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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms038_2
_database_code_depnum_ccdc_archive 'CCDC 2062895'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-02-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H53.194 B Br0.741 Cl1.065 O0.194'
_chemical_formula_sum            'C42 H53.194 B Br0.741 Cl1.065 O0.194'
_chemical_formula_weight         669.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C172  H196  B4  Br4  Cl4  '
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.66460(10)
_cell_length_b                   18.22570(10)
_cell_length_c                   16.76660(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.8600(10)
_cell_angle_gamma                90
_cell_volume                     3722.76(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71953
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      79.1710
_cell_measurement_theta_min      4.3430
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1423
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 4 0.0700
-3 -11 -2 0.0502
2 -11 1 0.0670
-4 9 -2 0.0879
-7 3 -3 0.1174
-1 9 -7 0.0742
-6 4 8 0.0810
3 -3 8 0.0755
7 -4 -7 0.0761
-6 7 1 0.0948
-4 8 7 0.0745
1 4 10 0.0895
5 -3 5 0.0689
-2 11 5 0.0606
1 9 7 0.0764
1 -10 -6 0.0435
0 -9 -6 0.0575
0 11 3 0.0520
6 6 1 0.0800
-1 11 -2 0.0652
8 0 0 0.0655
0 8 -8 0.0730
5 6 -8 0.0968
-4 -2 10 0.0956
0 4 -10 0.0855
5 1 -10 0.0860
8 -2 -7 0.0780

_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6603 -1.7927 3.5173 -0.1062 -0.2477 0.9630
-2.6377 -10.8176 -1.6302 0.3833 0.9236 0.0089
1.7082 -11.4773 0.6754 0.2990 0.7254 0.6200
-4.1108 9.4541 -1.9991 -0.1816 -0.4449 -0.8770
-6.5214 3.0396 -3.4175 0.0659 0.1506 -0.9864
-0.6306 8.9598 -6.5605 -0.6525 -0.2723 -0.7072
-6.0864 3.7265 8.4191 0.7629 -0.5268 -0.3749
3.0791 -3.1175 8.1925 0.4339 -0.2950 0.8513
6.5905 -4.2033 -7.4163 -0.7141 0.4937 0.4963
-6.3898 7.2841 0.9745 0.2030 -0.3813 -0.9019
-3.8656 7.8449 7.4936 0.4500 -0.8328 -0.3225
0.8088 3.8908 9.5407 0.4323 -0.7945 0.4264
5.4595 -3.1511 5.3370 0.1190 -0.2122 0.9699
-1.6539 10.5491 4.8392 0.0728 -0.9487 -0.3077
1.1006 8.7231 6.5330 0.0774 -0.9871 0.1403
0.7336 -10.1612 -5.5427 -0.0761 0.9843 0.1590
-0.3956 -9.3793 -6.2165 -0.0778 0.9967 -0.0248
0.0332 11.3928 2.8043 -0.1779 -0.9506 -0.2544
6.3737 6.2334 1.3425 -0.4743 -0.6924 0.5438
-0.7383 11.4040 -2.3499 -0.4575 -0.6608 -0.5949
7.8490 -0.0158 0.2728 -0.4330 -0.2382 0.8694
-0.3624 8.0474 -7.5290 -0.7006 -0.1651 -0.6942
5.3302 6.1380 -7.7655 -0.9832 -0.1814 -0.0191
-4.3264 -1.8409 10.3193 0.9532 -0.2835 0.1055
0.3998 3.9400 -10.0041 -0.7728 0.2316 -0.5909
5.4388 0.9813 -9.7724 -0.9561 0.2838 0.0729
7.5527 -1.5234 -6.6419 -0.8036 0.2368 0.5461

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.932
_diffrn_reflns_theta_max         58.932
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_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    -59.00 -29.00   0.50    1.00    --  -44.13  89.00 -55.00   60
  2  ω     41.00  66.00   0.50    1.00    --   44.13 -89.00-171.00   50
  3  ω    -72.00 -47.00   0.50    4.00    --  -96.00  89.00 -55.00   50
  4  ω   -153.00-101.00   0.50    4.00    --  -96.00 -89.00-171.00  104
  5  ω     62.00  92.00   0.50    4.00    --  117.50 -89.00-171.00   60
  6  ω    125.00 178.00   0.50    4.00    --  117.50  89.00 -55.00  106
  7  ω    -25.00   8.00   0.50    1.00    --  -44.13  19.00   0.00   66
  8  ω    -85.00 -27.00   0.50    1.00    --  -44.13 140.00 -30.00  116
  9  ω    -25.00  33.00   0.50    1.00    --  -44.13  19.00  60.00  116
 10  ω    -37.00  18.00   0.50    1.00    --  -44.13  37.00-150.00  110
 11  ω     20.00  75.00   0.50    1.00    --   44.13 -99.00-120.00  110
 12  ω    -31.00  42.00   0.50    1.00    --   44.13 -37.00-180.00  146
 13  ω   -161.00-133.00   0.50    4.00    --  -96.00 -15.00  30.00   56
 14  ω   -116.00 -88.00   0.50    4.00    --  -96.00 -15.00  30.00   56
 15  ω    -51.00 -26.00   0.50    4.00    --  -96.00  45.00  90.00   50
 16  ω    112.00 146.00   0.50    4.00    --  117.50 125.00   0.00   68
 17  ω     46.00  93.00   0.50    4.00    --  117.50 -77.00  90.00   94
 18  ω     45.00  99.00   0.50    4.00    --  117.50 -94.00 -90.00  108
 19  ω    125.00 177.00   0.50    4.00    --  117.50  77.00  60.00  104
 20  ω     45.00  71.00   0.50    4.00    --  117.50 -61.00-180.00   52
 21  ω    127.00 173.00   0.50    4.00    --  117.50  77.00 -90.00   92
 22  ω    121.00 150.00   0.50    4.00    --  117.50 125.00  30.00   58
 23  ω     45.00  71.00   0.50    4.00    --  117.50 -61.00 -60.00   52
 24  ω     63.00  99.00   0.50    4.00    --  117.50 -94.00 -30.00   72
 25  ω    113.00 175.00   0.50    4.00    --  117.50 125.00 150.00  124
 26  ω    140.00 178.00   0.50    4.00    --  117.50  77.00-150.00   76
 27  ω     45.00  85.00   0.50    4.00    --  117.50 -77.00-120.00   80
 28  ω     50.00  87.00   0.50    4.00    --  117.50 -94.00 150.00   74
 29  ω    112.00 163.00   0.50    4.00    --  117.50  61.00 -30.00  102
 30  ω     45.00  70.00   0.50    4.00    --  117.50 -61.00-150.00   50
 31  ω     46.00  90.00   0.50    4.00    --  117.50-125.00   0.00   88
 32  ω     69.00  98.00   0.50    4.00    --  117.50 -94.00-150.00   58
 33  ω     45.00  70.00   0.50    4.00    --  117.50 -61.00 -30.00   50
 34  ω     58.00 102.00   0.50    4.00    --  117.50-125.00 120.00   88
 35  ω   -107.00 -81.00   0.50    1.00    --  -44.13 -37.00-180.00   52
 36  ω    -76.00 -38.00   0.50    1.00    --  -44.13 -37.00  60.00   76
 37  ω    -72.00 -43.00   0.50    1.00    --  -44.13 -37.00 120.00   58
 38  ω    -99.00 -73.00   0.50    1.00    --  -44.13 -37.00 120.00   52
 39  ω    -79.00 -35.00   0.50    1.00    --  -44.13 -37.00-180.00   88
 40  ω   -115.00 -89.00   0.50    1.00    --  -44.13 -37.00  60.00   52
 41  ω   -115.00 -36.00   0.50    1.00    --  -44.13 -19.00-120.00  158
 42  ω   -119.00 -77.00   0.50    1.00    --  -44.13 -37.00 -30.00   84
 43  ω    -74.00 -36.00   0.50    1.00    --  -44.13 -37.00 -30.00   76
 44  ω      5.00  33.00   0.50    1.00    --   44.13 -77.00  30.00   56
 45  ω     31.00  56.00   0.50    1.00    --   44.13  59.00-114.11   50
 46  ω     33.00  58.00   0.50    1.00    --   44.13  53.00 -51.02   50
 47  ω     31.00  56.00   0.50    1.00    --   44.13  60.00 163.04   50
 48  ω     31.00  56.00   0.50    1.00    --   44.13  60.00  12.46   50
 49  ω     31.00  56.00   0.50    1.00    --   44.13  60.00 -61.58   50
 50  ω     31.00  57.00   0.50    1.00    --   44.13  60.00 107.74   52
 51  ω     32.00  57.00   0.50    1.00    --   44.13  58.00  76.04   50
 52  ω     39.00  65.00   0.50    1.00    --   44.13 -77.00  30.00   52
 53  ω     31.00  57.00   0.50    1.00    --   44.13  60.00 -15.93   52
 54  ω     31.00  56.00   0.50    1.00    --   44.13  60.00-131.35   50
 55  ω     32.00  57.00   0.50    1.00    --   44.13  56.00  43.15   50
 56  ω     18.00  76.00   0.50    1.00    --   44.13 -99.00-180.00  116
 57  ω     33.00  58.00   0.50    1.00    --   44.13  53.00 172.86   50
 58  ω     33.00  59.00   0.50    1.00    --   44.13  54.00-122.51   52
 59  ω     31.00  56.00   0.50    1.00    --   44.13  60.00 134.78   50
 60  ω     31.00  56.00   0.50    1.00    --   44.13  60.00  58.29   50
 61  ω     31.00  56.00   0.50    1.00    --   44.13  59.00  44.85   50
 62  ω     32.00  57.00   0.50    1.00    --   44.13  57.00 -21.61   50
 63  ω     31.00  56.00   0.50    1.00    --   44.13  59.00-156.65   50
 64  ω     32.00  57.00   0.50    1.00    --   44.13  55.00  37.55   50
 65  ω     31.00  56.00   0.50    1.00    --   44.13  60.00  98.80   50
 66  ω     32.00  57.00   0.50    1.00    --   44.13  58.00 -34.72   50
 67  ω     31.00  56.00   0.50    1.00    --   44.13  59.00-167.39   50
 68  ω     31.00  57.00   0.50    1.00    --   44.13  60.00 -90.23   52
 69  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00 -91.43   50
 70  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  62.90   50
 71  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00 -61.88   50
 72  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-148.15   50
 73  ω   -111.00 -85.00   0.50    4.00    --  -96.00 -53.00 100.21   52
 74  ω   -110.00 -85.00   0.50    4.00    --  -96.00 -51.00 -77.60   50
 75  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  92.54   50
 76  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -56.00 162.40   52
 77  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -53.00  39.56   50
 78  ω   -163.00-137.00   0.50    4.00    --  -96.00 -53.00  39.56   52
 79  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -53.00  93.69   52
 80  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -54.00  49.06   50
 81  ω   -170.00-136.00   0.50    4.00    --  -96.00 -59.00-148.15   68
 82  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  -6.75   50
 83  ω   -159.00-133.00   0.50    4.00    --  -96.00 -56.00 -61.88   52
 84  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -55.00 -20.09   50
 85  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -55.00-112.81   50
 86  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  15.60   50
 87  ω   -119.00 -84.00   0.50    4.00    --  -96.00 -57.00  86.29   70
 88  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -45.15   52
