#------------------------------------------------------------------------------
#$Date: 2019-11-24 07:25:17 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/43/1554306.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_1554306
loop_
_publ_author_name
'Wang, Jun-Fei'
'Yao, Yuhang'
'Ning, Yingying'
'Meng, Yin-Shan'
'Hou, Chun-Liang'
'Zhang, Jing'
'Zhang, Jun-Long'
_publ_section_title
;
 The design of rigid cyclic tripyrrins: the importance of intermolecular
 interactions on aggregation and luminescence
;
_journal_issue                   12
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1877
_journal_paper_doi               10.1039/C8QO00313K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C34 H7 Cl2 F10 N5 O2, 0.25(C8 H16 O2)'
_chemical_formula_sum            'C36 H11 Cl2 F10 N5 O2.5'
_chemical_formula_weight         814.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-10-24 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.153(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3689(5)
_cell_length_b                   19.2075(10)
_cell_length_c                   14.4005(9)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      27.2340
_cell_measurement_theta_min      3.3670
_cell_volume                     1751.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   87.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191   77.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   75.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191   57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -39.00   53.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.7128   57.0000  120.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0446983000
_diffrn_orient_matrix_UB_12      0.0142500000
_diffrn_orient_matrix_UB_13      -0.0430652000
_diffrn_orient_matrix_UB_21      -0.0479144000
_diffrn_orient_matrix_UB_22      0.0267440000
_diffrn_orient_matrix_UB_23      0.0244330000
_diffrn_orient_matrix_UB_31      0.0908283000
_diffrn_orient_matrix_UB_32      0.0211073000
_diffrn_orient_matrix_UB_33      -0.0017671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10154
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pinkish red'
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0683
_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)+(0.1371P)²+1.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2267
_reflns_number_total             3185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qo00313k2.cif
_cod_data_source_block           170309
_cod_original_formula_sum        'C36 H11 Cl2 F10 N5 O2.50'
_cod_database_code               1554306
_chemical_oxdiff_formula         'C34 H9 Cl2 F10 N5 O2'
_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.
;
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: O0AA(0.25) C1(0.25) H1A(0.25) H1B(0.25) C0AA(0.25) H0AB(0.25)
 H0AA(0.25) C2AA(0.25) H2AB(0.25) H2AA(0.25) C1AA(0.25) H1AA(0.25) H1AB(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C0AA(H0AB,H0AA), C2AA(H2AB,H2AA), C1AA(H1AA,H1AB)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C24(H24), C26(H26), C47(H47)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cl4 Cl 1.24256(17) 0.66899(6) 0.00012(8) 0.0502(4) Uani 1 1 d . . .
O2 O 0.8491(4) 0.60757(13) -0.09196(18) 0.0397(7) Uani 1 1 d . . .
F6 F 0.8799(5) 0.57156(14) 0.35787(19) 0.0632(8) Uani 1 1 d . . .
F12 F 0.2004(4) 0.55488(15) 0.1950(2) 0.0641(8) Uani 1 1 d . . .
F14 F 0.1115(6) 0.44709(16) 0.3043(2) 0.0800(10) Uani 1 1 d . . .
F18 F 0.4081(6) 0.40192(15) 0.4417(2) 0.0874(11) Uani 1 1 d . . .
F23 F 0.7900(6) 0.46438(17) 0.4679(2) 0.0801(10) Uani 1 1 d . . .
N28 N 0.7329(5) 0.63621(17) 0.0531(2) 0.0366(8) Uani 1 1 d . . .
N1 N 0.6218(8) 0.7500 0.1832(3) 0.0392(11) Uani 1 2 d S T P
H1 H 0.6807 0.7500 0.1306 0.047 Uiso 1 2 calc RS T P
C2 C 0.7826(6) 0.5898(2) -0.0068(3) 0.0353(9) Uani 1 1 d . . .
C4 C 0.6996(6) 0.7130(2) -0.1527(3) 0.0370(9) Uani 1 1 d . . .
C6 C 0.8657(6) 0.67837(19) -0.1021(3) 0.0353(9) Uani 1 1 d . . .
C10 C 0.6757(6) 0.5943(2) 0.1273(3) 0.0369(9) Uani 1 1 d . . .
