#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:51:11 +0200 (Mon 05 de Jun de 2023) $
#$Revision: 284309 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/92/7159299.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_7159299
loop_
_publ_author_name
'Saney, Liban'
'Christensen, Kirsten E.'
'Genov, Miroslav'
'Pretsch, Alexander'
'Pretsch, Dagmar'
'Moloney, Mark G.'
_publ_section_title
;
 Tetramate derivatives by chemoselective Dieckmann ring closure of
 allo-phenylserines, and their antibacterial activity.
;
_journal_issue                   19
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4061
_journal_page_last               4071
_journal_paper_doi               10.1039/d3ob00376k
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H33 N O6 Si'
_chemical_formula_sum            'C27 H33 N O6 Si'
_chemical_formula_weight         495.65
_chemical_melting_point          ?
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_block_doi                 10.5517/ccdc.csd.cc2bhq5r
_audit_creation_date             2020-02-18
_audit_creation_method           'CRYSTALS_ver_14.61_build_7453 '
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2357(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.47270(10)
_cell_length_b                   8.76000(10)
_cell_length_c                   28.8275(3)
_cell_measurement_reflns_used    16952
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.02
_cell_measurement_theta_min      3.07
_cell_volume                     2637.44(5)
_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 0.992
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26682
_diffrn_reflns_theta_full        75.641
_diffrn_reflns_theta_max         77.185
_diffrn_reflns_theta_min         1.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.71
_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    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 4119 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0019599
_refine_ls_shift/su_mean         0.0001134
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0832
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0832
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                10308
_reflns_number_total             10665
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.23
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0320
_oxford_refine_ls_scale          4.39(4)
_oxford_reflns_number_all        10665
_oxford_structure_analysis_title 7272
_cod_data_source_file            d3ob00376k2.cif
_cod_data_source_block           10-177
_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 7159291--7159301.cif.
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               7159299
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0320
_oxford_refine_ls_wr_factor_all  0.0832
_oxford_hooft_y                  -0.005(8)
_oxford_bijvoet_difference       0.003(7)
_oxford_refined_flack_x          -0.001(12)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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
O1 O 0.82516(10) 0.80454(14) 0.88807(4) 0.0350 1.0000 Uani . . . . . .
C2 C 0.88886(12) 0.69147(17) 0.88099(4) 0.0261 1.0000 Uani . . . . . .
C3 C 0.85083(12) 0.52870(17) 0.88108(4) 0.0256 1.0000 Uani . . . . . .
C4 C 0.73478(13) 0.46339(19) 0.89080(5) 0.0323 1.0000 Uani . . . . . .
C5 C 0.72510(15) 0.3051(2) 0.88878(6) 0.0375 1.0000 Uani . . . . . .
C6 C 0.82939(15) 0.21455(19) 0.87897(5) 0.0348 1.0000 Uani . . . . . .
C7 C 0.94591(13) 0.28155(17) 0.87005(4) 0.0274 1.0000 Uani . . . . . .
C8 C 0.95334(11) 0.43892(16) 0.86990(4) 0.0227 1.0000 Uani . . . . . .
C9 C 1.06767(11) 0.54004(15) 0.86339(4) 0.0215 1.0000 Uani . . . . . .
C10 C 1.13065(11) 0.55942(16) 0.81706(4) 0.0234 1.0000 Uani . . . . . .
C11 C 1.18534(12) 0.72292(16) 0.82320(5) 0.0270 1.0000 Uani . . . . . .
C12 C 1.07956(12) 0.81165(16) 0.84657(4) 0.0250 1.0000 Uani . . . . . .
N13 N 1.01670(10) 0.69247(13) 0.87166(4) 0.0239 1.0000 Uani . . . . . .
O21 O 1.16978(8) 0.50021(12) 0.89620(3) 0.0251 1.0000 Uani . . . . . .
Si22 Si 1.18952(3) 0.53897(5) 0.952976(12) 0.0261 1.0000 Uani . . . . . .
C23 C 1.04339(14) 0.5013(3) 0.98415(5) 0.0447 1.0000 Uani . . . . . .
C24 C 1.2403(2) 0.7414(2) 0.96195(6) 0.0488 1.0000 Uani . . . . . .
C25 C 1.32161(13) 0.4029(2) 0.97264(5) 0.0342 1.0000 Uani . . . . . .
C26 C 1.2741(2) 0.2388(3) 0.96838(8) 0.0566 1.0000 Uani . . . . . .
C27 C 1.36762(17) 0.4353(3) 1.02347(5) 0.0533 1.0000 Uani . . . . . .
