# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_xstr0748
_database_code_depnum_ccdc_archive 'CCDC 1844761'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 O5, B H6 N'
_chemical_formula_sum            'C10 H26 B N O5'
_chemical_formula_weight         251.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H26 B N O5'
_chemical_oxdiff_usercomment     'Sample left for 10 months'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.42518(12)
_cell_length_b                   8.39871(16)
_cell_length_c                   20.2469(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5852(13)
_cell_angle_gamma                90
_cell_volume                     1432.13(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11522
_cell_measurement_temperature    150.04(10)
_cell_measurement_theta_max      74.1580
_cell_measurement_theta_min      5.6130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 12 0.0622
-1 5 -1 0.1360
0 -4 -10 0.0993
1 0 -1 0.0119
-1 0 1 0.0119
-3 -1 -10 0.0362
3 2 10 0.0579
-3 1 -9 0.0448

_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3288 -1.1613 12.3427 -0.8916 0.3155 -0.3248
-1.0330 5.3390 -0.7873 -0.0091 0.0012 1.0000
-0.2060 -3.6995 -9.6159 0.7524 -0.2644 -0.6034
1.0000 -0.0000 -1.0000 -0.0313 -0.1912 -0.0296
-1.0000 0.0000 1.0000 0.0313 0.1912 0.0296
-3.4000 -0.5260 -9.9831 0.9880 0.1311 0.0813
3.1270 1.7545 9.6989 -0.9801 -0.1296 0.1505
-3.4737 1.2170 -9.4856 0.9109 0.1215 0.3943

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.408
_diffrn_reflns_theta_min         4.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -14.00   1.00    5.00    --  -42.62 -57.00  90.00   25
  2  ω    -61.00 -10.00   1.00    5.00    --  -42.62 -77.00   0.00   51
  3  ω    -44.00 -14.00   1.00    5.00    --  -42.62 -77.00 -60.00   30
  4  ω    -59.00 -10.00   1.00    5.00    --  -42.62 -77.00-120.00   49
  5  ω    -68.00 -18.00   1.00    5.00    --  -42.62 -38.00-120.00   50
  6  ω    -82.00 -55.00   1.00    5.00    --  -42.62 -57.00  90.00   27
  7  ω    -99.00 -72.00   1.00    5.00    --  -42.62 -77.00   0.00   27
  8  ω   -119.00 -85.00   1.00    5.00    --  -42.62 -77.00 -60.00   34
  9  ω   -118.00 -71.00   1.00    5.00    --  -42.62 -77.00-120.00   47
 10  ω   -119.00 -10.00   1.00    5.00    --  -42.62 -77.00-180.00  109
 11  ω      2.00  50.00   1.00    5.00    --   42.62 -99.00 -60.00   48
 12  ω     23.00  98.00   1.00    5.00    --   42.62-125.00  30.00   75
 13  ω     32.00 138.00   1.00   30.00    --  107.94 -77.00  60.00  106
 14  ω     79.00 160.00   1.00   30.00    --  107.94  61.00 -30.00   81
 15  ω    115.00 142.00   1.00   30.00    --  107.94  77.00-150.00   27
 16  ω     79.00 123.00   1.00   30.00    --  107.94  61.00 -90.00   44
 17  ω     76.00 167.00   1.00   30.00    --  107.94  77.00-180.00   91
 18  ω     79.00 110.00   1.00   30.00    --  107.94  61.00-150.00   31
 19  ω     75.00 177.00   1.00   30.00    --  107.94  77.00 -90.00  102
 20  ω    115.00 178.00   1.00   30.00    --  107.94  77.00  90.00   63
 21  ω    114.00 178.00   1.00   30.00    --  107.94  77.00 120.00   64
 22  ω     81.00 145.00   1.00   30.00    --  107.94  55.00 174.43   64
 23  ω     80.00 105.00   1.00   30.00    --  107.94  61.00  60.00   25
 24  ω     77.00 103.00   1.00   30.00    --  107.94  70.00  29.82   26
 25  ω     75.00 101.00   1.00   30.00    --  107.94  77.00  30.00   26
 26  ω     79.00 109.00   1.00   30.00    --  107.94  61.00   0.00   30
 27  ω     75.00 101.00   1.00   30.00    --  107.94  77.00  60.00   26