C17 C 1.0387(6) 0.7137(2) -0.0594(3) 0.0388(9) Uani 1 1 d . . .
C24 C 0.7665(6) 0.5178(2) 0.0201(3) 0.0363(9) Uani 1 1 d . . .
H24 H 0.7946 0.4774 -0.0147 0.044 Uiso 1 1 calc R . .
C26 C 0.7026(6) 0.5210(2) 0.1056(3) 0.0387(9) Uani 1 1 d . . .
H26 H 0.6792 0.4826 0.1448 0.046 Uiso 1 1 calc R . .
C33 C 0.6004(7) 0.6204(2) 0.2054(3) 0.0393(9) Uani 1 1 d . . .
C36 C 0.5236(7) 0.6743(2) -0.1962(3) 0.0423(10) Uani 1 1 d . . .
C38 C 0.5435(7) 0.5658(2) 0.2738(3) 0.0427(10) Uani 1 1 d . . .
C41 C 0.5685(7) 0.6914(2) 0.2308(3) 0.0410(10) Uani 1 1 d . . .
N44 N 0.3834(7) 0.6434(2) -0.2301(3) 0.0583(11) Uani 1 1 d . . .
C47 C 0.4777(8) 0.7140(2) 0.3093(3) 0.0515(11) Uani 1 1 d . . .
H47 H 0.4250 0.6849 0.3550 0.062 Uiso 1 1 calc R . .
C3 C 0.6878(8) 0.5418(2) 0.3444(3) 0.0488(11) Uani 1 1 d . . .
C9 C 0.3494(8) 0.5338(2) 0.2632(3) 0.0480(11) Uani 1 1 d . . .
C11 C 0.6440(9) 0.4879(2) 0.4009(3) 0.0598(14) Uani 1 1 d . . .
C19 C 0.3007(9) 0.4791(2) 0.3185(3) 0.0558(13) Uani 1 1 d . . .
C21 C 0.4490(10) 0.4564(2) 0.3875(4) 0.0625(15) Uani 1 1 d . . .
O0AA O 0.2111(16) 0.7500 0.4810(6) 0.088(4) Uani 0.5 2 d S T P
C1 C 0.017(3) 0.7500 0.6117(15) 0.095(6) Uani 0.5 2 d S T P
H1A H 0.0000 0.7921 0.6498 0.114 Uiso 0.25 1 calc R . .
H1B H 0.0000 0.7079 0.6498 0.114 Uiso 0.25 1 calc R . .
C0AA C 0.207(3) 0.7500 0.5738(9) 0.082(5) Uani 0.5 2 d S T P
H0AB H 0.2866 0.7914 0.5986 0.098 Uiso 0.25 1 calc R . .
H0AA H 0.2866 0.7086 0.5986 0.098 Uiso 0.25 1 calc R . .
C2AA C -0.137(4) 0.7500 0.5195(11) 0.096(6) Uani 0.5 2 d S T P
H2AB H -0.2279 0.7080 0.5154 0.115 Uiso 0.25 1 calc R . .
H2AA H -0.2279 0.7920 0.5154 0.115 Uiso 0.25 1 calc R . .
C1AA C -0.004(3) 0.7500 0.4509(16) 0.099(6) Uani 0.5 2 d S T P
H1AA H -0.0358 0.7915 0.4112 0.119 Uiso 0.25 1 calc R . .
H1AB H -0.0358 0.7085 0.4112 0.119 Uiso 0.25 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
C6 O2 C2 111.9(3) . .
C2 N28 C10 102.2(3) . .
C41 N1 H1 125.3 4_575 .
C41 N1 H1 125.3 . .
C41 N1 C41 109.4(4) 4_575 .
O2 C2 C24 120.8(3) . .
N28 C2 O2 122.6(3) . .
N28 C2 C24 116.6(3) . .
C4 C4 C36 121.3(2) 4_575 .
C6 C4 C4 118.6(2) . 4_575
C6 C4 C36 119.9(4) . .
O2 C6 C4 117.9(4) . .
O2 C6 C17 120.4(4) . .
C17 C6 C4 121.7(4) . .
N28 C10 C26 110.0(3) . .
C33 C10 N28 123.6(4) . .
