#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:49:21 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240991.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_7240991
loop_
_publ_author_name
'Deekamwong, Krittanun'
'Usov, Pavel M.'
'Ohtsu, Hiroyoshi'
'Kawano, Masaki'
_publ_section_title
;
 Pyridinium modification of a hexaazaphenalene skeleton: structure and
 spectroelectrochemical analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00850H
_journal_year                    2020
_chemical_formula_moiety         '2(F6 P), C34 H33 N9 O6, 2(C4 H10 O2)'
_chemical_formula_sum            'C42 H53 F12 N9 O10 P2'
_chemical_formula_weight         1133.87
_chemical_name_systematic        'Ethyl acetate TPHAP'
_chemical_properties_physical    Photo-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.028(3)
_cell_angle_beta                 99.333(2)
_cell_angle_gamma                91.867(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6426(3)
_cell_length_b                   17.2337(6)
_cell_length_c                   18.5797(3)
_cell_measurement_reflns_used    6341
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.1530
_cell_measurement_theta_min      4.3350
_cell_volume                     2570.64(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   6.00   0.50   11.00    --   -1.25 -56.00 -11.00   90
  2  ω     -5.00  31.00   0.50   11.00    --   -1.25 -99.00  30.00   72
  3  ω     22.00  57.00   0.50   30.00    --   84.18 -56.00 -11.00   70
  4  ω     17.00  68.00   0.50   30.00    --   84.18 -57.00 -60.00  102
  5  ω     51.00 112.00   0.50   30.00    --   84.18-125.00 -60.00  122
  6  ω     64.00  90.00   0.50   30.00    --   84.18-125.00  60.00   52
  7  ω     48.00 105.00   0.50   30.00    --   84.18 -99.00  90.00  114
  8  ω     44.00 108.00   0.50   30.00    --   84.18-125.00  90.00  128
  9  ω     16.00 105.00   0.50   30.00    --   84.18 -99.00 -60.00  178
 10  ω     10.00  43.00   0.50   30.00    --   84.18 -37.00  30.00   66
 11  ω     10.00  44.00   0.50   30.00    --   84.18 -37.00   0.00   68
 12  ω     73.00 101.00   0.50   30.00    --   84.18  57.00 -30.00   56
 13  ω    115.00 156.00   0.50   30.00    --   84.18  57.00 -30.00   82
 14  ω     74.00 146.00   0.50   30.00    --   84.18  56.00 130.00  144
 15  ω     12.00  43.00   0.50   30.00    --   84.18 -37.00 150.00   62
 16  ω    -11.00  71.00   0.50   11.00    --   -1.25  56.00 130.00  164
 17  ω    -44.00 -16.00   0.50   30.00    --  -86.68  56.00 130.00   56
 18  ω    -39.00 -14.00   0.50   30.00    --  -86.68  37.00 150.00   50
 19  ω    -39.00 -14.00   0.50   30.00    --  -86.68  37.00 120.00   50
 20  ω    -40.00 -14.00   0.50   30.00    --  -86.68  37.00 -30.00   52
 21  ω    -39.00 -14.00   0.50   30.00    --  -86.68  37.00 -90.00   50
 22  ω    -55.00 -20.00   0.50   30.00    --  -86.68  57.00 -60.00   70
 23  ω    -64.00 -39.00   0.50   30.00    --  -86.68  57.00 -90.00   50
 24  ω    -62.00 -23.00   0.50   30.00    --  -86.68  57.00-150.00   78
 25  ω    -87.00 -61.00   0.50   30.00    --  -86.68  77.00-180.00   52
 26  ω    -90.00 -18.00   0.50   30.00    --  -86.68  77.00-150.00  144
 27  ω    -73.00 -42.00   0.50   11.00    --   -1.25 -56.00 -11.00   62
 28  ω    -10.00  33.00   0.50   11.00    --   -1.25 -99.00-150.00   86
 29  ω     11.00  43.00   0.50   30.00    --   84.18 -37.00-180.00   64
 30  ω     19.00  44.00   0.50   30.00    --   84.18-125.00 -60.00   50
 31  ω    -98.00 -73.00   0.50   30.00    --  -86.68 -56.00 -11.00   50
 32  ω   -156.00-109.00   0.50   30.00    --  -86.68 -56.00 -11.00   94
 33  ω   -160.00 -81.00   0.50   30.00    --  -86.68 -37.00  60.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712831000
