#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:59:04 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159378.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_7159378
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         'C28 H28 Cl2 N2 O4'
_chemical_formula_sum            'C28 H28 Cl2 N2 O4'
_chemical_formula_weight         527.45
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2020-01-23
_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                80.333(4)
_cell_angle_beta                 72.281(4)
_cell_angle_gamma                86.447(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1492(4)
_cell_length_b                   11.6174(6)
_cell_length_c                   11.7103(5)
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.99
_cell_measurement_theta_min      3.85
_cell_volume                     1296.47(11)
_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 0.995
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_av_unetI/netI     0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10029
_diffrn_reflns_theta_full        73.992
_diffrn_reflns_theta_max         77.075
_diffrn_reflns_theta_min         3.860
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.67
_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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0004336
_refine_ls_shift/su_mean         0.0000356
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0890
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4900
_reflns_number_total             5401
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0367
_oxford_refine_ls_scale          7.82(16)
_oxford_reflns_number_all        5399
_oxford_structure_analysis_title 7262
_cod_data_source_file            d3ob00594a2.cif
_cod_data_source_block           245e-20e
_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 -1 '
_cod_database_code               7159378
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0367
_oxford_refine_ls_wr_factor_all  0.0890
loop_
_symmetry_equiv_pos_as_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_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 0.21453(12) 0.20958(10) 0.73454(11) 0.0190 1.0000 Uani . . . . . .
C2 C 0.35963(12) 0.17380(11) 0.65663(11) 0.0193 1.0000 Uani . . . . . .
N3 N 0.43235(11) 0.28438(9) 0.61025(10) 0.0207 1.0000 Uani . . . . . .
C4 C 0.36128(12) 0.36935(11) 0.68990(11) 0.0203 1.0000 Uani . . . . . .
N5 N 0.25825(10) 0.29978(9) 0.79010(9) 0.0200 1.0000 Uani . . . . . .
C6 C 0.14851(13) 0.37326(11) 0.85495(12) 0.0236 1.0000 Uani . . . . . .
C7 C 0.04845(13) 0.30886(11) 0.96769(12) 0.0238 1.0000 Uani . . . . . .
C8 C 0.08381(16) 0.20588(13) 1.03192(13) 0.0308 1.0000 Uani . . . . . .
C9 C -0.01077(19) 0.15357(15) 1.13915(14) 0.0407 1.0000 Uani . . . . . .
C10 C -0.13942(19) 0.20451(16) 1.18338(15) 0.0445 1.0000 Uani . . . . . .
C11 C -0.17455(17) 0.30695(15) 1.11976(16) 0.0429 1.0000 Uani . . . . . .
C12 C -0.08220(15) 0.35795(13) 1.01228(14) 0.0316 1.0000 Uani . . . . . .
C21 C 0.11189(12) 0.25030(10) 0.66441(11) 0.0199 1.0000 Uani . . . . . .
C22 C 0.14822(13) 0.31998(11) 0.55054(12) 0.0227 1.0000 Uani . . . . . .
C23 C 0.05035(14) 0.35450(11) 0.49000(12) 0.0252 1.0000 Uani . . . . . .
C24 C -0.08515(14) 0.31904(12) 0.54517(13) 0.0262 1.0000 Uani . . . . . .
C25 C -0.12542(13) 0.25126(12) 0.65875(13) 0.0278 1.0000 Uani . . . . . .
C26 C -0.02578(13) 0.21728(12) 0.71752(12) 0.0248 1.0000 Uani . . . . . .
Cl27 Cl -0.20773(4) 0.35953(3) 0.46858(4) 0.0391 1.0000 Uani . . . . . .
C31 C 0.35773(12) 0.11042(11) 0.55203(12) 0.0209 1.0000 Uani . . . . . .
O32 O 0.44349(10) 0.12316(9) 0.45436(9) 0.0274 1.0000 Uani . . . . . .
O33 O 0.24975(9) 0.03927(8) 0.58638(9) 0.0257 1.0000 Uani . . . . . .
C34 C 0.23224(15) -0.02434(12) 0.49469(14) 0.0299 1.0000 Uani . . . . . .
C35 C 0.17467(19) 0.05383(15) 0.40436(17) 0.0414 1.0000 Uani . . . . . .