C28 C 1.43513(15) 0.4246(3) 0.94274(6) 0.0528 1.0000 Uani . . . . . .
C31 C 1.04894(12) 0.54821(17) 0.77109(4) 0.0272 1.0000 Uani . . . . . .
O32 O 1.08831(12) 0.5883(2) 0.73509(4) 0.0580 1.0000 Uani . . . . . .
O33 O 0.93442(9) 0.48844(12) 0.77466(3) 0.0283 1.0000 Uani . . . . . .
C34 C 0.85118(14) 0.4856(2) 0.73186(5) 0.0380 1.0000 Uani . . . . . .
C41 C 0.98809(12) 0.88503(16) 0.80919(4) 0.0254 1.0000 Uani . . . . . .
O42 O 0.89499(9) 0.82473(13) 0.79045(3) 0.0318 1.0000 Uani . . . . . .
O43 O 1.03111(10) 1.02380(12) 0.79911(3) 0.0296 1.0000 Uani . . . . . .
C44 C 0.95804(15) 1.10523(17) 0.76145(5) 0.0331 1.0000 Uani . . . . . .
C45 C 1.00548(14) 1.06461(17) 0.71511(5) 0.0296 1.0000 Uani . . . . . .
C46 C 0.95041(15) 0.94518(18) 0.68880(5) 0.0339 1.0000 Uani . . . . . .
C47 C 0.99656(17) 0.90843(19) 0.64628(5) 0.0382 1.0000 Uani . . . . . .
C48 C 1.09728(16) 0.9901(2) 0.62983(5) 0.0397 1.0000 Uani . . . . . .
C49 C 1.15149(16) 1.1103(2) 0.65550(6) 0.0433 1.0000 Uani . . . . . .
C50 C 1.10537(16) 1.1478(2) 0.69817(6) 0.0385 1.0000 Uani . . . . . .
O51 O 0.68088(10) 0.75409(13) 0.61452(4) 0.0385 1.0000 Uani . . . . . .
C52 C 0.61384(12) 0.64130(16) 0.61780(5) 0.0258 1.0000 Uani . . . . . .
C53 C 0.64965(12) 0.47794(16) 0.61653(4) 0.0240 1.0000 Uani . . . . . .
C54 C 0.76708(13) 0.41221(18) 0.60888(5) 0.0305 1.0000 Uani . . . . . .
C55 C 0.77526(14) 0.25433(19) 0.61005(5) 0.0326 1.0000 Uani . . . . . .
C56 C 0.66812(14) 0.16473(18) 0.61747(5) 0.0316 1.0000 Uani . . . . . .
C57 C 0.55041(13) 0.23164(16) 0.62467(4) 0.0265 1.0000 Uani . . . . . .
C58 C 0.54387(11) 0.38952(16) 0.62540(4) 0.0218 1.0000 Uani . . . . . .
C59 C 0.43006(10) 0.49267(15) 0.63133(4) 0.0209 1.0000 Uani . . . . . .
C60 C 0.36645(11) 0.51132(16) 0.67785(4) 0.0238 1.0000 Uani . . . . . .
C61 C 0.31671(12) 0.67662(17) 0.67342(5) 0.0275 1.0000 Uani . . . . . .
C62 C 0.42521(12) 0.76330(16) 0.65114(4) 0.0251 1.0000 Uani . . . . . .
N63 N 0.48392(10) 0.64464(13) 0.62417(4) 0.0232 1.0000 Uani . . . . . .
O71 O 0.32834(8) 0.45574(12) 0.59803(3) 0.0243 1.0000 Uani . . . . . .
Si72 Si 0.30879(3) 0.50029(5) 0.541706(11) 0.0236 1.0000 Uani . . . . . .
C73 C 0.26166(17) 0.7044(2) 0.53457(6) 0.0401 1.0000 Uani . . . . . .
C74 C 0.45493(13) 0.4619(2) 0.51069(5) 0.0384 1.0000 Uani . . . . . .
C75 C 0.17391(12) 0.36947(18) 0.52084(4) 0.0272 1.0000 Uani . . . . . .
C76 C 0.21881(16) 0.2038(2) 0.52341(6) 0.0403 1.0000 Uani . . . . . .
C77 C 0.12773(15) 0.4081(2) 0.47037(5) 0.0403 1.0000 Uani . . . . . .
C78 C 0.06083(13) 0.3907(2) 0.55132(5) 0.0370 1.0000 Uani . . . . . .
C81 C 0.45491(12) 0.47976(16) 0.72109(4) 0.0244 1.0000 Uani . . . . . .