C33 C10 C26 126.4(4) . .
C6 C17 Cl4 120.2(3) . .
C6 C17 C17 119.4(2) . 4_575
C17 C17 Cl4 120.19(14) 4_575 .
C2 C24 H24 128.1 . .
C26 C24 C2 103.8(3) . .
C26 C24 H24 128.1 . .
C10 C26 H26 126.3 . .
C24 C26 C10 107.3(3) . .
C24 C26 H26 126.3 . .
C10 C33 C38 114.4(3) . .
C10 C33 C41 129.3(4) . .
C41 C33 C38 116.3(3) . .
N44 C36 C4 179.5(5) . .
C3 C38 C33 121.8(4) . .
C9 C38 C33 120.9(4) . .
C9 C38 C3 117.0(4) . .
N1 C41 C33 126.9(4) . .
N1 C41 C47 107.2(4) . .
C47 C41 C33 125.9(4) . .
C41 C47 H47 125.9 . .
C47 C47 C41 108.1(2) 4_575 .
C47 C47 H47 125.9 4_575 .
F6 C3 C38 119.3(4) . .
F6 C3 C11 118.5(4) . .
C11 C3 C38 122.2(5) . .
F12 C9 C38 120.0(4) . .
F12 C9 C19 117.8(4) . .
C38 C9 C19 122.2(5) . .
F23 C11 C3 120.9(5) . .
F23 C11 C21 119.8(5) . .
C3 C11 C21 119.3(5) . .
F14 C19 C9 120.9(5) . .
F14 C19 C21 120.1(4) . .
C21 C19 C9 118.9(5) . .
F18 C21 C11 119.2(5) . .
F18 C21 C19 120.5(5) . .
C19 C21 C11 120.3(4) . .
C0AA O0AA C1AA 100.7(14) . .
H1A C1 H1B 109.6 . .
C0AA C1 H1A 111.9 . .
C0AA C1 H1B 111.9 . .
C0AA C1 C2AA 99.3(17) . .
C2AA C1 H1A 111.9 . .
C2AA C1 H1B 111.9 . .
O0AA C0AA C1 120.6(17) . .
O0AA C0AA H0AB 107.2 . .
O0AA C0AA H0AA 107.2 . .
C1 C0AA H0AB 107.2 . .
C1 C0AA H0AA 107.2 . .
H0AB C0AA H0AA 106.8 . .
C1 C2AA H2AB 111.1 . .
C1 C2AA H2AA 111.1 . .
H2AB C2AA H2AA 109.1 . .
C1AA C2AA C1 103.3(19) . .
C1AA C2AA H2AB 111.1 . .
C1AA C2AA H2AA 111.1 . .
O0AA C1AA H1AA 108.2 . .
O0AA C1AA H1AB 108.2 . .
C2AA C1AA O0AA 116.2(18) . .
C2AA C1AA H1AA 108.2 . .
C2AA C1AA H1AB 108.2 . .
H1AA C1AA H1AB 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl4 C17 1.709(4) .
O2 C2 1.382(4) .
O2 C6 1.373(4) .
F6 C3 1.346(5) .
F12 C9 1.353(6) .
F14 C19 1.348(6) .
F18 C21 1.348(5) .
F23 C11 1.344(6) .
N28 C2 1.303(5) .
N28 C10 1.417(5) .
N1 H1 0.8800 .
N1 C41 1.379(5) 4_575
N1 C41 1.379(5) .
C2 C24 1.445(5) .
C4 C4 1.422(8) 4_575
C4 C6 1.388(6) .
C4 C36 1.432(6) .
C6 C17 1.381(6) .
C10 C26 1.455(5) .
C10 C33 1.364(5) .
C17 C17 1.394(8) 4_575
C24 H24 0.9500 .
C24 C26 1.339(5) .
C26 H26 0.9500 .
C33 C38 1.510(5) .
C33 C41 1.433(6) .
C36 N44 1.137(6) .
C38 C3 1.375(6) .
C38 C9 1.374(6) .
C41 C47 1.393(6) .
C47 C47 1.385(9) 4_575
C47 H47 0.9500 .
C3 C11 1.364(6) .
C9 C19 1.375(6) .
C11 C21 1.376(8) .
