# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_MS153
_database_code_depnum_ccdc_archive 'CCDC 2290575'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-24
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_chemical_formula_moiety         'C50 H58 B N3 O2'
_chemical_formula_weight         743.861
_chemical_oxdiff_formula         'C50 H57 B N3 O2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00963 0.00408 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.3228(3)
_cell_length_b                   14.4609(3)
_cell_length_c                   14.8882(3)
_cell_angle_alpha                69.651(2)
_cell_angle_beta                 88.327(2)
_cell_angle_gamma                69.674(2)
_cell_volume                     2319.9(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15281
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.1990
_cell_measurement_theta_min      3.1810
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       plate
_exptl_crystal_F_000             802.344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 3 -4 0.0610
1 9 2 0.0672
-7 -1 4 0.0704
0 2 -8 0.0100
1 -1 8 0.0082
-1 1 -8 0.0128
2 -2 -9 0.0357
-1 -9 -6 0.0504
-5 5 3 0.0787
-5 -8 -5 0.0567
7 -1 1 0.0649
-8 0 0 0.0685

_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.021
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
7.2185 2.6231 -3.7402 -0.8043 0.1954 0.5611
1.3852 9.0869 1.7894 -0.6951 0.1652 -0.6997
-7.0981 -0.9255 4.1609 0.6867 -0.1676 -0.7073
-0.0362 1.6678 -8.1816 -0.2834 0.9590 -0.0089
0.7540 -0.9026 8.4340 0.1816 -0.9833 0.0089
-0.7540 0.9026 -8.4340 -0.1816 0.9833 -0.0089
1.5514 -2.3367 -9.4204 -0.1524 0.8346 0.5293
-0.6238 -8.6250 -6.0277 0.5172 0.2775 0.8097
-5.0809 4.6613 3.4492 0.1335 0.0759 -0.9881
-5.4853 -7.9654 -5.3931 0.8518 0.4609 0.2489
6.7168 -1.2700 1.3189 -0.3918 -0.5062 0.7683
-7.5968 -0.4493 -0.0045 0.6045 0.3252 -0.7272

_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9382
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75181
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9382
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         78.68
_diffrn_reflns_theta_min         3.18
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9382
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -14.00   0.50    3.00    --  -49.70 115.00 -34.00   62
  2  ω    -81.00 -52.00   0.50    3.00    --  -49.70 115.00 -34.00   58
  3  ω     32.00  57.00   0.50    3.00    --   49.70-115.00-123.00   50
  4  ω   -135.00 -95.00   0.50   15.00    --  -90.00-115.00-123.00   80
  5  ω     46.00 107.00   0.50   15.00    --  109.58-115.00-123.00  122
  6  ω    115.00 140.00   0.50   15.00    --  109.58 115.00 -34.00   50
  7  ω    -28.00  -2.00   0.50    3.00    --    6.00 110.00-156.57   52
  8  ω    -17.00  15.00   0.50    3.00    --   10.00  95.00  -5.89   64
  9  ω    -19.00  12.00   0.50    3.00    --   10.00  98.00 105.70   62
 10  ω     -8.00  17.00   0.50    3.00    --   22.00 101.00-161.00   50
 11  ω      2.00  31.00   0.50    3.00    --   26.00  94.00 -49.51   58
 12  ω      2.00  27.00   0.50    3.00    --   30.00  97.00  78.97   50
 13  ω     11.00  36.00   0.50    3.00    --   34.00  84.00  -6.42   50
 14  ω     11.00  41.00   0.50    3.00    --   34.00  92.00  78.63   60
 15  ω     16.00  41.00   0.50    3.00    --   42.00  91.00 -28.24   50
 16  ω     16.00  41.00   0.50    3.00    --   42.00  91.00-150.69   50
 17  ω     17.00  42.00   0.50    3.00    --   42.00  89.00  40.12   50
 18  ω    -55.00 -30.00   0.50    3.00    --  -49.70 -77.00 -90.00   50
 19  ω    -67.00 -30.00   0.50    3.00    --  -49.70 -77.00-150.00   74
 20  ω    -60.00 -34.00   0.50    3.00    --  -49.70 -77.00-180.00   52
 21  ω    -60.00 -31.00   0.50    3.00    --  -49.70 -77.00   0.00   58
 22  ω    -56.00 -30.00   0.50    3.00    --  -49.70 -77.00 120.00   52
 23  ω    -58.00 -32.00   0.50    3.00    --  -49.70 -77.00 -60.00   52
 24  ω   -120.00 -93.00   0.50    3.00    --  -49.70 -77.00 -60.00   54
 25  ω    -61.00 -32.00   0.50    3.00    --  -49.70 -77.00 150.00   58
 26  ω    -18.00  11.00   0.50    3.00    --   49.70 -57.00 -30.00   58
 27  ω     15.00  61.00   0.50    3.00    --   49.70 -57.00 -30.00   92
 28  ω     35.00  91.00   0.50    3.00    --   49.70-125.00 150.00  112
 29  ω    -56.00 -30.00   0.50    3.00    --  -50.00 -77.00  39.92   52
 30  ω   -117.00 -90.00   0.50    3.00    --  -54.00 -75.00 105.28   54
 31  ω    -71.00 -35.00   0.50    3.00    --  -54.00 -75.00 105.28   72
 32  ω   -112.00 -86.00   0.50    3.00    --  -54.00 -75.00 -37.66   52
 33  ω    -60.00 -35.00   0.50    3.00    --  -54.00 -75.00 -37.66   50
 34  ω     36.00  73.00   0.50    3.00    --   54.00  74.00  91.28   74
 35  ω    -66.00 -40.00   0.50    3.00    --  -58.00 -75.00 174.95   52
 36  ω     39.00  65.00   0.50    3.00    --   58.00  77.00-107.70   52
 37  ω    103.00 128.00   0.50    3.00    --   58.00  77.00-107.70   50
 38  ω    -68.00 -42.00   0.50    3.00    --  -62.00 -77.00 -85.42   52
 39  ω    -69.00 -43.00   0.50    3.00    --  -62.00 -77.00  39.20   52
 40  ω    -73.00 -47.00   0.50    3.00    --  -66.00 -76.00  27.19   52
 41  ω   -135.00 -85.00   0.50    3.00    --  -66.00 -68.00  65.00  100
 42  ω    -78.00 -52.00   0.50    3.00    --  -66.00 -68.00  65.00   52
 43  ω    -76.00 -50.00   0.50    3.00    --  -66.00 -69.00  91.20   52
 44  ω    -79.00 -48.00   0.50    3.00    --  -66.00 -72.00   6.37   62
 45  ω    -78.00 -52.00   0.50    3.00    --  -66.00 -69.00-109.32   52
 46  ω     47.00  72.00   0.50    3.00    --   66.00  75.00 -20.00   50
 47  ω    -79.00 -53.00   0.50    3.00    --  -70.00 -70.00-133.88   52
 48  ω     51.00  81.00   0.50    3.00    --   70.00  76.00  68.52   60
 49  ω    -79.00 -51.00   0.50    3.00    --  -70.00 -75.00 173.57   56
 50  ω    -81.00 -55.00   0.50    3.00    --  -70.00 -66.00 -72.18   52
 51  ω    -79.00 -54.00   0.50    3.00    --  -70.00 -68.00 -53.09   50
 52  ω    -75.00 -50.00   0.50    3.00    --  -70.00 -77.00   5.95   50
 53  ω    -78.00 -52.00   0.50    3.00    --  -70.00 -76.00 163.16   52
 54  ω    -81.00 -55.00   0.50    3.00    --  -74.00 -76.00 154.23   52
 55  ω    -80.00 -55.00   0.50    3.00    --  -74.00 -75.00 -79.06   50
 56  ω    -83.00 -58.00   0.50    3.00    --  -74.00 -67.00-118.14   50
 57  ω    -81.00 -55.00   0.50    3.00    --  -74.00 -75.00-135.29   52
 58  ω    -86.00 -60.00   0.50    3.00    --  -78.00 -73.00 129.13   52
 59  ω    -89.00 -63.00   0.50    3.00    --  -78.00 -65.00 -68.21   52
 60  ω    -93.00 -58.00   0.50    3.00    --  -78.00 -77.00 147.17   70
 61  ω    -86.00 -60.00   0.50    3.00    --  -78.00 -73.00  34.58   52
 62  ω    -89.00 -63.00   0.50    3.00    --  -78.00 -67.00-121.95   52
 63  ω    -91.00 -64.00   0.50   15.00    --  -82.00 -74.00  -6.02   54
 64  ω    -90.00 -64.00   0.50   15.00    --  -82.00 -74.00 106.23   52
 65  ω    -93.00 -67.00   0.50   15.00    --  -82.00 -67.00  20.85   52
 66  ω    -91.00 -65.00   0.50   15.00    --  -82.00 -70.00-144.36   52
 67  ω    -87.00 -62.00   0.50   15.00    --  -82.00 -77.00-144.45   50
 68  ω   -153.00-127.00   0.50   15.00    --  -82.00 -77.00-144.45   52
 69  ω    -91.00 -65.00   0.50   15.00    --  -82.00 -73.00-121.91   52
 70  ω    -93.00 -67.00   0.50   15.00    --  -86.00 -75.00  97.37   52
 71  ω   -158.00-132.00   0.50   15.00    --  -86.00 -75.00  97.37   52
 72  ω   -158.00 -67.00   0.50   15.00    --  -86.00 -75.00 126.48  182
 73  ω    -93.00 -68.00   0.50   15.00    --  -86.00 -73.00 -30.80   50
 74  ω   -144.00-119.00   0.50   15.00    --  -86.00 -73.00 -30.80   50
 75  ω    -95.00 -70.00   0.50   15.00    --  -90.00 -77.00  90.00   50
 76  ω   -149.00-107.00   0.50   15.00    --  -90.00 -77.00  90.00   84
 77  ω   -108.00 -74.00   0.50   15.00    --  -90.00 -67.00 -26.18   68
 78  ω   -146.00-112.00   0.50   15.00    --  -90.00 -67.00 -26.18   68
 79  ω   -161.00-118.00   0.50   15.00    --  -90.00 -77.00 -48.09   86
 80  ω   -156.00 -71.00   0.50   15.00    --  -90.00 -76.00-168.67  170
 81  ω   -105.00 -71.00   0.50   15.00    --  -90.00 -77.00-150.00   68
 82  ω   -140.00 -71.00   0.50   15.00    --  -90.00 -77.00-180.00  138
 83  ω   -160.00 -71.00   0.50   15.00    --  -90.00 -76.00  72.96  178
 84  ω   -116.00 -71.00   0.50   15.00    --  -90.00 -76.00  81.21   90
 85  ω   -143.00 -79.00   0.50   15.00    --  -90.00 -65.00 148.71  128
 86  ω   -160.00 -76.00   0.50   15.00    --  -90.00 -63.00-112.66  168
 87  ω   -156.00 -71.00   0.50   15.00    --  -90.00 -77.00   0.00  170
 88  ω   -158.00 -70.00   0.50   15.00    --  -90.00 -77.00 -60.00  176
 89  ω   -160.00 -70.00   0.50   15.00    --  -90.00 -77.00  60.00  180
 90  ω   -159.00 -71.00   0.50   15.00    --  -90.00 -76.00  32.87  176
 91  ω   -158.00 -73.00   0.50   15.00    --  -90.00 -71.00 144.63  170
 92  ω   -104.00 -77.00   0.50   15.00    --  -90.00 -65.00 -88.08   54
 93  ω    -83.00 -22.00   0.50   15.00    --  -90.00 125.00-150.00  122
 94  ω   -136.00 -72.00   0.50   15.00    --  -90.00 -75.00  21.02  128
 95  ω   -161.00 -72.00   0.50   15.00    --  -90.00 -75.00-120.94  178
 96  ω   -101.00 -75.00   0.50   15.00    --  -90.00 -71.00 -88.20   52
 97  ω   -144.00-118.00   0.50   15.00    --  -90.00 -71.00 -88.20   52
 98  ω    -77.00 -52.00   0.50   15.00    --  -90.00 115.00 -34.00   50
 99  ω   -102.00 -70.00   0.50   15.00    --  -90.00 -77.00 -48.09   64
100  ω     43.00  80.00   0.50   15.00    --  109.58-125.00 -30.00   74
101  ω     46.00 109.00   0.50   15.00    --  109.58-125.00 150.00  126
102  ω     78.00 109.00   0.50   15.00    --  109.58-125.00-150.00   62
103  ω     38.00  63.00   0.50   15.00    --  109.58 -57.00  60.00   50
104  ω     47.00  73.00   0.50   15.00    --  109.58-125.00-150.00   52
105  ω     41.00  66.00   0.50   15.00    --  109.58 -57.00 -90.00   50
106  ω     41.00 106.00   0.50   15.00    --  109.58 -99.00 -60.00  130
107  ω     76.00 102.00   0.50   15.00    --  109.58-125.00   0.00   52
108  ω     76.00 106.00   0.50   15.00    --  109.58 -77.00 120.00   60
109  ω     38.00  69.00   0.50   15.00    --  109.58 -77.00 120.00   62
110  ω     72.00 103.00   0.50   15.00    --  109.58 -99.00  60.00   62
111  ω     42.00  72.00   0.50   15.00    --  109.58-125.00   0.00   60
112  ω     41.00  66.00   0.50   15.00    --  109.58 -99.00  60.00   50
113  ω     39.00  65.00   0.50   15.00    --  109.58 -57.00  30.00   52
114  ω     39.00  66.00   0.50   15.00    --  109.58 -57.00 150.00   54
115  ω     39.00  66.00   0.50   15.00    --  109.58 -57.00 120.00   54
116  ω     42.00 105.00   0.50   15.00    --  109.58 -99.00   0.00  126
117  ω     81.00 106.00   0.50   15.00    --  109.58 -99.00-120.00   50
118  ω     41.00  67.00   0.50   15.00    --  109.58 -99.00-120.00   52
119  ω     40.00  87.00   0.50   15.00    --  109.58 -99.00  30.00   94
120  ω    115.00 140.00   0.50   15.00    --  109.58 115.00 -34.00   50
121  ω   -121.00 -83.00   0.50   15.00    --  -90.00 -60.00-151.77   76
122  ω     41.00  75.00   0.50   15.00    --  109.58 -99.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0754940000
_diffrn_orient_matrix_UB_12      -0.0690957000
_diffrn_orient_matrix_UB_13      0.0208859000
_diffrn_orient_matrix_UB_21      -0.0454854000
_diffrn_orient_matrix_UB_22      0.0462935000
_diffrn_orient_matrix_UB_23      -0.1075708000
_diffrn_orient_matrix_UB_31      0.1009986000
_diffrn_orient_matrix_UB_32      -0.0889555000
_diffrn_orient_matrix_UB_33      -0.0174898000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8503
_reflns_number_total             9378
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac5-024 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.2015
_refine_diff_density_min         -0.2280
_refine_diff_density_rms         0.0194
_refine_ls_d_res_high            0.7862
_refine_ls_d_res_low             13.8831
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0735
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     427
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.0466
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0538
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         M062X
   BASIS SET:      6-311G(d,p)
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2023-08-23_21-04-24
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32A-H32b
 0.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(H4) \\sim Ueq, Uanis(H5) \\sim Ueq, Uanis(H6) \\sim Ueq, Uanis(H7) \\sim
Ueq, Uanis(H10) \\sim Ueq, Uanis(H11) \\sim Ueq, Uanis(H14) \\sim Ueq,
Uanis(H17) \\sim Ueq, Uanis(H18) \\sim Ueq, Uanis(H19) \\sim Ueq, Uanis(H23)
\\sim Ueq, Uanis(H25) \\sim Ueq, Uanis(H27) \\sim Ueq, Uanis(H28a) \\sim Ueq,
Uanis(H28b) \\sim Ueq, Uanis(H28c) \\sim Ueq, Uanis(H29a) \\sim Ueq,
Uanis(H29b) \\sim Ueq, Uanis(H29c) \\sim Ueq, Uanis(H33) \\sim Ueq, Uanis(H34a)
\\sim Ueq, Uanis(H34b) \\sim Ueq, Uanis(H34c) \\sim Ueq, Uanis(H35a) \\sim Ueq,
Uanis(H35b) \\sim Ueq, Uanis(H35c) \\sim Ueq, Uanis(H38) \\sim Ueq, Uanis(H40)
\\sim Ueq, Uanis(H42) \\sim Ueq, Uanis(H43a) \\sim Ueq, Uanis(H43b) \\sim Ueq,
Uanis(H43c) \\sim Ueq, Uanis(H44a) \\sim Ueq, Uanis(H44b) \\sim Ueq,
Uanis(H44c) \\sim Ueq, Uanis(H45) \\sim Ueq, Uanis(H46a) \\sim Ueq, Uanis(H46b)
\\sim Ueq, Uanis(H46c) \\sim Ueq, Uanis(H47a) \\sim Ueq, Uanis(H47b) \\sim Ueq,
Uanis(H47c) \\sim Ueq, Uanis(H48) \\sim Ueq, Uanis(H49a) \\sim Ueq, Uanis(H49b)
\\sim Ueq, Uanis(H49c) \\sim Ueq, Uanis(H50a) \\sim Ueq, Uanis(H50b) \\sim Ueq,
Uanis(H50c) \\sim Ueq, Uanis(H13) \\sim Ueq, Uanis(H30) \\sim Ueq, Uanis(H32a)
\\sim Ueq, Uanis(H32b) \\sim Ueq, Uanis(H32c) \\sim Ueq, Uanis(H12A) \\sim Ueq,
Uanis(H13A) \\sim Ueq, Uanis(H30A) \\sim Ueq, Uanis(H32d) \\sim Ueq,
Uanis(H32e) \\sim Ueq, Uanis(H32f) \\sim Ueq, Uanis(H31a) \\sim Ueq,
Uanis(H31b) \\sim Ueq, Uanis(H31c) \\sim Ueq, Uanis(H31d) \\sim Ueq,
Uanis(H31e) \\sim Ueq, Uanis(H31f) \\sim Ueq, Uanis(H12) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H31c)=Sof(H31e)=Sof(H31d)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31d)=
 Sof(H31e)=Sof(H31f)=Sof(C32)=Sof(H32d)=Sof(H32e)=Sof(H32f)=1-FVAR(1)
 Sof(H31a)=Sof(H31b)=Sof(H31b)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31a)=Sof(H31b)=
 Sof(H31c)=Sof(C32A)=Sof(H32a)=Sof(H32b)=Sof(H32c)=FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(2)
 Sof(C12)=Sof(H11a)=Sof(C13)=Sof(H13)=Sof(H12)=FVAR(2)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.61065(4) 0.12740(3) 0.87415(3) 0.02934(10) Uani 1.000000 . . .
O2 O 0.65312(4) 0.45189(4) 0.75567(3) 0.03921(12) Uani 1.000000 . . .
