# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Neil Champness'
_publ_contact_author_email       neil.champness@nottingham.ac.uk
loop_
_publ_author_name
N.Champness
D.Kays

data_bjsona
_database_code_depnum_ccdc_archive 'CCDC 836231'
#TrackingRef '- Champness and Kays.CIF'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.050 -0.001 -0.001 5463 2016 'partially-occupied molecule'
_platon_squeeze_details          
;
The residual electron density is attributed to three overlapping molecules,
of the same composition as the fully-occupied molecules, and each of
occupancy 0.25.
;

_refine_special_details          
;
The structure contains partially-occupied molecules of the same
composition as the fully-occupied molecules. These could not be modelled
in terms of discrete atoms sites, so PLATON SQUEEZE was used to generate
a set of diffraction intensities with the contribution from this region
removed.
Similarity restraints were applied between molecules.
Rigid-bond restraints were applied to the entire structure.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 B N2 O2'
_chemical_formula_weight         338.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   25.1377(7)
_cell_length_b                   25.1377(7)
_cell_length_c                   27.1775(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17173.5(8)
_cell_formula_units_Z            44
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4944
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      74.47

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             7744
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.62
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus copper tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19436
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.104
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         74.64
_reflns_number_total             8505
_reflns_number_gt                4628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  
'enCIFer( Allen et al., 2004); PLATON (Spek, 2009)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.088P)^2^] where P=(Fo^2^+2Fc^2^)/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         8505
_refine_ls_number_parameters     469
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.186
_refine_ls_wR_factor_gt          0.170
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_restrained_S_all      0.94
_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
B1A B 0.85544(7) 0.55430(6) -0.08213(6) 0.0284(4) Uani 1 1 d DU . .
N11A N 0.84450(5) 0.61502(5) -0.08299(4) 0.0318(3) Uani 1 1 d DU . .
C12A C 0.82437(6) 0.64551(6) -0.04473(5) 0.0277(4) Uani 1 1 d DU . .
C13A C 0.82370(7) 0.69877(6) -0.06065(6) 0.0351(4) Uani 1 1 d DU . .
H13A H 0.8128 0.7287 -0.0418 0.042 Uiso 1 1 calc R . .
C14A C 0.84159(8) 0.69968(7) -0.10843(6) 0.0429(5) Uani 1 1 d DU . .
H14A H 0.8448 0.7301 -0.1290 0.051 Uiso 1 1 calc R . .
C15A C 0.85404(7) 0.64761(6) -0.12083(6) 0.0397(5) Uani 1 1 d DU . .
H15A H 0.8675 0.6366 -0.1519 0.048 Uiso 1 1 calc R . .
N21A N 0.83946(5) 0.53656(5) -0.02908(4) 0.0270(3) Uani 1 1 d DU . .
C22A C 0.81787(6) 0.56807(5) 0.00804(5) 0.0251(4) Uani 1 1 d DU . .
C23A C 0.80674(6) 0.53463(6) 0.04789(5) 0.0302(4) Uani 1 1 d DU . .
H23A H 0.7914 0.5452 0.0783 0.036 Uiso 1 1 calc R . .
C24A C 0.82177(6) 0.48415(6) 0.03548(5) 0.0325(4) Uani 1 1 d DU . .
H24A H 0.8193 0.4533 0.0556 0.039 Uiso 1 1 calc R . .
C25A C 0.84150(6) 0.48663(6) -0.01258(5) 0.0311(4) Uani 1 1 d DU . .
H25A H 0.8545 0.4571 -0.0308 0.037 Uiso 1 1 calc R . .
C31A C 0.80980(6) 0.62254(6) 0.00025(5) 0.0283(4) Uani 1 1 d DU . .
C32A C 0.78746(6) 0.65596(6) 0.03965(5) 0.0288(4) Uani 1 1 d DU . .
C33A C 0.74342(6) 0.68914(6) 0.02981(5) 0.0318(4) Uani 1 1 d DU . .
