# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A23255O_019
_database_code_depnum_ccdc_archive 'CCDC 2385995'
loop_
_audit_author_name
_audit_author_address
'Dongwook Kim'
;Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS)
South Korea
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H34 I N O5 Si'
_chemical_formula_sum            'C21 H34 I N O5 Si'
_chemical_formula_weight         535.48

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9672(4)
_cell_length_b                   14.2728(6)
_cell_length_c                   19.4271(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2486.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    2035(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    1.365
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      2035(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\/Y\`iS 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34500
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5717
_reflns_number_gt                5072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+0.0427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5717
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
O1 O 0.7339(3) 0.67516(16) 0.67707(15) 0.0564(7) Uani 1 1 d . . . . .
C2 C 0.6404(4) 0.6904(2) 0.63374(16) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.5912(4) 0.7867(2) 0.61584(16) 0.0361(7) Uani 1 1 d . . . . .
I4 I 0.68496(3) 0.89501(2) 0.67453(2) 0.05551(9) Uani 1 1 d . . . . .
C5 C 0.4946(4) 0.8049(2) 0.56576(17) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.467036 0.866666 0.557367 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4289(4) 0.7285(2) 0.52245(16) 0.0360(7) Uani 1 1 d . . . . .
H6 H 0.420877 0.751568 0.475089 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5263(4) 0.6413(2) 0.52189(16) 0.0332(6) Uani 1 1 d . . . . .
H7A H 0.475497 0.591381 0.497485 0.040 Uiso 1 1 calc R U . . .
H7B H 0.618813 0.654640 0.497916 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5602(3) 0.6101(2) 0.59492(14) 0.0287(6) Uani 1 1 d . . . . .
O9 O 0.4234(2) 0.59412(15) 0.63199(10) 0.0328(4) Uani 1 1 d . . . . .
O10 O 0.2809(2) 0.70824(16) 0.54700(12) 0.0402(5) Uani 1 1 d . . . . .
Si11 Si 0.25984(10) 0.64310(7) 0.61679(5) 0.0385(2) Uani 1 1 d . . . . .
C12 C 0.2259(12) 0.7268(7) 0.6937(3) 0.0406(19) Uani 0.655(19) 1 d . . P A 1
H12 H 0.305103 0.773999 0.691880 0.049 Uiso 0.655(19) 1 calc R U P A 1
C13 C 0.248(2) 0.6732(18) 0.7606(7) 0.053(3) Uani 0.655(19) 1 d . . P A 1
H13A H 0.235104 0.714953 0.798862 0.080 Uiso 0.655(19) 1 calc R U P A 1
H13B H 0.346911 0.647327 0.761716 0.080 Uiso 0.655(19) 1 calc R U P A 1
H13C H 0.176317 0.623430 0.763448 0.080 Uiso 0.655(19) 1 calc R U P A 1
C14 C 0.0810(13) 0.7789(7) 0.6863(4) 0.061(3) Uani 0.655(19) 1 d . . P A 1
H14A H 0.072182 0.824116 0.722585 0.092 Uiso 0.655(19) 1 calc R U P A 1
H14B H -0.000497 0.735403 0.688846 0.092 Uiso 0.655(19) 1 calc R U P A 1
H14C H 0.078924 0.810306 0.642591 0.092 Uiso 0.655(19) 1 calc R U P A 1
C12B C 0.1722(19) 0.6951(10) 0.6904(6) 0.036(3) Uani 0.345(19) 1 d . . P A 2
H12B H 0.069581 0.672167 0.694691 0.043 Uiso 0.345(19) 1 calc R U P A 2
C13B C 0.254(5) 0.689(4) 0.762(2) 0.090(16) Uani 0.345(19) 1 d . . P A 2
H13D H 0.198239 0.723891 0.795917 0.135 Uiso 0.345(19) 1 calc R U P A 2
H13E H 0.352209 0.714428 0.758334 0.135 Uiso 0.345(19) 1 calc R U P A 2
H13F H 0.259698 0.624545 0.776433 0.135 Uiso 0.345(19) 1 calc R U P A 2
C14B C 0.172(3) 0.8047(9) 0.6821(7) 0.058(5) Uani 0.345(19) 1 d . . P A 2
H14D H 0.125699 0.832729 0.721622 0.086 Uiso 0.345(19) 1 calc R U P A 2
H14E H 0.117314 0.821447 0.641447 0.086 Uiso 0.345(19) 1 calc R U P A 2
H14F H 0.272734 0.826727 0.678193 0.086 Uiso 0.345(19) 1 calc R U P A 2
C15 C 0.1191(4) 0.5523(3) 0.5949(2) 0.0536(10) Uani 1 1 d . . . . .
H15 H 0.029005 0.585888 0.580491 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1676(5) 0.4923(3) 0.5334(2) 0.0610(10) Uani 1 1 d . . . . .
H16A H 0.089327 0.449203 0.521843 0.092 Uiso 1 1 calc R U . . .
H16B H 0.256025 0.457899 0.545303 0.092 Uiso 1 1 calc R U . . .
H16C H 0.187967 0.532033 0.494722 0.092 Uiso 1 1 calc R U . . .
C17 C 0.0738(5) 0.4900(3) 0.6558(3) 0.0678(13) Uani 1 1 d . . . . .
H17A H 0.004868 0.443049 0.640295 0.102 Uiso 1 1 calc R U . . .
H17B H 0.027275 0.527729 0.690637 0.102 Uiso 1 1 calc R U . . .
H17C H 0.160768 0.460273 0.674548 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6594(3) 0.5217(2) 0.60005(16) 0.0316(6) Uani 1 1 d . . . . .
H18 H 0.768(4) 0.546(3) 0.594(2) 0.047 Uiso 1 1 d . U . . .
C19 C 0.6398(3) 0.4664(2) 0.66701(18) 0.0372(7) Uani 1 1 d . . . . .
H19A H 0.733574 0.439008 0.681639 0.045 Uiso 1 1 calc R U . . .
H19B H 0.602238 0.506392 0.703452 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5264(4) 0.3900(2) 0.64900(16) 0.0393(7) Uani 1 1 d . . . . .
H20A H 0.537349 0.336314 0.679220 0.047 Uiso 1 1 calc R U . . .
H20B H 0.425297 0.413565 0.652595 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5634(4) 0.3641(2) 0.57531(17) 0.0387(7) Uani 1 1 d . . . . .
H21A H 0.635859 0.313672 0.573606 0.046 Uiso 1 1 calc R U . . .
H21B H 0.474648 0.345209 0.550391 0.046 Uiso 1 1 calc R U . . .
N22 N 0.6259(3) 0.45132(17) 0.54681(13) 0.0330(6) Uani 1 1 d . . . . .
C23 C 0.7005(4) 0.4531(2) 0.48619(16) 0.0362(7) Uani 1 1 d . . . . .
O24 O 0.7796(3) 0.51765(15) 0.46720(13) 0.0456(6) Uani 1 1 d . . . . .
O25 O 0.6736(3) 0.37451(14) 0.45025(11) 0.0439(5) Uani 1 1 d . . . . .
C26 C 0.7180(5) 0.3668(2) 0.3772(2) 0.0482(9) Uani 1 1 d . . . . .
C27 C 0.6416(6) 0.4429(3) 0.3359(2) 0.0699(13) Uani 1 1 d . . . . .
H27A H 0.660933 0.433349 0.287759 0.105 Uiso 1 1 calc R U . . .
H27B H 0.679305 0.502965 0.349596 0.105 Uiso 1 1 calc R U . . .
H27C H 0.536043 0.440481 0.343982 0.105 Uiso 1 1 calc R U . . .
C28 C 0.8869(5) 0.3697(3) 0.3706(3) 0.0684(13) Uani 1 1 d . . . . .
H28A H 0.915160 0.350806 0.324991 0.103 Uiso 1 1 calc R U . . .
H28B H 0.930610 0.327838 0.403579 0.103 Uiso 1 1 calc R U . . .
H28C H 0.921599 0.432305 0.379007 0.103 Uiso 1 1 calc R U . . .
C29 C 0.6596(6) 0.2705(3) 0.3588(2) 0.0641(12) Uani 1 1 d . . . . .
H29A H 0.682356 0.257138 0.311525 0.096 Uiso 1 1 calc R U . . .
H29B H 0.553533 0.268872 0.365391 0.096 Uiso 1 1 calc R U . . .
H29C H 0.705901 0.224493 0.387803 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C2 1.208(4) . ?
C2 C3 1.485(4) . ?
C2 C8 1.549(4) . ?
C3 C5 1.328(5) . ?
C3 I4 2.097(3) . ?
C5 C6 1.499(5) . ?
C5 H5 0.9300 . ?
C6 O10 1.440(4) . ?
C6 C7 1.520(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.518(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O9 1.441(3) . ?
C8 C18 1.548(4) . ?
O9 Si11 1.651(2) . ?
O10 Si11 1.655(2) . ?
Si11 C12B 1.793(12) . ?
Si11 C15 1.858(4) . ?
Si11 C12 1.937(7) . ?
C12 C14 1.504(12) . ?
C12 C13 1.521(19) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12B C14B 1.57(2) . ?
C12B C13B 1.58(4) . ?
C12B H12B 0.9800 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15 C16 1.533(6) . ?
C15 C17 1.535(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N22 1.472(4) . ?
C18 C19 1.532(4) . ?
C18 H18 1.04(4) . ?
C19 C20 1.531(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.515(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N22 1.473(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N22 C23 1.355(4) . ?
C23 O24 1.219(4) . ?
C23 O25 1.344(4) . ?
O25 C26 1.478(4) . ?
C26 C29 1.514(5) . ?
C26 C27 1.514(6) . ?
C26 C28 1.521(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O1 C2 C3 122.4(3) . . ?
O1 C2 C8 121.9(3) . . ?
C3 C2 C8 115.6(3) . . ?
C5 C3 C2 123.1(3) . . ?
C5 C3 I4 121.0(2) . . ?
C2 C3 I4 115.8(2) . . ?
C3 C5 C6 121.7(3) . . ?
C3 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
O10 C6 C5 108.8(3) . . ?
O10 C6 C7 111.6(2) . . ?
C5 C6 C7 111.9(3) . . ?
O10 C6 H6 108.1 . . ?
C5 C6 H6 108.1 . . ?
C7 C6 H6 108.1 . . ?
C8 C7 C6 110.4(3) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O9 C8 C7 110.1(2) . . ?
O9 C8 C18 109.1(2) . . ?
C7 C8 C18 114.5(2) . . ?
O9 C8 C2 105.6(2) . . ?
C7 C8 C2 109.3(2) . . ?
C18 C8 C2 107.8(2) . . ?
C8 O9 Si11 126.85(17) . . ?
C6 O10 Si11 119.29(18) . . ?
O9 Si11 O10 106.45(11) . . ?
O9 Si11 C12B 115.0(5) . . ?
O10 Si11 C12B 118.1(4) . . ?
O9 Si11 C15 110.44(15) . . ?
O10 Si11 C15 106.36(16) . . ?
C12B Si11 C15 100.0(6) . . ?
O9 Si11 C12 105.2(3) . . ?
O10 Si11 C12 107.7(3) . . ?
C15 Si11 C12 120.0(4) . . ?
C14 C12 C13 116.4(10) . . ?
C14 C12 Si11 111.5(7) . . ?
C13 C12 Si11 109.2(10) . . ?
C14 C12 H12 106.4 . . ?
C13 C12 H12 106.4 . . ?
Si11 C12 H12 106.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14B C12B C13B 98(3) . . ?
C14B C12B Si11 109.3(12) . . ?
C13B C12B Si11 118.7(19) . . ?
C14B C12B H12B 109.9 . . ?
C13B C12B H12B 109.9 . . ?
Si11 C12B H12B 109.9 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16 C15 C17 110.6(4) . . ?
C16 C15 Si11 112.1(3) . . ?
C17 C15 Si11 114.1(3) . . ?
C16 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
Si11 C15 H15 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N22 C18 C19 102.8(2) . . ?
N22 C18 C8 113.2(2) . . ?
C19 C18 C8 114.1(2) . . ?
N22 C18 H18 110(2) . . ?
C19 C18 H18 112(2) . . ?
C8 C18 H18 105(2) . . ?
C20 C19 C18 104.4(3) . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C21 C20 C19 104.1(3) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
N22 C21 C20 103.4(2) . . ?
N22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
N22 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
C23 N22 C18 119.8(3) . . ?
C23 N22 C21 122.1(2) . . ?
C18 N22 C21 112.9(2) . . ?
O24 C23 O25 125.3(3) . . ?
O24 C23 N22 124.4(3) . . ?
O25 C23 N22 110.3(3) . . ?
C23 O25 C26 120.8(2) . . ?
O25 C26 C29 101.6(3) . . ?
O25 C26 C27 109.6(3) . . ?
C29 C26 C27 111.7(4) . . ?
O25 C26 C28 110.3(4) . . ?
C29 C26 C28 110.4(3) . . ?
C27 C26 C28 112.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
O1 C2 C3 C5 176.2(3) . . . . ?
C8 C2 C3 C5 -5.8(5) . . . . ?
O1 C2 C3 I4 -3.5(4) . . . . ?
C8 C2 C3 I4 174.6(2) . . . . ?
C2 C3 C5 C6 -0.9(5) . . . . ?
I4 C3 C5 C6 178.8(2) . . . . ?
C3 C5 C6 O10 100.7(4) . . . . ?
C3 C5 C6 C7 -23.1(4) . . . . ?
O10 C6 C7 C8 -69.0(3) . . . . ?
C5 C6 C7 C8 53.3(3) . . . . ?
C6 C7 C8 O9 56.7(3) . . . . ?
C6 C7 C8 C18 -179.9(2) . . . . ?
C6 C7 C8 C2 -58.9(3) . . . . ?
O1 C2 C8 O9 95.0(3) . . . . ?
C3 C2 C8 O9 -83.0(3) . . . . ?
O1 C2 C8 C7 -146.5(3) . . . . ?
C3 C2 C8 C7 35.4(4) . . . . ?
O1 C2 C8 C18 -21.5(4) . . . . ?
C3 C2 C8 C18 160.4(3) . . . . ?
C7 C8 O9 Si11 -26.1(3) . . . . ?
C18 C8 O9 Si11 -152.5(2) . . . . ?
C2 C8 O9 Si11 91.9(3) . . . . ?
C5 C6 O10 Si11 -78.6(3) . . . . ?
C7 C6 O10 Si11 45.5(3) . . . . ?
C8 O9 Si11 O10 4.1(3) . . . . ?
C8 O9 Si11 C12B -128.7(6) . . . . ?
C8 O9 Si11 C15 119.1(3) . . . . ?
C8 O9 Si11 C12 -110.0(4) . . . . ?
C6 O10 Si11 O9 -13.5(3) . . . . ?
C6 O10 Si11 C12B 117.5(7) . . . . ?
C6 O10 Si11 C15 -131.3(3) . . . . ?
C6 O10 Si11 C12 98.9(4) . . . . ?
O9 Si11 C12B C14B 110.6(14) . . . . ?
O10 Si11 C12B C14B -16.4(18) . . . . ?
C15 Si11 C12B C14B -131.2(15) . . . . ?
O9 Si11 C12B C13B -1(3) . . . . ?
O10 Si11 C12B C13B -128(3) . . . . ?
C15 Si11 C12B C13B 117(3) . . . . ?
O9 Si11 C15 C16 -56.4(3) . . . . ?
O10 Si11 C15 C16 58.7(3) . . . . ?
C12B Si11 C15 C16 -177.9(5) . . . . ?
C12 Si11 C15 C16 -179.0(3) . . . . ?
O9 Si11 C15 C17 70.2(3) . . . . ?
O10 Si11 C15 C17 -174.7(3) . . . . ?
C12B Si11 C15 C17 -51.4(5) . . . . ?
C12 Si11 C15 C17 -52.4(4) . . . . ?
O9 C8 C18 N22 86.1(3) . . . . ?
C7 C8 C18 N22 -37.8(4) . . . . ?
C2 C8 C18 N22 -159.7(2) . . . . ?
O9 C8 C18 C19 -31.1(3) . . . . ?
C7 C8 C18 C19 -155.0(3) . . . . ?
C2 C8 C18 C19 83.2(3) . . . . ?
N22 C18 C19 C20 -27.6(3) . . . . ?
C8 C18 C19 C20 95.4(3) . . . . ?
C18 C19 C20 C21 35.7(3) . . . . ?
C19 C20 C21 N22 -29.0(3) . . . . ?
C19 C18 N22 C23 -145.2(3) . . . . ?
C8 C18 N22 C23 91.2(3) . . . . ?
C19 C18 N22 C21 9.8(3) . . . . ?
C8 C18 N22 C21 -113.8(3) . . . . ?
C20 C21 N22 C23 166.5(3) . . . . ?
C20 C21 N22 C18 12.1(3) . . . . ?
C18 N22 C23 O24 -11.6(5) . . . . ?
C21 N22 C23 O24 -164.3(3) . . . . ?
C18 N22 C23 O25 168.9(3) . . . . ?
C21 N22 C23 O25 16.3(4) . . . . ?
O24 C23 O25 C26 -11.2(5) . . . . ?
N22 C23 O25 C26 168.3(3) . . . . ?
C23 O25 C26 C29 -177.5(3) . . . . ?
C23 O25 C26 C27 -59.3(5) . . . . ?
C23 O25 C26 C28 65.4(4) . . . . ?

