#------------------------------------------------------------------------------
#$Date: 2020-06-05 11:49:43 +0200 (vie 05 de jun de 2020) $
#$Revision: 252702 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/63/7126380.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_7126380
loop_
_publ_author_name
'O'Malley, Ciarán'
'Erxleben, Andrea'
'Kellehan, Seamus'
'McArdle, Patrick'
_publ_section_title
;
 Unprecedented morphology control of gas phase cocrystal growth using
 multi zone heating and tailor made additives.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5657
_journal_page_last               5660
_journal_paper_doi               10.1039/d0cc01067g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C64 H44 F8 N4 O14'
_chemical_formula_weight         1245.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-12 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.626(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.197(5)
_cell_length_b                   3.7093(4)
_cell_length_c                   26.924(4)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      21.3050
_cell_measurement_theta_min      4.0890
_cell_volume                     2707.3(7)
_computing_cell_refinement       'crysalispro 1.171.40.14e (rigaku od, 2018)'
_computing_data_collection       'crysalispro 1.171.40.14e (rigaku od, 2018)'
_computing_data_reduction        'crysalispro 1.171.40.14e (rigaku od, 2018)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'xcalibur, sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2222
_diffrn_reflns_av_unetI/netI     0.2805
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6515
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_min         3.495
_diffrn_source                   'fine-focus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
crysalispro 1.171.40.14e (rigaku oxford diffraction, 2018) 
empirical absorption correction using spherical harmonics, 
 implemented in scale3 abspack scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.2978
_refine_ls_R_factor_gt           0.1678
_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)+41.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3146
_refine_ls_wR_factor_ref         0.3715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2742
_reflns_number_total             6515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01067g5.cif
_cod_data_source_block           dif_ina_s1
_cod_depositor_comments
'Adding full bibliography for 7126379--7126382.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126380
_shelx_shelxl_version_number     2018/3
_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   0.940
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.1419(5) -0.705(4) -0.1059(4) 0.029(3) Uani 0.494(12) 1 d . . P A 1
F1A F -0.0982(5) -0.256(4) -0.2592(5) 0.036(3) Uani 0.506(12) 1 d . . P A 2
F3 F -0.1704(3) 0.112(2) 0.1290(3) 0.029(2) Uani 0.843(12) 1 d . . P B 3
F3A F -0.2006(14) -0.335(8) -0.0338(13) 0.018(6) Uani 0.157(12) 1 d . . P B 4
F2 F 0.0218(3) -0.610(2) -0.1384(3) 0.050(2) Uani 1 1 d . . . . .
O1 O -0.2807(3) -0.029(2) -0.1094(3) 0.0274(17) Uani 1 1 d . . . . .
H1 H -0.302428 0.050471 -0.093096 0.041 Uiso 1 1 d R U . . .
O2 O -0.3418(3) -0.034(2) -0.1701(3) 0.0304(18) Uani 1 1 d . . . . .
O3 O -0.3244(3) -0.276(2) -0.2575(3) 0.0275(17) Uani 1 1 d . . . . .
H3 H -0.341172 -0.192068 -0.236272 0.041 Uiso 1 1 d R U . . .
C1 C -0.2621(4) -0.242(3) -0.1883(3) 0.0163(16) Uani 1 1 d . . . . .
C2 C -0.2778(4) -0.333(2) -0.2378(4) 0.0162(16) Uani 1 1 d . . . . .
C3 C -0.2442(4) -0.479(3) -0.2679(4) 0.0175(17) Uani 1 1 d . . . . .
H3A H -0.254455 -0.541690 -0.300543 0.021 Uiso 1 1 calc R U . . .
C4 C -0.1955(4) -0.535(2) -0.2502(3) 0.0152(16) Uani 1 1 d . . . . .
H4 H -0.173490 -0.639709 -0.270671 0.018 Uiso 1 1 calc R U . . .
C5 C -0.1796(4) -0.434(3) -0.2020(4) 0.0164(16) Uani 1 1 d . . . . .
C6 C -0.2129(4) -0.304(2) -0.1714(4) 0.0156(16) Uani 1 1 d . . . . .
H6 H -0.202640 -0.254025 -0.138308 0.019 Uiso 1 1 calc R U . . .
