# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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#######################################################################

data_fuji_maru_jsd_150716_01
_database_code_depnum_ccdc_archive 'CCDC 1486034'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 B N2 O2'
_chemical_formula_weight         370.24

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   7.2732(9)
_cell_length_b                   18.924(2)
_cell_length_c                   31.436(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4326.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6731
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.05

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   0.7992
_exptl_transmission_factor_max   0.8621
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker 2014'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            23868
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2576
_reflns_number_gt                2071
_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 (Bruker 2014)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2014)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'XCIF (Bruker, 2014)'

_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)+(0.0742P)²+6.3230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2576
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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
B1 B 0.0000 0.34252(17) 0.11829(10) 0.0346(7) Uani 1 2 d S T P . .
C1 C 0.0000 0.27413(19) -0.00115(10) 0.0500(8) Uani 1 2 d S T P . .
C2 C 0.0000 0.31771(18) 0.03613(10) 0.0501(8) Uani 1 2 d S T P . .
H2 H 0.0000 0.3675 0.0324 0.060 Uiso 1 2 calc R U P . .
C3 C 0.0000 0.29204(15) 0.07650(9) 0.0387(7) Uani 1 2 d S T P . .
C4 C 0.0000 0.29759(14) 0.16215(9) 0.0321(6) Uani 1 2 d S T P . .
C5 C 0.0000 0.32982(15) 0.20133(9) 0.0383(7) Uani 1 2 d S T P . .
H5 H 0.0000 0.3800 0.2022 0.046 Uiso 1 2 calc R U P . .
C6 C 0.0000 0.29248(16) 0.24082(9) 0.0359(6) Uani 1 2 d S T P . .
C7 C 0.0000 0.21778(17) 0.23869(10) 0.0464(8) Uani 1 2 d S T P . .
H7 H 0.0000 0.1907 0.2641 0.056 Uiso 1 2 calc R U P . .
C8 C 0.0000 0.18466(17) 0.20007(11) 0.0535(9) Uani 1 2 d S T P . .
H8 H 0.0000 0.1345 0.1992 0.064 Uiso 1 2 calc R U P . .
C9 C 0.0000 0.22237(16) 0.16137(10) 0.0403(7) Uani 1 2 d S T P . .
C10 C 0.0000 0.18664(17) 0.12203(11) 0.0570(10) Uani 1 2 d S T P . .
H10 H 0.0000 0.1365 0.1231 0.068 Uiso 1 2 calc R U P . .
C11 C 0.0000 0.21719(17) 0.08164(11) 0.0485(8) Uani 1 2 d S T P . .
C12 C 0.0000 0.1737(2) 0.04484(13) 0.0731(13) Uani 1 2 d S T P . .
H12 H 0.0000 0.1238 0.0482 0.088 Uiso 1 2 calc R U P . .
C13 C 0.0000 0.2015(2) 0.00449(12) 0.0609(10) Uani 1 2 d S T P . .
H13 H 0.0000 0.1710 -0.0195 0.073 Uiso 1 2 calc R U P . .
C14 C 0.0000 0.3759(3) -0.04816(13) 0.129(3) Uani 1 2 d S T P . .
H14A H 0.0662 0.3999 -0.0252 0.193 Uiso 0.5 1 calc R U P . .
H14B H -0.1270 0.3931 -0.0492 0.193 Uiso 0.5 1 calc R U P . .
H14C H 0.0608 0.3857 -0.0753 0.193 Uiso 0.5 1 calc R U P . .
C15 C 0.0000 0.2565(3) -0.07846(12) 0.0728(13) Uani 1 2 d S T P . .
H15A H -0.0493 0.2835 -0.1025 0.109 Uiso 0.5 1 calc R U P . .
H15B H -0.0768 0.2148 -0.0735 0.109 Uiso 0.5 1 calc R U P . .
H15C H 0.1260 0.2416 -0.0849 0.109 Uiso 0.5 1 calc R U P . .
C16 C 0.0000 0.4022(2) 0.28168(12) 0.0872(17) Uani 1 2 d S T P . .
H16A H 0.1261 0.4198 0.2789 0.131 Uiso 0.5 1 calc R U P . .
H16B H -0.0499 0.4164 0.3093 0.131 Uiso 0.5 1 calc R U P . .
H16C H -0.0762 0.4220 0.2589 0.131 Uiso 0.5 1 calc R U P . .
C17 C 0.0000 0.2881(2) 0.31873(10) 0.0540(9) Uani 1 2 d S T P . .
H17A H 0.1211 0.2667 0.3233 0.081 Uiso 0.5 1 calc R U P . .
H17B H -0.0939 0.2510 0.3179 0.081 Uiso 0.5 1 calc R U P . .
H17C H -0.0272 0.3209 0.3420 0.081 Uiso 0.5 1 calc R U P . .
C18 C 0.0958(3) 0.45604(10) 0.13177(6) 0.0375(5) Uani 1 1 d . . . . .
C19 C 0.1935(4) 0.51418(11) 0.14522(7) 0.0532(6) Uani 1 1 d . . . . .
H19 H 0.3241 0.5144 0.1447 0.064 Uiso 1 1 calc R U . . .
C20 C 0.0946(5) 0.57292(13) 0.15969(8) 0.0667(8) Uani 1 1 d . . . . .
H20 H 0.1590 0.6133 0.1696 0.080 Uiso 1 1 calc R U . . .
N1 N 0.0000 0.3007(2) -0.04044(9) 0.0709(10) Uani 1 2 d S T P . .
N2 N 0.0000 0.32629(15) 0.27859(8) 0.0451(7) Uani 1 2 d S T P . .
O1 O 0.1636(2) 0.39311(7) 0.11794(4) 0.0380(4) 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
B1 O1 1.527(2) 10 ?
B1 O1 1.527(2) . ?
B1 C4 1.620(4) . ?
B1 C3 1.624(4) . ?
C1 N1 1.334(5) . ?
C1 C13 1.386(5) . ?
C1 C2 1.433(4) . ?
C2 C3 1.359(4) . ?
C2 H2 0.9500 . ?
C3 C11 1.426(4) . ?
C4 C5 1.374(4) . ?
C4 C9 1.424(4) . ?
C5 C6 1.428(4) . ?
C5 H5 0.9500 . ?
C6 N2 1.349(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.366(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(4) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.420(5) . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.443(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.458(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.439(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.454(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.360(2) . ?
C18 C19 1.376(3) . ?
C18 C18 1.394(5) 10 ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 C20 1.377(7) 10 ?
C20 H20 0.9500 . ?

