# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_P212121_a
_database_code_depnum_ccdc_archive 'CCDC 1858657'

_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_publcif_datablock.id            {d7b58190-882b-4923-a897-5e63d474a508}
#============================================================================== 
#TK-II-32
#==============================================================================
_audit_creation_date             2017-11-30
_audit_creation_method           SHELXL-2014

#==============================================================================

#  CHEMICAL DATA

#==============================================================================

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H35 Cl3 O5 Si'
_chemical_formula_sum            'C25 H35 Cl3 O5 Si'
_chemical_formula_weight         549.97
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_absolute_configuration ad

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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================

#   CRYSTAL DATA

#==============================================================================


_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                   8.2183(5)
_cell_length_b                   12.5178(7)
_cell_length_c                   28.0079(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2881.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    4052
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.91

_exptl_crystal_description       block

_exptl_crystal_colour            colourelss

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.391
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   numerical

_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
Crystal Faces plugin in Bruker APEX2 software
;

#==============================================================================

#   EXPERIMENTAL DATA

#==============================================================================

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker TXS fine-focus Turbo X-ray Source'
_diffrn_radiation_monochromator  'Bruker Helios multilayered conforcal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            14237
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.454
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5083
_reflns_number_gt                4693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX2 V2014.11-0 (Bruker AXS Inc.,2014)'
_computing_cell_refinement       'APEX2 V2014.11-0 (Bruker AXS Inc.,2014)'
_computing_data_reduction        'SAINT V8.34a (Bruker AXS Inc., 2013)'
_computing_structure_solution    
'SHELXTL XT Intrinsic Phasing (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (A.L.Spek, 2003)'
_computing_publication_material  
;
pubCIF (Westrip, 2010) and enCIFer (Allen et al. 2004)
;