_refine_diff_density_max         0.178
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.053


























####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A24213O_004
_database_code_depnum_ccdc_archive 'CCDC 2387436'
loop_
_audit_author_name
_audit_author_address
'Dongwook Kim'
;Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS)
South Korea
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 N2 O4'
_chemical_formula_sum            'C24 H26 N2 O4'
_chemical_formula_weight         406.47

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.950(2)
_cell_length_b                   6.4623(13)
_cell_length_c                   13.674(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.465(5)
_cell_angle_gamma                90
_cell_volume                     1026.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2806
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.20

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius 3.0 microfocus source'
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14906
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4183
_reflns_number_gt                2344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.875
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.9508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_chemical_absolute_configuration .
_refine_ls_number_reflns         4183
_refine_ls_number_parameters     299
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.3006(4) 0.4831(8) 0.0018(3) 0.0448(14) Uani 1 1 d . . . . .
O2 O 0.3848(5) 0.6819(9) -0.0964(4) 0.0566(17) Uani 1 1 d . . . . .
C3 C 0.3662(6) 0.6525(12) -0.0147(6) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.4010(6) 0.7692(12) 0.0790(5) 0.0361(19) Uani 1 1 d . . . . .
H4 H 0.445557 0.892457 0.088030 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3596(6) 0.6736(11) 0.1500(5) 0.0286(17) Uani 1 1 d . . . . .
C6 C 0.2971(6) 0.4816(12) 0.1074(5) 0.0337(18) Uani 1 1 d . . . . .
C7 C 0.1747(6) 0.4744(12) 0.1245(5) 0.0390(19) Uani 1 1 d D . . . .
H7 H 0.142739 0.617970 0.120420 0.047 Uiso 1 1 calc R U . A 1
C8 C 0.0848(10) 0.3287(19) 0.0606(8) 0.048(3) Uani 0.828(15) 1 d . U P B 1
H8A H 0.036642 0.401452 0.002001 0.058 Uiso 0.828(15) 1 calc R U P B 1
H8B H 0.121507 0.207114 0.037048 0.058 Uiso 0.828(15) 1 calc R U P B 1
C9 C 0.0155(10) 0.267(2) 0.1355(7) 0.063(4) Uani 0.828(15) 1 d . U P B 1
H9A H -0.029696 0.139896 0.114223 0.075 Uiso 0.828(15) 1 calc R U P B 1
H9B H -0.037104 0.379591 0.145516 0.075 Uiso 0.828(15) 1 calc R U P B 1
C10 C 0.110(3) 0.230(7) 0.2303(15) 0.053(4) Uani 0.828(15) 1 d . U P B 1
H10A H 0.078790 0.237304 0.291184 0.063 Uiso 0.828(15) 1 calc R U P B 1
H10B H 0.146558 0.093494 0.227920 0.063 Uiso 0.828(15) 1 calc R U P B 1
C8B C 0.127(6) 0.274(6) 0.067(4) 0.051(9) Uani 0.172(15) 1 d D U P B 2
H8BA H 0.061998 0.309301 0.009725 0.061 Uiso 0.172(15) 1 calc R U P B 2
H8BB H 0.187624 0.207134 0.039800 0.061 Uiso 0.172(15) 1 calc R U P B 2
C9B C 0.085(5) 0.123(9) 0.138(3) 0.055(7) Uani 0.172(15) 1 d D U P B 2
H9BA H 0.000557 0.100734 0.116266 0.066 Uiso 0.172(15) 1 calc R U P B 2
H9BB H 0.123812 -0.012792 0.140165 0.066 Uiso 0.172(15) 1 calc R U P B 2
C10B C 0.115(19) 0.23(4) 0.243(9) 0.056(10) Uani 0.172(15) 1 d D U P B 2
H10C H 0.045646 0.279482 0.261580 0.068 Uiso 0.172(15) 1 calc R U P B 2
H10D H 0.154707 0.127241 0.294924 0.068 Uiso 0.172(15) 1 calc R U P B 2
N11 N 0.1940(5) 0.3988(9) 0.2305(4) 0.0344(16) Uani 1 1 d . . . . .
C12 C 0.3162(6) 0.3401(11) 0.2654(5) 0.0343(19) Uani 1 1 d . . . . .
H12 H 0.324592 0.213298 0.308437 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3554(7) 0.2973(11) 0.1666(5) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.440134 0.301842 0.176686 0.047 Uiso 1 1 calc R U . . .
H13B H 0.325588 0.164020 0.135375 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3637(6) 0.7201(11) 0.2580(5) 0.0328(18) Uani 1 1 d . . . . .
H14A H 0.289631 0.781671 0.263850 0.039 Uiso 1 1 calc R U . . .
H14B H 0.425505 0.821575 0.283946 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3865(5) 0.5186(12) 0.3215(4) 0.0319(17) Uani 1 1 d . . . . .
H15 H 0.469204 0.482564 0.327643 0.038 Uiso 1 1 calc R U . . .
O16 O 0.4375(3) 0.5495(8) 0.6015(3) 0.0293(11) Uani 1 1 d . . . . .
O17 O 0.5732(4) 0.5293(8) 0.5123(3) 0.0367(12) Uani 1 1 d . . . . .
C18 C 0.4731(6) 0.5368(12) 0.5127(5) 0.0309(16) Uani 1 1 d . . . . .
C19 C 0.3713(5) 0.5454(12) 0.4272(4) 0.0274(15) Uani 1 1 d . . . . .
C20 C 0.2785(5) 0.5777(11) 0.4655(5) 0.0308(18) Uani 1 1 d . . . . .
C21 C 0.3129(5) 0.5608(12) 0.5791(4) 0.0264(15) Uani 1 1 d . . . . .
C22 C 0.2595(6) 0.3703(10) 0.6164(5) 0.0284(17) Uani 1 1 d . . . . .
H22 H 0.248631 0.257877 0.564789 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3224(6) 0.2859(12) 0.7197(5) 0.0353(19) Uani 1 1 d . . . . .
H23A H 0.368680 0.162267 0.712303 0.042 Uiso 1 1 calc R U . . .
H23B H 0.373635 0.392214 0.758750 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2248(6) 0.2298(12) 0.7709(5) 0.0393(19) Uani 1 1 d . . . . .
H24A H 0.252081 0.225716 0.844984 0.047 Uiso 1 1 calc R U . . .
H24B H 0.189075 0.095449 0.746661 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1417(6) 0.4111(12) 0.7365(5) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.063046 0.375349 0.742729 0.050 Uiso 1 1 calc R U . . .
H25B H 0.167717 0.536299 0.777170 0.050 Uiso 1 1 calc R U . . .
N26 N 0.1440(5) 0.4453(9) 0.6296(4) 0.0302(15) Uani 1 1 d . . . . .
C27 C 0.1383(6) 0.6692(12) 0.5994(5) 0.0367(19) Uani 1 1 d . . . . .
H27 H 0.089641 0.751015 0.635850 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2636(6) 0.7424(10) 0.6262(5) 0.0312(18) Uani 1 1 d . . . . .
H28A H 0.274167 0.875845 0.593930 0.037 Uiso 1 1 calc R U . . .
H28B H 0.295209 0.751559 0.699688 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0908(6) 0.6776(13) 0.4859(5) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.013174 0.717467 0.459362 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1580(6) 0.6293(11) 0.4234(5) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.127699 0.628506 0.352678 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C3 1.395(8) . ?
O1 C6 1.454(8) . ?
O2 C3 1.203(8) . ?
C3 C4 1.461(9) . ?
C4 C5 1.339(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.494(9) . ?
C5 C14 1.498(9) . ?
C6 C13 1.516(10) . ?
C6 C7 1.535(9) . ?
C7 N11 1.495(8) . ?
C7 C8 1.539(12) . ?
C7 C8B 1.55(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.513(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.53(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N11 1.48(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8B C9B 1.55(3) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.54(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B N11 1.5(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11 C12 1.477(8) . ?
C12 C15 1.524(9) . ?
C12 C13 1.554(10) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.553(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.507(8) . ?
C15 H15 1.0000 . ?
O16 C18 1.379(7) . ?
O16 C21 1.451(7) . ?
O17 C18 1.199(7) . ?
C18 C19 1.479(8) . ?
C19 C20 1.349(8) . ?
C20 C30 1.460(9) . ?
C20 C21 1.515(8) . ?
C21 C28 1.521(9) . ?
C21 C22 1.528(9) . ?
C22 N26 1.512(8) . ?
C22 C23 1.538(9) . ?
C22 H22 1.0000 . ?
C23 C24 1.536(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.537(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N26 1.485(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N26 C27 1.502(9) . ?
C27 C29 1.524(9) . ?
C27 C28 1.532(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.339(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
C3 O1 C6 108.2(5) . . ?
O2 C3 O1 120.4(7) . . ?
O2 C3 C4 131.0(7) . . ?
O1 C3 C4 108.6(6) . . ?
C5 C4 C3 108.7(7) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
C4 C5 C6 109.6(6) . . ?
C4 C5 C14 133.7(7) . . ?
C6 C5 C14 116.7(6) . . ?
O1 C6 C5 104.7(6) . . ?
O1 C6 C13 114.8(6) . . ?
C5 C6 C13 108.6(6) . . ?
O1 C6 C7 113.6(5) . . ?
C5 C6 C7 111.9(6) . . ?
C13 C6 C7 103.3(6) . . ?
N11 C7 C6 102.7(5) . . ?
N11 C7 C8 106.3(6) . . ?
C6 C7 C8 119.8(7) . . ?
N11 C7 C8B 100.0(19) . . ?
C6 C7 C8B 102(2) . . ?
N11 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C9 C8 C7 101.3(8) . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8A 111.5 . . ?
C9 C8 H8B 111.5 . . ?
C7 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C8 C9 C10 101.6(16) . . ?
C8 C9 H9A 111.5 . . ?
C10 C9 H9A 111.5 . . ?
C8 C9 H9B 111.5 . . ?
C10 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
N11 C10 C9 105(3) . . ?
N11 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
N11 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C9B C8B C7 110(3) . . ?
C9B C8B H8BA 109.7 . . ?
C7 C8B H8BA 109.7 . . ?
C9B C8B H8BB 109.7 . . ?
C7 C8B H8BB 109.7 . . ?
H8BA C8B H8BB 108.2 . . ?
C10B C9B C8B 106(9) . . ?
C10B C9B H9BA 110.6 . . ?
C8B C9B H9BA 110.6 . . ?
C10B C9B H9BB 110.6 . . ?
C8B C9B H9BB 110.6 . . ?
H9BA C9B H9BB 108.8 . . ?
N11 C10B C9B 104(10) . . ?
N11 C10B H10C 111.0 . . ?
C9B C10B H10C 111.0 . . ?
N11 C10B H10D 111.0 . . ?
C9B C10B H10D 111.0 . . ?
H10C C10B H10D 109.0 . . ?
C12 N11 C10 115.5(19) . . ?
C12 N11 C10B 112(10) . . ?
C12 N11 C7 108.4(5) . . ?
C10 N11 C7 106.7(11) . . ?
C10B N11 C7 113(5) . . ?
N11 C12 C15 110.8(6) . . ?
N11 C12 C13 103.9(6) . . ?
C15 C12 C13 109.3(6) . . ?
N11 C12 H12 110.9 . . ?
C15 C12 H12 110.9 . . ?
C13 C12 H12 110.9 . . ?
C6 C13 C12 97.5(5) . . ?
C6 C13 H13A 112.3 . . ?
C12 C13 H13A 112.3 . . ?
C6 C13 H13B 112.3 . . ?
C12 C13 H13B 112.3 . . ?
H13A C13 H13B 109.9 . . ?
C5 C14 C15 110.1(6) . . ?
C5 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C5 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C19 C15 C12 113.2(6) . . ?
C19 C15 C14 113.2(6) . . ?
C12 C15 C14 110.4(5) . . ?
C19 C15 H15 106.5 . . ?
C12 C15 H15 106.5 . . ?
C14 C15 H15 106.5 . . ?
C18 O16 C21 109.2(5) . . ?
O17 C18 O16 121.2(6) . . ?
O17 C18 C19 129.5(6) . . ?
O16 C18 C19 109.2(5) . . ?
C20 C19 C18 107.3(5) . . ?
C20 C19 C15 133.2(6) . . ?
C18 C19 C15 119.5(5) . . ?
C19 C20 C30 134.9(6) . . ?
C19 C20 C21 109.7(5) . . ?
C30 C20 C21 115.4(5) . . ?
O16 C21 C20 103.9(5) . . ?
O16 C21 C28 115.4(6) . . ?
C20 C21 C28 109.8(6) . . ?
O16 C21 C22 112.2(6) . . ?
C20 C21 C22 111.4(6) . . ?
C28 C21 C22 104.3(5) . . ?
N26 C22 C21 104.2(5) . . ?
N26 C22 C23 105.6(5) . . ?
C21 C22 C23 116.1(6) . . ?
N26 C22 H22 110.2 . . ?
C21 C22 H22 110.2 . . ?
C23 C22 H22 110.2 . . ?
C24 C23 C22 104.0(6) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C23 C24 C25 100.8(6) . . ?
C23 C24 H24A 111.6 . . ?
C25 C24 H24A 111.6 . . ?
C23 C24 H24B 111.6 . . ?
C25 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
N26 C25 C24 104.8(6) . . ?
N26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
N26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C25 N26 C27 113.8(6) . . ?
C25 N26 C22 107.3(5) . . ?
C27 N26 C22 105.1(6) . . ?
N26 C27 C29 107.3(6) . . ?
N26 C27 C28 104.6(6) . . ?
C29 C27 C28 110.1(6) . . ?
N26 C27 H27 111.5 . . ?
C29 C27 H27 111.5 . . ?
C28 C27 H27 111.5 . . ?
C21 C28 C27 96.6(5) . . ?
C21 C28 H28A 112.4 . . ?
C27 C28 H28A 112.4 . . ?
C21 C28 H28B 112.4 . . ?
C27 C28 H28B 112.4 . . ?
H28A C28 H28B 110.0 . . ?
C30 C29 C27 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C27 C29 H29 119.8 . . ?
C29 C30 C20 119.0(6) . . ?
C29 C30 H30 120.5 . . ?
C20 C30 H30 120.5 . . ?

