#------------------------------------------------------------------------------
#$Date: 2020-07-11 08:18:06 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1558561
loop_
_publ_author_name
'Lin, Zeyuan'
'Li, Jianfeng'
_publ_section_title
;
 [5,10,15,20-Tetrakis(pentafluorophenyl)porphyrinato]zinc(II) benzene
 disolvate
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200877
_journal_paper_doi               10.1107/S2414314620008779
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C44 H8 F20 N4)], 2C6 H6'
_chemical_formula_moiety         'C44 H8 F20 N4 Zn, 2(C6 H6)'
_chemical_formula_sum            'C56 H20 F20 N4 Zn'
_chemical_formula_weight         1194.13
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(pentafluorophenyl)porphyrinato]zinc(II) benzene
disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 123.428(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.176(7)
_cell_length_b                   6.3699(13)
_cell_length_c                   26.382(5)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1070
_cell_measurement_theta_min      2.8566
_cell_volume                     4793.2(17)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
encIFer (Allen et al., 2004)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015b), OLEX2
 (Dolomanov et al.,  2009)
;
_computing_structure_solution
;
SHELXT2014/6 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 QUEST System'
_diffrn_measurement_method       'f\ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22042
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.303
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4369
_reflns_number_total             5287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            im4008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4793.4(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558561
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.523
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.000000 0.500000 0.000000 0.01507(8) Uani d 1 . .
F F1 0.12626(4) 0.03956(18) 0.20870(5) 0.0382(3) Uani d 1 . .
F F2 0.20705(5) -0.0107(2) 0.31796(6) 0.0552(4) Uani d 1 . .
F F3 0.27217(4) 0.2974(2) 0.36575(5) 0.0529(4) Uani d 1 . .
F F4 0.25736(4) 0.6539(2) 0.30139(5) 0.0505(4) Uani d 1 . .
F F5 0.17700(4) 0.70796(18) 0.19275(5) 0.0360(3) Uani d 1 . .
F F6 0.04641(5) 0.0847(2) -0.14163(6) 0.0527(3) Uani d 1 . .
F F7 0.09198(7) 0.0230(3) -0.19701(7) 0.0770(5) Uani d 1 . .
F F8 0.15178(5) 0.3220(3) -0.18992(7) 0.0782(6) Uani d 1 . .
F F9 0.16562(5) 0.6763(3) -0.12718(7) 0.0732(5) Uani d 1 . .
F F10 0.12069(5) 0.7385(2) -0.07077(6) 0.0499(3) Uani d 1 . .
N N1 0.01956(5) 0.4839(2) 0.08851(6) 0.0164(3) Uani d 1 . .
N N2 0.06745(5) 0.4424(2) 0.02711(6) 0.0171(3) Uani d 1 . .
C C1 0.14878(6) 0.3755(3) 0.19688(7) 0.0203(3) Uani d 1 . .
C C2 0.15802(6) 0.1941(3) 0.23036(8) 0.0268(4) Uani d 1 . .
C C3 0.19933(7) 0.1660(3) 0.28668(8) 0.0341(5) Uani d 1 . .
C C4 0.23254(6) 0.3214(4) 0.31069(7) 0.0341(5) Uani d 1 . .
C C5 0.22491(6) 0.5017(3) 0.27841(8) 0.0323(4) Uani d 1 . .
C C6 0.18339(6) 0.5273(3) 0.22238(8) 0.0250(4) Uani d 1 . .
C C7 0.08204(6) 0.4135(3) -0.10438(8) 0.0280(4) Uani d 1 . .
C C8 0.07564(7) 0.2338(4) -0.13712(9) 0.0373(5) Uani d 1 . .
C C9 0.09912(9) 0.2002(4) -0.16577(10) 0.0505(7) Uani d 1 . .
C C10 0.12929(8) 0.3496(5) -0.16194(10) 0.0525(7) Uani d 1 . .
C C11 0.13627(8) 0.5295(4) -0.13032(10) 0.0488(7) Uani d 1 . .
C C12 0.11267(7) 0.5597(4) -0.10180(9) 0.0365(5) Uani d 1 . .
