# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sk_004
_database_code_depnum_ccdc_archive 'CCDC 2072612'
loop_
_audit_author_name
_audit_author_address
'Oleksandr Hietsoi'
;Middle Tennessee State University
United States of America
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
loop_
_audit_author_email
oleksandr.hietsoi@mtsu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H9 B10 O3, C16 H36 N'
_chemical_formula_sum            'C18 H45 B10 N O3'
_chemical_formula_weight         431.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H40B10N1O3
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.22140(10)
_cell_length_b                   11.19270(10)
_cell_length_c                   13.93660(10)
_cell_angle_alpha                97.6090(10)
_cell_angle_beta                 94.6980(10)
_cell_angle_gamma                113.8440(10)
_cell_volume                     1429.27(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21672
_cell_measurement_temperature    297(3)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      3.2180
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 4 2 0.1408
7 -4 0 0.1351
5 1 1 0.1490
-3 -5 2 0.1078
-1 -6 2 0.1095
0 -5 7 0.2187
1 6 -2 0.1173
1 6 -4 0.1424
1 -7 2 0.1063
-1 7 -1 0.1205
-3 7 -3 0.1419
-3 3 8 0.2165
-4 4 -6 0.1862
-6 3 -2 0.1499
6 -3 -5 0.1759
6 -1 3 0.1554
4 -1 6 0.1856
-6 1 -2 0.1393
3 0 7 0.1915
-6 -1 2 0.1318
4 1 -8 0.1805
5 1 -6 0.1617
4 3 -2 0.1379
1 6 1 0.1249
1 5 4 0.1641
-1 -6 0 0.1108
-1 7 1 0.1220
1 -7 0 0.1124
-3 7 -1 0.1284
-3 7 3 0.1419
3 -7 0 0.1213
-5 6 2 0.1350
5 -7 1 0.1207
0 0 -9 0.2410

_exptl_crystal_preparation       'isolated from water/acetone'
_exptl_crystal_recrystallization_method 'isolated from water/acetone'
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.227
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
-6.5030 3.5542 2.0703 0.8169 0.5630 0.1257
6.5961 -3.5991 -0.2609 -0.8210 -0.5653 0.0799
5.4600 0.6941 1.4775 -0.3111 -0.8796 0.3598
-2.6858 -4.8871 1.8936 -0.2850 0.9585 -0.0091
-0.6677 -6.3104 2.0635 -0.5670 0.8230 0.0345
-0.2744 -4.6583 7.3568 -0.4118 0.5956 0.6897
0.6817 6.3083 -1.6813 0.5672 -0.8235 0.0090
0.5455 6.0305 -4.4438 0.5390 -0.7814 -0.3144
1.3980 -7.1143 1.5594 -0.7938 0.6078 0.0210
-1.3888 7.1119 -1.2965 0.7940 -0.6079 0.0089
-3.3110 7.0610 -2.8256 0.9187 -0.3238 -0.2261
-2.8868 2.6982 7.7272 0.4989 0.1463 0.8543
-4.3911 3.7753 -6.1420 0.6585 0.1976 -0.7262
-6.2064 3.3662 -2.4832 0.7601 0.5247 -0.3832
5.7190 -3.1494 -4.9051 -0.7324 -0.5032 -0.4587
5.8551 -1.3490 2.8665 -0.5351 -0.7008 0.4717
3.9998 -0.9397 6.3351 -0.3507 -0.4615 0.8149
-6.1106 1.4037 -1.9831 0.5619 0.7354 -0.3788
2.9635 0.2839 6.9175 -0.1548 -0.4456 0.8818
-5.7068 -0.8011 2.3200 0.3324 0.9414 0.0572
3.7265 0.6230 -7.6556 -0.2305 -0.6475 -0.7264
4.9578 0.7553 -5.6649 -0.2968 -0.8373 -0.4592
4.4218 2.9896 -2.0747 -0.0251 -0.9996 -0.0092
0.7331 5.9937 0.9280 0.5425 -0.7863 0.2958
0.7017 4.7210 4.3971 0.4324 -0.6249 0.6500
-0.7138 -6.2232 0.4342 -0.5613 0.8142 -0.1481
-1.2667 6.8297 1.0020 0.7663 -0.5859 0.2638
1.3350 -7.0198 0.0733 -0.7857 0.6011 -0.1458
-3.3287 7.2214 -0.9390 0.9429 -0.3328 -0.0096
-2.9042 6.5141 2.8942 0.8578 -0.3017 0.4160
3.2753 -7.1647 -0.1042 -0.9376 0.3306 -0.1081
-4.6877 6.3581 2.0596 0.9651 -0.0237 0.2608
4.9435 -6.6163 0.7986 -0.9977 0.0252 0.0621
-0.2389 0.0816 -8.8277 -0.0086 -0.0047 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.571
_diffrn_reflns_theta_min         3.236
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -20.00   0.50   10.00    --    0.00  -3.00 129.00   94
  2  ω    -18.00  16.00   0.50   10.00    --    0.00  -3.00 129.00   68
  3  ω    -35.00 -10.00   0.50   10.00    --    6.00 111.00 162.66   50
  4  ω    -47.00 -11.00   0.50   10.00    --    6.00 130.00  35.58   72
  5  ω    -23.00  30.00   0.50   10.00    --   26.00 -51.00 -42.75  106
  6  ω      1.00  28.00   0.50   10.00    --   30.00  90.00 -73.60   54
  7  ω      1.00  26.00   0.50   10.00    --   30.00  90.00  87.26   50
  8  ω     13.00  40.00   0.50   10.00    --   38.00  82.00 -21.88   54
  9  ω     13.00  38.00   0.50   10.00    --   38.00  82.00-168.50   50
 10  ω     14.00  40.00   0.50   10.00    --   38.00  81.00 102.62   52
 11  ω     13.00  39.00   0.50   10.00    --   38.00  82.00 -98.65   52
 12  ω     14.00  39.00   0.50   10.00    --   38.00  81.00  42.50   50
 13  ω     16.00  41.00   0.50   10.00    --   38.00  78.00 160.37   50
 14  ω     35.00  61.00   0.50   10.00    --   50.00  71.00 179.75   52
 15  ω     30.00  56.00   0.50   10.00    --   50.00  74.00-122.28   52
 16  ω     33.00  59.00   0.50   10.00    --   50.00  71.00 -37.62   52
 17  ω     86.00 111.00   0.50   10.00    --   50.00  71.00 179.75   50
 18  ω     33.00  66.00   0.50   10.00    --   50.00  71.00  37.44   66
 19  ω     39.00  65.00   0.50   10.00    --   54.00  73.00  86.41   52
 20  ω     -8.00  60.00   0.50   10.00    --   54.00 -52.00 -91.31  136
 21  ω     91.00 116.00   0.50   10.00    --   54.00  73.00  86.41   50
 22  ω     34.00  60.00   0.50   10.00    --   54.00  74.00 122.08   52
 23  ω     37.00  71.00   0.50   10.00    --   54.00  71.00 -67.22   68
 24  ω     -6.00  55.00   0.50   10.00    --   54.00 -43.00  14.98  122
 25  ω     40.00  94.00   0.50   10.00    --   58.00  73.00   1.86  108
 26  ω     94.00 120.00   0.50   10.00    --   58.00  74.00  58.79   52
 27  ω     42.00  68.00   0.50   10.00    --   58.00  68.00-149.16   52
 28  ω     40.00  66.00   0.50   10.00    --   58.00  72.00 158.11   52
 29  ω     38.00  74.00   0.50   10.00    --   58.00  74.00  58.79   72
 30  ω     38.00  66.00   0.50   10.00    --   58.00  74.00-113.16   56
 31  ω     46.00  86.00   0.50   10.00    --   62.00  70.00 -33.67   80
 32  ω     59.00  86.00   0.50   10.00    --   66.00  54.00  86.94   54
 33  ω     98.00 124.00   0.50   10.00    --   66.00  54.00  86.94   52
 34  ω      9.00  68.00   0.50   10.00    --   66.00 -42.00 102.74  118
 35  ω     50.00  76.00   0.50   10.00    --   70.00  74.00 -89.03   52
 36  ω     50.00  81.00   0.50   10.00    --   70.00  74.00 175.69   62
 37  ω     59.00  89.00   0.50   10.00    --   74.00  67.00 115.63   60
 38  ω     59.00  88.00   0.50   10.00    --   74.00  66.00 -68.08   58
 39  ω     57.00  91.00   0.50   10.00    --   74.00  69.00-121.73   68
 40  ω     62.00  97.00   0.50   10.00    --   78.00  70.00 161.49   70
 41  ω     78.00 104.00   0.50   10.00    --   82.00  50.00  97.74   52
 42  ω    118.00 143.00   0.50   10.00    --   82.00  63.00   5.98   50
 43  ω     75.00 106.00   0.50   10.00    --   82.00  63.00   5.98   62
 44  ω     72.00  97.00   0.50   10.00    --   86.00  68.00 -68.83   50
 45  ω     71.00 112.00   0.50   10.00    --   86.00  66.00  -2.69   82
 46  ω     49.00  96.00   0.50   10.00    --  102.85 -45.00 -60.00   94
 47  ω     91.00 118.00   0.50   10.00    --  102.85  61.00 -30.00   54
 48  ω     86.00 112.00   0.50   10.00    --  102.85 -77.00-150.00   52
 49  ω     41.00  79.00   0.50   10.00    --  102.85 -77.00-150.00   76
 50  ω    100.00 128.00   0.50   10.00    --  102.85  45.00  30.00   56
 51  ω     80.00 111.00   0.50   10.00    --  102.85-125.00 120.00   62
 52  ω     49.00  75.00   0.50   10.00    --  102.85-125.00 120.00   52
 53  ω     41.00 109.00   0.50   10.00    --  102.85-125.00-180.00  136
 54  ω    131.00 163.00   0.50   10.00    --  102.85  61.00  60.00   64
 55  ω    100.00 154.00   0.50   10.00    --  102.85  45.00 -30.00  108
 56  ω     91.00 125.00   0.50   10.00    --  102.85  61.00  60.00   68
 57  ω     91.00 160.00   0.50   10.00    --  102.85  61.00 120.00  138
 58  ω     92.00 164.00   0.50   10.00    --  102.85  61.00 -90.00  144
 59  ω     91.00 165.00   0.50   10.00    --  102.85  61.00-180.00  148
 60  ω    138.00 163.00   0.50   10.00    --  102.85  61.00 -30.00   50
 61  ω     40.00 109.00   0.50   10.00    --  102.85-125.00   0.00  138
 62  ω     91.00 159.00   0.50   10.00    --  102.85  61.00-150.00  136
 63  ω     91.00 165.00   0.50   10.00    --  102.85  61.00  90.00  148
 64  ω    124.00 154.00   0.50   10.00    --  102.85  61.00  30.00   60
 65  ω     91.00 117.00   0.50   10.00    --  102.85  61.00  30.00   52
 66  ω     91.00 165.00   0.50   10.00    --  102.85  61.00-120.00  148
 67  ω     40.00  84.00   0.50   10.00    --  102.85 -30.00 -60.00   88
 68  ω    103.00 142.00   0.50   10.00    --  102.85  45.00  60.00   78
 69  ω    106.00 154.00   0.50   10.00    --  102.85 125.00  30.00   96
 70  ω     82.00 108.00   0.50   10.00    --  102.85-125.00-120.00   52
 71  ω     41.00  66.00   0.50   10.00    --  102.85-125.00-120.00   50
 72  ω    133.00 160.00   0.50   10.00    --  102.85  61.00 -60.00   54
 73  ω     94.00 120.00   0.50   10.00    --  102.85  61.00 -60.00   52
 74  ω    107.00 153.00   0.50   10.00    --  102.85 125.00-150.00   92
 75  ω     74.00 111.00   0.50   10.00    --  102.85-125.00 -60.00   74
 76  ω    121.00 149.00   0.50   10.00    --  102.85 125.00  90.00   56
 77  ω     42.00  68.00   0.50   10.00    --  102.85-125.00 -60.00   52
 78  ω     91.00 153.00   0.50   10.00    --  102.85  61.00 150.00  124
 79  ω     79.00 104.00   0.50   10.00    --  102.85 -61.00  90.00   50
 80  ω     41.00  99.00   0.50   10.00    --  102.85 -45.00 120.00  116
 81  ω     46.00 109.00   0.50   10.00    --  102.85-125.00  90.00  126
 82  ω     42.00  68.00   0.50   10.00    --  102.85 -61.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0705410000
_diffrn_orient_matrix_UB_12      0.0985539000
_diffrn_orient_matrix_UB_13      0.0037915000
_diffrn_orient_matrix_UB_21      -0.1475902000
_diffrn_orient_matrix_UB_22      -0.1136659000
_diffrn_orient_matrix_UB_23      0.0034801000
_diffrn_orient_matrix_UB_31      0.0318530000
_diffrn_orient_matrix_UB_32      0.0280095000
_diffrn_orient_matrix_UB_33      0.1126712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5195
_reflns_number_total             5830
_reflns_odcompleteness_completeness 99.84
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.088
_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)+(0.1074P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-C11 \\sim N1-C11A
 with sigma of 0.01
 C12-C11 \\sim C12A-C11A
 with sigma of 0.01
 C13-C12 \\sim C13A-C12A
 with sigma of 0.01
 C14-C13 \\sim C14A-C13A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C11A \\sim C12A \\sim C13A \\sim C14A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C11A) = Uanis(C11)
4. Rigid body (RIGU) restrains
 C11, C12, C13, C14, C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C11(H11A,H11B), C12(H12A,H12B),
  C13(H13A,H13B), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C14(H14A,H14B,
 H14C), C14A(H14D,H14E,H14F)
6.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
6.d Boron cage BH refined with riding coordinates:
 B5(H5), B4(H4), B3(H3), B2(H2A), B7(H7), B6(H6), B9(H9), B8(H8)
;
_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
O3 O 0.1375(2) 0.31210(18) -0.08799(13) 0.1550(8) Uani 1 1 d . . . . .
O2 O 0.36921(13) 0.83797(11) 0.45478(7) 0.0872(4) Uani 1 1 d . . . . .
H2 H 0.410261 0.901795 0.499547 0.131 Uiso 1 1 calc R U . . .
O1 O 0.53588(14) 0.97195(10) 0.38338(8) 0.0938(4) Uani 1 1 d . . . . .
C2 C 0.1792(2) 0.3944(2) -0.02288(14) 0.1045(6) Uani 1 1 d . . . . .
C1 C 0.43181(13) 0.86161(11) 0.37877(9) 0.0584(3) Uani 1 1 d . . . . .
B1 B 0.37412(16) 0.75137(13) 0.28373(10) 0.0592(3) Uani 1 1 d . . . . .
B5 B 0.23644(16) 0.71993(15) 0.19464(11) 0.0638(3) Uani 1 1 d . . . . .
H5 H 0.176472 0.782349 0.200610 0.077 Uiso 1 1 calc R U . . .
B4 B 0.24256(19) 0.59493(15) 0.26610(12) 0.0700(4) Uani 1 1 d . . . . .
H4 H 0.187454 0.558911 0.327920 0.084 Uiso 1 1 calc R U . . .
B3 B 0.42839(19) 0.63295(17) 0.24283(13) 0.0754(4) Uani 1 1 d . . . . .
H3 H 0.519374 0.626677 0.286389 0.091 Uiso 1 1 calc R U . . .
B2 B 0.42215(18) 0.75729(16) 0.17047(11) 0.0694(4) Uani 1 1 d . . . . .
H2A H 0.508375 0.849019 0.157240 0.083 Uiso 1 1 calc R U . . .
B7 B 0.4078(2) 0.6000(2) 0.11055(15) 0.0881(5) Uani 1 1 d . . . . .
H7 H 0.495678 0.593098 0.072938 0.106 Uiso 1 1 calc R U . . .
B6 B 0.2700(2) 0.66159(17) 0.07639(12) 0.0754(4) Uani 1 1 d . . . . .
H6 H 0.250356 0.702932 0.012187 0.090 Uiso 1 1 calc R U . . .
B9 B 0.14249(19) 0.54583(17) 0.14414(13) 0.0743(4) Uani 1 1 d . . . . .
H9 H 0.023563 0.496748 0.132348 0.089 Uiso 1 1 calc R U . . .
B8 B 0.2786(2) 0.48366(17) 0.17936(14) 0.0834(5) Uani 1 1 d . . . . .
H8 H 0.265943 0.386112 0.195045 0.100 Uiso 1 1 calc R U . . .
B10 B 0.2349(2) 0.50035(19) 0.06368(13) 0.0849(5) Uani 1 1 d . . . . .
N1 N 0.63980(14) 0.29715(12) 0.27070(9) 0.0741(3) Uani 1 1 d D . . . .
C3 C 0.7301(2) 0.44341(16) 0.27310(13) 0.0868(4) Uani 1 1 d . . . . .
H3A H 0.782414 0.451748 0.217550 0.104 Uiso 1 1 calc R U . . .
H3B H 0.664850 0.485680 0.264138 0.104 Uiso 1 1 calc R U . . .
C4 C 0.8378(2) 0.5196(2) 0.36420(17) 0.1043(6) Uani 1 1 d . . . . .
H4A H 0.911846 0.486559 0.369981 0.125 Uiso 1 1 calc R U . . .
H4B H 0.789139 0.506480 0.421402 0.125 Uiso 1 1 calc R U . . .
C5 C 0.9070(3) 0.6660(2) 0.3599(2) 0.1315(9) Uani 1 1 d . . . . .
H5A H 0.955514 0.678283 0.302593 0.158 Uiso 1 1 calc R U . . .
H5B H 0.832106 0.697881 0.352885 0.158 Uiso 1 1 calc R U . . .
C6 C 1.0133(3) 0.7461(3) 0.4486(3) 0.1781(16) Uani 1 1 d . . . . .
H6A H 1.047505 0.838786 0.445352 0.267 Uiso 1 1 calc R U . . .
H6B H 1.093416 0.721981 0.451780 0.267 Uiso 1 1 calc R U . . .
H6C H 0.967634 0.729362 0.505930 0.267 Uiso 1 1 calc R U . . .
C7 C 0.55563(17) 0.27501(16) 0.35637(11) 0.0755(4) Uani 1 1 d . . . . .
H7A H 0.502138 0.180070 0.352371 0.091 Uiso 1 1 calc R U . . .
H7B H 0.624458 0.308138 0.416307 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4514(2) 0.3379(2) 0.36435(14) 0.0951(5) Uani 1 1 d . . . . .
H8A H 0.383092 0.308055 0.304303 0.114 Uiso 1 1 calc R U . . .
H8B H 0.503743 0.433697 0.373168 0.114 Uiso 1 1 calc R U . . .
C9 C 0.3696(2) 0.3014(2) 0.45062(16) 0.1074(6) Uani 1 1 d . . . . .
H9A H 0.439512 0.325784 0.509295 0.129 Uiso 1 1 calc R U . . .
H9B H 0.314240 0.353787 0.459876 0.129 Uiso 1 1 calc R U . . .
C10 C 0.2690(3) 0.1575(3) 0.4396(2) 0.1356(9) Uani 1 1 d . . . . .
H10A H 0.205120 0.129902 0.378561 0.203 Uiso 1 1 calc R U . . .
H10B H 0.213349 0.144939 0.492610 0.203 Uiso 1 1 calc R U . . .
H10C H 0.324151 0.105577 0.440501 0.203 Uiso 1 1 calc R U . . .
C15 C 0.7341(2) 0.22167(17) 0.28222(13) 0.0867(4) Uani 1 1 d . . . . .
H15A H 0.797593 0.260299 0.344414 0.104 Uiso 1 1 calc R U . . .
H15B H 0.671558 0.130523 0.285413 0.104 Uiso 1 1 calc R U . . .
C16 C 0.8253(3) 0.2199(2) 0.20362(19) 0.1122(7) Uani 1 1 d . . . . .
H16A H 0.880275 0.309837 0.193661 0.135 Uiso 1 1 calc R U . . .
H16B H 0.763512 0.168601 0.142634 0.135 Uiso 1 1 calc R U . . .
C17 C 0.9300(3) 0.1582(3) 0.2325(2) 0.1357(9) Uani 1 1 d . . . . .
H17A H 0.988437 0.160646 0.180719 0.163 Uiso 1 1 calc R U . . .
H17B H 0.994921 0.214710 0.291019 0.163 Uiso 1 1 calc R U . . .
C18 C 0.8675(3) 0.0236(3) 0.2508(3) 0.1433(10) Uani 1 1 d . . . . .
H18A H 0.795494 -0.032807 0.196395 0.215 Uiso 1 1 calc R U . . .
H18B H 0.823604 0.021719 0.309221 0.215 Uiso 1 1 calc R U . . .
H18C H 0.941974 -0.007328 0.258921 0.215 Uiso 1 1 calc R U . . .