 89  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00  79.65   52
 90  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00 158.39   50
 91  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -58.00 125.16   52
 92  ω   -163.00-137.00   0.50    4.00    --  -96.00 -58.00 158.39   52
 93  ω   -114.00 -84.00   0.50    4.00    --  -96.00 -58.00  22.64   60
 94  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00  -1.23   52
 95  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  38.14   50
 96  ω   -155.00-121.00   0.50    4.00    --  -96.00 -57.00 -35.89   68
 97  ω   -154.00-129.00   0.50    4.00    --  -96.00 -58.00  -6.75   50
 98  ω   -120.00 -84.00   0.50    4.00    --  -96.00 -56.00  28.72   72
 99  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00 129.07   50
100  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00 176.02   50
101  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-156.81   50
102  ω   -154.00-128.00   0.50    4.00    --  -96.00 -59.00 176.02   52
103  ω   -151.00-125.00   0.50    4.00    --  -96.00 -59.00-156.81   52
104  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -25.20   52
105  ω   -132.00 -84.00   0.50    4.00    --  -96.00 -56.00-131.54   96
106  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00 -74.40   50
107  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -55.00-171.82   52
108  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  75.06   50
109  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00-120.66   50
110  ω   -169.00-143.00   0.50    4.00    --  -96.00 -58.00  75.06   52
111  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 115.92   52
112  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-141.96   50
113  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00   5.96   50
114  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -35.89   52
115  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00 153.96   50
116  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -54.00 138.08   50
117  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00 -52.97   50
118  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00-102.94   50
119  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -53.00 177.21   52
120  ω    110.00 145.00   0.50    4.00    --  117.50  61.00 150.00   70
121  ω    110.00 136.00   0.50    4.00    --  117.50  61.00 -90.00   52
122  ω    110.00 153.00   0.50    4.00    --  117.50  45.00-150.00   86
123  ω    145.00 178.00   0.50    4.00    --  117.50  45.00 120.00   66
124  ω    108.00 134.00   0.50    4.00    --  117.50  45.00 120.00   52
125  ω    115.00 165.00   0.50    4.00    --  117.50  45.00  30.00  100
126  ω    150.00 178.00   0.50    4.00    --  117.50 125.00 -90.00   56
127  ω    112.00 145.00   0.50    4.00    --  117.50 125.00 -90.00   66
128  ω    153.00 178.00   0.50    4.00    --  117.50 125.00-180.00   50
129  ω    112.00 141.00   0.50    4.00    --  117.50 125.00-180.00   58
130  ω     46.00  99.00   0.50    4.00    --  117.50 -94.00  30.00  106
131  ω     48.00  99.00   0.50    4.00    --  117.50 -94.00-180.00  102
132  ω    109.00 135.00   0.50    4.00    --  117.50  45.00 150.00   52
133  ω    145.00 175.00   0.50    4.00    --  117.50  61.00-120.00   60
134  ω    114.00 139.00   0.50    4.00    --  117.50 125.00 -30.00   50
135  ω    111.00 137.00   0.50    4.00    --  117.50  61.00-120.00   52
136  ω     48.00  99.00   0.50    4.00    --  117.50 -94.00 -60.00  102
137  ω    109.00 158.00   0.50    4.00    --  117.50  45.00-120.00   98
138  ω    140.00 173.00   0.50    4.00    --  117.50  45.00-180.00   66
139  ω    109.00 152.00   0.50    4.00    --  117.50  45.00   0.00   86
140  ω    110.00 156.00   0.50    4.00    --  117.50  61.00-150.00   92
141  ω    108.00 134.00   0.50    4.00    --  117.50  45.00-180.00   52
142  ω    140.00 175.00   0.50    4.00    --  117.50  45.00 150.00   70
143  ω    108.00 134.00   0.50    4.00    --  117.50  45.00 -30.00   52
144  ω    109.00 135.00   0.50    4.00    --  117.50  45.00 -60.00   52
145  ω    108.00 155.00   0.50    4.00    --  117.50  45.00  90.00   94
146  ω    109.00 148.00   0.50    4.00    --  117.50  61.00-180.00   78
147  ω     45.00  99.00   0.50    4.00    --  117.50 -94.00   0.00  108
148  ω    143.00 174.00   0.50    4.00    --  117.50  61.00 120.00   62
149  ω    110.00 139.00   0.50    4.00    --  117.50  61.00 120.00   58
150  ω    144.00 175.00   0.50    4.00    --  117.50  61.00  90.00   62
151  ω    109.00 135.00   0.50    4.00    --  117.50  61.00  90.00   52
152  ω     46.00  99.00   0.50    4.00    --  117.50 -94.00  60.00  106
153  ω     45.00  99.00   0.50    4.00    --  117.50 -97.00 127.86  108
154  ω    111.00 163.00   0.50    4.00    --  117.50  61.00   0.00  104
155  ω    108.00 164.00   0.50    4.00    --  117.50  45.00  60.00  112
156  ω    141.00 172.00   0.50    4.00    --  117.50  45.00 -90.00   62
157  ω    108.00 134.00   0.50    4.00    --  117.50  45.00 -90.00   52
158  ω     74.00  99.00   0.50    4.00    --  117.50 -94.00  90.00   50
159  ω     73.00  99.00   0.50    4.00    --  117.50 -94.00-120.00   52
160  ω    144.00 174.00   0.50    4.00    --  117.50  61.00 -60.00   60
161  ω    112.00 137.00   0.50    4.00    --  117.50  61.00 -60.00   50
162  ω    112.00 168.00   0.50    4.00    --  117.50  61.00  30.00  112
163  ω    150.00 178.00   0.50    4.00    --  117.50  61.00 150.00   56
;
_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      -0.0574121000
_diffrn_orient_matrix_UB_12      -0.0308998000
_diffrn_orient_matrix_UB_13      0.0627837000
_diffrn_orient_matrix_UB_21      -0.0286747000
_diffrn_orient_matrix_UB_22      -0.0705362000
_diffrn_orient_matrix_UB_23      -0.0520781000
_diffrn_orient_matrix_UB_31      0.1089634000
_diffrn_orient_matrix_UB_32      -0.0348776000
_diffrn_orient_matrix_UB_33      0.0496830000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5223
_reflns_number_total             5346
_reflns_odcompleteness_completeness 96.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+8.7063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl2, O1}
3. Uiso/Uaniso restraints and constraints
Uanis(C18B) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C33B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C18B) = Uanis(C18A)
Uanis(Cl2) = Uanis(O1)
4. Others
 Sof(O1)=Sof(H2)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(Cl1)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(3)
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(4)
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16A(H16A), C16B(H16B), C19(H19), C28(H28), C31A(H31A), C31B(H31B),
 C34(H34)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C38(H38),
 C39(H39), C40(H40), C41(H41)
5.c Tetrahedral OH refined with riding coordinates:
 O1(H2)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32A(H32A,H32B,
 H32C), C33A(H33A,H33B,H33C), C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.33052(10) 0.60934(10) 0.42377(6) 0.0596(5) Uani 0.741(5) 1 d . . P A 1
Cl1 Cl 0.3567(6) 0.5785(4) 0.4223(4) 0.0454(15) Uani 0.259(5) 1 d . . P A 2
Cl2 Cl 0.59572(8) 0.64814(7) 0.50378(6) 0.0434(5) Uani 0.806(9) 1 d . . P B .
O1 O 0.59572(8) 0.64814(7) 0.50378(6) 0.0434(5) Uani 0.194(9) 1 d . . P B 2
H2 H 0.586008 0.690380 0.483009 0.052 Uiso 0.194(9) 1 calc R U P B 2
B1 B 0.5483(3) 0.6452(2) 0.5892(2) 0.0313(9) Uani 1 1 d . . . . .
C1 C 0.6008(2) 0.69640(17) 0.66753(18) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.7043(2) 0.68421(17) 0.72427(19) 0.0266(7) Uani 1 1 d . . . . .
C3 C 0.7374(3) 0.72915(18) 0.79380(19) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.806029 0.720234 0.833125 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6727(3) 0.78639(18) 0.80676(19) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.696062 0.815643 0.855298 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5743(3) 0.80114(17) 0.74940(19) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.531258 0.841724 0.757472 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5374(2) 0.75687(17) 0.67963(19) 0.0254(7) Uani 1 1 d . . . . .
C7 C 0.7815(3) 0.62473(19) 0.71244(19) 0.0315(8) Uani 1 1 d . . . . .
C8 C 0.7922(3) 0.55913(19) 0.7583(2) 0.0350(8) Uani 1 1 d . . . . .
C9 C 0.8660(3) 0.5060(2) 0.7471(2) 0.0467(10) Uani 1 1 d . . . . .
H9 H 0.872357 0.461645 0.777759 0.056 Uiso 1 1 calc R U . . .
C10 C 0.9296(4) 0.5151(3) 0.6939(3) 0.0573(12) Uani 1 1 d . . . . .
C11 C 0.9218(3) 0.5813(3) 0.6516(2) 0.0521(11) Uani 1 1 d . . . . .
H11 H 0.967679 0.589184 0.616058 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8486(3) 0.6373(2) 0.6595(2) 0.0354(8) Uani 1 1 d . . . . .
C13 C 0.7315(3) 0.5450(2) 0.8233(2) 0.0465(10) Uani 1 1 d . . . . .
H13 H 0.671993 0.582601 0.815329 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6771(4) 0.4693(2) 0.8155(4) 0.0733(15) Uani 1 1 d . . . . .
H14A H 0.733870 0.431338 0.830274 0.110 Uiso 1 1 calc R U . . .
H14B H 0.632713 0.461828 0.758308 0.110 Uiso 1 1 calc R U . . .
H14C H 0.629958 0.466431 0.853035 0.110 Uiso 1 1 calc R U . . .
C15 C 0.8085(4) 0.5555(3) 0.9110(3) 0.0728(15) Uani 1 1 d . . . . .
H15A H 0.768640 0.544552 0.952109 0.109 Uiso 1 1 calc R U . . .
H15B H 0.834614 0.606341 0.917758 0.109 Uiso 1 1 calc R U . . .
H15C H 0.871381 0.522246 0.919007 0.109 Uiso 1 1 calc R U . . .
