 C49 C50 115(2) . .
C51 C50 C49 117.9(16) . .
C50 C51 C52 119.9(15) . .
N6 C52 C51 124.2(12) . .
O6 O6 O7 158(5) 2_745 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.046(3) 2_666
Zn1 N1 2.046(3) .
Zn1 N2 2.056(4) .
Zn1 N2 2.056(4) 2_666
Zn1 N3 2.342(4) 2_666
Zn1 N3 2.342(4) .
Zn2 Zn2 0.519(5) 2_655
Zn2 N4 2.049(6) .
Zn2 N4 2.052(7) 2_655
Zn2 N5 2.069(6) .
Zn2 N5 2.084(6) 2_655
Zn2 N6 2.155(7) .
O1 C7 1.205(6) .
O2 C8 1.377(6) .
O2 C7 1.402(5) .
O3 C33 1.198(5) .
O4 C32 1.380(5) .
O4 C33 1.395(5) .
N1 C1 1.365(6) .
N1 C4 1.371(6) .
N2 C8 1.336(6) .
N2 C6 1.357(6) .
N3 C26 1.335(6) .
N3 C22 1.341(6) .
N4 C30 1.357(6) .
N4 C27 1.377(6) .
N4 Zn2 2.052(7) 2_655
N5 C32 1.325(6) .
N5 C34 1.358(6) .
N5 Zn2 2.084(6) 2_655
N6 C52A 1.257(19) .
N6 C48A 1.31(3) .
N6 C48 1.320(17) .
N6 C52 1.370(15) .
F1 C11 1.342(6) .
F2 C12 1.347(6) .
F3 C13 1.338(6) .
F4 C14 1.342(6) .
F5 C15 1.343(6) .
F6 C17 1.342(5) .
F7 C18 1.344(5) .
F8 C19 1.332(6) .
F9 C20 1.338(5) .
F10 C21 1.347(5) .
F11 C37 1.339(5) .
F12 C38 1.328(6) .
F13 C39 1.348(5) .
F14 C40 1.342(5) .
F15 C41 1.343(6) .
F16 C43 1.346(6) .
F17 C44 1.330(6) .
F18 C45 1.350(5) .
F19 C46 1.337(6) .
F20 C47 1.327(6) .
C1 C9 1.398(7) 2_666
C1 C2 1.447(6) .
C2 C3 1.333(8) .
C3 C4 1.443(7) .
C4 C5 1.414(7) .
C5 C6 1.396(6) .
C5 C10 1.501(6) .
C6 C7 1.453(7) .
C8 C9 1.385(6) .
C9 C1 1.398(7) 2_666
C9 C16 1.497(6) .
C10 C15 1.380(7) .
C10 C11 1.398(7) .
C11 C12 1.372(7) .
C12 C13 1.370(8) .
C13 C14 1.384(8) .
C14 C15 1.365(7) .
C16 C21 1.363(6) .
C16 C17 1.397(6) .
C17 C18 1.370(7) .
C18 C19 1.389(7) .
C19 C20 1.361(7) .
C20 C21 1.396(7) .
C22 C23 1.381(7) .
C23 C24 1.389(8) .
C24 C25 1.356(8) .
C25 C26 1.386(7) .
C27 C35 1.404(6) 2_655
C27 C28 1.441(6) .
C28 C29 1.353(7) .
C29 C30 1.449(6) .
C30 C31 1.413(6) .
C31 C32 1.391(6) .
C31 C36 1.487(6) .
C33 C34 1.468(6) .
C34 C35 1.395(6) .
C35 C27 1.404(6) 2_655
C35 C42 1.495(6) .
C36 C41 1.380(6) .
C36 C37 1.389(7) .
C37 C38 1.380(7) .
C38 C39 1.382(7) .
C39 C40 1.359(7) .
C40 C41 1.389(7) .
C42 C43 1.376(7) .
C42 C47 1.387(7) .
C43 C44 1.381(7) .
C44 C45 1.390(8) .
C45 C46 1.351(8) .
C46 C47 1.395(7) .
C48A C49A 1.389(10) .
C49A C50A 1.396(10) .
C50A C51A 1.387(10) .
C51A C52A 1.30(3) .
C48 C49 1.32(3) .
C49 C50 1.46(4) .
C50 C51 1.330(19) .
C51 C52 1.393(17) .
O5 C53 1.70(5) .
O6 O6 1.00(4) 2_745
O6 O7 1.80(4) .
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
N1 Zn1 N1 C1 -5(100) 2_666 .