C11 C 0.5410(7) 0.2375(5) 0.1731(4) 0.0819(11) Uani 0.692(8) 1 d D U P A 1
H11A H 0.480577 0.284917 0.166210 0.098 Uiso 0.692(8) 1 calc R U P A 1
H11B H 0.600647 0.253124 0.121369 0.098 Uiso 0.692(8) 1 calc R U P A 1
C12 C 0.4446(7) 0.0919(5) 0.1574(4) 0.1007(12) Uani 0.692(8) 1 d D U P A 1
H12A H 0.387343 0.073677 0.210292 0.121 Uiso 0.692(8) 1 calc R U P A 1
H12B H 0.503386 0.042259 0.158395 0.121 Uiso 0.692(8) 1 calc R U P A 1
C13 C 0.3441(4) 0.0465(4) 0.0599(3) 0.1037(11) Uani 0.692(8) 1 d D U P A 1
H13A H 0.401261 0.077422 0.008717 0.124 Uiso 0.692(8) 1 calc R U P A 1
H13B H 0.299466 -0.049849 0.045304 0.124 Uiso 0.692(8) 1 calc R U P A 1
C14 C 0.2290(8) 0.0945(7) 0.0581(5) 0.186(3) Uani 0.692(8) 1 d D U P A 1
H14A H 0.156431 0.045318 0.002224 0.280 Uiso 0.692(8) 1 calc R U P A 1
H14B H 0.269861 0.187135 0.054121 0.280 Uiso 0.692(8) 1 calc R U P A 1
H14C H 0.185960 0.082238 0.116812 0.280 Uiso 0.692(8) 1 calc R U P A 1
C11A C 0.5324(18) 0.2614(13) 0.1768(10) 0.0819(11) Uani 0.308(8) 1 d D U P A 2
H11C H 0.489251 0.324520 0.180218 0.098 Uiso 0.308(8) 1 calc R U P A 2
H11D H 0.586053 0.272859 0.121937 0.098 Uiso 0.308(8) 1 calc R U P A 2
C12A C 0.4122(13) 0.1235(11) 0.1558(7) 0.095(2) Uani 0.308(8) 1 d D U P A 2
H12C H 0.353081 0.110352 0.207822 0.114 Uiso 0.308(8) 1 calc R U P A 2
H12D H 0.451726 0.057742 0.150848 0.114 Uiso 0.308(8) 1 calc R U P A 2
C13A C 0.3207(12) 0.1101(12) 0.0575(7) 0.134(4) Uani 0.308(8) 1 d D U P A 2
H13C H 0.304967 0.189761 0.056191 0.161 Uiso 0.308(8) 1 calc R U P A 2
H13D H 0.371264 0.098873 0.003550 0.161 Uiso 0.308(8) 1 calc R U P A 2
C14A C 0.1797(10) -0.0069(14) 0.0476(8) 0.142(4) Uani 0.308(8) 1 d D U P A 2
H14D H 0.110642 0.000777 0.000673 0.212 Uiso 0.308(8) 1 calc R U P A 2
H14E H 0.145757 -0.010775 0.109773 0.212 Uiso 0.308(8) 1 calc R U P A 2
H14F H 0.191678 -0.086434 0.025745 0.212 Uiso 0.308(8) 1 calc R U P A 2


_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
O3 C2 1.119(2) . ?
O2 H2 0.8200 . ?
O2 C1 1.2844(15) . ?
O1 C1 1.2516(15) . ?
C2 B10 1.466(2) . ?
C1 B1 1.5734(18) . ?
B1 B5 1.686(2) . ?
B1 B4 1.692(2) . ?
B1 B3 1.684(2) . ?
B1 B2 1.693(2) . ?
B5 H5 1.1000 . ?
B5 B4 1.839(2) . ?
B5 B2 1.842(2) . ?
B5 B6 1.802(2) . ?
B5 B9 1.797(2) . ?
B4 H4 1.1000 . ?
B4 B3 1.838(3) . ?
B4 B9 1.803(2) . ?
B4 B8 1.787(3) . ?
B3 H3 1.1000 . ?
B3 B2 1.841(2) . ?
B3 B7 1.809(3) . ?
B3 B8 1.799(2) . ?
B2 H2A 1.1000 . ?
B2 B7 1.789(2) . ?
B2 B6 1.798(2) . ?
B7 H7 1.1000 . ?
B7 B6 1.857(3) . ?
B7 B8 1.873(3) . ?
B7 B10 1.679(3) . ?
B6 H6 1.1000 . ?
B6 B9 1.852(3) . ?
B6 B10 1.673(3) . ?
B9 H9 1.1000 . ?
B9 B8 1.850(3) . ?
B9 B10 1.679(3) . ?
B8 H8 1.1000 . ?
B8 B10 1.692(3) . ?
N1 C3 1.514(2) . ?
N1 C7 1.5170(18) . ?
N1 C15 1.529(2) . ?
N1 C11 1.518(4) . ?
N1 C11A 1.532(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.509(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.512(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.487(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.500(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.526(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.498(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.499(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.544(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.446(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.499(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.477(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.505(8) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.548(8) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.484(9) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 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 O2 H2 109.5 . . ?
O3 C2 B10 178.7(2) . . ?
O2 C1 B1 118.78(11) . . ?
O1 C1 O2 118.45(11) . . ?
O1 C1 B1 122.76(11) . . ?
C1 B1 B5 128.34(11) . . ?
C1 B1 B4 129.29(11) . . ?
C1 B1 B3 130.80(12) . . ?
C1 B1 B2 129.97(11) . . ?
B5 B1 B4 65.97(9) . . ?
B5 B1 B2 66.05(9) . . ?
B4 B1 B2 100.71(11) . . ?
B3 B1 B5 100.86(11) . . ?
B3 B1 B4 65.97(10) . . ?
B3 B1 B2 66.09(10) . . ?
B1 B5 H5 118.7 . . ?
B1 B5 B4 57.16(8) . . ?
B1 B5 B2 57.15(8) . . ?
B1 B5 B6 111.87(11) . . ?
B1 B5 B9 111.98(11) . . ?
B4 B5 H5 130.9 . . ?
B4 B5 B2 90.16(10) . . ?
B2 B5 H5 131.2 . . ?
B6 B5 H5 119.9 . . ?
B6 B5 B4 102.81(11) . . ?
B6 B5 B2 59.13(9) . . ?
B9 B5 H5 119.9 . . ?
B9 B5 B4 59.44(8) . . ?
B9 B5 B2 102.36(11) . . ?
B9 B5 B6 61.93(10) . . ?
B1 B4 B5 56.86(8) . . ?
B1 B4 H4 119.1 . . ?
B1 B4 B3 56.80(9) . . ?
B1 B4 B9 111.40(11) . . ?
B1 B4 B8 111.73(13) . . ?
B5 B4 H4 131.2 . . ?
B3 B4 B5 89.90(10) . . ?
B3 B4 H4 131.1 . . ?
B9 B4 B5 59.10(9) . . ?
B9 B4 H4 120.0 . . ?
B9 B4 B3 102.52(11) . . ?
B8 B4 B5 102.62(11) . . ?
B8 B4 H4 119.7 . . ?
B8 B4 B3 59.49(10) . . ?
B8 B4 B9 62.04(10) . . ?
B1 B3 B4 57.23(9) . . ?
B1 B3 H3 118.9 . . ?
B1 B3 B2 57.19(8) . . ?
B1 B3 B7 111.48(12) . . ?
B1 B3 B8 111.53(12) . . ?
B4 B3 H3 131.0 . . ?
B4 B3 B2 90.21(10) . . ?
B2 B3 H3 131.2 . . ?
B7 B3 B4 102.68(11) . . ?
B7 B3 H3 119.9 . . ?
B7 B3 B2 58.68(10) . . ?
B8 B3 B4 58.85(10) . . ?
B8 B3 H3 120.0 . . ?
B8 B3 B2 102.36(11) . . ?
B8 B3 B7 62.53(11) . . ?
B1 B2 B5 56.80(8) . . ?
B1 B2 B3 56.72(9) . . ?
B1 B2 H2A 119.0 . . ?
B1 B2 B7 112.05(12) . . ?
B1 B2 B6 111.76(11) . . ?
B5 B2 H2A 131.3 . . ?
B3 B2 B5 89.72(10) . . ?
B3 B2 H2A 131.1 . . ?
B7 B2 B5 102.91(11) . . ?
B7 B2 B3 59.76(10) . . ?
B7 B2 H2A 119.4 . . ?
B7 B2 B6 62.37(10) . . ?
B6 B2 B5 59.34(9) . . ?
B6 B2 B3 102.94(11) . . ?
B6 B2 H2A 119.7 . . ?
B3 B7 H7 120.7 . . ?
B3 B7 B6 101.90(11) . . ?
B3 B7 B8 58.47(10) . . ?
B2 B7 B3 61.56(9) . . ?
B2 B7 H7 120.6 . . ?
B2 B7 B6 59.06(10) . . ?
B2 B7 B8 101.52(11) . . ?
B6 B7 H7 131.2 . . ?
B6 B7 B8 89.64(12) . . ?
B8 B7 H7 131.5 . . ?
B10 B7 B3 110.16(15) . . ?
B10 B7 B2 110.26(13) . . ?
B10 B7 H7 119.9 . . ?
B10 B7 B6 56.19(11) . . ?
B10 B7 B8 56.59(11) . . ?
B5 B6 B7 101.78(11) . . ?
B5 B6 H6 120.6 . . ?
B5 B6 B9 58.89(9) . . ?
B2 B6 B5 61.53(9) . . ?
B2 B6 B7 58.57(10) . . ?
B2 B6 H6 120.7 . . ?
B2 B6 B9 101.91(10) . . ?
B7 B6 H6 131.2 . . ?
B9 B6 B7 90.14(12) . . ?
B9 B6 H6 131.0 . . ?
B10 B6 B5 110.38(12) . . ?
B10 B6 B2 110.09(13) . . ?
B10 B6 B7 56.51(11) . . ?
B10 B6 H6 119.9 . . ?
B10 B6 B9 56.62(11) . . ?
B5 B9 B4 61.46(8) . . ?
B5 B9 B6 59.18(9) . . ?
B5 B9 H9 120.6 . . ?
B5 B9 B8 101.82(11) . . ?
B4 B9 B6 102.29(11) . . ?
B4 B9 H9 120.6 . . ?
B4 B9 B8 58.56(9) . . ?
B6 B9 H9 130.8 . . ?
B8 B9 B6 90.51(12) . . ?
B8 B9 H9 131.0 . . ?
B10 B9 B5 110.37(13) . . ?
B10 B9 B4 110.51(13) . . ?
B10 B9 B6 56.31(11) . . ?
B10 B9 H9 119.7 . . ?
B10 B9 B8 57.06(11) . . ?
B4 B8 B3 61.66(9) . . ?
B4 B8 B7 102.16(11) . . ?
B4 B8 B9 59.40(9) . . ?
B4 B8 H8 120.1 . . ?
B3 B8 B7 59.00(10) . . ?
B3 B8 B9 102.19(11) . . ?
B3 B8 H8 120.5 . . ?
B7 B8 H8 131.4 . . ?
B9 B8 B7 89.71(11) . . ?
B9 B8 H8 131.0 . . ?
B10 B8 B4 110.66(12) . . ?
B10 B8 B3 110.03(14) . . ?
B10 B8 B7 55.92(12) . . ?
B10 B8 B9 56.37(11) . . ?
B10 B8 H8 120.1 . . ?
C2 B10 B7 128.34(18) . . ?
C2 B10 B6 131.06(16) . . ?
C2 B10 B9 128.69(18) . . ?
C2 B10 B8 126.18(16) . . ?
B7 B10 B8 67.49(13) . . ?
B6 B10 B7 67.29(12) . . ?
B6 B10 B9 67.07(11) . . ?
B6 B10 B8 102.76(12) . . ?
B9 B10 B7 102.88(12) . . ?
B9 B10 B8 66.57(12) . . ?
C3 N1 C7 111.54(12) . . ?
C3 N1 C15 111.72(13) . . ?
C3 N1 C11 109.0(2) . . ?
C3 N1 C11A 101.1(5) . . ?
C7 N1 C15 104.22(11) . . ?
C7 N1 C11 111.9(3) . . ?
C7 N1 C11A 108.3(8) . . ?
C15 N1 C11A 120.0(7) . . ?
C11 N1 C15 108.3(3) . . ?
N1 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 N1 116.79(15) . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.3(2) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.5(3) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 N1 116.56(12) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.58(14) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.75(19) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N1 116.38(15) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.37(19) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 C16 117.6(2) . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
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 . . ?
N1 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N1 116.3(4) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
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 . . ?
N1 C11A H11C 108.2 . . ?
N1 C11A H11D 108.2 . . ?
H11C C11A H11D 107.3 . . ?
C12A C11A N1 116.4(9) . . ?
C12A C11A H11C 108.2 . . ?
C12A C11A H11D 108.2 . . ?
C11A C12A H12C 110.3 . . ?
C11A C12A H12D 110.3 . . ?
C11A C12A C13A 106.9(7) . . ?
H12C C12A H12D 108.6 . . ?
C13A C12A H12C 110.3 . . ?
C13A C12A H12D 110.3 . . ?
C12A C13A H13C 109.9 . . ?
C12A C13A H13D 109.9 . . ?
H13C C13A H13D 108.3 . . ?
C14A C13A C12A 108.8(9) . . ?
C14A C13A H13C 109.9 . . ?
C14A C13A H13D 109.9 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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
O2 C1 B1 B5 84.36(17) . . . . ?
O2 C1 B1 B4 -4.3(2) . . . . ?
O2 C1 B1 B3 -94.93(19) . . . . ?
O2 C1 B1 B2 173.65(14) . . . . ?
O1 C1 B1 B5 -95.25(18) . . . . ?
O1 C1 B1 B4 176.11(14) . . . . ?
O1 C1 B1 B3 85.47(19) . . . . ?
O1 C1 B1 B2 -6.0(2) . . . . ?
C1 B1 B5 B4 -122.10(15) . . . . ?
C1 B1 B5 B2 123.02(15) . . . . ?
C1 B1 B5 B6 146.45(13) . . . . ?
C1 B1 B5 B9 -146.18(13) . . . . ?
C1 B1 B4 B5 120.85(16) . . . . ?
C1 B1 B4 B3 -124.02(16) . . . . ?
C1 B1 B4 B9 144.73(14) . . . . ?
C1 B1 B4 B8 -147.97(13) . . . . ?
C1 B1 B3 B4 122.08(16) . . . . ?
C1 B1 B3 B2 -123.06(16) . . . . ?
C1 B1 B3 B7 -146.36(14) . . . . ?
C1 B1 B3 B8 145.83(14) . . . . ?
C1 B1 B2 B5 -120.89(16) . . . . ?
C1 B1 B2 B3 124.12(16) . . . . ?
C1 B1 B2 B7 147.80(14) . . . . ?
C1 B1 B2 B6 -144.36(14) . . . . ?
B1 B5 B4 B3 -49.25(9) . . . . ?
B1 B5 B4 B9 -153.94(13) . . . . ?
B1 B5 B4 B8 -107.88(13) . . . . ?
B1 B5 B2 B3 49.27(9) . . . . ?
B1 B5 B2 B7 108.08(13) . . . . ?
B1 B5 B2 B6 154.53(12) . . . . ?
B1 B5 B6 B2 -22.91(11) . . . . ?
B1 B5 B6 B7 21.12(15) . . . . ?
B1 B5 B6 B9 104.06(12) . . . . ?
B1 B5 B6 B10 79.53(15) . . . . ?
B1 B5 B9 B4 23.45(12) . . . . ?
B1 B5 B9 B6 -103.89(12) . . . . ?
B1 B5 B9 B8 -20.45(15) . . . . ?
B1 B5 B9 B10 -79.46(15) . . . . ?
B1 B4 B3 B2 -49.69(9) . . . . ?
B1 B4 B3 B7 -107.55(13) . . . . ?
B1 B4 B3 B8 -154.04(13) . . . . ?
B1 B4 B9 B5 -23.27(11) . . . . ?
B1 B4 B9 B6 21.06(16) . . . . ?
B1 B4 B9 B8 104.02(14) . . . . ?
B1 B4 B9 B10 79.41(16) . . . . ?
B1 B4 B8 B3 23.22(11) . . . . ?
B1 B4 B8 B7 -21.14(15) . . . . ?
B1 B4 B8 B9 -103.47(12) . . . . ?
B1 B4 B8 B10 -79.05(17) . . . . ?
B1 B3 B2 B5 -49.33(9) . . . . ?
B1 B3 B2 B7 -154.48(14) . . . . ?
B1 B3 B2 B6 -107.71(12) . . . . ?
B1 B3 B7 B2 22.90(12) . . . . ?
B1 B3 B7 B6 -21.74(17) . . . . ?
B1 B3 B7 B8 -103.88(14) . . . . ?
B1 B3 B7 B10 -79.85(17) . . . . ?
B1 B3 B8 B4 -23.31(12) . . . . ?
B1 B3 B8 B7 103.80(14) . . . . ?
B1 B3 B8 B9 21.61(17) . . . . ?
B1 B3 B8 B10 79.99(18) . . . . ?
B1 B2 B7 B3 -22.87(12) . . . . ?
B1 B2 B7 B6 103.85(13) . . . . ?
B1 B2 B7 B8 21.30(16) . . . . ?
B1 B2 B7 B10 79.72(18) . . . . ?
B1 B2 B6 B5 22.80(11) . . . . ?
B1 B2 B6 B7 -104.32(14) . . . . ?
B1 B2 B6 B9 -21.56(15) . . . . ?
B1 B2 B6 B10 -80.12(16) . . . . ?
B5 B1 B4 B3 115.13(11) . . . . ?
B5 B1 B4 B9 23.88(12) . . . . ?
B5 B1 B4 B8 91.18(12) . . . . ?
B5 B1 B3 B4 -57.35(10) . . . . ?
B5 B1 B3 B2 57.51(10) . . . . ?
B5 B1 B3 B7 34.21(16) . . . . ?
B5 B1 B3 B8 -33.60(15) . . . . ?
B5 B1 B2 B3 -114.99(11) . . . . ?
B5 B1 B2 B7 -91.32(13) . . . . ?
B5 B1 B2 B6 -23.47(11) . . . . ?
B5 B4 B3 B1 49.30(9) . . . . ?
B5 B4 B3 B2 -0.40(10) . . . . ?
B5 B4 B3 B7 -58.25(12) . . . . ?
B5 B4 B3 B8 -104.74(11) . . . . ?
B5 B4 B9 B6 44.33(10) . . . . ?
B5 B4 B9 B8 127.29(13) . . . . ?
B5 B4 B9 B10 102.69(14) . . . . ?
B5 B4 B8 B3 82.31(11) . . . . ?
B5 B4 B8 B7 37.94(14) . . . . ?
B5 B4 B8 B9 -44.39(10) . . . . ?
B5 B4 B8 B10 -19.97(17) . . . . ?
B5 B2 B7 B3 -81.99(11) . . . . ?
B5 B2 B7 B6 44.73(10) . . . . ?
B5 B2 B7 B8 -37.82(14) . . . . ?
B5 B2 B7 B10 20.59(18) . . . . ?
B5 B2 B6 B7 -127.12(12) . . . . ?
B5 B2 B6 B9 -44.35(10) . . . . ?
B5 B2 B6 B10 -102.92(14) . . . . ?
B5 B6 B9 B4 -45.62(10) . . . . ?
B5 B6 B9 B8 -103.49(10) . . . . ?
B5 B6 B9 B10 -152.23(13) . . . . ?
B5 B6 B10 C2 147.3(2) . . . . ?
B5 B6 B10 B7 -90.87(14) . . . . ?
B5 B6 B10 B9 25.19(12) . . . . ?
B5 B6 B10 B8 -32.23(18) . . . . ?
B5 B9 B8 B4 45.56(11) . . . . ?
B5 B9 B8 B3 -0.65(15) . . . . ?
B5 B9 B8 B7 -58.78(12) . . . . ?
B5 B9 B8 B10 -106.75(13) . . . . ?
B5 B9 B10 C2 -150.37(18) . . . . ?
B5 B9 B10 B7 32.95(17) . . . . ?
B5 B9 B10 B6 -25.27(12) . . . . ?
B5 B9 B10 B8 91.14(13) . . . . ?
B4 B1 B5 B2 -114.88(11) . . . . ?
B4 B1 B5 B6 -91.44(12) . . . . ?
B4 B1 B5 B9 -24.07(12) . . . . ?
B4 B1 B3 B2 114.86(11) . . . . ?
B4 B1 B3 B7 91.56(13) . . . . ?
B4 B1 B3 B8 23.75(12) . . . . ?
B4 B1 B2 B5 57.49(10) . . . . ?
B4 B1 B2 B3 -57.50(10) . . . . ?
B4 B1 B2 B7 -33.83(15) . . . . ?
B4 B1 B2 B6 34.02(14) . . . . ?
B4 B5 B2 B1 -49.66(9) . . . . ?
B4 B5 B2 B3 -0.40(10) . . . . ?
B4 B5 B2 B7 58.42(12) . . . . ?
B4 B5 B2 B6 104.87(11) . . . . ?
B4 B5 B6 B2 -82.38(11) . . . . ?
B4 B5 B6 B7 -38.35(14) . . . . ?
B4 B5 B6 B9 44.59(10) . . . . ?
B4 B5 B6 B10 20.06(16) . . . . ?
B4 B5 B9 B6 -127.35(12) . . . . ?
B4 B5 B9 B8 -43.90(11) . . . . ?
B4 B5 B9 B10 -102.91(14) . . . . ?
B4 B3 B2 B1 49.73(9) . . . . ?
B4 B3 B2 B5 0.40(10) . . . . ?
B4 B3 B2 B7 -104.76(12) . . . . ?
B4 B3 B2 B6 -57.98(12) . . . . ?
B4 B3 B7 B2 82.39(11) . . . . ?
B4 B3 B7 B6 37.75(15) . . . . ?
B4 B3 B7 B8 -44.39(11) . . . . ?
B4 B3 B7 B10 -20.36(17) . . . . ?
B4 B3 B8 B7 127.11(12) . . . . ?
B4 B3 B8 B9 44.92(11) . . . . ?
B4 B3 B8 B10 103.30(14) . . . . ?
B4 B9 B8 B3 -46.22(11) . . . . ?
B4 B9 B8 B7 -104.34(11) . . . . ?
B4 B9 B8 B10 -152.31(14) . . . . ?
B4 B9 B10 C2 143.54(18) . . . . ?
B4 B9 B10 B7 -33.14(17) . . . . ?
B4 B9 B10 B6 -91.36(12) . . . . ?
B4 B9 B10 B8 25.04(12) . . . . ?
B4 B8 B10 C2 -147.1(2) . . . . ?
B4 B8 B10 B7 90.96(14) . . . . ?
B4 B8 B10 B6 32.45(19) . . . . ?
B4 B8 B10 B9 -25.31(13) . . . . ?
B3 B1 B5 B4 57.35(11) . . . . ?
B3 B1 B5 B2 -57.53(11) . . . . ?
B3 B1 B5 B6 -34.10(14) . . . . ?
B3 B1 B5 B9 33.27(15) . . . . ?
B3 B1 B4 B5 -115.13(11) . . . . ?
B3 B1 B4 B9 -91.25(13) . . . . ?
B3 B1 B4 B8 -23.95(12) . . . . ?
B3 B1 B2 B5 114.99(11) . . . . ?
B3 B1 B2 B7 23.68(13) . . . . ?
B3 B1 B2 B6 91.52(13) . . . . ?
B3 B4 B9 B5 -82.25(11) . . . . ?