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 B1 O1 102.3(2) 10 . ?
O1 B1 C4 109.59(15) 10 . ?
O1 B1 C4 109.59(15) . . ?
O1 B1 C3 111.27(15) 10 . ?
O1 B1 C3 111.27(15) . . ?
C4 B1 C3 112.3(2) . . ?
N1 C1 C13 119.5(3) . . ?
N1 C1 C2 122.7(3) . . ?
C13 C1 C2 117.8(3) . . ?
C3 C2 C1 123.9(3) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
C2 C3 C11 117.5(3) . . ?
C2 C3 B1 123.0(3) . . ?
C11 C3 B1 119.5(3) . . ?
C5 C4 C9 117.3(3) . . ?
C5 C4 B1 122.0(2) . . ?
C9 C4 B1 120.7(2) . . ?
C4 C5 C6 124.0(3) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C5 122.0(3) . . ?
C7 C6 C5 116.9(3) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 C4 119.7(3) . . ?
C8 C9 C4 119.4(3) . . ?
C11 C10 C9 126.8(3) . . ?
C11 C10 H10 116.6 . . ?
C9 C10 H10 116.6 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C3 121.0(3) . . ?
C12 C11 C3 118.9(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C1 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C1 C13 H13 120.1 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 127.7(2) . . ?
O1 C18 C18 111.24(12) . 10 ?
C19 C18 C18 121.09(15) . 10 ?
C18 C19 C20 118.0(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C20 C20 C19 120.92(17) 10 . ?
C20 C20 H20 119.5 10 . ?
C19 C20 H20 119.5 . . ?
C1 N1 C14 121.8(3) . . ?
C1 N1 C15 122.9(4) . . ?
C14 N1 C15 115.3(3) . . ?
C6 N2 C16 122.2(3) . . ?
C6 N2 C17 121.9(3) . . ?
C16 N2 C17 115.9(3) . . ?
C18 O1 B1 105.33(16) . . ?