C16A C 1.0305(17) 0.4757(14) 0.6769(10) 0.057(5) Uani 0.38(3) 1 d . U P C 3
H16A H 1.064022 0.506632 0.640902 0.068 Uiso 0.38(3) 1 calc R U P C 3
C17A C 0.9894(17) 0.4118(15) 0.637(2) 0.093(8) Uani 0.38(3) 1 d . U P C 3
H17A H 0.959409 0.381622 0.674446 0.139 Uiso 0.38(3) 1 calc R U P C 3
H17B H 1.048331 0.384820 0.622633 0.139 Uiso 0.38(3) 1 calc R U P C 3
H17C H 0.931165 0.423113 0.587038 0.139 Uiso 0.38(3) 1 calc R U P C 3
C18A C 1.114(4) 0.456(3) 0.756(3) 0.070(6) Uani 0.62(3) 1 d . . P C 3
H18A H 1.077187 0.437544 0.796263 0.106 Uiso 0.62(3) 1 calc R U P C 3
H18B H 1.158031 0.499137 0.778644 0.106 Uiso 0.62(3) 1 calc R U P C 3
H18C H 1.162808 0.417397 0.744942 0.106 Uiso 0.62(3) 1 calc R U P C 3
C16B C 0.9991(8) 0.4446(6) 0.6878(6) 0.040(2) Uani 0.62(3) 1 d . U P C 2
H16B H 0.969026 0.399815 0.708158 0.048 Uiso 0.62(3) 1 calc R U P C 2
C17B C 1.0031(9) 0.4358(6) 0.5956(8) 0.060(3) Uani 0.62(3) 1 d . . P C 2
H17D H 0.928244 0.431924 0.559272 0.090 Uiso 0.62(3) 1 calc R U P C 2
H17E H 1.044334 0.391371 0.590451 0.090 Uiso 0.62(3) 1 calc R U P C 2
H17F H 1.039409 0.478643 0.579554 0.090 Uiso 0.62(3) 1 calc R U P C 2
C18B C 1.117(7) 0.463(5) 0.742(5) 0.070(6) Uani 0.38(3) 1 d . U P C 2
H18D H 1.144761 0.506241 0.719093 0.106 Uiso 0.38(3) 1 calc R U P C 2
H18E H 1.165431 0.421502 0.743355 0.106 Uiso 0.38(3) 1 calc R U P C 2
H18F H 1.114054 0.474616 0.798956 0.106 Uiso 0.38(3) 1 calc R U P C 2
C19 C 0.8467(3) 0.7102(2) 0.6149(2) 0.0394(9) Uani 1 1 d . . . . .
H19 H 0.770566 0.730240 0.603590 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8734(3) 0.7037(3) 0.5318(2) 0.0558(12) Uani 1 1 d . . . . .
H20A H 0.950708 0.690203 0.541156 0.084 Uiso 1 1 calc R U . . .
H20B H 0.859695 0.750880 0.502700 0.084 Uiso 1 1 calc R U . . .
H20C H 0.826818 0.665890 0.498017 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9242(3) 0.7659(2) 0.6700(2) 0.0482(10) Uani 1 1 d . . . . .
H21A H 0.901090 0.774556 0.720449 0.072 Uiso 1 1 calc R U . . .
H21B H 0.921835 0.812144 0.639798 0.072 Uiso 1 1 calc R U . . .
H21C H 0.999302 0.746563 0.685115 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4328(3) 0.77724(17) 0.6155(2) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.3303(3) 0.75914(18) 0.6275(2) 0.0376(9) Uani 1 1 d . . . . .
C24 C 0.2362(3) 0.7818(2) 0.5675(3) 0.0535(11) Uani 1 1 d . . . . .
H24 H 0.166646 0.768982 0.574690 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2391(4) 0.8212(2) 0.4992(3) 0.0622(13) Uani 1 1 d . . . . .
C26 C 0.3408(4) 0.8380(2) 0.4882(2) 0.0531(11) Uani 1 1 d . . . . .
H26 H 0.344165 0.864887 0.440402 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4390(3) 0.81660(19) 0.5453(2) 0.0382(8) Uani 1 1 d . . . . .
C28 C 0.3201(3) 0.7185(2) 0.7036(3) 0.0463(10) Uani 1 1 d . . . . .
H28 H 0.391691 0.693363 0.728725 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2302(4) 0.6597(2) 0.6843(4) 0.0660(14) Uani 1 1 d . . . . .
H29A H 0.158030 0.683340 0.667611 0.099 Uiso 1 1 calc R U . . .
H29B H 0.235820 0.629676 0.733796 0.099 Uiso 1 1 calc R U . . .
H29C H 0.239311 0.628355 0.639114 0.099 Uiso 1 1 calc R U . . .
C30 C 0.2996(4) 0.7717(2) 0.7680(3) 0.0611(12) Uani 1 1 d . . . . .
H30A H 0.358450 0.808396 0.781673 0.092 Uiso 1 1 calc R U . . .
H30B H 0.298314 0.744632 0.818217 0.092 Uiso 1 1 calc R U . . .
H30C H 0.228968 0.796383 0.745533 0.092 Uiso 1 1 calc R U . . .
C31A C 0.1232(8) 0.8431(7) 0.4492(8) 0.051(3) Uani 0.556(19) 1 d . . P D 1
H31A H 0.078019 0.855815 0.487723 0.062 Uiso 0.556(19) 1 calc R U P D 1
C32A C 0.0710(18) 0.7730(19) 0.3936(16) 0.052(4) Uani 0.556(19) 1 d . . P D 1
H32A H 0.001874 0.787272 0.353694 0.078 Uiso 0.556(19) 1 calc R U P D 1
H32B H 0.056855 0.734003 0.429552 0.078 Uiso 0.556(19) 1 calc R U P D 1
H32C H 0.122420 0.755195 0.363650 0.078 Uiso 0.556(19) 1 calc R U P D 1
C33A C 0.1284(8) 0.9077(7) 0.3947(8) 0.081(5) Uani 0.556(19) 1 d . . P D 1
H33A H 0.165338 0.893155 0.352803 0.121 Uiso 0.556(19) 1 calc R U P D 1
H33B H 0.169520 0.947589 0.428498 0.121 Uiso 0.556(19) 1 calc R U P D 1
H33C H 0.053823 0.924382 0.367104 0.121 Uiso 0.556(19) 1 calc R U P D 1
C31B C 0.1500(11) 0.8430(8) 0.4169(9) 0.044(4) Uani 0.444(19) 1 d . . P D 4
H31B H 0.184450 0.858346 0.372502 0.052 Uiso 0.444(19) 1 calc R U P D 4
C32B C 0.0916(11) 0.9073(9) 0.4460(9) 0.085(6) Uani 0.444(19) 1 d . . P D 4
H32D H 0.055357 0.889817 0.487096 0.127 Uiso 0.444(19) 1 calc R U P D 4
H32E H 0.036639 0.928121 0.398429 0.127 Uiso 0.444(19) 1 calc R U P D 4
H32F H 0.145487 0.945159 0.471021 0.127 Uiso 0.444(19) 1 calc R U P D 4
C33B C 0.072(3) 0.791(3) 0.390(3) 0.097(15) Uani 0.444(19) 1 d . U P D 4
H33D H 0.105446 0.748013 0.370211 0.145 Uiso 0.444(19) 1 calc R U P D 4
H33E H 0.013476 0.810342 0.343862 0.145 Uiso 0.444(19) 1 calc R U P D 4
H33F H 0.042051 0.775859 0.435049 0.145 Uiso 0.444(19) 1 calc R U P D 4
C34 C 0.5487(3) 0.8403(2) 0.5326(2) 0.0433(9) Uani 1 1 d . . . . .
H34 H 0.604783 0.803262 0.560804 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5479(4) 0.8425(3) 0.4408(3) 0.0672(13) Uani 1 1 d . . . . .
H35A H 0.501283 0.883030 0.413055 0.101 Uiso 1 1 calc R U . . .
H35B H 0.519113 0.796069 0.414153 0.101 Uiso 1 1 calc R U . . .
H35C H 0.622907 0.849879 0.436684 0.101 Uiso 1 1 calc R U . . .
C36 C 0.5839(4) 0.9147(2) 0.5743(3) 0.0546(11) Uani 1 1 d . . . . .
H36A H 0.654040 0.929421 0.564963 0.082 Uiso 1 1 calc R U . . .
H36B H 0.592375 0.910522 0.633969 0.082 Uiso 1 1 calc R U . . .
H36C H 0.527941 0.951609 0.550499 0.082 Uiso 1 1 calc R U . . .
C37 C 0.4531(3) 0.58995(18) 0.5953(2) 0.0364(8) Uani 1 1 d . . . . .
C38 C 0.4608(3) 0.5590(2) 0.6722(3) 0.0452(9) Uani 1 1 d . . . . .
H38 H 0.517326 0.575639 0.718407 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3891(4) 0.5041(2) 0.6851(3) 0.0639(13) Uani 1 1 d . . . . .
H39 H 0.397450 0.484155 0.738854 0.077 Uiso 1 1 calc R U . . .
C40 C 0.3078(4) 0.4802(2) 0.6195(4) 0.0674(14) Uani 1 1 d . . . . .
H40 H 0.259258 0.442904 0.627342 0.081 Uiso 1 1 calc R U . . .
C41 C 0.2949(4) 0.5092(2) 0.5422(3) 0.0607(12) Uani 1 1 d . . . . .
H41 H 0.237962 0.491952 0.496558 0.073 Uiso 1 1 calc R U . . .
C42 C 0.3664(3) 0.5646(2) 0.5307(3) 0.0506(10) Uani 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
Br1 C42 1.908(4) . ?
Cl1 C42 1.805(8) . ?
Cl2 B1 1.698(4) . ?
B1 C1 1.600(5) . ?
B1 C37 1.595(5) . ?
C1 C2 1.411(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.509(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.392(4) . ?
C6 C22 1.507(4) . ?
C7 C8 1.408(5) . ?
C7 C12 1.405(5) . ?
C8 C9 1.393(5) . ?
C8 C13 1.517(5) . ?
C9 C10 1.365(6) . ?
C10 C11 1.390(7) . ?
C10 C16A 1.559(13) . ?
C10 C16B 1.576(9) . ?
C11 C12 1.409(5) . ?
C12 C19 1.521(5) . ?
C13 C14 1.532(6) . ?
C13 C15 1.539(6) . ?
C16A C17A 1.37(4) . ?
C16A C18A 1.50(5) . ?
C16B C17B 1.57(2) . ?
C16B C18B 1.56(8) . ?
C19 C20 1.526(5) . ?
C19 C21 1.534(5) . ?
C22 C23 1.407(5) . ?
C22 C27 1.398(5) . ?
C23 C24 1.395(5) . ?
C23 C28 1.512(6) . ?
C24 C25 1.362(7) . ?
C25 C26 1.384(7) . ?
C25 C31A 1.530(10) . ?
C25 C31B 1.576(12) . ?
C26 C27 1.401(5) . ?
C27 C34 1.524(5) . ?
C28 C29 1.533(5) . ?
C28 C30 1.526(6) . ?
C31A C32A 1.61(3) . ?
C31A C33A 1.50(2) . ?
C31B C32B 1.54(3) . ?
C31B C33B 1.36(4) . ?
C34 C35 1.537(5) . ?
C34 C36 1.535(6) . ?
C37 C38 1.386(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.407(6) . ?
C39 C40 1.357(7) . ?
C40 C41 1.367(7) . ?
C41 C42 1.404(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 Cl2 120.7(3) . . ?
C37 B1 Cl2 121.4(3) . . ?
C37 B1 C1 117.9(3) . . ?
C2 C1 B1 124.2(3) . . ?
C6 C1 B1 116.7(3) . . ?
C6 C1 C2 119.1(3) . . ?
C1 C2 C7 122.7(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 118.3(3) . . ?
C4 C3 C2 121.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C22 120.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C22 119.0(3) . . ?
C8 C7 C2 120.5(3) . . ?