H33A H 0.7285 0.6904 -0.0023 0.038 Uiso 1 1 calc R . .
C34A C 0.72223(7) 0.71958(6) 0.06700(5) 0.0333(4) Uani 1 1 d DU . .
H34A H 0.6922 0.7414 0.0606 0.040 Uiso 1 1 calc R . .
C35A C 0.74393(7) 0.71872(6) 0.11326(6) 0.0368(4) Uani 1 1 d DU . .
H35A H 0.7290 0.7400 0.1386 0.044 Uiso 1 1 calc R . .
C36A C 0.78732(7) 0.68707(6) 0.12312(6) 0.0373(4) Uani 1 1 d DU . .
H36A H 0.8026 0.6870 0.1551 0.045 Uiso 1 1 calc R . .
C37A C 0.80862(7) 0.65559(6) 0.08680(5) 0.0317(4) Uani 1 1 d DU . .
H37A H 0.8381 0.6333 0.0940 0.038 Uiso 1 1 calc R . .
O41A O 0.82267(4) 0.52579(4) -0.11906(3) 0.0263(3) Uani 1 1 d DU . .
C42A C 0.85718(6) 0.49598(6) -0.14651(5) 0.0261(4) Uani 1 1 d DU . .
C43A C 0.84549(6) 0.46320(6) -0.18511(5) 0.0291(4) Uani 1 1 d DU . .
H43A H 0.8100 0.4587 -0.1964 0.035 Uiso 1 1 calc R . .
C44A C 0.88807(6) 0.43640(6) -0.20747(5) 0.0310(4) Uani 1 1 d DU . .
H44A H 0.8812 0.4127 -0.2339 0.037 Uiso 1 1 calc R . .
C45A C 0.93978(6) 0.44380(6) -0.19183(5) 0.0324(4) Uani 1 1 d DU . .
H45A H 0.9678 0.4250 -0.2075 0.039 Uiso 1 1 calc R . .
C46A C 0.95141(6) 0.47885(6) -0.15305(5) 0.0319(4) Uani 1 1 d DU . .
H46A H 0.9870 0.4847 -0.1426 0.038 Uiso 1 1 calc R . .
C47A C 0.90942(6) 0.50455(6) -0.13071(5) 0.0281(4) Uani 1 1 d DU . .
O48A O 0.91077(4) 0.54089(4) -0.09324(4) 0.0306(3) Uani 1 1 d DU . .
B1B B 1.28700(7) 0.62172(6) 0.20706(6) 0.0279(4) Uani 1 1 d DU . .
N11B N 1.23791(5) 0.65805(5) 0.20499(4) 0.0266(3) Uani 1 1 d DU . .
C12B C 1.20374(6) 0.66404(6) 0.16527(5) 0.0253(4) Uani 1 1 d DU . .
C13B C 1.16379(6) 0.70056(6) 0.17896(5) 0.0300(4) Uani 1 1 d DU . .
H13B H 1.1350 0.7121 0.1590 0.036 Uiso 1 1 calc R . .
C14B C 1.17411(6) 0.71645(6) 0.22665(5) 0.0317(4) Uani 1 1 d DU . .
H14B H 1.1541 0.7412 0.2455 0.038 Uiso 1 1 calc R . .
C15B C 1.21964(7) 0.68922(6) 0.24194(6) 0.0346(4) Uani 1 1 d DU . .
H15B H 1.2354 0.6921 0.2736 0.042 Uiso 1 1 calc R . .
N21B N 1.29340(5) 0.59951(5) 0.15476(4) 0.0278(3) Uani 1 1 d DU . .
C22B C 1.25827(6) 0.60525(6) 0.11540(5) 0.0256(4) Uani 1 1 d DU . .
C23B C 1.27633(6) 0.57387(6) 0.07607(5) 0.0291(4) Uani 1 1 d DU . .
H23B H 1.2594 0.5699 0.0450 0.035 Uiso 1 1 calc R . .