O82 O 0.54603(10) 0.39642(12) 0.72271(3) 0.0308 1.0000 Uani . . . . . .
O83 O 0.41448(10) 0.54968(15) 0.75863(3) 0.0376 1.0000 Uani . . . . . .
C84 C 0.49775(15) 0.5292(2) 0.80054(5) 0.0407 1.0000 Uani . . . . . .
C91 C 0.52025(12) 0.82251(16) 0.68947(4) 0.0256 1.0000 Uani . . . . . .
O92 O 0.59791(10) 0.74415(13) 0.71126(4) 0.0365 1.0000 Uani . . . . . .
O93 O 0.50175(10) 0.97021(12) 0.69710(3) 0.0309 1.0000 Uani . . . . . .
C94 C 0.58378(14) 1.03748(17) 0.73476(5) 0.0332 1.0000 Uani . . . . . .
C95 C 0.52302(13) 1.02631(16) 0.78014(5) 0.0291 1.0000 Uani . . . . . .
C96 C 0.40948(15) 1.1034(2) 0.78694(6) 0.0389 1.0000 Uani . . . . . .
C97 C 0.35669(16) 1.0957(2) 0.82991(7) 0.0458 1.0000 Uani . . . . . .
C98 C 0.41629(17) 1.0113(2) 0.86581(5) 0.0444 1.0000 Uani . . . . . .
C99 C 0.52742(17) 0.9323(2) 0.85881(5) 0.0432 1.0000 Uani . . . . . .
C100 C 0.58113(15) 0.9405(2) 0.81618(5) 0.0367 1.0000 Uani . . . . . .
H41 H 0.6675 0.5248 0.8990 0.0383 1.0000 Uiso R . . . . .
H51 H 0.6466 0.2592 0.8943 0.0456 1.0000 Uiso R . . . . .
H61 H 0.8223 0.1096 0.8795 0.0419 1.0000 Uiso R . . . . .
H71 H 1.0168 0.2200 0.8643 0.0334 1.0000 Uiso R . . . . .
H101 H 1.1983 0.4853 0.8153 0.0269 1.0000 Uiso R . . . . .
H111 H 1.2626 0.7233 0.8451 0.0321 1.0000 Uiso R . . . . .
H112 H 1.2030 0.7685 0.7946 0.0329 1.0000 Uiso R . . . . .
H121 H 1.1144 0.8894 0.8679 0.0295 1.0000 Uiso R . . . . .
H231 H 1.0647 0.5018 1.0174 0.0682 1.0000 Uiso R . . . . .
H232 H 1.0074 0.4044 0.9751 0.0658 1.0000 Uiso R . . . . .
H233 H 0.9795 0.5809 0.9774 0.0658 1.0000 Uiso R . . . . .
H241 H 1.2618 0.7609 0.9939 0.0729 1.0000 Uiso R . . . . .
H242 H 1.3114 0.7626 0.9442 0.0728 1.0000 Uiso R . . . . .
H243 H 1.1688 0.8067 0.9512 0.0739 1.0000 Uiso R . . . . .
H261 H 1.3403 0.1673 0.9777 0.0847 1.0000 Uiso R . . . . .
H262 H 1.2044 0.2246 0.9874 0.0845 1.0000 Uiso R . . . . .
H263 H 1.2445 0.2152 0.9362 0.0850 1.0000 Uiso R . . . . .
H273 H 1.4368 0.3623 1.0325 0.0788 1.0000 Uiso R . . . . .
H272 H 1.4033 0.5384 1.0265 0.0803 1.0000 Uiso R . . . . .
H271 H 1.2992 0.4241 1.0439 0.0788 1.0000 Uiso R . . . . .
H281 H 1.5044 0.3553 0.9540 0.0782 1.0000 Uiso R . . . . .
H282 H 1.4644 0.5282 0.9466 0.0784 1.0000 Uiso R . . . . .
H283 H 1.4111 0.4055 0.9100 0.0777 1.0000 Uiso R . . . . .
H341 H 0.7734 0.4318 0.7388 0.0574 1.0000 Uiso R . . . . .
H342 H 0.8321 0.5889 0.7224 0.0569 1.0000 Uiso R . . . . .
H343 H 0.8920 0.4306 0.7075 0.0573 1.0000 Uiso R . . . . .
H441 H 0.9734 1.2137 0.7674 0.0392 1.0000 Uiso R . . . . .
H442 H 0.8661 1.0799 0.7633 0.0391 1.0000 Uiso R . . . . .
H461 H 0.8818 0.8892 0.6997 0.0398 1.0000 Uiso R . . . . .
H471 H 0.9568 0.8263 0.6293 0.0462 1.0000 Uiso R . . . . .
