# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_rg070222_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2184015'
loop_
_audit_author_name
_audit_author_address
'Himangshu Sharma'
;IACS
India
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 N O3 S2 Si'
_chemical_formula_sum            'C26 H35 N O3 S2 Si'
_chemical_formula_weight         501.76
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   18.235(3)
_cell_length_b                   18.235(3)
_cell_length_c                   7.1321(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2053.9(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1368 before and 0.0905 after correction. The Ratio of minimum to maximum transmission is 0.8743. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22774
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.711
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4680
_reflns_number_total             5650
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+0.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C26A)
Uanis(C24B) = Uanis(C22A)
Uanis(C25A) = Uanis(C23B)
3. Others
 Sof(Si1)=Sof(C24A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C21A)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=1-FVAR(1)
 Sof(Si00)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C21B)=Sof(C22B)=Sof(H22G)=Sof(H22H)=Sof(H22I)=Sof(C24B)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C9(H9A,H9B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C5(H5), C2(H2), C1(H1), C16(H16), C4(H4), C19(H19), C3(H3), C17(H17)
4.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C22A(H22D,H22E,H22F), C21A(H21A,
 H21B,H21C), C25A(H25A,H25B,H25C), C22B(H22G,H22H,H22I), C23A(H23A,H23B,H23C),
 C24B(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C23B(H23D,H23E,H23F)
4.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
S001 S 0.45800(8) 0.43208(8) 0.02064(13) 0.0446(3) Uani 1 1 d . . . . .
S002 S 0.28823(8) 0.40100(9) 0.09442(17) 0.0581(4) Uani 1 1 d . . . . .
O003 O 0.34317(16) 0.63184(16) 0.5887(3) 0.0305(6) Uani 1 1 d . . . . .
H003 H 0.348166 0.659597 0.683165 0.046 Uiso 1 1 calc GR . . . .
O004 O 0.43665(18) 0.53661(19) 0.6183(4) 0.0394(7) Uani 1 1 d . . . . .
Si00 Si -0.0983(2) 0.12737(16) 0.9663(4) 0.0616(11) Uani 0.602(6) 1 d . . P A 1
N006 N 0.4250(2) 0.4829(2) 0.3286(4) 0.0293(7) Uani 1 1 d . . . . .
Si1 Si -0.1348(2) 0.12472(18) 0.8555(6) 0.0411(13) Uani 0.398(6) 1 d . . P A 2
C15 C 0.1352(2) 0.4330(2) 0.6902(6) 0.0334(9) Uani 1 1 d . . . . .
C20 C 0.1246(3) 0.4047(3) 0.8740(6) 0.0394(9) Uani 1 1 d . . . . .
H20 H 0.155355 0.442772 0.968770 0.047 Uiso 1 1 calc R . . . .
O00A O -0.0297(2) 0.1793(2) 0.8192(7) 0.0823(13) Uani 1 1 d . . . . .
C14 C 0.1973(2) 0.5236(3) 0.6405(6) 0.0337(9) Uani 1 1 d . . . . .
H14A H 0.193679 0.560351 0.733783 0.040 Uiso 1 1 calc R . . . .
H14B H 0.181384 0.536585 0.520567 0.040 Uiso 1 1 calc R . . . .
C6 C 0.5930(2) 0.4503(2) 0.5664(5) 0.0294(8) Uani 1 1 d . . . . .
C8 C 0.5115(2) 0.4963(2) 0.3584(5) 0.0287(8) Uani 1 1 d . . . . .
H8 H 0.546023 0.550634 0.422113 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6409(3) 0.4142(3) 0.5106(6) 0.0357(9) Uani 1 1 d . . . . .
H5 H 0.620869 0.373159 0.417050 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2894(2) 0.5430(2) 0.6288(5) 0.0282(8) Uani 1 1 d . . . . .
H13 H 0.305920 0.529539 0.748990 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3037(2) 0.4952(3) 0.4731(5) 0.0325(8) Uani 1 1 d . . . . .
H12A H 0.262142 0.435415 0.482892 0.039 Uiso 1 1 calc R . . . .
