# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cu_SEN_199C_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc1zf5n7
_database_code_depnum_ccdc_archive 'CCDC 1829919'
loop_
_audit_author_name
_audit_author_address
'vsvsnswamy swamysaivarre'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2018-03-15 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H54 B N3 O2 Si3'
_chemical_formula_sum            'C27 H54 B N3 O2 Si3'
_chemical_formula_weight         547.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   11.4586(16)
_cell_length_b                   19.143(3)
_cell_length_c                   30.168(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6617.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      4.73
_cell_measurement_theta_max      67.63

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   0.666
_exptl_transmission_factor_max   0.785
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.516
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124812
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_full        62.499
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5261
_reflns_number_gt                4011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5261
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2820
_refine_ls_wR_factor_gt          0.2416
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_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
Si1 Si 0.39147(9) 0.50950(6) 0.37378(3) 0.0251(4) Uani 1 1 d . . . . .
Si2 Si 0.15770(10) 0.44800(6) 0.40102(3) 0.0288(4) Uani 1 1 d . . . . .
Si3 Si 0.19490(10) 0.60214(6) 0.40966(3) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.5553(2) 0.62644(15) 0.35256(9) 0.0334(7) Uani 1 1 d . . . . .
O1 O 0.5420(2) 0.61033(15) 0.42674(9) 0.0348(8) Uani 1 1 d . . . . .
N1 N 0.4662(3) 0.43062(17) 0.37903(10) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.2549(3) 0.51984(15) 0.39816(10) 0.0241(8) Uani 1 1 d . . . . .
N2 N 0.3951(3) 0.47891(17) 0.31943(10) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.4695(3) 0.3553(2) 0.30926(12) 0.0263(9) Uani 1 1 d . . . . .
C1 C 0.4862(4) 0.4267(2) 0.33044(12) 0.0281(9) Uani 1 1 d . . . . .
C12 C 0.3862(3) 0.5111(2) 0.27540(12) 0.0276(9) Uani 1 1 d . . . . .
C22 C 0.6347(4) 0.6794(2) 0.37109(13) 0.0314(10) Uani 1 1 d . . . . .
C7 C 0.3657(4) 0.3190(2) 0.31329(13) 0.0332(10) Uani 1 1 d . . . . .
H7 H 0.3049 0.3379 0.3298 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5546(4) 0.4037(2) 0.41085(13) 0.0347(11) Uani 1 1 d . . . . .
C14 C 0.5059(4) 0.5326(2) 0.25755(13) 0.0347(10) Uani 1 1 d . . . . .
H14A H 0.5459 0.5600 0.2794 0.052 Uiso 1 1 calc R U . . .
H14B H 0.4961 0.5598 0.2311 0.052 Uiso 1 1 calc R U . . .
H14C H 0.5508 0.4916 0.2510 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3283(4) 0.4607(2) 0.24227(13) 0.0338(10) Uani 1 1 d . . . . .
H13A H 0.3787 0.4215 0.2373 0.051 Uiso 1 1 calc R U . . .
H13B H 0.3148 0.4846 0.2148 0.051 Uiso 1 1 calc R U . . .
H13C H 0.2553 0.4448 0.2541 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2890(4) 0.6778(2) 0.39440(15) 0.0369(10) Uani 1 1 d . . . . .
H24A H 0.3530 0.6810 0.4149 0.055 Uiso 1 1 calc R U . . .
H24B H 0.2439 0.7200 0.3956 0.055 Uiso 1 1 calc R U . . .
H24C H 0.3187 0.6713 0.3649 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6388(4) 0.6597(2) 0.42154(14) 0.0333(10) Uani 1 1 d . . . . .
C23 C 0.0587(4) 0.6154(2) 0.37696(15) 0.0369(11) Uani 1 1 d . . . . .
H23A H 0.0772 0.6161 0.3459 0.055 Uiso 1 1 calc R U . . .
H23B H 0.0235 0.6590 0.3852 0.055 Uiso 1 1 calc R U . . .
H23C H 0.0053 0.5779 0.3829 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3110(4) 0.5765(2) 0.28056(13) 0.0340(10) Uani 1 1 d . . . . .
H15A H 0.2375 0.5640 0.2936 0.051 Uiso 1 1 calc R U . . .
H15B H 0.2981 0.5972 0.2520 0.051 Uiso 1 1 calc R U . . .
H15C H 0.3503 0.6094 0.2994 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3514(4) 0.2545(2) 0.29281(14) 0.0394(11) Uani 1 1 d . . . . .
H6 H 0.2816 0.2303 0.2959 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5474(4) 0.3235(2) 0.41385(14) 0.0413(12) Uani 1 1 d . . . . .
H9A H 0.4712 0.3101 0.4239 0.062 Uiso 1 1 calc R U . . .
H9B H 0.6051 0.3067 0.4344 0.062 Uiso 1 1 calc R U . . .
H9C H 0.5615 0.3036 0.3851 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5590(4) 0.3262(2) 0.28471(14) 0.0380(11) Uani 1 1 d . . . . .
H3 H 0.6294 0.3499 0.2819 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5237(4) 0.4352(2) 0.45604(13) 0.0384(11) Uani 1 1 d . . . . .
H11A H 0.5334 0.4850 0.4550 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5742 0.4160 0.4783 0.058 Uiso 1 1 calc R U . . .
H11C H 0.4441 0.4243 0.4632 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0924(4) 0.4298(2) 0.34574(13) 0.0382(11) Uani 1 1 d . . . . .
H28A H 0.0473 0.4694 0.3363 0.057 Uiso 1 1 calc R U . . .
H28B H 0.0427 0.3895 0.3477 0.057 Uiso 1 1 calc R U . . .
H28C H 0.1534 0.4211 0.3247 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5807(4) 0.7504(2) 0.36175(15) 0.0442(12) Uani 1 1 d . . . . .
H21A H 0.5722 0.7566 0.3303 0.066 Uiso 1 1 calc R U . . .
H21B H 0.6302 0.7865 0.3734 0.066 Uiso 1 1 calc R U . . .
H21C H 0.5054 0.7531 0.3756 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2250(4) 0.3680(2) 0.42326(14) 0.0392(11) Uani 1 1 d . . . . .
H26A H 0.2902 0.3550 0.4051 0.059 Uiso 1 1 calc R U . . .
H26B H 0.1686 0.3310 0.4233 0.059 Uiso 1 1 calc R U . . .
H26C H 0.2514 0.3764 0.4530 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6778(4) 0.4252(3) 0.39766(16) 0.0446(12) Uani 1 1 d . . . . .
H10A H 0.6990 0.4023 0.3705 0.067 Uiso 1 1 calc R U . . .
H10B H 0.7314 0.4121 0.4206 0.067 Uiso 1 1 calc R U . . .
H10C H 0.6806 0.4749 0.3935 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7495(4) 0.6722(3) 0.34643(14) 0.0478(13) Uani 1 1 d . . . . .
H20A H 0.7764 0.6248 0.3484 0.072 Uiso 1 1 calc R U . . .
H20B H 0.8065 0.7027 0.3594 0.072 Uiso 1 1 calc R U . . .
H20C H 0.7384 0.6844 0.3159 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6167(4) 0.7201(2) 0.45315(14) 0.0441(12) Uani 1 1 d . . . . .