_diffrn_orient_matrix_UB_12      0.0903245000
_diffrn_orient_matrix_UB_13      0.0302039000
_diffrn_orient_matrix_UB_21      0.1370943000
_diffrn_orient_matrix_UB_22      -0.0221891000
_diffrn_orient_matrix_UB_23      0.0517186000
_diffrn_orient_matrix_UB_31      0.0950354000
_diffrn_orient_matrix_UB_32      -0.0191377000
_diffrn_orient_matrix_UB_33      -0.0661208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23324
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        61.168
_diffrn_reflns_theta_max         61.168
_diffrn_reflns_theta_min         4.321
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0663
_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)+(0.1269P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5098
_reflns_number_total             7882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00850h2.cif
_cod_data_source_block           Ethylacetate_TPHAP
_cod_database_code               7240991
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C34 H22 N9 O6 P F6'
_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 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C44(H44A,H44B), C32(H32A,H32B), C48(H48A,H48B), C3D(H3DA,
 H3DB), C36(H36A,H36B), C3C(H3CA,H3CB), C4D(H4DA,H4DB), C4C(H4CA,H4CB),
 C42A(H42A,H42B), C42B(H42C,H42D)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C22(H22), C25(H25), C3(H3), C31(H31), C2(H2), C21(H21), C24(H24),
 C5(H5), C6(H6), C30(H30), C27(H27)
3.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C6D(H6DA,H6DB,H6DC), C37(H37A,H37B,H37C), C6C(H6CA,H6CB,
 H6CC), C1D(H1DA,H1DB,H1DC), C1C(H1CA,H1CB,H1CC), C43A(H43A,H43B,H43C),
 C43B(H43D,H43E,H43F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.634
_oxdiff_exptl_absorpt_empirical_full_min 0.450
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
P1A P 0.40156(14) 0.32511(6) 0.00897(6) 0.0488(3) Uani 1 1 d . . . . .
P1B P 0.79682(14) 0.07283(7) 0.57455(6) 0.0516(3) Uani 1 1 d . . . . .
F7A F 0.5883(3) 0.33017(16) 0.03269(14) 0.0637(7) Uani 1 1 d . . . . .
F2A F 0.4109(3) 0.42306(14) 0.03886(13) 0.0641(7) Uani 1 1 d . . . . .
F4B F 0.7834(3) -0.02456(15) 0.54289(14) 0.0675(7) Uani 1 1 d . . . . .
F6A F 0.4185(3) 0.32516(15) -0.07534(13) 0.0604(7) Uani 1 1 d . . . . .
F5A F 0.2157(3) 0.32140(18) -0.01399(14) 0.0731(8) Uani 1 1 d . . . . .
F4A F 0.3856(3) 0.32548(16) 0.09306(13) 0.0681(7) Uani 1 1 d . . . . .
F3A F 0.3934(3) 0.22791(15) -0.02151(13) 0.0679(7) Uani 1 1 d . . . . .
F7B F 0.9481(3) 0.07091(17) 0.63563(16) 0.0758(8) Uani 1 1 d . . . . .
O47 O 0.4564(3) 0.10024(16) 0.74576(14) 0.0475(7) Uani 1 1 d . . . . .
O46 O 0.4955(4) 0.22647(17) 0.73753(15) 0.0535(7) Uani 1 1 d . . . . .
O35 O -0.0541(4) 1.06950(16) 0.82309(16) 0.0593(8) Uani 1 1 d . . . . .
N10 N 0.3336(4) 0.59386(18) 0.39955(16) 0.0389(7) Uani 1 1 d . . . . .
N23 N 0.6304(4) 0.52160(19) 0.18285(16) 0.0417(8) Uani 1 1 d . . . . .
N29 N 0.2928(4) 0.18578(18) 0.60103(17) 0.0420(8) Uani 1 1 d . . . . .
F3B F 0.6904(4) 0.07097(19) 0.63520(17) 0.0849(9) Uani 1 1 d . . . . .
N14 N 0.3304(4) 0.38615(17) 0.46427(16) 0.0392(7) Uani 1 1 d . . . . .
N18 N 0.1279(4) 0.59056(17) 0.58578(16) 0.0388(7) Uani 1 1 d . . . . .
N16 N 0.1876(4) 0.45427(18) 0.56653(16) 0.0384(7) Uani 1 1 d . . . . .
N1 N -0.0597(4) 0.86688(18) 0.68470(17) 0.0435(8) Uani 1 1 d . . . . .
F5B F 0.6459(4) 0.0716(2) 0.51333(18) 0.0965(10) Uani 1 1 d . . . . .
N8 N 0.2009(4) 0.66122(18) 0.50032(16) 0.0414(8) Uani 1 1 d . . . . .
N12 N 0.4032(4) 0.45468(18) 0.38327(16) 0.0401(7) Uani 1 1 d . . . . .
O5D O -0.4175(4) 0.8294(2) 0.66168(17) 0.0653(8) Uani 1 1 d . . . . .
F6B F 0.8097(4) 0.16949(18) 0.6065(2) 0.1022(11) Uani 1 1 d . . . . .
O2D O -0.3178(4) 0.8405(2) 0.81746(18) 0.0725(9) Uani 1 1 d . . . . .