C24B C 1.32272(6) 0.54998(7) 0.09039(6) 0.0347(4) Uani 1 1 d DU . .
H24B H 1.3444 0.5270 0.0712 0.042 Uiso 1 1 calc R . .
C25B C 1.33205(6) 0.56629(6) 0.13962(5) 0.0346(4) Uani 1 1 d DU . .
H25B H 1.3614 0.5553 0.1591 0.041 Uiso 1 1 calc R . .
C31B C 1.21315(6) 0.63768(6) 0.12078(5) 0.0259(4) Uani 1 1 d DU . .
C32B C 1.17528(6) 0.64363(6) 0.07944(5) 0.0277(4) Uani 1 1 d DU . .
C33B C 1.12104(6) 0.63245(7) 0.08636(6) 0.0358(4) Uani 1 1 d DU . .
H33B H 1.1085 0.6223 0.1180 0.043 Uiso 1 1 calc R . .
C34B C 1.08574(7) 0.63609(8) 0.04755(6) 0.0425(5) Uani 1 1 d DU . .
H34B H 1.0493 0.6274 0.0522 0.051 Uiso 1 1 calc R . .
C35B C 1.10368(7) 0.65248(7) 0.00194(6) 0.0377(5) Uani 1 1 d DU . .
H35B H 1.0794 0.6556 -0.0247 0.045 Uiso 1 1 calc R . .
C36B C 1.15646(6) 0.66423(6) -0.00494(5) 0.0330(4) Uani 1 1 d DU . .
H36B H 1.1683 0.6757 -0.0364 0.040 Uiso 1 1 calc R . .
C37B C 1.19272(6) 0.65957(6) 0.03326(5) 0.0294(4) Uani 1 1 d DU . .
H37B H 1.2293 0.6672 0.0279 0.035 Uiso 1 1 calc R . .
O41B O 1.33603(4) 0.65129(4) 0.22243(4) 0.0336(3) Uani 1 1 d DU . .
C42B C 1.35644(6) 0.62420(6) 0.26150(5) 0.0312(4) Uani 1 1 d DU . .
C43B C 1.40261(6) 0.63447(7) 0.28674(6) 0.0391(5) Uani 1 1 d DU . .
H43B H 1.4248 0.6637 0.2784 0.047 Uiso 1 1 calc R . .
C44B C 1.41550(7) 0.59990(8) 0.32538(6) 0.0446(5) Uani 1 1 d DU . .
H44B H 1.4479 0.6052 0.3427 0.053 Uiso 1 1 calc R . .
C45B C 1.38315(7) 0.55875(8) 0.33909(6) 0.0440(5) Uani 1 1 d DU . .
H45B H 1.3926 0.5371 0.3664 0.053 Uiso 1 1 calc R . .
C46B C 1.33569(6) 0.54812(7) 0.31295(5) 0.0326(4) Uani 1 1 d DU . .
H46B H 1.3131 0.5193 0.3215 0.039 Uiso 1 1 calc R . .
C47B C 1.32402(6) 0.58162(6) 0.27453(5) 0.0289(4) Uani 1 1 d DU . .