H12B H 0.295978 0.515273 0.352840 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3916(2) 0.5067(2) 0.4827(5) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.7022(3) 0.5364(3) 0.7881(6) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.722669 0.577524 0.881309 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3858(3) 0.4413(3) 0.1651(5) 0.0361(9) Uani 1 1 d . . . . .
C9 C 0.5481(3) 0.5005(3) 0.1653(5) 0.0373(9) Uani 1 1 d . . . . .
H9A H 0.588434 0.480498 0.169054 0.045 Uiso 1 1 calc R . . . .
H9B H 0.576421 0.558011 0.117730 0.045 Uiso 1 1 calc R . . . .
C1 C 0.6250(3) 0.5121(3) 0.7055(5) 0.0346(9) Uani 1 1 d . . . . .
H1 H 0.593992 0.537416 0.743119 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5079(2) 0.4250(2) 0.4802(5) 0.0285(8) Uani 1 1 d . . . . .
H7A H 0.466442 0.411095 0.579097 0.034 Uiso 1 1 calc R . . . .
H7B H 0.489729 0.374831 0.403781 0.034 Uiso 1 1 calc R . . . .
C16 C 0.0882(3) 0.3744(3) 0.5516(7) 0.0441(10) Uani 1 1 d . . . . .
H16 H 0.094259 0.391795 0.427236 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7191(3) 0.4394(3) 0.5949(6) 0.0409(10) Uani 1 1 d . . . . .
H4 H 0.750982 0.415013 0.557222 0.049 Uiso 1 1 calc R . . . .
C19 C 0.0691(3) 0.3208(3) 0.9194(7) 0.0501(12) Uani 1 1 d . . . . .
H19 H 0.062729 0.303199 1.043650 0.060 Uiso 1 1 calc R . . . .
C3 C 0.7492(3) 0.4999(3) 0.7333(6) 0.0430(10) Uani 1 1 d . . . . .
H3 H 0.801160 0.516277 0.789777 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0325(3) 0.2904(3) 0.5961(7) 0.0517(12) Uani 1 1 d . . . . .
H17 H 0.001169 0.252194 0.501906 0.062 Uiso 1 1 calc R . . . .
C18 C 0.0233(3) 0.2633(3) 0.7795(8) 0.0540(13) Uani 1 1 d . . . . .
C22 C -0.1715(9) 0.1911(7) 0.968(2) 0.088(4) Uani 0.602(6) 1 d . . P A 1
H22A H -0.149519 0.234664 1.061664 0.132 Uiso 0.602(6) 1 calc GR . P A 1
H22B H -0.229616 0.150936 0.995425 0.132 Uiso 0.602(6) 1 calc GR . P A 1
H22C H -0.167886 0.215927 0.847039 0.132 Uiso 0.602(6) 1 calc GR . P A 1
C24A C -0.1602(10) 0.0287(8) 0.995(3) 0.067(4) Uani 0.398(6) 1 d . . P A 2
C28 C -0.0437(15) 0.0961(14) 1.146(2) 0.154(8) Uani 0.602(6) 1 d . . P A 1
H28A H -0.050483 0.041958 1.113972 0.231 Uiso 0.602(6) 1 calc GR . P A 1
H28B H -0.068300 0.092686 1.267296 0.231 Uiso 0.602(6) 1 calc GR . P A 1
H28C H 0.015427 0.137680 1.149481 0.231 Uiso 0.602(6) 1 calc GR . P A 1
C21B C -0.1825(7) 0.0325(6) 0.845(2) 0.082(4) Uani 0.602(6) 1 d . . P A 1
C22A C -0.181(4) 0.095(3) 0.605(6) 0.149(9) Uani 0.398(6) 1 d . . P A 2
H22D H -0.151868 0.143079 0.524033 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H22E H -0.239907 0.076164 0.607011 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H22F H -0.172499 0.049732 0.558074 0.223 Uiso 0.398(6) 1 calc GR . P A 2