C12 C7 C2 119.4(3) . . ?
C12 C7 C8 119.9(3) . . ?
C7 C8 C13 122.9(3) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 C13 118.0(3) . . ?
C10 C9 C8 122.8(4) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C16A 136.3(10) . . ?
C9 C10 C16B 112.6(6) . . ?
C11 C10 C16A 104.7(11) . . ?
C11 C10 C16B 129.6(6) . . ?
C10 C11 C12 122.5(4) . . ?
C7 C12 C11 117.9(4) . . ?
C7 C12 C19 121.5(3) . . ?
C11 C12 C19 120.5(3) . . ?
C8 C13 C14 113.4(4) . . ?
C8 C13 C15 110.6(3) . . ?
C14 C13 C15 110.2(4) . . ?
C17A C16A C10 105(2) . . ?
C17A C16A C18A 108(3) . . ?
C18A C16A C10 112(2) . . ?
C17B C16B C10 108.5(9) . . ?
C18B C16B C10 104(3) . . ?
C18B C16B C17B 109(3) . . ?
C12 C19 C20 113.8(3) . . ?
C12 C19 C21 111.1(3) . . ?
C20 C19 C21 109.7(3) . . ?
C23 C22 C6 120.4(3) . . ?
C27 C22 C6 119.1(3) . . ?
C27 C22 C23 120.4(3) . . ?
C22 C23 C28 122.0(3) . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 C28 120.0(3) . . ?
C25 C24 C23 123.3(4) . . ?
C24 C25 C26 117.9(4) . . ?
C24 C25 C31A 110.9(7) . . ?
C24 C25 C31B 133.8(7) . . ?
C26 C25 C31A 131.1(7) . . ?
C26 C25 C31B 107.3(7) . . ?
C25 C26 C27 122.1(4) . . ?
C22 C27 C26 118.4(4) . . ?
C22 C27 C34 121.7(3) . . ?
C26 C27 C34 119.9(4) . . ?
C23 C28 C29 113.2(4) . . ?
C23 C28 C30 110.9(3) . . ?
C30 C28 C29 109.5(3) . . ?
C25 C31A C32A 106.9(12) . . ?
C33A C31A C25 110.0(10) . . ?
C33A C31A C32A 110.3(14) . . ?
C32B C31B C25 101.9(11) . . ?
C33B C31B C25 113(2) . . ?
C33B C31B C32B 106(3) . . ?
C27 C34 C35 113.0(3) . . ?
C27 C34 C36 110.5(3) . . ?
C36 C34 C35 110.7(3) . . ?
C38 C37 B1 117.0(3) . . ?
C38 C37 C42 115.3(4) . . ?
C42 C37 B1 127.5(4) . . ?
C37 C38 C39 123.3(4) . . ?
C40 C39 C38 118.8(5) . . ?
C39 C40 C41 120.8(4) . . ?
C40 C41 C42 119.6(4) . . ?
C37 C42 Br1 121.5(3) . . ?
C37 C42 Cl1 123.9(4) . . ?
C37 C42 C41 122.2(4) . . ?
C41 C42 Br1 116.1(3) . . ?
C41 C42 Cl1 111.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.674
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_ms051v2
_database_code_depnum_ccdc_archive 'CCDC 2081435'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-05-02 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H53 B'
_chemical_formula_sum            'C42 H53 B'
_chemical_formula_weight         568.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168  H212  B4  '
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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.61817(14)
_cell_length_b                   25.11861(17)
_cell_length_c                   8.47933(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3539.49(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34701
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      79.4110
_cell_measurement_theta_min      3.4780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 -1 0.0429
0 2 -1 0.0318
1 0 0 0.0589
-1 0 0 0.0598
-1 2 1 0.0522
1 -1 0 0.0581
-1 -3 1 0.0520
3 2 -1 0.0502
-3 -2 1 0.0598
-3 2 -1 0.0451
3 3 -2 0.0431
-2 1 -1 0.0421
0 1 -1 0.0292
-3 1 -3 0.0332
-2 -1 -2 0.0389
0 -1 -3 0.0375
-3 -1 -1 0.0520
0 -1 -1 0.0419
2 2 1 0.0482
1 2 1 0.0435
0 3 2 0.0452
-1 -2 -1 0.0519
0 -1 0 0.0642
0 1 0 0.0322
-2 3 0 0.0444
-1 1 0 0.0459
0 -3 1 0.0497
-3 3 1 0.0526
1 2 0 0.0491
-2 -3 0 0.0673
-1 3 0 0.0393
1 3 -1 0.0404
-3 1 0 0.0551
1 -2 3 0.0324
3 -1 1 0.0542
-3 -2 3 0.0536
3 2 0 0.0540
1 -2 1 0.0457
-2 4 1 0.0486

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.065
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
-3.0000 2.9999 -0.9999 -0.3234 0.0785 0.1828
0.0001 2.0000 -1.0000 -0.2045 0.0323 -0.0719
1.0000 0.0001 -0.0000 0.0311 0.0030 -0.0873
-1.0000 -0.0001 0.0000 -0.0311 -0.0030 0.0873
-1.0001 2.0000 1.0001 0.0714 0.1859 0.1303
1.0000 -1.0000 -0.0000 0.0566 -0.0523 -0.0801
-1.0001 -3.0001 1.0001 0.1989 -0.0906 0.1664
3.0002 2.0001 -1.0002 -0.1111 0.0413 -0.3337
-3.0002 -2.0001 1.0002 0.1111 -0.0413 0.3337
-3.0000 1.9999 -0.9999 -0.2979 0.0232 0.1900
3.0003 3.0002 -2.0002 -0.2902 0.0183 -0.3984
-2.0000 0.9999 -1.0000 -0.2413 -0.0291 0.1099
0.0001 1.0000 -1.0000 -0.1790 -0.0230 -0.0646
-2.9999 0.9999 -3.0000 -0.5794 -0.1888 0.0824
-2.0000 -1.0001 -2.0000 -0.3438 -0.2180 0.0669
0.0002 -1.0000 -3.0001 -0.4350 -0.2903 -0.1651
-3.0001 -1.0001 -0.9999 -0.2214 -0.1427 0.2117
0.0001 -1.0000 -1.0000 -0.1280 -0.1336 -0.0502
2.0000 2.0001 1.0000 0.1648 0.1950 -0.1316
1.0000 2.0001 1.0000 0.1336 0.1920 -0.0443
-0.0001 3.0000 2.0001 0.2305 0.3226 0.0932
-1.0000 -2.0001 -1.0000 -0.1336 -0.1920 0.0443
-0.0000 -1.0000 -0.0000 0.0255 -0.0553 0.0072
0.0000 1.0000 0.0000 -0.0255 0.0553 -0.0072
-2.0000 2.9999 0.0001 -0.1388 0.1599 0.1529
-1.0000 1.0000 0.0000 -0.0566 0.0523 0.0801
-0.0001 -3.0000 1.0000 0.2300 -0.0876 0.0791
-3.0002 2.9999 1.0002 -0.0164 0.2352 0.2977
1.0001 2.0001 -0.0000 -0.0199 0.1136 -0.1017
-2.0001 -3.0001 0.0001 0.0143 -0.1719 0.1962
-1.0000 3.0000 0.0001 -0.1077 0.1629 0.0657
1.0001 3.0001 -1.0001 -0.1989 0.0906 -0.1664
-3.0001 0.9999 0.0001 -0.1189 0.0463 0.2547
0.9998 -2.0000 3.0001 0.5427 0.1274 0.0994
3.0000 -0.9999 0.9999 0.2724 0.0321 -0.1972
-3.0003 -2.0002 3.0002 0.4182 0.1154 0.4486
3.0001 2.0001 -0.0001 0.0424 0.1197 -0.2763
1.0000 -2.0000 1.0000 0.2357 -0.0292 -0.0154
-2.0001 3.9999 1.0001 -0.0108 0.2935 0.2032

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            80754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        63.683
_diffrn_reflns_theta_max         63.683
_diffrn_reflns_theta_min         3.519
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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     42.00 123.00   0.50    7.50    --   49.83  26.00  86.00  162
  2  ω    -80.00 -18.00   0.50   20.00    --  -90.00  99.00 -99.00  124
  3  ω    104.00 178.00   0.50   20.00    --  111.50  26.00  86.00  148
  4  ω     41.00 109.00   0.50   20.00    --  111.50-119.00  72.00  136
  5  ω    -26.00  24.00   0.50    7.50    --  -49.83  19.00-180.00  100
  6  ω   -122.00 -73.00   0.50    7.50    --  -49.83-125.00  30.00   98
  7  ω    -22.00  26.00   0.50    7.50    --   49.83 -19.00-180.00   96
  8  ω    -22.00  26.00   0.50    7.50    --   49.83 -19.00 150.00   96
  9  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00 -60.00   60
 10  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00  60.00   60
 11  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00-180.00   60
 12  ω    102.00 178.00   0.50   20.00    --  111.50  45.00-180.00  152
 13  ω     41.00 106.00   0.50   20.00    --  111.50 -99.00 153.00  130
 14  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00  30.00   60
 15  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00 -90.00   60
 16  ω     41.00 106.00   0.50   20.00    --  111.50 -77.00 150.00  130
 17  ω     41.00 111.00   0.50   20.00    --  111.50-125.00 -30.00  140
 18  ω     41.00 105.00   0.50   20.00    --  111.50 -94.00 120.00  128
 19  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00-150.00   60
 20  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00  30.00  186
 21  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00-150.00  186
 22  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00 -60.00  186
 23  ω     42.00 122.00   0.50    7.50    --   49.83  37.00 150.00  160
 24  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00 150.00  184
 25  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00  90.00  184
 26  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00  30.00  184
 27  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00-120.00  184
 28  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00 -90.00  184
 29  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00 -30.00  184
 30  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00-180.00  184
 31  ω    104.00 178.00   0.50   20.00    --  111.50  15.00 150.00  148
 32  ω    104.00 178.00   0.50   20.00    --  111.50  15.00  30.00  148
 33  ω     41.00 160.00   0.50   20.00    --  111.50   0.00   0.00  238
 34  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00 -30.00   60
 35  ω     41.00 105.00   0.50   20.00    --  111.50 -94.00   0.00  128
 36  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00 -30.00  186
 37  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00 150.00  186
 38  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00  90.00  186
 39  ω     34.00  95.00   0.50    7.50    --   49.83-125.00  60.00  122
 40  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00-150.00  184
 41  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00 -60.00  184
 42  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00 120.00  184
 43  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00   0.00  184
 44  ω   -161.00 -69.00   0.50   20.00    --  -90.00 -77.00  60.00  184
 45  ω     41.00 111.00   0.50   20.00    --  111.50-125.00 -60.00  140
 46  ω     91.00 178.00   0.50   20.00    --  111.50  77.00 -90.00  174
 47  ω     41.00  71.00   0.50   20.00    --  111.50 -61.00 150.00   60
 48  ω     41.00 105.00   0.50   20.00    --  111.50 -94.00  60.00  128
 49  ω     97.00 178.00   0.50   20.00    --  111.50  61.00  30.00  162
 50  ω    102.00 178.00   0.50   20.00    --  111.50  45.00-150.00  152
 51  ω     97.00 178.00   0.50   20.00    --  111.50  61.00 150.00  162
 52  ω   -122.00 -29.00   0.50    7.50    --  -49.83 -77.00-120.00  186
 53  ω    -86.00 -13.00   0.50    7.50    --  -49.83 125.00  30.00  146
 54  ω     42.00 122.00   0.50    7.50    --   49.83  37.00 -60.00  160
 55  ω     42.00 122.00   0.50    7.50    --   49.83  37.00-150.00  160
 56  ω     41.00 111.00   0.50   20.00    --  111.50-125.00   0.00  140
 57  ω     97.00 178.00   0.50   20.00    --  111.50  61.00 -30.00  162
 58  ω     41.00 111.00   0.50   20.00    --  111.50-125.00 -90.00  140
 59  ω    102.00 127.00   0.50   20.00    --  111.50  45.00-120.00   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      0.0311375000
_diffrn_orient_matrix_UB_12      -0.0255115000
_diffrn_orient_matrix_UB_13      0.1535100000
_diffrn_orient_matrix_UB_21      0.0030154000
_diffrn_orient_matrix_UB_22      0.0553020000
_diffrn_orient_matrix_UB_23      0.0783398000
_diffrn_orient_matrix_UB_31      -0.0872847000
_diffrn_orient_matrix_UB_32      -0.0072111000
_diffrn_orient_matrix_UB_33      0.0574249000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2615
_reflns_number_total             2989
_reflns_odcompleteness_completeness 89.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+2.0304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
3.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
C1 C 0.46305(12) 0.750000 0.4835(2) 0.0196(4) Uani 1 2 d S T P . .