N1 N 0.65978(4) 0.27793(4) 0.83682(4) 0.02809(11) Uani 1.000000 . . .
N2 N 0.51333(4) 0.28485(4) 0.74804(4) 0.02732(11) Uani 1.000000 . . .
N3 N 0.52373(5) 0.38384(4) 0.71808(4) 0.03191(12) Uani 1.000000 . . .
C1 C 0.59657(5) 0.21761(5) 0.82634(4) 0.02535(12) Uani 1.000000 . . .
C2 C 0.61702(5) 0.38134(5) 0.76799(4) 0.02893(13) Uani 1.000000 . . .
C3 C 0.38409(5) 0.39803(4) 0.61133(4) 0.02314(12) Uani 1.000000 . . .
C4 C 0.30357(5) 0.45513(5) 0.52924(5) 0.02884(13) Uani 1.000000 . . .
H4 H 0.2547(7) 0.4162(6) 0.5070(6) 0.047(2) Uani 1.000000 R U .
C5 C 0.28812(5) 0.55997(5) 0.47677(5) 0.03290(14) Uani 1.000000 . . .
H5 H 0.2266(7) 0.6025(6) 0.4121(6) 0.053(2) Uani 1.000000 R U .
C6 C 0.35163(5) 0.61052(5) 0.50561(5) 0.03145(14) Uani 1.000000 . . .
H6 H 0.3389(7) 0.6923(6) 0.4637(6) 0.050(2) Uani 1.000000 R U .
C7 C 0.43231(6) 0.55740(5) 0.58653(5) 0.02990(13) Uani 1.000000 . . .
H7 H 0.4828(7) 0.5951(6) 0.6091(6) 0.049(2) Uani 1.000000 R U .
C8 C 0.44701(5) 0.45209(4) 0.63660(4) 0.02531(12) Uani 1.000000 . . .
C9 C 0.75937(6) 0.23686(5) 0.90444(5) 0.03396(14) Uani 1.000000 . . .
C10 C 0.85733(7) 0.26043(7) 0.87504(6) 0.0510(2) Uani 1.000000 . . .
H10 H 0.8556(9) 0.3150(8) 0.8011(8) 0.074(3) Uani 1.000000 R U .
C11 C 0.95554(9) 0.21807(10) 0.93964(9) 0.0851(4) Uani 1.000000 . . .
H11 H 1.0301(12) 0.2360(11) 0.9184(10) 0.116(4) Uani 1.000000 . U .
C14 C 0.75811(8) 0.17176(8) 0.99787(6) 0.0573(2) Uani 1.000000 . . .
H14 H 0.6811(9) 0.1519(9) 1.0183(7) 0.076(3) Uani 1.000000 . U .
C15 C 0.40490(5) 0.17694(4) 0.70769(4) 0.02057(11) Uani 1.000000 . . .
C16 C 0.31717(5) 0.15889(4) 0.76658(4) 0.02396(12) Uani 1.000000 . . .
C17 C 0.31312(5) 0.05746(5) 0.80582(5) 0.02946(13) Uani 1.000000 . . .
H17 H 0.2470(7) 0.0440(6) 0.8528(6) 0.049(2) Uani 1.000000 R U .
C18 C 0.39326(5) -0.02551(5) 0.78463(5) 0.03010(13) Uani 1.000000 . . .
H18 H 0.3908(7) -0.1046(6) 0.8155(6) 0.051(2) Uani 1.000000 R U .
C19 C 0.47350(5) -0.00599(5) 0.71995(4) 0.02625(12) Uani 1.000000 . . .
H19 H 0.5309(7) -0.0688(6) 0.6987(6) 0.046(2) Uani 1.000000 R U .
C20 C 0.47952(5) 0.09491(4) 0.67980(4) 0.02107(11) Uani 1.000000 . . .
C21 C 0.22422(5) 0.25153(5) 0.77962(4) 0.02699(13) Uani 1.000000 . . .
C22 C 0.23658(5) 0.28569(5) 0.85492(5) 0.03093(13) Uani 1.000000 . . .
C23 C 0.15081(7) 0.37699(6) 0.85943(6) 0.04512(18) Uani 1.000000 . . .
H23 H 0.1623(8) 0.4009(7) 0.9173(7) 0.066(3) Uani 1.000000 R U .
C24 C 0.05345(8) 0.43426(7) 0.79172(6) 0.0592(3) Uani 1.000000 . . .
C25 C 0.04124(7) 0.39701(7) 0.71947(6) 0.0499(2) Uani 1.000000 . . .
H25 H -0.0355(8) 0.4411(8) 0.6676(7) 0.076(3) Uani 1.000000 R U .
C26 C 0.12420(5) 0.30653(5) 0.71188(5) 0.03394(15) Uani 1.000000 . . .
C27 C 0.33767(6) 0.22161(6) 0.93332(5) 0.03576(15) Uani 1.000000 . . .
H27 H 0.4064(7) 0.1708(6) 0.9061(6) 0.046(2) Uani 1.000000 R U .
C28 C 0.38782(8) 0.28945(9) 0.96504(8) 0.0552(2) Uani 1.000000 . . .
H28a H 0.4052(9) 0.3481(8) 0.9034(7) 0.069(3) Uani 1.000000 R U .
H28b H 0.3278(9) 0.3326(9) 1.0040(7) 0.079(3) Uani 1.000000 R U .
H28c H 0.4671(10) 0.2418(9) 1.0111(8) 0.083(3) Uani 1.000000 R U .
C29 C 0.29996(9) 0.14899(8) 1.01988(6) 0.0585(2) Uani 1.000000 . . .
H29a H 0.2287(11) 0.1967(10) 1.0498(8) 0.094(4) Uani 1.000000 R U .
H29b H 0.2676(10) 0.0953(10) 0.9981(8) 0.092(4) Uani 1.000000 R U .
H29c H 0.3696(10) 0.1015(9) 1.0732(8) 0.087(3) Uani 1.000000 R U .
C33 C 0.10305(6) 0.26538(6) 0.63543(5) 0.03927(16) Uani 1.000000 . . .
H33 H 0.1868(7) 0.2131(7) 0.6255(6) 0.057(2) Uani 1.000000 R U .
C34 C 0.02520(8) 0.19982(7) 0.67065(7) 0.0514(2) Uani 1.000000 . . .
H34a H 0.0617(9) 0.1369(8) 0.7380(8) 0.075(3) Uani 1.000000 R U .
H34b H -0.0606(9) 0.2500(8) 0.6828(7) 0.070(3) Uani 1.000000 R U .
H34c H 0.0116(10) 0.1685(9) 0.6153(8) 0.085(3) Uani 1.000000 R U .
C35 C 0.04972(7) 0.35065(8) 0.53699(6) 0.0488(2) Uani 1.000000 . . .
H35a H -0.0381(8) 0.4001(8) 0.5397(7) 0.067(3) Uani 1.000000 R U .
H35b H 0.0968(9) 0.4025(8) 0.5109(7) 0.077(3) Uani 1.000000 R U .
H35c H 0.0451(10) 0.3147(9) 0.4832(8) 0.084(3) Uani 1.000000 R U .
C36 C 0.55755(5) 0.11567(4) 0.60185(4) 0.02104(11) Uani 1.000000 . . .
C37 C 0.50767(5) 0.16950(4) 0.50462(4) 0.02247(11) Uani 1.000000 . . .
C38 C 0.58126(5) 0.18218(5) 0.43193(4) 0.02728(13) Uani 1.000000 . . .
H38 H 0.5458(7) 0.2228(6) 0.3571(6) 0.047(2) Uani 1.000000 R U .
C39 C 0.70212(5) 0.14383(5) 0.45144(5) 0.03002(13) Uani 1.000000 . . .
C40 C 0.74901(5) 0.09147(5) 0.54707(5) 0.02775(13) Uani 1.000000 . . .
H40 H 0.8422(6) 0.0611(6) 0.5639(5) 0.0440(19) Uani 1.000000 R U .
C41 C 0.67934(5) 0.07646(4) 0.62260(4) 0.02291(12) Uani 1.000000 . . .
C42 C 0.37663(5) 0.20829(5) 0.47845(4) 0.02487(12) Uani 1.000000 . . .
H42 H 0.3336(6) 0.2405(5) 0.5318(5) 0.0369(17) Uani 1.000000 R U .
C43 C 0.33720(6) 0.11676(5) 0.48504(5) 0.03308(14) Uani 1.000000 . . .
H43a H 0.3783(8) 0.0798(7) 0.4350(7) 0.060(2) Uani 1.000000 R U .
H43b H 0.3581(8) 0.0563(7) 0.5567(6) 0.057(2) Uani 1.000000 R U .
H43c H 0.2430(7) 0.1459(7) 0.4663(6) 0.055(2) Uani 1.000000 R U .
C44 C 0.33310(6) 0.29514(6) 0.37916(5) 0.03661(15) Uani 1.000000 . . .
H44a H 0.3603(8) 0.3620(7) 0.3694(6) 0.058(2) Uani 1.000000 R U .
H44b H 0.3624(8) 0.2654(7) 0.3212(7) 0.063(2) Uani 1.000000 R U .
H44c H 0.2391(8) 0.3240(7) 0.3708(6) 0.060(2) Uani 1.000000 R U .
C45 C 0.77944(6) 0.15742(6) 0.37054(6) 0.04422(18) Uani 1.000000 . . .
H45 H 0.7239(9) 0.2042(9) 0.3034(8) 0.083(3) Uani 1.000000 R U .
C46 C 0.85144(8) 0.05097(8) 0.36294(7) 0.0512(2) Uani 1.000000 . . .
H46a H 0.9120(9) 0.0016(9) 0.4304(8) 0.078(3) Uani 1.000000 R U .
H46b H 0.7955(10) 0.0095(10) 0.3532(8) 0.093(3) Uani 1.000000 R U .
H46c H 0.9031(9) 0.0644(8) 0.3028(7) 0.077(3) Uani 1.000000 R U .
C47 C 0.86025(12) 0.21310(10) 0.38239(11) 0.0780(4) Uani 1.000000 . . .
H47a H 0.8099(13) 0.2893(12) 0.3817(10) 0.123(5) Uani 1.000000 R U .
H47b H 0.9215(15) 0.1583(14) 0.4507(13) 0.140(6) Uani 1.000000 R U .
H47c H 0.9102(10) 0.2248(9) 0.3216(9) 0.095(3) Uani 1.000000 R U .
C48 C 0.73885(5) 0.01719(5) 0.72460(4) 0.02655(12) Uani 1.000000 . . .
H48 H 0.6720(6) 0.0216(6) 0.7742(5) 0.0391(18) Uani 1.000000 R U .
C49 C 0.80660(6) -0.09937(5) 0.74052(5) 0.03567(15) Uani 1.000000 . . .
H49a H 0.7503(8) -0.1392(7) 0.7313(6) 0.058(2) Uani 1.000000 R U .
H49b H 0.8700(8) -0.1072(7) 0.6890(6) 0.060(2) Uani 1.000000 R U .
H49c H 0.8520(8) -0.1423(7) 0.8127(6) 0.059(2) Uani 1.000000 R U .
C50 C 0.81989(6) 0.06796(7) 0.74723(6) 0.03822(16) Uani 1.000000 . . .
H50a H 0.8968(8) 0.0528(7) 0.7112(7) 0.066(2) Uani 1.000000 R U .
H50b H 0.7779(8) 0.1546(7) 0.7237(6) 0.056(2) Uani 1.000000 R U .
H50c H 0.8455(8) 0.0375(8) 0.8252(7) 0.065(2) Uani 1.000000 R U .
B1 B 0.42726(5) 0.28281(5) 0.68529(5) 0.02194(13) Uani 1.000000 . . .
C12 C 0.9709(4) 0.1387(6) 1.0217(3) 0.0606(12) Uani 0.459(13) . U 1
C13 C 0.8746(5) 0.1142(6) 1.0532(4) 0.0593(11) Uani 0.459(13) . U 1
H13 H 0.878(2) 0.0540(19) 1.1272(17) 0.059(6) Uani 0.459(13) R U 1
C30 C -0.0200(3) 0.5490(2) 0.79362(18) 0.0457(7) Uani 0.517(5) . . 1
H30 H -0.056(2) 0.596(2) 0.7126(18) 0.081(7) Uani 0.517(5) R U 1
C31 C 0.0326(2) 0.60479(14) 0.8350(2) 0.0660(10) Uani 0.517(5) . . 1
C32A C -0.1262(2) 0.5316(2) 0.8451(3) 0.0528(7) Uani 0.517(5) D . 1
H32a H -0.1701(19) 0.5013(18) 0.8074(18) 0.082(6) Uani 0.517(5) R U 1
H32b H -0.057(4) 0.524(5) 0.884(4) 0.19(3) Uani 0.517(5) DR U 1
H32c H -0.182(2) 0.6077(19) 0.8455(19) 0.078(7) Uani 0.517(5) R U 1
C12A C 0.9410(5) 0.1650(3) 1.0442(4) 0.0674(11) Uani 0.541(13) . U 2
H12A H 1.0183(19) 0.1338(16) 1.0967(15) 0.071(6) Uani 0.541(13) R U 2
C13A C 0.8421(5) 0.1419(4) 1.0693(3) 0.0590(10) Uani 0.541(13) . U 2
H13A H 0.8359(19) 0.1001(19) 1.1445(16) 0.073(6) Uani 0.541(13) R U 2
C30A C -0.0562(3) 0.5214(3) 0.7966(2) 0.0476(7) Uani 0.483(5) . . 2
H30A H -0.132(2) 0.5375(16) 0.7473(16) 0.068(6) Uani 0.483(5) R U 2
C31A C -0.0174(3) 0.6154(2) 0.7665(3) 0.0846(15) Uani 0.483(5) . . 2
C32 C -0.1044(3) 0.4981(4) 0.8968(4) 0.0750(10) Uani 0.483(5) . . 2
H32d H -0.138(3) 0.441(3) 0.911(3) 0.140(14) Uani 0.483(5) R U 2
H32e H -0.054(3) 0.475(2) 0.945(2) 0.094(10) Uani 0.483(5) R U 2
H32f H -0.173(3) 0.566(3) 0.894(2) 0.102(9) Uani 0.483(5) R U 2
H31a H 0.104(3) 0.605(2) 0.828(3) 0.121(11) Uani 0.517(5) R U 1
H31b H -0.030(2) 0.6788(19) 0.8264(17) 0.092(7) Uani 0.517(5) R U 1
H31c H 0.055(2) 0.555(2) 0.9129(19) 0.098(8) Uani 0.517(5) R U 1
H31d H 0.016(4) 0.627(3) 0.700(3) 0.153(16) Uani 0.483(5) R U 2
H31e H -0.083(2) 0.681(2) 0.766(2) 0.107(8) Uani 0.483(5) R U 2
H31f H 0.079(5) 0.617(3) 0.778(4) 0.136(16) Uani 0.483(5) R U 2
H12 H 1.056(2) 0.099(2) 1.060(2) 0.083(8) Uani 0.459(13) R U 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2011(7) . ?
O2 C2 1.2054(7) . ?
N1 C1 1.4020(7) . ?
N1 C2 1.4080(8) . ?
N1 C9 1.4221(8) . ?
N2 N3 1.3946(7) . ?
N2 C1 1.3948(7) . ?
N2 B1 1.4483(8) . ?
N3 C2 1.3701(8) . ?
N3 C8 1.3876(8) . ?
C3 C4 1.3999(8) . ?
C3 C8 1.4130(8) . ?
C3 B1 1.5538(8) . ?
C4 H4 1.079(8) . ?
C4 C5 1.3891(8) . ?
C5 H5 1.090(8) . ?
C5 C6 1.4023(9) . ?
C6 H6 1.084(7) . ?
C6 C7 1.3877(9) . ?
C7 H7 1.083(8) . ?
C7 C8 1.3908(8) . ?
C9 C10 1.3843(10) . ?
C9 C14 1.3855(10) . ?
C10 H10 1.104(10) . ?
C10 C11 1.3813(11) . ?
C11 H11 1.051(13) . ?
C11 C12 1.316(4) . ?
C11 C12A 1.514(7) . ?
C14 H14 1.089(10) . ?
C14 C13 1.481(5) . ?
C14 C13A 1.350(4) . ?
C15 C16 1.4097(7) . ?
C15 C20 1.4098(8) . ?
C15 B1 1.5696(8) . ?
C16 C17 1.3958(8) . ?
C16 C21 1.4988(8) . ?
C17 H17 1.084(8) . ?
C17 C18 1.3916(9) . ?
C18 H18 1.085(8) . ?
C18 C19 1.3906(8) . ?
C19 H19 1.079(8) . ?
C19 C20 1.3993(7) . ?
C20 C36 1.5014(7) . ?
C21 C22 1.4041(9) . ?
C21 C26 1.4151(8) . ?
C22 C23 1.3974(9) . ?
C22 C27 1.5178(9) . ?
C23 H23 1.063(9) . ?
C23 C24 1.3933(11) . ?
C24 C25 1.3923(13) . ?
C24 C30 1.600(3) . ?
C24 C30A 1.515(2) . ?
C25 H25 1.086(10) . ?
C25 C26 1.3917(10) . ?
C26 C33 1.5210(10) . ?
C27 H27 1.084(8) . ?
C27 C28 1.5256(11) . ?
C27 C29 1.5305(11) . ?
C28 H28a 1.087(10) . ?
C28 H28b 1.085(11) . ?
C28 H28c 1.069(11) . ?
C29 H29a 1.103(12) . ?
C29 H29b 1.124(12) . ?
C29 H29c 1.044(11) . ?
C33 H33 1.088(8) . ?
C33 C34 1.5332(11) . ?
C33 C35 1.5287(10) . ?
C34 H34a 1.069(10) . ?
C34 H34b 1.106(10) . ?
C34 H34c 1.111(12) . ?
C35 H35a 1.079(9) . ?
C35 H35b 1.066(10) . ?
C35 H35c 1.107(11) . ?
C36 C37 1.4196(8) . ?
C36 C41 1.4083(7) . ?
C37 C38 1.3955(8) . ?
C37 C42 1.5262(8) . ?
C38 H38 1.083(8) . ?
C38 C39 1.3961(8) . ?
C39 C40 1.3888(9) . ?
C39 C45 1.5151(9) . ?
C40 H40 1.080(7) . ?
C40 C41 1.3971(8) . ?
C41 C48 1.5172(8) . ?
C42 H42 1.091(7) . ?
C42 C43 1.5334(8) . ?
C42 C44 1.5288(8) . ?
C43 H43a 1.078(9) . ?
C43 H43b 1.086(9) . ?
C43 H43c 1.096(8) . ?
C44 H44a 1.093(9) . ?
C44 H44b 1.092(10) . ?
C44 H44c 1.081(9) . ?
C45 H45 1.083(11) . ?
C45 C46 1.5283(12) . ?
C45 C47 1.5289(14) . ?