N2 Zn1 N1 C1 179.2(4) . .
N2 Zn1 N1 C1 -0.8(4) 2_666 .
N3 Zn1 N1 C1 88.9(4) 2_666 .
N3 Zn1 N1 C1 -91.1(4) . .
N1 Zn1 N1 C4 177(100) 2_666 .
N2 Zn1 N1 C4 0.8(4) . .
N2 Zn1 N1 C4 -179.2(4) 2_666 .
N3 Zn1 N1 C4 -89.5(4) 2_666 .
N3 Zn1 N1 C4 90.5(4) . .
N1 Zn1 N2 C8 1.0(3) 2_666 .
N1 Zn1 N2 C8 -179.0(3) . .
N2 Zn1 N2 C8 120(100) 2_666 .
N3 Zn1 N2 C8 -89.3(3) 2_666 .
N3 Zn1 N2 C8 90.7(3) . .
N1 Zn1 N2 C6 178.0(3) 2_666 .
N1 Zn1 N2 C6 -2.0(3) . .
N2 Zn1 N2 C6 -63(100) 2_666 .
N3 Zn1 N2 C6 87.7(3) 2_666 .
N3 Zn1 N2 C6 -92.3(3) . .
N1 Zn1 N3 C26 -145.5(4) 2_666 .
N1 Zn1 N3 C26 34.5(4) . .
N2 Zn1 N3 C26 124.2(4) . .
N2 Zn1 N3 C26 -55.8(4) 2_666 .
N3 Zn1 N3 C26 -3(100) 2_666 .
N1 Zn1 N3 C22 35.0(4) 2_666 .
N1 Zn1 N3 C22 -145.0(4) . .
N2 Zn1 N3 C22 -55.3(4) . .
N2 Zn1 N3 C22 124.7(4) 2_666 .
N3 Zn1 N3 C22 177(100) 2_666 .
Zn2 Zn2 N4 C30 -92.1(12) 2_655 .
N4 Zn2 N4 C30 -92.1(12) 2_655 .
N5 Zn2 N4 C30 -7.6(4) . .
N5 Zn2 N4 C30 -173.4(4) 2_655 .
N6 Zn2 N4 C30 93.2(5) . .
Zn2 Zn2 N4 C27 96.2(12) 2_655 .
N4 Zn2 N4 C27 96.2(12) 2_655 .
N5 Zn2 N4 C27 -179.3(4) . .
N5 Zn2 N4 C27 14.9(4) 2_655 .
N6 Zn2 N4 C27 -78.6(5) . .
N4 Zn2 N4 Zn2 0.000(3) 2_655 2_655
N5 Zn2 N4 Zn2 84.5(12) . 2_655
N5 Zn2 N4 Zn2 -81.3(12) 2_655 2_655
N6 Zn2 N4 Zn2 -174.7(13) . 2_655
Zn2 Zn2 N5 C32 89.7(13) 2_655 .
N4 Zn2 N5 C32 6.6(4) . .
N4 Zn2 N5 C32 172.1(4) 2_655 .
N5 Zn2 N5 C32 89.7(13) 2_655 .
N6 Zn2 N5 C32 -91.9(4) . .
Zn2 Zn2 N5 C34 -91.2(13) 2_655 .
N4 Zn2 N5 C34 -174.4(4) . .
N4 Zn2 N5 C34 -8.8(4) 2_655 .
N5 Zn2 N5 C34 -91.2(13) 2_655 .
N6 Zn2 N5 C34 87.1(5) . .
N4 Zn2 N5 Zn2 -83.2(12) . 2_655
N4 Zn2 N5 Zn2 82.4(12) 2_655 2_655
N5 Zn2 N5 Zn2 0.000(5) 2_655 2_655
N6 Zn2 N5 Zn2 178.3(14) . 2_655
Zn2 Zn2 N6 C52A -80(14) 2_655 .
N4 Zn2 N6 C52A 26.7(17) . .
N4 Zn2 N6 C52A -152.0(17) 2_655 .
N5 Zn2 N6 C52A 117.6(17) . .
N5 Zn2 N6 C52A -62.9(17) 2_655 .
Zn2 Zn2 N6 C48A 66(14) 2_655 .
N4 Zn2 N6 C48A 173(2) . .
N4 Zn2 N6 C48A -6(2) 2_655 .
N5 Zn2 N6 C48A -96(2) . .
N5 Zn2 N6 C48A 83(2) 2_655 .
Zn2 Zn2 N6 C48 37(14) 2_655 .
