# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cmpd_1K1
_database_code_depnum_ccdc_archive 'CCDC 2044266'
loop_
_audit_author_name
_audit_author_address
'Alexandra Friedrich'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-09-30
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'10-(dimesitylboryl)-N,N-di-p-tolylbenzo[c]phenanthren-4-amine (3-B(Mes)2-[4]helix-9-N(p-Tol)2) monoanion'
_chemical_formula_moiety         'C50 H46 B N, C12 H24 K O6, 3(C4 H8 O)'
_chemical_formula_sum            'C74 H94 B K N O9'
_chemical_formula_weight         1191.41
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     jxq2-27
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5786(3)
_cell_length_b                   16.3020(4)
_cell_length_c                   16.8804(3)
_cell_angle_alpha                98.375(2)
_cell_angle_beta                 90.741(2)
_cell_angle_gamma                103.958(2)
_cell_volume                     3319.24(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0680
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0762
-4 -7 -3 0.0522
-2 -3 -9 0.0586
-1 -2 0 0.0649
0 -2 -1 0.0344
0 -2 -1 0.0331
0 -1 -1 0.0316
-1 0 0 0.0956
1 -1 0 0.0918
0 0 0 0.1202
0 -1 0 0.0604
0 -1 -1 0.0448
0 1 -1 0.1558
0 -1 0 0.0587
0 -1 1 0.0955
-3 -5 -7 0.0493
0 2 1 0.0214
1 -1 0 0.1029
0 1 1 0.0410
-1 1 -1 0.1078
-1 0 0 0.0962

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.5005 -1.0043 1.4984 -0.0171 0.1071 0.1216
-3.5073 -6.9563 -3.4711 0.8522 -0.4069 0.3289
-1.8704 -3.3102 -9.0366 0.8586 -0.4100 -0.3077
-1.0039 -2.0044 0.0006 0.1845 -0.0903 0.1588
0.4937 -2.0015 -1.4981 0.2480 0.0391 -0.0189
-0.0055 -2.0025 -0.9985 0.2268 -0.0040 0.0403
-0.0036 -1.0005 -0.9987 0.1438 -0.0152 -0.0120
-0.5008 0.0006 -0.4993 0.0395 -0.0695 -0.0050
0.9981 -1.0017 -0.0000 0.0647 0.1239 -0.0019
0.4992 0.0010 -0.4996 0.0212 0.0431 -0.0592
0.4973 -1.0011 -0.4994 0.1042 0.0543 -0.0070
0.4956 -0.9995 -1.4983 0.1649 0.0279 -0.0712
0.4995 1.0046 -1.4986 -0.0012 0.0055 -0.1758
-0.0019 -1.0020 0.0002 0.0831 0.0112 0.0523
-0.4995 -1.0046 1.4986 0.0012 -0.0055 0.1758
-2.5749 -4.8470 -7.4009 0.8994 -0.4290 -0.0843
-0.4937 2.0015 1.4981 -0.2480 -0.0391 0.0189
1.4989 -1.0024 0.4993 0.0252 0.1934 0.0031
0.0036 1.0005 0.9987 -0.1438 0.0152 0.0120
-0.5005 1.0043 -1.4984 0.0171 -0.1071 -0.1216
-1.0000 -0.0003 0.0002 0.0184 -0.1127 0.0542

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42082
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.058
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  57.00   0.50    7.00    --   50.30 -52.00  -9.00  154
  2  ω      4.00  47.00   0.50    7.00    --   50.30   0.00 -30.00   86
  3  ω     97.00 123.00   0.50   27.00    --  105.75  61.00  60.00   52
  4  ω    132.00 170.00   0.50   27.00    --  105.75  61.00  60.00   76
  5  ω    136.00 178.00   0.50   27.00    --  105.75  52.00 136.00   84
  6  ω    114.00 173.00   0.50   27.00    --  105.75  15.00  60.00  118
  7  ω     96.00 123.00   0.50   27.00    --  105.75  52.00 136.00   54
  8  ω     74.00 104.00   0.50   27.00    --  105.75   0.00  90.00   60
  9  ω     46.00 105.00   0.50    7.00    --   50.30  52.00 136.00  118
 10  ω     34.00  70.00   0.50   27.00    --  105.75 -61.00   0.00   72
 11  ω     36.00 108.00   0.50   27.00    --  105.75-109.00  14.08  144
 12  ω     50.00 116.00   0.50   27.00    --  105.75-131.00  95.07  132
 13  ω     47.00 122.00   0.50   27.00    --  105.75-140.00  -8.93  150
 14  ω     83.00 108.00   0.50   27.00    --  105.75-111.00-123.03   50
 15  ω     40.00 111.00   0.50   27.00    --  105.75-125.00-120.00  142
 16  ω     44.00  85.00   0.50   27.00    --  105.75 -94.00 -90.00   82
 17  ω     35.00 111.00   0.50   27.00    --  105.75-125.00   0.00  152
 18  ω     45.00  71.00   0.50   27.00    --  105.75 -61.00 120.00   52
 19  ω     40.00 106.00   0.50   27.00    --  105.75 -77.00  90.00  132
 20  ω     38.00 108.00   0.50   27.00    --  105.75-107.00 103.59  140
 21  ω     68.00 107.00   0.50   27.00    --  105.75   0.00 -60.00   78
 22  ω    105.00 177.00   0.50   27.00    --  105.75  30.00 -90.00  144
 23  ω     57.00  93.00   0.50   27.00    --  105.75   0.00 -90.00   72
 24  ω     58.00 112.00   0.50   27.00    --  105.75   0.00-150.00  108
 25  ω     39.00  71.00   0.50   27.00    --  105.75-111.00-123.03   64
 26  ω     40.00 109.00   0.50   27.00    --  105.75-114.00 -98.45  138
 27  ω     35.00 110.00   0.50   27.00    --  105.75-125.00-150.00  150
 28  ω     16.00  57.00   0.50    7.00    --   50.30   0.00-180.00   82
 29  ω    -23.00  20.00   0.50    7.00    --  -50.24  19.00-120.00   86
 30  ω    -68.00 -13.00   0.50   27.00    --  -84.25  61.00 -60.00  110
 31  ω   -118.00 -54.00   0.50    7.00    --  -50.24 -52.00  -9.00  128
 32  ω    -52.00  15.00   0.50    7.00    --  -50.24  52.00 136.00  134
 33  ω    -49.00 -12.00   0.50   27.00    --  -84.25  52.00 136.00   74
 34  ω   -121.00 -85.00   0.50    7.00    --  -50.24-125.00 -60.00   72
 35  ω   -150.00 -75.00   0.50   27.00    --  -84.25 -52.00  -9.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183541000
_diffrn_orient_matrix_UB_12      -0.0828862000
_diffrn_orient_matrix_UB_13      -0.0608530000
_diffrn_orient_matrix_UB_21      0.1126616000
_diffrn_orient_matrix_UB_22      -0.0113889000
_diffrn_orient_matrix_UB_23      0.0262247000
_diffrn_orient_matrix_UB_31      -0.0541958000
_diffrn_orient_matrix_UB_32      -0.0520631000
_diffrn_orient_matrix_UB_33      0.0643430000
_diffrn_oxdiff_digest_frames     
;
019ff81479cd11082f70f10a9a0a2d755103640fffd
;
_diffrn_oxdiff_digest_hkl        
;
014178addd1f89adc334aefbc36ee7820fde05
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10489
_reflns_number_total             12455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     586
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+1.2153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1818
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The crystal consisted of two domains and, hence, a twin data reduction was 
performed. Only the larger domain (ca. 80%) was used in the structure 
refinement.
The 1,2- and 1,3-C--C and  C--O  distances of the disordered THF molecules 
(residues 1 and 3) were restrained using DFIX command. The sum of the 
occupancies of the three disordered parts of the THF solvent molecules 
(residue 3) was restrained to 1 using SUMP command. The anisotropic 
displacement parameters of the atoms of the disordered parts of the THF groups
were restrained to be similar for each residue 1 and residue 3, respectively, 
with SIMU restraint. Further, the anisotropic displacement parameters of the 
disordered C9A and C9B carbon atoms of the THF group belonging to residue 2 
were restrained to be similar with SIMU restraint.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9B_1-C10B_1 = C7B_1-C8B_1 = C9A_1-C10A_1 = C7A_1-C8A_1 = C8A_1-C9A_1 = C8B_1-
 C9B_1
 1.52 with sigma of 0.01
 O4A_1-C7A_1 = O4A_1-C10A_1 = O4B_1-C7B_1 = O4B_1-C10B_1
 1.43 with sigma of 0.01
 O4A_1-C8A_1 = O4A_1-C9A_1 = O4B_1-C8B_1 = O4B_1-C9B_1
 2.37 with sigma of 0.01
 C7A_1-C10A_1 = C7B_1-C10B_1
 2.33 with sigma of 0.01
 C8A_1-C10A_1 = C7A_1-C9A_1 = C7B_1-C9B_1 = C8B_1-C10B_1
 2.36 with sigma of 0.01
 C1A_3-C2A_3 = C2A_3-C3A_3 = C3A_3-C4A_3
 1.52 with sigma of 0.01
 C3A_3-O1A_3 = O1A_3-C2A_3
 2.37 with sigma of 0.01
 C1A_3-C3A_3 = C2A_3-C4A_3
 2.36 with sigma of 0.01
 C1A_3-O1A_3 = O1A_3-C4A_3
 1.43 with sigma of 0.01
 C1A_3-C4A_3
 2.33 with sigma of 0.01
 C3B_3-C5B_3 = C4B_3-C1B_3
 2.36 with sigma of 0.01
 O2B_3-C4B_3 = O2B_3-C5B_3
 2.37 with sigma of 0.01
 C1B_3-O2B_3 = O2B_3-C3B_3
 1.43 with sigma of 0.01
 C3B_3-C4B_3 = C4B_3-C5B_3 = C5B_3-C1B_3
 1.52 with sigma of 0.01
 C1B_3-C3B_3
 2.33 with sigma of 0.01
 O1C_3-C2C_3 = C5C_3-O1C_3
 1.43 with sigma of 0.01
 C2C_3-C3C_3 = C3C_3-C4C_3 = C4C_3-C5C_3
 1.52 with sigma of 0.01
 O1C_3-C3C_3 = C4C_3-O1C_3
 2.37 with sigma of 0.01
 C2C_3-C4C_3 = C3C_3-C5C_3 = C2C_3-C5C_3
 2.36 with sigma of 0.01
 C2C_3-C5C_3
 2.33 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4A_1 \\sim C7A_1 \\sim C8A_1 \\sim C9A_1 \\sim C10A_1 \\sim O4B_1 \\sim C8B_1
\\sim C7B_1 \\sim C9B_1 \\sim C10B_1: within 2A with sigma of 0.003 and sigma
for terminal atoms of 0.006
C9A_2 \\sim C9B_2: within 2A with sigma of 0.003 and sigma for terminal atoms
of 0.006
C1A_3 \\sim C2A_3 \\sim O1A_3 \\sim C4A_3 \\sim C3A_3 \\sim C5B_3 \\sim C1B_3
\\sim O2B_3 \\sim C3B_3 \\sim C4B_3 \\sim C4C_3 \\sim O1C_3 \\sim C2C_3 \\sim
C3C_3 \\sim C5C_3: within 2A with sigma of 0.008 and sigma for terminal atoms
of 0.016
4. Others
 1*[Sof(C1A)+Sof(H1AA)+Sof(H1AB)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+Sof(O1A)+
 Sof(C4A)+Sof(H4A1)+Sof(H4A2)+Sof(C3A)+Sof(H3A1)+Sof(H3A2)]+1*[Sof(C5B)+
 Sof(H5B1)+Sof(H5B2)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(O2B)+Sof(C3B)+Sof(H3BA)+
 Sof(H3BB)+Sof(C4B)+Sof(H4B1)+Sof(H4B2)]+1*[Sof(C4C)+Sof(H4CA)+Sof(H4CB)+
 Sof(O1C)+Sof(C2C)+Sof(H2CA)+Sof(H2CB)+Sof(C3C)+Sof(H3CA)+Sof(H3CB)+Sof(C5C)+
 Sof(H5CA)+Sof(H5CB)]=1 with esd of 0.0001
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1A)=Sof(C4A)=
 Sof(H4A1)=Sof(H4A2)=Sof(C3A)=Sof(H3A1)=Sof(H3A2)=FVAR(1)
 Sof(C5B)=Sof(H5B1)=Sof(H5B2)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(O2B)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4B1)=Sof(H4B2)=FVAR(2)
 Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(O1C)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=FVAR(3)
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(4)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=FVAR(4)
 Sof(O4B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C9B)=
 Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=1-FVAR(5)
 Sof(O4A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1AB), C2(H2A,H2AB), C3(H3A,H3AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C9A(H9AA,H9AB), C10A(H10A,H10B), C8B(H8BA,H8BB), C7B(H7BA,H7BB), C9B(H9BA,
 H9BB), C10B(H10C,H10D), C5(H5A,H5AB), C6(H6A,H6AB), C4(H4A,H4AB), C1(H1A,H1AB),
  C2(H2A,H2AB), C3(H3A,H3AB), C5(H5A,H5AB), C6(H6A,H6AB), C7(H7A,H7AB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C4(H4A,H4AB), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C4A(H4A1,H4A2), C3A(H3A1,H3A2), C5B(H5B1,H5B2), C1B(H1BA,H1BB), C3B(H3BA,H3BB),
  C4B(H4B1,H4B2), C4C(H4CA,H4CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C5C(H5CA,H5CB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C24(H24), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C22(H22), C21(H21), C25(H25), C27(H27),
  C29(H29), C30(H30), C37(H37), C35(H35), C46(H46), C44(H44)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C50(H50A,H50B,
 H50C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C41(H41A,H41B,H41C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.97100(16) 0.37377(13) 0.29318(13) 0.0408(4) Uani 1 1 d . . . . .
N1 N 1.00570(13) 0.43435(11) 0.24224(12) 0.0430(4) Uani 1 1 d . . . . .
B1 B 0.48075(18) 0.85128(15) 0.21648(13) 0.0362(4) Uani 1 1 d . . . . .
C2 C 0.86410(19) 0.35344(18) 0.31637(16) 0.0581(6) Uani 1 1 d . . . . .
H2 H 0.812570 0.381116 0.297509 0.070 Uiso 1 1 calc R U . . .
C23 C 0.92078(15) 0.72604(13) 0.32367(12) 0.0382(4) Uani 1 1 d . . . . .
C3 C 0.8312(2) 0.2932(2) 0.3668(2) 0.0775(9) Uani 1 1 d . . . . .
H3 H 0.757421 0.281279 0.382384 0.093 Uiso 1 1 calc R U . . .
C4 C 0.9019(2) 0.24984(17) 0.39522(15) 0.0626(7) Uani 1 1 d . . . . .
C5 C 1.0086(2) 0.27190(15) 0.37341(15) 0.0571(6) Uani 1 1 d . . . . .
H5 H 1.059813 0.244313 0.392927 0.069 Uiso 1 1 calc R U . . .
C6 C 1.04445(19) 0.33261(15) 0.32421(16) 0.0525(6) Uani 1 1 d . . . . .
H6 H 1.119316 0.346600 0.311302 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8599(4) 0.1797(2) 0.4452(2) 0.0918(11) Uani 1 1 d . . . . .
H7A H 0.921913 0.167975 0.473416 0.138 Uiso 1 1 calc R U . . .
H7B H 0.820336 0.127603 0.410132 0.138 Uiso 1 1 calc R U . . .
H7C H 0.810217 0.198045 0.484378 0.138 Uiso 1 1 calc R U . . .
C8 C 1.09741(16) 0.43300(14) 0.19292(14) 0.0440(5) Uani 1 1 d . . . . .
C9 C 1.11072(18) 0.35825(15) 0.14784(16) 0.0525(6) Uani 1 1 d . . . . .
H9 H 1.060307 0.305262 0.151201 0.063 Uiso 1 1 calc R U . . .
C19 C 0.84318(14) 0.59853(12) 0.22412(12) 0.0343(4) Uani 1 1 d . . . . .
C10 C 1.1981(2) 0.36098(18) 0.09764(17) 0.0587(6) Uani 1 1 d . . . . .
H10 H 1.206699 0.309447 0.067092 0.070 Uiso 1 1 calc R U . . .
C24 C 0.93073(17) 0.81420(14) 0.35275(13) 0.0438(5) Uani 1 1 d . . . . .
H24 H 0.990667 0.844723 0.388644 0.053 Uiso 1 1 calc R U . . .
C11 C 1.27284(18) 0.43751(19) 0.09135(16) 0.0573(6) Uani 1 1 d . . . . .
C12 C 1.25818(17) 0.51206(17) 0.13645(16) 0.0545(6) Uani 1 1 d . . . . .
H12 H 1.308240 0.565104 0.132707 0.065 Uiso 1 1 calc R U . . .
C13 C 1.17157(17) 0.51028(15) 0.18689(15) 0.0479(5) Uani 1 1 d . . . . .
H13 H 1.162884 0.561840 0.217333 0.057 Uiso 1 1 calc R U . . .
C14 C 1.3695(2) 0.4405(2) 0.03851(19) 0.0734(9) Uani 1 1 d . . . . .
H14A H 1.378940 0.489751 0.009931 0.110 Uiso 1 1 calc R U . . .
H14B H 1.356055 0.387762 -0.000351 0.110 Uiso 1 1 calc R U . . .
H14C H 1.435977 0.445843 0.071726 0.110 Uiso 1 1 calc R U . . .
C15 C 0.92792(15) 0.47690(13) 0.21318(13) 0.0390(4) Uani 1 1 d . . . . .
C16 C 0.86918(16) 0.44135(13) 0.14212(13) 0.0415(4) Uani 1 1 d . . . . .
H16 H 0.874363 0.386915 0.115842 0.050 Uiso 1 1 calc R U . . .
C17 C 0.80176(16) 0.48541(13) 0.10854(13) 0.0404(4) Uani 1 1 d . . . . .
H17 H 0.764298 0.462470 0.057954 0.048 Uiso 1 1 calc R U . . .
C18 C 0.78981(14) 0.56208(13) 0.14895(12) 0.0361(4) Uani 1 1 d . . . . .
H18 H 0.743972 0.591373 0.125286 0.043 Uiso 1 1 calc R U . . .
C20 C 0.91897(14) 0.55624(13) 0.25529(12) 0.0361(4) Uani 1 1 d . . . . .
C22 C 0.99402(15) 0.68171(14) 0.35270(12) 0.0396(4) Uani 1 1 d . . . . .
H22 H 1.047563 0.711017 0.393955 0.048 Uiso 1 1 calc R U . . .
C21 C 0.98979(15) 0.59878(14) 0.32330(12) 0.0397(4) Uani 1 1 d . . . . .
H21 H 1.034069 0.569070 0.348056 0.048 Uiso 1 1 calc R U . . .
C26 C 0.75945(16) 0.81013(13) 0.28185(12) 0.0380(4) Uani 1 1 d . . . . .
C25 C 0.85644(17) 0.85547(13) 0.33029(13) 0.0440(5) Uani 1 1 d . . . . .
H25 H 0.868700 0.915385 0.346854 0.053 Uiso 1 1 calc R U . . .
C28 C 0.57487(15) 0.80825(13) 0.22635(11) 0.0353(4) Uani 1 1 d . . . . .
C27 C 0.67741(16) 0.85095(13) 0.26671(12) 0.0382(4) Uani 1 1 d . . . . .
H27 H 0.690898 0.910747 0.284413 0.046 Uiso 1 1 calc R U . . .
C29 C 0.56269(15) 0.71842(13) 0.20195(11) 0.0347(4) Uani 1 1 d . . . . .
H29 H 0.494780 0.685648 0.176551 0.042 Uiso 1 1 calc R U . . .
C30 C 0.64296(14) 0.67701(12) 0.21303(11) 0.0336(4) Uani 1 1 d . . . . .
H30 H 0.629025 0.617344 0.194452 0.040 Uiso 1 1 calc R U . . .
C32 C 0.83456(14) 0.68142(12) 0.26614(11) 0.0343(4) Uani 1 1 d . . . . .
C31 C 0.74738(15) 0.72081(12) 0.25177(11) 0.0341(4) Uani 1 1 d . . . . .
C34 C 0.48668(16) 1.01221(13) 0.20615(12) 0.0380(4) Uani 1 1 d . . . . .
C33 C 0.49394(16) 0.94901(13) 0.25470(12) 0.0381(4) Uani 1 1 d . . . . .
C37 C 0.5282(2) 1.06445(16) 0.36880(13) 0.0510(5) Uani 1 1 d . . . . .
H37 H 0.543396 1.081891 0.424823 0.061 Uiso 1 1 calc R U . . .
C36 C 0.52040(19) 1.12577(15) 0.32146(13) 0.0472(5) Uani 1 1 d . . . . .
C35 C 0.50014(17) 1.09743(14) 0.23975(13) 0.0419(4) Uani 1 1 d . . . . .
H35 H 0.495278 1.137840 0.205452 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5191(2) 0.91878(17) 0.39768(14) 0.0569(6) Uani 1 1 d . . . . .
H39A H 0.584744 0.942005 0.433484 0.085 Uiso 1 1 calc R U . . .
H39B H 0.521631 0.862521 0.369118 0.085 Uiso 1 1 calc R U . . .
H39C H 0.453588 0.913057 0.429264 0.085 Uiso 1 1 calc R U . . .
