# Electronic Supplementary Material (ESI) for ChemComm.
# 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl
_audit_creation_date             2013-04-12
_audit_creation_method           
;
  Olex2 1.2
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H27 B N2 O6'
_chemical_formula_sum            'C19 H27 B N2 O6'
_chemical_formula_weight         390.24
_chemical_melting_point          ?
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'
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'
B B 0.0090 0.0039 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8024(4)
_cell_length_b                   10.2502(3)
_cell_length_c                   11.0769(3)
_cell_angle_alpha                91.745(2)
_cell_angle_beta                 108.985(3)
_cell_angle_gamma                92.310(3)
_cell_volume                     1050.45(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11015
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      69.7085
_cell_measurement_theta_min      4.7736
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17227
_diffrn_reflns_theta_full        69.84
_diffrn_reflns_theta_max         69.84
_diffrn_reflns_theta_min         4.78
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3615
_reflns_number_total             3896
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3896
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0762P)²+0.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1295
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.068) H2A(0.051) H1(0.067) H2B(0.07) H3(0.059) H6(0.055)
 H9A(0.061) H9B(0.061) H10A(0.076) H10B(0.076) H11A(0.126) H11B(0.126)
 H11C(0.126) H13(0.076) H15A(0.164) H15B(0.164) H15C(0.164) H14A(0.137)
 H14B(0.137) H14C(0.137) H17(0.071) H19A(0.152) H19B(0.152) H19C(0.152)
 H18A(0.153) H18B(0.153) H18C(0.153)
 Fixed X: H2(0.8385) H2A(0.1459) H1(0.2098) H2B(0.439) H3(0.6356) H6(0.1761)
 H9A(0.3865) H9B(0.5292) H10A(0.664) H10B(0.5803) H11A(0.4886) H11B(0.4001)
 H11C(0.5504) H13(0.07) H15A(0.2433) H15B(0.1071) H15C(0.0892) H14A(0.2739)
 H14B(0.2186) H14C(0.3542) H17(-0.0084) H19A(0.2278) H19B(0.1235) H19C(0.1744)
 H18A(-0.0756) H18B(-0.1426) H18C(-0.1798)
 Fixed Y: H2(0.0651) H2A(0.1221) H1(-0.3154) H2B(-0.3893) H3(-0.2424) H6(-
 0.096) H9A(0.3633) H9B(0.3837) H10A(0.3445) H10B(0.4732) H11A(0.2379)
 H11B(0.364) H11C(0.3631) H13(0.0109) H15A(0.2092) H15B(0.1391) H15C(0.2278)
 H14A(-0.1147) H14B(-0.0833) H14C(-0.0051) H17(0.4905) H19A(0.5125)
 H19B(0.5923) H19C(0.4575) H18A(0.3638) H18B(0.493) H18C(0.3612)
 Fixed Z: H2(0.204) H2A(-0.0617) H1(0.0661) H2B(0.104) H3(0.1547) H6(0.0853)
 H9A(0.1859) H9B(0.1524) H10A(0.371) H10B(0.3563) H11A(0.4354) H11B(0.4164)
 H11C(0.5244) H13(0.3631) H15A(0.5293) H15B(0.5483) H15C(0.4319) H14A(0.4284)
 H14B(0.5433) H14C(0.5318) H17(-0.1471) H19A(-0.1518) H19B(-0.2589) H19C(-
 0.294) H18A(-0.3907) H18B(-0.3625) H18C(-0.3091)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O1 O 0.62186(9) 0.15567(8) 0.19632(9) 0.0406(2) Uani 1 1 d . . .
O2 O 0.78885(9) -0.00165(9) 0.19309(9) 0.0454(2) Uani 1 1 d . . .
H2 H 0.8385 0.0651 0.2040 0.068 Uiso 1 1 d R . .
O3 O 0.14991(13) 0.39876(10) 0.04374(10) 0.0621(3) Uani 1 1 d . . .
O4 O 0.06176(11) 0.30989(10) -0.15826(9) 0.0531(3) Uani 1 1 d . . .
