#------------------------------------------------------------------------------
#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565579.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_1565579
loop_
_publ_author_name
'Duan, Chunbo'
'Xin, Ying'
'Wang, Zicheng'
'Zhang, Jing'
'Han, Chunmiao'
'Xu, Hui'
_publ_section_title
;
 High-efficiency hyperfluorescent white light-emitting diodes based on
 high-concentration-doped TADF sensitizer matrices via spatial and
 energy gap effects.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              159
_journal_page_last               169
_journal_paper_doi               10.1039/d1sc05753g
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C40 H28 Cl2 N5 O P'
_chemical_formula_weight         696.54
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1zqdps
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-22 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.492(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7793(7)
_cell_length_b                   8.0735(2)
_cell_length_c                   26.4549(11)
_cell_measurement_temperature    295(2)
_cell_volume                     3383.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17348
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.9486
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+1.1289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                5939
_reflns_number_total             8468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc05753g2.cif
_cod_data_source_block           140303-jjl
_cod_depositor_comments
;
Adding full bibliography for 1565578--1565580.cif.

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C160 H112 Cl8 N20 O4 P4'
_cod_original_formula_weight         2786.18
_cod_original_formula_units_Z            1
_cod_database_code               1565579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.32642(3) 0.62888(5) 0.58875(2) 0.03618(12) Uani 1 1 d . . .
O26 O 0.29252(10) 0.79493(16) 0.58825(6) 0.0533(4) Uani 1 1 d . . .
N5 N 0.27758(9) 0.58181(18) 0.40426(6) 0.0357(3) Uani 1 1 d . . .
N7 N 0.16077(9) 0.41935(18) 0.37831(6) 0.0359(3) Uani 1 1 d . . .
N12 N 0.36971(10) 0.66482(19) 0.50611(6) 0.0389(3) Uani 1 1 d . . .
N19 N 0.24534(9) 0.50915(18) 0.47670(6) 0.0368(3) Uani 1 1 d . . .
N22 N 0.39531(9) 0.74240(18) 0.43260(7) 0.0383(3) Uani 1 1 d . . .
C11 C 0.23048(11) 0.5067(2) 0.42096(7) 0.0332(4) Uani 1 1 d . . .
C13 C 0.31478(11) 0.5903(2) 0.51593(7) 0.0340(4) Uani 1 1 d . . .
C15 C 0.43521(12) 0.6048(2) 0.64734(8) 0.0371(4) Uani 1 1 d . . .
C20 C 0.49317(13) 0.5085(3) 0.64377(9) 0.0518(5) Uani 1 1 d . . .
H20A H 0.4772 0.4530 0.6084 0.062 Uiso 1 1 calc R . .
C27 C 0.36658(13) 0.8119(2) 0.37531(9) 0.0412(4) Uani 1 1 d . . .
C29 C 0.14532(11) 0.3626(2) 0.32228(8) 0.0376(4) Uani 1 1 d . . .
C30 C 0.09331(11) 0.3619(2) 0.38397(8) 0.0374(4) Uani 1 1 d . . .
C32 C 0.26825(12) 0.4639(2) 0.59542(7) 0.0367(4) Uani 1 1 d . . .
C36 C 0.00497(14) 0.3154(3) 0.42111(11) 0.0563(5) Uani 1 1 d . . .
H36A H -0.0068 0.3290 0.4508 0.068 Uiso 1 1 calc R . .
C38 C 0.34575(11) 0.6588(2) 0.44821(8) 0.0347(4) Uani 1 1 d . . .
C44 C 0.50814(13) 0.8693(2) 0.43810(10) 0.0457(5) Uani 1 1 d . . .
C45 C 0.19291(13) 0.3794(3) 0.29655(8) 0.0460(4) Uani 1 1 d . . .
H45A H 0.2430 0.4395 0.3154 0.055 Uiso 1 1 calc R . .
C48 C 0.57518(15) 0.4945(3) 0.69285(11) 0.0642(6) Uani 1 1 d . . .
