#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:37:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178399 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/21/4022184.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_4022184
loop_
_publ_author_name
'Chao Liu'
'Dong-Mei Shen'
'Zhuo Zeng'
'Can-Cheng Guo'
'Qing-Yun Chen'
_publ_section_title
;
 C-F Bond Activation by Modified Sulfinatodehalogenation:
 Facile Synthesis and Properties of Novel Tetrafluorobenzoporphyrins
 by Direct Intramolecular Cyclization and Reductive Defluorinative
 Aromatization of Readily Available β-Perfluoroalkylated Porphyrins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9772
_journal_page_last               9783
_journal_paper_doi               10.1021/jo061743r
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C68 H58 F8 N4 O5 Zn'
_chemical_formula_weight         1228.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.749(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.917(4)
_cell_length_b                   8.8453(11)
_cell_length_c                   20.024(2)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.384
_cell_measurement_theta_min      4.566
_cell_volume                     5986.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16917
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77906
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.478
_exptl_crystal_size_min          0.345
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                4375
_reflns_number_total             6519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061743rsi20060829_101932.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4022184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.5000 0.67469(6) 0.7500 0.03743(19) Uani 1 2 d S
O1 O 0.5000 0.4418(5) 0.7500 0.0937(14) Uani 1 2 d SD
O2 O 0.5632(2) 0.3056(8) 0.8226(4) 0.145(3) Uani 0.70 1 d PD
O3 O 0.7373(6) 0.770(2) 0.9025(10) 0.244(7) Uiso 0.50 1 d PD
O2' O 0.5337(6) 0.202(2) 0.7989(10) 0.145(6) Uiso 0.30 1 d P
O3' O 0.7345(6) 0.850(2) 0.8378(10) 0.248(7) Uiso 0.50 1 d P
N1 N 0.48413(7) 0.7218(3) 0.84224(12) 0.0387(6) Uani 1 1 d .
N2 N 0.55958(7) 0.7010(3) 0.78694(13) 0.0412(6) Uani 1 1 d .
F1 F 0.62746(6) 0.4899(3) 0.95927(10) 0.0746(7) Uani 1 1 d .
F2 F 0.69734(8) 0.3965(5) 0.92481(14) 0.1142(12) Uani 1 1 d .
F3 F 0.71762(8) 0.4293(5) 0.79912(14) 0.1168(13) Uani 1 1 d .
F4 F 0.66917(7) 0.5602(3) 0.70598(11) 0.0874(9) Uani 1 1 d .
C1 C 0.44818(9) 0.7702(4) 0.85819(15) 0.0409(7) Uani 1 1 d .
C2 C 0.45184(10) 0.8348(4) 0.92446(16) 0.0493(8) Uani 1 1 d .
H2 H 0.4320 0.8830 0.9457 0.059 Uiso 1 1 calc R
C3 C 0.48902(10) 0.8126(4) 0.94980(16) 0.0471(8) Uani 1 1 d .
H3 H 0.4995 0.8386 0.9927 0.056 Uiso 1 1 calc R
C4 C 0.51000(9) 0.7414(4) 0.89897(15) 0.0394(7) Uani 1 1 d .
C5 C 0.54976(9) 0.6969(4) 0.90577(15) 0.0403(7) Uani 1 1 d .
C6 C 0.57243(8) 0.6635(4) 0.85174(16) 0.0407(7) Uani 1 1 d .
C7 C 0.61239(9) 0.6042(4) 0.85206(16) 0.0457(8) Uani 1 1 d .
C8 C 0.62355(9) 0.6230(4) 0.78580(17) 0.0470(8) Uani 1 1 d .
C9 C 0.58960(8) 0.6901(4) 0.74721(16) 0.0421(7) Uani 1 1 d .
C10 C 0.58769(9) 0.7481(4) 0.68160(15) 0.0414(7) Uani 1 1 d .
C11 C 0.56957(9) 0.7027(4) 0.97575(15) 0.0430(8) Uani 1 1 d .
C12 C 0.55552(10) 0.6201(5) 1.02664(17) 0.0550(9) Uani 1 1 d .
H12 H 0.5335 0.5583 1.0177 0.066 Uiso 1 1 calc R
C13 C 0.57361(13) 0.6274(6) 1.09149(18) 0.0694(12) Uani 1 1 d .
