# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_q

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 B N O4 S'
_chemical_formula_weight         413.32

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_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                   30.245(6)
_cell_length_b                   14.537(3)
_cell_length_c                   10.379(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4563.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9
_cell_measurement_theta_max      12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        1
_diffrn_reflns_number            4154
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.34
_reflns_number_total             4114
_reflns_number_gt                1686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0560P)²+0.0000P] 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         4114
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.36966(4) 0.35452(9) 0.12214(11) 0.0719(4) Uani 1 1 d . . .
N N 0.38891(11) 0.4550(2) 0.1587(3) 0.0563(9) Uani 1 1 d . . .
B B 0.32654(17) 0.5608(3) 0.0764(4) 0.0525(12) Uani 1 1 d . . .
O1 O 0.33212(8) 0.53922(19) -0.0492(2) 0.0644(8) Uani 1 1 d . . .
C1 C 0.29122(16) 0.5668(3) -0.1159(4) 0.0762(14) Uani 1 1 d . . .
O2 O 0.29054(9) 0.6135(2) 0.1003(2) 0.0705(9) Uani 1 1 d . . .
C2 C 0.27129(15) 0.6381(4) -0.0242(4) 0.0693(13) Uani 1 1 d . . .
O3 O 0.39614(11) 0.2869(2) 0.1870(3) 0.1034(12) Uani 1 1 d . . .
C3 C 0.30039(19) 0.5950(5) -0.2495(5) 0.147(3) Uani 1 1 d . . .
H3B H 0.3177 0.6504 -0.2493 0.221 Uiso 1 1 calc R . .
H3C H 0.2730 0.6057 -0.2937 0.221 Uiso 1 1 calc R . .
H3D H 0.3165 0.5471 -0.2926 0.221 Uiso 1 1 calc R . .
O4 O 0.32292(10) 0.3581(2) 0.1454(3) 0.0921(10) Uani 1 1 d . . .
C4 C 0.2623(2) 0.4785(4) -0.1189(6) 0.145(3) Uani 1 1 d . . .
H4B H 0.2753 0.4344 -0.1763 0.218 Uiso 1 1 calc R . .
H4C H 0.2331 0.4937 -0.1485 0.218 Uiso 1 1 calc R . .
H4D H 0.2606 0.4529 -0.0338 0.218 Uiso 1 1 calc R . .
C5 C 0.22196(16) 0.6382(5) -0.0099(5) 0.136(3) Uani 1 1 d . . .
H5A H 0.2134 0.6860 0.0490 0.204 Uiso 1 1 calc R . .
H5B H 0.2124 0.5798 0.0229 0.204 Uiso 1 1 calc R . .
H5C H 0.2085 0.6491 -0.0923 0.204 Uiso 1 1 calc R . .
C6 C 0.2875(2) 0.7351(4) -0.0523(5) 0.143(2) Uani 1 1 d . . .
H6A H 0.2740 0.7774 0.0068 0.214 Uiso 1 1 calc R . .
H6B H 0.2798 0.7517 -0.1390 0.214 Uiso 1 1 calc R . .
H6C H 0.3191 0.7374 -0.0425 0.214 Uiso 1 1 calc R . .
C7 C 0.35879(12) 0.5299(3) 0.1861(3) 0.0510(10) Uani 1 1 d . . .
C8 C 0.35898(12) 0.5730(3) 0.2991(3) 0.0542(11) Uani 1 1 d . . .
H8A H 0.3414 0.6253 0.3028 0.065 Uiso 1 1 calc R . .
C9 C 0.38263(13) 0.5512(3) 0.4198(4) 0.0584(11) Uani 1 1 d . . .
C10 C 0.39789(13) 0.6228(3) 0.4965(4) 0.0730(13) Uani 1 1 d . . .
H10A H 0.3943 0.6834 0.4696 0.088 Uiso 1 1 calc R . .
C11 C 0.41854(16) 0.6039(4) 0.6137(5) 0.0934(17) Uani 1 1 d . . .
H11A H 0.4292 0.6520 0.6639 0.112 Uiso 1 1 calc R . .
C12 C 0.42337(18) 0.5149(5) 0.6559(5) 0.0953(18) Uani 1 1 d . . .