H48A H 0.6141 0.4298 0.6902 0.077 Uiso 1 1 calc R . .
C50 C 0.48232(12) 0.7818(2) 0.47132(9) 0.0408(4) Uani 1 1 d . . .
C51 C 0.42320(18) 0.9724(3) 0.32775(12) 0.0643(6) Uani 1 1 d . . .
H51A H 0.4682 1.0246 0.3289 0.077 Uiso 1 1 calc R . .
C52 C 0.14919(17) 0.3760(3) 0.59924(12) 0.0666(7) Uani 1 1 d . . .
H52A H 0.1016 0.4018 0.6001 0.080 Uiso 1 1 calc R . .
C53 C 0.07024(12) 0.2719(2) 0.29387(9) 0.0440(4) Uani 1 1 d . . .
C55 C 0.27659(17) 0.9008(3) 0.27462(11) 0.0654(6) Uani 1 1 d . . .
H55A H 0.2234 0.9059 0.2395 0.078 Uiso 1 1 calc R . .
C59 C 0.28993(13) 0.2989(2) 0.59651(8) 0.0440(4) Uani 1 1 d . . .
H59A H 0.3375 0.2722 0.5957 0.053 Uiso 1 1 calc R . .
C60 C 0.24135(15) 0.1742(3) 0.59881(9) 0.0532(5) Uani 1 1 d . . .
H60A H 0.2561 0.0638 0.5995 0.064 Uiso 1 1 calc R . .
C61 C 0.43547(14) 0.8898(2) 0.37811(10) 0.0467(5) Uani 1 1 d . . .
C63 C 0.08783(17) 0.2139(4) 0.21325(11) 0.0728(7) Uani 1 1 d . . .
H63A H 0.0691 0.1646 0.1764 0.087 Uiso 1 1 calc R . .
C64 C 0.03714(12) 0.2734(2) 0.33215(9) 0.0441(4) Uani 1 1 d . . .
C65 C -0.03565(14) 0.2047(3) 0.32538(11) 0.0593(6) Uani 1 1 d . . .
H65A H -0.0733 0.1453 0.2910 0.071 Uiso 1 1 calc R . .
C66 C 0.28614(14) 0.8180(3) 0.32387(9) 0.0504(5) Uani 1 1 d . . .
H66A H 0.2404 0.7686 0.3225 0.060 Uiso 1 1 calc R . .
C68 C 0.53855(13) 0.7421(3) 0.53125(10) 0.0514(5) Uani 1 1 d . . .
H68A H 0.5215 0.6826 0.5530 0.062 Uiso 1 1 calc R . .
C69 C 0.07774(13) 0.3851(3) 0.42921(9) 0.0484(5) Uani 1 1 d . . .
H69A H 0.1147 0.4451 0.4636 0.058 Uiso 1 1 calc R . .
C71 C 0.62125(14) 0.7951(3) 0.55707(12) 0.0613(6) Uani 1 1 d . . .
H71A H 0.6603 0.7717 0.5972 0.074 Uiso 1 1 calc R . .
C73 C 0.46040(14) 0.6858(3) 0.70078(9) 0.0525(5) Uani 1 1 d . . .
H73A H 0.4219 0.7505 0.7039 0.063 Uiso 1 1 calc R . .
C74 C 0.59181(15) 0.9201(3) 0.46550(13) 0.0589(6) Uani 1 1 d . . .
H74A H 0.6096 0.9789 0.4440 0.071 Uiso 1 1 calc R . .
C79 C 0.64721(15) 0.8824(3) 0.52444(14) 0.0666(7) Uani 1 1 d . . .
H79A H 0.7032 0.9156 0.5431 0.080 Uiso 1 1 calc R . .
C81 C 0.17110(16) 0.2140(3) 0.60013(10) 0.0612(6) Uani 1 1 d . . .
H81A H 0.1383 0.1302 0.6016 0.073 Uiso 1 1 calc R . .
