#------------------------------------------------------------------------------
#$Date: 2021-10-01 01:18:43 +0300 (Fri, 01 Oct 2021) $
#$Revision: 269407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564783.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_1564783
loop_
_publ_author_name
'Sadowski, Bartłomiej'
'Kaliszewska, Marzena'
'Poronik, Yevgen M.'
'Czichy, Małgorzata'
'Janasik, Patryk'
'Banasiewicz, Marzena'
'Mierzwa, Dominik'
'Gadomski, Wojciech'
'Lohrey, Trevor D.'
'Clark, John A.'
'Łapkowski, Mieczysław'
'Kozankiewicz, Bolesław'
'Vullev, Valentine I.'
'Sobolewski, Andrzej L.'
'Piatkowski, Piotr'
'Gryko, Daniel T.'
_publ_section_title
;
 Potent strategy towards strongly emissive nitroaromatics through a weakly
 electron-deficient core
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03670J
_journal_year                    2021
_chemical_formula_sum            'C38 H41 N3 O4'
_chemical_formula_weight         603.74
_chemical_name_systematic        BS748
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-07-25 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1693(2)
_cell_length_b                   7.8436(4)
_cell_length_c                   28.7267(2)
_cell_measurement_reflns_used    57909
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.00
_cell_measurement_theta_min      2.41
_cell_volume                     6252.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.29
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            145868
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         5.854
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             2576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0537
_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)+(0.0468P)²+5.4747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10704
_reflns_number_total             11425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03670j2.cif
_cod_data_source_block           bs748
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564783
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
O3 O 0.56738(5) 0.45985(18) 0.18488(5) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.63793(6) 0.5469(2) 0.21933(6) 0.0426(4) Uani 1 1 d . . . . .
N3 N 0.60236(6) 0.4550(2) 0.21708(6) 0.0295(4) Uani 1 1 d . . . . .
O2 O 0.50053(5) 0.10522(19) 0.12999(5) 0.0297(3) Uani 1 1 d . . . . .
O1 O 0.55386(5) 0.37881(19) -0.05136(5) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.57654(6) 0.17138(19) 0.12031(5) 0.0210(3) Uani 1 1 d . . . . .
N1 N 0.48018(6) 0.2903(2) -0.04146(5) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.52913(7) 0.3184(2) -0.02451(6) 0.0231(4) Uani 1 1 d . . . . .
C15 C 0.58063(7) 0.0725(2) 0.20648(6) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.59986(7) 0.3395(3) 0.25696(7) 0.0264(4) Uani 1 1 d . . . . .
C32 C 0.63137(7) 0.3768(2) 0.02229(7) 0.0249(4) Uani 1 1 d . . . . .
H32A H 0.6569 0.4234 0.0470 0.030 Uiso 1 1 calc R U . . .
H32B H 0.6168 0.4735 0.0028 0.030 Uiso 1 1 calc R U . . .
C4 C 0.44795(7) 0.2166(2) -0.01584(6) 0.0222(4) Uani 1 1 d . . . . .
C16 C 0.56233(7) -0.0905(2) 0.20444(7) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.5582 -0.1508 0.1753 0.030 Uiso 1 1 calc R U . . .
C12 C 0.60087(7) 0.1415(2) 0.16609(6) 0.0228(4) Uani 1 1 d . . . . .
C6 C 0.51093(7) 0.1971(2) 0.05271(6) 0.0207(4) Uani 1 1 d . . . . .
C10 C 0.60878(7) 0.2421(2) 0.09360(7) 0.0227(4) Uani 1 1 d . . . . .
C13 C 0.64792(7) 0.1886(3) 0.16745(7) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.6729 0.1799 0.1942 0.032 Uiso 1 1 calc R U . . .
C38 C 0.75192(7) 0.3112(3) -0.08926(7) 0.0319(5) Uani 1 1 d . . . . .
H38A H 0.7438 0.4299 -0.0993 0.038 Uiso 1 1 calc R U . . .
H38B H 0.7803 0.3157 -0.0636 0.038 Uiso 1 1 calc R U . . .
