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

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#
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#                                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.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_ga_sm36
_audit_creation_date             
;
'Mon Dec 17 14:14:00 2012'
;
_audit_update_record             'Thu Feb 20 14:54:39 CET 2014'

_audit_block_code                ga_sm36
_audit_block_refno               1668
_audit_block_usercomment         'SMII132, irregular, red'


_shelxl_version_number           2014-1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H14 B2 N4, 2(C4 H8 O)'
_chemical_formula_sum            'C28 H30 B2 N4 O2'
_chemical_formula_weight         476.18
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_diffrn_ambient_temperature      110(1)
_chemical_oxdiff_formula         'C28 h30 B2 H4 O2'
_chemical_oxdiff_usercomment     'SMII132, irregular, red'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8021(4)
_cell_length_b                   11.1964(3)
_cell_length_c                   10.1080(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.025(4)
_cell_angle_gamma                90
_cell_volume                     1210.30(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_min         3.639
_diffrn_detector_area_resol_mean 7.9621
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0625871000
_diffrn_orient_matrix_UB_12      0.0197759000
_diffrn_orient_matrix_UB_13      0.0387102000
_diffrn_orient_matrix_UB_21      0.0002448000
_diffrn_orient_matrix_UB_22      0.0204847000
_diffrn_orient_matrix_UB_23      -0.0662634000
_diffrn_orient_matrix_UB_31      -0.0220327000
_diffrn_orient_matrix_UB_32      0.0565792000
_diffrn_orient_matrix_UB_33      0.0104288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2453
_reflns_number_total             3021
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.090
_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)+(0.0649P)²+0.7980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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_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
N1 N 0.23685(13) 0.18785(13) 0.12638(15) 0.0256(3) Uani 1 1 d . . . . .
H1 H 0.2596(19) 0.1297(19) 0.083(2) 0.031 Uiso 1 1 d R . . . .
N2 N 0.08370(12) 0.30482(13) 0.16758(15) 0.0253(3) Uani 1 1 d . . . . .
H2 H 0.005(2) 0.3242(18) 0.151(2) 0.030 Uiso 1 1 d R . . . .
C1 C 0.33447(14) 0.25497(14) 0.22762(16) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.45842(15) 0.23044(14) 0.26116(17) 0.0220(3) Uani 1 1 d . . . . .
H2A H 0.4803(18) 0.1625(18) 0.212(2) 0.026 Uiso 1 1 d R . . . .
C3 C 0.55345(14) 0.30063(14) 0.36244(16) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.6416(18) 0.2794(17) 0.382(2) 0.024 Uiso 1 1 d R . . . .
C4 C 0.52922(13) 0.39773(13) 0.43201(15) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.40172(13) 0.42654(13) 0.39807(15) 0.0172(3) Uani 1 1 d . . . . .
C6 C 0.30426(13) 0.35326(13) 0.29723(15) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.17655(14) 0.38006(14) 0.26348(16) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.14847(14) 0.47988(14) 0.32453(17) 0.0217(3) Uani 1 1 d . . . . .
H8 H 0.0609(19) 0.4991(18) 0.299(2) 0.026 Uiso 1 1 d R . . . .
C9 C 0.24377(14) 0.55213(14) 0.42189(17) 0.0204(3) Uani 1 1 d . . . . .
H9 H 0.2213(18) 0.6184(17) 0.462(2) 0.025 Uiso 1 1 d R . . . .
C10 C 0.36989(13) 0.52764(13) 0.46239(15) 0.0176(3) Uani 1 1 d . . . . .
B B 0.10966(18) 0.20874(18) 0.0946(2) 0.0284(4) Uani 1 1 d . . . . .
H H 0.0311(19) 0.1498(18) 0.015(2) 0.034 Uiso 1 1 d R . . . .
O21 O 0.82396(11) 0.14501(11) 0.59320(13) 0.0287(3) Uani 1 1 d . . . . .
C21 C 0.76950(18) 0.13380(18) 0.6959(2) 0.0331(4) Uani 1 1 d . . . . .
H21A H 0.754(2) 0.216(2) 0.720(2) 0.040 Uiso 1 1 d R . . . .
H21B H 0.826(2) 0.094(2) 0.783(3) 0.040 Uiso 1 1 d R . . . .
C22 C 0.65611(17) 0.05538(17) 0.6228(2) 0.0300(4) Uani 1 1 d . . . . .
H22A H 0.585(2) 0.103(2) 0.558(2) 0.036 Uiso 1 1 d R . . . .
H22B H 0.637(2) 0.0119(19) 0.696(2) 0.036 Uiso 1 1 d R . . . .
C23 C 0.6982(3) -0.0293(2) 0.5346(3) 0.0457(5) Uani 1 1 d . . . . .
H23A H 0.755(2) -0.093(2) 0.603(3) 0.055 Uiso 1 1 d R . . . .
H23B H 0.636(3) -0.058(2) 0.456(3) 0.055 Uiso 1 1 d R . . . .
C24 C 0.78508(18) 0.04550(17) 0.4938(2) 0.0317(4) Uani 1 1 d . . . . .
H24A H 0.860(2) 0.001(2) 0.499(2) 0.038 Uiso 1 1 d R . . . .
H24B H 0.738(2) 0.079(2) 0.389(2) 0.038 Uiso 1 1 d 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
N1 H1 0.89(2) . ?
N1 C1 1.394(2) . ?
N1 B 1.415(2) . ?
N2 H2 0.90(2) . ?
N2 C7 1.397(2) . ?
N2 B 1.410(2) . ?
C1 C2 1.382(2) . ?
C1 C6 1.430(2) . ?
C2 H2A 1.00(2) . ?
C2 C3 1.397(2) . ?
C3 H3 1.002(19) . ?
C3 C4 1.389(2) . ?
C4 C5 1.4315(19) . ?
C4 C10 1.477(2) 3_666 ?
C5 C6 1.429(2) . ?
C5 C10 1.432(2) . ?
C6 C7 1.429(2) . ?
C7 C8 1.383(2) . ?
C8 H8 0.98(2) . ?
C8 C9 1.397(2) . ?
C9 H9 0.94(2) . ?
C9 C10 1.394(2) . ?
C10 C4 1.477(2) 3_666 ?
B H 1.15(2) . ?
O21 C21 1.439(2) . ?
O21 C24 1.439(2) . ?
C21 H21A 0.99(2) . ?
C21 H21B 0.96(2) . ?
C21 C22 1.507(2) . ?
C22 H22A 0.98(2) . ?
C22 H22B 0.99(2) . ?
C22 C23 1.522(3) . ?
C23 H23A 1.03(3) . ?
C23 H23B 0.88(3) . ?
C23 C24 1.509(3) . ?
C24 H24A 0.99(2) . ?
C24 H24B 1.04(2) . ?