C83 C 0.19743(14) 0.5012(3) 0.59710(10) 0.0523(5) Uani 1 1 d . . .
H83A H 0.1824 0.6111 0.5968 0.063 Uiso 1 1 calc R . .
C84 C 0.54220(16) 0.6708(3) 0.74919(10) 0.0648(6) Uani 1 1 d . . .
H84A H 0.5587 0.7257 0.7848 0.078 Uiso 1 1 calc R . .
C85 C 0.59918(15) 0.5756(3) 0.74516(10) 0.0636(6) Uani 1 1 d . . .
H85A H 0.6543 0.5658 0.7780 0.076 Uiso 1 1 calc R . .
C88 C -0.05077(14) 0.2262(3) 0.37025(12) 0.0634(6) Uani 1 1 d . . .
H88A H -0.0989 0.1804 0.3664 0.076 Uiso 1 1 calc R . .
C89 C 0.04153(15) 0.1978(3) 0.23882(10) 0.0644(6) Uani 1 1 d . . .
H89A H -0.0086 0.1380 0.2196 0.077 Uiso 1 1 calc R . .
C91 C 0.16266(15) 0.3031(3) 0.24181(10) 0.0605(6) Uani 1 1 d . . .
H91A H 0.1934 0.3119 0.2237 0.073 Uiso 1 1 calc R . .
C94 C 0.3443(2) 0.9759(3) 0.27651(12) 0.0746(7) Uani 1 1 d . . .
H94A H 0.3361 1.0293 0.2426 0.090 Uiso 1 1 calc R . .
Cl1 Cl 0.13588(5) 0.87693(10) 0.39886(4) 0.0886(2) Uani 1 1 d . . .
Cl3 Cl 0.06125(6) 0.84503(13) 0.47049(5) 0.1204(4) Uani 1 1 d . . .
C47 C 0.13745(16) 0.9403(3) 0.46243(12) 0.0692(7) Uani 1 1 d . . .
H47A H 0.1927 0.9168 0.4976 0.083 Uiso 1 1 calc R . .
H47B H 0.1290 1.0593 0.4605 0.083 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8TC02010H 2018
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
O26 P1 C32 113.09(9) . . ?
O26 P1 C15 113.00(8) . . ?
C32 P1 C15 107.84(8) . . ?
O26 P1 C13 109.54(8) . . ?
C32 P1 C13 103.93(8) . . ?
C15 P1 C13 108.99(8) . . ?
C11 N5 C38 114.95(14) . . ?
C11 N7 C29 126.13(15) . . ?
C11 N7 C30 125.86(15) . . ?
C29 N7 C30 107.93(14) . . ?
C13 N12 C38 112.63(15) . . ?
C13 N19 C11 113.81(15) . . ?
C38 N22 C50 126.33(15) . . ?
C38 N22 C27 125.50(15) . . ?
C50 N22 C27 108.09(15) . . ?
N5 C11 N19 125.06(16) . . ?
N5 C11 N7 118.10(15) . . ?
N19 C11 N7 116.85(15) . . ?
N19 C13 N12 127.52(16) . . ?
N19 C13 P1 114.62(13) . . ?
N12 C13 P1 117.17(13) . . ?
C20 C15 C73 118.97(18) . . ?
C20 C15 P1 125.15(14) . . ?
C73 C15 P1 115.83(15) . . ?
C15 C20 C48 120.09(19) . . ?
C15 C20 H20A 120.0 . . ?
C48 C20 H20A 120.0 . . ?
C66 C27 C61 121.48(18) . . ?
C66 C27 N22 130.42(17) . . ?
C61 C27 N22 108.00(17) . . ?
C45 C29 C53 121.09(17) . . ?
C45 C29 N7 130.75(17) . . ?
C53 C29 N7 108.11(16) . . ?
C69 C30 C64 121.16(18) . . ?
C69 C30 N7 130.90(17) . . ?
C64 C30 N7 107.92(16) . . ?
C83 C32 C59 118.89(18) . . ?