C2 C 0.48980(8) 0.70149(5) 0.54779(16) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.54242(8) 0.70209(5) 0.67599(16) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.5615(10) 0.6679(7) 0.7194(19) 0.025(4) Uiso 1 1 d . . . . .
C4 C 0.56840(12) 0.750000 0.7395(2) 0.0207(4) Uani 1 2 d S T P . .
H4 H 0.6022(14) 0.750000 0.829(3) 0.021(6) Uiso 1 2 d S . P . .
C5 C 0.46036(9) 0.64970(5) 0.47916(17) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.39202(9) 0.62470(6) 0.54237(18) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.36625(9) 0.57645(6) 0.47750(19) 0.0273(4) Uani 1 1 d . . . . .
H7 H 0.3173(11) 0.5579(7) 0.525(2) 0.033(4) Uiso 1 1 d . . . . .
C8 C 0.40526(10) 0.55267(6) 0.35210(19) 0.0280(4) Uani 1 1 d . . . . .
C9 C 0.47215(10) 0.57804(6) 0.29042(19) 0.0281(4) Uani 1 1 d . . . . .
H9 H 0.5005(11) 0.5638(7) 0.203(2) 0.035(5) Uiso 1 1 d . . . . .
C10 C 0.50109(9) 0.62615(5) 0.35119(17) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.34522(9) 0.64806(6) 0.67977(19) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.3703(10) 0.6822(7) 0.7053(18) 0.023(4) Uiso 1 1 d . . . . .
C12 C 0.25709(11) 0.65773(8) 0.6343(2) 0.0390(4) Uani 1 1 d . . . . .
H12A H 0.2544(13) 0.6841(9) 0.536(3) 0.058 Uiso 1 1 d . U . . .
H12B H 0.2284(14) 0.6724(9) 0.734(3) 0.058 Uiso 1 1 d . U . . .
H12C H 0.2291(13) 0.6221(9) 0.603(3) 0.058 Uiso 1 1 d . U . . .
C13 C 0.35155(13) 0.61302(8) 0.8257(2) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.3265(14) 0.5757(10) 0.802(3) 0.063 Uiso 1 1 d . U . . .
H13B H 0.3240(14) 0.6303(9) 0.921(3) 0.063 Uiso 1 1 d . U . . .
H13C H 0.4078(15) 0.6080(9) 0.863(3) 0.063 Uiso 1 1 d . U . . .
C14 C 0.37460(11) 0.50032(6) 0.2834(2) 0.0333(4) Uani 1 1 d . . . . .
H14 H 0.3283(13) 0.4883(9) 0.354(3) 0.054(6) Uiso 1 1 d . . . . .
C15 C 0.33984(14) 0.50838(8) 0.1203(3) 0.0510(6) Uani 1 1 d . . . . .
H15A H 0.2936(16) 0.5340(11) 0.127(3) 0.076 Uiso 1 1 d . U . . .
H15B H 0.3183(15) 0.4736(10) 0.073(3) 0.076 Uiso 1 1 d . U . . .
H15C H 0.3878(15) 0.5249(10) 0.046(3) 0.076 Uiso 1 1 d . U . . .
C16 C 0.43893(14) 0.45789(7) 0.2821(3) 0.0471(5) Uani 1 1 d . . . . .
H16A H 0.4846(15) 0.4697(10) 0.205(3) 0.071 Uiso 1 1 d . U . . .
H16B H 0.4148(15) 0.4234(10) 0.243(3) 0.071 Uiso 1 1 d . U . . .
H16C H 0.4599(15) 0.4524(9) 0.392(3) 0.071 Uiso 1 1 d . U . . .
C17 C 0.57608(10) 0.65067(6) 0.27943(19) 0.0280(4) Uani 1 1 d . . . . .
H17 H 0.5848(10) 0.6852(7) 0.327(2) 0.029(4) Uiso 1 1 d . . . . .
C18 C 0.65042(11) 0.61652(8) 0.3138(2) 0.0414(5) Uani 1 1 d . . . . .
H18A H 0.657336 0.612983 0.428091 0.062 Uiso 1 1 calc R U . . .
H18B H 0.698148 0.633552 0.268372 0.062 Uiso 1 1 calc R U . . .
H18C H 0.643339 0.581168 0.266891 0.062 Uiso 1 1 calc R U . . .
C19 C 0.56621(11) 0.65953(8) 0.1022(2) 0.0388(4) Uani 1 1 d . . . . .
H19A H 0.562006 0.625042 0.048783 0.058 Uiso 1 1 calc R U . . .
H19B H 0.612978 0.678925 0.061507 0.058 Uiso 1 1 calc R U . . .
H19C H 0.517304 0.680307 0.082585 0.058 Uiso 1 1 calc R U . . .
C20 C 0.38479(13) 0.750000 0.1720(3) 0.0278(5) Uani 1 2 d S T P . .
C21 C 0.37248(15) 0.750000 0.0080(3) 0.0371(6) Uani 1 2 d S T P . .
H21 H 0.4183(19) 0.750000 -0.068(4) 0.052(8) Uiso 1 2 d S . P . .
C22 C 0.29404(14) 0.750000 -0.0411(3) 0.0314(5) Uani 1 2 d S T P . .
H22 H 0.2823(15) 0.750000 -0.156(3) 0.032(6) Uiso 1 2 d S . P . .
C23 C 0.22919(14) 0.750000 0.0658(3) 0.0321(5) Uani 1 2 d S T P . .
H23 H 0.1723(18) 0.750000 0.026(3) 0.047(8) Uiso 1 2 d S . P . .
C24 C 0.24089(15) 0.750000 0.2257(3) 0.0348(6) Uani 1 2 d S T P . .
H24 H 0.1957(18) 0.750000 0.300(3) 0.048(8) Uiso 1 2 d S . P . .
C25 C 0.32145(13) 0.750000 0.2772(3) 0.0254(5) Uani 1 2 d S T P . .
B1 B 0.40256(15) 0.750000 0.3410(3) 0.0221(5) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4069(17) 7_575 ?
C1 C2 1.4069(17) . ?
C1 B1 1.572(3) . ?
C2 C3 1.395(2) . ?
C2 C5 1.5069(19) . ?
C3 H3 0.987(17) . ?
C3 C4 1.3875(17) . ?
C4 H4 0.95(2) . ?
C5 C6 1.404(2) . ?
C5 C10 1.409(2) . ?
C6 C7 1.398(2) . ?
C6 C11 1.519(2) . ?
C7 H7 1.020(18) . ?
C7 C8 1.381(2) . ?
C8 C9 1.384(2) . ?
C8 C14 1.526(2) . ?
C9 H9 0.951(19) . ?
C9 C10 1.399(2) . ?
C10 C17 1.518(2) . ?
C11 H11 0.977(17) . ?
C11 C12 1.534(2) . ?
C11 C13 1.522(2) . ?
C12 H12A 1.06(2) . ?
C12 H12B 1.04(2) . ?
C12 H12C 1.04(2) . ?
C13 H13A 1.05(2) . ?
C13 H13B 1.02(2) . ?
C13 H13C 0.99(2) . ?
C14 H14 1.02(2) . ?
C14 C15 1.513(3) . ?
C14 C16 1.510(3) . ?
C15 H15A 1.00(3) . ?
C15 H15B 1.02(3) . ?
C15 H15C 1.10(3) . ?
C16 H16A 1.04(3) . ?
C16 H16B 1.01(3) . ?
C16 H16C 1.00(3) . ?
C17 H17 0.967(18) . ?
C17 C18 1.532(2) . ?
C17 C19 1.528(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(3) . ?
C20 C25 1.380(3) . ?
C20 B1 1.463(3) . ?
C21 H21 1.00(3) . ?
C21 C22 1.368(3) . ?
C22 H22 0.99(3) . ?
C22 C23 1.408(4) . ?
C23 H23 1.00(3) . ?
C23 C24 1.370(3) . ?
C24 H24 0.98(3) . ?
C24 C25 1.408(3) . ?
C25 B1 1.452(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 C1 C2 120.00(18) 7_575 . ?
C2 C1 B1 120.00(9) . . ?
C2 C1 B1 120.00(9) 7_575 . ?
C1 C2 C5 119.70(13) . . ?
C3 C2 C1 119.38(13) . . ?
C3 C2 C5 120.91(12) . . ?
C2 C3 H3 118.8(9) . . ?
C4 C3 C2 120.47(13) . . ?
C4 C3 H3 120.7(9) . . ?
C3 C4 C3 120.30(19) . 7_575 ?
C3 C4 H4 119.82(10) 7_575 . ?
C3 C4 H4 119.82(10) . . ?
C6 C5 C2 120.09(13) . . ?
C6 C5 C10 119.65(13) . . ?
C10 C5 C2 120.26(13) . . ?
C5 C6 C11 122.30(13) . . ?
C7 C6 C5 119.03(14) . . ?
C7 C6 C11 118.68(14) . . ?
C6 C7 H7 118.9(10) . . ?
C8 C7 C6 122.28(15) . . ?
C8 C7 H7 118.8(10) . . ?
C7 C8 C9 117.96(14) . . ?
C7 C8 C14 120.66(15) . . ?
C9 C8 C14 121.38(15) . . ?
C8 C9 H9 121.4(11) . . ?
C8 C9 C10 122.32(15) . . ?
C10 C9 H9 116.3(11) . . ?
C5 C10 C17 122.20(13) . . ?
C9 C10 C5 118.76(14) . . ?
C9 C10 C17 119.03(14) . . ?
C6 C11 H11 106.8(9) . . ?
C6 C11 C12 110.94(14) . . ?
