#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:01:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131388.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_7131388
loop_
_publ_author_name
'Obijalska, Emilia'
'Pietrzak, Anna'
'Constantinides, Christos P.'
'Sommer, Roger D.'
'Kaszyński, Piotr'
_publ_section_title
;
 "Super stable" Blatter radicals through ArLi addition: surprising
 chemistry of 7-(trifluoromethyl)benzo[e][1,2,4]triazine.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4008
_journal_page_last               4011
_journal_paper_doi               10.1039/d3cc00832k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C40 H26 F3 N6'
_chemical_formula_sum            'C40 H26 F3 N6'
_chemical_formula_weight         647.67
_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     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.258(5)
_cell_angle_beta                 93.429(5)
_cell_angle_gamma                112.966(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2476(6)
_cell_length_b                   10.8175(8)
_cell_length_c                   18.2214(10)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    104.0(4)
_cell_measurement_theta_max      72.9110
_cell_measurement_theta_min      4.6000
_cell_volume                     1627.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.443
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol and ethanol'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1384
_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)+(0.2305P)²+4.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3917
_refine_ls_wR_factor_ref         0.4354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3928
_reflns_number_total             6446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00832k2.cif
_cod_data_source_block           pink_radical_sq
_cod_depositor_comments
'Adding full bibliography for 7131387--7131388.cif.'
_cod_database_code               7131388
_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   0.811
_shelx_estimated_absorpt_t_max   0.963
_oxdiff_exptl_absorpt_empirical_full_min 0.379
_oxdiff_exptl_absorpt_empirical_full_max 2.715
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
N1 N 0.6622(6) 0.4185(5) 0.5064(3) 0.0465(13) Uani 1 1 d . . . . .
C1 C 0.9062(8) 0.5312(7) 0.5944(3) 0.0510(16) Uani 1 1 d . . . . .
N2 N 0.7613(6) 0.6389(6) 0.4403(3) 0.0526(14) Uani 1 1 d . . . . .
C2 C 1.0606(8) 0.6342(8) 0.6167(4) 0.0562(17) Uani 1 1 d . . . . .
H2 H 1.101647 0.702841 0.588853 0.067 Uiso 1 1 calc R U . . .
N3 N 0.8575(6) 0.6383(6) 0.4992(3) 0.0512(14) Uani 1 1 d . . . . .
C3 C 1.1530(9) 0.6352(9) 0.6794(4) 0.068(2) Uani 1 1 d . . . . .
H3 H 1.256026 0.707441 0.696040 0.082 Uiso 1 1 calc R U . . .
N4 N 0.3949(6) 0.4742(5) 0.1876(3) 0.0414(11) Uani 1 1 d . . . . .
C4 C 1.0964(10) 0.5310(10) 0.7188(4) 0.071(2) Uani 1 1 d . . . . .
H4 H 1.162531 0.531399 0.760902 0.086 Uiso 1 1 calc R U . . .
N5 N 0.0760(6) 0.3733(5) 0.1084(3) 0.0424(12) Uani 1 1 d . . . . .
C5 C 0.9468(9) 0.4288(9) 0.6971(4) 0.0610(19) Uani 1 1 d . . . . .
H5 H 0.907996 0.358601 0.724185 0.073 Uiso 1 1 calc R U . . .
N6 N 0.1640(6) 0.3003(5) 0.2141(3) 0.0409(11) Uani 1 1 d . . . . .
C6 C 0.8510(8) 0.4286(8) 0.6343(4) 0.0525(16) Uani 1 1 d . . . . .
H6 H 0.746969 0.357449 0.618730 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8001(7) 0.5271(6) 0.5280(3) 0.0462(15) Uani 1 1 d . . . . .
C8 C 0.5744(7) 0.4150(6) 0.4420(3) 0.0431(14) Uani 1 1 d . . . . .
C9 C 0.6235(7) 0.5250(6) 0.4053(3) 0.0444(14) Uani 1 1 d . . . . .
C10 C 0.4312(7) 0.2996(6) 0.4107(3) 0.0449(14) Uani 1 1 d . . . . .
H10 H 0.393392 0.226289 0.435700 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3453(7) 0.2915(6) 0.3444(3) 0.0439(14) Uani 1 1 d . . . . .
H11 H 0.248847 0.212704 0.324174 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3978(7) 0.3972(6) 0.3065(3) 0.0389(13) Uani 1 1 d . . . . .
C13 C 0.5388(7) 0.5135(6) 0.3358(4) 0.0455(14) Uani 1 1 d . . . . .