C83 C32 P1 119.18(14) . . ?
C59 C32 P1 121.88(14) . . ?
C88 C36 C69 122.1(2) . . ?
C88 C36 H36A 119.0 . . ?
C69 C36 H36A 119.0 . . ?
N5 C38 N12 125.91(16) . . ?
N5 C38 N22 116.94(15) . . ?
N12 C38 N22 117.15(15) . . ?
C74 C44 C50 119.7(2) . . ?
C74 C44 C61 132.4(2) . . ?
C50 C44 C61 107.83(17) . . ?
C91 C45 C29 117.3(2) . . ?
C91 C45 H45A 121.4 . . ?
C29 C45 H45A 121.4 . . ?
C85 C48 C20 120.3(2) . . ?
C85 C48 H48A 119.9 . . ?
C20 C48 H48A 119.9 . . ?
C68 C50 C44 121.65(18) . . ?
C68 C50 N22 130.15(18) . . ?
C44 C50 N22 108.16(17) . . ?
C94 C51 C61 119.4(2) . . ?
C94 C51 H51A 120.3 . . ?
C61 C51 H51A 120.3 . . ?
C81 C52 C83 120.2(2) . . ?
C81 C52 H52A 119.9 . . ?
C83 C52 H52A 119.9 . . ?
C89 C53 C29 120.1(2) . . ?
C89 C53 C64 131.9(2) . . ?
C29 C53 C64 107.98(16) . . ?
C94 C55 C66 121.6(2) . . ?
C94 C55 H55A 119.2 . . ?
C66 C55 H55A 119.2 . . ?
C60 C59 C32 120.45(19) . . ?
C60 C59 H59A 119.8 . . ?
C32 C59 H59A 119.8 . . ?
C81 C60 C59 119.7(2) . . ?
C81 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C51 C61 C27 119.3(2) . . ?
C51 C61 C44 132.8(2) . . ?
C27 C61 C44 107.86(17) . . ?
C89 C63 C91 120.5(2) . . ?
C89 C63 H63A 119.7 . . ?
C91 C63 H63A 119.7 . . ?
C65 C64 C30 120.1(2) . . ?
C65 C64 C53 131.9(2) . . ?
C30 C64 C53 108.04(17) . . ?
C88 C65 C64 118.9(2) . . ?
C88 C65 H65A 120.6 . . ?
C64 C65 H65A 120.6 . . ?
C55 C66 C27 117.5(2) . . ?
C55 C66 H66A 121.3 . . ?
C27 C66 H66A 121.3 . . ?
C71 C68 C50 117.0(2) . . ?
C71 C68 H68A 121.5 . . ?
C50 C68 H68A 121.5 . . ?
C36 C69 C30 117.3(2) . . ?
C36 C69 H69A 121.3 . . ?
C30 C69 H69A 121.3 . . ?
C68 C71 C79 121.6(2) . . ?
C68 C71 H71A 119.2 . . ?
C79 C71 H71A 119.2 . . ?
C84 C73 C15 120.3(2) . . ?
C84 C73 H73A 119.9 . . ?
C15 C73 H73A 119.9 . . ?
C79 C74 C44 118.9(2) . . ?
C79 C74 H74A 120.6 . . ?
C44 C74 H74A 120.6 . . ?
C74 C79 C71 121.1(2) . . ?
C74 C79 H79A 119.5 . . ?
C71 C79 H79A 119.5 . . ?
C52 C81 C60 120.4(2) . . ?
C52 C81 H81A 119.8 . . ?
C60 C81 H81A 119.8 . . ?
C52 C83 C32 120.3(2) . . ?
C52 C83 H83A 119.9 . . ?
C32 C83 H83A 119.9 . . ?
C85 C84 C73 120.3(2) . . ?
C85 C84 H84A 119.8 . . ?
C73 C84 H84A 119.8 . . ?
C84 C85 C48 120.1(2) . . ?
C84 C85 H85A 120.0 . . ?