O48B O 1.28064(4) 0.57897(4) 0.24371(3) 0.0283(3) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1A 0.0320(8) 0.0293(8) 0.0239(7) -0.0037(7) 0.0004(7) -0.0043(7)
N11A 0.0391(7) 0.0306(6) 0.0257(6) 0.0011(5) 0.0029(6) -0.0035(6)
C12A 0.0361(8) 0.0281(7) 0.0189(6) -0.0018(6) 0.0006(6) -0.0018(6)
C13A 0.0348(8) 0.0312(8) 0.0395(8) -0.0046(7) -0.0008(7) -0.0017(7)
C14A 0.0584(11) 0.0308(8) 0.0395(8) 0.0101(7) 0.0078(8) -0.0072(8)
C15A 0.0541(10) 0.0341(8) 0.0308(8) 0.0012(7) 0.0083(8) -0.0087(8)
N21A 0.0328(6) 0.0258(6) 0.0223(5) -0.0034(5) 0.0013(5) 0.0003(5)
C22A 0.0317(7) 0.0290(7) 0.0147(6) -0.0029(5) -0.0009(6) -0.0018(6)
C23A 0.0349(8) 0.0348(8) 0.0210(7) -0.0011(6) -0.0018(6) 0.0010(7)
C24A 0.0330(8) 0.0318(8) 0.0327(8) 0.0033(7) -0.0036(7) -0.0032(7)
C25A 0.0346(8) 0.0267(7) 0.0320(8) -0.0035(6) 0.0008(7) -0.0016(6)
C31A 0.0322(7) 0.0317(7) 0.0211(6) -0.0036(6) -0.0051(6) -0.0024(6)
C32A 0.0385(8) 0.0266(7) 0.0213(6) -0.0020(6) -0.0031(6) -0.0026(6)
C33A 0.0371(8) 0.0344(8) 0.0238(7) -0.0005(6) -0.0028(6) -0.0017(7)
C34A 0.0395(8) 0.0294(8) 0.0311(7) 0.0000(7) 0.0027(7) 0.0043(7)
C35A 0.0471(9) 0.0297(8) 0.0337(8) -0.0060(7) 0.0018(7) 0.0002(7)
C36A 0.0509(9) 0.0341(8) 0.0270(7) -0.0001(7) -0.0031(7) -0.0038(8)
C37A 0.0410(8) 0.0307(8) 0.0236(7) -0.0039(6) -0.0028(7) 0.0036(7)
O41A 0.0296(5) 0.0289(5) 0.0202(4) -0.0046(4) 0.0012(4) -0.0004(4)
C42A 0.0328(7) 0.0277(7) 0.0177(6) -0.0004(6) 0.0026(6) -0.0004(6)
C43A 0.0365(8) 0.0320(8) 0.0188(6) 0.0037(6) 0.0037(6) -0.0019(7)
C44A 0.0444(8) 0.0255(7) 0.0231(7) -0.0012(6) 0.0044(7) 0.0007(7)
C45A 0.0380(8) 0.0323(8) 0.0267(7) -0.0016(6) 0.0094(7) 0.0019(7)
C46A 0.0296(7) 0.0388(8) 0.0273(7) 0.0014(7) 0.0041(6) -0.0012(7)
C47A 0.0380(8) 0.0265(7) 0.0197(6) 0.0023(6) 0.0042(6) -0.0023(6)
O48A 0.0299(5) 0.0336(5) 0.0284(5) -0.0041(5) 0.0012(4) -0.0047(4)
B1B 0.0330(8) 0.0263(8) 0.0244(7) 0.0011(7) -0.0033(7) -0.0022(7)
N11B 0.0326(6) 0.0246(6) 0.0226(5) -0.0026(5) 0.0017(5) -0.0014(5)
C12B 0.0287(7) 0.0257(7) 0.0217(6) 0.0002(6) 0.0000(6) -0.0013(6)
C13B 0.0326(8) 0.0297(7) 0.0276(7) 0.0021(6) -0.0020(6) -0.0011(6)
C14B 0.0377(8) 0.0273(7) 0.0300(7) -0.0034(6) 0.0029(7) 0.0047(7)
C15B 0.0431(9) 0.0327(8) 0.0280(7) -0.0051(7) -0.0022(7) -0.0027(7)
N21B 0.0286(6) 0.0294(6) 0.0253(6) 0.0002(5) 0.0014(5) 0.0005(5)
C22B 0.0304(7) 0.0252(7) 0.0211(6) 0.0003(6) 0.0022(6) -0.0018(6)
C23B 0.0388(8) 0.0308(7) 0.0178(6) -0.0036(6) 0.0030(6) -0.0030(6)
C24B 0.0360(8) 0.0370(8) 0.0312(8) -0.0053(7) 0.0046(7) 0.0017(7)
C25B 0.0350(8) 0.0359(8) 0.0328(8) -0.0001(7) -0.0053(7) 0.0040(7)
C31B 0.0269(7) 0.0260(7) 0.0249(7) 0.0005(6) 0.0011(6) -0.0048(6)
C32B 0.0336(7) 0.0271(7) 0.0223(7) -0.0035(6) -0.0014(6) 0.0027(6)