H19A H 0.5430 0.7413 0.4463 0.066 Uiso 1 1 calc R U . . .
H19B H 0.6778 0.7541 0.4500 0.066 Uiso 1 1 calc R U . . .
H19C H 0.6155 0.7031 0.4831 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4408(5) 0.2265(3) 0.26797(14) 0.0456(13) Uani 1 1 d . . . . .
H5 H 0.4306 0.1838 0.2538 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1663(4) 0.6142(3) 0.47009(14) 0.0447(12) Uani 1 1 d . . . . .
H25A H 0.1173 0.5771 0.4806 0.067 Uiso 1 1 calc R U . . .
H25B H 0.1280 0.6582 0.4748 0.067 Uiso 1 1 calc R U . . .
H25C H 0.2389 0.6136 0.4860 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7487(4) 0.6211(3) 0.43564(15) 0.0472(12) Uani 1 1 d . . . . .
H18A H 0.7386 0.6032 0.4651 0.071 Uiso 1 1 calc R U . . .
H18B H 0.8138 0.6527 0.4352 0.071 Uiso 1 1 calc R U . . .
H18C H 0.7632 0.5832 0.4156 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0356(4) 0.4631(3) 0.44083(15) 0.0423(12) Uani 1 1 d . . . . .
H27A H 0.0666 0.4686 0.4702 0.063 Uiso 1 1 calc R U . . .
H27B H -0.0165 0.4238 0.4402 0.063 Uiso 1 1 calc R U . . .
H27C H -0.0061 0.5046 0.4325 0.063 Uiso 1 1 calc R U . . .
B1 B 0.5015(4) 0.5904(3) 0.38610(15) 0.0288(11) Uani 1 1 d . . . . .
C4 C 0.5449(4) 0.2615(3) 0.26413(15) 0.0474(13) Uani 1 1 d . . . . .
H4 H 0.6058 0.2422 0.2479 0.057 Uiso 1 1 calc R U . . .
H1 H 0.566(4) 0.444(2) 0.3230(15) 0.040(12) Uiso 1 1 d . . . . .


_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
Si1 N3 1.740(3) . ?
Si1 N2 1.742(3) . ?
Si1 N1 1.743(3) . ?
Si1 B1 2.032(5) . ?
Si1 C1 2.323(4) . ?
Si2 N3 1.772(3) . ?
Si2 C26 1.841(5) . ?
Si2 C28 1.861(4) . ?
Si2 C27 1.866(4) . ?
Si3 N3 1.754(3) . ?
Si3 C24 1.863(4) . ?
Si3 C23 1.863(4) . ?
Si3 C25 1.867(4) . ?
O2 B1 1.370(5) . ?
O2 C22 1.473(5) . ?
O1 B1 1.365(5) . ?
O1 C17 1.466(5) . ?
N1 C1 1.485(5) . ?
N1 C8 1.488(5) . ?
N2 C12 1.468(5) . ?
N2 C1 1.482(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.383(5) . ?
C2 C1 1.520(5) . ?
C1 H1 1.00(4) . ?
C12 C15 1.527(5) . ?
C12 C14 1.530(6) . ?
C12 C13 1.539(5) . ?
C22 C20 1.518(6) . ?
C22 C21 1.521(6) . ?
C22 C17 1.569(6) . ?
C7 C6 1.390(6) . ?
C7 H7 0.9300 . ?
C8 C10 1.523(6) . ?
C8 C11 1.532(6) . ?
C8 C9 1.542(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C17 C18 1.520(6) . ?
C17 C19 1.520(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 C5 1.378(6) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 C4 1.374(7) . ?
C5 H5 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 H4 0.9300 . ?

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
N3 Si1 N2 117.24(16) . . ?
N3 Si1 N1 120.11(16) . . ?
N2 Si1 N1 77.44(15) . . ?
N3 Si1 B1 113.20(17) . . ?
N2 Si1 B1 114.44(18) . . ?
N1 Si1 B1 109.84(18) . . ?
N3 Si1 C1 137.34(15) . . ?
N2 Si1 C1 39.62(14) . . ?
N1 Si1 C1 39.72(14) . . ?
B1 Si1 C1 109.46(17) . . ?
N3 Si2 C26 113.56(19) . . ?
N3 Si2 C28 110.76(17) . . ?
C26 Si2 C28 109.8(2) . . ?
N3 Si2 C27 112.50(19) . . ?
C26 Si2 C27 102.0(2) . . ?
C28 Si2 C27 107.7(2) . . ?
N3 Si3 C24 114.97(18) . . ?
N3 Si3 C23 110.24(18) . . ?
C24 Si3 C23 104.4(2) . . ?
N3 Si3 C25 111.92(19) . . ?
C24 Si3 C25 104.3(2) . . ?
C23 Si3 C25 110.7(2) . . ?
B1 O2 C22 110.1(3) . . ?
B1 O1 C17 109.9(3) . . ?
C1 N1 C8 120.9(3) . . ?
C1 N1 Si1 91.7(2) . . ?
C8 N1 Si1 133.9(3) . . ?
Si1 N3 Si3 122.58(18) . . ?
Si1 N3 Si2 119.84(17) . . ?
Si3 N3 Si2 116.17(19) . . ?
C12 N2 C1 122.3(3) . . ?
C12 N2 Si1 135.2(3) . . ?
C1 N2 Si1 91.9(2) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 121.6(4) . . ?
C3 C2 C1 119.7(4) . . ?
N2 C1 N1 94.5(3) . . ?
N2 C1 C2 115.0(3) . . ?
N1 C1 C2 116.1(3) . . ?
N2 C1 Si1 48.52(17) . . ?
N1 C1 Si1 48.57(17) . . ?
C2 C1 Si1 142.3(3) . . ?
N2 C1 H1 112(3) . . ?
N1 C1 H1 110(3) . . ?
C2 C1 H1 109(3) . . ?
Si1 C1 H1 109(3) . . ?
N2 C12 C15 106.9(3) . . ?
N2 C12 C14 111.7(3) . . ?
C15 C12 C14 108.7(3) . . ?
N2 C12 C13 110.7(3) . . ?
C15 C12 C13 109.7(3) . . ?
C14 C12 C13 109.1(3) . . ?
O2 C22 C20 106.7(3) . . ?
O2 C22 C21 107.1(3) . . ?
C20 C22 C21 110.1(4) . . ?
O2 C22 C17 102.8(3) . . ?
C20 C22 C17 115.3(4) . . ?
C21 C22 C17 114.0(3) . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C10 111.7(3) . . ?
N1 C8 C11 106.3(3) . . ?
C10 C8 C11 109.9(4) . . ?
N1 C8 C9 110.3(4) . . ?
C10 C8 C9 109.5(4) . . ?
C11 C8 C9 109.1(3) . . ?
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 . . ?
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 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C17 C18 106.5(4) . . ?
O1 C17 C19 107.3(3) . . ?
C18 C17 C19 109.4(4) . . ?
O1 C17 C22 103.7(3) . . ?
C18 C17 C22 114.4(4) . . ?
C19 C17 C22 114.9(4) . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 B1 O2 111.7(4) . . ?
O1 B1 Si1 126.0(3) . . ?
