# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_CB-Mes
_database_code_depnum_ccdc_archive 'CCDC 2504657'
loop_
_audit_author_name
_audit_author_address
'Alexandra Friedrich'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-02-23 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;

loop_
_audit_author_email
johannes.krebs@uni-wuerzburg.de
yufeng.zhang@uni-wuerzburg.de
alexandra.friedrich1@uni-wuerzburg.de
todd.marder@uni-wuerzburg.de

_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_creation_date             2026-02-03
_shelx_SHELXL_version_number     2025/1
_chemical_formula_moiety         'C73 H79 B3, 3(C4 H8 O)'
_chemical_formula_sum            'C85 H103 B3 O3'
_chemical_formula_weight         1205.10
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'


_cell_length_a                   19.6219(2)
_cell_length_b                   16.0897(2)
_cell_length_c                   23.0540(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9530(10)
_cell_angle_gamma                90
_cell_volume                     7274.16(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36385
_cell_measurement_theta_min      3.5390
_cell_measurement_theta_max      75.0360

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.930
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -2 0.2720
2 -1 0 0.0608
0 0 1 0.4937
0 0 -1 0.4343
1 -1 0 0.0583
-2 -1 0 0.0263
2 1 0 0.0759
-1 1 0 0.0714

_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.953
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -88.00 -60.00   0.50    0.50    --  -76.34 -15.00 150.00   56
  2  ω   -123.00 -98.00   0.50    0.50    --  -79.50-116.00 109.90   50
  3  ω   -106.00 -76.00   0.50    0.50    --  -76.34 -15.00 -60.00   60
  4  ω   -123.00 -98.00   0.50    0.50    --  -76.34 -15.00-120.00   50
  5  ω    -89.00 -59.00   0.50    0.50    --  -76.34 -15.00-120.00   60
  6  ω    -80.00 -42.00   0.50    0.50    --  -79.50  88.00  60.19   76
  7  ω    -75.00 -37.00   0.50    0.50    --  -76.34 112.00  90.00   76
  8  ω    -46.00 -17.00   0.50    0.50    --  -61.65 125.00 -30.00   58
  9  ω    -61.00 -34.00   0.50    0.50    --  -76.34 112.00-180.00   54
 10  ω     82.00 107.00   0.50    0.50    --   59.88  15.00-180.00   50
 11  ω     94.00 127.00   0.50    0.50    --   80.28  15.00-180.00   66
 12  ω     43.00  69.00   0.50    0.50    --   59.88  15.00-180.00   52
 13  ω     86.00 111.00   0.50    0.50    --   80.28  15.00-150.00   50
 14  ω     79.00 109.00   0.50    0.50    --   80.28  15.00-120.00   60
 15  ω     56.00  91.00   0.50    0.50    --   80.28  15.00 -60.00   70
 16  ω     94.00 120.00   0.50    0.50    --   80.28  15.00 -60.00   52
 17  ω     96.00 122.00   0.50    0.50    --   80.28  15.00 -30.00   52
 18  ω     58.00 125.00   0.50    0.50    --   80.28  15.00 150.00  134
 19  ω     41.00 102.00   0.50    0.50    --   83.50-130.00  48.29  122
 20  ω     44.00  90.00   0.50    0.50    --   80.28-112.00  90.00   92
 21  ω     29.00  68.00   0.50    0.50    --   73.44-125.00  90.00   78
 22  ω     48.00  97.00   0.50    0.50    --   83.50-116.00   1.33   98
 23  ω     37.00  62.00   0.50    0.50    --   80.28-112.00 -30.00   50
 24  ω     50.00  92.00   0.50    0.50    --   83.50-107.00  56.77   84
 25  ω     41.00  66.00   0.50    0.50    --   80.28 -95.00  60.00   50
 26  ω     44.00  73.00   0.50    0.50    --   80.28 -95.00 150.00   58
 27  ω     42.00  68.00   0.50    0.50    --   80.28 -95.00  30.00   52
 28  ω     52.00  77.00   0.50    0.50    --   80.28 -95.00  90.00   50
 29  ω     43.00 101.00   0.50    0.50    --   83.50-128.00 -37.77  116
 30  ω     46.00  71.00   0.50    0.50    --   83.50 -77.00-176.61   50
 31  ω     37.00  62.00   0.50    0.50    --   80.28-112.00-180.00   50
 32  ω     44.00  70.00   0.50    0.50    --   82.00-108.00-110.79   52
 33  ω     58.00  84.00   0.50    0.50    --   80.28 -95.00 -60.00   52
 34  ω     40.00  66.00   0.50    0.50    --   80.28 -95.00 120.00   52
 35  ω    -67.00 -42.00   0.50    0.05    --  -61.68  96.00-115.00   50
 36  ω     19.00  44.00   0.50    0.05    --   59.93 -95.00-120.00   50
 37  ω    -53.00 -27.00   0.50    0.05    --  -61.68 125.00  60.00   52
 38  ω    -71.00 -27.00   0.50    0.05    --  -61.68 125.00 -90.00   88
 39  ω    -81.00 -54.00   0.50    0.05    --  -61.68 125.00  60.00   54
 40  ω   -122.00 -57.00   0.50    0.05    --  -76.36 -15.00 120.00  130
 41  ω   -121.00 -92.00   0.50    0.05    --  -76.36 -15.00-150.00   58
 42  ω    -84.00 -58.00   0.50    0.05    --  -76.36 -15.00-150.00   52
 43  ω    -97.00 -46.00   0.50    0.05    --  -79.50 114.00-139.74  102
 44  ω    -68.00 -42.00   0.50    0.05    --  -79.50 108.00 -68.73   52
 45  ω    -60.00 -35.00   0.50    0.05    --  -79.50 128.00 -10.36   50
 46  ω    -96.00 -70.00   0.50    0.05    --  -79.50 114.00 -14.20   52
 47  ω    -65.00 -39.00   0.50    0.05    --  -79.50 106.00  83.95   52
 48  ω    -98.00 -73.00   0.50    0.05    --  -79.50 118.00  88.68   50
 49  ω    -61.00 -36.00   0.50    0.05    --  -79.50 132.00 -30.03   50
 50  ω    -97.00 -68.00   0.50    0.05    --  -79.50 114.00-171.00   58
 51  ω    -97.00 -72.00   0.50    0.05    --  -79.50 114.00  14.87   50
 52  ω   -124.00 -99.00   0.50    0.05    --  -79.50-120.00 -73.85   50
 53  ω    -97.00 -72.00   0.50    0.05    --  -79.50 114.00-112.60   50
 54  ω    -63.00 -37.00   0.50    0.05    --  -79.50 120.00 116.06   52
 55  ω    -98.00 -72.00   0.50    0.05    --  -79.50 118.00 -48.28   52
 56  ω    -97.00 -72.00   0.50    0.05    --  -79.50 116.00  36.97   50
 57  ω   -103.00 -77.00   0.50    0.05    --  -79.50 132.00 -30.03   52
 58  ω    -60.00 -34.00   0.50    0.05    --  -79.50 128.00 -19.93   52
 59  ω    -61.00 -36.00   0.50    0.05    --  -79.50 115.00 -23.19   50
 60  ω     97.00 124.00   0.50    0.05    --   80.27  15.00 120.00   54
 61  ω     62.00  88.00   0.50    0.05    --   80.27  15.00 120.00   52
 62  ω     89.00 128.00   0.50    0.05    --   80.27  15.00   0.00   78
 63  ω     78.00 105.00   0.50    0.05    --   80.27  15.00 -90.00   54
 64  ω     45.00  71.00   0.50    0.05    --   80.27 -95.00  60.00   52
 65  ω     40.00  65.00   0.50    0.05    --   80.27 -95.00   0.00   50
 66  ω     40.00  65.00   0.50    0.05    --   80.27 -95.00-150.00   50
 67  ω     68.00 117.00   0.50    0.05    --   80.27  15.00  60.00   98
 68  ω     37.00  62.00   0.50    0.05    --   80.27-112.00   0.00   50
 69  ω     56.00  82.00   0.50    0.05    --   83.50-102.00-178.38   52
 70  ω     46.00  76.00   0.50    0.05    --   83.50-108.00  89.25   60
 71  ω     63.00  88.00   0.50    0.05    --   83.50-119.00-169.26   50
 72  ω     43.00  98.00   0.50    0.05    --   83.50-119.00-122.08  110
 73  ω     41.00  92.00   0.50    0.05    --   83.50-102.00 113.48  102
 74  ω     42.00  68.00   0.50    0.05    --   83.50-126.00 -90.91   52
 75  ω     49.00  74.00   0.50    0.05    --   83.50 -93.00-127.87   50
 76  ω    101.00 126.00   0.50    0.05    --   83.50 118.00 123.87   50
 77  ω     45.00 106.00   0.50    0.05    --   83.50-136.00 -58.52  122
 78  ω     71.00  97.00   0.50    0.05    --   83.50-114.00 -18.99   52
 79  ω     80.00 106.00   0.50    0.05    --   83.50-137.00 130.38   52
 80  ω     66.00  91.00   0.50    0.05    --   83.50 -99.00  99.05   50
 81  ω     44.00  69.00   0.50    0.05    --   83.50-114.00 -18.99   50
 82  ω     44.00  69.00   0.50    0.05    --   83.50 -93.00 -47.06   50
 83  ω     71.00 100.00   0.50    0.05    --   83.50-123.00-173.76   58
 84  ω     39.00  76.00   0.50    0.05    --   83.50-137.00 130.38   74
 85  ω     41.00  67.00   0.50    0.05    --   83.50-123.00-173.76   52
 86  ω     42.00  92.00   0.50    0.05    --   83.50-100.00-166.43  100
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0266068000
_diffrn_orient_matrix_UB_12      -0.0117626000
_diffrn_orient_matrix_UB_13      -0.0615512000
_diffrn_orient_matrix_UB_21      -0.0527130000
_diffrn_orient_matrix_UB_22      -0.0696030000
_diffrn_orient_matrix_UB_23      -0.0114546000
_diffrn_orient_matrix_UB_31      -0.0518192000
_diffrn_orient_matrix_UB_32      0.0646782000
_diffrn_orient_matrix_UB_33      -0.0234847000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            83191
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.553
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             13536
_reflns_number_gt                12158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.827
_reflns_Friedel_fraction_full    0.862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2025/1 (Sheldrick, 2025)'

_refine_special_details          
;
 One of the three B(Mes)2 units of the main molecule was disordered and 
 refined with two parts (with ca. 68 and 32 percent occupancies for residues
 21 and 2, respectively). 
 The distances between disordered atoms [(B2_2 C2_2)(B2_21 C2_21)],
 [(B2_2 C1_2)(B2_2 C3_2)(B2_21 C1_21)(B2_21 C3_21)], 
 [(C33_2 C38_2)(C33_21 C38_21)] were pairwise restrained during refinement 
 (SADI keyword).
 The displacement parameters of overlapping atoms B2_2 and B2_21, C38_2 and
 C38_21, C39_2 and C39_21, C40_2 and C40_21, were each constrained to the 
 same values with EADP keyword. 
 The geometry of the benzene ring of the mesityl moiety with the minor
 occupancy was constrained to an idealized one.
 The displacement parameters of atoms C1_2 > C9_2 of the mesityl moiety with
 the minor occupancy were restrained with RIGU keyword in ShelXL input
 ('enhanced rigid bond' restraint). 
 The Uij displacement parameters of atoms C1_2 > C6_2, C32_2 > C37_2 of the
 mesityl moiety with the minor occupancy were restrained with similarity
 restraint SIMU. 
 All the THF solvent molecules in the cavities of the crystal structure were
 disordered and each refined with two parts (residues 3 - 8).
 DFIX restraints with standard parameters were applied to the 1,2 and 1,3
 distances of all atoms in the class THF.
 The displacement parameters of all atoms of the disordered THF molescules
 (residues 3 - 8) were refined isotropic and constrained to the sames values
 each with EADP keyword.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1763P)²+1.2634P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.00074(15)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4679 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         13536
_refine_ls_number_parameters     916
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.058
_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_
_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
B1_1 B 0.1585(2) 0.1831(3) 0.6327(2) 0.0519(9) Uani 1 1 d . . . . .
C2_1 C 0.33391(17) 0.3450(2) 0.60068(15) 0.0424(7) Uani 1 1 d . . . . .
C3_1 C 0.2991(2) 0.3035(3) 0.55559(16) 0.0506(8) Uani 1 1 d . . . . .
H3_1 H 0.312970 0.311014 0.516864 0.061 Uiso 1 1 calc R U . . .
C1_1 C 0.39584(17) 0.3989(2) 0.59042(14) 0.0416(7) Uani 1 1 d . . . . .
H1_1 H 0.398045 0.441833 0.621825 0.050 Uiso 1 1 calc R U . . .
B3_1 B 0.3518(2) 0.5709(3) 0.36506(18) 0.0493(9) Uani 1 1 d . . . . .
C4_1 C 0.2450(2) 0.2518(3) 0.56612(17) 0.0522(8) Uani 1 1 d . . . . .
H4_1 H 0.222962 0.223561 0.534505 0.063 Uiso 1 1 calc R U . . .
C5_1 C 0.22140(19) 0.2395(2) 0.62263(17) 0.0491(8) Uani 1 1 d . . . . .
C6_1 C 0.2567(2) 0.2829(2) 0.66749(16) 0.0494(8) Uani 1 1 d . . . . .
H6_1 H 0.241900 0.277328 0.706122 0.059 Uiso 1 1 calc R U . . .
C7_1 C 0.31218(19) 0.3336(2) 0.65713(15) 0.0466(7) Uani 1 1 d . . . . .
H7_1 H 0.335502 0.360596 0.688613 0.056 Uiso 1 1 calc R U . . .
C8_1 C 0.1408(2) 0.1168(3) 0.58383(19) 0.0543(9) Uani 1 1 d . . . . .
C9_1 C 0.1875(2) 0.0534(3) 0.5709(2) 0.0616(10) Uani 1 1 d . . . . .
C10_1 C 0.1722(3) -0.0014(3) 0.5249(3) 0.0661(11) Uani 1 1 d . . . . .
H10_1 H 0.204502 -0.042999 0.515748 0.079 Uiso 1 1 calc R U . . .
C11_1 C 0.1118(3) 0.0032(3) 0.4924(2) 0.0642(11) Uani 1 1 d . . . . .
C12_1 C 0.0666(2) 0.0661(3) 0.50483(18) 0.0582(9) Uani 1 1 d . . . . .
H12_1 H 0.025182 0.070654 0.482424 0.070 Uiso 1 1 calc R U . . .
C13_1 C 0.0801(2) 0.1234(3) 0.54964(18) 0.0542(8) Uani 1 1 d . . . . .
C14_1 C 0.2540(3) 0.0418(4) 0.6043(3) 0.0811(15) Uani 1 1 d . . . . .
H14A_1 H 0.271949 -0.013857 0.596679 0.122 Uiso 1 1 calc R U . . .
H14B_1 H 0.246532 0.047832 0.645917 0.122 Uiso 1 1 calc R U . . .
H14C_1 H 0.286711 0.083701 0.592093 0.122 Uiso 1 1 calc R U . . .
C15_1 C 0.0959(3) -0.0607(4) 0.4464(3) 0.0798(14) Uani 1 1 d . . . . .
H15A_1 H 0.069590 -0.034740 0.414315 0.120 Uiso 1 1 calc R U . . .
H15B_1 H 0.069191 -0.105781 0.462886 0.120 Uiso 1 1 calc R U . . .
H15C_1 H 0.138515 -0.083102 0.431869 0.120 Uiso 1 1 calc R U . . .
C16_1 C 0.0310(2) 0.1952(3) 0.55663(19) 0.0615(10) Uani 1 1 d . . . . .
H16A_1 H -0.015337 0.177127 0.545574 0.092 Uiso 1 1 calc R U . . .
H16B_1 H 0.044205 0.241333 0.531634 0.092 Uiso 1 1 calc R U . . .
H16C_1 H 0.032423 0.213534 0.597184 0.092 Uiso 1 1 calc R U . . .
C17_1 C 0.1146(2) 0.1945(3) 0.68879(17) 0.0520(8) Uani 1 1 d . . . . .
C18_1 C 0.0876(2) 0.2732(3) 0.70274(17) 0.0536(9) Uani 1 1 d . . . . .
C19_1 C 0.0482(2) 0.2824(3) 0.75177(18) 0.0573(9) Uani 1 1 d . . . . .
H19_1 H 0.029654 0.335368 0.760392 0.069 Uiso 1 1 calc R U . . .
C20_1 C 0.0355(2) 0.2151(3) 0.78836(17) 0.0632(11) Uani 1 1 d . . . . .
C21_1 C 0.0634(2) 0.1388(3) 0.77459(18) 0.0633(12) Uani 1 1 d . . . . .
H21_1 H 0.055836 0.092946 0.799517 0.076 Uiso 1 1 calc R U . . .
C22_1 C 0.1018(2) 0.1266(3) 0.72590(18) 0.0559(9) Uani 1 1 d . . . . .
C23_1 C 0.0965(2) 0.3493(3) 0.6656(2) 0.0622(10) Uani 1 1 d . . . . .
H23A_1 H 0.055824 0.384447 0.667535 0.093 Uiso 1 1 calc R U . . .
H23B_1 H 0.102862 0.332402 0.625328 0.093 Uiso 1 1 calc R U . . .
H23C_1 H 0.136518 0.380574 0.679865 0.093 Uiso 1 1 calc R U . . .
C24_1 C -0.0081(3) 0.2250(4) 0.8396(2) 0.0775(15) Uani 1 1 d . . . . .
H24A_1 H 0.011000 0.192305 0.872139 0.116 Uiso 1 1 calc R U . . .
H24B_1 H -0.054375 0.205528 0.829734 0.116 Uiso 1 1 calc R U . . .
H24C_1 H -0.009637 0.283789 0.850708 0.116 Uiso 1 1 calc R U . . .
C25_1 C 0.1294(3) 0.0410(3) 0.7145(2) 0.0673(11) Uani 1 1 d . . . . .
H25A_1 H 0.109824 0.001254 0.741477 0.101 Uiso 1 1 calc R U . . .
H25B_1 H 0.179180 0.041412 0.719981 0.101 Uiso 1 1 calc R U . . .
H25C_1 H 0.117287 0.024534 0.674504 0.101 Uiso 1 1 calc R U . . .
C26_1 C 0.46223(18) 0.3495(2) 0.59473(14) 0.0431(7) Uani 1 1 d . . . . .
C27_1 C 0.4652(2) 0.2642(3) 0.58898(18) 0.0531(8) Uani 1 1 d . . . . .
H27_1 H 0.424192 0.233078 0.585481 0.064 Uiso 1 1 calc R U . . .
C28_1 C 0.5280(2) 0.2232(2) 0.58824(19) 0.0535(8) Uani 1 1 d . . . . .
H28_1 H 0.528702 0.164887 0.581871 0.064 Uiso 1 1 calc R U . . .
C29_1 C 0.5888(2) 0.2651(2) 0.59650(17) 0.0512(8) Uani 1 1 d . . . . .
C30_1 C 0.58492(19) 0.3519(2) 0.60508(17) 0.0497(8) Uani 1 1 d . . . . .
H30_1 H 0.625675 0.382453 0.612712 0.060 Uiso 1 1 calc R U . . .
C31_1 C 0.52353(18) 0.3932(2) 0.60263(15) 0.0451(7) Uani 1 1 d . . . . .
H31_1 H 0.522718 0.452028 0.606329 0.054 Uiso 1 1 calc R U . . .
C50_1 C 0.38845(17) 0.4449(2) 0.53287(14) 0.0413(7) Uani 1 1 d . . . . .
C51_1 C 0.41553(19) 0.4142(2) 0.48187(15) 0.0455(7) Uani 1 1 d . . . . .
H51_1 H 0.442165 0.364922 0.483299 0.055 Uiso 1 1 calc R U . . .
C52_1 C 0.40437(19) 0.4541(2) 0.42955(15) 0.0466(7) Uani 1 1 d . . . . .
H52_1 H 0.423313 0.431438 0.395638 0.056 Uiso 1 1 calc R U . . .
C53_1 C 0.36559(19) 0.5277(2) 0.42495(15) 0.0483(8) Uani 1 1 d . . . . .
C54_1 C 0.3394(2) 0.5581(3) 0.47669(17) 0.0535(9) Uani 1 1 d . . . . .
H54_1 H 0.313220 0.607785 0.475719 0.064 Uiso 1 1 calc R U . . .
C55_1 C 0.3508(2) 0.5177(2) 0.52913(16) 0.0496(8) Uani 1 1 d . . . . .
H55_1 H 0.332456 0.540401 0.563290 0.060 Uiso 1 1 calc R U . . .
C56_1 C 0.36550(19) 0.5181(2) 0.30910(16) 0.0483(8) Uani 1 1 d . . . . .
C57_1 C 0.3313(2) 0.4422(3) 0.29712(19) 0.0569(9) Uani 1 1 d . . . . .
C58_1 C 0.3502(3) 0.3950(3) 0.2488(2) 0.0649(11) Uani 1 1 d . . . . .
H58_1 H 0.326298 0.344716 0.240601 0.078 Uiso 1 1 calc R U . . .
C59_1 C 0.4009(3) 0.4178(3) 0.21338(18) 0.0638(11) Uani 1 1 d . . . . .
C60_1 C 0.4341(2) 0.4916(3) 0.22601(17) 0.0567(9) Uani 1 1 d . . . . .
H60_1 H 0.470064 0.508487 0.202104 0.068 Uiso 1 1 calc R U . . .
C61_1 C 0.4172(2) 0.5422(3) 0.27213(16) 0.0500(8) Uani 1 1 d . . . . .
C62_1 C 0.2742(3) 0.4103(4) 0.3332(3) 0.0770(13) Uani 1 1 d . . . . .
H62A_1 H 0.287896 0.357530 0.351362 0.116 Uiso 1 1 calc R U . . .
H62B_1 H 0.233367 0.401631 0.308310 0.116 Uiso 1 1 calc R U . . .
H62C_1 H 0.264331 0.450992 0.363413 0.116 Uiso 1 1 calc R U . . .
C63_1 C 0.4230(4) 0.3655(4) 0.1631(2) 0.0822(16) Uani 1 1 d . . . . .
H63A_1 H 0.437182 0.401742 0.131586 0.123 Uiso 1 1 calc R U . . .
H63B_1 H 0.384882 0.330549 0.149323 0.123 Uiso 1 1 calc R U . . .
H63C_1 H 0.461342 0.330055 0.175797 0.123 Uiso 1 1 calc R U . . .
C64_1 C 0.4574(2) 0.6214(3) 0.2807(2) 0.0639(10) Uani 1 1 d . . . . .
H64A_1 H 0.481481 0.634189 0.245285 0.096 Uiso 1 1 calc R U . . .
H64B_1 H 0.490465 0.614396 0.313144 0.096 Uiso 1 1 calc R U . . .
H64C_1 H 0.426229 0.667063 0.289327 0.096 Uiso 1 1 calc R U . . .
C65_1 C 0.3247(2) 0.6621(3) 0.36176(16) 0.0559(9) Uani 1 1 d . . . . .
C66_1 C 0.2617(2) 0.6814(3) 0.33311(17) 0.0587(10) Uani 1 1 d . . . . .
C67_1 C 0.2387(3) 0.7616(3) 0.32916(18) 0.0654(12) Uani 1 1 d . . . . .
H67_1 H 0.195704 0.772155 0.310341 0.078 Uiso 1 1 calc R U . . .
C68_1 C 0.2757(3) 0.8270(3) 0.3515(2) 0.0734(14) Uani 1 1 d . . . . .
C69_1 C 0.3360(3) 0.8093(3) 0.3812(2) 0.0733(13) Uani 1 1 d . . . . .
H69_1 H 0.361117 0.853626 0.398744 0.088 Uiso 1 1 calc R U . . .
C70_1 C 0.3617(3) 0.7289(3) 0.38639(18) 0.0639(11) Uani 1 1 d . . . . .
C71_1 C 0.2165(2) 0.6131(3) 0.3076(2) 0.0677(11) Uani 1 1 d . . . . .
H71A_1 H 0.172235 0.636508 0.295355 0.102 Uiso 1 1 calc R U . . .
H71B_1 H 0.209878 0.570097 0.337008 0.102 Uiso 1 1 calc R U . . .
H71C_1 H 0.238297 0.588527 0.274045 0.102 Uiso 1 1 calc R U . . .
C72_1 C 0.2501(4) 0.9163(4) 0.3454(3) 0.0941(19) Uani 1 1 d . . . . .
H72A_1 H 0.254903 0.944526 0.382995 0.141 Uiso 1 1 calc R U . . .
H72B_1 H 0.202001 0.915974 0.332506 0.141 Uiso 1 1 calc R U . . .
H72C_1 H 0.276996 0.945684 0.316816 0.141 Uiso 1 1 calc R U . . .
C73_1 C 0.4305(4) 0.7167(3) 0.4183(3) 0.0825(16) Uani 1 1 d . . . . .
H73A_1 H 0.464450 0.753298 0.401419 0.124 Uiso 1 1 calc R U . . .
H73B_1 H 0.444969 0.658699 0.414461 0.124 Uiso 1 1 calc R U . . .
H73C_1 H 0.426165 0.730187 0.459452 0.124 Uiso 1 1 calc R U . . .
B2_2 B 0.6560(14) 0.209(3) 0.5868(15) 0.056(2) Uani 0.319(6) 1 d D . P A 2
C1_2 C 0.7691(7) 0.2800(9) 0.5616(6) 0.089(4) Uani 0.319(6) 1 d DG U P A 2
C2_2 C 0.7227(6) 0.2609(10) 0.6038(7) 0.084(5) Uani 0.319(6) 1 d DG U P A 2
C3_2 C 0.7366(8) 0.2825(11) 0.6613(7) 0.089(5) Uani 0.319(6) 1 d DG U P A 2
C4_2 C 0.7971(9) 0.3232(11) 0.6767(7) 0.101(5) Uani 0.319(6) 1 d G U P A 2
H4_2 H 0.806600 0.337931 0.716068 0.121 Uiso 0.319(6) 1 calc R U P A 2
C5_2 C 0.8435(7) 0.3423(11) 0.6346(9) 0.104(6) Uani 0.319(6) 1 d G U P A 2
C6_2 C 0.8296(7) 0.3207(10) 0.5770(8) 0.097(5) Uani 0.319(6) 1 d G U P A 2
H6_2 H 0.861355 0.333771 0.548159 0.117 Uiso 0.319(6) 1 calc R U P A 2
C7_2 C 0.7575(16) 0.2674(14) 0.4977(14) 0.105(6) Uani 0.319(6) 1 d . . P A 2
H7A_2 H 0.797891 0.285676 0.477282 0.158 Uiso 0.319(6) 1 calc R U P A 2
H7B_2 H 0.749285 0.208312 0.489797 0.158 Uiso 0.319(6) 1 calc R U P A 2
H7C_2 H 0.717846 0.299849 0.484165 0.158 Uiso 0.319(6) 1 calc R U P A 2
C8_2 C 0.6815(19) 0.2614(12) 0.7100(11) 0.072(5) Uani 0.319(6) 1 d . . P A 2
H8A_2 H 0.642280 0.232854 0.691639 0.108 Uiso 0.319(6) 1 calc R U P A 2
H8B_2 H 0.702660 0.225457 0.739803 0.108 Uiso 0.319(6) 1 calc R U P A 2
H8C_2 H 0.666326 0.313137 0.727846 0.108 Uiso 0.319(6) 1 calc R U P A 2
C9_2 C 0.9073(17) 0.3895(19) 0.655(3) 0.168(16) Uani 0.319(6) 1 d . . P A 2
H9A_2 H 0.906691 0.398018 0.696775 0.251 Uiso 0.319(6) 1 calc R U P A 2
H9B_2 H 0.947874 0.357444 0.645152 0.251 Uiso 0.319(6) 1 calc R U P A 2
H9C_2 H 0.908427 0.443582 0.635138 0.251 Uiso 0.319(6) 1 calc R U P A 2
C32_2 C 0.6545(13) 0.1302(15) 0.5518(9) 0.050(5) Uani 0.319(6) 1 d G U P A 2
C33_2 C 0.6256(10) 0.1230(11) 0.4961(9) 0.062(5) Uani 0.319(6) 1 d DG U P A 2
C34_2 C 0.6252(11) 0.0465(13) 0.4680(9) 0.064(5) Uani 0.319(6) 1 d G U P A 2
H34_2 H 0.605405 0.041609 0.429983 0.077 Uiso 0.319(6) 1 calc R U P A 2
C35_2 C 0.6536(18) -0.0227(12) 0.4956(13) 0.058(6) Uani 0.319(6) 1 d G U P A 2
C36_2 C 0.682(2) -0.0155(17) 0.5513(13) 0.054(6) Uani 0.319(6) 1 d G U P A 2
H36_2 H 0.701879 -0.062792 0.570126 0.065 Uiso 0.319(6) 1 calc R U P A 2
C37_2 C 0.6829(18) 0.061(2) 0.5794(9) 0.050(6) Uani 0.319(6) 1 d G U P A 2
C38_2 C 0.5984(13) 0.1983(13) 0.4631(10) 0.080(3) Uani 0.319(6) 1 d D . P A 2
H38A_2 H 0.601916 0.247455 0.488108 0.120 Uiso 0.319(6) 1 calc R U P A 2
H38B_2 H 0.625263 0.207054 0.428542 0.120 Uiso 0.319(6) 1 calc R U P A 2
H38C_2 H 0.550588 0.188927 0.451351 0.120 Uiso 0.319(6) 1 calc R U P A 2
C39_2 C 0.644(2) -0.093(3) 0.4550(14) 0.074(2) Uani 0.319(6) 1 d . . P A 2
H39A_2 H 0.620750 -0.072878 0.419137 0.111 Uiso 0.319(6) 1 calc R U P A 2
H39B_2 H 0.687922 -0.116618 0.446026 0.111 Uiso 0.319(6) 1 calc R U P A 2
H39C_2 H 0.615323 -0.135338 0.472804 0.111 Uiso 0.319(6) 1 calc R U P A 2
C40_2 C 0.7143(15) 0.0719(16) 0.6491(16) 0.0600(18) Uani 0.319(6) 1 d . . P A 2
H40A_2 H 0.710234 0.130082 0.661122 0.090 Uiso 0.319(6) 1 calc R U P A 2
H40B_2 H 0.688295 0.036551 0.674957 0.090 Uiso 0.319(6) 1 calc R U P A 2
H40C_2 H 0.762413 0.055383 0.651202 0.090 Uiso 0.319(6) 1 calc R U P A 2
B2_21 B 0.6603(7) 0.2248(10) 0.5971(7) 0.056(2) Uani 0.681(6) 1 d D . P A 1
C1_21 C 0.7821(3) 0.2870(4) 0.6085(5) 0.076(2) Uani 0.681(6) 1 d D . P A 1
C2_21 C 0.7217(3) 0.2627(5) 0.6341(5) 0.064(2) Uani 0.681(6) 1 d D . P A 1
C3_21 C 0.7137(4) 0.2819(6) 0.6937(5) 0.070(2) Uani 0.681(6) 1 d D . P A 1
C4_21 C 0.7658(5) 0.3254(6) 0.7244(5) 0.092(3) Uani 0.681(6) 1 d . . P A 1
H4_21 H 0.760794 0.336484 0.764482 0.111 Uiso 0.681(6) 1 calc R U P A 1
C5_21 C 0.8253(4) 0.3532(6) 0.6974(7) 0.116(5) Uani 0.681(6) 1 d . . P A 1
C6_21 C 0.8318(5) 0.3319(7) 0.6412(8) 0.107(5) Uani 0.681(6) 1 d . . P A 1
H6_21 H 0.872210 0.348086 0.622634 0.128 Uiso 0.681(6) 1 calc R U P A 1
C7_21 C 0.7935(6) 0.2713(6) 0.5438(7) 0.097(4) Uani 0.681(6) 1 d . . P A 1
H7A_21 H 0.838377 0.292484 0.533769 0.146 Uiso 0.681(6) 1 calc R U P A 1
H7B_21 H 0.791202 0.211485 0.535978 0.146 Uiso 0.681(6) 1 calc R U P A 1
H7C_21 H 0.758042 0.299919 0.520394 0.146 Uiso 0.681(6) 1 calc R U P A 1
C8_21 C 0.6508(6) 0.2557(9) 0.7272(5) 0.082(3) Uani 0.681(6) 1 d . . P A 1
H8A_21 H 0.618726 0.226193 0.700939 0.123 Uiso 0.681(6) 1 calc R U P A 1
H8B_21 H 0.664859 0.219029 0.759319 0.123 Uiso 0.681(6) 1 calc R U P A 1
H8C_21 H 0.628549 0.305210 0.742548 0.123 Uiso 0.681(6) 1 calc R U P A 1
C9_21 C 0.8803(6) 0.3993(10) 0.7301(11) 0.172(9) Uani 0.681(6) 1 d . . P A 1
H9A_21 H 0.866359 0.408991 0.769990 0.258 Uiso 0.681(6) 1 calc R U P A 1
H9B_21 H 0.922350 0.366331 0.730824 0.258 Uiso 0.681(6) 1 calc R U P A 1
H9C_21 H 0.888322 0.452668 0.711126 0.258 Uiso 0.681(6) 1 calc R U P A 1
C32_21 C 0.6666(7) 0.1395(8) 0.5635(6) 0.053(2) Uani 0.681(6) 1 d . . P A 1
C33_21 C 0.6501(5) 0.1366(6) 0.5024(5) 0.064(2) Uani 0.681(6) 1 d D . P A 1
C34_21 C 0.6483(5) 0.0620(8) 0.4725(5) 0.064(2) Uani 0.681(6) 1 d . . P A 1
H34_21 H 0.638910 0.062773 0.431812 0.077 Uiso 0.681(6) 1 calc R U P A 1
C35_21 C 0.6598(9) -0.0139(8) 0.4997(9) 0.066(4) Uani 0.681(6) 1 d . . P A 1
C36_21 C 0.6759(9) -0.0120(8) 0.5589(7) 0.053(3) Uani 0.681(6) 1 d . . P A 1
H36_21 H 0.684493 -0.063132 0.578374 0.064 Uiso 0.681(6) 1 calc R U P A 1
C37_21 C 0.6801(9) 0.0608(10) 0.5907(6) 0.054(3) Uani 0.681(6) 1 d . . P A 1
C38_21 C 0.6354(6) 0.2150(6) 0.4680(4) 0.080(3) Uani 0.681(6) 1 d D . P A 1
H38A_21 H 0.638189 0.263162 0.493971 0.120 Uiso 0.681(6) 1 calc R U P A 1
H38B_21 H 0.668921 0.220843 0.437739 0.120 Uiso 0.681(6) 1 calc R U P A 1
H38C_21 H 0.589490 0.211658 0.450008 0.120 Uiso 0.681(6) 1 calc R U P A 1
C39_21 C 0.6572(8) -0.0995(10) 0.4690(5) 0.074(2) Uani 0.681(6) 1 d . . P A 1
H39A_21 H 0.645365 -0.091720 0.427710 0.111 Uiso 0.681(6) 1 calc R U P A 1
H39B_21 H 0.701961 -0.126431 0.473102 0.111 Uiso 0.681(6) 1 calc R U P A 1
H39C_21 H 0.622800 -0.134588 0.486681 0.111 Uiso 0.681(6) 1 calc R U P A 1
C40_21 C 0.7005(6) 0.0535(6) 0.6496(6) 0.0600(18) Uani 0.681(6) 1 d . . P A 1
H40A_21 H 0.701608 0.108678 0.667537 0.090 Uiso 0.681(6) 1 calc R U P A 1
H40B_21 H 0.668028 0.018123 0.669500 0.090 Uiso 0.681(6) 1 calc R U P A 1
H40C_21 H 0.746027 0.028510 0.652682 0.090 Uiso 0.681(6) 1 calc R U P A 1
O1_3 O 0.5011(9) 0.0782(11) 0.7132(7) 0.194(3) Uiso 0.681(6) 1 d D . P A 1
C1_3 C 0.5217(14) 0.0105(11) 0.7468(10) 0.194(3) Uiso 0.681(6) 1 d D . P A 1
H1A_3 H 0.550071 -0.027488 0.723990 0.233 Uiso 0.681(6) 1 calc R U P A 1
H1B_3 H 0.481501 -0.020572 0.759886 0.233 Uiso 0.681(6) 1 calc R U P A 1
C2_3 C 0.5613(13) 0.0431(13) 0.7969(10) 0.194(3) Uiso 0.681(6) 1 d D . P A 1
H2A_3 H 0.610776 0.039210 0.790295 0.233 Uiso 0.681(6) 1 calc R U P A 1
H2B_3 H 0.551069 0.011642 0.832442 0.233 Uiso 0.681(6) 1 calc R U P A 1
C3_3 C 0.5398(14) 0.1325(12) 0.8024(9) 0.194(3) Uiso 0.681(6) 1 d D . P A 1
H3A_3 H 0.579673 0.170026 0.800826 0.233 Uiso 0.681(6) 1 calc R U P A 1
H3B_3 H 0.516867 0.141833 0.839488 0.233 Uiso 0.681(6) 1 calc R U P A 1
C4_3 C 0.4909(14) 0.1473(13) 0.7512(10) 0.194(3) Uiso 0.681(6) 1 d D . P A 1
H4A_3 H 0.443234 0.149086 0.763845 0.233 Uiso 0.681(6) 1 calc R U P A 1
H4B_3 H 0.501434 0.200367 0.731661 0.233 Uiso 0.681(6) 1 calc R U P A 1
O1_4 O 0.4605(17) 0.115(2) 0.7772(16) 0.194(3) Uiso 0.319(6) 1 d D . P A 2
C1_4 C 0.423(2) 0.040(2) 0.7859(17) 0.194(3) Uiso 0.319(6) 1 d D . P A 2
H1A_4 H 0.388633 0.048577 0.815906 0.233 Uiso 0.319(6) 1 calc R U P A 2
H1B_4 H 0.453926 -0.005272 0.798399 0.233 Uiso 0.319(6) 1 calc R U P A 2
C2_4 C 0.389(3) 0.021(2) 0.728(2) 0.194(3) Uiso 0.319(6) 1 d D . P A 2
H2A_4 H 0.419545 -0.010084 0.702462 0.233 Uiso 0.319(6) 1 calc R U P A 2
H2B_4 H 0.346551 -0.012474 0.732582 0.233 Uiso 0.319(6) 1 calc R U P A 2
C3_4 C 0.372(2) 0.105(3) 0.7036(19) 0.194(3) Uiso 0.319(6) 1 d D . P A 2
H3A_4 H 0.325718 0.123069 0.713733 0.233 Uiso 0.319(6) 1 calc R U P A 2
H3B_4 H 0.375578 0.106168 0.660859 0.233 Uiso 0.319(6) 1 calc R U P A 2
C4_4 C 0.426(3) 0.161(2) 0.732(2) 0.194(3) Uiso 0.319(6) 1 d D . P A 2
H4A_4 H 0.458377 0.179699 0.703226 0.233 Uiso 0.319(6) 1 calc R U P A 2
H4B_4 H 0.403715 0.210708 0.748730 0.233 Uiso 0.319(6) 1 calc R U P A 2
O1_5 O 0.7207(8) 0.3859(10) 0.8275(6) 0.180(3) Uiso 0.681(6) 1 d D . P A 1
C1_5 C 0.6600(9) 0.3741(16) 0.8578(11) 0.180(3) Uiso 0.681(6) 1 d D . P A 1
H1A_5 H 0.621997 0.358506 0.830624 0.216 Uiso 0.681(6) 1 calc R U P A 1
H1B_5 H 0.647405 0.425819 0.878178 0.216 Uiso 0.681(6) 1 calc R U P A 1
C2_5 C 0.6744(10) 0.3039(14) 0.9018(10) 0.180(3) Uiso 0.681(6) 1 d D . P A 1
H2A_5 H 0.646315 0.308936 0.936461 0.216 Uiso 0.681(6) 1 calc R U P A 1
H2B_5 H 0.667899 0.248215 0.884159 0.216 Uiso 0.681(6) 1 calc R U P A 1
C3_5 C 0.7492(10) 0.3228(16) 0.9154(8) 0.180(3) Uiso 0.681(6) 1 d D . P A 1
H3A_5 H 0.753693 0.366016 0.945904 0.216 Uiso 0.681(6) 1 calc R U P A 1
H3B_5 H 0.773354 0.272163 0.929231 0.216 Uiso 0.681(6) 1 calc R U P A 1
C4_5 C 0.7785(8) 0.3533(15) 0.8597(9) 0.180(3) Uiso 0.681(6) 1 d D . P A 1
H4A_5 H 0.813067 0.397042 0.867396 0.216 Uiso 0.681(6) 1 calc R U P A 1
H4B_5 H 0.799714 0.307098 0.838432 0.216 Uiso 0.681(6) 1 calc R U P A 1
O1_6 O 0.7130(16) 0.2780(17) 0.8978(15) 0.180(3) Uiso 0.319(6) 1 d D . P A 2
C1_6 C 0.6394(17) 0.279(2) 0.904(2) 0.180(3) Uiso 0.319(6) 1 d D . P A 2
H1A_6 H 0.628025 0.291124 0.944552 0.216 Uiso 0.319(6) 1 calc R U P A 2
H1B_6 H 0.619628 0.224067 0.893065 0.216 Uiso 0.319(6) 1 calc R U P A 2
C2_6 C 0.6119(16) 0.345(3) 0.864(2) 0.180(3) Uiso 0.319(6) 1 d D . P A 2
H2A_6 H 0.574773 0.376729 0.881994 0.216 Uiso 0.319(6) 1 calc R U P A 2
H2B_6 H 0.594396 0.321321 0.826785 0.216 Uiso 0.319(6) 1 calc R U P A 2
C3_6 C 0.673(2) 0.401(2) 0.854(2) 0.180(3) Uiso 0.319(6) 1 d D . P A 2
H3A_6 H 0.687215 0.398130 0.813415 0.216 Uiso 0.319(6) 1 calc R U P A 2
H3B_6 H 0.662401 0.459878 0.863545 0.216 Uiso 0.319(6) 1 calc R U P A 2
C4_6 C 0.7278(18) 0.367(2) 0.895(2) 0.180(3) Uiso 0.319(6) 1 d D . P A 2
H4A_6 H 0.773750 0.377105 0.880315 0.216 Uiso 0.319(6) 1 calc R U P A 2
H4B_6 H 0.725164 0.392859 0.934199 0.216 Uiso 0.319(6) 1 calc R U P A 2
O1_7 O 0.9747(12) 0.4584(12) 0.4348(9) 0.191(3) Uiso 0.531(10) 1 d D . P B 1
C1_7 C 0.9608(19) 0.5412(15) 0.4162(9) 0.191(3) Uiso 0.531(10) 1 d D . P B 1
H1A_7 H 0.923963 0.541731 0.385802 0.229 Uiso 0.531(10) 1 calc R U P B 1
H1B_7 H 1.002105 0.566611 0.400134 0.229 Uiso 0.531(10) 1 calc R U P B 1
C2_7 C 0.9391(18) 0.5891(14) 0.4696(11) 0.191(3) Uiso 0.531(10) 1 d D . P B 1
H2A_7 H 0.965240 0.641425 0.474182 0.229 Uiso 0.531(10) 1 calc R U P B 1
H2B_7 H 0.889790 0.602428 0.466813 0.229 Uiso 0.531(10) 1 calc R U P B 1
C3_7 C 0.9547(19) 0.5307(17) 0.5191(9) 0.191(3) Uiso 0.531(10) 1 d D . P B 1
H3A_7 H 0.918335 0.533268 0.547819 0.229 Uiso 0.531(10) 1 calc R U P B 1
H3B_7 H 0.998615 0.545702 0.538842 0.229 Uiso 0.531(10) 1 calc R U P B 1
C4_7 C 0.959(2) 0.4446(14) 0.4932(11) 0.191(3) Uiso 0.531(10) 1 d D . P B 1
H4A_7 H 0.994492 0.411233 0.513458 0.229 Uiso 0.531(10) 1 calc R U P B 1
H4B_7 H 0.914429 0.415378 0.495762 0.229 Uiso 0.531(10) 1 calc R U P B 1
O1_8 O 0.9724(13) 0.4931(15) 0.5568(10) 0.191(3) Uiso 0.469(10) 1 d D . P B 2
C1_8 C 0.9242(19) 0.5492(16) 0.5287(14) 0.191(3) Uiso 0.469(10) 1 d D . P B 2
H1A_8 H 0.946385 0.603001 0.520446 0.229 Uiso 0.469(10) 1 calc R U P B 2
H1B_8 H 0.885221 0.559527 0.553864 0.229 Uiso 0.469(10) 1 calc R U P B 2
C2_8 C 0.9001(19) 0.5072(17) 0.4724(13) 0.191(3) Uiso 0.469(10) 1 d D . P B 2
H2A_8 H 0.850591 0.515751 0.465062 0.229 Uiso 0.469(10) 1 calc R U P B 2
H2B_8 H 0.925018 0.528946 0.438994 0.229 Uiso 0.469(10) 1 calc R U P B 2
C3_8 C 0.9162(17) 0.4162(16) 0.4828(14) 0.191(3) Uiso 0.469(10) 1 d D . P B 2
H3A_8 H 0.878238 0.387711 0.501892 0.229 Uiso 0.469(10) 1 calc R U P B 2
H3B_8 H 0.925649 0.387301 0.446069 0.229 Uiso 0.469(10) 1 calc R U P B 2
C4_8 C 0.9785(16) 0.4199(17) 0.5220(15) 0.191(3) Uiso 0.469(10) 1 d D . P B 2
H4A_8 H 0.981508 0.369856 0.546934 0.229 Uiso 0.469(10) 1 calc R U P B 2
H4B_8 H 1.020080 0.422972 0.498924 0.229 Uiso 0.469(10) 1 calc R U P B 2