C7 C -0.1256(4) -0.484(3) -0.1850(4) 0.0181(16) Uani 1 1 d . . . . .
C8 C -0.0892(4) -0.391(3) -0.2139(4) 0.028(2) Uani 1 1 d . . . . .
H8 H -0.098342 -0.289469 -0.244832 0.033 Uiso 0.5 1 calc R U P A 1
C9 C -0.0396(5) -0.435(3) -0.2010(5) 0.034(2) Uani 1 1 d . . . . .
H9A H -0.015957 -0.384924 -0.223163 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0265(5) -0.561(3) -0.1520(5) 0.035(2) Uani 1 1 d . . . . .
C11 C -0.0616(4) -0.656(3) -0.1213(5) 0.0273(19) Uani 1 1 d . . . . .
H11 H -0.052813 -0.748837 -0.089746 0.033 Uiso 1 1 calc R U . . .
C12 C -0.1103(4) -0.611(3) -0.1377(4) 0.0201(17) Uani 1 1 d . . . . .
H12 H -0.134251 -0.668733 -0.116165 0.024 Uiso 0.5 1 calc R U P A 2
C13 C -0.2984(4) -0.094(2) -0.1553(4) 0.0155(16) Uani 1 1 d . . . . .
F4 F -0.0416(3) 0.016(2) 0.0269(3) 0.057(2) Uani 1 1 d . . . . .
O4 O -0.3513(3) 0.210(2) -0.0571(2) 0.0250(17) Uani 1 1 d . . . . .
H4A H -0.376300 0.266761 -0.074395 0.038 Uiso 1 1 d R U . . .
O5 O -0.4107(3) 0.064(2) -0.0091(2) 0.0232(15) Uani 1 1 d . . . . .
O6 O -0.3924(3) -0.219(2) 0.0741(3) 0.0230(16) Uani 1 1 d . . . . .
H6A H -0.407869 -0.137637 0.049234 0.035 Uiso 1 1 d R U . . .
C14 C -0.3281(4) -0.040(2) 0.0224(3) 0.0132(15) Uani 1 1 d . . . . .
C15 C -0.3440(4) -0.191(3) 0.0669(3) 0.0156(17) Uani 1 1 d . . . . .
C16 C -0.3088(4) -0.306(3) 0.1042(4) 0.0175(18) Uani 1 1 d . . . . .
H16 H -0.319036 -0.400384 0.133650 0.021 Uiso 1 1 calc R U . . .
C17 C -0.2587(4) -0.283(3) 0.0977(3) 0.0155(17) Uani 1 1 d . . . . .
H17 H -0.235737 -0.363262 0.122679 0.019 Uiso 1 1 calc R U . . .
C18 C -0.2425(4) -0.138(3) 0.0537(3) 0.0156(16) Uani 1 1 d . . . . .
C19 C -0.2782(4) -0.018(2) 0.0164(3) 0.0145(16) Uani 1 1 d . . . . .
H19 H -0.267847 0.078768 -0.012854 0.017 Uiso 1 1 calc R U . . .
C20 C -0.1895(4) -0.103(3) 0.0470(4) 0.0189(16) Uani 1 1 d . . . . .
C21 C -0.1555(4) 0.023(3) 0.0846(4) 0.0219(19) Uani 1 1 d . . . . .
H21 H -0.167071 0.086075 0.115018 0.026 Uiso 0.2 1 calc R U P B 4
C22 C -0.1054(4) 0.060(3) 0.0793(5) 0.030(2) Uani 1 1 d . . . . .
H22 H -0.083488 0.138330 0.105427 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0897(4) -0.027(3) 0.0331(4) 0.029(2) Uani 1 1 d . . . . .
C24 C -0.1214(4) -0.155(3) -0.0055(5) 0.031(2) Uani 1 1 d . . . . .
H24 H -0.110165 -0.215912 -0.036066 0.037 Uiso 1 1 calc R U . . .
C25 C -0.1704(4) -0.188(3) 0.0031(4) 0.0204(18) Uani 1 1 d . . . . .
H25 H -0.192000 -0.273764 -0.022736 0.024 Uiso 0.8 1 calc R U P B 3
C26 C -0.3660(4) 0.083(3) -0.0173(3) 0.0160(17) Uani 1 1 d . . . . .