B3 B4 B9 B6 -37.92(13) . . . . ?
B3 B4 B9 B8 45.04(11) . . . . ?
B3 B4 B9 B10 20.44(15) . . . . ?
B3 B4 B8 B7 -44.37(11) . . . . ?
B3 B4 B8 B9 -126.70(12) . . . . ?
B3 B4 B8 B10 -102.27(16) . . . . ?
B3 B2 B7 B6 126.72(13) . . . . ?
B3 B2 B7 B8 44.17(11) . . . . ?
B3 B2 B7 B10 102.58(17) . . . . ?
B3 B2 B6 B5 81.83(11) . . . . ?
B3 B2 B6 B7 -45.28(12) . . . . ?
B3 B2 B6 B9 37.48(14) . . . . ?
B3 B2 B6 B10 -21.08(16) . . . . ?
B3 B7 B6 B5 0.36(15) . . . . ?
B3 B7 B6 B2 46.08(11) . . . . ?
B3 B7 B6 B9 -57.82(13) . . . . ?
B3 B7 B6 B10 -106.42(16) . . . . ?
B3 B7 B8 B4 45.89(11) . . . . ?
B3 B7 B8 B9 104.44(11) . . . . ?
B3 B7 B8 B10 152.74(14) . . . . ?
B3 B7 B10 C2 -143.71(19) . . . . ?
B3 B7 B10 B6 91.06(13) . . . . ?
B3 B7 B10 B9 32.99(17) . . . . ?
B3 B7 B10 B8 -24.57(13) . . . . ?
B3 B8 B10 C2 146.6(2) . . . . ?
B3 B8 B10 B7 24.70(13) . . . . ?
B3 B8 B10 B6 -33.82(19) . . . . ?
B3 B8 B10 B9 -91.57(13) . . . . ?
B2 B1 B5 B4 114.88(11) . . . . ?
B2 B1 B5 B6 23.44(11) . . . . ?
B2 B1 B5 B9 90.81(12) . . . . ?
B2 B1 B4 B5 -57.54(10) . . . . ?
B2 B1 B4 B3 57.59(10) . . . . ?
B2 B1 B4 B9 -33.66(15) . . . . ?
B2 B1 B4 B8 33.64(14) . . . . ?
B2 B1 B3 B4 -114.86(11) . . . . ?
B2 B1 B3 B7 -23.30(13) . . . . ?
B2 B1 B3 B8 -91.11(13) . . . . ?
B2 B5 B4 B1 49.65(9) . . . . ?
B2 B5 B4 B3 0.40(10) . . . . ?
B2 B5 B4 B9 -104.29(11) . . . . ?
B2 B5 B4 B8 -58.23(12) . . . . ?
B2 B5 B6 B7 44.03(11) . . . . ?
B2 B5 B6 B9 126.97(11) . . . . ?
B2 B5 B6 B10 102.44(14) . . . . ?
B2 B5 B9 B4 82.76(11) . . . . ?
B2 B5 B9 B6 -44.59(10) . . . . ?
B2 B5 B9 B8 38.85(13) . . . . ?
B2 B5 B9 B10 -20.16(14) . . . . ?
B2 B3 B7 B6 -44.64(11) . . . . ?
B2 B3 B7 B8 -126.78(12) . . . . ?
B2 B3 B7 B10 -102.75(15) . . . . ?
B2 B3 B8 B4 -82.65(11) . . . . ?
B2 B3 B8 B7 44.46(11) . . . . ?
B2 B3 B8 B9 -37.73(15) . . . . ?
B2 B3 B8 B10 20.65(17) . . . . ?
B2 B7 B6 B5 -45.73(11) . . . . ?
B2 B7 B6 B9 -103.91(11) . . . . ?
B2 B7 B6 B10 -152.51(15) . . . . ?
B2 B7 B8 B4 -0.07(15) . . . . ?
B2 B7 B8 B3 -45.96(11) . . . . ?
B2 B7 B8 B9 58.48(12) . . . . ?
B2 B7 B8 B10 106.79(14) . . . . ?
B2 B7 B10 C2 150.20(18) . . . . ?
B2 B7 B10 B6 24.96(14) . . . . ?
B2 B7 B10 B9 -33.10(18) . . . . ?
B2 B7 B10 B8 -90.67(14) . . . . ?
B2 B6 B9 B5 45.87(10) . . . . ?
B2 B6 B9 B4 0.25(14) . . . . ?
B2 B6 B9 B8 -57.62(12) . . . . ?
B2 B6 B9 B10 -106.35(14) . . . . ?
B2 B6 B10 C2 -146.6(2) . . . . ?
B2 B6 B10 B7 -24.80(14) . . . . ?
B2 B6 B10 B9 91.26(13) . . . . ?
B2 B6 B10 B8 33.85(18) . . . . ?
B7 B3 B2 B1 154.48(14) . . . . ?
B7 B3 B2 B5 105.15(12) . . . . ?
B7 B3 B2 B6 46.78(12) . . . . ?
B7 B3 B8 B4 -127.11(12) . . . . ?
B7 B3 B8 B9 -82.19(13) . . . . ?
B7 B3 B8 B10 -23.81(14) . . . . ?
B7 B2 B6 B5 127.12(12) . . . . ?
B7 B2 B6 B9 82.76(13) . . . . ?
B7 B2 B6 B10 24.20(14) . . . . ?
B7 B6 B9 B5 103.70(11) . . . . ?
B7 B6 B9 B4 58.08(12) . . . . ?
B7 B6 B9 B8 0.22(10) . . . . ?
B7 B6 B9 B10 -48.52(11) . . . . ?
B7 B6 B10 C2 -121.8(3) . . . . ?
B7 B6 B10 B9 116.06(13) . . . . ?
B7 B6 B10 B8 58.65(13) . . . . ?
B7 B8 B10 C2 121.9(2) . . . . ?
B7 B8 B10 B6 -58.51(13) . . . . ?
B7 B8 B10 B9 -116.27(12) . . . . ?
B6 B5 B4 B1 107.94(12) . . . . ?
B6 B5 B4 B3 58.69(11) . . . . ?
B6 B5 B4 B9 -46.00(11) . . . . ?
B6 B5 B4 B8 0.06(14) . . . . ?
B6 B5 B2 B1 -154.53(12) . . . . ?
B6 B5 B2 B3 -105.26(11) . . . . ?
B6 B5 B2 B7 -46.45(11) . . . . ?
B6 B5 B9 B4 127.35(12) . . . . ?
B6 B5 B9 B8 83.44(13) . . . . ?
B6 B5 B9 B10 24.43(12) . . . . ?
B6 B2 B7 B3 -126.72(13) . . . . ?
B6 B2 B7 B8 -82.55(12) . . . . ?
B6 B2 B7 B10 -24.13(13) . . . . ?
B6 B7 B8 B4 -58.33(12) . . . . ?
B6 B7 B8 B3 -104.22(11) . . . . ?
B6 B7 B8 B9 0.21(10) . . . . ?
B6 B7 B8 B10 48.52(11) . . . . ?
B6 B7 B10 C2 125.2(2) . . . . ?
B6 B7 B10 B9 -58.07(12) . . . . ?
B6 B7 B10 B8 -115.63(12) . . . . ?
B6 B9 B8 B4 104.13(11) . . . . ?
B6 B9 B8 B3 57.91(13) . . . . ?
B6 B9 B8 B7 -0.21(10) . . . . ?
B6 B9 B8 B10 -48.18(11) . . . . ?
B6 B9 B10 C2 -125.1(2) . . . . ?
B6 B9 B10 B7 58.22(13) . . . . ?
B6 B9 B10 B8 116.41(13) . . . . ?
B9 B5 B4 B1 153.94(13) . . . . ?
B9 B5 B4 B3 104.69(11) . . . . ?
B9 B5 B4 B8 46.06(11) . . . . ?
B9 B5 B2 B1 -108.34(11) . . . . ?
B9 B5 B2 B3 -59.07(11) . . . . ?
B9 B5 B2 B7 -0.25(14) . . . . ?
B9 B5 B2 B6 46.19(10) . . . . ?
B9 B5 B6 B2 -126.97(11) . . . . ?
B9 B5 B6 B7 -82.94(12) . . . . ?
B9 B5 B6 B10 -24.53(13) . . . . ?
B9 B4 B3 B1 107.54(11) . . . . ?
B9 B4 B3 B2 57.84(11) . . . . ?
B9 B4 B3 B7 -0.01(14) . . . . ?
B9 B4 B3 B8 -46.50(11) . . . . ?
B9 B4 B8 B3 126.70(12) . . . . ?
B9 B4 B8 B7 82.33(12) . . . . ?
B9 B4 B8 B10 24.43(13) . . . . ?
B9 B6 B10 C2 122.1(3) . . . . ?
B9 B6 B10 B7 -116.06(13) . . . . ?
B9 B6 B10 B8 -57.42(13) . . . . ?
B9 B8 B10 C2 -121.8(2) . . . . ?
B9 B8 B10 B7 116.27(12) . . . . ?
B9 B8 B10 B6 57.75(13) . . . . ?
B8 B4 B3 B1 154.04(13) . . . . ?
B8 B4 B3 B2 104.35(11) . . . . ?
B8 B4 B3 B7 46.49(12) . . . . ?
B8 B4 B9 B5 -127.29(12) . . . . ?
B8 B4 B9 B6 -82.97(13) . . . . ?
B8 B4 B9 B10 -24.61(13) . . . . ?
B8 B3 B2 B1 107.80(13) . . . . ?
B8 B3 B2 B5 58.47(12) . . . . ?
B8 B3 B2 B7 -46.68(12) . . . . ?
B8 B3 B2 B6 0.10(15) . . . . ?
B8 B3 B7 B2 126.78(12) . . . . ?
B8 B3 B7 B6 82.14(12) . . . . ?
B8 B3 B7 B10 24.03(13) . . . . ?
B8 B7 B6 B5 57.96(12) . . . . ?
B8 B7 B6 B2 103.69(11) . . . . ?
B8 B7 B6 B9 -0.21(10) . . . . ?
B8 B7 B6 B10 -48.82(11) . . . . ?
B8 B7 B10 C2 -119.1(2) . . . . ?
B8 B7 B10 B6 115.63(12) . . . . ?
B8 B7 B10 B9 57.57(12) . . . . ?
B8 B9 B10 C2 118.5(2) . . . . ?
B8 B9 B10 B7 -58.19(13) . . . . ?
B8 B9 B10 B6 -116.41(13) . . . . ?
B10 B7 B6 B5 106.78(13) . . . . ?
B10 B7 B6 B2 152.51(15) . . . . ?
B10 B7 B6 B9 48.60(11) . . . . ?
B10 B7 B8 B4 -106.85(14) . . . . ?
B10 B7 B8 B3 -152.74(14) . . . . ?
B10 B7 B8 B9 -48.30(11) . . . . ?
B10 B6 B9 B5 152.23(13) . . . . ?
B10 B6 B9 B4 106.60(14) . . . . ?
B10 B6 B9 B8 48.74(11) . . . . ?
B10 B9 B8 B4 152.31(14) . . . . ?
B10 B9 B8 B3 106.09(15) . . . . ?
B10 B9 B8 B7 47.97(11) . . . . ?
N1 C3 C4 C5 -173.82(16) . . . . ?
N1 C7 C8 C9 177.17(16) . . . . ?
N1 C15 C16 C17 171.85(17) . . . . ?
N1 C11 C12 C13 176.2(5) . . . . ?
N1 C11A C12A C13A -179.0(12) . . . . ?
C3 N1 C7 C8 59.6(2) . . . . ?
C3 N1 C15 C16 -62.5(2) . . . . ?
C3 N1 C11 C12 179.2(4) . . . . ?
C3 N1 C11A C12A -173.5(12) . . . . ?
C3 C4 C5 C6 179.42(19) . . . . ?
C7 N1 C3 C4 57.11(19) . . . . ?
C7 N1 C15 C16 176.93(17) . . . . ?
C7 N1 C11 C12 -56.9(6) . . . . ?
C7 N1 C11A C12A -56.1(15) . . . . ?
C7 C8 C9 C10 -66.8(3) . . . . ?
C15 N1 C3 C4 -59.10(18) . . . . ?
C15 N1 C7 C8 -179.71(15) . . . . ?
C15 N1 C11 C12 57.4(6) . . . . ?
C15 N1 C11A C12A 63.2(16) . . . . ?
C15 C16 C17 C18 59.0(3) . . . . ?
C11 N1 C3 C4 -178.8(3) . . . . ?
C11 N1 C7 C8 -62.9(3) . . . . ?
C11 N1 C15 C16 57.6(3) . . . . ?
C11 C12 C13 C14 -71.2(7) . . . . ?
C11A N1 C3 C4 172.1(8) . . . . ?
C11A N1 C7 C8 -50.9(6) . . . . ?
C11A N1 C15 C16 55.5(8) . . . . ?
C11A C12A C13A C14A -164.0(14) . . . . ?

_olex2_submission_original_sample_id SK_004
_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 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.517
####################################################################### 
# 
# 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_SK_410
_database_code_depnum_ccdc_archive 'CCDC 2126518'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18.97 B10 Cl0.03 N2 O2, C16 H36 N'
_chemical_formula_sum            'C22 H54.97 B10 Cl0.03 N3 O2'
_chemical_formula_weight         502.76

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'
Cl Cl 0.3639 0.7018 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3429(2)
_cell_length_b                   10.3905(2)
_cell_length_c                   18.4914(3)
_cell_angle_alpha                84.664(2)
_cell_angle_beta                 82.6090(10)
_cell_angle_gamma                64.955(2)
_cell_volume                     1611.32(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32484
_cell_measurement_theta_min      4.6830
_cell_measurement_theta_max      78.6890

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             548.9
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.463
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.392
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46429
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.702
_diffrn_reflns_theta_max         78.765
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6506
_reflns_number_gt                6025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+0.6171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6506
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_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
Cl1 Cl 0.8500(11) 0.3476(11) 0.9820(6) 0.023(4) Uani 0.028(2) 1 d . . P A 2
C1 C 0.57640(13) 0.45089(11) 0.71570(6) 0.0200(2) Uani 1 1 d . . . . .
B1 B 0.72022(14) 0.44090(13) 0.75571(6) 0.0187(2) Uani 1 1 d . . . . .
O2 O 0.61831(10) 0.37930(10) 0.65290(5) 0.0320(2) Uani 1 1 d . . . B 1
N2 N 1.19960(12) 0.34125(11) 0.96660(5) 0.0251(2) Uani 1 1 d . . . . .
H10 H 1.131(2) 0.3193(17) 0.9908(9) 0.038 Uiso 1 1 d . U . . .
C2 C 0.48829(16) 0.38257(18) 0.61677(8) 0.0405(3) Uani 1 1 d . . . . .
H2A H 0.419103 0.481569 0.602067 0.049 Uiso 1 1 calc R U . B 1
H2B H 0.423648 0.342850 0.649949 0.049 Uiso 1 1 calc R U . B 1
B2 B 0.71259(14) 0.51505(12) 0.83510(7) 0.0187(2) Uani 1 1 d . . . . .
H2 H 0.5947(17) 0.5808(15) 0.8650(8) 0.028 Uiso 1 1 d . U . . .
N3 N 0.06821(10) 0.87949(9) 0.71637(5) 0.01785(19) Uani 1 1 d . . . . .
C3 C 0.5601(2) 0.2942(2) 0.55052(10) 0.0604(5) Uani 1 1 d . . . . .
H3A H 0.475536 0.289123 0.526175 0.091 Uiso 1 1 calc R U . . .
H3B H 0.633128 0.198074 0.565540 0.091 Uiso 1 1 calc R U . . .
H3C H 0.618265 0.337882 0.516755 0.091 Uiso 1 1 calc R U . . .
B3 B 0.81715(14) 0.54813(13) 0.74833(7) 0.0197(2) Uani 1 1 d . . . . .
H3 H 0.7820(17) 0.6431(15) 0.7082(8) 0.029 Uiso 1 1 d . U . . .
C4 C 1.18740(13) 0.39574(11) 0.89863(6) 0.0190(2) Uani 1 1 d . . . . .
B4 B 0.91976(14) 0.35554(13) 0.73502(7) 0.0190(2) Uani 1 1 d . . . . .
H4 H 0.9691(17) 0.2963(15) 0.6839(8) 0.028 Uiso 1 1 d . U . . .
C5 C 1.42316(14) 0.38395(14) 0.93274(7) 0.0270(3) Uani 1 1 d . . . . .
H5A H 1.417586 0.471797 0.952124 0.032 Uiso 1 1 calc R U . . .
H5B H 1.534392 0.324347 0.914605 0.032 Uiso 1 1 calc R U . . .
B5 B 0.81386(14) 0.32259(12) 0.82172(6) 0.0181(2) Uani 1 1 d . . . . .
H5 H 0.7816(17) 0.2356(15) 0.8416(8) 0.027 Uiso 1 1 d . U . . .
C6 C 1.35690(13) 0.30259(13) 0.99028(6) 0.0255(2) Uani 1 1 d . . . . .
H6A H 1.422191 0.198767 0.989098 0.031 Uiso 1 1 calc R U . . .
H6B H 1.349311 0.334644 1.039963 0.031 Uiso 1 1 calc R U . . .
B6 B 1.02122(14) 0.29110(13) 0.81637(7) 0.0186(2) Uani 1 1 d . . . . .
H6 H 1.1136(17) 0.1797(15) 0.8198(8) 0.028 Uiso 1 1 d . U . . .
C7 C -0.10000(12) 0.99586(11) 0.72767(6) 0.0199(2) Uani 1 1 d . . . . .
H7A H -0.095085 1.077427 0.749247 0.024 Uiso 1 1 calc R U . . .
H7B H -0.140473 1.028935 0.679324 0.024 Uiso 1 1 calc R U . . .
B7 B 0.87541(14) 0.40311(13) 0.88735(7) 0.0186(2) Uani 1 1 d . . . . .
H7 H 0.8500(18) 0.3815(18) 0.9464(12) 0.028 Uiso 0.972(2) 1 d . U P A 1
C8 C -0.21797(13) 0.95290(11) 0.77594(6) 0.0224(2) Uani 1 1 d . . . . .
H8A H -0.191362 0.938542 0.827046 0.027 Uiso 1 1 calc R U . . .
H8B H -0.211113 0.861876 0.760081 0.027 Uiso 1 1 calc R U . . .
B8 B 0.87765(14) 0.56351(13) 0.83610(7) 0.0193(2) Uani 1 1 d . . . . .
H8 H 0.8516(17) 0.6694(15) 0.8560(8) 0.029 Uiso 1 1 d . U . . .
C9 C -0.38683(13) 1.06725(13) 0.77182(7) 0.0289(3) Uani 1 1 d . . . . .
H9A H -0.391866 1.159737 0.784390 0.035 Uiso 1 1 calc R U . . .
H9B H -0.416054 1.076941 0.721361 0.035 Uiso 1 1 calc R U . . .
B9 B 1.02418(14) 0.45018(13) 0.76470(7) 0.0193(2) Uani 1 1 d . . . . .
H9 H 1.1204(17) 0.4623(15) 0.7257(8) 0.029 Uiso 1 1 d . U . . .
C10 C -0.50409(16) 1.02909(16) 0.82413(10) 0.0475(4) Uani 1 1 d . . . . .
H10A H -0.611953 1.102014 0.819551 0.071 Uiso 1 1 calc R U . . .
H10B H -0.478112 1.023949 0.874308 0.071 Uiso 1 1 calc R U . . .
H10C H -0.497698 0.936737 0.812213 0.071 Uiso 1 1 calc R U . . .
O1 O 0.43531(9) 0.51112(9) 0.73620(4) 0.02466(18) Uani 1 1 d . . . . .
N1 N 1.31590(11) 0.41654(10) 0.87535(6) 0.0228(2) Uani 1 1 d . . . . .
H1 H 1.3321(17) 0.4481(15) 0.8342(9) 0.027 Uiso 1 1 d . U . . .
B10 B 1.04495(14) 0.42062(13) 0.85518(7) 0.0192(2) Uani 1 1 d . . . . .
C11 C 0.07395(13) 0.76299(11) 0.67041(6) 0.0201(2) Uani 1 1 d . . . . .
H11A H 0.181454 0.684479 0.670157 0.024 Uiso 1 1 calc R U . . .
H11B H -0.001889 0.725256 0.694857 0.024 Uiso 1 1 calc R U . . .
C12 C 0.03684(14) 0.80410(12) 0.59181(6) 0.0239(2) Uani 1 1 d . . . . .
H12A H 0.117231 0.833700 0.564702 0.029 Uiso 1 1 calc R U . . .
H12B H -0.068629 0.885040 0.590301 0.029 Uiso 1 1 calc R U . . .
C13 C 0.03779(15) 0.67629(13) 0.55635(6) 0.0278(3) Uani 1 1 d . . . . .
H13A H 0.143247 0.595717 0.558878 0.033 Uiso 1 1 calc R U . . .
H13B H -0.042140 0.647067 0.584271 0.033 Uiso 1 1 calc R U . . .
C14 C 0.00182(17) 0.70809(16) 0.47711(7) 0.0358(3) Uani 1 1 d . . . . .
H14A H 0.082510 0.734182 0.448835 0.054 Uiso 1 1 calc R U . . .
H14B H -0.103062 0.787024 0.474283 0.054 Uiso 1 1 calc R U . . .
H14C H 0.002839 0.623557 0.457131 0.054 Uiso 1 1 calc R U . . .
C15 C 0.16829(13) 0.95411(11) 0.67939(6) 0.0203(2) Uani 1 1 d . . . . .
H15A H 0.159782 1.028244 0.711774 0.024 Uiso 1 1 calc R U . . .
H15B H 0.121706 1.003151 0.634000 0.024 Uiso 1 1 calc R U . . .
C16 C 0.34343(13) 0.86199(12) 0.65989(6) 0.0230(2) Uani 1 1 d . . . . .
H16A H 0.356153 0.782183 0.630531 0.028 Uiso 1 1 calc R U . . .
H16B H 0.396995 0.822118 0.704831 0.028 Uiso 1 1 calc R U . . .
C17 C 0.41671(14) 0.95559(14) 0.61595(7) 0.0303(3) Uani 1 1 d . . . . .