H13 H 0.577280 0.584170 0.309046 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8198(8) 0.7656(7) 0.4162(5) 0.0582(18) Uani 1 1 d . . . . .
C15 C 0.7170(11) 0.8267(8) 0.4018(5) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.608531 0.784662 0.407926 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7740(13) 0.9500(9) 0.3782(6) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.704184 0.990368 0.365555 0.102 Uiso 1 1 calc R U . . .
C17 C 0.9336(12) 1.0122(9) 0.3736(8) 0.099(4) Uani 1 1 d . . . . .
H17 H 0.974143 1.096146 0.357508 0.119 Uiso 1 1 calc R U . . .
C18 C 1.0356(14) 0.9532(9) 0.3921(6) 0.094(3) Uani 1 1 d . . . . .
H18 H 1.145525 0.997546 0.389124 0.112 Uiso 1 1 calc R U . . .
C19 C 0.9785(11) 0.8309(8) 0.4149(5) 0.076(2) Uani 1 1 d . . . . .
H19 H 1.048995 0.792501 0.429492 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3085(7) 0.3865(6) 0.2332(3) 0.0406(13) Uani 1 1 d . . . . .
C21 C 0.3277(7) 0.5673(6) 0.1732(3) 0.0380(12) Uani 1 1 d . . . . .
C22 C 0.1708(7) 0.5140(6) 0.1347(3) 0.0402(13) Uani 1 1 d . . . . .
C23 C 0.0806(7) 0.2807(6) 0.1431(3) 0.0422(13) Uani 1 1 d . . . . .
C24 C 0.4980(7) 0.4394(6) 0.1426(3) 0.0401(13) Uani 1 1 d . . . . .
C25 C 0.5227(7) 0.3226(6) 0.1440(3) 0.0417(13) Uani 1 1 d . . . . .
H25 H 0.470465 0.265455 0.176215 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6228(8) 0.2869(7) 0.0990(3) 0.0474(15) Uani 1 1 d . . . . .
H26 H 0.638000 0.205488 0.100559 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7004(8) 0.3688(7) 0.0521(4) 0.0503(16) Uani 1 1 d . . . . .
H27 H 0.769620 0.344831 0.021580 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6757(7) 0.4868(7) 0.0504(4) 0.0500(15) Uani 1 1 d . . . . .
H28 H 0.726736 0.543050 0.017552 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5771(7) 0.5232(6) 0.0961(3) 0.0417(13) Uani 1 1 d . . . . .
H29 H 0.563727 0.605768 0.095661 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4132(8) 0.7089(6) 0.1981(4) 0.0491(15) Uani 1 1 d . . . . .
H30 H 0.516985 0.744807 0.225892 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3490(8) 0.7978(6) 0.1827(4) 0.0527(16) Uani 1 1 d . . . . .
C32 C 0.1956(8) 0.7474(6) 0.1437(4) 0.0483(15) Uani 1 1 d . . . . .
H32 H 0.151270 0.809469 0.133991 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1088(7) 0.6069(6) 0.1194(3) 0.0449(14) Uani 1 1 d . . . . .
H33 H 0.005030 0.572361 0.091732 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0318(7) 0.1338(6) 0.1087(3) 0.0450(14) Uani 1 1 d . . . . .
C35 C -0.0505(8) 0.0305(7) 0.1461(4) 0.0546(17) Uani 1 1 d . . . . .
H35 H 0.007983 0.052249 0.194983 0.066 Uiso 1 1 calc R U . . .
C36 C -0.1542(9) -0.1049(7) 0.1127(4) 0.0610(19) Uani 1 1 d . . . . .
H36 H -0.166745 -0.175516 0.138814 0.073 Uiso 1 1 calc R U . . .
C37 C -0.2403(8) -0.1376(7) 0.0408(4) 0.0528(17) Uani 1 1 d . . . . .
H37 H -0.310440 -0.230422 0.017442 0.063 Uiso 1 1 calc R U . . .
C38 C -0.2229(8) -0.0355(7) 0.0047(4) 0.0501(16) Uani 1 1 d . . . . .
H38 H -0.283437 -0.057549 -0.043672 0.060 Uiso 1 1 calc R U . . .
C39 C -0.1185(7) 0.1006(6) 0.0369(3) 0.0454(14) Uani 1 1 d . . . . .
H39 H -0.106296 0.170537 0.010257 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4419(10) 0.9503(9) 0.2069(6) 0.095(4) Uani 1 1 d D . . . .