O5C O 0.9548(4) 0.3919(3) 0.20246(18) 0.0811(11) Uani 1 1 d . . . . .
F2B F 0.9055(5) 0.0758(2) 0.5156(2) 0.1118(13) Uani 1 1 d . . . . .
O40 O 0.8958(4) 0.6298(2) 0.22025(19) 0.0778(10) Uani 1 1 d . . . . .
O41 O 0.9696(4) 0.5593(3) 0.10905(19) 0.0836(11) Uani 1 1 d . . . . .
O34 O 0.1439(4) 0.9913(2) 0.7891(2) 0.0793(11) Uani 1 1 d . . . . .
C17 C 0.1905(4) 0.5224(2) 0.54568(19) 0.0368(8) Uani 1 1 d . . . . .
C19 C 0.2616(5) 0.5233(2) 0.48262(19) 0.0378(9) Uani 1 1 d . . . . .
C13 C 0.3312(4) 0.4531(2) 0.44330(19) 0.0376(8) Uani 1 1 d . . . . .
C26 C 0.2647(5) 0.3186(2) 0.55026(19) 0.0395(9) Uani 1 1 d . . . . .
C9 C 0.2648(4) 0.5933(2) 0.46085(19) 0.0372(9) Uani 1 1 d . . . . .
C7 C 0.1386(5) 0.6540(2) 0.5600(2) 0.0388(9) Uani 1 1 d . . . . .
C28 C 0.1886(5) 0.2398(2) 0.6251(2) 0.0421(9) Uani 1 1 d . . . . .
H28 H 0.125080 0.231844 0.659780 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4770(5) 0.5241(2) 0.30087(19) 0.0392(9) Uani 1 1 d . . . . .
C11 C 0.3969(4) 0.5244(2) 0.36744(19) 0.0370(8) Uani 1 1 d . . . . .
C15 C 0.2588(5) 0.3919(2) 0.52480(19) 0.0385(9) Uani 1 1 d . . . . .
O2C O 0.9174(5) 0.2160(3) 0.1289(2) 0.0968(12) Uani 1 1 d . . . . .
C22 C 0.5519(5) 0.5871(2) 0.2137(2) 0.0433(9) Uani 1 1 d . . . . .
H22 H 0.549868 0.631652 0.194147 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5582(5) 0.4577(2) 0.2675(2) 0.0437(9) Uani 1 1 d . . . . .
H25 H 0.560775 0.412111 0.285635 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0547(5) 0.7963(2) 0.5779(2) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.090201 0.794673 0.531676 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3700(5) 0.2604(2) 0.5247(2) 0.0446(10) Uani 1 1 d . . . . .
H31 H 0.432312 0.266214 0.488769 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0692(4) 0.7297(2) 0.6041(2) 0.0389(9) Uani 1 1 d . . . . .
C45 C 0.4362(5) 0.1569(2) 0.7118(2) 0.0424(9) Uani 1 1 d . . . . .
C2 C -0.0105(5) 0.8643(2) 0.6185(2) 0.0439(9) Uani 1 1 d . . . . .
H2 H -0.021255 0.909766 0.600371 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4749(5) 0.5893(2) 0.2731(2) 0.0422(9) Uani 1 1 d . . . . .
H21 H 0.420181 0.635654 0.295163 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7223(5) 0.5225(2) 0.1222(2) 0.0469(10) Uani 1 1 d . . . . .
H38A H 0.659170 0.542723 0.083623 0.056 Uiso 1 1 calc R U . . .
H38B H 0.747097 0.465899 0.095078 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6345(5) 0.4576(2) 0.2087(2) 0.0458(10) Uani 1 1 d . . . . .
H24 H 0.690539 0.412092 0.186052 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0209(5) 0.7348(2) 0.6734(2) 0.0474(10) Uani 1 1 d . . . . .
H5 H 0.032687 0.690783 0.693459 0.057 Uiso 1 1 calc R U . . .
C44 C 0.3218(5) 0.1209(2) 0.6352(2) 0.0459(10) Uani 1 1 d . . . . .
H44A H 0.366844 0.074834 0.599632 0.055 Uiso 1 1 calc R U . . .
H44B H 0.221571 0.099202 0.644002 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0438(5) 0.8044(2) 0.7123(2) 0.0488(10) Uani 1 1 d . . . . .
H6 H -0.077714 0.808273 0.759421 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3841(5) 0.1950(2) 0.5511(2) 0.0458(10) Uani 1 1 d . . . . .
H30 H 0.457560 0.156265 0.534352 0.055 Uiso 1 1 calc R U . . .
C32 C -0.1247(5) 0.9420(2) 0.7298(2) 0.0477(10) Uani 1 1 d . . . . .
H32A H -0.198188 0.927350 0.760011 0.057 Uiso 1 1 calc R U . . .