H17A H 0.365579 0.990373 0.570059 0.036 Uiso 1 1 calc R U . . .
H17B H 0.394256 1.039424 0.644333 0.036 Uiso 1 1 calc R U . . .
C18 C 0.59490(15) 0.87818(15) 0.59754(7) 0.0331(3) Uani 1 1 d . . . . .
H18A H 0.618374 0.793241 0.570829 0.050 Uiso 1 1 calc R U . . .
H18B H 0.647197 0.850103 0.642708 0.050 Uiso 1 1 calc R U . . .
H18C H 0.634118 0.941250 0.567205 0.050 Uiso 1 1 calc R U . . .
C19 C 0.12891(13) 0.80468(11) 0.78838(6) 0.0196(2) Uani 1 1 d . . . . .
H19A H 0.058149 0.760012 0.811010 0.023 Uiso 1 1 calc R U . . .
H19B H 0.235843 0.727515 0.777757 0.023 Uiso 1 1 calc R U . . .
C20 C 0.13903(13) 0.89944(12) 0.84326(6) 0.0220(2) Uani 1 1 d . . . . .
H20A H 0.035238 0.981964 0.851260 0.026 Uiso 1 1 calc R U . . .
H20B H 0.219410 0.935726 0.823854 0.026 Uiso 1 1 calc R U . . .
C21 C 0.18426(16) 0.81691(13) 0.91559(7) 0.0311(3) Uani 1 1 d . . . . .
H21A H 0.097097 0.791313 0.937833 0.037 Uiso 1 1 calc R U . . .
H21B H 0.280360 0.727670 0.906377 0.037 Uiso 1 1 calc R U . . .
C22 C 0.21637(16) 0.90321(16) 0.96874(7) 0.0358(3) Uani 1 1 d . . . . .
H22A H 0.311542 0.917793 0.949785 0.054 Uiso 1 1 calc R U . . .
H22B H 0.232893 0.851681 1.016268 0.054 Uiso 1 1 calc R U . . .
H22C H 0.125301 0.995604 0.974304 0.054 Uiso 1 1 calc R U . . .


_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
Cl1 B7 1.809(11) . ?
C1 O1 1.2207(13) . ?
C1 O2 1.3610(13) . ?
C1 B1 1.5770(16) . ?
B1 B5 1.6886(16) . ?
B1 B3 1.6954(17) . ?
B1 B4 1.6995(17) . ?
B1 B2 1.7002(17) . ?
O2 C2 1.4467(15) . ?
N2 C4 1.3279(15) . ?
N2 C6 1.4649(14) . ?
N2 H10 0.837(17) . ?
C2 C3 1.507(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 B7 1.8088(17) . ?
B2 B8 1.8162(17) . ?
B2 B5 1.8400(17) . ?
B2 B3 1.8508(17) . ?
B2 H2 1.123(14) . ?
N3 C15 1.5145(13) . ?
N3 C11 1.5216(13) . ?
N3 C19 1.5256(13) . ?
N3 C7 1.5262(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B3 B9 1.8154(17) . ?
B3 B8 1.8275(17) . ?
B3 B4 1.8414(17) . ?
B3 H3 1.134(14) . ?
C4 N1 1.3202(15) . ?
C4 B10 1.5584(16) . ?
B4 B6 1.8034(17) . ?
B4 B9 1.8085(17) . ?
B4 B5 1.8555(17) . ?
B4 H4 1.114(14) . ?
C5 N1 1.4712(15) . ?
C5 C6 1.5285(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
B5 B7 1.8109(17) . ?
B5 B6 1.8138(17) . ?
B5 H5 1.088(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
B6 B10 1.6877(17) . ?
B6 B9 1.8396(17) . ?
B6 B7 1.8478(17) . ?
B6 H6 1.115(14) . ?
C7 C8 1.5165(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
B7 B10 1.6963(17) . ?
B7 B8 1.8457(17) . ?
B7 H7 1.11(2) . ?
C8 C9 1.5276(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
B8 B10 1.6887(17) . ?
B8 B9 1.8609(17) . ?
B8 H8 1.110(14) . ?
C9 C10 1.5221(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
B9 B10 1.6937(17) . ?
B9 H9 1.121(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 H1 0.821(16) . ?
C11 C12 1.5178(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.5310(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5204(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5198(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5325(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5184(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5158(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5257(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5257(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O1 C1 O2 118.03(10) . . ?
O1 C1 B1 127.14(10) . . ?
O2 C1 B1 114.78(9) . . ?
C1 B1 B5 128.74(10) . . ?
C1 B1 B3 130.45(9) . . ?
B5 B1 B3 100.74(8) . . ?
C1 B1 B4 131.66(9) . . ?
B5 B1 B4 66.41(7) . . ?
B3 B1 B4 65.70(7) . . ?
C1 B1 B2 127.64(9) . . ?
B5 B1 B2 65.77(7) . . ?
B3 B1 B2 66.06(7) . . ?
B4 B1 B2 100.69(8) . . ?
C1 O2 C2 115.69(9) . . ?
C4 N2 C6 112.61(10) . . ?
C4 N2 H10 123.5(11) . . ?
C6 N2 H10 123.2(11) . . ?
O2 C2 C3 107.11(11) . . ?
O2 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
B1 B2 B7 111.64(8) . . ?
B1 B2 B8 111.94(9) . . ?
B7 B2 B8 61.22(7) . . ?
B1 B2 B5 56.81(6) . . ?
B7 B2 B5 59.51(6) . . ?
B8 B2 B5 102.41(8) . . ?
B1 B2 B3 56.85(7) . . ?
B7 B2 B3 102.27(8) . . ?
B8 B2 B3 59.78(7) . . ?
B5 B2 B3 89.85(7) . . ?
B1 B2 H2 120.0(7) . . ?
B7 B2 H2 118.9(7) . . ?
B8 B2 H2 119.3(7) . . ?
B5 B2 H2 131.0(7) . . ?
B3 B2 H2 132.0(7) . . ?
C15 N3 C11 111.91(8) . . ?
C15 N3 C19 111.56(8) . . ?
C11 N3 C19 105.23(8) . . ?
C15 N3 C7 105.32(8) . . ?
C11 N3 C7 111.17(8) . . ?
C19 N3 C7 111.80(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
B1 B3 B9 111.82(9) . . ?
B1 B3 B8 111.62(9) . . ?
B9 B3 B8 61.44(7) . . ?
B1 B3 B4 57.26(7) . . ?
B9 B3 B4 59.28(7) . . ?
B8 B3 B4 102.26(8) . . ?
B1 B3 B2 57.10(7) . . ?
B9 B3 B2 102.29(8) . . ?
B8 B3 B2 59.17(7) . . ?
B4 B3 B2 90.30(7) . . ?
B1 B3 H3 119.8(7) . . ?
B9 B3 H3 119.5(7) . . ?
B8 B3 H3 119.0(7) . . ?
B4 B3 H3 131.9(7) . . ?
B2 B3 H3 130.9(7) . . ?
N1 C4 N2 108.91(10) . . ?
N1 C4 B10 127.89(10) . . ?
N2 C4 B10 123.12(10) . . ?
B1 B4 B6 111.33(9) . . ?
B1 B4 B9 111.97(9) . . ?
B6 B4 B9 61.24(7) . . ?
B1 B4 B3 57.04(7) . . ?
B6 B4 B3 102.07(8) . . ?
B9 B4 B3 59.65(7) . . ?
B1 B4 B5 56.51(6) . . ?
B6 B4 B5 59.42(7) . . ?
B9 B4 B5 102.30(8) . . ?
B3 B4 B5 89.66(7) . . ?
B1 B4 H4 120.4(7) . . ?
B6 B4 H4 120.0(7) . . ?
B9 B4 H4 117.8(7) . . ?
B3 B4 H4 130.2(7) . . ?
B5 B4 H4 133.3(7) . . ?
N1 C5 C6 101.83(9) . . ?
N1 C5 H5A 111.4 . . ?
C6 C5 H5A 111.4 . . ?
N1 C5 H5B 111.4 . . ?
C6 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
B1 B5 B7 112.08(8) . . ?
B1 B5 B6 111.33(8) . . ?
B7 B5 B6 61.30(7) . . ?
B1 B5 B2 57.42(7) . . ?
B7 B5 B2 59.39(6) . . ?
B6 B5 B2 101.98(8) . . ?
B1 B5 B4 57.07(7) . . ?
B7 B5 B4 102.14(8) . . ?
B6 B5 B4 58.86(6) . . ?
B2 B5 B4 90.19(7) . . ?
B1 B5 H5 121.8(7) . . ?
B7 B5 H5 117.3(7) . . ?
B6 B5 H5 118.2(7) . . ?
B2 B5 H5 131.7(7) . . ?
B4 B5 H5 132.5(7) . . ?
N2 C6 C5 101.15(9) . . ?
N2 C6 H6A 111.5 . . ?
C5 C6 H6A 111.5 . . ?
N2 C6 H6B 111.5 . . ?
C5 C6 H6B 111.5 . . ?
H6A C6 H6B 109.4 . . ?
B10 B6 B4 112.00(9) . . ?
B10 B6 B5 111.73(8) . . ?
B4 B6 B5 61.72(7) . . ?
B10 B6 B9 57.20(7) . . ?
B4 B6 B9 59.52(7) . . ?
B5 B6 B9 102.72(8) . . ?
B10 B6 B7 57.13(7) . . ?
B4 B6 B7 102.73(8) . . ?
B5 B6 B7 59.27(6) . . ?
B9 B6 B7 90.63(7) . . ?
B10 B6 H6 119.5(7) . . ?
B4 B6 H6 119.4(7) . . ?
B5 B6 H6 119.3(7) . . ?
B9 B6 H6 131.3(7) . . ?
B7 B6 H6 130.8(7) . . ?
C8 C7 N3 115.42(8) . . ?
C8 C7 H7A 108.4 . . ?
N3 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
N3 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
B10 B7 B2 111.45(9) . . ?
B10 B7 Cl1 119.1(3) . . ?
B2 B7 Cl1 123.8(3) . . ?
B10 B7 B5 111.46(9) . . ?
B2 B7 B5 61.10(7) . . ?
Cl1 B7 B5 116.1(3) . . ?
B10 B7 B8 56.76(7) . . ?
B2 B7 B8 59.59(7) . . ?
Cl1 B7 B8 137.0(3) . . ?
B5 B7 B8 102.39(8) . . ?
B10 B7 B6 56.68(7) . . ?
B2 B7 B6 101.87(8) . . ?
Cl1 B7 B6 125.4(3) . . ?
B5 B7 B6 59.43(6) . . ?
B8 B7 B6 89.78(8) . . ?
B10 B7 H7 120.8(8) . . ?
B2 B7 H7 119.0(8) . . ?
B5 B7 H7 118.7(8) . . ?
B8 B7 H7 131.7(8) . . ?
B6 B7 H7 131.8(8) . . ?
C7 C8 C9 110.62(9) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
B10 B8 B2 111.44(8) . . ?
B10 B8 B3 110.93(9) . . ?
B2 B8 B3 61.05(7) . . ?
B10 B8 B7 57.15(7) . . ?
B2 B8 B7 59.19(6) . . ?
B3 B8 B7 101.75(8) . . ?
B10 B8 B9 56.75(7) . . ?
B2 B8 B9 101.86(8) . . ?
B3 B8 B9 58.96(6) . . ?
B7 B8 B9 90.03(7) . . ?
B10 B8 H8 120.6(7) . . ?
B2 B8 H8 117.9(7) . . ?
B3 B8 H8 120.5(7) . . ?
B7 B8 H8 129.7(7) . . ?
B9 B8 H8 133.6(7) . . ?
C10 C9 C8 110.69(11) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
B10 B9 B4 111.46(9) . . ?
B10 B9 B3 111.29(9) . . ?
B4 B9 B3 61.08(7) . . ?
B10 B9 B6 56.88(7) . . ?
B4 B9 B6 59.24(6) . . ?
B3 B9 B6 101.68(8) . . ?
B10 B9 B8 56.49(7) . . ?
B4 B9 B8 102.24(8) . . ?
B3 B9 B8 59.60(7) . . ?
B6 B9 B8 89.57(7) . . ?
B10 B9 H9 120.4(7) . . ?
B4 B9 H9 117.8(7) . . ?
B3 B9 H9 120.6(7) . . ?
B6 B9 H9 129.7(7) . . ?
B8 B9 H9 133.8(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 N1 C5 112.27(10) . . ?
C4 N1 H1 124.0(10) . . ?
C5 N1 H1 123.7(10) . . ?
C4 B10 B6 124.42(9) . . ?
C4 B10 B8 134.44(9) . . ?
B6 B10 B8 101.08(8) . . ?
C4 B10 B9 130.97(10) . . ?
B6 B10 B9 65.92(7) . . ?
B8 B10 B9 66.76(7) . . ?
C4 B10 B7 127.31(10) . . ?
B6 B10 B7 66.19(7) . . ?
B8 B10 B7 66.09(7) . . ?
B9 B10 B7 101.31(9) . . ?
C12 C11 N3 116.90(9) . . ?
C12 C11 H11A 108.1 . . ?
N3 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
N3 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 C13 109.10(9) . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 112.66(10) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 116.86(9) . . ?
N3 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
N3 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 107.89(9) . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C16 113.09(10) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 115.17(8) . . ?
C20 C19 H19A 108.5 . . ?
N3 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N3 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 110.44(9) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.74(10) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_SK_400_1_EtOH_2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2120674'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 B10 N4'
_chemical_formula_sum            'C6 H24 B10 N4'
_chemical_formula_weight         260.39

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8909(4)
_cell_length_b                   9.1167(5)
_cell_length_c                   9.7494(4)
_cell_angle_alpha                89.142(4)
_cell_angle_beta                 84.441(3)
_cell_angle_gamma                80.010(4)
_cell_volume                     774.60(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.9(3)
_cell_measurement_reflns_used    7231
_cell_measurement_theta_min      9.1240
_cell_measurement_theta_max      78.0410
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.425
_oxdiff_exptl_absorpt_empirical_full_max 4.645
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.9(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3446
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.557
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3446
_reflns_number_gt                3139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 3-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+0.1421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3446
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.07487(18) 0.60213(18) 0.18104(16) 0.0227(4) Uani 1 1 d . . . . .
B1 B 0.0702(2) 0.6698(2) 0.21172(18) 0.0232(4) Uani 1 1 d . . . . .
N2 N -0.16487(18) 0.64797(17) 0.08293(15) 0.0286(4) Uani 1 1 d . . . . .
H12 H -0.240(3) 0.600(3) 0.079(2) 0.043 Uiso 1 1 d . U . . .
C2 C -0.2414(2) 0.4168(2) 0.25016(18) 0.0294(4) Uani 1 1 d . . . . .
H2A H -0.244787 0.343999 0.322070 0.044 Uiso 1 1 calc R U . . .
H2B H -0.232035 0.368487 0.162153 0.044 Uiso 1 1 calc R U . . .
H2C H -0.334026 0.489268 0.259732 0.044 Uiso 1 1 calc R U . . .
B2 B 0.2552(2) 0.5799(2) 0.19955(19) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.283164 0.467536 0.154334 0.029 Uiso 1 1 calc R U . . .
N3 N 0.61442(16) 0.75226(16) 0.47940(15) 0.0261(3) Uani 1 1 d . . . . .
H1 H 0.570(3) 0.681(3) 0.505(2) 0.039 Uiso 1 1 d . U . . .
C3 C -0.1496(2) 0.7710(2) -0.01108(19) 0.0340(4) Uani 1 1 d . . . . .
H3A H -0.249275 0.817225 -0.034546 0.051 Uiso 1 1 calc R U . . .
H3B H -0.086902 0.734274 -0.093242 0.051 Uiso 1 1 calc R U . . .
H3C H -0.102614 0.842875 0.032491 0.051 Uiso 1 1 calc R U . . .
B3 B 0.1488(2) 0.6481(2) 0.36391(18) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.093157 0.588323 0.447654 0.027 Uiso 1 1 calc R U . . .
N4 N 0.63464(17) 0.94243(16) 0.32977(15) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.715(3) 0.952(3) 0.370(2) 0.044 Uiso 1 1 d . U . . .
C4 C 0.56126(19) 0.83399(18) 0.37549(17) 0.0244(4) Uani 1 1 d . . . . .
B4 B 0.0866(2) 0.8330(2) 0.28605(19) 0.0245(4) Uani 1 1 d . . . . .
H4 H -0.016844 0.917818 0.308339 0.029 Uiso 1 1 calc R U . . .
C5 C 0.74839(19) 0.77040(19) 0.54893(18) 0.0279(4) Uani 1 1 d . . . . .
H5A H 0.762090 0.698256 0.621398 0.042 Uiso 1 1 calc R U . . .
H5B H 0.733252 0.868838 0.587272 0.042 Uiso 1 1 calc R U . . .
H5C H 0.837869 0.756035 0.483811 0.042 Uiso 1 1 calc R U . . .
B5 B 0.1943(2) 0.7651(2) 0.12127(19) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.174765 0.797207 0.014397 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5952(2) 1.0421(2) 0.21585(19) 0.0346(4) Uani 1 1 d . . . . .
H6A H 0.687347 1.065129 0.167131 0.052 Uiso 1 1 calc R U . . .
H6B H 0.531834 1.132337 0.250988 0.052 Uiso 1 1 calc R U . . .
H6C H 0.540502 0.994695 0.154265 0.052 Uiso 1 1 calc R U . . .
B6 B 0.2365(2) 0.8048(2) 0.40305(18) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.214966 0.855310 0.506399 0.028 Uiso 1 1 calc R U . . .
B7 B 0.2693(2) 0.8876(2) 0.23083(19) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.273538 1.003350 0.199409 0.030 Uiso 1 1 calc R U . . .
B8 B 0.3884(2) 0.7101(2) 0.16839(19) 0.0261(4) Uani 1 1 d . . . . .
H8 H 0.485375 0.686593 0.088249 0.031 Uiso 1 1 calc R U . . .
B9 B 0.3539(2) 0.6282(2) 0.34145(18) 0.0225(4) Uani 1 1 d . . . . .
H9 H 0.424679 0.540181 0.396938 0.027 Uiso 1 1 calc R U . . .
B10 B 0.4134(2) 0.7945(2) 0.31635(19) 0.0242(4) Uani 1 1 d . . . . .
N1 N -0.10971(16) 0.49066(16) 0.26006(15) 0.0255(3) Uani 1 1 d . . . . .
H111 H -0.055(3) 0.464(2) 0.328(2) 0.038 Uiso 1 1 d . U . . .


_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
C1 N2 1.323(2) . ?
C1 N1 1.327(2) . ?
C1 B1 1.578(2) . ?
B1 B5 1.695(2) . ?
B1 B3 1.695(2) . ?
B1 B4 1.700(2) . ?
B1 B2 1.700(3) . ?
N2 C3 1.454(2) . ?
N2 H12 0.86(3) . ?
C2 N1 1.460(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
B2 B9 1.807(2) . ?
B2 B8 1.820(3) . ?
B2 B3 1.839(3) . ?
B2 B5 1.857(3) . ?
B2 H2 1.1000 . ?
N3 C4 1.324(2) . ?
N3 C5 1.461(2) . ?
N3 H1 0.84(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
B3 B9 1.793(2) . ?
B3 B6 1.804(2) . ?
B3 B4 1.856(3) . ?
B3 H3 1.1000 . ?
N4 C4 1.325(2) . ?
N4 C6 1.455(2) . ?
N4 H10 0.87(2) . ?
C4 B10 1.583(2) . ?
B4 B7 1.812(3) . ?
B4 B6 1.819(3) . ?
B4 B5 1.846(3) . ?
B4 H4 1.1000 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
B5 B7 1.807(2) . ?
B5 B8 1.813(3) . ?
B5 H5 1.1000 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
B6 B10 1.701(3) . ?
B6 B9 1.835(3) . ?
B6 B7 1.849(3) . ?
B6 H6 1.1000 . ?
B7 B10 1.693(3) . ?
B7 B8 1.849(3) . ?
B7 H7 1.1000 . ?
B8 B10 1.696(3) . ?
B8 B9 1.855(3) . ?
B8 H8 1.1000 . ?
B9 B10 1.698(2) . ?
B9 H9 1.1000 . ?
N1 H111 0.87(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
N2 C1 N1 117.35(15) . . ?
N2 C1 B1 125.16(15) . . ?
N1 C1 B1 117.49(14) . . ?
C1 B1 B5 136.08(14) . . ?
C1 B1 B3 123.40(14) . . ?
B5 B1 B3 100.43(12) . . ?
C1 B1 B4 131.57(15) . . ?
B5 B1 B4 65.90(11) . . ?
B3 B1 B4 66.28(11) . . ?
C1 B1 B2 126.67(14) . . ?
B5 B1 B2 66.33(11) . . ?
B3 B1 B2 65.57(11) . . ?
B4 B1 B2 101.15(13) . . ?
C1 N2 C3 125.89(15) . . ?
C1 N2 H12 114.3(16) . . ?
C3 N2 H12 119.7(16) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B1 B2 B9 111.24(13) . . ?
B1 B2 B8 111.28(14) . . ?
B9 B2 B8 61.53(10) . . ?
B1 B2 B3 57.10(10) . . ?
B9 B2 B3 58.91(10) . . ?
B8 B2 B3 102.07(12) . . ?
B1 B2 B5 56.70(10) . . ?
B9 B2 B5 101.70(12) . . ?
B8 B2 B5 59.07(10) . . ?
B3 B2 B5 89.64(11) . . ?
B1 B2 H2 119.0 . . ?
B9 B2 H2 120.5 . . ?
B8 B2 H2 120.2 . . ?
B3 B2 H2 131.2 . . ?
B5 B2 H2 131.5 . . ?
C4 N3 C5 125.72(14) . . ?
C4 N3 H1 117.2(16) . . ?
C5 N3 H1 117.0(16) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
B1 B3 B9 112.14(13) . . ?
B1 B3 B6 111.95(13) . . ?
B9 B3 B6 61.35(10) . . ?
B1 B3 B2 57.33(10) . . ?
B9 B3 B2 59.66(10) . . ?
B6 B3 B2 102.81(12) . . ?
B1 B3 B4 56.97(10) . . ?
