#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:31:31 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128626.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_7128626
loop_
_publ_author_name
'Romero-Nieto, Carlos'
'de Cózar, A'
'Regulska, Elzbieta'
'Mullenix, John B.'
'Rominger, Frank'
'Hindenberg, Philip'
_publ_section_title
;
 Controlling the molecular arrangement of racemates through weak
 interactions: the synergy between π-interactions and halogen bonds.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7366
_journal_page_last               7369
_journal_paper_doi               10.1039/d1cc01700d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C30 H14 F6 I3 N O P'
_chemical_formula_weight         930.09
_chemical_name_common            'co-crystal 2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.4474(9)
_cell_angle_beta                 97.4134(10)
_cell_angle_gamma                105.2813(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9001(6)
_cell_length_b                   13.1997(9)
_cell_length_c                   13.3554(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.41
_cell_volume                     1468.30(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.262
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    3.312
_exptl_absorpt_correction_T_max  0.7679
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       plank
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²+0.8504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7480
_reflns_number_total             8898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01700d3.cif
_cod_data_source_block           crn35
_cod_depositor_comments
'Adding full bibliography for 7128626--7128628.cif.'
_cod_database_code               7128626
_shelx_shelxl_version_number     2017/1
_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   0.569
_shelx_estimated_absorpt_t_max   0.729
loop_
_space_group_symop_operation_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_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
P1 P 0.69213(7) 0.49414(4) 0.72366(4) 0.02702(11) Uani 1 1 d . . . . .
O1 O 0.6520(2) 0.58987(14) 0.77580(13) 0.0421(4) Uani 1 1 d . . . . .
C11 C 0.5375(2) 0.37074(18) 0.70139(17) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.4868(3) 0.3390(2) 0.7880(2) 0.0456(6) Uani 1 1 d . . . . .
H12 H 0.539951 0.379850 0.854495 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3586(3) 0.2478(3) 0.7799(2) 0.0544(8) Uani 1 1 d . . . . .
H13 H 0.324721 0.227648 0.840267 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2833(3) 0.1886(2) 0.6854(2) 0.0456(6) Uani 1 1 d . . . . .
H14 H 0.196879 0.126560 0.680334 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3308(2) 0.21709(18) 0.59358(19) 0.0323(5) Uani 1 1 d . . . . .
C16 C 0.2507(3) 0.15338(18) 0.4961(2) 0.0360(5) Uani 1 1 d . . . . .
H16 H 0.164540 0.091464 0.491838 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2964(3) 0.18018(19) 0.4088(2) 0.0398(6) Uani 1 1 d . . . . .
H17 H 0.242023 0.137037 0.343492 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4239(3) 0.27159(18) 0.41440(18) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.453315 0.288928 0.352015 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5080(2) 0.33720(15) 0.50702(16) 0.0238(4) Uani 1 1 d . . . . .
C20 C 0.4614(2) 0.31017(16) 0.60085(17) 0.0254(4) Uani 1 1 d . . . . .
C21 C 0.7327(2) 0.50285(15) 0.59692(16) 0.0240(4) Uani 1 1 d . . . . .
C22 C 0.6423(2) 0.43108(15) 0.50642(16) 0.0227(4) Uani 1 1 d . . . . .
C23 C 0.6887(3) 0.45441(18) 0.41370(17) 0.0305(4) Uani 1 1 d . . . . .
H23 H 0.632846 0.409161 0.349615 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8146(3) 0.54229(19) 0.41521(18) 0.0337(5) Uani 1 1 d . . . . .
H24 H 0.841932 0.555120 0.351029 0.040 Uiso 1 1 calc R U . . .
N25 N 0.9004(2) 0.61049(15) 0.50111(16) 0.0347(4) Uani 1 1 d . . . . .
C26 C 0.8581(3) 0.58938(17) 0.58915(18) 0.0318(5) Uani 1 1 d . . . . .
H26 H 0.917474 0.636585 0.651440 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8662(3) 0.47718(17) 0.79526(16) 0.0283(4) Uani 1 1 d . . . . .