N4 Zn2 N6 C48 143.8(13) . .
N4 Zn2 N6 C48 -34.9(13) 2_655 .
N5 Zn2 N6 C48 -125.3(13) . .
N5 Zn2 N6 C48 54.2(13) 2_655 .
Zn2 Zn2 N6 C52 -147(14) 2_655 .
N4 Zn2 N6 C52 -40.3(10) . .
N4 Zn2 N6 C52 141.0(9) 2_655 .
N5 Zn2 N6 C52 50.5(10) . .
N5 Zn2 N6 C52 -129.9(9) 2_655 .
C4 N1 C1 C9 179.8(4) . 2_666
Zn1 N1 C1 C9 1.2(6) . 2_666
C4 N1 C1 C2 0.1(5) . .
Zn1 N1 C1 C2 -178.6(3) . .
N1 C1 C2 C3 -0.4(6) . .
C9 C1 C2 C3 179.9(5) 2_666 .
C1 C2 C3 C4 0.5(6) . .
C1 N1 C4 C5 -178.6(4) . .
Zn1 N1 C4 C5 0.0(7) . .
C1 N1 C4 C3 0.2(5) . .
Zn1 N1 C4 C3 178.8(3) . .
C2 C3 C4 N1 -0.4(6) . .
C2 C3 C4 C5 178.4(5) . .
N1 C4 C5 C6 -0.2(7) . .
C3 C4 C5 C6 -178.8(5) . .
N1 C4 C5 C10 178.5(4) . .
C3 C4 C5 C10 -0.1(7) . .
C8 N2 C6 C5 179.9(4) . .
Zn1 N2 C6 C5 2.5(6) . .
C8 N2 C6 C7 -0.2(4) . .
Zn1 N2 C6 C7 -177.7(3) . .
C4 C5 C6 N2 -1.1(7) . .
C10 C5 C6 N2 -179.8(4) . .
C4 C5 C6 C7 179.0(4) . .
C10 C5 C6 C7 0.4(6) . .
C8 O2 C7 O1 179.4(4) . .
C8 O2 C7 C6 -0.3(4) . .
N2 C6 C7 O1 -179.3(5) . .
C5 C6 C7 O1 0.6(8) . .
N2 C6 C7 O2 0.3(4) . .
C5 C6 C7 O2 -179.8(4) . .
C6 N2 C8 O2 0.1(5) . .
Zn1 N2 C8 O2 177.6(2) . .
C6 N2 C8 C9 179.8(4) . .
Zn1 N2 C8 C9 -2.7(6) . .
C7 O2 C8 N2 0.1(4) . .
C7 O2 C8 C9 -179.6(4) . .
N2 C8 C9 C1 2.5(7) . 2_666
O2 C8 C9 C1 -177.8(4) . 2_666
N2 C8 C9 C16 -174.1(4) . .
O2 C8 C9 C16 5.6(6) . .
C6 C5 C10 C15 -67.9(6) . .
C4 C5 C10 C15 113.4(5) . .
C6 C5 C10 C11 111.7(5) . .
C4 C5 C10 C11 -67.1(6) . .
C15 C10 C11 F1 -180.0(4) . .
C5 C10 C11 F1 0.4(7) . .
C15 C10 C11 C12 -0.9(8) . .
C5 C10 C11 C12 179.5(5) . .
F1 C11 C12 F2 -1.1(8) . .
C10 C11 C12 F2 179.9(5) . .
F1 C11 C12 C13 179.9(5) . .
C10 C11 C12 C13 0.9(9) . .
F2 C12 C13 F3 1.1(8) . .
C11 C12 C13 F3 -179.9(5) . .
F2 C12 C13 C14 -179.7(5) . .
C11 C12 C13 C14 -0.6(9) . .
F3 C13 C14 F4 0.2(8) . .
C12 C13 C14 F4 -179.0(5) . .
F3 C13 C14 C15 179.8(5) . .
C12 C13 C14 C15 0.5(8) . .
F4 C14 C15 F5 -1.3(8) . .
C13 C14 C15 F5 179.2(5) . .
F4 C14 C15 C10 178.9(5) . .
C13 C14 C15 C10 -0.6(8) . .
C11 C10 C15 F5 -179.1(4) . .
C5 C10 C15 F5 0.5(7) . .
C11 C10 C15 C14 0.8(8) . .
C5 C10 C15 C14 -179.6(5) . .
C8 C9 C16 C21 83.2(6) . .
C1 C9 C16 C21 -93.7(5) 2_666 .