B9 B3 B4 102.57(12) . . ?
B6 B3 B4 59.60(10) . . ?
B2 B3 B4 90.59(11) . . ?
B1 B3 H3 118.6 . . ?
B9 B3 H3 120.0 . . ?
B6 B3 H3 120.0 . . ?
B2 B3 H3 130.6 . . ?
B4 B3 H3 130.9 . . ?
C4 N4 C6 125.89(15) . . ?
C4 N4 H10 116.5(16) . . ?
C6 N4 H10 117.6(16) . . ?
N3 C4 N4 117.85(15) . . ?
N3 C4 B10 116.98(14) . . ?
N4 C4 B10 125.17(16) . . ?
B1 B4 B7 111.33(14) . . ?
B1 B4 B6 111.00(14) . . ?
B7 B4 B6 61.22(10) . . ?
B1 B4 B5 56.92(10) . . ?
B7 B4 B5 59.21(10) . . ?
B6 B4 B5 101.82(13) . . ?
B1 B4 B3 56.75(10) . . ?
B7 B4 B3 101.43(13) . . ?
B6 B4 B3 58.78(9) . . ?
B5 B4 B3 89.44(12) . . ?
B1 B4 H4 119.1 . . ?
B7 B4 H4 120.4 . . ?
B6 B4 H4 120.6 . . ?
B5 B4 H4 131.2 . . ?
B3 B4 H4 131.7 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
B1 B5 B7 111.77(13) . . ?
B1 B5 B8 111.85(13) . . ?
B7 B5 B8 61.44(11) . . ?
B1 B5 B4 57.18(10) . . ?
B7 B5 B4 59.44(10) . . ?
B8 B5 B4 102.75(12) . . ?
B1 B5 B2 56.96(10) . . ?
B7 B5 B2 102.20(12) . . ?
B8 B5 B2 59.44(10) . . ?
B4 B5 B2 90.32(11) . . ?
B1 B5 H5 118.8 . . ?
B7 B5 H5 120.2 . . ?
B8 B5 H5 119.9 . . ?
B4 B5 H5 130.8 . . ?
B2 B5 H5 131.1 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B10 B6 B3 111.46(13) . . ?
B10 B6 B4 111.45(13) . . ?
B3 B6 B4 61.62(10) . . ?
B10 B6 B9 57.23(10) . . ?
B3 B6 B9 59.02(9) . . ?
B4 B6 B9 102.35(12) . . ?
B10 B6 B7 56.79(10) . . ?
B3 B6 B7 101.99(11) . . ?
B4 B6 B7 59.18(10) . . ?
B9 B6 B7 90.01(11) . . ?
B10 B6 H6 118.9 . . ?
B3 B6 H6 120.3 . . ?
B4 B6 H6 120.1 . . ?
B9 B6 H6 131.0 . . ?
B7 B6 H6 131.3 . . ?
B10 B7 B5 111.74(13) . . ?
B10 B7 B4 112.20(13) . . ?
B5 B7 B4 61.35(10) . . ?
B10 B7 B6 57.19(10) . . ?
B5 B7 B6 102.18(12) . . ?
B4 B7 B6 59.60(10) . . ?
B10 B7 B8 57.01(10) . . ?
B5 B7 B8 59.43(10) . . ?
B4 B7 B8 102.67(12) . . ?
B6 B7 B8 90.17(12) . . ?
B10 B7 H7 118.6 . . ?
B5 B7 H7 120.3 . . ?
B4 B7 H7 119.8 . . ?
B6 B7 H7 131.1 . . ?
B8 B7 H7 131.0 . . ?
B10 B8 B5 111.31(14) . . ?
B10 B8 B2 111.34(13) . . ?
B5 B8 B2 61.49(10) . . ?
B10 B8 B7 56.84(10) . . ?
B5 B8 B7 59.13(10) . . ?
B2 B8 B7 102.02(13) . . ?
B10 B8 B9 56.91(10) . . ?
B5 B8 B9 101.55(12) . . ?
B2 B8 B9 58.89(10) . . ?
B7 B8 B9 89.38(12) . . ?
B10 B8 H8 119.0 . . ?
B5 B8 H8 120.4 . . ?
B2 B8 H8 120.3 . . ?
B7 B8 H8 131.3 . . ?
B9 B8 H8 131.6 . . ?
B10 B9 B3 112.16(14) . . ?
B10 B9 B2 111.90(13) . . ?
B3 B9 B2 61.43(10) . . ?
B10 B9 B6 57.39(10) . . ?
B3 B9 B6 59.63(10) . . ?
B2 B9 B6 102.84(12) . . ?
B10 B9 B8 56.83(10) . . ?
B3 B9 B8 102.47(12) . . ?
B2 B9 B8 59.58(10) . . ?
B6 B9 B8 90.43(12) . . ?
B10 B9 H9 118.7 . . ?
B3 B9 H9 119.9 . . ?
B2 B9 H9 119.9 . . ?
B6 B9 H9 130.6 . . ?
B8 B9 H9 131.1 . . ?
C4 B10 B7 135.75(15) . . ?
C4 B10 B8 132.11(15) . . ?
B7 B10 B8 66.15(12) . . ?
C4 B10 B9 123.66(15) . . ?
B7 B10 B9 100.42(13) . . ?
B8 B10 B9 66.27(11) . . ?
C4 B10 B6 126.42(14) . . ?
B7 B10 B6 66.02(11) . . ?
B8 B10 B6 100.90(13) . . ?
B9 B10 B6 65.37(11) . . ?
C1 N1 C2 125.48(15) . . ?
C1 N1 H111 117.6(15) . . ?
C2 N1 H111 116.7(15) . . ?

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
N2 C1 B1 B5 -24.1(3) . . . . ?
N1 C1 B1 B5 156.06(19) . . . . ?
N2 C1 B1 B3 160.19(16) . . . . ?
N1 C1 B1 B3 -19.6(2) . . . . ?
N2 C1 B1 B4 73.6(2) . . . . ?
N1 C1 B1 B4 -106.2(2) . . . . ?
N2 C1 B1 B2 -117.1(2) . . . . ?
N1 C1 B1 B2 63.1(2) . . . . ?
N1 C1 N2 C3 177.80(16) . . . . ?
B1 C1 N2 C3 -2.0(3) . . . . ?
C1 B1 B2 B9 -138.86(15) . . . . ?
B5 B1 B2 B9 90.28(13) . . . . ?
B3 B1 B2 B9 -24.30(13) . . . . ?
B4 B1 B2 B9 33.02(16) . . . . ?
C1 B1 B2 B8 154.56(15) . . . . ?
B5 B1 B2 B8 23.71(13) . . . . ?
B3 B1 B2 B8 -90.88(14) . . . . ?
B4 B1 B2 B8 -33.55(16) . . . . ?
C1 B1 B2 B3 -114.56(18) . . . . ?
B5 B1 B2 B3 114.59(12) . . . . ?
B4 B1 B2 B3 57.33(11) . . . . ?
C1 B1 B2 B5 130.85(18) . . . . ?
B3 B1 B2 B5 -114.59(12) . . . . ?
B4 B1 B2 B5 -57.26(11) . . . . ?
C1 B1 B3 B9 143.76(15) . . . . ?
B5 B1 B3 B9 -33.20(16) . . . . ?
B4 B1 B3 B9 -90.90(14) . . . . ?
B2 B1 B3 B9 24.67(13) . . . . ?
C1 B1 B3 B6 -149.45(15) . . . . ?
B5 B1 B3 B6 33.59(17) . . . . ?
B4 B1 B3 B6 -24.10(13) . . . . ?
B2 B1 B3 B6 91.46(14) . . . . ?
C1 B1 B3 B2 119.09(18) . . . . ?
B5 B1 B3 B2 -57.87(12) . . . . ?
B4 B1 B3 B2 -115.57(12) . . . . ?
C1 B1 B3 B4 -125.34(19) . . . . ?
B5 B1 B3 B4 57.70(12) . . . . ?
B2 B1 B3 B4 115.57(12) . . . . ?
B9 B2 B3 B1 153.39(14) . . . . ?
B8 B2 B3 B1 107.67(14) . . . . ?
B5 B2 B3 B1 49.47(10) . . . . ?
B1 B2 B3 B9 -153.39(14) . . . . ?
B8 B2 B3 B9 -45.71(12) . . . . ?
B5 B2 B3 B9 -103.92(12) . . . . ?
B1 B2 B3 B6 -108.03(13) . . . . ?
B9 B2 B3 B6 45.36(11) . . . . ?
B8 B2 B3 B6 -0.36(15) . . . . ?
B5 B2 B3 B6 -58.56(13) . . . . ?
B1 B2 B3 B4 -49.14(10) . . . . ?
B9 B2 B3 B4 104.25(12) . . . . ?
B8 B2 B3 B4 58.53(13) . . . . ?
B5 B2 B3 B4 0.33(11) . . . . ?
C5 N3 C4 N4 -0.2(3) . . . . ?
C5 N3 C4 B10 -179.79(15) . . . . ?
C6 N4 C4 N3 179.01(17) . . . . ?
C6 N4 C4 B10 -1.4(3) . . . . ?
C1 B1 B4 B7 -155.63(16) . . . . ?
B5 B1 B4 B7 -24.49(13) . . . . ?
B3 B1 B4 B7 89.91(14) . . . . ?
B2 B1 B4 B7 33.07(16) . . . . ?
C1 B1 B4 B6 138.18(17) . . . . ?
B5 B1 B4 B6 -90.68(14) . . . . ?
B3 B1 B4 B6 23.73(13) . . . . ?
B2 B1 B4 B6 -33.12(16) . . . . ?
C1 B1 B4 B5 -131.1(2) . . . . ?
B3 B1 B4 B5 114.40(13) . . . . ?
B2 B1 B4 B5 57.56(12) . . . . ?
C1 B1 B4 B3 114.5(2) . . . . ?
B5 B1 B4 B3 -114.40(13) . . . . ?
B2 B1 B4 B3 -56.84(11) . . . . ?
B9 B3 B4 B1 108.40(13) . . . . ?
B6 B3 B4 B1 153.95(14) . . . . ?
B2 B3 B4 B1 49.41(11) . . . . ?
B1 B3 B4 B7 -108.13(14) . . . . ?
B9 B3 B4 B7 0.27(13) . . . . ?
B6 B3 B4 B7 45.82(11) . . . . ?
B2 B3 B4 B7 -58.72(12) . . . . ?
B1 B3 B4 B6 -153.95(14) . . . . ?
B9 B3 B4 B6 -45.55(11) . . . . ?
B2 B3 B4 B6 -104.54(12) . . . . ?
B1 B3 B4 B5 -49.74(11) . . . . ?
B9 B3 B4 B5 58.66(12) . . . . ?
B6 B3 B4 B5 104.20(12) . . . . ?
B2 B3 B4 B5 -0.33(11) . . . . ?
C1 B1 B5 B7 150.32(18) . . . . ?
B3 B1 B5 B7 -33.34(17) . . . . ?
B4 B1 B5 B7 24.63(14) . . . . ?
B2 B1 B5 B7 -90.67(14) . . . . ?
C1 B1 B5 B8 -142.91(19) . . . . ?
B3 B1 B5 B8 33.43(16) . . . . ?
B4 B1 B5 B8 91.40(14) . . . . ?
B2 B1 B5 B8 -23.90(13) . . . . ?
C1 B1 B5 B4 125.7(2) . . . . ?
B3 B1 B5 B4 -57.97(12) . . . . ?
B2 B1 B5 B4 -115.30(12) . . . . ?
C1 B1 B5 B2 -119.0(2) . . . . ?
B3 B1 B5 B2 57.34(11) . . . . ?
B4 B1 B5 B2 115.30(12) . . . . ?
B7 B4 B5 B1 153.29(15) . . . . ?
B6 B4 B5 B1 107.50(14) . . . . ?
B3 B4 B5 B1 49.61(11) . . . . ?
B1 B4 B5 B7 -153.29(15) . . . . ?
B6 B4 B5 B7 -45.79(11) . . . . ?
B3 B4 B5 B7 -103.68(12) . . . . ?
B1 B4 B5 B8 -107.94(14) . . . . ?
B7 B4 B5 B8 45.35(11) . . . . ?
B6 B4 B5 B8 -0.44(14) . . . . ?
B3 B4 B5 B8 -58.33(12) . . . . ?
B1 B4 B5 B2 -49.28(11) . . . . ?
B7 B4 B5 B2 104.01(12) . . . . ?
B6 B4 B5 B2 58.22(12) . . . . ?
B3 B4 B5 B2 0.33(11) . . . . ?
B9 B2 B5 B1 -107.86(13) . . . . ?
B8 B2 B5 B1 -154.10(14) . . . . ?
B3 B2 B5 B1 -49.77(10) . . . . ?
B1 B2 B5 B7 108.18(13) . . . . ?
B9 B2 B5 B7 0.32(15) . . . . ?
B8 B2 B5 B7 -45.92(12) . . . . ?
B3 B2 B5 B7 58.41(13) . . . . ?
B1 B2 B5 B8 154.10(14) . . . . ?
B9 B2 B5 B8 46.24(11) . . . . ?
B3 B2 B5 B8 104.33(12) . . . . ?
B1 B2 B5 B4 49.44(10) . . . . ?
B9 B2 B5 B4 -58.42(12) . . . . ?
B8 B2 B5 B4 -104.66(12) . . . . ?
B3 B2 B5 B4 -0.33(11) . . . . ?
B1 B3 B6 B10 -80.16(17) . . . . ?
B9 B3 B6 B10 23.90(12) . . . . ?
B2 B3 B6 B10 -20.51(16) . . . . ?
B4 B3 B6 B10 -103.55(14) . . . . ?
B1 B3 B6 B4 23.39(13) . . . . ?
B9 B3 B6 B4 127.45(13) . . . . ?
B2 B3 B6 B4 83.04(12) . . . . ?
B1 B3 B6 B9 -104.06(14) . . . . ?
B2 B3 B6 B9 -44.40(11) . . . . ?
B4 B3 B6 B9 -127.45(13) . . . . ?
B1 B3 B6 B7 -21.37(17) . . . . ?
B9 B3 B6 B7 82.69(12) . . . . ?
B2 B3 B6 B7 38.28(15) . . . . ?
B4 B3 B6 B7 -44.76(11) . . . . ?
B1 B4 B6 B10 80.39(16) . . . . ?
B7 B4 B6 B10 -23.12(13) . . . . ?
B5 B4 B6 B10 21.51(16) . . . . ?
B3 B4 B6 B10 103.56(14) . . . . ?
B1 B4 B6 B3 -23.17(13) . . . . ?
B7 B4 B6 B3 -126.68(13) . . . . ?
B5 B4 B6 B3 -82.04(12) . . . . ?
B1 B4 B6 B9 21.00(16) . . . . ?
B7 B4 B6 B9 -82.51(12) . . . . ?
B5 B4 B6 B9 -37.87(14) . . . . ?
B3 B4 B6 B9 44.17(11) . . . . ?
B1 B4 B6 B7 103.51(15) . . . . ?
B5 B4 B6 B7 44.63(11) . . . . ?
B3 B4 B6 B7 126.68(13) . . . . ?
B1 B5 B7 B10 80.23(17) . . . . ?
B8 B5 B7 B10 -23.60(13) . . . . ?
B4 B5 B7 B10 104.22(14) . . . . ?
B2 B5 B7 B10 21.17(17) . . . . ?
B1 B5 B7 B4 -24.00(14) . . . . ?
B8 B5 B7 B4 -127.82(12) . . . . ?
B2 B5 B7 B4 -83.05(12) . . . . ?
B1 B5 B7 B6 20.94(17) . . . . ?
B8 B5 B7 B6 -82.88(12) . . . . ?
B4 B5 B7 B6 44.94(11) . . . . ?
B2 B5 B7 B6 -38.11(14) . . . . ?
B1 B5 B7 B8 103.82(15) . . . . ?
B4 B5 B7 B8 127.82(12) . . . . ?
B2 B5 B7 B8 44.77(11) . . . . ?
B1 B4 B7 B10 -79.61(17) . . . . ?
B6 B4 B7 B10 23.36(13) . . . . ?
B5 B4 B7 B10 -103.46(15) . . . . ?
B3 B4 B7 B10 -21.05(16) . . . . ?
B1 B4 B7 B5 23.85(13) . . . . ?
B6 B4 B7 B5 126.82(13) . . . . ?
B3 B4 B7 B5 82.41(12) . . . . ?
B1 B4 B7 B6 -102.97(14) . . . . ?
B5 B4 B7 B6 -126.82(13) . . . . ?
B3 B4 B7 B6 -44.41(10) . . . . ?
B1 B4 B7 B8 -20.35(16) . . . . ?
B6 B4 B7 B8 82.63(12) . . . . ?
B5 B4 B7 B8 -44.19(11) . . . . ?
B3 B4 B7 B8 38.22(14) . . . . ?
B3 B6 B7 B10 -107.93(14) . . . . ?
B4 B6 B7 B10 -154.10(14) . . . . ?
B9 B6 B7 B10 -49.68(11) . . . . ?
B10 B6 B7 B5 108.16(14) . . . . ?
B3 B6 B7 B5 0.22(15) . . . . ?
B4 B6 B7 B5 -45.94(12) . . . . ?
B9 B6 B7 B5 58.47(13) . . . . ?
B10 B6 B7 B4 154.10(14) . . . . ?
B3 B6 B7 B4 46.17(12) . . . . ?
B9 B6 B7 B4 104.42(11) . . . . ?
B10 B6 B7 B8 49.47(11) . . . . ?
B3 B6 B7 B8 -58.46(13) . . . . ?
B4 B6 B7 B8 -104.63(12) . . . . ?
B9 B6 B7 B8 -0.21(11) . . . . ?
B1 B5 B8 B10 -80.21(16) . . . . ?
B7 B5 B8 B10 23.48(12) . . . . ?
B4 B5 B8 B10 -20.75(16) . . . . ?
B2 B5 B8 B10 -103.45(14) . . . . ?
B1 B5 B8 B2 23.24(13) . . . . ?
B7 B5 B8 B2 126.92(13) . . . . ?
B4 B5 B8 B2 82.70(12) . . . . ?
B1 B5 B8 B7 -103.69(14) . . . . ?
B4 B5 B8 B7 -44.22(11) . . . . ?
B2 B5 B8 B7 -126.92(13) . . . . ?
B1 B5 B8 B9 -21.44(16) . . . . ?
B7 B5 B8 B9 82.24(12) . . . . ?
B4 B5 B8 B9 38.02(14) . . . . ?
B2 B5 B8 B9 -44.68(11) . . . . ?
B1 B2 B8 B10 80.34(17) . . . . ?
B9 B2 B8 B10 -23.02(14) . . . . ?
B3 B2 B8 B10 21.20(18) . . . . ?
B5 B2 B8 B10 103.41(16) . . . . ?
B1 B2 B8 B5 -23.07(12) . . . . ?
B9 B2 B8 B5 -126.43(13) . . . . ?
B3 B2 B8 B5 -82.21(12) . . . . ?
B1 B2 B8 B7 21.49(16) . . . . ?
B9 B2 B8 B7 -81.88(12) . . . . ?
B3 B2 B8 B7 -37.66(15) . . . . ?
B5 B2 B8 B7 44.55(11) . . . . ?
B1 B2 B8 B9 103.36(14) . . . . ?
B3 B2 B8 B9 44.22(11) . . . . ?
B5 B2 B8 B9 126.43(13) . . . . ?
B5 B7 B8 B10 -153.69(14) . . . . ?
B4 B7 B8 B10 -108.41(13) . . . . ?
B6 B7 B8 B10 -49.61(10) . . . . ?
B10 B7 B8 B5 153.69(14) . . . . ?
B4 B7 B8 B5 45.28(11) . . . . ?
B6 B7 B8 B5 104.08(12) . . . . ?
B10 B7 B8 B2 107.78(14) . . . . ?
B5 B7 B8 B2 -45.91(12) . . . . ?
B4 B7 B8 B2 -0.63(15) . . . . ?
B6 B7 B8 B2 58.17(13) . . . . ?
B10 B7 B8 B9 49.82(11) . . . . ?
B5 B7 B8 B9 -103.87(12) . . . . ?
B4 B7 B8 B9 -58.59(13) . . . . ?
B6 B7 B8 B9 0.21(11) . . . . ?
B1 B3 B9 B10 79.67(16) . . . . ?
B6 B3 B9 B10 -24.07(12) . . . . ?
B2 B3 B9 B10 103.70(14) . . . . ?
B4 B3 B9 B10 20.49(15) . . . . ?
B1 B3 B9 B2 -24.02(13) . . . . ?
B6 B3 B9 B2 -127.76(12) . . . . ?
B4 B3 B9 B2 -83.21(12) . . . . ?
B1 B3 B9 B6 103.74(14) . . . . ?
B2 B3 B9 B6 127.76(12) . . . . ?
B4 B3 B9 B6 44.55(11) . . . . ?
B1 B3 B9 B8 20.67(16) . . . . ?
B6 B3 B9 B8 -83.07(12) . . . . ?
B2 B3 B9 B8 44.69(11) . . . . ?
B4 B3 B9 B8 -38.52(13) . . . . ?
B1 B2 B9 B10 -80.32(17) . . . . ?
B8 B2 B9 B10 23.09(14) . . . . ?
B3 B2 B9 B10 -104.12(15) . . . . ?
B5 B2 B9 B10 -21.72(17) . . . . ?
B1 B2 B9 B3 23.80(12) . . . . ?
B8 B2 B9 B3 127.22(13) . . . . ?
B5 B2 B9 B3 82.40(12) . . . . ?
B1 B2 B9 B6 -20.59(16) . . . . ?
B8 B2 B9 B6 82.83(13) . . . . ?
B3 B2 B9 B6 -44.39(11) . . . . ?
B5 B2 B9 B6 38.01(14) . . . . ?
B1 B2 B9 B8 -103.42(15) . . . . ?
B3 B2 B9 B8 -127.22(13) . . . . ?
B5 B2 B9 B8 -44.82(11) . . . . ?
B3 B6 B9 B10 153.36(14) . . . . ?
B4 B6 B9 B10 107.72(13) . . . . ?
B7 B6 B9 B10 49.34(11) . . . . ?