C19 C 0.57595(7) 0.0786(3) 0.29124(6) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.65320(7) 0.2521(3) 0.12261(7) 0.0273(4) Uani 1 1 d . . . . .
H14 H 0.6821 0.2940 0.1140 0.033 Uiso 1 1 calc R U . . .
C25 C 0.42360(7) 0.1059(2) 0.05691(7) 0.0237(4) Uani 1 1 d . . . . .
H25A H 0.4363 0.0113 0.0783 0.028 Uiso 1 1 calc R U . . .
H25B H 0.3974 0.0597 0.0328 0.028 Uiso 1 1 calc R U . . .
C9 C 0.52682(7) 0.1537(2) 0.10334(6) 0.0219(4) Uani 1 1 d . . . . .
C18 C 0.55716(7) -0.0891(3) 0.28705(7) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.5498 -0.1456 0.3142 0.032 Uiso 1 1 calc R U . . .
C2 C 0.40984(8) 0.2767(3) -0.09012(7) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.3855 0.2866 -0.1173 0.036 Uiso 1 1 calc R U . . .
C5 C 0.46324(7) 0.1717(2) 0.03271(6) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.58567(6) 0.1651(2) 0.24989(6) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.59321(7) 0.2945(2) 0.04578(6) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.54953(7) -0.1703(3) 0.24443(7) 0.0273(4) Uani 1 1 d . . . . .
H17 H 0.5356 -0.2809 0.2417 0.033 Uiso 1 1 calc R U . . .
C27 C 0.35894(7) 0.1861(3) 0.10567(7) 0.0270(4) Uani 1 1 d . . . . .
H27A H 0.3307 0.1813 0.0799 0.032 Uiso 1 1 calc R U . . .
H27B H 0.3647 0.0697 0.1188 0.032 Uiso 1 1 calc R U . . .
C26 C 0.40288(7) 0.2439(2) 0.08555(7) 0.0253(4) Uani 1 1 d . . . . .
H26A H 0.4283 0.2802 0.1119 0.030 Uiso 1 1 calc R U . . .
H26B H 0.3939 0.3442 0.0650 0.030 Uiso 1 1 calc R U . . .
C1 C 0.45653(8) 0.3273(3) -0.08656(7) 0.0284(4) Uani 1 1 d . . . . .
H1 H 0.4705 0.3791 -0.1109 0.034 Uiso 1 1 calc R U . . .
C23 C 0.60740(8) 0.4175(3) 0.30016(7) 0.0336(5) Uani 1 1 d . . . . .
H23 H 0.6180 0.5326 0.3031 0.040 Uiso 1 1 calc R U . . .
C37 C 0.70999(8) 0.2361(3) -0.06964(8) 0.0319(5) Uani 1 1 d . . . . .
H37A H 0.7189 0.1198 -0.0578 0.038 Uiso 1 1 calc R U . . .
H37B H 0.6821 0.2255 -0.0957 0.038 Uiso 1 1 calc R U . . .
C7 C 0.54574(7) 0.2690(2) 0.02534(6) 0.0211(4) Uani 1 1 d . . . . .
C28 C 0.34787(7) 0.3049(3) 0.14423(7) 0.0309(4) Uani 1 1 d . . . . .
H28A H 0.3427 0.4209 0.1308 0.037 Uiso 1 1 calc R U . . .
H28B H 0.3766 0.3095 0.1695 0.037 Uiso 1 1 calc R U . . .
C21 C 0.58373(7) 0.1623(3) 0.33582(7) 0.0308(5) Uani 1 1 d . . . . .
H21 H 0.5779 0.1024 0.3630 0.037 Uiso 1 1 calc R U . . .
C34 C 0.65443(7) 0.2548(3) -0.00903(7) 0.0276(4) Uani 1 1 d . . . . .
H34A H 0.6676 0.1548 0.0100 0.033 Uiso 1 1 calc R U . . .
H34B H 0.6293 0.2133 -0.0350 0.033 Uiso 1 1 calc R U . . .