C21A C -0.1302(11) 0.1952(10) 1.083(2) 0.065(4) Uani 0.398(6) 1 d . . P A 2
H21A H -0.096857 0.189527 1.179644 0.097 Uiso 0.398(6) 1 calc GR . P A 2
H21B H -0.186566 0.175473 1.128117 0.097 Uiso 0.398(6) 1 calc GR . P A 2
H21C H -0.105030 0.253573 1.046825 0.097 Uiso 0.398(6) 1 calc GR . P A 2
C25A C -0.251(9) -0.027(9) 0.964(18) 0.132(10) Uani 0.398(6) 1 d . . P A 1
H25A H -0.227677 -0.035231 1.077745 0.197 Uiso 0.398(6) 1 calc GR . P A 1
H25B H -0.282553 -0.079884 0.899947 0.197 Uiso 0.398(6) 1 calc GR . P A 1
H25C H -0.287249 -0.004597 0.993782 0.197 Uiso 0.398(6) 1 calc GR . P A 1
C22B C -0.1476(10) -0.0190(8) 0.758(2) 0.115(6) Uani 0.602(6) 1 d . . P A 1
H22G H -0.100605 0.016600 0.678632 0.172 Uiso 0.602(6) 1 calc GR . P A 1
H22H H -0.190954 -0.064099 0.685141 0.172 Uiso 0.602(6) 1 calc GR . P A 1
H22I H -0.129047 -0.042438 0.855316 0.172 Uiso 0.602(6) 1 calc GR . P A 1
C23A C -0.1172(13) -0.0173(12) 0.919(4) 0.105(9) Uani 0.398(6) 1 d . . P A 2
H23A H -0.139475 -0.039505 0.797265 0.157 Uiso 0.398(6) 1 calc GR . P A 2
H23B H -0.127343 -0.062982 1.001928 0.157 Uiso 0.398(6) 1 calc GR . P A 2
H23C H -0.057375 0.021275 0.910057 0.157 Uiso 0.398(6) 1 calc GR . P A 2
C24B C -0.212(2) 0.071(2) 0.679(3) 0.149(9) Uani 0.602(6) 1 d . . P A 1
H24A H -0.232074 0.106067 0.731437 0.223 Uiso 0.602(6) 1 calc GR . P A 1
H24B H -0.255976 0.025870 0.608692 0.223 Uiso 0.602(6) 1 calc GR . P A 1
H24C H -0.164357 0.104536 0.598607 0.223 Uiso 0.602(6) 1 calc GR . P A 1
C26A C -0.128(2) 0.0575(18) 1.196(4) 0.149(9) Uani 0.398(6) 1 d . . P A 2
H26A H -0.068388 0.096913 1.193421 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H26B H -0.139045 0.009272 1.270536 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H26C H -0.157045 0.084416 1.249568 0.223 Uiso 0.398(6) 1 calc GR . P A 2
C23B C -0.257(5) -0.026(6) 1.006(11) 0.132(10) Uani 0.602(6) 1 d . . P A 2
H23D H -0.279063 0.001900 1.079997 0.197 Uiso 0.602(6) 1 calc GR . P A 2
H23E H -0.271495 -0.079737 1.061739 0.197 Uiso 0.602(6) 1 calc GR . P A 2
H23F H -0.279877 -0.035327 0.881381 0.197 Uiso 0.602(6) 1 calc GR . P A 2


_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
S001 C10 1.745(4) . ?
S001 C9 1.809(4) . ?
S002 C10 1.629(4) . ?
O003 H003 0.8200 . ?
O003 C13 1.442(4) . ?
O004 C11 1.208(4) . ?
Si00 O00A 1.542(5) . ?
Si00 C22 2.164(13) . ?
Si00 C28 1.879(15) . ?
Si00 C21B 1.856(13) . ?
N006 C8 1.484(5) . ?
N006 C11 1.426(5) . ?
N006 C10 1.380(5) . ?
Si1 O00A 1.681(5) . ?
Si1 C24A 1.861(14) . ?
Si1 C22A 1.93(4) . ?
Si1 C21A 2.043(15) . ?