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
B1_1 C5_1 1.555(6) . ?
B1_1 C8_1 1.582(6) . ?
B1_1 C17_1 1.588(6) . ?
C2_1 C7_1 1.395(5) . ?
C2_1 C3_1 1.395(5) . ?
C2_1 C1_1 1.518(5) . ?
C3_1 C4_1 1.377(6) . ?
C3_1 H3_1 0.9500 . ?
C1_1 C50_1 1.521(4) . ?
C1_1 C26_1 1.527(5) . ?
C1_1 H1_1 1.0000 . ?
B3_1 C53_1 1.561(5) . ?
B3_1 C65_1 1.562(6) . ?
B3_1 C56_1 1.575(6) . ?
C4_1 C5_1 1.411(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.410(5) . ?
C6_1 C7_1 1.388(5) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.409(7) . ?
C8_1 C13_1 1.411(6) . ?
C9_1 C10_1 1.404(7) . ?
C9_1 C14_1 1.503(7) . ?
C10_1 C11_1 1.382(8) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.384(7) . ?
C11_1 C15_1 1.502(7) . ?
C12_1 C13_1 1.403(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C16_1 1.516(6) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 C18_1 1.414(6) . ?
C17_1 C22_1 1.415(5) . ?
C18_1 C19_1 1.399(6) . ?
C18_1 C23_1 1.508(6) . ?
C19_1 C20_1 1.400(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.384(8) . ?
C20_1 C24_1 1.492(7) . ?
C21_1 C22_1 1.387(7) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C25_1 1.508(7) . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 C27_1 1.380(5) . ?
C26_1 C31_1 1.400(5) . ?
C27_1 C28_1 1.397(6) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.379(6) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.413(6) . ?
C29_1 B2_21 1.544(17) . ?
C29_1 B2_2 1.62(4) . ?
C30_1 C31_1 1.375(5) . ?
C30_1 H30_1 0.9500 . ?
C31_1 H31_1 0.9500 . ?
C50_1 C55_1 1.386(5) . ?
C50_1 C51_1 1.397(5) . ?
C51_1 C52_1 1.377(5) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.409(5) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.403(5) . ?
C54_1 C55_1 1.384(5) . ?
C54_1 H54_1 0.9500 . ?
C55_1 H55_1 0.9500 . ?
C56_1 C61_1 1.401(5) . ?
C56_1 C57_1 1.416(6) . ?
C57_1 C58_1 1.408(7) . ?
C57_1 C62_1 1.508(7) . ?
C58_1 C59_1 1.361(8) . ?
C58_1 H58_1 0.9500 . ?
C59_1 C60_1 1.380(7) . ?
C59_1 C63_1 1.508(6) . ?
C60_1 C61_1 1.389(6) . ?
C60_1 H60_1 0.9500 . ?
C61_1 C64_1 1.508(6) . ?
C62_1 H62A_1 0.9800 . ?
C62_1 H62B_1 0.9800 . ?
C62_1 H62C_1 0.9800 . ?
C63_1 H63A_1 0.9800 . ?
C63_1 H63B_1 0.9800 . ?
C63_1 H63C_1 0.9800 . ?
C64_1 H64A_1 0.9800 . ?
C64_1 H64B_1 0.9800 . ?
C64_1 H64C_1 0.9800 . ?
C65_1 C70_1 1.406(7) . ?
C65_1 C66_1 1.416(6) . ?
C66_1 C67_1 1.368(7) . ?
C66_1 C71_1 1.518(8) . ?
C67_1 C68_1 1.370(9) . ?
C67_1 H67_1 0.9500 . ?
C68_1 C69_1 1.377(8) . ?
C68_1 C72_1 1.527(8) . ?
C69_1 C70_1 1.391(7) . ?
C69_1 H69_1 0.9500 . ?
C70_1 C73_1 1.528(7) . ?
C71_1 H71A_1 0.9800 . ?
C71_1 H71B_1 0.9800 . ?
C71_1 H71C_1 0.9800 . ?
C72_1 H72A_1 0.9800 . ?
C72_1 H72B_1 0.9800 . ?
C72_1 H72C_1 0.9800 . ?
C73_1 H73A_1 0.9800 . ?
C73_1 H73B_1 0.9800 . ?
C73_1 H73C_1 0.9800 . ?
B2_2 C32_2 1.50(4) . ?
B2_2 C2_2 1.593(17) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 C7_2 1.50(4) . ?
C2_2 C3_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C3_2 C8_2 1.62(4) . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C9_2 1.52(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C32_2 C33_2 1.3900 . ?
C32_2 C37_2 1.3900 . ?
C33_2 C34_2 1.3900 . ?
C33_2 C38_2 1.517(13) . ?
C34_2 C35_2 1.3900 . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.3900 . ?
C35_2 C39_2 1.47(5) . ?
C36_2 C37_2 1.3900 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C40_2 1.71(4) . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
B2_21 C2_21 1.577(14) . ?
B2_21 C32_21 1.581(17) . ?
C1_21 C2_21 1.398(10) . ?
C1_21 C6_21 1.412(14) . ?
C1_21 C7_21 1.537(17) . ?
C2_21 C3_21 1.422(15) . ?
C3_21 C4_21 1.408(12) . ?
C3_21 C8_21 1.538(13) . ?
C4_21 C5_21 1.414(18) . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.35(2) . ?
C5_21 C9_21 1.492(13) . ?
C6_21 H6_21 0.9500 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C8_21 H8A_21 0.9800 . ?
C8_21 H8B_21 0.9800 . ?
C8_21 H8C_21 0.9800 . ?
C9_21 H9A_21 0.9800 . ?
C9_21 H9B_21 0.9800 . ?
C9_21 H9C_21 0.9800 . ?
C32_21 C37_21 1.434(11) . ?
C32_21 C33_21 1.435(13) . ?
C33_21 C34_21 1.385(13) . ?
C33_21 C38_21 1.512(9) . ?
C34_21 C35_21 1.388(12) . ?
C34_21 H34_21 0.9500 . ?
C35_21 C36_21 1.389(14) . ?
C35_21 C39_21 1.55(2) . ?
C36_21 C37_21 1.384(12) . ?
C36_21 H36_21 0.9500 . ?
C37_21 C40_21 1.405(19) . ?
C38_21 H38A_21 0.9800 . ?
C38_21 H38B_21 0.9800 . ?
C38_21 H38C_21 0.9800 . ?
C39_21 H39A_21 0.9800 . ?
C39_21 H39B_21 0.9800 . ?
C39_21 H39C_21 0.9800 . ?
C40_21 H40A_21 0.9800 . ?
C40_21 H40B_21 0.9800 . ?
C40_21 H40C_21 0.9800 . ?
O1_3 C1_3 1.389(12) . ?
O1_3 C4_3 1.434(12) . ?
C1_3 C2_3 1.466(13) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.506(13) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.515(13) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C4_4 1.427(13) . ?
O1_4 C1_4 1.432(14) . ?
C1_4 C2_4 1.514(14) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.505(14) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.513(14) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_5 C1_5 1.416(13) . ?
O1_5 C4_5 1.433(12) . ?
C1_5 C2_5 1.538(13) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.521(13) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.507(13) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_6 C1_6 1.455(14) . ?
O1_6 C4_6 1.465(14) . ?
C1_6 C2_6 1.504(14) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.520(14) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.514(14) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_7 C4_7 1.411(13) . ?
O1_7 C1_7 1.424(13) . ?
C1_7 C2_7 1.525(13) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.503(13) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.512(13) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C4_8 1.432(13) . ?
O1_8 C1_8 1.444(13) . ?
C1_8 C2_8 1.525(13) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C3_8 1.515(13) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.497(14) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 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
C5_1 B1_1 C8_1 116.3(4) . . ?
C5_1 B1_1 C17_1 120.6(4) . . ?
C8_1 B1_1 C17_1 123.0(3) . . ?
C7_1 C2_1 C3_1 118.3(3) . . ?
C7_1 C2_1 C1_1 119.5(3) . . ?
C3_1 C2_1 C1_1 122.2(3) . . ?
C4_1 C3_1 C2_1 121.3(3) . . ?
C4_1 C3_1 H3_1 119.4 . . ?
C2_1 C3_1 H3_1 119.4 . . ?
C2_1 C1_1 C50_1 111.1(3) . . ?
C2_1 C1_1 C26_1 112.2(3) . . ?
C50_1 C1_1 C26_1 111.5(3) . . ?
C2_1 C1_1 H1_1 107.3 . . ?
C50_1 C1_1 H1_1 107.3 . . ?
C26_1 C1_1 H1_1 107.3 . . ?
C53_1 B3_1 C65_1 120.6(3) . . ?
C53_1 B3_1 C56_1 117.1(3) . . ?
C65_1 B3_1 C56_1 122.3(3) . . ?
C3_1 C4_1 C5_1 121.8(3) . . ?
C3_1 C4_1 H4_1 119.1 . . ?
C5_1 C4_1 H4_1 119.1 . . ?
C6_1 C5_1 C4_1 116.1(3) . . ?
C6_1 C5_1 B1_1 123.5(3) . . ?
C4_1 C5_1 B1_1 120.4(3) . . ?
C7_1 C6_1 C5_1 122.2(3) . . ?
C7_1 C6_1 H6_1 118.9 . . ?
C5_1 C6_1 H6_1 118.9 . . ?
C6_1 C7_1 C2_1 120.3(3) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C2_1 C7_1 H7_1 119.8 . . ?
C9_1 C8_1 C13_1 118.7(4) . . ?
C9_1 C8_1 B1_1 120.7(4) . . ?
C13_1 C8_1 B1_1 120.5(4) . . ?
C10_1 C9_1 C8_1 119.4(4) . . ?
C10_1 C9_1 C14_1 117.9(4) . . ?
C8_1 C9_1 C14_1 122.7(4) . . ?
C11_1 C10_1 C9_1 122.2(4) . . ?
C11_1 C10_1 H10_1 118.9 . . ?
C9_1 C10_1 H10_1 118.9 . . ?
C10_1 C11_1 C12_1 118.1(4) . . ?
C10_1 C11_1 C15_1 120.0(5) . . ?
C12_1 C11_1 C15_1 121.8(5) . . ?
C11_1 C12_1 C13_1 121.8(4) . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C13_1 C12_1 H12_1 119.1 . . ?
C12_1 C13_1 C8_1 119.8(4) . . ?
C12_1 C13_1 C16_1 118.3(4) . . ?
C8_1 C13_1 C16_1 121.7(4) . . ?
C9_1 C14_1 H14A_1 109.5 . . ?
C9_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C9_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C11_1 C15_1 H15A_1 109.5 . . ?
C11_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C11_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C13_1 C16_1 H16A_1 109.5 . . ?
C13_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C13_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C18_1 C17_1 C22_1 118.5(4) . . ?
C18_1 C17_1 B1_1 120.4(3) . . ?
C22_1 C17_1 B1_1 121.1(4) . . ?
C19_1 C18_1 C17_1 120.0(4) . . ?
C19_1 C18_1 C23_1 116.7(4) . . ?
C17_1 C18_1 C23_1 123.2(4) . . ?
C20_1 C19_1 C18_1 121.3(5) . . ?
C20_1 C19_1 H19_1 119.4 . . ?
C18_1 C19_1 H19_1 119.4 . . ?
C21_1 C20_1 C19_1 117.9(4) . . ?
C21_1 C20_1 C24_1 121.2(4) . . ?
C19_1 C20_1 C24_1 120.9(5) . . ?
C20_1 C21_1 C22_1 122.7(4) . . ?
C20_1 C21_1 H21_1 118.6 . . ?
C22_1 C21_1 H21_1 118.6 . . ?
C21_1 C22_1 C17_1 119.6(4) . . ?
C21_1 C22_1 C25_1 118.6(4) . . ?
C17_1 C22_1 C25_1 121.8(4) . . ?
C18_1 C23_1 H23A_1 109.5 . . ?
C18_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C18_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C20_1 C24_1 H24A_1 109.5 . . ?
C20_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C20_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C22_1 C25_1 H25A_1 109.5 . . ?
C22_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C22_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C27_1 C26_1 C31_1 118.2(3) . . ?
C27_1 C26_1 C1_1 123.4(3) . . ?
C31_1 C26_1 C1_1 118.3(3) . . ?
C26_1 C27_1 C28_1 120.8(4) . . ?
C26_1 C27_1 H27_1 119.6 . . ?
C28_1 C27_1 H27_1 119.6 . . ?
C29_1 C28_1 C27_1 121.7(4) . . ?
C29_1 C28_1 H28_1 119.1 . . ?
C27_1 C28_1 H28_1 119.1 . . ?
C28_1 C29_1 C30_1 116.9(3) . . ?
C28_1 C29_1 B2_21 125.2(5) . . ?
C30_1 C29_1 B2_21 117.9(5) . . ?
C28_1 C29_1 B2_2 114.2(10) . . ?
C30_1 C29_1 B2_2 128.4(11) . . ?
C31_1 C30_1 C29_1 121.6(3) . . ?
C31_1 C30_1 H30_1 119.2 . . ?
C29_1 C30_1 H30_1 119.2 . . ?
C30_1 C31_1 C26_1 120.6(3) . . ?
C30_1 C31_1 H31_1 119.7 . . ?
C26_1 C31_1 H31_1 119.7 . . ?
C55_1 C50_1 C51_1 117.6(3) . . ?
C55_1 C50_1 C1_1 120.0(3) . . ?
C51_1 C50_1 C1_1 122.3(3) . . ?
C52_1 C51_1 C50_1 121.3(3) . . ?
C52_1 C51_1 H51_1 119.4 . . ?
C50_1 C51_1 H51_1 119.4 . . ?
C51_1 C52_1 C53_1 121.8(3) . . ?
C51_1 C52_1 H52_1 119.1 . . ?
C53_1 C52_1 H52_1 119.1 . . ?
C54_1 C53_1 C52_1 116.2(3) . . ?
C54_1 C53_1 B3_1 122.7(3) . . ?
C52_1 C53_1 B3_1 121.1(3) . . ?
C55_1 C54_1 C53_1 121.7(3) . . ?
C55_1 C54_1 H54_1 119.1 . . ?
C53_1 C54_1 H54_1 119.1 . . ?
C54_1 C55_1 C50_1 121.4(3) . . ?
C54_1 C55_1 H55_1 119.3 . . ?
C50_1 C55_1 H55_1 119.3 . . ?
C61_1 C56_1 C57_1 117.9(4) . . ?
C61_1 C56_1 B3_1 119.8(4) . . ?
C57_1 C56_1 B3_1 122.1(4) . . ?
C58_1 C57_1 C56_1 119.0(4) . . ?
C58_1 C57_1 C62_1 118.2(4) . . ?
C56_1 C57_1 C62_1 122.8(4) . . ?
C59_1 C58_1 C57_1 123.1(4) . . ?
C59_1 C58_1 H58_1 118.4 . . ?
C57_1 C58_1 H58_1 118.4 . . ?
C58_1 C59_1 C60_1 117.1(4) . . ?
C58_1 C59_1 C63_1 123.1(5) . . ?
C60_1 C59_1 C63_1 119.8(5) . . ?
C59_1 C60_1 C61_1 122.9(4) . . ?
C59_1 C60_1 H60_1 118.6 . . ?
C61_1 C60_1 H60_1 118.6 . . ?
C60_1 C61_1 C56_1 120.0(4) . . ?
C60_1 C61_1 C64_1 117.3(4) . . ?
C56_1 C61_1 C64_1 122.7(4) . . ?
C57_1 C62_1 H62A_1 109.5 . . ?
C57_1 C62_1 H62B_1 109.5 . . ?
H62A_1 C62_1 H62B_1 109.5 . . ?
C57_1 C62_1 H62C_1 109.5 . . ?
H62A_1 C62_1 H62C_1 109.5 . . ?
H62B_1 C62_1 H62C_1 109.5 . . ?
C59_1 C63_1 H63A_1 109.5 . . ?
C59_1 C63_1 H63B_1 109.5 . . ?
H63A_1 C63_1 H63B_1 109.5 . . ?
C59_1 C63_1 H63C_1 109.5 . . ?
H63A_1 C63_1 H63C_1 109.5 . . ?
H63B_1 C63_1 H63C_1 109.5 . . ?
C61_1 C64_1 H64A_1 109.5 . . ?
C61_1 C64_1 H64B_1 109.5 . . ?
H64A_1 C64_1 H64B_1 109.5 . . ?
C61_1 C64_1 H64C_1 109.5 . . ?
H64A_1 C64_1 H64C_1 109.5 . . ?
H64B_1 C64_1 H64C_1 109.5 . . ?
C70_1 C65_1 C66_1 116.8(4) . . ?
C70_1 C65_1 B3_1 121.9(4) . . ?
C66_1 C65_1 B3_1 121.3(4) . . ?
C67_1 C66_1 C65_1 121.3(5) . . ?
C67_1 C66_1 C71_1 118.0(4) . . ?
C65_1 C66_1 C71_1 120.7(4) . . ?
C68_1 C67_1 C66_1 122.0(5) . . ?
C68_1 C67_1 H67_1 119.0 . . ?
C66_1 C67_1 H67_1 119.0 . . ?
C67_1 C68_1 C69_1 117.6(5) . . ?
C67_1 C68_1 C72_1 121.3(5) . . ?
C69_1 C68_1 C72_1 121.0(6) . . ?
C68_1 C69_1 C70_1 122.5(5) . . ?
C68_1 C69_1 H69_1 118.7 . . ?
C70_1 C69_1 H69_1 118.7 . . ?
C69_1 C70_1 C65_1 119.7(5) . . ?
C69_1 C70_1 C73_1 118.2(5) . . ?
C65_1 C70_1 C73_1 122.1(4) . . ?
C66_1 C71_1 H71A_1 109.5 . . ?
C66_1 C71_1 H71B_1 109.5 . . ?
H71A_1 C71_1 H71B_1 109.5 . . ?
C66_1 C71_1 H71C_1 109.5 . . ?
H71A_1 C71_1 H71C_1 109.5 . . ?
H71B_1 C71_1 H71C_1 109.5 . . ?
C68_1 C72_1 H72A_1 109.5 . . ?
C68_1 C72_1 H72B_1 109.5 . . ?
H72A_1 C72_1 H72B_1 109.5 . . ?
C68_1 C72_1 H72C_1 109.5 . . ?
H72A_1 C72_1 H72C_1 109.5 . . ?
H72B_1 C72_1 H72C_1 109.5 . . ?
C70_1 C73_1 H73A_1 109.5 . . ?
C70_1 C73_1 H73B_1 109.5 . . ?
H73A_1 C73_1 H73B_1 109.5 . . ?
C70_1 C73_1 H73C_1 109.5 . . ?
H73A_1 C73_1 H73C_1 109.5 . . ?
H73B_1 C73_1 H73C_1 109.5 . . ?
C32_2 B2_2 C2_2 125(3) . . ?
C32_2 B2_2 C29_1 123.1(16) . . ?
C2_2 B2_2 C29_1 109(2) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C7_2 125.2(15) . . ?
C6_2 C1_2 C7_2 114.5(15) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 B2_2 120.0(10) . . ?
C1_2 C2_2 B2_2 119.8(10) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 C8_2 120.4(12) . . ?
C2_2 C3_2 C8_2 119.6(12) . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C9_2 123(3) . . ?
C4_2 C5_2 C9_2 117(3) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C33_2 C32_2 C37_2 120.0 . . ?
C33_2 C32_2 B2_2 125(2) . . ?
C37_2 C32_2 B2_2 115(2) . . ?
C34_2 C33_2 C32_2 120.0 . . ?
C34_2 C33_2 C38_2 118.4(16) . . ?
C32_2 C33_2 C38_2 121.4(16) . . ?
C33_2 C34_2 C35_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C36_2 C35_2 C34_2 120.0 . . ?
C36_2 C35_2 C39_2 134(2) . . ?
C34_2 C35_2 C39_2 106(2) . . ?
C37_2 C36_2 C35_2 120.0 . . ?
C37_2 C36_2 H36_2 120.0 . . ?
C35_2 C36_2 H36_2 120.0 . . ?
C36_2 C37_2 C32_2 120.0 . . ?
C36_2 C37_2 C40_2 122(2) . . ?
C32_2 C37_2 C40_2 118(2) . . ?
C33_2 C38_2 H38A_2 109.5 . . ?
C33_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C33_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C35_2 C39_2 H39A_2 109.5 . . ?
C35_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C35_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C37_2 C40_2 H40A_2 109.5 . . ?
C37_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C37_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C29_1 B2_21 C2_21 121.2(8) . . ?
C29_1 B2_21 C32_21 116.5(8) . . ?
C2_21 B2_21 C32_21 122.0(12) . . ?
C2_21 C1_21 C6_21 119.8(11) . . ?
C2_21 C1_21 C7_21 121.2(8) . . ?
C6_21 C1_21 C7_21 118.8(9) . . ?
C1_21 C2_21 C3_21 118.0(8) . . ?
C1_21 C2_21 B2_21 121.5(10) . . ?
C3_21 C2_21 B2_21 120.1(8) . . ?
C4_21 C3_21 C2_21 119.4(10) . . ?
C4_21 C3_21 C8_21 117.8(11) . . ?
C2_21 C3_21 C8_21 122.8(8) . . ?
C3_21 C4_21 C5_21 122.2(11) . . ?
C3_21 C4_21 H4_21 118.9 . . ?
C5_21 C4_21 H4_21 118.9 . . ?
C6_21 C5_21 C4_21 116.6(9) . . ?
C6_21 C5_21 C9_21 121.4(14) . . ?
C4_21 C5_21 C9_21 121.9(15) . . ?
C5_21 C6_21 C1_21 123.8(11) . . ?
C5_21 C6_21 H6_21 118.1 . . ?
C1_21 C6_21 H6_21 118.1 . . ?
C1_21 C7_21 H7A_21 109.5 . . ?
C1_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C1_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C3_21 C8_21 H8A_21 109.5 . . ?
C3_21 C8_21 H8B_21 109.5 . . ?
H8A_21 C8_21 H8B_21 109.5 . . ?
C3_21 C8_21 H8C_21 109.5 . . ?
H8A_21 C8_21 H8C_21 109.5 . . ?
H8B_21 C8_21 H8C_21 109.5 . . ?
C5_21 C9_21 H9A_21 109.5 . . ?
C5_21 C9_21 H9B_21 109.5 . . ?
H9A_21 C9_21 H9B_21 109.5 . . ?
C5_21 C9_21 H9C_21 109.5 . . ?
H9A_21 C9_21 H9C_21 109.5 . . ?
H9B_21 C9_21 H9C_21 109.5 . . ?
C37_21 C32_21 C33_21 115.6(8) . . ?
C37_21 C32_21 B2_21 124.6(12) . . ?
C33_21 C32_21 B2_21 119.3(11) . . ?
C34_21 C33_21 C32_21 121.2(7) . . ?
C34_21 C33_21 C38_21 117.4(9) . . ?
C32_21 C33_21 C38_21 121.4(9) . . ?
C33_21 C34_21 C35_21 122.5(8) . . ?
C33_21 C34_21 H34_21 118.8 . . ?
C35_21 C34_21 H34_21 118.8 . . ?
C36_21 C35_21 C34_21 116.8(9) . . ?
C36_21 C35_21 C39_21 118.2(12) . . ?
C34_21 C35_21 C39_21 125.0(13) . . ?
C35_21 C36_21 C37_21 123.2(8) . . ?
C35_21 C36_21 H36_21 118.4 . . ?
C37_21 C36_21 H36_21 118.4 . . ?
C36_21 C37_21 C40_21 116.8(11) . . ?
C36_21 C37_21 C32_21 120.5(9) . . ?
C40_21 C37_21 C32_21 122.6(12) . . ?
C33_21 C38_21 H38A_21 109.5 . . ?
C33_21 C38_21 H38B_21 109.5 . . ?
H38A_21 C38_21 H38B_21 109.5 . . ?
C33_21 C38_21 H38C_21 109.5 . . ?
H38A_21 C38_21 H38C_21 109.5 . . ?
H38B_21 C38_21 H38C_21 109.5 . . ?
C35_21 C39_21 H39A_21 109.5 . . ?
C35_21 C39_21 H39B_21 109.5 . . ?
H39A_21 C39_21 H39B_21 109.5 . . ?
C35_21 C39_21 H39C_21 109.5 . . ?
H39A_21 C39_21 H39C_21 109.5 . . ?
H39B_21 C39_21 H39C_21 109.5 . . ?
C37_21 C40_21 H40A_21 109.5 . . ?
C37_21 C40_21 H40B_21 109.5 . . ?
H40A_21 C40_21 H40B_21 109.5 . . ?
C37_21 C40_21 H40C_21 109.5 . . ?
H40A_21 C40_21 H40C_21 109.5 . . ?
H40B_21 C40_21 H40C_21 109.5 . . ?
C1_3 O1_3 C4_3 108.1(13) . . ?
O1_3 C1_3 C2_3 107.2(12) . . ?
O1_3 C1_3 H1A_3 110.3 . . ?
C2_3 C1_3 H1A_3 110.3 . . ?
O1_3 C1_3 H1B_3 110.3 . . ?
C2_3 C1_3 H1B_3 110.3 . . ?
H1A_3 C1_3 H1B_3 108.5 . . ?
C1_3 C2_3 C3_3 105.4(11) . . ?
C1_3 C2_3 H2A_3 110.7 . . ?
C3_3 C2_3 H2A_3 110.6 . . ?
C1_3 C2_3 H2B_3 110.7 . . ?
C3_3 C2_3 H2B_3 110.7 . . ?
H2A_3 C2_3 H2B_3 108.8 . . ?
C2_3 C3_3 C4_3 104.8(11) . . ?
C2_3 C3_3 H3A_3 110.8 . . ?
C4_3 C3_3 H3A_3 110.8 . . ?
C2_3 C3_3 H3B_3 110.8 . . ?
C4_3 C3_3 H3B_3 110.8 . . ?
H3A_3 C3_3 H3B_3 108.9 . . ?
O1_3 C4_3 C3_3 104.9(12) . . ?
O1_3 C4_3 H4A_3 110.8 . . ?
C3_3 C4_3 H4A_3 110.8 . . ?
O1_3 C4_3 H4B_3 110.8 . . ?
C3_3 C4_3 H4B_3 110.8 . . ?
H4A_3 C4_3 H4B_3 108.8 . . ?
C4_4 O1_4 C1_4 107.4(15) . . ?
O1_4 C1_4 C2_4 105.6(16) . . ?
O1_4 C1_4 H1A_4 110.6 . . ?
C2_4 C1_4 H1A_4 110.6 . . ?
O1_4 C1_4 H1B_4 110.6 . . ?
C2_4 C1_4 H1B_4 110.6 . . ?
H1A_4 C1_4 H1B_4 108.7 . . ?
C3_4 C2_4 C1_4 102.7(15) . . ?
C3_4 C2_4 H2A_4 111.3 . . ?
C1_4 C2_4 H2A_4 111.2 . . ?
C3_4 C2_4 H2B_4 111.2 . . ?
C1_4 C2_4 H2B_4 111.2 . . ?
H2A_4 C2_4 H2B_4 109.1 . . ?
C2_4 C3_4 C4_4 103.8(14) . . ?
C2_4 C3_4 H3A_4 111.1 . . ?
C4_4 C3_4 H3A_4 111.0 . . ?
C2_4 C3_4 H3B_4 110.9 . . ?
C4_4 C3_4 H3B_4 111.0 . . ?
H3A_4 C3_4 H3B_4 109.0 . . ?
O1_4 C4_4 C3_4 108.8(13) . . ?
O1_4 C4_4 H4A_4 109.9 . . ?
C3_4 C4_4 H4A_4 110.0 . . ?
O1_4 C4_4 H4B_4 109.9 . . ?
C3_4 C4_4 H4B_4 109.9 . . ?
H4A_4 C4_4 H4B_4 108.3 . . ?
C1_5 O1_5 C4_5 111.0(11) . . ?
O1_5 C1_5 C2_5 106.5(12) . . ?
O1_5 C1_5 H1A_5 110.4 . . ?
C2_5 C1_5 H1A_5 110.4 . . ?
O1_5 C1_5 H1B_5 110.4 . . ?
C2_5 C1_5 H1B_5 110.4 . . ?
H1A_5 C1_5 H1B_5 108.6 . . ?
C3_5 C2_5 C1_5 98.3(12) . . ?
C3_5 C2_5 H2A_5 112.1 . . ?
C1_5 C2_5 H2A_5 112.1 . . ?
C3_5 C2_5 H2B_5 112.1 . . ?
C1_5 C2_5 H2B_5 112.1 . . ?
H2A_5 C2_5 H2B_5 109.8 . . ?
C4_5 C3_5 C2_5 106.4(12) . . ?
C4_5 C3_5 H3A_5 110.4 . . ?
C2_5 C3_5 H3A_5 110.4 . . ?
C4_5 C3_5 H3B_5 110.5 . . ?
C2_5 C3_5 H3B_5 110.5 . . ?
H3A_5 C3_5 H3B_5 108.6 . . ?
O1_5 C4_5 C3_5 104.1(11) . . ?
O1_5 C4_5 H4A_5 110.9 . . ?
C3_5 C4_5 H4A_5 110.9 . . ?
O1_5 C4_5 H4B_5 110.9 . . ?
C3_5 C4_5 H4B_5 110.9 . . ?
H4A_5 C4_5 H4B_5 109.0 . . ?
C1_6 O1_6 C4_6 101.2(16) . . ?
O1_6 C1_6 C2_6 106.4(15) . . ?
O1_6 C1_6 H1A_6 110.5 . . ?
C2_6 C1_6 H1A_6 110.4 . . ?
O1_6 C1_6 H1B_6 110.4 . . ?
C2_6 C1_6 H1B_6 110.5 . . ?
H1A_6 C1_6 H1B_6 108.6 . . ?
C1_6 C2_6 C3_6 104.2(12) . . ?
C1_6 C2_6 H2A_6 110.9 . . ?
C3_6 C2_6 H2A_6 110.9 . . ?
C1_6 C2_6 H2B_6 110.9 . . ?
C3_6 C2_6 H2B_6 110.9 . . ?
H2A_6 C2_6 H2B_6 108.9 . . ?
C4_6 C3_6 C2_6 103.8(13) . . ?
C4_6 C3_6 H3A_6 111.0 . . ?
C2_6 C3_6 H3A_6 111.0 . . ?
C4_6 C3_6 H3B_6 111.0 . . ?
C2_6 C3_6 H3B_6 111.0 . . ?
H3A_6 C3_6 H3B_6 109.0 . . ?
O1_6 C4_6 C3_6 104.1(16) . . ?
O1_6 C4_6 H4A_6 110.9 . . ?
C3_6 C4_6 H4A_6 110.9 . . ?
O1_6 C4_6 H4B_6 111.0 . . ?
C3_6 C4_6 H4B_6 110.9 . . ?
H4A_6 C4_6 H4B_6 109.0 . . ?
C4_7 O1_7 C1_7 112.8(13) . . ?
O1_7 C1_7 C2_7 106.6(12) . . ?
O1_7 C1_7 H1A_7 110.4 . . ?
C2_7 C1_7 H1A_7 110.4 . . ?
O1_7 C1_7 H1B_7 110.4 . . ?
C2_7 C1_7 H1B_7 110.4 . . ?
H1A_7 C1_7 H1B_7 108.6 . . ?
C3_7 C2_7 C1_7 104.0(12) . . ?
C3_7 C2_7 H2A_7 111.0 . . ?
C1_7 C2_7 H2A_7 111.0 . . ?
C3_7 C2_7 H2B_7 110.9 . . ?
C1_7 C2_7 H2B_7 110.9 . . ?
H2A_7 C2_7 H2B_7 109.0 . . ?
C2_7 C3_7 C4_7 106.5(13) . . ?
C2_7 C3_7 H3A_7 110.4 . . ?
C4_7 C3_7 H3A_7 110.4 . . ?
C2_7 C3_7 H3B_7 110.4 . . ?
C4_7 C3_7 H3B_7 110.4 . . ?
H3A_7 C3_7 H3B_7 108.6 . . ?
O1_7 C4_7 C3_7 104.5(13) . . ?
O1_7 C4_7 H4A_7 110.9 . . ?
C3_7 C4_7 H4A_7 110.9 . . ?
O1_7 C4_7 H4B_7 110.9 . . ?
C3_7 C4_7 H4B_7 110.9 . . ?
H4A_7 C4_7 H4B_7 108.9 . . ?
C4_8 O1_8 C1_8 109.2(13) . . ?
O1_8 C1_8 C2_8 106.5(12) . . ?
O1_8 C1_8 H1A_8 110.4 . . ?
C2_8 C1_8 H1A_8 110.4 . . ?
O1_8 C1_8 H1B_8 110.4 . . ?
C2_8 C1_8 H1B_8 110.4 . . ?
H1A_8 C1_8 H1B_8 108.6 . . ?
C3_8 C2_8 C1_8 103.6(13) . . ?
C3_8 C2_8 H2A_8 111.0 . . ?
C1_8 C2_8 H2A_8 111.0 . . ?
C3_8 C2_8 H2B_8 111.0 . . ?
C1_8 C2_8 H2B_8 111.0 . . ?
H2A_8 C2_8 H2B_8 109.0 . . ?
C4_8 C3_8 C2_8 102.6(14) . . ?
C4_8 C3_8 H3A_8 111.3 . . ?
C2_8 C3_8 H3A_8 111.2 . . ?
C4_8 C3_8 H3B_8 111.2 . . ?
C2_8 C3_8 H3B_8 111.2 . . ?
H3A_8 C3_8 H3B_8 109.2 . . ?
O1_8 C4_8 C3_8 106.7(13) . . ?
O1_8 C4_8 H4A_8 110.4 . . ?
C3_8 C4_8 H4A_8 110.4 . . ?
O1_8 C4_8 H4B_8 110.4 . . ?
C3_8 C4_8 H4B_8 110.4 . . ?
H4A_8 C4_8 H4B_8 108.6 . . ?

