#------------------------------------------------------------------------------
#$Date: 2022-01-05 01:13:49 +0200 (Wed, 05 Jan 2022) $
#$Revision: 271797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565903.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_1565903
loop_
_publ_author_name
'Kumar, sharvan'
'Yoshida, Kohshi'
'Hattori, Yusuke'
'Higashino, Tomohiro'
'Imahori, Hiroshi'
'Seki, Shu'
_publ_section_title
;
 Facile Synthesis of Ambient Stable Pyreno[4,5-b]pyrrole Monoanion and
 Pyreno[4,5-b:9,10-b’]dipyrrole Dianion: From Serendipity to Design
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06070H
_journal_year                    2022
_chemical_formula_moiety         'C24 H6 N5 O2, C24 H20 P'
_chemical_formula_sum            'C48 H26 N5 O2 P'
_chemical_formula_weight         735.71
_chemical_melting_point          568.15
_chemical_name_common            'Dicarbonylpyrenopyrrole monoanion'
_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-2014
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                99.420(5)
_cell_angle_beta                 100.745(6)
_cell_angle_gamma                104.380(5)
_cell_formula_units_Z            2
_cell_length_a                   9.287(4)
_cell_length_b                   14.079(6)
_cell_length_c                   14.828(6)
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1799.6(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14684
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.013
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       Prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.048
_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     505
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0570
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5395
_reflns_number_total             7885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06070h2.cif
_cod_data_source_block           0714se
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '295 oC' was changed to
'568.15' -- it was converted from degrees Celsius (C) to kelvins (K).

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1565903
_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   0.963
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-3
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
C1 C 1.2571(3) 0.0314(2) 0.74358(18) 0.0525(7) Uani 1 1 d . . . . .
H1 H 1.2284 0.0668 0.7943 0.063 Uiso 1 1 calc R U . . .
C2 C 1.3386(3) -0.0373(2) 0.75920(19) 0.0525(7) Uani 1 1 d . . . . .
H2 H 1.3657 -0.0484 0.8208 0.063 Uiso 1 1 calc R U . . .
C3 C 1.3802(3) -0.08917(18) 0.68655(18) 0.0427(6) Uani 1 1 d . . . . .
C4 C 1.4678(3) -0.16132(19) 0.7058(2) 0.0513(7) Uani 1 1 d . . . . .
C5 C 1.5111(3) -0.22019(18) 0.6250(2) 0.0508(7) Uani 1 1 d . . . . .
C6 C 1.4669(3) -0.20071(17) 0.53089(19) 0.0423(6) Uani 1 1 d . . . . .
C7 C 1.5095(3) -0.25123(17) 0.4573(2) 0.0504(7) Uani 1 1 d . . . . .
H3 H 1.5658 -0.2977 0.4686 0.060 Uiso 1 1 calc R U . . .
C8 C 1.4717(3) -0.23536(18) 0.3676(2) 0.0501(7) Uani 1 1 d . . . . .
H4 H 1.5017 -0.2707 0.3174 0.060 Uiso 1 1 calc R U . . .
C9 C 1.3897(3) -0.16745(16) 0.35112(18) 0.0399(6) Uani 1 1 d . . . . .
H5 H 1.3630 -0.1566 0.2894 0.048 Uiso 1 1 calc R U . . .
C10 C 1.3462(2) -0.11507(15) 0.42436(16) 0.0320(5) Uani 1 1 d . . . . .
C11 C 1.2668(2) -0.04116(15) 0.41027(15) 0.0287(5) Uani 1 1 d . . . . .
C12 C 1.2236(2) 0.01393(15) 0.48407(15) 0.0286(5) Uani 1 1 d . . . . .
C13 C 1.2590(2) -0.00317(16) 0.57862(15) 0.0326(5) Uani 1 1 d . . . . .
C14 C 1.2181(3) 0.04814(18) 0.65423(16) 0.0406(6) Uani 1 1 d . . . . .
H6 H 1.1625 0.0952 0.6440 0.049 Uiso 1 1 calc R U . . .
C15 C 1.3397(2) -0.07500(16) 0.59395(16) 0.0338(5) Uani 1 1 d . . . . .