H32B H -0.184006 0.967054 0.694123 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1721(5) 0.3064(2) 0.6007(2) 0.0420(9) Uani 1 1 d . . . . .
H27 H 0.097415 0.344172 0.618194 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0055(6) 1.0024(3) 0.7833(2) 0.0531(11) Uani 1 1 d . . . . .
C39 C 0.8708(6) 0.5772(3) 0.1582(3) 0.0573(12) Uani 1 1 d . . . . .
C48 C 0.5639(6) 0.1267(3) 0.8204(2) 0.0546(11) Uani 1 1 d . . . . .
H48A H 0.532098 0.177729 0.855945 0.066 Uiso 1 1 calc R U . . .
H48B H 0.672795 0.137565 0.813607 0.066 Uiso 1 1 calc R U . . .
C49 C 0.5542(6) 0.0578(3) 0.8524(3) 0.0641(12) Uani 1 1 d . . . . .
H49A H 0.590752 0.008467 0.817916 0.096 Uiso 1 1 calc R U . . .
H49B H 0.444806 0.045860 0.856343 0.096 Uiso 1 1 calc R U . . .
H49C H 0.620628 0.073808 0.903899 0.096 Uiso 1 1 calc R U . . .
C3D C -0.4693(7) 0.8047(3) 0.7766(3) 0.0765(15) Uani 1 1 d . . . . .
H3DA H -0.545214 0.847126 0.785236 0.092 Uiso 1 1 calc R U . . .
H3DB H -0.503935 0.761014 0.795872 0.092 Uiso 1 1 calc R U . . .
C36 C 0.0569(6) 1.1411(3) 0.8673(3) 0.0675(13) Uani 1 1 d . . . . .
H36A H 0.150261 1.123719 0.894604 0.081 Uiso 1 1 calc R U . . .
H36B H 0.006814 1.180585 0.906543 0.081 Uiso 1 1 calc R U . . .
C6D C -0.5392(7) 0.8737(3) 0.6394(3) 0.0741(14) Uani 1 1 d . . . . .
H6DA H -0.613418 0.836714 0.594852 0.111 Uiso 1 1 calc R U . . .
H6DB H -0.494551 0.918541 0.625250 0.111 Uiso 1 1 calc R U . . .
H6DC H -0.594581 0.896857 0.682626 0.111 Uiso 1 1 calc R U . . .
C3C C 0.9696(8) 0.2765(4) 0.0962(3) 0.0862(19) Uani 1 1 d . . . . .
H3CA H 1.036709 0.250931 0.058018 0.103 Uiso 1 1 calc R U . . .
H3CB H 0.876918 0.294402 0.068928 0.103 Uiso 1 1 calc R U . . .
C4D C -0.4666(7) 0.7691(3) 0.6933(3) 0.0728(14) Uani 1 1 d . . . . .
H4DA H -0.394013 0.725077 0.685004 0.087 Uiso 1 1 calc R U . . .
H4DB H -0.573254 0.743721 0.665456 0.087 Uiso 1 1 calc R U . . .
C37 C 0.1070(7) 1.1821(3) 0.8133(3) 0.0790(16) Uani 1 1 d . . . . .
H37A H 0.164936 1.144492 0.777546 0.119 Uiso 1 1 calc R U . . .
H37B H 0.174915 1.232655 0.843513 0.119 Uiso 1 1 calc R U . . .
H37C H 0.013583 1.195701 0.783769 0.119 Uiso 1 1 calc R U . . .
C4C C 1.0575(7) 0.3472(4) 0.1565(3) 0.0838(17) Uani 1 1 d . . . . .
H4CA H 1.140651 0.328826 0.188974 0.101 Uiso 1 1 calc R U . . .
H4CB H 1.108654 0.382823 0.133093 0.101 Uiso 1 1 calc R U . . .
C6C C 1.0353(7) 0.4594(4) 0.2674(3) 0.0798(16) Uani 1 1 d . . . . .
H6CA H 1.091953 0.497237 0.248992 0.120 Uiso 1 1 calc R U . . .
H6CB H 1.110418 0.438425 0.300478 0.120 Uiso 1 1 calc R U . . .
H6CC H 0.958647 0.488818 0.297244 0.120 Uiso 1 1 calc R U . . .
C1D C -0.3107(9) 0.8730(4) 0.8985(3) 0.0910(19) Uani 1 1 d . . . . .
H1DA H -0.393123 0.910506 0.909795 0.137 Uiso 1 1 calc R U . . .
H1DB H -0.207338 0.903099 0.923365 0.137 Uiso 1 1 calc R U . . .
H1DC H -0.326645 0.827788 0.918452 0.137 Uiso 1 1 calc R U . . .