C38 C 0.51488(19) 0.97859(15) 0.33776(13) 0.0457(5) Uani 1 1 d . . . . .
C50 C 0.26747(18) 0.81896(16) 0.29943(13) 0.0475(5) Uani 1 1 d . . . . .
H50A H 0.297118 0.881041 0.305624 0.071 Uiso 1 1 calc R U . . .
H50B H 0.312057 0.794290 0.332814 0.071 Uiso 1 1 calc R U . . .
H50C H 0.191672 0.806431 0.316159 0.071 Uiso 1 1 calc R U . . .
C49 C 0.05910(16) 0.63353(15) 0.05745(15) 0.0475(5) Uani 1 1 d . . . . .
H49A H 0.002218 0.629704 0.096823 0.071 Uiso 1 1 calc R U . . .
H49B H 0.070160 0.576417 0.039322 0.071 Uiso 1 1 calc R U . . .
H49C H 0.036156 0.656711 0.011487 0.071 Uiso 1 1 calc R U . . .
C48 C 0.45748(16) 0.77180(14) 0.03703(12) 0.0403(4) Uani 1 1 d . . . . .
H48A H 0.523432 0.803638 0.069798 0.060 Uiso 1 1 calc R U . . .
H48B H 0.444985 0.803904 -0.005513 0.060 Uiso 1 1 calc R U . . .
H48C H 0.467350 0.715840 0.013002 0.060 Uiso 1 1 calc R U . . .
C47 C 0.35959(15) 0.75949(12) 0.08926(12) 0.0352(4) Uani 1 1 d . . . . .
C46 C 0.25988(15) 0.70985(12) 0.05290(12) 0.0366(4) Uani 1 1 d . . . . .
H46 H 0.256500 0.687760 -0.002603 0.044 Uiso 1 1 calc R U . . .
C45 C 0.16531(15) 0.69184(13) 0.09564(13) 0.0388(4) Uani 1 1 d . . . . .
C44 C 0.17281(15) 0.72825(13) 0.17559(13) 0.0393(4) Uani 1 1 d . . . . .
H44 H 0.109447 0.717081 0.206146 0.047 Uiso 1 1 calc R U . . .
C43 C 0.26990(16) 0.78059(13) 0.21264(12) 0.0373(4) Uani 1 1 d . . . . .
C42 C 0.36803(15) 0.79656(12) 0.17071(11) 0.0346(4) Uani 1 1 d . . . . .
C41 C 0.46843(18) 0.98817(14) 0.11648(12) 0.0425(4) Uani 1 1 d . . . . .
H41A H 0.470220 1.039603 0.092334 0.064 Uiso 1 1 calc R U . . .
H41B H 0.396878 0.947560 0.103775 0.064 Uiso 1 1 calc R U . . .
H41C H 0.526320 0.961702 0.095023 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5300(2) 1.21784(16) 0.35744(16) 0.0595(6) Uani 1 1 d . . . . .
H40A H 0.576433 1.255673 0.324734 0.089 Uiso 1 1 calc R U . . .
H40B H 0.562761 1.228453 0.412086 0.089 Uiso 1 1 calc R U . . .
H40C H 0.456879 1.229141 0.358837 0.089 Uiso 1 1 calc R U . . .
K1_1 K 1.000000 1.000000 0.000000 0.0543(2) Uani 1 2 d S . P . .
C1_1 C 0.73300(18) 0.85110(17) -0.0223(2) 0.0625(7) Uani 1 1 d . . . . .
H1A_1 H 0.702163 0.893622 0.011745 0.075 Uiso 1 1 calc R U . . .
H1AB_1 H 0.681703 0.794136 -0.024547 0.075 Uiso 1 1 calc R U . . .
O2_1 O 1.00836(13) 0.91467(11) 0.13108(13) 0.0620(5) Uani 1 1 d . . . . .
C2_1 C 0.8312(2) 0.82735(17) 0.08904(18) 0.0625(7) Uani 1 1 d . . . . .
H2A_1 H 0.782446 0.769463 0.087451 0.075 Uiso 1 1 calc R U . . .
H2AB_1 H 0.800682 0.868327 0.125378 0.075 Uiso 1 1 calc R U . . .
O3_1 O 1.19354(13) 1.03998(12) 0.09891(13) 0.0649(5) Uani 1 1 d . . . . .
C3_1 C 0.9445(2) 0.82880(17) 0.11911(18) 0.0615(7) Uani 1 1 d . . . . .
H3A_1 H 0.940957 0.805398 0.170205 0.074 Uiso 1 1 calc R U . . .
H3AB_1 H 0.978323 0.793061 0.079564 0.074 Uiso 1 1 calc R U . . .
O4A_1 O 0.9207(3) 1.1107(2) 0.1091(2) 0.0738(7) Uani 0.793(6) 1 d D U P A 1
C7A_1 C 0.8434(4) 1.1498(3) 0.0773(3) 0.0751(8) Uani 0.793(6) 1 d D U P A 1
H7AA_1 H 0.805914 1.113679 0.027794 0.090 Uiso 0.793(6) 1 calc R U P A 1
H7AB_1 H 0.881200 1.206406 0.063929 0.090 Uiso 0.793(6) 1 calc R U P A 1
C8A_1 C 0.7636(3) 1.1596(3) 0.1379(3) 0.0763(8) Uani 0.793(6) 1 d D U P A 1
H8AA_1 H 0.689039 1.149600 0.112904 0.092 Uiso 0.793(6) 1 calc R U P A 1
H8AB_1 H 0.783852 1.217328 0.170239 0.092 Uiso 0.793(6) 1 calc R U P A 1
C9A_1 C 0.7704(3) 1.0885(3) 0.1907(3) 0.0713(8) Uani 0.793(6) 1 d D U P A 1
H9AA_1 H 0.747422 1.102683 0.245812 0.086 Uiso 0.793(6) 1 calc R U P A 1
H9AB_1 H 0.725769 1.031466 0.166115 0.086 Uiso 0.793(6) 1 calc R U P A 1
C10A_1 C 0.8900(3) 1.0930(4) 0.1892(3) 0.0730(8) Uani 0.793(6) 1 d D U P A 1
H10A_1 H 0.931469 1.139261 0.230793 0.088 Uiso 0.793(6) 1 calc R U P A 1
H10B_1 H 0.904736 1.038136 0.198625 0.088 Uiso 0.793(6) 1 calc R U P A 1
O4B_1 O 0.8731(10) 1.0712(8) 0.0861(6) 0.0738(10) Uani 0.207(6) 1 d D U P A 2
C8B_1 C 0.7364(11) 1.1378(13) 0.1309(9) 0.0753(11) Uani 0.207(6) 1 d D U P A 2
H8BA_1 H 0.665391 1.094453 0.122260 0.090 Uiso 0.207(6) 1 calc R U P A 2
H8BB_1 H 0.721994 1.195461 0.137441 0.090 Uiso 0.207(6) 1 calc R U P A 2
C7B_1 C 0.8076(13) 1.1263(12) 0.0621(7) 0.0746(10) Uani 0.207(6) 1 d D U P A 2
H7BA_1 H 0.762795 1.099000 0.012300 0.089 Uiso 0.207(6) 1 calc R U P A 2
H7BB_1 H 0.854874 1.181882 0.053175 0.089 Uiso 0.207(6) 1 calc R U P A 2
C9B_1 C 0.7993(13) 1.1269(13) 0.2032(6) 0.0739(10) Uani 0.207(6) 1 d D U P A 2
H9BA_1 H 0.755461 1.081199 0.230488 0.089 Uiso 0.207(6) 1 calc R U P A 2
H9BB_1 H 0.818967 1.180828 0.241676 0.089 Uiso 0.207(6) 1 calc R U P A 2
C10B_1 C 0.9016(12) 1.1028(14) 0.1709(8) 0.0735(10) Uani 0.207(6) 1 d D U P A 2
H10C_1 H 0.965166 1.153173 0.177982 0.088 Uiso 0.207(6) 1 calc R U P A 2
H10D_1 H 0.919530 1.057793 0.198385 0.088 Uiso 0.207(6) 1 calc R U P A 2
C5_1 C 1.1768(2) 1.0136(2) 0.1753(2) 0.0728(8) Uani 1 1 d . . . . .
H5A_1 H 1.134649 1.049187 0.207718 0.087 Uiso 1 1 calc R U . . .
H5AB_1 H 1.248381 1.020919 0.204027 0.087 Uiso 1 1 calc R U . . .
C6_1 C 1.2531(2) 1.12633(18) 0.1042(2) 0.0662(7) Uani 1 1 d . . . . .
H6A_1 H 1.325830 1.134398 0.131520 0.079 Uiso 1 1 calc R U . . .
H6AB_1 H 1.213107 1.164133 0.135959 0.079 Uiso 1 1 calc R U . . .
C4_1 C 1.1154(2) 0.9221(2) 0.1645(2) 0.0727(9) Uani 1 1 d . . . . .
H4A_1 H 1.154306 0.887033 0.128371 0.087 Uiso 1 1 calc R U . . .
H4AB_1 H 1.110236 0.901183 0.216906 0.087 Uiso 1 1 calc R U . . .
O1_1 O 0.83723(12) 0.85015(11) 0.01086(11) 0.0562(4) Uani 1 1 d . . . . .
K1_2 K 0.500000 0.500000 0.500000 0.05184(19) Uani 1 2 d S . P . .
C1_2 C 0.7830(2) 0.4830(2) 0.52711(16) 0.0607(7) Uani 1 1 d . . . . .
H1A_2 H 0.861541 0.507107 0.543241 0.073 Uiso 1 1 calc R U . . .
H1AB_2 H 0.777580 0.446782 0.474081 0.073 Uiso 1 1 calc R U . . .
O2_2 O 0.61310(13) 0.63546(11) 0.43169(9) 0.0509(4) Uani 1 1 d . . . . .
C2_2 C 0.78106(19) 0.60622(18) 0.46889(14) 0.0531(6) Uani 1 1 d . . . . .
H2A_2 H 0.780186 0.573536 0.414541 0.064 Uiso 1 1 calc R U . . .
H2AB_2 H 0.858345 0.632930 0.487347 0.064 Uiso 1 1 calc R U . . .
O3_2 O 0.38181(13) 0.60971(12) 0.44051(9) 0.0538(4) Uani 1 1 d . . . . .
C3_2 C 0.7197(2) 0.67354(18) 0.46669(14) 0.0545(6) Uani 1 1 d . . . . .
H3A_2 H 0.714758 0.702509 0.521795 0.065 Uiso 1 1 calc R U . . .
H3AB_2 H 0.758999 0.716890 0.434910 0.065 Uiso 1 1 calc R U . . .
O4_2 O 0.48418(14) 0.42727(12) 0.34042(11) 0.0600(4) Uani 1 1 d . . . . .
C5_2 C 0.4434(2) 0.65139(17) 0.38148(14) 0.0525(6) Uani 1 1 d . . . . .
H5A_2 H 0.405919 0.692586 0.363077 0.063 Uiso 1 1 calc R U . . .
H5AB_2 H 0.449432 0.608740 0.334677 0.063 Uiso 1 1 calc R U . . .
C6_2 C 0.2720(2) 0.5693(2) 0.41233(16) 0.0597(6) Uani 1 1 d . . . . .
H6A_2 H 0.271626 0.532169 0.360371 0.072 Uiso 1 1 calc R U . . .
H6AB_2 H 0.232074 0.613085 0.404160 0.072 Uiso 1 1 calc R U . . .
C7_2 C 0.3939(2) 0.3869(2) 0.2852(2) 0.0718(8) Uani 1 1 d . . . . .
H7A_2 H 0.358927 0.430050 0.267878 0.086 Uiso 1 1 calc R U . . .
H7AB_2 H 0.338477 0.345850 0.310352 0.086 Uiso 1 1 calc R U . . .
C8_2 C 0.4386(2) 0.34155(17) 0.21551(16) 0.0574(6) Uani 1 1 d . . . . .
H8A_2 H 0.387527 0.324683 0.167560 0.069 Uiso 1 1 calc R U . B 1
H8AB_2 H 0.464012 0.291827 0.228319 0.069 Uiso 1 1 calc R U . B 1
C10_2 C 0.5808(2) 0.44416(17) 0.29633(17) 0.0616(6) Uani 1 1 d . . . . .
H10A_2 H 0.630539 0.408205 0.307904 0.074 Uiso 1 1 calc R U . C 1
H10B_2 H 0.620766 0.505181 0.307959 0.074 Uiso 1 1 calc R U . C 1
C9A_2 C 0.5331(8) 0.4199(7) 0.2095(5) 0.0642(16) Uani 0.401(12) 1 d . U P D 1
H9AA_2 H 0.588050 0.405050 0.172257 0.077 Uiso 0.401(12) 1 calc R U P D 1
H9AB_2 H 0.505836 0.466801 0.191936 0.077 Uiso 0.401(12) 1 calc R U P D 1
C9B_2 C 0.5620(5) 0.3867(5) 0.2157(4) 0.0636(13) Uani 0.599(12) 1 d . U P D 2
H9BA_2 H 0.608021 0.344999 0.211924 0.076 Uiso 0.599(12) 1 calc R U P D 2
H9BB_2 H 0.577376 0.420475 0.171136 0.076 Uiso 0.599(12) 1 calc R U P D 2
C4_2 C 0.5552(2) 0.69737(16) 0.41661(14) 0.0528(5) Uani 1 1 d . . . . .
H4A_2 H 0.595107 0.733486 0.378855 0.063 Uiso 1 1 calc R U . . .
H4AB_2 H 0.549268 0.734818 0.467235 0.063 Uiso 1 1 calc R U . . .
O1_2 O 0.73002(13) 0.55037(12) 0.52253(9) 0.0534(4) Uani 1 1 d . . . . .
C1A_3 C 1.0706(6) 1.0551(6) 0.3716(5) 0.0804(16) Uani 0.375(2) 1 d D U P E 1
H1AA_3 H 1.057376 1.003847 0.329891 0.096 Uiso 0.375(2) 1 calc R U P E 1
H1AB_3 H 1.009078 1.082728 0.368367 0.096 Uiso 0.375(2) 1 calc R U P E 1
C2A_3 C 1.0809(6) 1.0305(6) 0.4542(5) 0.0837(16) Uani 0.375(2) 1 d D U P E 1
H2AA_3 H 1.026031 0.977296 0.460397 0.100 Uiso 0.375(2) 1 calc R U P E 1
H2AB_3 H 1.074327 1.076944 0.497323 0.100 Uiso 0.375(2) 1 calc R U P E 1
O1A_3 O 1.1693(5) 1.1116(4) 0.3612(4) 0.0778(13) Uani 0.375(2) 1 d D U P E 1
C4A_3 C 1.2575(5) 1.0833(5) 0.4065(6) 0.0660(14) Uani 0.375(2) 1 d D U P E 1
H4A1_3 H 1.305850 1.060108 0.368243 0.079 Uiso 0.375(2) 1 calc R U P E 1
H4A2_3 H 1.303123 1.132640 0.443115 0.079 Uiso 0.375(2) 1 calc R U P E 1
C3A_3 C 1.2010(7) 1.0172(7) 0.4525(7) 0.0758(15) Uani 0.375(2) 1 d D U P E 1
H3A1_3 H 1.234888 1.026049 0.507302 0.091 Uiso 0.375(2) 1 calc R U P E 1
H3A2_3 H 1.201648 0.959230 0.425291 0.091 Uiso 0.375(2) 1 calc R U P E 1
C5B_3 C 1.1233(5) 0.9757(4) 0.4511(4) 0.0615(12) Uani 0.482(3) 1 d D U P F 2
H5B1_3 H 1.088131 0.972862 0.503118 0.074 Uiso 0.482(3) 1 calc R U P F 2
H5B2_3 H 1.105102 0.917648 0.419246 0.074 Uiso 0.482(3) 1 calc R U P F 2
C1B_3 C 1.0853(5) 1.0369(4) 0.4070(5) 0.0708(12) Uani 0.482(3) 1 d D U P F 2
H1BA_3 H 1.077232 1.015029 0.348792 0.085 Uiso 0.482(3) 1 calc R U P F 2
H1BB_3 H 1.013035 1.043688 0.425435 0.085 Uiso 0.482(3) 1 calc R U P F 2
O2B_3 O 1.1672(4) 1.1206(3) 0.4223(4) 0.0838(12) Uani 0.482(3) 1 d D U P F 2
C3B_3 C 1.2618(5) 1.0999(4) 0.4608(5) 0.0781(13) Uani 0.482(3) 1 d D U P F 2
H3BA_3 H 1.327982 1.117709 0.430314 0.094 Uiso 0.482(3) 1 calc R U P F 2
H3BB_3 H 1.276135 1.131760 0.515993 0.094 Uiso 0.482(3) 1 calc R U P F 2
C4B_3 C 1.2397(4) 1.0078(3) 0.4634(4) 0.0611(12) Uani 0.482(3) 1 d D U P F 2
H4B1_3 H 1.277968 0.979690 0.420704 0.073 Uiso 0.482(3) 1 calc R U P F 2
H4B2_3 H 1.264872 0.997294 0.515929 0.073 Uiso 0.482(3) 1 calc R U P F 2
C4C_3 C 1.2375(18) 1.1031(9) 0.3733(11) 0.075(2) Uani 0.144(2) 1 d D U P G 3
H4CA_3 H 1.225533 1.133427 0.328470 0.090 Uiso 0.144(2) 1 calc R U P G 3
H4CB_3 H 1.317101 1.115705 0.387015 0.090 Uiso 0.144(2) 1 calc R U P G 3
O1C_3 O 1.1390(14) 0.9779(8) 0.4219(9) 0.0695(18) Uani 0.144(2) 1 d D U P G 3
C2C_3 C 1.1664(18) 1.0493(11) 0.4879(7) 0.0785(17) Uani 0.144(2) 1 d D U P G 3
H2CA_3 H 1.236988 1.051517 0.515768 0.094 Uiso 0.144(2) 1 calc R U P G 3
H2CB_3 H 1.108268 1.044763 0.527137 0.094 Uiso 0.144(2) 1 calc R U P G 3
C3C_3 C 1.175(2) 1.1286(9) 0.4462(12) 0.0802(18) Uani 0.144(2) 1 d D U P G 3
H3CA_3 H 1.101484 1.135283 0.430453 0.096 Uiso 0.144(2) 1 calc R U P G 3
H3CB_3 H 1.216407 1.181645 0.480038 0.096 Uiso 0.144(2) 1 calc R U P G 3
C5C_3 C 1.1890(14) 1.0084(9) 0.3523(8) 0.0647(17) Uani 0.144(2) 1 d D U P G 3
H5CA_3 H 1.133408 0.996776 0.307350 0.078 Uiso 0.144(2) 1 calc R U P G 3
H5CB_3 H 1.247108 0.978953 0.335531 0.078 Uiso 0.144(2) 1 calc R U P G 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(3) . ?
C1 N1 1.398(3) . ?
C1 C6 1.403(3) . ?
N1 C8 1.434(3) . ?
N1 C15 1.447(2) . ?
B1 C28 1.533(3) . ?
B1 C33 1.598(3) . ?
B1 C42 1.601(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C23 C22 1.423(3) . ?
C23 C24 1.424(3) . ?
C23 C32 1.426(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 C7 1.517(4) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C19 C18 1.407(3) . ?
C19 C20 1.439(2) . ?
C19 C32 1.461(3) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C24 C25 1.356(3) . ?
C24 H24 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C14 1.512(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(3) . ?
C15 C20 1.413(3) . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.427(3) . ?
C22 C21 1.359(3) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C26 C27 1.395(3) . ?
C26 C25 1.438(3) . ?
C26 C31 1.441(3) . ?
C25 H25 0.9500 . ?
C28 C27 1.421(3) . ?
C28 C29 1.432(3) . ?
C27 H27 0.9500 . ?
C29 C30 1.368(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.433(3) . ?
C30 H30 0.9500 . ?
C32 C31 1.432(2) . ?
C34 C35 1.391(3) . ?
C34 C33 1.425(3) . ?
C34 C41 1.507(3) . ?
C33 C38 1.414(3) . ?
C37 C36 1.388(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C36 C35 1.389(3) . ?
C36 C40 1.511(3) . ?
C35 H35 0.9500 . ?
C39 C38 1.512(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 C43 1.511(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 C45 1.513(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 C47 1.515(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 C46 1.397(3) . ?
C47 C42 1.411(3) . ?
C46 C45 1.392(3) . ?
C46 H46 0.9500 . ?
C45 C44 1.385(3) . ?
C44 C43 1.390(3) . ?
C44 H44 0.9500 . ?
C43 C42 1.419(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
K1_1 O4B_1 2.544(9) . ?
K1_1 O4B_1 2.544(9) 2_775 ?
K1_1 O4A_1 2.756(3) . ?
K1_1 O4A_1 2.756(3) 2_775 ?
K1_1 O2_1 2.7934(17) 2_775 ?
K1_1 O2_1 2.7934(17) . ?
K1_1 O1_1 2.8143(15) 2_775 ?
K1_1 O1_1 2.8143(15) . ?
K1_1 O3_1 2.8198(18) . ?
K1_1 O3_1 2.8198(18) 2_775 ?
K1_1 C10B_1 3.514(14) 2_775 ?
K1_1 C10B_1 3.514(14) . ?
C1_1 O1_1 1.423(3) . ?
C1_1 C6_1 1.484(4) 2_775 ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
O2_1 C3_1 1.420(3) . ?
O2_1 C4_1 1.424(3) . ?