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
C7_1 C2_1 C3_1 C4_1 -0.6(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 176.9(4) . . . . ?
C7_1 C2_1 C1_1 C50_1 -146.5(3) . . . . ?
C3_1 C2_1 C1_1 C50_1 36.0(5) . . . . ?
C7_1 C2_1 C1_1 C26_1 88.0(4) . . . . ?
C3_1 C2_1 C1_1 C26_1 -89.5(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.3(6) . . . . ?
C3_1 C4_1 C5_1 B1_1 177.8(4) . . . . ?
C8_1 B1_1 C5_1 C6_1 -160.0(4) . . . . ?
C17_1 B1_1 C5_1 C6_1 21.2(6) . . . . ?
C8_1 B1_1 C5_1 C4_1 22.0(5) . . . . ?
C17_1 B1_1 C5_1 C4_1 -156.7(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.2(6) . . . . ?
B1_1 C5_1 C6_1 C7_1 -179.2(4) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.8(6) . . . . ?
C3_1 C2_1 C7_1 C6_1 -0.9(6) . . . . ?
C1_1 C2_1 C7_1 C6_1 -178.5(3) . . . . ?
C5_1 B1_1 C8_1 C9_1 62.2(5) . . . . ?
C17_1 B1_1 C8_1 C9_1 -119.1(4) . . . . ?
C5_1 B1_1 C8_1 C13_1 -113.4(4) . . . . ?
C17_1 B1_1 C8_1 C13_1 65.3(5) . . . . ?
C13_1 C8_1 C9_1 C10_1 -0.3(6) . . . . ?
B1_1 C8_1 C9_1 C10_1 -176.0(4) . . . . ?
C13_1 C8_1 C9_1 C14_1 179.3(5) . . . . ?
B1_1 C8_1 C9_1 C14_1 3.6(7) . . . . ?
C8_1 C9_1 C10_1 C11_1 -1.8(7) . . . . ?
C14_1 C9_1 C10_1 C11_1 178.7(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 2.4(7) . . . . ?
C9_1 C10_1 C11_1 C15_1 -175.7(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.1(6) . . . . ?
C15_1 C11_1 C12_1 C13_1 177.0(4) . . . . ?
C11_1 C12_1 C13_1 C8_1 -0.9(6) . . . . ?
C11_1 C12_1 C13_1 C16_1 174.2(4) . . . . ?
C9_1 C8_1 C13_1 C12_1 1.5(6) . . . . ?
B1_1 C8_1 C13_1 C12_1 177.2(4) . . . . ?
C9_1 C8_1 C13_1 C16_1 -173.4(4) . . . . ?
B1_1 C8_1 C13_1 C16_1 2.3(6) . . . . ?
C5_1 B1_1 C17_1 C18_1 53.6(5) . . . . ?
C8_1 B1_1 C17_1 C18_1 -125.1(4) . . . . ?
C5_1 B1_1 C17_1 C22_1 -126.3(4) . . . . ?
C8_1 B1_1 C17_1 C22_1 55.1(5) . . . . ?
C22_1 C17_1 C18_1 C19_1 -1.1(5) . . . . ?
B1_1 C17_1 C18_1 C19_1 179.1(3) . . . . ?
C22_1 C17_1 C18_1 C23_1 -178.4(4) . . . . ?
B1_1 C17_1 C18_1 C23_1 1.8(6) . . . . ?
C17_1 C18_1 C19_1 C20_1 1.0(6) . . . . ?
C23_1 C18_1 C19_1 C20_1 178.5(4) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.1(6) . . . . ?
C18_1 C19_1 C20_1 C24_1 -178.4(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 -1.2(6) . . . . ?
C24_1 C20_1 C21_1 C22_1 177.2(4) . . . . ?
C20_1 C21_1 C22_1 C17_1 1.2(6) . . . . ?
C20_1 C21_1 C22_1 C25_1 -179.5(4) . . . . ?
C18_1 C17_1 C22_1 C21_1 0.0(5) . . . . ?
B1_1 C17_1 C22_1 C21_1 179.8(3) . . . . ?
C18_1 C17_1 C22_1 C25_1 -179.3(4) . . . . ?
B1_1 C17_1 C22_1 C25_1 0.6(6) . . . . ?
C2_1 C1_1 C26_1 C27_1 20.4(5) . . . . ?
C50_1 C1_1 C26_1 C27_1 -105.0(4) . . . . ?
C2_1 C1_1 C26_1 C31_1 -162.3(3) . . . . ?
C50_1 C1_1 C26_1 C31_1 72.4(4) . . . . ?
C31_1 C26_1 C27_1 C28_1 -3.1(6) . . . . ?
C1_1 C26_1 C27_1 C28_1 174.3(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 3.8(6) . . . . ?
C27_1 C28_1 C29_1 C30_1 -0.8(6) . . . . ?
C27_1 C28_1 C29_1 B2_21 179.3(8) . . . . ?
C27_1 C28_1 C29_1 B2_2 -173.3(16) . . . . ?
C28_1 C29_1 C30_1 C31_1 -2.9(6) . . . . ?
B2_21 C29_1 C30_1 C31_1 177.0(8) . . . . ?
B2_2 C29_1 C30_1 C31_1 168.4(17) . . . . ?
C29_1 C30_1 C31_1 C26_1 3.6(5) . . . . ?
C27_1 C26_1 C31_1 C30_1 -0.6(5) . . . . ?
C1_1 C26_1 C31_1 C30_1 -178.1(3) . . . . ?
C2_1 C1_1 C50_1 C55_1 81.8(4) . . . . ?
C26_1 C1_1 C50_1 C55_1 -152.2(3) . . . . ?
C2_1 C1_1 C50_1 C51_1 -94.8(4) . . . . ?
C26_1 C1_1 C50_1 C51_1 31.1(4) . . . . ?
C55_1 C50_1 C51_1 C52_1 -1.0(5) . . . . ?
C1_1 C50_1 C51_1 C52_1 175.7(3) . . . . ?
C50_1 C51_1 C52_1 C53_1 0.4(6) . . . . ?
C51_1 C52_1 C53_1 C54_1 0.4(6) . . . . ?
C51_1 C52_1 C53_1 B3_1 -178.4(4) . . . . ?
C65_1 B3_1 C53_1 C54_1 16.3(6) . . . . ?
C56_1 B3_1 C53_1 C54_1 -162.9(4) . . . . ?
C65_1 B3_1 C53_1 C52_1 -165.1(4) . . . . ?
C56_1 B3_1 C53_1 C52_1 15.7(5) . . . . ?
C52_1 C53_1 C54_1 C55_1 -0.4(6) . . . . ?
B3_1 C53_1 C54_1 C55_1 178.3(4) . . . . ?
C53_1 C54_1 C55_1 C50_1 -0.3(7) . . . . ?
C51_1 C50_1 C55_1 C54_1 1.0(6) . . . . ?
C1_1 C50_1 C55_1 C54_1 -175.8(4) . . . . ?
C53_1 B3_1 C56_1 C61_1 -115.1(4) . . . . ?
C65_1 B3_1 C56_1 C61_1 65.7(5) . . . . ?
C53_1 B3_1 C56_1 C57_1 59.2(5) . . . . ?
C65_1 B3_1 C56_1 C57_1 -120.0(4) . . . . ?
C61_1 C56_1 C57_1 C58_1 -0.4(6) . . . . ?
B3_1 C56_1 C57_1 C58_1 -174.8(4) . . . . ?
C61_1 C56_1 C57_1 C62_1 -179.1(4) . . . . ?
B3_1 C56_1 C57_1 C62_1 6.5(6) . . . . ?
C56_1 C57_1 C58_1 C59_1 1.3(6) . . . . ?
C62_1 C57_1 C58_1 C59_1 -179.9(4) . . . . ?
C57_1 C58_1 C59_1 C60_1 -0.8(6) . . . . ?
C57_1 C58_1 C59_1 C63_1 177.4(4) . . . . ?
C58_1 C59_1 C60_1 C61_1 -0.7(6) . . . . ?
C63_1 C59_1 C60_1 C61_1 -179.0(4) . . . . ?
C59_1 C60_1 C61_1 C56_1 1.6(6) . . . . ?
C59_1 C60_1 C61_1 C64_1 -179.7(4) . . . . ?
C57_1 C56_1 C61_1 C60_1 -1.0(5) . . . . ?
B3_1 C56_1 C61_1 C60_1 173.5(3) . . . . ?
C57_1 C56_1 C61_1 C64_1 -179.7(4) . . . . ?
B3_1 C56_1 C61_1 C64_1 -5.2(6) . . . . ?
C53_1 B3_1 C65_1 C70_1 60.7(6) . . . . ?
C56_1 B3_1 C65_1 C70_1 -120.1(4) . . . . ?
C53_1 B3_1 C65_1 C66_1 -120.0(4) . . . . ?
C56_1 B3_1 C65_1 C66_1 59.2(5) . . . . ?
C70_1 C65_1 C66_1 C67_1 0.8(6) . . . . ?
B3_1 C65_1 C66_1 C67_1 -178.6(4) . . . . ?
C70_1 C65_1 C66_1 C71_1 -177.1(4) . . . . ?
B3_1 C65_1 C66_1 C71_1 3.6(6) . . . . ?
C65_1 C66_1 C67_1 C68_1 1.3(6) . . . . ?
C71_1 C66_1 C67_1 C68_1 179.3(4) . . . . ?
C66_1 C67_1 C68_1 C69_1 -3.3(7) . . . . ?
C66_1 C67_1 C68_1 C72_1 178.4(5) . . . . ?
C67_1 C68_1 C69_1 C70_1 3.3(8) . . . . ?
C72_1 C68_1 C69_1 C70_1 -178.4(6) . . . . ?
C68_1 C69_1 C70_1 C65_1 -1.3(8) . . . . ?
C68_1 C69_1 C70_1 C73_1 177.7(5) . . . . ?
C66_1 C65_1 C70_1 C69_1 -0.8(6) . . . . ?
B3_1 C65_1 C70_1 C69_1 178.6(4) . . . . ?
C66_1 C65_1 C70_1 C73_1 -179.7(5) . . . . ?
B3_1 C65_1 C70_1 C73_1 -0.4(7) . . . . ?
C28_1 C29_1 B2_2 C32_2 22(4) . . . . ?
C30_1 C29_1 B2_2 C32_2 -150(2) . . . . ?
C28_1 C29_1 B2_2 C2_2 -174.3(13) . . . . ?
C30_1 C29_1 B2_2 C2_2 14(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C7_2 C1_2 C2_2 C3_2 -174.1(16) . . . . ?
C6_2 C1_2 C2_2 B2_2 -176(2) . . . . ?
C7_2 C1_2 C2_2 B2_2 10(3) . . . . ?
C32_2 B2_2 C2_2 C3_2 -128(3) . . . . ?
C29_1 B2_2 C2_2 C3_2 68(3) . . . . ?
C32_2 B2_2 C2_2 C1_2 47(4) . . . . ?
C29_1 B2_2 C2_2 C1_2 -116.3(15) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
B2_2 C2_2 C3_2 C4_2 176(2) . . . . ?
C1_2 C2_2 C3_2 C8_2 178.9(14) . . . . ?
B2_2 C2_2 C3_2 C8_2 -6(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C8_2 C3_2 C4_2 C5_2 -178.9(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C9_2 177.9(18) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C9_2 C5_2 C6_2 C1_2 -178(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C7_2 C1_2 C6_2 C5_2 174.7(15) . . . . ?
C2_2 B2_2 C32_2 C33_2 -112(3) . . . . ?
C29_1 B2_2 C32_2 C33_2 50(4) . . . . ?
C2_2 B2_2 C32_2 C37_2 70(4) . . . . ?
C29_1 B2_2 C32_2 C37_2 -128(3) . . . . ?
C37_2 C32_2 C33_2 C34_2 0.0 . . . . ?
B2_2 C32_2 C33_2 C34_2 -178(2) . . . . ?
C37_2 C32_2 C33_2 C38_2 -176(2) . . . . ?
B2_2 C32_2 C33_2 C38_2 6(3) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.0 . . . . ?
C38_2 C33_2 C34_2 C35_2 176(2) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.0 . . . . ?
C33_2 C34_2 C35_2 C39_2 179(3) . . . . ?
C34_2 C35_2 C36_2 C37_2 0.0 . . . . ?
C39_2 C35_2 C36_2 C37_2 -179(4) . . . . ?
C35_2 C36_2 C37_2 C32_2 0.0 . . . . ?
C35_2 C36_2 C37_2 C40_2 177(3) . . . . ?
C33_2 C32_2 C37_2 C36_2 0.0 . . . . ?
B2_2 C32_2 C37_2 C36_2 178(2) . . . . ?
C33_2 C32_2 C37_2 C40_2 -177(3) . . . . ?
B2_2 C32_2 C37_2 C40_2 1(3) . . . . ?
C28_1 C29_1 B2_21 C2_21 -150.4(10) . . . . ?
C30_1 C29_1 B2_21 C2_21 29.6(16) . . . . ?
C28_1 C29_1 B2_21 C32_21 24.0(16) . . . . ?
C30_1 C29_1 B2_21 C32_21 -156.0(9) . . . . ?
C6_21 C1_21 C2_21 C3_21 -2.2(12) . . . . ?
C7_21 C1_21 C2_21 C3_21 -177.8(8) . . . . ?
C6_21 C1_21 C2_21 B2_21 170.6(12) . . . . ?
C7_21 C1_21 C2_21 B2_21 -5.0(14) . . . . ?
C29_1 B2_21 C2_21 C1_21 -122.3(11) . . . . ?
C32_21 B2_21 C2_21 C1_21 63.6(18) . . . . ?
C29_1 B2_21 C2_21 C3_21 50.3(18) . . . . ?
C32_21 B2_21 C2_21 C3_21 -123.8(12) . . . . ?
C1_21 C2_21 C3_21 C4_21 1.0(12) . . . . ?
B2_21 C2_21 C3_21 C4_21 -171.9(11) . . . . ?
C1_21 C2_21 C3_21 C8_21 -177.8(9) . . . . ?
B2_21 C2_21 C3_21 C8_21 9.3(16) . . . . ?
C2_21 C3_21 C4_21 C5_21 2.0(14) . . . . ?
C8_21 C3_21 C4_21 C5_21 -179.2(10) . . . . ?
C3_21 C4_21 C5_21 C6_21 -3.6(15) . . . . ?
C3_21 C4_21 C5_21 C9_21 -180.0(11) . . . . ?
C4_21 C5_21 C6_21 C1_21 2.4(17) . . . . ?
C9_21 C5_21 C6_21 C1_21 178.7(13) . . . . ?
C2_21 C1_21 C6_21 C5_21 0.5(17) . . . . ?
C7_21 C1_21 C6_21 C5_21 176.2(11) . . . . ?
C29_1 B2_21 C32_21 C37_21 -112.0(15) . . . . ?
C2_21 B2_21 C32_21 C37_21 62.4(17) . . . . ?
C29_1 B2_21 C32_21 C33_21 60.3(16) . . . . ?
C2_21 B2_21 C32_21 C33_21 -125.4(14) . . . . ?
C37_21 C32_21 C33_21 C34_21 -0.6(14) . . . . ?
B2_21 C32_21 C33_21 C34_21 -173.5(9) . . . . ?
C37_21 C32_21 C33_21 C38_21 -179.3(11) . . . . ?
B2_21 C32_21 C33_21 C38_21 7.7(15) . . . . ?
C32_21 C33_21 C34_21 C35_21 2.4(16) . . . . ?
C38_21 C33_21 C34_21 C35_21 -178.8(12) . . . . ?
C33_21 C34_21 C35_21 C36_21 -2.4(16) . . . . ?
C33_21 C34_21 C35_21 C39_21 178.8(13) . . . . ?
C34_21 C35_21 C36_21 C37_21 0.7(15) . . . . ?
C39_21 C35_21 C36_21 C37_21 179.6(14) . . . . ?
C35_21 C36_21 C37_21 C40_21 -176.7(15) . . . . ?
C35_21 C36_21 C37_21 C32_21 1.0(13) . . . . ?
C33_21 C32_21 C37_21 C36_21 -1.1(12) . . . . ?
B2_21 C32_21 C37_21 C36_21 171.4(11) . . . . ?
C33_21 C32_21 C37_21 C40_21 176.6(14) . . . . ?
B2_21 C32_21 C37_21 C40_21 -10.9(19) . . . . ?
C4_3 O1_3 C1_3 C2_3 -32(3) . . . . ?
O1_3 C1_3 C2_3 C3_3 21(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -4(3) . . . . ?
C1_3 O1_3 C4_3 C3_3 29(3) . . . . ?
C2_3 C3_3 C4_3 O1_3 -15(3) . . . . ?
C4_4 O1_4 C1_4 C2_4 29(5) . . . . ?
O1_4 C1_4 C2_4 C3_4 -35(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 27(5) . . . . ?
C1_4 O1_4 C4_4 C3_4 -11(6) . . . . ?
C2_4 C3_4 C4_4 O1_4 -11(6) . . . . ?
C4_5 O1_5 C1_5 C2_5 -21(3) . . . . ?
O1_5 C1_5 C2_5 C3_5 34(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -35(3) . . . . ?
C1_5 O1_5 C4_5 C3_5 -3(3) . . . . ?
C2_5 C3_5 C4_5 O1_5 25(3) . . . . ?
C4_6 O1_6 C1_6 C2_6 41(4) . . . . ?
O1_6 C1_6 C2_6 C3_6 -21(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 -7(5) . . . . ?
C1_6 O1_6 C4_6 C3_6 -45(3) . . . . ?
C2_6 C3_6 C4_6 O1_6 32(4) . . . . ?
C4_7 O1_7 C1_7 C2_7 5(4) . . . . ?
O1_7 C1_7 C2_7 C3_7 10(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 -21(4) . . . . ?
C1_7 O1_7 C4_7 C3_7 -18(4) . . . . ?
C2_7 C3_7 C4_7 O1_7 24(4) . . . . ?
C4_8 O1_8 C1_8 C2_8 -1(4) . . . . ?
O1_8 C1_8 C2_8 C3_8 21(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 -32(3) . . . . ?
C1_8 O1_8 C4_8 C3_8 -20(4) . . . . ?
C2_8 C3_8 C4_8 O1_8 32(4) . . . . ?