C3 C 0.40403(7) 0.2065(3) -0.04586(7) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.3751 0.1607 -0.0382 0.032 Uiso 1 1 calc R U . . .
C30 C 0.30028(8) 0.3669(3) 0.20955(8) 0.0338(5) Uani 1 1 d . . . . .
H30A H 0.3295 0.3497 0.2337 0.041 Uiso 1 1 calc R U . . .
H30B H 0.2993 0.4884 0.2001 0.041 Uiso 1 1 calc R U . . .
C22 C 0.59945(8) 0.3265(3) 0.34028(7) 0.0354(5) Uani 1 1 d . . . . .
H22 H 0.6050 0.3796 0.3705 0.042 Uiso 1 1 calc R U . . .
C35 C 0.69453(7) 0.3389(3) -0.02991(7) 0.0290(4) Uani 1 1 d . . . . .
H35A H 0.7228 0.3555 -0.0045 0.035 Uiso 1 1 calc R U . . .
H35B H 0.6836 0.4528 -0.0421 0.035 Uiso 1 1 calc R U . . .
C29 C 0.30438(8) 0.2579(3) 0.16662(7) 0.0321(5) Uani 1 1 d . . . . .
H29A H 0.2747 0.2714 0.1428 0.039 Uiso 1 1 calc R U . . .
H29B H 0.3069 0.1365 0.1762 0.039 Uiso 1 1 calc R U . . .
C41 C 0.80806(8) 0.2915(4) -0.14843(8) 0.0424(6) Uani 1 1 d . . . . .
H41A H 0.8006 0.4095 -0.1583 0.064 Uiso 1 1 calc R U . . .
H41B H 0.8148 0.2251 -0.1754 0.064 Uiso 1 1 calc R U . . .
H41C H 0.8363 0.2897 -0.1232 0.064 Uiso 1 1 calc R U . . .
C40 C 0.76568(9) 0.2152(3) -0.13050(9) 0.0409(5) Uani 1 1 d . . . . .
H40A H 0.7734 0.0959 -0.1208 0.049 Uiso 1 1 calc R U . . .
H40B H 0.7377 0.2130 -0.1566 0.049 Uiso 1 1 calc R U . . .
C31 C 0.25622(8) 0.3281(3) 0.23157(8) 0.0389(5) Uani 1 1 d . . . . .
H31A H 0.2270 0.3538 0.2088 0.058 Uiso 1 1 calc R U . . .
H31B H 0.2569 0.3982 0.2599 0.058 Uiso 1 1 calc R U . . .
H31C H 0.2563 0.2072 0.2402 0.058 Uiso 1 1 calc R U . . .
O1A O 0.57694(5) 0.15964(17) 0.45462(4) 0.0252(3) Uani 1 1 d . . . . .
N1A N 0.49799(6) 0.18300(19) 0.45959(5) 0.0220(3) Uani 1 1 d . . . . .
N2A N 0.57523(5) 0.3722(2) 0.62250(5) 0.0213(3) Uani 1 1 d . . . . .
O3A O 0.55739(6) 0.09158(18) 0.68385(5) 0.0332(3) Uani 1 1 d . . . . .
O2A O 0.49559(5) 0.4055(2) 0.62455(5) 0.0336(3) Uani 1 1 d . . . . .
C7A C 0.55667(7) 0.2546(2) 0.52853(6) 0.0206(4) Uani 1 1 d . . . . .
N3A N 0.58822(6) 0.0993(2) 0.71973(6) 0.0302(4) Uani 1 1 d . . . . .
C10A C 0.61236(7) 0.3076(2) 0.60085(7) 0.0229(4) Uani 1 1 d . . . . .
C4A C 0.46044(7) 0.2474(2) 0.48028(6) 0.0215(4) Uani 1 1 d . . . . .
C3A C 0.41852(7) 0.2203(2) 0.44851(6) 0.0250(4) Uani 1 1 d . . . . .
H3A H 0.3870 0.2520 0.4527 0.030 Uiso 1 1 calc R U . . .