C42A C 1.1085(15) 0.6248(13) 0.1362(6) 0.072(4) Uani 0.67(3) 1 d . . P A 1
H42A H 1.071847 0.680553 0.146150 0.087 Uiso 0.67(3) 1 calc R U P A 1
H42B H 1.174704 0.622788 0.184233 0.087 Uiso 0.67(3) 1 calc R U P A 1
C1C C 0.8138(10) 0.1512(6) 0.0786(5) 0.131(3) Uani 1 1 d . . . . .
H1CA H 0.863908 0.120247 0.035596 0.197 Uiso 1 1 calc R U . . .
H1CB H 0.718942 0.172644 0.058402 0.197 Uiso 1 1 calc R U . . .
H1CC H 0.785015 0.114722 0.106180 0.197 Uiso 1 1 calc R U . . .
C43A C 1.196(2) 0.6044(13) 0.0727(10) 0.090(5) Uani 0.67(3) 1 d . . P A 1
H43A H 1.131577 0.611944 0.027218 0.134 Uiso 0.67(3) 1 calc R U P A 1
H43B H 1.220138 0.546881 0.059904 0.134 Uiso 0.67(3) 1 calc R U P A 1
H43C H 1.293665 0.640611 0.088045 0.134 Uiso 0.67(3) 1 calc R U P A 1
C42B C 1.144(2) 0.576(2) 0.1214(14) 0.062(7) Uani 0.33(3) 1 d . . P A 2
H42C H 1.194680 0.526605 0.094580 0.075 Uiso 0.33(3) 1 calc R U P A 2
H42D H 1.192256 0.597294 0.177005 0.075 Uiso 0.33(3) 1 calc R U P A 2
C43B C 1.147(4) 0.641(3) 0.084(2) 0.092(9) Uani 0.33(3) 1 d . . P A 2
H43D H 1.089363 0.618670 0.030209 0.138 Uiso 0.33(3) 1 calc R U P A 2
H43E H 1.256696 0.657654 0.083467 0.138 Uiso 0.33(3) 1 calc R U P A 2
H43F H 1.098041 0.688873 0.112579 0.138 Uiso 0.33(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
F7A P1A F6A 90.23(14) . . ?
F2A P1A F7A 89.47(14) . . ?
F2A P1A F6A 89.90(13) . . ?
F5A P1A F7A 179.20(16) . . ?
F5A P1A F2A 89.75(16) . . ?
F5A P1A F6A 89.94(15) . . ?
F5A P1A F4A 90.33(15) . . ?
F4A P1A F7A 89.50(15) . . ?
F4A P1A F2A 89.87(14) . . ?
F4A P1A F6A 179.64(17) . . ?
F3A P1A F7A 90.24(15) . . ?
F3A P1A F2A 179.30(14) . . ?
F3A P1A F6A 89.46(13) . . ?
F3A P1A F5A 90.54(16) . . ?
F3A P1A F4A 90.77(14) . . ?
F4B P1B F7B 88.44(15) . . ?
F3B P1B F4B 90.21(16) . . ?
F3B P1B F7B 89.26(17) . . ?
F3B P1B F5B 90.45(19) . . ?
F5B P1B F4B 89.72(17) . . ?
F5B P1B F7B 178.14(18) . . ?
F6B P1B F4B 179.58(18) . . ?
F6B P1B F7B 91.42(19) . . ?
F6B P1B F3B 89.39(17) . . ?
F6B P1B F5B 90.4(2) . . ?
F2B P1B F4B 90.45(17) . . ?
F2B P1B F7B 89.7(2) . . ?
F2B P1B F3B 178.8(2) . . ?
F2B P1B F5B 90.6(2) . . ?
F2B P1B F6B 89.95(19) . . ?
C45 O47 C48 115.4(3) . . ?
C33 O35 C36 116.8(4) . . ?
C11 N10 C9 113.7(3) . . ?
C22 N23 C38 119.4(3) . . ?
C24 N23 C22 121.4(3) . . ?
C24 N23 C38 119.1(3) . . ?
C28 N29 C44 119.9(3) . . ?
C28 N29 C30 120.9(3) . . ?
C30 N29 C44 118.9(3) . . ?
C13 N14 C15 114.9(3) . . ?
C7 N18 C17 114.9(3) . . ?
C15 N16 C17 115.1(3) . . ?
C2 N1 C32 119.5(3) . . ?
C6 N1 C2 121.4(3) . . ?
C6 N1 C32 119.1(3) . . ?
C7 N8 C9 114.4(3) . . ?
C11 N12 C13 114.8(3) . . ?
C6D O5D C4D 114.3(4) . . ?
C3D O2D C1D 112.9(4) . . ?
C4C O5C C6C 112.7(4) . . ?
C39 O41 C42A 110.1(7) . . ?
C39 O41 C42B 131.2(11) . . ?
N18 C17 C19 119.5(3) . . ?
N16 C17 N18 120.3(3) . . ?
N16 C17 C19 120.2(3) . . ?
C13 C19 C17 118.9(3) . . ?