H12A H 0.4374 0.5029 0.7338 0.114 Uiso 1 1 calc R . .
C13 C 0.40750(17) 0.4442(4) 0.5827(5) 0.0894(16) Uani 1 1 d . . .
H13A H 0.4099 0.3840 0.6121 0.107 Uiso 1 1 calc R . .
C14 C 0.38774(15) 0.4621(3) 0.4638(4) 0.0733(13) Uani 1 1 d . . .
H14A H 0.3779 0.4134 0.4134 0.088 Uiso 1 1 calc R . .
C15 C 0.43698(14) 0.4655(3) 0.1818(4) 0.0741(13) Uani 1 1 d . . .
H15A H 0.4525 0.4161 0.1382 0.089 Uiso 1 1 calc R . .
H15B H 0.4426 0.4593 0.2734 0.089 Uiso 1 1 calc R . .
C16 C 0.45562(13) 0.5561(3) 0.1365(4) 0.0616(12) Uani 1 1 d . . .
C17 C 0.44714(15) 0.5874(4) 0.0136(4) 0.0759(14) Uani 1 1 d . . .
H17A H 0.4280 0.5550 -0.0399 0.091 Uiso 1 1 calc R . .
C18 C 0.46688(17) 0.6660(4) -0.0294(5) 0.0890(16) Uani 1 1 d . . .
H18A H 0.4612 0.6863 -0.1128 0.107 Uiso 1 1 calc R . .
C19 C 0.49471(18) 0.7155(4) 0.0474(6) 0.0949(17) Uani 1 1 d . . .
H19A H 0.5081 0.7687 0.0164 0.114 Uiso 1 1 calc R . .
C20 C 0.50279(15) 0.6862(4) 0.1704(6) 0.0914(17) Uani 1 1 d . . .
H20A H 0.5216 0.7196 0.2237 0.110 Uiso 1 1 calc R . .
C21 C 0.48275(15) 0.6059(4) 0.2156(4) 0.0809(15) Uani 1 1 d . . .
H21A H 0.4878 0.5862 0.2996 0.097 Uiso 1 1 calc R . .
C22 C 0.37797(15) 0.3395(3) -0.0463(4) 0.0898(16) Uani 1 1 d . . .
H22A H 0.3670 0.2803 -0.0720 0.135 Uiso 1 1 calc R . .
H22B H 0.4090 0.3434 -0.0654 0.135 Uiso 1 1 calc R . .
H22C H 0.3624 0.3867 -0.0925 0.135 Uiso 1 1 calc R . .


_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
S O4 1.435(3) . ?
S O3 1.435(3) . ?
S N 1.617(3) . ?
S C22 1.780(4) . ?
N C7 1.448(4) . ?
N C15 1.482(5) . ?
B O1 1.351(5) . ?
B O2 1.355(5) . ?
B C7 1.565(6) . ?
O1 C1 1.474(4) . ?
C1 C3 1.472(6) . ?
C1 C2 1.530(6) . ?
C1 C4 1.554(7) . ?
O2 C2 1.461(4) . ?
C2 C5 1.499(6) . ?
C2 C6 1.522(6) . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.330(4) . ?
C8 C9 1.477(5) . ?
C8 H8A 0.9300 . ?
C9 C14 1.381(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.395(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.396(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.507(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.368(6) . ?
C16 C17 1.379(5) . ?
C17 C18 1.364(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.364(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.368(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.396(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
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
O4 S O3 119.7(2) . . ?
O4 S N 106.41(18) . . ?
O3 S N 107.91(19) . . ?
O4 S C22 108.0(2) . . ?
O3 S C22 107.3(2) . . ?
N S C22 106.9(2) . . ?
C7 N C15 120.5(3) . . ?
C7 N S 119.9(3) . . ?
C15 N S 119.0(3) . . ?
O1 B O2 114.1(4) . . ?
O1 B C7 123.9(4) . . ?
O2 B C7 122.0(4) . . ?
B O1 C1 106.6(3) . . ?
C3 C1 O1 111.1(4) . . ?
C3 C1 C2 118.2(4) . . ?
O1 C1 C2 102.9(3) . . ?
C3 C1 C4 108.5(5) . . ?