C16 C 1.3838(2) -0.13047(15) 0.51678(17) 0.0342(5) Uani 1 1 d . . . . .
O1 O 1.5063(2) -0.17516(15) 0.78448(15) 0.0742(6) Uani 1 1 d . . . . .
O2 O 1.5819(2) -0.28113(13) 0.64030(16) 0.0670(6) Uani 1 1 d . . . . .
C17 C 1.1561(2) 0.07983(15) 0.44361(15) 0.0276(5) Uani 1 1 d . . . . .
C18 C 1.1636(2) 0.06053(15) 0.34770(15) 0.0267(5) Uani 1 1 d . . . . .
N1 N 1.23079(19) -0.01370(13) 0.32822(12) 0.0299(4) Uani 1 1 d . . . . .
C19 C 1.0995(3) 0.15579(17) 0.48901(16) 0.0345(5) Uani 1 1 d . . . . .
N2 N 1.0543(2) 0.21697(15) 0.52712(15) 0.0454(5) Uani 1 1 d . . . . .
C20 C 1.1200(2) 0.11003(15) 0.27546(16) 0.0298(5) Uani 1 1 d . . . . .
C21 C 1.0609(3) 0.19436(18) 0.29708(17) 0.0381(6) Uani 1 1 d . . . . .
N3 N 1.0153(3) 0.26290(18) 0.30991(17) 0.0587(7) Uani 1 1 d . . . . .
C22 C 1.1342(2) 0.08787(16) 0.18412(16) 0.0317(5) Uani 1 1 d . . . . .
C23 C 1.0999(3) 0.15017(19) 0.12081(17) 0.0396(6) Uani 1 1 d . . . . .
N4 N 1.0728(3) 0.20142(19) 0.07068(17) 0.0599(6) Uani 1 1 d . . . . .
C24 C 1.1901(3) 0.00854(18) 0.14526(17) 0.0400(6) Uani 1 1 d . . . . .
N5 N 1.2314(3) -0.05302(17) 0.10648(16) 0.0591(7) Uani 1 1 d . . . . .
P1 P 0.63113(6) 0.46951(4) 0.20923(4) 0.02659(15) Uani 1 1 d . . . . .
C25 C 0.6939(2) 0.45593(15) 0.32691(15) 0.0279(5) Uani 1 1 d . . . . .
C26 C 0.7812(2) 0.39078(16) 0.34595(15) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.8044 0.3506 0.2958 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8338(2) 0.38478(17) 0.43786(16) 0.0361(5) Uani 1 1 d . . . . .
H8 H 0.8932 0.3404 0.4508 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8001(2) 0.44331(18) 0.51103(16) 0.0386(6) Uani 1 1 d . . . . .
H9 H 0.8362 0.4389 0.5740 0.046 Uiso 1 1 calc R U . . .
C29 C 0.7139(3) 0.50833(18) 0.49268(16) 0.0399(6) Uani 1 1 d . . . . .
H10 H 0.6920 0.5490 0.5431 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6596(3) 0.51414(17) 0.40112(16) 0.0358(5) Uani 1 1 d . . . . .
H11 H 0.5989 0.5578 0.3886 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4520(2) 0.49953(15) 0.19939(14) 0.0285(5) Uani 1 1 d . . . . .
C32 C 0.3380(2) 0.44360(16) 0.23498(15) 0.0337(5) Uani 1 1 d . . . . .
H12 H 0.3560 0.3916 0.2651 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1986(3) 0.46445(18) 0.22602(17) 0.0391(6) Uani 1 1 d . . . . .
H13 H 0.1206 0.4267 0.2501 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1729(3) 0.53981(19) 0.18226(17) 0.0408(6) Uani 1 1 d . . . . .
H14 H 0.0771 0.5538 0.1767 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2843(3) 0.59517(18) 0.14642(16) 0.0389(6) Uani 1 1 d . . . . .
H15 H 0.2651 0.6468 0.1161 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4254(3) 0.57504(16) 0.15490(15) 0.0331(5) Uani 1 1 d . . . . .
H16 H 0.5028 0.6128 0.1304 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7695(2) 0.57069(15) 0.18643(15) 0.0282(5) Uani 1 1 d . . . . .