C15 C20 1.386(6) . ?
C15 C14 1.506(6) . ?
C15 C16 1.392(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(6) . ?
O00A C18 1.372(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.534(5) . ?
C6 C5 1.390(5) . ?
C6 C1 1.392(5) . ?
C6 C7 1.511(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.516(5) . ?
C8 C7 1.538(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.397(6) . ?
C13 H13 0.9800 . ?
C13 C12 1.514(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.510(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.380(6) . ?
C2 C3 1.378(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 H1 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(7) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24A C23A 1.51(2) . ?
C24A C26A 1.53(3) . ?
C24A C23B 1.53(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21B C25A 1.45(10) . ?
C21B C22B 1.505(16) . ?
C21B C24B 1.60(3) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C22B H22G 0.9600 . ?
C22B H22H 0.9600 . ?
C22B H22I 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 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
C10 S001 C9 93.79(19) . . ?
C13 O003 H003 109.5 . . ?
O00A Si00 C22 101.7(4) . . ?
O00A Si00 C28 105.1(8) . . ?
O00A Si00 C21B 107.1(4) . . ?
C28 Si00 C22 136.2(8) . . ?
C21B Si00 C22 93.4(6) . . ?
C21B Si00 C28 110.6(9) . . ?
C11 N006 C8 114.9(3) . . ?
C10 N006 C8 115.3(3) . . ?
C10 N006 C11 129.4(3) . . ?
O00A Si1 C24A 108.2(6) . . ?
O00A Si1 C22A 103.2(17) . . ?
O00A Si1 C21A 94.2(6) . . ?
C24A Si1 C22A 111.1(17) . . ?
C24A Si1 C21A 94.5(8) . . ?
C22A Si1 C21A 142(2) . . ?
C20 C15 C14 121.3(4) . . ?
C20 C15 C16 117.9(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
C18 O00A Si00 136.7(4) . . ?
C18 O00A Si1 130.6(4) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C15 C14 C13 113.7(3) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 122.1(4) . . ?
C1 C6 C7 119.2(3) . . ?
N006 C8 H8 109.0 . . ?
N006 C8 C9 106.5(3) . . ?
N006 C8 C7 110.4(3) . . ?
C9 C8 H8 109.0 . . ?
C9 C8 C7 112.7(3) . . ?
C7 C8 H8 109.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
O003 C13 C14 108.8(3) . . ?
O003 C13 H13 109.5 . . ?
O003 C13 C12 106.6(3) . . ?
C14 C13 H13 109.5 . . ?
C12 C13 C14 113.0(3) . . ?
C12 C13 H13 109.5 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 C13 111.3(3) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
O004 C11 N006 117.1(3) . . ?
O004 C11 C12 122.3(3) . . ?
N006 C11 C12 120.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
S002 C10 S001 118.7(2) . . ?
N006 C10 S001 110.0(3) . . ?
N006 C10 S002 131.2(3) . . ?
S001 C9 H9A 110.8 . . ?
S001 C9 H9B 110.8 . . ?
C8 C9 S001 104.9(3) . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C7 C8 111.6(3) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
O00A C18 C19 121.2(5) . . ?
O00A C18 C17 119.2(5) . . ?
C17 C18 C19 119.5(4) . . ?
Si00 C22 H22A 109.5 . . ?
Si00 C22 H22B 109.5 . . ?
Si00 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23A C24A Si1 112.1(12) . . ?
C23A C24A C26A 108.2(19) . . ?
C23A C24A C23B 114(4) . . ?
C26A C24A Si1 107.8(13) . . ?
C23B C24A Si1 108(4) . . ?
C23B C24A C26A 107(3) . . ?
Si00 C28 H28A 109.5 . . ?
Si00 C28 H28B 109.5 . . ?
Si00 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25A C21B Si00 115(6) . . ?
C25A C21B C22B 104(6) . . ?
C25A C21B C24B 114(7) . . ?
C22B C21B Si00 111.3(9) . . ?
C22B C21B C24B 108.0(18) . . ?