H481 H 1.1270 0.9648 0.6006 0.0477 1.0000 Uiso R . . . . .
H491 H 1.2197 1.1678 0.6447 0.0521 1.0000 Uiso R . . . . .
H501 H 1.1398 1.2298 0.7154 0.0450 1.0000 Uiso R . . . . .
H541 H 0.8360 0.4753 0.6026 0.0370 1.0000 Uiso R . . . . .
H551 H 0.8546 0.2065 0.6054 0.0395 1.0000 Uiso R . . . . .
H561 H 0.6743 0.0598 0.6164 0.0382 1.0000 Uiso R . . . . .
H571 H 0.4793 0.1741 0.6298 0.0321 1.0000 Uiso R . . . . .
H601 H 0.2988 0.4414 0.6780 0.0281 1.0000 Uiso R . . . . .
H611 H 0.2975 0.7241 0.7024 0.0337 1.0000 Uiso R . . . . .
H612 H 0.2426 0.6781 0.6517 0.0333 1.0000 Uiso R . . . . .
H621 H 0.3948 0.8481 0.6318 0.0288 1.0000 Uiso R . . . . .
H731 H 0.2370 0.7245 0.5024 0.0601 1.0000 Uiso R . . . . .
H732 H 0.3316 0.7671 0.5457 0.0607 1.0000 Uiso R . . . . .
H733 H 0.1918 0.7229 0.5520 0.0606 1.0000 Uiso R . . . . .
H741 H 0.4359 0.4651 0.4771 0.0591 1.0000 Uiso R . . . . .
H742 H 0.5222 0.5329 0.5196 0.0583 1.0000 Uiso R . . . . .
H743 H 0.4873 0.3612 0.5186 0.0583 1.0000 Uiso R . . . . .
H761 H 0.1483 0.1364 0.5142 0.0583 1.0000 Uiso R . . . . .
H762 H 0.2524 0.1760 0.5545 0.0589 1.0000 Uiso R . . . . .
H763 H 0.2853 0.1883 0.5024 0.0589 1.0000 Uiso R . . . . .
H773 H 0.0579 0.3390 0.4599 0.0592 1.0000 Uiso R . . . . .
H772 H 0.0964 0.5145 0.4671 0.0593 1.0000 Uiso R . . . . .
H771 H 0.1945 0.3924 0.4493 0.0585 1.0000 Uiso R . . . . .
H781 H -0.0104 0.3253 0.5403 0.0547 1.0000 Uiso R . . . . .
H782 H 0.0862 0.3638 0.5835 0.0558 1.0000 Uiso R . . . . .
H783 H 0.0329 0.4949 0.5500 0.0554 1.0000 Uiso R . . . . .
H841 H 0.4605 0.5889 0.8249 0.0602 1.0000 Uiso R . . . . .
H842 H 0.5824 0.5686 0.7955 0.0608 1.0000 Uiso R . . . . .
H843 H 0.5048 0.4222 0.8080 0.0611 1.0000 Uiso R . . . . .
H941 H 0.5969 1.1415 0.7257 0.0401 1.0000 Uiso R . . . . .
H942 H 0.6666 0.9835 0.7356 0.0398 1.0000 Uiso R . . . . .
H961 H 0.3697 1.1565 0.7624 0.0469 1.0000 Uiso R . . . . .
H971 H 0.2802 1.1485 0.8346 0.0551 1.0000 Uiso R . . . . .
H981 H 0.3806 1.0101 0.8951 0.0536 1.0000 Uiso R . . . . .
H991 H 0.5680 0.8733 0.8829 0.0524 1.0000 Uiso R . . . . .