O7 O -0.4276(3) 0.416(2) 0.2365(3) 0.0243(16) Uani 1 1 d . . . . .
N1 N -0.5679(3) 0.556(2) 0.1095(3) 0.0216(17) Uani 1 1 d . . . . .
N2 N -0.3969(3) 0.132(2) 0.1713(3) 0.0196(18) Uani 1 1 d . . . . .
H2A H -0.370021 0.085239 0.189090 0.024 Uiso 1 1 d R U . . .
H2B H -0.400351 0.066329 0.140560 0.024 Uiso 1 1 d R U . . .
C27 C -0.5282(4) 0.470(3) 0.0845(4) 0.023(2) Uani 1 1 d . . . . .
H27 H -0.531019 0.472539 0.049883 0.028 Uiso 1 1 calc R U . . .
C28 C -0.4829(4) 0.378(3) 0.1101(4) 0.022(2) Uani 1 1 d . . . . .
H28 H -0.455877 0.316170 0.092787 0.026 Uiso 1 1 calc R U . . .
C29 C -0.4795(4) 0.381(2) 0.1611(3) 0.0153(16) Uani 1 1 d . . . . .
C30 C -0.5204(4) 0.469(3) 0.1870(4) 0.0188(18) Uani 1 1 d . . . . .
H30 H -0.518526 0.467568 0.221619 0.023 Uiso 1 1 calc R U . . .
C31 C -0.5642(4) 0.560(3) 0.1591(4) 0.0213(19) Uani 1 1 d . . . . .
H31 H -0.591543 0.624339 0.175631 0.026 Uiso 1 1 calc R U . . .
C32 C -0.4321(4) 0.315(3) 0.1936(4) 0.0171(17) Uani 1 1 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'
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
_geom_angle_publ_flag
C13 O1 H1 110.2 . . ?
C2 O3 H3 110.1 . . ?
C6 C1 C2 118.7(9) . . ?
C6 C1 C13 122.0(9) . . ?
C2 C1 C13 119.3(10) . . ?
O3 C2 C3 118.4(9) . . ?
O3 C2 C1 122.6(9) . . ?
C3 C2 C1 119.0(10) . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.4(10) . . ?
C6 C5 C7 122.4(9) . . ?
C4 C5 C7 118.2(8) . . ?
C5 C6 C1 121.8(9) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C12 115.8(11) . . ?
C8 C7 C5 122.2(10) . . ?
C12 C7 C5 121.9(9) . . ?
F1A C8 C7 122.4(12) . . ?
F1A C8 C9 112.5(11) . . ?
C7 C8 C9 125.0(11) . . ?
C7 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C8 C9 C10 116.2(11) . . ?
C8 C9 H9A 121.9 . . ?
C10 C9 H9A 121.9 . . ?
F2 C10 C11 121.1(12) . . ?
F2 C10 C9 117.7(11) . . ?
C11 C10 C9 121.0(12) . . ?
C10 C11 C12 118.7(11) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
F1 C12 C11 115.1(11) . . ?
F1 C12 C7 121.8(11) . . ?
C11 C12 C7 123.0(11) . . ?
C11 C12 H12 118.5 . . ?
C7 C12 H12 118.5 . . ?
O2 C13 O1 122.8(9) . . ?
O2 C13 C1 122.4(9) . . ?
O1 C13 C1 114.8(9) . . ?
C26 O4 H4A 105.9 . . ?
C15 O6 H6A 107.3 . . ?
C19 C14 C15 119.3(9) . . ?
C19 C14 C26 121.7(8) . . ?
C15 C14 C26 119.0(9) . . ?
O6 C15 C16 119.5(9) . . ?
O6 C15 C14 121.2(9) . . ?
C16 C15 C14 119.3(9) . . ?
C17 C16 C15 120.8(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.5(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 118.4(10) . . ?
C17 C18 C20 120.9(9) . . ?
C19 C18 C20 120.7(9) . . ?
C14 C19 C18 121.6(9) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C25 C20 C21 115.4(10) . . ?
C25 C20 C18 122.0(10) . . ?
C21 C20 C18 122.6(9) . . ?
F3 C21 C22 116.0(10) . . ?
F3 C21 C20 120.2(10) . . ?