O2 B1 Si1 121.8(3) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_senring_a
_database_code_depnum_ccdc_archive 'CCDC 1888644'
loop_
_audit_author_name
_audit_author_address
'S V S N SWAMY VARRE'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 F N3 O Si3'
_chemical_formula_sum            'C28 H46 F N3 O Si3'
_chemical_formula_weight         543.95

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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5445(3)
_cell_length_b                   16.4615(4)
_cell_length_c                   17.4112(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.5040(10)
_cell_angle_gamma                90
_cell_volume                     3172.50(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    217(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   0.934
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      217(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28441
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5477
_reflns_number_gt                4667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0383P)²+2.5149P] 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_number_reflns         5477
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Si1 Si 0.59536(4) 0.41762(3) 0.30045(3) 0.01322(13) Uani 1 1 d . . . . .
Si2 Si 0.37717(5) 0.37122(3) 0.35366(3) 0.01872(14) Uani 1 1 d . . . . .
Si3 Si 0.79528(5) 0.32452(3) 0.42671(3) 0.01950(14) Uani 1 1 d . . . . .
F1 F 0.95888(10) 0.82954(7) 0.38109(7) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.68327(11) 0.49601(8) 0.33966(7) 0.0149(3) Uani 1 1 d . . . . .
N1 N 0.63858(13) 0.41948(9) 0.21149(9) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.44519(13) 0.43246(10) 0.29431(9) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.65138(15) 0.33725(11) 0.36090(10) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.72327(15) 0.48327(11) 0.21765(10) 0.0123(4) Uani 1 1 d . . . . .
C10 C 0.77152(16) 0.51006(11) 0.15094(10) 0.0129(4) Uani 1 1 d . . . . .
C30 C 0.37868(15) 0.50749(11) 0.25202(11) 0.0125(4) Uani 1 1 d . . . . .
C2 C 0.74557(15) 0.52571(11) 0.28713(11) 0.0140(4) Uani 1 1 d . . . . .
C4 C 0.80899(15) 0.60256(11) 0.31299(11) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.91144(17) 0.75362(11) 0.36015(11) 0.0184(4) Uani 1 1 d . . . . .
C15 C 0.88343(16) 0.48370(11) 0.14465(11) 0.0152(4) Uani 1 1 d . . . . .
H15 H 0.9267 0.4439 0.1800 0.018 Uiso 1 1 calc R U . . .
C9 C 0.78246(17) 0.64618(12) 0.37495(11) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.7290 0.6237 0.4010 0.023 Uiso 1 1 calc R U . . .
C5 C 0.89375(16) 0.63670(12) 0.27816(11) 0.0178(4) Uani 1 1 d . . . . .
H5 H 0.9166 0.6076 0.2383 0.021 Uiso 1 1 calc R U . . .
C11 C 0.70857(16) 0.56857(11) 0.09752(11) 0.0157(4) Uani 1 1 d . . . . .
H11 H 0.6326 0.5862 0.1006 0.019 Uiso 1 1 calc R U . . .
C12 C 0.75664(17) 0.60117(12) 0.03966(11) 0.0197(4) Uani 1 1 d . . . . .
H12 H 0.7134 0.6409 0.0041 0.024 Uiso 1 1 calc R U . . .
C6 C 0.94420(16) 0.71221(12) 0.30135(11) 0.0186(4) Uani 1 1 d . . . . .
H6 H 1.0000 0.7347 0.2772 0.022 Uiso 1 1 calc R U . . .
C18 C 0.57668(18) 0.38845(12) 0.06344(11) 0.0216(4) Uani 1 1 d . . . . .
H18A H 0.5134 0.4284 0.0591 0.032 Uiso 1 1 calc R U . . .
H18B H 0.5465 0.3446 0.0258 0.032 Uiso 1 1 calc R U . . .
H18C H 0.6452 0.4139 0.0513 0.032 Uiso 1 1 calc R U . . .
C16 C 0.61618(16) 0.35427(12) 0.14914(11) 0.0159(4) Uani 1 1 d . . . . .
C14 C 0.93109(17) 0.51605(12) 0.08646(12) 0.0196(4) Uani 1 1 d . . . . .
H14 H 1.0062 0.4977 0.0824 0.024 Uiso 1 1 calc R U . . .
C19 C 0.72830(17) 0.30079(12) 0.16075(12) 0.0217(4) Uani 1 1 d . . . . .
H19A H 0.7948 0.3335 0.1542 0.033 Uiso 1 1 calc R U . . .
H19B H 0.7111 0.2575 0.1213 0.033 Uiso 1 1 calc R U . . .
H19C H 0.7501 0.2775 0.2141 0.033 Uiso 1 1 calc R U . . .
C13 C 0.86861(17) 0.57519(13) 0.03431(12) 0.0219(5) Uani 1 1 d . . . . .
H13 H 0.9017 0.5976 -0.0044 0.026 Uiso 1 1 calc R U . . .
C17 C 0.51277(18) 0.30141(12) 0.15982(12) 0.0221(4) Uani 1 1 d . . . . .
H17A H 0.5359 0.2775 0.2129 0.033 Uiso 1 1 calc R U . . .
H17B H 0.4956 0.2586 0.1199 0.033 Uiso 1 1 calc R U . . .
H17C H 0.4413 0.3346 0.1535 0.033 Uiso 1 1 calc R U . . .
C8 C 0.83320(18) 0.72188(12) 0.39885(12) 0.0227(5) Uani 1 1 d . . . . .
H8 H 0.8145 0.7506 0.4404 0.027 Uiso 1 1 calc R U . . .
C22 C 0.8142(2) 0.38664(14) 0.51850(12) 0.0289(5) Uani 1 1 d . . . . .
H22A H 0.8000 0.4434 0.5038 0.043 Uiso 1 1 calc R U . . .
H22B H 0.8957 0.3801 0.5534 0.043 Uiso 1 1 calc R U . . .
H22C H 0.7567 0.3689 0.5463 0.043 Uiso 1 1 calc R U . . .
C32 C 0.38282(19) 0.26062(13) 0.32981(14) 0.0282(5) Uani 1 1 d . . . . .
H32A H 0.3693 0.2539 0.2726 0.042 Uiso 1 1 calc R U . . .
H32B H 0.3207 0.2318 0.3464 0.042 Uiso 1 1 calc R U . . .
H32C H 0.4615 0.2388 0.3581 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8078(2) 0.21400(13) 0.45026(14) 0.0309(5) Uani 1 1 d . . . . .
H23A H 0.7403 0.1973 0.4694 0.046 Uiso 1 1 calc R U . . .
H23B H 0.8829 0.2035 0.4913 0.046 Uiso 1 1 calc R U . . .
H23C H 0.8066 0.1836 0.4023 0.046 Uiso 1 1 calc R U . . .
C25 C 0.21149(18) 0.38621(14) 0.33966(15) 0.0317(5) Uani 1 1 d . . . . .
H25A H 0.1958 0.4430 0.3475 0.048 Uiso 1 1 calc R U . . .
H25B H 0.1862 0.3534 0.3783 0.048 Uiso 1 1 calc R U . . .
H25C H 0.1667 0.3699 0.2859 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4483(2) 0.38788(15) 0.46304(13) 0.0330(5) Uani 1 1 d . . . . .
H26A H 0.5355 0.3847 0.4746 0.049 Uiso 1 1 calc R U . . .