C32 C 0.9790(3) 0.5681(2) 0.8563(2) 0.0451(6) Uani 1 1 d . . . . .
H32 H 0.958905 0.635889 0.862588 0.054 Uiso 1 1 calc R U . . .
C33 C 1.1193(4) 0.5608(3) 0.9076(2) 0.0604(8) Uani 1 1 d . . . . .
H33 H 1.195388 0.623216 0.948982 0.073 Uiso 1 1 calc R U . . .
C34 C 1.1486(3) 0.4624(3) 0.8986(2) 0.0575(8) Uani 1 1 d . . . . .
H34 H 1.245591 0.457334 0.933280 0.069 Uiso 1 1 calc R U . . .
C35 C 1.0372(3) 0.3711(2) 0.8392(2) 0.0484(6) Uani 1 1 d . . . . .
H35 H 1.057342 0.303378 0.834026 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8967(3) 0.37832(19) 0.78753(18) 0.0351(5) Uani 1 1 d . . . . .
H36 H 0.820635 0.315607 0.746609 0.042 Uiso 1 1 calc R U . . .
I1 I 1.11919(2) 0.88081(2) 0.78413(2) 0.04393(5) Uani 1 1 d . . . . .
C41 C 1.0473(2) 0.95093(18) 0.91296(17) 0.0314(5) Uani 1 1 d . . . . .
C42 C 1.0201(3) 1.04956(19) 0.91820(18) 0.0343(5) Uani 1 1 d . . . . .
C43 C 0.9736(3) 1.09830(18) 1.00390(18) 0.0337(5) Uani 1 1 d . . . . .
F42 F 1.0361(2) 1.10020(12) 0.83921(12) 0.0510(4) Uani 1 1 d . . . . .
F43 F 0.9476(2) 1.19349(12) 1.00421(12) 0.0511(4) Uani 1 1 d . . . . .
I2 I 0.58364(2) 0.76512(2) 0.89173(2) 0.03708(4) Uani 1 1 d . . . . .
C44 C 0.5346(3) 0.90521(18) 0.95791(17) 0.0323(5) Uani 1 1 d . . . . .
C45 C 0.5876(3) 0.99951(19) 0.92340(17) 0.0330(5) Uani 1 1 d . . . . .
C46 C 0.5543(3) 1.09195(18) 0.96425(18) 0.0333(5) Uani 1 1 d . . . . .
F45 F 0.67467(17) 1.00183(12) 0.84812(11) 0.0429(3) Uani 1 1 d . . . . .
F46 F 0.61050(18) 1.18083(12) 0.92764(12) 0.0466(4) Uani 1 1 d . . . . .
I3 I 0.83868(2) 1.20984(2) 0.49915(2) 0.02557(4) Uani 1 1 d . . . . .
C47 C 0.6364(2) 1.08404(15) 0.49929(16) 0.0237(4) Uani 1 1 d . . . . .
C48 C 0.5938(3) 1.06029(17) 0.59065(17) 0.0307(5) Uani 1 1 d . . . . .
C49 C 0.4606(3) 0.97818(18) 0.59068(16) 0.0302(4) Uani 1 1 d . . . . .
F48 F 0.68248(19) 1.11741(14) 0.68113(11) 0.0602(5) Uani 1 1 d . . . . .
F49 F 0.4265(2) 0.95845(14) 0.68180(11) 0.0633(5) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 P1 C11 114.67(11) . . ?
O1 P1 C21 113.02(10) . . ?
C11 P1 C21 102.97(10) . . ?
O1 P1 C31 111.32(10) . . ?
C11 P1 C31 108.04(10) . . ?
C21 P1 C31 106.16(10) . . ?
C12 C11 C20 120.5(2) . . ?
C12 C11 P1 116.22(19) . . ?
C20 C11 P1 123.14(16) . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 C20 120.3(2) . . ?
C14 C15 C20 119.5(2) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 118.04(19) . . ?
C18 C19 C22 119.31(19) . . ?
C20 C19 C22 122.65(18) . . ?
C11 C20 C15 117.52(19) . . ?
C11 C20 C19 123.92(18) . . ?