O5 O 0.02074(10) 0.14479(12) 0.17317(10) 0.0595(3) Uani 1 1 d . . .
O6 O 0.23387(10) 0.09304(11) 0.31488(9) 0.0522(3) Uani 1 1 d . . .
N1 N 0.22948(11) 0.15273(10) 0.12380(10) 0.0393(3) Uani 1 1 d . . .
N2 N 0.15236(12) 0.18052(11) -0.00146(10) 0.0429(3) Uani 1 1 d . . .
H2A H 0.1459 0.1221 -0.0617 0.051 Uiso 1 1 d R . .
C1 C 0.28900(18) -0.25584(14) 0.08843(16) 0.0562(4) Uani 1 1 d . . .
H1 H 0.2098 -0.3154 0.0661 0.067 Uiso 1 1 calc R . .
C2 C 0.42623(19) -0.30021(14) 0.11018(17) 0.0584(4) Uani 1 1 d . . .
H2B H 0.4390 -0.3893 0.1040 0.070 Uiso 1 1 calc R . .
C3 C 0.54385(16) -0.21217(13) 0.14096(15) 0.0492(3) Uani 1 1 d . . .
H3 H 0.6356 -0.2424 0.1547 0.059 Uiso 1 1 calc R . .
C4 C 0.52673(13) -0.07786(12) 0.15176(11) 0.0380(3) Uani 1 1 d . . .
C5 C 0.38731(13) -0.03357(12) 0.13232(11) 0.0362(3) Uani 1 1 d . . .
C6 C 0.26863(15) -0.12454(13) 0.09952(13) 0.0461(3) Uani 1 1 d . . .
H6 H 0.1761 -0.0960 0.0853 0.055 Uiso 1 1 calc R . .
C7 C 0.37226(13) 0.10672(12) 0.14795(11) 0.0360(3) Uani 1 1 d . . .
C8 C 0.48540(13) 0.19414(12) 0.18086(12) 0.0381(3) Uani 1 1 d . . .
B1 B 0.65134(15) 0.02690(14) 0.18070(13) 0.0374(3) Uani 1 1 d . . .
C9 C 0.48541(16) 0.33776(13) 0.20696(15) 0.0505(3) Uani 1 1 d . . .
H9A H 0.3865 0.3633 0.1859 0.061 Uiso 1 1 calc R . .
H9B H 0.5292 0.3837 0.1524 0.061 Uiso 1 1 calc R . .
C10 C 0.56843(18) 0.37861(16) 0.34777(18) 0.0632(4) Uani 1 1 d U . .
H10A H 0.6640 0.3445 0.3710 0.076 Uiso 1 1 calc R . .
H10B H 0.5803 0.4732 0.3563 0.076 Uiso 1 1 calc R . .
C11 C 0.4953(3) 0.3317(2) 0.4392(2) 0.0838(6) Uani 1 1 d U . .
H11A H 0.4886 0.2379 0.4354 0.126 Uiso 1 1 calc R . .
H11B H 0.4001 0.3640 0.4164 0.126 Uiso 1 1 calc R . .
H11C H 0.5504 0.3631 0.5244 0.126 Uiso 1 1 calc R . .
C12 C 0.14929(13) 0.13028(13) 0.20251(13) 0.0425(3) Uani 1 1 d . . .
C13 C 0.16556(19) 0.05264(19) 0.40814(16) 0.0633(4) Uani 1 1 d . . .
H13 H 0.0700 0.0109 0.3631 0.076 Uiso 1 1 calc R . .
C15 C 0.1499(4) 0.1673(3) 0.4863(3) 0.1093(9) Uani 1 1 d . . .
H15A H 0.2433 0.2092 0.5293 0.164 Uiso 1 1 calc R . .
H15B H 0.1071 0.1391 0.5483 0.164 Uiso 1 1 calc R . .
H15C H 0.0892 0.2278 0.4319 0.164 Uiso 1 1 calc R . .