C2A C 0.43088(7) 0.1367(2) 0.40842(7) 0.0265(4) Uani 1 1 d . . . . .
H2A H 0.4090 0.1007 0.3813 0.032 Uiso 1 1 calc R U . . .
C11A C 0.60308(7) 0.2468(2) 0.55336(6) 0.0213(4) Uani 1 1 d . . . . .
C16A C 0.55037(7) 0.6449(2) 0.70043(7) 0.0252(4) Uani 1 1 d . . . . .
H16A H 0.5513 0.7043 0.6718 0.030 Uiso 1 1 calc R U . . .
O4A O 0.62439(6) 0.0100(2) 0.72699(6) 0.0440(4) Uani 1 1 d . . . . .
C14A C 0.65401(7) 0.3112(3) 0.63375(7) 0.0261(4) Uani 1 1 d . . . . .
H14A H 0.6851 0.2762 0.6288 0.031 Uiso 1 1 calc R U . . .
C8A C 0.54676(7) 0.1960(2) 0.47911(6) 0.0221(4) Uani 1 1 d . . . . .
C29A C 0.32278(7) 0.1985(3) 0.64142(7) 0.0286(4) Uani 1 1 d . . . . .
H29C H 0.3112 0.3153 0.6462 0.034 Uiso 1 1 calc R U . . .
H29D H 0.3574 0.1934 0.6555 0.034 Uiso 1 1 calc R U . . .
C24A C 0.57927(7) 0.2162(2) 0.75746(7) 0.0247(4) Uani 1 1 d . . . . .
C12A C 0.59397(7) 0.4107(2) 0.66936(6) 0.0227(4) Uani 1 1 d . . . . .
C9A C 0.52631(7) 0.3694(2) 0.60133(6) 0.0235(4) Uani 1 1 d . . . . .
C19A C 0.54854(7) 0.4771(2) 0.78548(6) 0.0229(4) Uani 1 1 d . . . . .
C17A C 0.53192(7) 0.7279(2) 0.73658(7) 0.0250(4) Uani 1 1 d . . . . .
H17A H 0.5196 0.8406 0.7319 0.030 Uiso 1 1 calc R U . . .
C15A C 0.56722(6) 0.4806(2) 0.70504(6) 0.0214(4) Uani 1 1 d . . . . .
C6A C 0.51674(7) 0.3162(2) 0.55097(6) 0.0207(4) Uani 1 1 d . . . . .
C18A C 0.53161(7) 0.6467(2) 0.77860(7) 0.0244(4) Uani 1 1 d . . . . .
H18A H 0.5199 0.7045 0.8034 0.029 Uiso 1 1 calc R U . . .
C32A C 0.64634(7) 0.1714(2) 0.53611(7) 0.0236(4) Uani 1 1 d . . . . .
H32C H 0.6351 0.0788 0.5135 0.028 Uiso 1 1 calc R U . . .
H32D H 0.6679 0.1198 0.5633 0.028 Uiso 1 1 calc R U . . .
C20A C 0.56507(7) 0.3891(2) 0.74757(6) 0.0212(4) Uani 1 1 d . . . . .
C21A C 0.54989(7) 0.3961(3) 0.82966(7) 0.0285(4) Uani 1 1 d . . . . .
H21A H 0.5391 0.4566 0.8545 0.034 Uiso 1 1 calc R U . . .
C5A C 0.47009(7) 0.3189(2) 0.52685(6) 0.0208(4) Uani 1 1 d . . . . .
C33A C 0.67556(7) 0.2992(2) 0.51212(7) 0.0252(4) Uani 1 1 d . . . . .
H33A H 0.6582 0.3242 0.4799 0.030 Uiso 1 1 calc R U . . .
H33B H 0.6789 0.4072 0.5302 0.030 Uiso 1 1 calc R U . . .
C26A C 0.39919(7) 0.2531(2) 0.56886(7) 0.0247(4) Uani 1 1 d . . . . .