H26B H 0.4206 0.3465 0.4933 0.049 Uiso 1 1 calc R U . . .
H26C H 0.4259 0.4411 0.4780 0.049 Uiso 1 1 calc R U . . .
C21 C 0.91554(18) 0.35427(16) 0.38069(14) 0.0337(6) Uani 1 1 d . . . . .
H21A H 0.9106 0.3203 0.3343 0.051 Uiso 1 1 calc R U . . .
H21B H 0.9940 0.3473 0.4194 0.051 Uiso 1 1 calc R U . . .
H21C H 0.9049 0.4107 0.3642 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2621(2) 0.48290(14) 0.18872(14) 0.0350(6) Uani 1 1 d . . . . .
H27A H 0.2810 0.4447 0.1516 0.053 Uiso 1 1 calc R U . . .
H27B H 0.2243 0.5308 0.1598 0.053 Uiso 1 1 calc R U . . .
H27C H 0.2074 0.4576 0.2147 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3539(2) 0.56543(14) 0.31446(14) 0.0340(5) Uani 1 1 d . . . . .
H29A H 0.3075 0.5374 0.3448 0.051 Uiso 1 1 calc R U . . .
H29B H 0.3085 0.6120 0.2876 0.051 Uiso 1 1 calc R U . . .
H29C H 0.4299 0.5836 0.3505 0.051 Uiso 1 1 calc R U . . .
C28 C 0.45232(19) 0.55652(14) 0.20683(15) 0.0339(6) Uani 1 1 d . . . . .
H28A H 0.5276 0.5741 0.2442 0.051 Uiso 1 1 calc R U . . .
H28B H 0.4062 0.6037 0.1821 0.051 Uiso 1 1 calc R U . . .
H28C H 0.4695 0.5227 0.1658 0.051 Uiso 1 1 calc R U . . .
H1 H 0.612(2) 0.2999(15) 0.3591(14) 0.028(7) Uiso 1 1 d . . . . .


_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
Si1 O1 1.6635(13) . ?
Si1 N2 1.6999(17) . ?
Si1 N3 1.7237(15) . ?
Si1 N1 1.7573(15) . ?
Si2 N3 1.7780(16) . ?
Si2 C26 1.868(2) . ?
Si2 C32 1.873(2) . ?
Si2 C25 1.875(2) . ?
Si3 N2 1.7421(17) . ?
Si3 C21 1.855(2) . ?
Si3 C22 1.857(2) . ?
Si3 C23 1.861(2) . ?
F1 C7 1.372(2) . ?
O1 C2 1.402(2) . ?
N1 C1 1.418(2) . ?
N1 C16 1.496(2) . ?
N3 C30 1.528(2) . ?
N2 H1 0.76(2) . ?
C1 C2 1.357(3) . ?
C1 C10 1.490(2) . ?
C10 C11 1.392(3) . ?
C10 C15 1.396(2) . ?
C30 C27 1.532(3) . ?
C30 C29 1.533(3) . ?
C30 C28 1.540(3) . ?
C2 C4 1.467(3) . ?
C4 C9 1.400(3) . ?
C4 C5 1.407(3) . ?
C7 C6 1.370(3) . ?
C7 C8 1.374(3) . ?
C15 C14 1.389(3) . ?
C15 H15 0.9400 . ?
C9 C8 1.389(3) . ?
C9 H9 0.9400 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9400 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9400 . ?
C6 H6 0.9400 . ?
C18 C16 1.538(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C16 C19 1.531(3) . ?
C16 C17 1.531(3) . ?
C14 C13 1.386(3) . ?
C14 H14 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C13 H13 0.9400 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C8 H8 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 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
O1 Si1 N2 105.62(8) . . ?
O1 Si1 N3 113.65(7) . . ?
N2 Si1 N3 110.35(8) . . ?
O1 Si1 N1 93.16(7) . . ?
N2 Si1 N1 113.95(8) . . ?
N3 Si1 N1 118.37(7) . . ?
N3 Si2 C26 111.74(9) . . ?
N3 Si2 C32 111.93(9) . . ?
C26 Si2 C32 109.63(11) . . ?
N3 Si2 C25 116.91(9) . . ?
C26 Si2 C25 104.50(10) . . ?
C32 Si2 C25 101.40(10) . . ?
N2 Si3 C21 112.02(9) . . ?
N2 Si3 C22 110.89(9) . . ?
C21 Si3 C22 107.88(11) . . ?
N2 Si3 C23 105.19(10) . . ?
C21 Si3 C23 109.42(11) . . ?
C22 Si3 C23 111.46(10) . . ?
C2 O1 Si1 111.66(11) . . ?
C1 N1 C16 124.02(14) . . ?
C1 N1 Si1 107.98(11) . . ?
C16 N1 Si1 126.38(12) . . ?
C30 N3 Si1 120.20(11) . . ?
C30 N3 Si2 119.59(11) . . ?
Si1 N3 Si2 119.08(9) . . ?
Si1 N2 Si3 128.67(11) . . ?
Si1 N2 H1 119.3(18) . . ?
Si3 N2 H1 112.0(18) . . ?
C2 C1 N1 113.63(15) . . ?
C2 C1 C10 121.61(16) . . ?
N1 C1 C10 124.24(15) . . ?
C11 C10 C15 118.80(16) . . ?
C11 C10 C1 119.07(16) . . ?
C15 C10 C1 121.88(16) . . ?
N3 C30 C27 110.57(15) . . ?
N3 C30 C29 109.30(15) . . ?
C27 C30 C29 111.82(17) . . ?
N3 C30 C28 113.26(14) . . ?
C27 C30 C28 105.68(17) . . ?
C29 C30 C28 106.12(17) . . ?
C1 C2 O1 113.54(16) . . ?
C1 C2 C4 132.02(16) . . ?
O1 C2 C4 113.85(15) . . ?
C9 C4 C5 117.29(17) . . ?
C9 C4 C2 118.64(16) . . ?
C5 C4 C2 124.05(16) . . ?
C6 C7 F1 118.56(17) . . ?
C6 C7 C8 122.46(18) . . ?
F1 C7 C8 118.98(17) . . ?
C14 C15 C10 120.34(17) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C8 C9 C4 121.65(17) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
C6 C5 C4 121.33(18) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C12 C11 C10 120.79(17) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.04(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C7 C6 C5 118.86(17) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
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 . . ?
N1 C16 C19 110.58(15) . . ?
N1 C16 C17 107.44(14) . . ?
C19 C16 C17 108.45(16) . . ?
N1 C16 C18 112.59(15) . . ?
C19 C16 C18 110.19(15) . . ?
C17 C16 C18 107.42(15) . . ?
C13 C14 C15 120.45(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
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 . . ?
C14 C13 C12 119.56(18) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
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 . . ?
C7 C8 C9 118.29(18) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.048
_vrf_PLAT230_senring_a           
;
PROBLEM:Hirshfeld Test Diff for    C29      --C30      .        7.3 s.u.  
