# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_BoroceniumB(C6F5)4_autored
_database_code_depnum_ccdc_archive 'CCDC 2297987'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_systematic        C61H46B2Cl2F20
_chemical_formula_moiety         'C H2 Cl2, B C24 F20, C36 H44 B'
_chemical_formula_sum            'C61 H46 B2 Cl2 F20'
_chemical_formula_weight         1251.566
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   12.4793(1)
_cell_length_b                   14.1126(2)
_cell_length_c                   16.1478(2)
_cell_angle_alpha                71.230(1)
_cell_angle_beta                 82.932(1)
_cell_angle_gamma                79.863(1)
_cell_volume                     2643.86(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21127
_cell_measurement_temperature    93
_cell_measurement_theta_max      76.4340
_cell_measurement_theta_min      2.9030
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       prism
_exptl_crystal_F_000             1278.799
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 2 -1 0.0242
-1 -9 -6 0.0405
0 9 6 0.0148
8 1 1 0.0407
-8 -1 -2 0.0346
0 0 10 0.0291
0 0 -10 0.0076

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9639
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34697
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9639
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.71
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9639
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  79.00   0.50    0.97    --  102.75 -77.00 120.00   94
  2  ω     43.00  68.00   0.50    0.97    --  102.75 -61.00  30.00   50
  3  ω    -23.00  68.00   0.50    0.24    --   47.66 -77.00 -30.00  182
  4  ω     39.00  64.00   0.50    0.97    --  102.75 -77.00-180.00   50
  5  ω     68.00 105.00   0.50    0.97    --  102.75 -77.00-180.00   74
  6  ω     18.00  90.00   0.50    0.24    --   47.66-125.00 -60.00  144
  7  ω     77.00 107.00   0.50    0.97    --  102.75-105.00-114.79   60
  8  ω     37.00 107.00   0.50    0.97    --  102.75-102.00  20.48  140
  9  ω     46.00  87.00   0.50    0.97    --  102.75 -94.00 -30.00   82
 10  ω     46.00  96.00   0.50    0.97    --  102.75 -94.00  30.00  100
 11  ω     41.00 107.00   0.50    0.97    --  102.75-125.00 120.00  132
 12  ω     66.00 102.00   0.50    0.97    --  102.75-101.00 124.00   72
 13  ω    -11.00  50.00   0.50    0.24    --   47.66-101.00 124.00  122
 14  ω     33.00 100.00   0.50    0.97    --  102.75 -94.00 -60.00  134
 15  ω     36.00  94.00   0.50    0.97    --  102.75 -94.00 -90.00  116
 16  ω    122.00 175.00   0.50    0.97    --  102.75  30.00-150.00  106
 17  ω     98.00 167.00   0.50    0.97    --  102.75 101.00-132.00  138
 18  ω     37.00 111.00   0.50    0.24    --   47.66  57.00 -90.00  148
 19  ω     94.00 174.00   0.50    0.97    --  102.75  45.00 150.00  160
 20  ω    -10.00  26.00   0.50    0.24    --  -47.66  19.00  30.00   72
 21  ω    -26.00   2.00   0.50    0.24    --  -47.66  19.00 150.00   56
 22  ω   -111.00 -83.00   0.50    0.97    -- -102.75 125.00 150.00   56
 23  ω      0.00  26.00   0.50    0.24    --  -47.66  19.00 -30.00   52
 24  ω    -48.00  17.00   0.50    0.24    --  -47.66 101.00-132.00  130
 25  ω    -97.00 -72.00   0.50    0.97    -- -102.75 101.00-132.00   50
 26  ω    -68.00 -35.00   0.50    0.97    -- -102.75 125.00 150.00   66
 27  ω    -59.00 -32.00   0.50    0.97    -- -102.75  61.00 -30.00   54
 28  ω    -60.00 -32.00   0.50    0.97    -- -102.75  61.00   0.00   56
 29  ω    -64.00 -31.00   0.50    0.97    -- -102.75  61.00-120.00   66
 30  ω    -65.00 -40.00   0.50    0.97    -- -102.75  61.00-150.00   50
 31  ω    -62.00 -36.00   0.50    0.97    -- -102.75  61.00-180.00   52
 32  ω   -172.00 -74.00   0.50    0.97    -- -102.75   0.00-120.00  196
 33  ω   -175.00-107.00   0.50    0.97    -- -102.75 -30.00 -30.00  136
 34  ω   -173.00 -93.00   0.50    0.97    -- -102.75 -45.00  30.00  160
 35  ω   -162.00-136.00   0.50    0.97    -- -102.75-101.00 124.00   52
 36  ω   -132.00-106.00   0.50    0.97    -- -102.75-101.00 124.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9584
_reflns_number_total             10736
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5089
_refine_diff_density_min         -0.5978
_refine_diff_density_rms         0.0510
_refine_ls_d_res_high            0.7921
_refine_ls_d_res_low             15.2502
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.0419
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+1.3045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0863
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H34a)=Sof(H34b)=Sof(H31a)=Sof(H31b)=Sof(C32B)=Sof(H32c)=Sof(H32d)=
 Sof(C33B)=Sof(H33c)=Sof(H33d)=1-FVAR(1)
 Sof(H34c)=Sof(H34d)=Sof(H31c)=Sof(H31d)=Sof(C33A)=Sof(H33a)=Sof(H33b)=
 Sof(C32A)=Sof(H32a)=Sof(H32b)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C22(H22a,H22b), C16(H16a,H16b), C15(H15a,H15b), C23(H23a,
 H23b), C27(H27a,H27b), C19(H19a,H19b), C26(H26a,H26b), C35(H35a,H35b),
 C30(H30a,H30b), C24(H24a,H24b), C25(H25a,H25b), C34(H34c,H34d), C34(H34a,H34b),
  C18(H18a,H18b), C17(H17a,H17b), C31(H31c,H31d), C31(H31a,H31b), C33A(H33a,
 H33b), C32A(H32a,H32b), C62(H62a,H62b), C32B(H32c,H32d), C33B(H33c,H33d)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C2(H2), C10(H10), C8(H8), C9(H9), C3(H3), C4(H4)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_disorder_group
Cl1 Cl 1.13683(4) 0.88997(4) 0.52771(3) 0.04226(11) Uani 1.000000 . .
Cl2 Cl 1.19070(4) 0.71746(4) 0.45902(3) 0.04598(12) Uani 1.000000 . .
F11 F 0.73332(6) 0.77868(6) 0.66988(5) 0.02081(17) Uani 1.000000 . .
F10 F 0.74970(7) 0.70430(6) 0.85181(6) 0.02368(18) Uani 1.000000 . .
F15 F 0.52439(7) 0.99577(6) 0.82052(6) 0.02420(18) Uani 1.000000 . .
F20 F 0.28054(6) 0.83500(7) 0.74547(6) 0.02500(18) Uani 1.000000 . .
F5 F 0.41484(7) 0.98434(6) 0.65913(6) 0.02435(18) Uani 1.000000 . .
F6 F 0.40889(7) 0.63152(6) 0.80514(6) 0.02452(18) Uani 1.000000 . .
F1 F 0.57187(7) 0.65298(6) 0.65801(5) 0.02486(18) Uani 1.000000 . .
F12 F 0.89396(7) 0.89046(7) 0.63581(6) 0.02673(19) Uani 1.000000 . .
F9 F 0.80060(7) 0.51471(6) 0.94673(6) 0.02669(19) Uani 1.000000 . .
F13 F 0.87501(7) 1.05176(7) 0.69877(6) 0.02833(19) Uani 1.000000 . .
F16 F 0.54662(7) 0.80550(7) 0.94246(6) 0.02703(19) Uani 1.000000 . .
F14 F 0.68665(7) 1.10249(6) 0.78851(6) 0.02781(19) Uani 1.000000 . .
F7 F 0.46018(8) 0.44220(7) 0.90777(6) 0.0309(2) Uani 1.000000 . .
F4 F 0.35015(7) 1.02250(7) 0.49869(6) 0.0319(2) Uani 1.000000 . .
F8 F 0.65806(8) 0.37988(6) 0.97795(6) 0.0328(2) Uani 1.000000 . .
F2 F 0.50938(8) 0.69299(8) 0.49939(6) 0.0358(2) Uani 1.000000 . .
F19 F 0.12591(7) 0.86827(8) 0.86267(7) 0.0358(2) Uani 1.000000 . .
F3 F 0.39868(8) 0.87788(8) 0.41507(6) 0.0375(2) Uani 1.000000 . .
F17 F 0.38691(9) 0.83581(7) 1.06078(6) 0.0379(2) Uani 1.000000 . .
F18 F 0.17354(9) 0.86863(7) 1.02237(7) 0.0392(2) Uani 1.000000 . .
C50 C 0.71802(11) 0.85887(10) 0.70117(9) 0.0177(3) Uani 1.000000 . .
C6 C -0.10020(11) 0.48777(10) 0.75332(9) 0.0181(3) Uani 1.000000 . .
C49 C 0.62160(11) 0.87661(10) 0.75084(9) 0.0171(3) Uani 1.000000 . .
C12 C 0.05125(11) 0.47747(10) 0.82925(9) 0.0179(3) Uani 1.000000 . .
C48 C 0.67431(11) 0.64332(10) 0.86032(9) 0.0182(3) Uani 1.000000 . .
C54 C 0.61526(11) 0.96257(10) 0.77671(9) 0.0189(3) Uani 1.000000 . .
C21 C 0.27348(11) 0.30026(10) 0.78226(9) 0.0182(3) Uani 1.000000 . .
C37 C 0.49331(11) 0.81573(11) 0.66944(9) 0.0183(3) Uani 1.000000 . .
C43 C 0.57613(11) 0.68010(10) 0.82113(9) 0.0172(3) Uani 1.000000 . .
C20 C 0.23161(11) 0.20593(10) 0.80610(9) 0.0195(3) Uani 1.000000 . .
C13 C 0.03230(11) 0.36826(10) 0.84638(9) 0.0172(3) Uani 1.000000 . .
C5 C -0.19165(11) 0.51984(11) 0.70412(9) 0.0218(3) Uani 1.000000 . .
H5 H -0.21170(11) 0.58943(11) 0.67359(9) 0.0261(3) Uiso 1.000000 R .
C1 C -0.07040(11) 0.38490(10) 0.79791(9) 0.0176(3) Uani 1.000000 . .
C11 C 0.12896(11) 0.51427(11) 0.86062(9) 0.0208(3) Uani 1.000000 . .
H11 H 0.17981(11) 0.46913(11) 0.89959(9) 0.0250(3) Uiso 1.000000 R .
C55 C 0.42432(11) 0.82409(10) 0.83508(9) 0.0187(3) Uani 1.000000 . .
C36 C 0.15070(11) 0.21731(11) 0.74615(9) 0.0197(3) Uani 1.000000 . .
C7 C -0.02426(11) 0.54526(10) 0.77231(9) 0.0183(3) Uani 1.000000 . .
C44 C 0.50773(11) 0.60657(11) 0.83921(9) 0.0197(3) Uani 1.000000 . .
C28 C 0.22183(11) 0.36773(11) 0.70622(9) 0.0186(3) Uani 1.000000 . .
C51 C 0.80267(11) 0.91501(11) 0.68280(9) 0.0200(3) Uani 1.000000 . .
C52 C 0.79341(11) 0.99672(10) 0.71375(9) 0.0205(3) Uani 1.000000 . .
C53 C 0.69830(12) 1.02096(10) 0.76018(9) 0.0200(3) Uani 1.000000 . .
C29 C 0.14497(11) 0.31684(11) 0.68490(9) 0.0194(3) Uani 1.000000 . .
C42 C 0.43898(11) 0.90894(11) 0.62201(9) 0.0203(3) Uani 1.000000 . .
C47 C 0.70368(12) 0.54400(11) 0.91128(9) 0.0205(3) Uani 1.000000 . .
C38 C 0.51591(11) 0.74620(11) 0.62305(9) 0.0208(3) Uani 1.000000 . .
C60 C 0.31453(12) 0.83721(10) 0.82109(9) 0.0210(3) Uani 1.000000 . .
C2 C -0.13328(11) 0.31383(11) 0.79557(9) 0.0196(3) Uani 1.000000 . .
H2 H -0.11442(11) 0.24435(11) 0.82702(9) 0.0235(3) Uiso 1.000000 R .
C14 C 0.01226(11) 0.30855(11) 0.94444(9) 0.0214(3) Uani 1.000000 . .
H14a H -0.00918(11) 0.24295(11) 0.94814(9) 0.0257(3) Uiso 1.000000 R .
H14b H -0.05030(11) 0.34661(11) 0.96975(9) 0.0257(3) Uiso 1.000000 R .
C59 C 0.23081(12) 0.85239(11) 0.88233(11) 0.0252(3) Uani 1.000000 . .
C56 C 0.44275(12) 0.82262(10) 0.91894(9) 0.0219(3) Uani 1.000000 . .
C22 C 0.35973(11) 0.32775(11) 0.82343(9) 0.0203(3) Uani 1.000000 . .
H22a H 0.34819(11) 0.40168(11) 0.81352(9) 0.0243(3) Uiso 1.000000 R .
H22b H 0.35528(11) 0.29338(11) 0.88746(9) 0.0243(3) Uiso 1.000000 R .
C10 C 0.13135(12) 0.61834(11) 0.83415(10) 0.0230(3) Uani 1.000000 . .
H10 H 0.18386(12) 0.64407(11) 0.85565(10) 0.0276(3) Uiso 1.000000 R .
C46 C 0.63208(13) 0.47559(10) 0.92702(9) 0.0235(3) Uani 1.000000 . .
C57 C 0.36173(14) 0.83726(11) 0.98192(10) 0.0267(3) Uani 1.000000 . .
C8 C -0.02086(12) 0.64903(11) 0.74508(10) 0.0218(3) Uani 1.000000 . .
H8 H -0.07120(12) 0.69436(11) 0.70576(10) 0.0262(3) Uiso 1.000000 R .
C9 C 0.05732(12) 0.68501(11) 0.77638(10) 0.0238(3) Uani 1.000000 . .
H9 H 0.06049(12) 0.75558(11) 0.75836(10) 0.0286(4) Uiso 1.000000 R .
C3 C -0.22455(11) 0.34628(11) 0.74625(10) 0.0225(3) Uani 1.000000 . .
H3 H -0.26792(11) 0.29841(11) 0.74375(10) 0.0271(3) Uiso 1.000000 R .
C4 C -0.25266(11) 0.44825(12) 0.70065(10) 0.0238(3) Uani 1.000000 . .
H4 H -0.31447(11) 0.46901(12) 0.66670(10) 0.0286(4) Uiso 1.000000 R .
C16 C 0.12244(13) 0.18051(11) 1.06608(10) 0.0254(3) Uani 1.000000 . .
H16a H 0.17880(13) 0.17483(11) 1.10621(10) 0.0305(4) Uiso 1.000000 R .
H16b H 0.05289(13) 0.16890(11) 1.10189(10) 0.0305(4) Uiso 1.000000 R .
C15 C 0.10860(12) 0.28751(11) 1.00146(10) 0.0225(3) Uani 1.000000 . .
H15a H 0.09757(12) 0.33692(11) 1.03461(10) 0.0270(3) Uiso 1.000000 R .
H15b H 0.17645(12) 0.29755(11) 0.96292(10) 0.0270(3) Uiso 1.000000 R .
C58 C 0.25444(13) 0.85258(11) 0.96323(10) 0.0280(3) Uani 1.000000 . .
C23 C 0.47311(11) 0.29543(12) 0.78283(10) 0.0244(3) Uani 1.000000 . .
H23a H 0.49010(11) 0.22075(12) 0.80430(10) 0.0293(4) Uiso 1.000000 R .
H23b H 0.52834(11) 0.32327(12) 0.80365(10) 0.0293(4) Uiso 1.000000 R .
C27 C 0.24136(12) 0.47488(11) 0.66096(10) 0.0221(3) Uani 1.000000 . .
H27a H 0.17721(12) 0.51319(11) 0.62825(10) 0.0265(3) Uiso 1.000000 R .
H27b H 0.24980(12) 0.50711(11) 0.70546(10) 0.0265(3) Uiso 1.000000 R .
C41 C 0.40551(11) 0.93104(12) 0.53860(10) 0.0246(3) Uani 1.000000 . .
C40 C 0.42921(12) 0.85830(13) 0.49632(9) 0.0271(3) Uani 1.000000 . .
C45 C 0.53244(12) 0.50764(11) 0.89085(9) 0.0224(3) Uani 1.000000 . .
C39 C 0.48476(12) 0.76552(12) 0.53909(10) 0.0255(3) Uani 1.000000 . .
C19 C 0.27164(13) 0.10845(11) 0.87487(10) 0.0264(3) Uani 1.000000 . .
H19a H 0.34818(13) 0.08703(11) 0.85627(10) 0.0317(4) Uiso 1.000000 R .
H19b H 0.22882(13) 0.05678(11) 0.87240(10) 0.0317(4) Uiso 1.000000 R .
C26 C 0.34430(12) 0.48016(12) 0.59688(10) 0.0265(3) Uani 1.000000 . .
H26a H 0.33919(12) 0.43927(12) 0.55827(10) 0.0319(4) Uiso 1.000000 R .
H26b H 0.34361(12) 0.55116(12) 0.55924(10) 0.0319(4) Uiso 1.000000 R .
C35 C 0.08317(12) 0.13916(12) 0.74588(11) 0.0256(3) Uani 1.000000 . .
H35a H 0.00849(12) 0.17245(12) 0.73029(11) 0.0307(4) Uiso 1.000000 R .
H35b H 0.07775(12) 0.08999(12) 0.80536(11) 0.0307(4) Uiso 1.000000 R .
C30 C 0.06880(12) 0.35780(12) 0.61271(10) 0.0246(3) Uani 1.000000 . .
H30a H 0.00198(12) 0.32520(12) 0.63013(10) 0.0295(4) Uiso 1.000000 R .
H30b H 0.04732(12) 0.43154(12) 0.60144(10) 0.0295(4) Uiso 1.000000 R .
C24 C 0.48309(12) 0.32975(13) 0.68268(10) 0.0264(3) Uani 1.000000 . .
H24a H 0.55899(12) 0.30793(13) 0.66291(10) 0.0317(4) Uiso 1.000000 R .
H24b H 0.43479(12) 0.29443(13) 0.66231(10) 0.0317(4) Uiso 1.000000 R .
C25 C 0.45462(12) 0.44399(13) 0.63800(11) 0.0290(3) Uani 1.000000 . .
H25a H 0.51272(12) 0.46573(13) 0.59148(11) 0.0348(4) Uiso 1.000000 R .
H25b H 0.45609(12) 0.47900(13) 0.68194(11) 0.0348(4) Uiso 1.000000 R .
C34 C 0.13396(13) 0.08283(12) 0.67984(12) 0.0298(3) Uani 1.000000 . .
H34c H 0.21293(13) 0.06256(12) 0.68825(12) 0.0358(4) Uiso 0.900(6) R 1
H34d H 0.10097(13) 0.02017(12) 0.69358(12) 0.0358(4) Uiso 0.900(6) R 1
H34a H 0.19283(13) 0.02917(12) 0.70753(12) 0.0358(4) Uiso 0.100(6) R -1
H34b H 0.07743(13) 0.04943(12) 0.66692(12) 0.0358(4) Uiso 0.100(6) R -1
C18 C 0.26922(13) 0.10284(11) 0.97174(11) 0.0274(3) Uani 1.000000 . .
H18a H 0.31891(13) 0.04192(11) 1.00212(11) 0.0329(4) Uiso 1.000000 R .
H18b H 0.29790(13) 0.16259(11) 0.97491(11) 0.0329(4) Uiso 1.000000 R .
C17 C 0.15512(13) 0.09888(12) 1.02135(11) 0.0285(3) Uani 1.000000 . .
H17a H 0.15446(13) 0.03178(12) 1.06611(11) 0.0342(4) Uiso 1.000000 R .
H17b H 0.10031(13) 0.10633(12) 0.97943(11) 0.0342(4) Uiso 1.000000 R .
C31 C 0.12603(15) 0.33674(14) 0.52902(11) 0.0334(4) Uani 1.000000 . .
H31c H 0.07037(15) 0.34865(14) 0.48667(11) 0.0401(4) Uiso 0.900(6) R 1
H31d H 0.17760(15) 0.38602(14) 0.50231(11) 0.0401(4) Uiso 0.900(6) R 1
H31a H 0.09601(15) 0.38833(14) 0.47624(11) 0.0401(4) Uiso 0.100(6) R -1
H31b H 0.20538(15) 0.33831(14) 0.52656(11) 0.0401(4) Uiso 0.100(6) R -1
B2 B 0.52954(12) 0.79952(11) 0.76840(10) 0.0169(3) Uani 1.000000 . .
C33A C 0.1203(2) 0.14235(17) 0.58391(14) 0.0340(6) Uani 0.900(6) . 1
H33a H 0.1379(2) 0.09432(17) 0.54935(14) 0.0408(7) Uiso 0.900(6) R 1
H33b H 0.0424(2) 0.17147(17) 0.57763(14) 0.0408(7) Uiso 0.900(6) R 1
B1 B 0.12961(12) 0.31546(12) 0.79538(10) 0.0179(3) Uani 1.000000 . .
C32A C 0.18936(16) 0.22877(17) 0.54284(13) 0.0332(6) Uani 0.900(6) . 1
H32a H 0.22299(16) 0.22349(17) 0.48538(13) 0.0399(7) Uiso 0.900(6) R 1
H32b H 0.24928(16) 0.21907(17) 0.58097(13) 0.0399(7) Uiso 0.900(6) R 1
C62 C 1.1690(2) 0.75813(17) 0.55323(14) 0.0516(5) Uani 1.000000 . .
H62a H 1.2356(2) 0.73521(17) 0.58602(14) 0.0620(6) Uiso 1.000000 R .
H62b H 1.1087(2) 0.72622(17) 0.59181(14) 0.0620(6) Uiso 1.000000 R .
C32B C 0.1051(14) 0.2331(15) 0.5332(12) 0.036(6) Uani 0.100(6) . -1
H32c H 0.0303(14) 0.2230(15) 0.5594(12) 0.043(7) Uiso 0.100(6) R -1
H32d H 0.1110(14) 0.2273(15) 0.4733(12) 0.043(7) Uiso 0.100(6) R -1
C33B C 0.1849(18) 0.1555(14) 0.5865(12) 0.030(5) Uani 0.100(6) . -1
H33c H 0.2408(18) 0.1894(14) 0.5996(12) 0.037(6) Uiso 0.100(6) R -1
H33d H 0.2221(18) 0.1118(14) 0.5512(12) 0.037(6) Uiso 0.100(6) R -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C62 1.754(2) . ?
Cl2 C62 1.767(2) . ?
F11 C50 1.3568(16) . ?
F10 C48 1.3498(16) . ?
F15 C54 1.3546(16) . ?
F20 C60 1.3522(17) . ?
F5 C42 1.3549(17) . ?
F6 C44 1.3556(16) . ?
F1 C38 1.3539(16) . ?
F12 C51 1.3458(16) . ?
F9 C47 1.3429(16) . ?
F13 C52 1.3400(16) . ?
F16 C56 1.3545(17) . ?
F14 C53 1.3483(16) . ?
F7 C45 1.3457(16) . ?
F4 C41 1.3487(17) . ?
F8 C46 1.3426(16) . ?
F2 C39 1.3477(18) . ?
F19 C59 1.3482(18) . ?
F3 C40 1.3400(17) . ?
F17 C57 1.3418(18) . ?
F18 C58 1.3431(17) . ?
C50 C49 1.3926(19) . ?
C50 C51 1.378(2) . ?
C6 C5 1.3958(19) . ?
C6 C1 1.4026(19) . ?
C6 C7 1.4672(19) . ?
C49 C54 1.392(2) . ?
C49 B2 1.657(2) . ?
C12 C13 1.5316(19) . ?
C12 C11 1.391(2) . ?
C12 C7 1.4065(19) . ?
C48 C43 1.3880(19) . ?