F1A F 0.5869(15) 0.990(2) 0.2358(11) 0.071(5) Uani 0.487(14) 1 d D . P A 1
F3A F 0.4847(14) 0.9906(10) 0.1319(7) 0.095(5) Uani 0.487(14) 1 d D . P A 1
F2A F 0.371(3) 1.025(2) 0.2255(11) 0.093(6) Uani 0.487(14) 1 d D . P A 1
F1B F 0.5893(19) 0.999(3) 0.2090(13) 0.105(9) Uani 0.513(14) 1 d D . P A 2
F3B F 0.369(2) 1.0267(17) 0.1918(10) 0.102(8) Uani 0.513(14) 1 d D . P A 2
F2B F 0.4339(13) 0.9860(9) 0.2926(5) 0.084(4) Uani 0.513(14) 1 d D . 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'
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
C7 N1 C8 115.1(6) . . ?
C6 C1 C2 119.2(6) . . ?
C6 C1 C7 119.1(6) . . ?
C2 C1 C7 121.7(7) . . ?
N3 N2 C9 122.7(6) . . ?
N3 N2 C14 113.5(5) . . ?
C9 N2 C14 123.8(6) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C7 N3 N2 115.3(5) . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C24 N4 C20 121.0(5) . . ?
C24 N4 C21 123.0(5) . . ?
C20 N4 C21 112.8(5) . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C23 N5 C22 123.4(5) . . ?
C4 C5 C6 119.1(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C20 N6 C23 121.0(5) . . ?
C1 C6 C5 121.0(7) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N1 C7 N3 128.3(6) . . ?
N1 C7 C1 117.5(6) . . ?
N3 C7 C1 114.2(5) . . ?
N1 C8 C10 120.0(6) . . ?
N1 C8 C9 121.8(5) . . ?
C10 C8 C9 118.2(5) . . ?
N2 C9 C13 123.5(6) . . ?
N2 C9 C8 115.9(5) . . ?
C13 C9 C8 120.6(5) . . ?
C11 C10 C8 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C8 C10 H10 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 C20 121.0(5) . . ?
C13 C12 C20 118.9(5) . . ?
C12 C13 C9 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C9 C13 H13 120.3 . . ?
C19 C14 C15 121.0(8) . . ?
C19 C14 N2 119.0(7) . . ?
C15 C14 N2 119.7(7) . . ?
C14 C15 C16 119.6(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 118.8(9) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.4(10) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C14 C19 C18 119.3(10) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N6 C20 N4 124.0(5) . . ?
N6 C20 C12 119.9(5) . . ?
N4 C20 C12 116.1(5) . . ?
C30 C21 C22 119.7(5) . . ?
C30 C21 N4 120.8(5) . . ?
C22 C21 N4 119.5(5) . . ?
N5 C22 C33 117.8(5) . . ?
N5 C22 C21 123.5(6) . . ?
C33 C22 C21 118.6(5) . . ?
N5 C23 N6 128.5(5) . . ?
N5 C23 C34 117.1(5) . . ?
N6 C23 C34 113.9(5) . . ?
C25 C24 C29 118.9(6) . . ?
C25 C24 N4 120.6(6) . . ?
C29 C24 N4 120.5(5) . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 118.9(6) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C31 C30 C21 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C21 C30 H30 119.8 . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 C40 120.9(6) . . ?
C32 C31 C40 118.4(6) . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C22 121.0(6) . . ?
C32 C33 H33 119.5 . . ?
C22 C33 H33 119.5 . . ?
C35 C34 C39 119.4(6) . . ?
C35 C34 C23 121.5(5) . . ?
C39 C34 C23 119.2(6) . . ?
C34 C35 C36 120.3(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.3(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 121.5(6) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
F2A C40 F1A 119.6(16) . . ?
F1B C40 F3B 117.3(16) . . ?
F2A C40 C31 119.0(13) . . ?
F1B C40 C31 118.9(16) . . ?
F1A C40 C31 115.4(12) . . ?
F3B C40 C31 116.6(10) . . ?
F2A C40 F3A 97.9(11) . . ?
F1A C40 F3A 93.7(12) . . ?
C31 C40 F3A 103.0(7) . . ?
F1B C40 F2B 99.5(12) . . ?
F3B C40 F2B 93.0(11) . . ?
C31 C40 F2B 104.2(7) . . ?
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
N1 C7 1.323(8) . ?
N1 C8 1.373(7) . ?
C1 C6 1.392(10) . ?
C1 C2 1.399(10) . ?