H1001 H 0.6562 0.8894 0.8111 0.0450 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'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.3390/antibiotics12010009 2023
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
O1 . C2 . C3 . 129.14(12) yes
O1 . C2 . N13 . 125.16(14) yes
C3 . C2 . N13 . 105.70(11) yes
C2 . C3 . C4 . 129.49(13) yes
C2 . C3 . C8 . 109.42(11) yes
C4 . C3 . C8 . 121.08(14) yes
C3 . C4 . C5 . 117.64(14) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 122.2 no
C4 . C5 . C6 . 121.28(14) yes
C4 . C5 . H51 . 118.8 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.43(15) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . C8 . 118.10(14) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 121.7 no
C3 . C8 . C7 . 121.35(12) yes
C3 . C8 . C9 . 109.27(12) yes
C7 . C8 . C9 . 129.09(12) yes
C8 . C9 . C10 . 124.41(10) yes
C8 . C9 . N13 . 102.27(9) yes
C10 . C9 . N13 . 103.00(10) yes
C8 . C9 . O21 . 109.77(10) yes
C10 . C9 . O21 . 104.78(9) yes
N13 . C9 . O21 . 112.45(10) yes
C9 . C10 . C11 . 100.44(10) yes
C9 . C10 . C31 . 119.77(10) yes
C11 . C10 . C31 . 109.74(11) yes
C9 . C10 . H101 . 109.5 no
C11 . C10 . H101 . 111.2 no
C31 . C10 . H101 . 106.1 no
C10 . C11 . C12 . 104.11(10) yes
C10 . C11 . H111 . 110.7 no
C12 . C11 . H111 . 107.3 no
C10 . C11 . H112 . 112.7 no
C12 . C11 . H112 . 111.0 no
H111 . C11 . H112 . 110.6 no
C11 . C12 . N13 . 102.75(11) yes
C11 . C12 . C41 . 109.60(10) yes
N13 . C12 . C41 . 111.64(10) yes
C11 . C12 . H121 . 112.4 no
N13 . C12 . H121 . 110.5 no
C41 . C12 . H121 . 109.8 no
C9 . N13 . C12 . 112.94(10) yes
C9 . N13 . C2 . 113.27(11) yes
C12 . N13 . C2 . 125.49(11) yes
C9 . O21 . Si22 . 129.54(8) yes
O21 . Si22 . C23 . 113.00(6) yes
O21 . Si22 . C24 . 110.06(7) yes
C23 . Si22 . C24 . 109.75(10) yes
O21 . Si22 . C25 . 101.63(6) yes
C23 . Si22 . C25 . 110.79(8) yes
C24 . Si22 . C25 . 111.41(8) yes
Si22 . C23 . H231 . 109.9 no
Si22 . C23 . H232 . 110.3 no
H231 . C23 . H232 . 109.3 no
Si22 . C23 . H233 . 110.7 no
H231 . C23 . H233 . 107.4 no
H232 . C23 . H233 . 109.2 no
Si22 . C24 . H241 . 110.6 no
Si22 . C24 . H242 . 109.7 no
H241 . C24 . H242 . 110.4 no
Si22 . C24 . H243 . 108.1 no
H241 . C24 . H243 . 108.9 no
H242 . C24 . H243 . 109.1 no
Si22 . C25 . C26 . 110.20(11) yes
Si22 . C25 . C27 . 110.03(12) yes
C26 . C25 . C27 . 109.21(16) yes
Si22 . C25 . C28 . 109.62(11) yes
C26 . C25 . C28 . 109.54(17) yes
C27 . C25 . C28 . 108.21(13) yes
C25 . C26 . H261 . 111.7 no
C25 . C26 . H262 . 109.7 no
H261 . C26 . H262 . 108.8 no
C25 . C26 . H263 . 110.8 no
H261 . C26 . H263 . 107.4 no
H262 . C26 . H263 . 108.3 no
C25 . C27 . H273 . 107.8 no
C25 . C27 . H272 . 110.2 no
H273 . C27 . H272 . 107.8 no
C25 . C27 . H271 . 111.6 no
H273 . C27 . H271 . 109.7 no
H272 . C27 . H271 . 109.6 no
C25 . C28 . H281 . 108.8 no
C25 . C28 . H282 . 107.9 no
H281 . C28 . H282 . 108.9 no
C25 . C28 . H283 . 111.6 no
H281 . C28 . H283 . 110.2 no
H282 . C28 . H283 . 109.4 no