C C(A1 -0.00926(6) 0.5061(3) 0.10911(7) 0.0196(3) Uani d 1 . .
C C(A2 0.06336(6) 0.4409(3) 0.13817(7) 0.0179(3) Uani d 1 . .
C C(A3 0.10493(6) 0.4068(3) 0.08512(7) 0.0194(3) Uani d 1 . .
C C(A4 0.08383(6) 0.4208(3) -0.00964(7) 0.0212(3) Uani d 1 . .
C C(B1 0.01740(6) 0.4734(3) 0.17401(7) 0.0279(4) Uani d 1 . .
H H(B1 0.005686 0.478869 0.199334 0.034 Uiso calc 1 . .
C C(B2 0.06203(6) 0.4336(3) 0.19194(7) 0.0259(4) Uani d 1 . .
H H(B2 0.087686 0.406087 0.232232 0.031 Uiso calc 1 . .
C C(B3 0.14611(6) 0.3610(3) 0.08474(8) 0.0290(4) Uani d 1 . .
H H(B3 0.176594 0.330989 0.119056 0.035 Uiso calc 1 . .
C C(B4 0.13301(6) 0.3690(3) 0.02628(8) 0.0305(4) Uani d 1 . .
H H(B4 0.152511 0.345089 0.011582 0.037 Uiso calc 1 . .
C C(M1 0.10343(5) 0.4091(3) 0.13702(7) 0.0178(3) Uani d 1 . .
C C(M2 0.05699(6) 0.4455(3) -0.07278(7) 0.0219(4) Uani d 1 . .
C C(S1 0.0408(4) 0.950(2) -0.0123(6) 0.061(2) Uani d 0.5 A -1
H H(S1 0.063403 0.919040 -0.021508 0.073 Uiso calc 0.5 A -1
C C(S2 -0.0044(4) 1.008(2) -0.0588(6) 0.051(2) Uani d 0.5 A -1
H H(S2 -0.012183 1.013446 -0.099368 0.061 Uiso calc 0.5 A -1
C C(S3 -0.0380(3) 1.0566(19) -0.0472(5) 0.044(2) Uani d 0.5 A -1
H H(S3 -0.068634 1.098603 -0.078945 0.053 Uiso calc 0.5 A -1
C C(S7 0.23680(11) 0.9084(5) 0.45930(12) 0.0655(8) Uani d 1 . .
H H(S7 0.227437 1.020489 0.431141 0.079 Uiso calc 1 . .
C C(S8 0.25387(8) 0.7307(5) 0.45095(10) 0.0526(6) Uani d 1 . .
H H(S8 0.256539 0.717365 0.417107 0.063 Uiso calc 1 . .
C C(S9 0.26728(10) 0.5702(5) 0.49140(12) 0.0621(7) Uani d 1 . .
H H(S9 0.279376 0.444178 0.485916 0.075 Uiso calc 1 . .
C C(S4 -0.0252(4) 1.042(2) 0.0146(6) 0.056(2) Uani d 0.5 A -1
H H(S4 -0.047227 1.073430 0.024683 0.067 Uiso calc 0.5 A -1
C C(S5 0.0196(4) 0.981(2) 0.0585(6) 0.055(3) Uani d 0.5 A -1
H H(S5 0.028285 0.968400 0.099303 0.066 Uiso calc 0.5 A -1
C C(S6 0.0526(4) 0.938(2) 0.0447(6) 0.059(3) Uani d 0.5 A -1
H H(S6 0.083646 0.900416 0.076063 0.071 Uiso calc 0.5 A -1
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'
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N1 5_565 . 180.0 ?
N2 Zn1 N1 5_565 5_565 89.73(5) ?
N2 Zn1 N1 5_565 . 90.27(5) ?
N2 Zn1 N1 . . 89.73(5) ?
N2 Zn1 N1 . 5_565 90.27(5) ?
N2 Zn1 N2 . 5_565 180.0 ?
C(A1 N1 Zn1 . . 126.40(10) ?
C(A2 N1 Zn1 . . 126.86(10) ?
C(A2 N1 C(A1 . . 106.70(12) ?
C(A3 N2 Zn1 . . 127.14(11) ?
