#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:59:04 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159376.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_7159376
loop_
_publ_author_name
'Saney, Liban'
'Panduwawala, Tharindi'
'Li, Xiang'
'Christensen, Kirsten E.'
'Genov, Miroslav'
'Pretsch, Alexander'
'Pretsch, Dagmar'
'Moloney, Mark G.'
_publ_section_title
;
 Synthesis of fused tetramate-oxazolidine and -imidazolidine derivatives
 and their antibacterial activity.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4801
_journal_page_last               4809
_journal_paper_doi               10.1039/d3ob00594a
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C36 H34 N2 O4'
_chemical_formula_sum            'C36 H34 N2 O4'
_chemical_formula_weight         558.68
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2020-01-21
_audit_creation_method           'CRYSTALS_ver_14.61_build_7453 '
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.544(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3461(7)
_cell_length_b                   7.4845(2)
_cell_length_c                   20.4659(7)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.86
_cell_measurement_theta_min      2.28
_cell_volume                     2954.74(18)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13399
_diffrn_reflns_theta_full        74.017
_diffrn_reflns_theta_max         77.101
_diffrn_reflns_theta_min         2.290
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0004870
_refine_ls_shift/su_mean         0.0000495
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.24P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1504
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1504
_reflns_limit_h_max              24
_reflns_limit_h_min              -25
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4677
_reflns_number_total             6166
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0737
_oxford_refine_ls_scale          3.75(5)
_oxford_reflns_number_all        6163
_oxford_structure_analysis_title 7261
_cod_data_source_file            d3ob00594a2.cif
_cod_data_source_block           245g-20g
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159369--7159381.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7159376
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_refine_ls_r_factor_all   0.0737
_oxford_refine_ls_wr_factor_all  0.1504
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.75388(10) 0.5393(3) 0.69481(10) 0.0296 1.0000 Uani . . . . . .
N2 N 0.80439(8) 0.3983(2) 0.69533(8) 0.0290 1.0000 Uani . . . . . .
C3 C 0.83783(9) 0.3484(2) 0.76750(9) 0.0229 1.0000 Uani . . . . . .
C4 C 0.79357(9) 0.4400(2) 0.80930(9) 0.0233 1.0000 Uani . . . . . .
N5 N 0.73108(8) 0.5006(2) 0.75465(8) 0.0258 1.0000 Uani . . . . . .
C6 C 0.70125(10) 0.6571(3) 0.77915(11) 0.0325 1.0000 Uani . . . . . .
C7 C 0.62735(10) 0.6960(3) 0.73530(11) 0.0342 1.0000 Uani . . . . . .
C8 C 0.57466(12) 0.5813(4) 0.73790(15) 0.0516 1.0000 Uani . . . . . .
C9 C 0.50662(14) 0.6133(5) 0.69977(18) 0.0684 1.0000 Uani . . . . . .
C10 C 0.49014(15) 0.7610(6) 0.65717(17) 0.0726 1.0000 Uani . . . . . .
C11 C 0.54182(18) 0.8768(5) 0.65436(16) 0.0689 1.0000 Uani . . . . . .
C12 C 0.61133(14) 0.8463(4) 0.69425(13) 0.0473 1.0000 Uani . . . . . .
C21 C 0.69468(11) 0.5356(3) 0.62679(10) 0.0337 1.0000 Uani . . . . . .
C22 C 0.65194(12) 0.3883(4) 0.61289(12) 0.0442 1.0000 Uani . . . . . .
C23 C 0.59726(14) 0.3722(5) 0.55011(15) 0.0566 1.0000 Uani . . . . . .
C24 C 0.58586(13) 0.5035(5) 0.50171(12) 0.0525 1.0000 Uani . . . . . .
C25 C 0.62824(12) 0.6575(4) 0.51391(11) 0.0449 1.0000 Uani . . . . . .
C26 C 0.61870(16) 0.7934(5) 0.46290(13) 0.0597 1.0000 Uani . . . . . .
C27 C 0.6613(2) 0.9380(5) 0.47326(16) 0.0697 1.0000 Uani . . . . . .