C6 C11 C13 111.38(13) . . ?
C12 C11 H11 108.9(9) . . ?
C13 C11 H11 107.3(9) . . ?
C13 C11 C12 111.22(15) . . ?
C11 C12 H12A 109.6(12) . . ?
C11 C12 H12B 106.8(12) . . ?
C11 C12 H12C 110.7(12) . . ?
H12A C12 H12B 113.3(17) . . ?
H12A C12 H12C 108.5(17) . . ?
H12B C12 H12C 107.8(17) . . ?
C11 C13 H13A 109.4(13) . . ?
C11 C13 H13B 111.3(13) . . ?
C11 C13 H13C 113.3(13) . . ?
H13A C13 H13B 110.9(18) . . ?
H13A C13 H13C 108.8(18) . . ?
H13B C13 H13C 103.0(18) . . ?
C8 C14 H14 106.3(12) . . ?
C15 C14 C8 111.19(14) . . ?
C15 C14 H14 106.9(12) . . ?
C16 C14 C8 112.01(14) . . ?
C16 C14 H14 109.2(12) . . ?
C16 C14 C15 110.99(17) . . ?
C14 C15 H15A 109.1(15) . . ?
C14 C15 H15B 112.2(14) . . ?
C14 C15 H15C 107.2(13) . . ?
H15A C15 H15B 107.5(19) . . ?
H15A C15 H15C 110(2) . . ?
H15B C15 H15C 110.6(19) . . ?
C14 C16 H16A 108.6(13) . . ?
C14 C16 H16B 109.0(14) . . ?
C14 C16 H16C 109.7(14) . . ?
H16A C16 H16B 109(2) . . ?
H16A C16 H16C 111.5(19) . . ?
H16B C16 H16C 109.0(19) . . ?
C10 C17 H17 108.6(10) . . ?
C10 C17 C18 111.02(13) . . ?
C10 C17 C19 111.42(14) . . ?
C18 C17 H17 107.6(10) . . ?
C19 C17 H17 107.2(10) . . ?
C19 C17 C18 110.80(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 B1 176.7(2) . . ?
C25 C20 C21 121.9(2) . . ?
C25 C20 B1 61.36(16) . . ?
C20 C21 H21 121.9(17) . . ?
C22 C21 C20 116.1(2) . . ?
C22 C21 H21 122.0(17) . . ?
C21 C22 H22 119.0(15) . . ?
C21 C22 C23 122.2(2) . . ?
C23 C22 H22 118.8(15) . . ?
C22 C23 H23 120.2(16) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 117.9(16) . . ?
C23 C24 H24 122.0(17) . . ?
C23 C24 C25 116.2(2) . . ?
C25 C24 H24 121.8(17) . . ?
C20 C25 C24 121.7(2) . . ?
C20 C25 B1 62.15(16) . . ?
C24 C25 B1 176.2(2) . . ?
C20 B1 C1 151.9(2) . . ?
C25 B1 C1 151.6(2) . . ?
C25 B1 C20 56.49(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.2(2) . . . . ?
C1 C2 C5 C6 -92.38(18) . . . . ?
C1 C2 C5 C10 87.50(18) . . . . ?
C2 C1 C2 C3 0.4(3) 7_575 . . . ?
C2 C1 C2 C5 179.50(11) 7_575 . . . ?
C2 C1 B1 C20 90.32(16) 7_575 . . . ?
C2 C1 B1 C20 -90.32(16) . . . . ?
C2 C1 B1 C25 -89.68(16) 7_575 . . . ?
C2 C1 B1 C25 89.68(16) . . . . ?
C2 C3 C4 C3 -0.1(3) . . . 7_575 ?
C2 C5 C6 C7 -179.50(13) . . . . ?
C2 C5 C6 C11 0.1(2) . . . . ?
C2 C5 C10 C9 179.97(13) . . . . ?
C2 C5 C10 C17 1.2(2) . . . . ?
C3 C2 C5 C6 86.66(17) . . . . ?
C3 C2 C5 C10 -93.46(17) . . . . ?
C5 C2 C3 C4 -179.21(15) . . . . ?
C5 C6 C7 C8 -0.6(2) . . . . ?
C5 C6 C11 C12 121.68(16) . . . . ?
C5 C6 C11 C13 -113.85(17) . . . . ?
C5 C10 C17 C18 111.13(16) . . . . ?
C5 C10 C17 C19 -124.84(15) . . . . ?
C6 C5 C10 C9 -0.2(2) . . . . ?
C6 C5 C10 C17 -178.93(13) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C6 C7 C8 C14 -179.25(14) . . . . ?
C7 C6 C11 C12 -58.70(18) . . . . ?
C7 C6 C11 C13 65.77(19) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C7 C8 C14 C15 110.63(19) . . . . ?
C7 C8 C14 C16 -124.54(18) . . . . ?
C8 C9 C10 C5 -0.4(2) . . . . ?
C8 C9 C10 C17 178.47(14) . . . . ?
C9 C8 C14 C15 -68.7(2) . . . . ?
C9 C8 C14 C16 56.1(2) . . . . ?
C9 C10 C17 C18 -67.64(19) . . . . ?
C9 C10 C17 C19 56.38(18) . . . . ?
C10 C5 C6 C7 0.6(2) . . . . ?
C10 C5 C6 C11 -179.76(13) . . . . ?
C11 C6 C7 C8 179.74(14) . . . . ?
C14 C8 C9 C10 179.75(14) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C25 B1 C1 180.000(0) . . . . ?
C21 C20 C25 C24 0.000(0) . . . . ?
C21 C20 C25 B1 180.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.000(0) . . . . ?
C23 C24 C25 C20 0.000(0) . . . . ?
C25 C20 C21 C22 0.000(0) . . . . ?
C25 C20 B1 C1 180.000(0) . . . . ?
B1 C1 C2 C3 -178.91(16) . . . . ?
B1 C1 C2 C5 0.1(2) . . . . ?
B1 C20 C25 C24 180.000(0) . . . . ?

_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 3.271
_oxdiff_exptl_absorpt_empirical_full_min 0.351
####################################################################### 
# 
# 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_mo_MS028_0m
_database_code_depnum_ccdc_archive 'CCDC 2121518'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-11-11 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H62 B Cl Si'
_chemical_formula_weight         677.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5107(5)
_cell_length_b                   18.5950(8)
_cell_length_c                   18.2194(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.6620(10)
_cell_angle_gamma                90
_cell_volume                     4081.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      27.90

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   0.7001
_exptl_transmission_factor_max   0.7428
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadbas
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80271
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10161
_reflns_number_gt                7689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+3.2251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10161
_refine_ls_number_parameters     539
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37050(13) 0.70098(9) 0.26595(9) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.41843(13) 0.77046(9) 0.27245(9) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.35859(14) 0.82805(9) 0.23238(9) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.25201(14) 0.81788(10) 0.18549(10) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.20198(14) 0.75118(10) 0.18264(10) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.25836(13) 0.69279(9) 0.22375(9) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.54156(13) 0.60697(9) 0.27092(9) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.63291(14) 0.56259(9) 0.30904(9) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.69667(16) 0.53265(10) 0.26445(10) 0.0279(4) Uani 1 1 d . . . . .
C13 C 0.67458(17) 0.54366(11) 0.18604(11) 0.0306(4) Uani 1 1 d . . . . .
C14 C 0.58912(16) 0.58879(10) 0.15021(10) 0.0261(4) Uani 1 1 d . . . . .
C15 C 0.52517(14) 0.62066(9) 0.19278(9) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.66939(17) 0.61620(11) 0.47811(11) 0.0331(4) Uani 1 1 d . . . . .
H16A H 0.5950 0.6137 0.4859 0.050 Uiso 1 1 calc R U . . .
H16B H 0.6786 0.6623 0.4545 0.050 Uiso 1 1 calc R U . . .
H16C H 0.7252 0.6119 0.5274 0.050 Uiso 1 1 calc R U . . .
C17 C 0.84132(15) 0.52728(12) 0.43489(12) 0.0351(5) Uani 1 1 d . . . . .
H17A H 0.8751 0.5691 0.4173 0.053 Uiso 1 1 calc R U . . .
H17B H 0.8556 0.4842 0.4081 0.053 Uiso 1 1 calc R U . . .
H17C H 0.8735 0.5211 0.4899 0.053 Uiso 1 1 calc R U . . .
C18 C 0.62709(16) 0.45674(10) 0.44046(10) 0.0289(4) Uani 1 1 d . . . . .
H18A H 0.6643 0.4442 0.4934 0.043 Uiso 1 1 calc R U . . .
H18B H 0.6377 0.4179 0.4067 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5476 0.4635 0.4348 0.043 Uiso 1 1 calc R U . . .
C20 C 0.52924(13) 0.78449(8) 0.32843(9) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.53525(13) 0.78923(9) 0.40686(9) 0.0191(3) Uani 1 1 d . . . . .
C22 C 0.63706(14) 0.80473(9) 0.45868(9) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.73315(14) 0.81487(9) 0.43556(9) 0.0212(3) Uani 1 1 d . . . . .
C24 C 0.72495(14) 0.81071(9) 0.35821(9) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.62508(13) 0.79720(9) 0.30370(9) 0.0185(3) Uani 1 1 d . . . . .
C26 C 0.43033(14) 0.78410(11) 0.43452(10) 0.0250(4) Uani 1 1 d . . . . .
H26 H 0.3766(18) 0.7544(11) 0.3980(12) 0.031(6) Uiso 1 1 d . . . . .
C27 C 0.37758(18) 0.85857(13) 0.43144(12) 0.0404(5) Uani 1 1 d . . . . .
H27A H 0.4290 0.8911 0.4662 0.061 Uiso 1 1 calc R U . . .
H27B H 0.3085 0.8550 0.4468 0.061 Uiso 1 1 calc R U . . .
H27C H 0.3614 0.8774 0.3793 0.061 Uiso 1 1 calc R U . . .
C28 C 0.44818(16) 0.75151(11) 0.51391(10) 0.0283(4) Uani 1 1 d . . . . .
H28A H 0.4959 0.7833 0.5518 0.043 Uiso 1 1 calc R U . . .
H28B H 0.4837 0.7043 0.5156 0.043 Uiso 1 1 calc R U . . .
H28C H 0.3764 0.7460 0.5253 0.043 Uiso 1 1 calc R U . . .
C29 C 0.84638(15) 0.82798(11) 0.49127(10) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.8907(16) 0.8562(11) 0.4628(11) 0.023(5) Uiso 1 1 d . . . . .
C30 C 0.84269(18) 0.87072(13) 0.56197(11) 0.0404(5) Uani 1 1 d . . . . .
H30A H 0.8017 0.9156 0.5465 0.061 Uiso 1 1 calc R U . . .
H30B H 0.9185 0.8819 0.5918 0.061 Uiso 1 1 calc R U . . .
H30C H 0.8055 0.8422 0.5930 0.061 Uiso 1 1 calc R U . . .
C31 C 0.90622(18) 0.75609(14) 0.51320(15) 0.0497(6) Uani 1 1 d . . . . .
H31A H 0.8675 0.7279 0.5435 0.075 Uiso 1 1 calc R U . . .