C2_1 O1_1 1.420(3) . ?
C2_1 C3_1 1.500(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
O3_1 C6_1 1.415(3) . ?
O3_1 C5_1 1.421(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
O4A_1 C7A_1 1.423(4) . ?
O4A_1 C10A_1 1.461(4) . ?
C7A_1 C8A_1 1.461(5) . ?
C7A_1 H7AA_1 0.9900 . ?
C7A_1 H7AB_1 0.9900 . ?
C8A_1 C9A_1 1.579(5) . ?
C8A_1 H8AA_1 0.9900 . ?
C8A_1 H8AB_1 0.9900 . ?
C9A_1 C10A_1 1.489(5) . ?
C9A_1 H9AA_1 0.9900 . ?
C9A_1 H9AB_1 0.9900 . ?
C10A_1 H10A_1 0.9900 . ?
C10A_1 H10B_1 0.9900 . ?
O4B_1 C7B_1 1.449(9) . ?
O4B_1 C10B_1 1.458(9) . ?
C8B_1 C7B_1 1.494(9) . ?
C8B_1 C9B_1 1.501(9) . ?
C8B_1 H8BA_1 0.9900 . ?
C8B_1 H8BB_1 0.9900 . ?
C7B_1 H7BA_1 0.9900 . ?
C7B_1 H7BB_1 0.9900 . ?
C9B_1 C10B_1 1.520(9) . ?
C9B_1 H9BA_1 0.9900 . ?
C9B_1 H9BB_1 0.9900 . ?
C10B_1 H10C_1 0.9900 . ?
C10B_1 H10D_1 0.9900 . ?
C5_1 C4_1 1.489(4) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
K1_2 O2_2 2.7383(16) 2_666 ?
K1_2 O2_2 2.7383(16) . ?
K1_2 O4_2 2.7648(18) . ?
K1_2 O4_2 2.7648(18) 2_666 ?
K1_2 O1_2 2.8151(16) 2_666 ?
K1_2 O1_2 2.8151(16) . ?
K1_2 O3_2 2.8609(15) . ?
K1_2 O3_2 2.8610(15) 2_666 ?
C1_2 O1_2 1.425(3) . ?
C1_2 C6_2 1.497(4) 2_666 ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
O2_2 C3_2 1.416(3) . ?
O2_2 C4_2 1.428(3) . ?
C2_2 O1_2 1.426(3) . ?
C2_2 C3_2 1.490(4) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
O3_2 C5_2 1.421(3) . ?
O3_2 C6_2 1.421(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
O4_2 C7_2 1.422(3) . ?
O4_2 C10_2 1.424(3) . ?
C5_2 C4_2 1.493(4) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C7_2 C8_2 1.487(4) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 C9A_2 1.537(9) . ?
C8_2 C9B_2 1.549(6) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C10_2 C9B_2 1.516(7) . ?
C10_2 C9A_2 1.535(10) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C9A_2 H9AA_2 0.9900 . ?
C9A_2 H9AB_2 0.9900 . ?
C9B_2 H9BA_2 0.9900 . ?
C9B_2 H9BB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C1A_3 O1A_3 1.386(7) . ?
C1A_3 C2A_3 1.518(8) . ?
C1A_3 H1AA_3 0.9900 . ?
C1A_3 H1AB_3 0.9900 . ?
C2A_3 C3A_3 1.577(8) . ?
C2A_3 H2AA_3 0.9900 . ?
C2A_3 H2AB_3 0.9900 . ?
O1A_3 C4A_3 1.536(7) . ?
C4A_3 C3A_3 1.469(8) . ?
C4A_3 H4A1_3 0.9900 . ?
C4A_3 H4A2_3 0.9900 . ?
C3A_3 H3A1_3 0.9900 . ?
C3A_3 H3A2_3 0.9900 . ?
C5B_3 C4B_3 1.433(6) . ?
C5B_3 C1B_3 1.490(6) . ?
C5B_3 H5B1_3 0.9900 . ?
C5B_3 H5B2_3 0.9900 . ?
C1B_3 O2B_3 1.483(6) . ?
C1B_3 H1BA_3 0.9900 . ?
C1B_3 H1BB_3 0.9900 . ?
O2B_3 C3B_3 1.480(6) . ?
C3B_3 C4B_3 1.466(6) . ?
C3B_3 H3BA_3 0.9900 . ?
C3B_3 H3BB_3 0.9900 . ?
C4B_3 H4B1_3 0.9900 . ?
C4B_3 H4B2_3 0.9900 . ?
C4C_3 C5C_3 1.504(9) . ?
C4C_3 C3C_3 1.532(10) . ?
C4C_3 H4CA_3 0.9900 . ?
C4C_3 H4CB_3 0.9900 . ?
O1C_3 C5C_3 1.437(8) . ?
O1C_3 C2C_3 1.460(9) . ?
C2C_3 C3C_3 1.542(10) . ?
C2C_3 H2CA_3 0.9900 . ?
C2C_3 H2CB_3 0.9900 . ?
C3C_3 H3CA_3 0.9900 . ?
C3C_3 H3CB_3 0.9900 . ?
C5C_3 H5CA_3 0.9900 . ?
C5C_3 H5CB_3 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
C2 C1 N1 121.56(18) . . ?
C2 C1 C6 117.4(2) . . ?
N1 C1 C6 121.05(19) . . ?
C1 N1 C8 121.91(16) . . ?
C1 N1 C15 119.28(16) . . ?
C8 N1 C15 114.32(16) . . ?
C28 B1 C33 119.97(18) . . ?
C28 B1 C42 119.51(18) . . ?
C33 B1 C42 120.48(16) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C22 C23 C24 120.81(18) . . ?
C22 C23 C32 119.81(19) . . ?
C24 C23 C32 119.36(17) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C7 123.1(3) . . ?
C3 C4 C7 120.3(3) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 N1 122.09(19) . . ?
C13 C8 N1 118.5(2) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C18 C19 C20 117.49(18) . . ?
C18 C19 C32 122.74(16) . . ?
C20 C19 C32 119.36(17) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C25 C24 C23 121.38(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 C14 121.5(3) . . ?
C12 C11 C14 120.3(3) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.47(17) . . ?
C16 C15 N1 118.74(19) . . ?
C20 C15 N1 119.66(18) . . ?
C15 C16 C17 119.92(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 122.24(17) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C15 C20 C21 121.70(17) . . ?
C15 C20 C19 118.72(18) . . ?
C21 C20 C19 119.33(18) . . ?
C21 C22 C23 122.07(19) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C21 C20 120.12(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C27 C26 C25 120.73(19) . . ?
C27 C26 C31 120.91(18) . . ?
C25 C26 C31 118.33(17) . . ?
C24 C25 C26 121.13(19) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C28 C29 113.80(16) . . ?
C27 C28 B1 123.78(18) . . ?
C29 C28 B1 122.17(17) . . ?
C26 C27 C28 123.79(18) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C30 C29 C28 123.93(17) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C29 C30 C31 122.04(18) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C23 C32 C31 118.70(18) . . ?
C23 C32 C19 116.96(16) . . ?
C31 C32 C19 124.32(17) . . ?
C32 C31 C30 125.02(17) . . ?
C32 C31 C26 119.57(17) . . ?
C30 C31 C26 115.30(16) . . ?
C35 C34 C33 121.06(18) . . ?
C35 C34 C41 118.65(17) . . ?
C33 C34 C41 120.25(18) . . ?
C38 C33 C34 115.88(19) . . ?
C38 C33 B1 122.69(17) . . ?
C34 C33 B1 121.43(17) . . ?
C36 C37 C38 122.8(2) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C36 C35 116.4(2) . . ?
C37 C36 C40 121.6(2) . . ?
C35 C36 C40 121.9(2) . . ?
C36 C35 C34 122.60(19) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 C33 121.19(19) . . ?
C37 C38 C39 116.51(19) . . ?
C33 C38 C39 122.3(2) . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C47 C42 121.30(17) . . ?
C46 C47 C48 116.84(17) . . ?
C42 C47 C48 121.86(17) . . ?
C45 C46 C47 121.89(19) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C44 C45 C46 117.13(18) . . ?
C44 C45 C49 121.03(18) . . ?
C46 C45 C49 121.83(19) . . ?
C45 C44 C43 122.25(17) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C43 C42 121.19(18) . . ?
C44 C43 C50 117.59(17) . . ?
C42 C43 C50 121.21(19) . . ?
C47 C42 C43 116.14(18) . . ?
C47 C42 B1 123.58(16) . . ?
C43 C42 B1 120.24(17) . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4A_1 K1_1 O4A_1 180.0 . 2_775 ?
O4A_1 K1_1 O2_1 96.69(7) . 2_775 ?
O4A_1 K1_1 O2_1 83.31(7) 2_775 2_775 ?
O4B_1 K1_1 O2_1 83.3(2) . . ?
O4B_1 K1_1 O2_1 96.7(2) 2_775 . ?
O4A_1 K1_1 O2_1 83.31(7) . . ?
O4A_1 K1_1 O2_1 96.69(7) 2_775 . ?
O2_1 K1_1 O2_1 180.0 2_775 . ?
O4A_1 K1_1 O1_1 82.09(8) . 2_775 ?
O4A_1 K1_1 O1_1 97.91(8) 2_775 2_775 ?
O2_1 K1_1 O1_1 60.71(5) 2_775 2_775 ?
O2_1 K1_1 O1_1 119.29(5) . 2_775 ?
O4B_1 K1_1 O1_1 83.1(3) . . ?
O4B_1 K1_1 O1_1 96.9(3) 2_775 . ?
O4A_1 K1_1 O1_1 97.91(8) . . ?
O4A_1 K1_1 O1_1 82.09(8) 2_775 . ?
O2_1 K1_1 O1_1 119.29(5) 2_775 . ?
O2_1 K1_1 O1_1 60.71(5) . . ?
O1_1 K1_1 O1_1 180.00(5) 2_775 . ?
O4B_1 K1_1 O3_1 102.6(3) . . ?
O4B_1 K1_1 O3_1 77.4(3) 2_775 . ?
O4A_1 K1_1 O3_1 88.02(9) . . ?
O4A_1 K1_1 O3_1 91.98(9) 2_775 . ?
O2_1 K1_1 O3_1 119.68(5) 2_775 . ?
O2_1 K1_1 O3_1 60.32(5) . . ?
O1_1 K1_1 O3_1 60.57(5) 2_775 . ?
O1_1 K1_1 O3_1 119.43(5) . . ?
O4A_1 K1_1 O3_1 91.98(9) . 2_775 ?
O4A_1 K1_1 O3_1 88.02(9) 2_775 2_775 ?
O2_1 K1_1 O3_1 60.32(5) 2_775 2_775 ?
O2_1 K1_1 O3_1 119.68(5) . 2_775 ?
O1_1 K1_1 O3_1 119.43(5) 2_775 2_775 ?
O1_1 K1_1 O3_1 60.57(5) . 2_775 ?
O3_1 K1_1 O3_1 180.0 . 2_775 ?
O4A_1 K1_1 C10B_1 165.5(3) . 2_775 ?
O4A_1 K1_1 C10B_1 14.5(3) 2_775 2_775 ?
O2_1 K1_1 C10B_1 68.9(3) 2_775 2_775 ?
O2_1 K1_1 C10B_1 111.1(3) . 2_775 ?
O1_1 K1_1 C10B_1 89.3(4) 2_775 2_775 ?
O1_1 K1_1 C10B_1 90.7(4) . 2_775 ?
O3_1 K1_1 C10B_1 97.9(2) . 2_775 ?
O3_1 K1_1 C10B_1 82.1(2) 2_775 2_775 ?
O4B_1 K1_1 C10B_1 21.0(3) . . ?
O4B_1 K1_1 C10B_1 159.0(3) 2_775 . ?
O2_1 K1_1 C10B_1 111.1(3) 2_775 . ?
O2_1 K1_1 C10B_1 68.9(3) . . ?
O1_1 K1_1 C10B_1 90.7(4) 2_775 . ?
O1_1 K1_1 C10B_1 89.3(4) . . ?
O3_1 K1_1 C10B_1 82.1(2) . . ?
O3_1 K1_1 C10B_1 97.9(2) 2_775 . ?
C10B_1 K1_1 C10B_1 180.0 2_775 . ?
O1_1 C1_1 C6_1 108.68(19) . 2_775 ?
O1_1 C1_1 H1A_1 110.0 . . ?
C6_1 C1_1 H1A_1 110.0 2_775 . ?
O1_1 C1_1 H1AB_1 110.0 . . ?
C6_1 C1_1 H1AB_1 110.0 2_775 . ?
H1A_1 C1_1 H1AB_1 108.3 . . ?
C3_1 O2_1 C4_1 112.05(19) . . ?
C3_1 O2_1 K1_1 114.02(16) . . ?
C4_1 O2_1 K1_1 115.43(14) . . ?
O1_1 C2_1 C3_1 108.61(19) . . ?
O1_1 C2_1 H2A_1 110.0 . . ?
C3_1 C2_1 H2A_1 110.0 . . ?
O1_1 C2_1 H2AB_1 110.0 . . ?
C3_1 C2_1 H2AB_1 110.0 . . ?
H2A_1 C2_1 H2AB_1 108.3 . . ?
C6_1 O3_1 C5_1 112.5(2) . . ?
C6_1 O3_1 K1_1 113.27(14) . . ?
C5_1 O3_1 K1_1 113.41(14) . . ?
O2_1 C3_1 C2_1 108.67(19) . . ?
O2_1 C3_1 H3A_1 110.0 . . ?
C2_1 C3_1 H3A_1 110.0 . . ?
O2_1 C3_1 H3AB_1 110.0 . . ?
C2_1 C3_1 H3AB_1 110.0 . . ?
H3A_1 C3_1 H3AB_1 108.3 . . ?
C7A_1 O4A_1 C10A_1 109.0(3) . . ?
C7A_1 O4A_1 K1_1 115.6(3) . . ?
C10A_1 O4A_1 K1_1 123.1(3) . . ?
O4A_1 C7A_1 C8A_1 108.0(3) . . ?
O4A_1 C7A_1 H7AA_1 110.1 . . ?
C8A_1 C7A_1 H7AA_1 110.1 . . ?
O4A_1 C7A_1 H7AB_1 110.1 . . ?
C8A_1 C7A_1 H7AB_1 110.1 . . ?
H7AA_1 C7A_1 H7AB_1 108.4 . . ?
C7A_1 C8A_1 C9A_1 103.0(3) . . ?
C7A_1 C8A_1 H8AA_1 111.2 . . ?
C9A_1 C8A_1 H8AA_1 111.2 . . ?
C7A_1 C8A_1 H8AB_1 111.2 . . ?
C9A_1 C8A_1 H8AB_1 111.2 . . ?
H8AA_1 C8A_1 H8AB_1 109.1 . . ?
C10A_1 C9A_1 C8A_1 100.0(3) . . ?
C10A_1 C9A_1 H9AA_1 111.8 . . ?
C8A_1 C9A_1 H9AA_1 111.8 . . ?
C10A_1 C9A_1 H9AB_1 111.8 . . ?
C8A_1 C9A_1 H9AB_1 111.8 . . ?
H9AA_1 C9A_1 H9AB_1 109.5 . . ?
O4A_1 C10A_1 C9A_1 105.1(3) . . ?
O4A_1 C10A_1 H10A_1 110.7 . . ?
C9A_1 C10A_1 H10A_1 110.7 . . ?
O4A_1 C10A_1 H10B_1 110.7 . . ?
C9A_1 C10A_1 H10B_1 110.7 . . ?
H10A_1 C10A_1 H10B_1 108.8 . . ?
C7B_1 O4B_1 C10B_1 104.5(7) . . ?
C7B_1 O4B_1 K1_1 127.2(6) . . ?
C10B_1 O4B_1 K1_1 120.3(7) . . ?
C7B_1 C8B_1 C9B_1 105.5(5) . . ?
C7B_1 C8B_1 H8BA_1 110.6 . . ?
C9B_1 C8B_1 H8BA_1 110.6 . . ?
C7B_1 C8B_1 H8BB_1 110.6 . . ?
C9B_1 C8B_1 H8BB_1 110.6 . . ?
H8BA_1 C8B_1 H8BB_1 108.8 . . ?
O4B_1 C7B_1 C8B_1 104.3(6) . . ?
O4B_1 C7B_1 H7BA_1 110.9 . . ?
C8B_1 C7B_1 H7BA_1 110.9 . . ?
O4B_1 C7B_1 H7BB_1 110.9 . . ?
C8B_1 C7B_1 H7BB_1 110.9 . . ?
H7BA_1 C7B_1 H7BB_1 108.9 . . ?
C8B_1 C9B_1 C10B_1 105.1(5) . . ?
C8B_1 C9B_1 H9BA_1 110.7 . . ?
C10B_1 C9B_1 H9BA_1 110.7 . . ?
C8B_1 C9B_1 H9BB_1 110.7 . . ?
C10B_1 C9B_1 H9BB_1 110.7 . . ?
H9BA_1 C9B_1 H9BB_1 108.8 . . ?
O4B_1 C10B_1 C9B_1 104.2(6) . . ?
O4B_1 C10B_1 K1_1 38.7(5) . . ?
C9B_1 C10B_1 K1_1 142.2(8) . . ?
O4B_1 C10B_1 H10C_1 110.9 . . ?
C9B_1 C10B_1 H10C_1 110.9 . . ?
K1_1 C10B_1 H10C_1 94.2 . . ?
O4B_1 C10B_1 H10D_1 110.9 . . ?
C9B_1 C10B_1 H10D_1 110.9 . . ?
K1_1 C10B_1 H10D_1 85.3 . . ?
H10C_1 C10B_1 H10D_1 108.9 . . ?
O3_1 C5_1 C4_1 109.2(3) . . ?
O3_1 C5_1 H5A_1 109.8 . . ?
C4_1 C5_1 H5A_1 109.8 . . ?
O3_1 C5_1 H5AB_1 109.8 . . ?
C4_1 C5_1 H5AB_1 109.8 . . ?
H5A_1 C5_1 H5AB_1 108.3 . . ?
O3_1 C6_1 C1_1 109.2(3) . 2_775 ?
O3_1 C6_1 H6A_1 109.8 . . ?
C1_1 C6_1 H6A_1 109.8 2_775 . ?
O3_1 C6_1 H6AB_1 109.8 . . ?
C1_1 C6_1 H6AB_1 109.8 2_775 . ?
H6A_1 C6_1 H6AB_1 108.3 . . ?
O2_1 C4_1 C5_1 108.7(2) . . ?
O2_1 C4_1 H4A_1 109.9 . . ?
C5_1 C4_1 H4A_1 109.9 . . ?
O2_1 C4_1 H4AB_1 109.9 . . ?
C5_1 C4_1 H4AB_1 109.9 . . ?
H4A_1 C4_1 H4AB_1 108.3 . . ?
C2_1 O1_1 C1_1 112.48(18) . . ?
C2_1 O1_1 K1_1 113.47(15) . . ?
C1_1 O1_1 K1_1 113.05(13) . . ?
O2_2 K1_2 O2_2 180.0 2_666 . ?
O2_2 K1_2 O4_2 100.90(5) 2_666 . ?
O2_2 K1_2 O4_2 79.10(5) . . ?
O2_2 K1_2 O4_2 79.10(5) 2_666 2_666 ?
O2_2 K1_2 O4_2 100.90(5) . 2_666 ?
O4_2 K1_2 O4_2 180.00(3) . 2_666 ?
O2_2 K1_2 O1_2 61.15(5) 2_666 2_666 ?
O2_2 K1_2 O1_2 118.85(5) . 2_666 ?
O4_2 K1_2 O1_2 81.00(5) . 2_666 ?
O4_2 K1_2 O1_2 99.00(5) 2_666 2_666 ?
O2_2 K1_2 O1_2 118.85(5) 2_666 . ?
O2_2 K1_2 O1_2 61.15(5) . . ?
O4_2 K1_2 O1_2 99.00(5) . . ?
O4_2 K1_2 O1_2 81.00(5) 2_666 . ?
O1_2 K1_2 O1_2 180.0 2_666 . ?
O2_2 K1_2 O3_2 118.93(5) 2_666 . ?
O2_2 K1_2 O3_2 61.07(5) . . ?
O4_2 K1_2 O3_2 82.63(5) . . ?
O4_2 K1_2 O3_2 97.37(5) 2_666 . ?
O1_2 K1_2 O3_2 59.38(5) 2_666 . ?
O1_2 K1_2 O3_2 120.62(5) . . ?
O2_2 K1_2 O3_2 61.06(5) 2_666 2_666 ?
O2_2 K1_2 O3_2 118.93(5) . 2_666 ?
O4_2 K1_2 O3_2 97.37(5) . 2_666 ?
O4_2 K1_2 O3_2 82.63(5) 2_666 2_666 ?
O1_2 K1_2 O3_2 120.62(5) 2_666 2_666 ?
O1_2 K1_2 O3_2 59.38(5) . 2_666 ?
O3_2 K1_2 O3_2 180.00(5) . 2_666 ?
O1_2 C1_2 C6_2 108.44(19) . 2_666 ?
O1_2 C1_2 H1A_2 110.0 . . ?
C6_2 C1_2 H1A_2 110.0 2_666 . ?
O1_2 C1_2 H1AB_2 110.0 . . ?
C6_2 C1_2 H1AB_2 110.0 2_666 . ?
H1A_2 C1_2 H1AB_2 108.4 . . ?
C3_2 O2_2 C4_2 112.46(19) . . ?