C48 C85 H85A 120.0 . . ?
C65 C88 C36 120.5(2) . . ?
C65 C88 H88A 119.8 . . ?
C36 C88 H88A 119.8 . . ?
C63 C89 C53 119.2(2) . . ?
C63 C89 H89A 120.4 . . ?
C53 C89 H89A 120.4 . . ?
C45 C91 C63 121.8(2) . . ?
C45 C91 H91A 119.1 . . ?
C63 C91 H91A 119.1 . . ?
C51 C94 C55 120.7(2) . . ?
C51 C94 H94A 119.7 . . ?
C55 C94 H94A 119.7 . . ?
Cl3 C47 Cl1 113.61(15) . . ?
Cl3 C47 H47A 108.8 . . ?
Cl1 C47 H47A 108.8 . . ?
Cl3 C47 H47B 108.8 . . ?
Cl1 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
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
P1 O26 1.4812(13) . ?
P1 C32 1.7908(19) . ?
P1 C15 1.7923(19) . ?
P1 C13 1.8447(17) . ?
N5 C11 1.329(2) . ?
N5 C38 1.334(2) . ?
N7 C11 1.377(2) . ?
N7 C29 1.425(2) . ?
N7 C30 1.430(2) . ?
N12 C13 1.335(2) . ?
N12 C38 1.346(2) . ?
N19 C13 1.324(2) . ?
N19 C11 1.346(2) . ?
N22 C38 1.380(2) . ?
N22 C50 1.422(2) . ?
N22 C27 1.423(2) . ?
C15 C20 1.382(3) . ?
C15 C73 1.390(2) . ?
C20 C48 1.386(3) . ?
C20 H20A 0.9300 . ?
C27 C66 1.388(3) . ?
C27 C61 1.404(3) . ?
C29 C45 1.391(3) . ?
C29 C53 1.397(3) . ?
C30 C69 1.389(3) . ?
C30 C64 1.396(3) . ?
C32 C83 1.387(3) . ?
C32 C59 1.388(2) . ?
C36 C88 1.383(3) . ?
C36 C69 1.384(3) . ?
C36 H36A 0.9300 . ?
C44 C74 1.393(3) . ?
C44 C50 1.401(3) . ?
C44 C61 1.443(3) . ?
C45 C91 1.384(3) . ?
C45 H45A 0.9300 . ?
C48 C85 1.370(3) . ?
C48 H48A 0.9300 . ?
C50 C68 1.390(3) . ?
C51 C94 1.369(4) . ?
C51 C61 1.394(3) . ?
C51 H51A 0.9300 . ?
C52 C81 1.367(3) . ?
C52 C83 1.379(3) . ?
C52 H52A 0.9300 . ?
C53 C89 1.388(3) . ?
C53 C64 1.445(3) . ?
C55 C94 1.386(4) . ?
C55 C66 1.387(3) . ?
C55 H55A 0.9300 . ?
C59 C60 1.382(3) . ?
C59 H59A 0.9300 . ?
C60 C81 1.376(3) . ?
C60 H60A 0.9300 . ?
C63 C89 1.365(4) . ?
C63 C91 1.387(3) . ?
C63 H63A 0.9300 . ?
C64 C65 1.395(3) . ?
C65 C88 1.372(3) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C68 C71 1.386(3) . ?
C68 H68A 0.9300 . ?
C69 H69A 0.9300 . ?
C71 C79 1.390(4) . ?
C71 H71A 0.9300 . ?
C73 C84 1.379(3) . ?
C73 H73A 0.9300 . ?
C74 C79 1.365(4) . ?
C74 H74A 0.9300 . ?
C79 H79A 0.9300 . ?
C81 H81A 0.9300 . ?
C83 H83A 0.9300 . ?
C84 C85 1.367(4) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9300 . ?
C88 H88A 0.9300 . ?
C89 H89A 0.9300 . ?
C91 H91A 0.9300 . ?
C94 H94A 0.9300 . ?