C48 C47 1.3882(19) . ?
C54 C53 1.384(2) . ?
C21 C20 1.4349(19) . ?
C21 C28 1.4338(19) . ?
C21 C22 1.4967(19) . ?
C21 B1 1.765(2) . ?
C37 C42 1.3936(19) . ?
C37 C38 1.388(2) . ?
C37 B2 1.648(2) . ?
C43 C44 1.3951(19) . ?
C43 B2 1.660(2) . ?
C20 C36 1.4372(19) . ?
C20 C19 1.512(2) . ?
C20 B1 1.797(2) . ?
C13 C1 1.5273(18) . ?
C13 C14 1.5486(19) . ?
C13 B1 1.593(2) . ?
C5 C4 1.386(2) . ?
C1 C2 1.390(2) . ?
C11 C10 1.396(2) . ?
C55 C60 1.387(2) . ?
C55 C56 1.394(2) . ?
C55 B2 1.654(2) . ?
C36 C29 1.430(2) . ?
C36 C35 1.503(2) . ?
C36 B1 1.774(2) . ?
C7 C8 1.394(2) . ?
C44 C45 1.379(2) . ?
C28 C29 1.427(2) . ?
C28 C27 1.5017(19) . ?
C28 B1 1.775(2) . ?
C51 C52 1.379(2) . ?
C52 C53 1.375(2) . ?
C29 C30 1.4974(19) . ?
C29 B1 1.765(2) . ?
C42 C41 1.381(2) . ?
C47 C46 1.373(2) . ?
C38 C39 1.385(2) . ?
C60 C59 1.385(2) . ?
C2 C3 1.395(2) . ?
C14 C15 1.5336(19) . ?
C59 C58 1.375(2) . ?
C56 C57 1.381(2) . ?
C22 C23 1.5416(19) . ?
C10 C9 1.397(2) . ?
C46 C45 1.379(2) . ?
C57 C58 1.373(2) . ?
C8 C9 1.388(2) . ?
C3 C4 1.393(2) . ?
C16 C15 1.529(2) . ?
C16 C17 1.521(2) . ?
C23 C24 1.527(2) . ?
C27 C26 1.544(2) . ?
C41 C40 1.379(2) . ?
C40 C39 1.374(2) . ?
C19 C18 1.537(2) . ?
C26 C25 1.535(2) . ?
C35 C34 1.540(2) . ?
C30 C31 1.540(2) . ?
C24 C25 1.536(2) . ?
C34 C33A 1.520(3) . ?
C34 C33B 1.651(19) . ?
C18 C17 1.546(2) . ?
C31 C32A 1.548(3) . ?
C31 C32B 1.509(18) . ?
C33A C32A 1.542(3) . ?
C32B C33B 1.47(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
C49 C50 F11 118.77(12) . . ?
C51 C50 F11 116.10(12) . . ?
C51 C50 C49 125.11(13) . . ?
C1 C6 C5 120.51(13) . . ?
C7 C6 C5 131.01(13) . . ?
C7 C6 C1 108.43(12) . . ?
C54 C49 C50 112.78(12) . . ?
B2 C49 C50 118.59(12) . . ?
B2 C49 C54 128.58(12) . . ?
C11 C12 C13 129.72(12) . . ?
C7 C12 C13 110.50(12) . . ?
C7 C12 C11 119.78(13) . . ?
C43 C48 F10 121.15(12) . . ?
C47 C48 F10 114.34(12) . . ?
C47 C48 C43 124.50(13) . . ?
C49 C54 F15 121.29(12) . . ?
C53 C54 F15 114.66(12) . . ?
C53 C54 C49 124.05(13) . . ?
C28 C21 C20 108.34(12) . . ?
C22 C21 C20 128.58(13) . . ?
C22 C21 C28 123.01(12) . . ?
B1 C21 C20 67.42(9) . . ?
B1 C21 C28 66.46(9) . . ?
B1 C21 C22 134.07(11) . . ?
C38 C37 C42 113.30(12) . . ?
B2 C37 C42 119.83(12) . . ?
B2 C37 C38 126.79(12) . . ?
C44 C43 C48 112.80(12) . . ?
B2 C43 C48 127.34(12) . . ?
B2 C43 C44 119.40(12) . . ?
C36 C20 C21 107.26(12) . . ?
C19 C20 C21 127.25(13) . . ?
C19 C20 C36 125.22(13) . . ?
B1 C20 C21 65.07(9) . . ?
B1 C20 C36 65.45(9) . . ?
B1 C20 C19 139.50(12) . . ?
C1 C13 C12 101.11(11) . . ?
C14 C13 C12 114.51(11) . . ?
C14 C13 C1 110.57(11) . . ?
B1 C13 C12 107.71(11) . . ?
B1 C13 C1 107.46(11) . . ?
B1 C13 C14 114.46(11) . . ?
C4 C5 C6 118.76(13) . . ?
C13 C1 C6 111.00(12) . . ?
C2 C1 C6 120.38(12) . . ?
C2 C1 C13 128.61(12) . . ?
C10 C11 C12 119.21(13) . . ?
C56 C55 C60 113.30(13) . . ?
B2 C55 C60 127.24(12) . . ?
B2 C55 C56 119.15(12) . . ?
C29 C36 C20 108.34(12) . . ?
C35 C36 C20 126.82(13) . . ?
C35 C36 C29 124.84(13) . . ?
B1 C36 C20 67.10(9) . . ?
B1 C36 C29 65.82(9) . . ?
B1 C36 C35 133.35(11) . . ?
C12 C7 C6 108.72(12) . . ?
C8 C7 C6 130.34(13) . . ?
C8 C7 C12 120.91(13) . . ?
C43 C44 F6 119.43(12) . . ?
C45 C44 F6 115.82(12) . . ?
C45 C44 C43 124.74(13) . . ?
C29 C28 C21 107.89(12) . . ?
C27 C28 C21 125.46(13) . . ?
C27 C28 C29 126.56(13) . . ?
B1 C28 C21 65.75(9) . . ?
B1 C28 C29 65.86(9) . . ?
B1 C28 C27 131.49(11) . . ?
C50 C51 F12 120.75(13) . . ?
C52 C51 F12 120.01(12) . . ?
C52 C51 C50 119.23(13) . . ?
C51 C52 F13 120.90(13) . . ?
C53 C52 F13 120.50(13) . . ?
C53 C52 C51 118.60(13) . . ?
C54 C53 F14 120.60(12) . . ?
C52 C53 F14 119.31(12) . . ?
C52 C53 C54 120.09(13) . . ?
C28 C29 C36 108.12(12) . . ?
C30 C29 C36 124.28(13) . . ?
C30 C29 C28 127.60(13) . . ?
B1 C29 C36 66.52(9) . . ?
B1 C29 C28 66.57(9) . . ?
B1 C29 C30 131.97(11) . . ?
C37 C42 F5 119.09(12) . . ?
C41 C42 F5 116.20(13) . . ?
C41 C42 C37 124.70(14) . . ?
C48 C47 F9 120.61(13) . . ?
C46 C47 F9 119.69(12) . . ?
C46 C47 C48 119.68(13) . . ?
C37 C38 F1 121.18(12) . . ?
C39 C38 F1 114.99(13) . . ?
C39 C38 C37 123.83(14) . . ?
C55 C60 F20 121.94(12) . . ?
C59 C60 F20 114.28(13) . . ?
C59 C60 C55 123.78(14) . . ?
C3 C2 C1 118.86(13) . . ?
C15 C14 C13 116.17(12) . . ?
C60 C59 F19 120.30(14) . . ?
C58 C59 F19 119.64(13) . . ?
C58 C59 C60 120.05(14) . . ?
C55 C56 F16 119.21(13) . . ?
C57 C56 F16 116.10(13) . . ?
C57 C56 C55 124.69(14) . . ?
C23 C22 C21 109.49(11) . . ?
C9 C10 C11 120.66(14) . . ?
C47 C46 F8 120.46(14) . . ?
C45 C46 F8 120.81(13) . . ?
C45 C46 C47 118.72(13) . . ?
C56 C57 F17 120.73(15) . . ?
C58 C57 F17 120.08(14) . . ?
C58 C57 C56 119.19(14) . . ?
C9 C8 C7 118.88(13) . . ?
C8 C9 C10 120.54(13) . . ?
C4 C3 C2 120.58(13) . . ?
C3 C4 C5 120.89(13) . . ?
C17 C16 C15 113.15(13) . . ?
C16 C15 C14 112.97(12) . . ?
C59 C58 F18 120.24(15) . . ?
C57 C58 F18 120.83(15) . . ?
C57 C58 C59 118.92(13) . . ?
C24 C23 C22 114.32(12) . . ?
C26 C27 C28 111.76(12) . . ?
C42 C41 F4 120.66(14) . . ?
C40 C41 F4 120.12(13) . . ?
C40 C41 C42 119.22(14) . . ?
C41 C40 F3 120.56(14) . . ?
C39 C40 F3 120.72(15) . . ?
C39 C40 C41 118.72(13) . . ?
C44 C45 F7 121.08(13) . . ?
C46 C45 F7 119.38(13) . . ?
C46 C45 C44 119.53(13) . . ?
C38 C39 F2 119.71(14) . . ?
C40 C39 F2 120.10(13) . . ?
C40 C39 C38 120.18(14) . . ?
C18 C19 C20 121.15(12) . . ?
C25 C26 C27 116.62(13) . . ?
C34 C35 C36 111.07(12) . . ?
C31 C30 C29 109.32(12) . . ?
C25 C24 C23 115.69(13) . . ?
C24 C25 C26 116.64(13) . . ?
C33A C34 C35 115.36(14) . . ?
C33B C34 C35 114.5(5) . . ?
C33B C34 C33A 31.4(8) . . ?
C17 C18 C19 114.75(13) . . ?
C18 C17 C16 113.23(13) . . ?
C32A C31 C30 115.13(14) . . ?
C32B C31 C30 106.6(6) . . ?
C32B C31 C32A 40.9(7) . . ?
C37 B2 C49 103.73(10) . . ?
C43 B2 C49 113.22(11) . . ?
C43 B2 C37 113.33(11) . . ?
C55 B2 C49 113.09(11) . . ?
C55 B2 C37 112.17(11) . . ?
C55 B2 C43 101.67(10) . . ?
C32A C33A C34 116.81(18) . . ?
C20 B1 C21 47.51(7) . . ?
C13 B1 C21 139.16(12) . . ?
C13 B1 C20 144.22(12) . . ?
C36 B1 C21 81.60(9) . . ?
C36 B1 C20 47.45(7) . . ?
C36 B1 C13 137.61(12) . . ?
C28 B1 C21 47.80(7) . . ?
C28 B1 C20 81.27(9) . . ?
C28 B1 C13 131.10(11) . . ?
C28 B1 C36 81.36(9) . . ?
C29 B1 C21 81.89(9) . . ?
C29 B1 C20 81.47(9) . . ?
C29 B1 C13 129.89(11) . . ?
C29 B1 C36 47.66(8) . . ?
C29 B1 C28 47.57(8) . . ?
C33A C32A C31 115.14(16) . . ?
Cl2 C62 Cl1 112.65(11) . . ?
C33B C32B C31 109.7(13) . . ?
C32B C33B C34 115.2(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
F11 C50 C49 C54 -178.38(12) . . . . ?
F11 C50 C49 B2 -0.66(14) . . . . ?
F11 C50 C51 F12 0.49(13) . . . . ?
F11 C50 C51 C52 -179.00(11) . . . . ?
F10 C48 C43 C44 -178.41(13) . . . . ?
F10 C48 C43 B2 -6.28(16) . . . . ?
F10 C48 C47 F9 -0.77(13) . . . . ?
F10 C48 C47 C46 177.90(11) . . . . ?
F15 C54 C49 C50 175.57(13) . . . . ?
F15 C54 C49 B2 -1.87(17) . . . . ?
F15 C54 C53 F14 1.38(14) . . . . ?
F15 C54 C53 C52 -177.98(11) . . . . ?
F20 C60 C55 C56 -176.25(13) . . . . ?
F20 C60 C55 B2 -2.81(17) . . . . ?
F20 C60 C59 F19 -3.13(14) . . . . ?
F20 C60 C59 C58 177.67(12) . . . . ?
F5 C42 C37 C38 -178.21(12) . . . . ?
F5 C42 C37 B2 -1.34(15) . . . . ?
F5 C42 C41 F4 -1.28(14) . . . . ?
F5 C42 C41 C40 178.82(12) . . . . ?
F6 C44 C43 C48 -179.90(12) . . . . ?
F6 C44 C43 B2 7.28(15) . . . . ?
F6 C44 C45 F7 -2.07(14) . . . . ?
F6 C44 C45 C46 179.05(12) . . . . ?
F1 C38 C37 C42 177.55(13) . . . . ?
F1 C38 C37 B2 0.95(17) . . . . ?
F1 C38 C39 F2 1.03(14) . . . . ?
F1 C38 C39 C40 -178.84(12) . . . . ?
F12 C51 C50 C49 178.40(12) . . . . ?
F12 C51 C52 F13 -0.92(15) . . . . ?
F12 C51 C52 C53 178.83(12) . . . . ?
F9 C47 C48 C43 179.91(12) . . . . ?
F9 C47 C46 F8 0.36(15) . . . . ?
F9 C47 C46 C45 179.20(13) . . . . ?
F13 C52 C51 C50 178.57(12) . . . . ?
F13 C52 C53 F14 1.82(15) . . . . ?
F13 C52 C53 C54 -178.81(12) . . . . ?
F16 C56 C55 C60 176.90(12) . . . . ?
F16 C56 C55 B2 2.88(15) . . . . ?
F16 C56 C57 F17 1.02(14) . . . . ?
F16 C56 C57 C58 -178.45(12) . . . . ?
F14 C53 C54 C49 -179.03(12) . . . . ?
F14 C53 C52 C51 -177.93(12) . . . . ?
F7 C45 C44 C43 177.51(12) . . . . ?
F7 C45 C46 F8 0.72(15) . . . . ?
F7 C45 C46 C47 -178.11(13) . . . . ?
F4 C41 C42 C37 177.82(12) . . . . ?
F4 C41 C40 F3 0.72(15) . . . . ?
F4 C41 C40 C39 -179.35(13) . . . . ?
F8 C46 C47 C48 -178.33(13) . . . . ?
F8 C46 C45 C44 179.62(13) . . . . ?
F2 C39 C38 C37 -179.35(12) . . . . ?
F2 C39 C40 F3 0.11(16) . . . . ?
F2 C39 C40 C41 -179.82(13) . . . . ?
F19 C59 C60 C55 177.56(12) . . . . ?
F19 C59 C58 F18 -0.10(15) . . . . ?
F19 C59 C58 C57 -179.38(13) . . . . ?
F3 C40 C41 C42 -179.37(13) . . . . ?
F3 C40 C39 C38 179.98(13) . . . . ?
F17 C57 C56 C55 -179.18(12) . . . . ?
F17 C57 C58 F18 1.57(15) . . . . ?
F17 C57 C58 C59 -179.16(13) . . . . ?
F18 C58 C59 C60 179.10(13) . . . . ?
F18 C58 C57 C56 -178.96(13) . . . . ?
C50 C49 C54 C53 -4.00(14) . . . . ?
C50 C49 B2 C37 -63.06(12) . . . . ?
C50 C49 B2 C43 60.20(13) . . . . ?
C50 C49 B2 C55 175.18(12) . . . . ?
C50 C51 C52 C53 -1.68(16) . . . . ?
C6 C5 C4 C3 0.90(16) . . . . ?
C6 C1 C13 C12 4.52(12) . . . . ?
C6 C1 C13 C14 126.20(12) . . . . ?
C6 C1 C13 B1 -108.24(12) . . . . ?
C6 C1 C2 C3 1.73(15) . . . . ?
C6 C7 C12 C13 3.61(12) . . . . ?
C6 C7 C12 C11 -176.82(11) . . . . ?
C6 C7 C8 C9 176.73(15) . . . . ?
C49 C54 C53 C52 1.62(16) . . . . ?
C49 B2 C37 C42 -65.55(12) . . . . ?
C49 B2 C37 C38 110.85(11) . . . . ?
C49 B2 C43 C48 9.27(15) . . . . ?
C49 B2 C43 C44 -179.07(11) . . . . ?
C49 B2 C55 C60 129.42(12) . . . . ?
C49 B2 C55 C56 -57.47(13) . . . . ?
C12 C13 C1 C2 -174.06(10) . . . . ?
C12 C13 C14 C15 -65.86(13) . . . . ?
C12 C13 B1 C21 49.23(14) . . . . ?
C12 C13 B1 C20 129.93(11) . . . . ?
C12 C13 B1 C36 -151.33(10) . . . . ?
C12 C13 B1 C28 -20.04(13) . . . . ?
C12 C13 B1 C29 -84.07(12) . . . . ?
C12 C11 C10 C9 -0.46(16) . . . . ?
C12 C7 C8 C9 -1.17(15) . . . . ?
C48 C43 C44 C45 0.53(15) . . . . ?
C48 C43 B2 C37 127.06(14) . . . . ?
C48 C43 B2 C55 -112.36(15) . . . . ?
C48 C47 C46 C45 0.51(16) . . . . ?
C54 C53 C52 C51 1.43(16) . . . . ?
C21 C20 C36 C29 1.36(12) . . . . ?
C21 C20 C36 C35 -179.08(10) . . . . ?
C21 C20 C36 B1 -51.16(12) . . . . ?
C21 C20 C19 C18 60.72(16) . . . . ?
C21 C28 C29 C36 -1.37(12) . . . . ?
C21 C28 C29 C30 177.74(10) . . . . ?
C21 C28 C29 B1 51.86(12) . . . . ?
C21 C28 C27 C26 82.65(15) . . . . ?
C21 C22 C23 C24 49.74(13) . . . . ?
C21 B1 C13 C1 157.43(18) . . . . ?
C21 B1 C13 C14 -79.36(18) . . . . ?
C37 C42 C41 C40 -2.09(17) . . . . ?
C37 C38 C39 C40 0.79(17) . . . . ?
C37 B2 C43 C44 -61.28(13) . . . . ?
C37 B2 C55 C60 12.53(15) . . . . ?
C37 B2 C55 C56 -174.36(11) . . . . ?
C43 C44 C45 C46 -1.37(17) . . . . ?
C43 B2 C55 C60 -108.86(11) . . . . ?
C43 B2 C55 C56 64.24(12) . . . . ?
C20 C36 C29 C28 0.00(12) . . . . ?
C20 C36 C29 C30 -179.15(11) . . . . ?
C20 C36 C29 B1 -53.26(12) . . . . ?
C20 C36 C35 C34 -96.82(16) . . . . ?
C20 C19 C18 C17 76.27(15) . . . . ?
C20 B1 C13 C1 -121.9(2) . . . . ?
C20 B1 C13 C14 1.3(2) . . . . ?
C13 C1 C2 C3 -179.81(14) . . . . ?
C13 C14 C15 C16 -138.46(13) . . . . ?
C5 C4 C3 C2 -0.87(17) . . . . ?
C1 C2 C3 C4 -0.46(16) . . . . ?
C11 C10 C9 C8 0.79(17) . . . . ?
C55 C60 C59 C58 -1.64(17) . . . . ?
C55 C56 C57 C58 1.35(17) . . . . ?
C36 C29 C28 C27 -178.08(10) . . . . ?
C36 C29 C28 B1 -53.23(12) . . . . ?
C36 C29 C30 C31 -91.57(15) . . . . ?
C36 C35 C34 C33A -74.66(17) . . . . ?
C36 C35 C34 C33B -40.0(9) . . . . ?
C7 C8 C9 C10 0.03(16) . . . . ?
C44 C45 C46 C47 0.79(16) . . . . ?
C28 C29 C30 C31 89.45(16) . . . . ?
C28 C27 C26 C25 -71.07(14) . . . . ?
C29 C30 C31 C32A 44.66(15) . . . . ?
C29 C30 C31 C32B 87.7(8) . . . . ?
C42 C41 C40 C39 0.56(16) . . . . ?
C38 C39 C40 C41 0.05(17) . . . . ?
C60 C59 C58 C57 -0.18(17) . . . . ?
C14 C15 C16 C17 66.47(14) . . . . ?
C59 C58 C57 C56 0.31(17) . . . . ?
C22 C23 C24 C25 55.94(14) . . . . ?
C16 C17 C18 C19 -125.92(13) . . . . ?
C23 C24 C25 C26 -104.80(13) . . . . ?
C27 C26 C25 C24 70.79(15) . . . . ?
C35 C34 C33A C32A 72.60(15) . . . . ?
C35 C34 C33B C32B -64.0(8) . . . . ?
C30 C31 C32A C33A 58.48(16) . . . . ?
C30 C31 C32B C33B -83.6(8) . . . . ?
C34 C33A C32A C31 -104.69(17) . . . . ?
C34 C33B C32B C31 113.2(11) . . . . ?