C46 H46a 1.118(11) . ?
C46 H46b 1.100(12) . ?
C46 H46c 1.084(10) . ?
C47 H47a 1.057(15) . ?
C47 H47b 1.141(17) . ?
C47 H47c 1.077(12) . ?
C48 H48 1.090(7) . ?
C48 C49 1.5332(9) . ?
C48 C50 1.5332(9) . ?
C49 H49a 1.082(9) . ?
C49 H49b 1.083(9) . ?
C49 H49c 1.087(9) . ?
C50 H50a 1.069(9) . ?
C50 H50b 1.102(9) . ?
C50 H50c 1.100(9) . ?
C12 C13 1.378(6) . ?
C12 H12 1.07(3) . ?
C13 H13 1.13(2) . ?
C30 H30 1.17(2) . ?
C30 C31 1.478(4) . ?
C30 C32A 1.548(4) . ?
C31 H31a 0.89(4) . ?
C31 H31b 1.04(2) . ?
C31 H31c 1.11(3) . ?
C32A H32a 1.07(2) . ?
C32A H32b 0.997(19) . ?
C32A H32c 1.08(2) . ?
C12A H12A 1.105(19) . ?
C12A C13A 1.381(5) . ?
C13A H13A 1.09(2) . ?
C30A H30A 1.11(2) . ?
C30A C31A 1.515(4) . ?
C30A C32 1.558(5) . ?
C31A H31d 1.05(4) . ?
C31A H31e 1.01(3) . ?
C31A H31f 1.21(6) . ?
C32 H32d 1.01(4) . ?
C32 H32e 0.86(3) . ?
C32 H32f 1.04(3) . ?

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
C2 N1 C1 111.50(5) . . ?
C9 N1 C1 123.75(5) . . ?
C9 N1 C2 124.61(5) . . ?
C1 N2 N3 107.70(4) . . ?
B1 N2 N3 111.51(5) . . ?
B1 N2 C1 140.60(5) . . ?
C2 N3 N2 111.41(5) . . ?
C8 N3 N2 109.86(4) . . ?
C8 N3 C2 137.82(5) . . ?
N1 C1 O1 127.71(5) . . ?
N2 C1 O1 127.09(5) . . ?
N2 C1 N1 105.19(5) . . ?
N1 C2 O2 128.40(6) . . ?
N3 C2 O2 127.68(6) . . ?
N3 C2 N1 103.92(5) . . ?
C8 C3 C4 116.86(5) . . ?
B1 C3 C4 135.41(5) . . ?
B1 C3 C8 107.71(5) . . ?
H4 C4 C3 119.1(4) . . ?
C5 C4 C3 120.23(6) . . ?
C5 C4 H4 120.7(4) . . ?
H5 C5 C4 119.1(4) . . ?
C6 C5 C4 120.73(6) . . ?
C6 C5 H5 120.1(4) . . ?
H6 C6 C5 119.9(4) . . ?
C7 C6 C5 121.23(6) . . ?
C7 C6 H6 118.9(4) . . ?
H7 C7 C6 122.0(4) . . ?
C8 C7 C6 116.62(6) . . ?
C8 C7 H7 121.4(4) . . ?
C3 C8 N3 109.28(5) . . ?
C7 C8 N3 126.39(5) . . ?
C7 C8 C3 124.33(5) . . ?
C10 C9 N1 119.32(6) . . ?
C14 C9 N1 119.66(6) . . ?
C14 C9 C10 121.00(7) . . ?
H10 C10 C9 120.0(5) . . ?
C11 C10 C9 119.55(8) . . ?
C11 C10 H10 120.4(5) . . ?
H11 C11 C10 120.2(7) . . ?
C12 C11 C10 122.96(19) . . ?
C12 C11 H11 115.4(7) . . ?
C12A C11 C10 116.4(2) . . ?
C12A C11 H11 122.3(7) . . ?
C12A C11 C12 23.8(2) . . ?
H14 C14 C9 119.4(5) . . ?
C13 C14 C9 113.8(2) . . ?
C13 C14 H14 124.8(6) . . ?
C13A C14 C9 123.0(2) . . ?
C13A C14 H14 117.0(6) . . ?
C13A C14 C13 22.7(2) . . ?
C20 C15 C16 119.34(5) . . ?
B1 C15 C16 119.07(5) . . ?
B1 C15 C20 121.14(5) . . ?
C17 C16 C15 120.02(5) . . ?
C21 C16 C15 118.71(5) . . ?
C21 C16 C17 121.11(5) . . ?
H17 C17 C16 119.4(4) . . ?
C18 C17 C16 120.24(6) . . ?
C18 C17 H17 120.4(4) . . ?
H18 C18 C17 120.4(4) . . ?
C19 C18 C17 119.76(5) . . ?
C19 C18 H18 119.8(4) . . ?
H19 C19 C18 119.9(4) . . ?
C20 C19 C18 121.02(6) . . ?
C20 C19 H19 119.0(4) . . ?
C19 C20 C15 119.12(5) . . ?
C36 C20 C15 121.38(5) . . ?
C36 C20 C19 119.28(5) . . ?
C22 C21 C16 121.46(5) . . ?
C26 C21 C16 118.19(6) . . ?
C26 C21 C22 120.32(6) . . ?
C23 C22 C21 118.85(6) . . ?
C27 C22 C21 120.78(6) . . ?
C27 C22 C23 120.28(6) . . ?
H23 C23 C22 117.2(5) . . ?
C24 C23 C22 121.76(8) . . ?
C24 C23 H23 121.0(5) . . ?
C25 C24 C23 118.35(7) . . ?
C30 C24 C23 114.71(14) . . ?
C30 C24 C25 125.78(12) . . ?
C30A C24 C23 127.81(13) . . ?
C30A C24 C25 112.58(13) . . ?
C30A C24 C30 25.23(9) . . ?
H25 C25 C24 118.1(5) . . ?
C26 C25 C24 122.07(7) . . ?
C26 C25 H25 119.8(5) . . ?
C25 C26 C21 118.59(7) . . ?
C33 C26 C21 121.39(6) . . ?
C33 C26 C25 119.93(6) . . ?
H27 C27 C22 108.4(4) . . ?
C28 C27 C22 113.46(7) . . ?
C28 C27 H27 108.0(4) . . ?
C29 C27 C22 109.70(6) . . ?
C29 C27 H27 106.8(4) . . ?
C29 C27 C28 110.26(8) . . ?
H28a C28 C27 111.1(5) . . ?
H28b C28 C27 111.6(5) . . ?
H28b C28 H28a 106.7(8) . . ?
H28c C28 C27 111.0(6) . . ?
H28c C28 H28a 108.4(8) . . ?
H28c C28 H28b 107.8(8) . . ?
H29a C29 C27 109.9(6) . . ?
H29b C29 C27 110.9(6) . . ?
H29b C29 H29a 108.0(9) . . ?
H29c C29 C27 110.8(6) . . ?
H29c C29 H29a 109.5(8) . . ?
H29c C29 H29b 107.7(9) . . ?
H33 C33 C26 107.6(4) . . ?
C34 C33 C26 109.96(6) . . ?
C34 C33 H33 107.7(5) . . ?
C35 C33 C26 114.87(7) . . ?
C35 C33 H33 107.5(4) . . ?
C35 C33 C34 108.98(6) . . ?
H34a C34 C33 111.2(5) . . ?
H34b C34 C33 109.9(5) . . ?
H34b C34 H34a 106.7(8) . . ?
H34c C34 C33 109.7(6) . . ?
H34c C34 H34a 110.7(8) . . ?
H34c C34 H34b 108.5(8) . . ?
H35a C35 C33 111.5(5) . . ?
H35b C35 C33 112.5(5) . . ?
H35b C35 H35a 106.1(8) . . ?
H35c C35 C33 110.9(6) . . ?
H35c C35 H35a 106.6(8) . . ?
H35c C35 H35b 108.9(8) . . ?
C37 C36 C20 119.00(5) . . ?
C41 C36 C20 121.36(5) . . ?
C41 C36 C37 119.48(5) . . ?
C38 C37 C36 118.78(5) . . ?
C42 C37 C36 121.26(5) . . ?
C42 C37 C38 119.89(5) . . ?
H38 C38 C37 120.5(4) . . ?
C39 C38 C37 122.35(6) . . ?
C39 C38 H38 117.2(4) . . ?
C40 C39 C38 117.88(5) . . ?
C45 C39 C38 120.90(6) . . ?
C45 C39 C40 121.21(6) . . ?
H40 C40 C39 119.2(4) . . ?
C41 C40 C39 122.11(6) . . ?
C41 C40 H40 118.7(4) . . ?
C40 C41 C36 119.39(5) . . ?
C48 C41 C36 122.43(5) . . ?
C48 C41 C40 118.17(5) . . ?
H42 C42 C37 107.6(4) . . ?
C43 C42 C37 111.33(5) . . ?
C43 C42 H42 106.6(4) . . ?
C44 C42 C37 114.16(5) . . ?
C44 C42 H42 107.6(4) . . ?
C44 C42 C43 109.16(5) . . ?
H43a C43 C42 110.6(5) . . ?
H43b C43 C42 112.2(4) . . ?
H43b C43 H43a 108.0(7) . . ?
H43c C43 C42 110.4(4) . . ?
H43c C43 H43a 107.4(7) . . ?
H43c C43 H43b 108.2(6) . . ?
H44a C44 C42 112.6(4) . . ?
H44b C44 C42 111.8(5) . . ?
H44b C44 H44a 108.4(7) . . ?
H44c C44 C42 108.7(5) . . ?
H44c C44 H44a 108.1(6) . . ?
H44c C44 H44b 106.9(7) . . ?
H45 C45 C39 108.0(5) . . ?
C46 C45 C39 111.08(6) . . ?
C46 C45 H45 106.7(6) . . ?
C47 C45 C39 112.16(7) . . ?
C47 C45 H45 109.1(6) . . ?
C47 C45 C46 109.63(7) . . ?
H46a C46 C45 108.5(5) . . ?
H46b C46 C45 111.3(6) . . ?
H46b C46 H46a 109.6(8) . . ?
H46c C46 C45 108.8(6) . . ?
H46c C46 H46a 108.3(8) . . ?
H46c C46 H46b 110.2(8) . . ?
H47a C47 C45 109.4(8) . . ?
H47b C47 C45 106.6(8) . . ?
H47b C47 H47a 115.5(12) . . ?
H47c C47 C45 109.6(6) . . ?
H47c C47 H47a 106.2(9) . . ?
H47c C47 H47b 109.4(10) . . ?
H48 C48 C41 108.2(4) . . ?
C49 C48 C41 110.65(5) . . ?
C49 C48 H48 108.7(4) . . ?
C50 C48 C41 111.25(5) . . ?
C50 C48 H48 107.6(4) . . ?
C50 C48 C49 110.35(6) . . ?
H49a C49 C48 112.1(5) . . ?
H49b C49 C48 111.1(5) . . ?
H49b C49 H49a 106.3(7) . . ?
H49c C49 C48 111.5(5) . . ?
H49c C49 H49a 107.3(6) . . ?
H49c C49 H49b 108.4(7) . . ?
H50a C50 C48 111.6(5) . . ?
H50b C50 C48 111.9(4) . . ?
H50b C50 H50a 106.5(7) . . ?
H50c C50 C48 110.6(5) . . ?
H50c C50 H50a 108.6(7) . . ?
H50c C50 H50b 107.6(7) . . ?
C3 B1 N2 101.64(5) . . ?
C15 B1 N2 118.48(5) . . ?
C15 B1 C3 139.88(5) . . ?
C13 C12 C11 117.1(4) . . ?
H12 C12 C11 118.5(14) . . ?
H12 C12 C13 124.4(14) . . ?
C12 C13 C14 122.7(4) . . ?
H13 C13 C14 115.5(12) . . ?
H13 C13 C12 121.5(12) . . ?
H30 C30 C24 101.5(13) . . ?
C31 C30 C24 121.5(2) . . ?
C31 C30 H30 112.8(15) . . ?
C32A C30 C24 102.4(2) . . ?
C32A C30 H30 105.0(14) . . ?
C32A C30 C31 111.8(2) . . ?
H31a C31 C30 125(2) . . ?
H31b C31 C30 108.6(14) . . ?
H31b C31 H31a 114(2) . . ?
H31c C31 C30 104.9(12) . . ?
H31c C31 H31a 92(2) . . ?
H31c C31 H31b 110.3(18) . . ?
H32a C32A C30 110.3(13) . . ?
H32b C32A C30 61(4) . . ?
H32b C32A H32a 152(3) . . ?
H32c C32A C30 106.2(13) . . ?
H32c C32A H32a 111.2(17) . . ?
H32c C32A H32b 97(3) . . ?
H12A C12A C11 116.8(11) . . ?
C13A C12A C11 120.6(3) . . ?
C13A C12A H12A 121.8(11) . . ?
C12A C13A C14 117.6(3) . . ?
H13A C13A C14 123.4(12) . . ?
H13A C13A C12A 119.0(11) . . ?
H30A C30A C24 114.3(11) . . ?
C31A C30A C24 101.6(2) . . ?
C31A C30A H30A 110.3(12) . . ?
C32 C30A C24 114.3(2) . . ?
C32 C30A H30A 102.7(13) . . ?
C32 C30A C31A 114.0(3) . . ?
H31d C31A C30A 112(2) . . ?
H31e C31A C30A 111.1(16) . . ?
H31e C31A H31d 111(3) . . ?
H31f C31A C30A 129(2) . . ?
H31f C31A H31d 73(3) . . ?
H31f C31A H31e 114(3) . . ?
H32d C32 C30A 112(2) . . ?
H32e C32 C30A 115.6(19) . . ?
H32e C32 H32d 103(3) . . ?
H32f C32 C30A 107.7(18) . . ?
H32f C32 H32d 106(3) . . ?
H32f C32 H32e 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 N1 C2 -179.24(7) . . . . ?
O1 C1 N1 C9 4.76(8) . . . . ?
O1 C1 N2 N3 176.39(7) . . . . ?
O1 C1 N2 B1 -9.38(10) . . . . ?
O2 C2 N1 C1 -178.01(7) . . . . ?
O2 C2 N1 C9 -2.05(9) . . . . ?
O2 C2 N3 N2 175.61(7) . . . . ?
O2 C2 N3 C8 8.16(10) . . . . ?
N1 C1 N2 N3 -3.69(5) . . . . ?
N1 C1 N2 B1 170.54(5) . . . . ?
N1 C2 N3 N2 -4.75(6) . . . . ?
N1 C2 N3 C8 -172.20(5) . . . . ?
N1 C9 C10 C11 -177.99(9) . . . . ?
N1 C9 C14 C13 165.8(4) . . . . ?
N1 C9 C14 C13A -170.5(3) . . . . ?
N2 N3 C8 C3 -0.05(6) . . . . ?
N2 N3 C8 C7 179.75(5) . . . . ?
N2 B1 C3 C4 178.88(5) . . . . ?
N2 B1 C3 C8 0.62(5) . . . . ?
N2 B1 C15 C16 91.74(6) . . . . ?
N2 B1 C15 C20 -80.59(6) . . . . ?
N3 C8 C3 C4 -179.00(5) . . . . ?
N3 C8 C3 B1 -0.37(6) . . . . ?
N3 C8 C7 C6 178.93(7) . . . . ?
C3 C4 C5 C6 -0.73(7) . . . . ?
C3 C8 C7 C6 -1.30(7) . . . . ?
C3 B1 C15 C16 -88.13(8) . . . . ?
C3 B1 C15 C20 99.54(8) . . . . ?
C4 C5 C6 C7 0.62(8) . . . . ?
C5 C6 C7 C8 0.37(7) . . . . ?
C9 C10 C11 C12 15.0(5) . . . . ?
C9 C10 C11 C12A -11.3(3) . . . . ?
C9 C14 C13 C12 12.2(4) . . . . ?
C9 C14 C13A C12A -9.6(3) . . . . ?
C10 C11 C12 C13 -15.2(5) . . . . ?
C10 C11 C12A C13A 12.8(3) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C11 C12A C13A C14 -2.4(6) . . . . ?
C15 C16 C17 C18 -2.01(7) . . . . ?
C15 C16 C21 C22 -90.43(6) . . . . ?
C15 C16 C21 C26 87.59(6) . . . . ?
C15 C20 C19 C18 1.69(6) . . . . ?
C15 C20 C36 C37 -72.97(6) . . . . ?
C15 C20 C36 C41 111.54(5) . . . . ?
C16 C17 C18 C19 -3.55(7) . . . . ?
C16 C21 C22 C23 175.51(6) . . . . ?
C16 C21 C22 C27 -7.82(7) . . . . ?
C16 C21 C26 C25 -175.58(6) . . . . ?
C16 C21 C26 C33 7.86(6) . . . . ?
C17 C18 C19 C20 3.71(7) . . . . ?
C18 C19 C20 C36 -172.98(6) . . . . ?
C19 C20 C36 C37 101.58(5) . . . . ?
C19 C20 C36 C41 -73.91(6) . . . . ?
C20 C36 C37 C38 -175.63(5) . . . . ?
C20 C36 C37 C42 1.24(6) . . . . ?
C20 C36 C41 C40 175.62(5) . . . . ?
C20 C36 C41 C48 -3.89(6) . . . . ?
C21 C22 C23 C24 0.43(8) . . . . ?
C21 C22 C27 C28 141.19(7) . . . . ?
C21 C22 C27 C29 -95.01(8) . . . . ?
C21 C26 C25 C24 -0.43(8) . . . . ?
C21 C26 C33 C34 94.67(7) . . . . ?
C21 C26 C33 C35 -141.98(7) . . . . ?
C22 C23 C24 C25 1.57(9) . . . . ?
C22 C23 C24 C30 -166.86(15) . . . . ?
C22 C23 C24 C30A 167.7(2) . . . . ?
C23 C24 C25 C26 -1.57(11) . . . . ?
C23 C24 C30 C31 22.14(17) . . . . ?
C23 C24 C30 C32A -103.4(2) . . . . ?
C23 C24 C30A C31A 79.8(2) . . . . ?
C23 C24 C30A C32 -43.5(2) . . . . ?
C24 C25 C26 C33 176.19(8) . . . . ?
C25 C26 C33 C34 -81.85(8) . . . . ?
C25 C26 C33 C35 41.50(8) . . . . ?
C36 C37 C38 C39 -0.00(6) . . . . ?
C36 C37 C42 C43 -75.92(6) . . . . ?
C36 C37 C42 C44 159.94(6) . . . . ?
C36 C41 C40 C39 -0.20(7) . . . . ?
C36 C41 C48 C49 111.34(6) . . . . ?
C36 C41 C48 C50 -125.62(6) . . . . ?
C37 C38 C39 C40 -0.03(7) . . . . ?
C37 C38 C39 C45 178.95(6) . . . . ?
C38 C39 C40 C41 0.14(7) . . . . ?