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 N1 H1 115.4(13) . . ?
C1 N1 B 123.08(14) . . ?
B N1 H1 121.5(13) . . ?
C7 N2 H2 115.6(13) . . ?
C7 N2 B 122.89(14) . . ?
B N2 H2 121.5(13) . . ?
N1 C1 C6 118.39(13) . . ?
C2 C1 N1 122.23(14) . . ?
C2 C1 C6 119.37(14) . . ?
C1 C2 H2A 119.9(11) . . ?
C1 C2 C3 120.41(14) . . ?
C3 C2 H2A 119.7(11) . . ?
C2 C3 H3 117.2(11) . . ?
C4 C3 C2 122.54(14) . . ?
C4 C3 H3 120.3(11) . . ?
C3 C4 C5 118.41(13) . . ?
C3 C4 C10 122.23(13) . 3_666 ?
C5 C4 C10 119.36(13) . 3_666 ?
C4 C5 C10 121.35(13) . . ?
C6 C5 C4 119.26(13) . . ?
C6 C5 C10 119.39(13) . . ?
C5 C6 C1 119.97(13) . . ?
C7 C6 C1 120.08(13) . . ?
C7 C6 C5 119.93(13) . . ?
N2 C7 C6 118.53(14) . . ?
C8 C7 N2 122.08(14) . . ?
C8 C7 C6 119.38(14) . . ?
C7 C8 H8 119.2(12) . . ?
C7 C8 C9 120.59(14) . . ?
C9 C8 H8 120.3(12) . . ?
C8 C9 H9 118.2(12) . . ?
C10 C9 C8 122.31(14) . . ?
C10 C9 H9 119.5(12) . . ?
C5 C10 C4 119.29(12) . 3_666 ?
C9 C10 C4 122.37(13) . 3_666 ?
C9 C10 C5 118.34(13) . . ?
N1 B H 122.0(11) . . ?
N2 B N1 116.85(15) . . ?
N2 B H 121.2(11) . . ?
C21 O21 C24 109.16(13) . . ?
O21 C21 H21A 106.6(13) . . ?
O21 C21 H21B 110.9(13) . . ?
O21 C21 C22 105.81(14) . . ?
H21A C21 H21B 109.5(19) . . ?
C22 C21 H21A 116.2(13) . . ?
C22 C21 H21B 107.8(14) . . ?
C21 C22 H22A 109.9(13) . . ?
C21 C22 H22B 111.0(12) . . ?
C21 C22 C23 101.96(15) . . ?
H22A C22 H22B 111.6(18) . . ?
C23 C22 H22A 110.4(13) . . ?
C23 C22 H22B 111.6(13) . . ?
C22 C23 H23A 108.9(14) . . ?
C22 C23 H23B 113.6(17) . . ?
H23A C23 H23B 114(2) . . ?
C24 C23 C22 104.05(15) . . ?
C24 C23 H23A 104.0(15) . . ?
C24 C23 H23B 110.9(17) . . ?
O21 C24 C23 106.95(14) . . ?
O21 C24 H24A 109.6(13) . . ?
O21 C24 H24B 108.0(12) . . ?
C23 C24 H24A 113.4(13) . . ?
C23 C24 H24B 110.6(12) . . ?
H24A C24 H24B 108.1(17) . . ?