_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
;
####################################################################### 
# 
# 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_04117_autored
_database_code_depnum_ccdc_archive 'CCDC 2297989'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H45 B'
_chemical_formula_sum            'C36 H45 B'
_chemical_formula_weight         488.53
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2748(2)
_cell_length_b                   15.6480(2)
_cell_length_c                   16.1985(2)
_cell_angle_alpha                103.9700(10)
_cell_angle_beta                 97.9440(10)
_cell_angle_gamma                107.094(2)
_cell_volume                     2811.60(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21075
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.6260
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 8 0.1197
1 0 10 0.1050
2 8 0 0.1994
1 6 -10 0.0755
-2 -7 -2 0.0653
-3 -7 7 0.1144
-7 0 5 0.1004
-6 9 -2 0.1088
7 1 -5 0.1184
7 -7 0 0.0810

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.481
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 118.00   0.50    0.21    --  104.88  30.00 120.00   60
  2  ω    132.00 157.00   0.50    0.21    --  104.88  30.00 120.00   50
  3  ω     84.00 176.00   0.50    0.21    --  104.88  45.00  30.00  184
  4  ω     89.00 140.00   0.50    0.21    --  104.88  95.00 -43.00  102
  5  ω     29.00  54.00   0.50    0.21    --  104.88 -45.00  90.00   50
  6  ω     41.00  66.00   0.50    0.21    --  104.88 -61.00 150.00   50
  7  ω     31.00 106.00   0.50    0.21    --  104.88 -77.00  60.00  150
  8  ω     31.00 106.00   0.50    0.21    --  104.88 -77.00 -90.00  150
  9  ω     70.00 106.00   0.50    0.21    --  104.88 -77.00-150.00   72
 10  ω     39.00  65.00   0.50    0.21    --  104.88 -77.00-150.00   52
 11  ω     30.00  55.00   0.50    0.21    --  104.88 -45.00-150.00   50
 12  ω     19.00  94.00   0.50    0.05    --   41.30-125.00-180.00  150
 13  ω     33.00  76.00   0.50    0.21    --  104.88-125.00-120.00   86
 14  ω     87.00 112.00   0.50    0.21    --  104.88-125.00   0.00   50
 15  ω     76.00 112.00   0.50    0.21    --  104.88-125.00  60.00   72
 16  ω     74.00 112.00   0.50    0.21    --  104.88-125.00  90.00   76
 17  ω     31.00  57.00   0.50    0.21    --  104.88-125.00  90.00   52
 18  ω     35.00  61.00   0.50    0.21    --  104.88-125.00  60.00   52
 19  ω     35.00  76.00   0.50    0.21    --  104.88 -94.00  60.00   82
 20  ω     36.00  77.00   0.50    0.21    --  104.88 -94.00   0.00   82
 21  ω     62.00 106.00   0.50    0.21    --  104.88 -94.00  90.00   88
 22  ω     75.00 103.00   0.50    0.21    --  104.88 -95.00-153.00   56
 23  ω     72.00 104.00   0.50    0.21    --  104.88 -94.00-180.00   64
 24  ω    -26.00  76.00   0.50    0.05    --   41.30 -95.00-153.00  204
 25  ω    -20.00   6.00   0.50    0.05    --  -41.30  19.00-150.00   52
 26  ω    -15.00  36.00   0.50    0.05    --  -41.30  37.00 120.00  102
 27  ω    -66.00  33.00   0.50    0.05    --  -41.30  77.00  60.00  198
 28  ω    -39.00  35.00   0.50    0.05    --  -41.30  37.00  30.00  148
 29  ω      4.00  31.00   0.50    0.05    --  -41.30  37.00 -30.00   54
 30  ω    -39.00 -13.00   0.50    0.05    --  -41.30  37.00 -30.00   52
 31  ω    -52.00   1.00   0.50    0.05    --  -41.30  95.00 -43.00  106
 32  ω   -102.00 -47.00   0.50    0.21    -- -104.00 125.00 120.00  110
 33  ω    -66.00 -41.00   0.50    0.21    -- -104.00  61.00  30.00   50
 34  ω    -66.00 -41.00   0.50    0.21    -- -104.00  61.00 -30.00   50
 35  ω    -77.00 -52.00   0.50    0.21    -- -104.00  95.00 -43.00   50
 36  ω    -62.00 -30.00   0.50    0.21    -- -104.00  61.00-120.00   64
 37  ω   -109.00 -54.00   0.50    0.21    -- -104.00 -15.00-120.00  110
 38  ω   -159.00-115.00   0.50    0.21    -- -104.00 -15.00-120.00   88
 39  ω   -175.00-128.00   0.50    0.21    -- -104.00 -45.00  60.00   94
 40  ω   -159.00-131.00   0.50    0.21    -- -104.00 -30.00 150.00   56
 41  ω   -158.00 -82.00   0.50    0.21    -- -104.00 -45.00 120.00  152
 42  ω   -108.00 -82.00   0.50    0.21    -- -104.00 -45.00  60.00   52
 43  ω   -142.00 -86.00   0.50    0.21    -- -104.00 -94.00 -60.00  112
 44  ω   -173.00 -84.00   0.50    0.21    -- -104.00 -95.00-153.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9896
_reflns_number_total             11136
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.020
_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)+(0.0597P)²+0.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H01R)=Sof(H01S)=Sof(H2AA)=Sof(H2AB)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(H01T)=Sof(H01U)=Sof(C021)=Sof(H02E)=Sof(H02F)=Sof(C022)=Sof(H02G)=
 Sof(H02H)=Sof(H2BC)=Sof(H2BD)=FVAR(1)
 Sof(H01G)=Sof(H01H)=Sof(H02A)=Sof(H02B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=1-FVAR(2)
 Sof(H01I)=Sof(H01J)=Sof(C01W)=Sof(H01V)=Sof(H01W)=Sof(C01Z)=Sof(H01X)=
 Sof(H01Y)=Sof(H02C)=Sof(H02D)=FVAR(2)
 Sof(H00S)=Sof(H00T)=Sof(H7)=Sof(HI)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=1-FVAR(3)
 Sof(H00V)=Sof(H00W)=Sof(HG)=Sof(HH)=Sof(C01M)=Sof(H9)=Sof(HK)=Sof(C01T)=
 Sof(H14)=Sof(HM)=FVAR(3)
3.a Ternary CH refined with riding coordinates:
 C001(H001), C002(H002), C005(H005), C00B(H00B), C00C(H00X), C00G(H00),
 C00I(H1), C00L(H00L), C00R(H00R), C00Z(H00Z)
3.b Secondary CH2 refined with riding coordinates:
 C003(H00K,H00M), C006(H00N,H00O), C007(H00P,H00Q), C008(H00V,H00W), C008(H00S,
 H00T), C00N(H2,H), C00O(H00A,H00C), C00P(H3,HA), C00T(H00D,H00E), C00V(H4,HB),
 C00W(H00F,H00G), C00X(H00H,H00I), C010(H01A,H01B), C011(H01C,H01D), C015(H01E,
 H01F), C017(H01Z,HC), C018(H01,HD), C019(H01I,H01J), C019(H01G,H01H), C01A(H5,
 HE), C01C(H6,HF), C01F(HG,HH), C01F(H7,HI), C01J(H8,HJ), C01M(H9,HK), C01N(H10,
 HL), C01O(H01O,H01P), C01T(H14,HM), C01U(H01T,H01U), C01U(H01R,H01S),
 C01W(H01V,H01W), C01Z(H01X,H01Y), C020(H02C,H02D), C020(H02A,H02B), C021(H02E,
 H02F), C022(H02G,H02H), C2(H2BC,H2BD), C2(H2AA,H2AB), C1(H1A,H1B), C3(H3A,H3B),
  C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00U(H00U), C00Y(H00Y), C013(H013), C016(H016), C01B(H01K),
 C01D(H01L), C01E(H01M), C01I(H01N), C01P(H01Q), C01Q(H11), C01R(H12),
 C01S(H13), C01V(H15), C01X(H16), C01Y(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C001 C -0.11567(10) 0.70030(8) -0.52609(7) 0.0261(2) Uani 1 1 d . . . . .
H001 H -0.084339 0.765900 -0.486027 0.031 Uiso 1 1 calc R U . . .
C002 C -0.22756(12) 0.52958(8) -0.49742(8) 0.0301(3) Uani 1 1 d . . . . .
H002 H -0.290940 0.530435 -0.464850 0.036 Uiso 1 1 calc R U . . .
C003 C -0.16772(12) 0.46529(8) -0.46662(8) 0.0313(3) Uani 1 1 d . . . . .
H00K H -0.223416 0.400198 -0.486180 0.038 Uiso 1 1 calc R U . . .
H00M H -0.099792 0.466073 -0.493398 0.038 Uiso 1 1 calc R U . . .
C004 C 0.44016(10) 0.81682(9) 0.16794(7) 0.0288(2) Uani 1 1 d . . . . .
C005 C 0.32190(11) 0.67218(8) -0.03844(8) 0.0294(3) Uani 1 1 d . . . . .
H005 H 0.281615 0.644057 0.003174 0.035 Uiso 1 1 calc R U . . .
C006 C -0.12664(12) 0.49702(8) -0.36740(8) 0.0312(3) Uani 1 1 d . . . . .
H00N H -0.194272 0.498563 -0.340854 0.037 Uiso 1 1 calc R U . . .
H00O H -0.095707 0.451016 -0.349311 0.037 Uiso 1 1 calc R U . . .
C007 C -0.03218(11) 0.59347(8) -0.33340(8) 0.0300(3) Uani 1 1 d . . . . .
H00P H 0.040708 0.588129 -0.350062 0.036 Uiso 1 1 calc R U . . .
H00Q H -0.016451 0.613704 -0.268821 0.036 Uiso 1 1 calc R U . . .
C008 C -0.01589(12) 0.68433(9) -0.56994(8) 0.0329(3) Uani 1 1 d . . . . .
H00V H 0.039124 0.670751 -0.528474 0.039 Uiso 0.885(5) 1 calc R U P A 3
H00W H -0.050050 0.628198 -0.621653 0.039 Uiso 0.885(5) 1 calc R U P A 3
H00S H -0.034042 0.615898 -0.593280 0.039 Uiso 0.115(5) 1 calc R U P A -3
H00T H 0.056958 0.708878 -0.523818 0.039 Uiso 0.115(5) 1 calc R U P A -3
C009 C 0.49471(10) 0.75318(8) 0.11358(8) 0.0279(2) Uani 1 1 d . . . . .
C00A C 0.44084(11) 0.66202(9) 0.13325(8) 0.0301(3) Uani 1 1 d . . . . .
C00B C 0.50970(12) 0.83381(9) -0.01688(8) 0.0351(3) Uani 1 1 d . . . . .
H00B H 0.509029 0.893581 0.022535 0.042 Uiso 1 1 calc R U . . .
C00C C -0.22263(11) 0.69400(8) -0.59319(8) 0.0282(2) Uani 1 1 d . . . . .
H00X H -0.216632 0.661265 -0.652684 0.034 Uiso 1 1 calc R U . . .
C00D C 0.35546(11) 0.66829(10) 0.18115(8) 0.0322(3) Uani 1 1 d . . . . .
C00E C 0.35511(11) 0.76388(10) 0.20283(8) 0.0325(3) Uani 1 1 d . . . . .
C00F C -0.06204(11) 0.67043(8) -0.36692(7) 0.0289(3) Uani 1 1 d . . . . .
C00G C -0.34222(11) 0.64161(9) -0.57831(8) 0.0307(3) Uani 1 1 d . . . . .
H00 H -0.335800 0.656464 -0.513846 0.037 Uiso 1 1 calc R U . . .
C00H C -0.34436(11) 0.78458(9) -0.60413(8) 0.0322(3) Uani 1 1 d . . . . .
C00I C -0.42571(11) 0.68714(9) -0.61452(8) 0.0342(3) Uani 1 1 d . . . . .
H1 H -0.453797 0.654458 -0.678635 0.041 Uiso 1 1 calc R U . . .
C00J C 0.46202(12) 0.91269(10) 0.18615(8) 0.0353(3) Uani 1 1 d . . . . .
H00J H 0.518132 0.949260 0.162165 0.042 Uiso 1 1 calc R U . . .
C00K C 0.04559(13) 0.75608(9) -0.34929(8) 0.0356(3) Uani 1 1 d . . . . .
C00L C 0.23244(12) 0.70006(8) -0.09372(8) 0.0315(3) Uani 1 1 d . . . . .
H00L H 0.231266 0.674333 -0.156792 0.038 Uiso 1 1 calc R U . . .
C00M C -0.14310(13) 0.71327(9) -0.32066(8) 0.0339(3) Uani 1 1 d . . . . .
C00N C -0.12731(12) 0.87322(9) -0.58162(10) 0.0370(3) Uani 1 1 d . . . . .
H2 H -0.073468 0.884540 -0.525573 0.044 Uiso 1 1 calc R U . . .
H H -0.153337 0.928079 -0.576496 0.044 Uiso 1 1 calc R U . . .
C00O C 0.63841(13) 0.83815(11) -0.00087(10) 0.0445(3) Uani 1 1 d . . . . .
H00A H 0.642948 0.776898 -0.031807 0.053 Uiso 1 1 calc R U . . .
H00C H 0.684760 0.886191 -0.024365 0.053 Uiso 1 1 calc R U . . .
C00P C -0.28815(13) 0.49294(9) -0.59472(8) 0.0365(3) Uani 1 1 d . . . . .
H3 H -0.228793 0.508054 -0.629475 0.044 Uiso 1 1 calc R U . . .
HA H -0.324335 0.423929 -0.611660 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.10829(12) 0.66486(9) -0.08082(9) 0.0359(3) Uani 1 1 d . . . . .
C00R C 0.13599(13) 0.81450(9) -0.09731(8) 0.0372(3) Uani 1 1 d . . . . .
H00R H 0.118619 0.804173 -0.161817 0.045 Uiso 1 1 calc R U . . .
C00S C -0.23268(11) 0.78835(9) -0.59408(8) 0.0314(3) Uani 1 1 d . . . . .
C00T C 0.62961(11) 0.78535(10) 0.13469(9) 0.0361(3) Uani 1 1 d . . . . .
H00D H 0.658527 0.808268 0.198924 0.043 Uiso 1 1 calc R U . . .
H00E H 0.653392 0.730413 0.112618 0.043 Uiso 1 1 calc R U . . .
C00U C 0.46537(13) 0.57928(10) 0.11047(9) 0.0380(3) Uani 1 1 d . . . . .
H00U H 0.524167 0.574644 0.078908 0.046 Uiso 1 1 calc R U . . .
C00V C -0.38235(13) 0.53504(9) -0.61631(9) 0.0385(3) Uani 1 1 d . . . . .
H4 H -0.450860 0.506702 -0.593816 0.046 Uiso 1 1 calc R U . . .
HB H -0.407982 0.518190 -0.680564 0.046 Uiso 1 1 calc R U . . .
C00W C 0.34831(14) 0.85720(10) -0.11626(9) 0.0410(3) Uani 1 1 d . . . . .
H00F H 0.312039 0.843080 -0.178706 0.049 Uiso 1 1 calc R U . . .
H00G H 0.370459 0.925530 -0.089024 0.049 Uiso 1 1 calc R U . . .
C00X C 0.12259(13) 0.90835(9) -0.05533(9) 0.0382(3) Uani 1 1 d . . . . .
H00H H 0.039258 0.901833 -0.072398 0.046 Uiso 1 1 calc R U . . .
H00I H 0.167991 0.955436 -0.080227 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.29137(12) 0.59165(11) 0.20406(9) 0.0422(3) Uani 1 1 d . . . . .
H00Y H 0.232056 0.595670 0.235244 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.25727(12) 0.80642(8) -0.07289(8) 0.0320(3) Uani 1 1 d . . . . .
H00Z H 0.286505 0.834771 -0.008254 0.038 Uiso 1 1 calc R U . . .
C010 C 0.68911(12) 0.86220(11) 0.09635(10) 0.0424(3) Uani 1 1 d . . . . .
H01A H 0.679880 0.921568 0.127318 0.051 Uiso 1 1 calc R U . . .
H01B H 0.773842 0.871892 0.105929 0.051 Uiso 1 1 calc R U . . .
C011 C 0.45922(14) 0.83132(10) -0.10984(9) 0.0413(3) Uani 1 1 d . . . . .
H01C H 0.518846 0.875500 -0.129062 0.050 Uiso 1 1 calc R U . . .
H01D H 0.441248 0.767657 -0.149799 0.050 Uiso 1 1 calc R U . . .
C012 C 0.05594(13) 0.72881(9) -0.08178(9) 0.0393(3) Uani 1 1 d . . . . .
C013 C 0.15445(14) 0.76144(11) -0.36779(9) 0.0447(4) Uani 1 1 d . . . . .
H013 H 0.169920 0.706131 -0.393440 0.054 Uiso 1 1 calc R U . . .
C014 C -0.09085(16) 0.81149(10) -0.29002(8) 0.0435(4) Uani 1 1 d . . . . .
C015 C 0.05573(13) 0.57107(9) -0.06681(10) 0.0409(3) Uani 1 1 d . . . . .
H01E H -0.026291 0.563098 -0.062984 0.049 Uiso 1 1 calc R U . . .
H01F H 0.098070 0.573088 -0.009338 0.049 Uiso 1 1 calc R U . . .
C016 C -0.25342(14) 0.67080(11) -0.30722(8) 0.0396(3) Uani 1 1 d . . . . .
H016 H -0.290277 0.604734 -0.328923 0.048 Uiso 1 1 calc R U . . .
C017 C -0.43503(13) 0.81407(11) -0.43242(9) 0.0427(3) Uani 1 1 d . . . . .
H01Z H -0.354130 0.818625 -0.437290 0.051 Uiso 1 1 calc R U . . .
HC H -0.435696 0.829697 -0.369553 0.051 Uiso 1 1 calc R U . . .
C018 C -0.53486(12) 0.67905(11) -0.57646(9) 0.0393(3) Uani 1 1 d . . . . .
H01 H -0.578381 0.714550 -0.601377 0.047 Uiso 1 1 calc R U . . .
HD H -0.585782 0.612436 -0.596692 0.047 Uiso 1 1 calc R U . . .
C019 C 0.16123(15) 0.94661(10) 0.04422(10) 0.0438(3) Uani 1 1 d . . . . .
H01I H 0.247514 0.965121 0.060118 0.053 Uiso 0.843(4) 1 calc R U P B 2
H01J H 0.141714 1.004379 0.062540 0.053 Uiso 0.843(4) 1 calc R U P B 2
H01G H 0.185701 1.015772 0.065215 0.053 Uiso 0.157(4) 1 calc R U P B -2
H01H H 0.224245 0.925730 0.067980 0.053 Uiso 0.157(4) 1 calc R U P B -2
C01A C -0.38852(13) 0.86356(10) -0.60996(9) 0.0399(3) Uani 1 1 d . . . . .
H5 H -0.470413 0.836476 -0.644239 0.048 Uiso 1 1 calc R U . . .
HE H -0.341524 0.900499 -0.642504 0.048 Uiso 1 1 calc R U . . .
C01B C 0.40214(15) 0.50334(10) 0.13478(10) 0.0470(4) Uani 1 1 d . . . . .
H01K H 0.418334 0.446499 0.119861 0.056 Uiso 1 1 calc R U . . .
C01C C -0.51487(13) 0.71342(11) -0.47692(9) 0.0426(3) Uani 1 1 d . . . . .
H6 H -0.591863 0.706205 -0.461833 0.051 Uiso 1 1 calc R U . . .
HF H -0.481764 0.671980 -0.452278 0.051 Uiso 1 1 calc R U . . .
C01D C 0.31590(14) 0.50957(11) 0.18047(10) 0.0488(4) Uani 1 1 d . . . . .
H01L H 0.273050 0.456674 0.195775 0.059 Uiso 1 1 calc R U . . .
C01E C 0.29327(13) 0.80649(13) 0.25528(9) 0.0455(4) Uani 1 1 d . . . . .
H01M H 0.234865 0.770299 0.277872 0.055 Uiso 1 1 calc R U . . .
C01F C -0.05814(14) 0.86791(12) -0.65412(12) 0.0483(4) Uani 1 1 d . . . . .
HG H 0.010373 0.926314 -0.636700 0.058 Uiso 0.885(5) 1 calc R U P A 3
HH H -0.108440 0.867120 -0.707826 0.058 Uiso 0.885(5) 1 calc R U P A 3
H7 H -0.027168 0.929215 -0.664899 0.058 Uiso 0.115(5) 1 calc R U P A -3
HI H -0.105863 0.819958 -0.709393 0.058 Uiso 0.115(5) 1 calc R U P A -3
C01H C 0.02508(15) 0.83777(9) -0.30849(8) 0.0438(4) Uani 1 1 d . . . . .
C01I C 0.40119(15) 0.95447(11) 0.23963(9) 0.0465(4) Uani 1 1 d . . . . .
H01N H 0.416905 1.020054 0.252863 0.056 Uiso 1 1 calc R U . . .
C01J C -0.38448(14) 0.93009(11) -0.52208(11) 0.0463(3) Uani 1 1 d . . . . .
H8 H -0.303530 0.954016 -0.486356 0.056 Uiso 1 1 calc R U . . .
HJ H -0.403131 0.984387 -0.532904 0.056 Uiso 1 1 calc R U . . .
B01K B -0.13760(12) 0.63340(9) -0.46635(9) 0.0270(3) Uani 1 1 d . . . . .
B01L B 0.43764(12) 0.75271(9) 0.01719(9) 0.0279(3) Uani 1 1 d . . . . .
C01M C 0.05424(17) 0.76701(16) -0.59922(16) 0.0390(5) Uani 0.885(5) 1 d . . P A
3
H9 H 0.080905 0.824694 -0.549096 0.047 Uiso 0.885(5) 1 calc R U P A 3
HK H 0.124788 0.755144 -0.614762 0.047 Uiso 0.885(5) 1 calc R U P A 3
C01N C -0.46739(14) 0.88731(12) -0.46916(10) 0.0471(4) Uani 1 1 d . . . . .
H10 H -0.547328 0.857654 -0.506797 0.056 Uiso 1 1 calc R U . . .
HL H -0.469060 0.938330 -0.419945 0.056 Uiso 1 1 calc R U . . .
C01O C -0.06725(14) 0.71955(12) -0.07320(13) 0.0575(5) Uani 1 1 d . . . . .
H01O H -0.118821 0.654489 -0.104951 0.069 Uiso 1 1 calc R U . . .
H01P H -0.093429 0.761457 -0.101959 0.069 Uiso 1 1 calc R U . . .
C01P C 0.31805(15) 0.90181(13) 0.27387(10) 0.0529(4) Uani 1 1 d . . . . .
H01Q H 0.277586 0.931637 0.310602 0.063 Uiso 1 1 calc R U . . .
C01Q C -0.30908(17) 0.72628(14) -0.26160(9) 0.0546(4) Uani 1 1 d . . . . .
H11 H -0.383401 0.697683 -0.250987 0.066 Uiso 1 1 calc R U . . .
C01R C -0.2567(2) 0.82290(15) -0.23162(10) 0.0653(6) Uani 1 1 d . . . . .
H12 H -0.295862 0.859830 -0.200976 0.078 Uiso 1 1 calc R U . . .
C01S C 0.1122(2) 0.92542(11) -0.28874(11) 0.0631(6) Uani 1 1 d . . . . .
H13 H 0.098333 0.981013 -0.261598 0.076 Uiso 1 1 calc R U . . .
C01T C -0.01358(15) 0.78466(13) -0.67753(11) 0.0415(5) Uani 0.885(5) 1 d . . P
A 3
H14 H 0.037990 0.795474 -0.718617 0.050 Uiso 0.885(5) 1 calc R U P A 3
HM H -0.081531 0.727273 -0.708474 0.050 Uiso 0.885(5) 1 calc R U P A 3
C01U C 0.05531(17) 0.48358(11) -0.13453(12) 0.0585(5) Uani 1 1 d . . . . .
H01T H 0.039473 0.491705 -0.193240 0.070 Uiso 0.756(5) 1 calc R U P C 1
H01U H -0.009859 0.429169 -0.133055 0.070 Uiso 0.756(5) 1 calc R U P C 1
H01R H 0.051657 0.435479 -0.103958 0.070 Uiso 0.244(5) 1 calc R U P C -1
H01S H -0.019742 0.460917 -0.178114 0.070 Uiso 0.244(5) 1 calc R U P C -1
C01V C 0.24032(17) 0.84910(13) -0.34813(10) 0.0608(5) Uani 1 1 d . . . . .
H15 H 0.314384 0.853530 -0.361470 0.073 Uiso 1 1 calc R U . . .
C01W C 0.11181(15) 0.88436(12) 0.09708(11) 0.0378(5) Uani 0.843(4) 1 d . . P B
2
H01V H 0.143290 0.919169 0.159854 0.045 Uiso 0.843(4) 1 calc R U P B 2
H01W H 0.138407 0.829622 0.084691 0.045 Uiso 0.843(4) 1 calc R U P B 2
C01X C 0.2190(2) 0.92972(13) -0.30942(12) 0.0688(6) Uani 1 1 d . . . . .
H16 H 0.278471 0.988906 -0.296848 0.083 Uiso 1 1 calc R U . . .
C01Y C -0.1486(2) 0.86611(12) -0.24564(10) 0.0594(5) Uani 1 1 d . . . . .
H17 H -0.113746 0.932388 -0.225316 0.071 Uiso 1 1 calc R U . . .
C01Z C -0.0222(2) 0.84937(18) 0.07871(14) 0.0468(5) Uani 0.843(4) 1 d . . P B 2
H01X H -0.051080 0.888995 0.048340 0.056 Uiso 0.843(4) 1 calc R U P B 2
H01Y H -0.046390 0.857422 0.135115 0.056 Uiso 0.843(4) 1 calc R U P B 2
C020 C -0.08303(15) 0.74292(15) 0.02132(16) 0.0666(6) Uani 1 1 d . . . . .
H02C H -0.051836 0.703861 0.051014 0.080 Uiso 0.843(4) 1 calc R U P B 2
H02D H -0.167862 0.724703 0.019616 0.080 Uiso 0.843(4) 1 calc R U P B 2
H02A H -0.141688 0.774859 0.024347 0.080 Uiso 0.157(4) 1 calc R U P B -2
H02B H -0.116548 0.683110 0.034184 0.080 Uiso 0.157(4) 1 calc R U P B -2
C021 C 0.1743(3) 0.46004(14) -0.12121(13) 0.0437(6) Uani 0.756(5) 1 d . . P C 1
H02E H 0.205895 0.474964 -0.057819 0.052 Uiso 0.756(5) 1 calc R U P C 1
H02F H 0.155327 0.391885 -0.147477 0.052 Uiso 0.756(5) 1 calc R U P C 1
C022 C 0.2702(2) 0.51228(14) -0.16059(14) 0.0439(6) Uani 0.756(5) 1 d . . P C 1
H02G H 0.308259 0.468588 -0.187857 0.053 Uiso 0.756(5) 1 calc R U P C 1
H02H H 0.233574 0.532695 -0.207155 0.053 Uiso 0.756(5) 1 calc R U P C 1
C2 C 0.36262(15) 0.59692(10) -0.09427(9) 0.0428(3) Uani 1 1 d . . . . .