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
C6 O1 C3 O2 177.3(7) . . . . ?
C6 O1 C3 C4 -3.0(7) . . . . ?
O2 C3 C4 C5 -179.6(8) . . . . ?
O1 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C3 C4 C5 C14 -178.1(7) . . . . ?
C3 O1 C6 C5 3.9(7) . . . . ?
C3 O1 C6 C13 -115.1(7) . . . . ?
C3 O1 C6 C7 126.3(6) . . . . ?
C4 C5 C6 O1 -3.5(8) . . . . ?
C14 C5 C6 O1 176.4(6) . . . . ?
C4 C5 C6 C13 119.7(7) . . . . ?
C14 C5 C6 C13 -60.4(8) . . . . ?
C4 C5 C6 C7 -127.0(7) . . . . ?
C14 C5 C6 C7 52.9(8) . . . . ?
O1 C6 C7 N11 160.5(6) . . . . ?
C5 C6 C7 N11 -81.2(7) . . . . ?
C13 C6 C7 N11 35.4(7) . . . . ?
O1 C6 C7 C8 43.1(10) . . . . ?
C5 C6 C7 C8 161.4(8) . . . . ?
C13 C6 C7 C8 -81.9(9) . . . . ?
O1 C6 C7 C8B 57(2) . . . . ?
C5 C6 C7 C8B 176(2) . . . . ?
C13 C6 C7 C8B -68(2) . . . . ?
N11 C7 C8 C9 30.4(10) . . . . ?
C6 C7 C8 C9 146.0(8) . . . . ?
C7 C8 C9 C10 -42.6(18) . . . . ?
C8 C9 C10 N11 40(2) . . . . ?
N11 C7 C8B C9B 18(5) . . . . ?
C6 C7 C8B C9B 124(4) . . . . ?
C7 C8B C9B C10B -4(11) . . . . ?
C8B C9B C10B N11 -12(15) . . . . ?
C9 C10 N11 C12 -141.9(17) . . . . ?
C9 C10 N11 C7 -21(2) . . . . ?
C9B C10B N11 C12 -97(12) . . . . ?
C9B C10B N11 C7 26(16) . . . . ?
C6 C7 N11 C12 -7.3(7) . . . . ?
C8 C7 N11 C12 119.3(7) . . . . ?
C8B C7 N11 C12 97(3) . . . . ?
C6 C7 N11 C10 -132.2(18) . . . . ?
C8 C7 N11 C10 -5.7(19) . . . . ?
C6 C7 N11 C10B -132(9) . . . . ?
C8B C7 N11 C10B -28(10) . . . . ?
C10 N11 C12 C15 -145.8(9) . . . . ?
C10B N11 C12 C15 -140(3) . . . . ?
C7 N11 C12 C15 94.6(7) . . . . ?
C10 N11 C12 C13 96.9(9) . . . . ?
C10B N11 C12 C13 103(3) . . . . ?
C7 N11 C12 C13 -22.7(7) . . . . ?
O1 C6 C13 C12 -172.0(6) . . . . ?
C5 C6 C13 C12 71.1(6) . . . . ?
C7 C6 C13 C12 -47.8(6) . . . . ?
N11 C12 C13 C6 43.1(6) . . . . ?
C15 C12 C13 C6 -75.2(7) . . . . ?
C4 C5 C14 C15 -138.4(8) . . . . ?
C6 C5 C14 C15 41.7(8) . . . . ?
N11 C12 C15 C19 77.2(7) . . . . ?
C13 C12 C15 C19 -168.9(6) . . . . ?
N11 C12 C15 C14 -50.9(7) . . . . ?
C13 C12 C15 C14 62.9(7) . . . . ?
C5 C14 C15 C19 -169.9(6) . . . . ?
C5 C14 C15 C12 -41.8(7) . . . . ?
C21 O16 C18 O17 178.8(7) . . . . ?
C21 O16 C18 C19 1.6(8) . . . . ?
O17 C18 C19 C20 -172.5(8) . . . . ?
O16 C18 C19 C20 4.3(9) . . . . ?
O17 C18 C19 C15 7.6(13) . . . . ?
O16 C18 C19 C15 -175.6(6) . . . . ?
C12 C15 C19 C20 -57.3(11) . . . . ?
C14 C15 C19 C20 69.4(11) . . . . ?
C12 C15 C19 C18 122.5(7) . . . . ?
C14 C15 C19 C18 -110.8(7) . . . . ?
C18 C19 C20 C30 169.7(8) . . . . ?
C15 C19 C20 C30 -10.5(16) . . . . ?
C18 C19 C20 C21 -8.2(9) . . . . ?
C15 C19 C20 C21 171.6(8) . . . . ?
C18 O16 C21 C20 -6.2(7) . . . . ?
C18 O16 C21 C28 -126.4(6) . . . . ?
C18 O16 C21 C22 114.3(6) . . . . ?
C19 C20 C21 O16 9.0(8) . . . . ?
C30 C20 C21 O16 -169.3(6) . . . . ?
C19 C20 C21 C28 133.0(6) . . . . ?
C30 C20 C21 C28 -45.3(8) . . . . ?
C19 C20 C21 C22 -111.9(7) . . . . ?
C30 C20 C21 C22 69.7(8) . . . . ?
O16 C21 C22 N26 155.8(5) . . . . ?
C20 C21 C22 N26 -88.3(6) . . . . ?
C28 C21 C22 N26 30.1(6) . . . . ?
O16 C21 C22 C23 40.2(8) . . . . ?
C20 C21 C22 C23 156.1(6) . . . . ?
C28 C21 C22 C23 -85.5(7) . . . . ?
N26 C22 C23 C24 24.0(7) . . . . ?
C21 C22 C23 C24 138.8(6) . . . . ?
C22 C23 C24 C25 -39.2(7) . . . . ?
C23 C24 C25 N26 40.6(7) . . . . ?
C24 C25 N26 C27 -142.3(6) . . . . ?
C24 C25 N26 C22 -26.5(7) . . . . ?
C21 C22 N26 C25 -121.3(6) . . . . ?
C23 C22 N26 C25 1.5(7) . . . . ?
C21 C22 N26 C27 0.2(7) . . . . ?
C23 C22 N26 C27 123.0(6) . . . . ?
C25 N26 C27 C29 -156.3(5) . . . . ?
C22 N26 C27 C29 86.6(6) . . . . ?
C25 N26 C27 C28 86.8(7) . . . . ?
C22 N26 C27 C28 -30.3(7) . . . . ?
O16 C21 C28 C27 -170.4(6) . . . . ?
C20 C21 C28 C27 72.7(6) . . . . ?
C22 C21 C28 C27 -46.8(6) . . . . ?
N26 C27 C28 C21 47.2(6) . . . . ?
C29 C27 C28 C21 -67.7(7) . . . . ?
N26 C27 C29 C30 -76.3(9) . . . . ?
C28 C27 C29 C30 37.0(11) . . . . ?
C27 C29 C30 C20 -2.8(12) . . . . ?
C19 C20 C30 C29 -171.2(9) . . . . ?
C21 C20 C30 C29 6.6(11) . . . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.058



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A23346O_004
_database_code_depnum_ccdc_archive 'CCDC 2385997'
loop_
_audit_author_name
_audit_author_address
'Dongwook Kim'
;Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS)
South Korea
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H45 N O5 Si2'
_chemical_formula_sum            'C24 H45 N O5 Si2'
_chemical_formula_weight         483.79

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.8112(3)
_cell_length_b                   9.0531(4)
_cell_length_c                   23.2935(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.8682(16)
_cell_angle_gamma                90
_cell_volume                     1428.81(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.98