C28 C 0.71506(18) 0.9557(4) 0.53585(15) 0.0607 1.0000 Uani . . . . . .
C29 C 0.72650(13) 0.8288(3) 0.58670(12) 0.0432 1.0000 Uani . . . . . .
C30 C 0.68418(11) 0.6738(3) 0.57706(10) 0.0347 1.0000 Uani . . . . . .
C31 C 0.91334(9) 0.4147(2) 0.79012(9) 0.0237 1.0000 Uani . . . . . .
O32 O 0.93571(7) 0.53851(19) 0.82824(7) 0.0306 1.0000 Uani . . . . . .
O33 O 0.95018(7) 0.31746(19) 0.75965(7) 0.0296 1.0000 Uani . . . . . .
C34 C 1.02466(11) 0.3525(3) 0.78029(13) 0.0385 1.0000 Uani . . . . . .
C35 C 1.06167(12) 0.2402(4) 0.84168(14) 0.0505 1.0000 Uani . . . . . .
C36 C 0.83852(9) 0.1465(3) 0.77671(10) 0.0257 1.0000 Uani . . . . . .
O37 O 0.80188(8) 0.0440(2) 0.73567(8) 0.0368 1.0000 Uani . . . . . .
O38 O 0.88316(7) 0.10400(17) 0.83742(7) 0.0266 1.0000 Uani . . . . . .
C39 C 0.87815(11) -0.0752(3) 0.86305(11) 0.0330 1.0000 Uani . . . . . .
C40 C 0.93245(13) -0.0882(3) 0.93220(12) 0.0437 1.0000 Uani . . . . . .
C41 C 0.77449(9) 0.3185(3) 0.85997(9) 0.0254 1.0000 Uani . . . . . .
C42 C 0.71690(10) 0.2102(3) 0.83676(11) 0.0315 1.0000 Uani . . . . . .
C43 C 0.69949(11) 0.0861(3) 0.88027(13) 0.0413 1.0000 Uani . . . . . .
C44 C 0.73992(12) 0.0711(4) 0.94738(13) 0.0446 1.0000 Uani . . . . . .
C45 C 0.79873(11) 0.1814(3) 0.97417(11) 0.0357 1.0000 Uani . . . . . .
C46 C 0.84098(14) 0.1688(4) 1.04472(12) 0.0476 1.0000 Uani . . . . . .
C47 C 0.89793(14) 0.2739(4) 1.07034(11) 0.0477 1.0000 Uani . . . . . .
C48 C 0.91703(13) 0.3952(3) 1.02715(11) 0.0416 1.0000 Uani . . . . . .
C49 C 0.87782(11) 0.4112(3) 0.95913(10) 0.0320 1.0000 Uani . . . . . .
C50 C 0.81730(10) 0.3074(3) 0.93051(9) 0.0270 1.0000 Uani . . . . . .
H11 H 0.7787 0.6564 0.7015 0.0350 1.0000 Uiso R . . . . .
H41 H 0.8202 0.5438 0.8340 0.0280 1.0000 Uiso R . . . . .
H62 H 0.7024 0.6340 0.8265 0.0387 1.0000 Uiso R . . . . .
H61 H 0.7300 0.7632 0.7792 0.0398 1.0000 Uiso R . . . . .
H81 H 0.5843 0.4775 0.7659 0.0622 1.0000 Uiso R . . . . .
H91 H 0.4713 0.5340 0.7039 0.0822 1.0000 Uiso R . . . . .
H101 H 0.4430 0.7831 0.6301 0.0869 1.0000 Uiso R . . . . .
H111 H 0.5312 0.9776 0.6253 0.0834 1.0000 Uiso R . . . . .
H121 H 0.6461 0.9269 0.6928 0.0572 1.0000 Uiso R . . . . .
H221 H 0.6587 0.2955 0.6458 0.0532 1.0000 Uiso R . . . . .
H231 H 0.5689 0.2664 0.5411 0.0683 1.0000 Uiso R . . . . .