Cl1 C47 1.743(3) . ?
Cl3 C47 1.736(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
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
C38 N5 C11 N19 2.5(2) . . . . ?
C38 N5 C11 N7 -177.62(15) . . . . ?
C13 N19 C11 N5 -2.3(2) . . . . ?
C13 N19 C11 N7 177.80(14) . . . . ?
C29 N7 C11 N5 18.2(2) . . . . ?
C30 N7 C11 N5 -165.48(15) . . . . ?
C29 N7 C11 N19 -161.98(16) . . . . ?
C30 N7 C11 N19 14.4(2) . . . . ?
C11 N19 C13 N12 -0.9(3) . . . . ?
C11 N19 C13 P1 169.26(12) . . . . ?
C38 N12 C13 N19 3.4(3) . . . . ?
C38 N12 C13 P1 -166.55(12) . . . . ?
O26 P1 C13 N19 -94.27(14) . . . . ?
C32 P1 C13 N19 26.85(15) . . . . ?
C15 P1 C13 N19 141.63(13) . . . . ?
O26 P1 C13 N12 76.96(15) . . . . ?
C32 P1 C13 N12 -161.92(13) . . . . ?
C15 P1 C13 N12 -47.13(15) . . . . ?
O26 P1 C15 C20 -147.46(17) . . . . ?
C32 P1 C15 C20 86.80(18) . . . . ?
C13 P1 C15 C20 -25.43(19) . . . . ?
O26 P1 C15 C73 35.15(18) . . . . ?
C32 P1 C15 C73 -90.59(16) . . . . ?
C13 P1 C15 C73 157.18(15) . . . . ?
C73 C15 C20 C48 -0.4(3) . . . . ?
P1 C15 C20 C48 -177.70(18) . . . . ?
C38 N22 C27 C66 2.0(3) . . . . ?
C50 N22 C27 C66 -175.0(2) . . . . ?
C38 N22 C27 C61 178.41(16) . . . . ?
C50 N22 C27 C61 1.4(2) . . . . ?
C11 N7 C29 C45 -0.5(3) . . . . ?
C30 N7 C29 C45 -177.38(19) . . . . ?
C11 N7 C29 C53 176.80(16) . . . . ?
C30 N7 C29 C53 -0.10(19) . . . . ?
C11 N7 C30 C69 4.2(3) . . . . ?
C29 N7 C30 C69 -178.88(19) . . . . ?
C11 N7 C30 C64 -177.57(16) . . . . ?
C29 N7 C30 C64 -0.66(19) . . . . ?
O26 P1 C32 C83 2.47(18) . . . . ?
C15 P1 C32 C83 128.15(16) . . . . ?
C13 P1 C32 C83 -116.25(16) . . . . ?
O26 P1 C32 C59 179.78(14) . . . . ?
C15 P1 C32 C59 -54.53(17) . . . . ?
C13 P1 C32 C59 61.07(17) . . . . ?
C11 N5 C38 N12 0.5(3) . . . . ?
C11 N5 C38 N22 -178.30(15) . . . . ?
C13 N12 C38 N5 -3.1(3) . . . . ?
C13 N12 C38 N22 175.63(15) . . . . ?
C50 N22 C38 N5 -156.27(16) . . . . ?
C27 N22 C38 N5 27.3(2) . . . . ?
C50 N22 C38 N12 24.8(2) . . . . ?
C27 N22 C38 N12 -151.57(17) . . . . ?
C53 C29 C45 C91 0.1(3) . . . . ?
N7 C29 C45 C91 177.12(19) . . . . ?
C15 C20 C48 C85 0.2(4) . . . . ?
C74 C44 C50 C68 -0.8(3) . . . . ?
C61 C44 C50 C68 179.86(17) . . . . ?
C74 C44 C50 N22 -178.77(16) . . . . ?
C61 C44 C50 N22 1.9(2) . . . . ?
C38 N22 C50 C68 3.3(3) . . . . ?