C15 C20 C19 118.6(2) . . ?
C26 C21 C22 119.22(19) . . ?
C26 C21 P1 116.94(16) . . ?
C22 C21 P1 123.79(15) . . ?
C21 C22 C23 115.21(18) . . ?
C21 C22 C19 123.06(18) . . ?
C23 C22 C19 121.73(19) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N25 C24 C23 124.2(2) . . ?
N25 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
C26 N25 C24 115.87(19) . . ?
N25 C26 C21 124.9(2) . . ?
N25 C26 H26 117.5 . . ?
C21 C26 H26 117.5 . . ?
C36 C31 C32 119.0(2) . . ?
C36 C31 P1 122.63(17) . . ?
C32 C31 P1 118.29(18) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C42 C41 C43 118.0(2) . 2_777 ?
C42 C41 I1 120.26(17) . . ?
C43 C41 I1 121.78(17) 2_777 . ?
F42 C42 C41 120.5(2) . . ?
F42 C42 C43 118.2(2) . . ?
C41 C42 C43 121.2(2) . . ?
F43 C43 C41 120.6(2) . 2_777 ?
F43 C43 C42 118.5(2) . . ?
C41 C43 C42 120.8(2) 2_777 . ?
C45 C44 C46 116.9(2) . 2_677 ?
C45 C44 I2 120.73(16) . . ?
C46 C44 I2 122.32(17) 2_677 . ?
F45 C45 C46 118.5(2) . . ?
F45 C45 C44 119.7(2) . . ?
C46 C45 C44 121.8(2) . . ?
F46 C46 C45 118.7(2) . . ?
F46 C46 C44 120.1(2) . 2_677 ?
C45 C46 C44 121.2(2) . 2_677 ?
C49 C47 C48 116.67(18) 2_676 . ?
C49 C47 I3 122.14(15) 2_676 . ?
C48 C47 I3 121.19(15) . . ?
F48 C48 C49 118.87(19) . . ?
F48 C48 C47 119.97(18) . . ?
C49 C48 C47 121.16(19) . . ?
F49 C49 C47 119.52(18) . 2_676 ?
F49 C49 C48 118.30(19) . . ?
C47 C49 C48 122.17(19) 2_676 . ?
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
P1 O1 1.4906(16) . ?
P1 C11 1.786(2) . ?
P1 C21 1.791(2) . ?
P1 C31 1.799(2) . ?
C11 C12 1.383(3) . ?
C11 C20 1.424(3) . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.354(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(3) . ?
C15 C20 1.432(3) . ?
C16 C17 1.353(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.440(3) . ?
C19 C22 1.479(3) . ?
C21 C26 1.399(3) . ?
C21 C22 1.406(3) . ?
C22 C23 1.411(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 N25 1.335(3) . ?
C24 H24 0.9500 . ?
N25 C26 1.330(3) . ?
C26 H26 0.9500 . ?
C31 C36 1.391(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
I1 C41 2.074(2) . ?
C41 C42 1.378(3) . ?
C41 C43 1.384(3) 2_777 ?
C42 F42 1.342(3) . ?
C42 C43 1.384(3) . ?
C43 F43 1.335(3) . ?
I2 C44 2.093(2) . ?
C44 C45 1.385(3) . ?
C44 C46 1.387(3) 2_677 ?
C45 F45 1.346(3) . ?
C45 C46 1.374(3) . ?
C46 F46 1.344(3) . ?
I3 C47 2.1037(19) . ?
C47 C49 1.378(3) 2_676 ?
C47 C48 1.383(3) . ?
C48 F48 1.339(2) . ?
C48 C49 1.379(3) . ?
C49 F49 1.341(2) . ?
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
O1 P1 C11 C12 -60.4(2) . . . . ?
C21 P1 C11 C12 176.40(19) . . . . ?
C31 P1 C11 C12 64.4(2) . . . . ?
O1 P1 C11 C20 115.69(18) . . . . ?
C21 P1 C11 C20 -7.5(2) . . . . ?
C31 P1 C11 C20 -119.54(18) . . . . ?