C14 C 0.2617(3) -0.0465(2) 0.4848(2) 0.0911(7) Uani 1 1 d . . .
H14A H 0.2739 -0.1147 0.4284 0.137 Uiso 1 1 calc R . .
H14B H 0.2186 -0.0833 0.5433 0.137 Uiso 1 1 calc R . .
H14C H 0.3542 -0.0051 0.5318 0.137 Uiso 1 1 calc R . .
C16 C 0.12473(14) 0.30656(13) -0.03160(13) 0.0430(3) Uani 1 1 d . . .
C17 C 0.02145(18) 0.43838(16) -0.20888(16) 0.0590(4) Uani 1 1 d . . .
H17 H -0.0084 0.4905 -0.1471 0.071 Uiso 1 1 calc R . .
C19 C 0.1480(3) 0.5062(3) -0.2303(3) 0.1015(8) Uani 1 1 d . . .
H19A H 0.2278 0.5125 -0.1518 0.152 Uiso 1 1 calc R . .
H19B H 0.1235 0.5923 -0.2589 0.152 Uiso 1 1 calc R . .
H19C H 0.1744 0.4575 -0.2940 0.152 Uiso 1 1 calc R . .
C18 C -0.1056(3) 0.4117(3) -0.3286(2) 0.1019(8) Uani 1 1 d . . .
H18A H -0.0756 0.3638 -0.3907 0.153 Uiso 1 1 calc R . .
H18B H -0.1426 0.4930 -0.3625 0.153 Uiso 1 1 calc R . .
H18C H -0.1798 0.3612 -0.3091 0.153 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
O1 C8 1.3681(15) . ?
O1 B1 1.3802(17) . ?
O2 H2 0.8059 . ?
O2 B1 1.3547(17) . ?
O3 C16 1.2039(17) . ?
O4 C16 1.3386(17) . ?
O4 C17 1.4655(17) . ?
O5 C12 1.2113(16) . ?
O6 C12 1.3287(16) . ?
O6 C13 1.4631(17) . ?
N1 N2 1.3917(15) . ?
N1 C7 1.4388(15) . ?
N1 C12 1.3691(17) . ?
N2 H2A 0.8674 . ?
N2 C16 1.3600(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(2) . ?
C1 C6 1.376(2) . ?
C2 H2B 0.9300 . ?
C2 C3 1.379(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.3998(18) . ?
C4 C5 1.4087(17) . ?
C4 B1 1.5384(19) . ?
C5 C6 1.4042(18) . ?
C5 C7 1.4623(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.3427(18) . ?
C8 C9 1.4915(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.542(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.498(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C15 1.481(3) . ?
C13 C14 1.501(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C19 1.486(3) . ?
C17 C18 1.504(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C8 O1 B1 122.59(10) . . ?
B1 O2 H2 109.5 . . ?
C16 O4 C17 116.42(12) . . ?
C12 O6 C13 118.00(11) . . ?
N2 N1 C7 117.30(10) . . ?
C12 N1 N2 116.05(10) . . ?
C12 N1 C7 123.06(10) . . ?
N1 N2 H2A 118.4 . . ?
C16 N2 N1 119.48(11) . . ?
C16 N2 H2A 119.6 . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.72(13) . . ?
C1 C2 H2B 120.0 . . ?
C3 C2 C1 119.94(13) . . ?
C3 C2 H2B 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.79(13) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.01(12) . . ?
C3 C4 B1 123.99(12) . . ?
C5 C4 B1 116.98(11) . . ?
C4 C5 C7 118.18(11) . . ?
C6 C5 C4 119.38(12) . . ?
C6 C5 C7 122.44(12) . . ?
C1 C6 C5 120.14(13) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C5 118.30(10) . . ?
C8 C7 N1 118.88(11) . . ?
C8 C7 C5 122.80(11) . . ?
O1 C8 C9 111.27(10) . . ?
C7 C8 O1 120.82(11) . . ?
C7 C8 C9 127.90(12) . . ?
O1 B1 C4 118.41(11) . . ?