H13 H 0.5641 0.5693 1.1253 0.083 Uiso 1 1 calc R
C14 C 0.60477(15) 0.7183(6) 1.1051(2) 0.0812(14) Uani 1 1 d .
H14 H 0.6164 0.7247 1.1488 0.097 Uiso 1 1 calc R
C15 C 0.61975(14) 0.8020(6) 1.0556(2) 0.0783(14) Uani 1 1 d .
H15 H 0.6416 0.8640 1.0655 0.094 Uiso 1 1 calc R
C16 C 0.60205(11) 0.7940(5) 0.98970(19) 0.0581(10) Uani 1 1 d .
H16 H 0.6122 0.8501 0.9558 0.070 Uiso 1 1 calc R
C17 C 0.62495(9) 0.7969(4) 0.65392(16) 0.0465(8) Uani 1 1 d .
C18 C 0.65029(10) 0.8966(5) 0.68971(18) 0.0548(9) Uani 1 1 d .
H18 H 0.6434 0.9329 0.7308 0.066 Uiso 1 1 calc R
C19 C 0.68524(11) 0.9432(6) 0.6661(2) 0.0701(12) Uani 1 1 d .
H19 H 0.7018 1.0094 0.6912 0.084 Uiso 1 1 calc R
C20 C 0.69560(11) 0.8922(6) 0.6057(2) 0.0773(13) Uani 1 1 d .
H20 H 0.7191 0.9240 0.5894 0.093 Uiso 1 1 calc R
C21 C 0.67111(11) 0.7936(6) 0.5691(2) 0.0711(13) Uani 1 1 d .
H21 H 0.6783 0.7592 0.5280 0.085 Uiso 1 1 calc R
C22 C 0.63578(10) 0.7442(5) 0.59242(17) 0.0566(9) Uani 1 1 d .
H22 H 0.6196 0.6768 0.5672 0.068 Uiso 1 1 calc R
C23 C 0.63703(10) 0.5244(5) 0.89856(18) 0.0565(10) Uani 1 1 d .
C24 C 0.67276(12) 0.4729(6) 0.8799(2) 0.0726(13) Uani 1 1 d .
C25 C 0.68342(11) 0.4883(6) 0.8164(2) 0.0762(13) Uani 1 1 d .
C26 C 0.65866(10) 0.5617(5) 0.76814(19) 0.0606(10) Uani 1 1 d .
C27 C 0.5497(5) 0.2598(12) 0.8849(7) 0.107(5) Uani 0.50 1 d PD
C28 C 0.5691(4) 0.1309(15) 0.8959(6) 0.203(5) Uiso 1 1 d D
C29 C 0.5890(4) 0.0853(15) 0.8375(5) 0.226(6) Uani 1 1 d D
C30 C 0.5833(4) 0.1962(13) 0.7895(6) 0.112(4) Uani 0.60 1 d PD
C31 C 0.7633(5) 0.903(2) 0.9028(9) 0.202(8) Uiso 1 1 d D
C32 C 0.7389(5) 1.008(3) 0.9372(10) 0.270(14) Uani 0.60 1 d PD
C33 C 0.7074(6) 1.020(3) 0.8783(10) 0.230(10) Uiso 1 1 d D
C34 C 0.6997(5) 0.867(2) 0.8859(11) 0.195(7) Uiso 0.60 1 d PD
C27' C 0.5312(7) 0.157(3) 0.8672(10) 0.206(12) Uani 0.50 1 d P
C30' C 0.5563(7) 0.108(3) 0.7755(11) 0.143(7) Uiso 0.40 1 d P
C32' C 0.7405(9) 1.019(3) 0.8540(13) 0.183(10) Uiso 0.40 1 d P
C34' C 0.7072(8) 0.919(3) 0.9397(14) 0.163(8) Uiso 0.40 1 d P
H1 H 0.4765(6) 0.401(6) 0.739(5) 0.09(5) Uiso 1 1 d D
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 Zn N1 156.05(16) . 2_656
N1 Zn O1 101.97(8) . .
N1 Zn O1 101.97(8) 2_656 .
N1 Zn N2 88.66(10) . .
N1 Zn N2 88.72(10) 2_656 .
O1 Zn N2 96.35(8) . .