 28  ω     79.00 150.00   1.00   30.00    --  107.94  68.00  62.83   71
 29  ω     79.00 107.00   1.00   30.00    --  107.94  61.00 150.00   28
 30  ω     80.00 108.00   1.00   30.00    --  107.94  58.00 125.12   28
 31  ω     75.00 101.00   1.00   30.00    --  107.94  77.00 120.00   26
 32  ω     76.00 103.00   1.00   30.00    --  107.94  73.00 162.96   27
 33  ω     75.00 101.00   1.00   30.00    --  107.94  77.00  90.00   26
 34  ω     77.00 103.00   1.00   30.00    --  107.94  70.00  87.57   26
 35  ω     75.00 143.00   1.00   30.00    --  107.94  77.00   0.00   68
 36  ω     79.00 176.00   1.00   30.00    --  107.94  61.00-120.00   97
 37  ω     82.00 173.00   1.00   30.00    --  107.94 146.00  -6.00   91
 38  ω     76.00 102.00   1.00   30.00    --  107.94  75.00-127.28   26
 39  ω     75.00 101.00   1.00   30.00    --  107.94  77.00-120.00   26
 40  ω     75.00 102.00   1.00   30.00    --  107.94  77.00-150.00   27
 41  ω     76.00 104.00   1.00   30.00    --  107.94  74.00 -76.61   28
 42  ω     75.00 102.00   1.00   30.00    --  107.94  77.00 -60.00   27
 43  ω     75.00 178.00   1.00   30.00    --  107.94  77.00 -30.00  103
 44  ω     23.00  74.00   1.00    5.00    --   42.62-125.00 109.00   51
 45  ω     32.00 108.00   1.00   30.00    --  107.94 -95.00  30.00   76
 46  ω     26.00 104.00   1.00   30.00    --  107.94 -95.00 -60.00   78
 47  ω    -70.00  31.00   1.00    5.00    --  -42.62  57.00-150.00  101
 48  ω   -116.00 -12.00   1.00    5.00    --  -42.62 -77.00  90.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0959724000
_diffrn_orient_matrix_UB_12      -0.0298225000
_diffrn_orient_matrix_UB_13      -0.0647124000
_diffrn_orient_matrix_UB_21      -0.1515008000
_diffrn_orient_matrix_UB_22      -0.0232435000
_diffrn_orient_matrix_UB_23      0.0396855000
_diffrn_orient_matrix_UB_31      -0.0352321000
_diffrn_orient_matrix_UB_32      0.1796470000
_diffrn_orient_matrix_UB_33      -0.0056156000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2622
_reflns_number_total             2909
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²+0.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), B1(H1F,H1G,H1H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.58303(15) 0.46202(16) 0.34912(6) 0.0426(3) Uani 1 1 d . . . . .
O2 O 0.32651(14) 0.57133(15) 0.42947(6) 0.0397(3) Uani 1 1 d . . . . .
O3 O 0.15378(15) 0.84876(17) 0.39568(6) 0.0443(3) Uani 1 1 d . . . . .
O4 O 0.28318(14) 1.08578(16) 0.31468(6) 0.0404(3) Uani 1 1 d . . . . .
O5 O 0.54678(17) 0.99926(16) 0.23507(8) 0.0499(4) Uani 1 1 d . . . . .
C1 C 0.7492(2) 0.4496(3) 0.34177(10) 0.0475(5) Uani 1 1 d . . . . .
H1A H 0.7839 0.3380 0.3484 0.057 Uiso 1 1 calc R . . . .
H1B H 0.8056 0.5172 0.3749 0.057 Uiso 1 1 calc R . . . .
C2 C 0.5342(3) 0.3894(3) 0.40944(9) 0.0510(5) Uani 1 1 d . . . . .
H2A H 0.5917 0.4393 0.4474 0.061 Uiso 1 1 calc R . . . .
H2B H 0.5613 0.2747 0.4090 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3620(3) 0.4086(2) 0.41708(10) 0.0499(5) Uani 1 1 d . . . . .
H3A H 0.3048 0.3729 0.3763 0.060 Uiso 1 1 calc R . . . .
H3B H 0.3265 0.3421 0.4543 0.060 Uiso 1 1 calc R . . . .
C4 C 0.1653(2) 0.5931(3) 0.44439(10) 0.0484(5) Uani 1 1 d . . . . .
H4A H 0.1401 0.5314 0.4844 0.058 Uiso 1 1 calc R . . . .
H4B H 0.0970 0.5535 0.4073 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1324(2) 0.7651(3) 0.45574(10) 0.0516(5) Uani 1 1 d . . . . .
H5A H 0.0222 0.7791 0.4705 0.062 Uiso 1 1 calc R . . . .