_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)+(0.0280P)²+0.1382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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 1867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         5083
_refine_ls_number_parameters     315
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.009
_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
C1 C 0.7498(3) 0.8410(2) 0.62533(10) 0.0136(6) Uani 1 1 d . U . . .
C2 C 0.5786(3) 0.8240(2) 0.60509(10) 0.0161(6) Uani 1 1 d . U . . .
H2A H 0.511634 0.887884 0.611964 0.019 Uiso 1 1 calc R U . . .
H2B H 0.585874 0.816255 0.569979 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4941(3) 0.7256(2) 0.62577(11) 0.0162(7) Uani 1 1 d . U . . .
H3A H 0.385054 0.717590 0.611207 0.019 Uiso 1 1 calc R U . . .
H3B H 0.479998 0.734489 0.660648 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5956(3) 0.6255(2) 0.61582(10) 0.0133(6) Uani 1 1 d . U . . .
H4 H 0.615669 0.622693 0.580625 0.016 Uiso 1 1 calc R U . . .
C5 C 0.7622(3) 0.6359(2) 0.64044(9) 0.0118(6) Uani 1 1 d . U . . .
H5 H 0.831282 0.572582 0.632488 0.014 Uiso 1 1 calc R U . . .
C6 C 0.8497(3) 0.7380(2) 0.62604(10) 0.0125(6) Uani 1 1 d . U . . .
H6 H 0.946525 0.748255 0.647178 0.015 Uiso 1 1 calc R U . . .
C7 C 0.9405(4) 0.8369(2) 0.56246(10) 0.0157(6) Uani 1 1 d . U . . .
C8 C 1.1182(3) 0.8630(2) 0.57059(11) 0.0223(7) Uani 1 1 d . U . . .
H8A H 1.137629 0.938463 0.563164 0.034 Uiso 1 1 calc R U . . .
H8B H 1.185739 0.818222 0.549839 0.034 Uiso 1 1 calc R U . . .
H8C H 1.146325 0.849320 0.604041 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8899(4) 0.8483(2) 0.51062(10) 0.0230(7) Uani 1 1 d . U . . .
H9A H 0.772664 0.835327 0.507713 0.035 Uiso 1 1 calc R U . . .
H9B H 0.949243 0.796188 0.491154 0.035 Uiso 1 1 calc R U . . .
H9C H 0.914957 0.920644 0.499495 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7457(4) 0.8994(2) 0.67301(10) 0.0178(7) Uani 1 1 d . U . . .
H10A H 0.855743 0.902213 0.686428 0.027 Uiso 1 1 calc R U . . .
H10B H 0.673603 0.861356 0.695087 0.027 Uiso 1 1 calc R U . . .
H10C H 0.705140 0.972242 0.668197 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5128(3) 0.5226(2) 0.62972(10) 0.0139(6) Uani 1 1 d . U . . .
C12 C 0.4252(4) 0.5094(2) 0.66920(10) 0.0195(7) Uani 1 1 d . U . . .
H12A H 0.374398 0.442648 0.675425 0.023 Uiso 1 1 calc R U . . .
H12B H 0.413328 0.566681 0.691172 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5305(3) 0.4325(2) 0.59564(10) 0.0140(6) Uani 1 1 d . U . . .
C14 C 0.4800(4) 0.2499(2) 0.58432(10) 0.0137(6) Uani 1 1 d . U . . .
C15 C 0.3394(3) 0.2308(2) 0.55827(10) 0.0150(6) Uani 1 1 d . U . . .
C16 C 0.3263(4) 0.1429(2) 0.52858(10) 0.0163(6) Uani 1 1 d . U . . .
H16 H 0.229970 0.130112 0.510700 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4580(4) 0.0739(2) 0.52573(9) 0.0161(6) Uani 1 1 d . U . . .
C18 C 0.5990(3) 0.0899(2) 0.55182(10) 0.0165(7) Uani 1 1 d . U . . .
H18 H 0.686665 0.040581 0.550088 0.020 Uiso 1 1 calc R U . . .
C19 C 0.6087(3) 0.1799(2) 0.58056(10) 0.0151(6) Uani 1 1 d . U . . .
C20 C 1.0568(4) 0.5873(3) 0.72496(11) 0.0308(8) Uani 1 1 d . U . . .
H20A H 1.091046 0.557616 0.694189 0.046 Uiso 1 1 calc R U . . .
H20B H 1.113313 0.549992 0.750851 0.046 Uiso 1 1 calc R U . . .
H20C H 1.083678 0.663561 0.726096 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7841(4) 0.4252(2) 0.72602(11) 0.0301(8) Uani 1 1 d . U . . .
H21A H 0.669000 0.413483 0.733575 0.045 Uiso 1 1 calc R U . . .
H21B H 0.851864 0.383921 0.748106 0.045 Uiso 1 1 calc R U . . .
H21C H 0.805683 0.402113 0.693196 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7558(4) 0.6262(2) 0.79015(10) 0.0192(7) Uani 1 1 d . U . . .
C23 C 0.8324(4) 0.7357(2) 0.79981(11) 0.0261(7) Uani 1 1 d . U . . .
H23A H 0.807552 0.784125 0.773292 0.039 Uiso 1 1 calc R U . . .
H23B H 0.950661 0.727938 0.802802 0.039 Uiso 1 1 calc R U . . .
H23C H 0.788124 0.765166 0.829510 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7974(4) 0.5506(3) 0.83181(11) 0.0304(8) Uani 1 1 d . U . . .
H24A H 0.915476 0.540422 0.833385 0.046 Uiso 1 1 calc R U . . .
H24B H 0.744223 0.481437 0.826698 0.046 Uiso 1 1 calc R U . . .