RESPONSE: C29, C30 atoms are disordered.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_SEN_127_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1888645'
loop_
_audit_author_name
_audit_author_address
'S V S N SWAMY VARRE'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H47 N3 O Si3'
_chemical_formula_sum            'C28 H47 N3 O Si3'
_chemical_formula_weight         525.95

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8132(14)
_cell_length_b                   10.9099(13)
_cell_length_c                   13.5038(17)
_cell_angle_alpha                80.743(3)
_cell_angle_beta                 78.036(3)
_cell_angle_gamma                79.717(3)
_cell_volume                     1520.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.34

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54149
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5343
_reflns_number_gt                3489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0193P)²+2.0271P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5343
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Si1 Si 0.30252(8) 0.28520(8) 0.23184(6) 0.0168(2) Uani 1 1 d . . . . .
Si2 Si 0.13695(9) 0.22197(8) 0.10055(7) 0.0258(2) Uani 1 1 d . . . . .
Si3 Si 0.18749(9) 0.56196(8) 0.24616(7) 0.0227(2) Uani 1 1 d . . . . .
O1 O 0.25901(18) 0.27562(17) 0.35708(14) 0.0183(5) Uani 1 1 d . . . . .
N3 N 0.2366(2) 0.4301(2) 0.18439(18) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.2264 0.4389 0.1220 0.024 Uiso 1 1 calc R U . . .
N1 N 0.4642(2) 0.2742(2) 0.23676(17) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.2514(2) 0.1734(2) 0.18075(17) 0.0189(6) Uani 1 1 d . . . . .
C25 C 0.2776(3) 0.0348(2) 0.2257(2) 0.0150(7) Uani 1 1 d . . . . .
C9 C 0.3287(3) 0.2482(3) 0.5170(2) 0.0194(7) Uani 1 1 d . . . . .
C1 C 0.4752(3) 0.2700(3) 0.3402(2) 0.0172(7) Uani 1 1 d . . . . .
C2 C 0.3626(3) 0.2690(3) 0.4053(2) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.5977(3) 0.2643(3) 0.3757(2) 0.0202(7) Uani 1 1 d . . . . .
C15 C 0.5717(3) 0.2810(3) 0.1482(2) 0.0216(7) Uani 1 1 d . . . . .
C8 C 0.6681(3) 0.1511(3) 0.4057(2) 0.0259(8) Uani 1 1 d . . . . .
H8 H 0.6411 0.0765 0.4007 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2170(3) 0.1991(3) 0.5604(2) 0.0280(8) Uani 1 1 d . . . . .
H14 H 0.1647 0.1840 0.5184 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6390(3) 0.3745(3) 0.3869(2) 0.0263(8) Uani 1 1 d . . . . .
H4 H 0.5921 0.4517 0.3681 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1256(3) 0.6866(3) 0.1515(2) 0.0282(8) Uani 1 1 d . . . . .
H21A H 0.1911 0.6973 0.0921 0.042 Uiso 1 1 calc R U . . .
H21B H 0.1004 0.7640 0.1806 0.042 Uiso 1 1 calc R U . . .
H21C H 0.0530 0.6635 0.1324 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4013(3) 0.2741(3) 0.5828(2) 0.0309(8) Uani 1 1 d . . . . .
H10 H 0.4757 0.3089 0.5562 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7482(3) 0.3706(4) 0.4254(2) 0.0354(9) Uani 1 1 d . . . . .
H5 H 0.7743 0.4448 0.4330 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7787(3) 0.1475(4) 0.4432(2) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.8261 0.0705 0.4623 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6295(3) 0.4007(3) 0.1377(2) 0.0318(8) Uani 1 1 d . . . . .
H17A H 0.5629 0.4719 0.1380 0.048 Uiso 1 1 calc R U . . .
H17B H 0.6898 0.4083 0.0748 0.048 Uiso 1 1 calc R U . . .
H17C H 0.6724 0.3975 0.1939 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3640(3) 0.2487(3) 0.6870(2) 0.0356(9) Uani 1 1 d . . . . .
H11 H 0.4136 0.2668 0.7298 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3237(3) 0.6056(3) 0.2881(3) 0.0338(9) Uani 1 1 d . . . . .
H20A H 0.3577 0.5376 0.3341 0.051 Uiso 1 1 calc R U . . .
H20B H 0.2954 0.6792 0.3221 0.051 Uiso 1 1 calc R U . . .
H20C H 0.3889 0.6228 0.2297 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1822(3) 0.1723(3) 0.6648(2) 0.0356(9) Uani 1 1 d . . . . .
H13 H 0.1083 0.1369 0.6921 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2550(4) 0.1972(3) 0.7287(3) 0.0384(9) Uani 1 1 d . . . . .
H12 H 0.2311 0.1795 0.7991 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6741(3) 0.1660(3) 0.1530(2) 0.0316(8) Uani 1 1 d . . . . .
H16A H 0.7121 0.1622 0.2119 0.047 Uiso 1 1 calc R U . . .
H16B H 0.7387 0.1716 0.0925 0.047 Uiso 1 1 calc R U . . .
H16C H 0.6362 0.0917 0.1577 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1507(3) -0.0062(3) 0.2843(2) 0.0333(9) Uani 1 1 d . . . . .
H26A H 0.1659 -0.0923 0.3138 0.050 Uiso 1 1 calc R U . . .
H26B H 0.0920 0.0026 0.2382 0.050 Uiso 1 1 calc R U . . .
H26C H 0.1148 0.0456 0.3374 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8186(3) 0.2568(4) 0.4524(3) 0.0395(10) Uani 1 1 d . . . . .
H6 H 0.8934 0.2539 0.4770 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3684(3) 0.0105(3) 0.3011(3) 0.0335(9) Uani 1 1 d . . . . .
H27A H 0.4488 0.0362 0.2677 0.050 Uiso 1 1 calc R U . . .
H27B H 0.3816 -0.0776 0.3258 0.050 Uiso 1 1 calc R U . . .
H27C H 0.3324 0.0573 0.3573 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5173(3) 0.2850(3) 0.0520(2) 0.0358(9) Uani 1 1 d . . . . .
H18A H 0.4767 0.2123 0.0572 0.054 Uiso 1 1 calc R U . . .
H18B H 0.5853 0.2858 -0.0064 0.054 Uiso 1 1 calc R U . . .
H18C H 0.4558 0.3595 0.0446 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0598(3) 0.5371(3) 0.3574(3) 0.0399(9) Uani 1 1 d . . . . .
H19A H -0.0124 0.5169 0.3356 0.060 Uiso 1 1 calc R U . . .
H19B H 0.0347 0.6122 0.3897 0.060 Uiso 1 1 calc R U . . .
H19C H 0.0906 0.4691 0.4051 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3404(4) -0.0453(3) 0.1395(3) 0.0404(9) Uani 1 1 d . . . . .
H28A H 0.4179 -0.0154 0.1037 0.061 Uiso 1 1 calc R U . . .
H28B H 0.2828 -0.0390 0.0929 0.061 Uiso 1 1 calc R U . . .
H28C H 0.3596 -0.1314 0.1681 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1949(4) 0.3307(3) -0.0141(2) 0.0450(10) Uani 1 1 d . . . . .
H24A H 0.1822 0.4145 0.0035 0.068 Uiso 1 1 calc R U . . .
H24B H 0.1482 0.3291 -0.0669 0.068 Uiso 1 1 calc R U . . .
H24C H 0.2843 0.3045 -0.0379 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0938(4) 0.0969(3) 0.0402(3) 0.0456(10) Uani 1 1 d . . . . .
H23A H 0.1669 0.0632 -0.0065 0.068 Uiso 1 1 calc R U . . .