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 179.44(14) . . . . ?
N1 C1 C6 C5 -177.94(13) . . . . ?
N1 C1 C6 C7 0.6(2) . . . . ?
N2 C7 C8 C9 178.96(14) . . . . ?
C1 N1 B N2 1.9(3) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C6 C7 N2 3.2(2) . . . . ?
C1 C6 C7 C8 -175.87(13) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
C2 C1 C6 C7 179.82(14) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C2 C3 C4 C10 -179.25(14) . . . 3_666 ?
C3 C4 C5 C6 1.6(2) . . . . ?
C3 C4 C5 C10 -178.06(13) . . . . ?
C4 C5 C6 C1 -2.2(2) . . . . ?
C4 C5 C6 C7 179.29(13) . . . . ?
C4 C5 C10 C4 -1.2(2) . . . 3_666 ?
C4 C5 C10 C9 178.52(13) . . . . ?
C5 C6 C7 N2 -178.27(13) . . . . ?
C5 C6 C7 C8 2.6(2) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C6 C5 C10 C4 179.20(12) . . . 3_666 ?
C6 C5 C10 C9 -1.1(2) . . . . ?
C6 C7 C8 C9 -2.0(2) . . . . ?
C7 N2 B N1 2.2(3) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C4 -178.49(14) . . . 3_666 ?
C8 C9 C10 C5 1.8(2) . . . . ?
C10 C4 C5 C6 -179.20(12) 3_666 . . . ?
C10 C4 C5 C10 1.2(2) 3_666 . . . ?
C10 C5 C6 C1 177.42(13) . . . . ?
C10 C5 C6 C7 -1.1(2) . . . . ?
B N1 C1 C2 177.58(16) . . . . ?
B N1 C1 C6 -3.2(2) . . . . ?
B N2 C7 C6 -4.7(2) . . . . ?
B N2 C7 C8 174.37(16) . . . . ?
O21 C21 C22 C23 33.9(2) . . . . ?
C21 O21 C24 C23 1.9(2) . . . . ?
C21 C22 C23 C24 -32.0(2) . . . . ?
C22 C23 C24 O21 19.4(2) . . . . ?
C24 O21 C21 C22 -22.9(2) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_cell_oxdiff_length_a            11.8009(5)
_cell_oxdiff_length_b            11.1984(5)
_cell_oxdiff_length_c            10.1103(5)
_cell_oxdiff_angle_alpha         90.001(4)
_cell_oxdiff_angle_beta          115.062(4)
_cell_oxdiff_angle_gamma         89.952(4)
_cell_oxdiff_volume              1210.30(9)
_cell_oxdiff_measurement_reflns_used 8509
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   51.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -78.0000  -11.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   88.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   57.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   82.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   77.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   50.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   84.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   66.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   57.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega  -33.00   51.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -78.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega  -89.00  -64.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5847  -77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -50.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   40.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   -9.00   91.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6628   38.0000  -60.0000 100

;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'


_database_code_depnum_ccdc_archive 'CCDC 988044'