C22 C21 C20 123.8(10) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C22 C21 116.5(11) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
F4 C23 C24 120.3(10) . . ?
F4 C23 C22 117.3(11) . . ?
C24 C23 C22 122.4(11) . . ?
C25 C24 C23 117.4(11) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
F3A C25 C20 118.7(18) . . ?
F3A C25 C24 116.7(18) . . ?
C20 C25 C24 124.5(11) . . ?
C20 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
O5 C26 O4 123.2(9) . . ?
O5 C26 C14 118.5(8) . . ?
O4 C26 C14 118.3(9) . . ?
C31 N1 C27 120.0(9) . . ?
C32 N2 H2A 117.0 . . ?
C32 N2 H2B 123.0 . . ?
H2A N2 H2B 120.0 . . ?
N1 C27 C28 121.2(9) . . ?
N1 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.4(10) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.6(10) . . ?
C28 C29 C32 124.2(9) . . ?
C30 C29 C32 115.1(9) . . ?
C31 C30 C29 117.8(9) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
N1 C31 C30 122.0(10) . . ?
N1 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
O7 C32 N2 124.0(10) . . ?
O7 C32 C29 120.9(9) . . ?
N2 C32 C29 115.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C12 1.309(16) . ?
F1A C8 1.323(16) . ?
F3 C21 1.334(12) . ?
F3A C25 1.35(4) . ?
F2 C10 1.345(14) . ?
O1 C13 1.311(12) . ?
O1 H1 0.8191 . ?
O2 C13 1.234(13) . ?
O3 C2 1.349(12) . ?
O3 H3 0.8220 . ?
C1 C6 1.396(14) . ?
C1 C2 1.407(13) . ?
C1 C13 1.488(13) . ?
C2 C3 1.379(13) . ?
C3 C4 1.388(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(13) . ?
C5 C7 1.514(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(14) . ?
C7 C12 1.391(14) . ?
C8 C9 1.375(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(17) . ?
C9 H9A 0.9300 . ?
C10 C11 1.361(16) . ?
C11 C12 1.373(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
F4 C23 1.341(13) . ?
O4 C26 1.264(11) . ?
O4 H4A 0.8200 . ?
O5 C26 1.256(12) . ?
O6 C15 1.350(12) . ?
O6 H6A 0.8199 . ?
C14 C19 1.384(14) . ?
C14 C15 1.420(13) . ?
C14 C26 1.495(14) . ?
C15 C16 1.396(13) . ?
C16 C17 1.391(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(13) . ?
C18 C20 1.472(14) . ?
C19 H19 0.9300 . ?
C20 C25 1.365(14) . ?
C20 C21 1.397(15) . ?
C21 C22 1.389(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(16) . ?
C24 C25 1.376(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O7 C32 1.211(11) . ?
N1 C31 1.331(12) . ?
N1 C27 1.354(13) . ?
N2 C32 1.353(13) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8599 . ?
C27 C28 1.405(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(13) . ?
C29 C32 1.517(14) . ?
C30 C31 1.397(15) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O3 -178.7(9) . . . . ?
C13 C1 C2 O3 3.3(14) . . . . ?
C6 C1 C2 C3 -0.2(14) . . . . ?
C13 C1 C2 C3 -178.2(9) . . . . ?
O3 C2 C3 C4 178.2(9) . . . . ?
C1 C2 C3 C4 -0.4(14) . . . . ?
C2 C3 C4 C5 -1.7(14) . . . . ?
C3 C4 C5 C6 4.3(14) . . . . ?
C3 C4 C5 C7 -177.2(9) . . . . ?
C4 C5 C6 C1 -5.0(15) . . . . ?
C7 C5 C6 C1 176.6(9) . . . . ?
C2 C1 C6 C5 2.9(14) . . . . ?
C13 C1 C6 C5 -179.1(9) . . . . ?
C6 C5 C7 C8 -137.3(11) . . . . ?
C4 C5 C7 C8 44.2(14) . . . . ?
C6 C5 C7 C12 39.5(14) . . . . ?
C4 C5 C7 C12 -139.0(10) . . . . ?
C12 C7 C8 F1A -178.0(12) . . . . ?
C5 C7 C8 F1A -1.1(18) . . . . ?
C12 C7 C8 C9 4.3(16) . . . . ?