C1 C7 1.493(9) . ?
N2 N3 1.354(7) . ?
N2 C9 1.386(7) . ?
N2 C14 1.431(9) . ?
C2 C3 1.381(10) . ?
C2 H2 0.9500 . ?
N3 C7 1.337(9) . ?
C3 C4 1.401(13) . ?
C3 H3 0.9500 . ?
N4 C24 1.406(8) . ?
N4 C20 1.423(8) . ?
N4 C21 1.429(8) . ?
C4 C5 1.365(11) . ?
C4 H4 0.9500 . ?
N5 C23 1.297(8) . ?
N5 C22 1.393(7) . ?
C5 C6 1.405(9) . ?
C5 H5 0.9500 . ?
N6 C20 1.273(7) . ?
N6 C23 1.400(7) . ?
C6 H6 0.9500 . ?
C8 C10 1.407(8) . ?
C8 C9 1.412(9) . ?
C9 C13 1.406(9) . ?
C10 C11 1.373(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(8) . ?
C12 C20 1.487(8) . ?
C13 H13 0.9500 . ?
C14 C19 1.362(11) . ?
C14 C15 1.393(12) . ?
C15 C16 1.393(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(13) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C30 1.385(9) . ?
C21 C22 1.413(8) . ?
C22 C33 1.398(9) . ?
C23 C34 1.498(8) . ?
C24 C25 1.374(9) . ?
C24 C29 1.389(9) . ?
C25 C26 1.386(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.374(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(9) . ?
C31 C40 1.490(10) . ?
C32 C33 1.376(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.380(9) . ?
C34 C39 1.397(8) . ?
C35 C36 1.385(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.354(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 F2A 1.232(14) . ?
C40 F1B 1.251(16) . ?
C40 F1A 1.279(14) . ?
C40 F3B 1.306(14) . ?
C40 F3A 1.541(13) . ?
C40 F2B 1.546(12) . ?
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 C3 -2.5(10) . . . . ?
C7 C1 C2 C3 178.6(6) . . . . ?
C9 N2 N3 C7 -8.7(9) . . . . ?
C14 N2 N3 C7 173.9(6) . . . . ?
C1 C2 C3 C4 2.9(11) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C7 C1 C6 C5 -179.9(6) . . . . ?
C4 C5 C6 C1 -0.3(11) . . . . ?
C8 N1 C7 N3 6.3(10) . . . . ?
C8 N1 C7 C1 -175.5(5) . . . . ?
N2 N3 C7 N1 0.1(10) . . . . ?
N2 N3 C7 C1 -178.1(5) . . . . ?
C6 C1 C7 N1 -5.6(9) . . . . ?
C2 C1 C7 N1 173.3(6) . . . . ?
C6 C1 C7 N3 172.9(6) . . . . ?
C2 C1 C7 N3 -8.3(9) . . . . ?
C7 N1 C8 C10 175.5(6) . . . . ?
C7 N1 C8 C9 -4.5(9) . . . . ?
N3 N2 C9 C13 -167.2(6) . . . . ?
C14 N2 C9 C13 9.9(10) . . . . ?
N3 N2 C9 C8 10.0(9) . . . . ?
C14 N2 C9 C8 -172.9(6) . . . . ?
N1 C8 C9 N2 -3.0(9) . . . . ?
C10 C8 C9 N2 177.1(6) . . . . ?
N1 C8 C9 C13 174.3(6) . . . . ?
C10 C8 C9 C13 -5.7(9) . . . . ?
N1 C8 C10 C11 -177.1(6) . . . . ?
C9 C8 C10 C11 2.9(10) . . . . ?
C8 C10 C11 C12 0.0(10) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C10 C11 C12 C20 177.6(6) . . . . ?
C11 C12 C13 C9 -2.5(9) . . . . ?
C20 C12 C13 C9 179.5(6) . . . . ?
N2 C9 C13 C12 -177.4(6) . . . . ?
C8 C9 C13 C12 5.5(9) . . . . ?
N3 N2 C14 C19 39.1(10) . . . . ?
C9 N2 C14 C19 -138.2(8) . . . . ?
N3 N2 C14 C15 -134.6(7) . . . . ?
C9 N2 C14 C15 48.0(10) . . . . ?
C19 C14 C15 C16 6.5(13) . . . . ?
N2 C14 C15 C16 -179.9(7) . . . . ?
C14 C15 C16 C17 -3.3(14) . . . . ?
C15 C16 C17 C18 -0.1(17) . . . . ?