C33B 0.0380(8) 0.0404(9) 0.0290(7) 0.0011(7) -0.0023(7) -0.0070(7)
C34B 0.0365(9) 0.0563(11) 0.0346(8) -0.0035(8) -0.0050(7) -0.0023(8)
C35B 0.0416(9) 0.0434(9) 0.0280(8) -0.0051(7) -0.0065(7) 0.0080(8)
C36B 0.0444(9) 0.0298(8) 0.0248(7) 0.0015(6) 0.0018(7) 0.0050(7)
C37B 0.0314(7) 0.0298(7) 0.0269(7) -0.0008(6) 0.0029(6) 0.0007(6)
O41B 0.0357(6) 0.0373(6) 0.0278(5) 0.0009(5) -0.0040(5) -0.0055(5)
C42B 0.0292(7) 0.0394(8) 0.0250(7) -0.0068(6) -0.0029(6) 0.0024(7)
C43B 0.0316(8) 0.0477(10) 0.0381(8) -0.0097(8) -0.0043(7) 0.0040(7)
C44B 0.0318(8) 0.0652(11) 0.0367(8) -0.0101(8) -0.0078(7) 0.0104(8)
C45B 0.0405(9) 0.0615(11) 0.0301(8) -0.0055(8) -0.0054(7) 0.0153(8)
C46B 0.0365(8) 0.0380(8) 0.0233(7) -0.0018(6) -0.0028(6) 0.0101(7)
C47B 0.0307(7) 0.0361(8) 0.0198(6) -0.0039(6) -0.0019(6) 0.0078(6)
O48B 0.0340(5) 0.0307(5) 0.0203(5) 0.0001(4) -0.0058(4) -0.0018(4)

_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
B1A O41A 1.483(2) . ?
B1A O48A 1.462(2) . ?
B1A N11A 1.551(2) . ?
B1A N21A 1.562(2) . ?
N11A C15A 1.336(2) . ?
N11A C12A 1.3874(18) . ?
C12A C31A 1.4006(19) . ?
C12A C13A 1.407(2) . ?
C13A C14A 1.374(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.387(2) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N21A C25A 1.3338(19) . ?
N21A C22A 1.3926(17) . ?
C22A C23A 1.3991(19) . ?
C22A C31A 1.400(2) . ?
C23A C24A 1.366(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.398(2) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C31A C32A 1.4723(19) . ?
C32A C37A 1.3875(19) . ?
C32A C33A 1.412(2) . ?
C33A C34A 1.375(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.371(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.376(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.374(2) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
O41A C42A 1.3680(17) . ?
C42A C43A 1.3660(19) . ?
C42A C47A 1.398(2) . ?
C43A C44A 1.403(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.380(2) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.404(2) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.379(2) . ?
C46A H46A 0.9500 . ?
C47A O48A 1.3683(17) . ?
B1B O48B 1.474(2) . ?
B1B O41B 1.498(2) . ?
B1B N11B 1.536(2) . ?
B1B N21B 1.536(2) . ?
N11B C15B 1.3539(19) . ?
N11B C12B 1.3877(18) . ?
C12B C31B 1.3989(19) . ?
C12B C13B 1.411(2) . ?
C13B C14B 1.381(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.397(2) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
N21B C25B 1.346(2) . ?
N21B C22B 1.3945(18) . ?
C22B C23B 1.4040(19) . ?
C22B C31B 1.404(2) . ?
C23B C24B 1.368(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.419(2) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C31B C32B 1.4803(19) . ?
C32B C37B 1.3886(19) . ?