C(A4 N2 Zn1 . . 126.56(11) ?
C(A4 N2 C(A3 . . 106.22(13) ?
C2 C1 C6 . . 116.16(15) ?
C2 C1 C(M1 . . 122.19(15) ?
C6 C1 C(M1 . . 121.64(15) ?
F1 C2 C1 . . 119.77(15) ?
F1 C2 C3 . . 118.04(16) ?
C1 C2 C3 . . 122.19(17) ?
F2 C3 C2 . . 120.67(19) ?
F2 C3 C4 . . 119.50(17) ?
C4 C3 C2 . . 119.82(18) ?
F3 C4 C3 . . 120.24(19) ?
F3 C4 C5 . . 120.15(19) ?
C5 C4 C3 . . 119.61(16) ?
F4 C5 C4 . . 119.98(17) ?
F4 C5 C6 . . 120.29(18) ?
C4 C5 C6 . . 119.72(17) ?
F5 C6 C1 . . 119.74(15) ?
F5 C6 C5 . . 117.77(16) ?
C1 C6 C5 . . 122.49(17) ?
C8 C7 C(M2 . . 121.29(18) ?
C12 C7 C8 . . 116.60(17) ?
C12 C7 C(M2 . . 122.11(18) ?
F6 C8 C7 . . 119.98(16) ?
F6 C8 C9 . . 118.0(2) ?
C7 C8 C9 . . 122.0(2) ?
F7 C9 C8 . . 120.1(2) ?
F7 C9 C10 . . 120.5(2) ?
C10 C9 C8 . . 119.4(2) ?
F8 C10 C9 . . 120.5(3) ?
F8 C10 C11 . . 119.3(3) ?
C11 C10 C9 . . 120.21(19) ?
F9 C11 C10 . . 119.9(2) ?
F9 C11 C12 . . 120.6(3) ?
C10 C11 C12 . . 119.5(2) ?
F10 C12 C7 . . 120.01(17) ?
F10 C12 C11 . . 117.7(2) ?
C7 C12 C11 . . 122.3(2) ?
N1 C(A1 C(B1 . . 109.49(14) ?
N1 C(A1 C(M2 . 5_565 125.00(14) ?
C(M2 C(A1 C(B1 5_565 . 125.51(15) ?
N1 C(A2 C(B2 . . 109.69(14) ?
N1 C(A2 C(M1 . . 125.11(14) ?
C(M1 C(A2 C(B2 . . 125.19(15) ?
N2 C(A3 C(B3 . . 109.96(14) ?
N2 C(A3 C(M1 . . 125.19(15) ?
C(M1 C(A3 C(B3 . . 124.83(15) ?
N2 C(A4 C(B4 . . 109.97(14) ?
N2 C(A4 C(M2 . . 125.22(15) ?
C(M2 C(A4 C(B4 . . 124.81(15) ?
C(A1 C(B1 H(B1 . . 126.4 ?
C(B2 C(B1 C(A1 . . 107.21(15) ?
C(B2 C(B1 H(B1 . . 126.4 ?
C(A2 C(B2 H(B2 . . 126.6 ?
C(B1 C(B2 C(A2 . . 106.90(14) ?
C(B1 C(B2 H(B2 . . 126.6 ?
C(A3 C(B3 H(B3 . . 126.6 ?
C(B4 C(B3 C(A3 . . 106.83(15) ?
C(B4 C(B3 H(B3 . . 126.6 ?
C(A4 C(B4 H(B4 . . 126.5 ?
C(B3 C(B4 C(A4 . . 107.01(15) ?
C(B3 C(B4 H(B4 . . 126.5 ?
C(A2 C(M1 C1 . . 116.98(14) ?
C(A3 C(M1 C1 . . 117.13(14) ?
C(A3 C(M1 C(A2 . . 125.90(14) ?
C(A1 C(M2 C7 5_565 . 117.14(14) ?
C(A1 C(M2 C(A4 5_565 . 126.41(15) ?
C(A4 C(M2 C7 . . 116.44(15) ?
C(S2 C(S1 H(S1 . . 119.6 ?
C(S6 C(S1 H(S1 . . 119.6 ?