N1 Zn N2 88.72(10) . 2_656
N1 Zn N2 88.66(10) 2_656 2_656
O1 Zn N2 96.35(8) . 2_656
N2 Zn N2 167.31(15) . 2_656
Zn O1 H1 114(3) . .
C30 O2 O2' 75.5(11) . .
C30 O2 C27 115.3(7) . .
O2' O2 C27 80.9(12) . .
C31 O3 O3' 67.5(13) . .
C31 O3 C34 92.6(15) . .
O3' O3 C34 63.6(12) . .
C31 O3 C34' 77.6(14) . .
O3' O3 C34' 91.1(14) . .
C34 O3 C34' 39.2(10) . .
C30' O2' O2 97.0(19) . .
C30' O2' C27' 105(2) . .
O2 O2' C27' 87.7(16) . .
C30' O2' C30 45.5(13) . .
O2 O2' C30 51.7(9) . .
C27' O2' C30 103.5(16) . .
C30' O2' C27 113.2(18) . .
O2 O2' C27 50.0(8) . .
C27' O2' C27 38.7(13) . .
C30 O2' C27 84.0(11) . .
O3 O3' C32' 106.4(18) . .
O3 O3' C34 60.7(10) . .
C32' O3' C34 82.6(17) . .
O3 O3' C31 56.1(9) . .
C32' O3' C31 59.6(14) . .
C34 O3' C31 85.1(13) . .
C1 N1 C4 106.7(2) . .
C1 N1 Zn 126.6(2) . .
C4 N1 Zn 125.37(19) . .
C9 N2 C6 110.1(2) . .
C9 N2 Zn 122.4(2) . .
C6 N2 Zn 121.7(2) . .
N1 C1 C10 125.0(3) . 2_656
N1 C1 C2 109.4(3) . .
C10 C1 C2 125.4(3) 2_656 .
C3 C2 C1 107.4(3) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
C2 C3 C4 107.7(3) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 125.7(3) . .
N1 C4 C3 108.6(3) . .
C5 C4 C3 125.8(3) . .
C4 C5 C6 124.5(3) . .
C4 C5 C11 115.7(3) . .
C6 C5 C11 119.5(3) . .
N2 C6 C5 121.6(3) . .
N2 C6 C7 108.3(3) . .
C5 C6 C7 129.8(3) . .
C23 C7 C8 119.6(3) . .
C23 C7 C6 134.0(3) . .
C8 C7 C6 105.9(3) . .
C26 C8 C7 119.7(3) . .
C26 C8 C9 133.1(3) . .
C7 C8 C9 106.4(3) . .
N2 C9 C10 123.2(3) . .
N2 C9 C8 108.6(3) . .
C10 C9 C8 128.1(3) . .
C9 C10 C1 123.3(3) . 2_656
C9 C10 C17 118.7(3) . .
C1 C10 C17 118.0(3) 2_656 .
C12 C11 C16 118.9(3) . .
C12 C11 C5 121.2(3) . .
C16 C11 C5 119.8(3) . .
C11 C12 C13 121.0(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 119.9(4) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.7(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 119.9(4) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 119.5(4) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C18 C17 C22 118.1(3) . .
C18 C17 C10 120.1(3) . .
C22 C17 C10 121.8(3) . .
C19 C18 C17 121.8(4) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C20 C19 C18 119.9(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.6(4) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C22 121.4(4) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C17 119.2(4) . .
C21 C22 H22 120.4 . .
C17 C22 H22 120.4 . .
F1 C23 C24 117.6(3) . .
F1 C23 C7 123.7(3) . .
C24 C23 C7 118.7(3) . .
F2 C24 C25 118.4(3) . .
F2 C24 C23 119.5(4) . .
C25 C24 C23 122.1(3) . .
F3 C25 C24 120.4(4) . .
F3 C25 C26 119.2(4) . .
C24 C25 C26 120.4(3) . .
F4 C26 C8 123.4(3) . .
F4 C26 C25 117.1(3) . .
C8 C26 C25 119.3(3) . .
C27' C27 C28 67.6(13) . .
C27' C27 O2 99.3(16) . .
C28 C27 O2 101.6(10) . .
C27' C27 O2' 51.5(14) . .
C28 C27 O2' 91.2(11) . .
O2 C27 O2' 49.2(8) . .
C27 C28 C27' 50.1(13) . .