H5B H 0.2057 0.8072 0.4906 0.062 Uiso 1 1 calc R . . . .
C6 C 0.1077(2) 1.0121(3) 0.39861(11) 0.0521(5) Uani 1 1 d . . . . .
H6A H 0.1775 1.0700 0.4306 0.063 Uiso 1 1 calc R . . . .
H6B H -0.0031 1.0207 0.4133 0.063 Uiso 1 1 calc R . . . .
C7 C 0.1213(2) 1.0827(2) 0.33124(11) 0.0486(5) Uani 1 1 d . . . . .
H7A H 0.0599 1.0181 0.2986 0.058 Uiso 1 1 calc R . . . .
H7B H 0.0776 1.1921 0.3307 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3082(2) 1.1460(2) 0.24968(9) 0.0452(5) Uani 1 1 d . . . . .
H8A H 0.2605 1.2532 0.2450 0.054 Uiso 1 1 calc R . . . .
H8B H 0.2570 1.0750 0.2164 0.054 Uiso 1 1 calc R . . . .
C9 C 0.4813(2) 1.1545(2) 0.23886(9) 0.0433(4) Uani 1 1 d . . . . .
H9A H 0.5006 1.2128 0.1973 0.052 Uiso 1 1 calc R . . . .
H9B H 0.5339 1.2137 0.2757 0.052 Uiso 1 1 calc R . . . .
C10 C 0.7141(2) 1.0033(3) 0.22631(11) 0.0525(5) Uani 1 1 d . . . . .
H10A H 0.7679 0.9329 0.2591 0.063 Uiso 1 1 calc R . . . .
H10B H 0.7540 1.1131 0.2334 0.063 Uiso 1 1 calc R . . . .
N1 N 0.51626(19) 0.8321(2) 0.36755(10) 0.0522(5) Uani 1 1 d . . . . .
H1C H 0.4299 0.8643 0.3900 0.078 Uiso 1 1 calc GR . . . .
H1D H 0.5155 0.7242 0.3638 0.078 Uiso 1 1 calc GR . . . .
H1E H 0.5134 0.8766 0.3265 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.6739(3) 0.8871(4) 0.40648(16) 0.0653(8) Uani 1 1 d . . . . .
H1F H 0.6860 1.0027 0.4025 0.098 Uiso 1 1 calc GR . . . .
H1G H 0.7659 0.8340 0.3877 0.098 Uiso 1 1 calc GR . . . .
H1H H 0.6667 0.8584 0.4532 0.098 Uiso 1 1 calc GR . . . .


_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 C1 1.416(2) . ?
O1 C2 1.435(2) . ?
O2 C3 1.423(2) . ?
O2 C4 1.412(2) . ?
O3 C5 1.420(3) . ?
O3 C6 1.427(3) . ?
O4 C7 1.414(2) . ?
O4 C8 1.431(2) . ?
O5 C9 1.419(2) . ?
O5 C10 1.426(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C10 1.491(3) 2_645 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.472(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.490(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.495(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.482(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C1 1.491(3) 2_655 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N1 B1 1.594(3) . ?
B1 H1F 0.9800 . ?
B1 H1G 0.9800 . ?
B1 H1H 0.9800 . ?

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
C1 O1 C2 111.43(15) . . ?
C4 O2 C3 111.73(15) . . ?
C5 O3 C6 113.49(16) . . ?
C7 O4 C8 113.10(15) . . ?
C9 O5 C10 111.82(15) . . ?
O1 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
O1 C1 C10 107.79(16) . 2_645 ?
H1A C1 H1B 108.5 . . ?
C10 C1 H1A 110.1 2_645 . ?
C10 C1 H1B 110.1 2_645 . ?
O1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
O1 C2 C3 110.44(16) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
O2 C3 C2 109.62(16) . . ?
O2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
O2 C4 C5 110.05(15) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
O3 C5 C4 108.61(15) . . ?
O3 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
O3 C6 H6A 110.0 . . ?
O3 C6 H6B 110.0 . . ?
O3 C6 C7 108.39(15) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
O4 C7 C6 108.81(15) . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O4 C8 H8A 109.9 . . ?
O4 C8 H8B 109.9 . . ?
O4 C8 C9 108.89(14) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
O5 C9 C8 110.42(15) . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 C1 109.79(17) . 2_655 ?
O5 C10 H10A 109.7 . . ?
O5 C10 H10B 109.7 . . ?
C1 C10 H10A 109.7 2_655 . ?
C1 C10 H10B 109.7 2_655 . ?