C8 C9 C16 C17 -97.3(5) . .
C1 C9 C16 C17 85.8(6) 2_666 .
C21 C16 C17 F6 179.5(4) . .
C9 C16 C17 F6 -0.1(7) . .
C21 C16 C17 C18 0.3(7) . .
C9 C16 C17 C18 -179.2(4) . .
F6 C17 C18 F7 0.3(7) . .
C16 C17 C18 F7 179.4(4) . .
F6 C17 C18 C19 179.9(4) . .
C16 C17 C18 C19 -1.0(8) . .
F7 C18 C19 F8 -1.3(8) . .
C17 C18 C19 F8 179.1(5) . .
F7 C18 C19 C20 -179.6(5) . .
C17 C18 C19 C20 0.8(8) . .
F8 C19 C20 F9 0.8(8) . .
C18 C19 C20 F9 179.0(5) . .
F8 C19 C20 C21 -178.3(5) . .
C18 C19 C20 C21 -0.1(8) . .
C17 C16 C21 F10 -179.6(4) . .
C9 C16 C21 F10 0.0(7) . .
C17 C16 C21 C20 0.5(7) . .
C9 C16 C21 C20 -180.0(5) . .
F9 C20 C21 F10 0.4(8) . .
C19 C20 C21 F10 179.4(5) . .
F9 C20 C21 C16 -179.6(5) . .
C19 C20 C21 C16 -0.6(8) . .
C26 N3 C22 C23 -0.4(8) . .
Zn1 N3 C22 C23 179.1(4) . .
N3 C22 C23 C24 1.5(8) . .
C22 C23 C24 C25 -1.6(8) . .
C23 C24 C25 C26 0.6(8) . .
C22 N3 C26 C25 -0.6(8) . .
Zn1 N3 C26 C25 179.9(4) . .
C24 C25 C26 N3 0.5(9) . .
C30 N4 C27 C35 177.3(5) . 2_655
Zn2 N4 C27 C35 -9.6(7) . 2_655
Zn2 N4 C27 C35 8.5(7) 2_655 2_655
C30 N4 C27 C28 -0.5(5) . .
Zn2 N4 C27 C28 172.6(3) . .
Zn2 N4 C27 C28 -169.4(3) 2_655 .
N4 C27 C28 C29 0.3(6) . .
C35 C27 C28 C29 -177.6(5) 2_655 .
C27 C28 C29 C30 0.1(5) . .
C27 N4 C30 C31 -179.8(4) . .
Zn2 N4 C30 C31 7.2(7) . .
Zn2 N4 C30 C31 -10.9(7) 2_655 .
C27 N4 C30 C29 0.6(5) . .
Zn2 N4 C30 C29 -172.4(3) . .
Zn2 N4 C30 C29 169.5(3) 2_655 .
C28 C29 C30 N4 -0.5(6) . .
C28 C29 C30 C31 179.9(4) . .
N4 C30 C31 C32 -2.8(8) . .
C29 C30 C31 C32 176.7(5) . .
N4 C30 C31 C36 173.6(4) . .
C29 C30 C31 C36 -6.8(7) . .
C34 N5 C32 O4 -1.7(5) . .
Zn2 N5 C32 O4 177.5(3) . .
Zn2 N5 C32 O4 -165.1(3) 2_655 .
C34 N5 C32 C31 175.5(5) . .
Zn2 N5 C32 C31 -5.3(7) . .
Zn2 N5 C32 C31 12.1(7) 2_655 .
C33 O4 C32 N5 0.1(5) . .
C33 O4 C32 C31 -177.4(4) . .
C30 C31 C32 N5 1.9(8) . .
C36 C31 C32 N5 -174.6(4) . .
C30 C31 C32 O4 179.0(4) . .
C36 C31 C32 O4 2.5(7) . .
C32 O4 C33 O3 -179.1(4) . .
C32 O4 C33 C34 1.4(4) . .
C32 N5 C34 C35 -175.0(4) . .
Zn2 N5 C34 C35 5.8(7) . .
Zn2 N5 C34 C35 -11.9(7) 2_655 .
C32 N5 C34 C33 2.5(5) . .
Zn2 N5 C34 C33 -176.7(3) . .
Zn2 N5 C34 C33 165.7(3) 2_655 .
O3 C33 C34 N5 178.2(5) . .
O4 C33 C34 N5 -2.4(5) . .
O3 C33 C34 C35 -4.2(8) . .
O4 C33 C34 C35 175.1(4) . .
