# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2013

####################################################################### 
# 
# 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_mmf572_0m
_audit_block_doi                 10.5517/cc10rffm
_database_code_depnum_ccdc_archive 'CCDC 946040'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CC47753C 2013
_audit_update_record             
;
2013-06-20 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H35 B2 N O4 Si'
_chemical_formula_weight         355.16

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'
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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6093(14)
_cell_length_b                   10.898(2)
_cell_length_c                   15.669(3)
_cell_angle_alpha                107.567(4)
_cell_angle_beta                 97.679(5)
_cell_angle_gamma                102.186(4)
_cell_volume                     1027.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8687
_cell_measurement_theta_min      5.580
_cell_measurement_theta_max      56.71

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19057
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         28.41
_reflns_number_total             5139
_reflns_number_gt                4596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.5993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5139
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.06645(19) 0.52665(11) 0.71002(8) 0.0126(2) Uani 1 1 d . . .
C2 C 0.17180(19) 0.58412(11) 0.71127(8) 0.0128(2) Uani 1 1 d . . .
C3 C -0.1876(2) 0.40967(12) 0.62489(9) 0.0186(3) Uani 1 1 d . . .
H3A H -0.3319 0.3766 0.6321 0.028 Uiso 1 1 calc R . .
H3B H -0.1159 0.3381 0.6162 0.028 Uiso 1 1 calc R . .
H3C H -0.1931 0.4387 0.5714 0.028 Uiso 1 1 calc R . .
C4 C -0.0981(2) 0.49373(13) 0.79617(9) 0.0170(2) Uani 1 1 d . . .
H4A H -0.0138 0.5686 0.8504 0.025 Uiso 1 1 calc R . .
H4B H -0.0526 0.4132 0.7944 0.025 Uiso 1 1 calc R . .
H4C H -0.2482 0.4783 0.7990 0.025 Uiso 1 1 calc R . .
C5 C 0.2126(2) 0.57438(13) 0.61614(9) 0.0186(3) Uani 1 1 d . . .
H5A H 0.1131 0.6113 0.5860 0.028 Uiso 1 1 calc R . .
H5B H 0.1929 0.4806 0.5796 0.028 Uiso 1 1 calc R . .
H5C H 0.3580 0.6251 0.6218 0.028 Uiso 1 1 calc R . .
C6 C 0.3259(2) 0.52784(12) 0.75868(9) 0.0179(2) Uani 1 1 d . . .
H6A H 0.4703 0.5675 0.7546 0.027 Uiso 1 1 calc R . .
H6B H 0.2902 0.4307 0.7288 0.027 Uiso 1 1 calc R . .
H6C H 0.3168 0.5489 0.8232 0.027 Uiso 1 1 calc R . .
C7 C 0.43599(18) 1.16149(11) 0.91360(8) 0.0127(2) Uani 1 1 d . . .
C8 C 0.24473(18) 1.20515(11) 0.95029(8) 0.0119(2) Uani 1 1 d . . .
C9 C 0.5093(2) 1.22702(13) 0.84548(9) 0.0196(3) Uani 1 1 d . . .
H9A H 0.6082 1.1828 0.8153 0.029 Uiso 1 1 calc R . .
H9B H 0.5804 1.3218 0.8781 0.029 Uiso 1 1 calc R . .
H9C H 0.3865 1.2185 0.7994 0.029 Uiso 1 1 calc R . .
C10 C 0.6244(2) 1.17783(13) 0.98711(9) 0.0186(3) Uani 1 1 d . . .
H10A H 0.5795 1.1258 1.0257 0.028 Uiso 1 1 calc R . .
H10B H 0.6804 1.2723 1.0249 0.028 Uiso 1 1 calc R . .
H10C H 0.7348 1.1459 0.9581 0.028 Uiso 1 1 calc R . .
C11 C 0.2413(2) 1.34791(12) 0.96139(9) 0.0174(2) Uani 1 1 d . . .
H11A H 0.2479 1.3628 0.9031 0.026 Uiso 1 1 calc R . .
H11B H 0.3634 1.4096 1.0085 0.026 Uiso 1 1 calc R . .
H11C H 0.1103 1.3635 0.9798 0.026 Uiso 1 1 calc R . .
C12 C 0.2163(2) 1.17625(12) 1.03809(8) 0.0159(2) Uani 1 1 d . . .
H12A H 0.0801 1.1889 1.0517 0.024 Uiso 1 1 calc R . .
H12B H 0.3313 1.2374 1.0889 0.024 Uiso 1 1 calc R . .
H12C H 0.2192 1.0839 1.0300 0.024 Uiso 1 1 calc R . .
C13 C -0.24364(18) 0.89007(12) 0.75151(8) 0.0127(2) Uani 1 1 d . . .