C27 C28 C29 111.2(11) . .
C27' C28 C29 100.9(12) . .
C30 C29 C28 108.4(9) . .
C30 C29 C30' 47.5(10) . .
C28 C29 C30' 104.5(12) . .
C30' C30 C29 76.2(13) . .
C30' C30 O2 99.7(15) . .
C29 C30 O2 102.2(8) . .
C30' C30 O2' 47.2(13) . .
C29 C30 O2' 91.7(10) . .
O2 C30 O2' 52.8(8) . .
C32 C31 O3 98.6(18) . .
C32 C31 C32' 66.9(16) . .
O3 C31 C32' 104.7(18) . .
C32 C31 O3' 103.6(15) . .
O3 C31 O3' 56.4(11) . .
C32' C31 O3' 57.4(13) . .
C34' C32 C31 97(2) . .
C34' C32 C33 63.7(13) . .
C31 C32 C33 93.9(14) . .
C34' C32 C32' 99.5(17) . .
C31 C32 C32' 60.1(13) . .
C33 C32 C32' 46.0(12) . .
C32' C33 C34 103(2) . .
C32' C33 C34' 112(2) . .
C34 C33 C34' 47.6(13) . .
C32' C33 C32 73.2(18) . .
C34 C33 C32 88.7(15) . .
C34' C33 C32 52.1(12) . .
C34' C34 C33 72.2(18) . .
C34' C34 O3 84.5(18) . .
C33 C34 O3 113.5(18) . .
C34' C34 O3' 118(2) . .
C33 C34 O3' 82.5(17) . .
O3 C34 O3' 55.7(11) . .
C27 C27' C28 62.3(16) . .
C27 C27' O2' 89.8(19) . .
C28 C27' O2' 108.4(17) . .
C30 C30' O2' 87(2) . .
C30 C30' C29 56.3(11) . .
O2' C30' C29 101.3(18) . .
C33 C32' O3' 89(2) . .
C33 C32' C31 100(2) . .
O3' C32' C31 63.0(15) . .
C33 C32' C32 60.8(14) . .
O3' C32' C32 97.9(19) . .
C31 C32' C32 53.1(11) . .
C34 C34' C32 108(2) . .
C34 C34' C33 60.2(14) . .
C32 C34' C33 64.2(14) . .
C34 C34' O3 56.3(14) . .
C32 C34' O3 86.0(17) . .
C33 C34' O3 92.9(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 2.010(2) .
Zn N1 2.010(2) 2_656
Zn O1 2.060(5) .
Zn N2 2.106(2) .
Zn N2 2.106(2) 2_656
O1 H1 0.886(19) .
O2 C30 1.384(10) .
O2 O2' 1.40(2) .
O2 C27 1.422(12) .
O3 C31 1.464(16) .
O3 O3' 1.47(2) .
O3 C34 1.551(16) .
O3 C34' 1.86(3) .
O2' C30' 1.25(3) .
O2' C27' 1.43(2) .
O2' C30 1.71(2) .
O2' C27 1.83(3) .
O3' C32' 1.54(3) .
O3' C34 1.59(2) .
O3' C31 1.63(2) .
N1 C1 1.355(4) .
N1 C4 1.388(4) .
N2 C9 1.347(4) .
N2 C6 1.375(4) .
F1 C23 1.320(4) .
F2 C24 1.355(4) .
F3 C25 1.343(4) .
F4 C26 1.323(4) .
C1 C10 1.412(4) 2_656
C1 C2 1.440(4) .
C2 C3 1.334(5) .
C2 H2 0.9300 .
C3 C4 1.434(4) .
C3 H3 0.9300 .
C4 C5 1.401(4) .
C5 C6 1.409(4) .
C5 C11 1.504(4) .
C6 C7 1.453(4) .
C7 C23 1.391(4) .
C7 C8 1.419(5) .
C8 C26 1.381(5) .
C8 C9 1.459(4) .
C9 C10 1.407(4) .
C10 C1 1.412(4) 2_656
C10 C17 1.485(4) .
C11 C12 1.371(5) .
C11 C16 1.376(5) .
C12 C13 1.391(5) .
C12 H12 0.9300 .
C13 C14 1.338(7) .
C13 H13 0.9300 .
C14 C15 1.370(7) .