H26C H 0.4045 0.1388 0.5560 0.030 Uiso 1 1 calc R U . . .
H26D H 0.4127 0.2524 0.6030 0.030 Uiso 1 1 calc R U . . .
C1A C 0.47968(7) 0.1170(2) 0.41562(6) 0.0247(4) Uani 1 1 d . . . . .
H1A H 0.4978 0.0669 0.3942 0.030 Uiso 1 1 calc R U . . .
C13A C 0.64230(7) 0.3764(3) 0.67619(7) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.6644 0.3937 0.7048 0.032 Uiso 1 1 calc R U . . .
C34A C 0.72553(7) 0.2287(3) 0.50929(7) 0.0291(4) Uani 1 1 d . . . . .
H34C H 0.7220 0.1116 0.4963 0.035 Uiso 1 1 calc R U . . .
H34D H 0.7444 0.2214 0.5417 0.035 Uiso 1 1 calc R U . . .
C23A C 0.58050(8) 0.1408(3) 0.80039(7) 0.0325(5) Uani 1 1 d . . . . .
H23A H 0.5909 0.0260 0.8052 0.039 Uiso 1 1 calc R U . . .
C28A C 0.31729(7) 0.1639(3) 0.58873(7) 0.0293(4) Uani 1 1 d . . . . .
H28C H 0.2827 0.1694 0.5747 0.035 Uiso 1 1 calc R U . . .
H28D H 0.3286 0.0466 0.5841 0.035 Uiso 1 1 calc R U . . .
C27A C 0.34503(7) 0.2885(3) 0.56223(7) 0.0282(4) Uani 1 1 d . . . . .
H27C H 0.3315 0.2830 0.5281 0.034 Uiso 1 1 calc R U . . .
H27D H 0.3400 0.4057 0.5732 0.034 Uiso 1 1 calc R U . . .
C25A C 0.42602(7) 0.3872(2) 0.54401(6) 0.0222(4) Uani 1 1 d . . . . .
H25C H 0.4035 0.4338 0.5167 0.027 Uiso 1 1 calc R U . . .
H25D H 0.4359 0.4823 0.5662 0.027 Uiso 1 1 calc R U . . .
C22A C 0.56623(8) 0.2338(3) 0.83738(7) 0.0339(5) Uani 1 1 d . . . . .
H22A H 0.5680 0.1835 0.8677 0.041 Uiso 1 1 calc R U . . .
C36A C 0.74097(7) 0.2974(3) 0.42619(7) 0.0301(4) Uani 1 1 d . . . . .
H36A H 0.7056 0.3076 0.4163 0.036 Uiso 1 1 calc R U . . .
H36B H 0.7501 0.1782 0.4206 0.036 Uiso 1 1 calc R U . . .
C35A C 0.75389(7) 0.3357(3) 0.47870(7) 0.0312(5) Uani 1 1 d . . . . .
H35C H 0.7478 0.4579 0.4839 0.037 Uiso 1 1 calc R U . . .
H35D H 0.7888 0.3147 0.4891 0.037 Uiso 1 1 calc R U . . .
C30A C 0.29520(8) 0.0729(3) 0.66718(7) 0.0328(5) Uani 1 1 d . . . . .
H30C H 0.2611 0.0704 0.6512 0.039 Uiso 1 1 calc R U . . .
H30D H 0.3087 -0.0426 0.6648 0.039 Uiso 1 1 calc R U . . .
C37A C 0.76576(8) 0.4156(3) 0.39582(7) 0.0328(5) Uani 1 1 d . . . . .
H37C H 0.8010 0.4094 0.4067 0.039 Uiso 1 1 calc R U . . .
H37D H 0.7555 0.5343 0.4004 0.039 Uiso 1 1 calc R U . . .
C38A C 0.75478(10) 0.3732(3) 0.34330(8) 0.0450(6) Uani 1 1 d . . . . .
H38C H 0.7684 0.2614 0.3379 0.067 Uiso 1 1 calc R U . . .
H38D H 0.7691 0.4601 0.3255 0.067 Uiso 1 1 calc R U . . .