O1 C1 C4 104.9(4) . . ?
C2 C1 C4 110.5(4) . . ?
B O2 C2 107.3(3) . . ?
O2 C2 C5 108.0(4) . . ?
O2 C2 C6 105.5(4) . . ?
C5 C2 C6 109.8(5) . . ?
O2 C2 C1 103.2(3) . . ?
C5 C2 C1 117.1(4) . . ?
C6 C2 C1 112.4(4) . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 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 . . ?
C8 C7 N 121.7(3) . . ?
C8 C7 B 120.7(4) . . ?
N C7 B 117.7(3) . . ?
C7 C8 C9 130.5(4) . . ?
C7 C8 H8A 114.8 . . ?
C9 C8 H8A 114.8 . . ?
C14 C9 C10 118.4(4) . . ?
C14 C9 C8 122.4(4) . . ?
C10 C9 C8 119.0(4) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
N C15 C16 114.0(3) . . ?
N C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 119.5(5) . . ?
C21 C16 C15 120.0(4) . . ?
C17 C16 C15 120.5(4) . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C16 C21 C20 120.1(5) . . ?
C16 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
S C22 H22A 109.5 . . ?
S C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S N C7 -9.1(3) . . . . ?
O3 S N C7 -138.8(3) . . . . ?
C22 S N C7 106.1(3) . . . . ?
O4 S N C15 162.2(3) . . . . ?
O3 S N C15 32.5(3) . . . . ?
C22 S N C15 -82.6(3) . . . . ?
O2 B O1 C1 -10.8(5) . . . . ?
C7 B O1 C1 170.3(4) . . . . ?
B O1 C1 C3 148.8(5) . . . . ?
B O1 C1 C2 21.4(5) . . . . ?
B O1 C1 C4 -94.2(4) . . . . ?
O1 B O2 C2 -5.6(5) . . . . ?
C7 B O2 C2 173.3(4) . . . . ?
B O2 C2 C5 143.2(4) . . . . ?
B O2 C2 C6 -99.4(4) . . . . ?
B O2 C2 C1 18.6(5) . . . . ?
C3 C1 C2 O2 -146.8(4) . . . . ?
O1 C1 C2 O2 -24.0(4) . . . . ?
C4 C1 C2 O2 87.5(4) . . . . ?
C3 C1 C2 C5 94.8(6) . . . . ?
O1 C1 C2 C5 -142.4(4) . . . . ?
C4 C1 C2 C5 -30.9(6) . . . . ?
C3 C1 C2 C6 -33.6(6) . . . . ?
O1 C1 C2 C6 89.2(4) . . . . ?
C4 C1 C2 C6 -159.4(4) . . . . ?
C15 N C7 C8 -50.9(5) . . . . ?
S N C7 C8 120.3(3) . . . . ?
C15 N C7 B 127.4(4) . . . . ?
S N C7 B -61.4(4) . . . . ?
O1 B C7 C8 161.0(4) . . . . ?
O2 B C7 C8 -17.8(6) . . . . ?
O1 B C7 N -17.4(6) . . . . ?
O2 B C7 N 163.8(4) . . . . ?
N C7 C8 C9 -8.6(6) . . . . ?
B C7 C8 C9 173.1(4) . . . . ?
C7 C8 C9 C14 -39.3(7) . . . . ?
C7 C8 C9 C10 144.9(4) . . . . ?
C14 C9 C10 C11 1.2(6) . . . . ?
C8 C9 C10 C11 177.1(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 2.0(8) . . . . ?
C10 C9 C14 C13 0.4(7) . . . . ?
C8 C9 C14 C13 -175.4(4) . . . . ?
C12 C13 C14 C9 -2.0(8) . . . . ?
C7 N C15 C16 -43.9(5) . . . . ?
S N C15 C16 144.8(3) . . . . ?
N C15 C16 C21 132.8(4) . . . . ?
N C15 C16 C17 -50.1(5) . . . . ?
C21 C16 C17 C18 2.0(7) . . . . ?
C15 C16 C17 C18 -175.1(4) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C17 C16 C21 C20 -2.1(6) . . . . ?
C15 C16 C21 C20 175.0(4) . . . . ?
C19 C20 C21 C16 0.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 944761'