C38 C39 C45 C46 -112.36(7) . . . . ?
C38 C39 C45 C47 124.56(9) . . . . ?
C39 C40 C41 C48 179.33(6) . . . . ?
C40 C41 C48 C49 -68.17(6) . . . . ?
C40 C41 C48 C50 54.87(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 251.0 47.9 '1 Toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.712
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C32A H32b 1 0.9800 0.0200 -0.0167

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
H4 0.0060
H5 0.0060
H6 0.0060
H7 0.0060
H10 0.0060
H11 0.0060
H14 0.0060
H17 0.0060
H18 0.0060
H19 0.0060
H23 0.0060
H25 0.0060
H27 0.0060
H28a 0.0060
H28b 0.0060
H28c 0.0060
H29a 0.0060
H29b 0.0060
H29c 0.0060
H33 0.0060
H34a 0.0060
H34b 0.0060
H34c 0.0060
H35a 0.0060
H35b 0.0060
H35c 0.0060
H38 0.0060
H40 0.0060
H42 0.0060
H43a 0.0060
H43b 0.0060
H43c 0.0060
H44a 0.0060
H44b 0.0060
H44c 0.0060
H45 0.0060
H46a 0.0060
H46b 0.0060
H46c 0.0060
H47a 0.0060
H47b 0.0060
H47c 0.0060
H48 0.0060
H49a 0.0060
H49b 0.0060
H49c 0.0060
H50a 0.0060
H50b 0.0060
H50c 0.0060
C12 0.0050
C13 0.0050
H13 0.0060
H30 0.0060
H32a 0.0060
H32b 0.0060
H32c 0.0060
C12A 0.0050
H12A 0.0060
C13A 0.0050
H13A 0.0060
H30A 0.0060
H32d 0.0060
H32e 0.0060
H32f 0.0060
H31a 0.0060
H31b 0.0060
H31c 0.0060
H31d 0.0060
H31e 0.0060
H31f 0.0060
H12 0.0060
####################################################################### 
# 
# 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_ms199
_database_code_depnum_ccdc_archive 'CCDC 2312526'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT089_ms199               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.54 Note  
RESPONSE: This seems to be a bug in Checkcif, the ratio is 10.9
;
_vrf_PLAT220_ms199               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: Disordered Isopropylgroup
;
# end Validation Reply Form
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H61 B N6'
_chemical_formula_sum            'C54 H61 B N6'
_chemical_formula_weight         804.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H61 B N6'
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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.08430(10)
_cell_length_b                   33.8144(2)
_cell_length_c                   25.41950(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.8470(10)
_cell_angle_gamma                90
_cell_volume                     9505.99(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28651
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      78.8540
_cell_measurement_theta_min      2.5900
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 4 1 0.0563
-1 -7 16 0.0943
7 -5 2 0.0559
-1 -20 -7 0.0130
1 20 7 0.0130
-6 -8 -7 0.0583
0 -11 -14 0.0688
1 2 -16 0.1024
6 -2 -8 0.0886
2 14 -12 0.1025
7 5 3 0.0453
-5 -14 1 0.0595
3 -16 9 0.0847
-7 8 -2 0.0665
1 20 5 0.0173

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0835 3.8158 0.8829 -0.2779 -0.0543 0.9591
-1.4921 -6.6885 15.5320 -0.9729 -0.1792 -0.1460
6.8140 -5.2800 2.4472 0.0709 0.0162 -0.9974
-0.9199 -19.5875 -6.9902 -0.0778 0.9969 0.0090
0.9199 19.5875 6.9902 0.0778 -0.9969 -0.0090
-5.6933 -8.1095 -7.1476 -0.0516 0.6327 0.7727
0.1463 -10.5493 -14.4567 0.5201 0.8480 0.1018
1.1673 2.3820 -16.3248 0.9133 0.3781 0.1514
6.4983 -1.5833 -7.9530 0.6495 0.1896 -0.7363
1.6319 14.4116 -12.0932 0.9598 -0.2306 0.1601
6.7679 4.6074 3.3458 0.2192 -0.3990 -0.8904
-5.4881 -14.1857 0.5186 -0.5455 0.6371 0.5445
3.1034 -15.5199 8.7529 -0.6082 0.2930 -0.7377
-6.5757 7.9507 -1.9965 -0.0302 -0.1389 0.9898
1.0672 20.4189 5.3696 0.1816 -0.9833 0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            135487
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -7.00   0.50    5.00    --  -49.70 105.00 166.00  144
  2  ω     19.00  82.00   0.50    5.00    --   49.70-105.00  66.00  126
  3  ω   -153.00-127.00   0.50   20.00    --  -90.00-105.00  66.00   52
  4  ω    -61.00 -22.00   0.50   20.00    --  -90.00 105.00 166.00   78
  5  ω     64.00  93.00   0.50   20.00    --  109.74-105.00  66.00   58
  6  ω    105.00 165.00   0.50   20.00    --  109.74 105.00 166.00  120
  7  ω   -114.00 -75.00   0.50    5.00    --  -49.70-125.00 120.00   78
  8  ω   -120.00 -93.00   0.50    5.00    --  -49.70 -57.00   0.00   54
  9  ω   -118.00 -73.00   0.50    5.00    --  -49.70-125.00-120.00   90
 10  ω   -118.00 -93.00   0.50    5.00    --  -49.70-125.00 -90.00   50
 11  ω    -86.00 -60.00   0.50    5.00    --  -49.70 -57.00   0.00   52
 12  ω   -108.00 -78.00   0.50    5.00    --  -49.70-125.00 150.00   60
 13  ω    -20.00  26.00   0.50    5.00    --   49.70 -19.00 150.00   92
 14  ω    -19.00   9.00   0.50    5.00    --   49.70 -57.00  90.00   56
 15  ω     13.00  56.00   0.50    5.00    --   49.70 -57.00  90.00   86
 16  ω    -20.00  35.00   0.50    5.00    --   49.70 -37.00   0.00  110
 17  ω    -64.00 -23.00   0.50   20.00    --  -90.00  57.00 150.00   82
 18  ω   -156.00-104.00   0.50   20.00    --  -90.00 -37.00 -30.00  104
 19  ω   -128.00 -92.00   0.50   20.00    --  -90.00   0.00  90.00   72
 20  ω   -161.00-106.00   0.50   20.00    --  -90.00 -37.00-180.00  110
 21  ω    -65.00 -23.00   0.50   20.00    --  -90.00  57.00 120.00   84
 22  ω    -63.00 -18.00   0.50   20.00    --  -90.00  57.00-180.00   90
 23  ω   -120.00 -94.00   0.50   20.00    --  -90.00-105.00  66.00   52
 24  ω   -138.00 -84.00   0.50   20.00    --  -90.00   0.00  30.00  108
 25  ω   -137.00 -87.00   0.50   20.00    --  -90.00   0.00-120.00  100
 26  ω     74.00 106.00   0.50   20.00    --  109.74 -99.00 120.00   64
 27  ω     55.00 109.00   0.50   20.00    --  109.74-125.00 150.00  108
 28  ω     62.00 104.00   0.50   20.00    --  109.74 -99.00 -60.00   84
 29  ω     39.00  65.00   0.50   20.00    --  109.74 -57.00-120.00   52
 30  ω    104.00 172.00   0.50   20.00    --  109.74  37.00-120.00  136
 31  ω     42.00 108.00   0.50   20.00    --  109.74-125.00 -90.00  132
 32  ω     54.00  90.00   0.50   20.00    --  109.74-125.00  60.00   72
 33  ω     44.00 104.00   0.50   20.00    --  109.74 -99.00-180.00  120
 34  ω     40.00  65.00   0.50   20.00    --  109.74 -57.00  30.00   50
 35  ω     62.00 106.00   0.50   20.00    --  109.74 -99.00   0.00   88
 36  ω    105.00 143.00   0.50   20.00    --  109.74  19.00 -30.00   76
 37  ω     39.00  64.00   0.50   20.00    --  109.74 -57.00 -60.00   50
 38  ω    105.00 169.00   0.50   20.00    --  109.74  37.00-180.00  128
 39  ω     46.00  95.00   0.50   20.00    --  109.74 -99.00 -30.00   98
 40  ω     40.00  65.00   0.50   20.00    --  109.74 -57.00  60.00   50
 41  ω     49.00  85.00   0.50   20.00    --  109.74-125.00 -30.00   72
 42  ω     39.00  64.00   0.50   20.00    --  109.74 -57.00 -30.00   50
 43  ω    147.00 176.00   0.50   20.00    --  109.74  19.00 -30.00   58
 44  ω     63.00  89.00   0.50   20.00    --  109.74 -99.00-150.00   52
 45  ω     39.00  66.00   0.50   20.00    --  109.74 -57.00 -90.00   54
 46  ω    -56.00 -30.00   0.50    5.00    --  -49.70 -77.00   0.00   52
 47  ω    -64.00 -38.00   0.50    5.00    --  -49.70 -57.00 -90.00   52
 48  ω    -84.00 -31.00   0.50    5.00    --  -49.70 -77.00-120.00  106
 49  ω    -66.00 -30.00   0.50    5.00    --  -49.70 -77.00  60.00   72
 50  ω    -70.00 -44.00   0.50    5.00    --  -49.70 -37.00-180.00   52
 51  ω    -55.00 -30.00   0.50    5.00    --  -49.70 -77.00-150.00   50
 52  ω    -56.00 -30.00   0.50    5.00    --  -49.70 -77.00 -30.00   52
 53  ω    -56.00 -30.00   0.50    5.00    --  -49.70 -77.00  90.00   52
 54  ω    -85.00 -49.00   0.50    5.00    --  -49.70 -37.00   0.00   72
 55  ω    -81.00 -44.00   0.50    5.00    --  -49.70 -37.00 150.00   74
 56  ω    -60.00 -30.00   0.50    5.00    --  -49.70 -77.00 120.00   60
 57  ω    -65.00 -30.00   0.50    5.00    --  -49.70 -77.00-180.00   70
 58  ω    -79.00 -44.00   0.50    5.00    --  -49.70 -37.00  90.00   70
 59  ω    -87.00 -51.00   0.50    5.00    --  -49.70 -37.00  60.00   72
 60  ω    -70.00 -44.00   0.50    5.00    --  -49.70 -37.00 -60.00   52
 61  ω    -80.00 -44.00   0.50    5.00    --  -49.70 -37.00 -90.00   72
 62  ω    -57.00 -31.00   0.50    5.00    --  -49.70 -77.00  30.00   52
 63  ω    -59.00 -30.00   0.50    5.00    --  -49.70 -77.00 -60.00   58
 64  ω    -63.00 -31.00   0.50    5.00    --  -49.70 -77.00 150.00   64
 65  ω    -58.00 -30.00   0.50    5.00    --  -49.70 -77.00 -90.00   56
 66  ω   -103.00 -73.00   0.50   20.00    --  -90.00 -70.00  44.63   60
 67  ω   -160.00-133.00   0.50   20.00    --  -90.00 -70.00  44.63   54
 68  ω   -144.00-111.00   0.50   20.00    --  -90.00 -62.00 123.79   66
 69  ω   -102.00 -73.00   0.50   20.00    --  -90.00 -70.00-148.52   58
 70  ω    -66.00 -41.00   0.50   20.00    --  -90.00  57.00  30.00   50
 71  ω    -97.00 -71.00   0.50   20.00    --  -90.00 -76.00 -17.61   52
 72  ω   -160.00-116.00   0.50   20.00    --  -90.00 -77.00 150.00   88
 73  ω   -112.00 -77.00   0.50   20.00    --  -90.00 -60.00 -35.12   70
 74  ω    -98.00 -71.00   0.50   20.00    --  -90.00 -77.00  30.00   54
 75  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 -46.87   52
 76  ω    -95.00 -70.00   0.50   20.00    --  -90.00 -77.00 160.82   50
 77  ω   -116.00 -75.00   0.50   20.00    --  -90.00 -65.00 114.18   82
 78  ω    -98.00 -71.00   0.50   20.00    --  -90.00 -75.00 -83.25   54
 79  ω   -136.00-110.00   0.50   20.00    --  -90.00 -75.00 -83.25   52
 80  ω   -148.00-103.00   0.50   20.00    --  -90.00 -74.00 -46.87   90
 81  ω   -156.00 -72.00   0.50   20.00    --  -90.00 -74.00 102.97  168
 82  ω    -96.00 -71.00   0.50   20.00    --  -90.00 -75.00 174.97   50
 83  ω   -104.00 -70.00   0.50   20.00    --  -90.00 -77.00   5.86   68
 84  ω   -152.00-125.00   0.50   20.00    --  -90.00 -77.00 160.82   54
 85  ω   -158.00-132.00   0.50   20.00    --  -90.00 -65.00 114.18   52
 86  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00 -60.00   52
 87  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -76.00 166.26   52
 88  ω   -105.00 -70.00   0.50   20.00    --  -90.00 -77.00 -90.00   70
 89  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00  60.00   52
 90  ω   -123.00 -73.00   0.50   20.00    --  -90.00 -70.00-113.80  100
 91  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00-120.00   52
 92  ω   -147.00-120.00   0.50   20.00    --  -90.00 -77.00 -60.00   54
 93  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00 120.00   52
 94  ω   -100.00 -74.00   0.50   20.00    --  -90.00 -69.00-143.53   52
 95  ω    -95.00 -70.00   0.50   20.00    --  -90.00 -77.00 150.00   50
 96  ω   -104.00 -71.00   0.50   20.00    --  -90.00 -77.00-150.00   66
 97  ω   -159.00-123.00   0.50   20.00    --  -90.00 -77.00-150.00   72
 98  ω   -141.00-115.00   0.50   20.00    --  -90.00 -69.00-143.53   52
 99  ω   -155.00 -70.00   0.50   20.00    --  -90.00 -77.00  70.91  170
100  ω    -98.00 -71.00   0.50   20.00    --  -90.00 -75.00  43.79   54
101  ω    -95.00 -70.00   0.50   20.00    --  -90.00 -77.00 -30.00   50
102  ω   -152.00 -70.00   0.50   20.00    --  -90.00 -77.00  90.00  164
103  ω   -161.00-135.00   0.50   20.00    --  -90.00 -75.00  43.79   52
104  ω   -102.00 -76.00   0.50   20.00    --  -90.00 -62.00 123.79   52
105  ω   -110.00 -77.00   0.50   20.00    --  -90.00 -59.00 172.36   66
106  ω   -138.00 -77.00   0.50   20.00    --  -90.00 -60.00  -2.55  122
107  ω     40.00  65.00   0.50   20.00    --  109.74 -57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0436395000
_diffrn_orient_matrix_UB_12      0.0197467000
_diffrn_orient_matrix_UB_13      -0.0499443000
_diffrn_orient_matrix_UB_21      -0.0172806000
_diffrn_orient_matrix_UB_22      -0.0393305000
_diffrn_orient_matrix_UB_23      -0.0301339000
_diffrn_orient_matrix_UB_31      -0.1311806000
_diffrn_orient_matrix_UB_32      0.0117487000
_diffrn_orient_matrix_UB_33      -0.0169412000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                16757
_reflns_number_total             17102
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1573
_refine_ls_number_reflns         17102
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.023
_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)+(0.0575P)²+3.2196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.1(3)
 -0.1(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C109 \\sim C105: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(H103)=Sof(C109)=Sof(H10Q)=Sof(H10R)=Sof(H10S)=1-FVAR(1)
 Sof(H10G)=Sof(C105)=Sof(H10T)=Sof(H10U)=Sof(H10V)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C103(H10G), C103(H103)
5.b Idealised Me refined as rotating group:
 C104(H10H,H10I,H10J), C109(H10Q,H10R,H10S), C105(H10T,H10U,H10V)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.7421(2) 0.12150(7) 0.32363(11) 0.0536(6) Uani 1 1 d . . . . .
N2 N 0.47732(17) 0.23256(5) 0.38501(7) 0.0250(4) Uani 1 1 d . . . . .
N3 N 0.43615(16) 0.26131(5) 0.41667(7) 0.0229(3) Uani 1 1 d . . . . .
N4 N 0.66933(17) 0.24657(6) 0.42727(8) 0.0305(4) Uani 1 1 d . . . . .
N5 N 0.63061(17) 0.27229(6) 0.45760(8) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.4558(2) 0.17155(7) 0.57853(10) 0.0496(6) Uani 1 1 d . . . . .
C1 C 0.6305(3) 0.13434(9) 0.30980(13) 0.0487(7) Uani 1 1 d . . . . .
H1 H 0.584(3) 0.1206(11) 0.2810(15) 0.061(10) Uiso 1 1 d . . . . .
C2 C 0.5770(2) 0.16688(8) 0.33177(10) 0.0377(5) Uani 1 1 d . . . . .
H2 H 0.493(3) 0.1757(9) 0.3193(12) 0.040(7) Uiso 1 1 d . . . . .
C3 C 0.6422(2) 0.18813(6) 0.37053(9) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.7608(2) 0.17633(8) 0.38410(11) 0.0373(5) Uani 1 1 d . . . . .
H4 H 0.811(3) 0.1919(9) 0.4102(12) 0.042(8) Uiso 1 1 d . . . . .
C5 C 0.8046(3) 0.14276(9) 0.35985(12) 0.0445(6) Uani 1 1 d . . . . .
H5 H 0.886(3) 0.1333(9) 0.3711(12) 0.042(8) Uiso 1 1 d . . . . .
C6 C 0.5879(2) 0.22137(6) 0.39791(9) 0.0269(4) Uani 1 1 d . . . . .
C7 C 0.5007(2) 0.26704(6) 0.46817(8) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.4876(2) 0.23218(6) 0.50545(9) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.3782(2) 0.21271(7) 0.50684(10) 0.0374(5) Uani 1 1 d . . . . .
H9 H 0.309(3) 0.2189(9) 0.4814(13) 0.044(8) Uiso 1 1 d . . . . .
C10 C 0.3680(3) 0.18289(9) 0.54311(12) 0.0479(7) Uani 1 1 d . . . . .
H10 H 0.289(3) 0.1703(10) 0.5458(13) 0.052(9) Uiso 1 1 d . . . . .
C11 C 0.5599(3) 0.19110(8) 0.57708(12) 0.0472(7) Uani 1 1 d . . . . .
H11 H 0.627(4) 0.1837(11) 0.6043(16) 0.069(11) Uiso 1 1 d . . . . .
C12 C 0.5803(3) 0.22102(8) 0.54185(10) 0.0388(5) Uani 1 1 d . . . . .
H12 H 0.665(3) 0.2330(10) 0.5395(14) 0.056(9) Uiso 1 1 d . . . . .
C13 C 0.4430(2) 0.30380(6) 0.48835(8) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.4731(2) 0.32241(6) 0.53571(9) 0.0296(5) Uani 1 1 d . . . . .
H14 H 0.541(3) 0.3131(8) 0.5608(11) 0.030(6) Uiso 1 1 d . . . . .