C27 N22 C50 C68 -179.80(19) . . . . ?
C38 N22 C50 C44 -179.03(16) . . . . ?
C27 N22 C50 C44 -2.09(19) . . . . ?
C45 C29 C53 C89 -0.5(3) . . . . ?
N7 C29 C53 C89 -178.11(19) . . . . ?
C45 C29 C53 C64 178.39(17) . . . . ?
N7 C29 C53 C64 0.8(2) . . . . ?
C83 C32 C59 C60 0.4(3) . . . . ?
P1 C32 C59 C60 -176.89(15) . . . . ?
C32 C59 C60 C81 -0.1(3) . . . . ?
C94 C51 C61 C27 0.0(3) . . . . ?
C94 C51 C61 C44 -177.2(2) . . . . ?
C66 C27 C61 C51 -1.3(3) . . . . ?
N22 C27 C61 C51 -178.12(18) . . . . ?
C66 C27 C61 C44 176.53(17) . . . . ?
N22 C27 C61 C44 -0.3(2) . . . . ?
C74 C44 C61 C51 -2.8(4) . . . . ?
C50 C44 C61 C51 176.4(2) . . . . ?
C74 C44 C61 C27 179.8(2) . . . . ?
C50 C44 C61 C27 -1.0(2) . . . . ?
C69 C30 C64 C65 -0.8(3) . . . . ?
N7 C30 C64 C65 -179.18(17) . . . . ?
C69 C30 C64 C53 179.58(17) . . . . ?
N7 C30 C64 C53 1.2(2) . . . . ?
C89 C53 C64 C65 -2.1(4) . . . . ?
C29 C53 C64 C65 179.2(2) . . . . ?
C89 C53 C64 C30 177.5(2) . . . . ?
C29 C53 C64 C30 -1.2(2) . . . . ?
C30 C64 C65 C88 0.2(3) . . . . ?
C53 C64 C65 C88 179.7(2) . . . . ?
C94 C55 C66 C27 -0.5(4) . . . . ?
C61 C27 C66 C55 1.6(3) . . . . ?
N22 C27 C66 C55 177.6(2) . . . . ?
C44 C50 C68 C71 1.0(3) . . . . ?
N22 C50 C68 C71 178.42(18) . . . . ?
C88 C36 C69 C30 -0.1(3) . . . . ?
C64 C30 C69 C36 0.7(3) . . . . ?
N7 C30 C69 C36 178.75(18) . . . . ?
C50 C68 C71 C79 -0.8(3) . . . . ?
C20 C15 C73 C84 0.4(3) . . . . ?
P1 C15 C73 C84 178.00(18) . . . . ?
C50 C44 C74 C79 0.4(3) . . . . ?
C61 C44 C74 C79 179.5(2) . . . . ?
C44 C74 C79 C71 -0.2(3) . . . . ?
C68 C71 C79 C74 0.4(3) . . . . ?
C83 C52 C81 C60 -0.1(4) . . . . ?
C59 C60 C81 C52 -0.1(3) . . . . ?
C81 C52 C83 C32 0.4(4) . . . . ?
C59 C32 C83 C52 -0.6(3) . . . . ?
P1 C32 C83 C52 176.80(18) . . . . ?
C15 C73 C84 C85 -0.3(4) . . . . ?
C73 C84 C85 C48 0.0(4) . . . . ?
C20 C48 C85 C84 0.0(4) . . . . ?
C64 C65 C88 C36 0.4(3) . . . . ?
C69 C36 C88 C65 -0.4(4) . . . . ?
C91 C63 C89 C53 0.0(4) . . . . ?
C29 C53 C89 C63 0.5(3) . . . . ?
C64 C53 C89 C63 -178.2(2) . . . . ?
C29 C45 C91 C63 0.3(3) . . . . ?
C89 C63 C91 C45 -0.4(4) . . . . ?
C61 C51 C94 C55 1.1(4) . . . . ?
C66 C55 C94 C51 -0.8(4) . . . . ?