C10 . C31 . O32 . 121.78(12) yes
C10 . C31 . O33 . 114.35(11) yes
O32 . C31 . O33 . 123.86(12) yes
C31 . O33 . C34 . 115.54(11) yes
O33 . C34 . H341 . 107.0 no
O33 . C34 . H342 . 108.9 no
H341 . C34 . H342 . 110.7 no
O33 . C34 . H343 . 110.6 no
H341 . C34 . H343 . 109.0 no
H342 . C34 . H343 . 110.5 no
C12 . C41 . O42 . 125.25(13) yes
C12 . C41 . O43 . 109.39(11) yes
O42 . C41 . O43 . 125.29(13) yes
C41 . O43 . C44 . 115.97(11) yes
O43 . C44 . C45 . 110.75(11) yes
O43 . C44 . H441 . 105.8 no
C45 . C44 . H441 . 109.1 no
O43 . C44 . H442 . 107.9 no
C45 . C44 . H442 . 112.3 no
H441 . C44 . H442 . 110.8 no
C44 . C45 . C46 . 120.78(14) yes
C44 . C45 . C50 . 119.63(14) yes
C46 . C45 . C50 . 119.58(14) yes
C45 . C46 . C47 . 119.88(15) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 119.9 no
C46 . C47 . C48 . 120.37(15) yes
C46 . C47 . H471 . 117.5 no
C48 . C47 . H471 . 122.1 no
C47 . C48 . C49 . 120.11(15) yes
C47 . C48 . H481 . 119.5 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . C50 . 119.73(16) yes
C48 . C49 . H491 . 121.2 no
C50 . C49 . H491 . 119.0 no
C49 . C50 . C45 . 120.31(15) yes
C49 . C50 . H501 . 120.5 no
C45 . C50 . H501 . 119.2 no
O51 . C52 . C53 . 129.25(12) yes
O51 . C52 . N63 . 124.69(13) yes
C53 . C52 . N63 . 106.05(11) yes
C52 . C53 . C54 . 129.26(12) yes
C52 . C53 . C58 . 109.09(11) yes
C54 . C53 . C58 . 121.64(13) yes
C53 . C54 . C55 . 117.60(13) yes
C53 . C54 . H541 . 119.3 no
C55 . C54 . H541 . 123.1 no
C54 . C55 . C56 . 120.99(13) yes
C54 . C55 . H551 . 119.4 no
C56 . C55 . H551 . 119.6 no
C55 . C56 . C57 . 120.99(14) yes
C55 . C56 . H561 . 119.7 no
C57 . C56 . H561 . 119.3 no
C56 . C57 . C58 . 117.86(13) yes
C56 . C57 . H571 . 121.9 no
C58 . C57 . H571 . 120.2 no
C53 . C58 . C57 . 120.82(12) yes
C53 . C58 . C59 . 109.42(11) yes
C57 . C58 . C59 . 129.59(12) yes
C58 . C59 . C60 . 123.54(10) yes
C58 . C59 . N63 . 102.21(9) yes
C60 . C59 . N63 . 102.74(10) yes
C58 . C59 . O71 . 110.21(10) yes
C60 . C59 . O71 . 105.10(9) yes
N63 . C59 . O71 . 112.92(10) yes
C59 . C60 . C61 . 101.05(10) yes
C59 . C60 . C81 . 114.51(10) yes
C61 . C60 . C81 . 114.84(11) yes
C59 . C60 . H601 . 108.0 no
C61 . C60 . H601 . 111.4 no
C81 . C60 . H601 . 106.9 no
C60 . C61 . C62 . 103.99(10) yes
C60 . C61 . H611 . 115.0 no
C62 . C61 . H611 . 110.7 no
C60 . C61 . H612 . 108.6 no
C62 . C61 . H612 . 107.8 no
H611 . C61 . H612 . 110.3 no
C61 . C62 . N63 . 102.88(11) yes
C61 . C62 . C91 . 109.09(10) yes
N63 . C62 . C91 . 110.50(10) yes
C61 . C62 . H621 . 113.3 no
N63 . C62 . H621 . 111.9 no
C91 . C62 . H621 . 109.1 no
C59 . N63 . C62 . 112.94(10) yes
C59 . N63 . C52 . 113.01(11) yes
C62 . N63 . C52 . 122.77(11) yes
C59 . O71 . Si72 . 129.64(8) yes
O71 . Si72 . C73 . 110.16(6) yes
O71 . Si72 . C74 . 112.32(6) yes
C73 . Si72 . C74 . 109.96(8) yes
O71 . Si72 . C75 . 101.76(5) yes
C73 . Si72 . C75 . 111.26(7) yes
C74 . Si72 . C75 . 111.17(7) yes
Si72 . C73 . H731 . 109.5 no
Si72 . C73 . H732 . 109.0 no