C14 H14 0.9300 .
C15 C16 1.405(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 C22 1.394(5) .
C18 C19 1.376(5) .
C18 H18 0.9300 .
C19 C20 1.364(6) .
C19 H19 0.9300 .
C20 C21 1.373(6) .
C20 H20 0.9300 .
C21 C22 1.392(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.375(5) .
C24 C25 1.356(6) .
C25 C26 1.389(5) .
C27 C27' 1.15(3) .
C27 C28 1.324(13) .
C28 C27' 1.38(2) .
C28 C29 1.455(11) .
C29 C30 1.376(11) .
C29 C30' 1.61(2) .
C30 C30' 1.22(2) .
C31 C32 1.456(16) .
C31 C32' 1.58(3) .
C32 C34' 1.34(3) .
C32 C33 1.527(16) .
C32 C32' 1.68(3) .
C33 C32' 1.26(3) .
C33 C34 1.387(17) .
C33 C34' 1.52(3) .
C34 C34' 1.18(3) .
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
C30 O2 O2' C30' 4.7(16) . .
C27 O2 O2' C30' -114.5(17) . .
C30 O2 O2' C27' 109.3(14) . .
C27 O2 O2' C27' -9.9(15) . .
C27 O2 O2' C30 -119.2(8) . .
C30 O2 O2' C27 119.2(8) . .
C31 O3 O3' C32' -33.6(18) . .
C34 O3 O3' C32' 71.4(18) . .
C34' O3 O3' C32' 42.4(19) . .
C31 O3 O3' C34 -105.1(15) . .
C34' O3 O3' C34 -29.0(13) . .
C34 O3 O3' C31 105.1(15) . .
C34' O3 O3' C31 76.1(14) . .
N1 Zn N1 C1 75.8(3) 2_656 .
O1 Zn N1 C1 -104.2(3) . .
N2 Zn N1 C1 159.6(3) . .
N2 Zn N1 C1 -7.9(3) 2_656 .
N1 Zn N1 C4 -89.7(3) 2_656 .
O1 Zn N1 C4 90.3(3) . .
N2 Zn N1 C4 -5.9(3) . .
N2 Zn N1 C4 -173.4(3) 2_656 .
N1 Zn N2 C9 -177.0(3) . .
N1 Zn N2 C9 -20.9(3) 2_656 .
O1 Zn N2 C9 81.1(3) . .
N2 Zn N2 C9 -98.9(3) 2_656 .
N1 Zn N2 C6 32.6(3) . .
N1 Zn N2 C6 -171.2(3) 2_656 .
O1 Zn N2 C6 -69.3(2) . .
N2 Zn N2 C6 110.7(2) 2_656 .
C4 N1 C1 C10 -169.5(3) . 2_656
Zn N1 C1 C10 22.9(5) . 2_656
C4 N1 C1 C2 5.3(4) . .
Zn N1 C1 C2 -162.4(2) . .
N1 C1 C2 C3 -5.3(4) . .
C10 C1 C2 C3 169.4(3) 2_656 .
C1 C2 C3 C4 3.1(4) . .
C1 N1 C4 C5 175.7(3) . .
Zn N1 C4 C5 -16.4(5) . .
C1 N1 C4 C3 -3.4(4) . .
Zn N1 C4 C3 164.5(2) . .
C2 C3 C4 N1 0.1(4) . .
C2 C3 C4 C5 -179.0(3) . .
N1 C4 C5 C6 18.1(5) . .
C3 C4 C5 C6 -163.0(3) . .
N1 C4 C5 C11 -168.6(3) . .
C3 C4 C5 C11 10.2(5) . .
C9 N2 C6 C5 165.8(3) . .
Zn N2 C6 C5 -40.6(4) . .
C9 N2 C6 C7 -8.3(4) . .
Zn N2 C6 C7 145.3(2) . .
C4 C5 C6 N2 13.2(5) . .
C11 C5 C6 N2 -159.7(3) . .
C4 C5 C6 C7 -174.1(4) . .
C11 C5 C6 C7 13.0(5) . .
N2 C6 C7 C23 -165.8(4) . .
C5 C6 C7 C23 20.7(7) . .
N2 C6 C7 C8 5.6(4) . .
C5 C6 C7 C8 -167.8(4) . .
C23 C7 C8 C26 0.1(6) . .