C32B C33B 1.405(2) . ?
C33B C34B 1.381(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.382(2) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.372(2) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.386(2) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
O41B C42B 1.3619(18) . ?
C42B C43B 1.372(2) . ?
C42B C47B 1.391(2) . ?
C43B C44B 1.401(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.368(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.414(2) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.373(2) . ?
C46B H46B 0.9500 . ?
C47B O48B 1.3767(17) . ?

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
O48A B1A O41A 106.09(11) . . ?
O48A B1A N11A 113.11(12) . . ?
O41A B1A N11A 111.51(12) . . ?
O48A B1A N21A 111.68(12) . . ?
O41A B1A N21A 110.11(12) . . ?
N11A B1A N21A 104.43(11) . . ?
C15A N11A C12A 107.67(12) . . ?
C15A N11A B1A 125.66(13) . . ?
C12A N11A B1A 126.65(12) . . ?
N11A C12A C31A 121.45(13) . . ?
N11A C12A C13A 107.42(12) . . ?
C31A C12A C13A 131.11(13) . . ?
C14A C13A C12A 107.61(14) . . ?
C14A C13A H13A 126.2 . . ?
C12A C13A H13A 126.2 . . ?
C13A C14A C15A 106.72(14) . . ?
C13A C14A H14A 126.6 . . ?
C15A C14A H14A 126.6 . . ?
N11A C15A C14A 110.54(14) . . ?
N11A C15A H15A 124.7 . . ?
C14A C15A H15A 124.7 . . ?
C25A N21A C22A 107.86(11) . . ?
C25A N21A B1A 124.69(12) . . ?
C22A N21A B1A 127.35(11) . . ?
N21A C22A C23A 107.28(12) . . ?
N21A C22A C31A 120.20(12) . . ?
C23A C22A C31A 132.49(13) . . ?
C24A C23A C22A 108.15(13) . . ?
C24A C23A H23A 125.9 . . ?
C22A C23A H23A 125.9 . . ?
C23A C24A C25A 106.69(13) . . ?
C23A C24A H24A 126.7 . . ?
C25A C24A H24A 126.7 . . ?
N21A C25A C24A 110.02(13) . . ?
N21A C25A H25A 125.0 . . ?
C24A C25A H25A 125.0 . . ?
C22A C31A C12A 119.81(13) . . ?
C22A C31A C32A 120.21(12) . . ?
C12A C31A C32A 119.96(13) . . ?
C37A C32A C33A 118.66(13) . . ?
C37A C32A C31A 121.44(14) . . ?
C33A C32A C31A 119.90(12) . . ?
C34A C33A C32A 119.55(13) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C35A C34A C33A 120.76(15) . . ?
C35A C34A H34A 119.6 . . ?
C33A C34A H34A 119.6 . . ?
C34A C35A C36A 120.20(15) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C37A C36A C35A 120.13(15) . . ?
C37A C36A H36A 119.9 . . ?
C35A C36A H36A 119.9 . . ?
C36A C37A C32A 120.68(15) . . ?
C36A C37A H37A 119.7 . . ?
C32A C37A H37A 119.7 . . ?
C42A O41A B1A 106.34(11) . . ?
C43A C42A O41A 127.80(13) . . ?
C43A C42A C47A 122.07(13) . . ?
O41A C42A C47A 110.10(11) . . ?
C42A C43A C44A 117.26(14) . . ?
C42A C43A H43A 121.4 . . ?
C44A C43A H43A 121.4 . . ?
C45A C44A C43A 121.36(14) . . ?
C45A C44A H44A 119.3 . . ?
C43A C44A H44A 119.3 . . ?
C44A C45A C46A 120.78(14) . . ?
C44A C45A H45A 119.6 . . ?
C46A C45A H45A 119.6 . . ?
C47A C46A C45A 117.72(14) . . ?
C47A C46A H46A 121.1 . . ?
C45A C46A H46A 121.1 . . ?
O48A C47A C46A 128.44(13) . . ?