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28483
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         28.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7574
_reflns_number_gt                6962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.0442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7574
_refine_ls_number_parameters     334
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2522(3) 0.6777(2) 0.22987(7) 0.0256(3) Uani 1 1 d . . . . .
H1A H 0.389904 0.647993 0.242332 0.031 Uiso 1 1 calc R U . . .
H1B H 0.248673 0.786875 0.227869 0.031 Uiso 1 1 calc R U . . .
C2 C 0.1210(3) 0.6269(2) 0.27521(8) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.155(5) 0.522(3) 0.2872(13) 0.046 Uiso 1 1 d . U . . .
C3 C -0.0930(3) 0.6363(3) 0.25341(10) 0.0383(5) Uani 1 1 d . . . . .
H3 H -0.186669 0.637413 0.280965 0.046 Uiso 1 1 calc R U . . .
C4 C -0.1604(3) 0.6432(3) 0.19767(10) 0.0359(4) Uani 1 1 d . . . . .
H4 H -0.298722 0.648501 0.187275 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0274(3) 0.6430(2) 0.15184(8) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.1934(3) 0.61547(18) 0.16930(8) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.2228(3) 0.44512(19) 0.16561(9) 0.0279(4) Uani 1 1 d . U . . .
H7 H 0.147(5) 0.404(3) 0.1899(12) 0.042 Uiso 1 1 d . U . . .
C8 C 0.1647(10) 0.3853(10) 0.1059(3) 0.0377(12) Uani 0.700(10) 1 d . U P A 1
H8A H 0.070510 0.452137 0.083613 0.045 Uiso 0.700(10) 1 calc R U P A 1
H8B H 0.104289 0.286126 0.107657 0.045 Uiso 0.700(10) 1 calc R U P A 1
C9 C 0.3652(7) 0.3774(6) 0.07847(17) 0.0489(10) Uani 0.700(10) 1 d . U P A 1
H9A H 0.363773 0.295300 0.050355 0.059 Uiso 0.700(10) 1 calc R U P A 1
H9B H 0.390613 0.470993 0.058531 0.059 Uiso 0.700(10) 1 calc R U P A 1
C10 C 0.5192(17) 0.3517(9) 0.1283(5) 0.0403(16) Uani 0.700(10) 1 d . U P A 1
H10A H 0.556634 0.246007 0.130787 0.048 Uiso 0.700(10) 1 calc R U P A 1
H10B H 0.638735 0.410968 0.123776 0.048 Uiso 0.700(10) 1 calc R U P A 1
C8B C 0.202(3) 0.386(3) 0.0987(8) 0.0366(18) Uani 0.300(10) 1 d . U P A 2
H8C H 0.087826 0.318363 0.091897 0.044 Uiso 0.300(10) 1 calc R U P A 2
H8D H 0.180979 0.470492 0.071744 0.044 Uiso 0.300(10) 1 calc R U P A 2
C9B C 0.3793(15) 0.3108(12) 0.0896(4) 0.0421(16) Uani 0.300(10) 1 d . U P A 2
H9C H 0.408776 0.321405 0.049009 0.051 Uiso 0.300(10) 1 calc R U P A 2
H9D H 0.369084 0.204440 0.098616 0.051 Uiso 0.300(10) 1 calc R U P A 2
C10B C 0.539(3) 0.3852(19) 0.1308(11) 0.031(3) Uani 0.300(10) 1 d . . P A 2
H10C H 0.657871 0.322059 0.138677 0.037 Uiso 0.300(10) 1 calc R U P A 2
H10D H 0.578146 0.482768 0.116417 0.037 Uiso 0.300(10) 1 calc R U P A 2
N11 N 0.4281(3) 0.39812(18) 0.18107(7) 0.0309(4) Uani 1 1 d . . . . .
O12 O 0.1545(3) 0.71806(18) 0.32525(6) 0.0382(4) Uani 1 1 d . . . . .
Si13 Si 0.27219(9) 0.66300(7) 0.38718(2) 0.03345(13) Uani 1 1 d . . . . .
C14 C 0.1678(5) 0.4856(3) 0.41040(12) 0.0544(7) Uani 1 1 d . . . . .
H14A H 0.232516 0.457981 0.448394 0.082 Uiso 1 1 calc R U . . .
H14B H 0.190070 0.408295 0.382358 0.082 Uiso 1 1 calc R U . . .
H14C H 0.025740 0.497141 0.412700 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5367(4) 0.6328(3) 0.37834(13) 0.0508(6) Uani 1 1 d . . . . .
H15A H 0.606603 0.602838 0.415373 0.076 Uiso 1 1 calc R U . . .
H15B H 0.594236 0.724544 0.365307 0.076 Uiso 1 1 calc R U . . .
H15C H 0.548957 0.554986 0.349673 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2344(4) 0.8182(4) 0.43844(10) 0.0465(6) Uani 1 1 d . . . . .
C17 C 0.3298(7) 0.7794(5) 0.49915(13) 0.0813(12) Uani 1 1 d . . . . .
H17A H 0.307580 0.860107 0.525757 0.122 Uiso 1 1 calc R U . . .
H17B H 0.471984 0.764850 0.498075 0.122 Uiso 1 1 calc R U . . .
H17C H 0.270822 0.688371 0.512379 0.122 Uiso 1 1 calc R U . . .
C18 C 0.0138(5) 0.8448(5) 0.44073(15) 0.0773(12) Uani 1 1 d . . . . .
H18A H -0.005077 0.927050 0.466957 0.116 Uiso 1 1 calc R U . . .
H18B H -0.047224 0.755432 0.454699 0.116 Uiso 1 1 calc R U . . .
H18C H -0.047886 0.868911 0.402002 0.116 Uiso 1 1 calc R U . . .
C19 C 0.3260(7) 0.9603(4) 0.41775(16) 0.0726(10) Uani 1 1 d . . . . .
H19A H 0.299509 1.041776 0.443556 0.109 Uiso 1 1 calc R U . . .
H19B H 0.268295 0.983002 0.378468 0.109 Uiso 1 1 calc R U . . .
H19C H 0.468880 0.947143 0.417956 0.109 Uiso 1 1 calc R U . . .
O20 O -0.0900(2) 0.6609(2) 0.10153(7) 0.0396(3) Uani 1 1 d . . . . .
O21 O 0.3130(2) 0.68209(14) 0.13059(5) 0.0245(3) Uani 1 1 d . . . . .
Si22 Si 0.28412(9) 0.82402(6) 0.08576(2) 0.02922(12) Uani 1 1 d . . . . .
C23 C 0.5362(4) 0.9032(3) 0.08630(12) 0.0425(5) Uani 1 1 d . . . . .
H23A H 0.534420 0.983332 0.057950 0.064 Uiso 1 1 calc R U . . .
H23B H 0.627820 0.826061 0.076423 0.064 Uiso 1 1 calc R U . . .
H23C H 0.579053 0.942091 0.124818 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1994(5) 0.7634(4) 0.01106(11) 0.0582(8) Uani 1 1 d . . . . .
H24A H 0.209661 0.846000 -0.015648 0.087 Uiso 1 1 calc R U . . .
H24B H 0.061753 0.730677 0.009260 0.087 Uiso 1 1 calc R U . . .
H24C H 0.282148 0.681484 0.000203 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1199(5) 0.9697(3) 0.11117(17) 0.0612(9) Uani 1 1 d . . . . .
H25A H 0.117966 1.055070 0.085270 0.092 Uiso 1 1 calc R U . . .
H25B H 0.169526 1.000061 0.150358 0.092 Uiso 1 1 calc R U . . .
H25C H -0.014173 0.930383 0.111227 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4769(3) 0.3296(2) 0.23252(8) 0.0306(4) Uani 1 1 d . . . . .
O27 O 0.3746(3) 0.3293(2) 0.27237(6) 0.0409(4) Uani 1 1 d . . . . .
O28 O 0.6560(3) 0.26557(18) 0.23340(7) 0.0386(4) Uani 1 1 d . . . . .
C29 C 0.7215(3) 0.1560(2) 0.27815(10) 0.0355(4) Uani 1 1 d . . . . .
C30 C 0.7424(6) 0.2242(3) 0.33777(13) 0.0632(9) Uani 1 1 d . . . . .
H30A H 0.796509 0.150865 0.366015 0.095 Uiso 1 1 calc R U . . .
H30B H 0.612616 0.256663 0.347549 0.095 Uiso 1 1 calc R U . . .
H30C H 0.831499 0.309310 0.338349 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5766(5) 0.0285(3) 0.27450(13) 0.0483(6) Uani 1 1 d . . . . .
H31A H 0.628351 -0.050990 0.300320 0.073 Uiso 1 1 calc R U . . .
H31B H 0.557926 -0.008406 0.234760 0.073 Uiso 1 1 calc R U . . .
H31C H 0.449737 0.062370 0.286052 0.073 Uiso 1 1 calc R U . . .
C32 C 0.9179(5) 0.1062(4) 0.25961(16) 0.0587(8) Uani 1 1 d . . . . .
H32A H 0.970833 0.025639 0.284717 0.088 Uiso 1 1 calc R U . . .
H32B H 1.010668 0.189178 0.262542 0.088 Uiso 1 1 calc R U . . .
H32C H 0.899025 0.071394 0.219581 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.523(3) . ?
C1 C6 1.534(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O12 1.427(2) . ?
C2 C3 1.496(3) . ?
C2 H2 1.01(3) . ?
C3 C4 1.334(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.469(3) . ?
C4 H4 0.9500 . ?
C5 O20 1.216(2) . ?
C5 C6 1.538(3) . ?
C6 O21 1.411(2) . ?
C6 C7 1.559(2) . ?
C7 N11 1.471(3) . ?
C7 C8 1.507(8) . ?
C7 C8B 1.640(19) . ?
C7 H7 0.89(3) . ?
C8 C9 1.567(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.501(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N11 1.493(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8B C9B 1.42(2) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B C10B 1.53(2) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B N11 1.46(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11 C26 1.360(2) . ?
O12 Si13 1.6542(17) . ?
Si13 C15 1.854(3) . ?
Si13 C14 1.859(3) . ?
Si13 C16 1.879(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(4) . ?
C16 C19 1.529(5) . ?
C16 C17 1.536(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O21 Si22 1.6548(13) . ?
Si22 C24 1.859(3) . ?
Si22 C23 1.859(3) . ?
Si22 C25 1.864(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O27 1.216(3) . ?
C26 O28 1.349(3) . ?
O28 C29 1.474(2) . ?
C29 C30 1.513(3) . ?
C29 C32 1.516(4) . ?
C29 C31 1.516(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
C2 C1 C6 114.25(16) . . ?
C2 C1 H1A 108.7 . . ?
C6 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C6 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
O12 C2 C3 108.26(17) . . ?
O12 C2 C1 109.63(17) . . ?
C3 C2 C1 111.61(17) . . ?
O12 C2 H2 107.8(17) . . ?
C3 C2 H2 109.6(18) . . ?
C1 C2 H2 109.8(18) . . ?
C4 C3 C2 124.00(18) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 122.10(19) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
O20 C5 C4 121.24(19) . . ?
O20 C5 C6 120.90(17) . . ?
C4 C5 C6 117.85(17) . . ?
O21 C6 C1 108.51(14) . . ?
O21 C6 C5 112.02(15) . . ?
C1 C6 C5 109.88(15) . . ?
O21 C6 C7 107.59(15) . . ?
C1 C6 C7 113.02(15) . . ?
C5 C6 C7 105.84(15) . . ?
N11 C7 C8 106.0(3) . . ?
N11 C7 C6 113.37(16) . . ?
C8 C7 C6 112.6(4) . . ?
N11 C7 C8B 97.2(7) . . ?
C6 C7 C8B 112.1(8) . . ?
N11 C7 H7 109(2) . . ?
C8 C7 H7 108.9(19) . . ?
C6 C7 H7 106.9(19) . . ?
C8B C7 H7 118(2) . . ?
C7 C8 C9 103.6(5) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C8 105.1(6) . . ?
C10 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
N11 C10 C9 106.1(7) . . ?
N11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
N11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C9B C8B C7 107.8(13) . . ?
C9B C8B H8C 110.1 . . ?
C7 C8B H8C 110.1 . . ?
C9B C8B H8D 110.1 . . ?
C7 C8B H8D 110.1 . . ?
H8C C8B H8D 108.5 . . ?
C8B C9B C10B 104.9(13) . . ?
C8B C9B H9C 110.8 . . ?
C10B C9B H9C 110.8 . . ?
C8B C9B H9D 110.8 . . ?
C10B C9B H9D 110.8 . . ?
H9C C9B H9D 108.8 . . ?
N11 C10B C9B 98.2(13) . . ?
N11 C10B H10C 112.1 . . ?
C9B C10B H10C 112.1 . . ?
N11 C10B H10D 112.1 . . ?
C9B C10B H10D 112.1 . . ?
H10C C10B H10D 109.8 . . ?
C26 N11 C10B 124.7(9) . . ?
C26 N11 C7 119.21(17) . . ?
C10B N11 C7 112.6(9) . . ?
C26 N11 C10 120.8(4) . . ?
C7 N11 C10 110.2(4) . . ?
C2 O12 Si13 124.12(14) . . ?
O12 Si13 C15 109.72(12) . . ?
O12 Si13 C14 110.38(12) . . ?
C15 Si13 C14 108.05(14) . . ?
O12 Si13 C16 104.08(11) . . ?
C15 Si13 C16 112.26(13) . . ?
C14 Si13 C16 112.32(14) . . ?
Si13 C14 H14A 109.5 . . ?
Si13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si13 C15 H15A 109.5 . . ?
Si13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 108.2(3) . . ?
C18 C16 C17 109.2(3) . . ?
C19 C16 C17 109.6(3) . . ?
C18 C16 Si13 109.8(2) . . ?
C19 C16 Si13 110.00(18) . . ?
C17 C16 Si13 110.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 O21 Si22 134.11(12) . . ?
O21 Si22 C24 111.52(12) . . ?
O21 Si22 C23 104.18(9) . . ?
C24 Si22 C23 108.56(14) . . ?
O21 Si22 C25 112.67(11) . . ?
C24 Si22 C25 111.54(17) . . ?
C23 Si22 C25 107.98(13) . . ?
Si22 C23 H23A 109.5 . . ?
Si22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si22 C24 H24A 109.5 . . ?
Si22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si22 C25 H25A 109.5 . . ?
Si22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O27 C26 O28 125.10(19) . . ?
O27 C26 N11 124.5(2) . . ?
O28 C26 N11 110.39(17) . . ?
C26 O28 C29 120.51(17) . . ?
O28 C29 C30 111.58(19) . . ?
O28 C29 C32 102.18(19) . . ?
C30 C29 C32 112.4(2) . . ?
O28 C29 C31 108.92(19) . . ?
C30 C29 C31 111.2(2) . . ?
C32 C29 C31 110.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
C6 C1 C2 O12 -165.23(16) . . . . ?
C6 C1 C2 C3 -45.3(2) . . . . ?
O12 C2 C3 C4 140.0(2) . . . . ?
C1 C2 C3 C4 19.3(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 O20 -174.2(2) . . . . ?
C3 C4 C5 C6 7.3(3) . . . . ?
C2 C1 C6 O21 174.15(15) . . . . ?
C2 C1 C6 C5 51.4(2) . . . . ?
C2 C1 C6 C7 -66.6(2) . . . . ?
O20 C5 C6 O21 28.8(3) . . . . ?
C4 C5 C6 O21 -152.61(16) . . . . ?
O20 C5 C6 C1 149.5(2) . . . . ?
C4 C5 C6 C1 -31.9(2) . . . . ?
O20 C5 C6 C7 -88.2(2) . . . . ?
C4 C5 C6 C7 90.42(19) . . . . ?
O21 C6 C7 N11 60.1(2) . . . . ?
C1 C6 C7 N11 -59.7(2) . . . . ?
C5 C6 C7 N11 180.00(15) . . . . ?
O21 C6 C7 C8 -60.2(3) . . . . ?
C1 C6 C7 C8 -179.9(3) . . . . ?
C5 C6 C7 C8 59.7(3) . . . . ?
O21 C6 C7 C8B -48.8(7) . . . . ?
C1 C6 C7 C8B -168.6(7) . . . . ?
C5 C6 C7 C8B 71.1(7) . . . . ?
N11 C7 C8 C9 -28.1(6) . . . . ?
C6 C7 C8 C9 96.3(5) . . . . ?
C7 C8 C9 C10 29.6(7) . . . . ?
C8 C9 C10 N11 -19.7(8) . . . . ?
N11 C7 C8B C9B 4.3(14) . . . . ?
C6 C7 C8B C9B 123.2(12) . . . . ?
C7 C8B C9B C10B -29.1(19) . . . . ?
C8B C9B C10B N11 41.8(17) . . . . ?
C9B C10B N11 C26 116.6(10) . . . . ?
C9B C10B N11 C7 -42.0(12) . . . . ?
C8 C7 N11 C26 -129.4(4) . . . . ?
C6 C7 N11 C26 106.7(2) . . . . ?
C8B C7 N11 C26 -135.4(8) . . . . ?
C6 C7 N11 C10B -93.4(7) . . . . ?
C8B C7 N11 C10B 24.5(10) . . . . ?
C8 C7 N11 C10 16.8(5) . . . . ?
C6 C7 N11 C10 -107.1(4) . . . . ?
C9 C10 N11 C26 147.9(4) . . . . ?
C9 C10 N11 C7 2.3(7) . . . . ?
C3 C2 O12 Si13 130.06(17) . . . . ?
C1 C2 O12 Si13 -107.97(18) . . . . ?
C2 O12 Si13 C15 68.2(2) . . . . ?
C2 O12 Si13 C14 -50.8(2) . . . . ?
C2 O12 Si13 C16 -171.48(18) . . . . ?
O12 Si13 C16 C18 57.5(3) . . . . ?
C15 Si13 C16 C18 176.1(2) . . . . ?
C14 Si13 C16 C18 -61.9(3) . . . . ?
O12 Si13 C16 C19 -61.5(3) . . . . ?
C15 Si13 C16 C19 57.1(3) . . . . ?
C14 Si13 C16 C19 179.1(2) . . . . ?
O12 Si13 C16 C17 177.7(2) . . . . ?
C15 Si13 C16 C17 -63.7(3) . . . . ?
C14 Si13 C16 C17 58.3(3) . . . . ?
C1 C6 O21 Si22 -96.54(19) . . . . ?
C5 C6 O21 Si22 25.0(2) . . . . ?
C7 C6 O21 Si22 140.86(15) . . . . ?
C6 O21 Si22 C24 -96.22(19) . . . . ?
C6 O21 Si22 C23 146.88(18) . . . . ?
C6 O21 Si22 C25 30.1(2) . . . . ?
C10B N11 C26 O27 -172.8(9) . . . . ?
C7 N11 C26 O27 -15.5(3) . . . . ?
C10 N11 C26 O27 -158.0(5) . . . . ?
C10B N11 C26 O28 8.7(9) . . . . ?
C7 N11 C26 O28 165.97(17) . . . . ?
C10 N11 C26 O28 23.4(5) . . . . ?
O27 C26 O28 C29 16.0(3) . . . . ?
N11 C26 O28 C29 -165.47(19) . . . . ?
C26 O28 C29 C30 -64.2(3) . . . . ?
C26 O28 C29 C32 175.5(2) . . . . ?
C26 O28 C29 C31 58.9(3) . . . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037


