####################################################################### 
# 
# 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_CB-Mes-1
_database_code_depnum_ccdc_archive 'CCDC 2504659'
loop_
_audit_author_name
_audit_author_address
'Alexandra Friedrich '
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-02-23 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;

loop_
_audit_author_email
johannes.krebs@uni-wuerzburg.de
yufeng.zhang@uni-wuerzburg.de
alexandra.friedrich1@uni-wuerzburg.de
todd.marder@uni-wuerzburg.de

_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_creation_date             2026-02-03
_shelx_SHELXL_version_number     2025/1
_chemical_formula_moiety         'C73 H78 B3, C20 H40 K O8, 4.5(C4 H8 O)'
_chemical_formula_sum            'C111 H154 B3 K O12.50'
_chemical_formula_weight         1759.86
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   12.8289(2)
_cell_length_b                   13.7960(3)
_cell_length_c                   29.2020(5)
_cell_angle_alpha                85.135(2)
_cell_angle_beta                 87.8240(10)
_cell_angle_gamma                82.0000(10)
_cell_volume                     5097.86(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18273
_cell_measurement_theta_min      3.0260
_cell_measurement_theta_max      67.3550

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0570
0 2 -1 0.0717
1 0 -2 0.0785
-1 0 2 0.0453
1 0 2 0.0590
-1 0 -2 0.0229

_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.930
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     21.00  61.00   0.50    5.21    --   60.18-125.00  60.00   80
  2  ω     39.00  66.00   0.50    5.21    --   60.18  15.00-180.00   54
  3  ω     20.00  55.00   0.50    5.21    --   60.18 -95.00  60.00   70
  4  ω    -84.00 -28.00   0.50    5.21    --  -61.85 125.00 150.00  112
  5  ω    -58.00 -31.00   0.50    5.21    --  -61.85 125.00 -30.00   54
  6  ω    -67.00 -26.00   0.50    5.21    --  -61.85 125.00-150.00   82
  7  ω    -68.00 -26.00   0.50    5.21    --  -61.85 125.00 -90.00   84
  8  ω    -77.00 -28.00   0.50    5.21    --  -71.97 125.00  30.00   98
  9  ω    -62.00 -27.00   0.50    5.21    --  -71.97 125.00  90.00   70
 10  ω     55.00 118.00   0.50    5.21    --   73.07  15.00-120.00  126
 11  ω     48.00 112.00   0.50    5.21    --   73.64  15.00 -60.00  128
 12  ω     34.00  60.00   0.50    5.21    --   73.64 -95.00 -90.00   52
 13  ω     38.00  65.00   0.50    5.21    --   73.64 -95.00 -60.00   54
 14  ω     54.00 122.00   0.50    5.21    --   73.64  15.00   0.00  136
 15  ω    -97.00 -38.00   0.50    5.21    --  -78.82 119.00 135.37  118
 16  ω    -95.00 -47.00   0.50    5.21    --  -78.82 114.00   2.20   96
 17  ω    -97.00 -46.00   0.50    5.21    --  -78.82 115.00 -90.33  102
 18  ω    -97.00 -43.00   0.50    5.21    --  -78.82 116.00  69.09  108
 19  ω     75.00 101.00   0.50    5.21    --   82.08-125.00  90.00   52
 20  ω     41.00 101.00   0.50    5.21    --   82.08-125.00 -90.00  120
 21  ω     45.00 100.00   0.50    5.21    --   82.08-125.00  30.00  110
 22  ω     69.00 101.00   0.50    5.21    --   82.08-125.00 120.00   64
 23  ω     76.00 101.00   0.50    5.21    --   82.08-125.00-120.00   50
 24  ω     65.00 130.00   0.50    5.21    --   82.08  15.00 120.00  130
 25  ω     57.00 127.00   0.50    5.21    --   82.08  15.00  60.00  140
 26  ω     44.00 100.00   0.50    5.21    --   82.08-125.00-180.00  112
 27  ω     64.00 124.00   0.50    5.21    --   82.08  15.00-180.00  120
 28  ω     39.00 101.00   0.50    5.21    --   82.08-125.00  60.00  124
 29  ω     71.00 101.00   0.50    5.21    --   82.08-125.00 -60.00   60
 30  ω     39.00  64.00   0.50    5.21    --   82.08-125.00 -60.00   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0369163000
_diffrn_orient_matrix_UB_12      0.0818268000
_diffrn_orient_matrix_UB_13      0.0255396000
_diffrn_orient_matrix_UB_21      0.0557841000
_diffrn_orient_matrix_UB_22      -0.0779335000
_diffrn_orient_matrix_UB_23      0.0350990000
_diffrn_orient_matrix_UB_31      0.1011980000
_diffrn_orient_matrix_UB_32      -0.0054059000
_diffrn_orient_matrix_UB_33      -0.0303488000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            57665
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             18462
_reflns_number_gt                11785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2025/1 (Sheldrick, 2025)'