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
N1 C1 C2 C3 180.000(0) . . . . ?
C13 C1 C2 C3 0.000(0) . . . . ?
C1 C2 C3 C11 0.000(0) . . . . ?
C1 C2 C3 B1 180.000(0) . . . . ?
O1 B1 C3 C2 56.72(16) 10 . . . ?
O1 B1 C3 C2 -56.72(16) . . . . ?
C4 B1 C3 C2 180.000(0) . . . . ?
O1 B1 C3 C11 -123.28(16) 10 . . . ?
O1 B1 C3 C11 123.28(16) . . . . ?
C4 B1 C3 C11 0.000(0) . . . . ?
O1 B1 C4 C5 -55.78(15) 10 . . . ?
O1 B1 C4 C5 55.78(15) . . . . ?
C3 B1 C4 C5 180.000(0) . . . . ?
O1 B1 C4 C9 124.22(15) 10 . . . ?
O1 B1 C4 C9 -124.22(15) . . . . ?
C3 B1 C4 C9 0.000(0) . . . . ?
C9 C4 C5 C6 0.000(1) . . . . ?
B1 C4 C5 C6 180.000(0) . . . . ?
C4 C5 C6 N2 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
N2 C6 C7 C8 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C8 C9 C10 180.000(0) . . . . ?
C7 C8 C9 C4 0.000(1) . . . . ?
C5 C4 C9 C10 180.000(0) . . . . ?
B1 C4 C9 C10 0.000(0) . . . . ?
C5 C4 C9 C8 0.000(1) . . . . ?
B1 C4 C9 C8 180.000(0) . . . . ?
C8 C9 C10 C11 180.000(0) . . . . ?
C4 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 C12 180.000(0) . . . . ?
C9 C10 C11 C3 0.000(0) . . . . ?
C2 C3 C11 C10 180.000(0) . . . . ?
B1 C3 C11 C10 0.000(0) . . . . ?
C2 C3 C11 C12 0.000(0) . . . . ?
B1 C3 C11 C12 180.000(0) . . . . ?
C10 C11 C12 C13 180.000(0) . . . . ?
C3 C11 C12 C13 0.000(0) . . . . ?
C11 C12 C13 C1 0.000(0) . . . . ?
N1 C1 C13 C12 180.000(0) . . . . ?
C2 C1 C13 C12 0.000(0) . . . . ?
O1 C18 C19 C20 -177.67(19) . . . . ?
C18 C18 C19 C20 1.2(3) 10 . . . ?
C18 C19 C20 C20 -1.2(3) . . . 10 ?
C13 C1 N1 C14 180.000(0) . . . . ?
C2 C1 N1 C14 0.000(0) . . . . ?
C13 C1 N1 C15 0.000(0) . . . . ?
C2 C1 N1 C15 180.000(0) . . . . ?
C7 C6 N2 C16 180.000(1) . . . . ?
C5 C6 N2 C16 0.000(1) . . . . ?
C7 C6 N2 C17 0.000(1) . . . . ?
C5 C6 N2 C17 180.000(1) . . . . ?
C19 C18 O1 B1 165.7(2) . . . . ?
C18 C18 O1 B1 -13.30(15) 10 . . . ?
O1 B1 O1 C18 20.0(2) 10 . . . ?
C4 B1 O1 C18 -96.24(19) . . . . ?
C3 B1 O1 C18 138.93(18) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.046

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 131 56 ' '
2 0.000 0.500 0.500 131 56 ' '
3 0.500 0.500 0.000 131 56 ' '
4 0.500 1.000 0.500 131 56 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The chloroform solvent molecule could not be resolved due
to extensive disorder and their assumed presence was removed from
the overall scattering by the PLATON SQUEEZE procedure [Spek (2009).
Acta Cryst. D65, 148-155].
A total of 56 e was found in each cavity (estimated volume 131 ?%A³),
corresponding to approximately one chloroform molecule per cavity.
;

_shelxl_version_number           2014-3