H241 H 0.5498 0.4917 0.4598 0.0630 1.0000 Uiso R . . . . .
H261 H 0.5817 0.7783 0.4213 0.0710 1.0000 Uiso R . . . . .
H271 H 0.6549 1.0268 0.4368 0.0850 1.0000 Uiso R . . . . .
H281 H 0.7453 1.0595 0.5438 0.0741 1.0000 Uiso R . . . . .
H291 H 0.7634 0.8419 0.6304 0.0507 1.0000 Uiso R . . . . .
H341 H 1.0325 0.4775 0.7925 0.0455 1.0000 Uiso R . . . . .
H342 H 1.0382 0.3209 0.7398 0.0464 1.0000 Uiso R . . . . .
H352 H 1.1115 0.2656 0.8553 0.0763 1.0000 Uiso R . . . . .
H353 H 1.0451 0.2675 0.8796 0.0755 1.0000 Uiso R . . . . .
H351 H 1.0548 0.1153 0.8315 0.0755 1.0000 Uiso R . . . . .
H392 H 0.8850 -0.1643 0.8310 0.0396 1.0000 Uiso R . . . . .
H391 H 0.8323 -0.0924 0.8676 0.0407 1.0000 Uiso R . . . . .
H402 H 0.9301 -0.2029 0.9526 0.0657 1.0000 Uiso R . . . . .
H401 H 0.9775 -0.0754 0.9265 0.0660 1.0000 Uiso R . . . . .
H403 H 0.9266 0.0057 0.9626 0.0655 1.0000 Uiso R . . . . .
H421 H 0.6893 0.2207 0.7901 0.0386 1.0000 Uiso R . . . . .
H431 H 0.6601 0.0140 0.8633 0.0499 1.0000 Uiso R . . . . .
H441 H 0.7297 -0.0097 0.9771 0.0541 1.0000 Uiso R . . . . .
H461 H 0.8292 0.0868 1.0728 0.0576 1.0000 Uiso R . . . . .
H471 H 0.9237 0.2668 1.1170 0.0576 1.0000 Uiso R . . . . .
H481 H 0.9580 0.4663 1.0454 0.0504 1.0000 Uiso R . . . . .
H491 H 0.8913 0.4934 0.9307 0.0383 1.0000 Uiso R . . . . .
H21 H 0.7824 0.3062 0.6759 0.0359 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . C1 . N5 . 104.94(15) yes
N2 . C1 . C21 . 109.94(16) yes
N5 . C1 . C21 . 112.97(16) yes
N2 . C1 . H11 . 107.9 no
N5 . C1 . H11 . 109.7 no
C21 . C1 . H11 . 111.0 no
C1 . N2 . C3 . 106.84(14) yes
C1 . N2 . H21 . 108.5 no
C3 . N2 . H21 . 105.7 no
N2 . C3 . C4 . 105.85(14) yes
N2 . C3 . C31 . 108.69(14) yes
C4 . C3 . C31 . 112.53(14) yes
N2 . C3 . C36 . 111.16(15) yes
C4 . C3 . C36 . 110.33(15) yes
C31 . C3 . C36 . 108.28(14) yes
C3 . C4 . N5 . 103.01(14) yes
C3 . C4 . C41 . 115.01(15) yes
N5 . C4 . C41 . 110.88(14) yes
C3 . C4 . H41 . 107.7 no
N5 . C4 . H41 . 110.2 no
C41 . C4 . H41 . 109.8 no
C4 . N5 . C1 . 105.57(14) yes
C4 . N5 . C6 . 109.56(14) yes
C1 . N5 . C6 . 113.53(16) yes
N5 . C6 . C7 . 112.89(16) yes
N5 . C6 . H62 . 108.3 no
C7 . C6 . H62 . 109.1 no
N5 . C6 . H61 . 109.4 no
C7 . C6 . H61 . 108.8 no
H62 . C6 . H61 . 108.3 no
C6 . C7 . C8 . 119.5(2) yes
C6 . C7 . C12 . 121.0(2) yes
C8 . C7 . C12 . 119.5(2) yes
C7 . C8 . C9 . 121.3(3) yes
C7 . C8 . H81 . 121.1 no
C9 . C8 . H81 . 117.5 no
C8 . C9 . C10 . 119.7(3) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 120.9 no
C9 . C10 . C11 . 119.6(3) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 120.3 no