C36 C 0.43310(13) 0.09289(11) 0.73846(11) 0.0220 1.0000 Uani . . . . . .
O37 O 0.54328(10) 0.11477(9) 0.74715(9) 0.0289 1.0000 Uani . . . . . .
O38 O 0.36083(11) -0.00229(9) 0.79378(11) 0.0362 1.0000 Uani . . . . . .
C39 C 0.41902(18) -0.08789(15) 0.87233(18) 0.0450 1.0000 Uani . . . . . .
C40 C 0.3286(3) -0.0911(2) 1.00008(19) 0.0606 1.0000 Uani . . . . . .
C41 C 0.45642(12) 0.43376(11) 0.73424(11) 0.0214 1.0000 Uani . . . . . .
C42 C 0.49030(13) 0.54888(11) 0.68259(12) 0.0241 1.0000 Uani . . . . . .
C43 C 0.57639(14) 0.61102(12) 0.72198(12) 0.0272 1.0000 Uani . . . . . .
C44 C 0.62915(14) 0.55588(13) 0.81291(13) 0.0289 1.0000 Uani . . . . . .
C45 C 0.59755(16) 0.44102(13) 0.86578(14) 0.0339 1.0000 Uani . . . . . .
C46 C 0.51041(15) 0.38069(12) 0.82644(13) 0.0291 1.0000 Uani . . . . . .
Cl47 Cl 0.73817(4) 0.63321(4) 0.86174(4) 0.0436 1.0000 Uani . . . . . .
H11 H 0.1753 0.1430 0.7967 0.0214 1.0000 Uiso R . . . . .
H41 H 0.3138 0.4269 0.6442 0.0219 1.0000 Uiso R . . . . .
H61 H 0.1934 0.4335 0.8793 0.0282 1.0000 Uiso R . . . . .
H62 H 0.0974 0.4129 0.7999 0.0277 1.0000 Uiso R . . . . .
H81 H 0.1711 0.1718 1.0012 0.0372 1.0000 Uiso R . . . . .
H91 H 0.0138 0.0834 1.1812 0.0498 1.0000 Uiso R . . . . .
H101 H -0.2031 0.1696 1.2550 0.0527 1.0000 Uiso R . . . . .
H111 H -0.2642 0.3425 1.1491 0.0523 1.0000 Uiso R . . . . .
H121 H -0.1066 0.4271 0.9681 0.0395 1.0000 Uiso R . . . . .
H221 H 0.2397 0.3437 0.5126 0.0267 1.0000 Uiso R . . . . .
H231 H 0.0753 0.4008 0.4117 0.0308 1.0000 Uiso R . . . . .
H251 H -0.2180 0.2301 0.6958 0.0337 1.0000 Uiso R . . . . .
H261 H -0.0515 0.1675 0.7947 0.0302 1.0000 Uiso R . . . . .
H341 H 0.3197 -0.0563 0.4546 0.0353 1.0000 Uiso R . . . . .
H342 H 0.1679 -0.0864 0.5398 0.0358 1.0000 Uiso R . . . . .
H352 H 0.1508 0.0061 0.3537 0.0619 1.0000 Uiso R . . . . .
H351 H 0.2408 0.1114 0.3553 0.0614 1.0000 Uiso R . . . . .
H353 H 0.0905 0.0943 0.4465 0.0609 1.0000 Uiso R . . . . .
H392 H 0.5144 -0.0722 0.8619 0.0548 1.0000 Uiso R . . . . .
H391 H 0.4191 -0.1642 0.8462 0.0544 1.0000 Uiso R . . . . .
H401 H 0.3621 -0.1511 1.0557 0.0909 1.0000 Uiso R . . . . .
H403 H 0.3385 -0.0156 1.0210 0.0904 1.0000 Uiso R . . . . .
H402 H 0.2297 -0.1043 1.0080 0.0912 1.0000 Uiso R . . . . .
H421 H 0.4526 0.5861 0.6211 0.0289 1.0000 Uiso R . . . . .
H431 H 0.5983 0.6887 0.6870 0.0326 1.0000 Uiso R . . . . .
H451 H 0.6363 0.4050 0.9269 0.0410 1.0000 Uiso R . . . . .