B10 B6 B9 B3 -153.36(14) . . . . ?
B4 B6 B9 B3 -45.65(11) . . . . ?
B7 B6 B9 B3 -104.02(12) . . . . ?
B10 B6 B9 B2 -107.96(13) . . . . ?
B3 B6 B9 B2 45.40(11) . . . . ?
B4 B6 B9 B2 -0.24(14) . . . . ?
B7 B6 B9 B2 -58.62(12) . . . . ?
B10 B6 B9 B8 -49.13(10) . . . . ?
B3 B6 B9 B8 104.23(12) . . . . ?
B4 B6 B9 B8 58.58(12) . . . . ?
B7 B6 B9 B8 0.21(11) . . . . ?
B5 B8 B9 B10 -108.04(14) . . . . ?
B2 B8 B9 B10 -154.23(16) . . . . ?
B7 B8 B9 B10 -49.77(11) . . . . ?
B10 B8 B9 B3 108.48(14) . . . . ?
B5 B8 B9 B3 0.44(14) . . . . ?
B2 B8 B9 B3 -45.75(11) . . . . ?
B7 B8 B9 B3 58.71(12) . . . . ?
B10 B8 B9 B2 154.23(16) . . . . ?
B5 B8 B9 B2 46.19(11) . . . . ?
B7 B8 B9 B2 104.46(13) . . . . ?
B10 B8 B9 B6 49.56(11) . . . . ?
B5 B8 B9 B6 -58.48(12) . . . . ?
B2 B8 B9 B6 -104.67(12) . . . . ?
B7 B8 B9 B6 -0.21(11) . . . . ?
N3 C4 B10 B7 154.80(19) . . . . ?
N4 C4 B10 B7 -24.8(3) . . . . ?
N3 C4 B10 B8 -106.8(2) . . . . ?
N4 C4 B10 B8 73.7(3) . . . . ?
N3 C4 B10 B9 -19.6(2) . . . . ?
N4 C4 B10 B9 160.84(16) . . . . ?
N3 C4 B10 B6 62.9(2) . . . . ?
N4 C4 B10 B6 -116.7(2) . . . . ?
B5 B7 B10 C4 150.91(18) . . . . ?
B4 B7 B10 C4 -142.35(19) . . . . ?
B6 B7 B10 C4 -118.3(2) . . . . ?
B8 B7 B10 C4 126.6(2) . . . . ?
B5 B7 B10 B8 24.26(13) . . . . ?
B4 B7 B10 B8 91.00(14) . . . . ?
B6 B7 B10 B8 115.02(12) . . . . ?
B5 B7 B10 B9 -33.82(16) . . . . ?
B4 B7 B10 B9 32.93(17) . . . . ?
B6 B7 B10 B9 56.94(11) . . . . ?
B8 B7 B10 B9 -58.08(12) . . . . ?
B5 B7 B10 B6 -90.76(14) . . . . ?
B4 B7 B10 B6 -24.01(13) . . . . ?
B8 B7 B10 B6 -115.02(12) . . . . ?
B5 B8 B10 C4 -155.11(17) . . . . ?
B2 B8 B10 C4 138.32(18) . . . . ?
B7 B8 B10 C4 -131.0(2) . . . . ?
B9 B8 B10 C4 114.8(2) . . . . ?
B5 B8 B10 B7 -24.11(13) . . . . ?
B2 B8 B10 B7 -90.68(15) . . . . ?
B9 B8 B10 B7 -114.23(13) . . . . ?
B5 B8 B10 B9 90.13(14) . . . . ?
B2 B8 B10 B9 23.56(14) . . . . ?
B7 B8 B10 B9 114.23(13) . . . . ?
B5 B8 B10 B6 33.37(16) . . . . ?
B2 B8 B10 B6 -33.20(17) . . . . ?
B7 B8 B10 B6 57.48(12) . . . . ?
B9 B8 B10 B6 -56.75(12) . . . . ?
B3 B9 B10 C4 143.33(15) . . . . ?
B2 B9 B10 C4 -149.80(15) . . . . ?
B6 B9 B10 C4 118.64(18) . . . . ?
B8 B9 B10 C4 -125.97(19) . . . . ?
B3 B9 B10 B7 -32.71(16) . . . . ?
B2 B9 B10 B7 34.16(17) . . . . ?
B6 B9 B10 B7 -57.40(12) . . . . ?
B8 B9 B10 B7 57.99(12) . . . . ?
B3 B9 B10 B8 -90.70(14) . . . . ?
B2 B9 B10 B8 -23.83(14) . . . . ?
B6 B9 B10 B8 -115.39(13) . . . . ?
B3 B9 B10 B6 24.69(12) . . . . ?
B2 B9 B10 B6 91.55(14) . . . . ?
B8 B9 B10 B6 115.39(13) . . . . ?
B3 B6 B10 C4 -139.20(16) . . . . ?
B4 B6 B10 C4 154.02(15) . . . . ?
B9 B6 B10 C4 -114.81(19) . . . . ?
B7 B6 B10 C4 130.25(19) . . . . ?
B3 B6 B10 B7 90.55(14) . . . . ?
B4 B6 B10 B7 23.77(13) . . . . ?
B9 B6 B10 B7 114.94(12) . . . . ?
B3 B6 B10 B8 32.98(16) . . . . ?
B4 B6 B10 B8 -33.80(16) . . . . ?
B9 B6 B10 B8 57.37(12) . . . . ?
B7 B6 B10 B8 -57.57(12) . . . . ?
B3 B6 B10 B9 -24.39(13) . . . . ?
B4 B6 B10 B9 -91.17(13) . . . . ?
B7 B6 B10 B9 -114.94(12) . . . . ?
N2 C1 N1 C2 -1.7(3) . . . . ?
B1 C1 N1 C2 178.15(15) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_sk_012_d
_database_code_depnum_ccdc_archive 'CCDC 2081955'
loop_
_audit_author_name
_audit_author_address
'Hietsoi O.'
;Middle Tennessee State University
United States of America
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
loop_
_audit_author_email
oleksandr.hietsoi@mtsu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H18 B10 O4, 2(C8 H20 N)'
_chemical_formula_sum            'C22 H58 B10 N2 O4'
_chemical_formula_weight         522.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H54B10N2O4
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.45359(6)
_cell_length_b                   10.53655(5)
_cell_length_c                   18.37001(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.1637(4)
_cell_angle_gamma                90
_cell_volume                     3159.84(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58909
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.3070
_cell_measurement_theta_min      2.6900
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 1 -2 0.1133
-11 1 2 0.1387
-1 -7 0 0.1332
6 0 -11 0.1059
3 4 -10 0.1139
-1 0 -12 0.0894
1 6 -6 0.1281
1 0 12 0.0785
-10 2 -1 0.1188
10 0 1 0.1135
-9 3 6 0.1131
-6 5 4 0.1278
10 0 -6 0.1107
-7 4 8 0.1078
-5 1 11 0.0994
-3 5 8 0.1343
6 1 -11 0.1012
-2 1 12 0.0845
1 0 12 0.0787
-1 -1 -12 0.0921
7 -1 8 0.1095
-7 1 -8 0.1132
9 0 5 0.1123

_exptl_crystal_preparation       'isolated from EtOH/DCM'
_exptl_crystal_recrystallization_method 'isolated from EtOH/DCM'
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.168
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
10.5751 0.8318 -2.2656 0.5500 -0.7973 0.2486
-10.5445 0.9456 2.3407 -0.5672 0.8235 0.0094
-1.4865 -6.7756 0.0447 -0.0090 0.0038 -1.0000
5.5845 -0.4201 -10.8334 0.9996 -0.0251 -0.0096
2.8814 3.7927 -9.7201 0.7880 0.2356 0.5688
-0.7646 0.1372 -11.6903 0.8235 0.5672 -0.0095
0.7418 5.7790 -6.3891 0.4515 0.3131 0.8355
0.7646 -0.1372 11.6903 -0.8235 -0.5672 0.0095
-9.8692 2.0763 -1.3547 -0.2809 0.9436 0.1754
10.3575 -0.2908 1.3861 0.2837 -0.9547 0.0894
-8.9428 2.7622 5.5902 -0.7583 0.5798 0.2981
-5.7672 5.4336 4.0803 -0.5502 0.4194 0.7221
9.9090 0.2988 -5.7572 0.7839 -0.6006 0.1571
-6.5046 3.6881 7.7786 -0.8345 0.2935 0.4663
-5.3872 1.1649 10.7612 -0.9925 0.0247 0.1198
-3.1834 4.8253 8.0456 -0.7395 0.0171 0.6729
5.7388 0.5634 -10.7281 0.9905 -0.0252 0.1350
-2.3937 0.7534 11.7870 -0.9537 -0.2838 0.0993
0.8369 0.2105 11.6707 -0.8219 -0.5663 0.0607
-0.9306 -0.6804 -11.5954 0.8164 0.5627 -0.1299
6.8007 -0.7429 8.0815 -0.3328 -0.9429 -0.0091
-6.7493 0.9609 -8.0745 0.3326 0.9422 0.0413
9.0889 -0.0058 4.9423 -0.0246 -0.9924 0.1209

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.570
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   1.00   0.50   10.00    --    0.00  -8.00  52.63  134
  2  ω    -49.00 -17.00   0.50   10.00    --    6.00 133.00 139.59   64
  3  ω     -7.00  18.00   0.50   10.00    --   26.00  96.00  15.42   50
  4  ω      4.00  30.00   0.50   10.00    --   30.00  85.00 -92.91   52
  5  ω    -22.00   4.00   0.50   10.00    --   34.00 -50.00-153.92   52
  6  ω      7.00  38.00   0.50   10.00    --   34.00 -50.00-153.92   62
  7  ω     13.00  38.00   0.50   10.00    --   38.00  82.00-126.98   50
  8  ω     16.00  41.00   0.50   10.00    --   38.00  78.00-171.54   50
  9  ω     13.00  40.00   0.50   10.00    --   38.00  82.00 145.44   54
 10  ω     13.00  38.00   0.50   10.00    --   38.00  82.00  64.00   50
 11  ω     14.00  42.00   0.50   10.00    --   38.00  81.00 112.06   56
 12  ω     13.00  38.00   0.50   10.00    --   38.00  82.00  -3.18   50
 13  ω     14.00  39.00   0.50   10.00    --   38.00  81.00 -59.53   50
 14  ω    -20.00  44.00   0.50   10.00    --   42.00 -41.00 137.31  128
 15  ω    -18.00  48.00   0.50   10.00    --   42.00 -60.00 -45.28  132
 16  ω     30.00  72.00   0.50   10.00    --   50.00  74.00  42.92   84
 17  ω     30.00  59.00   0.50   10.00    --   50.00  74.00 -11.27   58
 18  ω     32.00  58.00   0.50   10.00    --   50.00  72.00 -70.65   52
 19  ω     34.00  59.00   0.50   10.00    --   54.00  74.00 -47.34   50
 20  ω     34.00  59.00   0.50   10.00    --   54.00  74.00 138.45   50
 21  ω     34.00  60.00   0.50   10.00    --   54.00  74.00-145.55   52
 22  ω     -8.00  57.00   0.50   10.00    --   54.00 -47.00 -28.84  130
 23  ω     90.00 116.00   0.50   10.00    --   54.00  74.00 -47.34   52
 24  ω     38.00  64.00   0.50   10.00    --   58.00  74.00  79.13   52
 25  ω     40.00  65.00   0.50   10.00    --   58.00  72.00 160.89   50
 26  ω     38.00  63.00   0.50   10.00    --   58.00  74.00-179.01   50
 27  ω     38.00  64.00   0.50   10.00    --   58.00  74.00 104.22   52
 28  ω     90.00 117.00   0.50   10.00    --   58.00  74.00 104.22   54
 29  ω     38.00  68.00   0.50   10.00    --   58.00  74.00  -1.52   60
 30  ω     40.00  91.00   0.50   10.00    --   58.00  73.00 -94.76  102
 31  ω     42.00  77.00   0.50   10.00    --   62.00  74.00-129.60   70
 32  ω     44.00  79.00   0.50   10.00    --   62.00  72.00-155.31   70
 33  ω     42.00  69.00   0.50   10.00    --   62.00  74.00  50.84   54
 34  ω     82.00 108.00   0.50   10.00    --   62.00  74.00-129.60   52
 35  ω     54.00  89.00   0.50   10.00    --   66.00  65.00 134.77   70
 36  ω     48.00  73.00   0.50   10.00    --   66.00  73.00 -31.35   50
 37  ω     99.00 130.00   0.50   10.00    --   70.00  73.00-109.28   62
 38  ω     52.00  81.00   0.50   10.00    --   70.00  73.00-109.28   58
 39  ω     52.00  85.00   0.50   10.00    --   70.00  72.00 -70.62   66
 40  ω     53.00  78.00   0.50   10.00    --   70.00  69.00 167.37   50
 41  ω    106.00 132.00   0.50   10.00    --   70.00  72.00 -70.62   52
 42  ω     57.00  83.00   0.50   10.00    --   74.00  72.00 -33.56   52
 43  ω     58.00  86.00   0.50   10.00    --   74.00  70.00 176.47   56
 44  ω     60.00  87.00   0.50   10.00    --   74.00  68.00 108.09   54
 45  ω     61.00  87.00   0.50   10.00    --   78.00  73.00  62.47   52
 46  ω     66.00  91.00   0.50   10.00    --   78.00  62.00 -42.04   50
 47  ω     63.00  88.00   0.50   10.00    --   78.00  67.00 -10.09   50
 48  ω     67.00  99.00   0.50   10.00    --   78.00  62.00 -98.44   64
 49  ω     61.00  87.00   0.50   10.00    --   78.00  72.00  -1.30   52
 50  ω    112.00 138.00   0.50   10.00    --   78.00  73.00  62.47   52
 51  ω     73.00  99.00   0.50   10.00    --   82.00  56.00  95.38   52
 52  ω     80.00 106.00   0.50   10.00    --   86.00  53.00  66.45   52
 53  ω    108.00 145.00   0.50   10.00    --   86.00  74.00  13.20   74
 54  ω     66.00 102.00   0.50   10.00    --   86.00  74.00  13.20   72
 55  ω     70.00 130.00   0.50   10.00    --   86.00  68.00  -9.97  120
 56  ω    132.00 162.00   0.50   10.00    --  102.85  70.00 104.54   60
 57  ω     92.00 165.00   0.50   10.00    --  102.85  61.00-120.00  146
 58  ω     86.00 117.00   0.50   10.00    --  102.85  70.00 104.54   62
 59  ω     91.00 162.00   0.50   10.00    --  102.85  61.00 -60.00  142
 60  ω     46.00 121.00   0.50   10.00    --  102.85-137.00 179.00  150
 61  ω     91.00 118.00   0.50   10.00    --  102.85  61.00 150.00   54
 62  ω     92.00 165.00   0.50   10.00    --  102.85  61.00-150.00  146
 63  ω     93.00 165.00   0.50   10.00    --  102.85  61.00 -30.00  144
 64  ω     91.00 161.00   0.50   10.00    --  102.85  61.00 -90.00  140
 65  ω     80.00 111.00   0.50   10.00    --  102.85-125.00-120.00   62
 66  ω     41.00  66.00   0.50   10.00    --  102.85-125.00-120.00   50
 67  ω     57.00 115.00   0.50   10.00    --  102.85 -61.00   0.00  116
 68  ω     83.00 143.00   0.50   10.00    --  102.85  74.00-177.55  120
 69  ω    129.00 165.00   0.50   10.00    --  102.85  45.00 150.00   72
 70  ω    100.00 126.00   0.50   10.00    --  102.85  45.00 150.00   52
 71  ω     40.00  98.00   0.50   10.00    --  102.85-125.00 -30.00  116
 72  ω     92.00 118.00   0.50   10.00    --  102.85  61.00  60.00   52
 73  ω     50.00  99.00   0.50   10.00    --  102.85 -45.00 120.00   98
 74  ω     40.00  99.00   0.50   10.00    --  102.85 -45.00 -60.00  118
 75  ω     41.00  98.00   0.50   10.00    --  102.85 -45.00-180.00  114
 76  ω    133.00 160.00   0.50   10.00    --  102.85  61.00  90.00   54
 77  ω     91.00 117.00   0.50   10.00    --  102.85  61.00  90.00   52
 78  ω    109.00 154.00   0.50   10.00    --  102.85 125.00 -90.00   90
 79  ω     51.00 106.00   0.50   10.00    --  102.85 -95.00 -90.00  110
 80  ω     41.00 114.00   0.50   10.00    --  102.85 -77.00 -30.00  146
 81  ω     44.00  89.00   0.50   10.00    --  102.85 -30.00   0.00   90
 82  ω     91.00 163.00   0.50   10.00    --  102.85  61.00  30.00  144
 83  ω     75.00 106.00   0.50   10.00    --  102.85 -61.00 150.00   62
 84  ω    134.00 165.00   0.50   10.00    --  102.85  61.00-180.00   62
 85  ω    127.00 165.00   0.50   10.00    --  102.85  61.00  60.00   76
 86  ω     91.00 116.00   0.50   10.00    --  102.85  61.00-180.00   50
 87  ω     43.00  68.00   0.50   10.00    --  102.85 -61.00 150.00   50
 88  ω     80.00 106.00   0.50   10.00    --  102.85 -95.00 120.00   52
 89  ω     37.00  62.00   0.50   10.00    --  102.85 -95.00 120.00   50
 90  ω    137.00 164.00   0.50   10.00    --  102.85  61.00 120.00   54
 91  ω     42.00  75.00   0.50   10.00    --  102.85 -95.00 -30.00   66
 92  ω     79.00 105.00   0.50   10.00    --  102.85 -95.00 -30.00   52
 93  ω     93.00 119.00   0.50   10.00    --  102.85  61.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369512000
_diffrn_orient_matrix_UB_12      -0.0072535000
_diffrn_orient_matrix_UB_13      -0.0729449000
_diffrn_orient_matrix_UB_21      -0.0859588000
_diffrn_orient_matrix_UB_22      0.0180115000
_diffrn_orient_matrix_UB_23      -0.0426883000
_diffrn_orient_matrix_UB_31      0.0124742000
_diffrn_orient_matrix_UB_32      0.1448565000
_diffrn_orient_matrix_UB_33      0.0016983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6407
_reflns_number_total             6577
_reflns_odcompleteness_completeness 100.00
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+1.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C17 \\sim N2-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 N2-C18 \\sim N2-C18A
 with sigma of 0.04
 N2-C15 \\sim N2-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 N2-C16 \\sim N2-C16A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C17A \\sim C18A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C15 \\sim C16 \\sim C15A \\sim C16A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O1 \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C17A) = Uanis(C17)
4. Rigid body (RIGU) restrains
 C17, C18, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C15A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
 Sof(O1A)=1-FVAR(3)
 Sof(O1)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,
 H13B), C19(H19A,H19B), C21(H21A,H21B), C15(H15A,H15B), C17(H17A,H17B),
 C15A(H15C,H15D), C17A(H17C,H17D)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C16A(H16D,H16E,H16F),
 C18A(H18D,H18E,H18F)
6.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9)
;
_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
O2 O 0.18305(8) 0.23000(10) 0.94886(5) 0.0379(3) Uani 1 1 d . . . . .
O3 O 0.36630(8) 0.56932(13) 0.60247(6) 0.0503(3) Uani 1 1 d . . . . .
O4 O 0.25855(7) 0.69728(10) 0.59846(6) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.19256(8) 0.35697(13) 0.94808(7) 0.0268(3) Uani 1 1 d D . . . .
C2 C 0.17833(10) 0.16798(15) 1.01879(8) 0.0343(3) Uani 1 1 d . . . . .
H2A H 0.182180 0.232566 1.058210 0.041 Uiso 1 1 calc R U . . .
H2B H 0.225115 0.108964 1.029487 0.041 Uiso 1 1 calc R U . . .
C3 C 0.09975(10) 0.09590(16) 1.01795(9) 0.0385(3) Uani 1 1 d . . . . .
H3A H 0.094979 0.033980 0.977843 0.058 Uiso 1 1 calc R U . . .
H3B H 0.053503 0.155092 1.010695 0.058 Uiso 1 1 calc R U . . .
H3C H 0.099357 0.051487 1.064780 0.058 Uiso 1 1 calc R U . . .
C4 C 0.30644(8) 0.60314(13) 0.63059(7) 0.0263(3) Uani 1 1 d . . . . .
C5 C 0.27890(10) 0.74988(16) 0.52989(8) 0.0380(3) Uani 1 1 d . . . . .
H5A H 0.339203 0.753201 0.531271 0.046 Uiso 1 1 calc R U . . .
H5B H 0.257748 0.837765 0.524351 0.046 Uiso 1 1 calc R U . . .
C6 C 0.24354(15) 0.6729(2) 0.46546(10) 0.0598(6) Uani 1 1 d . . . . .
H6A H 0.254091 0.715312 0.420104 0.090 Uiso 1 1 calc R U . . .
H6B H 0.184326 0.664060 0.465989 0.090 Uiso 1 1 calc R U . . .
H6C H 0.268991 0.588624 0.467962 0.090 Uiso 1 1 calc R U . . .
B1 B 0.21197(8) 0.41242(13) 0.87212(8) 0.0215(3) Uani 1 1 d . . . . .
B2 B 0.27507(8) 0.35234(13) 0.81425(7) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.303432 0.256946 0.826819 0.025 Uiso 1 1 calc R U . . .
B3 B 0.16840(8) 0.39786(13) 0.78367(8) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.111564 0.339127 0.771748 0.026 Uiso 1 1 calc R U . . .
B4 B 0.18639(8) 0.55296(13) 0.83009(8) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.143926 0.617931 0.855425 0.026 Uiso 1 1 calc R U . . .
B5 B 0.29261(8) 0.50777(13) 0.86051(7) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.335113 0.536780 0.910130 0.024 Uiso 1 1 calc R U . . .
B6 B 0.33205(8) 0.47592(13) 0.77493(7) 0.0210(3) Uani 1 1 d . . . . .
H6 H 0.399642 0.465079 0.774087 0.025 Uiso 1 1 calc R U . . .
B7 B 0.24485(9) 0.39913(13) 0.72001(7) 0.0220(3) Uani 1 1 d . . . . .