H38E H 0.7198 0.3707 0.3327 0.067 Uiso 1 1 calc R U . . .
C31A C 0.29700(9) 0.1160(3) 0.71909(8) 0.0439(6) Uani 1 1 d . . . . .
H31D H 0.3306 0.1156 0.7354 0.066 Uiso 1 1 calc R U . . .
H31E H 0.2786 0.0310 0.7335 0.066 Uiso 1 1 calc R U . . .
H31F H 0.2830 0.2292 0.7218 0.066 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 0.0181 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'
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'
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
O4 N3 O3 124.23(18) . . ?
O4 N3 C24 117.96(17) . . ?
O3 N3 C24 117.68(16) . . ?
C12 N2 C10 108.87(15) . . ?
C12 N2 C9 127.43(15) . . ?
C10 N2 C9 123.35(15) . . ?
C1 N1 C4 109.30(16) . . ?
C1 N1 C8 125.49(16) . . ?
C4 N1 C8 125.19(15) . . ?
O1 C8 N1 118.49(17) . . ?
O1 C8 C7 126.41(18) . . ?
N1 C8 C7 115.09(16) . . ?
C16 C15 C20 119.31(17) . . ?
C16 C15 C12 119.89(17) . . ?
C20 C15 C12 120.29(17) . . ?
C23 C24 C20 123.57(19) . . ?
C23 C24 N3 114.24(18) . . ?
C20 C24 N3 121.88(17) . . ?
C11 C32 C34 113.68(15) . . ?
C3 C4 N1 106.83(16) . . ?
C3 C4 C5 132.87(18) . . ?
N1 C4 C5 120.27(17) . . ?
C15 C16 C17 121.66(18) . . ?
C13 C12 N2 107.31(16) . . ?
C13 C12 C15 125.28(17) . . ?
N2 C12 C15 127.41(17) . . ?
C5 C6 C7 121.53(16) . . ?
C5 C6 C9 118.77(16) . . ?
C7 C6 C9 119.69(16) . . ?
C14 C10 N2 107.32(16) . . ?
C14 C10 C11 131.31(18) . . ?
N2 C10 C11 121.34(17) . . ?
C12 C13 C14 108.80(17) . . ?
C40 C38 C37 114.86(18) . . ?
C18 C19 C21 120.19(18) . . ?
C18 C19 C20 119.40(17) . . ?
C21 C19 C20 120.39(18) . . ?
C10 C14 C13 107.67(17) . . ?
C5 C25 C26 112.77(15) . . ?
O2 C9 N2 119.40(16) . . ?
O2 C9 C6 125.14(17) . . ?
N2 C9 C6 115.46(15) . . ?
C17 C18 C19 120.61(18) . . ?
C1 C2 C3 107.75(18) . . ?
C6 C5 C4 118.54(17) . . ?
C6 C5 C25 127.09(16) . . ?
C4 C5 C25 114.33(16) . . ?
C15 C20 C24 126.41(17) . . ?
C15 C20 C19 118.56(17) . . ?
C24 C20 C19 115.03(17) . . ?
C7 C11 C10 118.82(17) . . ?
C7 C11 C32 125.79(17) . . ?
C10 C11 C32 115.39(17) . . ?
C18 C17 C16 120.11(18) . . ?
C28 C27 C26 112.11(16) . . ?
C27 C26 C25 113.77(16) . . ?
C2 C1 N1 108.22(17) . . ?
C24 C23 C22 119.7(2) . . ?
C38 C37 C35 114.57(17) . . ?
C11 C7 C6 120.99(16) . . ?
C11 C7 C8 119.71(17) . . ?
C6 C7 C8 119.28(17) . . ?
C27 C28 C29 116.11(17) . . ?
C22 C21 C19 121.26(19) . . ?
C35 C34 C32 112.32(16) . . ?
C4 C3 C2 107.90(18) . . ?
C31 C30 C29 114.00(18) . . ?
C21 C22 C23 119.88(19) . . ?
C34 C35 C37 113.24(17) . . ?