C16 C17 C18 C19 0.6(18) . . . . ?
C15 C14 C19 C18 -6.0(13) . . . . ?
N2 C14 C19 C18 -179.7(8) . . . . ?
C17 C18 C19 C14 2.5(15) . . . . ?
C23 N6 C20 N4 3.4(9) . . . . ?
C23 N6 C20 C12 -175.2(5) . . . . ?
C24 N4 C20 N6 -98.7(7) . . . . ?
C21 N4 C20 N6 61.6(7) . . . . ?
C24 N4 C20 C12 79.9(6) . . . . ?
C21 N4 C20 C12 -119.8(5) . . . . ?
C11 C12 C20 N6 18.7(9) . . . . ?
C13 C12 C20 N6 -163.4(6) . . . . ?
C11 C12 C20 N4 -160.0(6) . . . . ?
C13 C12 C20 N4 17.9(8) . . . . ?
C24 N4 C21 C30 -82.3(7) . . . . ?
C20 N4 C21 C30 117.9(6) . . . . ?
C24 N4 C21 C22 99.2(6) . . . . ?
C20 N4 C21 C22 -60.6(7) . . . . ?
C23 N5 C22 C33 -148.1(6) . . . . ?
C23 N5 C22 C21 34.4(9) . . . . ?
C30 C21 C22 N5 -179.5(6) . . . . ?
N4 C21 C22 N5 -0.9(9) . . . . ?
C30 C21 C22 C33 3.1(9) . . . . ?
N4 C21 C22 C33 -178.3(5) . . . . ?
C22 N5 C23 N6 6.8(10) . . . . ?
C22 N5 C23 C34 178.5(5) . . . . ?
C20 N6 C23 N5 -45.3(9) . . . . ?
C20 N6 C23 C34 142.7(6) . . . . ?
C20 N4 C24 C25 -2.7(8) . . . . ?
C21 N4 C24 C25 -160.9(5) . . . . ?
C20 N4 C24 C29 177.6(5) . . . . ?
C21 N4 C24 C29 19.4(8) . . . . ?
C29 C24 C25 C26 -1.0(8) . . . . ?
N4 C24 C25 C26 179.2(5) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 1.3(9) . . . . ?
C27 C28 C29 C24 -2.0(9) . . . . ?
C25 C24 C29 C28 1.9(8) . . . . ?
N4 C24 C29 C28 -178.4(5) . . . . ?
C22 C21 C30 C31 -2.7(10) . . . . ?
N4 C21 C30 C31 178.7(6) . . . . ?
C21 C30 C31 C32 1.6(11) . . . . ?
C21 C30 C31 C40 -177.9(7) . . . . ?
C30 C31 C32 C33 -1.0(11) . . . . ?
C40 C31 C32 C33 178.6(7) . . . . ?
C31 C32 C33 C22 1.4(10) . . . . ?
N5 C22 C33 C32 179.9(6) . . . . ?
C21 C22 C33 C32 -2.5(9) . . . . ?
N5 C23 C34 C35 -171.6(6) . . . . ?
N6 C23 C34 C35 1.3(9) . . . . ?
N5 C23 C34 C39 8.8(9) . . . . ?
N6 C23 C34 C39 -178.3(6) . . . . ?
C39 C34 C35 C36 0.1(11) . . . . ?
C23 C34 C35 C36 -179.5(7) . . . . ?
C34 C35 C36 C37 0.1(12) . . . . ?
C35 C36 C37 C38 -0.9(12) . . . . ?
C36 C37 C38 C39 1.5(11) . . . . ?
C37 C38 C39 C34 -1.3(10) . . . . ?
C35 C34 C39 C38 0.4(10) . . . . ?
C23 C34 C39 C38 -180.0(6) . . . . ?
C30 C31 C40 F2A -146.5(13) . . . . ?
C32 C31 C40 F2A 33.9(16) . . . . ?
C30 C31 C40 F1B 32.3(17) . . . . ?
C32 C31 C40 F1B -147.3(14) . . . . ?
C30 C31 C40 F1A 6.2(16) . . . . ?
C32 C31 C40 F1A -173.4(13) . . . . ?
C30 C31 C40 F3B -178.1(12) . . . . ?
C32 C31 C40 F3B 2.3(16) . . . . ?
C30 C31 C40 F3A 106.8(9) . . . . ?
C32 C31 C40 F3A -72.8(10) . . . . ?
C30 C31 C40 F2B -77.3(10) . . . . ?
C32 C31 C40 F2B 103.1(8) . . . . ?