C24B C21B Si00 103.7(13) . . ?
Si1 C22A H22D 109.5 . . ?
Si1 C22A H22E 109.5 . . ?
Si1 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si1 C21A H21A 109.5 . . ?
Si1 C21A H21B 109.5 . . ?
Si1 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C21B C25A H25A 109.5 . . ?
C21B C25A H25B 109.5 . . ?
C21B C25A H25C 109.4 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21B C22B H22G 109.5 . . ?
C21B C22B H22H 109.5 . . ?
C21B C22B H22I 109.5 . . ?
H22G C22B H22H 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A H23B 109.5 . . ?
C24A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C23B H23D 109.5 . . ?
C24A C23B H23E 109.5 . . ?
C24A C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_ocrg170321_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2184016'
loop_
_audit_author_name
_audit_author_address
'Himangshu Sharma'
;IACS
India
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 O4'
_chemical_formula_sum            'C28 H30 O4'
_chemical_formula_weight         430.52
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.6794(11)
_cell_length_b                   9.6794(11)
_cell_length_c                   49.548(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4642.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    105.33
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1289 before and 0.0798 after correction. The Ratio of minimum to maximum transmission is 0.7862. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            44343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      105.33
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3406
_reflns_number_total             4139
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+3.2109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C8(H8), C16(H16), C22(H22), C28(H28), C13(H13), C12(H12), C26(H26),
 C14(H14), C25(H25), C27(H27), C15(H15), C21(H21), C20(H20), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.5594(3) -0.1672(3) -0.33656(5) 0.0215(6) Uani 1 1 d . . . . .
O2 O -0.2923(3) -0.0060(3) -0.42767(5) 0.0270(6) Uani 1 1 d . . . . .
O3 O -0.2941(3) -0.2702(3) -0.47314(5) 0.0315(7) Uani 1 1 d . . . . .
O4 O -0.0993(3) -0.1488(3) -0.47480(5) 0.0391(8) Uani 1 1 d . . . . .
C1 C -0.1922(4) -0.2120(4) -0.46169(7) 0.0221(9) Uani 1 1 d . . . . .
C17 C -0.7536(4) -0.1654(4) -0.30694(7) 0.0202(8) Uani 1 1 d . . . . .
C11 C -0.6478(4) -0.3871(4) -0.32052(7) 0.0205(8) Uani 1 1 d . . . . .
C23 C -0.5156(4) -0.2131(4) -0.28935(7) 0.0207(8) Uani 1 1 d . . . . .
C6 C -0.2969(4) -0.1516(4) -0.38742(7) 0.0204(8) Uani 1 1 d . . . . .
C24 C -0.4063(4) -0.3026(4) -0.28412(8) 0.0256(9) Uani 1 1 d . . . . .
H24 H -0.398569 -0.386400 -0.293980 0.031 Uiso 1 1 calc R . . . .
C8 C -0.4095(4) -0.1961(4) -0.37433(7) 0.0217(9) Uani 1 1 d . . . . .
H8 H -0.488014 -0.216634 -0.385109 0.026 Uiso 1 1 calc R . . . .
C4 C -0.3005(4) -0.1461(4) -0.41811(7) 0.0204(8) Uani 1 1 d . . . . .
H4 H -0.388405 -0.188748 -0.424660 0.024 Uiso 1 1 calc R . . . .
C9 C -0.4250(4) -0.2170(4) -0.34455(7) 0.0218(9) Uani 1 1 d . . . . .
H9A H -0.416047 -0.316250 -0.340086 0.026 Uiso 1 1 calc R . . . .
H9B H -0.352021 -0.165647 -0.334782 0.026 Uiso 1 1 calc R . . . .
C2 C -0.1780(4) -0.2198(4) -0.43126(7) 0.0213(8) Uani 1 1 d . . . . .
H2 H -0.091175 -0.170992 -0.425880 0.026 Uiso 1 1 calc R . . . .
C16 C -0.6908(4) -0.4157(4) -0.34686(7) 0.0262(9) Uani 1 1 d . . . . .