H23B H 0.0255 0.1322 0.0039 0.068 Uiso 1 1 calc R U . . .
H23C H 0.0667 0.0311 0.0922 0.068 Uiso 1 1 calc R U . . .
C22 C -0.0155(3) 0.2970(4) 0.1702(3) 0.0468(10) Uani 1 1 d . . . . .
H22A H -0.0526 0.2362 0.2223 0.070 Uiso 1 1 calc R U . . .
H22B H -0.0732 0.3289 0.1235 0.070 Uiso 1 1 calc R U . . .
H22C H -0.0003 0.3648 0.2011 0.070 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
Si1 O1 1.650(2) . ?
Si1 N3 1.697(2) . ?
Si1 N2 1.714(2) . ?
Si1 N1 1.745(2) . ?
Si2 N2 1.767(2) . ?
Si2 C22 1.843(4) . ?
Si2 C24 1.863(3) . ?
Si2 C23 1.867(3) . ?
Si3 N3 1.725(2) . ?
Si3 C19 1.838(3) . ?
Si3 C20 1.844(3) . ?
Si3 C21 1.845(3) . ?
O1 C2 1.394(3) . ?
N3 H3 0.8600 . ?
N1 C1 1.420(3) . ?
N1 C15 1.488(4) . ?
N2 C25 1.535(3) . ?
C25 C27 1.519(4) . ?
C25 C26 1.538(4) . ?
C25 C28 1.539(4) . ?
C9 C14 1.388(4) . ?
C9 C10 1.392(4) . ?
C9 C2 1.466(4) . ?
C1 C2 1.346(4) . ?
C1 C3 1.488(4) . ?
C3 C8 1.379(4) . ?
C3 C4 1.394(4) . ?
C15 C16 1.520(4) . ?
C15 C17 1.521(4) . ?
C15 C18 1.524(4) . ?
C8 C7 1.384(4) . ?
C8 H8 0.9300 . ?
C14 C13 1.378(4) . ?
C14 H14 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9300 . ?
C7 C6 1.370(5) . ?
C7 H7 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 C12 1.369(5) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C6 H6 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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 Si1 N3 106.16(11) . . ?
O1 Si1 N2 113.18(11) . . ?
N3 Si1 N2 109.44(12) . . ?
O1 Si1 N1 92.93(10) . . ?
N3 Si1 N1 113.53(12) . . ?
N2 Si1 N1 119.90(12) . . ?
N2 Si2 C22 111.35(14) . . ?
N2 Si2 C24 112.21(14) . . ?
C22 Si2 C24 109.58(18) . . ?
N2 Si2 C23 116.60(14) . . ?
C22 Si2 C23 105.26(17) . . ?
C24 Si2 C23 101.14(16) . . ?
N3 Si3 C19 111.73(14) . . ?
N3 Si3 C20 110.14(13) . . ?
C19 Si3 C20 109.19(16) . . ?
N3 Si3 C21 105.59(13) . . ?
C19 Si3 C21 109.41(16) . . ?
C20 Si3 C21 110.74(15) . . ?
C2 O1 Si1 112.12(17) . . ?
Si1 N3 Si3 127.85(14) . . ?
Si1 N3 H3 116.1 . . ?
Si3 N3 H3 116.1 . . ?
C1 N1 C15 125.0(2) . . ?
C1 N1 Si1 108.10(18) . . ?
C15 N1 Si1 126.63(18) . . ?
C25 N2 Si1 119.50(17) . . ?
C25 N2 Si2 119.87(17) . . ?
Si1 N2 Si2 118.74(14) . . ?
C27 C25 N2 113.5(2) . . ?
C27 C25 C26 106.7(2) . . ?
N2 C25 C26 108.6(2) . . ?
C27 C25 C28 106.4(3) . . ?
N2 C25 C28 109.7(2) . . ?
C26 C25 C28 112.0(2) . . ?
C14 C9 C10 117.5(3) . . ?
C14 C9 C2 118.2(3) . . ?
C10 C9 C2 124.3(3) . . ?
C2 C1 N1 113.2(2) . . ?
C2 C1 C3 122.3(3) . . ?
N1 C1 C3 124.5(3) . . ?
C1 C2 O1 113.5(2) . . ?
C1 C2 C9 132.9(3) . . ?
O1 C2 C9 113.2(2) . . ?
C8 C3 C4 118.2(3) . . ?
C8 C3 C1 121.3(3) . . ?
C4 C3 C1 120.3(3) . . ?
N1 C15 C16 112.2(2) . . ?
N1 C15 C17 111.5(2) . . ?
C16 C15 C17 110.7(3) . . ?
N1 C15 C18 107.5(2) . . ?
C16 C15 C18 107.4(3) . . ?
C17 C15 C18 107.2(3) . . ?
C3 C8 C7 120.7(3) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
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 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
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 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.062
_vrf_PLAT230_mo_SEN_127_0m_a     
;
PROBLEM: Hirshfeld Test Diff for    C25      --C27      .        7.7 s.u. 
RESPONSE: C25, C27 atoms are disordered.
;
_vrf_PLAT414_mo_SEN_127_0m_a     
;
PROBLEM: Short Intra D-H..H-X       H3       ..H24A             1.83 Ang.  
RESPONSE: H3 atom is a hydrogen geometrically added to an amine group. H24A is a part of a disordered methyl moiety. As such it is 
reasonable to believe that they do not clash in the actual structure.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_sens_a
_database_code_depnum_ccdc_archive 'CCDC 1845412'
loop_
_audit_author_name
_audit_author_address
'S V S N SWAMY VARRE'
;National Chemical Laboratory, pune
India
;
_audit_update_record             
;
2018-05-25 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H51 F2 N3 O2 Si3'
_chemical_formula_sum            'C35 H51 F2 N3 O2 Si3'
_chemical_formula_weight         668.05

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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.174(4)
_cell_length_b                   16.174(6)
_cell_length_c                   20.535(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.522(9)
_cell_angle_gamma                90
_cell_volume                     3636(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123259
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_av_R_equivalents  0.2604
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         25.000
_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             6408
_reflns_number_gt                3736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0205P)²+5.6017P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6408
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Si1 Si 0.74513(9) 0.43597(6) 0.72044(5) 0.0182(3) Uani 1 1 d . . . . .
Si3 Si 0.99752(10) 0.42312(7) 0.80379(5) 0.0275(3) Uani 1 1 d . . . . .
Si2 Si 0.83394(10) 0.54967(7) 0.84323(5) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.8417(2) 0.42405(14) 0.66546(11) 0.0194(6) Uani 1 1 d . . . . .
O1 O 0.6992(2) 0.33698(14) 0.70698(12) 0.0226(6) Uani 1 1 d . . . . .
F2 F 1.1518(2) 0.25212(15) 0.47887(12) 0.0503(7) Uani 1 1 d . . . . .
F1 F 0.3992(2) 0.10288(17) 0.48901(12) 0.0613(8) Uani 1 1 d . . . . .
N2 N 0.5917(2) 0.45092(17) 0.75317(13) 0.0177(7) Uani 1 1 d . . . . .
N1 N 0.6493(3) 0.51576(17) 0.67392(13) 0.0187(7) Uani 1 1 d . . . . .