C15 C 0.4100(2) 0.35646(7) 0.54795(9) 0.0341(5) Uani 1 1 d . . . . .
H15 H 0.436(3) 0.3707(8) 0.5815(11) 0.033(7) Uiso 1 1 d . . . . .
C16 C 0.3167(2) 0.37050(7) 0.51384(10) 0.0335(5) Uani 1 1 d . . . . .
H16 H 0.270(3) 0.3954(10) 0.5248(12) 0.045(8) Uiso 1 1 d . . . . .
C17 C 0.2861(2) 0.35120(6) 0.46650(9) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.219(3) 0.3613(9) 0.4421(12) 0.040(7) Uiso 1 1 d . . . . .
C18 C 0.34945(19) 0.31763(6) 0.45272(8) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.25595(19) 0.28858(6) 0.35235(8) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.1576(2) 0.26172(6) 0.34821(8) 0.0268(4) Uani 1 1 d . . . . .
C21 C 0.0857(3) 0.25980(8) 0.30118(11) 0.0429(6) Uani 1 1 d . . . . .
H21 H 0.017(3) 0.2403(10) 0.3014(13) 0.052(9) Uiso 1 1 d . . . . .
C22 C 0.1079(3) 0.28374(9) 0.25887(11) 0.0538(8) Uani 1 1 d . . . . .
H22 H 0.054(3) 0.2821(10) 0.2285(14) 0.051(9) Uiso 1 1 d . . . . .
C23 C 0.2016(3) 0.31082(8) 0.26309(10) 0.0431(6) Uani 1 1 d . . . . .
H23 H 0.214(3) 0.3291(10) 0.2380(13) 0.045(8) Uiso 1 1 d . . . . .
C24 C 0.2745(2) 0.31403(6) 0.30958(9) 0.0294(5) Uani 1 1 d . . . . .
C25 C 0.12297(19) 0.23716(6) 0.39419(8) 0.0237(4) Uani 1 1 d . . . . .
C26 C 0.0585(2) 0.25503(6) 0.43401(9) 0.0293(5) Uani 1 1 d . . . . .
C27 C 0.0239(2) 0.23186(7) 0.47587(9) 0.0324(5) Uani 1 1 d . . . . .
H27 H -0.018(3) 0.2434(9) 0.5016(12) 0.040(8) Uiso 1 1 d . . . . .
C28 C 0.0484(2) 0.19184(7) 0.47954(8) 0.0294(5) Uani 1 1 d . . . . .
C29 C 0.1078(2) 0.17452(6) 0.43910(8) 0.0266(4) Uani 1 1 d . . . . .
H29 H 0.121(3) 0.1453(9) 0.4429(11) 0.032(7) Uiso 1 1 d . . . . .
C30 C 0.14658(19) 0.19634(6) 0.39680(8) 0.0230(4) Uani 1 1 d . . . . .
C31 C 0.0223(2) 0.29839(7) 0.43036(13) 0.0419(6) Uani 1 1 d . . . . .
H31 H 0.090(3) 0.3122(10) 0.4180(13) 0.047(8) Uiso 1 1 d . . . . .
C32 C -0.0901(3) 0.30406(9) 0.39259(17) 0.0572(8) Uani 1 1 d . . . . .
H32A H -0.163(3) 0.2919(10) 0.4045(14) 0.054(9) Uiso 1 1 d . . . . .
H32B H -0.075(3) 0.2940(11) 0.3545(15) 0.062(10) Uiso 1 1 d . . . . .
H32C H -0.109(3) 0.3355(12) 0.3893(15) 0.067(11) Uiso 1 1 d . . . . .
C33 C 0.0023(4) 0.31690(9) 0.48354(17) 0.0620(10) Uani 1 1 d . . . . .
H33A H 0.074(3) 0.3128(9) 0.5099(12) 0.038(8) Uiso 1 1 d . . . . .
H33B H -0.070(3) 0.3058(9) 0.5016(12) 0.043(8) Uiso 1 1 d . . . . .
H33C H -0.012(3) 0.3460(11) 0.4796(14) 0.055(9) Uiso 1 1 d . . . . .
C34 C 0.0109(2) 0.16634(9) 0.52540(9) 0.0395(6) Uani 1 1 d . . . . .
H34 H 0.074(3) 0.1443(8) 0.5289(11) 0.034(7) Uiso 1 1 d . . . . .
C35 C 0.0135(5) 0.18804(13) 0.57749(12) 0.0702(11) Uani 1 1 d . . . . .
H35A H -0.055(3) 0.2069(10) 0.5748(12) 0.042(8) Uiso 1 1 d . . . . .
H35B H -0.011(4) 0.1681(11) 0.6048(16) 0.066(10) Uiso 1 1 d . . . . .
H35C H 0.098(5) 0.2031(15) 0.585(2) 0.093(15) Uiso 1 1 d . . . . .
C36 C -0.1111(3) 0.14686(13) 0.51306(15) 0.0649(10) Uani 1 1 d . . . . .
H36A H -0.175(4) 0.1727(12) 0.5076(16) 0.071(11) Uiso 1 1 d . . . . .
H36B H -0.131(5) 0.1276(15) 0.540(2) 0.104(16) Uiso 1 1 d . . . . .
H36C H -0.109(4) 0.1315(14) 0.478(2) 0.093(15) Uiso 1 1 d . . . . .
C37 C 0.2088(2) 0.17477(6) 0.35327(8) 0.0282(4) Uani 1 1 d . . . . .
H37 H 0.253(3) 0.1942(8) 0.3355(11) 0.032(7) Uiso 1 1 d . . . . .
C38 C 0.3005(3) 0.14412(8) 0.37512(12) 0.0407(6) Uani 1 1 d . . . . .
H38A H 0.262(3) 0.1227(11) 0.3934(14) 0.058(10) Uiso 1 1 d . . . . .
H38B H 0.363(3) 0.1538(9) 0.4031(13) 0.044(8) Uiso 1 1 d . . . . .
H38C H 0.342(3) 0.1306(10) 0.3426(14) 0.059(10) Uiso 1 1 d . . . . .
C39 C 0.1154(3) 0.15436(9) 0.31628(11) 0.0433(6) Uani 1 1 d . . . . .
H39A H 0.155(3) 0.1427(11) 0.2844(15) 0.061(10) Uiso 1 1 d . . . . .
H39B H 0.078(3) 0.1308(9) 0.3372(12) 0.043(8) Uiso 1 1 d . . . . .
H39C H 0.050(3) 0.1715(9) 0.3036(12) 0.039(7) Uiso 1 1 d . . . . .
C40 C 0.3724(2) 0.34514(6) 0.31261(8) 0.0286(4) Uani 1 1 d . . . . .
C41 C 0.3440(2) 0.38452(7) 0.32543(8) 0.0304(5) Uani 1 1 d . . . . .
C42 C 0.4346(2) 0.41320(7) 0.32644(9) 0.0355(5) Uani 1 1 d . . . . .
H42 H 0.411(3) 0.4421(10) 0.3338(14) 0.054(9) Uiso 1 1 d . . . . .
C43 C 0.5528(2) 0.40408(8) 0.31595(10) 0.0403(6) Uani 1 1 d . . . . .
C44 C 0.5785(2) 0.36534(8) 0.30177(10) 0.0399(6) Uani 1 1 d . . . . .
H44 H 0.654(3) 0.3576(9) 0.2924(13) 0.046(8) Uiso 1 1 d . . . . .
C45 C 0.4903(2) 0.33554(8) 0.29947(9) 0.0346(5) Uani 1 1 d . . . . .
C46 C 0.2160(2) 0.39719(7) 0.33599(10) 0.0356(5) Uani 1 1 d . . . . .
H46 H 0.173(3) 0.3744(9) 0.3466(12) 0.036(7) Uiso 1 1 d . . . . .
C47 C 0.1472(3) 0.41169(11) 0.28493(12) 0.0524(7) Uani 1 1 d . . . . .
H47A H 0.190(3) 0.4349(10) 0.2691(13) 0.043(8) Uiso 1 1 d . . . . .
H47B H 0.068(4) 0.4186(11) 0.2935(16) 0.066(11) Uiso 1 1 d . . . . .
H47C H 0.137(3) 0.3887(10) 0.2596(14) 0.046(8) Uiso 1 1 d . . . . .
C48 C 0.2099(3) 0.42980(8) 0.37793(12) 0.0439(6) Uani 1 1 d . . . . .
H48A H 0.231(3) 0.4558(9) 0.3655(12) 0.037(7) Uiso 1 1 d . . . . .
H48B H 0.260(3) 0.4243(11) 0.4075(16) 0.058(10) Uiso 1 1 d . . . . .
H48C H 0.123(4) 0.4334(10) 0.3881(15) 0.060(10) Uiso 1 1 d . . . . .
C49 C 0.6480(3) 0.43701(10) 0.31971(12) 0.0514(7) Uani 1 1 d . . . . .
H49 H 0.618(4) 0.4632(14) 0.3454(18) 0.088(13) Uiso 1 1 d . . . . .
C50 C 0.7727(3) 0.42246(14) 0.33960(17) 0.0720(12) Uani 1 1 d . . . . .
H50A H 0.761(5) 0.4131(15) 0.378(2) 0.105(15) Uiso 1 1 d . . . . .
H50B H 0.831(4) 0.4454(13) 0.3402(18) 0.086(13) Uiso 1 1 d . . . . .
H50C H 0.814(7) 0.407(2) 0.308(3) 0.16(3) Uiso 1 1 d . . . . .
C51 C 0.6534(3) 0.45642(10) 0.26649(13) 0.0555(8) Uani 1 1 d . . . . .
H51A H 0.685(3) 0.4311(12) 0.2442(15) 0.065(10) Uiso 1 1 d . . . . .
H51B H 0.567(4) 0.4692(12) 0.2554(16) 0.075(11) Uiso 1 1 d . . . . .
H51C H 0.710(3) 0.4801(11) 0.2680(14) 0.060(9) Uiso 1 1 d . . . . .
C52 C 0.5213(3) 0.29420(8) 0.28065(10) 0.0429(6) Uani 1 1 d . . . . .
H52 H 0.463(3) 0.2760(9) 0.2966(11) 0.035(7) Uiso 1 1 d . . . . .
C53 C 0.6506(3) 0.28166(11) 0.29640(15) 0.0580(8) Uani 1 1 d . . . . .
H53A H 0.712(4) 0.2977(13) 0.2759(17) 0.077(12) Uiso 1 1 d . . . . .
H53B H 0.658(4) 0.2511(13) 0.2926(15) 0.071(11) Uiso 1 1 d . . . . .
H53C H 0.670(4) 0.2855(11) 0.3325(17) 0.061(11) Uiso 1 1 d . . . . .
C54 C 0.4991(4) 0.29158(12) 0.22045(13) 0.0633(9) Uani 1 1 d . . . . .
H54A H 0.410(3) 0.2976(10) 0.2085(13) 0.051(9) Uiso 1 1 d . . . . .
H54B H 0.507(3) 0.2659(11) 0.2088(14) 0.056(9) Uiso 1 1 d . . . . .
H54C H 0.558(4) 0.3110(12) 0.2026(16) 0.064(10) Uiso 1 1 d . . . . .
B1 B 0.3413(2) 0.28976(7) 0.40395(9) 0.0223(4) Uani 1 1 d . . . . .
N7 N 0.2525(2) 0.61896(6) 0.66191(8) 0.0378(5) Uani 1 1 d . . . . .
N8 N 0.52891(16) 0.50832(5) 0.60903(7) 0.0224(3) Uani 1 1 d . . . . .
N9 N 0.57364(15) 0.47963(5) 0.57830(6) 0.0216(3) Uani 1 1 d . . . . .
N10 N 0.33993(16) 0.49229(5) 0.56544(7) 0.0264(4) Uani 1 1 d . . . . .
N11 N 0.38189(17) 0.46650(5) 0.53588(7) 0.0264(4) Uani 1 1 d . . . . .
N12 N 0.5489(2) 0.57084(7) 0.41883(9) 0.0449(6) Uani 1 1 d . . . . .
C55 C 0.1933(2) 0.59643(7) 0.62545(10) 0.0340(5) Uani 1 1 d . . . . .
H55 H 0.113(3) 0.6037(8) 0.6151(11) 0.033(7) Uiso 1 1 d . . . . .
C56 C 0.2413(2) 0.56305(7) 0.60353(9) 0.0299(4) Uani 1 1 d . . . . .
H56 H 0.192(3) 0.5460(10) 0.5749(13) 0.052(9) Uiso 1 1 d . . . . .
C57 C 0.35934(19) 0.55217(6) 0.61936(8) 0.0238(4) Uani 1 1 d . . . . .
C58 C 0.4208(2) 0.57463(7) 0.65830(9) 0.0293(5) Uani 1 1 d . . . . .
H58 H 0.498(3) 0.5674(9) 0.6714(12) 0.040(8) Uiso 1 1 d . . . . .
C59 C 0.3633(3) 0.60714(8) 0.67832(10) 0.0365(5) Uani 1 1 d . . . . .
H59 H 0.407(3) 0.6246(9) 0.7062(13) 0.046(8) Uiso 1 1 d . . . . .
C60 C 0.4180(2) 0.51843(6) 0.59449(8) 0.0236(4) Uani 1 1 d . . . . .
C61 C 0.51217(18) 0.47305(6) 0.52670(8) 0.0222(4) Uani 1 1 d . . . . .
C62 C 0.5223(2) 0.50819(6) 0.48923(8) 0.0246(4) Uani 1 1 d . . . . .
C63 C 0.6296(2) 0.52931(7) 0.48924(10) 0.0367(5) Uani 1 1 d . . . . .
H63 H 0.698(3) 0.5232(10) 0.5121(14) 0.050(9) Uiso 1 1 d . . . . .
C64 C 0.6369(3) 0.55996(8) 0.45397(12) 0.0463(6) Uani 1 1 d . . . . .
H64 H 0.708(4) 0.5782(12) 0.4583(16) 0.069(11) Uiso 1 1 d . . . . .
C65 C 0.4475(3) 0.54985(8) 0.41867(10) 0.0435(6) Uani 1 1 d . . . . .
H65 H 0.384(3) 0.5583(10) 0.3921(15) 0.057(10) Uiso 1 1 d . . . . .
C66 C 0.4296(2) 0.51859(7) 0.45277(10) 0.0364(5) Uani 1 1 d . . . . .
H66 H 0.359(3) 0.5051(9) 0.4488(11) 0.039(7) Uiso 1 1 d . . . . .
C67 C 0.7290(2) 0.38953(6) 0.53131(9) 0.0275(4) Uani 1 1 d . . . . .
H67 H 0.790(2) 0.3799(7) 0.5561(10) 0.020(5) Uiso 1 1 d . . . . .
C68 C 0.7004(2) 0.36961(7) 0.48443(9) 0.0316(5) Uani 1 1 d . . . . .
H68 H 0.740(3) 0.3443(9) 0.4786(11) 0.033(7) Uiso 1 1 d . . . . .
C69 C 0.6095(2) 0.38340(7) 0.44882(9) 0.0315(5) Uani 1 1 d . . . . .
H69 H 0.590(3) 0.3689(9) 0.4174(12) 0.037(7) Uiso 1 1 d . . . . .
C70 C 0.5453(2) 0.41754(7) 0.45964(9) 0.0293(4) Uani 1 1 d . . . . .
H70 H 0.488(3) 0.4279(9) 0.4337(13) 0.047(8) Uiso 1 1 d . . . . .
C71 C 0.5733(2) 0.43645(6) 0.50713(8) 0.0239(4) Uani 1 1 d . . . . .
C72 C 0.66450(19) 0.42344(6) 0.54366(8) 0.0235(4) Uani 1 1 d . . . . .
C73 C 0.75295(18) 0.45419(6) 0.64445(8) 0.0213(4) Uani 1 1 d . . . . .
C74 C 0.84904(19) 0.48155(6) 0.64916(8) 0.0242(4) Uani 1 1 d . . . . .
C75 C 0.9188(2) 0.48486(7) 0.69671(9) 0.0332(5) Uani 1 1 d . . . . .
H75 H 0.992(3) 0.5034(9) 0.6989(11) 0.037(7) Uiso 1 1 d . . . . .
C76 C 0.8939(2) 0.46158(7) 0.73968(9) 0.0370(5) Uani 1 1 d . . . . .
H76 H 0.937(3) 0.4627(9) 0.7739(12) 0.040(8) Uiso 1 1 d . . . . .
C77 C 0.8020(2) 0.43387(7) 0.73509(9) 0.0329(5) Uani 1 1 d . . . . .
H77 H 0.785(2) 0.4179(8) 0.7662(11) 0.030(6) Uiso 1 1 d . . . . .
C78 C 0.73151(19) 0.42939(6) 0.68763(8) 0.0244(4) Uani 1 1 d . . . . .
C79 C 0.88505(18) 0.50556(6) 0.60231(8) 0.0234(4) Uani 1 1 d . . . . .
C80 C 0.8607(2) 0.54647(6) 0.59891(9) 0.0252(4) Uani 1 1 d . . . . .
C81 C 0.8970(2) 0.56735(6) 0.55510(9) 0.0279(4) Uani 1 1 d . . . . .
H81 H 0.880(2) 0.5953(8) 0.5547(10) 0.029(6) Uiso 1 1 d . . . . .
C82 C 0.9548(2) 0.54937(7) 0.51494(9) 0.0307(5) Uani 1 1 d . . . . .
C83 C 0.9810(2) 0.50921(7) 0.51976(10) 0.0326(5) Uani 1 1 d . . . . .
H83 H 1.023(3) 0.4952(9) 0.4919(12) 0.037(7) Uiso 1 1 d . . . . .
C84 C 0.9491(2) 0.48723(6) 0.56318(9) 0.0279(4) Uani 1 1 d . . . . .
C85 C 0.7980(2) 0.56838(7) 0.64183(9) 0.0316(5) Uani 1 1 d . . . . .
H85 H 0.754(3) 0.5484(8) 0.6616(11) 0.031(7) Uiso 1 1 d . . . . .
C86 C 0.8908(3) 0.59014(9) 0.67887(12) 0.0452(7) Uani 1 1 d . . . . .
H86A H 0.925(3) 0.6111(10) 0.6613(12) 0.043(8) Uiso 1 1 d . . . . .
H86B H 0.856(3) 0.6010(10) 0.7070(14) 0.048(8) Uiso 1 1 d . . . . .
H86C H 0.955(4) 0.5716(12) 0.6953(16) 0.072(12) Uiso 1 1 d . . . . .
C87 C 0.7043(3) 0.59807(8) 0.61941(14) 0.0448(6) Uani 1 1 d . . . . .
H87A H 0.744(3) 0.6190(9) 0.6002(12) 0.037(7) Uiso 1 1 d . . . . .