H461 H 0.4875 0.3035 0.8614 0.0352 1.0000 Uiso R . . . . .
H31 H 0.5175 0.2756 0.6096 0.0256 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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
C2 . C1 . N5 . 98.25(9) yes
C2 . C1 . C21 . 115.22(10) yes
N5 . C1 . C21 . 115.46(10) yes
C2 . C1 . H11 . 108.6 no
N5 . C1 . H11 . 110.1 no
C21 . C1 . H11 . 108.7 no
C1 . C2 . N3 . 103.79(9) yes
C1 . C2 . C31 . 114.35(10) yes
N3 . C2 . C31 . 110.88(10) yes
C1 . C2 . C36 . 109.66(10) yes
N3 . C2 . C36 . 110.09(10) yes
C31 . C2 . C36 . 108.03(10) yes
C2 . N3 . C4 . 107.77(9) yes
C2 . N3 . H31 . 110.4 no
C4 . N3 . H31 . 110.4 no
N3 . C4 . N5 . 104.32(9) yes
N3 . C4 . C41 . 114.23(10) yes
N5 . C4 . C41 . 112.34(10) yes
N3 . C4 . H41 . 107.9 no
N5 . C4 . H41 . 109.5 no
C41 . C4 . H41 . 108.4 no
C1 . N5 . C4 . 105.16(9) yes
C1 . N5 . C6 . 116.28(10) yes
C4 . N5 . C6 . 111.65(10) yes
N5 . C6 . C7 . 114.23(11) yes
N5 . C6 . H61 . 107.1 no
C7 . C6 . H61 . 108.1 no
N5 . C6 . H62 . 109.8 no
C7 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 107.8 no
C6 . C7 . C8 . 122.68(12) yes
C6 . C7 . C12 . 118.43(12) yes
C8 . C7 . C12 . 118.81(13) yes
C7 . C8 . C9 . 120.07(15) yes
C7 . C8 . H81 . 119.0 no
C9 . C8 . H81 . 121.0 no
C8 . C9 . C10 . 120.43(16) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 119.54(15) yes
C9 . C10 . H101 . 120.7 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 120.25(16) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 119.5 no
C7 . C12 . C11 . 120.88(15) yes
C7 . C12 . H121 . 118.8 no
C11 . C12 . H121 . 120.4 no
C1 . C21 . C22 . 123.34(11) yes
C1 . C21 . C26 . 118.19(11) yes
C22 . C21 . C26 . 118.47(11) yes
C21 . C22 . C23 . 121.05(12) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 118.4 no
C22 . C23 . C24 . 118.80(12) yes
C22 . C23 . H231 . 121.1 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 121.77(12) yes
C23 . C24 . Cl27 . 119.07(11) yes
C25 . C24 . Cl27 . 119.15(10) yes
C24 . C25 . C26 . 118.50(12) yes
C24 . C25 . H251 . 120.7 no
C26 . C25 . H251 . 120.8 no
C21 . C26 . C25 . 121.39(12) yes
C21 . C26 . H261 . 119.2 no
C25 . C26 . H261 . 119.3 no
C2 . C31 . O32 . 123.89(11) yes
C2 . C31 . O33 . 110.40(10) yes
O32 . C31 . O33 . 125.70(12) yes
C31 . O33 . C34 . 116.51(10) yes
O33 . C34 . C35 . 111.35(11) yes
O33 . C34 . H341 . 108.7 no
C35 . C34 . H341 . 110.5 no
O33 . C34 . H342 . 105.1 no
C35 . C34 . H342 . 110.7 no
H341 . C34 . H342 . 110.4 no
C34 . C35 . H352 . 108.5 no
C34 . C35 . H351 . 110.9 no
H352 . C35 . H351 . 110.0 no
C34 . C35 . H353 . 110.4 no
H352 . C35 . H353 . 108.4 no
H351 . C35 . H353 . 108.5 no
C2 . C36 . O37 . 123.02(12) yes
C2 . C36 . O38 . 111.68(10) yes
O37 . C36 . O38 . 125.29(12) yes
C36 . O38 . C39 . 117.72(11) yes
O38 . C39 . C40 . 108.25(15) yes