C6 C7 C8 C26 -172.8(4) . .
C23 C7 C8 C9 171.8(3) . .
C6 C7 C8 C9 -1.2(4) . .
C6 N2 C9 C10 -167.6(3) . .
Zn N2 C9 C10 39.1(4) . .
C6 N2 C9 C8 7.5(4) . .
Zn N2 C9 C8 -145.8(2) . .
C26 C8 C9 N2 166.3(4) . .
C7 C8 C9 N2 -3.7(4) . .
C26 C8 C9 C10 -18.9(7) . .
C7 C8 C9 C10 171.0(3) . .
N2 C9 C10 C1 -24.8(5) . 2_656
C8 C9 C10 C1 161.1(4) . 2_656
N2 C9 C10 C17 151.5(3) . .
C8 C9 C10 C17 -22.6(5) . .
C4 C5 C11 C12 59.3(5) . .
C6 C5 C11 C12 -127.1(4) . .
C4 C5 C11 C16 -119.7(4) . .
C6 C5 C11 C16 53.9(5) . .
C16 C11 C12 C13 -0.1(6) . .
C5 C11 C12 C13 -179.1(4) . .
C11 C12 C13 C14 1.3(7) . .
C12 C13 C14 C15 -1.5(8) . .
C13 C14 C15 C16 0.7(8) . .
C12 C11 C16 C15 -0.7(6) . .
C5 C11 C16 C15 178.3(4) . .
C14 C15 C16 C11 0.5(7) . .
C9 C10 C17 C18 -51.8(5) . .
C1 C10 C17 C18 124.8(4) 2_656 .
C9 C10 C17 C22 127.6(4) . .
C1 C10 C17 C22 -55.8(5) 2_656 .
C22 C17 C18 C19 -0.1(6) . .
C10 C17 C18 C19 179.3(4) . .
C17 C18 C19 C20 0.6(7) . .
C18 C19 C20 C21 -0.5(7) . .
C19 C20 C21 C22 0.0(7) . .
C20 C21 C22 C17 0.5(7) . .
C18 C17 C22 C21 -0.4(6) . .
C10 C17 C22 C21 -179.8(4) . .
C8 C7 C23 F1 -173.8(4) . .
C6 C7 C23 F1 -3.2(7) . .
C8 C7 C23 C24 3.6(6) . .
C6 C7 C23 C24 174.2(4) . .
F1 C23 C24 F2 -3.3(7) . .
C7 C23 C24 F2 179.2(4) . .
F1 C23 C24 C25 172.8(4) . .
C7 C23 C24 C25 -4.7(7) . .
F2 C24 C25 F3 -0.3(8) . .
C23 C24 C25 F3 -176.4(5) . .
F2 C24 C25 C26 178.1(5) . .
C23 C24 C25 C26 2.0(8) . .
C7 C8 C26 F4 172.6(4) . .
C9 C8 C26 F4 3.6(8) . .
C7 C8 C26 C25 -2.8(7) . .
C9 C8 C26 C25 -171.8(4) . .
F3 C25 C26 F4 4.6(7) . .
C24 C25 C26 F4 -173.8(4) . .
F3 C25 C26 C8 -179.8(5) . .
C24 C25 C26 C8 1.8(8) . .
C30 O2 C27 C27' -57(2) . .
O2' O2 C27 C27' 13(2) . .
C30 O2 C27 C28 12.3(19) . .
O2' O2 C27 C28 81.5(16) . .
C30 O2 C27 O2' -69.1(13) . .
C30' O2' C27 C27' -85(3) . .
O2 O2' C27 C27' -164(2) . .
C30 O2' C27 C27' -121(2) . .
C30' O2' C27 C28 -25(2) . .
O2 O2' C27 C28 -104.3(14) . .
C27' O2' C27 C28 59.7(17) . .
C30 O2' C27 C28 -60.8(13) . .
C30' O2' C27 O2 79(2) . .
C27' O2' C27 O2 164(2) . .
C30 O2' C27 O2 43.5(7) . .
O2 C27 C28 C27' -95.4(16) . .
O2' C27 C28 C27' -46.9(13) . .
C27' C27 C28 C29 86.6(16) . .
O2 C27 C28 C29 -9(2) . .
O2' C27 C28 C29 39.7(16) . .