H16 H -0.694645 -0.342736 -0.359664 0.031 Uiso 1 1 calc R . . . .
C22 C -0.8381(4) -0.2217(4) -0.28674(8) 0.0253(9) Uani 1 1 d . . . . .
H22 H -0.810815 -0.304468 -0.277916 0.030 Uiso 1 1 calc R . . . .
C28 C -0.5244(4) -0.0913(4) -0.27442(8) 0.0270(9) Uani 1 1 d . . . . .
H28 H -0.598842 -0.029373 -0.277529 0.032 Uiso 1 1 calc R . . . .
C13 C -0.6842(4) -0.6288(4) -0.30986(8) 0.0273(10) Uani 1 1 d . . . . .
H13 H -0.681830 -0.701965 -0.297101 0.033 Uiso 1 1 calc R . . . .
C12 C -0.6480(4) -0.4958(4) -0.30202(8) 0.0233(9) Uani 1 1 d . . . . .
H12 H -0.622960 -0.478612 -0.283791 0.028 Uiso 1 1 calc R . . . .
C10 C -0.6156(4) -0.2360(4) -0.31301(7) 0.0208(9) Uani 1 1 d . . . . .
C26 C -0.3169(4) -0.1482(4) -0.25006(8) 0.0297(10) Uani 1 1 d . . . . .
H26 H -0.249064 -0.125880 -0.236907 0.036 Uiso 1 1 calc R . . . .
C7 C -0.1644(4) -0.1050(5) -0.37447(7) 0.0279(10) Uani 1 1 d . . . . .
H7A H -0.175959 -0.102653 -0.354823 0.042 Uiso 1 1 calc GR . . . .
H7B H -0.140679 -0.012368 -0.380988 0.042 Uiso 1 1 calc GR . . . .
H7C H -0.090150 -0.169509 -0.379146 0.042 Uiso 1 1 calc GR . . . .
C14 C -0.7237(4) -0.6548(5) -0.33620(8) 0.0302(10) Uani 1 1 d . . . . .
H14 H -0.747913 -0.745821 -0.341575 0.036 Uiso 1 1 calc R . . . .
C3 C -0.1667(5) -0.3711(4) -0.42262(8) 0.0283(10) Uani 1 1 d . . . . .
H3A H -0.252216 -0.419727 -0.427297 0.042 Uiso 1 1 calc GR . . . .
H3B H -0.151923 -0.376040 -0.403079 0.042 Uiso 1 1 calc GR . . . .
H3C H -0.088699 -0.414502 -0.431962 0.042 Uiso 1 1 calc GR . . . .
C25 C -0.3081(5) -0.2703(5) -0.26454(8) 0.0308(10) Uani 1 1 d . . . . .
H25 H -0.234339 -0.332656 -0.261095 0.037 Uiso 1 1 calc R . . . .
C27 C -0.4255(4) -0.0594(5) -0.25500(8) 0.0306(10) Uani 1 1 d . . . . .
H27 H -0.432786 0.024185 -0.245067 0.037 Uiso 1 1 calc R . . . .
C15 C -0.7278(4) -0.5477(5) -0.35472(8) 0.0319(10) Uani 1 1 d . . . . .
H15 H -0.755955 -0.564903 -0.372773 0.038 Uiso 1 1 calc R . . . .
C21 C -0.9604(4) -0.1584(4) -0.27950(8) 0.0299(10) Uani 1 1 d . . . . .
H21 H -1.016491 -0.197461 -0.265732 0.036 Uiso 1 1 calc R . . . .
C20 C -1.0014(4) -0.0382(5) -0.29225(8) 0.0315(10) Uani 1 1 d . . . . .
H20 H -1.085770 0.005278 -0.287362 0.038 Uiso 1 1 calc R . . . .
C18 C -0.7946(4) -0.0447(4) -0.31935(8) 0.0296(10) Uani 1 1 d . . . . .
H18 H -0.737938 -0.004078 -0.332844 0.036 Uiso 1 1 calc R . . . .