H10A C10 H10B 108.2 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
B1 N1 H1C 109.5 . . ?
B1 N1 H1D 109.5 . . ?
B1 N1 H1E 109.5 . . ?
N1 B1 H1F 109.5 . . ?
N1 B1 H1G 109.5 . . ?
N1 B1 H1H 109.5 . . ?
H1F B1 H1G 109.5 . . ?
H1F B1 H1H 109.5 . . ?
H1G B1 H1H 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
O1 C2 C3 O2 -69.5(2) . . . . ?
O2 C4 C5 O3 65.15(19) . . . . ?
O3 C6 C7 O4 -66.42(19) . . . . ?
O4 C8 C9 O5 68.79(19) . . . . ?
O5 C10 C1 O1 177.56(16) . . 2_655 2_655 ?
C1 O1 C2 C3 178.08(16) . . . . ?
C2 O1 C1 C10 170.91(17) . . . 2_645 ?
C3 O2 C4 C5 -178.92(16) . . . . ?
C4 O2 C3 C2 -173.47(15) . . . . ?
C5 O3 C6 C7 -174.77(15) . . . . ?
C6 O3 C5 C4 173.16(15) . . . . ?
C7 O4 C8 C9 176.24(15) . . . . ?
C8 O4 C7 C6 177.73(15) . . . . ?
C9 O5 C10 C1 -109.60(19) . . . 2_655 ?
C10 O5 C9 C8 -178.54(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_exp_1065
_database_code_depnum_ccdc_archive 'CCDC 1844762'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2017-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H20 O5, B H6 N'
_chemical_formula_sum            'C10 H26 B N O5'
_chemical_formula_weight         251.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         '(CH2CH2O)5 BH3NH3'
_chemical_oxdiff_usercomment     'RT study for PXRD comparison'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4668(7)
_cell_length_b                   8.4576(8)
_cell_length_c                   20.568(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.676(9)
_cell_angle_gamma                90
_cell_volume                     1472.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2024
_cell_measurement_temperature    295.
_cell_measurement_theta_max      50.3880
_cell_measurement_theta_min      5.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 1 0.0132
-5 -1 -1 0.0132
1 -5 1 0.0931
-1 5 -1 0.0931
1 -1 -13 0.0270
-1 1 13 0.0020
5 0 -7 0.0205

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Direct reaction of components on glass microscope slide'
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0029 1.0018 1.0026 0.1714 0.8290 0.3917
-5.0029 -1.0018 -1.0026 -0.1714 -0.8290 -0.3917
0.7622 -5.4252 0.8862 -0.1102 -0.4539 0.8842
-0.7622 5.4252 -0.8862 0.1102 0.4539 -0.8842
1.1384 -1.4708 -12.5990 0.9372 -0.2420 0.2513
-1.1384 1.4708 12.5990 -0.9372 0.2420 -0.2513
4.7292 -0.2111 -6.9216 0.7113 0.5071 0.4867

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10551
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        51.742
_diffrn_reflns_theta_max         51.742
_diffrn_reflns_theta_min         5.656
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  74.00   1.00   10.00    --    0.00  77.00 -30.00   26
  2  ω     12.00  73.00   1.00   10.00    --    0.00  77.00  30.00   61
  3  ω     29.00 133.00   1.00   20.00    --   61.95  77.00 150.00  104
  4  ω    106.00 135.00   1.00   20.00    --   61.95  77.00 120.00   29
  5  ω     79.00 138.00   1.00   20.00    --   61.95  77.00  90.00   59
  6  ω     60.00 118.00   1.00   20.00    --   61.95  77.00  30.00   58
  7  ω     76.00 121.00   1.00   20.00    --   61.95  77.00 -90.00   45
  8  ω     82.00 137.00   1.00   20.00    --   61.95  76.00-124.81   55
  9  ω     67.00 115.00   1.00   20.00    --   61.95  75.00-151.76   48
 10  ω     30.00  63.00   1.00   20.00    --   61.95  75.00-151.76   33
 11  ω     29.00  54.00   1.00   20.00    --   61.95  77.00 -90.00   25