C(S6 C(S1 C(S2 . . 120.8(10) ?
C(S1 C(S2 H(S2 . . 119.3 ?
C(S3 C(S2 C(S1 . . 121.3(10) ?
C(S3 C(S2 H(S2 . . 119.3 ?
C(S2 C(S3 H(S3 . . 121.1 ?
C(S2 C(S3 C(S4 . . 117.7(9) ?
C(S4 C(S3 H(S3 . . 121.1 ?
C(S8 C(S7 H(S7 . . 119.6 ?
C(S8 C(S7 C(S9 . 7_566 120.8(3) ?
C(S9 C(S7 H(S7 7_566 . 119.6 ?
C(S7 C(S8 H(S8 . . 120.3 ?
C(S7 C(S8 C(S9 . . 119.5(2) ?
C(S9 C(S8 H(S8 . . 120.3 ?
C(S7 C(S9 H(S9 7_566 . 120.1 ?
C(S8 C(S9 C(S7 . 7_566 119.7(3) ?
C(S8 C(S9 H(S9 . . 120.1 ?
C(S3 C(S4 H(S4 . . 120.7 ?
C(S5 C(S4 C(S3 . . 118.6(8) ?
C(S5 C(S4 H(S4 . . 120.7 ?
C(S4 C(S5 H(S5 . . 119.3 ?
C(S4 C(S5 C(S6 . . 121.5(11) ?
C(S6 C(S5 H(S5 . . 119.3 ?
C(S1 C(S6 C(S5 . . 120.1(11) ?
C(S1 C(S6 H(S6 . . 119.9 ?
C(S5 C(S6 H(S6 . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.0470(13) ?
Zn1 N1 5_565 2.0469(13) ?
Zn1 N2 5_565 2.0355(14) ?
Zn1 N2 . 2.0354(14) ?
F1 C2 . 1.338(2) ?
F2 C3 . 1.333(2) ?
F3 C4 . 1.342(2) ?
F4 C5 . 1.340(2) ?
F5 C6 . 1.340(2) ?
F6 C8 . 1.336(3) ?
F7 C9 . 1.338(3) ?
F8 C10 . 1.338(2) ?
F9 C11 . 1.340(3) ?
F10 C12 . 1.340(3) ?
N1 C(A1 . 1.370(2) ?
N1 C(A2 . 1.368(2) ?
N2 C(A3 . 1.369(2) ?
N2 C(A4 . 1.368(2) ?
C1 C2 . 1.381(2) ?
C1 C6 . 1.382(2) ?
C1 C(M1 . 1.498(2) ?
C2 C3 . 1.386(2) ?
C3 C4 . 1.370(3) ?
C4 C5 . 1.367(3) ?
C5 C6 . 1.383(2) ?
C7 C8 . 1.376(3) ?
C7 C12 . 1.375(3) ?
C7 C(M2 . 1.502(2) ?
C8 C9 . 1.389(3) ?
C9 C10 . 1.366(4) ?
C10 C11 . 1.359(4) ?
C11 C12 . 1.386(3) ?
C(A1 C(B1 . 1.444(2) ?
C(A1 C(M2 5_565 1.397(2) ?
C(A2 C(B2 . 1.445(2) ?
C(A2 C(M1 . 1.401(2) ?
C(A3 C(B3 . 1.443(2) ?
C(A3 C(M1 . 1.398(2) ?
C(A4 C(B4 . 1.441(2) ?
C(A4 C(M2 . 1.399(2) ?
C(B1 H(B1 . 0.9500 ?
C(B1 C(B2 . 1.349(3) ?
C(B2 H(B2 . 0.9500 ?
C(B3 H(B3 . 0.9500 ?
C(B3 C(B4 . 1.350(2) ?
C(B4 H(B4 . 0.9500 ?
C(S1 H(S1 . 0.9500 ?
C(S1 C(S2 . 1.390(13) ?
C(S1 C(S6 . 1.327(16) ?
C(S2 H(S2 . 0.9500 ?
C(S2 C(S3 . 1.378(11) ?
C(S3 H(S3 . 0.9500 ?