C19 C -0.9192(5) 0.0180(5) -0.31211(9) 0.0380(11) Uani 1 1 d . . . . .
H19 H -0.947461 0.100328 -0.320976 0.046 Uiso 1 1 calc R . . . .
C5 C -0.4162(5) 0.0721(5) -0.42287(9) 0.0370(12) Uani 1 1 d . . . . .
H5A H -0.494338 0.026776 -0.431794 0.056 Uiso 1 1 calc GR . . . .
H5B H -0.405037 0.165654 -0.430118 0.056 Uiso 1 1 calc GR . . . .
H5C H -0.433677 0.077211 -0.403409 0.056 Uiso 1 1 calc GR . . . .


_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 C9 1.442(4) . ?
O1 C10 1.450(4) . ?
O2 C4 1.438(5) . ?
O2 C5 1.438(5) . ?
O3 C1 1.269(5) . ?
O4 C1 1.267(5) . ?
C1 C2 1.516(5) . ?
C17 C22 1.403(5) . ?
C17 C10 1.530(5) . ?
C17 C18 1.379(5) . ?
C11 C16 1.398(5) . ?
C11 C12 1.395(5) . ?
C11 C10 1.541(5) . ?
C23 C24 1.392(6) . ?
C23 C28 1.394(6) . ?
C23 C10 1.536(5) . ?
C6 C8 1.339(5) . ?
C6 C4 1.522(5) . ?
C6 C7 1.504(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.497(5) . ?
C4 H4 1.0000 . ?
C4 C2 1.529(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2 1.0000 . ?
C2 C3 1.530(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(6) . ?
C13 C14 1.383(6) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.385(6) . ?
C26 C27 1.379(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
C9 O1 C10 113.9(3) . . ?
C5 O2 C4 113.3(3) . . ?
O3 C1 C2 119.5(3) . . ?
O4 C1 O3 122.4(3) . . ?
O4 C1 C2 118.0(3) . . ?
C22 C17 C10 118.4(3) . . ?
C18 C17 C22 118.6(4) . . ?
C18 C17 C10 122.8(3) . . ?
C16 C11 C10 118.3(3) . . ?
C12 C11 C16 117.6(4) . . ?
C12 C11 C10 123.9(3) . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C10 122.1(3) . . ?
C28 C23 C10 119.3(4) . . ?
C8 C6 C4 118.5(3) . . ?
C8 C6 C7 125.7(3) . . ?
C7 C6 C4 115.8(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C6 C8 H8 116.5 . . ?
C6 C8 C9 127.1(4) . . ?
C9 C8 H8 116.5 . . ?
O2 C4 C6 111.1(3) . . ?
O2 C4 H4 109.2 . . ?
O2 C4 C2 104.9(3) . . ?
C6 C4 H4 109.2 . . ?
C6 C4 C2 113.1(3) . . ?
C2 C4 H4 109.2 . . ?
O1 C9 C8 108.4(3) . . ?
O1 C9 H9A 110.0 . . ?
O1 C9 H9B 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C1 C2 C4 109.3(3) . . ?
C1 C2 H2 108.5 . . ?
C1 C2 C3 109.4(3) . . ?
C4 C2 H2 108.5 . . ?
C4 C2 C3 112.5(3) . . ?
C3 C2 H2 108.5 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
O1 C10 C17 106.3(3) . . ?
O1 C10 C11 108.5(3) . . ?
O1 C10 C23 108.2(3) . . ?
C17 C10 C11 107.1(3) . . ?
C17 C10 C23 109.6(3) . . ?
C23 C10 C11 116.7(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
#

_vrf_PLAT430_mo_ocrg170321_0m_a  
;
PROBLEM:  Short Inter D...A Contact  O3       ..O3       .       2.68 Ang.  
                                                   y,x,-1-z  =      7_554 Check
O4       ..O4       .       2.59 Ang.  
                                                   y,x,-1-z  =      7_554 Check   
RESPONSE: We were unable to locate the H-atoms associated with the
carboxylate group of the molecule in the difference fourier map.
;


# end Validation Reply Form