H7 H 0.242402 0.327167 0.674919 0.026 Uiso 1 1 calc R U . . .
B8 B 0.18112(8) 0.54083(13) 0.73110(8) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.127614 0.581817 0.695060 0.027 Uiso 1 1 calc R U . . .
B9 B 0.26909(8) 0.61781(13) 0.78482(7) 0.0205(3) Uani 1 1 d . . . . .
H9 H 0.286041 0.720486 0.791414 0.025 Uiso 1 1 calc R U . . .
B10 B 0.27585(9) 0.54810(14) 0.70260(8) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.2030(7) 0.4129(6) 1.0086(2) 0.0408(15) Uani 0.65(3) 1 d D U P A 1
O1A O 0.163(2) 0.4193(7) 0.9931(10) 0.051(5) Uani 0.35(3) 1 d D U P A 2
N1 N 0.10247(6) 0.96862(10) 0.69756(6) 0.0254(2) Uani 1 1 d . . . . .
C7 C 0.08794(9) 0.88338(14) 0.76093(8) 0.0303(3) Uani 1 1 d . . . . .
H7A H 0.041256 0.826596 0.744656 0.036 Uiso 1 1 calc R U . . .
H7B H 0.136922 0.829346 0.773421 0.036 Uiso 1 1 calc R U . . .
C8 C 0.07027(12) 0.9518(2) 0.82940(10) 0.0533(5) Uani 1 1 d . . . . .
H8A H 0.017563 0.995867 0.819736 0.080 Uiso 1 1 calc R U . . .
H8B H 0.113745 1.013750 0.843823 0.080 Uiso 1 1 calc R U . . .
H8C H 0.068011 0.890304 0.869112 0.080 Uiso 1 1 calc R U . . .
C9 C 0.17402(9) 1.05791(14) 0.71847(11) 0.0432(4) Uani 1 1 d . . . . .
H9A H 0.185868 1.103604 0.673901 0.052 Uiso 1 1 calc R U . . .
H9B H 0.157507 1.121849 0.753289 0.052 Uiso 1 1 calc R U . . .
C10 C 0.25173(10) 0.99413(16) 0.75287(13) 0.0516(5) Uani 1 1 d . . . . .
H10A H 0.266898 0.926799 0.720321 0.077 Uiso 1 1 calc R U . . .
H10B H 0.242730 0.957350 0.800211 0.077 Uiso 1 1 calc R U . . .
H10C H 0.295939 1.056883 0.760393 0.077 Uiso 1 1 calc R U . . .
C11 C 0.12306(10) 0.88443(17) 0.63519(8) 0.0394(4) Uani 1 1 d . . . . .
H11A H 0.144872 0.938594 0.598083 0.047 Uiso 1 1 calc R U . . .
H11B H 0.167181 0.825226 0.654731 0.047 Uiso 1 1 calc R U . . .
C12 C 0.05264(14) 0.8080(2) 0.59756(11) 0.0605(6) Uani 1 1 d . . . . .
H12A H 0.072667 0.750850 0.561635 0.091 Uiso 1 1 calc R U . . .
H12B H 0.011407 0.865350 0.572470 0.091 Uiso 1 1 calc R U . . .
H12C H 0.028028 0.757906 0.634104 0.091 Uiso 1 1 calc R U . . .
C13 C 0.02609(9) 1.04619(16) 0.67537(10) 0.0398(4) Uani 1 1 d . . . . .
H13A H -0.020295 0.987607 0.661483 0.048 Uiso 1 1 calc R U . . .
H13B H 0.013453 1.095794 0.718327 0.048 Uiso 1 1 calc R U . . .
C14 C 0.03260(12) 1.1363(2) 0.61240(13) 0.0671(7) Uani 1 1 d . . . . .
H14A H 0.051526 1.089860 0.571462 0.101 Uiso 1 1 calc R U . . .
H14B H 0.071719 1.203869 0.628408 0.101 Uiso 1 1 calc R U . . .
H14C H -0.021238 1.173656 0.596468 0.101 Uiso 1 1 calc R U . . .
N2 N 0.46577(7) 0.22730(12) 0.60596(7) 0.0312(3) Uani 1 1 d D . . . .
C19 C 0.40131(11) 0.27603(18) 0.54666(12) 0.0549(5) Uani 1 1 d . . . . .
H19A H 0.348493 0.234814 0.552691 0.066 Uiso 1 1 calc R U . . .
H19B H 0.394540 0.368346 0.553928 0.066 Uiso 1 1 calc R U . . .
C20 C 0.41938(19) 0.2540(2) 0.46914(12) 0.0840(10) Uani 1 1 d . . . . .
H20A H 0.375764 0.291673 0.434657 0.126 Uiso 1 1 calc R U . . .
H20B H 0.422215 0.162591 0.459936 0.126 Uiso 1 1 calc R U . . .
H20C H 0.471884 0.293431 0.462473 0.126 Uiso 1 1 calc R U . . .
C21 C 0.54753(9) 0.28707(17) 0.60035(10) 0.0411(4) Uani 1 1 d . . . . .
H21A H 0.563925 0.266963 0.551597 0.049 Uiso 1 1 calc R U . . .
H21B H 0.588604 0.248530 0.637856 0.049 Uiso 1 1 calc R U . . .
C22 C 0.54936(14) 0.4291(2) 0.61045(18) 0.0810(9) Uani 1 1 d . . . . .
H22A H 0.506960 0.468102 0.575275 0.121 Uiso 1 1 calc R U . . .
H22B H 0.603212 0.461723 0.602126 0.121 Uiso 1 1 calc R U . . .
H22C H 0.539084 0.449834 0.660500 0.121 Uiso 1 1 calc R U . . .
C15 C 0.4471(6) 0.2702(10) 0.6839(3) 0.0431(16) Uani 0.55(2) 1 d D U P B 1
H15A H 0.441246 0.363703 0.683530 0.052 Uiso 0.55(2) 1 calc R U P B 1
H15B H 0.393504 0.233936 0.692264 0.052 Uiso 0.55(2) 1 calc R U P B 1
C16 C 0.5096(7) 0.2339(8) 0.7482(3) 0.0492(17) Uani 0.55(2) 1 d D U P B 1
H16A H 0.562113 0.274453 0.742941 0.074 Uiso 0.55(2) 1 calc R U P B 1
H16B H 0.516535 0.141498 0.749393 0.074 Uiso 0.55(2) 1 calc R U P B 1
H16C H 0.490486 0.262229 0.794004 0.074 Uiso 0.55(2) 1 calc R U P B 1
C17 C 0.4748(11) 0.0833(10) 0.6037(19) 0.0388(17) Uani 0.45(2) 1 d D U P B 1
H17A H 0.483946 0.057925 0.553430 0.047 Uiso 0.45(2) 1 calc R U P B 1
H17B H 0.523935 0.058386 0.637310 0.047 Uiso 0.45(2) 1 calc R U P B 1
C18 C 0.4020(4) 0.0118(8) 0.6246(9) 0.060(2) Uani 0.45(2) 1 d D U P B 1
H18A H 0.352627 0.037931 0.592698 0.090 Uiso 0.45(2) 1 calc R U P B 1
H18B H 0.395284 0.030521 0.675784 0.090 Uiso 0.45(2) 1 calc R U P B 1
H18C H 0.410677 -0.079476 0.619008 0.090 Uiso 0.45(2) 1 calc R U P B 1
C15A C 0.4223(7) 0.2451(9) 0.6692(6) 0.0400(16) Uani 0.45(2) 1 d D U P B 2
H15C H 0.370431 0.196464 0.661924 0.048 Uiso 0.45(2) 1 calc R U P B 2
H15D H 0.408251 0.336025 0.673202 0.048 Uiso 0.45(2) 1 calc R U P B 2
C16A C 0.4718(10) 0.2029(9) 0.7401(5) 0.051(2) Uani 0.45(2) 1 d D U P B 2
H16D H 0.476760 0.110162 0.740420 0.077 Uiso 0.45(2) 1 calc R U P B 2
H16E H 0.444248 0.230074 0.781778 0.077 Uiso 0.45(2) 1 calc R U P B 2
H16F H 0.526523 0.240977 0.744019 0.077 Uiso 0.45(2) 1 calc R U P B 2
C17A C 0.4821(9) 0.0860(8) 0.5944(15) 0.0388(17) Uani 0.55(2) 1 d D U P B 2
H17C H 0.507370 0.076952 0.548504 0.047 Uiso 0.55(2) 1 calc R U P B 2
H17D H 0.522891 0.056810 0.635170 0.047 Uiso 0.55(2) 1 calc R U P B 2
C18A C 0.4088(4) -0.0019(5) 0.5899(7) 0.0518(17) Uani 0.55(2) 1 d D U P B 2
H18D H 0.370433 0.019102 0.546404 0.078 Uiso 0.55(2) 1 calc R U P B 2
H18E H 0.381350 0.008368 0.633979 0.078 Uiso 0.55(2) 1 calc R U P B 2
H18F H 0.427043 -0.089970 0.586557 0.078 Uiso 0.55(2) 1 calc R U P B 2


_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
O2 C1 1.3473(17) . ?
O2 C2 1.4519(16) . ?
O3 C4 1.2209(17) . ?
O4 C4 1.3555(17) . ?
O4 C5 1.4530(17) . ?
C1 B1 1.5816(18) . ?
C1 O1 1.251(3) . ?
C1 O1A 1.206(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 B10 1.5829(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.492(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B1 B2 1.6984(19) . ?
B1 B3 1.699(2) . ?
B1 B4 1.699(2) . ?
B1 B5 1.6989(19) . ?
B2 H2 1.1200 . ?
B2 B3 1.8385(19) . ?
B2 B5 1.851(2) . ?
B2 B6 1.807(2) . ?
B2 B7 1.8090(19) . ?
B3 H3 1.1200 . ?
B3 B4 1.850(2) . ?
B3 B7 1.821(2) . ?
B3 B8 1.816(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.8302(19) . ?
B4 B8 1.814(2) . ?
B4 B9 1.8144(19) . ?
B5 H5 1.1200 . ?
B5 B6 1.8054(19) . ?
B5 B9 1.8146(19) . ?
B6 H6 1.1200 . ?
B6 B7 1.836(2) . ?
B6 B9 1.841(2) . ?
B6 B10 1.7008(19) . ?
B7 H7 1.1200 . ?
B7 B8 1.850(2) . ?
B7 B10 1.693(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.8359(19) . ?
B8 B10 1.707(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.6956(19) . ?
N1 C7 1.5127(16) . ?
N1 C9 1.5184(19) . ?
N1 C11 1.5203(19) . ?
N1 C13 1.5119(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2 C19 1.5123(19) . ?
N2 C21 1.500(2) . ?
N2 C15 1.567(6) . ?
N2 C17 1.525(11) . ?
N2 C15A 1.451(8) . ?
N2 C17A 1.532(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.508(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.514(8) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.515(10) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 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 O2 C2 118.38(11) . . ?
C4 O4 C5 118.18(11) . . ?
O2 C1 B1 114.37(11) . . ?
O1 C1 O2 117.5(3) . . ?
O1 C1 B1 126.12(19) . . ?
O1A C1 O2 118.4(6) . . ?
O1A C1 B1 123.2(4) . . ?
O2 C2 H2A 109.4 . . ?
O2 C2 H2B 109.4 . . ?
O2 C2 C3 111.13(12) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 O4 119.02(12) . . ?
O3 C4 B10 127.16(13) . . ?
O4 C4 B10 113.81(11) . . ?
O4 C5 H5A 109.3 . . ?
O4 C5 H5B 109.3 . . ?
O4 C5 C6 111.78(14) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 B1 B2 128.39(11) . . ?
C1 B1 B3 134.65(11) . . ?
C1 B1 B4 131.09(11) . . ?
C1 B1 B5 125.17(11) . . ?
B2 B1 B3 65.52(8) . . ?
B2 B1 B4 100.17(10) . . ?
B2 B1 B5 66.03(8) . . ?
B4 B1 B3 65.99(8) . . ?
B4 B1 B5 65.19(8) . . ?
B5 B1 B3 100.15(10) . . ?
B1 B2 H2 118.5 . . ?
B1 B2 B3 57.26(8) . . ?
B1 B2 B5 57.00(8) . . ?
B1 B2 B6 111.70(10) . . ?
B1 B2 B7 112.39(10) . . ?
B3 B2 H2 130.9 . . ?
B3 B2 B5 89.87(8) . . ?
B5 B2 H2 131.5 . . ?
B6 B2 H2 120.4 . . ?
B6 B2 B3 102.30(9) . . ?
B6 B2 B5 59.13(7) . . ?
B6 B2 B7 61.02(8) . . ?
B7 B2 H2 120.0 . . ?
B7 B2 B3 59.90(8) . . ?
B7 B2 B5 101.93(9) . . ?
B1 B3 B2 57.22(7) . . ?
B1 B3 H3 118.6 . . ?
B1 B3 B4 56.99(8) . . ?
B1 B3 B7 111.75(10) . . ?
B1 B3 B8 111.77(10) . . ?
B2 B3 H3 131.1 . . ?
B2 B3 B4 89.88(8) . . ?
B4 B3 H3 131.3 . . ?
B7 B3 B2 59.25(7) . . ?
B7 B3 H3 120.3 . . ?
B7 B3 B4 101.88(9) . . ?
B8 B3 B2 102.12(9) . . ?
B8 B3 H3 120.2 . . ?
B8 B3 B4 59.32(8) . . ?
B8 B3 B7 61.16(8) . . ?
B1 B4 B3 57.02(8) . . ?
B1 B4 H4 118.4 . . ?
B1 B4 B5 57.41(8) . . ?
B1 B4 B8 111.86(10) . . ?
B1 B4 B9 112.28(10) . . ?
B3 B4 H4 131.2 . . ?
B5 B4 B3 90.15(8) . . ?
B5 B4 H4 130.8 . . ?
B8 B4 B3 59.39(8) . . ?
B8 B4 H4 120.3 . . ?
B8 B4 B5 102.25(9) . . ?
B8 B4 B9 60.79(8) . . ?
B9 B4 B3 101.97(9) . . ?
B9 B4 H4 120.2 . . ?
B9 B4 B5 59.72(7) . . ?
B1 B5 B2 56.97(8) . . ?
B1 B5 B4 57.39(8) . . ?
B1 B5 H5 118.5 . . ?
B1 B5 B6 111.75(10) . . ?
B1 B5 B9 112.26(10) . . ?
B2 B5 H5 131.4 . . ?
B4 B5 B2 90.10(8) . . ?
B4 B5 H5 130.8 . . ?
B6 B5 B2 59.21(7) . . ?
B6 B5 B4 102.46(9) . . ?
B6 B5 H5 120.2 . . ?
B6 B5 B9 61.13(8) . . ?
B9 B5 B2 101.97(9) . . ?
B9 B5 B4 59.71(7) . . ?
B9 B5 H5 120.1 . . ?
B2 B6 H6 119.8 . . ?
B2 B6 B7 59.55(8) . . ?
B2 B6 B9 102.67(9) . . ?
B5 B6 B2 61.65(8) . . ?
B5 B6 H6 119.8 . . ?
B5 B6 B7 102.67(9) . . ?
B5 B6 B9 59.68(7) . . ?
B7 B6 H6 131.1 . . ?
B7 B6 B9 90.07(8) . . ?
B9 B6 H6 131.0 . . ?
B10 B6 B2 112.08(10) . . ?
B10 B6 B5 112.19(10) . . ?
B10 B6 H6 118.6 . . ?
B10 B6 B7 57.06(8) . . ?
B10 B6 B9 57.05(8) . . ?
B2 B7 B3 60.85(8) . . ?
B2 B7 B6 59.43(8) . . ?
B2 B7 H7 120.2 . . ?
B2 B7 B8 101.92(9) . . ?
B3 B7 B6 101.85(9) . . ?
B3 B7 H7 120.4 . . ?
B3 B7 B8 59.27(8) . . ?
B6 B7 H7 131.2 . . ?
B6 B7 B8 89.93(9) . . ?
B8 B7 H7 131.2 . . ?
B10 B7 B2 112.34(10) . . ?
B10 B7 B3 112.12(10) . . ?
B10 B7 B6 57.45(8) . . ?
B10 B7 H7 118.1 . . ?
B10 B7 B8 57.38(8) . . ?
B3 B8 B7 59.57(8) . . ?
B3 B8 H8 120.0 . . ?
B3 B8 B9 102.48(9) . . ?
B4 B8 B3 61.28(8) . . ?
B4 B8 B7 102.14(9) . . ?
B4 B8 H8 120.1 . . ?
B4 B8 B9 59.61(7) . . ?
B7 B8 H8 131.3 . . ?
B9 B8 B7 89.77(8) . . ?
B9 B8 H8 131.0 . . ?
B10 B8 B3 111.76(10) . . ?
B10 B8 B4 111.90(10) . . ?
B10 B8 B7 56.68(8) . . ?
B10 B8 H8 118.8 . . ?
B10 B8 B9 57.05(8) . . ?
B4 B9 B5 60.57(8) . . ?
B4 B9 B6 101.70(9) . . ?
B4 B9 B8 59.60(8) . . ?
B4 B9 H9 120.3 . . ?
B5 B9 B6 59.19(7) . . ?
B5 B9 B8 102.01(9) . . ?
B5 B9 H9 120.5 . . ?
B6 B9 H9 131.3 . . ?
B8 B9 B6 90.22(9) . . ?
B8 B9 H9 130.8 . . ?
B10 B9 B4 112.42(10) . . ?
B10 B9 B5 111.98(10) . . ?
B10 B9 B6 57.32(8) . . ?
B10 B9 B8 57.64(8) . . ?
B10 B9 H9 118.1 . . ?
C4 B10 B6 128.18(11) . . ?
C4 B10 B7 129.21(11) . . ?
C4 B10 B8 132.11(11) . . ?
C4 B10 B9 130.45(11) . . ?
B6 B10 B8 99.71(10) . . ?
B7 B10 B6 65.49(9) . . ?
B7 B10 B8 65.94(9) . . ?
B7 B10 B9 100.28(10) . . ?
B9 B10 B6 65.64(8) . . ?
B9 B10 B8 65.31(8) . . ?
C7 N1 C9 111.42(12) . . ?
C7 N1 C11 107.76(11) . . ?
C9 N1 C11 108.28(11) . . ?
C13 N1 C7 108.82(10) . . ?
C13 N1 C9 108.99(11) . . ?
C13 N1 C11 111.59(12) . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115.02(13) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 N1 114.77(12) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N1 115.28(14) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 N1 114.23(12) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
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 . . ?
C19 N2 C15 111.1(3) . . ?
C19 N2 C17 112.3(13) . . ?
C19 N2 C17A 110.5(10) . . ?
C21 N2 C19 111.24(13) . . ?
C21 N2 C15 102.8(5) . . ?
C21 N2 C17 108.9(6) . . ?
C21 N2 C17A 102.9(4) . . ?
C17 N2 C15 110.1(13) . . ?
C15A N2 C19 99.3(5) . . ?
C15A N2 C21 122.4(5) . . ?
C15A N2 C17A 110.4(8) . . ?
N2 C19 H19A 108.5 . . ?
N2 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 N2 115.13(17) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
N2 C21 C22 114.36(15) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C15 H15A 108.1 . . ?
N2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N2 116.6(4) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 N2 114.0(9) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
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 . . ?
N2 C15A H15C 109.1 . . ?
N2 C15A H15D 109.1 . . ?
N2 C15A C16A 112.6(5) . . ?
H15C C15A H15D 107.8 . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2 C17A H17C 108.1 . . ?
N2 C17A H17D 108.1 . . ?
H17C C17A H17D 107.3 . . ?
C18A C17A N2 116.7(8) . . ?
C18A C17A H17C 108.1 . . ?
C18A C17A H17D 108.1 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
O2 C1 B1 B2 -40.98(19) . . . . ?
O2 C1 B1 B3 51.3(2) . . . . ?
O2 C1 B1 B4 147.17(13) . . . . ?
O2 C1 B1 B5 -126.64(14) . . . . ?
O3 C4 B10 B6 26.2(2) . . . . ?
O3 C4 B10 B7 -61.5(2) . . . . ?
O3 C4 B10 B8 -153.12(16) . . . . ?
O3 C4 B10 B9 115.11(18) . . . . ?
O4 C4 B10 B6 -154.26(13) . . . . ?
O4 C4 B10 B7 118.01(15) . . . . ?
O4 C4 B10 B8 26.4(2) . . . . ?
O4 C4 B10 B9 -65.36(18) . . . . ?
C1 O2 C2 C3 121.86(15) . . . . ?
C1 B1 B2 B3 128.65(15) . . . . ?
C1 B1 B2 B5 -116.88(15) . . . . ?
C1 B1 B2 B6 -140.40(13) . . . . ?
C1 B1 B2 B7 153.18(12) . . . . ?
C1 B1 B3 B2 -120.62(17) . . . . ?
C1 B1 B3 B4 124.84(16) . . . . ?
C1 B1 B3 B7 -144.87(14) . . . . ?
C1 B1 B3 B8 148.70(14) . . . . ?
C1 B1 B4 B3 -129.22(16) . . . . ?
C1 B1 B4 B5 116.03(15) . . . . ?
C1 B1 B4 B8 -153.12(13) . . . . ?
C1 B1 B4 B9 140.71(13) . . . . ?
C1 B1 B5 B2 121.21(14) . . . . ?
C1 B1 B5 B4 -124.06(14) . . . . ?
C1 B1 B5 B6 144.76(12) . . . . ?
C1 B1 B5 B9 -148.72(12) . . . . ?
C2 O2 C1 B1 170.17(12) . . . . ?
C2 O2 C1 O1 5.3(7) . . . . ?
C2 O2 C1 O1A -31.7(19) . . . . ?
C4 O4 C5 C6 84.40(19) . . . . ?
C5 O4 C4 O3 2.7(2) . . . . ?
C5 O4 C4 B10 -176.89(12) . . . . ?
B1 B2 B3 B4 49.72(8) . . . . ?
B1 B2 B3 B7 153.65(11) . . . . ?
B1 B2 B3 B8 108.23(10) . . . . ?
B1 B2 B5 B4 -49.92(8) . . . . ?
B1 B2 B5 B6 -154.40(10) . . . . ?