N3 N 0.8503(2) 0.46718(17) 0.79009(13) 0.0185(7) Uani 1 1 d . . . . .
C1 C 0.5542(3) 0.5035(2) 0.70504(17) 0.0183(9) Uani 1 1 d . . . . .
C30 C 0.8938(3) 0.3343(2) 0.58115(18) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.4293(3) 0.5378(2) 0.68242(18) 0.0225(9) Uani 1 1 d . . . . .
C24 C 0.6524(3) 0.2416(2) 0.61503(17) 0.0196(9) Uani 1 1 d . . . . .
C22 C 0.7990(3) 0.3625(2) 0.61850(19) 0.0265(10) Uani 1 1 d . . . . .
H22 H 0.7304 0.3856 0.5863 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7482(3) 0.2933(2) 0.65802(18) 0.0239(9) Uani 1 1 d . . . . .
H23 H 0.8154 0.2578 0.6799 0.029 Uiso 1 1 calc R U . . .
C35 C 0.8600(4) 0.2880(2) 0.52402(19) 0.0324(10) Uani 1 1 d . . . . .
H35 H 0.7780 0.2753 0.5087 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5170(3) 0.4008(2) 0.79128(18) 0.0230(9) Uani 1 1 d . . . . .
C25 C 0.6781(4) 0.1621(2) 0.59852(18) 0.0276(10) Uani 1 1 d . . . . .
H25 H 0.7537 0.1394 0.6171 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6705(3) 0.5834(2) 0.62829(17) 0.0234(9) Uani 1 1 d . . . . .
C3 C 0.3840(4) 0.6000(2) 0.7173(2) 0.0301(10) Uani 1 1 d . . . . .
H3 H 0.4316 0.6201 0.7565 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6991(3) 0.6188(2) 0.81905(19) 0.0345(11) Uani 1 1 d . . . . .
H18A H 0.6908 0.6344 0.7733 0.052 Uiso 1 1 calc R U . . .
H18B H 0.7101 0.6675 0.8464 0.052 Uiso 1 1 calc R U . . .
H18C H 0.6268 0.5902 0.8251 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4248(3) 0.3478(2) 0.74494(19) 0.0344(11) Uani 1 1 d . . . . .
H11A H 0.3679 0.3829 0.7164 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3817 0.3135 0.7707 0.052 Uiso 1 1 calc R U . . .
H11C H 0.4667 0.3136 0.7185 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6063(3) 0.3452(2) 0.83750(19) 0.0325(10) Uani 1 1 d . . . . .
H9A H 0.6439 0.3075 0.8115 0.049 Uiso 1 1 calc R U . . .
H9B H 0.5632 0.3146 0.8656 0.049 Uiso 1 1 calc R U . . .
H9C H 0.6681 0.3785 0.8644 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3583(3) 0.5098(2) 0.62379(19) 0.0315(10) Uani 1 1 d . . . . .
H7 H 0.3883 0.4691 0.5994 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0653(4) 0.2805(3) 0.5129(2) 0.0326(11) Uani 1 1 d . . . . .
C26 C 0.5946(4) 0.1149(3) 0.5550(2) 0.0370(11) Uani 1 1 d . . . . .
H26 H 0.6137 0.0619 0.5429 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5380(4) 0.2730(2) 0.58836(19) 0.0303(10) Uani 1 1 d . . . . .
H29 H 0.5183 0.3266 0.5988 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8015(4) 0.6144(2) 0.6520(2) 0.0381(11) Uani 1 1 d . . . . .
H14A H 0.8092 0.6391 0.6951 0.057 Uiso 1 1 calc R U . . .
H14B H 0.8202 0.6547 0.6212 0.057 Uiso 1 1 calc R U . . .
H14C H 0.8571 0.5687 0.6544 0.057 Uiso 1 1 calc R U . . .
C31 C 1.0149(4) 0.3536(3) 0.6017(2) 0.0362(11) Uani 1 1 d . . . . .
H31 H 1.0389 0.3858 0.6395 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6586(4) 0.5497(3) 0.55789(18) 0.0402(12) Uani 1 1 d . . . . .
H13A H 0.7183 0.5071 0.5576 0.060 Uiso 1 1 calc R U . . .
H13B H 0.6716 0.5936 0.5286 0.060 Uiso 1 1 calc R U . . .
H13C H 0.5783 0.5271 0.5432 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4529(4) 0.4554(2) 0.83418(19) 0.0335(11) Uani 1 1 d . . . . .
H10A H 0.5121 0.4891 0.8625 0.050 Uiso 1 1 calc R U . . .
H10B H 0.4115 0.4212 0.8609 0.050 Uiso 1 1 calc R U . . .
H10C H 0.3947 0.4901 0.8061 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5847(4) 0.6568(2) 0.6259(2) 0.0371(11) Uani 1 1 d . . . . .
H15A H 0.5041 0.6410 0.6036 0.056 Uiso 1 1 calc R U . . .
H15B H 0.6132 0.7015 0.6023 0.056 Uiso 1 1 calc R U . . .
H15C H 0.5826 0.6741 0.6704 0.056 Uiso 1 1 calc R U . . .
C19 C 1.0767(4) 0.4276(3) 0.89261(19) 0.0430(12) Uani 1 1 d . . . . .
H19A H 1.0791 0.4838 0.9079 0.064 Uiso 1 1 calc R U . . .
H19B H 1.1586 0.4071 0.8969 0.064 Uiso 1 1 calc R U . . .
H19C H 1.0334 0.3942 0.9189 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9465(4) 0.2599(3) 0.4887(2) 0.0348(11) Uani 1 1 d . . . . .
H34 H 0.9240 0.2285 0.4503 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4528(4) 0.2258(3) 0.5464(2) 0.0382(11) Uani 1 1 d . . . . .
H28 H 0.3753 0.2466 0.5292 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2425(4) 0.5419(3) 0.6010(2) 0.0401(12) Uani 1 1 d . . . . .
H6 H 0.1947 0.5223 0.5617 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2692(4) 0.6320(3) 0.6943(2) 0.0405(12) Uani 1 1 d . . . . .
H4 H 0.2394 0.6735 0.7181 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1986(4) 0.6028(3) 0.6366(2) 0.0443(12) Uani 1 1 d . . . . .
H5 H 0.1208 0.6243 0.6215 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0997(3) 0.4774(3) 0.7566(2) 0.0416(12) Uani 1 1 d . . . . .
H21A H 1.0526 0.4970 0.7152 0.062 Uiso 1 1 calc R U . . .
H21B H 1.1612 0.4397 0.7481 0.062 Uiso 1 1 calc R U . . .
H21C H 1.1380 0.5233 0.7822 0.062 Uiso 1 1 calc R U . . .
C32 C 1.1023(4) 0.3266(3) 0.5677(2) 0.0407(12) Uani 1 1 d . . . . .
H32 H 1.1843 0.3399 0.5822 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9943(4) 0.3108(2) 0.7854(2) 0.0472(13) Uani 1 1 d . . . . .
H20A H 0.9266 0.2857 0.8002 0.071 Uiso 1 1 calc R U . . .
H20B H 1.0691 0.2859 0.8081 0.071 Uiso 1 1 calc R U . . .
H20C H 0.9857 0.3027 0.7384 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4847(4) 0.1488(3) 0.5309(2) 0.0375(11) Uani 1 1 d . . . . .