C(S3 C(S4 . 1.438(15) ?
C(S7 H(S7 . 0.9500 ?
C(S7 C(S8 . 1.345(4) ?
C(S7 C(S9 7_566 1.389(4) ?
C(S8 H(S8 . 0.9500 ?
C(S8 C(S9 . 1.362(4) ?
C(S9 H(S9 . 0.9500 ?
C(S4 H(S4 . 0.9500 ?
C(S4 C(S5 . 1.371(14) ?
C(S5 H(S5 . 0.9500 ?
C(S5 C(S6 . 1.390(12) ?
C(S6 H(S6 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C(B3 H(B3 F4 4_545 0.95 2.36 3.276(2) 163
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 N1 C(A1 C(B1 . . . . 177.00(11) ?
Zn1 N1 C(A1 C(M2 . . . 5_565 -3.4(2) ?
Zn1 N1 C(A2 C(B2 . . . . -177.07(11) ?
Zn1 N1 C(A2 C(M1 . . . . 3.0(2) ?
Zn1 N2 C(A3 C(B3 . . . . 176.82(12) ?
Zn1 N2 C(A3 C(M1 . . . . -1.7(2) ?
Zn1 N2 C(A4 C(B4 . . . . -176.65(12) ?
Zn1 N2 C(A4 C(M2 . . . . 3.5(3) ?
F1 C2 C3 F2 . . . . 0.3(3) ?
F1 C2 C3 C4 . . . . -179.38(17) ?
F2 C3 C4 F3 . . . . -1.2(3) ?
F2 C3 C4 C5 . . . . 179.30(17) ?
F3 C4 C5 F4 . . . . 0.9(3) ?
F3 C4 C5 C6 . . . . -178.28(16) ?
F4 C5 C6 F5 . . . . -0.4(3) ?
F4 C5 C6 C1 . . . . -179.69(16) ?
F6 C8 C9 F7 . . . . 0.4(3) ?
F6 C8 C9 C10 . . . . -179.91(19) ?
F7 C9 C10 F8 . . . . 0.7(3) ?
F7 C9 C10 C11 . . . . 179.8(2) ?
F8 C10 C11 F9 . . . . -0.4(3) ?
F8 C10 C11 C12 . . . . 179.32(18) ?
F9 C11 C12 F10 . . . . -0.7(3) ?
F9 C11 C12 C7 . . . . 179.52(18) ?
N1 C(A1 C(B1 C(B2 . . . . 0.5(2) ?
N1 C(A2 C(B2 C(B1 . . . . -0.3(2) ?
N1 C(A2 C(M1 C1 . . . . 176.69(15) ?
N1 C(A2 C(M1 C(A3 . . . . -3.0(3) ?
N2 C(A3 C(B3 C(B4 . . . . -0.1(2) ?
N2 C(A3 C(M1 C1 . . . . -177.39(16) ?
N2 C(A3 C(M1 C(A2 . . . . 2.3(3) ?
N2 C(A4 C(B4 C(B3 . . . . -0.4(2) ?
N2 C(A4 C(M2 C7 . . . . -179.70(17) ?
N2 C(A4 C(M2 C(A1 . . . 5_565 -0.7(3) ?
C1 C2 C3 F2 . . . . 179.67(17) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
C2 C1 C6 F5 . . . . -179.83(15) ?
C2 C1 C6 C5 . . . . -0.5(3) ?
C2 C1 C(M1 C(A2 . . . . 70.4(2) ?
C2 C1 C(M1 C(A3 . . . . -109.85(19) ?
C2 C3 C4 F3 . . . . 178.53(16) ?
C2 C3 C4 C5 . . . . -1.0(3) ?
C3 C4 C5 F4 . . . . -179.54(17) ?
C3 C4 C5 C6 . . . . 1.2(3) ?
C4 C5 C6 F5 . . . . 178.84(16) ?
C4 C5 C6 C1 . . . . -0.5(3) ?
C6 C1 C2 F1 . . . . -179.89(15) ?
C6 C1 C2 C3 . . . . 0.8(3) ?
C6 C1 C(M1 C(A2 . . . . -108.05(19) ?