C19 C21 1.366(8) .
O0AA C0AA 1.339(16) .
O0AA C1AA 1.392(18) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C0AA 1.38(2) .
C1 C2AA 1.57(3) .
C0AA H0AB 0.9900 .
C0AA H0AA 0.9900 .
C2AA H2AB 0.9900 .
C2AA H2AA 0.9900 .
C2AA C1AA 1.37(3) .
C1AA H1AA 0.9900 .
C1AA H1AB 0.9900 .
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
O2 C2 C24 C26 178.8(3) . .
O2 C6 C17 Cl4 4.4(5) . .
O2 C6 C17 C17 -170.9(2) . 4_575
F6 C3 C11 F23 -0.7(6) . .
F6 C3 C11 C21 -179.4(4) . .
F12 C9 C19 F14 0.7(6) . .
F12 C9 C19 C21 179.5(4) . .
F14 C19 C21 F18 0.2(7) . .
F14 C19 C21 C11 178.5(4) . .
F23 C11 C21 F18 -0.5(7) . .
F23 C11 C21 C19 -178.9(4) . .
N28 C2 C24 C26 -0.7(5) . .
N28 C10 C26 C24 -2.1(5) . .
N28 C10 C33 C38 178.2(4) . .
N28 C10 C33 C41 -1.8(7) . .
N1 C41 C47 C47 -0.4(4) . 4_575
C2 O2 C6 C4 -98.4(4) . .
C2 O2 C6 C17 78.7(4) . .
C2 N28 C10 C26 1.5(4) . .
C2 N28 C10 C33 -176.4(4) . .
C2 C24 C26 C10 1.6(4) . .
C4 C4 C6 O2 171.0(2) 4_575 .
C4 C4 C6 C17 -6.0(4) 4_575 .
C4 C6 C17 Cl4 -178.6(3) . .
C4 C6 C17 C17 6.1(4) . 4_575
C6 O2 C2 N28 3.1(5) . .
C6 O2 C2 C24 -176.4(3) . .
C10 N28 C2 O2 179.9(3) . .
C10 N28 C2 C24 -0.6(4) . .
C10 C33 C38 C3 90.1(5) . .
C10 C33 C38 C9 -84.4(5) . .
C10 C33 C41 N1 -4.7(8) . .
C10 C33 C41 C47 175.6(5) . .
C26 C10 C33 C38 0.5(6) . .
C26 C10 C33 C41 -179.5(4) . .
C33 C10 C26 C24 175.9(4) . .
C33 C38 C3 F6 5.5(6) . .
C33 C38 C3 C11 -173.6(4) . .
C33 C38 C9 F12 -5.1(6) . .
C33 C38 C9 C19 173.2(4) . .
C33 C41 C47 C47 179.3(4) . 4_575
C36 C4 C6 O2 -3.1(5) . .
C36 C4 C6 C17 179.8(3) . .
C38 C33 C41 N1 175.3(4) . .
C38 C33 C41 C47 -4.4(7) . .
C38 C3 C11 F23 178.4(4) . .
C38 C3 C11 C21 -0.3(7) . .
C38 C9 C19 F14 -177.6(4) . .
C38 C9 C19 C21 1.2(7) . .
C41 N1 C41 C33 -179.1(3) 4_575 .
C41 N1 C41 C47 0.7(6) 4_575 .
C41 C33 C38 C3 -89.9(5) . .
C41 C33 C38 C9 95.6(5) . .
C3 C38 C9 F12 -179.9(4) . .
C3 C38 C9 C19 -1.6(6) . .
C3 C11 C21 F18 178.2(4) . .
C3 C11 C21 C19 -0.2(7) . .
C9 C38 C3 F6 -179.7(4) . .
C9 C38 C3 C11 1.2(6) . .
C9 C19 C21 F18 -178.6(4) . .
C9 C19 C21 C11 -0.2(7) . .
C1 C2AA C1AA O0AA 0.000(6) . .
C0AA O0AA C1AA C2AA 0.000(6) . .
C0AA C1 C2AA C1AA 0.000(6) . .
C2AA C1 C0AA O0AA 0.000(6) . .
C1AA O0AA C0AA C1 0.000(6) . .