C5 C7 C8 C9 -178.7(10) . . . . ?
F1A C8 C9 C10 176.9(11) . . . . ?
C7 C8 C9 C10 -5.2(18) . . . . ?
C8 C9 C10 F2 179.5(10) . . . . ?
C8 C9 C10 C11 4.4(17) . . . . ?
F2 C10 C11 C12 -177.9(10) . . . . ?
C9 C10 C11 C12 -3.0(17) . . . . ?
C10 C11 C12 F1 -179.5(11) . . . . ?
C10 C11 C12 C7 2.0(16) . . . . ?
C8 C7 C12 F1 179.1(11) . . . . ?
C5 C7 C12 F1 2.1(16) . . . . ?
C8 C7 C12 C11 -2.6(15) . . . . ?
C5 C7 C12 C11 -179.5(9) . . . . ?
C6 C1 C13 O2 178.9(9) . . . . ?
C2 C1 C13 O2 -3.1(14) . . . . ?
C6 C1 C13 O1 -0.3(13) . . . . ?
C2 C1 C13 O1 177.6(9) . . . . ?
C19 C14 C15 O6 -179.6(9) . . . . ?
C26 C14 C15 O6 -0.8(14) . . . . ?
C19 C14 C15 C16 1.2(14) . . . . ?
C26 C14 C15 C16 179.9(9) . . . . ?
O6 C15 C16 C17 179.5(9) . . . . ?
C14 C15 C16 C17 -1.3(15) . . . . ?
C15 C16 C17 C18 0.7(15) . . . . ?
C16 C17 C18 C19 0.0(14) . . . . ?
C16 C17 C18 C20 178.4(9) . . . . ?
C15 C14 C19 C18 -0.5(14) . . . . ?
C26 C14 C19 C18 -179.2(9) . . . . ?
C17 C18 C19 C14 -0.1(14) . . . . ?
C20 C18 C19 C14 -178.5(9) . . . . ?
C17 C18 C20 C25 137.7(10) . . . . ?
C19 C18 C20 C25 -43.9(14) . . . . ?
C17 C18 C20 C21 -43.4(14) . . . . ?
C19 C18 C20 C21 135.0(10) . . . . ?
C25 C20 C21 F3 -179.9(9) . . . . ?
C18 C20 C21 F3 1.1(16) . . . . ?
C25 C20 C21 C22 -0.7(16) . . . . ?
C18 C20 C21 C22 -179.7(10) . . . . ?
F3 C21 C22 C23 -179.0(10) . . . . ?
C20 C21 C22 C23 1.9(17) . . . . ?
C21 C22 C23 F4 178.5(10) . . . . ?
C21 C22 C23 C24 -2.2(18) . . . . ?
F4 C23 C24 C25 -179.3(10) . . . . ?
C22 C23 C24 C25 1.3(17) . . . . ?
C21 C20 C25 F3A 175.6(18) . . . . ?
C18 C20 C25 F3A -5(2) . . . . ?
C21 C20 C25 C24 -0.3(16) . . . . ?
C18 C20 C25 C24 178.8(10) . . . . ?
C23 C24 C25 F3A -176.0(18) . . . . ?
C23 C24 C25 C20 0.0(17) . . . . ?
C19 C14 C26 O5 -178.1(9) . . . . ?
C15 C14 C26 O5 3.2(13) . . . . ?
C19 C14 C26 O4 0.0(14) . . . . ?
C15 C14 C26 O4 -178.7(9) . . . . ?
C31 N1 C27 C28 1.1(16) . . . . ?
N1 C27 C28 C29 -0.8(16) . . . . ?
C27 C28 C29 C30 0.9(15) . . . . ?
C27 C28 C29 C32 -175.2(9) . . . . ?
C28 C29 C30 C31 -1.1(15) . . . . ?
C32 C29 C30 C31 175.2(9) . . . . ?
C27 N1 C31 C30 -1.4(16) . . . . ?
C29 C30 C31 N1 1.4(15) . . . . ?
C28 C29 C32 O7 159.2(10) . . . . ?
C30 C29 C32 O7 -17.0(14) . . . . ?
C28 C29 C32 N2 -22.1(14) . . . . ?
C30 C29 C32 N2 161.7(9) . . . . ?