 12  ω     29.00  59.00   1.00   20.00    --   61.95  77.00 -60.00   30
 13  ω     29.00 136.00   1.00   20.00    --   61.95  77.00 -30.00  107
 14  ω     29.00  55.00   1.00   20.00    --   61.95  77.00  30.00   26
 15  ω     30.00 131.00   1.00   20.00    --   61.95  77.00  60.00  101
 16  ω     29.00  55.00   1.00   20.00    --   61.95  77.00  90.00   26
 17  ω     30.00  57.00   1.00   20.00    --   61.95  77.00 120.00   27
 18  ω     30.00  56.00   1.00   20.00    --   61.95  77.00   0.00   26
 19  ω     30.00  56.00   1.00   20.00    --   61.95  76.00-124.81   26
 20  ω    -32.00  44.00   1.00   10.00    --    0.00  77.00 -30.00   76
 21  ω    -31.00  45.00   1.00   10.00    --    0.00  77.00 120.00   76
 22  ω    -11.00  87.00   1.00   20.00    --   61.95 -57.00  30.00   98
 23  ω     33.00 118.00   1.00   20.00    --   61.95-125.00  30.00   85
 24  ω     -9.00  90.00   1.00   20.00    --   61.95 -57.00-150.00   99
 25  ω    -11.00  95.00   1.00   20.00    --   61.95 -77.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456852000
_diffrn_orient_matrix_UB_12      0.0149777000
_diffrn_orient_matrix_UB_13      -0.0720061000
_diffrn_orient_matrix_UB_21      0.1404615000
_diffrn_orient_matrix_UB_22      0.1065770000
_diffrn_orient_matrix_UB_23      0.0194565000
_diffrn_orient_matrix_UB_31      0.1063460000
_diffrn_orient_matrix_UB_32      -0.1469277000
_diffrn_orient_matrix_UB_33      0.0068195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                920
_reflns_number_total             1618
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0957P)²+0.3193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.2091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), B1(H1F,H1G,H1H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.5894(4) 0.4606(4) 0.34960(16) 0.0831(10) Uani 1 1 d . . . . .
O2 O 0.3293(3) 0.5669(4) 0.42896(14) 0.0760(10) Uani 1 1 d . . . . .
O3 O 0.1528(3) 0.8408(4) 0.39685(16) 0.0822(11) Uani 1 1 d . . . . .
O4 O 0.2793(3) 1.0775(4) 0.31653(17) 0.0777(10) Uani 1 1 d . . . . .
O5 O 0.5393(4) 0.9979(4) 0.23382(18) 0.0989(12) Uani 1 1 d . . . . .
C1 C 0.7546(6) 0.4486(7) 0.3411(3) 0.0962(17) Uani 1 1 d . . . . .
H1A H 0.7878 0.3395 0.3464 0.115 Uiso 1 1 calc R . . . .
H1B H 0.8093 0.5121 0.3735 0.115 Uiso 1 1 calc R . . . .
C2 C 0.5407(7) 0.3900(6) 0.4094(3) 0.0977(17) Uani 1 1 d . . . . .
H2A H 0.5940 0.4414 0.4456 0.117 Uiso 1 1 calc R . . . .
H2B H 0.5695 0.2790 0.4098 0.117 Uiso 1 1 calc R . . . .
C3 C 0.3686(7) 0.4061(7) 0.4161(3) 0.0937(17) Uani 1 1 d . . . . .
H3A H 0.3161 0.3717 0.3764 0.112 Uiso 1 1 calc R . . . .
H3B H 0.3326 0.3398 0.4514 0.112 Uiso 1 1 calc R . . . .
C4 C 0.1673(6) 0.5866(7) 0.4433(3) 0.0895(17) Uani 1 1 d . . . . .
H4A H 0.1411 0.5249 0.4814 0.107 Uiso 1 1 calc R . . . .
H4B H 0.1031 0.5488 0.4072 0.107 Uiso 1 1 calc R . . . .
C5 C 0.1323(6) 0.7563(8) 0.4555(3) 0.0928(17) Uani 1 1 d . . . . .
H5A H 0.0246 0.7680 0.4703 0.111 Uiso 1 1 calc R . . . .
H5B H 0.2030 0.7973 0.4889 0.111 Uiso 1 1 calc R . . . .
C6 C 0.1092(6) 1.0026(8) 0.4003(3) 0.0983(19) Uani 1 1 d . . . . .
H6A H 0.1789 1.0576 0.4305 0.118 Uiso 1 1 calc R . . . .
H6B H 0.0021 1.0117 0.4161 0.118 Uiso 1 1 calc R . . . .
C7 C 0.1200(6) 1.0751(6) 0.3351(3) 0.0925(17) Uani 1 1 d . . . . .
H7A H 0.0581 1.0144 0.3040 0.111 Uiso 1 1 calc R . . . .
H7B H 0.0786 1.1820 0.3361 0.111 Uiso 1 1 calc R . . . .