C3_2 O2_2 K1_2 114.27(13) . . ?
C4_2 O2_2 K1_2 116.96(13) . . ?
O1_2 C2_2 C3_2 108.60(18) . . ?
O1_2 C2_2 H2A_2 110.0 . . ?
C3_2 C2_2 H2A_2 110.0 . . ?
O1_2 C2_2 H2AB_2 110.0 . . ?
C3_2 C2_2 H2AB_2 110.0 . . ?
H2A_2 C2_2 H2AB_2 108.4 . . ?
C5_2 O3_2 C6_2 111.98(17) . . ?
C5_2 O3_2 K1_2 108.99(12) . . ?
C6_2 O3_2 K1_2 114.93(14) . . ?
O2_2 C3_2 C2_2 109.4(2) . . ?
O2_2 C3_2 H3A_2 109.8 . . ?
C2_2 C3_2 H3A_2 109.8 . . ?
O2_2 C3_2 H3AB_2 109.8 . . ?
C2_2 C3_2 H3AB_2 109.8 . . ?
H3A_2 C3_2 H3AB_2 108.2 . . ?
C7_2 O4_2 C10_2 108.1(2) . . ?
C7_2 O4_2 K1_2 133.34(16) . . ?
C10_2 O4_2 K1_2 117.48(15) . . ?
O3_2 C5_2 C4_2 109.26(18) . . ?
O3_2 C5_2 H5A_2 109.8 . . ?
C4_2 C5_2 H5A_2 109.8 . . ?
O3_2 C5_2 H5AB_2 109.8 . . ?
C4_2 C5_2 H5AB_2 109.8 . . ?
H5A_2 C5_2 H5AB_2 108.3 . . ?
O3_2 C6_2 C1_2 108.91(19) . 2_666 ?
O3_2 C6_2 H6A_2 109.9 . . ?
C1_2 C6_2 H6A_2 109.9 2_666 . ?
O3_2 C6_2 H6AB_2 109.9 . . ?
C1_2 C6_2 H6AB_2 109.9 2_666 . ?
H6A_2 C6_2 H6AB_2 108.3 . . ?
O4_2 C7_2 C8_2 106.7(2) . . ?
O4_2 C7_2 H7A_2 110.4 . . ?
C8_2 C7_2 H7A_2 110.4 . . ?
O4_2 C7_2 H7AB_2 110.4 . . ?
C8_2 C7_2 H7AB_2 110.4 . . ?
H7A_2 C7_2 H7AB_2 108.6 . . ?
C7_2 C8_2 C9A_2 92.7(4) . . ?
C7_2 C8_2 C9B_2 106.4(3) . . ?
C7_2 C8_2 H8A_2 113.2 . . ?
C9A_2 C8_2 H8A_2 113.2 . . ?
C7_2 C8_2 H8AB_2 113.2 . . ?
C9A_2 C8_2 H8AB_2 113.2 . . ?
H8A_2 C8_2 H8AB_2 110.5 . . ?
O4_2 C10_2 C9B_2 109.7(3) . . ?
O4_2 C10_2 C9A_2 101.6(4) . . ?
O4_2 C10_2 H10A_2 111.4 . . ?
C9A_2 C10_2 H10A_2 111.4 . . ?
O4_2 C10_2 H10B_2 111.4 . . ?
C9A_2 C10_2 H10B_2 111.4 . . ?
H10A_2 C10_2 H10B_2 109.3 . . ?
C10_2 C9A_2 C8_2 101.8(6) . . ?
C10_2 C9A_2 H9AA_2 111.4 . . ?
C8_2 C9A_2 H9AA_2 111.4 . . ?
C10_2 C9A_2 H9AB_2 111.4 . . ?
C8_2 C9A_2 H9AB_2 111.4 . . ?
H9AA_2 C9A_2 H9AB_2 109.3 . . ?
C10_2 C9B_2 C8_2 102.2(4) . . ?
C10_2 C9B_2 H9BA_2 111.3 . . ?
C8_2 C9B_2 H9BA_2 111.3 . . ?
C10_2 C9B_2 H9BB_2 111.3 . . ?
C8_2 C9B_2 H9BB_2 111.3 . . ?
H9BA_2 C9B_2 H9BB_2 109.2 . . ?
O2_2 C4_2 C5_2 108.5(2) . . ?
O2_2 C4_2 H4A_2 110.0 . . ?
C5_2 C4_2 H4A_2 110.0 . . ?
O2_2 C4_2 H4AB_2 110.0 . . ?
C5_2 C4_2 H4AB_2 110.0 . . ?
H4A_2 C4_2 H4AB_2 108.4 . . ?
C1_2 O1_2 C2_2 112.15(17) . . ?
C1_2 O1_2 K1_2 115.61(15) . . ?
C2_2 O1_2 K1_2 113.28(12) . . ?
O1A_3 C1A_3 C2A_3 106.1(5) . . ?
O1A_3 C1A_3 H1AA_3 110.5 . . ?
C2A_3 C1A_3 H1AA_3 110.5 . . ?
O1A_3 C1A_3 H1AB_3 110.5 . . ?
C2A_3 C1A_3 H1AB_3 110.5 . . ?
H1AA_3 C1A_3 H1AB_3 108.7 . . ?
C1A_3 C2A_3 C3A_3 99.9(5) . . ?
C1A_3 C2A_3 H2AA_3 111.8 . . ?
C3A_3 C2A_3 H2AA_3 111.8 . . ?
C1A_3 C2A_3 H2AB_3 111.8 . . ?
C3A_3 C2A_3 H2AB_3 111.8 . . ?
H2AA_3 C2A_3 H2AB_3 109.5 . . ?
C1A_3 O1A_3 C4A_3 106.0(4) . . ?
C3A_3 C4A_3 O1A_3 107.5(4) . . ?
C3A_3 C4A_3 H4A1_3 110.2 . . ?
O1A_3 C4A_3 H4A1_3 110.2 . . ?
C3A_3 C4A_3 H4A2_3 110.2 . . ?
O1A_3 C4A_3 H4A2_3 110.2 . . ?
H4A1_3 C4A_3 H4A2_3 108.5 . . ?
C4A_3 C3A_3 C2A_3 102.5(5) . . ?
C4A_3 C3A_3 H3A1_3 111.3 . . ?
C2A_3 C3A_3 H3A1_3 111.3 . . ?
C4A_3 C3A_3 H3A2_3 111.3 . . ?
C2A_3 C3A_3 H3A2_3 111.3 . . ?
H3A1_3 C3A_3 H3A2_3 109.2 . . ?
C4B_3 C5B_3 C1B_3 105.8(4) . . ?
C4B_3 C5B_3 H5B1_3 110.6 . . ?
C1B_3 C5B_3 H5B1_3 110.6 . . ?
C4B_3 C5B_3 H5B2_3 110.6 . . ?
C1B_3 C5B_3 H5B2_3 110.6 . . ?
H5B1_3 C5B_3 H5B2_3 108.7 . . ?
O2B_3 C1B_3 C5B_3 108.7(4) . . ?
O2B_3 C1B_3 H1BA_3 110.0 . . ?
C5B_3 C1B_3 H1BA_3 110.0 . . ?
O2B_3 C1B_3 H1BB_3 110.0 . . ?
C5B_3 C1B_3 H1BB_3 110.0 . . ?
H1BA_3 C1B_3 H1BB_3 108.3 . . ?
C3B_3 O2B_3 C1B_3 103.1(4) . . ?
C4B_3 C3B_3 O2B_3 110.4(4) . . ?
C4B_3 C3B_3 H3BA_3 109.6 . . ?
O2B_3 C3B_3 H3BA_3 109.6 . . ?
C4B_3 C3B_3 H3BB_3 109.6 . . ?
O2B_3 C3B_3 H3BB_3 109.6 . . ?
H3BA_3 C3B_3 H3BB_3 108.1 . . ?
C5B_3 C4B_3 C3B_3 106.0(4) . . ?
C5B_3 C4B_3 H4B1_3 110.5 . . ?
C3B_3 C4B_3 H4B1_3 110.5 . . ?
C5B_3 C4B_3 H4B2_3 110.5 . . ?
C3B_3 C4B_3 H4B2_3 110.5 . . ?
H4B1_3 C4B_3 H4B2_3 108.7 . . ?
C5C_3 C4C_3 C3C_3 103.1(7) . . ?
C5C_3 C4C_3 H4CA_3 111.1 . . ?
C3C_3 C4C_3 H4CA_3 111.1 . . ?
C5C_3 C4C_3 H4CB_3 111.1 . . ?
C3C_3 C4C_3 H4CB_3 111.1 . . ?
H4CA_3 C4C_3 H4CB_3 109.1 . . ?
C5C_3 O1C_3 C2C_3 107.0(6) . . ?
O1C_3 C2C_3 C3C_3 103.7(7) . . ?
O1C_3 C2C_3 H2CA_3 111.0 . . ?
C3C_3 C2C_3 H2CA_3 111.0 . . ?
O1C_3 C2C_3 H2CB_3 111.0 . . ?
C3C_3 C2C_3 H2CB_3 111.0 . . ?
H2CA_3 C2C_3 H2CB_3 109.0 . . ?
C4C_3 C3C_3 C2C_3 99.1(7) . . ?
C4C_3 C3C_3 H3CA_3 111.9 . . ?
C2C_3 C3C_3 H3CA_3 111.9 . . ?
C4C_3 C3C_3 H3CB_3 111.9 . . ?
C2C_3 C3C_3 H3CB_3 111.9 . . ?
H3CA_3 C3C_3 H3CB_3 109.6 . . ?
O1C_3 C5C_3 C4C_3 108.1(5) . . ?
O1C_3 C5C_3 H5CA_3 110.1 . . ?
C4C_3 C5C_3 H5CA_3 110.1 . . ?
O1C_3 C5C_3 H5CB_3 110.1 . . ?
C4C_3 C5C_3 H5CB_3 110.1 . . ?
H5CA_3 C5C_3 H5CB_3 108.4 . . ?

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
C2 C1 N1 C8 -154.8(2) . . . . ?
C6 C1 N1 C8 26.7(3) . . . . ?
C2 C1 N1 C15 0.1(3) . . . . ?
C6 C1 N1 C15 -178.4(2) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C2 C3 C4 C7 -175.4(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C7 C4 C5 C6 176.3(3) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
N1 C1 C6 C5 -178.9(2) . . . . ?
C1 N1 C8 C9 46.0(3) . . . . ?
C15 N1 C8 C9 -110.1(2) . . . . ?
C1 N1 C8 C13 -137.8(2) . . . . ?
C15 N1 C8 C13 66.2(3) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
N1 C8 C9 C10 176.6(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C22 C23 C24 C25 -174.8(2) . . . . ?
C32 C23 C24 C25 3.7(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C14 178.4(2) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C14 C11 C12 C13 -178.3(2) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
N1 C8 C13 C12 -176.64(19) . . . . ?
C1 N1 C15 C16 -90.8(2) . . . . ?
C8 N1 C15 C16 65.9(2) . . . . ?
C1 N1 C15 C20 93.2(2) . . . . ?
C8 N1 C15 C20 -110.1(2) . . . . ?
C20 C15 C16 C17 2.4(3) . . . . ?
N1 C15 C16 C17 -173.54(17) . . . . ?
C15 C16 C17 C18 -3.5(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 C19 C18 C17 5.0(3) . . . . ?
C32 C19 C18 C17 177.54(17) . . . . ?
C16 C15 C20 C21 -171.74(18) . . . . ?
N1 C15 C20 C21 4.1(3) . . . . ?
C16 C15 C20 C19 2.5(3) . . . . ?
N1 C15 C20 C19 178.35(16) . . . . ?
C18 C19 C20 C15 -6.0(2) . . . . ?
C32 C19 C20 C15 -178.80(16) . . . . ?
C18 C19 C20 C21 168.36(17) . . . . ?
C32 C19 C20 C21 -4.5(3) . . . . ?
C24 C23 C22 C21 -176.78(19) . . . . ?
C32 C23 C22 C21 4.7(3) . . . . ?
C23 C22 C21 C20 7.2(3) . . . . ?
C15 C20 C21 C22 167.00(18) . . . . ?
C19 C20 C21 C22 -7.2(3) . . . . ?
C23 C24 C25 C26 5.6(3) . . . . ?
C27 C26 C25 C24 172.6(2) . . . . ?
C31 C26 C25 C24 -5.3(3) . . . . ?
C33 B1 C28 C27 -1.6(3) . . . . ?
C42 B1 C28 C27 -179.25(17) . . . . ?
C33 B1 C28 C29 172.22(17) . . . . ?
C42 B1 C28 C29 -5.4(3) . . . . ?
C25 C26 C27 C28 -173.43(19) . . . . ?
C31 C26 C27 C28 4.3(3) . . . . ?
C29 C28 C27 C26 -0.1(3) . . . . ?
B1 C28 C27 C26 174.16(18) . . . . ?
C27 C28 C29 C30 -2.5(3) . . . . ?
B1 C28 C29 C30 -176.92(18) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C22 C23 C32 C31 165.57(17) . . . . ?
C24 C23 C32 C31 -12.9(3) . . . . ?
C22 C23 C32 C19 -15.9(3) . . . . ?
C24 C23 C32 C19 165.59(18) . . . . ?
C18 C19 C32 C23 -156.75(17) . . . . ?
C20 C19 C32 C23 15.7(2) . . . . ?
C18 C19 C32 C31 21.7(3) . . . . ?
C20 C19 C32 C31 -165.89(17) . . . . ?
C23 C32 C31 C30 -162.85(18) . . . . ?
C19 C32 C31 C30 18.7(3) . . . . ?
C23 C32 C31 C26 13.1(3) . . . . ?
C19 C32 C31 C26 -165.32(17) . . . . ?
C29 C30 C31 C32 179.28(18) . . . . ?
C29 C30 C31 C26 3.2(3) . . . . ?
C27 C26 C31 C32 178.00(17) . . . . ?
C25 C26 C31 C32 -4.2(3) . . . . ?
C27 C26 C31 C30 -5.7(3) . . . . ?
C25 C26 C31 C30 172.15(18) . . . . ?
C35 C34 C33 C38 0.3(3) . . . . ?
C41 C34 C33 C38 177.92(18) . . . . ?
C35 C34 C33 B1 -178.88(18) . . . . ?
C41 C34 C33 B1 -1.2(3) . . . . ?
C28 B1 C33 C38 -59.2(3) . . . . ?
C42 B1 C33 C38 118.4(2) . . . . ?
C28 B1 C33 C34 119.8(2) . . . . ?
C42 B1 C33 C34 -62.5(3) . . . . ?
C38 C37 C36 C35 -1.1(4) . . . . ?
C38 C37 C36 C40 177.0(2) . . . . ?
C37 C36 C35 C34 0.9(3) . . . . ?
C40 C36 C35 C34 -177.3(2) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C41 C34 C35 C36 -178.1(2) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C36 C37 C38 C39 -176.4(2) . . . . ?
C34 C33 C38 C37 -0.5(3) . . . . ?
B1 C33 C38 C37 178.6(2) . . . . ?
C34 C33 C38 C39 176.8(2) . . . . ?
B1 C33 C38 C39 -4.1(3) . . . . ?
C42 C47 C46 C45 -2.5(3) . . . . ?
C48 C47 C46 C45 177.81(17) . . . . ?
C47 C46 C45 C44 2.6(3) . . . . ?
C47 C46 C45 C49 -176.10(18) . . . . ?
C46 C45 C44 C43 -0.1(3) . . . . ?
C49 C45 C44 C43 178.63(18) . . . . ?
C45 C44 C43 C42 -2.6(3) . . . . ?
C45 C44 C43 C50 178.15(18) . . . . ?
C46 C47 C42 C43 -0.2(3) . . . . ?
C48 C47 C42 C43 179.48(16) . . . . ?
C46 C47 C42 B1 177.79(17) . . . . ?
C48 C47 C42 B1 -2.5(3) . . . . ?
C44 C43 C42 C47 2.7(3) . . . . ?
C50 C43 C42 C47 -178.11(17) . . . . ?
C44 C43 C42 B1 -175.39(17) . . . . ?
C50 C43 C42 B1 3.8(3) . . . . ?
C28 B1 C42 C47 -63.1(2) . . . . ?
C33 B1 C42 C47 119.2(2) . . . . ?
C28 B1 C42 C43 114.8(2) . . . . ?
C33 B1 C42 C43 -62.9(2) . . . . ?
C4_1 O2_1 C3_1 C2_1 176.3(2) . . . . ?
K1_1 O2_1 C3_1 C2_1 -50.3(2) . . . . ?
O1_1 C2_1 C3_1 O2_1 67.4(3) . . . . ?
C10A_1 O4A_1 C7A_1 C8A_1 1.5(5) . . . . ?
K1_1 O4A_1 C7A_1 C8A_1 145.2(3) . . . . ?
O4A_1 C7A_1 C8A_1 C9A_1 -23.9(5) . . . . ?
C7A_1 C8A_1 C9A_1 C10A_1 36.5(5) . . . . ?
C7A_1 O4A_1 C10A_1 C9A_1 23.2(5) . . . . ?
K1_1 O4A_1 C10A_1 C9A_1 -117.2(4) . . . . ?
C8A_1 C9A_1 C10A_1 O4A_1 -35.8(5) . . . . ?
C10B_1 O4B_1 C7B_1 C8B_1 -40.6(15) . . . . ?
K1_1 O4B_1 C7B_1 C8B_1 171.0(11) . . . . ?
C9B_1 C8B_1 C7B_1 O4B_1 27.1(18) . . . . ?
C7B_1 C8B_1 C9B_1 C10B_1 -4(2) . . . . ?
C7B_1 O4B_1 C10B_1 C9B_1 37.7(16) . . . . ?
K1_1 O4B_1 C10B_1 C9B_1 -171.3(11) . . . . ?
C7B_1 O4B_1 C10B_1 K1_1 -151.0(15) . . . . ?
C8B_1 C9B_1 C10B_1 O4B_1 -20.2(19) . . . . ?
C8B_1 C9B_1 C10B_1 K1_1 -29(3) . . . . ?
C6_1 O3_1 C5_1 C4_1 -179.1(2) . . . . ?
K1_1 O3_1 C5_1 C4_1 50.7(2) . . . . ?
C5_1 O3_1 C6_1 C1_1 -179.9(2) . . . 2_775 ?
K1_1 O3_1 C6_1 C1_1 -49.7(2) . . . 2_775 ?
C3_1 O2_1 C4_1 C5_1 -179.9(3) . . . . ?
K1_1 O2_1 C4_1 C5_1 47.3(3) . . . . ?
O3_1 C5_1 C4_1 O2_1 -65.7(3) . . . . ?
C3_1 C2_1 O1_1 C1_1 -179.5(2) . . . . ?
C3_1 C2_1 O1_1 K1_1 -49.6(2) . . . . ?
C6_1 C1_1 O1_1 C2_1 -178.8(2) 2_775 . . . ?
C6_1 C1_1 O1_1 K1_1 51.1(3) 2_775 . . . ?
C4_2 O2_2 C3_2 C2_2 -171.23(18) . . . . ?
K1_2 O2_2 C3_2 C2_2 52.3(2) . . . . ?
O1_2 C2_2 C3_2 O2_2 -66.2(2) . . . . ?
C6_2 O3_2 C5_2 C4_2 176.14(19) . . . . ?
K1_2 O3_2 C5_2 C4_2 -55.6(2) . . . . ?
C5_2 O3_2 C6_2 C1_2 172.2(2) . . . 2_666 ?
K1_2 O3_2 C6_2 C1_2 47.1(2) . . . 2_666 ?
C10_2 O4_2 C7_2 C8_2 27.2(3) . . . . ?
K1_2 O4_2 C7_2 C8_2 -165.42(16) . . . . ?
O4_2 C7_2 C8_2 C9A_2 -47.6(5) . . . . ?
O4_2 C7_2 C8_2 C9B_2 -23.1(4) . . . . ?
C7_2 O4_2 C10_2 C9B_2 -20.7(4) . . . . ?
K1_2 O4_2 C10_2 C9B_2 169.6(4) . . . . ?
C7_2 O4_2 C10_2 C9A_2 7.2(5) . . . . ?
K1_2 O4_2 C10_2 C9A_2 -162.4(5) . . . . ?
O4_2 C10_2 C9A_2 C8_2 -37.6(7) . . . . ?
C7_2 C8_2 C9A_2 C10_2 50.4(7) . . . . ?
O4_2 C10_2 C9B_2 C8_2 5.7(6) . . . . ?
C7_2 C8_2 C9B_2 C10_2 10.4(5) . . . . ?
C3_2 O2_2 C4_2 C5_2 -178.84(18) . . . . ?
K1_2 O2_2 C4_2 C5_2 -43.7(2) . . . . ?
O3_2 C5_2 C4_2 O2_2 67.9(2) . . . . ?
C6_2 C1_2 O1_2 C2_2 177.0(2) 2_666 . . . ?
C6_2 C1_2 O1_2 K1_2 -51.0(2) 2_666 . . . ?
C3_2 C2_2 O1_2 C1_2 179.1(2) . . . . ?
C3_2 C2_2 O1_2 K1_2 46.0(2) . . . . ?
O1A_3 C1A_3 C2A_3 C3A_3 -43.0(9) . . . . ?
C2A_3 C1A_3 O1A_3 C4A_3 32.7(9) . . . . ?
C1A_3 O1A_3 C4A_3 C3A_3 -8.5(10) . . . . ?