H24C H 0.758806 0.581789 0.861839 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5691(4) 0.6389(3) 0.78763(11) 0.0286(8) Uani 1 1 d . U . . .
H25A H 0.528388 0.665271 0.818338 0.043 Uiso 1 1 calc R U . . .
H25B H 0.519231 0.569554 0.780556 0.043 Uiso 1 1 calc R U . . .
H25C H 0.541048 0.689919 0.762394 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17822(9) 0.31915(6) 0.56349(3) 0.02372(19) Uani 1 1 d . U . . .
Cl2 Cl 0.44636(9) -0.03575(5) 0.48763(3) 0.02058(18) Uani 1 1 d . U . . .
Cl3 Cl 0.78606(9) 0.20471(6) 0.61249(3) 0.02504(19) Uani 1 1 d . U . . .
O1 O 0.5750(3) 0.43964(16) 0.55494(7) 0.0214(5) Uani 1 1 d . U . . .
O2 O 0.4875(2) 0.33622(14) 0.61567(7) 0.0155(4) Uani 1 1 d . U . . .
O3 O 0.7378(2) 0.64154(14) 0.69113(6) 0.0136(4) Uani 1 1 d . U . . .
O4 O 0.8444(2) 0.90563(14) 0.59272(6) 0.0148(4) Uani 1 1 d . U . . .
O5 O 0.9032(2) 0.72982(14) 0.57747(7) 0.0146(4) Uani 1 1 d . U . . .
Si1 Si 0.83274(10) 0.56990(7) 0.73207(3) 0.01682(19) Uani 1 1 d . 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 O4 1.447(3) . ?
C1 C10 1.523(4) . ?
C1 C6 1.529(4) . ?
C1 C2 1.532(4) . ?
C2 C3 1.528(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.530(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.508(4) . ?
C4 C5 1.538(4) . ?
C4 H4 1.0000 . ?
C5 O3 1.436(3) . ?
C5 C6 1.521(4) . ?
C5 H5 1.0000 . ?
C6 O5 1.433(3) . ?
C6 H6 1.0000 . ?
C7 O5 1.438(3) . ?
C7 O4 1.443(3) . ?
C7 C8 1.514(4) . ?
C7 C9 1.517(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.330(4) . ?
C11 C13 1.485(4) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 O1 1.200(3) . ?
C13 O2 1.375(3) . ?
C14 C19 1.378(4) . ?
C14 C15 1.387(4) . ?
C14 O2 1.394(3) . ?
C15 C16 1.384(4) . ?
C15 Cl1 1.732(3) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 Cl2 1.741(3) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 Cl3 1.738(3) . ?
C20 Si1 1.865(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si1 1.862(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.533(4) . ?
C22 C24 1.541(4) . ?
C22 C25 1.545(4) . ?
C22 Si1 1.882(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 . ?
O3 Si1 1.6514(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 C10 107.3(2) . . ?
O4 C1 C6 101.0(2) . . ?
C10 C1 C6 113.9(2) . . ?
O4 C1 C2 109.8(2) . . ?
C10 C1 C2 111.8(2) . . ?
C6 C1 C2 112.4(2) . . ?
C3 C2 C1 112.9(2) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 110.1(2) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C11 C4 C3 114.0(2) . . ?
C11 C4 C5 111.0(2) . . ?
C3 C4 C5 109.5(2) . . ?
C11 C4 H4 107.4 . . ?
C3 C4 H4 107.4 . . ?
C5 C4 H4 107.4 . . ?
O3 C5 C6 106.7(2) . . ?
O3 C5 C4 108.9(2) . . ?
C6 C5 C4 111.9(2) . . ?
O3 C5 H5 109.8 . . ?
C6 C5 H5 109.8 . . ?
C4 C5 H5 109.8 . . ?
O5 C6 C5 109.7(2) . . ?
O5 C6 C1 102.3(2) . . ?
C5 C6 C1 117.3(2) . . ?
O5 C6 H6 109.1 . . ?
C5 C6 H6 109.1 . . ?
C1 C6 H6 109.1 . . ?
O5 C7 O4 105.5(2) . . ?
O5 C7 C8 111.3(2) . . ?
O4 C7 C8 108.1(2) . . ?
O5 C7 C9 108.0(2) . . ?
O4 C7 C9 110.9(2) . . ?
C8 C7 C9 112.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 119.5(3) . . ?
C12 C11 C4 124.4(3) . . ?
C13 C11 C4 116.0(2) . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
O1 C13 O2 122.1(3) . . ?
O1 C13 C11 125.7(3) . . ?
O2 C13 C11 112.2(2) . . ?
C19 C14 C15 119.3(3) . . ?
C19 C14 O2 120.5(2) . . ?
C15 C14 O2 120.1(2) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 Cl1 119.9(2) . . ?
C14 C15 Cl1 118.8(2) . . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 122.2(3) . . ?
C18 C17 Cl2 118.9(2) . . ?
C16 C17 Cl2 118.9(2) . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 Cl3 119.4(2) . . ?
C18 C19 Cl3 119.5(2) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.0(3) . . ?
C23 C22 C25 108.9(3) . . ?
C24 C22 C25 108.5(3) . . ?
C23 C22 Si1 110.5(2) . . ?
C24 C22 Si1 110.5(2) . . ?
C25 C22 Si1 109.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 O2 C14 115.7(2) . . ?
C5 O3 Si1 126.44(16) . . ?
C7 O4 C1 109.37(19) . . ?
C6 O5 C7 106.03(19) . . ?
O3 Si1 C21 111.31(13) . . ?
O3 Si1 C20 109.18(13) . . ?
C21 Si1 C20 108.43(16) . . ?
O3 Si1 C22 103.77(12) . . ?
C21 Si1 C22 111.76(14) . . ?
C20 Si1 C22 112.34(15) . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.040