C27 C28 C29 C30 3(2) . .
C27' C28 C29 C30 55(2) . .
C27 C28 C29 C30' -46(2) . .
C27' C28 C29 C30' 5(2) . .
C28 C29 C30 C30' -93.0(17) . .
C28 C29 C30 O2 4.2(17) . .
C30' C29 C30 O2 97.2(15) . .
C28 C29 C30 O2' -48.0(16) . .
C30' C29 C30 O2' 45.0(13) . .
O2' O2 C30 C30' -4.9(17) . .
C27 O2 C30 C30' 67.5(19) . .
O2' O2 C30 C29 -82.7(13) . .
C27 O2 C30 C29 -10.4(18) . .
C27 O2 C30 O2' 72.3(14) . .
O2 O2' C30 C30' 173(2) . .
C27' O2' C30 C30' 98(3) . .
C27 O2' C30 C30' 131(2) . .
C30' O2' C30 C29 -69.4(18) . .
O2 O2' C30 C29 104.0(11) . .
C27' O2' C30 C29 28(2) . .
C27 O2' C30 C29 61.8(11) . .
C30' O2' C30 O2 -173(2) . .
C27' O2' C30 O2 -75.9(17) . .
C27 O2' C30 O2 -42.2(6) . .
O3' O3 C31 C32 100.7(18) . .
C34 O3 C31 C32 40.7(19) . .
C34' O3 C31 C32 4.2(16) . .
O3' O3 C31 C32' 32.5(17) . .
C34 O3 C31 C32' -27(2) . .
C34' O3 C31 C32' -64.0(17) . .
C34 O3 C31 O3' -60.0(12) . .
C34' O3 C31 O3' -96.4(14) . .
O3 O3' C31 C32 -91(2) . .
C32' O3' C31 C32 51(2) . .
C34 O3' C31 C32 -34(2) . .
C32' O3' C31 O3 142(2) . .
C34 O3' C31 O3 57.7(12) . .
O3 O3' C31 C32' -142(2) . .
C34 O3' C31 C32' -84.3(17) . .
O3 C31 C32 C34' -6(2) . .
C32' C31 C32 C34' 97(2) . .
O3' C31 C32 C34' 52(2) . .
O3 C31 C32 C33 -70(2) . .
C32' C31 C32 C33 32.7(18) . .
O3' C31 C32 C33 -12(2) . .
O3 C31 C32 C32' -102.5(19) . .
O3' C31 C32 C32' -45.1(16) . .
C34' C32 C33 C32' -137(3) . .
C31 C32 C33 C32' -41(2) . .
C34' C32 C33 C34 -33.2(16) . .
C31 C32 C33 C34 63(2) . .
C32' C32 C33 C34 104(2) . .
C31 C32 C33 C34' 96(2) . .
C32' C32 C33 C34' 137(3) . .
C32' C33 C34 C34' 108(2) . .
C32 C33 C34 C34' 35.8(17) . .
C32' C33 C34 O3 33(3) . .
C34' C33 C34 O3 -76(2) . .
C32 C33 C34 O3 -40(2) . .
C32' C33 C34 O3' -15(2) . .
C34' C33 C34 O3' -123(2) . .
C32 C33 C34 O3' -87.1(14) . .
C31 O3 C34 C34' -67(2) . .
O3' O3 C34 C34' -130(2) . .
C31 O3 C34 C33 1(2) . .
O3' O3 C34 C33 -62(2) . .
C34' O3 C34 C33 68(2) . .
C31 O3 C34 O3' 63.3(13) . .
C34' O3 C34 O3' 130(2) . .
O3 O3' C34 C34' 60(2) . .
C32' O3' C34 C34' -53(2) . .
C31 O3' C34 C34' 7(2) . .
O3 O3' C34 C33 125.2(18) . .
C32' O3' C34 C33 11.8(18) . .
C31 O3' C34 C33 71.7(15) . .
C32' O3' C34 O3 -113.5(17) . .
C31 O3' C34 O3 -53.5(10) . .
O2 C27 C27' C28 98.8(11) . .
O2' C27 C27' C28 111.0(15) . .
C28 C27 C27' O2' -111.0(15) . .
O2 C27 C27' O2' -12.2(19) . .
C29 C28 C27' C27 -108.6(15) . .