C38 C 0.8607(2) 0.65064(16) 0.25938(17) 0.0370(6) Uani 1 1 d . . . . .
H17 H 0.8550 0.6501 0.3226 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9603(3) 0.73147(17) 0.23867(19) 0.0435(6) Uani 1 1 d . . . . .
H18 H 1.0219 0.7866 0.2880 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9697(3) 0.73184(18) 0.1476(2) 0.0462(7) Uani 1 1 d . . . . .
H19 H 1.0377 0.7875 0.1343 0.055 Uiso 1 1 calc R U . . .
C41 C 0.8815(3) 0.65238(18) 0.07478(18) 0.0417(6) Uani 1 1 d . . . . .
H20 H 0.8901 0.6529 0.0120 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7806(2) 0.57191(17) 0.09380(16) 0.0343(5) Uani 1 1 d . . . . .
H21 H 0.7188 0.5175 0.0439 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6049(2) 0.35839(15) 0.12187(14) 0.0280(5) Uani 1 1 d . . . . .
C44 C 0.4588(3) 0.30388(16) 0.06903(15) 0.0341(5) Uani 1 1 d . . . . .
H22 H 0.3726 0.3249 0.0795 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4398(3) 0.21860(18) 0.00088(17) 0.0435(6) Uani 1 1 d . . . . .
H23 H 0.3401 0.1813 -0.0354 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5638(3) 0.18766(18) -0.01462(17) 0.0448(6) Uani 1 1 d . . . . .
H24 H 0.5495 0.1290 -0.0613 0.054 Uiso 1 1 calc R U . . .
C47 C 0.7094(3) 0.24138(17) 0.03740(16) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.7947 0.2192 0.0269 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7311(2) 0.32753(16) 0.10479(15) 0.0328(5) Uani 1 1 d . . . . .
H26 H 0.8315 0.3656 0.1393 0.039 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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
C14 C1 C2 119.9(3) . . ?
C14 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C15 120.9(3) . . ?
C2 C3 C4 119.2(2) . . ?
C15 C3 C4 119.9(2) . . ?
O1 C4 C3 122.1(3) . . ?
O1 C4 C5 118.7(3) . . ?
C3 C4 C5 119.2(2) . . ?
O2 C5 C6 122.6(3) . . ?
O2 C5 C4 119.4(3) . . ?
C6 C5 C4 117.9(2) . . ?
C7 C6 C16 121.0(2) . . ?
C7 C6 C5 118.6(2) . . ?
C16 C6 C5 120.4(2) . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H3 119.5 . . ?
C8 C7 H3 119.5 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H4 120.2 . . ?
C9 C8 H4 120.2 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H5 119.8 . . ?
C10 C9 H5 119.8 . . ?
C9 C10 C16 120.7(2) . . ?
C9 C10 C11 121.7(2) . . ?
C16 C10 C11 117.5(2) . . ?
N1 C11 C12 112.66(19) . . ?
N1 C11 C10 124.7(2) . . ?
C12 C11 C10 122.6(2) . . ?
C17 C12 C11 105.31(19) . . ?
C17 C12 C13 134.5(2) . . ?
C11 C12 C13 120.2(2) . . ?
C14 C13 C15 119.3(2) . . ?
C14 C13 C12 122.8(2) . . ?
C15 C13 C12 117.9(2) . . ?
C1 C14 C13 121.0(3) . . ?
C1 C14 H6 119.5 . . ?
C13 C14 H6 119.5 . . ?
C3 C15 C13 118.3(2) . . ?
C3 C15 C16 120.8(2) . . ?
C13 C15 C16 120.9(2) . . ?
C10 C16 C6 117.2(2) . . ?
C10 C16 C15 120.9(2) . . ?
C6 C16 C15 121.8(2) . . ?
C12 C17 C18 105.51(17) . . ?
C12 C17 C19 128.0(2) . . ?
C18 C17 C19 126.4(2) . . ?
N1 C18 C20 118.75(19) . . ?
N1 C18 C17 111.54(19) . . ?
C20 C18 C17 129.62(19) . . ?
C11 N1 C18 104.99(17) . . ?
N2 C19 C17 178.9(3) . . ?
C22 C20 C18 125.99(19) . . ?