C10 . C11 . C12 . 120.8(3) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 118.8 no
C11 . C12 . C7 . 119.0(3) yes
C11 . C12 . H121 . 120.4 no
C7 . C12 . H121 . 120.6 no
C1 . C21 . C22 . 117.8(2) yes
C1 . C21 . C30 . 122.5(2) yes
C22 . C21 . C30 . 119.6(2) yes
C21 . C22 . C23 . 121.3(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 118.7 no
C22 . C23 . C24 . 120.2(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 120.5(2) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 121.3(2) yes
C24 . C25 . C30 . 119.7(2) yes
C26 . C25 . C30 . 119.0(3) yes
C25 . C26 . C27 . 121.4(3) yes
C25 . C26 . H261 . 117.2 no
C27 . C26 . H261 . 121.4 no
C26 . C27 . C28 . 119.4(3) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.7 no
C27 . C28 . C29 . 121.5(3) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 118.7 no
C28 . C29 . C30 . 120.7(3) yes
C28 . C29 . H291 . 121.5 no
C30 . C29 . H291 . 117.8 no
C25 . C30 . C29 . 117.9(2) yes
C25 . C30 . C21 . 118.7(2) yes
C29 . C30 . C21 . 123.3(2) yes
C3 . C31 . O32 . 125.36(16) yes
C3 . C31 . O33 . 109.84(15) yes
O32 . C31 . O33 . 124.78(17) yes
C31 . O33 . C34 . 116.89(15) yes
O33 . C34 . C35 . 109.85(19) yes
O33 . C34 . H341 . 108.6 no
C35 . C34 . H341 . 109.1 no
O33 . C34 . H342 . 104.9 no
C35 . C34 . H342 . 111.7 no
H341 . C34 . H342 . 112.6 no
C34 . C35 . H352 . 109.1 no
C34 . C35 . H353 . 110.2 no
H352 . C35 . H353 . 109.0 no
C34 . C35 . H351 . 111.4 no
H352 . C35 . H351 . 108.5 no
H353 . C35 . H351 . 108.6 no
C3 . C36 . O37 . 124.49(18) yes
C3 . C36 . O38 . 109.34(15) yes
O37 . C36 . O38 . 126.11(19) yes
C36 . O38 . C39 . 116.99(15) yes
O38 . C39 . C40 . 106.60(17) yes
O38 . C39 . H392 . 110.3 no
C40 . C39 . H392 . 111.7 no
O38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 110.0 no
H392 . C39 . H391 . 108.6 no
C39 . C40 . H402 . 110.1 no
C39 . C40 . H401 . 108.8 no
H402 . C40 . H401 . 108.7 no
C39 . C40 . H403 . 110.8 no
H402 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 108.8 no
C4 . C41 . C42 . 119.35(17) yes
C4 . C41 . C50 . 121.17(16) yes
C42 . C41 . C50 . 119.39(18) yes
C41 . C42 . C43 . 121.8(2) yes
C41 . C42 . H421 . 117.8 no
C43 . C42 . H421 . 120.4 no
C42 . C43 . C44 . 120.0(2) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 120.5(2) yes
C43 . C44 . H441 . 121.7 no
C45 . C44 . H441 . 117.8 no
C44 . C45 . C46 . 121.1(2) yes
C44 . C45 . C50 . 120.1(2) yes
C46 . C45 . C50 . 118.8(2) yes
C45 . C46 . C47 . 121.1(2) yes
C45 . C46 . H461 . 118.7 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 120.2(2) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 120.1 no