C8 C 0.3036(6) 1.1379(6) 0.2523(3) 0.0888(16) Uani 1 1 d . . . . .
H8A H 0.2554 1.2416 0.2482 0.107 Uiso 1 1 calc R . . . .
H8B H 0.2543 1.0683 0.2206 0.107 Uiso 1 1 calc R . . . .
C9 C 0.4741(6) 1.1493(6) 0.2399(3) 0.0882(16) Uani 1 1 d . . . . .
H9A H 0.4912 1.2088 0.2003 0.106 Uiso 1 1 calc R . . . .
H9B H 0.5258 1.2049 0.2755 0.106 Uiso 1 1 calc R . . . .
C10 C 0.7066(7) 1.0036(8) 0.2234(3) 0.117(2) Uani 1 1 d . . . . .
H10A H 0.7600 0.9381 0.2555 0.140 Uiso 1 1 calc R . . . .
H10B H 0.7436 1.1113 0.2289 0.140 Uiso 1 1 calc R . . . .
N1 N 0.5155(4) 0.8350(5) 0.3709(2) 0.1033(16) Uani 1 1 d . . . . .
H1C H 0.4312 0.8738 0.3908 0.155 Uiso 1 1 calc GR . . . .
H1D H 0.5111 0.7298 0.3710 0.155 Uiso 1 1 calc GR . . . .
H1E H 0.5171 0.8696 0.3301 0.155 Uiso 1 1 calc GR . . . .
B1 B 0.6703(8) 0.8911(9) 0.4079(4) 0.121(3) Uani 1 1 d . . . . .
H1F H 0.7037 0.9910 0.3907 0.181 Uiso 1 1 calc GR . . . .
H1G H 0.7524 0.8142 0.4020 0.181 Uiso 1 1 calc GR . . . .
H1H H 0.6489 0.9021 0.4534 0.181 Uiso 1 1 calc GR . . . .


_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 C1 1.415(6) . ?
O1 C2 1.431(6) . ?
O2 C3 1.425(6) . ?
O2 C4 1.417(5) . ?
O3 C5 1.414(6) . ?
O3 C6 1.419(6) . ?
O4 C7 1.406(5) . ?
O4 C8 1.433(5) . ?
O5 C9 1.401(5) . ?
O5 C10 1.435(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C10 1.447(7) 2_645 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.472(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.487(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.479(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.472(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C1 1.447(7) 2_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 B1 1.580(7) . ?
B1 H1F 0.9600 . ?
B1 H1G 0.9600 . ?
B1 H1H 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
C1 O1 C2 111.8(4) . . ?
C4 O2 C3 112.3(4) . . ?
C5 O3 C6 114.2(4) . . ?
C7 O4 C8 113.9(4) . . ?
C9 O5 C10 112.0(4) . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C10 109.1(5) . 2_645 ?
H1A C1 H1B 108.3 . . ?
C10 C1 H1A 109.9 2_645 . ?
C10 C1 H1B 109.9 2_645 . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
O1 C2 C3 109.7(4) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
O2 C3 C2 109.8(4) . . ?
O2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
O2 C4 C5 110.1(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
O3 C5 C4 108.5(4) . . ?
O3 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
O3 C6 H6A 109.8 . . ?
O3 C6 H6B 109.8 . . ?
O3 C6 C7 109.6(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
O4 C7 C6 108.8(4) . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O4 C8 H8A 109.8 . . ?
O4 C8 H8B 109.8 . . ?
O4 C8 C9 109.6(4) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O5 C9 C8 110.2(4) . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 C1 111.2(5) . 2_655 ?
O5 C10 H10A 109.4 . . ?
O5 C10 H10B 109.4 . . ?
C1 C10 H10A 109.4 2_655 . ?
C1 C10 H10B 109.4 2_655 . ?
H10A C10 H10B 108.0 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
B1 N1 H1C 109.5 . . ?
B1 N1 H1D 109.5 . . ?
B1 N1 H1E 109.5 . . ?
N1 B1 H1F 109.5 . . ?
N1 B1 H1G 109.5 . . ?
N1 B1 H1H 109.5 . . ?
H1F B1 H1G 109.5 . . ?
H1F B1 H1H 109.5 . . ?
H1G B1 H1H 109.5 . . ?

_olex2_date_sample_data_collection 2017-06-12
_olex2_exptl_crystal_mounting_method '20um Hampton Research nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.185
_oxdiff_exptl_absorpt_empirical_full_min 0.390