####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A24141O_018
_database_code_depnum_ccdc_archive 'CCDC 2385999'
loop_
_audit_author_name
_audit_author_address
'Dongwook Kim'
;Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS)
South Korea
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H35 I N O5 Si'
_chemical_formula_sum            'C23 H35 I N O5 Si'
_chemical_formula_weight         560.51

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5047(19)
_cell_length_b                   46.069(10)
_cell_length_c                   6.8117(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2668.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.42

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius 3.0 microfocus source'
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33699
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         26.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5114
_reflns_number_gt                3904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+9.0590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(6)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5114
_refine_ls_number_parameters     288
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.4832(9) 0.56238(16) 0.5498(11) 0.0463(18) Uani 1 1 d . U . . .
O2 O 0.3184(12) 0.5246(2) 0.5823(16) 0.080(3) Uani 1 1 d . U . . .
C3 C 0.3946(15) 0.5429(3) 0.6569(19) 0.054(3) Uani 1 1 d . U . . .
C4 C 0.4149(14) 0.5504(3) 0.8653(18) 0.051(3) Uani 1 1 d . U . . .
I5 I 0.29444(13) 0.52887(2) 1.08365(16) 0.0794(4) Uani 1 1 d . U . . .
C6 C 0.5062(12) 0.5735(2) 0.8797(16) 0.038(2) Uani 1 1 d . U . . .
C7 C 0.5393(13) 0.5925(3) 1.0444(17) 0.048(3) Uani 1 1 d . U . . .
H7 H 0.537560 0.585435 1.173751 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5722(14) 0.6205(3) 1.0082(19) 0.050(3) Uani 1 1 d . U . . .
H8 H 0.591901 0.632719 1.115848 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5796(13) 0.6334(2) 0.8061(19) 0.046(3) Uani 1 1 d . U . . .
H9 H 0.690385 0.638194 0.775334 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5167(12) 0.6132(2) 0.6487(16) 0.038(2) Uani 1 1 d . U . . .
H10A H 0.401715 0.614470 0.646320 0.046 Uiso 1 1 calc R U . . .
H10B H 0.555792 0.619574 0.520396 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5644(12) 0.5818(2) 0.6814(16) 0.038(2) Uani 1 1 d . U . . .
O12 O 0.4892(9) 0.65985(15) 0.8068(13) 0.052(2) Uani 1 1 d . U . . .
Si13 Si 0.5429(4) 0.69051(7) 0.7004(6) 0.0500(9) Uani 1 1 d . U . . .
C14 C 0.5729(18) 0.6850(3) 0.434(3) 0.072(4) Uani 1 1 d . U . . .
H14A H 0.601694 0.703332 0.373446 0.108 Uiso 1 1 calc R U . . .
H14B H 0.476445 0.677886 0.375385 0.108 Uiso 1 1 calc R U . . .
H14C H 0.656357 0.671000 0.413450 0.108 Uiso 1 1 calc R U . . .
C15 C 0.7290(18) 0.7037(3) 0.810(3) 0.087(5) Uani 1 1 d . U . . .
H15A H 0.755589 0.722420 0.754968 0.130 Uiso 1 1 calc R U . . .
H15B H 0.812542 0.689937 0.782424 0.130 Uiso 1 1 calc R U . . .
H15C H 0.716213 0.705499 0.951339 0.130 Uiso 1 1 calc R U . . .
C16 C 0.3763(18) 0.7156(3) 0.753(2) 0.071(4) Uani 1 1 d . U . . .
C17 C 0.410(2) 0.7460(4) 0.662(3) 0.111(7) Uani 1 1 d . U . . .
H17A H 0.322572 0.758915 0.688935 0.166 Uiso 1 1 calc R U . . .
H17B H 0.422896 0.744061 0.520727 0.166 Uiso 1 1 calc R U . . .
H17C H 0.505363 0.753940 0.718237 0.166 Uiso 1 1 calc R U . . .
C18 C 0.2253(19) 0.7039(4) 0.654(3) 0.108(6) Uani 1 1 d . U . . .
H18A H 0.138020 0.716771 0.684110 0.161 Uiso 1 1 calc R U . . .
H18B H 0.202506 0.684648 0.703905 0.161 Uiso 1 1 calc R U . . .
H18C H 0.240538 0.703085 0.513453 0.161 Uiso 1 1 calc R U . . .
C19 C 0.350(2) 0.7187(4) 0.970(3) 0.104(6) Uani 1 1 d . U . . .
H19A H 0.264425 0.732156 0.993225 0.157 Uiso 1 1 calc R U . . .
H19B H 0.445082 0.725972 1.031303 0.157 Uiso 1 1 calc R U . . .
H19C H 0.323697 0.699908 1.025367 0.157 Uiso 1 1 calc R U . . .
C20 C 0.7460(12) 0.5769(2) 0.6546(17) 0.043(3) Uani 1 1 d . U . . .
H20 H 0.803951 0.589954 0.744270 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7943(17) 0.5452(3) 0.697(2) 0.065(3) Uani 1 1 d . U . . .
H21A H 0.862353 0.544091 0.812496 0.078 Uiso 1 1 calc R U . . .
H21B H 0.701400 0.533014 0.718882 0.078 Uiso 1 1 calc R U . . .
C22 C 0.879(2) 0.5357(4) 0.520(3) 0.102(6) Uani 1 1 d . U . . .
H22A H 0.852957 0.515533 0.488630 0.123 Uiso 1 1 calc R U . . .
H22B H 0.993079 0.537037 0.541173 0.123 Uiso 1 1 calc R U . . .
C23 C 0.8317(17) 0.5550(3) 0.357(2) 0.068(4) Uani 1 1 d . U . . .
H23A H 0.917482 0.557458 0.261994 0.082 Uiso 1 1 calc R U . . .
H23B H 0.739254 0.547329 0.288336 0.082 Uiso 1 1 calc R U . . .
N24 N 0.7955(11) 0.58232(18) 0.4547(12) 0.043(2) Uani 1 1 d . U . . .
C25 C 0.8729(12) 0.6081(3) 0.414(2) 0.046(2) Uani 1 1 d . U . . .
O26 O 0.8749(10) 0.62852(18) 0.5234(14) 0.059(2) Uani 1 1 d . U . . .
O27 O 0.9370(9) 0.60677(19) 0.2342(13) 0.057(2) Uani 1 1 d . U . . .
C28 C 1.0554(13) 0.6292(3) 0.1760(19) 0.052(3) Uani 1 1 d . U . . .
C29 C 1.1909(16) 0.6277(3) 0.315(2) 0.073(4) Uani 1 1 d . U . . .
H29A H 1.190329 0.614077 0.417896 0.087 Uiso 1 1 calc R U . . .
H29B H 1.276634 0.640370 0.300008 0.087 Uiso 1 1 calc R U . . .
C30 C 0.9783(18) 0.6589(3) 0.167(3) 0.080(5) Uani 1 1 d . U . . .
H30A H 1.043585 0.671977 0.091345 0.120 Uiso 1 1 calc R U . . .
H30B H 0.966244 0.666430 0.299536 0.120 Uiso 1 1 calc R U . . .
H30C H 0.875802 0.657210 0.106053 0.120 Uiso 1 1 calc R U . . .
C31 C 1.1018(17) 0.6189(4) -0.028(2) 0.079(4) Uani 1 1 d . U . . .
H31A H 1.184896 0.631201 -0.078931 0.118 Uiso 1 1 calc R U . . .
H31B H 1.011260 0.619921 -0.114372 0.118 Uiso 1 1 calc R U . . .
H31C H 1.138772 0.599013 -0.020923 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C3 1.382(14) . ?
O1 C11 1.443(13) . ?
O2 C3 1.177(14) . ?
C3 C4 1.472(18) . ?
C4 C6 1.319(16) . ?
C4 I5 2.061(11) . ?
C6 C7 1.453(16) . ?
C6 C11 1.489(16) . ?
C7 C8 1.340(17) . ?
C7 H7 0.9400 . ?
C8 C9 1.502(17) . ?
C8 H8 0.9400 . ?
C9 O12 1.440(13) . ?
C9 C10 1.518(16) . ?
C9 H9 0.9900 . ?
C10 C11 1.518(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C20 1.572(15) . ?
O12 Si13 1.652(8) . ?
Si13 C14 1.850(17) . ?
Si13 C15 1.853(15) . ?
Si13 C16 1.864(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C19 1.50(2) . ?
C16 C18 1.55(2) . ?
C16 C17 1.56(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 N24 1.447(14) . ?
C20 C21 1.544(16) . ?
C20 H20 0.9900 . ?
C21 C22 1.47(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.48(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 N24 1.457(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
N24 C25 1.387(14) . ?
C25 O26 1.202(14) . ?
C25 O27 1.340(16) . ?
O27 C28 1.497(14) . ?
C28 C29 1.493(18) . ?
C28 C30 1.52(2) . ?
C28 C31 1.520(19) . ?
C29 H29A 0.9400 . ?
C29 H29B 0.9400 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?