C47 . C48 . C49 . 120.4(2) yes
C47 . C48 . H481 . 119.6 no
C49 . C48 . H481 . 119.9 no
C48 . C49 . C50 . 121.4(2) yes
C48 . C49 . H491 . 119.5 no
C50 . C49 . H491 . 119.2 no
C41 . C50 . C45 . 118.14(19) yes
C41 . C50 . C49 . 123.73(18) yes
C45 . C50 . C49 . 118.11(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . N2 . 1.470(2) yes
C1 . N5 . 1.470(2) yes
C1 . C21 . 1.524(3) yes
C1 . H11 . 0.999 no
N2 . C3 . 1.464(2) yes
N2 . H21 . 0.849 no
C3 . C4 . 1.582(2) yes
C3 . C31 . 1.539(2) yes
C3 . C36 . 1.523(3) yes
C4 . N5 . 1.473(2) yes
C4 . C41 . 1.519(2) yes
C4 . H41 . 0.989 no
N5 . C6 . 1.478(2) yes
C6 . C7 . 1.514(3) yes
C6 . H62 . 0.977 no
C6 . H61 . 0.987 no
C7 . C8 . 1.388(3) yes
C7 . C12 . 1.380(3) yes
C8 . C9 . 1.377(3) yes
C8 . H81 . 0.948 no
C9 . C10 . 1.381(5) yes
C9 . H91 . 0.957 no
C10 . C11 . 1.378(5) yes
C10 . H101 . 0.958 no
C11 . C12 . 1.409(4) yes
C11 . H111 . 0.942 no
C12 . H121 . 0.937 no
C21 . C22 . 1.377(3) yes
C21 . C30 . 1.419(3) yes
C22 . C23 . 1.412(3) yes
C22 . H221 . 0.946 no
C23 . C24 . 1.362(4) yes
C23 . H231 . 0.962 no
C24 . C25 . 1.413(4) yes
C24 . H241 . 0.939 no
C25 . C26 . 1.426(4) yes
C25 . C30 . 1.430(3) yes
C26 . C27 . 1.360(5) yes
C26 . H261 . 0.946 no
C27 . C28 . 1.401(4) yes
C27 . H271 . 0.976 no
C28 . C29 . 1.373(4) yes
C28 . H281 . 0.972 no
C29 . C30 . 1.421(3) yes
C29 . H291 . 0.973 no
C31 . O32 . 1.204(2) yes
C31 . O33 . 1.333(2) yes
O33 . C34 . 1.462(2) yes
C34 . C35 . 1.500(3) yes
C34 . H341 . 0.969 no
C34 . H342 . 0.981 no
C35 . H352 . 0.981 no
C35 . H353 . 0.961 no
C35 . H351 . 0.958 no
C36 . O37 . 1.205(2) yes
C36 . O38 . 1.324(2) yes
O38 . C39 . 1.455(2) yes
C39 . C40 . 1.496(3) yes
C39 . H392 . 0.976 no
C39 . H391 . 0.974 no
C40 . H402 . 0.962 no
C40 . H401 . 0.965 no
C40 . H403 . 0.972 no
C41 . C42 . 1.379(3) yes
C41 . C50 . 1.432(2) yes
C42 . C43 . 1.407(3) yes
C42 . H421 . 0.944 no
C43 . C44 . 1.363(3) yes
C43 . H431 . 0.937 no
C44 . C45 . 1.413(3) yes
C44 . H441 . 0.927 no
C45 . C46 . 1.429(3) yes
C45 . C50 . 1.430(3) yes
C46 . C47 . 1.360(4) yes
C46 . H461 . 0.924 no
C47 . C48 . 1.405(4) yes
C47 . H471 . 0.933 no
C48 . C49 . 1.372(3) yes
C48 . H481 . 0.959 no
C49 . C50 . 1.416(3) yes
C49 . H491 . 0.946 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C29 . H291 . O37 1_565 141 0.97 2.54 3.357(4) yes
C39 . H392 . O32 1_545 142 0.98 2.46 3.282(4) yes
C49 . H491 . O32 . 147 0.95 2.56 3.388(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 1 8 x .
1 0 0 x .
-20 3 18 x .