C30 C29 C28 112.66(17) . . ?
C41 C40 C38 113.4(2) . . ?
C1A N1A C4A 109.54(16) . . ?
C1A N1A C8A 125.60(16) . . ?
C4A N1A C8A 124.68(15) . . ?
C12A N2A C10A 108.68(15) . . ?
C12A N2A C9A 126.95(15) . . ?
C10A N2A C9A 123.58(15) . . ?
C11A C7A C6A 121.11(16) . . ?
C11A C7A C8A 119.35(16) . . ?
C6A C7A C8A 119.52(16) . . ?
O4A N3A O3A 124.16(18) . . ?
O4A N3A C24A 118.26(17) . . ?
O3A N3A C24A 117.47(16) . . ?
C14A C10A N2A 107.55(16) . . ?
C14A C10A C11A 131.21(17) . . ?
N2A C10A C11A 121.19(17) . . ?
C3A C4A N1A 106.77(16) . . ?
C3A C4A C5A 132.93(18) . . ?
N1A C4A C5A 120.27(16) . . ?
C4A C3A C2A 107.82(17) . . ?
C1A C2A C3A 108.13(17) . . ?
C7A C11A C10A 118.76(16) . . ?
C7A C11A C32A 126.40(16) . . ?
C10A C11A C32A 114.77(16) . . ?
C15A C16A C17A 122.13(18) . . ?
C10A C14A C13A 107.59(17) . . ?
O1A C8A N1A 118.96(17) . . ?
O1A C8A C7A 126.19(17) . . ?
N1A C8A C7A 114.85(15) . . ?
C28A C29A C30A 113.30(17) . . ?
C23A C24A C20A 123.69(18) . . ?
C23A C24A N3A 114.47(17) . . ?
C20A C24A N3A 121.45(16) . . ?
C13A C12A N2A 107.33(16) . . ?
C13A C12A C15A 125.95(17) . . ?
N2A C12A C15A 126.70(16) . . ?
O2A C9A N2A 119.78(17) . . ?
O2A C9A C6A 125.03(17) . . ?
N2A C9A C6A 115.17(15) . . ?
C21A C19A C18A 120.24(17) . . ?
C21A C19A C20A 120.26(17) . . ?
C18A C19A C20A 119.49(17) . . ?
C18A C17A C16A 119.90(17) . . ?
C16A C15A C20A 119.34(17) . . ?
C16A C15A C12A 119.38(17) . . ?
C20A C15A C12A 120.60(16) . . ?
C5A C6A C7A 121.37(16) . . ?
C5A C6A C9A 118.92(16) . . ?
C7A C6A C9A 119.66(16) . . ?
C17A C18A C19A 120.55(17) . . ?
C11A C32A C33A 114.62(15) . . ?
C15A C20A C24A 126.57(17) . . ?
C15A C20A C19A 118.40(17) . . ?
C24A C20A C19A 115.00(16) . . ?
C22A C21A C19A 121.55(19) . . ?
C6A C5A C4A 118.36(16) . . ?
C6A C5A C25A 127.47(16) . . ?
C4A C5A C25A 114.17(16) . . ?
C34A C33A C32A 110.98(16) . . ?
C27A C26A C25A 112.15(15) . . ?
C2A C1A N1A 107.73(17) . . ?
C12A C13A C14A 108.80(17) . . ?
C33A C34A C35A 114.07(17) . . ?
C24A C23A C22A 119.55(19) . . ?
C29A C28A C27A 114.07(17) . . ?
C26A C27A C28A 113.92(16) . . ?
C5A C25A C26A 113.93(15) . . ?
C21A C22A C23A 119.79(19) . . ?
C35A C36A C37A 113.16(17) . . ?
C36A C35A C34A 113.64(17) . . ?
C31A C30A C29A 113.50(19) . . ?
C36A C37A C38A 113.53(18) . . ?
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
O3 N3 1.230(2) . ?
O4 N3 1.227(2) . ?
N3 C24 1.472(3) . ?