H31B H 0.9827 0.7650 0.5432 0.075 Uiso 1 1 calc R U . . .
H31C H 0.9067 0.7294 0.4669 0.075 Uiso 1 1 calc R U . . .
C32 C 0.62142(14) 0.80084(10) 0.21990(9) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.5511(15) 0.7793(10) 0.1900(10) 0.014(4) Uiso 1 1 d . . . . .
C33 C 0.71607(15) 0.75955(11) 0.20048(11) 0.0295(4) Uani 1 1 d . . . . .
H33A H 0.7868 0.7834 0.2243 0.044 Uiso 1 1 calc R U . . .
H33B H 0.7040 0.7587 0.1451 0.044 Uiso 1 1 calc R U . . .
H33C H 0.7180 0.7102 0.2196 0.044 Uiso 1 1 calc R U . . .
C34 C 0.62369(16) 0.87962(11) 0.19542(10) 0.0294(4) Uani 1 1 d . . . . .
H34A H 0.5605 0.9053 0.2052 0.044 Uiso 1 1 calc R U . . .
H34B H 0.6190 0.8818 0.1409 0.044 Uiso 1 1 calc R U . . .
H34C H 0.6930 0.9021 0.2245 0.044 Uiso 1 1 calc R U . . .
C60 C 0.19544(14) 0.62439(10) 0.22647(10) 0.0231(4) Uani 1 1 d . . . . .
C61 C 0.13567(14) 0.61850(11) 0.28171(10) 0.0279(4) Uani 1 1 d . . . . .
C62 C 0.08278(17) 0.55300(13) 0.28740(11) 0.0386(5) Uani 1 1 d . . . . .
H62 H 0.0429 0.5484 0.3247 0.046 Uiso 1 1 calc R U . . .
C63 C 0.0864(2) 0.49450(13) 0.24063(11) 0.0427(6) Uani 1 1 d . . . . .
C64 C 0.13957(19) 0.50337(12) 0.18416(11) 0.0382(5) Uani 1 1 d . . . . .
C65 C 0.19343(16) 0.56720(10) 0.17580(10) 0.0280(4) Uani 1 1 d . . . . .
C66 C 0.12368(16) 0.68140(12) 0.33215(11) 0.0318(4) Uani 1 1 d . . . . .
H66 H 0.1764(18) 0.7198(12) 0.3287(12) 0.031(6) Uiso 1 1 d . . . . .
C67 C 0.15004(18) 0.66284(13) 0.41709(12) 0.0383(5) Uani 1 1 d . . . . .
H67A H 0.0971 0.6268 0.4250 0.057 Uiso 1 1 calc R U . . .
H67B H 0.1443 0.7063 0.4462 0.057 Uiso 1 1 calc R U . . .
H67C H 0.2256 0.6435 0.4344 0.057 Uiso 1 1 calc R U . . .
C68 C 0.00572(19) 0.71198(16) 0.30415(15) 0.0535(7) Uani 1 1 d . . . . .
H68A H -0.0090 0.7257 0.2504 0.080 Uiso 1 1 calc R U . . .
H68B H -0.0011 0.7544 0.3345 0.080 Uiso 1 1 calc R U . . .
H68C H -0.0480 0.6754 0.3097 0.080 Uiso 1 1 calc R U . . .
C73 C 0.24271(16) 0.57318(10) 0.10873(11) 0.0294(4) Uani 1 1 d . . . . .
H73 H 0.2852(17) 0.6167(11) 0.1150(11) 0.025(5) Uiso 1 1 d . . . . .
C74 C 0.14864(18) 0.58121(14) 0.03509(11) 0.0412(5) Uani 1 1 d . . . . .
H74A H 0.0988 0.5397 0.0293 0.062 Uiso 1 1 calc R U . . .
H74B H 0.1801 0.5838 -0.0086 0.062 Uiso 1 1 calc R U . . .
H74C H 0.1069 0.6253 0.0376 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3176(2) 0.50934(12) 0.10262(15) 0.0461(6) Uani 1 1 d . . . . .
H75A H 0.3752 0.5038 0.1508 0.069 Uiso 1 1 calc R U . . .
H75B H 0.3524 0.5181 0.0613 0.069 Uiso 1 1 calc R U . . .
H75C H 0.2729 0.4654 0.0919 0.069 Uiso 1 1 calc R U . . .
Si1 Si 0.68733(4) 0.54153(3) 0.41469(3) 0.02083(11) Uani 1 1 d . . . . .
Cl1 Cl 0.40720(3) 0.58457(2) 0.37347(2) 0.02561(11) Uani 1 1 d . . . . .
B1 B 0.44531(15) 0.63508(10) 0.30256(10) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.3913(15) 0.8756(10) 0.2373(10) 0.016(4) Uiso 1 1 d . . . . .
H4 H 0.2100(17) 0.8582(12) 0.1561(12) 0.031(5) Uiso 1 1 d . . . . .
H5 H 0.1264(18) 0.7445(11) 0.1528(12) 0.030(5) Uiso 1 1 d . . . . .
H12 H 0.7609(17) 0.5025(11) 0.2887(11) 0.025(5) Uiso 1 1 d . . . . .
H13 H 0.7207(19) 0.5217(13) 0.1567(13) 0.041(6) Uiso 1 1 d . . . . .
H14 H 0.5754(18) 0.5967(12) 0.0977(13) 0.033(6) Uiso 1 1 d . . . . .
H15 H 0.4647(17) 0.6531(11) 0.1680(11) 0.024(5) Uiso 1 1 d . . . . .
H22 H 0.6408(16) 0.8073(10) 0.5111(11) 0.024(5) Uiso 1 1 d . . . . .
H24 H 0.7905(16) 0.8190(10) 0.3403(11) 0.023(5) Uiso 1 1 d . . . . .
H64 H 0.132(2) 0.4639(14) 0.1460(14) 0.048(7) Uiso 1 1 d . . . . .
C70 C 0.0382(2) 0.41927(14) 0.24711(13) 0.0217(7) Uani 0.747(7) 1 d . U P A 1
H70 H 0.0796 0.3834 0.2245 0.025(7) Uiso 0.747(7) 1 calc R . P A 1
C71 C -0.0832(3) 0.4187(2) 0.2008(2) 0.0320(8) Uani 0.747(7) 1 d . U P A 1
H71A H -0.1143 0.3706 0.2024 0.048 Uiso 0.747(7) 1 calc R U P A 1
H71B H -0.0882 0.4316 0.1478 0.048 Uiso 0.747(7) 1 calc R U P A 1
H71C H -0.1250 0.4536 0.2223 0.048 Uiso 0.747(7) 1 calc R U P A 1
C72 C 0.0493(9) 0.3981(6) 0.3302(4) 0.0306(15) Uani 0.747(7) 1 d . U P A 1
H72A H 0.0080 0.4324 0.3530 0.046 Uiso 0.747(7) 1 calc R U P A 1
H72B H 0.1278 0.3988 0.3589 0.046 Uiso 0.747(7) 1 calc R U P A 1
H72C H 0.0192 0.3497 0.3319 0.046 Uiso 0.747(7) 1 calc R U P A 1
C70A C -0.0137(6) 0.4472(4) 0.2559(4) 0.022(2) Uani 0.253(7) 1 d . U P A 2
H70A H -0.0730 0.4764 0.2692 0.027 Uiso 0.253(7) 1 calc R U P A 2
C71A C -0.0545(11) 0.4026(7) 0.1844(7) 0.041(3) Uani 0.253(7) 1 d . U P A 2
H71D H -0.1028 0.3641 0.1937 0.061 Uiso 0.253(7) 1 calc R U P A 2
H71E H 0.0091 0.3815 0.1706 0.061 Uiso 0.253(7) 1 calc R U P A 2
H71F H -0.0962 0.4332 0.1428 0.061 Uiso 0.253(7) 1 calc R U P A 2
C72A C 0.050(2) 0.3989(16) 0.3196(12) 0.029(4) Uani 0.253(7) 1 d . U P A 2
H72D H 0.0043 0.3567 0.3231 0.043 Uiso 0.253(7) 1 calc R U P A 2
H72E H 0.0667 0.4253 0.3679 0.043 Uiso 0.253(7) 1 calc R U P A 2
H72F H 0.1189 0.3833 0.3091 0.043 Uiso 0.253(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.414(2) . ?
C1 C2 1.416(2) . ?
C1 B1 1.577(2) . ?
C2 C3 1.395(2) . ?
C2 C20 1.506(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.969(19) . ?
C4 C5 1.384(2) . ?
C4 H4 0.99(2) . ?
C5 C6 1.397(2) . ?
C5 H5 0.96(2) . ?
C6 C60 1.504(2) . ?
C10 C15 1.406(2) . ?
C10 C11 1.429(2) . ?
C10 B1 1.559(2) . ?
C11 C12 1.399(2) . ?
C11 Si1 1.9011(17) . ?
C12 C13 1.395(3) . ?
C12 H12 0.98(2) . ?
C13 C14 1.377(3) . ?
C13 H13 0.98(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.94(2) . ?
C15 H15 0.98(2) . ?
C16 Si1 1.8583(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.8799(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si1 1.8616(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C25 1.410(2) . ?
C20 C21 1.413(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.531(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.94(2) . ?
C23 C24 1.387(2) . ?
C23 C29 1.523(2) . ?
C24 C25 1.393(2) . ?
C24 H24 0.97(2) . ?
C25 C32 1.516(2) . ?
C26 C28 1.528(2) . ?
C26 C27 1.528(3) . ?
C26 H26 0.98(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.525(3) . ?
C29 C31 1.531(3) . ?
C29 H29 1.00(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.531(2) . ?
C32 C34 1.534(3) . ?
C32 H32 0.986(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C60 C65 1.404(3) . ?
C60 C61 1.411(2) . ?
C61 C62 1.403(3) . ?
C61 C66 1.520(3) . ?
C62 C63 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(3) . ?
C63 C70 1.540(3) . ?
C63 C70A 1.615(7) . ?
C64 C65 1.393(3) . ?
C64 H64 1.00(3) . ?
C65 C73 1.514(3) . ?
C66 C67 1.532(3) . ?
C66 C68 1.535(3) . ?
C66 H66 0.99(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C73 C75 1.535(3) . ?
C73 C74 1.535(3) . ?
C73 H73 0.96(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Cl1 B1 1.7639(18) . ?
C70 C71 1.525(4) . ?
C70 C72 1.534(6) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70A C72A 1.51(2) . ?
C70A C71A 1.512(14) . ?
C70A H70A 1.0000 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 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
C6 C1 C2 118.64(14) . . ?
C6 C1 B1 122.33(14) . . ?
C2 C1 B1 118.97(14) . . ?
C3 C2 C1 120.11(14) . . ?
C3 C2 C20 119.17(14) . . ?
C1 C2 C20 120.44(14) . . ?
C4 C3 C2 120.53(16) . . ?
C4 C3 H3 119.6(11) . . ?
C2 C3 H3 119.9(11) . . ?
C5 C4 C3 119.64(16) . . ?
C5 C4 H4 119.4(12) . . ?
C3 C4 H4 120.9(12) . . ?
C4 C5 C6 121.24(16) . . ?
C4 C5 H5 120.1(13) . . ?