_refine_special_details          
;
 A low-resolution reflection affected by beamstop [0 0 3] was removed from 
 the refinement. Reflection [1 17 5] was removed as outlier. 
 All the THF molecules, both bonded to the potassium cation or present in the
 cavities of the structure, were disordered and refined by modelling two or
 three parts. In the case of three parts, the sum of occupancies was
 constrained to full occupancy and, hence, free-Variables 7, 8, 9 / 10, 11, 12
 / 13, 14, 15 were were each added to the value of 1 using SUMP command.
 Due to the severe disorder of THF, and a diffuse contribution of the
 disordered solvent THF molecules to the electron density distribution,
 several constraints and restraints were applied in their refinement.
 DFIX restraints with standard parameters were applied to the 1,2 and 1,3
 distances of all atoms in the class THF.
 The Uij displacement parameters of the atoms of the disordered THF
 molecules bonded to potassium, O1_3 > C4_3, O1_31 > C4_31, O1_5 > C4_6,
 O1_5 > C4_5, O1_51 > C4_51, O1_6 > C4_6 were restrained for each molecule
 with similarity restraint SIMU.
 The displacement parameters of the atoms of all except one disordered THF
 molecules in the cavities, O1_4 > and C4_41, O1_8 > C4_16, O1_10 > C4_15 were
 constrained to the same values with EADP keyword.
 Atoms of the disordered THF molecules in the cavities with residues 7 - 16,
 were refined with isotropic displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1875P)²+0.9466P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18462
_refine_ls_number_parameters     1306
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.3012
_refine_ls_wR_factor_gt          0.2719
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.061
_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_
_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
B3_1 B 0.2719(3) 0.8234(3) 0.57465(13) 0.0593(9) Uani 1 1 d . . . . .
C1_1 C 0.4514(2) 0.6316(2) 0.74736(10) 0.0483(7) Uani 1 1 d . . . . .
C2_1 C 0.5578(2) 0.5807(2) 0.74747(10) 0.0477(7) Uani 1 1 d . . . . .
C3_1 C 0.6373(2) 0.6064(2) 0.71474(11) 0.0540(8) Uani 1 1 d . . . . .
H3_1 H 0.621951 0.662954 0.693953 0.065 Uiso 1 1 calc R U . . .
C4_1 C 0.7348(2) 0.5518(2) 0.71248(12) 0.0548(8) Uani 1 1 d . . . . .
H4_1 H 0.784191 0.571651 0.689750 0.066 Uiso 1 1 calc R U . . .
C5_1 C 0.7655(2) 0.4675(2) 0.74231(11) 0.0523(7) Uani 1 1 d . . . . .
C6_1 C 0.6885(2) 0.4452(2) 0.77580(11) 0.0503(7) Uani 1 1 d . . . . .
H6_1 H 0.705148 0.390464 0.797519 0.060 Uiso 1 1 calc R U . . .
C7_1 C 0.5909(2) 0.4989(2) 0.77840(11) 0.0494(7) Uani 1 1 d . . . . .
H7_1 H 0.543069 0.480402 0.802115 0.059 Uiso 1 1 calc R U . . .
C8_1 C 0.9546(3) 0.4235(2) 0.69797(13) 0.0594(8) Uani 1 1 d . . . . .
C9_1 C 0.9333(3) 0.4128(3) 0.65199(14) 0.0703(10) Uani 1 1 d . . . . .
C10_1 C 1.0090(4) 0.4278(3) 0.61710(16) 0.0832(12) Uani 1 1 d . . . . .
H10_1 H 0.995572 0.416456 0.586364 0.100 Uiso 1 1 calc R U . . .
C11_1 C 1.1040(3) 0.4594(3) 0.62715(19) 0.0828(14) Uani 1 1 d . . . . .
C12_1 C 1.1220(3) 0.4740(3) 0.67097(18) 0.0792(13) Uani 1 1 d . . . . .
H12_1 H 1.185565 0.497433 0.677526 0.095 Uiso 1 1 calc R U . . .
C13_1 C 1.0515(3) 0.4562(3) 0.70712(15) 0.0661(10) Uani 1 1 d . . . . .
C14_1 C 0.8313(3) 0.3778(3) 0.63825(14) 0.0777(11) Uani 1 1 d . . . . .
H14A_1 H 0.781543 0.378797 0.664553 0.117 Uiso 1 1 calc R U . . .
H14B_1 H 0.847129 0.310746 0.628769 0.117 Uiso 1 1 calc R U . . .
H14C_1 H 0.800240 0.421488 0.612661 0.117 Uiso 1 1 calc R U . . .
C15_1 C 1.1861(4) 0.4735(4) 0.5891(2) 0.118(2) Uani 1 1 d . . . . .
H15A_1 H 1.231204 0.520540 0.597659 0.177 Uiso 1 1 calc R U . . .
H15B_1 H 1.150802 0.498728 0.560465 0.177 Uiso 1 1 calc R U . . .
H15C_1 H 1.229281 0.410461 0.584621 0.177 Uiso 1 1 calc R U . . .
C16_1 C 1.0779(3) 0.4725(3) 0.75484(17) 0.0795(12) Uani 1 1 d . . . . .
H16A_1 H 1.092695 0.409061 0.772800 0.119 Uiso 1 1 calc R U . . .
H16B_1 H 1.018235 0.512450 0.769119 0.119 Uiso 1 1 calc R U . . .
H16C_1 H 1.140021 0.506698 0.754011 0.119 Uiso 1 1 calc R U . . .
C17_1 C 0.9044(2) 0.3202(3) 0.77955(13) 0.0574(8) Uani 1 1 d . . . . .
C18_1 C 0.9196(2) 0.2191(3) 0.77016(13) 0.0611(9) Uani 1 1 d . . . . .
C19_1 C 0.9374(3) 0.1463(3) 0.80585(16) 0.0722(11) Uani 1 1 d . . . . .
H19_1 H 0.945493 0.079638 0.798847 0.087 Uiso 1 1 calc R U . . .
C20_1 C 0.9441(3) 0.1665(3) 0.85142(15) 0.0735(11) Uani 1 1 d . . . . .
C21_1 C 0.9315(3) 0.2641(3) 0.86001(14) 0.0682(10) Uani 1 1 d . . . . .
H21_1 H 0.936771 0.280393 0.890721 0.082 Uiso 1 1 calc R U . . .
C22_1 C 0.9113(2) 0.3402(3) 0.82543(13) 0.0621(9) Uani 1 1 d . . . . .
C23_1 C 0.9092(3) 0.1904(3) 0.72262(14) 0.0713(10) Uani 1 1 d . . . . .
H23A_1 H 0.837173 0.211908 0.712476 0.107 Uiso 1 1 calc R U . . .
H23B_1 H 0.924989 0.118826 0.722388 0.107 Uiso 1 1 calc R U . . .
H23C_1 H 0.958754 0.221453 0.701769 0.107 Uiso 1 1 calc R U . . .
C24_1 C 0.9588(4) 0.0858(4) 0.88947(19) 0.1056(18) Uani 1 1 d . . . . .
H24A_1 H 0.962391 0.114402 0.918869 0.158 Uiso 1 1 calc R U . . .
H24B_1 H 1.024319 0.042300 0.883791 0.158 Uiso 1 1 calc R U . . .
H24C_1 H 0.899288 0.048107 0.890548 0.158 Uiso 1 1 calc R U . . .
C25_1 C 0.8980(3) 0.4436(3) 0.84063(14) 0.0718(10) Uani 1 1 d . . . . .
H25A_1 H 0.967097 0.461076 0.847215 0.108 Uiso 1 1 calc R U . . .
H25B_1 H 0.852788 0.447030 0.868414 0.108 Uiso 1 1 calc R U . . .
H25C_1 H 0.865637 0.489583 0.816103 0.108 Uiso 1 1 calc R U . . .
C26_1 C 0.3865(2) 0.6315(2) 0.78906(10) 0.0467(7) Uani 1 1 d . . . . .
C27_1 C 0.4276(2) 0.6284(2) 0.83332(10) 0.0491(7) Uani 1 1 d . . . . .
H27_1 H 0.501249 0.627426 0.836082 0.059 Uiso 1 1 calc R U . . .
C28_1 C 0.3652(2) 0.6265(2) 0.87269(11) 0.0516(7) Uani 1 1 d . . . . .
H28_1 H 0.397592 0.624038 0.901567 0.062 Uiso 1 1 calc R U . . .
C29_1 C 0.2545(2) 0.6282(2) 0.87183(11) 0.0538(8) Uani 1 1 d . . . . .
C30_1 C 0.2138(2) 0.6311(2) 0.82767(11) 0.0524(7) Uani 1 1 d . . . . .
H30_1 H 0.140228 0.631445 0.824989 0.063 Uiso 1 1 calc R U . . .
C31_1 C 0.2754(2) 0.6336(2) 0.78817(11) 0.0501(7) Uani 1 1 d . . . . .
H31_1 H 0.242760 0.636707 0.759320 0.060 Uiso 1 1 calc R U . . .
C32_1 C 0.2341(3) 0.6029(3) 0.96440(12) 0.0632(9) Uani 1 1 d . . . . .
C33_1 C 0.3048(3) 0.5170(3) 0.97601(13) 0.0670(9) Uani 1 1 d . . . . .
C34_1 C 0.3536(3) 0.5037(3) 1.01873(14) 0.0753(11) Uani 1 1 d . . . . .
H34_1 H 0.402304 0.446215 1.025256 0.090 Uiso 1 1 calc R U . . .
C35_1 C 0.3341(3) 0.5700(4) 1.05147(14) 0.0759(11) Uani 1 1 d . . . . .
C36_1 C 0.2619(3) 0.6531(4) 1.04081(13) 0.0788(12) Uani 1 1 d . . . . .
H36_1 H 0.245515 0.699364 1.063201 0.095 Uiso 1 1 calc R U . . .
C37_1 C 0.2130(3) 0.6711(3) 0.99896(13) 0.0716(10) Uani 1 1 d . . . . .
C38_1 C 0.3266(3) 0.4352(3) 0.94512(14) 0.0779(11) Uani 1 1 d . . . . .
H38A_1 H 0.284402 0.383145 0.955603 0.117 Uiso 1 1 calc R U . . .
H38B_1 H 0.401514 0.408758 0.945884 0.117 Uiso 1 1 calc R U . . .
H38C_1 H 0.308093 0.460009 0.913616 0.117 Uiso 1 1 calc R U . . .
C39_1 C 0.3852(4) 0.5531(4) 1.09721(15) 0.0973(15) Uani 1 1 d . . . . .
H39A_1 H 0.388990 0.616436 1.109491 0.146 Uiso 1 1 calc R U . . .
H39B_1 H 0.456393 0.517871 1.093610 0.146 Uiso 1 1 calc R U . . .
H39C_1 H 0.343556 0.513987 1.118483 0.146 Uiso 1 1 calc R U . . .
C40_1 C 0.1379(4) 0.7648(4) 0.99040(18) 0.1048(17) Uani 1 1 d . . . . .
H40A_1 H 0.133990 0.802622 1.017503 0.157 Uiso 1 1 calc R U . . .
H40B_1 H 0.067813 0.748862 0.984456 0.157 Uiso 1 1 calc R U . . .
H40C_1 H 0.163114 0.803831 0.963701 0.157 Uiso 1 1 calc R U . . .
C41_1 C 0.0600(3) 0.6510(3) 0.91036(12) 0.0599(8) Uani 1 1 d . . . . .
C42_1 C -0.0068(3) 0.5797(3) 0.92638(12) 0.0625(9) Uani 1 1 d . . . . .
C43_1 C -0.1146(3) 0.6017(3) 0.92111(15) 0.0736(10) Uani 1 1 d . . . . .
H43_1 H -0.158599 0.554983 0.932949 0.088 Uiso 1 1 calc R U . . .
C44_1 C -0.1599(3) 0.6877(3) 0.89964(17) 0.0822(12) Uani 1 1 d . . . . .
C45_1 C -0.0967(3) 0.7579(3) 0.88364(17) 0.0850(13) Uani 1 1 d . . . . .
H45_1 H -0.127761 0.818494 0.868825 0.102 Uiso 1 1 calc R U . . .
C46_1 C 0.0137(3) 0.7399(3) 0.88925(14) 0.0672(9) Uani 1 1 d . . . . .
C47_1 C 0.0390(3) 0.4791(3) 0.94505(13) 0.0689(10) Uani 1 1 d . . . . .
H47A_1 H -0.018072 0.441555 0.955627 0.103 Uiso 1 1 calc R U . . .
H47B_1 H 0.083908 0.484290 0.970880 0.103 Uiso 1 1 calc R U . . .
H47C_1 H 0.081004 0.445597 0.920869 0.103 Uiso 1 1 calc R U . . .
C48_1 C -0.2793(4) 0.7082(5) 0.8910(3) 0.143(3) Uani 1 1 d . . . . .
H48A_1 H -0.297770 0.662894 0.869544 0.214 Uiso 1 1 calc R U . . .
H48B_1 H -0.297458 0.776002 0.877906 0.214 Uiso 1 1 calc R U . . .
H48C_1 H -0.318433 0.698849 0.920182 0.214 Uiso 1 1 calc R U . . .
C49_1 C 0.0750(3) 0.8227(3) 0.87313(16) 0.0799(12) Uani 1 1 d . . . . .
H49A_1 H 0.068979 0.870444 0.896407 0.120 Uiso 1 1 calc R U . . .
H49B_1 H 0.046669 0.854911 0.844163 0.120 Uiso 1 1 calc R U . . .
H49C_1 H 0.149265 0.796389 0.868347 0.120 Uiso 1 1 calc R U . . .
C50_1 C 0.4058(2) 0.6782(2) 0.70446(10) 0.0485(7) Uani 1 1 d . . . . .
C51_1 C 0.3257(2) 0.7601(2) 0.70366(11) 0.0502(7) Uani 1 1 d . . . . .
H51_1 H 0.301751 0.786427 0.731811 0.060 Uiso 1 1 calc R U . . .
C52_1 C 0.2817(2) 0.8025(2) 0.66351(11) 0.0530(7) Uani 1 1 d . . . . .
H52_1 H 0.225942 0.855270 0.665079 0.064 Uiso 1 1 calc R U . . .
C53_1 C 0.3154(2) 0.7715(2) 0.62022(11) 0.0552(8) Uani 1 1 d . . . . .
C54_1 C 0.3967(3) 0.6910(3) 0.62086(11) 0.0605(9) Uani 1 1 d . . . . .
H54_1 H 0.423912 0.667771 0.592492 0.073 Uiso 1 1 calc R U . . .
C55_1 C 0.4378(3) 0.6451(2) 0.66112(11) 0.0546(8) Uani 1 1 d . . . . .
H55_1 H 0.489715 0.589083 0.659679 0.066 Uiso 1 1 calc R U . . .
C56_1 C 0.1564(3) 0.8814(3) 0.57373(11) 0.0623(9) Uani 1 1 d . . . . .
C57_1 C 0.0710(3) 0.8381(3) 0.59408(12) 0.0645(9) Uani 1 1 d . . . . .
C58_1 C -0.0297(3) 0.8926(3) 0.59582(13) 0.0762(11) Uani 1 1 d . . . . .
H58_1 H -0.086238 0.862076 0.609756 0.091 Uiso 1 1 calc R U . . .
C59_1 C -0.0496(3) 0.9892(3) 0.57797(14) 0.0813(12) Uani 1 1 d . . . . .
C60_1 C 0.0347(3) 1.0302(3) 0.55715(14) 0.0838(13) Uani 1 1 d . . . . .
H60_1 H 0.023325 1.096352 0.544425 0.101 Uiso 1 1 calc R U . . .
C61_1 C 0.1344(3) 0.9785(3) 0.55424(12) 0.0722(11) Uani 1 1 d . . . . .
C62_1 C 0.0811(3) 0.7314(3) 0.61334(14) 0.0747(10) Uani 1 1 d . . . . .
H62A_1 H 0.011950 0.708611 0.613869 0.112 Uiso 1 1 calc R U . . .
H62B_1 H 0.107334 0.725681 0.644661 0.112 Uiso 1 1 calc R U . . .
H62C_1 H 0.130368 0.691039 0.593894 0.112 Uiso 1 1 calc R U . . .
C63_1 C -0.1568(4) 1.0477(5) 0.5825(2) 0.117(2) Uani 1 1 d . . . . .
H63A_1 H -0.155270 1.095777 0.605259 0.175 Uiso 1 1 calc R U . . .
H63B_1 H -0.208198 1.003429 0.592584 0.175 Uiso 1 1 calc R U . . .
H63C_1 H -0.176878 1.081982 0.552747 0.175 Uiso 1 1 calc R U . . .
C64_1 C 0.2208(4) 1.0348(3) 0.53209(16) 0.0930(15) Uani 1 1 d . . . . .
H64A_1 H 0.264459 1.052263 0.556127 0.140 Uiso 1 1 calc R U . . .
H64B_1 H 0.188392 1.094732 0.514819 0.140 Uiso 1 1 calc R U . . .
H64C_1 H 0.264770 0.993418 0.511183 0.140 Uiso 1 1 calc R U . . .
C65_1 C 0.3483(3) 0.8139(3) 0.53072(12) 0.0647(9) Uani 1 1 d . . . . .
C66_1 C 0.3242(3) 0.7647(3) 0.49341(12) 0.0706(11) Uani 1 1 d . . . . .
C67_1 C 0.3961(4) 0.7516(4) 0.45673(13) 0.0834(13) Uani 1 1 d . . . . .
H67_1 H 0.379479 0.716817 0.431854 0.100 Uiso 1 1 calc R U . . .
C68_1 C 0.4925(3) 0.7887(4) 0.45589(14) 0.0899(15) Uani 1 1 d . . . . .
C69_1 C 0.5152(3) 0.8375(4) 0.49210(15) 0.0842(13) Uani 1 1 d . . . . .
H69_1 H 0.580339 0.863061 0.491631 0.101 Uiso 1 1 calc R U . . .
C70_1 C 0.4458(3) 0.8514(3) 0.53020(12) 0.0699(10) Uani 1 1 d . . . . .
C71_1 C 0.2230(3) 0.7195(3) 0.49284(14) 0.0800(11) Uani 1 1 d . . . . .
H71A_1 H 0.162860 0.769154 0.499147 0.120 Uiso 1 1 calc R U . . .
H71B_1 H 0.224873 0.664468 0.516453 0.120 Uiso 1 1 calc R U . . .
H71C_1 H 0.215758 0.695850 0.462573 0.120 Uiso 1 1 calc R U . . .
C72_1 C 0.5725(4) 0.7700(5) 0.41641(16) 0.121(2) Uani 1 1 d . . . . .
H72A_1 H 0.639316 0.736874 0.428768 0.182 Uiso 1 1 calc R U . . .
H72B_1 H 0.583750 0.832727 0.399914 0.182 Uiso 1 1 calc R U . . .
H72C_1 H 0.545728 0.728419 0.395244 0.182 Uiso 1 1 calc R U . . .
C73_1 C 0.4778(3) 0.9041(3) 0.56811(15) 0.0823(12) Uani 1 1 d . . . . .
H73A_1 H 0.502322 0.856710 0.593632 0.123 Uiso 1 1 calc R U . . .
H73B_1 H 0.417434 0.949204 0.578617 0.123 Uiso 1 1 calc R U . . .
H73C_1 H 0.534751 0.941503 0.557255 0.123 Uiso 1 1 calc R U . . .
B2_1 B 0.1838(3) 0.6271(3) 0.91586(14) 0.0584(9) Uani 1 1 d . . . . .
B1_1 B 0.8744(3) 0.4038(3) 0.73964(14) 0.0554(9) Uani 1 1 d . . . . .
K1_2 K 0.43305(6) 0.12646(5) 0.76360(3) 0.0648(2) Uani 1 1 d . . . . .
O1_2 O 0.4136(2) -0.07077(19) 0.78258(11) 0.0790(8) Uani 1 1 d . . . . .
C2_2 C 0.3752(4) -0.0939(3) 0.82798(17) 0.0897(13) Uani 1 1 d . . . . .
H2A_2 H 0.430122 -0.089795 0.850392 0.108 Uiso 1 1 calc R U . . .
H2B_2 H 0.357240 -0.161688 0.830916 0.108 Uiso 1 1 calc R U . . .
C3_2 C 0.2804(4) -0.0235(3) 0.83765(19) 0.0923(14) Uani 1 1 d . . . . .
H3A_2 H 0.229413 -0.021060 0.812838 0.111 Uiso 1 1 calc R U . . .
H3B_2 H 0.246193 -0.045046 0.866995 0.111 Uiso 1 1 calc R U . . .
C5_2 C 0.2217(4) 0.1432(3) 0.84892(19) 0.0955(15) Uani 1 1 d . . . . .
H5A_2 H 0.184947 0.123766 0.877967 0.115 Uiso 1 1 calc R U . . .
H5B_2 H 0.171595 0.147983 0.823603 0.115 Uiso 1 1 calc R U . . .
C6_2 C 0.2590(4) 0.2403(3) 0.85212(18) 0.0910(14) Uani 1 1 d . . . . .
H6A_2 H 0.199974 0.289386 0.861469 0.109 Uiso 1 1 calc R U . . .
H6B_2 H 0.314627 0.234318 0.875188 0.109 Uiso 1 1 calc R U . . .
C8_2 C 0.3355(3) 0.3629(3) 0.80579(15) 0.0709(10) Uani 1 1 d . . . . .
H8A_2 H 0.396924 0.359779 0.825663 0.085 Uiso 1 1 calc R U . . .
H8B_2 H 0.279017 0.412688 0.816747 0.085 Uiso 1 1 calc R U . . .
C9_2 C 0.3657(3) 0.3903(3) 0.75727(15) 0.0681(10) Uani 1 1 d . . . . .
H9A_2 H 0.306341 0.387109 0.737002 0.082 Uiso 1 1 calc R U . . .
H9B_2 H 0.383322 0.458189 0.754151 0.082 Uiso 1 1 calc R U . . .
C11_2 C 0.4944(3) 0.3513(3) 0.69976(14) 0.0704(10) Uani 1 1 d . . . . .
H11A_2 H 0.515487 0.417806 0.699073 0.085 Uiso 1 1 calc R U . . .
H11B_2 H 0.439268 0.352660 0.676813 0.085 Uiso 1 1 calc R U . . .
C12_2 C 0.5872(3) 0.2786(3) 0.68863(14) 0.0712(10) Uani 1 1 d . . . . .
H12A_2 H 0.618904 0.298852 0.658514 0.085 Uiso 1 1 calc R U . . .
H12B_2 H 0.640990 0.275445 0.712320 0.085 Uiso 1 1 calc R U . . .
C14_2 C 0.6345(3) 0.1145(3) 0.67094(16) 0.0769(11) Uani 1 1 d . . . . .
H14A_2 H 0.696578 0.108133 0.690676 0.092 Uiso 1 1 calc R U . . .
H14B_2 H 0.656519 0.135242 0.639153 0.092 Uiso 1 1 calc R U . . .
C15_2 C 0.5930(4) 0.0183(3) 0.67195(16) 0.0798(11) Uani 1 1 d . . . . .
H15A_2 H 0.528121 0.025881 0.653955 0.096 Uiso 1 1 calc R U . . .
H15B_2 H 0.645849 -0.030822 0.658124 0.096 Uiso 1 1 calc R U . . .
C17_2 C 0.5378(4) -0.1086(3) 0.72225(18) 0.0842(12) Uani 1 1 d . . . . .
H17A_2 H 0.595533 -0.158133 0.712155 0.101 Uiso 1 1 calc R U . . .
H17B_2 H 0.476579 -0.108999 0.702633 0.101 Uiso 1 1 calc R U . . .
C18_2 C 0.5081(3) -0.1328(3) 0.77155(17) 0.0827(12) Uani 1 1 d . . . . .
H18A_2 H 0.497025 -0.202511 0.776446 0.099 Uiso 1 1 calc R U . . .
H18B_2 H 0.565272 -0.122059 0.791616 0.099 Uiso 1 1 calc R U . . .
O16_2 O 0.57097(19) -0.01342(18) 0.71803(10) 0.0710(7) Uani 1 1 d . . . . .
O13_2 O 0.55393(19) 0.18533(17) 0.68717(9) 0.0669(6) Uani 1 1 d . . . . .
O10_2 O 0.45481(18) 0.32327(16) 0.74438(9) 0.0625(6) Uani 1 1 d . . . . .
O7_2 O 0.2996(2) 0.26968(19) 0.80785(10) 0.0768(7) Uani 1 1 d . . . . .
O4_2 O 0.3103(2) 0.0716(2) 0.84052(11) 0.0864(9) Uani 1 1 d . . . . .
O1_3 O 0.2803(4) 0.1330(4) 0.7023(2) 0.0914(17) Uani 0.644(9) 1 d D U P A 1
C1_3 C 0.2001(5) 0.0575(4) 0.7099(2) 0.0751(17) Uani 0.644(9) 1 d D U P A 1
H1A_3 H 0.235864 -0.009963 0.717490 0.090 Uiso 0.644(9) 1 calc R U P A 1
H1B_3 H 0.147035 0.075535 0.734347 0.090 Uiso 0.644(9) 1 calc R U P A 1
C2_3 C 0.1524(6) 0.0682(5) 0.6637(2) 0.0737(18) Uani 0.644(9) 1 d D U P A 1
H2A_3 H 0.079446 0.052237 0.666056 0.088 Uiso 0.644(9) 1 calc R U P A 1
H2B_3 H 0.194135 0.023792 0.642801 0.088 Uiso 0.644(9) 1 calc R U P A 1
C3_3 C 0.1535(6) 0.1745(5) 0.6459(3) 0.0717(18) Uani 0.644(9) 1 d D U P A 1
H3A_3 H 0.184369 0.178910 0.614290 0.086 Uiso 0.644(9) 1 calc R U P A 1
H3B_3 H 0.081128 0.210562 0.645517 0.086 Uiso 0.644(9) 1 calc R U P A 1
C4_3 C 0.2199(6) 0.2159(4) 0.6786(3) 0.0784(17) Uani 0.644(9) 1 d D U P A 1
H4A_3 H 0.266820 0.258513 0.661641 0.094 Uiso 0.644(9) 1 calc R U P A 1
H4B_3 H 0.174899 0.255039 0.700560 0.094 Uiso 0.644(9) 1 calc R U P A 1
O1_31 O 0.2507(8) 0.1243(7) 0.7245(4) 0.097(3) Uani 0.356(9) 1 d D U P A 2
C1_31 C 0.2688(10) 0.0511(7) 0.6889(5) 0.106(3) Uani 0.356(9) 1 d D U P A 2
H1A_31 H 0.269769 -0.016765 0.703104 0.127 Uiso 0.356(9) 1 calc R U P A 2
H1B_31 H 0.335874 0.056159 0.671538 0.127 Uiso 0.356(9) 1 calc R U P A 2
C2_31 C 0.1758(13) 0.0802(10) 0.6584(5) 0.104(4) Uani 0.356(9) 1 d D U P A 2
H2A_31 H 0.110491 0.060197 0.673075 0.125 Uiso 0.356(9) 1 calc R U P A 2
H2B_31 H 0.188043 0.052118 0.628226 0.125 Uiso 0.356(9) 1 calc R U P A 2
C3_31 C 0.1722(15) 0.1919(10) 0.6538(5) 0.098(4) Uani 0.356(9) 1 d D U P A 2
H3A_31 H 0.223449 0.212733 0.630003 0.117 Uiso 0.356(9) 1 calc R U P A 2
H3B_31 H 0.100875 0.225060 0.646030 0.117 Uiso 0.356(9) 1 calc R U P A 2
C4_31 C 0.2019(11) 0.2132(7) 0.7012(6) 0.098(3) Uani 0.356(9) 1 d D U P A 2
H4A_31 H 0.251047 0.262793 0.698618 0.118 Uiso 0.356(9) 1 calc R U P A 2
H4B_31 H 0.138162 0.239594 0.718696 0.118 Uiso 0.356(9) 1 calc R U P A 2
O1_5 O 0.5806(4) 0.0530(4) 0.8312(2) 0.0863(14) Uani 0.522(3) 1 d D U P A 1
C1_5 C 0.5592(7) 0.0783(7) 0.8776(3) 0.0890(18) Uani 0.522(3) 1 d D U P A 1
H1A_5 H 0.600376 0.030249 0.899369 0.107 Uiso 0.522(3) 1 calc R U P A 1
H1B_5 H 0.483408 0.079449 0.885629 0.107 Uiso 0.522(3) 1 calc R U P A 1
C2_5 C 0.5914(8) 0.1794(6) 0.8793(3) 0.093(2) Uani 0.522(3) 1 d D U P A 1
H2A_5 H 0.528770 0.229964 0.880630 0.112 Uiso 0.522(3) 1 calc R U P A 1
H2B_5 H 0.634540 0.181876 0.906493 0.112 Uiso 0.522(3) 1 calc R U P A 1
C3_5 C 0.6544(7) 0.1953(5) 0.8357(3) 0.084(2) Uani 0.522(3) 1 d D U P A 1
H3A_5 H 0.721795 0.218222 0.842171 0.101 Uiso 0.522(3) 1 calc R U P A 1
H3B_5 H 0.614663 0.244739 0.814055 0.101 Uiso 0.522(3) 1 calc R U P A 1
C4_5 C 0.6742(7) 0.0958(7) 0.8159(3) 0.0863(19) Uani 0.522(3) 1 d D U P A 1
H4A_5 H 0.680574 0.102896 0.781952 0.104 Uiso 0.522(3) 1 calc R U P A 1
H4B_5 H 0.738577 0.055902 0.828377 0.104 Uiso 0.522(3) 1 calc R U P A 1
O1_51 O 0.6217(15) 0.1309(10) 0.8022(4) 0.124(4) Uani 0.280(3) 1 d D U P A 2
C1_51 C 0.627(3) 0.1998(9) 0.8359(6) 0.124(4) Uani 0.280(3) 1 d D U P A 2
H1A_51 H 0.559851 0.244066 0.837749 0.149 Uiso 0.280(3) 1 calc R U P A 2
H1B_51 H 0.683989 0.240296 0.827117 0.149 Uiso 0.280(3) 1 calc R U P A 2
C2_51 C 0.650(2) 0.1437(13) 0.8817(5) 0.126(4) Uani 0.280(3) 1 d D U P A 2
H2A_51 H 0.597880 0.167803 0.905525 0.152 Uiso 0.280(3) 1 calc R U P A 2
H2B_51 H 0.721401 0.149350 0.891580 0.152 Uiso 0.280(3) 1 calc R U P A 2
C3_51 C 0.640(2) 0.0380(11) 0.8729(5) 0.124(4) Uani 0.280(3) 1 d D U P A 2
H3A_51 H 0.566468 0.023819 0.877784 0.148 Uiso 0.280(3) 1 calc R U P A 2
H3B_51 H 0.687126 -0.009633 0.892531 0.148 Uiso 0.280(3) 1 calc R U P A 2
C4_51 C 0.6746(19) 0.0376(10) 0.8220(6) 0.124(4) Uani 0.280(3) 1 d D U P A 2
H4A_51 H 0.751981 0.034020 0.818238 0.149 Uiso 0.280(3) 1 calc R U P A 2
H4B_51 H 0.651420 -0.018145 0.807729 0.149 Uiso 0.280(3) 1 calc R U P A 2
O1_6 O 0.5599(14) 0.1600(18) 0.8318(7) 0.133(5) Uani 0.198(3) 1 d D U P A 3
C1_6 C 0.5616(19) 0.138(3) 0.8804(7) 0.133(5) Uani 0.198(3) 1 d D U P A 3
H1A_6 H 0.509193 0.094053 0.890318 0.160 Uiso 0.198(3) 1 calc R U P A 3
H1B_6 H 0.544249 0.199606 0.896179 0.160 Uiso 0.198(3) 1 calc R U P A 3
C2_6 C 0.6718(19) 0.089(3) 0.8922(7) 0.134(5) Uani 0.198(3) 1 d D U P A 3
H2A_6 H 0.717643 0.138068 0.899068 0.161 Uiso 0.198(3) 1 calc R U P A 3
H2B_6 H 0.670334 0.039877 0.918808 0.161 Uiso 0.198(3) 1 calc R U P A 3
C3_6 C 0.7082(19) 0.041(2) 0.8484(10) 0.133(5) Uani 0.198(3) 1 d D U P A 3
H3A_6 H 0.680549 -0.021952 0.846997 0.159 Uiso 0.198(3) 1 calc R U P A 3
H3B_6 H 0.785989 0.030316 0.845211 0.159 Uiso 0.198(3) 1 calc R U P A 3
C4_6 C 0.659(2) 0.120(3) 0.8120(7) 0.133(5) Uani 0.198(3) 1 d D U P A 3
H4A_6 H 0.705109 0.171234 0.805177 0.159 Uiso 0.198(3) 1 calc R U P A 3
H4B_6 H 0.648449 0.089705 0.783207 0.159 Uiso 0.198(3) 1 calc R U P A 3
O1_4 O 0.9510(4) 0.9113(4) 0.7547(3) 0.1211(11) Uani 0.682(7) 1 d D . P B 1
C1_4 C 1.0240(5) 0.8286(6) 0.7413(5) 0.1211(11) Uani 0.682(7) 1 d D . P B 1
H1A_4 H 1.081745 0.812432 0.763371 0.145 Uiso 0.682(7) 1 calc R U P B 1
H1B_4 H 1.054662 0.842736 0.710236 0.145 Uiso 0.682(7) 1 calc R U P B 1
C2_4 C 0.9594(7) 0.7460(5) 0.7417(4) 0.1211(11) Uani 0.682(7) 1 d D . P B 1
H2A_4 H 0.983380 0.703259 0.716676 0.145 Uiso 0.682(7) 1 calc R U P B 1
H2B_4 H 0.965266 0.705683 0.771419 0.145 Uiso 0.682(7) 1 calc R U P B 1
C3_4 C 0.8483(5) 0.7933(6) 0.7346(4) 0.1211(11) Uani 0.682(7) 1 d D . P B 1
H3A_4 H 0.823674 0.780442 0.704288 0.145 Uiso 0.682(7) 1 calc R U P B 1
H3B_4 H 0.800546 0.768447 0.758938 0.145 Uiso 0.682(7) 1 calc R U P B 1
C4_4 C 0.8524(6) 0.9006(5) 0.7372(4) 0.1211(11) Uani 0.682(7) 1 d D . P B 1
H4A_4 H 0.843879 0.935587 0.706311 0.145 Uiso 0.682(7) 1 calc R U P B 1
H4B_4 H 0.794856 0.928745 0.757727 0.145 Uiso 0.682(7) 1 calc R U P B 1
O1_41 O 1.0069(9) 0.8598(9) 0.7322(6) 0.1211(11) Uani 0.318(7) 1 d D . P B 2
C1_41 C 0.9202(14) 0.9173(9) 0.7531(11) 0.1211(11) Uani 0.318(7) 1 d D . P B 2
H1A_41 H 0.895621 0.976052 0.732461 0.145 Uiso 0.318(7) 1 calc R U P B 2
H1B_41 H 0.941496 0.939424 0.782330 0.145 Uiso 0.318(7) 1 calc R U P B 2
C2_41 C 0.8340(9) 0.8552(12) 0.7621(8) 0.1211(11) Uani 0.318(7) 1 d D . P B 2
H2A_41 H 0.773353 0.880136 0.742435 0.145 Uiso 0.318(7) 1 calc R U P B 2
H2B_41 H 0.809846 0.854982 0.794714 0.145 Uiso 0.318(7) 1 calc R U P B 2
C3_41 C 0.8810(12) 0.7528(10) 0.7507(8) 0.1211(11) Uani 0.318(7) 1 d D . P B 2
H3A_41 H 0.865058 0.703089 0.775518 0.145 Uiso 0.318(7) 1 calc R U P B 2
H3B_41 H 0.854050 0.736327 0.721447 0.145 Uiso 0.318(7) 1 calc R U P B 2
C4_41 C 0.9981(10) 0.7585(9) 0.7467(9) 0.1211(11) Uani 0.318(7) 1 d D . P B 2
H4A_41 H 1.031732 0.739188 0.776661 0.145 Uiso 0.318(7) 1 calc R U P B 2
H4B_41 H 1.032255 0.714683 0.723727 0.145 Uiso 0.318(7) 1 calc R U P B 2
O1_7 O 0.4876(7) 0.4586(7) 0.5710(3) 0.149(3) Uiso 0.5 1 d D . P C -3
C1_7 C 0.5857(7) 0.4978(9) 0.5634(3) 0.114(3) Uiso 0.5 1 d D . P C -3
H1A_7 H 0.645600 0.444678 0.568024 0.136 Uiso 0.5 1 calc R U P C -3
H1B_7 H 0.591167 0.547598 0.585389 0.136 Uiso 0.5 1 calc R U P C -3
C2_7 C 0.5883(8) 0.5432(8) 0.5156(3) 0.116(4) Uiso 0.5 1 d D . P C -3
H2A_7 H 0.660908 0.536706 0.502371 0.140 Uiso 0.5 1 calc R U P C -3
H2B_7 H 0.558503 0.613560 0.513985 0.140 Uiso 0.5 1 calc R U P C -3
C3_7 C 0.5190(9) 0.4831(11) 0.4908(3) 0.132(5) Uiso 0.5 1 d D . P C -3
H3A_7 H 0.557334 0.418579 0.483684 0.159 Uiso 0.5 1 calc R U P C -3
H3B_7 H 0.490293 0.519099 0.462211 0.159 Uiso 0.5 1 calc R U P C -3
C4_7 C 0.4326(6) 0.4727(9) 0.5282(3) 0.111(3) Uiso 0.5 1 d D . P C -3
H4A_7 H 0.380109 0.532663 0.527444 0.133 Uiso 0.5 1 calc R U P C -3
H4B_7 H 0.395998 0.415668 0.523828 0.133 Uiso 0.5 1 calc R U P C -3
O1_8 O 0.3240(12) 0.3800(12) 0.4258(6) 0.190(3) Uiso 0.434(3) 1 d D . P D 4
C1_8 C 0.2468(16) 0.4012(12) 0.4625(7) 0.190(3) Uiso 0.434(3) 1 d D . P D 4
H1A_8 H 0.206880 0.467483 0.456165 0.228 Uiso 0.434(3) 1 calc R U P D 4
H1B_8 H 0.282322 0.399297 0.492119 0.228 Uiso 0.434(3) 1 calc R U P D 4
C2_8 C 0.1721(14) 0.3235(14) 0.4649(7) 0.190(3) Uiso 0.434(3) 1 d D . P D 4
H2A_8 H 0.157427 0.299639 0.497144 0.228 Uiso 0.434(3) 1 calc R U P D 4
H2B_8 H 0.104744 0.349435 0.450004 0.228 Uiso 0.434(3) 1 calc R U P D 4
C3_8 C 0.2339(15) 0.2434(10) 0.4387(7) 0.190(3) Uiso 0.434(3) 1 d D . P D 4
H3A_8 H 0.283765 0.199428 0.458782 0.228 Uiso 0.434(3) 1 calc R U P D 4
H3B_8 H 0.186642 0.203839 0.424725 0.228 Uiso 0.434(3) 1 calc R U P D 4
C4_8 C 0.2909(16) 0.3023(14) 0.4026(5) 0.190(3) Uiso 0.434(3) 1 d D . P D 4
H4A_8 H 0.352474 0.260929 0.389692 0.228 Uiso 0.434(3) 1 calc R U P D 4
H4B_8 H 0.243463 0.329355 0.377306 0.228 Uiso 0.434(3) 1 calc R U P D 4
O1_9 O 0.0479(10) 0.3554(13) 0.4927(6) 0.190(3) Uiso 0.377(3) 1 d D . P E 7
C1_9 C 0.1035(16) 0.4264(11) 0.4660(8) 0.190(3) Uiso 0.377(3) 1 d D . P E 7
H1A_9 H 0.136220 0.466714 0.486351 0.228 Uiso 0.377(3) 1 calc R U P E 7
H1B_9 H 0.054950 0.470400 0.445360 0.228 Uiso 0.377(3) 1 calc R U P E 7
C2_9 C 0.1874(18) 0.3655(17) 0.4382(7) 0.190(3) Uiso 0.377(3) 1 d D . P E 7
H2A_9 H 0.247327 0.401701 0.428972 0.228 Uiso 0.377(3) 1 calc R U P E 7
H2B_9 H 0.158230 0.343397 0.410586 0.228 Uiso 0.377(3) 1 calc R U P E 7
C3_9 C 0.2186(13) 0.2798(15) 0.4742(8) 0.190(3) Uiso 0.377(3) 1 d D . P E 7
H3A_9 H 0.252897 0.220728 0.459815 0.228 Uiso 0.377(3) 1 calc R U P E 7
H3B_9 H 0.265859 0.297785 0.497227 0.228 Uiso 0.377(3) 1 calc R U P E 7
C4_9 C 0.1115(16) 0.2647(12) 0.4954(8) 0.190(3) Uiso 0.377(3) 1 d D . P E 7
H4A_9 H 0.079753 0.217303 0.478526 0.228 Uiso 0.377(3) 1 calc R U P E 7
H4B_9 H 0.118769 0.238291 0.527920 0.228 Uiso 0.377(3) 1 calc R U P E 7
O1_16 O 0.286(3) 0.227(2) 0.3887(10) 0.190(3) Uiso 0.189(3) 1 d D . P F 11
C1_16 C 0.190(2) 0.293(3) 0.3922(15) 0.190(3) Uiso 0.189(3) 1 d D . P F 11
H1A_16 H 0.129706 0.255909 0.397743 0.228 Uiso 0.189(3) 1 calc R U P F 11
H1B_16 H 0.179215 0.335814 0.363426 0.228 Uiso 0.189(3) 1 calc R U P F 11
C2_16 C 0.201(3) 0.354(3) 0.4323(16) 0.190(3) Uiso 0.189(3) 1 d D . P F 11
H2A_16 H 0.175974 0.322712 0.461688 0.228 Uiso 0.189(3) 1 calc R U P F 11
H2B_16 H 0.161384 0.421284 0.427146 0.228 Uiso 0.189(3) 1 calc R U P F 11
C3_16 C 0.320(4) 0.356(3) 0.4312(16) 0.190(3) Uiso 0.189(3) 1 d D . P F 11
H3A_16 H 0.341989 0.403209 0.406509 0.228 Uiso 0.189(3) 1 calc R U P F 11
H3B_16 H 0.345013 0.371220 0.461052 0.228 Uiso 0.189(3) 1 calc R U P F 11
C4_16 C 0.359(2) 0.250(3) 0.4211(14) 0.190(3) Uiso 0.189(3) 1 d D . P F 11
H4A_16 H 0.431175 0.243823 0.407607 0.228 Uiso 0.189(3) 1 calc R U P F 11
H4B_16 H 0.358301 0.205365 0.449507 0.228 Uiso 0.189(3) 1 calc R U P F 11
O1_10 O 0.1494(11) 0.2010(10) 0.9905(6) 0.194(2) Uiso 0.440(3) 1 d D . P G 5
C1_10 C 0.1420(16) 0.1143(14) 1.0208(7) 0.194(2) Uiso 0.440(3) 1 d D . P G 5
H1A_10 H 0.069508 0.097077 1.021326 0.232 Uiso 0.440(3) 1 calc R U P G 5
H1B_10 H 0.159497 0.125645 1.052478 0.232 Uiso 0.440(3) 1 calc R U P G 5
C2_10 C 0.2187(17) 0.0328(10) 1.0030(8) 0.194(2) Uiso 0.440(3) 1 d D . P G 5
H2A_10 H 0.250604 -0.011766 1.028613 0.232 Uiso 0.440(3) 1 calc R U P G 5
H2B_10 H 0.183714 -0.005883 0.982617 0.232 Uiso 0.440(3) 1 calc R U P G 5
C3_10 C 0.3000(12) 0.0845(14) 0.9768(8) 0.194(2) Uiso 0.440(3) 1 d D . P G 5
H3A_10 H 0.327844 0.048913 0.949965 0.232 Uiso 0.440(3) 1 calc R U P G 5
H3B_10 H 0.359161 0.090719 0.996707 0.232 Uiso 0.440(3) 1 calc R U P G 5
C4_10 C 0.2416(16) 0.1840(13) 0.9618(7) 0.194(2) Uiso 0.440(3) 1 d D . P G 5
H4A_10 H 0.287004 0.235569 0.964638 0.232 Uiso 0.440(3) 1 calc R U P G 5
H4B_10 H 0.221865 0.185964 0.929254 0.232 Uiso 0.440(3) 1 calc R U P G 5
O1_11 O 0.1247(14) 0.0646(12) 1.0000(7) 0.194(2) Uiso 0.380(3) 1 d D . P H 6
C1_11 C 0.0889(15) 0.1383(17) 0.9646(8) 0.194(2) Uiso 0.380(3) 1 d D . P H 6
H1A_11 H 0.021491 0.176069 0.974241 0.232 Uiso 0.380(3) 1 calc R U P H 6
H1B_11 H 0.077584 0.107542 0.936093 0.232 Uiso 0.380(3) 1 calc R U P H 6
C2_11 C 0.172(2) 0.2050(17) 0.9562(7) 0.194(2) Uiso 0.380(3) 1 d D . P H 6
H2A_11 H 0.139688 0.273881 0.949091 0.232 Uiso 0.380(3) 1 calc R U P H 6
H2B_11 H 0.220522 0.184415 0.930684 0.232 Uiso 0.380(3) 1 calc R U P H 6
C3_11 C 0.2282(19) 0.1929(15) 1.0018(8) 0.194(2) Uiso 0.380(3) 1 d D . P H 6
H3A_11 H 0.302406 0.204789 0.997341 0.232 Uiso 0.380(3) 1 calc R U P H 6
H3B_11 H 0.192183 0.237760 1.023907 0.232 Uiso 0.380(3) 1 calc R U P H 6
C4_11 C 0.2209(18) 0.0864(16) 1.0176(9) 0.194(2) Uiso 0.380(3) 1 d D . P H 6
H4A_11 H 0.281948 0.043041 1.005536 0.232 Uiso 0.380(3) 1 calc R U P H 6
H4B_11 H 0.219820 0.076937 1.051635 0.232 Uiso 0.380(3) 1 calc R U P H 6
O1_12 O 0.198(3) 0.101(3) 0.9527(9) 0.194(2) Uiso 0.180(3) 1 d D . P I 9
C1_12 C 0.172(4) 0.020(3) 0.9822(15) 0.194(2) Uiso 0.180(3) 1 d D . P I 9
H1A_12 H 0.212723 -0.041724 0.973046 0.232 Uiso 0.180(3) 1 calc R U P I 9
H1B_12 H 0.095816 0.014871 0.980261 0.232 Uiso 0.180(3) 1 calc R U P I 9
C2_12 C 0.197(4) 0.038(4) 1.0309(11) 0.194(2) Uiso 0.180(3) 1 d D . P I 9
H2A_12 H 0.134463 0.068974 1.047497 0.232 Uiso 0.180(3) 1 calc R U P I 9
H2B_12 H 0.225285 -0.024607 1.048453 0.232 Uiso 0.180(3) 1 calc R U P I 9
C3_12 C 0.280(4) 0.106(4) 1.0234(13) 0.194(2) Uiso 0.180(3) 1 d D . P I 9
H3A_12 H 0.351246 0.068587 1.019055 0.232 Uiso 0.180(3) 1 calc R U P I 9
H3B_12 H 0.280877 0.147201 1.049425 0.232 Uiso 0.180(3) 1 calc R U P I 9
C4_12 C 0.244(4) 0.167(3) 0.9797(14) 0.194(2) Uiso 0.180(3) 1 d D . P I 9
H4A_12 H 0.190472 0.222699 0.987013 0.232 Uiso 0.180(3) 1 calc R U P I 9
H4B_12 H 0.303658 0.192083 0.962796 0.232 Uiso 0.180(3) 1 calc R U P I 9
O1_13 O 0.4795(13) -0.1750(13) 0.9365(5) 0.194(2) Uiso 0.399(3) 1 d D . P J 5
C1_13 C 0.3767(14) -0.1289(18) 0.9512(6) 0.194(2) Uiso 0.399(3) 1 d D . P J 5
H1A_13 H 0.321576 -0.169962 0.945812 0.232 Uiso 0.399(3) 1 calc R U P J 5
H1B_13 H 0.358693 -0.063322 0.934680 0.232 Uiso 0.399(3) 1 calc R U P J 5
C2_13 C 0.3884(18) -0.1206(17) 1.0025(6) 0.194(2) Uiso 0.399(3) 1 d D . P J 5
H2A_13 H 0.416677 -0.059507 1.007896 0.232 Uiso 0.399(3) 1 calc R U P J 5
H2B_13 H 0.319956 -0.121577 1.019231 0.232 Uiso 0.399(3) 1 calc R U P J 5
C3_13 C 0.465(2) -0.2097(18) 1.0170(5) 0.194(2) Uiso 0.399(3) 1 d D . P J 5
H3A_13 H 0.427776 -0.259839 1.034624 0.232 Uiso 0.399(3) 1 calc R U P J 5
H3B_13 H 0.519594 -0.191857 1.036463 0.232 Uiso 0.399(3) 1 calc R U P J 5
C4_13 C 0.5128(17) -0.2477(15) 0.9731(7) 0.194(2) Uiso 0.399(3) 1 d D . P J 5
H4A_13 H 0.590609 -0.258208 0.974591 0.232 Uiso 0.399(3) 1 calc R U P J 5
H4B_13 H 0.488664 -0.310960 0.968036 0.232 Uiso 0.399(3) 1 calc R U P J 5
O1_14 O 0.4642(15) -0.2408(11) 0.9783(7) 0.194(2) Uiso 0.360(3) 1 d D . P K 6
C1_14 C 0.402(2) -0.1701(16) 0.9492(9) 0.194(2) Uiso 0.360(3) 1 d D . P K 6
H1A_14 H 0.327328 -0.181868 0.951437 0.232 Uiso 0.360(3) 1 calc R U P K 6
H1B_14 H 0.426799 -0.174209 0.916824 0.232 Uiso 0.360(3) 1 calc R U P K 6
C2_14 C 0.4119(19) -0.0701(12) 0.9648(9) 0.194(2) Uiso 0.360(3) 1 d D . P K 6
H2A_14 H 0.412988 -0.020660 0.938243 0.232 Uiso 0.360(3) 1 calc R U P K 6
H2B_14 H 0.353058 -0.048271 0.986089 0.232 Uiso 0.360(3) 1 calc R U P K 6
C3_14 C 0.5148(18) -0.0858(14) 0.9888(9) 0.194(2) Uiso 0.360(3) 1 d D . P K 6
H3A_14 H 0.511485 -0.045285 1.015335 0.232 Uiso 0.360(3) 1 calc R U P K 6
H3B_14 H 0.572562 -0.068796 0.967481 0.232 Uiso 0.360(3) 1 calc R U P K 6
C4_14 C 0.5308(19) -0.1934(15) 1.0044(9) 0.194(2) Uiso 0.360(3) 1 d D . P K 6
H4A_14 H 0.605363 -0.221288 0.999441 0.232 Uiso 0.360(3) 1 calc R U P K 6
H4B_14 H 0.512691 -0.203040 1.037579 0.232 Uiso 0.360(3) 1 calc R U P K 6
O1_15 O 0.3037(18) -0.0023(19) 0.9744(10) 0.194(2) Uiso 0.241(3) 1 d D . P L 10
C1_15 C 0.388(2) 0.013(2) 0.9423(12) 0.194(2) Uiso 0.241(3) 1 d D . P L 10
H1A_15 H 0.415160 0.074711 0.946998 0.232 Uiso 0.241(3) 1 calc R U P L 10
H1B_15 H 0.363184 0.016456 0.910396 0.232 Uiso 0.241(3) 1 calc R U P L 10
C2_15 C 0.4748(19) -0.074(3) 0.9503(13) 0.194(2) Uiso 0.241(3) 1 d D . P L 10
H2A_15 H 0.511622 -0.091961 0.921145 0.232 Uiso 0.241(3) 1 calc R U P L 10
H2B_15 H 0.526841 -0.060289 0.972165 0.232 Uiso 0.241(3) 1 calc R U P L 10
C3_15 C 0.414(3) -0.1548(17) 0.9704(13) 0.194(2) Uiso 0.241(3) 1 d D . P L 10
H3A_15 H 0.458028 -0.204748 0.990110 0.232 Uiso 0.241(3) 1 calc R U P L 10
H3B_15 H 0.383431 -0.187230 0.946024 0.232 Uiso 0.241(3) 1 calc R U P L 10
C4_15 C 0.327(3) -0.097(2) 0.9986(11) 0.194(2) Uiso 0.241(3) 1 d D . P L 10
H4A_15 H 0.264030 -0.130709 1.001725 0.232 Uiso 0.241(3) 1 calc R U P L 10
H4B_15 H 0.352427 -0.090460 1.029730 0.232 Uiso 0.241(3) 1 calc R U P L 10