H87B H 0.660(3) 0.6093(10) 0.6475(13) 0.046(8) Uiso 1 1 d . . . . .
H87C H 0.646(3) 0.5850(8) 0.5933(11) 0.031(7) Uiso 1 1 d . . . . .
C88 C 0.9872(3) 0.57352(8) 0.46699(10) 0.0414(6) Uani 1 1 d . . . . .
H88 H 0.931(3) 0.5976(10) 0.4653(12) 0.044(8) Uiso 1 1 d . . . . .
C89 C 1.1106(4) 0.59286(17) 0.47586(17) 0.0765(13) Uani 1 1 d . . . . .
H89A H 1.171(5) 0.5684(16) 0.477(2) 0.102(17) Uiso 1 1 d . . . . .
H89B H 1.131(4) 0.6090(12) 0.4441(16) 0.069(11) Uiso 1 1 d . . . . .
H89C H 1.117(5) 0.6117(15) 0.510(2) 0.100(16) Uiso 1 1 d . . . . .
C90 C 0.9743(5) 0.55043(13) 0.41571(13) 0.0729(11) Uani 1 1 d . . . . .
H90A H 1.038(4) 0.5309(12) 0.4158(15) 0.060(10) Uiso 1 1 d . . . . .
H90B H 0.982(4) 0.5677(11) 0.3839(17) 0.069(11) Uiso 1 1 d . . . . .
H90C H 0.881(5) 0.5363(16) 0.411(2) 0.107(17) Uiso 1 1 d . . . . .
C91 C 0.9878(2) 0.44394(7) 0.56827(12) 0.0377(5) Uani 1 1 d . . . . .
H91 H 0.922(3) 0.4298(8) 0.5819(11) 0.032(7) Uiso 1 1 d . . . . .
C92 C 1.0137(3) 0.42467(10) 0.51650(16) 0.0569(8) Uani 1 1 d . . . . .
H92A H 0.948(3) 0.4290(8) 0.4896(12) 0.033(7) Uiso 1 1 d . . . . .
H92B H 1.085(4) 0.4393(13) 0.5042(18) 0.080(13) Uiso 1 1 d . . . . .
H92C H 1.030(4) 0.3973(14) 0.5227(16) 0.077(12) Uiso 1 1 d . . . . .
C93 C 1.0985(3) 0.43955(9) 0.60781(16) 0.0516(7) Uani 1 1 d . . . . .
H93A H 1.122(3) 0.4124(12) 0.6124(15) 0.063(10) Uiso 1 1 d . . . . .
H93B H 1.083(3) 0.4506(11) 0.6457(16) 0.063(10) Uiso 1 1 d . . . . .
C94 C 0.6345(2) 0.39793(6) 0.68466(8) 0.0262(4) Uani 1 1 d . . . . .
C95 C 0.6632(2) 0.35845(7) 0.67214(8) 0.0288(4) Uani 1 1 d . . . . .
C96 C 0.5718(2) 0.32989(7) 0.67205(10) 0.0373(5) Uani 1 1 d . . . . .
H96 H 0.591(3) 0.3029(9) 0.6621(12) 0.039(7) Uiso 1 1 d . . . . .
C97 C 0.4557(3) 0.33845(8) 0.68521(11) 0.0431(6) Uani 1 1 d . . . . .
C98 C 0.4305(2) 0.37727(8) 0.69874(10) 0.0399(6) Uani 1 1 d . . . . .
H98 H 0.346(3) 0.3848(9) 0.7083(13) 0.047(8) Uiso 1 1 d . . . . .
C99 C 0.5172(2) 0.40709(7) 0.69897(8) 0.0306(5) Uani 1 1 d . . . . .
C100 C 0.7913(2) 0.34566(7) 0.66228(9) 0.0335(5) Uani 1 1 d . . . . .
H100 H 0.835(2) 0.3698(8) 0.6510(10) 0.026(6) Uiso 1 1 d . . . . .
C101 C 0.8582(3) 0.33293(9) 0.71448(11) 0.0441(6) Uani 1 1 d . . . . .
H10A H 0.859(3) 0.3542(11) 0.7433(14) 0.055(9) Uiso 1 1 d . . . . .
H10B H 0.937(4) 0.3241(11) 0.7075(14) 0.058(10) Uiso 1 1 d . . . . .
C102 C 0.8000(3) 0.31223(8) 0.62216(11) 0.0429(6) Uani 1 1 d . . . . .
H10D H 0.769(3) 0.2883(11) 0.6363(14) 0.058(9) Uiso 1 1 d . . . . .
H10E H 0.752(3) 0.3174(10) 0.5897(14) 0.051(9) Uiso 1 1 d . . . . .
H10F H 0.886(4) 0.3094(11) 0.6123(15) 0.061(10) Uiso 1 1 d . . . . .
C103 C 0.3587(4) 0.30625(12) 0.68791(17) 0.0782(12) Uani 1 1 d . . . . .
H10G H 0.402834 0.293850 0.719301 0.094 Uiso 0.322(8) 1 calc R U P A 2
H103 H 0.351685 0.298445 0.725525 0.094 Uiso 0.678(8) 1 calc R U P A 1
C104 C 0.3736(5) 0.27174(14) 0.6571(4) 0.139(3) Uani 1 1 d . . . . .
H10H H 0.351081 0.277575 0.619992 0.208 Uiso 1 1 calc R U . . .
H10I H 0.321864 0.250585 0.669266 0.208 Uiso 1 1 calc R U . . .
H10J H 0.458336 0.263264 0.660861 0.208 Uiso 1 1 calc R U . . .
C106 C 0.4852(2) 0.44803(7) 0.71944(10) 0.0360(5) Uani 1 1 d . . . . .
H106 H 0.541(3) 0.4674(9) 0.7070(12) 0.037(7) Uiso 1 1 d . . . . .
C107 C 0.3574(3) 0.46144(10) 0.70100(15) 0.0523(8) Uani 1 1 d . . . . .
H10K H 0.340(3) 0.4549(10) 0.6645(16) 0.050(9) Uiso 1 1 d . . . . .
H10L H 0.342(4) 0.4918(14) 0.7128(18) 0.084(13) Uiso 1 1 d . . . . .
H10M H 0.301(4) 0.4461(11) 0.7181(16) 0.063(10) Uiso 1 1 d . . . . .
C108 C 0.4986(3) 0.44841(9) 0.77974(11) 0.0492(7) Uani 1 1 d . . . . .
H10N H 0.579(3) 0.4427(9) 0.7932(12) 0.039(7) Uiso 1 1 d . . . . .
H10O H 0.441(4) 0.4279(13) 0.7936(17) 0.075(12) Uiso 1 1 d . . . . .
H10P H 0.475(4) 0.4753(12) 0.7960(16) 0.070(11) Uiso 1 1 d . . . . .
B2 B 0.6694(2) 0.45174(6) 0.59203(9) 0.0216(4) Uani 1 1 d . . . . .
C109 C 0.2267(5) 0.32537(18) 0.6638(4) 0.089(2) Uani 0.678(8) 1 d . U P A 1
H10Q H 0.205881 0.348181 0.685204 0.134 Uiso 0.678(8) 1 calc R U P A 1
H10R H 0.163188 0.305284 0.664920 0.134 Uiso 0.678(8) 1 calc R U P A 1
H10S H 0.233954 0.333812 0.627297 0.134 Uiso 0.678(8) 1 calc R U P A 1
C105 C 0.2638(11) 0.3099(4) 0.7124(8) 0.090(2) Uani 0.322(8) 1 d . U P A 2
H10T H 0.282615 0.324296 0.745382 0.135 Uiso 0.322(8) 1 calc R U P A 2
H10U H 0.232350 0.283599 0.720363 0.135 Uiso 0.322(8) 1 calc R U P A 2
H10V H 0.202859 0.324491 0.690518 0.135 Uiso 0.322(8) 1 calc R U P A 2
H93C H 1.164(3) 0.4537(10) 0.5899(14) 0.051(9) Uiso 1 1 d . . . . .
H10C H 0.819(5) 0.3093(14) 0.7262(19) 0.087(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.336(4) . ?
N1 C5 1.326(4) . ?
N2 N3 1.360(2) . ?
N2 C6 1.303(3) . ?
N3 C7 1.462(3) . ?
N3 B1 1.446(3) . ?
N4 N5 1.257(3) . ?
N4 C6 1.417(3) . ?
N5 C7 1.493(3) . ?
N6 C10 1.337(4) . ?
N6 C11 1.332(4) . ?
C1 H1 0.98(4) . ?
C1 C2 1.385(4) . ?
C2 H2 1.01(3) . ?
C2 C3 1.384(4) . ?
C3 C4 1.395(4) . ?
C3 C6 1.472(3) . ?
C4 H4 0.99(3) . ?
C4 C5 1.394(4) . ?
C5 H5 0.98(3) . ?
C7 C8 1.526(3) . ?
C7 C13 1.504(3) . ?
C8 C9 1.382(3) . ?
C8 C12 1.388(3) . ?
C9 H9 0.99(3) . ?
C9 C10 1.376(4) . ?
C10 H10 0.98(4) . ?
C11 H11 1.01(4) . ?
C11 C12 1.380(4) . ?
C12 H12 1.03(4) . ?
C13 C14 1.379(3) . ?
C13 C18 1.410(3) . ?
C14 H14 1.00(3) . ?
C14 C15 1.393(3) . ?
C15 H15 1.01(3) . ?
C15 C16 1.388(4) . ?
C16 H16 1.04(3) . ?
C16 C17 1.391(3) . ?
C17 H17 1.00(3) . ?
C17 C18 1.392(3) . ?
C18 B1 1.555(3) . ?
C19 C20 1.417(3) . ?
C19 C24 1.413(3) . ?
C19 B1 1.565(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.504(3) . ?
C21 H21 1.01(4) . ?
C21 C22 1.381(4) . ?
C22 H22 0.94(4) . ?
C22 C23 1.383(4) . ?
C23 H23 0.90(3) . ?
C23 C24 1.391(3) . ?
C24 C40 1.509(3) . ?
C25 C26 1.414(3) . ?
C25 C30 1.406(3) . ?
C26 C27 1.396(3) . ?
C26 C31 1.521(3) . ?
C27 H27 0.91(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.387(3) . ?
C28 C34 1.530(3) . ?
C29 H29 1.00(3) . ?
C29 C30 1.395(3) . ?
C30 C37 1.528(3) . ?
C31 H31 0.96(4) . ?
C31 C32 1.533(5) . ?
C31 C33 1.519(5) . ?
C32 H32A 0.97(4) . ?
C32 H32B 1.05(4) . ?
C32 H32C 1.09(4) . ?
C33 H33A 1.02(3) . ?
C33 H33B 1.03(3) . ?
C33 H33C 1.00(4) . ?
C34 H34 1.03(3) . ?
C34 C35 1.512(4) . ?
C34 C36 1.518(4) . ?
C35 H35A 0.99(3) . ?
C35 H35B 1.02(4) . ?
C35 H35C 1.07(5) . ?
C36 H36A 1.13(4) . ?
C36 H36B 0.98(6) . ?
C36 H36C 1.02(5) . ?
C37 H37 0.95(3) . ?
C37 C38 1.530(4) . ?
C37 C39 1.517(4) . ?
C38 H38A 0.98(4) . ?
C38 H38B 1.01(3) . ?
C38 H38C 1.07(4) . ?
C39 H39A 1.03(4) . ?
C39 H39B 1.06(3) . ?
C39 H39C 0.97(3) . ?
C40 C41 1.411(3) . ?
C40 C45 1.408(3) . ?
C41 C42 1.395(3) . ?
C41 C46 1.523(4) . ?
C42 H42 1.03(4) . ?
C42 C43 1.389(4) . ?
C43 C44 1.393(4) . ?
C43 C49 1.533(4) . ?
C44 H44 0.93(4) . ?
C44 C45 1.403(4) . ?
C45 C52 1.524(4) . ?
C46 H46 0.95(3) . ?
C46 C47 1.540(4) . ?
C46 C48 1.538(4) . ?
C47 H47A 1.01(3) . ?
C47 H47B 0.95(4) . ?
C47 H47C 1.01(3) . ?
C48 H48A 0.97(3) . ?
C48 H48B 0.92(4) . ?
C48 H48C 1.02(4) . ?
C49 H49 1.16(5) . ?
C49 C50 1.522(5) . ?
C49 C51 1.509(4) . ?
C50 H50A 1.05(5) . ?
C50 H50B 1.01(5) . ?
C50 H50C 1.08(8) . ?
C51 H51A 1.10(4) . ?
C51 H51B 1.07(4) . ?
C51 H51C 1.01(4) . ?
C52 H52 1.00(3) . ?
C52 C53 1.522(4) . ?
C52 C54 1.536(4) . ?
C53 H53A 1.03(4) . ?
C53 H53B 1.04(4) . ?
C53 H53C 0.94(4) . ?
C54 H54A 1.03(4) . ?
C54 H54B 0.92(4) . ?
C54 H54C 1.05(4) . ?
N7 C55 1.337(3) . ?
N7 C59 1.332(4) . ?
N8 N9 1.360(2) . ?
N8 C60 1.306(3) . ?
N9 C61 1.454(2) . ?
N9 B2 1.445(3) . ?
N10 N11 1.260(3) . ?
N10 C60 1.410(3) . ?
N11 C61 1.495(3) . ?
N12 C64 1.330(4) . ?
N12 C65 1.329(4) . ?
C55 H55 0.94(3) . ?
C55 C56 1.381(3) . ?
C56 H56 1.05(3) . ?
C56 C57 1.393(3) . ?
C57 C58 1.389(3) . ?
C57 C60 1.476(3) . ?
C58 H58 0.93(3) . ?
C58 C59 1.385(3) . ?
C59 H59 1.02(3) . ?
C61 C62 1.532(3) . ?
C61 C71 1.511(3) . ?
C62 C63 1.387(3) . ?
C62 C66 1.382(3) . ?
C63 H63 0.95(4) . ?
C63 C64 1.376(4) . ?
C64 H64 1.00(4) . ?
C65 H65 0.99(4) . ?
C65 C66 1.390(4) . ?
C66 H66 0.91(3) . ?
C67 H67 0.95(3) . ?
C67 C68 1.387(3) . ?
C67 C72 1.398(3) . ?
C68 H68 0.98(3) . ?
C68 C69 1.389(4) . ?
C69 H69 0.95(3) . ?
C69 C70 1.394(3) . ?
C70 H70 0.95(3) . ?
C70 C71 1.383(3) . ?
C71 C72 1.397(3) . ?
C72 B2 1.556(3) . ?
C73 C74 1.410(3) . ?
C73 C78 1.414(3) . ?
C73 B2 1.573(3) . ?
C74 C75 1.395(3) . ?
C74 C79 1.517(3) . ?
C75 H75 1.03(3) . ?
C75 C76 1.389(3) . ?
C76 H76 0.96(3) . ?
C76 C77 1.383(4) . ?
C77 H77 0.99(3) . ?
C77 C78 1.401(3) . ?
C78 C94 1.511(3) . ?
C79 C80 1.411(3) . ?
C79 C84 1.404(3) . ?
C80 C81 1.400(3) . ?
C80 C85 1.524(3) . ?
C81 H81 0.96(3) . ?
C81 C82 1.382(3) . ?
C82 C83 1.393(3) . ?
C82 C88 1.530(3) . ?
C83 H83 0.99(3) . ?
C83 C84 1.396(3) . ?
C84 C91 1.529(3) . ?
C85 H85 0.99(3) . ?
C85 C86 1.535(4) . ?
C85 C87 1.527(4) . ?
C86 H86A 0.93(3) . ?
C86 H86B 0.91(4) . ?
C86 H86C 1.02(4) . ?
C87 H87A 0.98(3) . ?
C87 H87B 0.97(3) . ?
C87 H87C 1.00(3) . ?
C88 H88 1.03(3) . ?
C88 C89 1.519(5) . ?
C88 C90 1.518(4) . ?
C89 H89A 1.06(6) . ?
C89 H89B 1.01(4) . ?
C89 H89C 1.07(5) . ?
C90 H90A 0.97(4) . ?
C90 H90B 1.01(4) . ?
C90 H90C 1.14(6) . ?
C91 H91 0.95(3) . ?
C91 C92 1.513(4) . ?
C91 C93 1.540(4) . ?
C92 H92A 0.98(3) . ?
C92 H92B 1.00(5) . ?
C92 H92C 0.96(5) . ?
C93 H93A 0.96(4) . ?
C93 H93B 1.06(4) . ?
C93 H93C 1.00(4) . ?
C94 C95 1.414(3) . ?
C94 C99 1.408(3) . ?
C95 C96 1.400(3) . ?
C95 C100 1.521(4) . ?
C96 H96 0.97(3) . ?
C96 C97 1.382(4) . ?
C97 C98 1.390(4) . ?
C97 C103 1.535(4) . ?
C98 H98 1.02(3) . ?
C98 C99 1.393(3) . ?
C99 C106 1.529(3) . ?
C100 H100 1.00(3) . ?
C100 C101 1.537(3) . ?
C100 C102 1.530(3) . ?
C101 H10A 1.03(4) . ?
C101 H10B 0.96(4) . ?
C101 H10C 0.96(5) . ?
C102 H10D 0.96(4) . ?
C102 H10E 0.97(4) . ?
C102 H10F 1.01(4) . ?
C103 H10G 1.0000 . ?
C103 H103 1.0000 . ?
C103 C104 1.421(7) . ?
C103 C109 1.677(9) . ?
C103 C105 1.264(13) . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C106 H106 0.97(3) . ?
C106 C107 1.530(4) . ?
C106 C108 1.530(4) . ?
C107 H10K 0.96(4) . ?
C107 H10L 1.09(5) . ?
C107 H10M 0.94(4) . ?
C108 H10N 0.95(3) . ?
C108 H10O 1.02(4) . ?
C108 H10P 1.04(4) . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C105 H10T 0.9800 . ?
C105 H10U 0.9800 . ?
C105 H10V 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
C5 N1 C1 116.0(2) . . ?
C6 N2 N3 113.94(18) . . ?
N2 N3 C7 117.45(17) . . ?
N2 N3 B1 127.68(17) . . ?
B1 N3 C7 114.64(17) . . ?
N5 N4 C6 120.50(19) . . ?
N4 N5 C7 113.66(18) . . ?
C11 N6 C10 115.6(2) . . ?
N1 C1 H1 118(2) . . ?
N1 C1 C2 124.5(3) . . ?
C2 C1 H1 117(2) . . ?
C1 C2 H2 121.3(17) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 119.9(17) . . ?
C2 C3 C4 117.8(2) . . ?
C2 C3 C6 121.5(2) . . ?
C4 C3 C6 120.7(2) . . ?
C3 C4 H4 119.5(18) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 122.2(18) . . ?
N1 C5 C4 124.5(3) . . ?
N1 C5 H5 116.9(18) . . ?
C4 C5 H5 118.5(18) . . ?