C17 C 0.9655(4) 0.6224(3) 0.8472(2) 0.0427(12) Uani 1 1 d . . . . .
H17A H 1.0400 0.5946 0.8665 0.064 Uiso 1 1 calc R U . . .
H17B H 0.9545 0.6693 0.8741 0.064 Uiso 1 1 calc R U . . .
H17C H 0.9693 0.6406 0.8032 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8247(4) 0.5153(3) 0.92863(19) 0.0470(13) Uani 1 1 d . . . . .
H16A H 0.7464 0.4906 0.9280 0.070 Uiso 1 1 calc R U . . .
H16B H 0.8352 0.5620 0.9580 0.070 Uiso 1 1 calc R U . . .
H16C H 0.8878 0.4755 0.9439 0.070 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
Si1 O1 1.687(3) . ?
Si1 O2 1.721(2) . ?
Si1 N3 1.735(3) . ?
Si1 N1 1.821(3) . ?
Si1 N2 1.977(3) . ?
Si1 C1 2.360(4) . ?
Si3 N3 1.763(3) . ?
Si3 C20 1.855(4) . ?
Si3 C21 1.858(4) . ?
Si3 C19 1.863(4) . ?
Si2 N3 1.756(3) . ?
Si2 C16 1.862(4) . ?
Si2 C18 1.863(4) . ?
Si2 C17 1.871(4) . ?
O2 C22 1.401(4) . ?
O1 C23 1.424(4) . ?
F2 C33 1.379(4) . ?
F1 C27 1.370(4) . ?
N2 C1 1.307(4) . ?
N2 C8 1.492(4) . ?
N1 C1 1.359(4) . ?
N1 C12 1.490(4) . ?
C1 C2 1.488(5) . ?
C30 C31 1.371(5) . ?
C30 C35 1.379(5) . ?
C30 C22 1.498(5) . ?
C2 C7 1.379(5) . ?
C2 C3 1.388(5) . ?
C24 C25 1.374(5) . ?
C24 C29 1.382(5) . ?
C24 C23 1.499(5) . ?
C22 C23 1.555(5) . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C35 C34 1.395(5) . ?
C35 H35 0.9300 . ?
C8 C11 1.520(5) . ?
C8 C10 1.524(5) . ?
C8 C9 1.525(5) . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C12 C15 1.520(5) . ?
C12 C13 1.526(5) . ?
C12 C14 1.531(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C6 1.385(5) . ?
C7 H7 0.9300 . ?
C33 C32 1.345(5) . ?
C33 C34 1.362(5) . ?
C26 C27 1.345(6) . ?
C26 H26 0.9300 . ?
C29 C28 1.380(5) . ?
C29 H29 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C34 H34 0.9300 . ?
C28 C27 1.351(6) . ?
C28 H28 0.9300 . ?
C6 C5 1.376(6) . ?
C6 H6 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C32 H32 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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 Si1 O2 89.80(12) . . ?
O1 Si1 N3 123.03(14) . . ?
O2 Si1 N3 99.38(13) . . ?
O1 Si1 N1 117.29(13) . . ?
O2 Si1 N1 96.63(13) . . ?
N3 Si1 N1 117.19(14) . . ?
O1 Si1 N2 85.15(12) . . ?
O2 Si1 N2 159.45(12) . . ?
N3 Si1 N2 100.07(13) . . ?
N1 Si1 N2 68.44(12) . . ?
O1 Si1 C1 100.34(12) . . ?
O2 Si1 C1 129.20(13) . . ?
N3 Si1 C1 114.91(13) . . ?
N1 Si1 C1 35.01(12) . . ?
N2 Si1 C1 33.63(11) . . ?
N3 Si3 C20 112.58(17) . . ?
N3 Si3 C21 112.13(17) . . ?
C20 Si3 C21 110.2(2) . . ?
N3 Si3 C19 112.72(17) . . ?
C20 Si3 C19 102.9(2) . . ?
C21 Si3 C19 105.72(19) . . ?
N3 Si2 C16 112.97(18) . . ?
N3 Si2 C18 118.01(16) . . ?
C16 Si2 C18 103.67(19) . . ?
N3 Si2 C17 109.07(17) . . ?
C16 Si2 C17 109.7(2) . . ?
C18 Si2 C17 102.76(19) . . ?
C22 O2 Si1 111.0(2) . . ?
C23 O1 Si1 116.0(2) . . ?
C1 N2 C8 128.5(3) . . ?
C1 N2 Si1 89.5(2) . . ?
C8 N2 Si1 136.5(2) . . ?
C1 N1 C12 129.8(3) . . ?
C1 N1 Si1 94.7(2) . . ?
C12 N1 Si1 134.4(2) . . ?
Si1 N3 Si2 126.57(17) . . ?
Si1 N3 Si3 118.09(16) . . ?
Si2 N3 Si3 114.68(16) . . ?
N2 C1 N1 106.8(3) . . ?
N2 C1 C2 128.1(3) . . ?
N1 C1 C2 124.8(3) . . ?
N2 C1 Si1 56.90(18) . . ?
N1 C1 Si1 50.26(17) . . ?
C2 C1 Si1 168.7(3) . . ?
C31 C30 C35 118.1(4) . . ?
C31 C30 C22 121.9(3) . . ?
C35 C30 C22 120.0(3) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 119.4(3) . . ?
C3 C2 C1 121.7(3) . . ?
C25 C24 C29 118.0(3) . . ?
C25 C24 C23 120.5(3) . . ?
C29 C24 C23 121.5(3) . . ?
O2 C22 C30 113.0(3) . . ?
O2 C22 C23 105.2(3) . . ?
C30 C22 C23 114.6(3) . . ?
O2 C22 H22 107.9 . . ?
C30 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
O1 C23 C24 111.2(3) . . ?
O1 C23 C22 104.1(3) . . ?
C24 C23 C22 112.8(3) . . ?
O1 C23 H23 109.5 . . ?
C24 C23 H23 109.5 . . ?
C22 C23 H23 109.5 . . ?
C30 C35 C34 121.2(4) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
N2 C8 C11 111.0(3) . . ?
N2 C8 C10 111.4(3) . . ?
C11 C8 C10 110.5(3) . . ?
N2 C8 C9 106.4(3) . . ?
C11 C8 C9 109.6(3) . . ?
C10 C8 C9 107.9(3) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
N1 C12 C15 114.5(3) . . ?
N1 C12 C13 109.8(3) . . ?
C15 C12 C13 108.3(3) . . ?
N1 C12 C14 107.6(3) . . ?
C15 C12 C14 108.2(3) . . ?
C13 C12 C14 108.3(3) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C32 C33 C34 123.7(4) . . ?
C32 C33 F2 118.6(4) . . ?
C34 C33 F2 117.7(4) . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C28 C29 C24 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
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 . . ?
C30 C31 C32 121.9(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C34 C35 117.3(4) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
C27 C28 C29 118.4(4) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 C28 123.6(4) . . ?
C26 C27 F1 118.7(4) . . ?
C28 C27 F1 117.7(4) . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.067
_vrf_RINTA01_sens_a              
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Problem:The value of Rint is greater than 0.25
            Rint given   0.260
RESPONSE:The overall quality of the data is very poor due to the
crystal quality.
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# end Validation Reply Form