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
C3 O1 C11 109.7(8) . . ?
O2 C3 O1 122.5(12) . . ?
O2 C3 C4 130.5(12) . . ?
O1 C3 C4 107.0(10) . . ?
C6 C4 C3 109.3(10) . . ?
C6 C4 I5 128.8(9) . . ?
C3 C4 I5 121.6(8) . . ?
C4 C6 C7 131.2(11) . . ?
C4 C6 C11 109.7(10) . . ?
C7 C6 C11 118.7(9) . . ?
C8 C7 C6 118.7(11) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 124.0(11) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
O12 C9 C8 108.1(10) . . ?
O12 C9 C10 109.5(9) . . ?
C8 C9 C10 112.9(9) . . ?
O12 C9 H9 108.8 . . ?
C8 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C11 C10 C9 112.8(9) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O1 C11 C6 104.1(8) . . ?
O1 C11 C10 111.8(8) . . ?
C6 C11 C10 106.9(9) . . ?
O1 C11 C20 107.9(9) . . ?
C6 C11 C20 113.2(9) . . ?
C10 C11 C20 112.6(9) . . ?
C9 O12 Si13 125.0(7) . . ?
O12 Si13 C14 110.6(6) . . ?
O12 Si13 C15 109.8(6) . . ?
C14 Si13 C15 108.9(8) . . ?
O12 Si13 C16 103.6(6) . . ?
C14 Si13 C16 112.2(7) . . ?
C15 Si13 C16 111.6(7) . . ?
Si13 C14 H14A 109.5 . . ?
Si13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si13 C15 H15A 109.5 . . ?
Si13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 109.7(15) . . ?
C19 C16 C17 109.6(15) . . ?
C18 C16 C17 106.9(14) . . ?
C19 C16 Si13 111.2(11) . . ?
C18 C16 Si13 109.4(11) . . ?
C17 C16 Si13 109.9(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N24 C20 C21 105.1(9) . . ?
N24 C20 C11 111.7(9) . . ?
C21 C20 C11 112.2(9) . . ?
N24 C20 H20 109.2 . . ?
C21 C20 H20 109.2 . . ?
C11 C20 H20 109.2 . . ?
C22 C21 C20 105.0(11) . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 107.6(12) . . ?
C21 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N24 C23 C22 103.4(12) . . ?
N24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
N24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
C25 N24 C20 118.5(10) . . ?
C25 N24 C23 123.1(10) . . ?
C20 N24 C23 110.0(9) . . ?
O26 C25 O27 126.7(11) . . ?
O26 C25 N24 123.5(12) . . ?
O27 C25 N24 109.7(11) . . ?
C25 O27 C28 118.9(10) . . ?
C29 C28 O27 108.6(10) . . ?
C29 C28 C30 113.5(13) . . ?
O27 C28 C30 110.0(9) . . ?
C29 C28 C31 111.5(11) . . ?
O27 C28 C31 101.6(11) . . ?
C30 C28 C31 111.0(13) . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C11 O1 C3 O2 -179.4(12) . . . . ?
C11 O1 C3 C4 1.7(13) . . . . ?
O2 C3 C4 C6 -177.1(14) . . . . ?
O1 C3 C4 C6 1.7(15) . . . . ?
O2 C3 C4 I5 -2(2) . . . . ?
O1 C3 C4 I5 176.3(8) . . . . ?
C3 C4 C6 C7 167.2(12) . . . . ?
I5 C4 C6 C7 -6.9(19) . . . . ?
C3 C4 C6 C11 -4.3(13) . . . . ?
I5 C4 C6 C11 -178.4(8) . . . . ?
C4 C6 C7 C8 -149.1(13) . . . . ?
C11 C6 C7 C8 21.8(16) . . . . ?
C6 C7 C8 C9 -0.9(18) . . . . ?
C7 C8 C9 O12 131.9(12) . . . . ?
C7 C8 C9 C10 10.6(17) . . . . ?
O12 C9 C10 C11 -160.3(9) . . . . ?
C8 C9 C10 C11 -39.8(13) . . . . ?
C3 O1 C11 C6 -4.1(11) . . . . ?
C3 O1 C11 C10 -119.2(10) . . . . ?
C3 O1 C11 C20 116.5(10) . . . . ?
C4 C6 C11 O1 5.2(12) . . . . ?
C7 C6 C11 O1 -167.5(9) . . . . ?
C4 C6 C11 C10 123.7(10) . . . . ?
C7 C6 C11 C10 -49.0(12) . . . . ?
C4 C6 C11 C20 -111.7(11) . . . . ?
C7 C6 C11 C20 75.5(13) . . . . ?
C9 C10 C11 O1 170.6(9) . . . . ?
C9 C10 C11 C6 57.2(11) . . . . ?
C9 C10 C11 C20 -67.7(12) . . . . ?
C8 C9 O12 Si13 137.6(9) . . . . ?
C10 C9 O12 Si13 -99.0(10) . . . . ?
C9 O12 Si13 C14 59.1(11) . . . . ?
C9 O12 Si13 C15 -61.1(12) . . . . ?
C9 O12 Si13 C16 179.5(10) . . . . ?
O12 Si13 C16 C19 58.2(13) . . . . ?
C14 Si13 C16 C19 177.6(12) . . . . ?
C15 Si13 C16 C19 -59.9(14) . . . . ?
O12 Si13 C16 C18 -63.1(12) . . . . ?
C14 Si13 C16 C18 56.2(13) . . . . ?
C15 Si13 C16 C18 178.8(12) . . . . ?
O12 Si13 C16 C17 179.8(12) . . . . ?
C14 Si13 C16 C17 -60.9(14) . . . . ?
C15 Si13 C16 C17 61.7(15) . . . . ?
O1 C11 C20 N24 59.3(11) . . . . ?
C6 C11 C20 N24 174.0(9) . . . . ?
C10 C11 C20 N24 -64.6(12) . . . . ?
O1 C11 C20 C21 -58.5(12) . . . . ?
C6 C11 C20 C21 56.2(13) . . . . ?
C10 C11 C20 C21 177.6(10) . . . . ?
N24 C20 C21 C22 4.2(15) . . . . ?
C11 C20 C21 C22 125.8(13) . . . . ?
C20 C21 C22 C23 -21.1(18) . . . . ?
C21 C22 C23 N24 29.7(17) . . . . ?
C21 C20 N24 C25 -134.7(10) . . . . ?
C11 C20 N24 C25 103.4(11) . . . . ?
C21 C20 N24 C23 14.6(13) . . . . ?
C11 C20 N24 C23 -107.3(11) . . . . ?
C22 C23 N24 C25 120.1(13) . . . . ?
C22 C23 N24 C20 -27.4(14) . . . . ?
C20 N24 C25 O26 -15.0(16) . . . . ?
C23 N24 C25 O26 -160.0(12) . . . . ?
C20 N24 C25 O27 167.5(9) . . . . ?
C23 N24 C25 O27 22.5(15) . . . . ?
O26 C25 O27 C28 16.0(17) . . . . ?
N24 C25 O27 C28 -166.6(9) . . . . ?
C25 O27 C28 C29 59.8(14) . . . . ?
C25 O27 C28 C30 -65.0(14) . . . . ?
C25 O27 C28 C31 177.3(11) . . . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.098


























####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A24153O_004
_database_code_depnum_ccdc_archive 'CCDC 2386004'
loop_
_audit_author_name
_audit_author_address
'Dongwook Kim'
;Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS)
South Korea
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H50 N2 O12'
_chemical_formula_sum            'C36 H50 N2 O12'
_chemical_formula_weight         702.78