H13A H -0.2719 0.9630 0.8001 0.015 Uiso 1 1 calc R . .
H13B H -0.3442 0.8052 0.7459 0.015 Uiso 1 1 calc R . .
C14 C -0.0903(2) 1.07879(13) 0.64875(10) 0.0221(3) Uani 1 1 d . . .
H14A H 0.0534 1.0695 0.6631 0.033 Uiso 1 1 calc R . .
H14B H -0.1091 1.1538 0.6976 0.033 Uiso 1 1 calc R . .
H14C H -0.1122 1.0953 0.5905 0.033 Uiso 1 1 calc R . .
C15 C -0.5646(2) 0.93595(15) 0.61249(10) 0.0231(3) Uani 1 1 d . . .
H15A H -0.5794 1.0168 0.6573 0.035 Uiso 1 1 calc R . .
H15B H -0.6645 0.8576 0.6154 0.035 Uiso 1 1 calc R . .
H15C H -0.5950 0.9410 0.5509 0.035 Uiso 1 1 calc R . .
C16 C -0.2441(2) 0.78220(13) 0.54524(9) 0.0208(3) Uani 1 1 d . . .
H16A H -0.2702 0.7989 0.4872 0.031 Uiso 1 1 calc R . .
H16B H -0.3416 0.6977 0.5401 0.031 Uiso 1 1 calc R . .
H16C H -0.0978 0.7770 0.5592 0.031 Uiso 1 1 calc R . .
N1 N -0.02141(15) 0.88247(9) 0.77804(7) 0.01121(19) Uani 1 1 d . . .
O1 O -0.15276(13) 0.63956(8) 0.71207(6) 0.01296(17) Uani 1 1 d . . .
O2 O 0.20870(13) 0.72551(8) 0.76316(6) 0.01304(17) Uani 1 1 d . . .
O3 O 0.06563(13) 1.11584(8) 0.87792(6) 0.01257(17) Uani 1 1 d . . .
O4 O 0.34341(13) 1.01943(8) 0.86259(6) 0.01328(17) Uani 1 1 d . . .
B1 B 0.0144(2) 0.75310(13) 0.75179(9) 0.0118(2) Uani 1 1 d . . .
B2 B 0.1285(2) 1.00257(13) 0.83765(9) 0.0118(2) Uani 1 1 d . . .
Si1 Si -0.28725(5) 0.92159(3) 0.63917(2) 0.01364(9) Uani 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
C1 O1 1.4553(13) . ?
C1 C3 1.5174(17) . ?
C1 C4 1.5267(17) . ?
C1 C2 1.5621(17) . ?
C2 O2 1.4584(14) . ?
C2 C6 1.5173(16) . ?
C2 C5 1.5264(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O4 1.4603(14) . ?
C7 C10 1.5192(17) . ?
C7 C9 1.5285(17) . ?
C7 C8 1.5614(16) . ?
C8 O3 1.4570(14) . ?
C8 C11 1.5178(16) . ?
C8 C12 1.5272(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.4987(15) . ?
C13 Si1 1.8896(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 Si1 1.8715(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.8751(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.8711(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 B1 1.4247(16) . ?
N1 B2 1.4264(16) . ?
O1 B1 1.3831(16) . ?
O2 B1 1.3805(15) . ?
O3 B2 1.3826(15) . ?
O4 B2 1.3789(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C3 108.23(9) . . ?
O1 C1 C4 107.33(9) . . ?
C3 C1 C4 110.48(10) . . ?
O1 C1 C2 102.17(9) . . ?
C3 C1 C2 115.30(10) . . ?
C4 C1 C2 112.62(10) . . ?
O2 C2 C6 109.04(9) . . ?
O2 C2 C5 107.07(9) . . ?
C6 C2 C5 109.84(10) . . ?
O2 C2 C1 102.32(9) . . ?
C6 C2 C1 115.16(10) . . ?
C5 C2 C1 112.80(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C10 108.94(9) . . ?
O4 C7 C9 107.21(9) . . ?
C10 C7 C9 109.95(11) . . ?
O4 C7 C8 102.12(9) . . ?
C10 C7 C8 114.99(10) . . ?
C9 C7 C8 113.01(10) . . ?
O3 C8 C11 108.25(9) . . ?
O3 C8 C12 107.33(9) . . ?
C11 C8 C12 110.37(10) . . ?
O3 C8 C7 101.97(9) . . ?
C11 C8 C7 115.56(10) . . ?
C12 C8 C7 112.63(10) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 Si1 111.12(8) . . ?
N1 C13 H13A 109.4 . . ?
Si1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
Si1 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 N1 B2 125.51(10) . . ?
B1 N1 C13 116.98(10) . . ?
B2 N1 C13 116.92(9) . . ?
B1 O1 C1 106.56(9) . . ?
B1 O2 C2 106.20(9) . . ?
B2 O3 C8 106.05(9) . . ?
B2 O4 C7 106.37(9) . . ?
O2 B1 O1 113.11(10) . . ?
O2 B1 N1 125.97(11) . . ?
O1 B1 N1 120.92(11) . . ?
O4 B2 O3 113.15(10) . . ?
O4 B2 N1 125.67(11) . . ?
O3 B2 N1 121.17(11) . . ?
C16 Si1 C14 107.58(7) . . ?
C16 Si1 C15 110.17(6) . . ?
C14 Si1 C15 110.73(7) . . ?
C16 Si1 C13 110.35(6) . . ?
C14 Si1 C13 109.24(6) . . ?
C15 Si1 C13 108.76(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.051

#+++++++++++++++++++++++++++++++++