C27 C28 C27' O2' 80(2) . .
C29 C28 C27' O2' -29(2) . .
C30' O2' C27' C27 109(3) . .
O2 O2' C27' C27 12.2(19) . .
C30 O2' C27' C27 62(2) . .
C30' O2' C27' C28 48(3) . .
O2 O2' C27' C28 -48(2) . .
C30 O2' C27' C28 1(3) . .
C27 O2' C27' C28 -60.6(18) . .
C29 C30 C30' O2' 105.6(16) . .
O2 C30 C30' O2' 5.3(18) . .
O2 C30 C30' C29 -100.2(9) . .
O2' C30 C30' C29 -105.6(16) . .
O2 O2' C30' C30 -5.2(18) . .
C27' O2' C30' C30 -95(2) . .
C27 O2' C30' C30 -54(2) . .
O2 O2' C30' C29 49.6(19) . .
C27' O2' C30' C29 -40(3) . .
C30 O2' C30' C29 54.8(12) . .
C27 O2' C30' C29 0(3) . .
C28 C29 C30' C30 101.9(14) . .
C30 C29 C30' O2' -79(2) . .
C28 C29 C30' O2' 23(2) . .
C34 C33 C32' O3' 15(2) . .
C34' C33 C32' O3' 64(2) . .
C32 C33 C32' O3' 99.7(17) . .
C34 C33 C32' C31 -47(2) . .
C34' C33 C32' C31 2(3) . .
C32 C33 C32' C31 37.4(17) . .
C34 C33 C32' C32 -84.6(16) . .
C34' C33 C32' C32 -35.5(19) . .
O3 O3' C32' C33 -69(2) . .
C34 O3' C32' C33 -12.9(19) . .
C31 O3' C32' C33 -101.5(19) . .
O3 O3' C32' C31 32.2(16) . .
C34 O3' C32' C31 88.7(14) . .
O3 O3' C32' C32 -9(2) . .
C34 O3' C32' C32 47.4(16) . .
C31 O3' C32' C32 -41.3(12) . .
C32 C31 C32' C33 -42(2) . .
O3 C31 C32' C33 52(2) . .
O3' C31 C32' C33 84(2) . .
C32 C31 C32' O3' -125.2(19) . .
O3 C31 C32' O3' -32.1(17) . .
O3 C31 C32' C32 93.1(18) . .
O3' C31 C32' C32 125.2(19) . .
C34' C32 C32' C33 38(2) . .
C31 C32 C32' C33 132(2) . .
C34' C32 C32' O3' -46(2) . .
C31 C32 C32' O3' 47.3(17) . .
C33 C32 C32' O3' -84(2) . .
C34' C32 C32' C31 -93(2) . .
C33 C32 C32' C31 -132(2) . .
C33 C34 C34' C32 -44.5(19) . .
O3 C34 C34' C32 72(2) . .
O3' C34 C34' C32 26(3) . .
O3 C34 C34' C33 116.9(18) . .
O3' C34 C34' C33 71(2) . .
C33 C34 C34' O3 -116.9(18) . .
O3' C34 C34' O3 -46.0(16) . .
C31 C32 C34' C34 -48(3) . .
C33 C32 C34' C34 42.6(19) . .
C32' C32 C34' C34 13(3) . .
C31 C32 C34' C33 -90.6(18) . .
C32' C32 C34' C33 -29.9(17) . .
C31 C32 C34' O3 4.5(18) . .
C33 C32 C34' O3 95.1(15) . .
C32' C32 C34' O3 65.3(18) . .
C32' C33 C34' C34 -87(3) . .
C32 C33 C34' C34 -132(2) . .
C32' C33 C34' C32 45(2) . .
C34 C33 C34' C32 132(2) . .
C32' C33 C34' O3 -39(3) . .
C34 C33 C34' O3 48.0(14) . .
C32 C33 C34' O3 -84.2(16) . .
C31 O3 C34' C34 110(2) . .
O3' O3 C34' C34 43.4(19) . .
C31 O3 C34' C32 -4.6(18) . .
O3' O3 C34' C32 -71.3(19) . .
C34 O3 C34' C32 -115(2) . .
C31 O3 C34' C33 59.3(17) . .
O3' O3 C34' C33 -7.4(19) . .
C34 O3 C34' C33 -50.8(15) . .