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_P212121_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1858659'

_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_publcif_datablock.id            {e025f53d-c846-46ce-8ce8-5dd4508b87e3}

#==============================================================================
# TK-II-78A
#==============================================================================
_audit_creation_date             2018-02-20
_audit_creation_method           SHELXL-2014

#==============================================================================

#  CHEMICAL DATA

#==============================================================================

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H22 O5'
_chemical_formula_sum            'C15 H22 O5'
_chemical_formula_weight         282.32
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_absolute_configuration unk

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

#   CRYSTAL DATA

#==============================================================================


_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                   9.883(4)
_cell_length_b                   10.008(4)
_cell_length_c                   15.166(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1500.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    3148
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   numerical

_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   
;
Crystal Faces plugin in Bruker APEX2 software
;

#==============================================================================

#   EXPERIMENTAL DATA

#==============================================================================

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker TXS fine-focus Turbo X-ray Source'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            7227
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2640
_reflns_number_gt                2447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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       'APEX2 V2014.11-0 (Bruker AXS Inc.,2014)'
_computing_cell_refinement       'APEX2 V2014.11-0 (Bruker AXS Inc.,2014)'
_computing_data_reduction        'SAINT V8.34a (Bruker AXS Inc., 2013)'
_computing_structure_solution    
'SHELXTL XT Intrinsic Phasing (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (A.L.Spek, 2003)'
_computing_publication_material  
;
pubCIF (Westrip, 2010) and enCIFer (Allen et al. 2004)
;