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.7153(14)
_cell_length_b                   5.8663(5)
_cell_length_c                   18.0482(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.613(2)
_cell_angle_gamma                90
_cell_volume                     1849.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius 3.0 microfocus source'
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26991
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8090
_reflns_number_gt                4686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+0.5793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(9)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8090
_refine_ls_number_parameters     532
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.1361(2) 0.3345(7) 0.3793(2) 0.0493(10) Uani 1 1 d . . . . .
C2 C 0.1712(3) 0.4488(9) 0.4283(3) 0.0344(13) Uani 1 1 d . . . . .
O3 O 0.18623(18) 0.3728(6) 0.50107(19) 0.0346(8) Uani 1 1 d . . . . .
C4 C 0.2270(3) 0.5480(9) 0.5489(3) 0.0313(12) Uani 1 1 d . . . . .
C5 C 0.1733(3) 0.6268(9) 0.6041(3) 0.0349(13) Uani 1 1 d . . . . .
H5 H 0.207(3) 0.732(10) 0.648(3) 0.052 Uiso 1 1 d . U . . .
C6 C 0.1000(3) 0.7482(11) 0.5666(3) 0.0487(16) Uani 1 1 d . . . . .
H6A H 0.094560 0.737613 0.511248 0.058 Uiso 1 1 calc R U . A 1
H6B H 0.101500 0.911166 0.581034 0.058 Uiso 1 1 calc R U . A 1
C7 C 0.0325(7) 0.626(3) 0.5945(13) 0.047(4) Uani 0.54(3) 1 d . U P B 1
H7A H 0.018544 0.705034 0.638834 0.057 Uiso 0.54(3) 1 calc R U P B 1
H7B H -0.012984 0.620075 0.554426 0.057 Uiso 0.54(3) 1 calc R U P B 1
C7B C 0.0423(9) 0.580(3) 0.5559(15) 0.041(5) Uani 0.46(3) 1 d . U P B 2
H7C H 0.038455 0.513368 0.504991 0.049 Uiso 0.46(3) 1 calc R U P B 2
H7D H -0.007668 0.648980 0.560434 0.049 Uiso 0.46(3) 1 calc R U P B 2
C8 C 0.0620(3) 0.3952(12) 0.6146(3) 0.0508(16) Uani 1 1 d . . . . .
H8A H 0.037277 0.329248 0.654993 0.061 Uiso 1 1 calc R U . B 1
H8B H 0.052993 0.292753 0.570377 0.061 Uiso 1 1 calc R U . B 1
N9 N 0.1442(2) 0.4303(8) 0.6404(2) 0.0380(11) Uani 1 1 d . . . . .
C10 C 0.1813(3) 0.3449(10) 0.7070(3) 0.0369(13) Uani 1 1 d . . . . .
O11 O 0.2416(2) 0.4157(7) 0.7398(2) 0.0445(9) Uani 1 1 d . . . . .
O12 O 0.1413(2) 0.1688(7) 0.7289(2) 0.0454(10) Uani 1 1 d . . . . .
C13 C 0.1597(3) 0.0734(10) 0.8057(3) 0.0414(14) Uani 1 1 d . . . . .
C14 C 0.2390(4) -0.0353(10) 0.8177(3) 0.0531(16) Uani 1 1 d . . . . .
H14A H 0.248469 -0.111663 0.866710 0.080 Uiso 1 1 calc R U . . .
H14B H 0.277820 0.083002 0.816276 0.080 Uiso 1 1 calc R U . . .
H14C H 0.241806 -0.147138 0.777938 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1523(4) 0.2583(10) 0.8618(3) 0.0511(16) Uani 1 1 d . . . . .
H15A H 0.158606 0.192571 0.912362 0.077 Uiso 1 1 calc R U . . .
H15B H 0.101672 0.329060 0.849566 0.077 Uiso 1 1 calc R U . . .
H15C H 0.191933 0.373926 0.859968 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0978(4) -0.1060(12) 0.8040(3) 0.0572(17) Uani 1 1 d . . . . .
H16A H 0.102700 -0.179748 0.853265 0.086 Uiso 1 1 calc R U . . .
H16B H 0.103377 -0.220564 0.765706 0.086 Uiso 1 1 calc R U . . .
H16C H 0.047407 -0.033779 0.791781 0.086 Uiso 1 1 calc R U . . .
C17 C 0.3037(3) 0.4608(8) 0.5891(3) 0.0321(12) Uani 1 1 d . . . . .
H17A H 0.333402 0.396277 0.552176 0.038 Uiso 1 1 calc R U . . .
H17B H 0.295688 0.338966 0.624922 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3476(3) 0.6579(9) 0.6310(3) 0.0367(13) Uani 1 1 d . . . . .
H18 H 0.325(3) 0.699(10) 0.680(3) 0.055 Uiso 1 1 d . U . . .
O19 O 0.4286(13) 0.575(5) 0.6521(10) 0.042(3) Uani 0.71(3) 1 d D U P C 1
O20 O 0.4471(6) 0.849(3) 0.7406(9) 0.072(4) Uani 0.71(3) 1 d D U P C 1
C21 C 0.4700(7) 0.687(3) 0.7114(8) 0.052(4) Uani 0.71(3) 1 d D U P C 1
C22 C 0.5467(7) 0.579(3) 0.7338(11) 0.060(4) Uani 0.71(3) 1 d D U P C 1
H22A H 0.582141 0.688823 0.761768 0.089 Uiso 0.71(3) 1 calc R U P C 1
H22B H 0.566394 0.529953 0.688734 0.089 Uiso 0.71(3) 1 calc R U P C 1
H22C H 0.541848 0.445954 0.765658 0.089 Uiso 0.71(3) 1 calc R U P C 1
O19B O 0.421(3) 0.591(13) 0.652(2) 0.041(7) Uani 0.29(3) 1 d D U P C 2
O20B O 0.4309(16) 0.732(8) 0.7688(15) 0.076(9) Uani 0.29(3) 1 d D U P C 2
C21B C 0.457(2) 0.622(7) 0.7239(19) 0.058(7) Uani 0.29(3) 1 d D U P C 2
C22B C 0.530(2) 0.489(8) 0.739(3) 0.072(11) Uani 0.29(3) 1 d D U P C 2
H22D H 0.556782 0.521460 0.789776 0.109 Uiso 0.29(3) 1 calc R U P C 2
H22E H 0.562907 0.532969 0.702388 0.109 Uiso 0.29(3) 1 calc R U P C 2
H22F H 0.518698 0.325904 0.733898 0.109 Uiso 0.29(3) 1 calc R U P C 2
C23 C 0.3465(3) 0.8699(10) 0.5851(3) 0.0381(13) Uani 1 1 d . . . . .
H23 H 0.382692 0.986041 0.601888 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2967(3) 0.9048(9) 0.5213(3) 0.0357(12) Uani 1 1 d . . . . .
H24 H 0.297730 1.043529 0.494306 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2414(2) 0.7286(9) 0.4937(3) 0.0290(11) Uani 1 1 d . . . . .
C26 C 0.2056(3) 0.6776(9) 0.4249(3) 0.0297(12) Uani 1 1 d . . . . .
C27 C 0.2044(3) 0.8089(10) 0.3538(3) 0.0312(12) Uani 1 1 d . . . . .
H27 H 0.223(3) 0.967(10) 0.366(3) 0.047 Uiso 1 1 d . U . . .
C28 C 0.2591(3) 0.7166(10) 0.3034(3) 0.0317(12) Uani 1 1 d . . . . .
H28 H 0.241(3) 0.564(10) 0.284(3) 0.047 Uiso 1 1 d . U . . .
O29 O 0.33637(18) 0.7191(6) 0.3452(2) 0.0385(9) Uani 1 1 d D . . . .
O30 O 0.3284(2) 0.3504(8) 0.3797(2) 0.0589(12) Uani 1 1 d D . . . .
C31 C 0.3633(3) 0.5252(11) 0.3804(3) 0.0434(14) Uani 1 1 d D . . . .
C32 C 0.4436(3) 0.5590(14) 0.4218(4) 0.073(2) Uani 1 1 d D . . . .
H32A H 0.468816 0.410621 0.430924 0.110 Uiso 1 1 calc R U . . .
H32B H 0.441858 0.634520 0.469928 0.110 Uiso 1 1 calc R U . . .
H32C H 0.472289 0.653905 0.391518 0.110 Uiso 1 1 calc R U . . .
C33 C 0.2590(3) 0.8742(10) 0.2370(3) 0.0354(12) Uani 1 1 d . . . . .
H33A H 0.296205 0.816349 0.206256 0.042 Uiso 1 1 calc R U . . .
H33B H 0.276488 1.026927 0.255880 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1808(3) 0.8981(9) 0.1868(3) 0.0341(12) Uani 1 1 d . . . . .
O35 O 0.1825(3) 1.0725(7) 0.1323(2) 0.0545(12) Uani 1 1 d . . . . .
H35 H 0.221(4) 1.154(13) 0.146(4) 0.082 Uiso 1 1 d . U . . .
C36 C 0.1207(3) 0.9573(10) 0.2360(3) 0.0440(15) Uani 1 1 d . . . . .
O37 O 0.0736(3) 1.1053(9) 0.2184(3) 0.0872(18) Uani 1 1 d . . . . .
C38 C 0.1228(3) 0.8206(11) 0.3066(3) 0.0418(15) Uani 1 1 d . . . . .
H38A H 0.104584 0.663951 0.293252 0.050 Uiso 1 1 calc R U . . .
H38B H 0.087496 0.889803 0.337386 0.050 Uiso 1 1 calc R U . . .
C39 C 0.1557(3) 0.6769(9) 0.1425(3) 0.0326(12) Uani 1 1 d . . . . .
H39 H 0.160851 0.543059 0.177314 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0752(3) 0.6842(12) 0.0958(3) 0.0470(15) Uani 1 1 d . . . . .
H40A H 0.053640 0.528566 0.088457 0.056 Uiso 1 1 calc R U . D 1
H40B H 0.040722 0.778247 0.121094 0.056 Uiso 1 1 calc R U . D 1
C41 C 0.0845(5) 0.789(3) 0.0213(6) 0.049(3) Uani 0.77(3) 1 d . U P E 1
H41A H 0.079178 0.956428 0.022792 0.059 Uiso 0.77(3) 1 calc R U P E 1
H41B H 0.045709 0.727507 -0.019747 0.059 Uiso 0.77(3) 1 calc R U P E 1
C41B C 0.0850(18) 0.650(10) 0.0137(18) 0.047(9) Uani 0.23(3) 1 d . U P E 2
H41C H 0.077134 0.488485 -0.001142 0.056 Uiso 0.23(3) 1 calc R U P E 2
H41D H 0.047845 0.744908 -0.020107 0.056 Uiso 0.23(3) 1 calc R U P E 2
C42 C 0.1649(3) 0.7223(11) 0.0098(3) 0.0408(13) Uani 1 1 d . . . . .
H42A H 0.162887 0.599492 -0.028104 0.049 Uiso 1 1 calc R U . E 1
H42B H 0.192027 0.855055 -0.007046 0.049 Uiso 1 1 calc R U . E 1
N43 N 0.2030(2) 0.6431(7) 0.0834(2) 0.0346(10) Uani 1 1 d . . . . .
C44 C 0.2681(3) 0.5212(9) 0.0937(3) 0.0336(12) Uani 1 1 d . . . . .
O45 O 0.2943(2) 0.4211(7) 0.1523(2) 0.0437(9) Uani 1 1 d . . . . .
O46 O 0.3004(2) 0.5278(7) 0.0316(2) 0.0434(9) Uani 1 1 d . . . . .
C47 C 0.3736(3) 0.4102(11) 0.0274(3) 0.0465(15) Uani 1 1 d . . . . .
C48 C 0.3860(4) 0.4732(12) -0.0514(4) 0.067(2) Uani 1 1 d . . . . .
H48A H 0.432778 0.399944 -0.061933 0.100 Uiso 1 1 calc R U . . .
H48B H 0.390981 0.639022 -0.055090 0.100 Uiso 1 1 calc R U . . .
H48C H 0.342177 0.421261 -0.088024 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3625(4) 0.1532(11) 0.0350(5) 0.068(2) Uani 1 1 d . . . . .
H49A H 0.409916 0.073916 0.029366 0.102 Uiso 1 1 calc R U . . .
H49B H 0.320864 0.101438 -0.004073 0.102 Uiso 1 1 calc R U . . .
H49C H 0.349660 0.119537 0.084619 0.102 Uiso 1 1 calc R U . . .
C50 C 0.4363(3) 0.5069(12) 0.0860(4) 0.0615(19) Uani 1 1 d . . . . .
H50A H 0.485582 0.440679 0.079622 0.092 Uiso 1 1 calc R U . . .
H50B H 0.425746 0.470076 0.136280 0.092 Uiso 1 1 calc R U . . .
H50C H 0.438255 0.672836 0.080258 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C2 1.197(6) . ?
C2 O3 1.370(6) . ?
C2 C26 1.480(7) . ?
O3 C4 1.454(6) . ?
C4 C25 1.504(7) . ?
C4 C17 1.519(7) . ?
C4 C5 1.559(7) . ?
C5 N9 1.461(6) . ?
C5 C6 1.535(7) . ?
C5 H5 1.11(6) . ?
C6 C7B 1.411(16) . ?
C6 C7 1.549(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.475(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7B C8 1.514(19) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8 N9 1.467(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N9 C10 1.366(6) . ?
C10 O11 1.205(6) . ?
C10 O12 1.349(6) . ?
O12 C13 1.481(6) . ?
C13 C15 1.504(8) . ?
C13 C16 1.517(8) . ?
C13 C14 1.525(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O19B 1.34(5) . ?
C18 C23 1.493(8) . ?
C18 O19 1.503(19) . ?
C18 H18 1.05(6) . ?
O19 C21 1.364(15) . ?
O20 C21 1.190(11) . ?
C21 C22 1.494(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O19B C21B 1.36(2) . ?
O20B C21B 1.188(19) . ?
C21B C22B 1.50(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.345(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.454(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.332(7) . ?
C26 C27 1.494(7) . ?
C27 C28 1.533(7) . ?
C27 C38 1.553(7) . ?
C27 H27 0.99(6) . ?