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
B3_1 C53_1 1.542(5) . ?
B3_1 C56_1 1.582(5) . ?
B3_1 C65_1 1.588(5) . ?
C1_1 C2_1 1.446(4) . ?
C1_1 C26_1 1.449(4) . ?
C1_1 C50_1 1.463(4) . ?
C2_1 C7_1 1.411(4) . ?
C2_1 C3_1 1.431(4) . ?
C3_1 C4_1 1.370(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.412(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.410(4) . ?
C5_1 B1_1 1.547(5) . ?
C6_1 C7_1 1.366(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.404(5) . ?
C8_1 C13_1 1.423(5) . ?
C8_1 B1_1 1.593(5) . ?
C9_1 C10_1 1.403(5) . ?
C9_1 C14_1 1.534(6) . ?
C10_1 C11_1 1.400(7) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.345(7) . ?
C11_1 C15_1 1.522(6) . ?
C12_1 C13_1 1.392(5) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C16_1 1.489(6) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 C22_1 1.399(5) . ?
C17_1 C18_1 1.429(5) . ?
C17_1 B1_1 1.587(5) . ?
C18_1 C19_1 1.387(5) . ?
C18_1 C23_1 1.492(5) . ?
C19_1 C20_1 1.391(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.376(6) . ?
C20_1 C24_1 1.503(6) . ?
C21_1 C22_1 1.398(5) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C25_1 1.515(5) . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 C27_1 1.409(4) . ?
C26_1 C31_1 1.423(4) . ?
C27_1 C28_1 1.376(4) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.419(4) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.404(5) . ?
C29_1 B2_1 1.545(5) . ?
C30_1 C31_1 1.374(4) . ?
C30_1 H30_1 0.9500 . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.414(5) . ?
C32_1 C37_1 1.430(5) . ?
C32_1 B2_1 1.571(6) . ?
C33_1 C34_1 1.403(6) . ?
C33_1 C38_1 1.494(6) . ?
C34_1 C35_1 1.371(6) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.390(6) . ?
C35_1 C39_1 1.496(6) . ?
C36_1 C37_1 1.383(6) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C40_1 1.511(6) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C46_1 1.391(5) . ?
C41_1 C42_1 1.430(5) . ?
C41_1 B2_1 1.588(5) . ?
C42_1 C43_1 1.386(5) . ?
C42_1 C47_1 1.495(5) . ?
C43_1 C44_1 1.359(6) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.388(6) . ?
C44_1 C48_1 1.545(6) . ?
C45_1 C46_1 1.418(5) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C49_1 1.508(5) . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C49_1 H49C_1 0.9800 . ?
C50_1 C55_1 1.409(4) . ?
C50_1 C51_1 1.417(4) . ?
C51_1 C52_1 1.370(4) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.402(4) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.414(4) . ?
C54_1 C55_1 1.374(4) . ?
C54_1 H54_1 0.9500 . ?
C55_1 H55_1 0.9500 . ?
C56_1 C61_1 1.405(5) . ?
C56_1 C57_1 1.409(5) . ?
C57_1 C58_1 1.403(5) . ?
C57_1 C62_1 1.520(5) . ?
C58_1 C59_1 1.382(6) . ?
C58_1 H58_1 0.9500 . ?
C59_1 C60_1 1.386(6) . ?
C59_1 C63_1 1.502(6) . ?
C60_1 C61_1 1.378(5) . ?
C60_1 H60_1 0.9500 . ?
C61_1 C64_1 1.533(6) . ?
C62_1 H62A_1 0.9800 . ?
C62_1 H62B_1 0.9800 . ?
C62_1 H62C_1 0.9800 . ?
C63_1 H63A_1 0.9800 . ?
C63_1 H63B_1 0.9800 . ?
C63_1 H63C_1 0.9800 . ?
C64_1 H64A_1 0.9800 . ?
C64_1 H64B_1 0.9800 . ?
C64_1 H64C_1 0.9800 . ?
C65_1 C66_1 1.397(6) . ?
C65_1 C70_1 1.418(6) . ?
C66_1 C67_1 1.393(5) . ?
C66_1 C71_1 1.519(6) . ?
C67_1 C68_1 1.402(7) . ?
C67_1 H67_1 0.9500 . ?
C68_1 C69_1 1.362(7) . ?
C68_1 C72_1 1.528(6) . ?
C69_1 C70_1 1.407(5) . ?
C69_1 H69_1 0.9500 . ?
C70_1 C73_1 1.476(6) . ?
C71_1 H71A_1 0.9800 . ?
C71_1 H71B_1 0.9800 . ?
C71_1 H71C_1 0.9800 . ?
C72_1 H72A_1 0.9800 . ?
C72_1 H72B_1 0.9800 . ?
C72_1 H72C_1 0.9800 . ?
C73_1 H73A_1 0.9800 . ?
C73_1 H73B_1 0.9800 . ?
C73_1 H73C_1 0.9800 . ?
K1_2 O1_31 2.646(9) . ?
K1_2 O1_3 2.691(5) . ?
K1_2 O1_51 2.719(17) . ?
K1_2 O1_6 2.73(2) . ?
K1_2 O1_2 2.774(3) . ?
K1_2 O10_2 2.776(2) . ?
K1_2 O13_2 2.798(3) . ?
K1_2 O7_2 2.798(3) . ?
K1_2 O4_2 2.805(3) . ?
K1_2 O1_5 2.814(6) . ?
K1_2 O16_2 2.816(3) . ?
K1_2 C4_6 3.26(3) . ?
O1_2 C2_2 1.423(5) . ?
O1_2 C18_2 1.426(5) . ?
C2_2 C3_2 1.481(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 O4_2 1.427(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C5_2 O4_2 1.427(5) . ?
C5_2 C6_2 1.495(6) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 O7_2 1.423(5) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C8_2 O7_2 1.422(4) . ?
C8_2 C9_2 1.486(6) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C9_2 O10_2 1.427(4) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C11_2 O10_2 1.423(4) . ?
C11_2 C12_2 1.491(5) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 O13_2 1.415(4) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C14_2 O13_2 1.417(4) . ?
C14_2 C15_2 1.495(6) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 O16_2 1.410(5) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C17_2 O16_2 1.430(4) . ?
C17_2 C18_2 1.497(6) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
O1_3 C4_3 1.431(6) . ?
O1_3 C1_3 1.559(7) . ?
C1_3 C2_3 1.492(7) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.515(6) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.502(7) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_31 C4_31 1.427(8) . ?
O1_31 C1_31 1.499(8) . ?
C1_31 C2_31 1.505(9) . ?
C1_31 H1A_31 0.9900 . ?
C1_31 H1B_31 0.9900 . ?
C2_31 C3_31 1.530(9) . ?
C2_31 H2A_31 0.9900 . ?
C2_31 H2B_31 0.9900 . ?
C3_31 C4_31 1.513(9) . ?
C3_31 H3A_31 0.9900 . ?
C3_31 H3B_31 0.9900 . ?
C4_31 H4A_31 0.9900 . ?
C4_31 H4B_31 0.9900 . ?
O1_5 C1_5 1.434(7) . ?
O1_5 C4_5 1.449(7) . ?
C1_5 C2_5 1.514(7) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.498(8) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.520(8) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_51 C1_51 1.435(9) . ?
O1_51 C4_51 1.453(9) . ?
C1_51 C2_51 1.504(9) . ?
C1_51 H1A_51 0.9900 . ?
C1_51 H1B_51 0.9900 . ?
C2_51 C3_51 1.525(9) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2B_51 0.9900 . ?
C3_51 C4_51 1.536(10) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3B_51 0.9900 . ?
C4_51 H4A_51 0.9900 . ?
C4_51 H4B_51 0.9900 . ?
O1_6 C1_6 1.426(9) . ?
O1_6 C4_6 1.437(9) . ?
C1_6 C2_6 1.520(9) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.519(10) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.537(10) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_4 C4_4 1.413(7) . ?
O1_4 C1_4 1.442(7) . ?
C1_4 C2_4 1.499(7) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.497(7) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.497(7) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_41 C1_41 1.424(9) . ?
O1_41 C4_41 1.443(9) . ?
C1_41 C2_41 1.493(9) . ?
C1_41 H1A_41 0.9900 . ?
C1_41 H1B_41 0.9900 . ?
C2_41 C3_41 1.515(9) . ?
C2_41 H2A_41 0.9900 . ?
C2_41 H2B_41 0.9900 . ?
C3_41 C4_41 1.515(9) . ?
C3_41 H3A_41 0.9900 . ?
C3_41 H3B_41 0.9900 . ?
C4_41 H4A_41 0.9900 . ?
C4_41 H4B_41 0.9900 . ?
O1_7 C1_7 1.440(8) . ?
O1_7 C4_7 1.445(8) . ?
C1_7 C2_7 1.484(8) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.535(9) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.538(8) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C4_8 1.435(9) . ?
O1_8 C1_8 1.452(9) . ?
C1_8 C2_8 1.529(9) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C3_8 1.513(9) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.507(9) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
O1_9 C4_9 1.394(9) . ?
O1_9 C1_9 1.450(9) . ?
C1_9 C2_9 1.523(9) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.535(10) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.520(9) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
O1_16 C1_16 1.424(9) . ?
O1_16 C4_16 1.442(9) . ?
C1_16 C2_16 1.521(10) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 0.9900 . ?
C2_16 C3_16 1.536(10) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.527(10) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 0.9900 . ?
O1_10 C4_10 1.427(9) . ?
O1_10 C1_10 1.439(9) . ?
C1_10 C2_10 1.503(9) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.494(9) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.509(9) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
O1_11 C1_11 1.429(9) . ?
O1_11 C4_11 1.435(9) . ?
C1_11 C2_11 1.499(9) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 C3_11 1.524(10) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.517(9) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
O1_12 C1_12 1.426(9) . ?
O1_12 C4_12 1.439(9) . ?
C1_12 C2_12 1.519(10) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.512(10) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.521(10) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
O1_13 C4_13 1.437(9) . ?
O1_13 C1_13 1.448(9) . ?
C1_13 C2_13 1.526(9) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 C3_13 1.503(9) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.505(9) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
O1_14 C1_14 1.416(9) . ?
O1_14 C4_14 1.426(9) . ?
C1_14 C2_14 1.513(9) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1B_14 0.9900 . ?
C2_14 C3_14 1.497(9) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2B_14 0.9900 . ?
C3_14 C4_14 1.504(9) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3B_14 0.9900 . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4B_14 0.9900 . ?
O1_15 C1_15 1.431(9) . ?
O1_15 C4_15 1.431(9) . ?
C1_15 C2_15 1.528(10) . ?
C1_15 H1A_15 0.9900 . ?
C1_15 H1B_15 0.9900 . ?
C2_15 C3_15 1.513(10) . ?
C2_15 H2A_15 0.9900 . ?
C2_15 H2B_15 0.9900 . ?
C3_15 C4_15 1.527(10) . ?
C3_15 H3A_15 0.9900 . ?
C3_15 H3B_15 0.9900 . ?
C4_15 H4A_15 0.9900 . ?
C4_15 H4B_15 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
C53_1 B3_1 C56_1 119.7(3) . . ?
C53_1 B3_1 C65_1 116.4(3) . . ?
C56_1 B3_1 C65_1 123.9(3) . . ?
C2_1 C1_1 C26_1 120.4(3) . . ?
C2_1 C1_1 C50_1 120.3(3) . . ?
C26_1 C1_1 C50_1 119.2(3) . . ?
C7_1 C2_1 C3_1 114.3(3) . . ?
C7_1 C2_1 C1_1 123.0(3) . . ?
C3_1 C2_1 C1_1 122.6(3) . . ?
C4_1 C3_1 C2_1 122.0(3) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 123.2(3) . . ?
C3_1 C4_1 H4_1 118.4 . . ?
C5_1 C4_1 H4_1 118.4 . . ?
C6_1 C5_1 C4_1 114.5(3) . . ?
C6_1 C5_1 B1_1 121.6(3) . . ?
C4_1 C5_1 B1_1 123.9(3) . . ?
C7_1 C6_1 C5_1 122.9(3) . . ?
C7_1 C6_1 H6_1 118.6 . . ?
C5_1 C6_1 H6_1 118.6 . . ?
C6_1 C7_1 C2_1 123.0(3) . . ?
C6_1 C7_1 H7_1 118.5 . . ?
C2_1 C7_1 H7_1 118.5 . . ?
C9_1 C8_1 C13_1 117.7(3) . . ?
C9_1 C8_1 B1_1 123.3(3) . . ?
C13_1 C8_1 B1_1 119.0(3) . . ?
C10_1 C9_1 C8_1 120.3(4) . . ?
C10_1 C9_1 C14_1 117.5(4) . . ?
C8_1 C9_1 C14_1 122.0(3) . . ?
C11_1 C10_1 C9_1 120.6(5) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C12_1 C11_1 C10_1 118.8(4) . . ?
C12_1 C11_1 C15_1 121.2(5) . . ?
C10_1 C11_1 C15_1 120.0(5) . . ?
C11_1 C12_1 C13_1 122.9(4) . . ?
C11_1 C12_1 H12_1 118.6 . . ?
C13_1 C12_1 H12_1 118.6 . . ?
C12_1 C13_1 C8_1 119.6(4) . . ?
C12_1 C13_1 C16_1 119.7(4) . . ?
C8_1 C13_1 C16_1 120.7(3) . . ?
C9_1 C14_1 H14A_1 109.5 . . ?
C9_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C9_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C11_1 C15_1 H15A_1 109.5 . . ?
C11_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C11_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C13_1 C16_1 H16A_1 109.5 . . ?
C13_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C13_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C22_1 C17_1 C18_1 116.8(3) . . ?
C22_1 C17_1 B1_1 122.6(3) . . ?
C18_1 C17_1 B1_1 120.5(3) . . ?
C19_1 C18_1 C17_1 120.1(4) . . ?
C19_1 C18_1 C23_1 119.1(4) . . ?
C17_1 C18_1 C23_1 120.7(3) . . ?
C18_1 C19_1 C20_1 122.9(4) . . ?
C18_1 C19_1 H19_1 118.5 . . ?
C20_1 C19_1 H19_1 118.5 . . ?
C21_1 C20_1 C19_1 116.6(4) . . ?
C21_1 C20_1 C24_1 121.9(5) . . ?
C19_1 C20_1 C24_1 121.5(4) . . ?
C20_1 C21_1 C22_1 122.7(4) . . ?
C20_1 C21_1 H21_1 118.6 . . ?
C22_1 C21_1 H21_1 118.6 . . ?
C21_1 C22_1 C17_1 120.9(4) . . ?
C21_1 C22_1 C25_1 116.3(4) . . ?
C17_1 C22_1 C25_1 122.9(3) . . ?
C18_1 C23_1 H23A_1 109.5 . . ?
C18_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C18_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C20_1 C24_1 H24A_1 109.5 . . ?
C20_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C20_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C22_1 C25_1 H25A_1 109.5 . . ?
C22_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C22_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C27_1 C26_1 C31_1 114.8(3) . . ?
C27_1 C26_1 C1_1 123.2(3) . . ?
C31_1 C26_1 C1_1 121.9(3) . . ?
C28_1 C27_1 C26_1 122.6(3) . . ?
C28_1 C27_1 H27_1 118.7 . . ?
C26_1 C27_1 H27_1 118.7 . . ?
C27_1 C28_1 C29_1 122.6(3) . . ?
C27_1 C28_1 H28_1 118.7 . . ?
C29_1 C28_1 H28_1 118.7 . . ?
C30_1 C29_1 C28_1 114.7(3) . . ?
C30_1 C29_1 B2_1 122.5(3) . . ?
C28_1 C29_1 B2_1 122.9(3) . . ?
C31_1 C30_1 C29_1 123.2(3) . . ?
C31_1 C30_1 H30_1 118.4 . . ?
C29_1 C30_1 H30_1 118.4 . . ?
C30_1 C31_1 C26_1 122.1(3) . . ?
C30_1 C31_1 H31_1 118.9 . . ?
C26_1 C31_1 H31_1 118.9 . . ?
C33_1 C32_1 C37_1 116.3(4) . . ?
C33_1 C32_1 B2_1 123.3(3) . . ?
C37_1 C32_1 B2_1 120.3(3) . . ?
C34_1 C33_1 C32_1 120.3(4) . . ?
C34_1 C33_1 C38_1 117.3(4) . . ?
C32_1 C33_1 C38_1 122.3(4) . . ?
C35_1 C34_1 C33_1 123.0(4) . . ?
C35_1 C34_1 H34_1 118.5 . . ?
C33_1 C34_1 H34_1 118.5 . . ?
C34_1 C35_1 C36_1 116.9(4) . . ?
C34_1 C35_1 C39_1 122.0(4) . . ?
C36_1 C35_1 C39_1 121.1(4) . . ?
C37_1 C36_1 C35_1 122.7(4) . . ?
C37_1 C36_1 H36_1 118.7 . . ?
C35_1 C36_1 H36_1 118.7 . . ?
C36_1 C37_1 C32_1 120.7(4) . . ?
C36_1 C37_1 C40_1 118.5(4) . . ?
C32_1 C37_1 C40_1 120.8(4) . . ?
C33_1 C38_1 H38A_1 109.5 . . ?
C33_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C33_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C35_1 C39_1 H39A_1 109.5 . . ?
C35_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C35_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C37_1 C40_1 H40A_1 109.5 . . ?
C37_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C37_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C46_1 C41_1 C42_1 118.3(3) . . ?
C46_1 C41_1 B2_1 121.5(3) . . ?
C42_1 C41_1 B2_1 120.3(3) . . ?
C43_1 C42_1 C41_1 119.4(4) . . ?
C43_1 C42_1 C47_1 119.7(3) . . ?
C41_1 C42_1 C47_1 120.8(3) . . ?
C44_1 C43_1 C42_1 122.5(4) . . ?
C44_1 C43_1 H43_1 118.7 . . ?
C42_1 C43_1 H43_1 118.7 . . ?
C43_1 C44_1 C45_1 119.2(4) . . ?
C43_1 C44_1 C48_1 121.9(4) . . ?
C45_1 C44_1 C48_1 118.9(4) . . ?
C44_1 C45_1 C46_1 120.4(4) . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C41_1 C46_1 C45_1 120.2(4) . . ?
C41_1 C46_1 C49_1 123.2(3) . . ?
C45_1 C46_1 C49_1 116.6(4) . . ?
C42_1 C47_1 H47A_1 109.5 . . ?
C42_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C42_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
C44_1 C48_1 H48A_1 109.5 . . ?
C44_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C44_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C46_1 C49_1 H49A_1 109.5 . . ?
C46_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C46_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C55_1 C50_1 C51_1 115.2(3) . . ?
C55_1 C50_1 C1_1 122.7(3) . . ?
C51_1 C50_1 C1_1 122.1(3) . . ?
C52_1 C51_1 C50_1 122.0(3) . . ?
C52_1 C51_1 H51_1 119.0 . . ?
C50_1 C51_1 H51_1 119.0 . . ?
C51_1 C52_1 C53_1 123.0(3) . . ?
C51_1 C52_1 H52_1 118.5 . . ?
C53_1 C52_1 H52_1 118.5 . . ?
C52_1 C53_1 C54_1 115.1(3) . . ?
C52_1 C53_1 B3_1 123.4(3) . . ?
C54_1 C53_1 B3_1 121.5(3) . . ?
C55_1 C54_1 C53_1 122.3(3) . . ?
C55_1 C54_1 H54_1 118.9 . . ?
C53_1 C54_1 H54_1 118.9 . . ?
C54_1 C55_1 C50_1 122.4(3) . . ?
C54_1 C55_1 H55_1 118.8 . . ?
C50_1 C55_1 H55_1 118.8 . . ?
C61_1 C56_1 C57_1 116.9(3) . . ?
C61_1 C56_1 B3_1 122.3(3) . . ?
C57_1 C56_1 B3_1 120.7(3) . . ?
C58_1 C57_1 C56_1 120.2(4) . . ?
C58_1 C57_1 C62_1 116.9(3) . . ?
C56_1 C57_1 C62_1 122.9(3) . . ?
C59_1 C58_1 C57_1 122.3(4) . . ?
C59_1 C58_1 H58_1 118.8 . . ?
C57_1 C58_1 H58_1 118.8 . . ?
C58_1 C59_1 C60_1 116.9(4) . . ?
C58_1 C59_1 C63_1 121.3(4) . . ?
C60_1 C59_1 C63_1 121.8(4) . . ?
C61_1 C60_1 C59_1 122.4(4) . . ?
C61_1 C60_1 H60_1 118.8 . . ?
C59_1 C60_1 H60_1 118.8 . . ?
C60_1 C61_1 C56_1 121.2(4) . . ?
C60_1 C61_1 C64_1 116.6(4) . . ?
C56_1 C61_1 C64_1 122.0(3) . . ?
C57_1 C62_1 H62A_1 109.5 . . ?
C57_1 C62_1 H62B_1 109.5 . . ?
H62A_1 C62_1 H62B_1 109.5 . . ?
C57_1 C62_1 H62C_1 109.5 . . ?
H62A_1 C62_1 H62C_1 109.5 . . ?
H62B_1 C62_1 H62C_1 109.5 . . ?
C59_1 C63_1 H63A_1 109.5 . . ?
C59_1 C63_1 H63B_1 109.5 . . ?
H63A_1 C63_1 H63B_1 109.5 . . ?
C59_1 C63_1 H63C_1 109.5 . . ?
H63A_1 C63_1 H63C_1 109.5 . . ?
H63B_1 C63_1 H63C_1 109.5 . . ?
C61_1 C64_1 H64A_1 109.5 . . ?
C61_1 C64_1 H64B_1 109.5 . . ?
H64A_1 C64_1 H64B_1 109.5 . . ?
C61_1 C64_1 H64C_1 109.5 . . ?
H64A_1 C64_1 H64C_1 109.5 . . ?
H64B_1 C64_1 H64C_1 109.5 . . ?
C66_1 C65_1 C70_1 119.0(3) . . ?
C66_1 C65_1 B3_1 121.5(4) . . ?
C70_1 C65_1 B3_1 119.5(4) . . ?
C67_1 C66_1 C65_1 120.2(4) . . ?
C67_1 C66_1 C71_1 118.4(4) . . ?
C65_1 C66_1 C71_1 121.3(3) . . ?
C66_1 C67_1 C68_1 121.2(5) . . ?
C66_1 C67_1 H67_1 119.4 . . ?
C68_1 C67_1 H67_1 119.4 . . ?
C69_1 C68_1 C67_1 118.5(4) . . ?
C69_1 C68_1 C72_1 120.9(5) . . ?
C67_1 C68_1 C72_1 120.6(5) . . ?
C68_1 C69_1 C70_1 122.4(4) . . ?
C68_1 C69_1 H69_1 118.8 . . ?
C70_1 C69_1 H69_1 118.8 . . ?
C69_1 C70_1 C65_1 118.8(4) . . ?
C69_1 C70_1 C73_1 118.6(4) . . ?
C65_1 C70_1 C73_1 122.6(3) . . ?
C66_1 C71_1 H71A_1 109.5 . . ?
C66_1 C71_1 H71B_1 109.5 . . ?
H71A_1 C71_1 H71B_1 109.5 . . ?
C66_1 C71_1 H71C_1 109.5 . . ?
H71A_1 C71_1 H71C_1 109.5 . . ?
H71B_1 C71_1 H71C_1 109.5 . . ?
C68_1 C72_1 H72A_1 109.5 . . ?
C68_1 C72_1 H72B_1 109.5 . . ?
H72A_1 C72_1 H72B_1 109.5 . . ?
C68_1 C72_1 H72C_1 109.5 . . ?
H72A_1 C72_1 H72C_1 109.5 . . ?
H72B_1 C72_1 H72C_1 109.5 . . ?
C70_1 C73_1 H73A_1 109.5 . . ?
C70_1 C73_1 H73B_1 109.5 . . ?
H73A_1 C73_1 H73B_1 109.5 . . ?
C70_1 C73_1 H73C_1 109.5 . . ?
H73A_1 C73_1 H73C_1 109.5 . . ?
H73B_1 C73_1 H73C_1 109.5 . . ?
C29_1 B2_1 C32_1 120.4(3) . . ?
C29_1 B2_1 C41_1 118.1(3) . . ?
C32_1 B2_1 C41_1 121.5(3) . . ?
C5_1 B1_1 C17_1 118.5(3) . . ?
C5_1 B1_1 C8_1 120.2(3) . . ?
C17_1 B1_1 C8_1 121.3(3) . . ?
O1_31 K1_2 O1_51 178.8(4) . . ?
O1_31 K1_2 O1_2 81.1(2) . . ?
O1_3 K1_2 O1_2 87.05(13) . . ?
O1_51 K1_2 O1_2 99.8(3) . . ?
O1_6 K1_2 O1_2 102.3(5) . . ?