O2 C9 1.214(2) . ?
O1 C8 1.221(2) . ?
N2 C12 1.394(2) . ?
N2 C10 1.401(2) . ?
N2 C9 1.408(2) . ?
N1 C1 1.382(2) . ?
N1 C4 1.390(2) . ?
N1 C8 1.398(3) . ?
C8 C7 1.480(3) . ?
C15 C16 1.376(3) . ?
C15 C20 1.429(3) . ?
C15 C12 1.481(3) . ?
C24 C23 1.367(3) . ?
C24 C20 1.430(3) . ?
C32 C11 1.509(3) . ?
C32 C34 1.533(3) . ?
C4 C3 1.383(3) . ?
C4 C5 1.431(3) . ?
C16 C17 1.409(3) . ?
C12 C13 1.370(3) . ?
C6 C5 1.382(3) . ?
C6 C7 1.471(3) . ?
C6 C9 1.486(2) . ?
C10 C14 1.381(3) . ?
C10 C11 1.428(3) . ?
C13 C14 1.413(3) . ?
C38 C40 1.510(3) . ?
C38 C37 1.513(3) . ?
C19 C18 1.415(3) . ?
C19 C21 1.422(3) . ?
C19 C20 1.435(3) . ?
C25 C5 1.505(3) . ?
C25 C26 1.534(3) . ?
C18 C17 1.364(3) . ?
C2 C1 1.361(3) . ?
C2 C3 1.421(3) . ?
C11 C7 1.379(3) . ?
C27 C28 1.520(3) . ?
C27 C26 1.523(3) . ?
C23 C22 1.406(3) . ?
C37 C35 1.521(3) . ?
C28 C29 1.524(3) . ?
C21 C22 1.361(3) . ?
C34 C35 1.518(3) . ?
C30 C31 1.518(3) . ?
C30 C29 1.521(3) . ?
C41 C40 1.504(3) . ?
O1A C8A 1.227(2) . ?
N1A C1A 1.380(2) . ?
N1A C4A 1.394(2) . ?
N1A C8A 1.395(2) . ?
N2A C12A 1.392(2) . ?
N2A C10A 1.400(2) . ?
N2A C9A 1.407(2) . ?
O3A N3A 1.229(2) . ?
O2A C9A 1.214(2) . ?
C7A C11A 1.379(3) . ?
C7A C6A 1.471(2) . ?
C7A C8A 1.473(3) . ?
N3A O4A 1.224(2) . ?
N3A C24A 1.474(2) . ?
C10A C14A 1.374(3) . ?
C10A C11A 1.426(3) . ?
C4A C3A 1.379(3) . ?
C4A C5A 1.433(3) . ?
C3A C2A 1.420(3) . ?
C2A C1A 1.363(3) . ?
C11A C32A 1.513(2) . ?
C16A C15A 1.372(3) . ?
C16A C17A 1.400(3) . ?
C14A C13A 1.412(3) . ?
C29A C28A 1.519(3) . ?
C29A C30A 1.523(3) . ?
C24A C23A 1.363(3) . ?
C24A C20A 1.428(3) . ?
C12A C13A 1.368(3) . ?
C12A C15A 1.478(2) . ?
C9A C6A 1.485(3) . ?
C19A C21A 1.414(3) . ?
C19A C18A 1.416(3) . ?
C19A C20A 1.433(3) . ?
C17A C18A 1.366(3) . ?
C15A C20A 1.427(2) . ?
C6A C5A 1.376(3) . ?
C32A C33A 1.534(2) . ?
C21A C22A 1.358(3) . ?
C5A C25A 1.511(2) . ?
C33A C34A 1.528(3) . ?
C26A C27A 1.530(3) . ?
C26A C25A 1.540(3) . ?
C34A C35A 1.535(3) . ?
C23A C22A 1.404(3) . ?
C28A C27A 1.533(3) . ?
C36A C35A 1.519(3) . ?
C36A C37A 1.523(3) . ?
C30A C31A 1.521(3) . ?
C37A C38A 1.524(3) . ?