C9 C19 C17 120.4(3) . . ?
C9 C19 C13 120.7(3) . . ?
N14 C13 N12 120.0(3) . . ?
N14 C13 C19 121.2(3) . . ?
N12 C13 C19 118.8(3) . . ?
C31 C26 C15 119.5(3) . . ?
C27 C26 C15 122.5(3) . . ?
C27 C26 C31 118.0(3) . . ?
N10 C9 C19 120.2(3) . . ?
N8 C9 N10 119.6(3) . . ?
N8 C9 C19 120.2(3) . . ?
N18 C7 N8 130.6(3) . . ?
N18 C7 C4 115.2(3) . . ?
N8 C7 C4 114.3(3) . . ?
N29 C28 H28 119.4 . . ?
N29 C28 C27 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C25 C20 C11 119.6(3) . . ?
C21 C20 C11 121.8(3) . . ?
C21 C20 C25 118.6(3) . . ?
N10 C11 C20 114.8(3) . . ?
N12 C11 N10 131.7(3) . . ?
N12 C11 C20 113.5(3) . . ?
N14 C15 C26 114.7(3) . . ?
N16 C15 N14 129.8(3) . . ?
N16 C15 C26 115.5(3) . . ?
C1C O2C C3C 115.8(5) . . ?
N23 C22 H22 120.0 . . ?
N23 C22 C21 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C3 C4 C7 121.1(3) . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 C7 120.1(3) . . ?
O47 C45 C44 109.5(3) . . ?
O46 C45 O47 125.8(4) . . ?
O46 C45 C44 124.7(3) . . ?
N1 C2 C3 119.9(3) . . ?
N1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
N23 C38 H38A 109.7 . . ?
N23 C38 H38B 109.7 . . ?
N23 C38 C39 109.7(3) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
N23 C24 C25 120.0(3) . . ?
N23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
N29 C44 C45 108.8(3) . . ?
N29 C44 H44A 109.9 . . ?
N29 C44 H44B 109.9 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N1 C6 C5 120.8(3) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N29 C30 C31 119.8(4) . . ?
N29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N1 C32 H32A 109.7 . . ?
N1 C32 H32B 109.7 . . ?
N1 C32 C33 110.0(3) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
O35 C33 C32 109.4(4) . . ?
O34 C33 O35 125.7(4) . . ?
O34 C33 C32 124.9(4) . . ?
O40 C39 O41 125.4(5) . . ?
O40 C39 C38 126.0(4) . . ?
O41 C39 C38 108.6(4) . . ?
O47 C48 H48A 110.4 . . ?
O47 C48 H48B 110.4 . . ?
O47 C48 C49 106.5(4) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2D C3D H3DA 109.7 . . ?
O2D C3D H3DB 109.7 . . ?
O2D C3D C4D 110.0(4) . . ?
H3DA C3D H3DB 108.2 . . ?
C4D C3D H3DA 109.7 . . ?
C4D C3D H3DB 109.7 . . ?
O35 C36 H36A 109.8 . . ?
O35 C36 H36B 109.8 . . ?
O35 C36 C37 109.6(4) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
O5D C6D H6DA 109.5 . . ?
O5D C6D H6DB 109.5 . . ?
O5D C6D H6DC 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
O2C C3C H3CA 109.5 . . ?
O2C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 108.1 . . ?
C4C C3C O2C 110.6(4) . . ?
C4C C3C H3CA 109.5 . . ?
C4C C3C H3CB 109.5 . . ?
O5D C4D C3D 112.5(4) . . ?
O5D C4D H4DA 109.1 . . ?
O5D C4D H4DB 109.1 . . ?
C3D C4D H4DA 109.1 . . ?
C3D C4D H4DB 109.1 . . ?
H4DA C4D H4DB 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5C C4C C3C 109.4(5) . . ?
O5C C4C H4CA 109.8 . . ?
O5C C4C H4CB 109.8 . . ?
C3C C4C H4CA 109.8 . . ?
C3C C4C H4CB 109.8 . . ?
H4CA C4C H4CB 108.2 . . ?
O5C C6C H6CA 109.5 . . ?
O5C C6C H6CB 109.5 . . ?
O5C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
O2D C1D H1DA 109.5 . . ?
O2D C1D H1DB 109.5 . . ?
O2D C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O41 C42A H42A 110.8 . . ?
O41 C42A H42B 110.8 . . ?
H42A C42A H42B 108.9 . . ?
C43A C42A O41 104.5(12) . . ?
C43A C42A H42A 110.8 . . ?
C43A C42A H42B 110.8 . . ?
O2C C1C H1CA 109.5 . . ?
O2C C1C H1CB 109.5 . . ?
O2C C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O41 C42B H42C 112.2 . . ?
O41 C42B H42D 112.2 . . ?
O41 C42B C43B 98(2) . . ?