C20 C11 C12 C13 -0.9(4) . . . . ?
P1 C11 C12 C13 175.3(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C13 C14 C15 C20 0.3(4) . . . . ?
C14 C15 C16 C17 -179.7(2) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C19 C22 179.1(2) . . . . ?
C12 C11 C20 C15 0.8(3) . . . . ?
P1 C11 C20 C15 -175.19(15) . . . . ?
C12 C11 C20 C19 -179.3(2) . . . . ?
P1 C11 C20 C19 4.7(3) . . . . ?
C16 C15 C20 C11 -179.74(19) . . . . ?
C14 C15 C20 C11 -0.5(3) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C14 C15 C20 C19 179.6(2) . . . . ?
C18 C19 C20 C11 -179.9(2) . . . . ?
C22 C19 C20 C11 0.7(3) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C22 C19 C20 C15 -179.42(17) . . . . ?
O1 P1 C21 C26 59.68(19) . . . . ?
C11 P1 C21 C26 -176.05(17) . . . . ?
C31 P1 C21 C26 -62.62(18) . . . . ?
O1 P1 C21 C22 -117.52(18) . . . . ?
C11 P1 C21 C22 6.75(19) . . . . ?
C31 P1 C21 C22 120.18(17) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
P1 C21 C22 C23 177.15(15) . . . . ?
C26 C21 C22 C19 179.76(18) . . . . ?
P1 C21 C22 C19 -3.1(3) . . . . ?
C18 C19 C22 C21 179.05(19) . . . . ?
C20 C19 C22 C21 -1.5(3) . . . . ?
C18 C19 C22 C23 -1.2(3) . . . . ?
C20 C19 C22 C23 178.20(19) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C19 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 N25 0.0(4) . . . . ?
C23 C24 N25 C26 0.1(3) . . . . ?
C24 N25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 N25 0.1(3) . . . . ?
P1 C21 C26 N25 -177.21(18) . . . . ?
O1 P1 C31 C36 155.64(19) . . . . ?
C11 P1 C31 C36 28.9(2) . . . . ?
C21 P1 C31 C36 -81.0(2) . . . . ?
O1 P1 C31 C32 -28.1(2) . . . . ?
C11 P1 C31 C32 -154.82(19) . . . . ?
C21 P1 C31 C32 95.3(2) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
P1 C31 C32 C33 -175.8(2) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
P1 C31 C36 C35 175.84(19) . . . . ?
C43 C41 C42 F42 -179.0(2) 2_777 . . . ?
I1 C41 C42 F42 1.6(3) . . . . ?
C43 C41 C42 C43 0.1(4) 2_777 . . . ?
I1 C41 C42 C43 -179.35(17) . . . . ?
F42 C42 C43 F43 -0.3(3) . . . . ?
C41 C42 C43 F43 -179.4(2) . . . . ?
F42 C42 C43 C41 179.0(2) . . . 2_777 ?
C41 C42 C43 C41 -0.1(4) . . . 2_777 ?
C46 C44 C45 F45 179.86(19) 2_677 . . . ?
I2 C44 C45 F45 -1.6(3) . . . . ?
C46 C44 C45 C46 0.2(4) 2_677 . . . ?
I2 C44 C45 C46 178.73(17) . . . . ?
F45 C45 C46 F46 -0.2(3) . . . . ?
C44 C45 C46 F46 179.5(2) . . . . ?
F45 C45 C46 C44 -179.9(2) . . . 2_677 ?
C44 C45 C46 C44 -0.2(4) . . . 2_677 ?
C49 C47 C48 F48 180.0(2) 2_676 . . . ?
I3 C47 C48 F48 -0.4(3) . . . . ?
C49 C47 C48 C49 0.0(4) 2_676 . . . ?
I3 C47 C48 C49 179.63(17) . . . . ?
F48 C48 C49 F49 -0.6(3) . . . . ?
C47 C48 C49 F49 179.4(2) . . . . ?
F48 C48 C49 C47 -180.0(2) . . . 2_676 ?
C47 C48 C49 C47 0.0(4) . . . 2_676 ?