H2BC H 0.417914 0.628136 -0.125737 0.051 Uiso 0.756(5) 1 calc R U P C 1
H2BD H 0.407039 0.574258 -0.053792 0.051 Uiso 0.756(5) 1 calc R U P C 1
H2AA H 0.435504 0.594539 -0.061603 0.051 Uiso 0.244(5) 1 calc R U P C -1
H2AB H 0.376656 0.610527 -0.149233 0.051 Uiso 0.244(5) 1 calc R U P C -1
C1 C 0.1407(6) 0.4820(4) -0.1812(4) 0.0418(19) Uani 0.244(5) 1 d . . P C -1
H1A H 0.156227 0.534150 -0.207459 0.050 Uiso 0.244(5) 1 calc R U P C -1
H1B H 0.116368 0.422114 -0.228494 0.050 Uiso 0.244(5) 1 calc R U P C -1
C3 C 0.2491(7) 0.4928(5) -0.1156(5) 0.0392(17) Uani 0.244(5) 1 d . . P C -1
H3A H 0.277177 0.440366 -0.137829 0.047 Uiso 0.244(5) 1 calc R U P C -1
H3B H 0.226723 0.487639 -0.060065 0.047 Uiso 0.244(5) 1 calc R U P C -1
C4 C -0.0028(9) 0.7879(9) 0.0751(7) 0.051(3) Uani 0.157(4) 1 d . . P B -2
H4A H 0.064867 0.767465 0.066029 0.061 Uiso 0.157(4) 1 calc R U P B -2
H4B H -0.017637 0.784574 0.132933 0.061 Uiso 0.157(4) 1 calc R U P B -2
C5 C 0.0203(10) 0.8892(9) 0.0682(8) 0.056(4) Uani 0.157(4) 1 d . . P B -2
H5A H 0.014721 0.928986 0.123972 0.067 Uiso 0.157(4) 1 calc R U P B -2
H5B H -0.043088 0.887181 0.021955 0.067 Uiso 0.157(4) 1 calc R U P B -2
C6 C 0.0546(13) 0.8351(10) -0.6051(12) 0.052(5) Uani 0.115(5) 1 d . . P A -3
H6A H 0.129683 0.864356 -0.619794 0.063 Uiso 0.115(5) 1 calc R U P A -3
H6B H 0.065232 0.852991 -0.540803 0.063 Uiso 0.115(5) 1 calc R U P A -3
C7 C 0.0100(17) 0.7280(14) -0.6451(13) 0.047(4) Uani 0.115(5) 1 d . . P A -3
H7A H 0.069940 0.707750 -0.671270 0.056 Uiso 0.115(5) 1 calc R U P A -3
H7B H -0.062027 0.707687 -0.691300 0.056 Uiso 0.115(5) 1 calc R U P A -3


_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
C001 H001 1.0000 . ?
C001 C008 1.5498(17) . ?
C001 C00C 1.5468(16) . ?
C001 B01K 1.5813(16) . ?
C002 H002 1.0000 . ?
C002 C003 1.5415(17) . ?
C002 C00P 1.5345(17) . ?
C002 B01K 1.5839(18) . ?
C003 H00K 0.9900 . ?
C003 H00M 0.9900 . ?
C003 C006 1.5255(17) . ?
C004 C009 1.5319(17) . ?
C004 C00E 1.4058(17) . ?
C004 C00J 1.3918(19) . ?
C005 H005 1.0000 . ?
C005 C00L 1.5479(17) . ?
C005 B01L 1.5696(18) . ?
C005 C2 1.5528(18) . ?
C006 H00N 0.9900 . ?
C006 H00O 0.9900 . ?
C006 C007 1.5229(17) . ?
C007 H00P 0.9900 . ?
C007 H00Q 0.9900 . ?
C007 C00F 1.5490(16) . ?
C008 H00V 0.9900 . ?
C008 H00W 0.9900 . ?
C008 H00S 0.9900 . ?
C008 H00T 0.9900 . ?
C008 C01M 1.547(2) . ?
C008 C7 1.559(14) . ?
C009 C00A 1.5155(16) . ?
C009 C00T 1.5436(17) . ?
C009 B01L 1.6179(18) . ?
C00A C00D 1.3995(18) . ?
C00A C00U 1.3901(19) . ?
C00B H00B 1.0000 . ?
C00B C00O 1.544(2) . ?
C00B C011 1.5337(19) . ?
C00B B01L 1.5846(17) . ?
C00C H00X 1.0000 . ?
C00C C00G 1.5398(17) . ?
C00C C00S 1.5205(17) . ?
C00D C00E 1.453(2) . ?
C00D C00Y 1.3914(18) . ?
C00E C01E 1.395(2) . ?
C00F C00K 1.5144(18) . ?
C00F C00M 1.5351(18) . ?
C00F B01K 1.6158(17) . ?
C00G H00 1.0000 . ?
C00G C00I 1.5383(18) . ?
C00G C00V 1.5298(18) . ?
C00H C00I 1.5116(18) . ?
C00H C00S 1.3400(18) . ?
C00H C01A 1.5053(18) . ?
C00I H1 1.0000 . ?
C00I C018 1.5353(19) . ?
C00J H00J 0.9500 . ?
C00J C01I 1.388(2) . ?
C00K C013 1.393(2) . ?
C00K C01H 1.401(2) . ?
C00L H00L 1.0000 . ?
C00L C00Q 1.523(2) . ?
C00L C00Z 1.5425(17) . ?
C00M C014 1.4086(19) . ?
C00M C016 1.395(2) . ?
C00N H2 0.9900 . ?
C00N H 0.9900 . ?
C00N C00S 1.5053(18) . ?
C00N C01F 1.542(2) . ?
C00O H00A 0.9900 . ?
C00O H00C 0.9900 . ?
C00O C010 1.521(2) . ?
C00P H3 0.9900 . ?
C00P HA 0.9900 . ?
C00P C00V 1.530(2) . ?
C00Q C012 1.341(2) . ?
C00Q C015 1.5055(18) . ?
C00R H00R 1.0000 . ?
C00R C00X 1.5287(19) . ?
C00R C00Z 1.536(2) . ?
C00R C012 1.5112(19) . ?
C00T H00D 0.9900 . ?
C00T H00E 0.9900 . ?
C00T C010 1.5280(19) . ?
C00U H00U 0.9500 . ?
C00U C01B 1.392(2) . ?
C00V H4 0.9900 . ?
C00V HB 0.9900 . ?
C00W H00F 0.9900 . ?
C00W H00G 0.9900 . ?
C00W C00Z 1.5292(19) . ?
C00W C011 1.528(2) . ?
C00X H00H 0.9900 . ?
C00X H00I 0.9900 . ?
C00X C019 1.5295(19) . ?
C00Y H00Y 0.9500 . ?
C00Y C01D 1.381(2) . ?
C00Z H00Z 1.0000 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 C01O 1.505(2) . ?
C013 H013 0.9500 . ?
C013 C01V 1.393(2) . ?
C014 C01H 1.455(3) . ?
C014 C01Y 1.397(2) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 C01U 1.532(2) . ?
C016 H016 0.9500 . ?
C016 C01Q 1.395(2) . ?
C017 H01Z 0.9900 . ?
C017 HC 0.9900 . ?
C017 C01C 1.520(2) . ?
C017 C01N 1.535(2) . ?
C018 H01 0.9900 . ?
C018 HD 0.9900 . ?
C018 C01C 1.531(2) . ?
C019 H01I 0.9900 . ?
C019 H01J 0.9900 . ?
C019 H01G 0.9900 . ?
C019 H01H 0.9900 . ?
C019 C01W 1.500(2) . ?
C019 C5 1.841(11) . ?
C01A H5 0.9900 . ?
C01A HE 0.9900 . ?
C01A C01J 1.532(2) . ?
C01B H01K 0.9500 . ?
C01B C01D 1.386(3) . ?
C01C H6 0.9900 . ?
C01C HF 0.9900 . ?
C01D H01L 0.9500 . ?
C01E H01M 0.9500 . ?
C01E C01P 1.378(3) . ?
C01F HG 0.9900 . ?
C01F HH 0.9900 . ?
C01F H7 0.9900 . ?
C01F HI 0.9900 . ?
C01F C01T 1.542(2) . ?
C01F C6 1.766(15) . ?
C01H C01S 1.400(2) . ?
C01I H01N 0.9500 . ?
C01I C01P 1.382(3) . ?
C01J H8 0.9900 . ?
C01J HJ 0.9900 . ?
C01J C01N 1.529(2) . ?
C01M H9 0.9900 . ?
C01M HK 0.9900 . ?
C01M C01T 1.546(3) . ?
C01M C6 1.091(13) . ?
C01M C7 0.83(2) . ?
C01N H10 0.9900 . ?
C01N HL 0.9900 . ?
C01O H01O 0.9900 . ?
C01O H01P 0.9900 . ?
C01O C020 1.539(3) . ?
C01P H01Q 0.9500 . ?
C01Q H11 0.9500 . ?
C01Q C01R 1.387(3) . ?
C01R H12 0.9500 . ?
C01R C01Y 1.378(3) . ?
C01S H13 0.9500 . ?
C01S C01X 1.384(3) . ?
C01T H14 0.9900 . ?
C01T HM 0.9900 . ?
C01T C6 1.263(19) . ?
C01T C7 1.216(15) . ?
C01U H01T 0.9900 . ?
C01U H01U 0.9900 . ?
C01U H01R 0.9900 . ?
C01U H01S 0.9900 . ?
C01U C021 1.607(3) . ?
C01U C1 1.377(7) . ?
C01V H15 0.9500 . ?
C01V C01X 1.382(3) . ?
C01W H01V 0.9900 . ?
C01W H01W 0.9900 . ?
C01W C01Z 1.533(3) . ?
C01W C4 1.655(11) . ?
C01W C5 1.187(14) . ?
C01X H16 0.9500 . ?
C01Y H17 0.9500 . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C01Z C020 1.589(3) . ?
C01Z C4 1.048(13) . ?
C01Z C5 0.759(12) . ?
C020 H02C 0.9900 . ?
C020 H02D 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C4 1.133(11) . ?
C021 H02E 0.9900 . ?
C021 H02F 0.9900 . ?
C021 C022 1.534(4) . ?
C021 C1 1.170(6) . ?
C021 C3 0.889(7) . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C2 1.513(2) . ?
C022 C1 1.482(7) . ?
C022 C3 0.897(7) . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 C3 1.726(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.523(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.561(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.54(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
C008 C001 H001 106.7 . . ?
C008 C001 B01K 106.83(10) . . ?
C00C C001 H001 106.7 . . ?
C00C C001 C008 112.04(9) . . ?
C00C C001 B01K 117.35(10) . . ?
B01K C001 H001 106.7 . . ?
C003 C002 H002 106.1 . . ?
C003 C002 B01K 109.05(10) . . ?
C00P C002 H002 106.1 . . ?
C00P C002 C003 113.80(10) . . ?
C00P C002 B01K 114.93(10) . . ?
B01K C002 H002 106.1 . . ?
C002 C003 H00K 109.4 . . ?
C002 C003 H00M 109.4 . . ?
H00K C003 H00M 108.0 . . ?
C006 C003 C002 111.12(10) . . ?
C006 C003 H00K 109.4 . . ?
C006 C003 H00M 109.4 . . ?
C00E C004 C009 109.92(11) . . ?
C00J C004 C009 130.88(11) . . ?
C00J C004 C00E 119.19(12) . . ?
C00L C005 H005 107.1 . . ?
C00L C005 B01L 116.99(10) . . ?
C00L C005 C2 112.81(10) . . ?
B01L C005 H005 107.1 . . ?
C2 C005 H005 107.1 . . ?
C2 C005 B01L 105.11(11) . . ?
C003 C006 H00N 109.2 . . ?
C003 C006 H00O 109.2 . . ?
H00N C006 H00O 107.9 . . ?
C007 C006 C003 112.23(10) . . ?
C007 C006 H00N 109.2 . . ?
C007 C006 H00O 109.2 . . ?
C006 C007 H00P 108.5 . . ?
C006 C007 H00Q 108.5 . . ?
C006 C007 C00F 115.03(10) . . ?
H00P C007 H00Q 107.5 . . ?
C00F C007 H00P 108.5 . . ?
C00F C007 H00Q 108.5 . . ?
C001 C008 H00V 108.5 . . ?
C001 C008 H00W 108.5 . . ?
C001 C008 H00S 107.8 . . ?
C001 C008 H00T 107.8 . . ?
C001 C008 C7 118.2(6) . . ?
H00V C008 H00W 107.5 . . ?
H00V C008 H00S 76.3 . . ?
H00V C008 H00T 32.5 . . ?
H00W C008 H00S 33.6 . . ?
H00W C008 H00T 133.7 . . ?
H00S C008 H00T 107.1 . . ?
C01M C008 C001 115.26(11) . . ?
C01M C008 H00V 108.5 . . ?
C01M C008 H00W 108.5 . . ?
C01M C008 H00S 131.6 . . ?
C01M C008 H00T 80.4 . . ?
C01M C008 C7 31.1(8) . . ?
C7 C008 H00V 128.1 . . ?
C7 C008 H00W 78.8 . . ?
C7 C008 H00S 107.8 . . ?
C7 C008 H00T 107.8 . . ?
C004 C009 C00T 116.39(10) . . ?
C004 C009 B01L 99.10(9) . . ?
C00A C009 C004 101.12(9) . . ?
C00A C009 C00T 111.95(10) . . ?
C00A C009 B01L 113.25(10) . . ?
C00T C009 B01L 113.84(10) . . ?
C00D C00A C009 110.90(11) . . ?
C00U C00A C009 129.16(12) . . ?
C00U C00A C00D 119.94(12) . . ?
C00O C00B H00B 106.0 . . ?
C00O C00B B01L 107.90(11) . . ?
C011 C00B H00B 106.0 . . ?
C011 C00B C00O 114.01(11) . . ?
C011 C00B B01L 116.06(11) . . ?
B01L C00B H00B 106.0 . . ?
C001 C00C H00X 108.3 . . ?
C00G C00C C001 114.86(9) . . ?
C00G C00C H00X 108.3 . . ?
C00S C00C C001 114.20(10) . . ?
C00S C00C H00X 108.3 . . ?
C00S C00C C00G 102.65(10) . . ?
C00A C00D C00E 108.57(11) . . ?
C00Y C00D C00A 120.96(13) . . ?
C00Y C00D C00E 130.39(13) . . ?
C004 C00E C00D 108.88(11) . . ?
C01E C00E C004 120.70(13) . . ?
C01E C00E C00D 130.18(13) . . ?
C007 C00F B01K 114.14(10) . . ?
C00K C00F C007 111.44(11) . . ?
C00K C00F C00M 101.33(10) . . ?
C00K C00F B01K 113.60(9) . . ?
C00M C00F C007 115.48(10) . . ?
C00M C00F B01K 99.73(10) . . ?
C00C C00G H00 107.7 . . ?
C00I C00G C00C 104.61(10) . . ?
C00I C00G H00 107.7 . . ?
C00V C00G C00C 114.32(11) . . ?
C00V C00G H00 107.7 . . ?
C00V C00G C00I 114.58(11) . . ?
C00S C00H C00I 111.36(11) . . ?
C00S C00H C01A 126.20(12) . . ?
C01A C00H C00I 122.35(12) . . ?
C00G C00I H1 106.9 . . ?
C00H C00I C00G 102.57(10) . . ?
C00H C00I H1 106.9 . . ?
C00H C00I C018 117.32(12) . . ?
C018 C00I C00G 115.54(11) . . ?
C018 C00I H1 106.9 . . ?
C004 C00J H00J 120.2 . . ?
C01I C00J C004 119.50(13) . . ?
C01I C00J H00J 120.2 . . ?
C013 C00K C00F 128.97(13) . . ?
C013 C00K C01H 120.04(13) . . ?
C01H C00K C00F 110.98(13) . . ?
C005 C00L H00L 108.5 . . ?
C00Q C00L C005 114.18(10) . . ?
C00Q C00L H00L 108.5 . . ?
C00Q C00L C00Z 102.10(11) . . ?
C00Z C00L C005 114.77(10) . . ?
C00Z C00L H00L 108.5 . . ?
C014 C00M C00F 109.75(13) . . ?
C016 C00M C00F 130.57(12) . . ?
C016 C00M C014 119.67(13) . . ?
H2 C00N H 107.4 . . ?
C00S C00N H2 108.3 . . ?
C00S C00N H 108.3 . . ?
C00S C00N C01F 116.01(13) . . ?
C01F C00N H2 108.3 . . ?
C01F C00N H 108.3 . . ?
C00B C00O H00A 109.6 . . ?
C00B C00O H00C 109.6 . . ?
H00A C00O H00C 108.1 . . ?
C010 C00O C00B 110.29(11) . . ?
C010 C00O H00A 109.6 . . ?
C010 C00O H00C 109.6 . . ?
C002 C00P H3 109.1 . . ?
C002 C00P HA 109.1 . . ?
H3 C00P HA 107.8 . . ?
C00V C00P C002 112.46(11) . . ?
C00V C00P H3 109.1 . . ?
C00V C00P HA 109.1 . . ?
C012 C00Q C00L 111.00(12) . . ?
C012 C00Q C015 126.01(14) . . ?
C015 C00Q C00L 122.97(12) . . ?
C00X C00R H00R 106.5 . . ?
C00X C00R C00Z 116.84(11) . . ?
C00Z C00R H00R 106.5 . . ?
C012 C00R H00R 106.5 . . ?
C012 C00R C00X 116.98(13) . . ?
C012 C00R C00Z 102.58(10) . . ?
C00H C00S C00C 110.98(11) . . ?
C00H C00S C00N 126.66(12) . . ?
C00N C00S C00C 122.32(11) . . ?
C009 C00T H00D 108.5 . . ?
C009 C00T H00E 108.5 . . ?
H00D C00T H00E 107.5 . . ?
C010 C00T C009 114.89(11) . . ?
C010 C00T H00D 108.5 . . ?
C010 C00T H00E 108.5 . . ?
C00A C00U H00U 120.6 . . ?
C00A C00U C01B 118.75(14) . . ?
C01B C00U H00U 120.6 . . ?
C00G C00V H4 108.8 . . ?
C00G C00V HB 108.8 . . ?
C00P C00V C00G 113.96(11) . . ?
C00P C00V H4 108.8 . . ?
C00P C00V HB 108.8 . . ?
H4 C00V HB 107.7 . . ?
H00F C00W H00G 107.6 . . ?
C00Z C00W H00F 108.6 . . ?
C00Z C00W H00G 108.6 . . ?
C011 C00W H00F 108.6 . . ?
C011 C00W H00G 108.6 . . ?
C011 C00W C00Z 114.52(11) . . ?
C00R C00X H00H 108.2 . . ?
C00R C00X H00I 108.2 . . ?
C00R C00X C019 116.52(11) . . ?
H00H C00X H00I 107.3 . . ?
C019 C00X H00H 108.2 . . ?
C019 C00X H00I 108.2 . . ?
C00D C00Y H00Y 120.7 . . ?
C01D C00Y C00D 118.54(14) . . ?
C01D C00Y H00Y 120.7 . . ?
C00L C00Z H00Z 107.7 . . ?
C00R C00Z C00L 104.04(10) . . ?
C00R C00Z H00Z 107.7 . . ?
C00W C00Z C00L 115.16(11) . . ?
C00W C00Z C00R 114.26(11) . . ?
C00W C00Z H00Z 107.7 . . ?
C00O C010 C00T 112.20(12) . . ?
C00O C010 H01A 109.2 . . ?
C00O C010 H01B 109.2 . . ?
C00T C010 H01A 109.2 . . ?
C00T C010 H01B 109.2 . . ?
H01A C010 H01B 107.9 . . ?
C00B C011 H01C 109.1 . . ?
C00B C011 H01D 109.1 . . ?
C00W C011 C00B 112.50(11) . . ?
C00W C011 H01C 109.1 . . ?
C00W C011 H01D 109.1 . . ?
H01C C011 H01D 107.8 . . ?
C00Q C012 C00R 110.94(13) . . ?
C00Q C012 C01O 127.09(13) . . ?
C01O C012 C00R 121.91(13) . . ?
C00K C013 H013 120.5 . . ?
C01V C013 C00K 119.01(17) . . ?
C01V C013 H013 120.5 . . ?
C00M C014 C01H 108.98(12) . . ?
C01Y C014 C00M 120.23(17) . . ?
C01Y C014 C01H 130.69(15) . . ?
C00Q C015 H01E 107.8 . . ?
C00Q C015 H01F 107.8 . . ?
C00Q C015 C01U 118.21(13) . . ?
H01E C015 H01F 107.1 . . ?
C01U C015 H01E 107.8 . . ?
C01U C015 H01F 107.8 . . ?
C00M C016 H016 120.3 . . ?
C00M C016 C01Q 119.33(15) . . ?
C01Q C016 H016 120.3 . . ?
H01Z C017 HC 107.5 . . ?
C01C C017 H01Z 108.5 . . ?
C01C C017 HC 108.5 . . ?
C01C C017 C01N 115.03(12) . . ?
C01N C017 H01Z 108.5 . . ?
C01N C017 HC 108.5 . . ?
C00I C018 H01 108.1 . . ?
C00I C018 HD 108.1 . . ?
H01 C018 HD 107.3 . . ?
C01C C018 C00I 116.95(11) . . ?
C01C C018 H01 108.1 . . ?
C01C C018 HD 108.1 . . ?
C00X C019 H01I 107.7 . . ?
C00X C019 H01J 107.7 . . ?
C00X C019 H01G 112.3 . . ?
C00X C019 H01H 112.3 . . ?
C00X C019 C5 97.2(4) . . ?
H01I C019 H01J 107.1 . . ?
H01I C019 H01G 77.9 . . ?
H01I C019 H01H 38.3 . . ?
H01J C019 H01G 29.8 . . ?
H01J C019 H01H 133.5 . . ?
H01G C019 H01H 109.9 . . ?
C01W C019 C00X 118.29(13) . . ?
C01W C019 H01I 107.7 . . ?
C01W C019 H01J 107.7 . . ?
C01W C019 H01G 123.4 . . ?
C01W C019 H01H 72.7 . . ?
C01W C019 C5 40.0(5) . . ?
C5 C019 H01I 147.2 . . ?
C5 C019 H01J 84.4 . . ?
C5 C019 H01G 112.3 . . ?
C5 C019 H01H 112.3 . . ?
C00H C01A H5 108.5 . . ?
C00H C01A HE 108.5 . . ?
C00H C01A C01J 115.14(11) . . ?
H5 C01A HE 107.5 . . ?
C01J C01A H5 108.5 . . ?
C01J C01A HE 108.5 . . ?
C00U C01B H01K 119.6 . . ?
C01D C01B C00U 120.87(15) . . ?
C01D C01B H01K 119.6 . . ?
C017 C01C C018 116.33(12) . . ?
C017 C01C H6 108.2 . . ?
C017 C01C HF 108.2 . . ?
C018 C01C H6 108.2 . . ?
C018 C01C HF 108.2 . . ?
H6 C01C HF 107.4 . . ?
C00Y C01D C01B 120.91(13) . . ?
C00Y C01D H01L 119.5 . . ?
C01B C01D H01L 119.5 . . ?
C00E C01E H01M 120.5 . . ?
C01P C01E C00E 119.08(14) . . ?
C01P C01E H01M 120.5 . . ?
C00N C01F HG 107.8 . . ?
C00N C01F HH 107.8 . . ?
C00N C01F H7 111.9 . . ?
C00N C01F HI 111.9 . . ?
C00N C01F C01T 117.91(12) . . ?
C00N C01F C6 99.5(5) . . ?
HG C01F HH 107.2 . . ?
HG C01F H7 36.6 . . ?
HG C01F HI 136.6 . . ?
HH C01F H7 71.4 . . ?
HH C01F HI 44.0 . . ?
H7 C01F HI 109.6 . . ?