O1A_3 C4A_3 C3A_3 C2A_3 -17.9(10) . . . . ?
C1A_3 C2A_3 C3A_3 C4A_3 35.6(10) . . . . ?
C4B_3 C5B_3 C1B_3 O2B_3 -23.1(8) . . . . ?
C5B_3 C1B_3 O2B_3 C3B_3 11.8(8) . . . . ?
C1B_3 O2B_3 C3B_3 C4B_3 3.5(9) . . . . ?
C1B_3 C5B_3 C4B_3 C3B_3 24.4(9) . . . . ?
O2B_3 C3B_3 C4B_3 C5B_3 -17.9(9) . . . . ?
C5C_3 O1C_3 C2C_3 C3C_3 31.1(19) . . . . ?
C5C_3 C4C_3 C3C_3 C2C_3 37.9(18) . . . . ?
O1C_3 C2C_3 C3C_3 C4C_3 -42.5(17) . . . . ?
C2C_3 O1C_3 C5C_3 C4C_3 -6(2) . . . . ?
C3C_3 C4C_3 C5C_3 O1C_3 -21(2) . . . . ?

_olex2_date_sample_data_collection 2019-08-06
_olex2_date_sample_submission    2019-08-05
_olex2_exptl_crystal_mounting_method 
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
 nitrogen (Oxford Cryostream 800).'
;
_olex2_submission_original_sample_id jxq2-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.696
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7992 40279 1868 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2008 40103 1868 nmt 0.9631 -0.0540 -0.1402 0.1223 1.0243 0.2618 0.1283
-0.2604 0.9222

_twin_special_details            
;
Component 2 rotated by 17.5012° 
 around [-0.77 -0.50 0.40] (reciprocal) or [-0.89 -0.44 0.15] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
####################################################################### 
# 
# 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_cmpd_2K1
_database_code_depnum_ccdc_archive 'CCDC 2044267'
loop_
_audit_author_name
_audit_author_address
'Alexandra Friedrich'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'13-(dimesitylboryl)-N,N-di-p-tolyldibenzo[c,g]phenanthren-8-amine (3-B(Mes)2-[5]helix-12-N(p-Tol)2) monoanion'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 B N, C12 H24 K O6'
_chemical_formula_sum            'C66 H72 B K N O6'
_chemical_formula_weight         1025.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.842(3)
_cell_length_b                   13.762(6)
_cell_length_c                   24.038(12)
_cell_angle_alpha                73.438(9)
_cell_angle_beta                 86.260(12)
_cell_angle_gamma                86.518(8)
_cell_volume                     2795(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6206
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.95


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0530
1.00 -1.00 -1.00 0.0880
0.00 1.00 1.00 0.0350
0.00 -1.00 -1.00 0.0350
0.00 0.00 1.00 0.0270
0.00 0.00 -1.00 0.0290
1.00 1.00 1.00 0.0900
-1.00 -1.00 -1.00 0.0640
0.00 -1.00 -2.00 0.0270
0.00 1.00 2.00 0.0250

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (APEX2 CCD)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            99934
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_av_R_equivalents  0.1598
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11400
_reflns_number_gt                5926
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Reflections covered by the beamstop 
were omitted by OMIT.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.9681P] 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         11400
_refine_ls_number_parameters     684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1_1 N 0.3916(3) 0.74291(19) 0.45879(10) 0.0319(6) Uani 1 1 d . . . . .
B2_1 B 0.6055(3) 0.5040(2) 0.17823(14) 0.0203(7) Uani 1 1 d . . . . .
C3_1 C 0.4497(3) 0.7973(2) 0.40283(13) 0.0284(7) Uani 1 1 d . . . . .
C4_1 C 0.5550(3) 0.7491(2) 0.37119(12) 0.0268(7) Uani 1 1 d . . . . .
H4_1 H 0.5876 0.6804 0.3879 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.6105(3) 0.8002(2) 0.31690(12) 0.0233(7) Uani 1 1 d . . . . .
H5_1 H 0.6789 0.7654 0.2963 0.028 Uiso 1 1 calc R U . . .
C6_1 C 0.5692(3) 0.9038(2) 0.29034(12) 0.0220(7) Uani 1 1 d . . . . .
C7_1 C 0.4779(3) 0.9542(2) 0.32533(13) 0.0253(7) Uani 1 1 d . . . . .
C8_1 C 0.4152(3) 0.8989(2) 0.37976(13) 0.0284(7) Uani 1 1 d . . . . .
H8_1 H 0.3474 0.9329 0.4010 0.034 Uiso 1 1 calc R U . . .
C9_1 C 0.6253(3) 0.9611(2) 0.23322(12) 0.0221(7) Uani 1 1 d . . . . .
C10_1 C 0.6235(3) 1.0686(2) 0.22170(13) 0.0232(7) Uani 1 1 d . . . . .
C11_1 C 0.5356(3) 1.1167(2) 0.25928(13) 0.0283(7) Uani 1 1 d . . . . .
H11_1 H 0.5315 1.1886 0.2503 0.034 Uiso 1 1 calc R U . . .
C12_1 C 0.4588(3) 1.0626(2) 0.30691(14) 0.0296(7) Uani 1 1 d . . . . .
H01D_1 H 0.3916 1.0963 0.3285 0.036 Uiso 1 1 calc R U . . .
C13_1 C 0.6908(3) 0.9172(2) 0.18813(12) 0.0197(6) Uani 1 1 d . . . . .
C14_1 C 0.7912(3) 0.9784(2) 0.14497(12) 0.0230(7) Uani 1 1 d . . . . .
C15_1 C 0.7960(3) 1.0831(2) 0.13861(13) 0.0292(7) Uani 1 1 d . . . . .
H01E_1 H 0.8631 1.1230 0.1097 0.035 Uiso 1 1 calc R U . . .
C16_1 C 0.7061(3) 1.1283(2) 0.17321(13) 0.0278(7) Uani 1 1 d . . . . .
H16_1 H 0.6992 1.2002 0.1646 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.6555(3) 0.8205(2) 0.18180(12) 0.0190(6) Uani 1 1 d . . . . .
C18_1 C 0.7439(3) 0.7779(2) 0.14195(11) 0.0181(6) Uani 1 1 d . . . . .
C19_1 C 0.8582(3) 0.8375(2) 0.10511(12) 0.0237(7) Uani 1 1 d . . . . .
H19_1 H 0.9215 0.8088 0.0799 0.028 Uiso 1 1 calc R U . . .
C20_1 C 0.8777(3) 0.9340(2) 0.10558(12) 0.0256(7) Uani 1 1 d . . . . .
H20_1 H 0.9506 0.9731 0.0791 0.031 Uiso 1 1 calc R U . . .
C21_1 C 0.5285(3) 0.7627(2) 0.21039(12) 0.0207(6) Uani 1 1 d . . . . .
H21_1 H 0.4568 0.7915 0.2330 0.025 Uiso 1 1 calc R U . . .
C22_1 C 0.5077(3) 0.6681(2) 0.20605(11) 0.0197(6) Uani 1 1 d . . . . .
H22_1 H 0.4209 0.6339 0.2257 0.024 Uiso 1 1 calc R U . . .
C23_1 C 0.6096(3) 0.6164(2) 0.17330(12) 0.0201(6) Uani 1 1 d . . . . .
C24_1 C 0.7199(3) 0.68099(19) 0.13877(12) 0.0192(6) Uani 1 1 d . . . . .
H24_1 H 0.7817 0.6562 0.1115 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.4895(3) 0.4352(2) 0.22504(12) 0.0214(7) Uani 1 1 d . . . . .
C2_2 C 0.3841(3) 0.37616(19) 0.20866(12) 0.0212(6) Uani 1 1 d . . . . .
C3_2 C 0.2779(3) 0.3212(2) 0.24897(13) 0.0280(7) Uani 1 1 d . . . . .
H3_2 H 0.2064 0.2846 0.2361 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.2734(3) 0.3183(2) 0.30695(14) 0.0302(7) Uani 1 1 d . . . . .
C5_2 C 0.3814(3) 0.3710(2) 0.32438(13) 0.0309(7) Uani 1 1 d . . . . .
H5_2 H 0.3840 0.3674 0.3644 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.4862(3) 0.4290(2) 0.28492(13) 0.0246(7) Uani 1 1 d . . . . .
C7_2 C 0.3836(3) 0.3691(2) 0.14702(12) 0.0250(7) Uani 1 1 d . . . . .
H00C_2 H 0.4147 0.4333 0.1199 0.038 Uiso 1 1 calc R U . . .
H00D_2 H 0.2812 0.3553 0.1388 0.038 Uiso 1 1 calc R U . . .
H00E_2 H 0.4545 0.3140 0.1424 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.1561(4) 0.2589(2) 0.35034(15) 0.0459(9) Uani 1 1 d . . . . .
H025_2 H 0.1261 0.2019 0.3374 0.069 Uiso 1 1 calc R U . . .
H026_2 H 0.0669 0.3035 0.3531 0.069 Uiso 1 1 calc R U . . .
H027_2 H 0.1996 0.2331 0.3885 0.069 Uiso 1 1 calc R U . . .
C9_2 C 0.6018(3) 0.4792(2) 0.31087(13) 0.0344(8) Uani 1 1 d . . . . .
H01J_2 H 0.6665 0.5209 0.2796 0.052 Uiso 1 1 calc R U . . .
H01K_2 H 0.6646 0.4268 0.3369 0.052 Uiso 1 1 calc R U . . .
H01L_2 H 0.5486 0.5222 0.3328 0.052 Uiso 1 1 calc R U . . .
C1_3 C 0.7219(3) 0.4537(2) 0.13967(12) 0.0214(7) Uani 1 1 d . . . . .
C2_3 C 0.7277(3) 0.4841(2) 0.07801(13) 0.0223(7) Uani 1 1 d . . . . .
C3_3 C 0.8325(3) 0.4377(2) 0.04664(13) 0.0285(7) Uani 1 1 d . . . . .
H3_3 H 0.8331 0.4592 0.0054 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.9353(3) 0.3619(2) 0.07303(14) 0.0282(7) Uani 1 1 d . . . . .
C5_3 C 0.9323(3) 0.3332(2) 0.13289(14) 0.0282(7) Uani 1 1 d . . . . .
H5_3 H 1.0034 0.2821 0.1521 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.8287(3) 0.3763(2) 0.16636(13) 0.0238(7) Uani 1 1 d . . . . .
C7_3 C 0.6194(3) 0.5644(2) 0.04378(12) 0.0275(7) Uani 1 1 d . . . . .
H01A_3 H 0.6275 0.5644 0.0029 0.041 Uiso 1 1 calc R U . . .
H01B_3 H 0.6450 0.6311 0.0467 0.041 Uiso 1 1 calc R U . . .
H01C_3 H 0.5155 0.5501 0.0595 0.041 Uiso 1 1 calc R U . . .
C8_3 C 1.0445(3) 0.3101(2) 0.03792(15) 0.0415(9) Uani 1 1 d . . . . .
H01Q_3 H 1.0105 0.2421 0.0413 0.062 Uiso 1 1 calc R U . . .
H01R_3 H 1.1462 0.3046 0.0528 0.062 Uiso 1 1 calc R U . . .
H01S_3 H 1.0473 0.3501 -0.0030 0.062 Uiso 1 1 calc R U . . .
C9_3 C 0.8343(3) 0.3384(2) 0.23164(13) 0.0313(8) Uani 1 1 d . . . . .
H01G_3 H 0.9155 0.2858 0.2420 0.047 Uiso 1 1 calc R U . . .
H01H_3 H 0.7369 0.3100 0.2483 0.047 Uiso 1 1 calc R U . . .
H01I_3 H 0.8540 0.3949 0.2470 0.047 Uiso 1 1 calc R U . . .
C1_4 C 0.3342(3) 0.6447(2) 0.47041(13) 0.0289(7) Uani 1 1 d . . . . .
C2_4 C 0.3057(3) 0.5887(2) 0.52772(13) 0.0347(8) Uani 1 1 d . . . . .
H01F_4 H 0.3296 0.6153 0.5583 0.042 Uiso 1 1 calc R U . . .
C3_4 C 0.2430(3) 0.4951(2) 0.54081(14) 0.0365(8) Uani 1 1 d . . . . .
H01T_4 H 0.2234 0.4590 0.5804 0.044 Uiso 1 1 calc R U . . .
C4_4 C 0.2076(3) 0.4520(2) 0.49798(14) 0.0331(8) Uani 1 1 d . . . . .
C5_4 C 0.2384(3) 0.5075(2) 0.44086(14) 0.0320(8) Uani 1 1 d . . . . .
H5_4 H 0.2168 0.4798 0.4104 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.2998(3) 0.6023(2) 0.42685(13) 0.0298(7) Uani 1 1 d . . . . .
H6_4 H 0.3185 0.6386 0.3872 0.036 Uiso 1 1 calc R U . . .
C7_4 C 0.1370(4) 0.3503(2) 0.51268(15) 0.0462(9) Uani 1 1 d . . . . .
H029_4 H 0.1333 0.3288 0.4773 0.069 Uiso 1 1 calc R U . . .
H02A_4 H 0.0338 0.3557 0.5294 0.069 Uiso 1 1 calc R U . . .
H02B_4 H 0.1980 0.3003 0.5409 0.069 Uiso 1 1 calc R U . . .
C1_5 C 0.3368(4) 0.8033(2) 0.49631(13) 0.0337(8) Uani 1 1 d . . . . .
C2_5 C 0.4396(4) 0.8460(3) 0.52222(15) 0.0491(10) Uani 1 1 d . . . . .
H028_5 H 0.5453 0.8321 0.5168 0.059 Uiso 1 1 calc R U . . .
C3_5 C 0.3886(4) 0.9091(3) 0.55617(16) 0.0624(12) Uani 1 1 d . . . . .
H02K_5 H 0.4605 0.9388 0.5733 0.075 Uiso 1 1 calc R U . . .
C4_5 C 0.2353(4) 0.9297(3) 0.56552(16) 0.0514(10) Uani 1 1 d . . . . .
C5_5 C 0.1344(4) 0.8853(3) 0.53972(15) 0.0468(9) Uani 1 1 d . . . . .
H024_5 H 0.0286 0.8977 0.5458 0.056 Uiso 1 1 calc R U . . .
C6_5 C 0.1833(4) 0.8231(2) 0.50510(14) 0.0396(8) Uani 1 1 d . . . . .
H01Y_5 H 0.1115 0.7942 0.4875 0.047 Uiso 1 1 calc R U . . .
C7_5 C 0.1810(5) 0.9979(3) 0.60298(19) 0.0820(15) Uani 1 1 d . . . . .
H02L_5 H 0.2460 1.0561 0.5946 0.123 Uiso 1 1 calc R U . . .
H02M_5 H 0.1859 0.9597 0.6441 0.123 Uiso 1 1 calc R U . . .
H02N_5 H 0.0761 1.0221 0.5946 0.123 Uiso 1 1 calc R U . . .
K1_6 K 1.18326(7) 0.82972(5) 0.16525(3) 0.02849(17) Uani 1 1 d . . . . .
O2_6 O 1.1445(2) 0.94412(16) 0.24231(9) 0.0373(5) Uani 1 1 d . . . . .
C3_6 C 1.1354(4) 1.0518(2) 0.21964(15) 0.0416(9) Uani 1 1 d . . . . .
H014_6 H 1.1513 1.0837 0.2508 0.050 Uiso 1 1 calc R U . . .
H015_6 H 1.0338 1.0744 0.2045 0.050 Uiso 1 1 calc R U . . .
C4_6 C 1.2538(4) 1.0827(2) 0.17216(15) 0.0432(9) Uani 1 1 d . . . . .
H02C_6 H 1.2564 1.1577 0.1590 0.052 Uiso 1 1 calc R U . . .
H02D_6 H 1.3544 1.0553 0.1867 0.052 Uiso 1 1 calc R U . . .
O5_6 O 1.2226(2) 1.04575(15) 0.12479(9) 0.0333(5) Uani 1 1 d . . . . .
C6_6 C 1.3377(3) 1.0702(2) 0.07974(15) 0.0400(9) Uani 1 1 d . . . . .
H01W_6 H 1.4372 1.0419 0.0950 0.048 Uiso 1 1 calc R U . . .
H01X_6 H 1.3434 1.1448 0.0645 0.048 Uiso 1 1 calc R U . . .
C7_6 C 1.3015(4) 1.0270(2) 0.03258(14) 0.0388(8) Uani 1 1 d . . . . .
H01U_6 H 1.1978 1.0498 0.0199 0.047 Uiso 1 1 calc R U . . .
H01V_6 H 1.3739 1.0500 -0.0012 0.047 Uiso 1 1 calc R U . . .
O8_6 O 1.3119(2) 0.91906(15) 0.05437(9) 0.0330(5) Uani 1 1 d . . . . .
C9_6 C 1.2769(4) 0.8693(2) 0.01299(14) 0.0389(8) Uani 1 1 d . . . . .
H01Z_6 H 1.3395 0.8952 -0.0234 0.047 Uiso 1 1 calc R U . . .
H010_6 H 1.1687 0.8831 0.0039 0.047 Uiso 1 1 calc R U . . .
C10_6 C 1.3079(4) 0.7580(2) 0.03715(14) 0.0399(8) Uani 1 1 d . . . . .
H020_6 H 1.3008 0.7237 0.0064 0.048 Uiso 1 1 calc R U . . .
H021_6 H 1.4116 0.7447 0.0517 0.048 Uiso 1 1 calc R U . . .
O11_6 O 1.1990(2) 0.72005(15) 0.08343(9) 0.0314(5) Uani 1 1 d . . . . .
C12_6 C 1.2251(3) 0.6137(2) 0.11064(14) 0.0357(8) Uani 1 1 d . . . . .
H01O_6 H 1.3272 0.6014 0.1266 0.043 Uiso 1 1 calc R U . . .
H01P_6 H 1.2213 0.5757 0.0815 0.043 Uiso 1 1 calc R U . . .
C13_6 C 1.1080(3) 0.5773(2) 0.15825(14) 0.0367(8) Uani 1 1 d . . . . .
H01M_6 H 1.0056 0.5917 0.1427 0.044 Uiso 1 1 calc R U . . .
H01N_6 H 1.1223 0.5031 0.1753 0.044 Uiso 1 1 calc R U . . .
O14_6 O 1.1215(2) 0.62778(15) 0.20155(9) 0.0330(5) Uani 1 1 d . . . . .
C15_6 C 1.0187(4) 0.5932(3) 0.25044(14) 0.0428(9) Uani 1 1 d . . . . .
H022_6 H 1.0290 0.5184 0.2657 0.051 Uiso 1 1 calc R U . . .
H023_6 H 0.9130 0.6120 0.2390 0.051 Uiso 1 1 calc R U . . .
C16_6 C 1.0550(4) 0.6413(3) 0.29572(15) 0.0487(10) Uani 1 1 d . . . . .
H02E_6 H 0.9884 0.6157 0.3310 0.058 Uiso 1 1 calc R U . . .
H02F_6 H 1.1615 0.6234 0.3064 0.058 Uiso 1 1 calc R U . . .
O17_6 O 1.0338(2) 0.74779(17) 0.27451(9) 0.0420(6) Uani 1 1 d . . . . .
C18_6 C 1.0681(4) 0.7987(3) 0.31572(15) 0.0564(11) Uani 1 1 d . . . . .
H02I_6 H 1.1754 0.7838 0.3258 0.068 Uiso 1 1 calc R U . . .
H02J_6 H 1.0033 0.7745 0.3517 0.068 Uiso 1 1 calc R U . . .
C19_6 C 1.0408(4) 0.9095(3) 0.29056(15) 0.0506(10) Uani 1 1 d . . . . .
H02G_6 H 0.9354 0.9241 0.2780 0.061 Uiso 1 1 calc R U . . .
H02H_6 H 1.0550 0.9451 0.3202 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 C1_4 1.419(4) . ?
N1_1 C3_1 1.420(4) . ?
N1_1 C1_5 1.436(4) . ?
B2_1 C23_1 1.520(4) . ?
B2_1 C1_3 1.597(4) . ?
B2_1 C1_2 1.605(4) . ?
C3_1 C8_1 1.373(4) . ?
C3_1 C4_1 1.416(4) . ?
C4_1 C5_1 1.369(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.422(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.420(4) . ?
C6_1 C9_1 1.447(4) . ?
C7_1 C8_1 1.409(4) . ?
C7_1 C12_1 1.433(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.424(4) . ?
C9_1 C13_1 1.457(4) . ?
C10_1 C16_1 1.409(4) . ?
C10_1 C11_1 1.430(4) . ?
C11_1 C12_1 1.341(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H01D_1 0.9500 . ?
C13_1 C14_1 1.430(4) . ?
C13_1 C17_1 1.437(4) . ?
C14_1 C15_1 1.409(4) . ?
C14_1 C20_1 1.426(4) . ?
C15_1 C16_1 1.364(4) . ?
C15_1 H01E_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.428(4) . ?
C17_1 C21_1 1.436(3) . ?
C18_1 C24_1 1.387(3) . ?
C18_1 C19_1 1.431(4) . ?
C19_1 C20_1 1.353(4) . ?
C19_1 K1_6 3.283(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 K1_6 3.206(3) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.360(3) . ?
C21_1 K1_6 3.296(3) 1_455 ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.445(4) . ?
C22_1 K1_6 3.534(3) 1_455 ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.417(4) . ?
C24_1 H24_1 0.9500 . ?
C1_2 C2_2 1.416(4) . ?