C28 O29 1.449(6) . ?
C28 C33 1.513(7) . ?
C28 H28 1.00(6) . ?
O29 C31 1.350(7) . ?
O30 C31 1.197(7) . ?
C31 C32 1.504(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O35 1.422(6) . ?
C34 C36 1.537(7) . ?
C34 C39 1.549(7) . ?
O35 H35 0.83(7) . ?
C36 O37 1.209(6) . ?
C36 C38 1.501(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N43 1.476(6) . ?
C39 C40 1.531(7) . ?
C39 H39 1.0000 . ?
C40 C41 1.511(11) . ?
C40 C41B 1.53(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.522(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41B C42 1.49(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42 N43 1.461(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N43 C44 1.343(6) . ?
C44 O45 1.232(6) . ?
C44 O46 1.342(6) . ?
O46 C47 1.481(6) . ?
C47 C50 1.511(8) . ?
C47 C48 1.521(8) . ?
C47 C49 1.529(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
O1 C2 O3 121.3(5) . . ?
O1 C2 C26 130.0(5) . . ?
O3 C2 C26 108.7(4) . . ?
C2 O3 C4 109.7(4) . . ?
O3 C4 C25 103.2(4) . . ?
O3 C4 C17 111.2(4) . . ?
C25 C4 C17 108.5(4) . . ?
O3 C4 C5 107.1(4) . . ?
C25 C4 C5 113.8(4) . . ?
C17 C4 C5 112.8(4) . . ?
N9 C5 C6 103.1(4) . . ?
N9 C5 C4 110.6(4) . . ?
C6 C5 C4 114.6(4) . . ?
N9 C5 H5 108(3) . . ?
C6 C5 H5 112(3) . . ?
C4 C5 H5 108(3) . . ?
C7B C6 C5 106.0(7) . . ?
C5 C6 C7 106.5(6) . . ?
C5 C6 H6A 110.4 . . ?
C7 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C8 C7 C6 104.1(9) . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
C6 C7B C8 109.2(11) . . ?
C6 C7B H7C 109.8 . . ?
C8 C7B H7C 109.8 . . ?
C6 C7B H7D 109.8 . . ?
C8 C7B H7D 109.8 . . ?
H7C C7B H7D 108.3 . . ?
N9 C8 C7 103.9(7) . . ?
N9 C8 C7B 102.8(7) . . ?
N9 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
N9 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C10 N9 C5 121.9(5) . . ?
C10 N9 C8 122.3(4) . . ?
C5 N9 C8 112.0(4) . . ?
O11 C10 O12 125.9(5) . . ?
O11 C10 N9 124.3(5) . . ?
O12 C10 N9 109.8(5) . . ?
C10 O12 C13 121.3(4) . . ?
O12 C13 C15 109.1(4) . . ?
O12 C13 C16 101.4(4) . . ?
C15 C13 C16 111.8(5) . . ?
O12 C13 C14 110.2(4) . . ?
C15 C13 C14 112.8(5) . . ?
C16 C13 C14 111.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 C18 108.9(4) . . ?
C4 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C4 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O19B C18 C23 109(4) . . ?
C23 C18 O19 109.5(15) . . ?
O19B C18 C17 108(3) . . ?
C23 C18 C17 113.5(4) . . ?
O19 C18 C17 105.4(10) . . ?
O19B C18 H18 108(4) . . ?
C23 C18 H18 108(3) . . ?
O19 C18 H18 110(3) . . ?
C17 C18 H18 111(3) . . ?
C21 O19 C18 114.0(13) . . ?
O20 C21 O19 123.8(11) . . ?
O20 C21 C22 125.7(11) . . ?
O19 C21 C22 110.6(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 O19B C21B 121(4) . . ?
O20B C21B O19B 123(3) . . ?
O20B C21B C22B 126(3) . . ?
O19B C21B C22B 111(2) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 C18 123.2(5) . . ?
C24 C23 H23 118.4 . . ?
C18 C23 H23 118.4 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 131.9(5) . . ?
C26 C25 C4 110.6(4) . . ?
C24 C25 C4 117.0(4) . . ?
C25 C26 C2 107.5(4) . . ?
C25 C26 C27 128.4(5) . . ?
C2 C26 C27 123.9(4) . . ?
C26 C27 C28 114.1(4) . . ?
C26 C27 C38 111.8(4) . . ?
C28 C27 C38 108.2(4) . . ?
C26 C27 H27 109(3) . . ?
C28 C27 H27 105(3) . . ?
C38 C27 H27 109(3) . . ?
O29 C28 C33 106.4(4) . . ?
O29 C28 C27 108.8(4) . . ?
C33 C28 C27 109.7(4) . . ?
O29 C28 H28 115(3) . . ?
C33 C28 H28 108(3) . . ?
C27 C28 H28 109(3) . . ?
C31 O29 C28 117.7(4) . . ?
O30 C31 O29 125.1(5) . . ?
O30 C31 C32 124.2(6) . . ?
O29 C31 C32 110.7(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C34 114.0(4) . . ?
C28 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O35 C34 C33 110.7(4) . . ?
O35 C34 C36 109.5(4) . . ?
C33 C34 C36 108.9(4) . . ?
O35 C34 C39 106.5(4) . . ?
C33 C34 C39 112.4(4) . . ?
C36 C34 C39 108.7(4) . . ?
C34 O35 H35 108(5) . . ?
O37 C36 C38 121.7(5) . . ?
O37 C36 C34 121.6(5) . . ?
C38 C36 C34 116.7(4) . . ?
C36 C38 C27 112.2(4) . . ?
C36 C38 H38A 109.2 . . ?
C27 C38 H38A 109.2 . . ?
C36 C38 H38B 109.2 . . ?
C27 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N43 C39 C40 101.2(4) . . ?
N43 C39 C34 109.7(4) . . ?
C40 C39 C34 114.9(4) . . ?
N43 C39 H39 110.2 . . ?
C40 C39 H39 110.2 . . ?
C34 C39 H39 110.2 . . ?
C41 C40 C39 105.7(5) . . ?
C39 C40 C41B 106.4(13) . . ?
C41 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
C40 C41 C42 105.1(7) . . ?
C40 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C42 C41B C40 106(2) . . ?
C42 C41B H41C 110.6 . . ?
C40 C41B H41C 110.6 . . ?
C42 C41B H41D 110.6 . . ?
C40 C41B H41D 110.6 . . ?
H41C C41B H41D 108.7 . . ?
N43 C42 C41B 99.5(15) . . ?
N43 C42 C41 105.0(5) . . ?
N43 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
N43 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C44 N43 C42 123.4(4) . . ?
C44 N43 C39 123.3(4) . . ?
C42 N43 C39 112.5(4) . . ?
O45 C44 O46 125.3(5) . . ?
O45 C44 N43 124.4(5) . . ?
O46 C44 N43 110.2(4) . . ?
C44 O46 C47 121.9(4) . . ?
O46 C47 C50 109.7(5) . . ?
O46 C47 C48 101.5(5) . . ?
C50 C47 C48 111.1(5) . . ?
O46 C47 C49 109.2(5) . . ?
C50 C47 C49 113.5(6) . . ?
C48 C47 C49 111.4(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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
O1 C2 O3 C4 -178.0(5) . . . . ?
C26 C2 O3 C4 2.8(5) . . . . ?
C2 O3 C4 C25 -5.6(5) . . . . ?
C2 O3 C4 C17 -121.7(4) . . . . ?
C2 O3 C4 C5 114.7(4) . . . . ?
O3 C4 C5 N9 50.2(5) . . . . ?
C25 C4 C5 N9 163.5(4) . . . . ?
C17 C4 C5 N9 -72.4(6) . . . . ?
O3 C4 C5 C6 -65.8(6) . . . . ?
C25 C4 C5 C6 47.5(6) . . . . ?
C17 C4 C5 C6 171.5(5) . . . . ?
N9 C5 C6 C7B -24.0(13) . . . . ?
C4 C5 C6 C7B 96.2(13) . . . . ?
N9 C5 C6 C7 8.0(11) . . . . ?
C4 C5 C6 C7 128.3(11) . . . . ?
C5 C6 C7 C8 -25.1(16) . . . . ?
C5 C6 C7B C8 27.0(19) . . . . ?
C6 C7 C8 N9 31.9(15) . . . . ?
C6 C7B C8 N9 -18.8(18) . . . . ?
C6 C5 N9 C10 -146.1(5) . . . . ?
C4 C5 N9 C10 91.0(6) . . . . ?
C6 C5 N9 C8 12.6(6) . . . . ?
C4 C5 N9 C8 -110.4(5) . . . . ?
C7 C8 N9 C10 129.6(11) . . . . ?
C7B C8 N9 C10 161.2(11) . . . . ?
C7 C8 N9 C5 -29.0(11) . . . . ?
C7B C8 N9 C5 2.7(12) . . . . ?
C5 N9 C10 O11 -3.1(8) . . . . ?
C8 N9 C10 O11 -159.5(6) . . . . ?
C5 N9 C10 O12 178.3(4) . . . . ?
C8 N9 C10 O12 21.8(7) . . . . ?
O11 C10 O12 C13 13.6(8) . . . . ?
N9 C10 O12 C13 -167.8(4) . . . . ?
C10 O12 C13 C15 59.0(6) . . . . ?
C10 O12 C13 C16 177.0(5) . . . . ?
C10 O12 C13 C14 -65.4(6) . . . . ?
O3 C4 C17 C18 173.6(4) . . . . ?
C25 C4 C17 C18 60.8(5) . . . . ?
C5 C4 C17 C18 -66.1(6) . . . . ?
C4 C17 C18 O19B -167(3) . . . . ?
C4 C17 C18 C23 -46.0(6) . . . . ?
C4 C17 C18 O19 -165.9(13) . . . . ?
C23 C18 O19 C21 80(2) . . . . ?
C17 C18 O19 C21 -158(2) . . . . ?
C18 O19 C21 O20 -6(4) . . . . ?
C18 O19 C21 C22 174.0(18) . . . . ?
C23 C18 O19B C21B 105(7) . . . . ?
C17 C18 O19B C21B -131(6) . . . . ?
C18 O19B C21B O20B -9(10) . . . . ?
C18 O19B C21B C22B 167(6) . . . . ?
O19B C18 C23 C24 136.1(17) . . . . ?
O19 C18 C23 C24 133.7(8) . . . . ?
C17 C18 C23 C24 16.2(7) . . . . ?
C18 C23 C24 C25 -0.9(8) . . . . ?
C23 C24 C25 C26 -153.3(5) . . . . ?
C23 C24 C25 C4 17.6(7) . . . . ?
O3 C4 C25 C26 6.9(5) . . . . ?
C17 C4 C25 C26 124.9(4) . . . . ?
C5 C4 C25 C26 -108.8(5) . . . . ?
O3 C4 C25 C24 -166.0(4) . . . . ?
C17 C4 C25 C24 -47.9(5) . . . . ?
C5 C4 C25 C24 78.4(5) . . . . ?
C24 C25 C26 C2 166.0(5) . . . . ?
C4 C25 C26 C2 -5.4(5) . . . . ?
C24 C25 C26 C27 -8.5(9) . . . . ?
C4 C25 C26 C27 -179.9(4) . . . . ?
O1 C2 C26 C25 -177.4(5) . . . . ?
O3 C2 C26 C25 1.7(5) . . . . ?
O1 C2 C26 C27 -2.5(8) . . . . ?
O3 C2 C26 C27 176.5(4) . . . . ?
C25 C26 C27 C28 100.4(6) . . . . ?
C2 C26 C27 C28 -73.3(6) . . . . ?
C25 C26 C27 C38 -136.3(5) . . . . ?
C2 C26 C27 C38 49.9(6) . . . . ?
C26 C27 C28 O29 -58.7(6) . . . . ?
C38 C27 C28 O29 176.2(4) . . . . ?
C26 C27 C28 C33 -174.6(4) . . . . ?
C38 C27 C28 C33 60.3(6) . . . . ?
C33 C28 O29 C31 -146.6(5) . . . . ?
C27 C28 O29 C31 95.3(5) . . . . ?
C28 O29 C31 O30 0.1(8) . . . . ?
C28 O29 C31 C32 -179.2(5) . . . . ?
O29 C28 C33 C34 -178.6(4) . . . . ?
C27 C28 C33 C34 -61.1(6) . . . . ?
C28 C33 C34 O35 171.6(4) . . . . ?
C28 C33 C34 C36 51.1(6) . . . . ?
C28 C33 C34 C39 -69.5(6) . . . . ?
O35 C34 C36 O37 13.7(7) . . . . ?
C33 C34 C36 O37 134.9(6) . . . . ?
C39 C34 C36 O37 -102.3(6) . . . . ?
O35 C34 C36 C38 -167.0(4) . . . . ?
C33 C34 C36 C38 -45.8(6) . . . . ?
C39 C34 C36 C38 77.1(5) . . . . ?
O37 C36 C38 C27 -130.9(6) . . . . ?
C34 C36 C38 C27 49.7(6) . . . . ?
C26 C27 C38 C36 178.5(4) . . . . ?
C28 C27 C38 C36 -55.0(6) . . . . ?
O35 C34 C39 N43 50.1(5) . . . . ?
C33 C34 C39 N43 -71.3(5) . . . . ?
C36 C34 C39 N43 168.0(4) . . . . ?
O35 C34 C39 C40 -63.1(6) . . . . ?
C33 C34 C39 C40 175.6(4) . . . . ?
C36 C34 C39 C40 54.8(6) . . . . ?
N43 C39 C40 C41 -32.0(9) . . . . ?
C34 C39 C40 C41 86.1(9) . . . . ?
N43 C39 C40 C41B 1(2) . . . . ?
C34 C39 C40 C41B 119(2) . . . . ?
C39 C40 C41 C42 29.5(12) . . . . ?
C39 C40 C41B C42 -23(4) . . . . ?
C40 C41B C42 N43 36(3) . . . . ?
C40 C41 C42 N43 -14.7(12) . . . . ?
C41B C42 N43 C44 132(2) . . . . ?
C41 C42 N43 C44 164.1(8) . . . . ?
C41B C42 N43 C39 -38(2) . . . . ?
C41 C42 N43 C39 -6.1(9) . . . . ?
C40 C39 N43 C44 -146.5(5) . . . . ?
C34 C39 N43 C44 91.8(6) . . . . ?
C40 C39 N43 C42 23.7(6) . . . . ?
C34 C39 N43 C42 -98.1(5) . . . . ?
C42 N43 C44 O45 -167.4(5) . . . . ?
C39 N43 C44 O45 1.7(8) . . . . ?
C42 N43 C44 O46 13.6(7) . . . . ?
C39 N43 C44 O46 -177.3(4) . . . . ?
O45 C44 O46 C47 0.2(8) . . . . ?
N43 C44 O46 C47 179.2(4) . . . . ?
C44 O46 C47 C50 -61.2(7) . . . . ?
C44 O46 C47 C48 -178.7(5) . . . . ?
C44 O46 C47 C49 63.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O35 H35 O45 0.83(7) 2.03(8) 2.828(5) 161(7) 1_565 yes

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.048


