C01T C01F HG 107.8 . . ?
C01T C01F HH 107.8 . . ?
C01T C01F H7 127.0 . . ?
C01T C01F HI 67.7 . . ?
C01T C01F C6 44.2(6) . . ?
C6 C01F HG 77.2 . . ?
C6 C01F HH 149.0 . . ?
C6 C01F H7 111.9 . . ?
C6 C01F HI 111.9 . . ?
C00K C01H C014 108.55(12) . . ?
C01S C01H C00K 120.36(18) . . ?
C01S C01H C014 131.01(16) . . ?
C00J C01I H01N 119.6 . . ?
C01P C01I C00J 120.82(15) . . ?
C01P C01I H01N 119.6 . . ?
C01A C01J H8 108.4 . . ?
C01A C01J HJ 108.4 . . ?
H8 C01J HJ 107.5 . . ?
C01N C01J C01A 115.36(13) . . ?
C01N C01J H8 108.4 . . ?
C01N C01J HJ 108.4 . . ?
C001 B01K C002 124.64(11) . . ?
C001 B01K C00F 119.06(10) . . ?
C002 B01K C00F 116.27(10) . . ?
C005 B01L C009 120.23(10) . . ?
C005 B01L C00B 124.00(11) . . ?
C00B B01L C009 115.67(11) . . ?
C008 C01M H9 108.5 . . ?
C008 C01M HK 108.5 . . ?
H9 C01M HK 107.5 . . ?
C01T C01M C008 115.06(17) . . ?
C01T C01M H9 108.5 . . ?
C01T C01M HK 108.5 . . ?
C6 C01M C008 141.4(7) . . ?
C6 C01M H9 56.4 . . ?
C6 C01M HK 110.0 . . ?
C6 C01M C01T 53.9(10) . . ?
C7 C01M C008 75.2(10) . . ?
C7 C01M H9 155.9 . . ?
C7 C01M HK 93.1 . . ?
C7 C01M C01T 51.5(11) . . ?
C7 C01M C6 105.4(14) . . ?
C017 C01N H10 108.6 . . ?
C017 C01N HL 108.6 . . ?
C01J C01N C017 114.64(12) . . ?
C01J C01N H10 108.6 . . ?
C01J C01N HL 108.6 . . ?
H10 C01N HL 107.6 . . ?
C012 C01O H01O 108.6 . . ?
C012 C01O H01P 108.6 . . ?
C012 C01O C020 114.80(13) . . ?
H01O C01O H01P 107.5 . . ?
C020 C01O H01O 108.6 . . ?
C020 C01O H01P 108.6 . . ?
C01E C01P C01I 120.68(14) . . ?
C01E C01P H01Q 119.7 . . ?
C01I C01P H01Q 119.7 . . ?
C016 C01Q H11 119.8 . . ?
C01R C01Q C016 120.45(18) . . ?
C01R C01Q H11 119.8 . . ?
C01Q C01R H12 119.5 . . ?
C01Y C01R C01Q 120.95(15) . . ?
C01Y C01R H12 119.5 . . ?
C01H C01S H13 120.6 . . ?
C01X C01S C01H 118.86(18) . . ?
C01X C01S H13 120.6 . . ?
C01F C01T C01M 115.29(16) . . ?
C01F C01T H14 108.5 . . ?
C01F C01T HM 108.5 . . ?
C01M C01T H14 108.5 . . ?
C01M C01T HM 108.5 . . ?
H14 C01T HM 107.5 . . ?
C6 C01T C01F 77.4(6) . . ?
C6 C01T C01M 44.3(6) . . ?
C6 C01T H14 101.7 . . ?
C6 C01T HM 146.1 . . ?
C7 C01T C01F 139.5(8) . . ?
C7 C01T C01M 32.4(11) . . ?
C7 C01T H14 106.9 . . ?
C7 C01T HM 78.6 . . ?
C7 C01T C6 76.7(12) . . ?
C015 C01U H01T 108.5 . . ?
C015 C01U H01U 108.5 . . ?
C015 C01U H01R 106.3 . . ?
C015 C01U H01S 106.3 . . ?
C015 C01U C021 115.05(14) . . ?
H01T C01U H01U 107.5 . . ?
H01T C01U H01R 142.7 . . ?
H01T C01U H01S 50.8 . . ?
H01U C01U H01R 47.6 . . ?
H01U C01U H01S 60.0 . . ?
H01R C01U H01S 106.4 . . ?
C021 C01U H01T 108.5 . . ?
C021 C01U H01U 108.5 . . ?
C021 C01U H01R 67.0 . . ?
C021 C01U H01S 138.4 . . ?
C1 C01U C015 124.1(3) . . ?
C1 C01U H01T 63.5 . . ?
C1 C01U H01U 127.1 . . ?
C1 C01U H01R 106.3 . . ?
C1 C01U H01S 106.3 . . ?
C1 C01U C021 45.3(3) . . ?
C013 C01V H15 119.6 . . ?
C01X C01V C013 120.8(2) . . ?
C01X C01V H15 119.6 . . ?
C019 C01W H01V 108.8 . . ?
C019 C01W H01W 108.8 . . ?
C019 C01W C01Z 113.60(15) . . ?
C019 C01W C4 133.6(4) . . ?
H01V C01W H01W 107.7 . . ?
C01Z C01W H01V 108.8 . . ?
C01Z C01W H01W 108.8 . . ?
C01Z C01W C4 38.1(5) . . ?
C4 C01W H01V 115.2 . . ?
C4 C01W H01W 71.3 . . ?
C5 C01W C019 85.7(7) . . ?
C5 C01W H01V 113.7 . . ?
C5 C01W H01W 128.5 . . ?
C5 C01W C01Z 29.0(6) . . ?
C5 C01W C4 64.2(8) . . ?
C01S C01X H16 119.5 . . ?
C01V C01X C01S 120.92(15) . . ?
C01V C01X H16 119.5 . . ?
C014 C01Y H17 120.3 . . ?
C01R C01Y C014 119.34(17) . . ?
C01R C01Y H17 120.3 . . ?
C01W C01Z H01X 108.7 . . ?
C01W C01Z H01Y 108.7 . . ?
C01W C01Z C020 114.39(16) . . ?
H01X C01Z H01Y 107.6 . . ?
C020 C01Z H01X 108.7 . . ?
C020 C01Z H01Y 108.7 . . ?
C4 C01Z C01W 77.2(6) . . ?
C4 C01Z H01X 148.9 . . ?
C4 C01Z H01Y 98.7 . . ?
C4 C01Z C020 45.3(6) . . ?
C5 C01Z C01W 49.2(12) . . ?
C5 C01Z H01X 59.4 . . ?
C5 C01Z H01Y 122.4 . . ?
C5 C01Z C020 128.9(8) . . ?
C5 C01Z C4 118.7(12) . . ?
C01O C020 C01Z 115.98(15) . . ?
C01O C020 H02C 108.3 . . ?
C01O C020 H02D 108.3 . . ?
C01O C020 H02A 107.9 . . ?
C01O C020 H02B 107.9 . . ?
C01Z C020 H02C 108.3 . . ?
C01Z C020 H02D 108.3 . . ?
C01Z C020 H02A 70.0 . . ?
C01Z C020 H02B 134.8 . . ?
H02C C020 H02D 107.4 . . ?
H02C C020 H02A 139.8 . . ?
H02C C020 H02B 44.3 . . ?
H02D C020 H02A 43.6 . . ?
H02D C020 H02B 65.6 . . ?
H02A C020 H02B 107.2 . . ?
C4 C020 C01O 117.7(5) . . ?
C4 C020 C01Z 41.1(7) . . ?
C4 C020 H02C 69.2 . . ?
C4 C020 H02D 132.6 . . ?
C4 C020 H02A 107.9 . . ?
C4 C020 H02B 107.9 . . ?
C01U C021 H02E 108.5 . . ?
C01U C021 H02F 108.5 . . ?
H02E C021 H02F 107.5 . . ?
C022 C021 C01U 115.23(16) . . ?
C022 C021 H02E 108.5 . . ?
C022 C021 H02F 108.5 . . ?
C1 C021 C01U 56.9(4) . . ?
C1 C021 H02E 150.6 . . ?
C1 C021 H02F 101.6 . . ?
C1 C021 C022 64.9(4) . . ?
C3 C021 C01U 133.6(4) . . ?
C3 C021 H02E 78.2 . . ?
C3 C021 H02F 113.0 . . ?
C3 C021 C022 31.0(5) . . ?
C3 C021 C1 94.4(6) . . ?
C021 C022 H02G 108.9 . . ?
C021 C022 H02H 108.9 . . ?
H02G C022 H02H 107.7 . . ?
C2 C022 C021 113.33(17) . . ?
C2 C022 H02G 108.9 . . ?
C2 C022 H02H 108.9 . . ?
C1 C022 C021 45.6(3) . . ?
C1 C022 H02G 118.8 . . ?
C1 C022 H02H 63.5 . . ?
C1 C022 C2 131.8(3) . . ?
C3 C022 C021 30.7(5) . . ?
C3 C022 H02G 104.3 . . ?
C3 C022 H02H 136.1 . . ?
C3 C022 C2 87.5(5) . . ?
C3 C022 C1 75.2(6) . . ?
C005 C2 H2BC 107.8 . . ?
C005 C2 H2BD 107.8 . . ?
C005 C2 H2AA 110.8 . . ?
C005 C2 H2AB 110.8 . . ?
C005 C2 C3 104.9(2) . . ?
C022 C2 C005 118.03(15) . . ?
C022 C2 H2BC 107.8 . . ?
C022 C2 H2BD 107.8 . . ?
C022 C2 H2AA 123.3 . . ?
C022 C2 H2AB 79.5 . . ?
C022 C2 C3 31.3(2) . . ?
H2BC C2 H2BD 107.1 . . ?
H2BC C2 H2AA 81.5 . . ?
H2BC C2 H2AB 31.6 . . ?
H2BD C2 H2AA 26.5 . . ?
H2BD C2 H2AB 130.8 . . ?
H2AA C2 H2AB 108.9 . . ?
C3 C2 H2BC 137.9 . . ?
C3 C2 H2BD 87.0 . . ?
C3 C2 H2AA 110.8 . . ?
C3 C2 H2AB 110.8 . . ?
C01U C1 C022 136.2(4) . . ?
C01U C1 H1A 110.6 . . ?
C01U C1 H1B 110.6 . . ?
C01U C1 C3 105.6(5) . . ?
C021 C1 C01U 77.8(4) . . ?
C021 C1 C022 69.5(4) . . ?
C021 C1 H1A 142.8 . . ?
C021 C1 H1B 101.0 . . ?
C021 C1 C3 35.6(3) . . ?
C022 C1 H1A 81.9 . . ?
C022 C1 H1B 103.8 . . ?
C022 C1 C3 34.7(3) . . ?
H1A C1 H1B 108.7 . . ?
C3 C1 H1A 110.6 . . ?
C3 C1 H1B 110.6 . . ?
C021 C3 C022 118.4(9) . . ?
C021 C3 C2 152.1(6) . . ?
C021 C3 C1 50.0(5) . . ?
C021 C3 H3A 98.9 . . ?
C021 C3 H3B 65.3 . . ?
C022 C3 C2 61.2(5) . . ?
C022 C3 C1 70.1(6) . . ?
C022 C3 H3A 85.9 . . ?
C022 C3 H3B 165.7 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C1 C3 C2 114.5(5) . . ?
C1 C3 H3A 108.6 . . ?
C1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C01W C4 H4A 73.5 . . ?
C01W C4 H4B 104.4 . . ?
C01Z C4 C01W 64.7(6) . . ?
C01Z C4 C020 93.5(10) . . ?
C01Z C4 H4A 135.9 . . ?
C01Z C4 H4B 94.8 . . ?
C01Z C4 C5 25.2(5) . . ?
C020 C4 C01W 140.0(10) . . ?
C020 C4 H4A 110.8 . . ?
C020 C4 H4B 110.8 . . ?
C020 C4 C5 104.7(11) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 C01W 43.2(6) . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C019 C5 H5A 108.1 . . ?
C019 C5 H5B 108.1 . . ?
C01W C5 C019 54.3(4) . . ?
C01W C5 C4 72.6(9) . . ?
C01W C5 H5A 94.8 . . ?
C01W C5 H5B 156.0 . . ?
C01Z C5 C019 152.5(15) . . ?
C01Z C5 C01W 101.8(16) . . ?
C01Z C5 C4 36.0(9) . . ?
C01Z C5 H5A 85.2 . . ?
C01Z C5 H5B 89.7 . . ?
C4 C5 C019 116.7(8) . . ?
C4 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C01F C6 H6A 111.2 . . ?
C01F C6 H6B 111.2 . . ?
C01M C6 C01F 130.3(13) . . ?
C01M C6 C01T 81.8(11) . . ?
C01M C6 H6A 106.6 . . ?
C01M C6 H6B 84.6 . . ?
C01M C6 C7 31.5(8) . . ?
C01T C6 C01F 58.4(6) . . ?
C01T C6 H6A 104.9 . . ?
C01T C6 H6B 145.8 . . ?
C01T C6 C7 50.3(10) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 C01F 103.0(12) . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C008 C7 H7A 110.3 . . ?
C008 C7 H7B 110.3 . . ?
C01M C7 C008 73.7(11) . . ?
C01M C7 C01T 96.2(16) . . ?
C01M C7 C6 43.2(11) . . ?
C01M C7 H7A 98.0 . . ?
C01M C7 H7B 149.0 . . ?
C01T C7 C008 139.9(12) . . ?
C01T C7 C6 53.0(9) . . ?
C01T C7 H7A 109.5 . . ?
C01T C7 H7B 60.3 . . ?
C6 C7 C008 107.3(13) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?

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
C001 C008 C01M C01T -69.8(2) . . . . ?
C001 C008 C01M C6 -7.0(16) . . . . ?
C001 C008 C01M C7 -103.2(11) . . . . ?
C001 C008 C7 C01M 92.8(11) . . . . ?
C001 C008 C7 C01T 13(3) . . . . ?
C001 C008 C7 C6 65.4(14) . . . . ?
C001 C00C C00G C00I 150.50(10) . . . . ?
C001 C00C C00G C00V -83.38(13) . . . . ?
C001 C00C C00S C00H -140.45(11) . . . . ?
C001 C00C C00S C00N 37.46(16) . . . . ?
C002 C003 C006 C007 -64.31(14) . . . . ?
C002 C00P C00V C00G 48.30(15) . . . . ?
C003 C002 C00P C00V 158.57(11) . . . . ?
C003 C002 B01K C001 133.89(12) . . . . ?
C003 C002 B01K C00F -44.53(14) . . . . ?
C003 C006 C007 C00F 51.06(14) . . . . ?
C004 C009 C00A C00D 7.55(12) . . . . ?
C004 C009 C00A C00U -172.48(12) . . . . ?
C004 C009 C00T C010 -78.79(14) . . . . ?
C004 C009 B01L C005 -94.58(12) . . . . ?
C004 C009 B01L C00B 88.75(12) . . . . ?
C004 C00E C01E C01P -1.1(2) . . . . ?
C004 C00J C01I C01P -1.0(2) . . . . ?
C005 C00L C00Q C012 142.00(12) . . . . ?
C005 C00L C00Q C015 -36.60(17) . . . . ?
C005 C00L C00Z C00R -152.53(11) . . . . ?
C005 C00L C00Z C00W 81.64(14) . . . . ?
C005 C2 C3 C021 23.2(17) . . . . ?
C005 C2 C3 C022 120.0(4) . . . . ?
C005 C2 C3 C1 72.6(5) . . . . ?
C006 C007 C00F C00K -165.60(10) . . . . ?
C006 C007 C00F C00M 79.51(13) . . . . ?
C006 C007 C00F B01K -35.25(15) . . . . ?
C007 C00F C00K C013 50.02(17) . . . . ?
C007 C00F C00K C01H -129.75(11) . . . . ?
C007 C00F C00M C014 126.32(11) . . . . ?
C007 C00F C00M C016 -54.51(18) . . . . ?
C007 C00F B01K C001 -145.39(11) . . . . ?
C007 C00F B01K C002 33.12(15) . . . . ?
C008 C001 C00C C00G 138.86(11) . . . . ?
C008 C001 C00C C00S -102.92(12) . . . . ?
C008 C001 B01K C002 -90.40(14) . . . . ?
C008 C001 B01K C00F 87.99(13) . . . . ?
C008 C01M C01T C01F 102.75(19) . . . . ?
C008 C01M C01T C6 136.6(9) . . . . ?
C008 C01M C01T C7 -42.9(12) . . . . ?
C008 C01M C6 C01F -51(2) . . . . ?
C008 C01M C6 C01T -85.8(14) . . . . ?
C008 C01M C6 C7 -85.4(16) . . . . ?
C008 C01M C7 C01T 140.4(10) . . . . ?
C008 C01M C7 C6 140.0(8) . . . . ?
C009 C004 C00E C00D 4.74(13) . . . . ?
C009 C004 C00E C01E 179.72(11) . . . . ?
C009 C004 C00J C01I -178.64(13) . . . . ?
C009 C00A C00D C00E -5.22(13) . . . . ?
C009 C00A C00D C00Y 177.77(11) . . . . ?
C009 C00A C00U C01B -178.79(12) . . . . ?
C009 C00T C010 C00O -50.88(17) . . . . ?
C00A C009 C00T C010 165.60(11) . . . . ?
C00A C009 B01L C005 11.77(16) . . . . ?
C00A C009 B01L C00B -164.90(11) . . . . ?
C00A C00D C00E C004 0.25(14) . . . . ?
C00A C00D C00E C01E -174.10(13) . . . . ?
C00A C00D C00Y C01D 1.68(19) . . . . ?
C00A C00U C01B C01D 0.3(2) . . . . ?
C00B C00O C010 C00T 65.34(16) . . . . ?
C00C C001 C008 C01M 74.48(16) . . . . ?
C00C C001 C008 C7 39.7(10) . . . . ?
C00C C001 B01K C002 36.32(17) . . . . ?
C00C C001 B01K C00F -145.30(11) . . . . ?
C00C C00G C00I C00H -26.98(12) . . . . ?
C00C C00G C00I C018 -155.87(11) . . . . ?
C00C C00G C00V C00P 47.20(15) . . . . ?
C00D C00A C00U C01B 1.18(19) . . . . ?
C00D C00E C01E C01P 172.64(14) . . . . ?
C00D C00Y C01D C01B -0.2(2) . . . . ?
C00E C004 C009 C00A -7.33(12) . . . . ?
C00E C004 C009 C00T -128.85(11) . . . . ?
C00E C004 C009 B01L 108.71(11) . . . . ?
C00E C004 C00J C01I 1.21(19) . . . . ?
C00E C00D C00Y C01D -174.59(13) . . . . ?
C00E C01E C01P C01I 1.4(2) . . . . ?
C00F C00K C013 C01V 177.86(12) . . . . ?
C00F C00K C01H C014 4.81(14) . . . . ?
C00F C00K C01H C01S -178.03(11) . . . . ?
C00F C00M C014 C01H -3.30(14) . . . . ?
C00F C00M C014 C01Y 179.90(11) . . . . ?
C00F C00M C016 C01Q 179.30(12) . . . . ?
C00G C00C C00S C00H -15.47(13) . . . . ?
C00G C00C C00S C00N 162.44(11) . . . . ?
C00G C00I C018 C01C 53.89(17) . . . . ?
C00H C00I C018 C01C -67.33(16) . . . . ?
C00H C01A C01J C01N -67.11(17) . . . . ?
C00I C00G C00V C00P 167.93(11) . . . . ?
C00I C00H C00S C00C -1.95(15) . . . . ?
C00I C00H C00S C00N -179.74(12) . . . . ?
C00I C00H C01A C01J 98.39(15) . . . . ?
C00I C018 C01C C017 56.00(18) . . . . ?
C00J C004 C009 C00A 172.53(13) . . . . ?
C00J C004 C009 C00T 51.00(18) . . . . ?
C00J C004 C009 B01L -71.44(15) . . . . ?
C00J C004 C00E C00D -175.14(11) . . . . ?
C00J C004 C00E C01E -0.15(18) . . . . ?
C00J C01I C01P C01E -0.3(2) . . . . ?
C00K C00F C00M C014 5.75(12) . . . . ?
C00K C00F C00M C016 -175.08(12) . . . . ?
C00K C00F B01K C001 -16.12(16) . . . . ?
C00K C00F B01K C002 162.40(11) . . . . ?
C00K C013 C01V C01X 1.1(2) . . . . ?
C00K C01H C01S C01X -0.6(2) . . . . ?
C00L C005 B01L C009 141.95(11) . . . . ?
C00L C005 B01L C00B -41.68(17) . . . . ?
C00L C005 C2 C022 -47.06(19) . . . . ?
C00L C005 C2 C3 -77.7(3) . . . . ?
C00L C00Q C012 C00R 1.23(15) . . . . ?
C00L C00Q C012 C01O 178.52(14) . . . . ?
C00L C00Q C015 C01U -54.99(19) . . . . ?
C00M C00F C00K C013 173.39(12) . . . . ?
C00M C00F C00K C01H -6.38(13) . . . . ?
C00M C00F B01K C001 90.88(12) . . . . ?
C00M C00F B01K C002 -90.60(12) . . . . ?
C00M C014 C01H C00K -0.89(14) . . . . ?
C00M C014 C01H C01S -177.63(13) . . . . ?
C00M C014 C01Y C01R 0.5(2) . . . . ?
C00M C016 C01Q C01R 1.5(2) . . . . ?
C00N C01F C01T C01M -50.4(2) . . . . ?
C00N C01F C01T C6 -73.9(6) . . . . ?
C00N C01F C01T C7 -22.7(16) . . . . ?
C00N C01F C6 C01M 78.5(15) . . . . ?
C00N C01F C6 C01T 120.6(4) . . . . ?
C00N C01F C6 C7 96.3(9) . . . . ?
C00O C00B C011 C00W -162.32(12) . . . . ?
C00O C00B B01L C005 -128.59(13) . . . . ?
C00O C00B B01L C009 47.93(14) . . . . ?
C00P C002 C003 C006 -170.80(11) . . . . ?
C00P C002 B01K C001 4.74(18) . . . . ?
C00P C002 B01K C00F -173.68(11) . . . . ?
C00Q C00L C00Z C00R -28.45(12) . . . . ?
C00Q C00L C00Z C00W -154.28(11) . . . . ?
C00Q C012 C01O C020 83.8(2) . . . . ?
C00Q C015 C01U C021 83.85(19) . . . . ?
C00Q C015 C01U C1 32.2(4) . . . . ?
C00R C00X C019 C01W -53.04(19) . . . . ?
C00R C00X C019 C5 -89.0(5) . . . . ?
C00R C012 C01O C020 -99.22(17) . . . . ?
C00S C00C C00G C00I 25.95(12) . . . . ?
C00S C00C C00G C00V 152.07(10) . . . . ?
C00S C00H C00I C00G 18.53(14) . . . . ?
C00S C00H C00I C018 146.29(12) . . . . ?
C00S C00H C01A C01J -85.27(17) . . . . ?
C00S C00N C01F C01T -55.04(19) . . . . ?
C00S C00N C01F C6 -97.8(5) . . . . ?
C00T C009 C00A C00D 132.14(11) . . . . ?
C00T C009 C00A C00U -47.89(17) . . . . ?
C00T C009 B01L C005 141.16(12) . . . . ?
C00T C009 B01L C00B -35.50(15) . . . . ?
C00U C00A C00D C00E 174.80(11) . . . . ?
C00U C00A C00D C00Y -2.20(18) . . . . ?
C00U C01B C01D C00Y -0.8(2) . . . . ?
C00V C00G C00I C00H -152.95(11) . . . . ?
C00V C00G C00I C018 78.17(15) . . . . ?
C00X C00R C00Z C00L 158.61(11) . . . . ?
C00X C00R C00Z C00W -74.99(15) . . . . ?
C00X C00R C012 C00Q -148.83(12) . . . . ?
C00X C00R C012 C01O 33.72(19) . . . . ?