C22 C20 C21 114.5(2) . . ?
C18 C20 C21 119.42(19) . . ?
N3 C21 C20 176.3(3) . . ?
C20 C22 C24 125.5(2) . . ?
C20 C22 C23 120.2(2) . . ?
C24 C22 C23 114.2(2) . . ?
N4 C23 C22 179.2(3) . . ?
N5 C24 C22 173.9(3) . . ?
C37 P1 C25 109.25(10) . . ?
C37 P1 C43 108.30(10) . . ?
C25 P1 C43 113.16(10) . . ?
C37 P1 C31 108.91(10) . . ?
C25 P1 C31 108.30(10) . . ?
C43 P1 C31 108.84(10) . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 P1 121.03(16) . . ?
C30 C25 P1 119.45(17) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H7 120.0 . . ?
C25 C26 H7 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H8 119.9 . . ?
C28 C27 H8 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H9 119.9 . . ?
C27 C28 H9 119.9 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H10 120.0 . . ?
C28 C29 H10 120.0 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H11 119.9 . . ?
C25 C30 H11 119.9 . . ?
C36 C31 C32 120.24(19) . . ?
C36 C31 P1 120.82(16) . . ?
C32 C31 P1 118.91(17) . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H12 120.3 . . ?
C31 C32 H12 120.3 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H13 119.9 . . ?
C32 C33 H13 119.9 . . ?
C33 C34 C35 120.9(2) . . ?
C33 C34 H14 119.6 . . ?
C35 C34 H14 119.6 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H15 120.2 . . ?
C36 C35 H15 120.2 . . ?
C31 C36 C35 119.6(2) . . ?
C31 C36 H16 120.2 . . ?
C35 C36 H16 120.2 . . ?
C38 C37 C42 119.7(2) . . ?
C38 C37 P1 120.63(17) . . ?
C42 C37 P1 119.57(16) . . ?
C37 C38 C39 119.3(2) . . ?
C37 C38 H17 120.3 . . ?
C39 C38 H17 120.3 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H18 119.8 . . ?
C38 C39 H18 119.8 . . ?
C39 C40 C41 120.9(2) . . ?
C39 C40 H19 119.6 . . ?
C41 C40 H19 119.6 . . ?
C40 C41 C42 119.6(2) . . ?
C40 C41 H20 120.2 . . ?
C42 C41 H20 120.2 . . ?
C41 C42 C37 120.1(2) . . ?
C41 C42 H21 120.0 . . ?
C37 C42 H21 120.0 . . ?
C44 C43 C48 119.64(19) . . ?
C44 C43 P1 120.02(16) . . ?
C48 C43 P1 120.32(16) . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H22 120.2 . . ?
C43 C44 H22 120.2 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H23 119.7 . . ?
C44 C45 H23 119.7 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H24 119.9 . . ?
C47 C46 H24 119.9 . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H25 119.9 . . ?
C48 C47 H25 119.9 . . ?
C47 C48 C43 119.8(2) . . ?
C47 C48 H26 120.1 . . ?
C43 C48 H26 120.1 . . ?
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
C1 C14 1.381(3) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C15 1.414(3) . ?
C3 C4 1.481(4) . ?
C4 O1 1.217(3) . ?
C4 C5 1.518(4) . ?
C5 O2 1.228(3) . ?
C5 C6 1.469(4) . ?
C6 C7 1.378(4) . ?
C6 C16 1.415(3) . ?
C7 C8 1.381(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H4 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H5 0.9500 . ?
C10 C16 1.415(3) . ?
C10 C11 1.437(3) . ?
C11 N1 1.345(3) . ?
C11 C12 1.414(3) . ?
C12 C17 1.395(3) . ?
C12 C13 1.452(3) . ?
C13 C14 1.398(3) . ?
C13 C15 1.423(3) . ?
C14 H6 0.9500 . ?
C15 C16 1.459(3) . ?
C17 C18 1.421(3) . ?
C17 C19 1.431(3) . ?
C18 N1 1.363(3) . ?
C18 C20 1.421(3) . ?
C19 N2 1.160(3) . ?
C20 C22 1.377(3) . ?
C20 C21 1.442(3) . ?
C21 N3 1.148(3) . ?