N2 C6 N4 120.9(2) . . ?
N2 C6 C3 120.7(2) . . ?
N4 C6 C3 116.20(19) . . ?
N3 C7 N5 105.94(17) . . ?
N3 C7 C8 113.10(17) . . ?
N3 C7 C13 102.77(17) . . ?
N5 C7 C8 109.69(18) . . ?
N5 C7 C13 113.64(17) . . ?
C13 C7 C8 111.48(18) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 C12 117.7(2) . . ?
C12 C8 C7 121.8(2) . . ?
C8 C9 H9 121.7(18) . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 119.7(18) . . ?
N6 C10 C9 124.9(3) . . ?
N6 C10 H10 116(2) . . ?
C9 C10 H10 119(2) . . ?
N6 C11 H11 117(2) . . ?
N6 C11 C12 124.2(3) . . ?
C12 C11 H11 119(2) . . ?
C8 C12 H12 120(2) . . ?
C11 C12 C8 119.0(3) . . ?
C11 C12 H12 121(2) . . ?
C14 C13 C7 126.2(2) . . ?
C14 C13 C18 122.3(2) . . ?
C18 C13 C7 111.50(18) . . ?
C13 C14 H14 122.7(15) . . ?
C13 C14 C15 118.4(2) . . ?
C15 C14 H14 118.8(15) . . ?
C14 C15 H15 117.6(16) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 121.9(16) . . ?
C15 C16 H16 118.4(17) . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 121.0(17) . . ?
C16 C17 H17 120.4(17) . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.5(17) . . ?
C13 C18 B1 108.17(18) . . ?
C17 C18 C13 118.1(2) . . ?
C17 C18 B1 133.8(2) . . ?
C20 C19 B1 119.81(18) . . ?
C24 C19 C20 118.97(19) . . ?
C24 C19 B1 121.21(18) . . ?
C19 C20 C25 122.08(18) . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 C25 118.7(2) . . ?
C20 C21 H21 115(2) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 124(2) . . ?
C21 C22 H22 118(2) . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 122(2) . . ?
C22 C23 H23 123(2) . . ?
C22 C23 C24 120.6(2) . . ?
C24 C23 H23 116(2) . . ?
C19 C24 C40 121.78(19) . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 C40 118.22(19) . . ?
C26 C25 C20 119.22(19) . . ?
C30 C25 C20 121.48(19) . . ?
C30 C25 C26 119.2(2) . . ?
C25 C26 C31 120.8(2) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 C31 120.2(2) . . ?
C26 C27 H27 119.0(19) . . ?
C28 C27 C26 122.6(2) . . ?
C28 C27 H27 118.4(19) . . ?
C27 C28 C29 117.7(2) . . ?
C27 C28 C34 122.8(2) . . ?
C29 C28 C34 119.6(2) . . ?
C28 C29 H29 114.7(16) . . ?
C28 C29 C30 122.3(2) . . ?
C30 C29 H29 123.0(16) . . ?
C25 C30 C37 121.75(19) . . ?
C29 C30 C25 119.32(19) . . ?
C29 C30 C37 118.87(18) . . ?
C26 C31 H31 106(2) . . ?
C26 C31 C32 111.0(2) . . ?
C32 C31 H31 111(2) . . ?
C33 C31 C26 113.4(3) . . ?
C33 C31 H31 105(2) . . ?
C33 C31 C32 110.2(3) . . ?
C31 C32 H32A 114(2) . . ?
C31 C32 H32B 112(2) . . ?
C31 C32 H32C 108(2) . . ?
H32A C32 H32B 109(3) . . ?
H32A C32 H32C 106(3) . . ?
H32B C32 H32C 107(3) . . ?
C31 C33 H33A 112.0(17) . . ?
C31 C33 H33B 114.5(18) . . ?
C31 C33 H33C 110(2) . . ?
H33A C33 H33B 105(2) . . ?
H33A C33 H33C 108(3) . . ?
H33B C33 H33C 106(3) . . ?
C28 C34 H34 104.8(16) . . ?
C35 C34 C28 113.8(2) . . ?
C35 C34 H34 107.7(16) . . ?
C35 C34 C36 110.8(3) . . ?
C36 C34 C28 111.8(2) . . ?
C36 C34 H34 107.4(16) . . ?
C34 C35 H35A 106.4(19) . . ?
C34 C35 H35B 107(2) . . ?
C34 C35 H35C 110(3) . . ?
H35A C35 H35B 104(3) . . ?
H35A C35 H35C 111(3) . . ?
H35B C35 H35C 118(4) . . ?
C34 C36 H36A 104(2) . . ?
C34 C36 H36B 112(3) . . ?
C34 C36 H36C 109(3) . . ?
H36A C36 H36B 116(4) . . ?
H36A C36 H36C 110(4) . . ?
H36B C36 H36C 106(4) . . ?
C30 C37 H37 106.5(17) . . ?
C30 C37 C38 112.43(19) . . ?
C38 C37 H37 107.0(17) . . ?
C39 C37 C30 110.1(2) . . ?
C39 C37 H37 111.7(17) . . ?
C39 C37 C38 109.0(2) . . ?
C37 C38 H38A 112(2) . . ?
C37 C38 H38B 116.4(18) . . ?
C37 C38 H38C 108.4(19) . . ?
H38A C38 H38B 102(3) . . ?
H38A C38 H38C 106(3) . . ?
H38B C38 H38C 112(3) . . ?
C37 C39 H39A 111(2) . . ?
C37 C39 H39B 108.0(17) . . ?
C37 C39 H39C 113.4(18) . . ?
H39A C39 H39B 108(3) . . ?
H39A C39 H39C 108(3) . . ?
H39B C39 H39C 108(3) . . ?
C41 C40 C24 119.9(2) . . ?
C45 C40 C24 120.2(2) . . ?
C45 C40 C41 119.8(2) . . ?
C40 C41 C46 122.0(2) . . ?
C42 C41 C40 119.3(2) . . ?
C42 C41 C46 118.6(2) . . ?
C41 C42 H42 118(2) . . ?
C43 C42 C41 121.9(2) . . ?
C43 C42 H42 120(2) . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C49 118.7(3) . . ?
C44 C43 C49 123.2(3) . . ?
C43 C44 H44 123(2) . . ?
C43 C44 C45 122.1(2) . . ?
C45 C44 H44 115(2) . . ?
C40 C45 C52 121.2(2) . . ?
C44 C45 C40 118.7(2) . . ?
C44 C45 C52 120.0(2) . . ?
C41 C46 H46 107.9(18) . . ?
C41 C46 C47 110.8(2) . . ?
C41 C46 C48 114.1(2) . . ?
C47 C46 H46 105.7(18) . . ?
C48 C46 H46 109.7(18) . . ?
C48 C46 C47 108.3(2) . . ?
C46 C47 H47A 111.4(18) . . ?
C46 C47 H47B 107(2) . . ?
C46 C47 H47C 108.7(19) . . ?
H47A C47 H47B 111(3) . . ?
H47A C47 H47C 112(3) . . ?
H47B C47 H47C 106(3) . . ?
C46 C48 H48A 113.7(18) . . ?
C46 C48 H48B 111(2) . . ?
C46 C48 H48C 110(2) . . ?
H48A C48 H48B 107(3) . . ?
H48A C48 H48C 103(3) . . ?
H48B C48 H48C 110(3) . . ?
C43 C49 H49 112(2) . . ?
C50 C49 C43 113.1(3) . . ?
C50 C49 H49 110(2) . . ?
C51 C49 C43 109.2(2) . . ?
C51 C49 H49 102(2) . . ?
C51 C49 C50 110.4(3) . . ?
C49 C50 H50A 104(3) . . ?
C49 C50 H50B 109(3) . . ?
C49 C50 H50C 109(4) . . ?
H50A C50 H50B 110(4) . . ?
H50A C50 H50C 130(5) . . ?
H50B C50 H50C 94(5) . . ?
C49 C51 H51A 99.1(19) . . ?
C49 C51 H51B 109(2) . . ?
C49 C51 H51C 112(2) . . ?
H51A C51 H51B 119(3) . . ?
H51A C51 H51C 115(3) . . ?
H51B C51 H51C 103(3) . . ?
C45 C52 H52 105.7(17) . . ?
C45 C52 C54 109.9(2) . . ?
C53 C52 C45 113.7(3) . . ?
C53 C52 H52 110.2(17) . . ?
C53 C52 C54 109.3(3) . . ?
C54 C52 H52 107.7(17) . . ?
C52 C53 H53A 111(2) . . ?
C52 C53 H53B 109(2) . . ?
C52 C53 H53C 112(2) . . ?
H53A C53 H53B 114(3) . . ?
H53A C53 H53C 108(3) . . ?
H53B C53 H53C 102(3) . . ?
C52 C54 H54A 111.6(19) . . ?
C52 C54 H54B 111(2) . . ?
C52 C54 H54C 109(2) . . ?
H54A C54 H54B 102(3) . . ?
H54A C54 H54C 111(3) . . ?
H54B C54 H54C 112(3) . . ?
N3 B1 C18 102.86(17) . . ?
N3 B1 C19 124.05(19) . . ?
C18 B1 C19 133.07(19) . . ?
C59 N7 C55 116.5(2) . . ?
C60 N8 N9 113.39(17) . . ?
N8 N9 C61 117.42(16) . . ?
N8 N9 B2 128.11(17) . . ?
B2 N9 C61 114.21(16) . . ?
N11 N10 C60 120.52(18) . . ?
N10 N11 C61 112.93(17) . . ?
C65 N12 C64 115.9(2) . . ?
N7 C55 H55 117.0(17) . . ?
N7 C55 C56 124.1(2) . . ?
C56 C55 H55 118.8(17) . . ?
C55 C56 H56 121.8(19) . . ?
C55 C56 C57 118.7(2) . . ?
C57 C56 H56 119.5(19) . . ?
C56 C57 C60 120.85(19) . . ?
C58 C57 C56 117.9(2) . . ?
C58 C57 C60 121.2(2) . . ?
C57 C58 H58 120.4(18) . . ?
C59 C58 C57 118.7(2) . . ?
C59 C58 H58 120.9(19) . . ?
N7 C59 C58 124.1(2) . . ?
N7 C59 H59 115.3(18) . . ?
C58 C59 H59 120.6(18) . . ?
N8 C60 N10 121.15(18) . . ?
N8 C60 C57 120.96(19) . . ?
N10 C60 C57 115.87(18) . . ?
N9 C61 N11 106.32(16) . . ?
N9 C61 C62 113.12(16) . . ?
N9 C61 C71 103.23(16) . . ?
N11 C61 C62 108.91(17) . . ?
N11 C61 C71 112.91(17) . . ?
C71 C61 C62 112.17(17) . . ?
C63 C62 C61 119.9(2) . . ?
C66 C62 C61 122.1(2) . . ?
C66 C62 C63 117.9(2) . . ?
C62 C63 H63 123(2) . . ?
C64 C63 C62 118.4(2) . . ?
C64 C63 H63 119(2) . . ?
N12 C64 C63 125.0(3) . . ?
N12 C64 H64 116(2) . . ?
C63 C64 H64 118(2) . . ?
N12 C65 H65 115(2) . . ?
N12 C65 C66 124.1(3) . . ?
C66 C65 H65 121(2) . . ?
C62 C66 C65 118.8(2) . . ?
C62 C66 H66 123.0(19) . . ?
C65 C66 H66 118.2(19) . . ?
C68 C67 H67 121.0(14) . . ?
C68 C67 C72 120.0(2) . . ?
C72 C67 H67 118.9(14) . . ?
C67 C68 H68 118.3(17) . . ?
C67 C68 C69 120.7(2) . . ?
C69 C68 H68 120.8(16) . . ?
C68 C69 H69 119.4(18) . . ?
C68 C69 C70 120.5(2) . . ?
C70 C69 H69 120.1(18) . . ?
C69 C70 H70 119.8(19) . . ?
C71 C70 C69 117.9(2) . . ?
C71 C70 H70 122.3(19) . . ?
C70 C71 C61 125.9(2) . . ?
C70 C71 C72 123.0(2) . . ?
C72 C71 C61 111.08(17) . . ?
C67 C72 B2 133.7(2) . . ?
C71 C72 C67 117.86(19) . . ?
C71 C72 B2 108.48(18) . . ?
C74 C73 C78 119.24(18) . . ?
C74 C73 B2 120.32(17) . . ?
C78 C73 B2 120.43(18) . . ?
C73 C74 C79 121.44(18) . . ?
C75 C74 C73 119.9(2) . . ?
C75 C74 C79 118.53(19) . . ?
C74 C75 H75 119.2(16) . . ?
C76 C75 C74 120.5(2) . . ?
C76 C75 H75 120.2(16) . . ?
C75 C76 H76 125.2(18) . . ?
C77 C76 C75 120.1(2) . . ?
C77 C76 H76 114.6(18) . . ?
C76 C77 H77 118.8(16) . . ?
C76 C77 C78 120.7(2) . . ?
C78 C77 H77 120.5(16) . . ?
C73 C78 C94 122.33(18) . . ?
C77 C78 C73 119.4(2) . . ?
C77 C78 C94 118.23(18) . . ?
C80 C79 C74 120.90(19) . . ?
C84 C79 C74 119.47(18) . . ?
C84 C79 C80 119.54(19) . . ?
C79 C80 C85 121.82(19) . . ?
C81 C80 C79 118.6(2) . . ?
C81 C80 C85 119.54(19) . . ?
C80 C81 H81 116.0(16) . . ?
C82 C81 C80 122.5(2) . . ?
C82 C81 H81 121.5(16) . . ?
C81 C82 C83 118.0(2) . . ?
C81 C82 C88 119.9(2) . . ?
C83 C82 C88 122.1(2) . . ?
C82 C83 H83 120.5(17) . . ?
C82 C83 C84 121.7(2) . . ?
C84 C83 H83 117.7(17) . . ?
C79 C84 C91 121.0(2) . . ?
C83 C84 C79 119.5(2) . . ?
C83 C84 C91 119.5(2) . . ?
C80 C85 H85 107.3(15) . . ?
C80 C85 C86 110.7(2) . . ?
C80 C85 C87 112.6(2) . . ?
C86 C85 H85 110.4(16) . . ?
C87 C85 H85 106.8(16) . . ?
C87 C85 C86 109.0(2) . . ?
C85 C86 H86A 110(2) . . ?
C85 C86 H86B 112(2) . . ?
C85 C86 H86C 112(2) . . ?
H86A C86 H86B 106(3) . . ?
H86A C86 H86C 112(3) . . ?
H86B C86 H86C 104(3) . . ?
C85 C87 H87A 110.4(18) . . ?
C85 C87 H87B 110(2) . . ?
C85 C87 H87C 110.5(16) . . ?
H87A C87 H87B 110(3) . . ?
H87A C87 H87C 106(2) . . ?
H87B C87 H87C 109(3) . . ?
C82 C88 H88 106.4(18) . . ?
C89 C88 C82 111.7(2) . . ?
C89 C88 H88 101.7(18) . . ?
C90 C88 C82 113.3(2) . . ?
C90 C88 H88 110.5(18) . . ?
C90 C88 C89 112.4(3) . . ?
C88 C89 H89A 103(3) . . ?
C88 C89 H89B 111(2) . . ?
C88 C89 H89C 113(3) . . ?
H89A C89 H89B 106(4) . . ?
H89A C89 H89C 116(4) . . ?
H89B C89 H89C 108(4) . . ?
C88 C90 H90A 109(2) . . ?
C88 C90 H90B 112(2) . . ?
C88 C90 H90C 110(3) . . ?
H90A C90 H90B 107(3) . . ?
H90A C90 H90C 112(4) . . ?
H90B C90 H90C 107(4) . . ?
C84 C91 H91 107.1(17) . . ?
C84 C91 C93 110.8(2) . . ?
C92 C91 C84 114.0(3) . . ?
C92 C91 H91 107.1(17) . . ?
C92 C91 C93 109.7(3) . . ?
C93 C91 H91 107.8(17) . . ?
C91 C92 H92A 111.6(17) . . ?
C91 C92 H92B 105(3) . . ?
C91 C92 H92C 109(3) . . ?
H92A C92 H92B 106(3) . . ?
H92A C92 H92C 113(3) . . ?
H92B C92 H92C 113(4) . . ?
C91 C93 H93A 112(2) . . ?
C91 C93 H93B 113(2) . . ?
C91 C93 H93C 103(2) . . ?
H93A C93 H93B 107(3) . . ?
H93A C93 H93C 108(3) . . ?
H93B C93 H93C 114(3) . . ?
C95 C94 C78 120.4(2) . . ?
C99 C94 C78 119.92(19) . . ?
C99 C94 C95 119.5(2) . . ?
C94 C95 C100 122.2(2) . . ?
C96 C95 C94 118.5(2) . . ?
C96 C95 C100 119.2(2) . . ?
C95 C96 H96 118.5(18) . . ?
C97 C96 C95 122.8(2) . . ?
C97 C96 H96 118.8(18) . . ?
C96 C97 C98 117.6(2) . . ?
C96 C97 C103 121.9(3) . . ?
C98 C97 C103 120.4(3) . . ?
C97 C98 H98 120.0(19) . . ?
C97 C98 C99 122.3(2) . . ?
C99 C98 H98 117.6(18) . . ?
C94 C99 C106 121.8(2) . . ?
C98 C99 C94 119.2(2) . . ?
C98 C99 C106 118.8(2) . . ?
C95 C100 H100 107.0(15) . . ?
C95 C100 C101 109.8(2) . . ?
C95 C100 C102 114.9(2) . . ?
C101 C100 H100 105.0(15) . . ?
C102 C100 H100 111.0(15) . . ?
C102 C100 C101 108.7(2) . . ?
C100 C101 H10A 113(2) . . ?
C100 C101 H10B 109(2) . . ?
C100 C101 H10C 107(3) . . ?
H10A C101 H10B 113(3) . . ?
H10A C101 H10C 110(3) . . ?
H10B C101 H10C 103(4) . . ?
C100 C102 H10D 109(2) . . ?
C100 C102 H10E 112(2) . . ?
C100 C102 H10F 110(2) . . ?
H10D C102 H10E 106(3) . . ?
H10D C102 H10F 113(3) . . ?
H10E C102 H10F 106(3) . . ?
C97 C103 H10G 91.5 . . ?
C97 C103 H103 109.2 . . ?
C97 C103 C109 107.9(3) . . ?
C104 C103 C97 116.7(4) . . ?
C104 C103 H10G 91.5 . . ?
C104 C103 H103 109.2 . . ?
C104 C103 C109 104.3(4) . . ?
C109 C103 H103 109.2 . . ?
C105 C103 C97 124.2(6) . . ?
C105 C103 H10G 91.5 . . ?
C105 C103 C104 118.9(6) . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C99 C106 H106 109.4(17) . . ?
C99 C106 C107 113.3(2) . . ?