O1_31 K1_2 O10_2 99.4(2) . . ?
O1_3 K1_2 O10_2 93.29(13) . . ?
O1_51 K1_2 O10_2 79.7(3) . . ?
O1_6 K1_2 O10_2 77.4(5) . . ?
O1_2 K1_2 O10_2 179.37(8) . . ?
O1_31 K1_2 O13_2 100.2(3) . . ?
O1_3 K1_2 O13_2 84.30(16) . . ?
O1_51 K1_2 O13_2 78.6(3) . . ?
O1_6 K1_2 O13_2 99.3(4) . . ?
O1_2 K1_2 O13_2 119.67(8) . . ?
O10_2 K1_2 O13_2 59.86(7) . . ?
O1_31 K1_2 O7_2 77.5(2) . . ?
O1_3 K1_2 O7_2 87.03(15) . . ?
O1_51 K1_2 O7_2 102.7(3) . . ?
O1_6 K1_2 O7_2 79.6(5) . . ?
O1_2 K1_2 O7_2 120.23(8) . . ?
O10_2 K1_2 O7_2 60.33(7) . . ?
O13_2 K1_2 O7_2 118.76(8) . . ?
O1_31 K1_2 O4_2 79.7(3) . . ?
O1_3 K1_2 O4_2 95.66(16) . . ?
O1_51 K1_2 O4_2 101.4(3) . . ?
O1_6 K1_2 O4_2 80.5(4) . . ?
O1_2 K1_2 O4_2 61.53(9) . . ?
O10_2 K1_2 O4_2 118.95(8) . . ?
O13_2 K1_2 O4_2 178.79(8) . . ?
O7_2 K1_2 O4_2 60.04(8) . . ?
O1_3 K1_2 O1_5 160.56(16) . . ?
O1_2 K1_2 O1_5 73.51(12) . . ?
O10_2 K1_2 O1_5 106.14(12) . . ?
O13_2 K1_2 O1_5 104.83(12) . . ?
O7_2 K1_2 O1_5 102.82(14) . . ?
O4_2 K1_2 O1_5 75.57(13) . . ?
O1_31 K1_2 O16_2 103.3(2) . . ?
O1_3 K1_2 O16_2 93.39(15) . . ?
O1_51 K1_2 O16_2 76.5(3) . . ?
O1_6 K1_2 O16_2 99.8(5) . . ?
O1_2 K1_2 O16_2 61.44(8) . . ?
O10_2 K1_2 O16_2 118.01(7) . . ?
O13_2 K1_2 O16_2 59.69(7) . . ?
O7_2 K1_2 O16_2 178.32(8) . . ?
O4_2 K1_2 O16_2 121.51(8) . . ?
O1_5 K1_2 O16_2 77.25(13) . . ?
O1_6 K1_2 C4_6 25.8(4) . . ?
O1_2 K1_2 C4_6 96.7(7) . . ?
O10_2 K1_2 C4_6 82.8(7) . . ?
O13_2 K1_2 C4_6 80.4(4) . . ?
O7_2 K1_2 C4_6 104.1(6) . . ?
O4_2 K1_2 C4_6 99.7(4) . . ?
O16_2 K1_2 C4_6 75.1(5) . . ?
C2_2 O1_2 C18_2 112.2(3) . . ?
C2_2 O1_2 K1_2 113.6(2) . . ?
C18_2 O1_2 K1_2 112.0(2) . . ?
O1_2 C2_2 C3_2 109.0(4) . . ?
O1_2 C2_2 H2A_2 109.9 . . ?
C3_2 C2_2 H2A_2 109.9 . . ?
O1_2 C2_2 H2B_2 109.9 . . ?
C3_2 C2_2 H2B_2 109.9 . . ?
H2A_2 C2_2 H2B_2 108.3 . . ?
O4_2 C3_2 C2_2 109.3(4) . . ?
O4_2 C3_2 H3A_2 109.8 . . ?
C2_2 C3_2 H3A_2 109.8 . . ?
O4_2 C3_2 H3B_2 109.8 . . ?
C2_2 C3_2 H3B_2 109.8 . . ?
H3A_2 C3_2 H3B_2 108.3 . . ?
O4_2 C5_2 C6_2 108.9(4) . . ?
O4_2 C5_2 H5A_2 109.9 . . ?
C6_2 C5_2 H5A_2 109.9 . . ?
O4_2 C5_2 H5B_2 109.9 . . ?
C6_2 C5_2 H5B_2 109.9 . . ?
H5A_2 C5_2 H5B_2 108.3 . . ?
O7_2 C6_2 C5_2 107.2(4) . . ?
O7_2 C6_2 H6A_2 110.3 . . ?
C5_2 C6_2 H6A_2 110.3 . . ?
O7_2 C6_2 H6B_2 110.3 . . ?
C5_2 C6_2 H6B_2 110.3 . . ?
H6A_2 C6_2 H6B_2 108.5 . . ?
O7_2 C8_2 C9_2 108.2(3) . . ?
O7_2 C8_2 H8A_2 110.1 . . ?
C9_2 C8_2 H8A_2 110.1 . . ?
O7_2 C8_2 H8B_2 110.1 . . ?
C9_2 C8_2 H8B_2 110.1 . . ?
H8A_2 C8_2 H8B_2 108.4 . . ?
O10_2 C9_2 C8_2 108.4(3) . . ?
O10_2 C9_2 H9A_2 110.0 . . ?
C8_2 C9_2 H9A_2 110.0 . . ?
O10_2 C9_2 H9B_2 110.0 . . ?
C8_2 C9_2 H9B_2 110.0 . . ?
H9A_2 C9_2 H9B_2 108.4 . . ?
O10_2 C11_2 C12_2 108.4(3) . . ?
O10_2 C11_2 H11A_2 110.0 . . ?
C12_2 C11_2 H11A_2 110.0 . . ?
O10_2 C11_2 H11B_2 110.0 . . ?
C12_2 C11_2 H11B_2 110.0 . . ?
H11A_2 C11_2 H11B_2 108.4 . . ?
O13_2 C12_2 C11_2 109.0(3) . . ?
O13_2 C12_2 H12A_2 109.9 . . ?
C11_2 C12_2 H12A_2 109.9 . . ?
O13_2 C12_2 H12B_2 109.9 . . ?
C11_2 C12_2 H12B_2 109.9 . . ?
H12A_2 C12_2 H12B_2 108.3 . . ?
O13_2 C14_2 C15_2 108.6(3) . . ?
O13_2 C14_2 H14A_2 110.0 . . ?
C15_2 C14_2 H14A_2 110.0 . . ?
O13_2 C14_2 H14B_2 110.0 . . ?
C15_2 C14_2 H14B_2 110.0 . . ?
H14A_2 C14_2 H14B_2 108.4 . . ?
O16_2 C15_2 C14_2 108.7(4) . . ?
O16_2 C15_2 H15A_2 109.9 . . ?
C14_2 C15_2 H15A_2 109.9 . . ?
O16_2 C15_2 H15B_2 109.9 . . ?
C14_2 C15_2 H15B_2 109.9 . . ?
H15A_2 C15_2 H15B_2 108.3 . . ?
O16_2 C17_2 C18_2 108.5(4) . . ?
O16_2 C17_2 H17A_2 110.0 . . ?
C18_2 C17_2 H17A_2 110.0 . . ?
O16_2 C17_2 H17B_2 110.0 . . ?
C18_2 C17_2 H17B_2 110.0 . . ?
H17A_2 C17_2 H17B_2 108.4 . . ?
O1_2 C18_2 C17_2 108.4(3) . . ?
O1_2 C18_2 H18A_2 110.0 . . ?
C17_2 C18_2 H18A_2 110.0 . . ?
O1_2 C18_2 H18B_2 110.0 . . ?
C17_2 C18_2 H18B_2 110.0 . . ?
H18A_2 C18_2 H18B_2 108.4 . . ?
C15_2 O16_2 C17_2 112.2(3) . . ?
C15_2 O16_2 K1_2 112.9(2) . . ?
C17_2 O16_2 K1_2 112.9(2) . . ?
C12_2 O13_2 C14_2 112.6(3) . . ?
C12_2 O13_2 K1_2 114.8(2) . . ?
C14_2 O13_2 K1_2 117.2(2) . . ?
C11_2 O10_2 C9_2 111.2(3) . . ?
C11_2 O10_2 K1_2 116.9(2) . . ?
C9_2 O10_2 K1_2 114.69(19) . . ?
C8_2 O7_2 C6_2 113.0(3) . . ?
C8_2 O7_2 K1_2 114.5(2) . . ?
C6_2 O7_2 K1_2 116.5(2) . . ?
C3_2 O4_2 C5_2 111.9(3) . . ?
C3_2 O4_2 K1_2 111.5(3) . . ?
C5_2 O4_2 K1_2 112.9(2) . . ?
C4_3 O1_3 C1_3 102.8(4) . . ?
C4_3 O1_3 K1_2 129.8(4) . . ?
C1_3 O1_3 K1_2 118.6(3) . . ?
C2_3 C1_3 O1_3 100.2(4) . . ?
C2_3 C1_3 H1A_3 111.7 . . ?
O1_3 C1_3 H1A_3 111.7 . . ?
C2_3 C1_3 H1B_3 111.7 . . ?
O1_3 C1_3 H1B_3 111.7 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C1_3 C2_3 C3_3 106.0(4) . . ?
C1_3 C2_3 H2A_3 110.5 . . ?
C3_3 C2_3 H2A_3 110.5 . . ?
C1_3 C2_3 H2B_3 110.5 . . ?
C3_3 C2_3 H2B_3 110.5 . . ?
H2A_3 C2_3 H2B_3 108.7 . . ?
C4_3 C3_3 C2_3 105.4(4) . . ?
C4_3 C3_3 H3A_3 110.7 . . ?
C2_3 C3_3 H3A_3 110.7 . . ?
C4_3 C3_3 H3B_3 110.7 . . ?
C2_3 C3_3 H3B_3 110.7 . . ?
H3A_3 C3_3 H3B_3 108.8 . . ?
O1_3 C4_3 C3_3 105.8(4) . . ?
O1_3 C4_3 H4A_3 110.6 . . ?
C3_3 C4_3 H4A_3 110.6 . . ?
O1_3 C4_3 H4B_3 110.6 . . ?
C3_3 C4_3 H4B_3 110.6 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
C4_31 O1_31 C1_31 105.7(6) . . ?
C4_31 O1_31 K1_2 118.2(7) . . ?
C1_31 O1_31 K1_2 107.4(7) . . ?
O1_31 C1_31 C2_31 103.0(6) . . ?
O1_31 C1_31 K1_2 47.8(5) . . ?
C2_31 C1_31 K1_2 146.3(6) . . ?
O1_31 C1_31 H1A_31 111.2 . . ?
C2_31 C1_31 H1A_31 111.2 . . ?
K1_2 C1_31 H1A_31 97.1 . . ?
O1_31 C1_31 H1B_31 111.2 . . ?
C2_31 C1_31 H1B_31 111.2 . . ?
K1_2 C1_31 H1B_31 74.1 . . ?
H1A_31 C1_31 H1B_31 109.1 . . ?
C1_31 C2_31 C3_31 100.6(6) . . ?
C1_31 C2_31 H2A_31 111.7 . . ?
C3_31 C2_31 H2A_31 111.7 . . ?
C1_31 C2_31 H2B_31 111.7 . . ?
C3_31 C2_31 H2B_31 111.7 . . ?
H2A_31 C2_31 H2B_31 109.4 . . ?
C4_31 C3_31 C2_31 102.5(6) . . ?
C4_31 C3_31 H3A_31 111.3 . . ?
C2_31 C3_31 H3A_31 111.3 . . ?
C4_31 C3_31 H3B_31 111.3 . . ?
C2_31 C3_31 H3B_31 111.3 . . ?
H3A_31 C3_31 H3B_31 109.2 . . ?
O1_31 C4_31 C3_31 108.9(5) . . ?
O1_31 C4_31 H4A_31 109.9 . . ?
C3_31 C4_31 H4A_31 109.9 . . ?
O1_31 C4_31 H4B_31 109.9 . . ?
C3_31 C4_31 H4B_31 109.9 . . ?
H4A_31 C4_31 H4B_31 108.3 . . ?
C1_5 O1_5 C4_5 105.9(5) . . ?
C1_5 O1_5 K1_2 118.9(5) . . ?
C4_5 O1_5 K1_2 103.8(5) . . ?
O1_5 C1_5 C2_5 105.8(5) . . ?
O1_5 C1_5 H1A_5 110.6 . . ?
C2_5 C1_5 H1A_5 110.6 . . ?
O1_5 C1_5 H1B_5 110.6 . . ?
C2_5 C1_5 H1B_5 110.6 . . ?
H1A_5 C1_5 H1B_5 108.7 . . ?
C3_5 C2_5 C1_5 104.8(5) . . ?
C3_5 C2_5 H2A_5 110.8 . . ?
C1_5 C2_5 H2A_5 110.8 . . ?
C3_5 C2_5 H2B_5 110.8 . . ?
C1_5 C2_5 H2B_5 110.8 . . ?
H2A_5 C2_5 H2B_5 108.9 . . ?
C2_5 C3_5 C4_5 105.3(5) . . ?
C2_5 C3_5 H3A_5 110.7 . . ?
C4_5 C3_5 H3A_5 110.7 . . ?
C2_5 C3_5 H3B_5 110.7 . . ?
C4_5 C3_5 H3B_5 110.7 . . ?
H3A_5 C3_5 H3B_5 108.8 . . ?
O1_5 C4_5 C3_5 102.2(5) . . ?
O1_5 C4_5 K1_2 52.2(4) . . ?
C3_5 C4_5 K1_2 93.7(6) . . ?
O1_5 C4_5 H4A_5 111.3 . . ?
C3_5 C4_5 H4A_5 111.3 . . ?
K1_2 C4_5 H4A_5 67.2 . . ?
O1_5 C4_5 H4B_5 111.3 . . ?
C3_5 C4_5 H4B_5 111.3 . . ?
K1_2 C4_5 H4B_5 153.5 . . ?
H4A_5 C4_5 H4B_5 109.2 . . ?
C1_51 O1_51 C4_51 105.7(7) . . ?
C1_51 O1_51 K1_2 118.4(15) . . ?
C4_51 O1_51 K1_2 116.2(12) . . ?
O1_51 C1_51 C2_51 108.6(6) . . ?
O1_51 C1_51 H1A_51 110.0 . . ?
C2_51 C1_51 H1A_51 110.0 . . ?
O1_51 C1_51 H1B_51 110.0 . . ?
C2_51 C1_51 H1B_51 110.0 . . ?
H1A_51 C1_51 H1B_51 108.4 . . ?
C1_51 C2_51 C3_51 103.8(6) . . ?
C1_51 C2_51 H2A_51 111.0 . . ?
C3_51 C2_51 H2A_51 111.0 . . ?
C1_51 C2_51 H2B_51 111.0 . . ?
C3_51 C2_51 H2B_51 111.0 . . ?
H2A_51 C2_51 H2B_51 109.0 . . ?
C2_51 C3_51 C4_51 100.5(7) . . ?
C2_51 C3_51 H3A_51 111.7 . . ?
C4_51 C3_51 H3A_51 111.7 . . ?
C2_51 C3_51 H3B_51 111.7 . . ?
C4_51 C3_51 H3B_51 111.7 . . ?
H3A_51 C3_51 H3B_51 109.4 . . ?
O1_51 C4_51 C3_51 102.8(7) . . ?
O1_51 C4_51 H4A_51 111.2 . . ?
C3_51 C4_51 H4A_51 111.2 . . ?
O1_51 C4_51 H4B_51 111.2 . . ?
C3_51 C4_51 H4B_51 111.2 . . ?
H4A_51 C4_51 H4B_51 109.1 . . ?
C1_6 O1_6 C4_6 108.9(6) . . ?
C1_6 O1_6 K1_2 135.0(18) . . ?
C4_6 O1_6 K1_2 98.3(17) . . ?
O1_6 C1_6 C2_6 107.4(7) . . ?
O1_6 C1_6 H1A_6 110.2 . . ?
C2_6 C1_6 H1A_6 110.2 . . ?
O1_6 C1_6 H1B_6 110.2 . . ?
C2_6 C1_6 H1B_6 110.2 . . ?
H1A_6 C1_6 H1B_6 108.5 . . ?
C3_6 C2_6 C1_6 102.1(8) . . ?
C3_6 C2_6 H2A_6 111.3 . . ?
C1_6 C2_6 H2A_6 111.3 . . ?
C3_6 C2_6 H2B_6 111.3 . . ?
C1_6 C2_6 H2B_6 111.3 . . ?
H2A_6 C2_6 H2B_6 109.2 . . ?
C2_6 C3_6 C4_6 100.6(8) . . ?
C2_6 C3_6 H3A_6 111.6 . . ?
C4_6 C3_6 H3A_6 111.6 . . ?
C2_6 C3_6 H3B_6 111.6 . . ?
C4_6 C3_6 H3B_6 111.6 . . ?
H3A_6 C3_6 H3B_6 109.4 . . ?
O1_6 C4_6 C3_6 105.6(8) . . ?
O1_6 C4_6 K1_2 55.9(14) . . ?
C3_6 C4_6 K1_2 127(2) . . ?
O1_6 C4_6 H4A_6 110.6 . . ?
C3_6 C4_6 H4A_6 110.6 . . ?
K1_2 C4_6 H4A_6 122.6 . . ?
O1_6 C4_6 H4B_6 110.6 . . ?
C3_6 C4_6 H4B_6 110.6 . . ?
K1_2 C4_6 H4B_6 54.9 . . ?
H4A_6 C4_6 H4B_6 108.8 . . ?
C4_4 O1_4 C1_4 106.5(5) . . ?
O1_4 C1_4 C2_4 104.8(5) . . ?
O1_4 C1_4 H1A_4 110.8 . . ?
C2_4 C1_4 H1A_4 110.8 . . ?
O1_4 C1_4 H1B_4 110.8 . . ?
C2_4 C1_4 H1B_4 110.8 . . ?
H1A_4 C1_4 H1B_4 108.9 . . ?
C3_4 C2_4 C1_4 105.8(5) . . ?
C3_4 C2_4 H2A_4 110.6 . . ?
C1_4 C2_4 H2A_4 110.6 . . ?
C3_4 C2_4 H2B_4 110.6 . . ?
C1_4 C2_4 H2B_4 110.6 . . ?
H2A_4 C2_4 H2B_4 108.7 . . ?
C4_4 C3_4 C2_4 104.5(4) . . ?
C4_4 C3_4 H3A_4 110.9 . . ?
C2_4 C3_4 H3A_4 110.9 . . ?
C4_4 C3_4 H3B_4 110.9 . . ?
C2_4 C3_4 H3B_4 110.9 . . ?
H3A_4 C3_4 H3B_4 108.9 . . ?
O1_4 C4_4 C3_4 108.1(5) . . ?
O1_4 C4_4 H4A_4 110.1 . . ?
C3_4 C4_4 H4A_4 110.1 . . ?
O1_4 C4_4 H4B_4 110.1 . . ?
C3_4 C4_4 H4B_4 110.1 . . ?
H4A_4 C4_4 H4B_4 108.4 . . ?
C1_41 O1_41 C4_41 106.6(7) . . ?
O1_41 C1_41 C2_41 108.0(6) . . ?
O1_41 C1_41 H1A_41 110.1 . . ?
C2_41 C1_41 H1A_41 110.1 . . ?
O1_41 C1_41 H1B_41 110.1 . . ?
C2_41 C1_41 H1B_41 110.1 . . ?
H1A_41 C1_41 H1B_41 108.4 . . ?
C1_41 C2_41 C3_41 105.8(5) . . ?
C1_41 C2_41 H2A_41 110.6 . . ?
C3_41 C2_41 H2A_41 110.6 . . ?
C1_41 C2_41 H2B_41 110.6 . . ?
C3_41 C2_41 H2B_41 110.6 . . ?
H2A_41 C2_41 H2B_41 108.7 . . ?
C4_41 C3_41 C2_41 103.5(6) . . ?
C4_41 C3_41 H3A_41 111.1 . . ?
C2_41 C3_41 H3A_41 111.1 . . ?
C4_41 C3_41 H3B_41 111.1 . . ?
C2_41 C3_41 H3B_41 111.1 . . ?
H3A_41 C3_41 H3B_41 109.0 . . ?
O1_41 C4_41 C3_41 105.4(7) . . ?
O1_41 C4_41 H4A_41 110.7 . . ?
C3_41 C4_41 H4A_41 110.7 . . ?
O1_41 C4_41 H4B_41 110.7 . . ?
C3_41 C4_41 H4B_41 110.7 . . ?
H4A_41 C4_41 H4B_41 108.8 . . ?
C1_7 O1_7 C4_7 107.9(5) . . ?
O1_7 C1_7 C2_7 108.0(5) . . ?
O1_7 C1_7 H1A_7 110.1 . . ?
C2_7 C1_7 H1A_7 110.1 . . ?
O1_7 C1_7 H1B_7 110.1 . . ?
C2_7 C1_7 H1B_7 110.1 . . ?
H1A_7 C1_7 H1B_7 108.4 . . ?
C1_7 C2_7 C3_7 102.3(6) . . ?
C1_7 C2_7 H2A_7 111.3 . . ?
C3_7 C2_7 H2A_7 111.3 . . ?
C1_7 C2_7 H2B_7 111.3 . . ?
C3_7 C2_7 H2B_7 111.3 . . ?
H2A_7 C2_7 H2B_7 109.2 . . ?
C2_7 C3_7 C4_7 99.4(5) . . ?
C2_7 C3_7 H3A_7 111.9 . . ?
C4_7 C3_7 H3A_7 111.9 . . ?
C2_7 C3_7 H3B_7 111.9 . . ?
C4_7 C3_7 H3B_7 111.9 . . ?
H3A_7 C3_7 H3B_7 109.6 . . ?
O1_7 C4_7 C3_7 104.8(5) . . ?
O1_7 C4_7 H4A_7 110.8 . . ?
C3_7 C4_7 H4A_7 110.8 . . ?
O1_7 C4_7 H4B_7 110.8 . . ?
C3_7 C4_7 H4B_7 110.8 . . ?
H4A_7 C4_7 H4B_7 108.9 . . ?
C4_8 O1_8 C1_8 106.6(6) . . ?
O1_8 C1_8 C2_8 107.9(5) . . ?
O1_8 C1_8 H1A_8 110.1 . . ?
C2_8 C1_8 H1A_8 110.1 . . ?
O1_8 C1_8 H1B_8 110.1 . . ?
C2_8 C1_8 H1B_8 110.1 . . ?
H1A_8 C1_8 H1B_8 108.4 . . ?
C3_8 C2_8 C1_8 102.3(6) . . ?
C3_8 C2_8 H2A_8 111.3 . . ?
C1_8 C2_8 H2A_8 111.3 . . ?
C3_8 C2_8 H2B_8 111.3 . . ?
C1_8 C2_8 H2B_8 111.3 . . ?
H2A_8 C2_8 H2B_8 109.2 . . ?
C4_8 C3_8 C2_8 101.6(7) . . ?
C4_8 C3_8 H3A_8 111.5 . . ?
C2_8 C3_8 H3A_8 111.5 . . ?
C4_8 C3_8 H3B_8 111.5 . . ?
C2_8 C3_8 H3B_8 111.5 . . ?
H3A_8 C3_8 H3B_8 109.3 . . ?
O1_8 C4_8 C3_8 105.5(7) . . ?
O1_8 C4_8 H4A_8 110.6 . . ?
C3_8 C4_8 H4A_8 110.6 . . ?
O1_8 C4_8 H4B_8 110.6 . . ?
C3_8 C4_8 H4B_8 110.6 . . ?
H4A_8 C4_8 H4B_8 108.8 . . ?
C4_9 O1_9 C1_9 108.8(6) . . ?
O1_9 C1_9 C2_9 105.2(7) . . ?
O1_9 C1_9 H1A_9 110.7 . . ?
C2_9 C1_9 H1A_9 110.7 . . ?
O1_9 C1_9 H1B_9 110.7 . . ?
C2_9 C1_9 H1B_9 110.7 . . ?
H1A_9 C1_9 H1B_9 108.8 . . ?
C1_9 C2_9 C3_9 99.4(7) . . ?
C1_9 C2_9 H2A_9 111.9 . . ?
C3_9 C2_9 H2A_9 111.9 . . ?
C1_9 C2_9 H2B_9 111.9 . . ?
C3_9 C2_9 H2B_9 111.9 . . ?
H2A_9 C2_9 H2B_9 109.6 . . ?
C4_9 C3_9 C2_9 100.8(7) . . ?
C4_9 C3_9 H3A_9 111.6 . . ?
C2_9 C3_9 H3A_9 111.6 . . ?
C4_9 C3_9 H3B_9 111.6 . . ?
C2_9 C3_9 H3B_9 111.6 . . ?
H3A_9 C3_9 H3B_9 109.4 . . ?
O1_9 C4_9 C3_9 107.8(6) . . ?
O1_9 C4_9 H4A_9 110.2 . . ?
C3_9 C4_9 H4A_9 110.2 . . ?
O1_9 C4_9 H4B_9 110.1 . . ?
C3_9 C4_9 H4B_9 110.1 . . ?
H4A_9 C4_9 H4B_9 108.5 . . ?
C1_16 O1_16 C4_16 108.7(6) . . ?
O1_16 C1_16 C2_16 107.5(7) . . ?
O1_16 C1_16 H1A_16 110.2 . . ?
C2_16 C1_16 H1A_16 110.2 . . ?
O1_16 C1_16 H1B_16 110.2 . . ?
C2_16 C1_16 H1B_16 110.2 . . ?
H1A_16 C1_16 H1B_16 108.5 . . ?
C1_16 C2_16 C3_16 100.5(8) . . ?
C1_16 C2_16 H2A_16 111.7 . . ?
C3_16 C2_16 H2A_16 111.7 . . ?
C1_16 C2_16 H2B_16 111.7 . . ?
C3_16 C2_16 H2B_16 111.7 . . ?
H2A_16 C2_16 H2B_16 109.4 . . ?
C4_16 C3_16 C2_16 100.2(8) . . ?
C4_16 C3_16 H3A_16 111.7 . . ?
C2_16 C3_16 H3A_16 111.7 . . ?
C4_16 C3_16 H3B_16 111.7 . . ?
C2_16 C3_16 H3B_16 111.7 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
O1_16 C4_16 C3_16 104.8(8) . . ?
O1_16 C4_16 H4A_16 110.8 . . ?
C3_16 C4_16 H4A_16 110.8 . . ?
O1_16 C4_16 H4B_16 110.8 . . ?
C3_16 C4_16 H4B_16 110.8 . . ?
H4A_16 C4_16 H4B_16 108.9 . . ?
C4_10 O1_10 C1_10 108.7(6) . . ?
O1_10 C1_10 C2_10 107.3(6) . . ?
O1_10 C1_10 H1A_10 110.3 . . ?
C2_10 C1_10 H1A_10 110.3 . . ?
O1_10 C1_10 H1B_10 110.3 . . ?
C2_10 C1_10 H1B_10 110.3 . . ?
H1A_10 C1_10 H1B_10 108.5 . . ?
C3_10 C2_10 C1_10 104.1(7) . . ?
C3_10 C2_10 H2A_10 110.9 . . ?
C1_10 C2_10 H2A_10 110.9 . . ?
C3_10 C2_10 H2B_10 110.9 . . ?
C1_10 C2_10 H2B_10 110.9 . . ?
H2A_10 C2_10 H2B_10 108.9 . . ?
C2_10 C3_10 C4_10 104.1(7) . . ?
C2_10 C3_10 H3A_10 110.9 . . ?
C4_10 C3_10 H3A_10 110.9 . . ?
C2_10 C3_10 H3B_10 110.9 . . ?
C4_10 C3_10 H3B_10 110.9 . . ?
H3A_10 C3_10 H3B_10 109.0 . . ?
O1_10 C4_10 C3_10 108.2(6) . . ?
O1_10 C4_10 H4A_10 110.1 . . ?
C3_10 C4_10 H4A_10 110.1 . . ?
O1_10 C4_10 H4B_10 110.1 . . ?
C3_10 C4_10 H4B_10 110.1 . . ?
H4A_10 C4_10 H4B_10 108.4 . . ?
C1_11 O1_11 C4_11 109.3(6) . . ?
O1_11 C1_11 C2_11 107.7(6) . . ?
O1_11 C1_11 H1A_11 110.2 . . ?
C2_11 C1_11 H1A_11 110.2 . . ?
O1_11 C1_11 H1B_11 110.2 . . ?
C2_11 C1_11 H1B_11 110.2 . . ?
H1A_11 C1_11 H1B_11 108.5 . . ?
C1_11 C2_11 C3_11 103.0(7) . . ?
C1_11 C2_11 H2A_11 111.2 . . ?
C3_11 C2_11 H2A_11 111.2 . . ?
C1_11 C2_11 H2B_11 111.2 . . ?
C3_11 C2_11 H2B_11 111.2 . . ?
H2A_11 C2_11 H2B_11 109.1 . . ?
C4_11 C3_11 C2_11 102.1(7) . . ?
C4_11 C3_11 H3A_11 111.4 . . ?
C2_11 C3_11 H3A_11 111.4 . . ?
C4_11 C3_11 H3B_11 111.4 . . ?
C2_11 C3_11 H3B_11 111.4 . . ?
H3A_11 C3_11 H3B_11 109.2 . . ?
O1_11 C4_11 C3_11 106.2(7) . . ?
O1_11 C4_11 H4A_11 110.5 . . ?
C3_11 C4_11 H4A_11 110.5 . . ?
O1_11 C4_11 H4B_11 110.5 . . ?
C3_11 C4_11 H4B_11 110.5 . . ?
H4A_11 C4_11 H4B_11 108.7 . . ?
C1_12 O1_12 C4_12 108.7(6) . . ?
O1_12 C1_12 C2_12 107.7(7) . . ?
O1_12 C1_12 H1A_12 110.2 . . ?
C2_12 C1_12 H1A_12 110.2 . . ?
O1_12 C1_12 H1B_12 110.2 . . ?
C2_12 C1_12 H1B_12 110.2 . . ?
H1A_12 C1_12 H1B_12 108.5 . . ?
C3_12 C2_12 C1_12 102.7(9) . . ?
C3_12 C2_12 H2A_12 111.2 . . ?
C1_12 C2_12 H2A_12 111.2 . . ?
C3_12 C2_12 H2B_12 111.2 . . ?
C1_12 C2_12 H2B_12 111.2 . . ?
H2A_12 C2_12 H2B_12 109.1 . . ?
C2_12 C3_12 C4_12 101.7(8) . . ?
C2_12 C3_12 H3A_12 111.4 . . ?
C4_12 C3_12 H3A_12 111.4 . . ?
C2_12 C3_12 H3B_12 111.4 . . ?
C4_12 C3_12 H3B_12 111.4 . . ?
H3A_12 C3_12 H3B_12 109.3 . . ?
O1_12 C4_12 C3_12 105.9(8) . . ?
O1_12 C4_12 H4A_12 110.6 . . ?
C3_12 C4_12 H4A_12 110.6 . . ?
O1_12 C4_12 H4B_12 110.6 . . ?
C3_12 C4_12 H4B_12 110.6 . . ?
H4A_12 C4_12 H4B_12 108.7 . . ?
C4_13 O1_13 C1_13 105.3(8) . . ?
O1_13 C1_13 C2_13 103.6(7) . . ?
O1_13 C1_13 H1A_13 111.0 . . ?
C2_13 C1_13 H1A_13 111.0 . . ?
O1_13 C1_13 H1B_13 111.0 . . ?
C2_13 C1_13 H1B_13 111.0 . . ?
H1A_13 C1_13 H1B_13 109.0 . . ?
C3_13 C2_13 C1_13 103.6(7) . . ?
C3_13 C2_13 H2A_13 111.0 . . ?
C1_13 C2_13 H2A_13 111.0 . . ?
C3_13 C2_13 H2B_13 111.0 . . ?
C1_13 C2_13 H2B_13 111.0 . . ?
H2A_13 C2_13 H2B_13 109.0 . . ?
C2_13 C3_13 C4_13 105.5(5) . . ?
C2_13 C3_13 H3A_13 110.6 . . ?
C4_13 C3_13 H3A_13 110.6 . . ?
C2_13 C3_13 H3B_13 110.6 . . ?
C4_13 C3_13 H3B_13 110.6 . . ?
H3A_13 C3_13 H3B_13 108.8 . . ?
O1_13 C4_13 C3_13 107.0(6) . . ?
O1_13 C4_13 H4A_13 110.3 . . ?
C3_13 C4_13 H4A_13 110.3 . . ?
O1_13 C4_13 H4B_13 110.3 . . ?
C3_13 C4_13 H4B_13 110.3 . . ?
H4A_13 C4_13 H4B_13 108.6 . . ?
C1_14 O1_14 C4_14 109.8(6) . . ?
O1_14 C1_14 C2_14 107.3(7) . . ?
O1_14 C1_14 H1A_14 110.2 . . ?
C2_14 C1_14 H1A_14 110.2 . . ?
O1_14 C1_14 H1B_14 110.2 . . ?
C2_14 C1_14 H1B_14 110.2 . . ?
H1A_14 C1_14 H1B_14 108.5 . . ?
C3_14 C2_14 C1_14 103.8(7) . . ?
C3_14 C2_14 H2A_14 111.0 . . ?
C1_14 C2_14 H2A_14 111.0 . . ?
C3_14 C2_14 H2B_14 111.0 . . ?
C1_14 C2_14 H2B_14 111.0 . . ?
H2A_14 C2_14 H2B_14 109.0 . . ?
C2_14 C3_14 C4_14 104.5(7) . . ?
C2_14 C3_14 H3A_14 110.8 . . ?
C4_14 C3_14 H3A_14 110.8 . . ?
C2_14 C3_14 H3B_14 110.8 . . ?
C4_14 C3_14 H3B_14 110.8 . . ?
H3A_14 C3_14 H3B_14 108.9 . . ?
O1_14 C4_14 C3_14 107.8(6) . . ?
O1_14 C4_14 H4A_14 110.1 . . ?
C3_14 C4_14 H4A_14 110.1 . . ?
O1_14 C4_14 H4B_14 110.1 . . ?
C3_14 C4_14 H4B_14 110.1 . . ?
H4A_14 C4_14 H4B_14 108.5 . . ?
C1_15 O1_15 C4_15 108.7(6) . . ?
O1_15 C1_15 C2_15 107.5(7) . . ?
O1_15 C1_15 H1A_15 110.2 . . ?
C2_15 C1_15 H1A_15 110.2 . . ?
O1_15 C1_15 H1B_15 110.2 . . ?
C2_15 C1_15 H1B_15 110.2 . . ?
H1A_15 C1_15 H1B_15 108.5 . . ?
C3_15 C2_15 C1_15 102.2(8) . . ?
C3_15 C2_15 H2A_15 111.3 . . ?
C1_15 C2_15 H2A_15 111.3 . . ?
C3_15 C2_15 H2B_15 111.3 . . ?
C1_15 C2_15 H2B_15 111.3 . . ?
H2A_15 C2_15 H2B_15 109.2 . . ?
C2_15 C3_15 C4_15 101.5(8) . . ?
C2_15 C3_15 H3A_15 111.5 . . ?
C4_15 C3_15 H3A_15 111.5 . . ?
C2_15 C3_15 H3B_15 111.5 . . ?
C4_15 C3_15 H3B_15 111.5 . . ?
H3A_15 C3_15 H3B_15 109.3 . . ?
O1_15 C4_15 C3_15 106.6(8) . . ?
O1_15 C4_15 H4A_15 110.4 . . ?
C3_15 C4_15 H4A_15 110.4 . . ?
O1_15 C4_15 H4B_15 110.4 . . ?
C3_15 C4_15 H4B_15 110.4 . . ?
H4A_15 C4_15 H4B_15 108.6 . . ?