_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)+(0.0503P)²+0.6711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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 940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(6)
_refine_ls_number_reflns         2640
_refine_ls_number_parameters     190
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.8803(3) 0.8009(3) 0.43281(19) 0.0189(6) Uani 1 1 d . U . . .
C2 C 0.9635(3) 0.8740(3) 0.3627(2) 0.0224(7) Uani 1 1 d . U . . .
H2A H 0.904772 0.938699 0.331557 0.027 Uiso 1 1 calc R U . . .
H2B H 1.036930 0.924735 0.391894 0.027 Uiso 1 1 calc R U . . .
C3 C 1.0249(3) 0.7780(4) 0.2959(2) 0.0260(7) Uani 1 1 d . U . . .
H3A H 1.072402 0.829722 0.249666 0.031 Uiso 1 1 calc R U . . .
H3B H 1.092459 0.720603 0.325778 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9175(3) 0.6903(3) 0.25319(19) 0.0224(7) Uani 1 1 d . U . . .
H4 H 0.964328 0.615977 0.221368 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8211(3) 0.7569(3) 0.18963(18) 0.0205(6) Uani 1 1 d . U . . .
C6 C 0.6928(3) 0.6752(3) 0.19020(18) 0.0210(6) Uani 1 1 d . U . . .
C7 C 0.8157(3) 0.6284(3) 0.31812(18) 0.0174(6) Uani 1 1 d . U . . .
H7 H 0.857616 0.550108 0.348633 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7637(3) 0.7287(3) 0.38627(17) 0.0153(6) Uani 1 1 d . U . . .
H8 H 0.709927 0.797717 0.353940 0.018 Uiso 1 1 calc R U . . .
C9 C 0.8265(3) 0.8991(3) 0.5011(2) 0.0286(7) Uani 1 1 d . U . . .
H9A H 0.770258 0.851197 0.543948 0.043 Uiso 1 1 calc R U . . .
H9B H 0.771995 0.967615 0.471618 0.043 Uiso 1 1 calc R U . . .
H9C H 0.902537 0.941520 0.531632 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8367(4) 0.8679(4) 0.1439(2) 0.0303(8) Uani 1 1 d . U . . .
H10A H 0.764589 0.900733 0.108588 0.036 Uiso 1 1 calc R U . . .
H10B H 0.920072 0.915040 0.146221 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6665(3) 0.5885(3) 0.1086(2) 0.0251(7) Uani 1 1 d . U . . .
C12 C 0.5185(4) 0.5937(5) 0.0900(3) 0.0612(14) Uani 1 1 d . U . . .
H12A H 0.478210 0.503332 0.093829 0.073 Uiso 1 1 calc R U . . .
H12B H 0.501549 0.630019 0.030268 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4585(3) 0.6853(3) 0.1601(2) 0.0271(7) Uani 1 1 d . U . . .
C14 C 0.3685(4) 0.7920(4) 0.1210(3) 0.0408(9) Uani 1 1 d . U . . .
H14A H 0.345034 0.857366 0.166584 0.061 Uiso 1 1 calc R U . . .
H14B H 0.285749 0.750799 0.098050 0.061 Uiso 1 1 calc R U . . .
H14C H 0.416483 0.837072 0.072841 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3883(4) 0.6104(5) 0.2332(3) 0.0576(13) Uani 1 1 d . U . . .
H15A H 0.448765 0.541055 0.256182 0.086 Uiso 1 1 calc R U . . .
H15B H 0.305763 0.568816 0.210192 0.086 Uiso 1 1 calc R U . . .
H15C H 0.364746 0.672625 0.280654 0.086 Uiso 1 1 calc R U . . .
O1 O 0.9584(2) 0.6990(2) 0.47465(13) 0.0223(5) Uani 1 1 d . U . . .
O2 O 0.7066(2) 0.5840(2) 0.26211(13) 0.0224(5) Uani 1 1 d . U . . .
O3 O 0.6744(2) 0.6633(2) 0.44633(13) 0.0221(5) Uani 1 1 d . U . . .
O4 O 0.5771(2) 0.7552(2) 0.19571(13) 0.0203(5) Uani 1 1 d . U . . .
O5 O 0.7528(3) 0.5349(2) 0.06577(16) 0.0369(6) Uani 1 1 d . U . . .
H1O H 1.016(5) 0.735(5) 0.504(3) 0.055 Uiso 1 1 d . U . . .
H8O H 0.715(5) 0.614(5) 0.476(3) 0.055 Uiso 1 1 d . 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 O1 1.427(4) . ?
C1 C9 1.523(4) . ?
C1 C2 1.531(4) . ?
C1 C8 1.531(4) . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(4) . ?
C4 C7 1.538(4) . ?
C4 H4 1.0000 . ?
C5 C10 1.319(5) . ?
C5 C6 1.509(4) . ?
C6 O4 1.398(4) . ?
C6 O2 1.428(4) . ?
C6 C11 1.534(4) . ?
C7 O2 1.443(3) . ?
C7 C8 1.530(4) . ?
C7 H7 1.0000 . ?
C8 O3 1.427(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 O5 1.198(4) . ?
C11 C12 1.490(5) . ?
C12 C13 1.525(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O4 1.467(4) . ?
C13 C15 1.507(5) . ?
C13 C14 1.511(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 H1O 0.81(5) . ?
O3 H8O 0.77(5) . ?

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 C1 C9 110.3(2) . . ?
O1 C1 C2 111.0(2) . . ?
C9 C1 C2 110.6(3) . . ?
O1 C1 C8 106.0(2) . . ?
C9 C1 C8 110.8(2) . . ?
C2 C1 C8 108.0(2) . . ?
C3 C2 C1 112.0(3) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 111.7(2) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C7 100.0(2) . . ?
C3 C4 C7 114.6(2) . . ?
C5 C4 H4 108.2 . . ?
C3 C4 H4 108.2 . . ?
C7 C4 H4 108.2 . . ?
C10 C5 C6 123.9(3) . . ?
C10 C5 C4 129.3(3) . . ?
C6 C5 C4 106.7(2) . . ?
O4 C6 O2 113.5(2) . . ?
O4 C6 C5 112.1(2) . . ?
O2 C6 C5 105.7(2) . . ?
O4 C6 C11 103.5(2) . . ?
O2 C6 C11 105.8(2) . . ?
C5 C6 C11 116.4(3) . . ?
O2 C7 C8 110.4(2) . . ?
O2 C7 C4 103.7(2) . . ?
C8 C7 C4 112.8(2) . . ?
O2 C7 H7 109.9 . . ?
C8 C7 H7 109.9 . . ?
C4 C7 H7 109.9 . . ?
O3 C8 C7 109.8(2) . . ?
O3 C8 C1 112.8(2) . . ?
C7 C8 C1 111.6(2) . . ?
O3 C8 H8 107.5 . . ?
C7 C8 H8 107.5 . . ?
C1 C8 H8 107.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 120.0 . . ?
C5 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
O5 C11 C12 127.7(3) . . ?
O5 C11 C6 124.7(3) . . ?
C12 C11 C6 107.4(3) . . ?
C11 C12 C13 105.7(3) . . ?
C11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 C15 109.6(3) . . ?
O4 C13 C14 106.1(3) . . ?
C15 C13 C14 111.7(3) . . ?
O4 C13 C12 103.4(3) . . ?
C15 C13 C12 113.1(4) . . ?
C14 C13 C12 112.3(3) . . ?
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 . . ?
C1 O1 H1O 108(4) . . ?
C6 O2 C7 108.9(2) . . ?
C8 O3 H8O 110(3) . . ?
C6 O4 C13 111.0(2) . . ?