C99 C106 C108 109.8(2) . . ?
C107 C106 H106 107.5(18) . . ?
C108 C106 H106 107.5(18) . . ?
C108 C106 C107 109.3(2) . . ?
C106 C107 H10K 110(2) . . ?
C106 C107 H10L 111(2) . . ?
C106 C107 H10M 109(2) . . ?
H10K C107 H10L 117(3) . . ?
H10K C107 H10M 103(3) . . ?
H10L C107 H10M 105(3) . . ?
C106 C108 H10N 112.5(18) . . ?
C106 C108 H10O 109(2) . . ?
C106 C108 H10P 113(2) . . ?
H10N C108 H10O 109(3) . . ?
H10N C108 H10P 107(3) . . ?
H10O C108 H10P 106(3) . . ?
N9 B2 C72 102.95(17) . . ?
N9 B2 C73 123.46(18) . . ?
C72 B2 C73 133.57(19) . . ?
C103 C109 H10Q 109.5 . . ?
C103 C109 H10R 109.5 . . ?
C103 C109 H10S 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
H10Q C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C103 C105 H10T 109.5 . . ?
C103 C105 H10U 109.5 . . ?
C103 C105 H10V 109.5 . . ?
H10T C105 H10U 109.5 . . ?
H10T C105 H10V 109.5 . . ?
H10U C105 H10V 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
N1 C1 C2 C3 0.5(5) . . . . ?
N2 N3 C7 N5 53.0(2) . . . . ?
N2 N3 C7 C8 -67.2(2) . . . . ?
N2 N3 C7 C13 172.45(16) . . . . ?
N2 N3 B1 C18 -172.42(18) . . . . ?
N2 N3 B1 C19 8.7(3) . . . . ?
N3 N2 C6 N4 -22.9(3) . . . . ?
N3 N2 C6 C3 174.64(18) . . . . ?
N3 C7 C8 C9 -39.2(3) . . . . ?
N3 C7 C8 C12 146.3(2) . . . . ?
N3 C7 C13 C14 -178.8(2) . . . . ?
N3 C7 C13 C18 2.1(2) . . . . ?
N4 N5 C7 N3 -48.4(2) . . . . ?
N4 N5 C7 C8 74.0(2) . . . . ?
N4 N5 C7 C13 -160.50(18) . . . . ?
N5 N4 C6 N2 26.6(3) . . . . ?
N5 N4 C6 C3 -170.18(19) . . . . ?
N5 C7 C8 C9 -157.2(2) . . . . ?
N5 C7 C8 C12 28.2(3) . . . . ?
N5 C7 C13 C14 -64.9(3) . . . . ?
N5 C7 C13 C18 116.0(2) . . . . ?
N6 C11 C12 C8 0.5(5) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C3 C6 -175.9(2) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C2 C3 C6 N2 -2.3(3) . . . . ?
C2 C3 C6 N4 -165.5(2) . . . . ?
C3 C4 C5 N1 1.6(4) . . . . ?
C4 C3 C6 N2 179.6(2) . . . . ?
C4 C3 C6 N4 16.4(3) . . . . ?
C5 N1 C1 C2 -2.1(5) . . . . ?
C6 N2 N3 C7 -18.5(3) . . . . ?
C6 N2 N3 B1 155.6(2) . . . . ?
C6 N4 N5 C7 13.1(3) . . . . ?
C6 C3 C4 C5 175.0(2) . . . . ?
C7 N3 B1 C18 1.8(2) . . . . ?
C7 N3 B1 C19 -177.10(18) . . . . ?
C7 C8 C9 C10 -176.3(2) . . . . ?
C7 C8 C12 C11 175.3(2) . . . . ?
C7 C13 C14 C15 179.7(2) . . . . ?
C7 C13 C18 C17 178.97(19) . . . . ?
C7 C13 C18 B1 -1.1(2) . . . . ?
C8 C7 C13 C14 59.7(3) . . . . ?
C8 C7 C13 C18 -119.37(19) . . . . ?
C8 C9 C10 N6 1.6(5) . . . . ?
C9 C8 C12 C11 0.6(4) . . . . ?
C10 N6 C11 C12 -0.5(5) . . . . ?
C11 N6 C10 C9 -0.5(5) . . . . ?
C12 C8 C9 C10 -1.5(4) . . . . ?
C13 C7 C8 C9 76.0(3) . . . . ?
C13 C7 C8 C12 -98.5(3) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C13 C18 B1 N3 -0.4(2) . . . . ?
C13 C18 B1 C19 178.4(2) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C13 C18 B1 179.8(2) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C16 C17 C18 B1 -178.9(2) . . . . ?
C17 C18 B1 N3 179.6(2) . . . . ?
C17 C18 B1 C19 -1.7(4) . . . . ?
C18 C13 C14 C15 -1.3(3) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C19 C20 C25 C26 77.3(3) . . . . ?
C19 C20 C25 C30 -106.8(2) . . . . ?
C19 C24 C40 C41 -96.9(3) . . . . ?
C19 C24 C40 C45 87.1(3) . . . . ?
C20 C19 C24 C23 -4.0(3) . . . . ?
C20 C19 C24 C40 176.0(2) . . . . ?
C20 C19 B1 N3 78.4(3) . . . . ?
C20 C19 B1 C18 -100.1(3) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C20 C25 C26 C27 178.4(2) . . . . ?
C20 C25 C26 C31 1.0(3) . . . . ?
C20 C25 C30 C29 -177.12(19) . . . . ?
C20 C25 C30 C37 0.1(3) . . . . ?
C21 C20 C25 C26 -98.4(3) . . . . ?
C21 C20 C25 C30 77.5(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C19 2.2(4) . . . . ?
C22 C23 C24 C40 -177.8(3) . . . . ?
C23 C24 C40 C41 83.1(3) . . . . ?
C23 C24 C40 C45 -92.9(3) . . . . ?
C24 C19 C20 C21 3.1(3) . . . . ?
C24 C19 C20 C25 -172.6(2) . . . . ?
C24 C19 B1 N3 -101.9(2) . . . . ?
C24 C19 B1 C18 79.6(3) . . . . ?
C24 C40 C41 C42 -177.97(19) . . . . ?
C24 C40 C41 C46 -0.6(3) . . . . ?
C24 C40 C45 C44 178.8(2) . . . . ?
C24 C40 C45 C52 1.6(3) . . . . ?
C25 C20 C21 C22 175.3(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C25 C26 C31 C32 79.2(3) . . . . ?
C25 C26 C31 C33 -156.2(2) . . . . ?
C25 C30 C37 C38 139.6(2) . . . . ?
C25 C30 C37 C39 -98.6(3) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C26 C25 C30 C37 176.1(2) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C26 C27 C28 C34 179.8(2) . . . . ?
C27 C26 C31 C32 -98.1(3) . . . . ?
C27 C26 C31 C33 26.5(3) . . . . ?
C27 C28 C29 C30 2.4(3) . . . . ?
C27 C28 C34 C35 -33.4(4) . . . . ?
C27 C28 C34 C36 93.1(3) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C28 C29 C30 C37 -178.6(2) . . . . ?
C29 C28 C34 C35 147.7(3) . . . . ?
C29 C28 C34 C36 -85.9(3) . . . . ?
C29 C30 C37 C38 -43.1(3) . . . . ?
C29 C30 C37 C39 78.7(3) . . . . ?
C30 C25 C26 C27 2.3(3) . . . . ?
C30 C25 C26 C31 -175.0(2) . . . . ?
C31 C26 C27 C28 176.2(2) . . . . ?
C34 C28 C29 C30 -178.6(2) . . . . ?
C40 C41 C42 C43 -1.0(3) . . . . ?
C40 C41 C46 C47 -91.6(3) . . . . ?
C40 C41 C46 C48 145.9(2) . . . . ?
C40 C45 C52 C53 -148.3(2) . . . . ?
C40 C45 C52 C54 88.8(3) . . . . ?
C41 C40 C45 C44 2.8(3) . . . . ?
C41 C40 C45 C52 -174.4(2) . . . . ?
C41 C42 C43 C44 2.9(4) . . . . ?
C41 C42 C43 C49 -177.9(2) . . . . ?
C42 C41 C46 C47 85.7(3) . . . . ?
C42 C41 C46 C48 -36.8(3) . . . . ?
C42 C43 C44 C45 -2.0(4) . . . . ?
C42 C43 C49 C50 145.8(3) . . . . ?
C42 C43 C49 C51 -90.9(3) . . . . ?
C43 C44 C45 C40 -0.8(3) . . . . ?
C43 C44 C45 C52 176.4(2) . . . . ?
C44 C43 C49 C50 -35.1(4) . . . . ?
C44 C43 C49 C51 88.3(3) . . . . ?
C44 C45 C52 C53 34.6(3) . . . . ?
C44 C45 C52 C54 -88.4(3) . . . . ?
C45 C40 C41 C42 -2.0(3) . . . . ?
C45 C40 C41 C46 175.41(19) . . . . ?
C46 C41 C42 C43 -178.4(2) . . . . ?
C49 C43 C44 C45 178.9(2) . . . . ?
B1 N3 C7 N5 -121.91(18) . . . . ?
B1 N3 C7 C8 117.9(2) . . . . ?
B1 N3 C7 C13 -2.4(2) . . . . ?
B1 C19 C20 C21 -177.2(2) . . . . ?
B1 C19 C20 C25 7.1(3) . . . . ?
B1 C19 C24 C23 176.4(2) . . . . ?
B1 C19 C24 C40 -3.7(3) . . . . ?
N7 C55 C56 C57 -1.1(4) . . . . ?
N8 N9 C61 N11 -53.5(2) . . . . ?
N8 N9 C61 C62 66.0(2) . . . . ?
N8 N9 C61 C71 -172.56(16) . . . . ?
N8 N9 B2 C72 172.02(18) . . . . ?
N8 N9 B2 C73 -9.3(3) . . . . ?
N9 N8 C60 N10 23.8(3) . . . . ?
N9 N8 C60 C57 -173.02(17) . . . . ?
N9 C61 C62 C63 38.5(3) . . . . ?
N9 C61 C62 C66 -145.2(2) . . . . ?
N9 C61 C71 C70 178.7(2) . . . . ?
N9 C61 C71 C72 -1.3(2) . . . . ?
N10 N11 C61 N9 48.7(2) . . . . ?
N10 N11 C61 C62 -73.5(2) . . . . ?
N10 N11 C61 C71 161.17(17) . . . . ?
N11 N10 C60 N8 -27.6(3) . . . . ?
N11 N10 C60 C57 168.41(18) . . . . ?
N11 C61 C62 C63 156.5(2) . . . . ?
N11 C61 C62 C66 -27.2(3) . . . . ?
N11 C61 C71 C70 64.3(3) . . . . ?
N11 C61 C71 C72 -115.73(19) . . . . ?
N12 C65 C66 C62 -0.2(4) . . . . ?
C55 N7 C59 C58 3.1(4) . . . . ?
C55 C56 C57 C58 2.9(3) . . . . ?
C55 C56 C57 C60 -175.7(2) . . . . ?
C56 C57 C58 C59 -1.7(3) . . . . ?
C56 C57 C60 N8 179.6(2) . . . . ?
C56 C57 C60 N10 -16.4(3) . . . . ?
C57 C58 C59 N7 -1.3(4) . . . . ?
C58 C57 C60 N8 1.1(3) . . . . ?
C58 C57 C60 N10 165.1(2) . . . . ?
C59 N7 C55 C56 -1.8(4) . . . . ?
C60 N8 N9 C61 18.3(2) . . . . ?
C60 N8 N9 B2 -155.45(19) . . . . ?
C60 N10 N11 C61 -12.7(3) . . . . ?
C60 C57 C58 C59 176.8(2) . . . . ?
C61 N9 B2 C72 -1.9(2) . . . . ?
C61 N9 B2 C73 176.78(18) . . . . ?
C61 C62 C63 C64 178.0(2) . . . . ?
C61 C62 C66 C65 -177.4(2) . . . . ?
C61 C71 C72 C67 179.50(18) . . . . ?
C61 C71 C72 B2 0.3(2) . . . . ?
C62 C61 C71 C70 -59.2(3) . . . . ?
C62 C61 C71 C72 120.76(19) . . . . ?
C62 C63 C64 N12 -1.0(5) . . . . ?
C63 C62 C66 C65 -1.0(4) . . . . ?
C64 N12 C65 C66 0.8(4) . . . . ?
C65 N12 C64 C63 -0.2(5) . . . . ?
C66 C62 C63 C64 1.5(4) . . . . ?
C67 C68 C69 C70 -0.1(4) . . . . ?
C67 C72 B2 N9 -178.1(2) . . . . ?
C67 C72 B2 C73 3.4(4) . . . . ?
C68 C67 C72 C71 -1.0(3) . . . . ?
C68 C67 C72 B2 178.0(2) . . . . ?
C68 C69 C70 C71 -1.4(3) . . . . ?
C69 C70 C71 C61 -178.3(2) . . . . ?
C69 C70 C71 C72 1.7(3) . . . . ?
C70 C71 C72 C67 -0.5(3) . . . . ?
C70 C71 C72 B2 -179.8(2) . . . . ?
C71 C61 C62 C63 -77.8(3) . . . . ?
C71 C61 C62 C66 98.5(2) . . . . ?
C71 C72 B2 N9 0.9(2) . . . . ?
C71 C72 B2 C73 -177.5(2) . . . . ?
C72 C67 C68 C69 1.3(3) . . . . ?
C73 C74 C75 C76 -0.5(3) . . . . ?
C73 C74 C79 C80 108.3(2) . . . . ?
C73 C74 C79 C84 -75.0(3) . . . . ?
C73 C78 C94 C95 94.9(2) . . . . ?
C73 C78 C94 C99 -90.7(2) . . . . ?
C74 C73 C78 C77 3.3(3) . . . . ?
C74 C73 C78 C94 -176.80(19) . . . . ?
C74 C73 B2 N9 -78.2(3) . . . . ?
C74 C73 B2 C72 100.0(3) . . . . ?
C74 C75 C76 C77 2.2(4) . . . . ?
C74 C79 C80 C81 179.34(19) . . . . ?
C74 C79 C80 C85 0.2(3) . . . . ?
C74 C79 C84 C83 179.3(2) . . . . ?
C74 C79 C84 C91 -2.7(3) . . . . ?
C75 C74 C79 C80 -76.3(3) . . . . ?
C75 C74 C79 C84 100.3(2) . . . . ?
C75 C76 C77 C78 -1.2(4) . . . . ?
C76 C77 C78 C73 -1.6(3) . . . . ?
C76 C77 C78 C94 178.5(2) . . . . ?
C77 C78 C94 C95 -85.2(3) . . . . ?
C77 C78 C94 C99 89.2(3) . . . . ?
C78 C73 C74 C75 -2.3(3) . . . . ?
C78 C73 C74 C79 173.00(18) . . . . ?
C78 C73 B2 N9 100.9(2) . . . . ?
C78 C73 B2 C72 -80.9(3) . . . . ?
C78 C94 C95 C96 177.26(19) . . . . ?
C78 C94 C95 C100 1.3(3) . . . . ?
C78 C94 C99 C98 -176.6(2) . . . . ?
C78 C94 C99 C106 -2.1(3) . . . . ?
C79 C74 C75 C76 -175.9(2) . . . . ?
C79 C80 C81 C82 0.5(3) . . . . ?
C79 C80 C85 C86 99.3(3) . . . . ?
C79 C80 C85 C87 -138.5(2) . . . . ?
C79 C84 C91 C92 159.0(2) . . . . ?
C79 C84 C91 C93 -76.7(3) . . . . ?
C80 C79 C84 C83 -4.0(3) . . . . ?
C80 C79 C84 C91 174.0(2) . . . . ?
C80 C81 C82 C83 -2.3(3) . . . . ?
C80 C81 C82 C88 177.4(2) . . . . ?
C81 C80 C85 C86 -79.8(3) . . . . ?
C81 C80 C85 C87 42.4(3) . . . . ?
C81 C82 C83 C84 0.9(3) . . . . ?
C81 C82 C88 C89 88.1(4) . . . . ?
C81 C82 C88 C90 -143.7(3) . . . . ?
C82 C83 C84 C79 2.3(3) . . . . ?
C82 C83 C84 C91 -175.8(2) . . . . ?
C83 C82 C88 C89 -92.2(4) . . . . ?
C83 C82 C88 C90 36.0(4) . . . . ?
C83 C84 C91 C92 -23.0(3) . . . . ?
C83 C84 C91 C93 101.3(3) . . . . ?
C84 C79 C80 C81 2.7(3) . . . . ?
C84 C79 C80 C85 -176.4(2) . . . . ?
C85 C80 C81 C82 179.7(2) . . . . ?
C88 C82 C83 C84 -178.8(2) . . . . ?
C94 C95 C96 C97 -2.0(3) . . . . ?
C94 C95 C100 C101 89.5(3) . . . . ?
C94 C95 C100 C102 -147.7(2) . . . . ?
C94 C99 C106 C107 143.7(2) . . . . ?
C94 C99 C106 C108 -93.8(3) . . . . ?
C95 C94 C99 C98 -2.2(3) . . . . ?
C95 C94 C99 C106 172.31(19) . . . . ?
C95 C96 C97 C98 0.3(4) . . . . ?
C95 C96 C97 C103 -176.5(3) . . . . ?
C96 C95 C100 C101 -86.5(3) . . . . ?
C96 C95 C100 C102 36.3(3) . . . . ?
C96 C97 C98 C99 0.5(4) . . . . ?
C96 C97 C103 C104 -24.8(6) . . . . ?
C96 C97 C103 C109 -141.7(4) . . . . ?
C96 C97 C103 C105 160.5(12) . . . . ?
C97 C98 C99 C94 0.5(4) . . . . ?
C97 C98 C99 C106 -174.2(2) . . . . ?
C98 C97 C103 C104 158.5(5) . . . . ?
C98 C97 C103 C109 41.6(5) . . . . ?
C98 C97 C103 C105 -16.2(13) . . . . ?
C98 C99 C106 C107 -41.7(3) . . . . ?
C98 C99 C106 C108 80.8(3) . . . . ?
C99 C94 C95 C96 2.9(3) . . . . ?
C99 C94 C95 C100 -173.11(19) . . . . ?
C100 C95 C96 C97 174.1(2) . . . . ?
C103 C97 C98 C99 177.3(3) . . . . ?
B2 N9 C61 N11 121.10(17) . . . . ?
B2 N9 C61 C62 -119.41(19) . . . . ?
B2 N9 C61 C71 2.0(2) . . . . ?
B2 C73 C74 C75 176.8(2) . . . . ?
B2 C73 C74 C79 -7.9(3) . . . . ?
B2 C73 C78 C77 -175.8(2) . . . . ?
B2 C73 C78 C94 4.1(3) . . . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.665
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.1(3)
2 -0.1(3)