O2 B1 O1 118.57(12) . . ?
O2 B1 C4 123.02(11) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.20(12) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.69(14) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O6 125.81(12) . . ?
O5 C12 N1 124.28(12) . . ?
O6 C12 N1 109.89(11) . . ?
O6 C13 H13 109.3 . . ?
O6 C13 C15 110.36(16) . . ?
O6 C13 C14 104.96(14) . . ?
C15 C13 H13 109.3 . . ?
C15 C13 C14 113.37(19) . . ?
C14 C13 H13 109.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C16 O4 126.03(13) . . ?
O3 C16 N2 125.47(13) . . ?
O4 C16 N2 108.48(11) . . ?
O4 C17 H17 109.3 . . ?
O4 C17 C19 109.31(15) . . ?
O4 C17 C18 105.47(15) . . ?
C19 C17 H17 109.3 . . ?
C19 C17 C18 113.95(19) . . ?
C18 C17 H17 109.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.81 2.07 2.7459(14) 141.9 1_655
N2 H2A O2 0.87 2.15 2.9738(14) 159.0 2_655

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
O1 C8 C9 C10 -65.23(15) . . . . ?
N1 N2 C16 O3 -7.2(2) . . . . ?
N1 N2 C16 O4 174.34(11) . . . . ?
N1 C7 C8 O1 -175.59(10) . . . . ?
N1 C7 C8 C9 5.4(2) . . . . ?
N2 N1 C7 C5 -87.08(13) . . . . ?
N2 N1 C7 C8 91.40(14) . . . . ?
N2 N1 C12 O5 -7.0(2) . . . . ?
N2 N1 C12 O6 174.13(10) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 B1 -177.60(13) . . . . ?
C3 C4 C5 C6 -1.57(18) . . . . ?
C3 C4 C5 C7 178.12(11) . . . . ?
C3 C4 B1 O1 -176.29(12) . . . . ?
C3 C4 B1 O2 2.9(2) . . . . ?
C4 C5 C6 C1 1.0(2) . . . . ?
C4 C5 C7 N1 177.87(10) . . . . ?
C4 C5 C7 C8 -0.55(18) . . . . ?
C5 C4 B1 O1 5.26(17) . . . . ?
C5 C4 B1 O2 -175.58(11) . . . . ?
C5 C7 C8 O1 2.82(19) . . . . ?
C5 C7 C8 C9 -176.17(12) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C5 C7 N1 -2.45(18) . . . . ?
C6 C5 C7 C8 179.14(12) . . . . ?
C7 N1 N2 C16 -111.46(13) . . . . ?
C7 N1 C12 O5 -165.00(13) . . . . ?
C7 N1 C12 O6 16.10(17) . . . . ?
C7 C5 C6 C1 -178.73(12) . . . . ?
C7 C8 C9 C10 113.84(16) . . . . ?
C8 O1 B1 O2 177.49(10) . . . . ?
C8 O1 B1 C4 -3.31(17) . . . . ?
C8 C9 C10 C11 -68.77(18) . . . . ?
B1 O1 C8 C7 -0.71(18) . . . . ?
B1 O1 C8 C9 178.44(11) . . . . ?
B1 C4 C5 C6 176.96(11) . . . . ?
B1 C4 C5 C7 -3.35(16) . . . . ?
C12 O6 C13 C15 -87.6(2) . . . . ?
C12 O6 C13 C14 149.87(16) . . . . ?
C12 N1 N2 C16 89.21(14) . . . . ?
C12 N1 C7 C5 70.69(15) . . . . ?
C12 N1 C7 C8 -110.83(14) . . . . ?
C13 O6 C12 O5 6.7(2) . . . . ?
C13 O6 C12 N1 -174.40(13) . . . . ?
C16 O4 C17 C19 85.30(19) . . . . ?
C16 O4 C17 C18 -151.80(16) . . . . ?
C17 O4 C16 O3 0.6(2) . . . . ?
C17 O4 C16 N2 179.03(11) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 970847'