N5 C34 C35 C27 -0.1(8) . 2_655
C33 C34 C35 C27 -177.2(5) . 2_655
N5 C34 C35 C42 176.4(4) . .
C33 C34 C35 C42 -0.7(7) . .
C32 C31 C36 C41 106.3(5) . .
C30 C31 C36 C41 -70.4(6) . .
C32 C31 C36 C37 -74.2(6) . .
C30 C31 C36 C37 109.1(5) . .
C41 C36 C37 F11 -179.4(4) . .
C31 C36 C37 F11 1.1(6) . .
C41 C36 C37 C38 0.5(7) . .
C31 C36 C37 C38 -179.0(4) . .
F11 C37 C38 F12 0.3(7) . .
C36 C37 C38 F12 -179.6(4) . .
F11 C37 C38 C39 178.9(4) . .
C36 C37 C38 C39 -1.0(7) . .
F12 C38 C39 F13 -1.7(7) . .
C37 C38 C39 F13 179.6(4) . .
F12 C38 C39 C40 179.7(4) . .
C37 C38 C39 C40 1.1(7) . .
F13 C39 C40 F14 0.3(7) . .
C38 C39 C40 F14 178.8(4) . .
F13 C39 C40 C41 -179.3(4) . .
C38 C39 C40 C41 -0.8(7) . .
C37 C36 C41 F15 179.9(4) . .
C31 C36 C41 F15 -0.6(6) . .
C37 C36 C41 C40 -0.2(6) . .
C31 C36 C41 C40 179.4(4) . .
F14 C40 C41 F15 0.7(6) . .
C39 C40 C41 F15 -179.7(4) . .
F14 C40 C41 C36 -179.3(4) . .
C39 C40 C41 C36 0.3(7) . .
C34 C35 C42 C43 -101.7(5) . .
C27 C35 C42 C43 75.1(6) 2_655 .
C34 C35 C42 C47 78.2(6) . .
C27 C35 C42 C47 -104.9(6) 2_655 .
C47 C42 C43 F16 179.1(4) . .
C35 C42 C43 F16 -1.0(7) . .
C47 C42 C43 C44 -1.9(7) . .
C35 C42 C43 C44 178.0(5) . .
F16 C43 C44 F17 0.0(8) . .
C42 C43 C44 F17 -179.0(5) . .
F16 C43 C44 C45 -178.8(5) . .
C42 C43 C44 C45 2.2(8) . .
F17 C44 C45 F18 1.0(8) . .
C43 C44 C45 F18 179.8(5) . .
F17 C44 C45 C46 -179.4(5) . .
C43 C44 C45 C46 -0.6(8) . .
F18 C45 C46 F19 -0.9(8) . .
C44 C45 C46 F19 179.4(5) . .
F18 C45 C46 C47 178.5(5) . .
C44 C45 C46 C47 -1.1(8) . .
C43 C42 C47 F20 -180.0(4) . .
C35 C42 C47 F20 0.1(7) . .
C43 C42 C47 C46 0.1(7) . .
C35 C42 C47 C46 -179.8(4) . .
F19 C46 C47 F20 0.9(7) . .
C45 C46 C47 F20 -178.5(5) . .
F19 C46 C47 C42 -179.2(4) . .
C45 C46 C47 C42 1.4(8) . .
C52A N6 C48A C49A -25(6) . .
C48 N6 C48A C49A -40(4) . .
C52 N6 C48A C49A 45(5) . .
Zn2 N6 C48A C49A -167(4) . .
N6 C48A C49A C50A 29(7) . .
C48A C49A C50A C51A -20(8) . .
C49A C50A C51A C52A 7(7) . .
C48A N6 C52A C51A 12(5) . .
C48 N6 C52A C51A 19(4) . .
C52 N6 C52A C51A -93(3) . .
Zn2 N6 C52A C51A 154(3) . .
C50A C51A C52A N6 -2(6) . .
C52A N6 C48 C49 -49(3) . .
C48A N6 C48 C49 118(6) . .
C52 N6 C48 C49 10(3) . .
Zn2 N6 C48 C49 -174(2) . .
N6 C48 C49 C50 -10(4) . .
C48 C49 C50 C51 7(4) . .
C49 C50 C51 C52 -5(3) . .
C52A N6 C52 C51 77(2) . .
C48A N6 C52 C51 -38(3) . .
C48 N6 C52 C51 -6(2) . .
Zn2 N6 C52 C51 177.5(13) . .
C50 C51 C52 N6 5(3) . .