H42C C42B H42D 109.8 . . ?
C43B C42B H42C 112.2 . . ?
C43B C42B H42D 112.2 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
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
P1A F7A 1.594(3) . ?
P1A F2A 1.591(3) . ?
P1A F6A 1.597(2) . ?
P1A F5A 1.588(3) . ?
P1A F4A 1.588(2) . ?
P1A F3A 1.579(3) . ?
P1B F4B 1.580(3) . ?
P1B F7B 1.595(3) . ?
P1B F3B 1.573(3) . ?
P1B F5B 1.580(3) . ?
P1B F6B 1.569(3) . ?
P1B F2B 1.565(3) . ?
O47 C45 1.327(4) . ?
O47 C48 1.462(5) . ?
O46 C45 1.198(4) . ?
O35 C33 1.324(5) . ?
O35 C36 1.458(5) . ?
N10 C9 1.370(4) . ?
N10 C11 1.332(4) . ?
N23 C22 1.348(5) . ?
N23 C38 1.484(4) . ?
N23 C24 1.338(5) . ?
N29 C28 1.339(5) . ?
N29 C44 1.466(5) . ?
N29 C30 1.355(5) . ?
N14 C13 1.332(5) . ?
N14 C15 1.347(4) . ?
N18 C17 1.353(4) . ?
N18 C7 1.335(5) . ?
N16 C17 1.351(5) . ?
N16 C15 1.338(5) . ?
N1 C2 1.353(5) . ?
N1 C6 1.337(5) . ?
N1 C32 1.478(5) . ?
N8 C9 1.352(4) . ?
N8 C7 1.348(4) . ?
N12 C13 1.370(4) . ?
N12 C11 1.327(5) . ?
O5D C6D 1.406(6) . ?
O5D C4D 1.434(6) . ?
O2D C3D 1.411(7) . ?
O2D C1D 1.415(6) . ?
O5C C4C 1.403(6) . ?
O5C C6C 1.433(6) . ?
O40 C39 1.193(5) . ?
O41 C39 1.321(5) . ?
O41 C42A 1.521(11) . ?
O41 C42B 1.490(17) . ?
O34 C33 1.211(5) . ?
C17 C19 1.412(5) . ?
C19 C13 1.406(5) . ?
C19 C9 1.392(5) . ?
C26 C15 1.485(5) . ?
C26 C31 1.396(5) . ?
C26 C27 1.387(5) . ?
C7 C4 1.498(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(5) . ?
C20 C11 1.511(5) . ?
C20 C25 1.384(5) . ?
C20 C21 1.382(5) . ?
O2C C3C 1.460(7) . ?
O2C C1C 1.379(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.369(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.365(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C2 1.366(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.369(5) . ?
C4 C5 1.395(5) . ?
C45 C44 1.521(6) . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.488(6) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.373(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C6 H6 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.491(6) . ?
C27 H27 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.497(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.470(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.508(7) . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.447(9) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.46(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.51(5) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
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
O47 C45 C44 N29 176.3(3) . . . . ?
O46 C45 C44 N29 -2.3(5) . . . . ?
N23 C22 C21 C20 -0.5(6) . . . . ?
N23 C38 C39 O40 -19.6(7) . . . . ?
N23 C38 C39 O41 162.1(4) . . . . ?
N29 C28 C27 C26 -0.2(6) . . . . ?
N18 C17 C19 C13 177.7(3) . . . . ?
N18 C17 C19 C9 -1.2(5) . . . . ?
N18 C7 C4 C3 -171.9(4) . . . . ?
N18 C7 C4 C5 9.4(5) . . . . ?
N16 C17 C19 C13 -1.2(5) . . . . ?
N16 C17 C19 C9 179.9(3) . . . . ?
N1 C32 C33 O35 179.7(3) . . . . ?
N1 C32 C33 O34 -0.2(6) . . . . ?
N8 C7 C4 C3 7.7(5) . . . . ?
N8 C7 C4 C5 -171.0(4) . . . . ?
O2D C3D C4D O5D -59.4(6) . . . . ?
C17 N18 C7 N8 0.4(6) . . . . ?
C17 N18 C7 C4 179.9(3) . . . . ?
C17 N16 C15 N14 -1.4(6) . . . . ?
C17 N16 C15 C26 176.4(3) . . . . ?
C17 C19 C13 N14 0.4(5) . . . . ?
C17 C19 C13 N12 -178.5(3) . . . . ?
C17 C19 C9 N10 -179.9(3) . . . . ?
C17 C19 C9 N8 0.5(6) . . . . ?
C13 N14 C15 N16 0.6(6) . . . . ?
C13 N14 C15 C26 -177.3(3) . . . . ?
C13 N12 C11 N10 0.3(6) . . . . ?
C13 N12 C11 C20 -179.9(3) . . . . ?