C1_2 C6_2 1.416(4) . ?
C2_2 C3_2 1.394(4) . ?
C2_2 C7_2 1.513(4) . ?
C3_2 C4_2 1.381(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(4) . ?
C4_2 C8_2 1.519(4) . ?
C5_2 C6_2 1.393(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.525(4) . ?
C7_2 H00C_2 0.9800 . ?
C7_2 H00D_2 0.9800 . ?
C7_2 H00E_2 0.9800 . ?
C8_2 H025_2 0.9800 . ?
C8_2 H026_2 0.9800 . ?
C8_2 H027_2 0.9800 . ?
C9_2 H01J_2 0.9800 . ?
C9_2 H01K_2 0.9800 . ?
C9_2 H01L_2 0.9800 . ?
C1_3 C6_3 1.416(4) . ?
C1_3 C2_3 1.419(4) . ?
C2_3 C3_3 1.396(4) . ?
C2_3 C7_3 1.507(4) . ?
C3_3 C4_3 1.378(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(4) . ?
C4_3 C8_3 1.518(4) . ?
C5_3 C6_3 1.396(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.509(4) . ?
C7_3 H01A_3 0.9800 . ?
C7_3 H01B_3 0.9800 . ?
C7_3 H01C_3 0.9800 . ?
C8_3 H01Q_3 0.9800 . ?
C8_3 H01R_3 0.9800 . ?
C8_3 H01S_3 0.9800 . ?
C9_3 H01G_3 0.9800 . ?
C9_3 H01H_3 0.9800 . ?
C9_3 H01I_3 0.9800 . ?
C1_4 C2_4 1.388(4) . ?
C1_4 C6_4 1.393(4) . ?
C2_4 C3_4 1.378(4) . ?
C2_4 H01F_4 0.9500 . ?
C3_4 C4_4 1.386(4) . ?
C3_4 H01T_4 0.9500 . ?
C4_4 C5_4 1.386(4) . ?
C4_4 C7_4 1.507(4) . ?
C5_4 C6_4 1.385(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H029_4 0.9800 . ?
C7_4 H02A_4 0.9800 . ?
C7_4 H02B_4 0.9800 . ?
C1_5 C2_5 1.381(4) . ?
C1_5 C6_5 1.382(4) . ?
C2_5 C3_5 1.391(4) . ?
C2_5 H028_5 0.9500 . ?
C3_5 C4_5 1.385(5) . ?
C3_5 H02K_5 0.9500 . ?
C4_5 C5_5 1.381(5) . ?
C4_5 C7_5 1.514(5) . ?
C5_5 C6_5 1.388(4) . ?
C5_5 H024_5 0.9500 . ?
C6_5 H01Y_5 0.9500 . ?
C7_5 H02L_5 0.9800 . ?
C7_5 H02M_5 0.9800 . ?
C7_5 H02N_5 0.9800 . ?
K1_6 O14_6 2.743(2) . ?
K1_6 O2_6 2.746(2) . ?
K1_6 O11_6 2.792(2) . ?
K1_6 O8_6 2.796(2) . ?
K1_6 O17_6 2.820(2) . ?
K1_6 O5_6 2.888(2) . ?
K1_6 C21_1 3.296(3) 1_655 ?
K1_6 C22_1 3.534(3) 1_655 ?
O2_6 C19_6 1.418(4) . ?
O2_6 C3_6 1.425(4) . ?
C3_6 C4_6 1.483(4) . ?
C3_6 H014_6 0.9900 . ?
C3_6 H015_6 0.9900 . ?
C4_6 O5_6 1.421(4) . ?
C4_6 H02C_6 0.9900 . ?
C4_6 H02D_6 0.9900 . ?
O5_6 C6_6 1.418(3) . ?
C6_6 C7_6 1.482(4) . ?
C6_6 H01W_6 0.9900 . ?
C6_6 H01X_6 0.9900 . ?
C7_6 O8_6 1.426(3) . ?
C7_6 H01U_6 0.9900 . ?
C7_6 H01V_6 0.9900 . ?
O8_6 C9_6 1.417(4) . ?
C9_6 C10_6 1.490(4) . ?
C9_6 H01Z_6 0.9900 . ?
C9_6 H010_6 0.9900 . ?
C10_6 O11_6 1.424(3) . ?
C10_6 H020_6 0.9900 . ?
C10_6 H021_6 0.9900 . ?
O11_6 C12_6 1.433(3) . ?
C12_6 C13_6 1.488(4) . ?
C12_6 H01O_6 0.9900 . ?
C12_6 H01P_6 0.9900 . ?
C13_6 O14_6 1.420(3) . ?
C13_6 H01M_6 0.9900 . ?
C13_6 H01N_6 0.9900 . ?
O14_6 C15_6 1.424(3) . ?
C15_6 C16_6 1.486(5) . ?
C15_6 H022_6 0.9900 . ?
C15_6 H023_6 0.9900 . ?
C16_6 O17_6 1.413(4) . ?
C16_6 H02E_6 0.9900 . ?
C16_6 H02F_6 0.9900 . ?
O17_6 C18_6 1.423(4) . ?
C18_6 C19_6 1.482(5) . ?
C18_6 H02I_6 0.9900 . ?
C18_6 H02J_6 0.9900 . ?
C19_6 H02G_6 0.9900 . ?
C19_6 H02H_6 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
C1_4 N1_1 C3_1 122.4(2) . . ?
C1_4 N1_1 C1_5 117.2(2) . . ?
C3_1 N1_1 C1_5 115.9(2) . . ?
C23_1 B2_1 C1_3 120.2(2) . . ?
C23_1 B2_1 C1_2 119.3(2) . . ?
C1_3 B2_1 C1_2 120.4(2) . . ?
C8_1 C3_1 C4_1 118.1(3) . . ?
C8_1 C3_1 N1_1 121.5(3) . . ?
C4_1 C3_1 N1_1 120.2(3) . . ?
C5_1 C4_1 C3_1 120.8(3) . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 122.2(3) . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C7_1 C6_1 C5_1 116.2(3) . . ?
C7_1 C6_1 C9_1 119.4(3) . . ?
C5_1 C6_1 C9_1 124.2(2) . . ?
C8_1 C7_1 C6_1 120.4(3) . . ?
C8_1 C7_1 C12_1 120.0(3) . . ?
C6_1 C7_1 C12_1 119.5(3) . . ?
C3_1 C8_1 C7_1 121.7(3) . . ?
C3_1 C8_1 H8_1 119.1 . . ?
C7_1 C8_1 H8_1 119.1 . . ?
C10_1 C9_1 C6_1 116.9(2) . . ?
C10_1 C9_1 C13_1 117.8(3) . . ?
C6_1 C9_1 C13_1 125.2(2) . . ?
C16_1 C10_1 C9_1 120.7(3) . . ?
C16_1 C10_1 C11_1 119.5(3) . . ?
C9_1 C10_1 C11_1 119.8(3) . . ?
C12_1 C11_1 C10_1 121.5(3) . . ?
C12_1 C11_1 H11_1 119.2 . . ?
C10_1 C11_1 H11_1 119.2 . . ?
C11_1 C12_1 C7_1 120.3(3) . . ?
C11_1 C12_1 H01D_1 119.9 . . ?
C7_1 C12_1 H01D_1 119.9 . . ?
C14_1 C13_1 C17_1 117.8(2) . . ?
C14_1 C13_1 C9_1 117.0(2) . . ?
C17_1 C13_1 C9_1 125.2(2) . . ?
C15_1 C14_1 C20_1 120.2(3) . . ?
C15_1 C14_1 C13_1 120.3(3) . . ?
C20_1 C14_1 C13_1 119.4(3) . . ?
C16_1 C15_1 C14_1 121.1(3) . . ?
C16_1 C15_1 H01E_1 119.4 . . ?
C14_1 C15_1 H01E_1 119.4 . . ?
C15_1 C16_1 C10_1 120.1(3) . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C10_1 C16_1 H16_1 120.0 . . ?
C18_1 C17_1 C21_1 114.8(2) . . ?
C18_1 C17_1 C13_1 120.2(2) . . ?
C21_1 C17_1 C13_1 124.9(2) . . ?
C24_1 C18_1 C17_1 121.0(2) . . ?
C24_1 C18_1 C19_1 120.5(2) . . ?
C17_1 C18_1 C19_1 118.5(2) . . ?
C20_1 C19_1 C18_1 121.2(3) . . ?
C20_1 C19_1 K1_6 74.78(16) . . ?
C18_1 C19_1 K1_6 114.75(17) . . ?
C20_1 C19_1 H19_1 119.4 . . ?
C18_1 C19_1 H19_1 119.4 . . ?
K1_6 C19_1 H19_1 80.9 . . ?
C19_1 C20_1 C14_1 121.4(3) . . ?
C19_1 C20_1 K1_6 81.19(16) . . ?
C14_1 C20_1 K1_6 108.65(18) . . ?
C19_1 C20_1 H20_1 119.3 . . ?
C14_1 C20_1 H20_1 119.3 . . ?
K1_6 C20_1 H20_1 80.2 . . ?
C22_1 C21_1 C17_1 122.1(2) . . ?
C22_1 C21_1 K1_6 88.53(16) . 1_455 ?
C17_1 C21_1 K1_6 120.52(17) . 1_455 ?
C22_1 C21_1 H21_1 119.0 . . ?
C17_1 C21_1 H21_1 119.0 . . ?
K1_6 C21_1 H21_1 60.2 1_455 . ?
C21_1 C22_1 C23_1 123.9(2) . . ?
C21_1 C22_1 K1_6 68.83(15) . 1_455 ?
C23_1 C22_1 K1_6 131.17(18) . 1_455 ?
C21_1 C22_1 H22_1 118.1 . . ?
C23_1 C22_1 H22_1 118.1 . . ?
K1_6 C22_1 H22_1 71.6 1_455 . ?
C24_1 C23_1 C22_1 112.3(2) . . ?
C24_1 C23_1 B2_1 123.8(2) . . ?
C22_1 C23_1 B2_1 123.8(2) . . ?
C18_1 C24_1 C23_1 124.6(2) . . ?
C18_1 C24_1 H24_1 117.7 . . ?
C23_1 C24_1 H24_1 117.7 . . ?
C2_2 C1_2 C6_2 115.9(2) . . ?
C2_2 C1_2 B2_1 121.6(3) . . ?
C6_2 C1_2 B2_1 122.6(2) . . ?
C3_2 C2_2 C1_2 121.2(3) . . ?
C3_2 C2_2 C7_2 117.3(2) . . ?
C1_2 C2_2 C7_2 121.5(2) . . ?
C4_2 C3_2 C2_2 122.1(3) . . ?
C4_2 C3_2 H3_2 118.9 . . ?
C2_2 C3_2 H3_2 118.9 . . ?
C3_2 C4_2 C5_2 117.4(3) . . ?
C3_2 C4_2 C8_2 121.6(3) . . ?
C5_2 C4_2 C8_2 121.0(3) . . ?
C4_2 C5_2 C6_2 121.9(3) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 121.4(3) . . ?
C5_2 C6_2 C9_2 115.8(3) . . ?
C1_2 C6_2 C9_2 122.7(2) . . ?
C2_2 C7_2 H00C_2 109.5 . . ?
C2_2 C7_2 H00D_2 109.5 . . ?
H00C_2 C7_2 H00D_2 109.5 . . ?
C2_2 C7_2 H00E_2 109.5 . . ?
H00C_2 C7_2 H00E_2 109.5 . . ?
H00D_2 C7_2 H00E_2 109.5 . . ?
C4_2 C8_2 H025_2 109.5 . . ?
C4_2 C8_2 H026_2 109.5 . . ?
H025_2 C8_2 H026_2 109.5 . . ?
C4_2 C8_2 H027_2 109.5 . . ?
H025_2 C8_2 H027_2 109.5 . . ?
H026_2 C8_2 H027_2 109.5 . . ?
C6_2 C9_2 H01J_2 109.5 . . ?
C6_2 C9_2 H01K_2 109.5 . . ?
H01J_2 C9_2 H01K_2 109.5 . . ?
C6_2 C9_2 H01L_2 109.5 . . ?
H01J_2 C9_2 H01L_2 109.5 . . ?
H01K_2 C9_2 H01L_2 109.5 . . ?
C6_3 C1_3 C2_3 116.3(2) . . ?
C6_3 C1_3 B2_1 120.5(3) . . ?
C2_3 C1_3 B2_1 123.2(2) . . ?
C3_3 C2_3 C1_3 120.6(3) . . ?
C3_3 C2_3 C7_3 117.3(3) . . ?
C1_3 C2_3 C7_3 122.1(2) . . ?
C4_3 C3_3 C2_3 122.7(3) . . ?
C4_3 C3_3 H3_3 118.7 . . ?
C2_3 C3_3 H3_3 118.7 . . ?
C3_3 C4_3 C5_3 117.1(3) . . ?
C3_3 C4_3 C8_3 121.6(3) . . ?
C5_3 C4_3 C8_3 121.3(3) . . ?
C4_3 C5_3 C6_3 122.5(3) . . ?
C4_3 C5_3 H5_3 118.7 . . ?
C6_3 C5_3 H5_3 118.7 . . ?
C5_3 C6_3 C1_3 120.8(3) . . ?
C5_3 C6_3 C9_3 118.1(3) . . ?
C1_3 C6_3 C9_3 121.1(2) . . ?
C2_3 C7_3 H01A_3 109.5 . . ?
C2_3 C7_3 H01B_3 109.5 . . ?
H01A_3 C7_3 H01B_3 109.5 . . ?
C2_3 C7_3 H01C_3 109.5 . . ?
H01A_3 C7_3 H01C_3 109.5 . . ?
H01B_3 C7_3 H01C_3 109.5 . . ?
C4_3 C8_3 H01Q_3 109.5 . . ?
C4_3 C8_3 H01R_3 109.5 . . ?
H01Q_3 C8_3 H01R_3 109.5 . . ?
C4_3 C8_3 H01S_3 109.5 . . ?
H01Q_3 C8_3 H01S_3 109.5 . . ?
H01R_3 C8_3 H01S_3 109.5 . . ?
C6_3 C9_3 H01G_3 109.5 . . ?
C6_3 C9_3 H01H_3 109.5 . . ?
H01G_3 C9_3 H01H_3 109.5 . . ?
C6_3 C9_3 H01I_3 109.5 . . ?
H01G_3 C9_3 H01I_3 109.5 . . ?
H01H_3 C9_3 H01I_3 109.5 . . ?
C2_4 C1_4 C6_4 117.8(3) . . ?
C2_4 C1_4 N1_1 119.0(3) . . ?
C6_4 C1_4 N1_1 123.1(3) . . ?
C3_4 C2_4 C1_4 120.8(3) . . ?
C3_4 C2_4 H01F_4 119.6 . . ?
C1_4 C2_4 H01F_4 119.6 . . ?
C2_4 C3_4 C4_4 122.0(3) . . ?
C2_4 C3_4 H01T_4 119.0 . . ?
C4_4 C3_4 H01T_4 119.0 . . ?
C3_4 C4_4 C5_4 116.9(3) . . ?
C3_4 C4_4 C7_4 121.7(3) . . ?
C5_4 C4_4 C7_4 121.4(3) . . ?
C6_4 C5_4 C4_4 121.9(3) . . ?
C6_4 C5_4 H5_4 119.1 . . ?
C4_4 C5_4 H5_4 119.1 . . ?
C5_4 C6_4 C1_4 120.5(3) . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C4_4 C7_4 H029_4 109.5 . . ?
C4_4 C7_4 H02A_4 109.5 . . ?
H029_4 C7_4 H02A_4 109.5 . . ?
C4_4 C7_4 H02B_4 109.5 . . ?
H029_4 C7_4 H02B_4 109.5 . . ?
H02A_4 C7_4 H02B_4 109.5 . . ?
C2_5 C1_5 C6_5 119.3(3) . . ?
C2_5 C1_5 N1_1 119.3(3) . . ?
C6_5 C1_5 N1_1 121.3(3) . . ?
C1_5 C2_5 C3_5 120.0(3) . . ?
C1_5 C2_5 H028_5 120.0 . . ?
C3_5 C2_5 H028_5 120.0 . . ?
C4_5 C3_5 C2_5 121.4(3) . . ?
C4_5 C3_5 H02K_5 119.3 . . ?
C2_5 C3_5 H02K_5 119.3 . . ?
C5_5 C4_5 C3_5 117.5(3) . . ?
C5_5 C4_5 C7_5 121.5(3) . . ?
C3_5 C4_5 C7_5 121.0(3) . . ?
C4_5 C5_5 C6_5 121.8(3) . . ?
C4_5 C5_5 H024_5 119.1 . . ?
C6_5 C5_5 H024_5 119.1 . . ?
C1_5 C6_5 C5_5 119.9(3) . . ?
C1_5 C6_5 H01Y_5 120.1 . . ?
C5_5 C6_5 H01Y_5 120.1 . . ?
C4_5 C7_5 H02L_5 109.5 . . ?
C4_5 C7_5 H02M_5 109.5 . . ?
H02L_5 C7_5 H02M_5 109.5 . . ?
C4_5 C7_5 H02N_5 109.5 . . ?
H02L_5 C7_5 H02N_5 109.5 . . ?
H02M_5 C7_5 H02N_5 109.5 . . ?
O14_6 K1_6 O2_6 119.66(7) . . ?
O14_6 K1_6 O11_6 61.20(7) . . ?
O2_6 K1_6 O11_6 175.20(6) . . ?
O14_6 K1_6 O8_6 121.61(7) . . ?
O2_6 K1_6 O8_6 118.45(7) . . ?
O11_6 K1_6 O8_6 61.39(7) . . ?
O14_6 K1_6 O17_6 59.92(7) . . ?
O2_6 K1_6 O17_6 60.58(7) . . ?
O11_6 K1_6 O17_6 119.19(7) . . ?
O8_6 K1_6 O17_6 175.85(6) . . ?
O14_6 K1_6 O5_6 175.32(6) . . ?
O2_6 K1_6 O5_6 60.31(7) . . ?
O11_6 K1_6 O5_6 118.39(7) . . ?
O8_6 K1_6 O5_6 59.13(6) . . ?
O17_6 K1_6 O5_6 118.99(7) . . ?
O14_6 K1_6 C20_1 102.92(7) . . ?
O2_6 K1_6 C20_1 89.61(7) . . ?
O11_6 K1_6 C20_1 85.62(7) . . ?
O8_6 K1_6 C20_1 82.42(7) . . ?
O17_6 K1_6 C20_1 93.49(7) . . ?
O5_6 K1_6 C20_1 72.46(7) . . ?
O14_6 K1_6 C19_1 80.07(7) . . ?
O2_6 K1_6 C19_1 107.48(7) . . ?
O11_6 K1_6 C19_1 67.80(7) . . ?
O8_6 K1_6 C19_1 88.05(7) . . ?
O17_6 K1_6 C19_1 88.48(7) . . ?
O5_6 K1_6 C19_1 95.43(6) . . ?
C20_1 K1_6 C19_1 24.03(7) . . ?
O14_6 K1_6 C21_1 87.45(7) . 1_655 ?
O2_6 K1_6 C21_1 88.94(7) . 1_655 ?
O11_6 K1_6 C21_1 95.84(6) . 1_655 ?
O8_6 K1_6 C21_1 88.49(7) . 1_655 ?
O17_6 K1_6 C21_1 95.48(7) . 1_655 ?
O5_6 K1_6 C21_1 97.22(6) . 1_655 ?
C20_1 K1_6 C21_1 168.77(7) . 1_655 ?
C19_1 K1_6 C21_1 162.81(7) . 1_655 ?
O14_6 K1_6 C22_1 66.54(6) . 1_655 ?
O2_6 K1_6 C22_1 106.51(7) . 1_655 ?
O11_6 K1_6 C22_1 78.23(6) . 1_655 ?
O8_6 K1_6 C22_1 92.42(6) . 1_655 ?
O17_6 K1_6 C22_1 91.71(7) . 1_655 ?
O5_6 K1_6 C22_1 118.12(6) . 1_655 ?
C20_1 K1_6 C22_1 163.55(7) . 1_655 ?
C19_1 K1_6 C22_1 140.89(7) . 1_655 ?
C21_1 K1_6 C22_1 22.64(6) 1_655 1_655 ?
C19_6 O2_6 C3_6 111.9(2) . . ?
C19_6 O2_6 K1_6 116.97(19) . . ?
C3_6 O2_6 K1_6 118.27(18) . . ?
O2_6 C3_6 C4_6 108.8(3) . . ?
O2_6 C3_6 H014_6 109.9 . . ?
C4_6 C3_6 H014_6 109.9 . . ?
O2_6 C3_6 H015_6 109.9 . . ?
C4_6 C3_6 H015_6 109.9 . . ?
H014_6 C3_6 H015_6 108.3 . . ?
O5_6 C4_6 C3_6 110.1(2) . . ?
O5_6 C4_6 H02C_6 109.6 . . ?
C3_6 C4_6 H02C_6 109.6 . . ?
O5_6 C4_6 H02D_6 109.6 . . ?
C3_6 C4_6 H02D_6 109.6 . . ?
H02C_6 C4_6 H02D_6 108.1 . . ?
C6_6 O5_6 C4_6 111.4(2) . . ?
C6_6 O5_6 K1_6 111.45(16) . . ?
C4_6 O5_6 K1_6 109.86(18) . . ?
O5_6 C6_6 C7_6 108.9(2) . . ?
O5_6 C6_6 H01W_6 109.9 . . ?