O48A C47A C42A 110.78(12) . . ?
C46A C47A C42A 120.77(13) . . ?
C47A O48A B1A 106.50(11) . . ?
O48B B1B O41B 105.23(11) . . ?
O48B B1B N21B 111.82(12) . . ?
O41B B1B N21B 110.62(12) . . ?
O48B B1B N11B 111.78(12) . . ?
O41B B1B N11B 112.09(12) . . ?
N21B B1B N11B 105.44(11) . . ?
C15B N11B C12B 107.72(12) . . ?
C15B N11B B1B 126.09(12) . . ?
C12B N11B B1B 126.17(11) . . ?
N11B C12B C31B 121.08(13) . . ?
N11B C12B C13B 107.82(12) . . ?
C31B C12B C13B 131.05(13) . . ?
C14B C13B C12B 107.59(13) . . ?
C14B C13B H13B 126.2 . . ?
C12B C13B H13B 126.2 . . ?
C13B C14B C15B 106.94(13) . . ?
C13B C14B H14B 126.5 . . ?
C15B C14B H14B 126.5 . . ?
N11B C15B C14B 109.92(13) . . ?
N11B C15B H15B 125.0 . . ?
C14B C15B H15B 125.0 . . ?
C25B N21B C22B 106.67(12) . . ?
C25B N21B B1B 125.76(12) . . ?
C22B N21B B1B 127.31(12) . . ?
N21B C22B C23B 108.74(12) . . ?
N21B C22B C31B 119.45(12) . . ?
C23B C22B C31B 131.80(13) . . ?
C24B C23B C22B 107.79(13) . . ?
C24B C23B H23B 126.1 . . ?
C22B C23B H23B 126.1 . . ?
C23B C24B C25B 106.41(14) . . ?
C23B C24B H24B 126.8 . . ?
C25B C24B H24B 126.8 . . ?
N21B C25B C24B 110.38(14) . . ?
N21B C25B H25B 124.8 . . ?
C24B C25B H25B 124.8 . . ?
C12B C31B C22B 120.10(12) . . ?
C12B C31B C32B 119.96(13) . . ?
C22B C31B C32B 119.94(12) . . ?
C37B C32B C33B 119.03(13) . . ?
C37B C32B C31B 120.81(13) . . ?
C33B C32B C31B 120.16(12) . . ?
C34B C33B C32B 120.53(14) . . ?
C34B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C33B C34B C35B 119.67(16) . . ?
C33B C34B H34B 120.2 . . ?
C35B C34B H34B 120.2 . . ?
C36B C35B C34B 120.13(15) . . ?
C36B C35B H35B 119.9 . . ?
C34B C35B H35B 119.9 . . ?
C35B C36B C37B 121.03(14) . . ?
C35B C36B H36B 119.5 . . ?
C37B C36B H36B 119.5 . . ?
C36B C37B C32B 119.58(14) . . ?
C36B C37B H37B 120.2 . . ?
C32B C37B H37B 120.2 . . ?
C42B O41B B1B 106.22(11) . . ?
O41B C42B C43B 127.91(14) . . ?
O41B C42B C47B 111.24(12) . . ?
C43B C42B C47B 120.85(14) . . ?
C42B C43B C44B 116.97(16) . . ?
C42B C43B H43B 121.5 . . ?
C44B C43B H43B 121.5 . . ?
C45B C44B C43B 122.40(16) . . ?
C45B C44B H44B 118.8 . . ?
C43B C44B H44B 118.8 . . ?
C44B C45B C46B 120.51(16) . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B H45B 119.7 . . ?
C47B C46B C45B 116.52(15) . . ?
C47B C46B H46B 121.7 . . ?
C45B C46B H46B 121.7 . . ?
C46B C47B O48B 127.02(14) . . ?
C46B C47B C42B 122.70(14) . . ?
O48B C47B C42B 110.28(12) . . ?
C47B O48B B1B 106.84(11) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.06

#=== END of CIF