H731 . C73 . H732 . 111.4 no
Si72 . C73 . H733 . 108.7 no
H731 . C73 . H733 . 108.8 no
H732 . C73 . H733 . 109.4 no
Si72 . C74 . H741 . 111.0 no
Si72 . C74 . H742 . 111.6 no
H741 . C74 . H742 . 109.8 no
Si72 . C74 . H743 . 109.8 no
H741 . C74 . H743 . 107.6 no
H742 . C74 . H743 . 106.9 no
Si72 . C75 . C76 . 110.01(9) yes
Si72 . C75 . C77 . 110.16(10) yes
C76 . C75 . C77 . 109.25(13) yes
Si72 . C75 . C78 . 109.59(10) yes
C76 . C75 . C78 . 109.58(13) yes
C77 . C75 . C78 . 108.23(11) yes
C75 . C76 . H761 . 109.9 no
C75 . C76 . H762 . 111.9 no
H761 . C76 . H762 . 108.6 no
C75 . C76 . H763 . 109.7 no
H761 . C76 . H763 . 108.2 no
H762 . C76 . H763 . 108.3 no
C75 . C77 . H773 . 109.3 no
C75 . C77 . H772 . 112.1 no
H773 . C77 . H772 . 108.5 no
C75 . C77 . H771 . 111.8 no
H773 . C77 . H771 . 106.0 no
H772 . C77 . H771 . 108.8 no
C75 . C78 . H781 . 110.2 no
C75 . C78 . H782 . 110.3 no
H781 . C78 . H782 . 108.5 no
C75 . C78 . H783 . 109.8 no
H781 . C78 . H783 . 108.8 no
H782 . C78 . H783 . 109.2 no
C60 . C81 . O82 . 125.22(12) yes
C60 . C81 . O83 . 111.65(11) yes
O82 . C81 . O83 . 123.01(12) yes
C81 . O83 . C84 . 114.25(11) yes
O83 . C84 . H841 . 106.6 no
O83 . C84 . H842 . 109.4 no
H841 . C84 . H842 . 109.4 no
O83 . C84 . H843 . 109.8 no
H841 . C84 . H843 . 112.7 no
H842 . C84 . H843 . 108.9 no
C62 . C91 . O92 . 124.35(13) yes
C62 . C91 . O93 . 110.87(11) yes
O92 . C91 . O93 . 124.70(13) yes
C91 . O93 . C94 . 115.57(11) yes
O93 . C94 . C95 . 111.01(11) yes
O93 . C94 . H941 . 105.5 no
C95 . C94 . H941 . 112.2 no
O93 . C94 . H942 . 107.1 no
C95 . C94 . H942 . 112.0 no
H941 . C94 . H942 . 108.6 no
C94 . C95 . C96 . 120.82(14) yes
C94 . C95 . C100 . 119.88(14) yes
C96 . C95 . C100 . 119.29(14) yes
C95 . C96 . C97 . 119.96(16) yes
C95 . C96 . H961 . 118.7 no
C97 . C96 . H961 . 121.4 no
C96 . C97 . C98 . 120.27(16) yes
C96 . C97 . H971 . 120.0 no
C98 . C97 . H971 . 119.7 no
C97 . C98 . C99 . 119.80(15) yes
C97 . C98 . H981 . 119.2 no
C99 . C98 . H981 . 121.0 no
C98 . C99 . C100 . 120.22(16) yes
C98 . C99 . H991 . 120.4 no
C100 . C99 . H991 . 119.4 no
C99 . C100 . C95 . 120.43(15) yes
C99 . C100 . H1001 . 121.2 no
C95 . C100 . H1001 . 118.3 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
O1 . C2 . 1.2199(18) yes
C2 . C3 . 1.480(2) yes
C2 . N13 . 1.3849(16) yes
C3 . C4 . 1.3903(18) yes
C3 . C8 . 1.3879(17) yes
C4 . C5 . 1.391(2) yes
C4 . H41 . 0.930 no
C5 . C6 . 1.396(2) yes
C5 . H51 . 0.939 no
C6 . C7 . 1.3949(19) yes
C6 . H61 . 0.923 no
C7 . C8 . 1.381(2) yes
C7 . H71 . 0.942 no
C8 . C9 . 1.5122(16) yes
C9 . C10 . 1.5420(15) yes
C9 . N13 . 1.4641(16) yes
C9 . O21 . 1.4178(13) yes
C10 . C11 . 1.5478(18) yes
C10 . C31 . 1.5266(16) yes
C10 . H101 . 0.965 no
C11 . C12 . 1.5477(17) yes
C11 . H111 . 0.989 no
C11 . H112 . 0.945 no
C12 . N13 . 1.4548(16) yes
C12 . C41 . 1.5296(17) yes
C12 . H121 . 0.971 no
O21 . Si22 . 1.6695(9) yes
Si22 . C23 . 1.8606(15) yes
Si22 . C24 . 1.8636(19) yes
Si22 . C25 . 1.8815(15) yes