B1 B2 B5 B9 -108.91(10) . . . . ?
B1 B2 B6 B5 22.95(9) . . . . ?
B1 B2 B6 B7 -104.37(11) . . . . ?
B1 B2 B6 B9 -21.88(12) . . . . ?
B1 B2 B6 B10 -81.19(12) . . . . ?
B1 B2 B7 B3 -23.81(10) . . . . ?
B1 B2 B7 B6 103.24(11) . . . . ?
B1 B2 B7 B8 20.49(13) . . . . ?
B1 B2 B7 B10 79.90(13) . . . . ?
B1 B3 B4 B5 49.93(8) . . . . ?
B1 B3 B4 B8 154.10(10) . . . . ?
B1 B3 B4 B9 108.94(10) . . . . ?
B1 B3 B7 B2 23.69(10) . . . . ?
B1 B3 B7 B6 -20.91(13) . . . . ?
B1 B3 B7 B8 -103.66(11) . . . . ?
B1 B3 B7 B10 -80.38(13) . . . . ?
B1 B3 B8 B4 -23.23(9) . . . . ?
B1 B3 B8 B7 103.63(11) . . . . ?
B1 B3 B8 B9 21.37(12) . . . . ?
B1 B3 B8 B10 80.61(12) . . . . ?
B1 B4 B5 B2 49.59(8) . . . . ?
B1 B4 B5 B6 108.01(10) . . . . ?
B1 B4 B5 B9 153.43(10) . . . . ?
B1 B4 B8 B3 23.25(9) . . . . ?
B1 B4 B8 B7 -21.63(12) . . . . ?
B1 B4 B8 B9 -104.11(11) . . . . ?
B1 B4 B8 B10 -80.35(13) . . . . ?
B1 B4 B9 B5 -24.03(9) . . . . ?
B1 B4 B9 B6 20.13(12) . . . . ?
B1 B4 B9 B8 103.41(11) . . . . ?
B1 B4 B9 B10 79.39(13) . . . . ?
B1 B5 B6 B2 -22.95(9) . . . . ?
B1 B5 B6 B7 21.69(12) . . . . ?
B1 B5 B6 B9 104.22(11) . . . . ?
B1 B5 B6 B10 81.01(13) . . . . ?
B1 B5 B9 B4 24.02(9) . . . . ?
B1 B5 B9 B6 -103.39(11) . . . . ?
B1 B5 B9 B8 -20.42(12) . . . . ?
B1 B5 B9 B10 -80.13(12) . . . . ?
B2 B1 B3 B4 -114.54(10) . . . . ?
B2 B1 B3 B7 -24.25(10) . . . . ?
B2 B1 B3 B8 -90.68(11) . . . . ?
B2 B1 B4 B3 57.26(9) . . . . ?
B2 B1 B4 B5 -57.48(9) . . . . ?
B2 B1 B4 B8 33.37(12) . . . . ?
B2 B1 B4 B9 -32.81(12) . . . . ?
B2 B1 B5 B4 114.73(9) . . . . ?
B2 B1 B5 B6 23.55(10) . . . . ?
B2 B1 B5 B9 90.07(10) . . . . ?
B2 B3 B4 B1 -49.89(8) . . . . ?
B2 B3 B4 B5 0.03(9) . . . . ?
B2 B3 B4 B8 104.21(9) . . . . ?
B2 B3 B4 B9 59.04(10) . . . . ?
B2 B3 B7 B6 -44.60(8) . . . . ?
B2 B3 B7 B8 -127.35(9) . . . . ?
B2 B3 B7 B10 -104.07(11) . . . . ?
B2 B3 B8 B4 -82.53(9) . . . . ?
B2 B3 B8 B7 44.33(8) . . . . ?
B2 B3 B8 B9 -37.93(11) . . . . ?
B2 B3 B8 B10 21.31(12) . . . . ?
B2 B5 B6 B7 44.64(8) . . . . ?
B2 B5 B6 B9 127.18(9) . . . . ?
B2 B5 B6 B10 103.96(11) . . . . ?
B2 B5 B9 B4 83.01(9) . . . . ?
B2 B5 B9 B6 -44.40(8) . . . . ?
B2 B5 B9 B8 38.57(10) . . . . ?
B2 B5 B9 B10 -21.15(12) . . . . ?
B2 B6 B7 B3 45.42(9) . . . . ?
B2 B6 B7 B8 103.92(9) . . . . ?
B2 B6 B7 B10 154.24(10) . . . . ?
B2 B6 B9 B4 1.00(11) . . . . ?
B2 B6 B9 B5 45.95(8) . . . . ?
B2 B6 B9 B8 -57.94(10) . . . . ?
B2 B6 B9 B10 -108.26(10) . . . . ?
B2 B6 B10 C4 -145.54(12) . . . . ?
B2 B6 B10 B7 -23.85(10) . . . . ?
B2 B6 B10 B8 33.96(12) . . . . ?
B2 B6 B10 B9 91.10(10) . . . . ?
B2 B7 B8 B3 -45.20(9) . . . . ?
B2 B7 B8 B4 0.66(11) . . . . ?
B2 B7 B8 B9 59.44(10) . . . . ?
B2 B7 B8 B10 109.03(10) . . . . ?
B2 B7 B10 C4 144.19(13) . . . . ?
B2 B7 B10 B6 23.87(10) . . . . ?
B2 B7 B10 B8 -90.12(10) . . . . ?
B2 B7 B10 B9 -33.21(12) . . . . ?
B3 B1 B2 B5 114.48(10) . . . . ?
B3 B1 B2 B6 90.95(10) . . . . ?
B3 B1 B2 B7 24.54(10) . . . . ?
B3 B1 B4 B5 -114.74(9) . . . . ?
B3 B1 B4 B8 -23.89(10) . . . . ?
B3 B1 B4 B9 -90.07(10) . . . . ?
B3 B1 B5 B2 -57.30(9) . . . . ?
B3 B1 B5 B4 57.43(9) . . . . ?
B3 B1 B5 B6 -33.74(12) . . . . ?
B3 B1 B5 B9 32.77(12) . . . . ?
B3 B2 B5 B1 49.95(8) . . . . ?
B3 B2 B5 B4 0.03(9) . . . . ?
B3 B2 B5 B6 -104.45(9) . . . . ?
B3 B2 B5 B9 -58.95(9) . . . . ?
B3 B2 B6 B5 82.35(9) . . . . ?
B3 B2 B6 B7 -44.97(8) . . . . ?
B3 B2 B6 B9 37.52(10) . . . . ?
B3 B2 B6 B10 -21.78(12) . . . . ?
B3 B2 B7 B6 127.05(9) . . . . ?
B3 B2 B7 B8 44.30(8) . . . . ?
B3 B2 B7 B10 103.71(11) . . . . ?
B3 B4 B5 B1 -49.63(8) . . . . ?
B3 B4 B5 B2 -0.03(9) . . . . ?
B3 B4 B5 B6 58.38(10) . . . . ?
B3 B4 B5 B9 103.80(9) . . . . ?
B3 B4 B8 B7 -44.88(8) . . . . ?
B3 B4 B8 B9 -127.36(9) . . . . ?
B3 B4 B8 B10 -103.61(11) . . . . ?
B3 B4 B9 B5 -83.07(9) . . . . ?
B3 B4 B9 B6 -38.91(10) . . . . ?
B3 B4 B9 B8 44.37(8) . . . . ?
B3 B4 B9 B10 20.35(12) . . . . ?
B3 B7 B8 B4 45.87(9) . . . . ?
B3 B7 B8 B9 104.65(9) . . . . ?
B3 B7 B8 B10 154.24(10) . . . . ?
B3 B7 B10 C4 -149.48(12) . . . . ?
B3 B7 B10 B6 90.21(10) . . . . ?
B3 B7 B10 B8 -23.79(10) . . . . ?
B3 B7 B10 B9 33.13(12) . . . . ?
B3 B8 B9 B4 -45.55(9) . . . . ?
B3 B8 B9 B5 -0.56(11) . . . . ?
B3 B8 B9 B6 57.92(10) . . . . ?
B3 B8 B9 B10 108.00(10) . . . . ?
B3 B8 B10 C4 145.78(13) . . . . ?
B3 B8 B10 B6 -33.70(12) . . . . ?
B3 B8 B10 B7 23.80(10) . . . . ?
B3 B8 B10 B9 -91.06(10) . . . . ?
B4 B1 B2 B3 -57.59(9) . . . . ?
B4 B1 B2 B5 56.89(9) . . . . ?
B4 B1 B2 B6 33.37(12) . . . . ?
B4 B1 B2 B7 -33.05(12) . . . . ?
B4 B1 B3 B2 114.54(10) . . . . ?
B4 B1 B3 B7 90.29(10) . . . . ?
B4 B1 B3 B8 23.86(10) . . . . ?
B4 B1 B5 B2 -114.73(9) . . . . ?
B4 B1 B5 B6 -91.18(10) . . . . ?
B4 B1 B5 B9 -24.66(10) . . . . ?
B4 B3 B7 B2 82.66(9) . . . . ?
B4 B3 B7 B6 38.06(11) . . . . ?
B4 B3 B7 B8 -44.68(8) . . . . ?
B4 B3 B7 B10 -21.40(12) . . . . ?
B4 B3 B8 B7 126.86(9) . . . . ?
B4 B3 B8 B9 44.60(8) . . . . ?
B4 B3 B8 B10 103.84(11) . . . . ?
B4 B5 B6 B2 -82.56(9) . . . . ?
B4 B5 B6 B7 -37.92(11) . . . . ?
B4 B5 B6 B9 44.62(8) . . . . ?
B4 B5 B6 B10 21.40(13) . . . . ?
B4 B5 B9 B6 -127.41(9) . . . . ?
B4 B5 B9 B8 -44.44(8) . . . . ?
B4 B5 B9 B10 -104.16(11) . . . . ?
B4 B8 B9 B5 44.99(8) . . . . ?
B4 B8 B9 B6 103.47(9) . . . . ?
B4 B8 B9 B10 153.55(11) . . . . ?
B4 B8 B10 C4 -147.62(13) . . . . ?
B4 B8 B10 B6 32.90(13) . . . . ?
B4 B8 B10 B7 90.40(11) . . . . ?
B4 B8 B10 B9 -24.46(10) . . . . ?
B4 B9 B10 C4 149.86(13) . . . . ?
B4 B9 B10 B6 -89.77(11) . . . . ?
B4 B9 B10 B7 -32.80(12) . . . . ?
B4 B9 B10 B8 24.56(10) . . . . ?
B5 B1 B2 B3 -114.48(10) . . . . ?
B5 B1 B2 B6 -23.52(10) . . . . ?
B5 B1 B2 B7 -89.94(11) . . . . ?
B5 B1 B3 B2 57.66(9) . . . . ?
B5 B1 B3 B4 -56.88(9) . . . . ?
B5 B1 B3 B7 33.41(12) . . . . ?
B5 B1 B3 B8 -33.02(12) . . . . ?
B5 B1 B4 B3 114.74(9) . . . . ?
B5 B1 B4 B8 90.85(10) . . . . ?
B5 B1 B4 B9 24.67(9) . . . . ?
B5 B2 B3 B1 -49.75(8) . . . . ?
B5 B2 B3 B4 -0.03(9) . . . . ?
B5 B2 B3 B7 103.90(9) . . . . ?
B5 B2 B3 B8 58.48(9) . . . . ?
B5 B2 B6 B7 -127.32(9) . . . . ?
B5 B2 B6 B9 -44.83(8) . . . . ?
B5 B2 B6 B10 -104.14(11) . . . . ?
B5 B2 B7 B3 -82.81(9) . . . . ?
B5 B2 B7 B6 44.24(8) . . . . ?
B5 B2 B7 B8 -38.51(11) . . . . ?
B5 B2 B7 B10 20.90(12) . . . . ?
B5 B4 B8 B3 82.81(9) . . . . ?
B5 B4 B8 B7 37.93(11) . . . . ?
B5 B4 B8 B9 -44.56(8) . . . . ?
B5 B4 B8 B10 -20.80(13) . . . . ?
B5 B4 B9 B6 44.16(8) . . . . ?
B5 B4 B9 B8 127.44(9) . . . . ?
B5 B4 B9 B10 103.43(11) . . . . ?
B5 B6 B7 B2 -45.84(9) . . . . ?
B5 B6 B7 B3 -0.42(11) . . . . ?
B5 B6 B7 B8 58.09(10) . . . . ?
B5 B6 B7 B10 108.40(10) . . . . ?
B5 B6 B9 B4 -44.95(8) . . . . ?
B5 B6 B9 B8 -103.89(9) . . . . ?
B5 B6 B9 B10 -154.22(11) . . . . ?
B5 B6 B10 C4 147.29(12) . . . . ?
B5 B6 B10 B7 -91.03(11) . . . . ?
B5 B6 B10 B8 -33.21(13) . . . . ?
B5 B6 B10 B9 23.93(10) . . . . ?
B5 B9 B10 C4 -144.13(13) . . . . ?
B5 B9 B10 B6 -23.76(10) . . . . ?
B5 B9 B10 B7 33.21(12) . . . . ?
B5 B9 B10 B8 90.57(10) . . . . ?
B6 B2 B3 B1 -108.04(10) . . . . ?
B6 B2 B3 B4 -58.33(10) . . . . ?
B6 B2 B3 B7 45.61(8) . . . . ?
B6 B2 B3 B8 0.19(11) . . . . ?
B6 B2 B5 B1 154.40(10) . . . . ?
B6 B2 B5 B4 104.49(9) . . . . ?
B6 B2 B5 B9 45.50(8) . . . . ?
B6 B2 B7 B3 -127.05(9) . . . . ?
B6 B2 B7 B8 -82.75(9) . . . . ?
B6 B2 B7 B10 -23.34(10) . . . . ?
B6 B5 B9 B4 127.41(9) . . . . ?
B6 B5 B9 B8 82.97(9) . . . . ?
B6 B5 B9 B10 23.25(9) . . . . ?
B6 B7 B8 B3 -103.87(9) . . . . ?
B6 B7 B8 B4 -58.00(10) . . . . ?
B6 B7 B8 B9 0.78(9) . . . . ?
B6 B7 B8 B10 50.37(8) . . . . ?
B6 B7 B10 C4 120.32(15) . . . . ?
B6 B7 B10 B8 -113.99(9) . . . . ?
B6 B7 B10 B9 -57.08(9) . . . . ?
B6 B9 B10 C4 -120.37(15) . . . . ?
B6 B9 B10 B7 56.97(9) . . . . ?
B6 B9 B10 B8 114.33(10) . . . . ?
B7 B2 B3 B1 -153.65(11) . . . . ?
B7 B2 B3 B4 -103.93(9) . . . . ?
B7 B2 B3 B8 -45.42(9) . . . . ?
B7 B2 B5 B1 109.09(10) . . . . ?
B7 B2 B5 B4 59.17(10) . . . . ?
B7 B2 B5 B6 -45.32(8) . . . . ?
B7 B2 B5 B9 0.18(11) . . . . ?
B7 B2 B6 B5 127.32(9) . . . . ?
B7 B2 B6 B9 82.49(9) . . . . ?
B7 B2 B6 B10 23.18(9) . . . . ?
B7 B3 B4 B1 -108.36(10) . . . . ?
B7 B3 B4 B5 -58.43(10) . . . . ?
B7 B3 B4 B8 45.74(9) . . . . ?
B7 B3 B4 B9 0.58(11) . . . . ?
B7 B3 B8 B4 -126.86(9) . . . . ?
B7 B3 B8 B9 -82.26(9) . . . . ?
B7 B3 B8 B10 -23.02(9) . . . . ?
B7 B6 B9 B4 59.72(9) . . . . ?
B7 B6 B9 B5 104.67(9) . . . . ?
B7 B6 B9 B8 0.78(9) . . . . ?
B7 B6 B9 B10 -49.54(8) . . . . ?
B7 B6 B10 C4 -121.69(15) . . . . ?
B7 B6 B10 B8 57.82(9) . . . . ?
B7 B6 B10 B9 114.95(9) . . . . ?
B7 B8 B9 B4 -104.25(9) . . . . ?
B7 B8 B9 B5 -59.25(9) . . . . ?
B7 B8 B9 B6 -0.78(9) . . . . ?
B7 B8 B9 B10 49.31(8) . . . . ?
B7 B8 B10 C4 121.98(16) . . . . ?
B7 B8 B10 B6 -57.49(9) . . . . ?
B7 B8 B10 B9 -114.86(10) . . . . ?
B8 B3 B4 B1 -154.10(10) . . . . ?
B8 B3 B4 B5 -104.17(9) . . . . ?
B8 B3 B4 B9 -45.16(8) . . . . ?
B8 B3 B7 B2 127.35(9) . . . . ?
B8 B3 B7 B6 82.74(9) . . . . ?
B8 B3 B7 B10 23.28(10) . . . . ?
B8 B4 B5 B1 -108.27(10) . . . . ?
B8 B4 B5 B2 -58.67(10) . . . . ?
B8 B4 B5 B6 -0.26(11) . . . . ?
B8 B4 B5 B9 45.16(9) . . . . ?
B8 B4 B9 B5 -127.44(9) . . . . ?
B8 B4 B9 B6 -83.28(9) . . . . ?
B8 B4 B9 B10 -24.02(10) . . . . ?
B8 B7 B10 C4 -125.69(15) . . . . ?
B8 B7 B10 B6 113.99(9) . . . . ?
B8 B7 B10 B9 56.91(9) . . . . ?
B8 B9 B10 C4 125.30(15) . . . . ?
B8 B9 B10 B6 -114.33(10) . . . . ?
B8 B9 B10 B7 -57.35(9) . . . . ?
B9 B4 B5 B1 -153.43(10) . . . . ?
B9 B4 B5 B2 -103.84(9) . . . . ?
B9 B4 B5 B6 -45.43(9) . . . . ?
B9 B4 B8 B3 127.36(9) . . . . ?
B9 B4 B8 B7 82.48(9) . . . . ?
B9 B4 B8 B10 23.76(10) . . . . ?
B9 B5 B6 B2 -127.18(9) . . . . ?
B9 B5 B6 B7 -82.54(9) . . . . ?
B9 B5 B6 B10 -23.22(10) . . . . ?
B9 B6 B7 B2 -104.70(9) . . . . ?
B9 B6 B7 B3 -59.28(10) . . . . ?
B9 B6 B7 B8 -0.78(9) . . . . ?
B9 B6 B7 B10 49.54(8) . . . . ?
B9 B6 B10 C4 123.36(15) . . . . ?
B9 B6 B10 B7 -114.95(9) . . . . ?
B9 B6 B10 B8 -57.14(9) . . . . ?
B9 B8 B10 C4 -123.16(16) . . . . ?
B9 B8 B10 B6 57.37(9) . . . . ?
B9 B8 B10 B7 114.86(10) . . . . ?
B10 B6 B7 B2 -154.24(10) . . . . ?
B10 B6 B7 B3 -108.82(10) . . . . ?
B10 B6 B7 B8 -50.31(8) . . . . ?
B10 B6 B9 B4 109.26(10) . . . . ?
B10 B6 B9 B5 154.22(11) . . . . ?
B10 B6 B9 B8 50.32(9) . . . . ?
B10 B7 B8 B3 -154.24(10) . . . . ?
B10 B7 B8 B4 -108.37(10) . . . . ?
B10 B7 B8 B9 -49.59(8) . . . . ?
B10 B8 B9 B4 -153.55(11) . . . . ?
B10 B8 B9 B5 -108.56(10) . . . . ?
B10 B8 B9 B6 -50.08(8) . . . . ?
O1 C1 B1 B2 122.4(8) . . . . ?
O1 C1 B1 B3 -145.3(8) . . . . ?
O1 C1 B1 B4 -49.5(8) . . . . ?
O1 C1 B1 B5 36.7(8) . . . . ?
O1A C1 B1 B2 162(2) . . . . ?
O1A C1 B1 B3 -106(2) . . . . ?
O1A C1 B1 B4 -10(2) . . . . ?
O1A C1 B1 B5 76(2) . . . . ?
C7 N1 C9 C10 50.99(19) . . . . ?
C7 N1 C11 C12 70.95(17) . . . . ?
C7 N1 C13 C14 179.76(17) . . . . ?
C9 N1 C7 C8 58.77(16) . . . . ?
C9 N1 C11 C12 -168.42(15) . . . . ?
C9 N1 C13 C14 58.1(2) . . . . ?
C11 N1 C7 C8 177.41(13) . . . . ?
C11 N1 C9 C10 -67.35(19) . . . . ?
C11 N1 C13 C14 -61.5(2) . . . . ?
C13 N1 C7 C8 -61.43(17) . . . . ?
C13 N1 C9 C10 171.09(16) . . . . ?
C13 N1 C11 C12 -48.46(18) . . . . ?
C19 N2 C21 C22 62.2(2) . . . . ?
C19 N2 C15 C16 -176.7(4) . . . . ?
C19 N2 C17 C18 -69(2) . . . . ?
C19 N2 C15A C16A 179.6(5) . . . . ?
C19 N2 C17A C18A -55.8(18) . . . . ?
C21 N2 C19 C20 58.7(2) . . . . ?
C21 N2 C15 C16 -57.6(5) . . . . ?
C21 N2 C17 C18 167.8(18) . . . . ?
C21 N2 C15A C16A -57.8(6) . . . . ?
C21 N2 C17A C18A -174.6(14) . . . . ?
C15 N2 C19 C20 172.6(5) . . . . ?
C15 N2 C21 C22 -56.8(3) . . . . ?
C15 N2 C17 C18 56(2) . . . . ?
C17 N2 C19 C20 -63.6(8) . . . . ?
C17 N2 C21 C22 -173.5(14) . . . . ?
C17 N2 C15 C16 58.3(11) . . . . ?
C15A N2 C19 C20 -171.0(5) . . . . ?
C15A N2 C21 C22 -54.7(4) . . . . ?
C15A N2 C17A C18A 53(2) . . . . ?
C17A N2 C19 C20 -54.9(6) . . . . ?
C17A N2 C21 C22 -179.5(11) . . . . ?
C17A N2 C15A C16A 63.5(11) . . . . ?

_olex2_submission_original_sample_id 'SK-Et diester'
_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.728