C7_6 C6_6 H01W_6 109.9 . . ?
O5_6 C6_6 H01X_6 109.9 . . ?
C7_6 C6_6 H01X_6 109.9 . . ?
H01W_6 C6_6 H01X_6 108.3 . . ?
O8_6 C7_6 C6_6 108.2(3) . . ?
O8_6 C7_6 H01U_6 110.1 . . ?
C6_6 C7_6 H01U_6 110.1 . . ?
O8_6 C7_6 H01V_6 110.1 . . ?
C6_6 C7_6 H01V_6 110.1 . . ?
H01U_6 C7_6 H01V_6 108.4 . . ?
C9_6 O8_6 C7_6 113.1(2) . . ?
C9_6 O8_6 K1_6 112.85(17) . . ?
C7_6 O8_6 K1_6 118.10(17) . . ?
O8_6 C9_6 C10_6 109.2(3) . . ?
O8_6 C9_6 H01Z_6 109.8 . . ?
C10_6 C9_6 H01Z_6 109.8 . . ?
O8_6 C9_6 H010_6 109.8 . . ?
C10_6 C9_6 H010_6 109.8 . . ?
H01Z_6 C9_6 H010_6 108.3 . . ?
O11_6 C10_6 C9_6 108.5(2) . . ?
O11_6 C10_6 H020_6 110.0 . . ?
C9_6 C10_6 H020_6 110.0 . . ?
O11_6 C10_6 H021_6 110.0 . . ?
C9_6 C10_6 H021_6 110.0 . . ?
H020_6 C10_6 H021_6 108.4 . . ?
C10_6 O11_6 C12_6 111.9(2) . . ?
C10_6 O11_6 K1_6 112.18(17) . . ?
C12_6 O11_6 K1_6 111.01(17) . . ?
O11_6 C12_6 C13_6 110.0(2) . . ?
O11_6 C12_6 H01O_6 109.7 . . ?
C13_6 C12_6 H01O_6 109.7 . . ?
O11_6 C12_6 H01P_6 109.7 . . ?
C13_6 C12_6 H01P_6 109.7 . . ?
H01O_6 C12_6 H01P_6 108.2 . . ?
O14_6 C13_6 C12_6 109.0(2) . . ?
O14_6 C13_6 H01M_6 109.9 . . ?
C12_6 C13_6 H01M_6 109.9 . . ?
O14_6 C13_6 H01N_6 109.9 . . ?
C12_6 C13_6 H01N_6 109.9 . . ?
H01M_6 C13_6 H01N_6 108.3 . . ?
C13_6 O14_6 C15_6 112.7(2) . . ?
C13_6 O14_6 K1_6 117.70(17) . . ?
C15_6 O14_6 K1_6 118.62(18) . . ?
O14_6 C15_6 C16_6 108.2(3) . . ?
O14_6 C15_6 H022_6 110.1 . . ?
C16_6 C15_6 H022_6 110.1 . . ?
O14_6 C15_6 H023_6 110.1 . . ?
C16_6 C15_6 H023_6 110.1 . . ?
H022_6 C15_6 H023_6 108.4 . . ?
O17_6 C16_6 C15_6 109.8(3) . . ?
O17_6 C16_6 H02E_6 109.7 . . ?
C15_6 C16_6 H02E_6 109.7 . . ?
O17_6 C16_6 H02F_6 109.7 . . ?
C15_6 C16_6 H02F_6 109.7 . . ?
H02E_6 C16_6 H02F_6 108.2 . . ?
C16_6 O17_6 C18_6 112.6(3) . . ?
C16_6 O17_6 K1_6 113.29(18) . . ?
C18_6 O17_6 K1_6 112.07(19) . . ?
O17_6 C18_6 C19_6 109.3(3) . . ?
O17_6 C18_6 H02I_6 109.8 . . ?
C19_6 C18_6 H02I_6 109.8 . . ?
O17_6 C18_6 H02J_6 109.8 . . ?
C19_6 C18_6 H02J_6 109.8 . . ?
H02I_6 C18_6 H02J_6 108.3 . . ?
O2_6 C19_6 C18_6 108.9(3) . . ?
O2_6 C19_6 H02G_6 109.9 . . ?
C18_6 C19_6 H02G_6 109.9 . . ?
O2_6 C19_6 H02H_6 109.9 . . ?
C18_6 C19_6 H02H_6 109.9 . . ?
H02G_6 C19_6 H02H_6 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_4 N1_1 C3_1 C8_1 137.0(3) . . . . ?
C1_5 N1_1 C3_1 C8_1 -18.7(4) . . . . ?
C1_4 N1_1 C3_1 C4_1 -48.0(4) . . . . ?
C1_5 N1_1 C3_1 C4_1 156.3(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 -5.7(4) . . . . ?
N1_1 C3_1 C4_1 C5_1 179.2(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.7(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 5.5(4) . . . . ?
C4_1 C5_1 C6_1 C9_1 179.8(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -9.0(4) . . . . ?
C9_1 C6_1 C7_1 C8_1 176.5(2) . . . . ?
C5_1 C6_1 C7_1 C12_1 166.5(2) . . . . ?
C9_1 C6_1 C7_1 C12_1 -8.0(4) . . . . ?
C4_1 C3_1 C8_1 C7_1 2.1(4) . . . . ?
N1_1 C3_1 C8_1 C7_1 177.2(3) . . . . ?
C6_1 C7_1 C8_1 C3_1 5.4(4) . . . . ?
C12_1 C7_1 C8_1 C3_1 -170.0(3) . . . . ?
C7_1 C6_1 C9_1 C10_1 17.8(4) . . . . ?
C5_1 C6_1 C9_1 C10_1 -156.2(3) . . . . ?
C7_1 C6_1 C9_1 C13_1 -165.9(2) . . . . ?
C5_1 C6_1 C9_1 C13_1 20.1(4) . . . . ?
C6_1 C9_1 C10_1 C16_1 165.4(2) . . . . ?
C13_1 C9_1 C10_1 C16_1 -11.2(4) . . . . ?
C6_1 C9_1 C10_1 C11_1 -15.3(4) . . . . ?
C13_1 C9_1 C10_1 C11_1 168.1(2) . . . . ?
C16_1 C10_1 C11_1 C12_1 -178.0(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 2.8(4) . . . . ?
C10_1 C11_1 C12_1 C7_1 7.7(4) . . . . ?
C8_1 C7_1 C12_1 C11_1 170.5(3) . . . . ?
C6_1 C7_1 C12_1 C11_1 -5.0(4) . . . . ?
C10_1 C9_1 C13_1 C14_1 20.1(4) . . . . ?
C6_1 C9_1 C13_1 C14_1 -156.2(3) . . . . ?
C10_1 C9_1 C13_1 C17_1 -156.0(3) . . . . ?
C6_1 C9_1 C13_1 C17_1 27.7(4) . . . . ?
C17_1 C13_1 C14_1 C15_1 161.5(2) . . . . ?
C9_1 C13_1 C14_1 C15_1 -14.9(4) . . . . ?
C17_1 C13_1 C14_1 C20_1 -13.8(4) . . . . ?
C9_1 C13_1 C14_1 C20_1 169.8(2) . . . . ?
C20_1 C14_1 C15_1 C16_1 175.3(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.1(4) . . . . ?
C14_1 C15_1 C16_1 C10_1 9.6(4) . . . . ?
C9_1 C10_1 C16_1 C15_1 -3.9(4) . . . . ?
C11_1 C10_1 C16_1 C15_1 176.9(3) . . . . ?
C14_1 C13_1 C17_1 C18_1 14.0(4) . . . . ?
C9_1 C13_1 C17_1 C18_1 -169.9(2) . . . . ?
C14_1 C13_1 C17_1 C21_1 -161.8(3) . . . . ?
C9_1 C13_1 C17_1 C21_1 14.2(4) . . . . ?
C21_1 C17_1 C18_1 C24_1 -9.3(4) . . . . ?
C13_1 C17_1 C18_1 C24_1 174.5(2) . . . . ?
C21_1 C17_1 C18_1 C19_1 170.6(2) . . . . ?
C13_1 C17_1 C18_1 C19_1 -5.6(4) . . . . ?
C24_1 C18_1 C19_1 C20_1 176.6(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -3.3(4) . . . . ?
C24_1 C18_1 C19_1 K1_6 -96.8(3) . . . . ?
C17_1 C18_1 C19_1 K1_6 83.3(3) . . . . ?
C18_1 C19_1 C20_1 C14_1 3.5(4) . . . . ?
K1_6 C19_1 C20_1 C14_1 -106.5(3) . . . . ?
C18_1 C19_1 C20_1 K1_6 110.0(2) . . . . ?
C15_1 C14_1 C20_1 C19_1 -170.0(3) . . . . ?
C13_1 C14_1 C20_1 C19_1 5.3(4) . . . . ?
C15_1 C14_1 C20_1 K1_6 99.1(3) . . . . ?
C13_1 C14_1 C20_1 K1_6 -85.6(3) . . . . ?
C18_1 C17_1 C21_1 C22_1 9.1(4) . . . . ?
C13_1 C17_1 C21_1 C22_1 -174.9(3) . . . . ?
C18_1 C17_1 C21_1 K1_6 -100.5(2) . . . 1_455 ?
C13_1 C17_1 C21_1 K1_6 75.6(3) . . . 1_455 ?
C17_1 C21_1 C22_1 C23_1 0.5(4) . . . . ?
K1_6 C21_1 C22_1 C23_1 126.2(2) 1_455 . . . ?
C17_1 C21_1 C22_1 K1_6 -125.7(3) . . . 1_455 ?
C21_1 C22_1 C23_1 C24_1 -9.5(4) . . . . ?
K1_6 C22_1 C23_1 C24_1 81.1(3) 1_455 . . . ?
C21_1 C22_1 C23_1 B2_1 166.9(3) . . . . ?
K1_6 C22_1 C23_1 B2_1 -102.6(3) 1_455 . . . ?
C1_3 B2_1 C23_1 C24_1 -4.8(4) . . . . ?
C1_2 B2_1 C23_1 C24_1 171.9(2) . . . . ?
C1_3 B2_1 C23_1 C22_1 179.3(2) . . . . ?
C1_2 B2_1 C23_1 C22_1 -4.0(4) . . . . ?
C17_1 C18_1 C24_1 C23_1 0.0(4) . . . . ?
C19_1 C18_1 C24_1 C23_1 -179.9(3) . . . . ?
C22_1 C23_1 C24_1 C18_1 9.2(4) . . . . ?
B2_1 C23_1 C24_1 C18_1 -167.1(3) . . . . ?
C23_1 B2_1 C1_2 C2_2 125.2(3) . . . . ?
C1_3 B2_1 C1_2 C2_2 -58.2(4) . . . . ?
C23_1 B2_1 C1_2 C6_2 -55.2(4) . . . . ?
C1_3 B2_1 C1_2 C6_2 121.4(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 4.1(4) . . . . ?
B2_1 C1_2 C2_2 C3_2 -176.3(2) . . . . ?
C6_2 C1_2 C2_2 C7_2 -175.1(2) . . . . ?
B2_1 C1_2 C2_2 C7_2 4.5(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -2.4(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 176.8(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.3(4) . . . . ?
C2_2 C3_2 C4_2 C8_2 179.4(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 3.2(4) . . . . ?
C8_2 C4_2 C5_2 C6_2 -177.5(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.4(4) . . . . ?
C4_2 C5_2 C6_2 C9_2 -177.7(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.2(4) . . . . ?
B2_1 C1_2 C6_2 C5_2 178.1(3) . . . . ?
C2_2 C1_2 C6_2 C9_2 173.8(2) . . . . ?
B2_1 C1_2 C6_2 C9_2 -5.8(4) . . . . ?
C23_1 B2_1 C1_3 C6_3 117.5(3) . . . . ?
C1_2 B2_1 C1_3 C6_3 -59.1(3) . . . . ?
C23_1 B2_1 C1_3 C2_3 -61.1(4) . . . . ?
C1_2 B2_1 C1_3 C2_3 122.3(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.0(4) . . . . ?
B2_1 C1_3 C2_3 C3_3 179.7(2) . . . . ?
C6_3 C1_3 C2_3 C7_3 179.0(2) . . . . ?
B2_1 C1_3 C2_3 C7_3 -2.3(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.6(4) . . . . ?
C7_3 C2_3 C3_3 C4_3 -178.7(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.6(4) . . . . ?
C2_3 C3_3 C4_3 C8_3 177.9(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.3(4) . . . . ?
C8_3 C4_3 C5_3 C6_3 -177.1(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.9(4) . . . . ?
C4_3 C5_3 C6_3 C9_3 179.3(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.3(4) . . . . ?
B2_1 C1_3 C6_3 C5_3 -179.0(2) . . . . ?
C2_3 C1_3 C6_3 C9_3 179.5(2) . . . . ?
B2_1 C1_3 C6_3 C9_3 0.7(4) . . . . ?
C3_1 N1_1 C1_4 C2_4 168.2(3) . . . . ?
C1_5 N1_1 C1_4 C2_4 -36.4(4) . . . . ?
C3_1 N1_1 C1_4 C6_4 -14.1(4) . . . . ?
C1_5 N1_1 C1_4 C6_4 141.3(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.0(4) . . . . ?
N1_1 C1_4 C2_4 C3_4 176.8(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.9(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.1(5) . . . . ?
C2_4 C3_4 C4_4 C7_4 -179.1(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.8(4) . . . . ?
C7_4 C4_4 C5_4 C6_4 178.3(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.7(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.3(4) . . . . ?
N1_1 C1_4 C6_4 C5_4 -177.4(3) . . . . ?
C1_4 N1_1 C1_5 C2_5 127.9(3) . . . . ?
C3_1 N1_1 C1_5 C2_5 -75.1(4) . . . . ?
C1_4 N1_1 C1_5 C6_5 -54.9(4) . . . . ?
C3_1 N1_1 C1_5 C6_5 102.2(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.8(5) . . . . ?
N1_1 C1_5 C2_5 C3_5 176.5(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.9(6) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.1(6) . . . . ?
C2_5 C3_5 C4_5 C7_5 179.5(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.7(6) . . . . ?
C7_5 C4_5 C5_5 C6_5 179.7(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.0(5) . . . . ?
N1_1 C1_5 C6_5 C5_5 -177.3(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.8(5) . . . . ?
C19_6 O2_6 C3_6 C4_6 176.1(3) . . . . ?
K1_6 O2_6 C3_6 C4_6 -43.4(3) . . . . ?
O2_6 C3_6 C4_6 O5_6 65.6(3) . . . . ?
C3_6 C4_6 O5_6 C6_6 -177.3(3) . . . . ?
C3_6 C4_6 O5_6 K1_6 -53.3(3) . . . . ?
C4_6 O5_6 C6_6 C7_6 178.2(3) . . . . ?
K1_6 O5_6 C6_6 C7_6 55.1(3) . . . . ?
O5_6 C6_6 C7_6 O8_6 -66.3(3) . . . . ?
C6_6 C7_6 O8_6 C9_6 179.0(2) . . . . ?
C6_6 C7_6 O8_6 K1_6 44.1(3) . . . . ?
C7_6 O8_6 C9_6 C10_6 173.6(2) . . . . ?
K1_6 O8_6 C9_6 C10_6 -49.1(3) . . . . ?
O8_6 C9_6 C10_6 O11_6 69.2(3) . . . . ?
C9_6 C10_6 O11_6 C12_6 -177.6(2) . . . . ?
C9_6 C10_6 O11_6 K1_6 -52.0(3) . . . . ?
C10_6 O11_6 C12_6 C13_6 -179.5(2) . . . . ?
K1_6 O11_6 C12_6 C13_6 54.3(3) . . . . ?
O11_6 C12_6 C13_6 O14_6 -63.1(3) . . . . ?
C12_6 C13_6 O14_6 C15_6 -176.7(2) . . . . ?
C12_6 C13_6 O14_6 K1_6 39.5(3) . . . . ?
C13_6 O14_6 C15_6 C16_6 173.2(3) . . . . ?
K1_6 O14_6 C15_6 C16_6 -43.4(3) . . . . ?
O14_6 C15_6 C16_6 O17_6 62.2(3) . . . . ?
C15_6 C16_6 O17_6 C18_6 -179.5(3) . . . . ?
C15_6 C16_6 O17_6 K1_6 -51.0(3) . . . . ?
C16_6 O17_6 C18_6 C19_6 -179.2(3) . . . . ?
K1_6 O17_6 C18_6 C19_6 51.7(3) . . . . ?
C3_6 O2_6 C19_6 C18_6 -173.9(3) . . . . ?
K1_6 O2_6 C19_6 C18_6 45.1(3) . . . . ?