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 C1 C2 C3 54.3(3) . . . . ?
C9 C1 C2 C3 177.1(2) . . . . ?
C8 C1 C2 C3 -61.5(3) . . . . ?
C1 C2 C3 C4 55.1(3) . . . . ?
C2 C3 C4 C5 70.6(3) . . . . ?
C2 C3 C4 C7 -46.1(4) . . . . ?
C3 C4 C5 C10 23.1(4) . . . . ?
C7 C4 C5 C10 147.5(3) . . . . ?
C3 C4 C5 C6 -153.9(2) . . . . ?
C7 C4 C5 C6 -29.4(3) . . . . ?
C10 C5 C6 O4 -42.6(4) . . . . ?
C4 C5 C6 O4 134.5(2) . . . . ?
C10 C5 C6 O2 -166.7(3) . . . . ?
C4 C5 C6 O2 10.4(3) . . . . ?
C10 C5 C6 C11 76.2(4) . . . . ?
C4 C5 C6 C11 -106.6(3) . . . . ?
C5 C4 C7 O2 38.2(3) . . . . ?
C3 C4 C7 O2 164.4(2) . . . . ?
C5 C4 C7 C8 -81.3(3) . . . . ?
C3 C4 C7 C8 44.9(3) . . . . ?
O2 C7 C8 O3 66.9(3) . . . . ?
C4 C7 C8 O3 -177.6(2) . . . . ?
O2 C7 C8 C1 -167.3(2) . . . . ?
C4 C7 C8 C1 -51.8(3) . . . . ?
O1 C1 C8 O3 64.4(3) . . . . ?
C9 C1 C8 O3 -55.3(3) . . . . ?
C2 C1 C8 O3 -176.5(2) . . . . ?
O1 C1 C8 C7 -59.7(3) . . . . ?
C9 C1 C8 C7 -179.4(2) . . . . ?
C2 C1 C8 C7 59.4(3) . . . . ?
O4 C6 C11 O5 157.4(3) . . . . ?
O2 C6 C11 O5 -83.1(4) . . . . ?
C5 C6 C11 O5 33.9(5) . . . . ?
O4 C6 C11 C12 -18.3(4) . . . . ?
O2 C6 C11 C12 101.2(4) . . . . ?
C5 C6 C11 C12 -141.8(4) . . . . ?
O5 C11 C12 C13 -174.7(4) . . . . ?
C6 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 O4 16.1(5) . . . . ?
C11 C12 C13 C15 -102.4(4) . . . . ?
C11 C12 C13 C14 130.1(4) . . . . ?
O4 C6 O2 C7 -108.2(3) . . . . ?
C5 C6 O2 C7 15.1(3) . . . . ?
C11 C6 O2 C7 139.1(2) . . . . ?
C8 C7 O2 C6 86.9(3) . . . . ?
C4 C7 O2 C6 -34.2(3) . . . . ?
O2 C6 O4 C13 -84.0(3) . . . . ?
C5 C6 O4 C13 156.4(2) . . . . ?
C11 C6 O4 C13 30.1(3) . . . . ?
C15 C13 O4 C6 91.0(3) . . . . ?
C14 C13 O4 C6 -148.2(3) . . . . ?
C12 C13 O4 C6 -29.9(4) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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