C23 . H231 . 0.968 no
C23 . H232 . 0.957 no
C23 . H233 . 0.976 no
C24 . H241 . 0.948 no
C24 . H242 . 0.952 no
C24 . H243 . 0.975 no
C25 . C26 . 1.523(3) yes
C25 . C27 . 1.535(2) yes
C25 . C28 . 1.5311(19) yes
C26 . H261 . 0.958 no
C26 . H262 . 0.952 no
C26 . H263 . 0.978 no
C27 . H273 . 0.986 no
C27 . H272 . 0.979 no
C27 . H271 . 0.965 no
C28 . H281 . 0.982 no
C28 . H282 . 0.961 no
C28 . H283 . 0.974 no
C31 . O32 . 1.1975(18) yes
C31 . O33 . 1.3195(16) yes
O33 . C34 . 1.4573(15) yes
C34 . H341 . 0.974 no
C34 . H342 . 0.963 no
C34 . H343 . 0.977 no
C41 . O42 . 1.2016(17) yes
C41 . O43 . 1.3358(17) yes
O43 . C44 . 1.4664(16) yes
C44 . C45 . 1.5019(18) yes
C44 . H441 . 0.977 no
C44 . H442 . 0.993 no
C45 . C46 . 1.392(2) yes
C45 . C50 . 1.393(2) yes
C46 . C47 . 1.388(2) yes
C46 . H461 . 0.943 no
C47 . C48 . 1.387(2) yes
C47 . H471 . 0.948 no
C48 . C49 . 1.385(3) yes
C48 . H481 . 0.945 no
C49 . C50 . 1.393(2) yes
C49 . H491 . 0.946 no
C50 . H501 . 0.931 no
O51 . C52 . 1.2198(18) yes
C52 . C53 . 1.4805(19) yes
C52 . N63 . 1.3866(16) yes
C53 . C54 . 1.3902(17) yes
C53 . C58 . 1.3909(17) yes
C54 . C55 . 1.386(2) yes
C54 . H541 . 0.937 no
C55 . C56 . 1.399(2) yes
C55 . H551 . 0.949 no
C56 . C57 . 1.3943(19) yes
C56 . H561 . 0.922 no
C57 . C58 . 1.385(2) yes
C57 . H571 . 0.920 no
C58 . C59 . 1.5153(16) yes
C59 . C60 . 1.5494(15) yes
C59 . N63 . 1.4664(16) yes
C59 . O71 . 1.4178(13) yes
C60 . C61 . 1.5410(19) yes
C60 . C81 . 1.5224(16) yes
C60 . H601 . 0.937 no
C61 . C62 . 1.5453(18) yes
C61 . H611 . 0.968 no
C61 . H612 . 0.961 no
C62 . N63 . 1.4606(16) yes
C62 . C91 . 1.5226(17) yes
C62 . H621 . 0.969 no
O71 . Si72 . 1.6677(9) yes
Si72 . C73 . 1.8622(17) yes
Si72 . C74 . 1.8593(14) yes
Si72 . C75 . 1.8828(14) yes
C73 . H731 . 0.959 no
C73 . H732 . 0.953 no
C73 . H733 . 0.932 no
C74 . H741 . 0.973 no
C74 . H742 . 0.960 no
C74 . H743 . 0.967 no
C75 . C76 . 1.526(2) yes
C75 . C77 . 1.5367(17) yes
C75 . C78 . 1.5371(17) yes
C76 . H761 . 0.968 no
C76 . H762 . 0.969 no
C76 . H763 . 0.965 no
C77 . H773 . 0.979 no
C77 . H772 . 0.990 no
C77 . H771 . 0.970 no
C78 . H781 . 0.975 no
C78 . H782 . 0.975 no
C78 . H783 . 0.958 no
C81 . O82 . 1.1996(17) yes
C81 . O83 . 1.3392(16) yes
O83 . C84 . 1.4482(15) yes
C84 . H841 . 0.981 no
C84 . H842 . 0.972 no
C84 . H843 . 0.963 no
C91 . O92 . 1.2049(18) yes
C91 . O93 . 1.3290(17) yes
O93 . C94 . 1.4582(16) yes
C94 . C95 . 1.4996(19) yes
C94 . H941 . 0.961 no
C94 . H942 . 0.987 no
C95 . C96 . 1.394(2) yes
C95 . C100 . 1.386(2) yes
C96 . C97 . 1.395(2) yes
C96 . H961 . 0.919 no
C97 . C98 . 1.383(3) yes
C97 . H971 . 0.943 no
C98 . C99 . 1.382(3) yes
C98 . H981 . 0.949 no
C99 . C100 . 1.391(2) yes
C99 . H991 . 0.942 no
C100 . H1001 . 0.925 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
C7 . H71 . O43 1_545 127 0.94 2.56 3.217(2) yes
C34 . H341 . O82 . 148 0.97 2.41 3.282(2) yes
C44 . H441 . O33 1_565 161 0.98 2.45 3.390(2) yes
C94 . H941 . O82 1_565 154 0.96 2.30 3.185(2) yes