O38 . C39 . H392 . 111.8 no
C40 . C39 . H392 . 113.3 no
O38 . C39 . H391 . 107.3 no
C40 . C39 . H391 . 110.3 no
H392 . C39 . H391 . 105.8 no
C39 . C40 . H401 . 110.7 no
C39 . C40 . H403 . 105.5 no
H401 . C40 . H403 . 107.7 no
C39 . C40 . H402 . 111.8 no
H401 . C40 . H402 . 110.8 no
H403 . C40 . H402 . 110.1 no
C4 . C41 . C42 . 119.40(11) yes
C4 . C41 . C46 . 121.56(11) yes
C42 . C41 . C46 . 119.03(12) yes
C41 . C42 . C43 . 120.91(12) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.5 no
C42 . C43 . C44 . 118.76(12) yes
C42 . C43 . H431 . 120.4 no
C44 . C43 . H431 . 120.8 no
C43 . C44 . C45 . 121.59(13) yes
C43 . C44 . Cl47 . 118.89(11) yes
C45 . C44 . Cl47 . 119.53(11) yes
C44 . C45 . C46 . 118.95(13) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 121.2 no
C41 . C46 . C45 . 120.75(13) yes
C41 . C46 . H461 . 119.1 no
C45 . C46 . H461 . 120.1 no
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 . C2 . 1.5516(16) yes
C1 . N5 . 1.4768(15) yes
C1 . C21 . 1.5207(16) yes
C1 . H11 . 0.979 no
C2 . N3 . 1.4592(15) yes
C2 . C31 . 1.5369(17) yes
C2 . C36 . 1.5503(16) yes
N3 . C4 . 1.4752(16) yes
N3 . H31 . 0.861 no
C4 . N5 . 1.4707(15) yes
C4 . C41 . 1.5123(17) yes
C4 . H41 . 0.981 no
N5 . C6 . 1.4597(15) yes
C6 . C7 . 1.5101(17) yes
C6 . H61 . 0.982 no
C6 . H62 . 0.986 no
C7 . C8 . 1.391(2) yes
C7 . C12 . 1.3932(19) yes
C8 . C9 . 1.396(2) yes
C8 . H81 . 0.939 no
C9 . C10 . 1.385(3) yes
C9 . H91 . 0.940 no
C10 . C11 . 1.382(3) yes
C10 . H101 . 0.935 no
C11 . C12 . 1.383(2) yes
C11 . H111 . 0.963 no
C12 . H121 . 0.942 no
C21 . C22 . 1.3945(18) yes
C21 . C26 . 1.3941(17) yes
C22 . C23 . 1.3906(18) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.3851(19) yes
C23 . H231 . 0.951 no
C24 . C25 . 1.383(2) yes
C24 . Cl27 . 1.7431(13) yes
C25 . C26 . 1.3911(19) yes
C25 . H251 . 0.936 no
C26 . H261 . 0.959 no
C31 . O32 . 1.2003(16) yes
C31 . O33 . 1.3336(15) yes
O33 . C34 . 1.4592(15) yes
C34 . C35 . 1.508(2) yes
C34 . H341 . 0.954 no
C34 . H342 . 0.972 no
C35 . H352 . 0.966 no
C35 . H351 . 0.959 no
C35 . H353 . 0.983 no
C36 . O37 . 1.1994(16) yes
C36 . O38 . 1.3233(16) yes
O38 . C39 . 1.4610(17) yes
C39 . C40 . 1.494(3) yes
C39 . H392 . 0.963 no
C39 . H391 . 0.985 no
C40 . H401 . 0.988 no
C40 . H403 . 0.969 no
C40 . H402 . 0.999 no
C41 . C42 . 1.3898(18) yes
C41 . C46 . 1.3931(18) yes
C42 . C43 . 1.3902(19) yes
C42 . H421 . 0.945 no
C43 . C44 . 1.381(2) yes
C43 . H431 . 0.936 no
C44 . C45 . 1.386(2) yes
C44 . Cl47 . 1.7432(14) yes
C45 . C46 . 1.385(2) yes
C45 . H451 . 0.944 no
C46 . H461 . 0.933 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
C22 . H221 . N3 . 122 0.93 2.56 3.156(2) yes
C34 . H341 . O37 2_656 142 0.95 2.53 3.330(2) 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
0 -2 3 x .
-3 -3 2 x .