C13 C19 C9 N10 1.3(6) . . . . ?
C13 C19 C9 N8 -178.3(3) . . . . ?
C26 C31 C30 N29 1.4(6) . . . . ?
C9 N10 C11 N12 1.2(6) . . . . ?
C9 N10 C11 C20 -178.6(3) . . . . ?
C9 N8 C7 N18 -1.0(6) . . . . ?
C9 N8 C7 C4 179.5(3) . . . . ?
C9 C19 C13 N14 179.2(4) . . . . ?
C9 C19 C13 N12 0.3(5) . . . . ?
C7 N18 C17 N16 179.6(3) . . . . ?
C7 N18 C17 C19 0.7(5) . . . . ?
C7 N8 C9 N10 -179.1(3) . . . . ?
C7 N8 C9 C19 0.5(5) . . . . ?
C7 C4 C5 C6 -179.3(4) . . . . ?
C28 N29 C44 C45 -81.3(4) . . . . ?
C28 N29 C30 C31 0.0(6) . . . . ?
C20 C25 C24 N23 -0.3(6) . . . . ?
C11 N10 C9 N8 177.7(3) . . . . ?
C11 N10 C9 C19 -1.9(5) . . . . ?
C11 N12 C13 N14 -180.0(3) . . . . ?
C11 N12 C13 C19 -1.1(5) . . . . ?
C11 C20 C25 C24 -178.3(4) . . . . ?
C11 C20 C21 C22 178.7(4) . . . . ?
C15 N14 C13 N12 178.9(3) . . . . ?
C15 N14 C13 C19 0.0(5) . . . . ?
C15 N16 C17 N18 -177.3(3) . . . . ?
C15 N16 C17 C19 1.6(5) . . . . ?
C15 C26 C31 C30 176.1(4) . . . . ?
C15 C26 C27 C28 -176.7(3) . . . . ?
O2C C3C C4C O5C -69.8(6) . . . . ?
C22 N23 C38 C39 75.5(5) . . . . ?
C22 N23 C24 C25 -0.1(6) . . . . ?
C25 C20 C11 N10 174.6(3) . . . . ?
C25 C20 C11 N12 -5.2(5) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C31 C26 C15 N14 15.0(5) . . . . ?
C31 C26 C15 N16 -163.2(3) . . . . ?
C31 C26 C27 C28 1.5(6) . . . . ?
C4 C3 C2 N1 0.6(6) . . . . ?
C4 C5 C6 N1 -0.4(6) . . . . ?
C45 O47 C48 C49 173.3(3) . . . . ?
C2 N1 C6 C5 -1.1(6) . . . . ?
C2 N1 C32 C33 -85.7(4) . . . . ?
C2 C3 C4 C7 179.3(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C21 C20 C11 N10 -3.9(5) . . . . ?
C21 C20 C11 N12 176.3(4) . . . . ?
C21 C20 C25 C24 0.2(6) . . . . ?
C38 N23 C22 C21 -175.9(4) . . . . ?
C38 N23 C24 C25 176.3(4) . . . . ?
C24 N23 C22 C21 0.5(6) . . . . ?
C24 N23 C38 C39 -100.9(4) . . . . ?
C44 N29 C28 C27 172.6(4) . . . . ?
C44 N29 C30 C31 -173.2(4) . . . . ?
C6 N1 C2 C3 1.1(6) . . . . ?
C6 N1 C32 C33 91.0(4) . . . . ?
C30 N29 C28 C27 -0.6(6) . . . . ?
C30 N29 C44 C45 92.1(4) . . . . ?
C32 N1 C2 C3 177.7(4) . . . . ?
C32 N1 C6 C5 -177.8(4) . . . . ?
C27 C26 C15 N14 -166.8(3) . . . . ?
C27 C26 C15 N16 15.0(5) . . . . ?
C27 C26 C31 C30 -2.1(6) . . . . ?
C33 O35 C36 C37 76.9(5) . . . . ?
C39 O41 C42A C43A -172.4(16) . . . . ?
C39 O41 C42B C43B -109(2) . . . . ?
C48 O47 C45 O46 -1.3(5) . . . . ?
C48 O47 C45 C44 -179.9(3) . . . . ?
C36 O35 C33 O34 11.2(7) . . . . ?
C36 O35 C33 C32 -168.6(4) . . . . ?
C6D O5D C4D C3D -84.8(5) . . . . ?
C6C O5C C4C C3C 175.3(5) . . . . ?
C1D O2D C3D C4D -177.6(4) . . . . ?
C42A O41 C39 O40 -9.9(10) . . . . ?
C42A O41 C39 C38 168.4(8) . . . . ?
C1C O2C C3C C4C 171.2(6) . . . . ?
C42B O41 C39 O40 21.6(18) . . . . ?
C42B O41 C39 C38 -160.1(17) . . . . ?