C22 C24 1.428(3) . ?
C22 C23 1.431(3) . ?
C23 N4 1.154(3) . ?
C24 N5 1.146(3) . ?
P1 C37 1.791(2) . ?
P1 C25 1.791(2) . ?
P1 C43 1.793(2) . ?
P1 C31 1.802(2) . ?
C25 C26 1.395(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.383(3) . ?
C26 H7 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H8 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H9 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H10 0.9500 . ?
C30 H11 0.9500 . ?
C31 C36 1.388(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.385(3) . ?
C32 H12 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H13 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H14 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H15 0.9500 . ?
C36 H16 0.9500 . ?
C37 C38 1.393(3) . ?
C37 C42 1.399(3) . ?
C38 C39 1.394(3) . ?
C38 H17 0.9500 . ?
C39 C40 1.370(3) . ?
C39 H18 0.9500 . ?
C40 C41 1.381(3) . ?
C40 H19 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H20 0.9500 . ?
C42 H21 0.9500 . ?
C43 C44 1.390(3) . ?
C43 C48 1.399(3) . ?
C44 C45 1.387(3) . ?
C44 H22 0.9500 . ?
C45 C46 1.373(3) . ?
C45 H23 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H24 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H25 0.9500 . ?
C48 H26 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H7 N3 0.95 2.56 3.212(3) 126.4 .
C32 H12 O2 0.95 2.36 3.305(3) 171.7 2_756
C38 H17 N2 0.95 2.52 3.244(3) 133.5 2_766
C26 H7 N3 0.95 2.56 3.212(3) 126.4 .
C32 H12 O2 0.95 2.36 3.305(3) 171.7 2_756
C38 H17 N2 0.95 2.52 3.244(3) 133.5 2_766
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
C14 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C15 -0.8(4) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C2 C3 C4 O1 -1.1(4) . . . . ?
C15 C3 C4 O1 179.3(2) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C15 C3 C4 C5 -0.8(3) . . . . ?
O1 C4 C5 O2 1.0(3) . . . . ?
C3 C4 C5 O2 -179.0(2) . . . . ?
O1 C4 C5 C6 -178.6(2) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
O2 C5 C6 C7 -1.5(3) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
O2 C5 C6 C16 179.3(2) . . . . ?
C4 C5 C6 C16 -1.2(3) . . . . ?
C16 C6 C7 C8 -0.4(3) . . . . ?
C5 C6 C7 C8 -179.6(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C16 -0.4(3) . . . . ?
C8 C9 C10 C11 177.3(2) . . . . ?
C9 C10 C11 N1 -1.8(3) . . . . ?
C16 C10 C11 N1 176.02(18) . . . . ?
C9 C10 C11 C12 -179.01(19) . . . . ?
C16 C10 C11 C12 -1.2(3) . . . . ?
N1 C11 C12 C17 0.1(2) . . . . ?
C10 C11 C12 C17 177.61(18) . . . . ?
N1 C11 C12 C13 -177.66(17) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C17 C12 C13 C14 3.7(4) . . . . ?
C11 C12 C13 C14 -179.3(2) . . . . ?
C17 C12 C13 C15 -175.8(2) . . . . ?
C11 C12 C13 C15 1.1(3) . . . . ?
C2 C1 C14 C13 0.1(4) . . . . ?
C15 C13 C14 C1 1.1(3) . . . . ?
C12 C13 C14 C1 -178.4(2) . . . . ?
C2 C3 C15 C13 2.0(3) . . . . ?
C4 C3 C15 C13 -178.40(19) . . . . ?
C2 C3 C15 C16 -179.9(2) . . . . ?
C4 C3 C15 C16 -0.2(3) . . . . ?
C14 C13 C15 C3 -2.1(3) . . . . ?
C12 C13 C15 C3 177.44(18) . . . . ?
C14 C13 C15 C16 179.70(19) . . . . ?
C12 C13 C15 C16 -0.7(3) . . . . ?
C9 C10 C16 C6 0.1(3) . . . . ?
C11 C10 C16 C6 -177.76(18) . . . . ?
C9 C10 C16 C15 179.39(19) . . . . ?
C11 C10 C16 C15 1.6(3) . . . . ?