C6 C1 C(M1 C(A3 . . . . 71.7(2) ?
C7 C8 C9 F7 . . . . 179.81(18) ?
C7 C8 C9 C10 . . . . -0.5(3) ?
C8 C7 C12 F10 . . . . -179.99(17) ?
C8 C7 C12 C11 . . . . -0.2(3) ?
C8 C7 C(M2 C(A1 . . . 5_565 -74.3(2) ?
C8 C7 C(M2 C(A4 . . . . 104.8(2) ?
C8 C9 C10 F8 . . . . -179.00(18) ?
C8 C9 C10 C11 . . . . 0.0(3) ?
C9 C10 C11 F9 . . . . -179.4(2) ?
C9 C10 C11 C12 . . . . 0.3(3) ?
C10 C11 C12 F10 . . . . 179.60(19) ?
C10 C11 C12 C7 . . . . -0.2(3) ?
C12 C7 C8 F6 . . . . 179.98(18) ?
C12 C7 C8 C9 . . . . 0.5(3) ?
C12 C7 C(M2 C(A1 . . . 5_565 106.3(2) ?
C12 C7 C(M2 C(A4 . . . . -74.6(2) ?
C(A1 N1 C(A2 C(B2 . . . . 0.59(18) ?
C(A1 N1 C(A2 C(M1 . . . . -179.32(16) ?
C(A1 C(B1 C(B2 C(A2 . . . . -0.1(2) ?
C(A2 N1 C(A1 C(B1 . . . . -0.67(18) ?
C(A2 N1 C(A1 C(M2 . . . 5_565 178.91(17) ?
C(A3 N2 C(A4 C(B4 . . . . 0.3(2) ?
C(A3 N2 C(A4 C(M2 . . . . -179.58(17) ?
C(A3 C(B3 C(B4 C(A4 . . . . 0.3(2) ?
C(A4 N2 C(A3 C(B3 . . . . -0.10(19) ?
C(A4 N2 C(A3 C(M1 . . . . -178.62(17) ?
C(B2 C(A2 C(M1 C1 . . . . -3.2(3) ?
C(B2 C(A2 C(M1 C(A3 . . . . 177.12(17) ?
C(B3 C(A3 C(M1 C1 . . . . 4.3(3) ?
C(B3 C(A3 C(M1 C(A2 . . . . -176.03(17) ?
C(B4 C(A4 C(M2 C7 . . . . 0.5(3) ?
C(B4 C(A4 C(M2 C(A1 . . . 5_565 179.43(18) ?
C(M1 C1 C2 F1 . . . . 1.5(2) ?
C(M1 C1 C2 C3 . . . . -177.79(16) ?
C(M1 C1 C6 F5 . . . . -1.2(2) ?
C(M1 C1 C6 C5 . . . . 178.05(16) ?
C(M1 C(A2 C(B2 C(B1 . . . . 179.63(17) ?
C(M1 C(A3 C(B3 C(B4 . . . . 178.40(18) ?
C(M2 C7 C8 F6 . . . . 0.5(3) ?
C(M2 C7 C8 C9 . . . . -178.91(18) ?
C(M2 C7 C12 F10 . . . . -0.5(3) ?
C(M2 C7 C12 C11 . . . . 179.22(17) ?
C(M2 C(A1 C(B1 C(B2 5_565 . . . -179.08(18) ?
C(M2 C(A4 C(B4 C(B3 . . . . 179.49(19) ?
C(S1 C(S2 C(S3 C(S4 . . . . -1.3(19) ?
C(S2 C(S1 C(S6 C(S5 . . . . 1(2) ?
C(S2 C(S3 C(S4 C(S5 . . . . 0.3(17) ?
C(S3 C(S4 C(S5 C(S6 . . . . 1.2(19) ?
C(S7 C(S8 C(S9 C(S7 . . . 7_566 0.0(5) ?
C(S9 C(S7 C(S8 C(S9 7_566 . . . 0.0(5) ?
C(S4 C(S5 C(S6 C(S1 . . . . -2(2) ?
C(S6 C(S1 C(S2 C(S3 . . . . 1(2) ?

_cod_database_fobs_code 1558561