C00X C019 C01W C01Z -57.2(2) . . . . ?
C00X C019 C01W C4 -17.5(7) . . . . ?
C00X C019 C01W C5 -65.1(5) . . . . ?
C00X C019 C5 C01W 126.4(4) . . . . ?
C00X C019 C5 C01Z 93(3) . . . . ?
C00X C019 C5 C4 87.0(8) . . . . ?
C00Y C00D C00E C004 176.87(12) . . . . ?
C00Y C00D C00E C01E 2.5(2) . . . . ?
C00Z C00L C00Q C012 17.53(14) . . . . ?
C00Z C00L C00Q C015 -161.07(12) . . . . ?
C00Z C00R C00X C019 -52.88(17) . . . . ?
C00Z C00R C012 C00Q -19.57(14) . . . . ?
C00Z C00R C012 C01O 162.98(13) . . . . ?
C00Z C00W C011 C00B -48.01(16) . . . . ?
C011 C00B C00O C010 167.37(12) . . . . ?
C011 C00B B01L C005 0.75(18) . . . . ?
C011 C00B B01L C009 177.28(11) . . . . ?
C011 C00W C00Z C00L -46.07(16) . . . . ?
C011 C00W C00Z C00R -166.45(11) . . . . ?
C012 C00Q C015 C01U 126.63(17) . . . . ?
C012 C00R C00X C019 69.24(17) . . . . ?
C012 C00R C00Z C00L 29.26(12) . . . . ?
C012 C00R C00Z C00W 155.67(11) . . . . ?
C012 C01O C020 C01Z 67.35(19) . . . . ?
C012 C01O C020 C4 21.0(8) . . . . ?
C013 C00K C01H C014 -174.98(11) . . . . ?
C013 C00K C01H C01S 2.17(19) . . . . ?
C013 C01V C01X C01S 0.4(2) . . . . ?
C014 C00M C016 C01Q -1.60(18) . . . . ?
C014 C01H C01S C01X 175.78(14) . . . . ?
C015 C00Q C012 C00R 179.78(12) . . . . ?
C015 C00Q C012 C01O -2.9(2) . . . . ?
C015 C01U C021 C022 -84.31(19) . . . . ?
C015 C01U C021 C1 -114.0(3) . . . . ?
C015 C01U C021 C3 -53.7(8) . . . . ?
C015 C01U C1 C021 92.9(3) . . . . ?
C015 C01U C1 C022 50.8(7) . . . . ?
C015 C01U C1 C3 70.5(5) . . . . ?
C016 C00M C014 C01H 177.43(11) . . . . ?
C016 C00M C014 C01Y 0.62(18) . . . . ?
C016 C01Q C01R C01Y -0.4(2) . . . . ?
C019 C01W C01Z C020 104.88(19) . . . . ?
C019 C01W C01Z C4 131.5(6) . . . . ?
C019 C01W C01Z C5 -16.4(11) . . . . ?
C019 C01W C4 C01Z -71.5(7) . . . . ?
C019 C01W C4 C020 -8.7(19) . . . . ?
C019 C01W C4 C5 -54.8(8) . . . . ?
C019 C01W C5 C01Z 165.0(10) . . . . ?
C019 C01W C5 C4 143.6(5) . . . . ?
C01A C00H C00I C00G -164.65(11) . . . . ?
C01A C00H C00I C018 -36.88(17) . . . . ?
C01A C00H C00S C00C -178.63(12) . . . . ?
C01A C00H C00S C00N 3.6(2) . . . . ?
C01A C01J C01N C017 69.10(17) . . . . ?
C01C C017 C01N C01J -107.78(16) . . . . ?
C01F C00N C00S C00C 65.74(16) . . . . ?
C01F C00N C00S C00H -116.70(15) . . . . ?
C01F C01T C6 C01M 148.9(7) . . . . ?
C01F C01T C6 C7 148.6(7) . . . . ?
C01F C01T C7 C008 20(4) . . . . ?
C01F C01T C7 C01M -52(2) . . . . ?
C01F C01T C7 C6 -51.5(14) . . . . ?
C01F C6 C7 C008 -113.1(11) . . . . ?
C01F C6 C7 C01M -153.4(13) . . . . ?
C01F C6 C7 C01T 27.1(6) . . . . ?
C01H C00K C013 C01V -2.39(19) . . . . ?
C01H C014 C01Y C01R -175.54(14) . . . . ?
C01H C01S C01X C01V -0.6(2) . . . . ?
B01K C001 C008 C01M -155.71(14) . . . . ?
B01K C001 C008 C7 169.5(10) . . . . ?
B01K C001 C00C C00G 14.73(15) . . . . ?
B01K C001 C00C C00S 132.96(11) . . . . ?
B01K C002 C003 C006 59.43(13) . . . . ?
B01K C002 C00P C00V -74.67(14) . . . . ?
B01K C00F C00K C013 -80.61(16) . . . . ?
B01K C00F C00K C01H 99.62(12) . . . . ?
B01K C00F C00M C014 -110.90(11) . . . . ?
B01K C00F C00M C016 68.27(15) . . . . ?
B01L C005 C00L C00Q -129.15(11) . . . . ?
B01L C005 C00L C00Z -11.74(16) . . . . ?
B01L C005 C2 C022 -175.64(15) . . . . ?
B01L C005 C2 C3 153.7(3) . . . . ?
B01L C009 C00A C00D -97.51(12) . . . . ?
B01L C009 C00A C00U 82.47(16) . . . . ?
B01L C009 C00T C010 35.56(16) . . . . ?
B01L C00B C00O C010 -62.14(15) . . . . ?
B01L C00B C011 C00W 71.35(15) . . . . ?
C01M C008 C7 C01T -80(3) . . . . ?
C01M C008 C7 C6 -27.4(8) . . . . ?
C01M C01T C6 C01F -148.9(7) . . . . ?
C01M C01T C6 C7 -0.2(8) . . . . ?
C01M C01T C7 C008 72(2) . . . . ?
C01M C01T C7 C6 0.3(11) . . . . ?
C01M C6 C7 C008 40.3(9) . . . . ?
C01M C6 C7 C01T -179.5(16) . . . . ?
C01N C017 C01C C018 52.51(18) . . . . ?
C01O C020 C4 C01W 45.0(17) . . . . ?
C01O C020 C4 C01Z 98.6(7) . . . . ?
C01O C020 C4 C5 75.7(9) . . . . ?
C01Q C01R C01Y C014 -0.6(2) . . . . ?
C01T C01F C6 C01M -42.1(13) . . . . ?
C01T C01F C6 C7 -24.3(6) . . . . ?
C01T C01M C6 C01F 35.2(11) . . . . ?
C01T C01M C6 C7 0.4(12) . . . . ?
C01T C01M C7 C008 -140.4(10) . . . . ?
C01T C01M C7 C6 -0.4(13) . . . . ?
C01T C6 C7 C008 -140.2(13) . . . . ?
C01T C6 C7 C01M 179.5(16) . . . . ?
C01U C021 C022 C2 99.1(2) . . . . ?
C01U C021 C022 C1 -27.3(3) . . . . ?
C01U C021 C022 C3 134.2(8) . . . . ?
C01U C021 C1 C022 150.3(3) . . . . ?
C01U C021 C1 C3 140.9(5) . . . . ?
C01U C021 C3 C022 -63.6(10) . . . . ?
C01U C021 C3 C2 18(2) . . . . ?
C01U C021 C3 C1 -46.9(6) . . . . ?
C01U C1 C3 C021 39.8(5) . . . . ?
C01U C1 C3 C022 -155.8(5) . . . . ?
C01U C1 C3 C2 -112.5(5) . . . . ?
C01W C019 C5 C01Z -33(2) . . . . ?
C01W C019 C5 C4 -39.4(7) . . . . ?
C01W C01Z C020 C01O -65.4(2) . . . . ?
C01W C01Z C020 C4 37.8(8) . . . . ?
C01W C01Z C4 C020 -145.0(7) . . . . ?
C01W C01Z C4 C5 -27.4(12) . . . . ?
C01W C01Z C5 C019 27(2) . . . . ?
C01W C01Z C5 C4 36.3(13) . . . . ?
C01W C4 C5 C019 32.7(5) . . . . ?
C01W C4 C5 C01Z -142.6(15) . . . . ?
C01Y C014 C01H C00K 175.47(13) . . . . ?
C01Y C014 C01H C01S -1.3(2) . . . . ?
C01Z C01W C4 C020 62.7(14) . . . . ?
C01Z C01W C4 C5 16.6(7) . . . . ?
C01Z C01W C5 C019 -165.0(10) . . . . ?
C01Z C01W C5 C4 -21.4(8) . . . . ?
C01Z C020 C4 C01W -53.6(13) . . . . ?
C01Z C020 C4 C5 -23.0(5) . . . . ?
C01Z C4 C5 C019 175.3(17) . . . . ?
C01Z C4 C5 C01W 142.6(15) . . . . ?
C020 C01Z C4 C01W 145.0(7) . . . . ?
C020 C01Z C4 C5 117.7(12) . . . . ?
C020 C01Z C5 C019 -63(3) . . . . ?
C020 C01Z C5 C01W -90.3(12) . . . . ?
C020 C01Z C5 C4 -54.0(10) . . . . ?
C020 C4 C5 C019 -118.7(9) . . . . ?
C020 C4 C5 C01W -151.4(8) . . . . ?
C020 C4 C5 C01Z 66.0(13) . . . . ?
C021 C01U C1 C022 -42.1(5) . . . . ?
C021 C01U C1 C3 -22.4(3) . . . . ?
C021 C022 C2 C005 -54.5(2) . . . . ?
C021 C022 C2 C3 17.1(4) . . . . ?
C021 C022 C1 C01U 44.4(5) . . . . ?
C021 C022 C1 C3 9.7(4) . . . . ?
C021 C022 C3 C2 -148.1(7) . . . . ?
C021 C022 C3 C1 -13.6(6) . . . . ?
C021 C1 C3 C022 164.3(7) . . . . ?
C021 C1 C3 C2 -152.4(7) . . . . ?
C022 C021 C1 C01U -150.3(3) . . . . ?
C022 C021 C1 C3 -9.4(4) . . . . ?
C022 C021 C3 C2 81.2(16) . . . . ?
C022 C021 C3 C1 16.8(8) . . . . ?
C022 C2 C3 C021 -96.8(17) . . . . ?
C022 C2 C3 C1 -47.4(5) . . . . ?
C022 C1 C3 C021 -164.3(7) . . . . ?
C022 C1 C3 C2 43.3(4) . . . . ?
C2 C005 C00L C00Q 108.74(13) . . . . ?
C2 C005 C00L C00Z -133.85(12) . . . . ?
C2 C005 B01L C009 -92.03(13) . . . . ?
C2 C005 B01L C00B 84.35(14) . . . . ?
C2 C022 C1 C01U -38.0(8) . . . . ?
C2 C022 C1 C021 -82.4(4) . . . . ?
C2 C022 C1 C3 -72.8(5) . . . . ?
C2 C022 C3 C021 148.1(7) . . . . ?
C2 C022 C3 C1 134.6(3) . . . . ?
C1 C01U C021 C022 29.7(3) . . . . ?
C1 C01U C021 C3 60.4(8) . . . . ?
C1 C021 C022 C2 126.4(3) . . . . ?
C1 C021 C022 C3 161.5(8) . . . . ?
C1 C021 C3 C022 -16.8(8) . . . . ?
C1 C021 C3 C2 64.5(16) . . . . ?
C1 C022 C2 C005 -4.0(4) . . . . ?
C1 C022 C2 C3 67.5(6) . . . . ?
C1 C022 C3 C021 13.6(6) . . . . ?
C1 C022 C3 C2 -134.6(3) . . . . ?
C3 C021 C022 C2 -35.1(8) . . . . ?
C3 C021 C022 C1 -161.5(8) . . . . ?
C3 C021 C1 C01U -140.9(5) . . . . ?
C3 C021 C1 C022 9.4(4) . . . . ?
C3 C022 C2 C005 -71.6(4) . . . . ?
C3 C022 C1 C01U 34.7(7) . . . . ?
C3 C022 C1 C021 -9.7(4) . . . . ?
C4 C01W C01Z C020 -26.6(6) . . . . ?
C4 C01W C01Z C5 -147.8(12) . . . . ?
C4 C01W C5 C019 -143.6(5) . . . . ?
C4 C01W C5 C01Z 21.4(8) . . . . ?
C4 C01Z C020 C01O -103.2(8) . . . . ?
C4 C01Z C5 C019 -9(3) . . . . ?
C4 C01Z C5 C01W -36.3(13) . . . . ?
C5 C019 C01W C01Z 7.9(5) . . . . ?
C5 C019 C01W C4 47.6(8) . . . . ?
C5 C01W C01Z C020 121.2(11) . . . . ?
C5 C01W C01Z C4 147.8(12) . . . . ?
C5 C01W C4 C01Z -16.6(7) . . . . ?
C5 C01W C4 C020 46.1(15) . . . . ?
C5 C01Z C020 C01O -9.1(15) . . . . ?
C5 C01Z C020 C4 94.1(17) . . . . ?
C5 C01Z C4 C01W 27.4(12) . . . . ?
C5 C01Z C4 C020 -117.7(12) . . . . ?
C6 C01F C01T C01M 23.5(6) . . . . ?
C6 C01F C01T C7 51.3(17) . . . . ?
C6 C01M C01T C01F -33.9(9) . . . . ?
C6 C01M C01T C7 -179.6(15) . . . . ?
C6 C01M C7 C008 -140.0(8) . . . . ?
C6 C01M C7 C01T 0.4(13) . . . . ?
C6 C01T C7 C008 72(3) . . . . ?
C6 C01T C7 C01M -0.3(11) . . . . ?
C7 C008 C01M C01T 33.4(11) . . . . ?
C7 C008 C01M C6 96.3(19) . . . . ?
C7 C01M C01T C01F 145.7(12) . . . . ?
C7 C01M C01T C6 179.6(15) . . . . ?
C7 C01M C6 C01F 34.9(18) . . . . ?
C7 C01M C6 C01T -0.4(12) . . . . ?
C7 C01T C6 C01F -148.6(7) . . . . ?
C7 C01T C6 C01M 0.2(8) . . . . ?


_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
;
####################################################################### 
# 
# 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_mrt0462_autored
_database_code_depnum_ccdc_archive 'CCDC 2297988'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H45 B'
_chemical_formula_sum            'C36 H45 B'
_chemical_formula_weight         488.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36BH45
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.31009(11)
_cell_length_b                   9.47225(5)
_cell_length_c                   24.91264(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.6346(5)
_cell_angle_gamma                90
_cell_volume                     5451.93(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    60496
_cell_measurement_temperature    93
_cell_measurement_theta_max      76.6730
_cell_measurement_theta_min      2.4420
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -3 -13 0.0563
15 -1 -3 0.0526
2 3 13 0.0619
-15 0 1 0.0294
7 -4 -11 0.0777
-3 -4 12 0.0273
-7 4 10 0.0674
-1 -5 8 0.0263
3 5 -10 0.0189
2 -5 10 0.0244
1 4 -12 0.0210
12 1 7 0.0528

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9799 -3.4392 -12.8341 0.3098 0.5053 0.8054
15.0546 -0.5069 -3.0782 -0.4312 -0.7046 0.5636
1.5249 3.4567 12.9354 -0.2969 -0.4843 -0.8230
-15.1058 0.0047 1.1856 0.4690 0.7663 -0.4391
7.1201 -3.8820 -10.8825 0.1312 -0.0799 0.9881
-2.5690 -3.9613 12.3199 0.8178 -0.5009 -0.2833
-6.9676 4.2280 9.9778 -0.1977 0.1206 -0.9728
-1.3157 -5.4266 7.5976 0.8998 -0.4288 0.0803
2.6866 4.8200 -9.9215 -0.8974 0.4277 0.1084
2.3064 -4.6582 9.8470 0.7256 -0.6881 0.0091
0.5212 4.1947 -11.7821 -0.7794 0.5977 0.1877
12.3472 1.2955 6.8771 -0.4281 -0.8984 -0.0976

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            108653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.959
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  26.00   0.50    1.62    --  -46.27  80.00-133.00  192
  2  ω    -25.00  70.00   0.50    1.62    --   46.27 -80.00 103.00  190
  3  ω   -175.00 -80.00   0.50    6.49    -- -102.00 -80.00 103.00  190
  4  ω     84.00 178.00   0.50    6.49    --  104.75  80.00-133.00  188
  5  ω     32.00 129.00   0.50    6.49    --  104.75 -80.00 103.00  194
  6  ω    -19.00  29.00   0.50    1.62    --  -46.27  19.00 120.00   96
  7  ω    -32.00  27.00   0.50    1.62    --  -46.27  37.00 -30.00  118
  8  ω    -19.00  29.00   0.50    1.62    --  -46.27  19.00-150.00   96
  9  ω    -32.00  27.00   0.50    1.62    --  -46.27  37.00-120.00  118
 10  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00-150.00   62
 11  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00-180.00   62
 12  ω    -90.00 -29.00   0.50    6.49    -- -102.00  77.00  60.00  122
 13  ω   -126.00 -29.00   0.50    6.49    -- -102.00  80.00-133.00  194
 14  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00 -60.00   62
 15  ω    -60.00 -29.00   0.50    6.49    -- -102.00  61.00  60.00   62
 16  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00-180.00   58
 17  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00 -60.00   58
 18  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00 150.00   58
 19  ω     32.00 106.00   0.50    6.49    --  104.75 -94.00 -30.00  148
 20  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00  90.00   58
 21  ω     32.00  82.00   0.50    6.49    --  104.75 -61.00   0.00  100
 22  ω     92.00 177.00   0.50    6.49    --  104.75  45.00-180.00  170
 23  ω     33.00  62.00   0.50    6.49    --  104.75 -45.00-120.00   58
 24  ω     31.00 118.00   0.50    1.62    --   46.27  57.00   0.00  174
 25  ω     31.00 118.00   0.50    1.62    --   46.27  57.00 120.00  174
 26  ω     31.00 118.00   0.50    1.62    --   46.27  57.00  30.00  174
 27  ω     24.00 118.00   0.50    1.62    --   46.27  77.00 -90.00  188
 28  ω     24.00 118.00   0.50    1.62    --   46.27  77.00 150.00  188
 29  ω     24.00 118.00   0.50    1.62    --   46.27  77.00-150.00  188
 30  ω   -175.00-116.00   0.50    6.49    -- -102.00 -77.00-180.00  118
 31  ω   -175.00 -85.00   0.50    6.49    -- -102.00 -61.00  60.00  180
 32  ω   -175.00 -79.00   0.50    6.49    -- -102.00 -77.00-120.00  192
 33  ω   -175.00 -79.00   0.50    6.49    -- -102.00 -77.00 150.00  192
 34  ω   -174.00 -89.00   0.50    6.49    -- -102.00 -45.00  30.00  170
 35  ω   -175.00 -79.00   0.50    6.49    -- -102.00 -77.00 120.00  192
 36  ω     92.00 178.00   0.50    6.49    --  104.75  30.00 -30.00  172
 37  ω     92.00 177.00   0.50    6.49    --  104.75  45.00   0.00  170
 38  ω     32.00 112.00   0.50    6.49    --  104.75-125.00 -30.00  160
 39  ω     88.00 178.00   0.50    6.49    --  104.75  61.00 -90.00  180
 40  ω     91.00 178.00   0.50    6.49    --  104.75  15.00 150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0297811000
_diffrn_orient_matrix_UB_12      -0.1352226000
_diffrn_orient_matrix_UB_13      0.0166929000
_diffrn_orient_matrix_UB_21      -0.0538987000
_diffrn_orient_matrix_UB_22      0.0353465000
_diffrn_orient_matrix_UB_23      -0.0405315000
_diffrn_orient_matrix_UB_31      0.0255566000
_diffrn_orient_matrix_UB_32      -0.0831710000
_diffrn_orient_matrix_UB_33      -0.0444097000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10289
_reflns_number_total             11313
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+2.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(H62C)=Sof(H62D)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H62A)=Sof(H62B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C58(H58A,H58B), C59(H59A,H59B), C59(H59C,H59D), C60A(H60A,
 H60B), C61A(H61A,H61B), C60B(H60C,H60D), C61B(H61C,H61D), C62(H62A,H62B),
 C62(H62C,H62D), C63(H63A,H63B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48)
;
_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
C1 C 0.70241(4) 0.36607(11) 0.50069(4) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.64726(4) 0.31346(12) 0.46650(4) 0.0155(2) Uani 1 1 d . . . . .
C3 C 0.63252(5) 0.17839(12) 0.44746(4) 0.0173(2) Uani 1 1 d . . . . .
H3 H 0.658166 0.101548 0.456544 0.021 Uiso 1 1 calc R U . . .
C4 C 0.57978(5) 0.15674(13) 0.41493(4) 0.0200(2) Uani 1 1 d . . . . .
H4 H 0.569492 0.064342 0.402294 0.024 Uiso 1 1 calc R U . . .
C5 C 0.54194(5) 0.26853(13) 0.40068(5) 0.0223(2) Uani 1 1 d . . . . .
H5 H 0.506384 0.252084 0.378153 0.027 Uiso 1 1 calc R U . . .
C6 C 0.55609(5) 0.40392(13) 0.41933(4) 0.0200(2) Uani 1 1 d . . . . .
H6 H 0.530366 0.480465 0.409968 0.024 Uiso 1 1 calc R U . . .
C7 C 0.60872(5) 0.42560(12) 0.45204(4) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.63379(5) 0.55520(12) 0.47695(4) 0.0172(2) Uani 1 1 d . . . . .
C9 C 0.61113(5) 0.69166(12) 0.47732(5) 0.0212(2) Uani 1 1 d . . . . .
H9 H 0.574619 0.713309 0.457297 0.025 Uiso 1 1 calc R U . . .
C10 C 0.64297(5) 0.79504(12) 0.50749(5) 0.0239(2) Uani 1 1 d . . . . .
H10 H 0.628293 0.888518 0.508031 0.029 Uiso 1 1 calc R U . . .
C11 C 0.69644(5) 0.76237(12) 0.53703(5) 0.0234(2) Uani 1 1 d . . . . .
H11 H 0.717631 0.833739 0.557880 0.028 Uiso 1 1 calc R U . . .
C12 C 0.71912(5) 0.62664(12) 0.53636(5) 0.0200(2) Uani 1 1 d . . . . .
H12 H 0.755453 0.605274 0.556767 0.024 Uiso 1 1 calc R U . . .
C13 C 0.68823(5) 0.52248(12) 0.50560(4) 0.0165(2) Uani 1 1 d . . . . .
C14 C 0.71135(5) 0.30661(12) 0.55980(4) 0.0170(2) Uani 1 1 d . . . . .
H14A H 0.746251 0.352237 0.579334 0.020 Uiso 1 1 calc R U . . .
H14B H 0.677994 0.337331 0.577688 0.020 Uiso 1 1 calc R U . . .
C15 C 0.71811(5) 0.14579(12) 0.56796(5) 0.0197(2) Uani 1 1 d . . . . .
H15A H 0.686399 0.110763 0.587189 0.024 Uiso 1 1 calc R U . . .
H15B H 0.714321 0.099294 0.532072 0.024 Uiso 1 1 calc R U . . .
C16 C 0.77641(5) 0.10391(12) 0.60029(5) 0.0208(2) Uani 1 1 d . . . . .
H16A H 0.780562 0.151316 0.636007 0.025 Uiso 1 1 calc R U . . .
H16B H 0.776846 0.000711 0.606618 0.025 Uiso 1 1 calc R U . . .
C17 C 0.82767(5) 0.14381(12) 0.57096(5) 0.0206(2) Uani 1 1 d . . . . .
H17A H 0.864021 0.126996 0.595530 0.025 Uiso 1 1 calc R U . . .
H17B H 0.825532 0.245901 0.562420 0.025 Uiso 1 1 calc R U . . .
C18 C 0.82973(5) 0.06091(12) 0.51851(5) 0.0224(2) Uani 1 1 d . . . . .