C7 C6 C16 C10 0.3(3) . . . . ?
C5 C6 C16 C10 179.54(19) . . . . ?
C7 C6 C16 C15 -179.0(2) . . . . ?
C5 C6 C16 C15 0.2(3) . . . . ?
C3 C15 C16 C10 -178.75(19) . . . . ?
C13 C15 C16 C10 -0.6(3) . . . . ?
C3 C15 C16 C6 0.6(3) . . . . ?
C13 C15 C16 C6 178.67(19) . . . . ?
C11 C12 C17 C18 -0.3(2) . . . . ?
C13 C12 C17 C18 177.0(2) . . . . ?
C11 C12 C17 C19 -176.7(2) . . . . ?
C13 C12 C17 C19 0.6(4) . . . . ?
C12 C17 C18 N1 0.4(2) . . . . ?
C19 C17 C18 N1 176.87(19) . . . . ?
C12 C17 C18 C20 -175.8(2) . . . . ?
C19 C17 C18 C20 0.7(4) . . . . ?
C12 C11 N1 C18 0.2(2) . . . . ?
C10 C11 N1 C18 -177.30(18) . . . . ?
C20 C18 N1 C11 176.30(18) . . . . ?
C17 C18 N1 C11 -0.4(2) . . . . ?
N1 C18 C20 C22 2.5(3) . . . . ?
C17 C18 C20 C22 178.5(2) . . . . ?
N1 C18 C20 C21 -174.74(19) . . . . ?
C17 C18 C20 C21 1.2(3) . . . . ?
C18 C20 C22 C24 2.4(4) . . . . ?
C21 C20 C22 C24 179.8(2) . . . . ?
C18 C20 C22 C23 -173.8(2) . . . . ?
C21 C20 C22 C23 3.6(3) . . . . ?
C37 P1 C25 C26 -91.77(19) . . . . ?
C43 P1 C25 C26 29.0(2) . . . . ?
C31 P1 C25 C26 149.73(17) . . . . ?
C37 P1 C25 C30 85.88(19) . . . . ?
C43 P1 C25 C30 -153.38(17) . . . . ?
C31 P1 C25 C30 -32.6(2) . . . . ?
C30 C25 C26 C27 -0.4(3) . . . . ?
P1 C25 C26 C27 177.24(16) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
P1 C25 C30 C29 -176.68(17) . . . . ?
C37 P1 C31 C36 16.4(2) . . . . ?
C25 P1 C31 C36 135.15(17) . . . . ?
C43 P1 C31 C36 -101.45(18) . . . . ?
C37 P1 C31 C32 -165.36(16) . . . . ?
C25 P1 C31 C32 -46.65(19) . . . . ?
C43 P1 C31 C32 76.76(19) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
P1 C31 C32 C33 -178.58(17) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
P1 C31 C36 C35 178.56(17) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C25 P1 C37 C38 -28.4(2) . . . . ?
C43 P1 C37 C38 -152.10(17) . . . . ?
C31 P1 C37 C38 89.68(19) . . . . ?
C25 P1 C37 C42 154.88(17) . . . . ?
C43 P1 C37 C42 31.2(2) . . . . ?
C31 P1 C37 C42 -87.00(18) . . . . ?
C42 C37 C38 C39 0.9(3) . . . . ?
P1 C37 C38 C39 -175.82(17) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C40 C41 C42 C37 -0.8(3) . . . . ?
C38 C37 C42 C41 -0.1(3) . . . . ?
P1 C37 C42 C41 176.58(17) . . . . ?
C37 P1 C43 C44 -126.37(19) . . . . ?
C25 P1 C43 C44 112.35(19) . . . . ?
C31 P1 C43 C44 -8.1(2) . . . . ?
C37 P1 C43 C48 52.0(2) . . . . ?
C25 P1 C43 C48 -69.3(2) . . . . ?
C31 P1 C43 C48 170.23(17) . . . . ?
C48 C43 C44 C45 1.0(3) . . . . ?
P1 C43 C44 C45 179.30(18) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C46 C47 C48 C43 1.8(4) . . . . ?
C44 C43 C48 C47 -1.9(3) . . . . ?
P1 C43 C48 C47 179.75(17) . . . . ?