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
C26_1 C1_1 C2_1 C7_1 27.1(5) . . . . ?
C50_1 C1_1 C2_1 C7_1 -148.8(3) . . . . ?
C26_1 C1_1 C2_1 C3_1 -155.9(3) . . . . ?
C50_1 C1_1 C2_1 C3_1 28.2(5) . . . . ?
C7_1 C2_1 C3_1 C4_1 3.6(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -173.7(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.8(5) . . . . ?
C3_1 C4_1 C5_1 B1_1 178.7(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.9(5) . . . . ?
B1_1 C5_1 C6_1 C7_1 -178.7(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.9(5) . . . . ?
C3_1 C2_1 C7_1 C6_1 -3.5(5) . . . . ?
C1_1 C2_1 C7_1 C6_1 173.7(3) . . . . ?
C13_1 C8_1 C9_1 C10_1 4.1(5) . . . . ?
B1_1 C8_1 C9_1 C10_1 -177.6(3) . . . . ?
C13_1 C8_1 C9_1 C14_1 179.8(3) . . . . ?
B1_1 C8_1 C9_1 C14_1 -1.9(5) . . . . ?
C8_1 C9_1 C10_1 C11_1 -3.9(6) . . . . ?
C14_1 C9_1 C10_1 C11_1 -179.8(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.8(6) . . . . ?
C9_1 C10_1 C11_1 C15_1 178.9(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 2.0(6) . . . . ?
C15_1 C11_1 C12_1 C13_1 -176.1(4) . . . . ?
C11_1 C12_1 C13_1 C8_1 -1.6(5) . . . . ?
C11_1 C12_1 C13_1 C16_1 179.0(4) . . . . ?
C9_1 C8_1 C13_1 C12_1 -1.5(5) . . . . ?
B1_1 C8_1 C13_1 C12_1 -179.8(3) . . . . ?
C9_1 C8_1 C13_1 C16_1 177.9(3) . . . . ?
B1_1 C8_1 C13_1 C16_1 -0.4(5) . . . . ?
C22_1 C17_1 C18_1 C19_1 1.6(4) . . . . ?
B1_1 C17_1 C18_1 C19_1 -174.8(3) . . . . ?
C22_1 C17_1 C18_1 C23_1 177.4(3) . . . . ?
B1_1 C17_1 C18_1 C23_1 0.9(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -1.6(5) . . . . ?
C23_1 C18_1 C19_1 C20_1 -177.4(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.3(5) . . . . ?
C18_1 C19_1 C20_1 C24_1 177.3(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 1.1(5) . . . . ?
C24_1 C20_1 C21_1 C22_1 -176.0(4) . . . . ?
C20_1 C21_1 C22_1 C17_1 -1.0(5) . . . . ?
C20_1 C21_1 C22_1 C25_1 179.2(3) . . . . ?
C18_1 C17_1 C22_1 C21_1 -0.4(5) . . . . ?
B1_1 C17_1 C22_1 C21_1 176.0(3) . . . . ?
C18_1 C17_1 C22_1 C25_1 179.4(3) . . . . ?
B1_1 C17_1 C22_1 C25_1 -4.2(5) . . . . ?
C2_1 C1_1 C26_1 C27_1 31.7(5) . . . . ?
C50_1 C1_1 C26_1 C27_1 -152.3(3) . . . . ?
C2_1 C1_1 C26_1 C31_1 -147.5(3) . . . . ?
C50_1 C1_1 C26_1 C31_1 28.4(4) . . . . ?
C31_1 C26_1 C27_1 C28_1 0.5(4) . . . . ?
C1_1 C26_1 C27_1 C28_1 -178.8(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 -0.3(5) . . . . ?
C27_1 C28_1 C29_1 C30_1 0.5(5) . . . . ?
C27_1 C28_1 C29_1 B2_1 -179.4(3) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.9(5) . . . . ?
B2_1 C29_1 C30_1 C31_1 179.0(3) . . . . ?
C29_1 C30_1 C31_1 C26_1 1.1(5) . . . . ?
C27_1 C26_1 C31_1 C30_1 -0.9(4) . . . . ?
C1_1 C26_1 C31_1 C30_1 178.4(3) . . . . ?
C37_1 C32_1 C33_1 C34_1 -2.5(5) . . . . ?
B2_1 C32_1 C33_1 C34_1 174.7(3) . . . . ?
C37_1 C32_1 C33_1 C38_1 174.2(3) . . . . ?
B2_1 C32_1 C33_1 C38_1 -8.5(5) . . . . ?
C32_1 C33_1 C34_1 C35_1 1.8(6) . . . . ?
C38_1 C33_1 C34_1 C35_1 -175.1(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.3(6) . . . . ?
C33_1 C34_1 C35_1 C39_1 178.6(4) . . . . ?
C34_1 C35_1 C36_1 C37_1 -1.6(6) . . . . ?
C39_1 C35_1 C36_1 C37_1 -179.9(4) . . . . ?
C35_1 C36_1 C37_1 C32_1 0.9(6) . . . . ?
C35_1 C36_1 C37_1 C40_1 -178.5(4) . . . . ?
C33_1 C32_1 C37_1 C36_1 1.2(5) . . . . ?
B2_1 C32_1 C37_1 C36_1 -176.1(3) . . . . ?
C33_1 C32_1 C37_1 C40_1 -179.4(4) . . . . ?
B2_1 C32_1 C37_1 C40_1 3.2(6) . . . . ?
C46_1 C41_1 C42_1 C43_1 -1.0(5) . . . . ?
B2_1 C41_1 C42_1 C43_1 -179.8(3) . . . . ?
C46_1 C41_1 C42_1 C47_1 173.8(3) . . . . ?
B2_1 C41_1 C42_1 C47_1 -4.9(5) . . . . ?
C41_1 C42_1 C43_1 C44_1 2.5(6) . . . . ?
C47_1 C42_1 C43_1 C44_1 -172.4(4) . . . . ?
C42_1 C43_1 C44_1 C45_1 -2.2(7) . . . . ?
C42_1 C43_1 C44_1 C48_1 175.6(5) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.5(7) . . . . ?
C48_1 C44_1 C45_1 C46_1 -177.4(5) . . . . ?
C42_1 C41_1 C46_1 C45_1 -0.6(6) . . . . ?
B2_1 C41_1 C46_1 C45_1 178.2(4) . . . . ?
C42_1 C41_1 C46_1 C49_1 176.8(4) . . . . ?
B2_1 C41_1 C46_1 C49_1 -4.5(6) . . . . ?
C44_1 C45_1 C46_1 C41_1 0.8(7) . . . . ?
C44_1 C45_1 C46_1 C49_1 -176.7(4) . . . . ?
C2_1 C1_1 C50_1 C55_1 27.3(5) . . . . ?
C26_1 C1_1 C50_1 C55_1 -148.6(3) . . . . ?
C2_1 C1_1 C50_1 C51_1 -152.7(3) . . . . ?
C26_1 C1_1 C50_1 C51_1 31.3(4) . . . . ?
C55_1 C50_1 C51_1 C52_1 1.1(5) . . . . ?
C1_1 C50_1 C51_1 C52_1 -178.8(3) . . . . ?
C50_1 C51_1 C52_1 C53_1 -3.0(5) . . . . ?
C51_1 C52_1 C53_1 C54_1 1.6(5) . . . . ?
C51_1 C52_1 C53_1 B3_1 -175.5(3) . . . . ?
C56_1 B3_1 C53_1 C52_1 -27.4(6) . . . . ?
C65_1 B3_1 C53_1 C52_1 152.9(3) . . . . ?
C56_1 B3_1 C53_1 C54_1 155.6(4) . . . . ?
C65_1 B3_1 C53_1 C54_1 -24.1(5) . . . . ?
C52_1 C53_1 C54_1 C55_1 1.5(5) . . . . ?
B3_1 C53_1 C54_1 C55_1 178.7(3) . . . . ?
C53_1 C54_1 C55_1 C50_1 -3.4(6) . . . . ?
C51_1 C50_1 C55_1 C54_1 2.0(5) . . . . ?
C1_1 C50_1 C55_1 C54_1 -178.1(3) . . . . ?
C53_1 B3_1 C56_1 C61_1 129.3(4) . . . . ?
C65_1 B3_1 C56_1 C61_1 -51.0(6) . . . . ?
C53_1 B3_1 C56_1 C57_1 -48.6(5) . . . . ?
C65_1 B3_1 C56_1 C57_1 131.0(4) . . . . ?
C61_1 C56_1 C57_1 C58_1 -2.4(6) . . . . ?
B3_1 C56_1 C57_1 C58_1 175.6(4) . . . . ?
C61_1 C56_1 C57_1 C62_1 175.3(4) . . . . ?
B3_1 C56_1 C57_1 C62_1 -6.7(6) . . . . ?
C56_1 C57_1 C58_1 C59_1 0.2(6) . . . . ?
C62_1 C57_1 C58_1 C59_1 -177.7(4) . . . . ?
C57_1 C58_1 C59_1 C60_1 1.2(7) . . . . ?
C57_1 C58_1 C59_1 C63_1 -176.6(5) . . . . ?
C58_1 C59_1 C60_1 C61_1 -0.3(7) . . . . ?
C63_1 C59_1 C60_1 C61_1 177.5(5) . . . . ?
C59_1 C60_1 C61_1 C56_1 -2.0(7) . . . . ?
C59_1 C60_1 C61_1 C64_1 -177.4(4) . . . . ?
C57_1 C56_1 C61_1 C60_1 3.3(6) . . . . ?
B3_1 C56_1 C61_1 C60_1 -174.7(4) . . . . ?
C57_1 C56_1 C61_1 C64_1 178.5(4) . . . . ?
B3_1 C56_1 C61_1 C64_1 0.5(6) . . . . ?
C53_1 B3_1 C65_1 C66_1 115.5(4) . . . . ?
C56_1 B3_1 C65_1 C66_1 -64.2(5) . . . . ?
C53_1 B3_1 C65_1 C70_1 -61.1(5) . . . . ?
C56_1 B3_1 C65_1 C70_1 119.3(4) . . . . ?
C70_1 C65_1 C66_1 C67_1 1.1(5) . . . . ?
B3_1 C65_1 C66_1 C67_1 -175.5(3) . . . . ?
C70_1 C65_1 C66_1 C71_1 177.6(3) . . . . ?
B3_1 C65_1 C66_1 C71_1 1.0(5) . . . . ?
C65_1 C66_1 C67_1 C68_1 -1.3(6) . . . . ?
C71_1 C66_1 C67_1 C68_1 -178.0(4) . . . . ?
C66_1 C67_1 C68_1 C69_1 0.7(6) . . . . ?
C66_1 C67_1 C68_1 C72_1 177.4(4) . . . . ?
C67_1 C68_1 C69_1 C70_1 0.3(6) . . . . ?
C72_1 C68_1 C69_1 C70_1 -176.5(4) . . . . ?
C68_1 C69_1 C70_1 C65_1 -0.5(6) . . . . ?
C68_1 C69_1 C70_1 C73_1 179.3(4) . . . . ?
C66_1 C65_1 C70_1 C69_1 -0.2(5) . . . . ?
B3_1 C65_1 C70_1 C69_1 176.5(3) . . . . ?
C66_1 C65_1 C70_1 C73_1 -180.0(4) . . . . ?
B3_1 C65_1 C70_1 C73_1 -3.3(5) . . . . ?
C30_1 C29_1 B2_1 C32_1 167.8(3) . . . . ?
C28_1 C29_1 B2_1 C32_1 -12.3(5) . . . . ?
C30_1 C29_1 B2_1 C41_1 -12.1(5) . . . . ?
C28_1 C29_1 B2_1 C41_1 167.8(3) . . . . ?
C33_1 C32_1 B2_1 C29_1 -54.0(5) . . . . ?
C37_1 C32_1 B2_1 C29_1 123.1(4) . . . . ?
C33_1 C32_1 B2_1 C41_1 125.9(4) . . . . ?
C37_1 C32_1 B2_1 C41_1 -57.0(5) . . . . ?
C46_1 C41_1 B2_1 C29_1 -59.2(5) . . . . ?
C42_1 C41_1 B2_1 C29_1 119.5(4) . . . . ?
C46_1 C41_1 B2_1 C32_1 120.9(4) . . . . ?
C42_1 C41_1 B2_1 C32_1 -60.4(5) . . . . ?
C6_1 C5_1 B1_1 C17_1 -7.9(5) . . . . ?
C4_1 C5_1 B1_1 C17_1 171.5(3) . . . . ?
C6_1 C5_1 B1_1 C8_1 172.9(3) . . . . ?
C4_1 C5_1 B1_1 C8_1 -7.7(5) . . . . ?
C22_1 C17_1 B1_1 C5_1 -61.4(4) . . . . ?
C18_1 C17_1 B1_1 C5_1 114.8(3) . . . . ?
C22_1 C17_1 B1_1 C8_1 117.8(4) . . . . ?
C18_1 C17_1 B1_1 C8_1 -66.0(4) . . . . ?
C9_1 C8_1 B1_1 C5_1 -63.0(5) . . . . ?
C13_1 C8_1 B1_1 C5_1 115.2(4) . . . . ?
C9_1 C8_1 B1_1 C17_1 117.8(4) . . . . ?
C13_1 C8_1 B1_1 C17_1 -64.0(4) . . . . ?
C18_2 O1_2 C2_2 C3_2 177.2(4) . . . . ?
K1_2 O1_2 C2_2 C3_2 48.9(4) . . . . ?
O1_2 C2_2 C3_2 O4_2 -68.7(5) . . . . ?
O4_2 C5_2 C6_2 O7_2 66.4(5) . . . . ?
O7_2 C8_2 C9_2 O10_2 -66.1(4) . . . . ?
O10_2 C11_2 C12_2 O13_2 63.1(4) . . . . ?
O13_2 C14_2 C15_2 O16_2 -64.7(5) . . . . ?
C2_2 O1_2 C18_2 C17_2 175.5(4) . . . . ?
K1_2 O1_2 C18_2 C17_2 -55.4(4) . . . . ?
O16_2 C17_2 C18_2 O1_2 69.7(4) . . . . ?
C14_2 C15_2 O16_2 C17_2 -175.9(3) . . . . ?
C14_2 C15_2 O16_2 K1_2 55.2(4) . . . . ?
C18_2 C17_2 O16_2 C15_2 -175.6(3) . . . . ?
C18_2 C17_2 O16_2 K1_2 -46.7(4) . . . . ?
C11_2 C12_2 O13_2 C14_2 172.3(3) . . . . ?
C11_2 C12_2 O13_2 K1_2 -50.2(4) . . . . ?
C15_2 C14_2 O13_2 C12_2 178.4(4) . . . . ?
C15_2 C14_2 O13_2 K1_2 41.9(4) . . . . ?
C12_2 C11_2 O10_2 C9_2 179.8(3) . . . . ?
C12_2 C11_2 O10_2 K1_2 -45.7(4) . . . . ?
C8_2 C9_2 O10_2 C11_2 -174.1(3) . . . . ?
C8_2 C9_2 O10_2 K1_2 50.4(3) . . . . ?
C9_2 C8_2 O7_2 C6_2 -174.4(3) . . . . ?
C9_2 C8_2 O7_2 K1_2 49.0(4) . . . . ?
C5_2 C6_2 O7_2 C8_2 178.4(4) . . . . ?
C5_2 C6_2 O7_2 K1_2 -45.8(5) . . . . ?
C2_2 C3_2 O4_2 C5_2 178.9(4) . . . . ?
C2_2 C3_2 O4_2 K1_2 51.4(5) . . . . ?
C6_2 C5_2 O4_2 C3_2 179.2(4) . . . . ?
C6_2 C5_2 O4_2 K1_2 -54.1(5) . . . . ?
C4_3 O1_3 C1_3 C2_3 44.3(6) . . . . ?
K1_2 O1_3 C1_3 C2_3 -165.0(4) . . . . ?
O1_3 C1_3 C2_3 C3_3 -32.4(7) . . . . ?
C1_3 C2_3 C3_3 C4_3 10.3(8) . . . . ?
C1_3 O1_3 C4_3 C3_3 -38.9(7) . . . . ?
K1_2 O1_3 C4_3 C3_3 175.1(5) . . . . ?
C2_3 C3_3 C4_3 O1_3 18.6(8) . . . . ?
C4_31 O1_31 C1_31 C2_31 -33.8(13) . . . . ?
K1_2 O1_31 C1_31 C2_31 -160.8(9) . . . . ?
C4_31 O1_31 C1_31 K1_2 127.0(10) . . . . ?
O1_31 C1_31 C2_31 C3_31 43.7(13) . . . . ?
K1_2 C1_31 C2_31 C3_31 18(2) . . . . ?
C1_31 C2_31 C3_31 C4_31 -37.3(14) . . . . ?
C1_31 O1_31 C4_31 C3_31 9.6(15) . . . . ?
K1_2 O1_31 C4_31 C3_31 129.8(12) . . . . ?
C2_31 C3_31 C4_31 O1_31 17.7(16) . . . . ?
C4_5 O1_5 C1_5 C2_5 34.5(10) . . . . ?
K1_2 O1_5 C1_5 C2_5 -81.7(7) . . . . ?
O1_5 C1_5 C2_5 C3_5 -13.5(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -11.2(11) . . . . ?
C1_5 O1_5 C4_5 C3_5 -40.9(9) . . . . ?
K1_2 O1_5 C4_5 C3_5 85.1(7) . . . . ?
C1_5 O1_5 C4_5 K1_2 -126.0(6) . . . . ?
C2_5 C3_5 C4_5 O1_5 31.4(10) . . . . ?
C2_5 C3_5 C4_5 K1_2 83.5(7) . . . . ?
C4_51 O1_51 C1_51 C2_51 -19(3) . . . . ?
K1_2 O1_51 C1_51 C2_51 113.2(19) . . . . ?
O1_51 C1_51 C2_51 C3_51 -8(3) . . . . ?
C1_51 C2_51 C3_51 C4_51 30(2) . . . . ?
C1_51 O1_51 C4_51 C3_51 39(2) . . . . ?
K1_2 O1_51 C4_51 C3_51 -94.9(14) . . . . ?
C2_51 C3_51 C4_51 O1_51 -42.5(18) . . . . ?
C4_6 O1_6 C1_6 C2_6 5(4) . . . . ?
K1_2 O1_6 C1_6 C2_6 129(2) . . . . ?
O1_6 C1_6 C2_6 C3_6 -28(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 37(2) . . . . ?
C1_6 O1_6 C4_6 C3_6 19(3) . . . . ?
K1_2 O1_6 C4_6 C3_6 -124(2) . . . . ?
C1_6 O1_6 C4_6 K1_2 144(2) . . . . ?
C2_6 C3_6 C4_6 O1_6 -36(3) . . . . ?
C2_6 C3_6 C4_6 K1_2 -94.5(19) . . . . ?
C4_4 O1_4 C1_4 C2_4 -32.9(11) . . . . ?
O1_4 C1_4 C2_4 C3_4 24.6(11) . . . . ?
C1_4 C2_4 C3_4 C4_4 -7.8(12) . . . . ?
C1_4 O1_4 C4_4 C3_4 28.5(11) . . . . ?
C2_4 C3_4 C4_4 O1_4 -12.3(12) . . . . ?
C4_41 O1_41 C1_41 C2_41 -26(2) . . . . ?
O1_41 C1_41 C2_41 C3_41 7(3) . . . . ?
C1_41 C2_41 C3_41 C4_41 13(2) . . . . ?
C1_41 O1_41 C4_41 C3_41 34(2) . . . . ?
C2_41 C3_41 C4_41 O1_41 -28(2) . . . . ?
C4_7 O1_7 C1_7 C2_7 3.8(13) . . . . ?
O1_7 C1_7 C2_7 C3_7 -28.2(12) . . . . ?
C1_7 C2_7 C3_7 C4_7 39.6(11) . . . . ?
C1_7 O1_7 C4_7 C3_7 22.4(12) . . . . ?
C2_7 C3_7 C4_7 O1_7 -38.4(11) . . . . ?
C4_8 O1_8 C1_8 C2_8 7(2) . . . . ?
O1_8 C1_8 C2_8 C3_8 18(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 -34.3(19) . . . . ?
C1_8 O1_8 C4_8 C3_8 -30(2) . . . . ?
C2_8 C3_8 C4_8 O1_8 40.6(19) . . . . ?
C4_9 O1_9 C1_9 C2_9 20(2) . . . . ?
O1_9 C1_9 C2_9 C3_9 -38(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 40.3(18) . . . . ?
C1_9 O1_9 C4_9 C3_9 7(3) . . . . ?
C2_9 C3_9 C4_9 O1_9 -31(2) . . . . ?
C4_16 O1_16 C1_16 C2_16 -6(4) . . . . ?
O1_16 C1_16 C2_16 C3_16 30(3) . . . . ?
C1_16 C2_16 C3_16 C4_16 -41(2) . . . . ?
C1_16 O1_16 C4_16 C3_16 -21(3) . . . . ?
C2_16 C3_16 C4_16 O1_16 39(2) . . . . ?
C4_10 O1_10 C1_10 C2_10 -13(3) . . . . ?
O1_10 C1_10 C2_10 C3_10 25(3) . . . . ?
C1_10 C2_10 C3_10 C4_10 -27(2) . . . . ?
C1_10 O1_10 C4_10 C3_10 -4(3) . . . . ?
C2_10 C3_10 C4_10 O1_10 20(3) . . . . ?
C4_11 O1_11 C1_11 C2_11 6(3) . . . . ?
O1_11 C1_11 C2_11 C3_11 -25(3) . . . . ?
C1_11 C2_11 C3_11 C4_11 33(2) . . . . ?
C1_11 O1_11 C4_11 C3_11 16(3) . . . . ?
C2_11 C3_11 C4_11 O1_11 -31(3) . . . . ?
C4_12 O1_12 C1_12 C2_12 3(4) . . . . ?
O1_12 C1_12 C2_12 C3_12 -24(4) . . . . ?
C1_12 C2_12 C3_12 C4_12 35(3) . . . . ?
C1_12 O1_12 C4_12 C3_12 20(4) . . . . ?
C2_12 C3_12 C4_12 O1_12 -34(3) . . . . ?
C4_13 O1_13 C1_13 C2_13 40(2) . . . . ?
O1_13 C1_13 C2_13 C3_13 -33(2) . . . . ?
C1_13 C2_13 C3_13 C4_13 14(3) . . . . ?
C1_13 O1_13 C4_13 C3_13 -31(2) . . . . ?
C2_13 C3_13 C4_13 O1_13 9(3) . . . . ?
C4_14 O1_14 C1_14 C2_14 -13(3) . . . . ?
O1_14 C1_14 C2_14 C3_14 24(3) . . . . ?
C1_14 C2_14 C3_14 C4_14 -25(3) . . . . ?
C1_14 O1_14 C4_14 C3_14 -4(3) . . . . ?
C2_14 C3_14 C4_14 O1_14 19(3) . . . . ?
C4_15 O1_15 C1_15 C2_15 -6(4) . . . . ?
O1_15 C1_15 C2_15 C3_15 26(3) . . . . ?
C1_15 C2_15 C3_15 C4_15 -35(2) . . . . ?
C1_15 O1_15 C4_15 C3_15 -17(3) . . . . ?
C2_15 C3_15 C4_15 O1_15 33(3) . . . . ?