C6 C5 H5 118.7(13) . . ?
C5 C6 C1 119.40(15) . . ?
C5 C6 C60 118.82(14) . . ?
C1 C6 C60 121.63(14) . . ?
C15 C10 C11 118.41(15) . . ?
C15 C10 B1 113.44(14) . . ?
C11 C10 B1 127.62(14) . . ?
C12 C11 C10 117.03(15) . . ?
C12 C11 Si1 113.68(12) . . ?
C10 C11 Si1 129.19(12) . . ?
C13 C12 C11 123.37(17) . . ?
C13 C12 H12 117.2(12) . . ?
C11 C12 H12 119.5(12) . . ?
C14 C13 C12 119.25(17) . . ?
C14 C13 H13 119.6(14) . . ?
C12 C13 H13 121.1(14) . . ?
C13 C14 C15 119.08(16) . . ?
C13 C14 H14 119.0(13) . . ?
C15 C14 H14 121.9(13) . . ?
C14 C15 C10 122.68(16) . . ?
C14 C15 H15 119.8(11) . . ?
C10 C15 H15 117.5(11) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C20 C21 119.66(14) . . ?
C25 C20 C2 121.30(14) . . ?
C21 C20 C2 118.92(14) . . ?
C22 C21 C20 119.12(15) . . ?
C22 C21 C26 119.82(14) . . ?
C20 C21 C26 120.84(14) . . ?
C23 C22 C21 121.95(15) . . ?
C23 C22 H22 119.2(12) . . ?
C21 C22 H22 118.8(12) . . ?
C24 C23 C22 117.87(15) . . ?
C24 C23 C29 119.10(15) . . ?
C22 C23 C29 123.00(15) . . ?
C23 C24 C25 122.71(15) . . ?
C23 C24 H24 119.6(12) . . ?
C25 C24 H24 117.7(11) . . ?
C24 C25 C20 118.61(14) . . ?
C24 C25 C32 119.16(14) . . ?
C20 C25 C32 122.14(14) . . ?
C28 C26 C27 110.21(15) . . ?
C28 C26 C21 114.65(15) . . ?
C27 C26 C21 109.37(16) . . ?
C28 C26 H26 108.6(13) . . ?
C27 C26 H26 106.0(13) . . ?
C21 C26 H26 107.7(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C30 114.30(16) . . ?
C23 C29 C31 109.59(16) . . ?
C30 C29 C31 111.02(18) . . ?
C23 C29 H29 106.5(11) . . ?
C30 C29 H29 108.1(11) . . ?
C31 C29 H29 107.0(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C33 113.29(15) . . ?
C25 C32 C34 109.73(14) . . ?
C33 C32 C34 109.61(15) . . ?
C25 C32 H32 108.6(10) . . ?
C33 C32 H32 107.4(10) . . ?
C34 C32 H32 108.1(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C65 C60 C61 119.43(16) . . ?
C65 C60 C6 122.40(16) . . ?
C61 C60 C6 118.17(16) . . ?
C62 C61 C60 118.11(19) . . ?
C62 C61 C66 119.87(17) . . ?
C60 C61 C66 121.97(17) . . ?
C63 C62 C61 122.69(19) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C64 C63 C62 117.78(19) . . ?
C64 C63 C70 116.4(2) . . ?
C62 C63 C70 125.8(2) . . ?
C64 C63 C70A 138.4(3) . . ?
C62 C63 C70A 99.5(3) . . ?
C63 C64 C65 121.9(2) . . ?
C63 C64 H64 117.4(14) . . ?
C65 C64 H64 120.4(14) . . ?
C64 C65 C60 119.79(18) . . ?
C64 C65 C73 117.72(18) . . ?
C60 C65 C73 122.41(16) . . ?
C61 C66 C67 114.08(17) . . ?
C61 C66 C68 109.09(19) . . ?
C67 C66 C68 110.16(17) . . ?
C61 C66 H66 110.0(12) . . ?
C67 C66 H66 105.2(12) . . ?
C68 C66 H66 108.1(12) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C73 C75 113.02(17) . . ?
C65 C73 C74 109.24(16) . . ?
C75 C73 C74 110.54(18) . . ?
C65 C73 H73 107.5(12) . . ?
C75 C73 H73 109.4(12) . . ?
C74 C73 H73 106.9(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C16 Si1 C18 110.55(9) . . ?
C16 Si1 C17 105.84(9) . . ?
C18 Si1 C17 107.13(9) . . ?
C16 Si1 C11 113.91(8) . . ?
C18 Si1 C11 111.78(8) . . ?
C17 Si1 C11 107.17(8) . . ?
C10 B1 C1 122.27(14) . . ?
C10 B1 Cl1 118.74(12) . . ?
C1 B1 Cl1 118.47(12) . . ?
C71 C70 C72 110.8(5) . . ?
C71 C70 C63 108.4(2) . . ?
C72 C70 C63 112.0(4) . . ?
C71 C70 H70 108.5 . . ?
C72 C70 H70 108.5 . . ?
C63 C70 H70 108.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72A C70A C71A 108.7(14) . . ?
C72A C70A C63 100.7(11) . . ?
C71A C70A C63 104.3(7) . . ?
C72A C70A H70A 114.0 . . ?
C71A C70A H70A 114.0 . . ?
C63 C70A H70A 114.0 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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
C6 C1 C2 C3 -5.5(2) . . . . ?
B1 C1 C2 C3 171.63(14) . . . . ?
C6 C1 C2 C20 168.31(14) . . . . ?
B1 C1 C2 C20 -14.6(2) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C20 C2 C3 C4 -174.25(15) . . . . ?
C2 C3 C4 C5 4.5(3) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C4 C5 C6 C60 172.31(16) . . . . ?
C2 C1 C6 C5 7.3(2) . . . . ?
B1 C1 C6 C5 -169.75(15) . . . . ?
C2 C1 C6 C60 -168.20(15) . . . . ?
B1 C1 C6 C60 14.8(2) . . . . ?
C15 C10 C11 C12 -3.2(2) . . . . ?
B1 C10 C11 C12 167.72(17) . . . . ?
C15 C10 C11 Si1 172.94(13) . . . . ?
B1 C10 C11 Si1 -16.1(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
Si1 C11 C12 C13 -177.30(17) . . . . ?
C11 C12 C13 C14 3.1(3) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C13 C14 C15 C10 -2.2(3) . . . . ?
C11 C10 C15 C14 4.7(3) . . . . ?
B1 C10 C15 C14 -167.51(16) . . . . ?
C3 C2 C20 C25 -77.1(2) . . . . ?
C1 C2 C20 C25 109.05(18) . . . . ?
C3 C2 C20 C21 99.05(18) . . . . ?
C1 C2 C20 C21 -74.8(2) . . . . ?
C25 C20 C21 C22 -1.6(2) . . . . ?
C2 C20 C21 C22 -177.78(15) . . . . ?
C25 C20 C21 C26 173.09(15) . . . . ?
C2 C20 C21 C26 -3.1(2) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C26 C21 C22 C23 -175.45(16) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C21 C22 C23 C29 -176.73(16) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C29 C23 C24 C25 178.46(16) . . . . ?
C23 C24 C25 C20 -2.5(3) . . . . ?
C23 C24 C25 C32 174.01(16) . . . . ?
C21 C20 C25 C24 3.1(2) . . . . ?
C2 C20 C25 C24 179.24(15) . . . . ?
C21 C20 C25 C32 -173.29(15) . . . . ?
C2 C20 C25 C32 2.8(2) . . . . ?
C22 C21 C26 C28 -35.8(2) . . . . ?
C20 C21 C26 C28 149.57(16) . . . . ?
C22 C21 C26 C27 88.53(19) . . . . ?
C20 C21 C26 C27 -86.09(19) . . . . ?
C24 C23 C29 C30 148.12(18) . . . . ?
C22 C23 C29 C30 -33.8(3) . . . . ?
C24 C23 C29 C31 -86.5(2) . . . . ?
C22 C23 C29 C31 91.6(2) . . . . ?
C24 C25 C32 C33 47.9(2) . . . . ?
C20 C25 C32 C33 -135.75(17) . . . . ?
C24 C25 C32 C34 -74.99(19) . . . . ?
C20 C25 C32 C34 101.40(18) . . . . ?
C5 C6 C60 C65 94.7(2) . . . . ?
C1 C6 C60 C65 -89.8(2) . . . . ?
C5 C6 C60 C61 -84.6(2) . . . . ?
C1 C6 C60 C61 90.9(2) . . . . ?
C65 C60 C61 C62 4.6(2) . . . . ?
C6 C60 C61 C62 -176.04(16) . . . . ?
C65 C60 C61 C66 -172.93(16) . . . . ?
C6 C60 C61 C66 6.4(2) . . . . ?
C60 C61 C62 C63 -0.5(3) . . . . ?
C66 C61 C62 C63 177.07(19) . . . . ?
C61 C62 C63 C64 -3.4(3) . . . . ?
C61 C62 C63 C70 175.2(2) . . . . ?
C61 C62 C63 C70A -164.3(3) . . . . ?
C62 C63 C64 C65 3.3(3) . . . . ?
C70 C63 C64 C65 -175.4(2) . . . . ?
C70A C63 C64 C65 154.3(5) . . . . ?
C63 C64 C65 C60 0.8(3) . . . . ?
C63 C64 C65 C73 -176.0(2) . . . . ?
C61 C60 C65 C64 -4.8(3) . . . . ?
C6 C60 C65 C64 175.91(17) . . . . ?
C61 C60 C65 C73 171.82(17) . . . . ?
C6 C60 C65 C73 -7.5(3) . . . . ?
C62 C61 C66 C67 51.2(2) . . . . ?
C60 C61 C66 C67 -131.29(18) . . . . ?
C62 C61 C66 C68 -72.4(2) . . . . ?
C60 C61 C66 C68 105.1(2) . . . . ?
C64 C65 C73 C75 -51.2(2) . . . . ?
C60 C65 C73 C75 132.12(19) . . . . ?
C64 C65 C73 C74 72.3(2) . . . . ?
C60 C65 C73 C74 -104.4(2) . . . . ?
C15 C10 B1 C1 -27.4(2) . . . . ?
C11 C10 B1 C1 161.32(16) . . . . ?
C15 C10 B1 Cl1 144.21(13) . . . . ?
C11 C10 B1 Cl1 -27.1(2) . . . . ?
C6 C1 B1 C10 108.72(18) . . . . ?
C2 C1 B1 C10 -68.3(2) . . . . ?
C6 C1 B1 Cl1 -62.87(19) . . . . ?
C2 C1 B1 Cl1 120.12(15) . . . . ?
C64 C63 C70 C71 -93.8(3) . . . . ?
C62 C63 C70 C71 87.6(3) . . . . ?
C64 C63 C70 C72 143.5(5) . . . . ?
C62 C63 C70 C72 -35.0(6) . . . . ?
C64 C63 C70A C72A 112.2(13) . . . . ?
C62 C63 C70A C72A -93.6(12) . . . . ?
C64 C63 C70A C71A -0.4(10) . . . . ?
C62 C63 C70A C71A 153.8(7) . . . . ?

_refine_diff_density_max         0.960
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.056