H18A H 0.789636 0.049316 0.500203 0.027 Uiso 1 1 calc R U . . .
H18B H 0.845167 -0.034510 0.528026 0.027 Uiso 1 1 calc R U . . .
C19 C 0.86625(5) 0.12739(13) 0.47817(5) 0.0227(2) Uani 1 1 d . . . . .
H19A H 0.876900 0.051486 0.454020 0.027 Uiso 1 1 calc R U . . .
H19B H 0.902622 0.162361 0.498963 0.027 Uiso 1 1 calc R U . . .
C20 C 0.83958(4) 0.24902(12) 0.44228(4) 0.0172(2) Uani 1 1 d . . . . .
H20 H 0.863054 0.267865 0.412245 0.021 Uiso 1 1 calc R U . . .
C21 C 0.77511(4) 0.23089(11) 0.41966(4) 0.0155(2) Uani 1 1 d . . . . .
C22 C 0.75208(5) 0.09976(11) 0.38979(4) 0.0174(2) Uani 1 1 d . . . . .
H22A H 0.710733 0.113640 0.375638 0.021 Uiso 1 1 calc R U . . .
H22B H 0.754892 0.018945 0.415206 0.021 Uiso 1 1 calc R U . . .
C23 C 0.78617(5) 0.06609(12) 0.34251(5) 0.0205(2) Uani 1 1 d . . . . .
H23A H 0.825325 0.033477 0.357713 0.025 Uiso 1 1 calc R U . . .
H23B H 0.766723 -0.013147 0.321484 0.025 Uiso 1 1 calc R U . . .
C24 C 0.79260(5) 0.18835(12) 0.30364(5) 0.0218(2) Uani 1 1 d . . . . .
H24A H 0.815565 0.155052 0.275431 0.026 Uiso 1 1 calc R U . . .
H24B H 0.814917 0.264564 0.324055 0.026 Uiso 1 1 calc R U . . .
C25 C 0.73557(5) 0.25106(13) 0.27552(5) 0.0237(2) Uani 1 1 d . . . . .
H25A H 0.738463 0.260140 0.236378 0.028 Uiso 1 1 calc R U . . .
H25B H 0.704010 0.183353 0.279325 0.028 Uiso 1 1 calc R U . . .
C26 C 0.71859(5) 0.39485(13) 0.29655(4) 0.0214(2) Uani 1 1 d . . . . .
H26A H 0.684422 0.429938 0.272366 0.026 Uiso 1 1 calc R U . . .
H26B H 0.750726 0.461735 0.293891 0.026 Uiso 1 1 calc R U . . .
C27 C 0.70435(5) 0.39733(12) 0.35506(4) 0.0188(2) Uani 1 1 d . . . . .
H27A H 0.687898 0.490716 0.362277 0.023 Uiso 1 1 calc R U . . .
H27B H 0.674408 0.325212 0.358843 0.023 Uiso 1 1 calc R U . . .
C28 C 0.75584(4) 0.36978(11) 0.39664(4) 0.0155(2) Uani 1 1 d . . . . .
C29 C 0.78859(5) 0.46968(12) 0.42851(4) 0.0165(2) Uani 1 1 d . . . . .
C30 C 0.78356(5) 0.62711(12) 0.42595(5) 0.0208(2) Uani 1 1 d . . . . .
H30A H 0.794613 0.667491 0.462519 0.025 Uiso 1 1 calc R U . . .
H30B H 0.742953 0.654054 0.413413 0.025 Uiso 1 1 calc R U . . .
C31 C 0.82335(6) 0.68668(13) 0.38677(5) 0.0281(3) Uani 1 1 d . . . . .
H31A H 0.805293 0.667795 0.349211 0.034 Uiso 1 1 calc R U . . .
H31B H 0.825657 0.790402 0.391461 0.034 Uiso 1 1 calc R U . . .
C32 C 0.88486(6) 0.62724(15) 0.39382(5) 0.0315(3) Uani 1 1 d . . . . .
H32A H 0.906742 0.673771 0.367313 0.038 Uiso 1 1 calc R U . . .
H32B H 0.882850 0.525256 0.385082 0.038 Uiso 1 1 calc R U . . .
C33 C 0.91861(6) 0.64580(16) 0.45067(6) 0.0334(3) Uani 1 1 d . . . . .
H33A H 0.899510 0.720779 0.469572 0.040 Uiso 1 1 calc R U . . .
H33B H 0.958030 0.679473 0.446689 0.040 Uiso 1 1 calc R U . . .
C34 C 0.92427(5) 0.51295(15) 0.48712(5) 0.0271(3) Uani 1 1 d . . . . .
H34A H 0.937791 0.434073 0.465944 0.033 Uiso 1 1 calc R U . . .
H34B H 0.954839 0.531143 0.517895 0.033 Uiso 1 1 calc R U . . .
C35 C 0.86959(5) 0.46377(13) 0.51026(4) 0.0197(2) Uani 1 1 d . . . . .
H35A H 0.881337 0.400068 0.541284 0.024 Uiso 1 1 calc R U . . .
H35B H 0.850659 0.547159 0.524212 0.024 Uiso 1 1 calc R U . . .
C36 C 0.82601(4) 0.38804(12) 0.47011(4) 0.0165(2) Uani 1 1 d . . . . .
C37 C 0.61432(4) 0.24181(11) 0.71749(4) 0.0164(2) Uani 1 1 d . . . . .
C38 C 0.62249(5) 0.39900(12) 0.70780(5) 0.0178(2) Uani 1 1 d . . . . .
C39 C 0.64861(5) 0.50044(12) 0.74339(5) 0.0217(2) Uani 1 1 d . . . . .
H39 H 0.662024 0.476575 0.779946 0.026 Uiso 1 1 calc R U . . .
C40 C 0.65483(5) 0.63747(13) 0.72467(5) 0.0261(3) Uani 1 1 d . . . . .
H40 H 0.672362 0.707397 0.748824 0.031 Uiso 1 1 calc R U . . .
C41 C 0.63573(5) 0.67340(13) 0.67115(6) 0.0274(3) Uani 1 1 d . . . . .
H41 H 0.640462 0.767358 0.659147 0.033 Uiso 1 1 calc R U . . .
C42 C 0.60978(5) 0.57307(13) 0.63504(5) 0.0238(2) Uani 1 1 d . . . . .
H42 H 0.596598 0.597429 0.598493 0.029 Uiso 1 1 calc R U . . .
C43 C 0.60356(5) 0.43585(12) 0.65374(5) 0.0194(2) Uani 1 1 d . . . . .
C44 C 0.58255(5) 0.30814(12) 0.62453(5) 0.0188(2) Uani 1 1 d . . . . .
C45 C 0.55850(5) 0.29049(14) 0.57070(5) 0.0232(2) Uani 1 1 d . . . . .
H45 H 0.552274 0.369432 0.547124 0.028 Uiso 1 1 calc R U . . .
C46 C 0.54379(5) 0.15519(15) 0.55215(5) 0.0258(3) Uani 1 1 d . . . . .
H46 H 0.527444 0.141322 0.515522 0.031 Uiso 1 1 calc R U . . .
C47 C 0.55283(5) 0.04000(13) 0.58682(5) 0.0231(2) Uani 1 1 d . . . . .
H47 H 0.543219 -0.052097 0.573447 0.028 Uiso 1 1 calc R U . . .
C48 C 0.57589(5) 0.05796(12) 0.64113(5) 0.0193(2) Uani 1 1 d . . . . .
H48 H 0.581273 -0.021092 0.664728 0.023 Uiso 1 1 calc R U . . .
C49 C 0.59089(4) 0.19290(12) 0.66026(4) 0.0170(2) Uani 1 1 d . . . . .
C50 C 0.67589(5) 0.18134(12) 0.73749(5) 0.0195(2) Uani 1 1 d . . . . .
H50A H 0.701710 0.209814 0.710895 0.023 Uiso 1 1 calc R U . . .
H50B H 0.690268 0.228914 0.772052 0.023 Uiso 1 1 calc R U . . .
C51 C 0.68336(5) 0.02088(12) 0.74667(5) 0.0213(2) Uani 1 1 d . . . . .
H51A H 0.646593 -0.026912 0.732801 0.026 Uiso 1 1 calc R U . . .
H51B H 0.713496 -0.013947 0.725469 0.026 Uiso 1 1 calc R U . . .
C52 C 0.70032(5) -0.01974(13) 0.80630(5) 0.0218(2) Uani 1 1 d . . . . .
H52A H 0.707906 -0.122537 0.808727 0.026 Uiso 1 1 calc R U . . .
H52B H 0.736594 0.029663 0.820554 0.026 Uiso 1 1 calc R U . . .
C53 C 0.65352(5) 0.01736(13) 0.84145(5) 0.0218(2) Uani 1 1 d . . . . .
H53A H 0.644299 0.119074 0.837104 0.026 Uiso 1 1 calc R U . . .
H53B H 0.669005 0.001039 0.879906 0.026 Uiso 1 1 calc R U . . .
C54 C 0.59764(5) -0.06782(12) 0.82781(5) 0.0223(2) Uani 1 1 d . . . . .
H54A H 0.604378 -0.164170 0.842721 0.027 Uiso 1 1 calc R U . . .
H54B H 0.589312 -0.076594 0.787934 0.027 Uiso 1 1 calc R U . . .
C55 C 0.54379(5) -0.00680(13) 0.84890(5) 0.0216(2) Uani 1 1 d . . . . .
H55A H 0.515161 -0.083958 0.849041 0.026 Uiso 1 1 calc R U . . .
H55B H 0.555152 0.021981 0.887034 0.026 Uiso 1 1 calc R U . . .
C56 C 0.51314(5) 0.11908(12) 0.81864(4) 0.0171(2) Uani 1 1 d . . . . .
H56 H 0.474722 0.136689 0.831104 0.020 Uiso 1 1 calc R U . . .
C57 C 0.54763(5) 0.25728(12) 0.81765(4) 0.0177(2) Uani 1 1 d . . . . .
C58 C 0.57786(5) 0.32470(13) 0.86882(5) 0.0230(2) Uani 1 1 d . . . . .
H58A H 0.599460 0.408547 0.858786 0.028 Uiso 1 1 calc R U . . .
H58B H 0.606379 0.256894 0.887028 0.028 Uiso 1 1 calc R U . . .
C59 C 0.53665(5) 0.37035(15) 0.90920(5) 0.0294(3) Uani 1 1 d . . . . .
H59A H 0.559683 0.379782 0.945378 0.035 Uiso 0.887(4) 1 calc R U P A 1
H59B H 0.508376 0.293362 0.911570 0.035 Uiso 0.887(4) 1 calc R U P A 1
H59C H 0.530589 0.288322 0.932419 0.035 Uiso 0.113(4) 1 calc R U P A 2
H59D H 0.556256 0.444454 0.932958 0.035 Uiso 0.113(4) 1 calc R U P A 2
C60A C 0.50253(7) 0.50922(18) 0.89660(7) 0.0312(4) Uani 0.887(4) 1 d . . P A 1
H60A H 0.487054 0.539758 0.929868 0.037 Uiso 0.887(4) 1 calc R U P A 1
H60B H 0.529967 0.582750 0.887762 0.037 Uiso 0.887(4) 1 calc R U P A 1
C61A C 0.45184(6) 0.50284(16) 0.85003(6) 0.0285(4) Uani 0.887(4) 1 d . . P A 1
H61A H 0.440606 0.402797 0.843775 0.034 Uiso 0.887(4) 1 calc R U P A 1
H61B H 0.418293 0.552714 0.861720 0.034 Uiso 0.887(4) 1 calc R U P A 1
C60B C 0.4799(5) 0.4239(15) 0.8861(5) 0.033(4) Uani 0.113(4) 1 d . . P A 2
H60C H 0.454460 0.429851 0.914811 0.040 Uiso 0.113(4) 1 calc R U P A 2
H60D H 0.462006 0.357721 0.857996 0.040 Uiso 0.113(4) 1 calc R U P A 2
C61B C 0.4851(5) 0.5663(14) 0.8616(6) 0.034(4) Uani 0.113(4) 1 d . . P A 2
H61C H 0.525865 0.597821 0.868621 0.040 Uiso 0.113(4) 1 calc R U P A 2
H61D H 0.461266 0.634399 0.879178 0.040 Uiso 0.113(4) 1 calc R U P A 2
C62 C 0.46411(6) 0.56651(13) 0.79632(6) 0.0299(3) Uani 1 1 d . . . . .
H62A H 0.470697 0.669123 0.801576 0.036 Uiso 0.887(4) 1 calc R U P A 1
H62B H 0.429176 0.554681 0.769413 0.036 Uiso 0.887(4) 1 calc R U P A 1
H62C H 0.429124 0.507574 0.787065 0.036 Uiso 0.113(4) 1 calc R U P A 2
H62D H 0.455754 0.663620 0.782801 0.036 Uiso 0.113(4) 1 calc R U P A 2
C63 C 0.51617(5) 0.50350(12) 0.77255(5) 0.0238(2) Uani 1 1 d . . . . .
H63A H 0.515079 0.534143 0.734434 0.029 Uiso 1 1 calc R U . . .
H63B H 0.552569 0.538797 0.793194 0.029 Uiso 1 1 calc R U . . .
C64 C 0.51506(4) 0.34548(12) 0.77504(5) 0.0178(2) Uani 1 1 d . . . . .
C65 C 0.48933(4) 0.25132(11) 0.73601(4) 0.0161(2) Uani 1 1 d . . . . .
C66 C 0.45973(5) 0.28714(12) 0.68038(5) 0.0195(2) Uani 1 1 d . . . . .
H66A H 0.471673 0.217959 0.654213 0.023 Uiso 1 1 calc R U . . .
H66B H 0.472851 0.381568 0.670091 0.023 Uiso 1 1 calc R U . . .
C67 C 0.39337(5) 0.28742(13) 0.67599(5) 0.0219(2) Uani 1 1 d . . . . .
H67A H 0.382002 0.349434 0.704780 0.026 Uiso 1 1 calc R U . . .
H67B H 0.377691 0.329826 0.640759 0.026 Uiso 1 1 calc R U . . .
C68 C 0.36464(5) 0.14361(14) 0.68052(5) 0.0243(2) Uani 1 1 d . . . . .
H68A H 0.377282 0.080188 0.652764 0.029 Uiso 1 1 calc R U . . .
H68B H 0.322231 0.155728 0.671875 0.029 Uiso 1 1 calc R U . . .
C69 C 0.37737(5) 0.07063(13) 0.73603(5) 0.0215(2) Uani 1 1 d . . . . .
H69A H 0.392735 0.142296 0.763112 0.026 Uiso 1 1 calc R U . . .
H69B H 0.340324 0.035918 0.746424 0.026 Uiso 1 1 calc R U . . .
C70 C 0.42006(5) -0.05326(12) 0.73947(5) 0.0207(2) Uani 1 1 d . . . . .
H70A H 0.403260 -0.128328 0.714533 0.025 Uiso 1 1 calc R U . . .
H70B H 0.423961 -0.092125 0.776661 0.025 Uiso 1 1 calc R U . . .
C71 C 0.48101(5) -0.01819(12) 0.72574(4) 0.0170(2) Uani 1 1 d . . . . .
H71A H 0.506643 -0.100655 0.734480 0.020 Uiso 1 1 calc R U . . .
H71B H 0.478761 0.000126 0.686391 0.020 Uiso 1 1 calc R U . . .
C72 C 0.50693(4) 0.10893(11) 0.75654(4) 0.0151(2) Uani 1 1 d . . . . .
B1 B 0.75697(5) 0.33838(13) 0.46822(5) 0.0152(2) Uani 1 1 d . . . . .
B2 B 0.56504(5) 0.21306(13) 0.75654(5) 0.0164(2) 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
C1 C2 1.5284(14) . ?
C1 C13 1.5265(15) . ?
C1 C14 1.5645(15) . ?
C1 B1 1.6166(15) . ?
C2 C3 1.3917(15) . ?
C2 C7 1.4067(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3947(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3937(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3887(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3950(15) . ?
C7 C8 1.4619(15) . ?
C8 C9 1.3969(16) . ?
C8 C13 1.4053(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3880(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3954(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3910(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5422(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5367(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5286(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5307(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5359(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5379(15) . ?
C20 H20 1.0000 . ?
C20 C21 1.5429(14) . ?
C20 C36 1.5405(15) . ?
C21 C22 1.5095(15) . ?
C21 C28 1.4810(15) . ?
C21 B1 1.6778(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5393(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5297(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5374(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5302(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5375(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5005(14) . ?
C28 C29 1.3956(15) . ?
C28 B1 1.8048(16) . ?
C29 C30 1.4965(15) . ?
C29 C36 1.4809(15) . ?
C29 B1 1.8065(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5402(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5286(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5361(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5472(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5392(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5089(15) . ?
C36 B1 1.6713(15) . ?
C37 C38 1.5244(15) . ?
C37 C49 1.5291(15) . ?
C37 C50 1.5640(14) . ?
C37 B2 1.6238(16) . ?
C38 C39 1.3916(16) . ?
C38 C43 1.4045(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3933(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.3907(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3905(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3948(16) . ?
C43 C44 1.4622(16) . ?
C44 C45 1.3931(16) . ?
C44 C49 1.4057(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.3898(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.3902(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.3982(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.3925(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5435(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5346(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.5278(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5316(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.5367(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5354(15) . ?
C56 H56 1.0000 . ?
C56 C57 1.5382(15) . ?
C56 C72 1.5376(14) . ?
C57 C58 1.5135(15) . ?
C57 C64 1.4789(15) . ?
C57 B2 1.6800(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5422(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60A 1.548(2) . ?
C59 C60B 1.461(13) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.543(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62 1.529(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.49(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62 1.635(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C63 1.5396(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.4984(16) . ?
C64 C65 1.3949(15) . ?
C64 B2 1.8126(16) . ?
C65 C66 1.5027(15) . ?
C65 C72 1.4809(15) . ?
C65 B2 1.8077(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.5362(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.5286(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.5394(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.5336(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.5412(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.5101(14) . ?
C72 B2 1.6757(16) . ?

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 C14 113.84(9) . . ?
C2 C1 B1 109.12(8) . . ?
C13 C1 C2 100.72(8) . . ?
C13 C1 C14 106.09(8) . . ?
C13 C1 B1 113.00(9) . . ?
C14 C1 B1 113.41(8) . . ?
C3 C2 C1 129.87(10) . . ?
C3 C2 C7 119.12(10) . . ?
C7 C2 C1 110.96(9) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.46(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.03(11) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.15(10) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.87(10) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C8 108.65(9) . . ?
C6 C7 C2 121.37(10) . . ?
C6 C7 C8 129.98(10) . . ?
C9 C8 C7 130.52(10) . . ?
C9 C8 C13 121.16(10) . . ?
C13 C8 C7 108.27(9) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.75(11) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.34(11) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.85(11) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.53(11) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C1 111.34(9) . . ?
C12 C13 C1 129.14(10) . . ?
C12 C13 C8 119.35(10) . . ?
C1 C14 H14A 107.7 . . ?
C1 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 C1 118.57(9) . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.06(9) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.26(9) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.34(10) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.55(10) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 107.8 . . ?
C18 C19 H19B 107.8 . . ?
C18 C19 C20 118.10(9) . . ?
H19A C19 H19B 107.1 . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
C19 C20 H20 110.5 . . ?
C19 C20 C21 115.33(9) . . ?
C19 C20 C36 118.04(9) . . ?
C21 C20 H20 110.5 . . ?
C36 C20 H20 110.5 . . ?
C36 C20 C21 90.64(8) . . ?
C20 C21 B1 89.75(8) . . ?
C22 C21 C20 122.48(9) . . ?
C22 C21 B1 138.38(9) . . ?
C28 C21 C20 105.86(9) . . ?
C28 C21 C22 118.05(9) . . ?
C28 C21 B1 69.37(7) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.21(9) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.56(9) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C23 C24 C25 115.44(10) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C24 115.80(10) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C25 C26 C27 115.88(10) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.46(9) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C21 C28 C27 126.56(10) . . ?
C21 C28 B1 60.46(7) . . ?
C27 C28 B1 128.04(9) . . ?
C29 C28 C21 105.49(9) . . ?
C29 C28 C27 127.00(10) . . ?
C29 C28 B1 67.33(7) . . ?
C28 C29 C30 128.14(10) . . ?
C28 C29 C36 105.72(9) . . ?
C28 C29 B1 67.20(7) . . ?
C30 C29 B1 132.37(9) . . ?
C36 C29 C30 125.85(10) . . ?
C36 C29 B1 60.15(7) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 109.97(10) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.27(10) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C31 C32 C33 114.93(11) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
C32 C33 C34 116.19(11) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C33 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 C33 117.11(11) . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.43(9) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C20 C36 B1 90.08(8) . . ?
C29 C36 C20 105.58(9) . . ?
C29 C36 C35 119.85(10) . . ?
C29 C36 B1 69.63(7) . . ?
C35 C36 C20 122.97(9) . . ?
C35 C36 B1 135.51(9) . . ?
C38 C37 C49 100.66(9) . . ?
C38 C37 C50 106.23(9) . . ?
C38 C37 B2 111.83(9) . . ?
C49 C37 C50 112.64(9) . . ?
C49 C37 B2 108.32(8) . . ?
C50 C37 B2 116.10(9) . . ?
C39 C38 C37 128.82(10) . . ?
C39 C38 C43 119.64(11) . . ?
C43 C38 C37 111.38(10) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.08(11) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.97(12) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.62(11) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.46(11) . . ?
C43 C42 H42 120.8 . . ?
C38 C43 C44 108.27(10) . . ?
C42 C43 C38 121.23(11) . . ?
C42 C43 C44 130.36(11) . . ?
C45 C44 C43 130.07(11) . . ?
C45 C44 C49 121.37(11) . . ?
C49 C44 C43 108.55(10) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.73(11) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.44(11) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.86(11) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.32(11) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C37 110.94(10) . . ?
C48 C49 C37 129.76(10) . . ?
C48 C49 C44 119.25(10) . . ?
C37 C50 H50A 107.5 . . ?
C37 C50 H50B 107.5 . . ?
H50A C50 H50B 107.0 . . ?
C51 C50 C37 119.25(9) . . ?
C51 C50 H50A 107.5 . . ?
C51 C50 H50B 107.5 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.57(10) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.66(9) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C52 C53 C54 113.75(10) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C53 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C53 C54 C55 115.81(10) . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C54 C55 H55A 107.8 . . ?
C54 C55 H55B 107.8 . . ?
H55A C55 H55B 107.1 . . ?
C56 C55 C54 118.18(9) . . ?
C56 C55 H55A 107.8 . . ?
C56 C55 H55B 107.8 . . ?
C55 C56 H56 110.8 . . ?
C55 C56 C57 117.30(9) . . ?
C55 C56 C72 114.90(9) . . ?
C57 C56 H56 110.8 . . ?
C72 C56 H56 110.8 . . ?
C72 C56 C57 90.95(8) . . ?
C56 C57 B2 89.54(8) . . ?
C58 C57 C56 122.11(10) . . ?
C58 C57 B2 136.63(9) . . ?
C64 C57 C56 105.83(9) . . ?
C64 C57 C58 120.22(10) . . ?
C64 C57 B2 69.70(8) . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C57 C58 C59 114.01(9) . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C58 C59 H59A 108.0 . . ?
C58 C59 H59B 108.0 . . ?
C58 C59 H59C 108.1 . . ?
C58 C59 H59D 108.1 . . ?
C58 C59 C60A 117.00(12) . . ?
H59A C59 H59B 107.3 . . ?
H59C C59 H59D 107.3 . . ?
C60A C59 H59A 108.0 . . ?
C60A C59 H59B 108.0 . . ?
C60B C59 C58 116.7(5) . . ?
C60B C59 H59C 108.1 . . ?
C60B C59 H59D 108.1 . . ?
C59 C60A H60A 108.2 . . ?
C59 C60A H60B 108.2 . . ?
H60A C60A H60B 107.4 . . ?
C61A C60A C59 116.15(13) . . ?
C61A C60A H60A 108.2 . . ?
C61A C60A H60B 108.2 . . ?
C60A C61A H61A 108.4 . . ?
C60A C61A H61B 108.4 . . ?
H61A C61A H61B 107.5 . . ?
C62 C61A C60A 115.40(13) . . ?
C62 C61A H61A 108.4 . . ?
C62 C61A H61B 108.4 . . ?
C59 C60B H60C 109.5 . . ?
C59 C60B H60D 109.5 . . ?
C59 C60B C61B 110.9(10) . . ?
H60C C60B H60D 108.0 . . ?
C61B C60B H60C 109.5 . . ?
C61B C60B H60D 109.5 . . ?
C60B C61B H61C 109.2 . . ?
C60B C61B H61D 109.2 . . ?
C60B C61B C62 112.2(9) . . ?
H61C C61B H61D 107.9 . . ?
C62 C61B H61C 109.2 . . ?
C62 C61B H61D 109.2 . . ?
C61A C62 H62A 108.4 . . ?
C61A C62 H62B 108.4 . . ?
C61A C62 C63 115.62(11) . . ?
C61B C62 H62C 111.0 . . ?
C61B C62 H62D 111.0 . . ?
H62A C62 H62B 107.4 . . ?
H62C C62 H62D 109.0 . . ?
C63 C62 C61B 103.6(4) . . ?
C63 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
C63 C62 H62C 111.0 . . ?
C63 C62 H62D 111.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C62 110.64(10) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C57 C64 C63 125.73(10) . . ?
C57 C64 B2 60.37(7) . . ?
C63 C64 B2 131.72(9) . . ?
C65 C64 C57 105.74(9) . . ?
C65 C64 C63 128.18(11) . . ?
C65 C64 B2 67.15(7) . . ?
C64 C65 C66 126.92(10) . . ?
C64 C65 C72 105.54(9) . . ?
C64 C65 B2 67.53(7) . . ?
C66 C65 B2 128.14(9) . . ?
C72 C65 C66 126.61(10) . . ?
C72 C65 B2 60.30(7) . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C65 C66 C67 113.62(9) . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C66 C67 H67A 108.3 . . ?
C66 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 C66 116.11(10) . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
C67 C68 H68A 108.4 . . ?
C67 C68 H68B 108.4 . . ?
C67 C68 C69 115.62(10) . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
C68 C69 H69A 108.3 . . ?
C68 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 C68 116.10(10) . . ?
C70 C69 H69A 108.3 . . ?
C70 C69 H69B 108.3 . . ?
C69 C70 H70A 108.4 . . ?
C69 C70 H70B 108.4 . . ?
C69 C70 C71 115.67(9) . . ?
H70A C70 H70B 107.4 . . ?
C71 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
C70 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 C70 112.18(9) . . ?
C72 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C56 C72 B2 89.72(8) . . ?
C65 C72 C56 105.98(9) . . ?
C65 C72 C71 118.49(9) . . ?
C65 C72 B2 69.56(7) . . ?
C71 C72 C56 122.61(9) . . ?
C71 C72 B2 137.58(9) . . ?
C1 B1 C21 138.56(9) . . ?
C1 B1 C28 123.95(8) . . ?
C1 B1 C29 124.59(9) . . ?
C1 B1 C36 139.35(9) . . ?
C21 B1 C28 50.17(6) . . ?
C21 B1 C29 82.10(7) . . ?
C28 B1 C29 45.47(6) . . ?
C36 B1 C21 81.78(7) . . ?
C36 B1 C28 82.48(7) . . ?
C36 B1 C29 50.22(6) . . ?
C37 B2 C57 140.93(9) . . ?
C37 B2 C64 124.47(9) . . ?
C37 B2 C65 122.59(9) . . ?
C37 B2 C72 137.30(9) . . ?
C57 B2 C64 49.92(6) . . ?
C57 B2 C65 82.07(7) . . ?
C65 B2 C64 45.32(6) . . ?
C72 B2 C57 81.61(8) . . ?
C72 B2 C64 81.98(7) . . ?
C72 B2 C65 50.14(6) . . ?

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 -177.71(10) . . . . ?
C1 C2 C7 C6 177.97(10) . . . . ?
C1 C2 C7 C8 -2.46(12) . . . . ?
C1 C14 C15 C16 119.41(10) . . . . ?
C2 C1 C13 C8 -1.69(11) . . . . ?
C2 C1 C13 C12 173.37(11) . . . . ?
C2 C1 C14 C15 61.91(12) . . . . ?
C2 C1 B1 C21 -23.98(17) . . . . ?
C2 C1 B1 C28 42.18(13) . . . . ?
C2 C1 B1 C29 97.94(11) . . . . ?
C2 C1 B1 C36 164.99(12) . . . . ?
C2 C3 C4 C5 0.77(16) . . . . ?
C2 C7 C8 C9 -175.91(11) . . . . ?
C2 C7 C8 C13 1.30(12) . . . . ?
C3 C2 C7 C6 0.31(16) . . . . ?
C3 C2 C7 C8 179.88(9) . . . . ?
C3 C4 C5 C6 -0.71(17) . . . . ?
C4 C5 C6 C7 0.44(17) . . . . ?
C5 C6 C7 C2 -0.25(16) . . . . ?
C5 C6 C7 C8 -179.71(11) . . . . ?
C6 C7 C8 C9 3.6(2) . . . . ?
C6 C7 C8 C13 -179.18(11) . . . . ?
C7 C2 C3 C4 -0.56(16) . . . . ?
C7 C8 C9 C10 175.73(11) . . . . ?
C7 C8 C13 C1 0.36(12) . . . . ?
C7 C8 C13 C12 -175.25(10) . . . . ?
C8 C9 C10 C11 -0.33(17) . . . . ?
C9 C8 C13 C1 177.88(10) . . . . ?
C9 C8 C13 C12 2.28(16) . . . . ?
C9 C10 C11 C12 0.75(18) . . . . ?
C10 C11 C12 C13 0.36(18) . . . . ?
C11 C12 C13 C1 -176.56(11) . . . . ?
C11 C12 C13 C8 -1.84(16) . . . . ?
C13 C1 C2 C3 179.83(11) . . . . ?
C13 C1 C2 C7 2.50(11) . . . . ?
C13 C1 C14 C15 171.73(9) . . . . ?
C13 C1 B1 C21 -135.14(13) . . . . ?
C13 C1 B1 C28 -68.98(13) . . . . ?
C13 C1 B1 C29 -13.22(14) . . . . ?
C13 C1 B1 C36 53.83(17) . . . . ?
C13 C8 C9 C10 -1.18(17) . . . . ?
C14 C1 C2 C3 -67.09(14) . . . . ?
C14 C1 C2 C7 115.58(10) . . . . ?
C14 C1 C13 C8 -120.55(10) . . . . ?
C14 C1 C13 C12 54.51(14) . . . . ?
C14 C1 B1 C21 104.07(14) . . . . ?
C14 C1 B1 C28 170.23(9) . . . . ?
C14 C1 B1 C29 -134.01(10) . . . . ?
C14 C1 B1 C36 -66.96(16) . . . . ?
C14 C15 C16 C17 -63.27(13) . . . . ?
C15 C16 C17 C18 -66.47(12) . . . . ?
C16 C17 C18 C19 160.28(9) . . . . ?
C17 C18 C19 C20 -79.34(13) . . . . ?
C18 C19 C20 C21 -40.54(14) . . . . ?
C18 C19 C20 C36 64.89(14) . . . . ?
C19 C20 C21 C22 -51.96(14) . . . . ?
C19 C20 C21 C28 168.53(9) . . . . ?
C19 C20 C21 B1 100.10(10) . . . . ?
C19 C20 C36 C29 -166.54(9) . . . . ?
C19 C20 C36 C35 50.64(14) . . . . ?
C19 C20 C36 B1 -97.70(10) . . . . ?
C20 C21 C22 C23 -53.43(13) . . . . ?
C20 C21 C28 C27 158.93(10) . . . . ?
C20 C21 C28 C29 -31.67(11) . . . . ?
C20 C21 C28 B1 -83.58(8) . . . . ?
C20 C21 B1 C1 -154.06(13) . . . . ?
C20 C21 B1 C28 107.08(8) . . . . ?
C20 C21 B1 C29 70.80(7) . . . . ?
C20 C21 B1 C36 20.05(7) . . . . ?
C20 C36 B1 C1 153.93(13) . . . . ?
C20 C36 B1 C21 -20.08(7) . . . . ?
C20 C36 B1 C28 -70.76(7) . . . . ?
C20 C36 B1 C29 -106.62(8) . . . . ?
C21 C20 C36 C29 -47.15(9) . . . . ?
C21 C20 C36 C35 170.03(10) . . . . ?
C21 C20 C36 B1 21.69(8) . . . . ?
C21 C22 C23 C24 -51.34(13) . . . . ?
C21 C28 C29 C30 -174.75(11) . . . . ?
C21 C28 C29 C36 -0.69(11) . . . . ?
C21 C28 C29 B1 -47.92(8) . . . . ?
C21 C28 B1 C1 -127.97(11) . . . . ?
C21 C28 B1 C29 124.71(9) . . . . ?
C21 C28 B1 C36 85.55(8) . . . . ?
C22 C21 C28 C27 17.30(15) . . . . ?
C22 C21 C28 C29 -173.30(9) . . . . ?
C22 C21 C28 B1 134.79(11) . . . . ?
C22 C21 B1 C1 -10.6(2) . . . . ?
C22 C21 B1 C28 -109.44(14) . . . . ?
C22 C21 B1 C29 -145.71(13) . . . . ?
C22 C21 B1 C36 163.53(13) . . . . ?
C22 C23 C24 C25 -58.99(13) . . . . ?
C23 C24 C25 C26 105.60(12) . . . . ?
C24 C25 C26 C27 -65.68(13) . . . . ?
C25 C26 C27 C28 67.80(13) . . . . ?
C26 C27 C28 C21 -91.86(13) . . . . ?
C26 C27 C28 C29 100.96(13) . . . . ?
C26 C27 C28 B1 -170.37(10) . . . . ?
C27 C28 C29 C30 -5.40(18) . . . . ?
C27 C28 C29 C36 168.65(10) . . . . ?
C27 C28 C29 B1 121.43(12) . . . . ?
C27 C28 B1 C1 -12.76(16) . . . . ?
C27 C28 B1 C21 115.21(12) . . . . ?
C27 C28 B1 C29 -120.08(13) . . . . ?
C27 C28 B1 C36 -159.24(11) . . . . ?
C28 C21 C22 C23 81.51(12) . . . . ?
C28 C21 B1 C1 98.86(14) . . . . ?
C28 C21 B1 C29 -36.27(6) . . . . ?
C28 C21 B1 C36 -87.03(7) . . . . ?
C28 C29 C30 C31 -90.54(14) . . . . ?
C28 C29 C36 C20 32.87(11) . . . . ?
C28 C29 C36 C35 177.10(9) . . . . ?
C28 C29 C36 B1 -51.27(9) . . . . ?
C28 C29 B1 C1 -105.85(11) . . . . ?
C28 C29 B1 C21 39.59(7) . . . . ?
C28 C29 B1 C36 125.45(9) . . . . ?
C29 C28 B1 C1 107.32(11) . . . . ?
C29 C28 B1 C21 -124.71(9) . . . . ?
C29 C28 B1 C36 -39.16(7) . . . . ?
C29 C30 C31 C32 -46.53(14) . . . . ?
C29 C36 B1 C1 -99.45(15) . . . . ?
C29 C36 B1 C21 86.53(7) . . . . ?
C29 C36 B1 C28 35.86(7) . . . . ?
C30 C29 C36 C20 -152.90(10) . . . . ?
C30 C29 C36 C35 -8.67(16) . . . . ?
C30 C29 C36 B1 122.96(12) . . . . ?
C30 C29 B1 C1 15.71(17) . . . . ?
C30 C29 B1 C21 161.15(12) . . . . ?
C30 C29 B1 C28 121.56(14) . . . . ?
C30 C29 B1 C36 -112.99(13) . . . . ?
C30 C31 C32 C33 -57.18(15) . . . . ?
C31 C32 C33 C34 103.25(14) . . . . ?
C32 C33 C34 C35 -72.62(15) . . . . ?
C33 C34 C35 C36 76.56(14) . . . . ?
C34 C35 C36 C20 61.47(14) . . . . ?
C34 C35 C36 C29 -76.37(13) . . . . ?
C34 C35 C36 B1 -167.03(12) . . . . ?
C35 C36 B1 C1 12.9(2) . . . . ?
C35 C36 B1 C21 -161.15(13) . . . . ?
C35 C36 B1 C28 148.17(13) . . . . ?
C35 C36 B1 C29 112.31(14) . . . . ?
C36 C20 C21 C22 -173.66(10) . . . . ?
C36 C20 C21 C28 46.83(9) . . . . ?
C36 C20 C21 B1 -21.60(8) . . . . ?
C36 C29 C30 C31 96.53(13) . . . . ?
C36 C29 B1 C1 128.69(12) . . . . ?
C36 C29 B1 C21 -85.86(8) . . . . ?
C36 C29 B1 C28 -125.45(9) . . . . ?
C37 C38 C39 C40 175.70(11) . . . . ?
C37 C38 C43 C42 -176.57(10) . . . . ?
C37 C38 C43 C44 -0.51(12) . . . . ?
C37 C50 C51 C52 -113.00(11) . . . . ?
C38 C37 C49 C44 -4.34(11) . . . . ?
C38 C37 C49 C48 178.15(11) . . . . ?
C38 C37 C50 C51 -175.17(10) . . . . ?
C38 C37 B2 C57 -54.65(18) . . . . ?
C38 C37 B2 C64 12.19(14) . . . . ?
C38 C37 B2 C65 67.20(13) . . . . ?
C38 C37 B2 C72 131.81(13) . . . . ?
C38 C39 C40 C41 -0.46(18) . . . . ?
C38 C43 C44 C45 178.52(11) . . . . ?
C38 C43 C44 C49 -2.37(12) . . . . ?
C39 C38 C43 C42 -0.80(16) . . . . ?
C39 C38 C43 C44 175.26(10) . . . . ?
C39 C40 C41 C42 0.18(18) . . . . ?
C40 C41 C42 C43 -0.19(18) . . . . ?
C41 C42 C43 C38 0.51(17) . . . . ?
C41 C42 C43 C44 -174.58(11) . . . . ?
C42 C43 C44 C45 -5.9(2) . . . . ?
C42 C43 C44 C49 173.21(11) . . . . ?
C43 C38 C39 C40 0.76(16) . . . . ?
C43 C44 C45 C46 177.61(11) . . . . ?
C43 C44 C49 C37 4.34(12) . . . . ?
C43 C44 C49 C48 -177.86(9) . . . . ?
C44 C45 C46 C47 0.17(17) . . . . ?
C45 C44 C49 C37 -176.47(10) . . . . ?
C45 C44 C49 C48 1.34(16) . . . . ?
C45 C46 C47 C48 1.11(17) . . . . ?
C46 C47 C48 C49 -1.17(16) . . . . ?
C47 C48 C49 C37 177.29(10) . . . . ?
C47 C48 C49 C44 -0.04(16) . . . . ?
C49 C37 C38 C39 -172.42(11) . . . . ?
C49 C37 C38 C43 2.86(11) . . . . ?
C49 C37 C50 C51 -65.89(13) . . . . ?
C49 C37 B2 C57 -164.68(13) . . . . ?
C49 C37 B2 C64 -97.85(11) . . . . ?
C49 C37 B2 C65 -42.83(13) . . . . ?
C49 C37 B2 C72 21.77(17) . . . . ?
C49 C44 C45 C46 -1.40(16) . . . . ?
C50 C37 C38 C39 -54.85(14) . . . . ?
C50 C37 C38 C43 120.42(10) . . . . ?
C50 C37 C49 C44 -117.09(10) . . . . ?
C50 C37 C49 C48 65.40(14) . . . . ?
C50 C37 B2 C57 67.46(18) . . . . ?
C50 C37 B2 C64 134.29(10) . . . . ?
C50 C37 B2 C65 -170.69(9) . . . . ?
C50 C37 B2 C72 -106.09(14) . . . . ?
C50 C51 C52 C53 64.00(13) . . . . ?
C51 C52 C53 C54 66.26(13) . . . . ?
C52 C53 C54 C55 -162.33(10) . . . . ?
C53 C54 C55 C56 76.96(13) . . . . ?
C54 C55 C56 C57 -63.10(14) . . . . ?
C54 C55 C56 C72 41.98(14) . . . . ?
C55 C56 C57 C58 -51.95(14) . . . . ?
C55 C56 C57 C64 165.34(9) . . . . ?
C55 C56 C57 B2 96.61(10) . . . . ?
C55 C56 C72 C65 -167.22(9) . . . . ?
C55 C56 C72 C71 52.24(13) . . . . ?
C55 C56 C72 B2 -98.60(10) . . . . ?
C56 C57 C58 C59 -62.25(15) . . . . ?
C56 C57 C64 C63 154.25(11) . . . . ?
C56 C57 C64 C65 -32.11(11) . . . . ?
C56 C57 C64 B2 -83.47(9) . . . . ?
C56 C57 B2 C37 -155.04(14) . . . . ?
C56 C57 B2 C64 107.09(8) . . . . ?
C56 C57 B2 C65 71.23(7) . . . . ?
C56 C57 B2 C72 20.54(7) . . . . ?
C56 C72 B2 C37 155.35(13) . . . . ?
C56 C72 B2 C57 -20.55(7) . . . . ?
C56 C72 B2 C64 -71.02(7) . . . . ?
C56 C72 B2 C65 -107.19(8) . . . . ?
C57 C56 C72 C65 -46.32(9) . . . . ?
C57 C56 C72 C71 173.13(10) . . . . ?
C57 C56 C72 B2 22.29(8) . . . . ?
C57 C58 C59 C60A -78.22(15) . . . . ?
C57 C58 C59 C60B -35.5(7) . . . . ?
C57 C64 C65 C66 -169.14(10) . . . . ?
C57 C64 C65 C72 0.35(11) . . . . ?
C57 C64 C65 B2 -47.46(8) . . . . ?
C57 C64 B2 C37 -130.78(12) . . . . ?
C57 C64 B2 C65 125.33(10) . . . . ?
C57 C64 B2 C72 85.76(8) . . . . ?
C58 C57 C64 C63 10.68(17) . . . . ?
C58 C57 C64 C65 -175.68(10) . . . . ?
C58 C57 C64 B2 132.96(11) . . . . ?
C58 C57 B2 C37 -15.1(2) . . . . ?
C58 C57 B2 C64 -112.96(15) . . . . ?
C58 C57 B2 C65 -148.81(14) . . . . ?
C58 C57 B2 C72 160.50(14) . . . . ?
C58 C59 C60A C61A 74.01(16) . . . . ?
C58 C59 C60B C61B -71.5(9) . . . . ?
C59 C60A C61A C62 -102.30(16) . . . . ?
C59 C60B C61B C62 117.0(9) . . . . ?
C60A C61A C62 C63 56.89(16) . . . . ?
C61A C62 C63 C64 45.74(15) . . . . ?
C60B C61B C62 C63 -79.0(8) . . . . ?
C61B C62 C63 C64 82.4(5) . . . . ?
C62 C63 C64 C57 -97.00(13) . . . . ?
C62 C63 C64 C65 90.79(15) . . . . ?
C62 C63 C64 B2 -176.96(11) . . . . ?
C63 C64 C65 C66 4.29(18) . . . . ?
C63 C64 C65 C72 173.78(11) . . . . ?
C63 C64 C65 B2 125.97(13) . . . . ?
C63 C64 B2 C37 -17.64(18) . . . . ?
C63 C64 B2 C57 113.14(14) . . . . ?
C63 C64 B2 C65 -121.53(15) . . . . ?
C63 C64 B2 C72 -161.10(12) . . . . ?
C64 C57 C58 C59 75.34(14) . . . . ?
C64 C57 B2 C37 97.87(15) . . . . ?
C64 C57 B2 C65 -35.86(7) . . . . ?
C64 C57 B2 C72 -86.55(7) . . . . ?
C64 C65 C66 C67 -101.30(13) . . . . ?
C64 C65 C72 C56 31.55(11) . . . . ?
C64 C65 C72 C71 174.03(9) . . . . ?
C64 C65 C72 B2 -52.01(9) . . . . ?
C64 C65 B2 C37 -108.21(11) . . . . ?
C64 C65 B2 C57 39.07(7) . . . . ?
C64 C65 B2 C72 124.74(9) . . . . ?
C65 C64 B2 C37 103.89(11) . . . . ?
C65 C64 B2 C57 -125.33(10) . . . . ?
C65 C64 B2 C72 -39.57(7) . . . . ?
C65 C66 C67 C68 -69.09(13) . . . . ?
C65 C72 B2 C37 -97.46(14) . . . . ?
C65 C72 B2 C57 86.64(8) . . . . ?
C65 C72 B2 C64 36.17(7) . . . . ?
C66 C65 C72 C56 -158.92(10) . . . . ?
C66 C65 C72 C71 -16.44(15) . . . . ?
C66 C65 C72 B2 117.52(11) . . . . ?
C66 C65 B2 C37 11.90(16) . . . . ?
C66 C65 B2 C57 159.19(11) . . . . ?
C66 C65 B2 C64 120.11(13) . . . . ?
C66 C65 B2 C72 -115.15(13) . . . . ?
C66 C67 C68 C69 66.17(13) . . . . ?
C67 C68 C69 C70 -104.91(12) . . . . ?
C68 C69 C70 C71 59.29(13) . . . . ?
C69 C70 C71 C72 50.35(13) . . . . ?
C70 C71 C72 C56 55.04(13) . . . . ?
C70 C71 C72 C65 -80.92(12) . . . . ?
C70 C71 C72 B2 -171.20(11) . . . . ?
C71 C72 B2 C37 12.8(2) . . . . ?
C71 C72 B2 C57 -163.07(13) . . . . ?
C71 C72 B2 C64 146.45(13) . . . . ?
C71 C72 B2 C65 110.29(14) . . . . ?
C72 C56 C57 C58 -170.79(10) . . . . ?
C72 C56 C57 C64 46.50(10) . . . . ?
C72 C56 C57 B2 -22.23(8) . . . . ?
C72 C65 C66 C67 91.35(13) . . . . ?
C72 C65 B2 C37 127.05(11) . . . . ?
C72 C65 B2 C57 -85.67(8) . . . . ?
C72 C65 B2 C64 -124.74(9) . . . . ?
B1 C1 C2 C3 60.72(14) . . . . ?
B1 C1 C2 C7 -116.61(10) . . . . ?
B1 C1 C13 C8 114.58(10) . . . . ?
B1 C1 C13 C12 -70.36(14) . . . . ?
B1 C1 C14 C15 -63.66(12) . . . . ?
B1 C21 C22 C23 171.43(11) . . . . ?
B1 C21 C28 C27 -117.49(11) . . . . ?
B1 C21 C28 C29 51.92(8) . . . . ?
B1 C28 C29 C30 -126.83(12) . . . . ?
B1 C28 C29 C36 47.22(8) . . . . ?
B1 C29 C30 C31 176.63(10) . . . . ?
B1 C29 C36 C20 84.14(8) . . . . ?
B1 C29 C36 C35 -131.63(11) . . . . ?
B2 C37 C38 C39 72.74(14) . . . . ?
B2 C37 C38 C43 -111.98(10) . . . . ?
B2 C37 C49 C44 113.11(10) . . . . ?
B2 C37 C49 C48 -64.40(14) . . . . ?
B2 C37 C50 C51 59.81(13) . . . . ?
B2 C57 C58 C59 167.18(12) . . . . ?
B2 C57 C64 C63 -122.28(12) . . . . ?
B2 C57 C64 C65 51.36(9) . . . . ?
B2 C64 C65 C66 -121.68(12) . . . . ?
B2 C64 C65 C72 47.81(8) . . . . ?
B2 C65 C66 C67 169.72(10) . . . . ?
B2 C65 C72 C56 83.57(8) . . . . ?
B2 C65 C72 C71 -133.95(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.913