O17_6 C18_6 C19_6 O2_6 -64.8(4) . . . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.057



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
####################################################################### 
# 
# 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_cmpd_2K1_2K2
_database_code_depnum_ccdc_archive 'CCDC 2044268'
loop_
_audit_author_name
_audit_author_address
'Alexandra Friedrich'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'1:1 13-(dimesitylboryl)-N,N-di-p-tolyldibenzo[c,g]phenanthren-8-amine (3-B(Mes)2-[5]helix-12-N(p-Tol)2) mono- and dianion'
_chemical_formula_moiety         'C54 H48 B N, 1.5(C12 H24 K O6), C4 H8 O'
_chemical_formula_sum            'C76 H92 B K1.50 N O10'
_chemical_formula_weight         1248.96
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     JoKr018_XiJi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5466(5)
_cell_length_b                   15.5380(6)
_cell_length_c                   18.5839(6)
_cell_angle_alpha                87.406(3)
_cell_angle_beta                 72.123(3)
_cell_angle_gamma                67.804(3)
_cell_volume                     3435.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7610
_cell_measurement_theta_min      2.5120
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Numerical 
absorption correction based on gaussian integration over a 
multifaceted crystal model Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1337
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 1 8 0.0698
-1 -2 11 0.0046
1 2 -11 0.0158
-1 -9 -2 0.0468
0 9 1 0.0236
-7 0 -8 0.0829

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.5998 0.6967 8.2539 0.2032 0.8437 0.4969
-1.1691 -2.4408 10.7900 0.9832 0.1822 -0.0091
1.1691 2.4408 -10.7900 -0.9832 -0.1822 0.0091
-0.5721 -9.3591 -1.7386 -0.1160 0.6307 -0.7673
-0.2847 9.0260 1.2390 0.1293 -0.7017 0.7007
-7.4149 -0.0391 -8.2012 -0.2103 -0.8735 -0.4391

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            124255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -17.00   0.50    4.01    --    6.00 129.00 -25.61   52
  2  ω    -35.00 -10.00   0.50    4.01    --   10.00 120.00 -38.94   50
  3  ω    -59.00 -33.00   0.50    4.01    --   10.00 160.00  88.17   52
  4  ω    -10.00  15.00   0.50    4.01    --   22.00  96.00  81.99   50
  5  ω      0.00  27.00   0.50    4.01    --   30.00  98.00  15.24   54
  6  ω      1.00  26.00   0.50    4.01    --   34.00  98.00-135.52   50
  7  ω     10.00  37.00   0.50    4.01    --   38.00  92.00-171.96   54
  8  ω      7.00  32.00   0.50    4.01    --   38.00  94.00  46.97   50
  9  ω     12.00  37.00   0.50    4.01    --   42.00  92.00 -99.66   50
 10  ω     17.00  42.00   0.50    4.01    --   46.00  90.00 -54.36   50
 11  ω     17.00  42.00   0.50    4.01    --   46.00  90.00  88.89   50
 12  ω     40.00  93.00   0.50    4.01    --   47.70-125.00  60.00  106
 13  ω     28.00  79.00   0.50    4.01    --   47.70-108.00 138.00  102
 14  ω    -84.00 -13.00   0.50    4.01    --  -47.70 125.00 -60.00  142
 15  ω    -81.00  -1.00   0.50    4.01    --  -47.70 108.00-123.00  160
 16  ω    -71.00 -35.00   0.50    4.01    --  -47.70 -19.00 -30.00   72
 17  ω    -74.00 -35.00   0.50    4.01    --  -47.70 -19.00-150.00   78
 18  ω   -111.00 -85.00   0.50    4.01    --  -47.70 -19.00-150.00   52
 19  ω   -121.00 -41.00   0.50    4.01    --  -47.70 -19.00 -60.00  160
 20  ω    -54.00 -27.00   0.50    4.01    --  -50.00 -78.00-167.34   54
 21  ω     31.00  63.00   0.50    4.01    --   54.00  79.00  21.89   64
 22  ω     32.00  59.00   0.50    4.01    --   54.00  76.00  60.11   54
 23  ω    -58.00 -31.00   0.50    4.01    --  -54.00 -77.00 -90.79   54
 24  ω   -112.00 -30.00   0.50    4.01    --  -54.00 -79.00 164.41  164
 25  ω     34.00  72.00   0.50    4.01    --   58.00  79.00 103.01   76
 26  ω     36.00  74.00   0.50    4.01    --   58.00  75.00 146.74   76
 27  ω    -68.00 -35.00   0.50    4.01    --  -58.00 -78.00-109.50   66
 28  ω   -121.00 -95.00   0.50    4.01    --  -58.00 -78.00-109.50   52
 29  ω     40.00  67.00   0.50    4.01    --   62.00  75.00 -21.22   54
 30  ω     39.00  64.00   0.50    4.01    --   62.00  80.00-101.04   50
 31  ω     71.00  97.00   0.50    4.01    --   62.00  80.00-101.04   52
 32  ω     38.00  65.00   0.50    4.01    --   62.00  79.00-133.97   54
 33  ω     41.00  67.00   0.50    4.01    --   62.00  74.00  66.29   52
 34  ω    -75.00 -38.00   0.50    4.01    --  -62.00 -79.00 137.92   74
 35  ω   -132.00-106.00   0.50    4.01    --  -62.00 -79.00 137.92   52
 36  ω     44.00  70.00   0.50    4.01    --   66.00  76.00  -3.20   52
 37  ω     42.00  68.00   0.50    4.01    --   66.00  79.00 -52.50   52
 38  ω     43.00  72.00   0.50    4.01    --   66.00  77.00-115.17   58
 39  ω     46.00  74.00   0.50    4.01    --   66.00  73.00 -57.23   56
 40  ω     43.00  76.00   0.50    4.01    --   66.00  78.00  70.93   66
 41  ω    -71.00 -45.00   0.50    4.01    --  -66.00 -73.00   4.45   52
 42  ω    -74.00 -43.00   0.50    4.01    --  -66.00 -77.00 166.99   62
 43  ω     47.00  73.00   0.50    4.01    --   70.00  77.00 173.36   52
 44  ω    -78.00 -52.00   0.50   15.53    --  -74.00 -74.00-120.63   52
 45  ω    -78.00 -52.00   0.50   15.53    --  -74.00 -75.00 -53.16   52
 46  ω    -79.00 -53.00   0.50   15.53    --  -74.00 -72.00  27.47   52
 47  ω    -80.00 -54.00   0.50   15.53    --  -74.00 -73.00 126.41   52
 48  ω    -82.00 -52.00   0.50   15.53    --  -74.00 -75.00 120.04   60
 49  ω    -80.00 -54.00   0.50   15.53    --  -78.00 -79.00 -63.96   52
 50  ω    -82.00 -56.00   0.50   15.53    --  -78.00 -74.00 -10.54   52
 51  ω    -83.00 -57.00   0.50   15.53    --  -78.00 -73.00   5.47   52
 52  ω    -82.00 -56.00   0.50   15.53    --  -78.00 -75.00 -26.61   52
 53  ω    -82.00 -56.00   0.50   15.53    --  -78.00 -74.00 104.59   52
 54  ω    -95.00 -54.00   0.50   15.53    --  -78.00 -79.00  86.15   82
 55  ω    -85.00 -57.00   0.50   15.53    --  -78.00 -73.00 -99.31   56
 56  ω   -112.00 -56.00   0.50   15.53    --  -78.00 -75.00-150.24  112
 57  ω    -87.00 -61.00   0.50   15.53    --  -82.00 -75.00  64.74   52
 58  ω    -95.00 -64.00   0.50   15.53    --  -86.00 -74.00  77.75   62
 59  ω    -89.00 -63.00   0.50   15.53    --  -86.00 -76.00-126.31   52
 60  ω   -102.00 -63.00   0.50   15.53    --  -86.00 -76.00-155.85   78
 61  ω    -87.00 -62.00   0.50   15.53    --  -86.25 -80.00  26.25   50
 62  ω    -91.00 -65.00   0.50   15.53    --  -86.25 -74.00  45.82   52
 63  ω    -90.00 -63.00   0.50   15.53    --  -86.25 -77.00  60.00   54
 64  ω    -90.00 -64.00   0.50   15.53    --  -86.25 -77.00 120.00   52
 65  ω    -88.00 -62.00   0.50   15.53    --  -86.25 -80.00 140.92   52
 66  ω    -98.00 -65.00   0.50   15.53    --  -86.25 -74.00 153.30   66
 67  ω    -92.00 -65.00   0.50   15.53    --  -86.25 -74.00  35.15   54
 68  ω    -91.00 -65.00   0.50   15.53    --  -86.25 -72.00 -13.05   52
 69  ω    -90.00 -63.00   0.50   15.53    --  -86.25 -77.00 -34.29   54
 70  ω    -93.00 -65.00   0.50   15.53    --  -86.25 -75.00 -80.80   56
 71  ω    -90.00 -64.00   0.50   15.53    --  -86.25 -75.00-114.12   52
 72  ω    -97.00 -65.00   0.50   15.53    --  -86.25 -73.00-170.77   64
 73  ω   -101.00 -63.00   0.50   15.53    --  -86.25 -77.00 -60.00   76
 74  ω    -72.00 -47.00   0.50   15.53    --  -86.25 108.00-123.00   50
 75  ω   -122.00 -63.00   0.50   15.53    --  -86.25 -78.00 109.02  118
 76  ω   -145.00-120.00   0.50   15.53    --  -86.25-108.00 138.00   50
 77  ω   -156.00-129.00   0.50   15.53    --  -86.25 -80.00  26.25   54
 78  ω   -143.00 -63.00   0.50   15.53    --  -86.25 -77.00-180.00  160
 79  ω     81.00 170.00   0.50   15.53    --  102.00  76.00-164.38  178
 80  ω    130.00 174.00   0.50   15.53    --  102.00  77.00-139.52   88
 81  ω     79.00 105.00   0.50   15.53    --  102.00  78.00 -90.88   52
 82  ω     79.00 105.00   0.50   15.53    --  102.00  77.00-139.52   52
 83  ω     48.00 120.00   0.50   15.53    --  106.00-136.00  53.41  144
 84  ω    143.00 176.00   0.50   15.53    --  107.75  77.00-120.00   66
 85  ω    138.00 175.00   0.50   15.53    --  107.75  15.00-120.00   74
 86  ω    138.00 165.00   0.50   15.53    --  107.75  61.00 -90.00   54
 87  ω    143.00 178.00   0.50   15.53    --  107.75  61.00-120.00   70
 88  ω    130.00 178.00   0.50   15.53    --  107.75  77.00 -30.00   96
 89  ω    136.00 178.00   0.50   15.53    --  107.75  61.00  30.00   84
 90  ω    139.00 177.00   0.50   15.53    --  107.75  15.00  30.00   76
 91  ω    143.00 175.00   0.50   15.53    --  107.75  61.00  60.00   64
 92  ω    128.00 165.00   0.50   15.53    --  107.75  45.00  60.00   74
 93  ω    120.00 174.00   0.50   15.53    --  107.75  77.00 120.00  108
 94  ω    115.00 176.00   0.50   15.53    --  107.75 125.00  90.00  122
 95  ω     95.00 126.00   0.50   15.53    --  107.75  15.00  30.00   62
 96  ω     87.00 144.00   0.50   15.53    --  107.75  77.00  30.00  114
 97  ω     91.00 169.00   0.50   15.53    --  107.75  61.00 -60.00  156
 98  ω    104.00 176.00   0.50   15.53    --  107.75 108.00-123.00  144
 99  ω     96.00 137.00   0.50   15.53    --  107.75  45.00-120.00   82
100  ω     94.00 129.00   0.50   15.53    --  107.75  61.00-120.00   70
101  ω     85.00 141.00   0.50   15.53    --  107.75  77.00-180.00  112
102  ω     86.00 140.00   0.50   15.53    --  107.75  77.00 -90.00  108
103  ω     96.00 135.00   0.50   15.53    --  107.75  15.00-120.00   78
104  ω     91.00 122.00   0.50   15.53    --  107.75  61.00 -90.00   62
105  ω     91.00 162.00   0.50   15.53    --  107.75  61.00 -30.00  142
106  ω     92.00 129.00   0.50   15.53    --  107.75  61.00  30.00   74
107  ω     85.00 148.00   0.50   15.53    --  107.75  77.00  60.00  126
108  ω     92.00 174.00   0.50   15.53    --  107.75  61.00 150.00  164
109  ω     96.00 164.00   0.50   15.53    --  107.75 125.00 150.00  136
110  ω     96.00 148.00   0.50   15.53    --  107.75  61.00 120.00  104
111  ω     93.00 174.00   0.50   15.53    --  107.75  61.00  90.00  162
112  ω     92.00 119.00   0.50   15.53    --  107.75  61.00  60.00   54
113  ω     91.00 155.00   0.50   15.53    --  107.75  61.00   0.00  128
114  ω     85.00 178.00   0.50   15.53    --  107.75  77.00   0.00  186
115  ω     85.00 154.00   0.50   15.53    --  107.75  77.00 -60.00  138
116  ω     85.00 112.00   0.50   15.53    --  107.75  77.00 -30.00   54
117  ω     86.00 139.00   0.50   15.53    --  107.75  77.00-120.00  106
118  ω     92.00 117.00   0.50   15.53    --  107.75  61.00-180.00   50
119  ω     85.00 112.00   0.50   15.53    --  107.75  77.00 120.00   54
120  ω     85.00 144.00   0.50   15.53    --  107.75  77.00 150.00  118
121  ω     85.00 149.00   0.50   15.53    --  107.75  77.00  90.00  128
122  ω     35.00  61.00   0.50   15.53    --  107.75 -77.00 -60.00   52
123  ω     44.00  73.00   0.50   15.53    --  107.75 -94.00   0.00   58
124  ω     82.00 107.00   0.50   15.53    --  107.75-108.00 138.00   50
125  ω     70.00 102.00   0.50   15.53    --  107.75 -94.00  90.00   64
126  ω     75.00 112.00   0.50   15.53    --  107.75-125.00 120.00   74
127  ω     75.00 101.00   0.50   15.53    --  107.75 -94.00 150.00   52
128  ω     56.00 112.00   0.50   15.53    --  107.75-125.00  60.00  112
129  ω     66.00 112.00   0.50   15.53    --  107.75-125.00 -60.00   92
130  ω     82.00 107.00   0.50   15.53    --  107.75-108.00-115.12   50
131  ω     79.00 105.00   0.50   15.53    --  107.75-104.00-165.80   52
132  ω     37.00  63.00   0.50   15.53    --  107.75-104.00-165.80   52
133  ω     36.00  72.00   0.50   15.53    --  107.75-108.00-115.12   72
134  ω     36.00  94.00   0.50   15.53    --  107.75 -77.00 -90.00  116
135  ω     38.00 105.00   0.50   15.53    --  107.75 -77.00-180.00  134
136  ω     35.00 107.00   0.50   15.53    --  107.75-107.00 -85.76  144
137  ω     35.00  62.00   0.50   15.53    --  107.75 -94.00  90.00   54
138  ω     35.00 110.00   0.50   15.53    --  107.75-125.00  90.00  150
139  ω     38.00  69.00   0.50   15.53    --  107.75 -61.00  60.00   62
140  ω     35.00  88.00   0.50   15.53    --  107.75-125.00 -30.00  106
141  ω     35.00 111.00   0.50   15.53    --  107.75-125.00   0.00  152
142  ω     37.00  63.00   0.50   15.53    --  107.75-125.00 120.00   52
143  ω     35.00  61.00   0.50   15.53    --  107.75 -94.00 150.00   52
144  ω     35.00 111.00   0.50   15.53    --  107.75-125.00-180.00  152
145  ω     35.00 106.00   0.50   15.53    --  107.75 -94.00-180.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0648356000
_diffrn_orient_matrix_UB_12      0.0007089000
_diffrn_orient_matrix_UB_13      0.0842592000
_diffrn_orient_matrix_UB_21      0.1058403000
_diffrn_orient_matrix_UB_22      -0.0759320000
_diffrn_orient_matrix_UB_23      0.0111733000
_diffrn_orient_matrix_UB_31      0.0363782000
_diffrn_orient_matrix_UB_32      0.0759930000
_diffrn_orient_matrix_UB_33      0.0202911000
_diffrn_oxdiff_digest_frames     
;
016ca3118f2de481c285e180fd09c5817611530f10b
;
_diffrn_oxdiff_digest_hkl        
;
01f437d8b956cd7302a7bc4fcc3485b1cd99c8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7417
_reflns_number_total             12277
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         12277
_refine_ls_number_restraints     793
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+2.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2932
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The BMes2 moiety is disordered. The anisotropic displacement parameters of 
all disordered mesityl carbon atoms and the boron atoms were restrained to 
isotropic behavior using ISOR restraint. The 1,2- and 1,3-distances of the 
mesityl groups were restrained to similar values using SAME command. 
The anisotropic displacement parameters of the disordered boron atoms were
contrained to the same values using EADP.
The THF molecules is disordered. The 1,2- and 1,3-distances of the THF
groups were restrained to the similar values using SAME command.
The anisotropic displacement parameters of all atoms of the disordered THF
molecules were restrained to similar values using SIMU restraint.
One of the crown moieties is disordered via inversion symmetry (residue 8).
The anisotropic displacement parameters of all atoms of both crown moieties
were restrained to similar values each using SIMU restraint. RIGU restraint
was used for the atoms of the crown moiety of residue 4.
The anisotropic displacement parameters of C7 (residue 1), C5 and C11 
(residue 8) were restrained to isotropic behavior using ISOR restraint.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1_4 \\sim O2_4 \\sim C2_4 \\sim O3_4 \\sim C3_4 \\sim O4_4 \\sim C4_4 \\sim
O5_4 \\sim C5_4 \\sim O6_4 \\sim C7_4 \\sim C8_4 \\sim C9_4 \\sim C10_4 \\sim
C11_4 \\sim C12_4 \\sim C6_4 \\sim O1_4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O1_8 \\sim O2_8 \\sim O3_8 \\sim O4_8 \\sim O5_8 \\sim O6_8 \\sim C1_8 \\sim
C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8 \\sim C7_8 \\sim C8_8 \\sim
C9_8 \\sim C10_8 \\sim C11_8 \\sim C12_8: within 2A with sigma of 0.03 and
sigma for terminal atoms of 0.06
O1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim C5_5 \\sim O1_15 \\sim C2_15 \\sim
C4_15 \\sim C3_15 \\sim C5_15: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C7_1) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C5_8) \\sim Ueq, Uanis(C11_8) \\sim Ueq: with sigma of 0.003 and sigma
for terminal atoms of 0.006
Uanis(C1_6) \\sim Ueq, Uanis(C2_6) \\sim Ueq, Uanis(C3_6) \\sim Ueq,
Uanis(C4_6) \\sim Ueq, Uanis(C5_6) \\sim Ueq, Uanis(C6_6) \\sim Ueq,
Uanis(C7_6) \\sim Ueq, Uanis(C8_6) \\sim Ueq, Uanis(C9_6) \\sim Ueq,
Uanis(C1_16) \\sim Ueq, Uanis(C2_16) \\sim Ueq, Uanis(C3_16) \\sim Ueq,
Uanis(C4_16) \\sim Ueq, Uanis(C5_16) \\sim Ueq, Uanis(C6_16) \\sim Ueq,
Uanis(C7_16) \\sim Ueq, Uanis(C8_16) \\sim Ueq, Uanis(C9_16) \\sim Ueq: with
sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C1_7) \\sim Ueq, Uanis(C2_7) \\sim Ueq, Uanis(C3_7) \\sim Ueq,
Uanis(C4_7) \\sim Ueq, Uanis(C5_7) \\sim Ueq, Uanis(C6_7) \\sim Ueq,
Uanis(C7_7) \\sim Ueq, Uanis(C8_7) \\sim Ueq, Uanis(C9_7) \\sim Ueq,
Uanis(C1_17) \\sim Ueq, Uanis(C2_17) \\sim Ueq, Uanis(C3_17) \\sim Ueq,
Uanis(C4_17) \\sim Ueq, Uanis(C5_17) \\sim Ueq, Uanis(C6_17) \\sim Ueq,
Uanis(C7_17) \\sim Ueq, Uanis(C8_17) \\sim Ueq, Uanis(C9_17) \\sim Ueq: with
sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(B1A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(B1A) = Uanis(B1B)
3. Rigid body (RIGU) restrains
 C1_4, O2_4, C2_4, O3_4, C3_4, O4_4, C4_4, O5_4, C5_4, O6_4, C7_4, C8_4, C9_4,
 C10_4, C11_4, C12_4, C6_4, O1_4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Same fragment restrains
{O1_15, C2_15, C3_15, C4_15, C5_15}
as
{O1_5, C2_5, C3_5, C4_5, C5_5} sigma for 1-2: 0.02 1-3: 0.04
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6}
as
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6} sigma for 1-2: 0.02 1-3:
0.04
5. Others
 Sof(O1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(1)
 Sof(O1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(B1B)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(2)
 Sof(B1A)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
 Fixed Sof: K1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
6.a Ternary CH refined with riding coordinates:
 C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C6(H6A,H6B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2),
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C19(H19),
 C21(H21), C22(H22), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3),
 C5(H5)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1A B 0.6671(13) 0.1931(10) 0.1974(8) 0.060(2) Uani 0.559(12) 1 d . U P A 1
B1B B 0.6713(16) 0.1760(13) 0.1825(10) 0.060(2) Uani 0.441(12) 1 d . . P A 2
C1_1 C -0.0971(4) 0.6518(3) 0.4255(2) 0.0789(12) Uani 1 1 d . . . . .
C2_1 C -0.1242(5) 0.7462(3) 0.4248(3) 0.0984(16) Uani 1 1 d . . . . .
H2_1 H -0.066993 0.770662 0.410509 0.118 Uiso 1 1 calc R . . . .
C3_1 C -0.2419(6) 0.8083(4) 0.4461(3) 0.1021(18) Uani 1 1 d . . . . .
H3_1 H -0.261526 0.873816 0.447139 0.123 Uiso 1 1 calc R . . . .
C4_1 C -0.3249(6) 0.7735(5) 0.4649(3) 0.1072(18) Uani 1 1 d . . . . .
C5_1 C -0.2961(5) 0.6807(5) 0.4665(3) 0.1029(17) Uani 1 1 d . . . . .
H5_1 H -0.353244 0.656118 0.480679 0.123 Uiso 1 1 calc R . . . .
C6_1 C -0.1840(4) 0.6200(4) 0.4477(3) 0.0916(15) Uani 1 1 d . . . . .
H6_1 H -0.166495 0.554883 0.450244 0.110 Uiso 1 1 calc R . . . .
C7_1 C -0.4473(6) 0.8411(5) 0.4848(4) 0.138(2) Uani 1 1 d . U . . .
H7A_1 H -0.480902 0.828668 0.448750 0.207 Uiso 1 1 calc GR . . . .
H7B_1 H -0.450775 0.905282 0.482237 0.207 Uiso 1 1 calc GR . . . .
H7C_1 H -0.488641 0.832729 0.536288 0.207 Uiso 1 1 calc GR . . . .
C1_2 C 0.0991(4) 0.5982(3) 0.4266(2) 0.0752(11) Uani 1 1 d . . . . .
C2_2 C 0.2065(5) 0.5815(4) 0.3795(3) 0.0973(16) Uani 1 1 d . . . . .
H2_2 H 0.225967 0.561392 0.327664 0.117 Uiso 1 1 calc R . . . .
C3_2 C 0.2858(5) 0.5929(4) 0.4049(3) 0.1002(16) Uani 1 1 d . . . . .
H3_2 H 0.359113 0.579136 0.370479 0.120 Uiso 1 1 calc R . . . .
C4_2 C 0.2629(5) 0.6235(4) 0.4786(3) 0.0897(14) Uani 1 1 d . . . . .
C5_2 C 0.1563(5) 0.6409(4) 0.5258(3) 0.0939(15) Uani 1 1 d . . . . .
H5_2 H 0.137439 0.662282 0.577149 0.113 Uiso 1 1 calc R . . . .
C6_2 C 0.0748(5) 0.6287(3) 0.5019(3) 0.0887(14) Uani 1 1 d . . . . .
H6_2 H 0.002182 0.641022 0.536889 0.106 Uiso 1 1 calc R . . . .
C7_2 C 0.3528(6) 0.6356(4) 0.5046(3) 0.1102(18) Uani 1 1 d . . . . .
H7A_2 H 0.402591 0.574835 0.514550 0.165 Uiso 1 1 calc GR . . . .
H7B_2 H 0.317385 0.677387 0.551191 0.165 Uiso 1 1 calc GR . . . .
H7C_2 H 0.396598 0.662566 0.465011 0.165 Uiso 1 1 calc GR . . . .
N1_3 N 0.0174(3) 0.5850(2) 0.40190(19) 0.0767(10) Uani 1 1 d . . . . .
C2_3 C 0.0017(3) 0.5536(3) 0.2784(2) 0.0660(10) Uani 1 1 d . . . . .
H2_3 H -0.056003 0.613723 0.284186 0.079 Uiso 1 1 calc R . . . .
C3_3 C 0.0349(3) 0.4948(3) 0.2124(2) 0.0611(9) Uani 1 1 d . . . . .
C4_3 C 0.1253(3) 0.4063(2) 0.2003(2) 0.0572(9) Uani 1 1 d . . . . .
C5_3 C 0.1708(3) 0.3784(3) 0.2614(2) 0.0629(9) Uani 1 1 d . . . . .
H5_3 H 0.228554 0.318532 0.256980 0.075 Uiso 1 1 calc R . . . .
C6_3 C 0.1338(3) 0.4354(3) 0.3261(2) 0.0685(10) Uani 1 1 d . . . . .
H6_3 H 0.164580 0.413569 0.366172 0.082 Uiso 1 1 calc R . . . .
C7_3 C -0.0222(3) 0.5211(3) 0.1569(2) 0.0661(10) Uani 1 1 d . . . . .
H7_3 H -0.079003 0.581629 0.161891 0.079 Uiso 1 1 calc R . . . .
C8_3 C 0.0032(3) 0.4616(3) 0.0982(2) 0.0663(10) Uani 1 1 d . . . . .
H8_3 H -0.039111 0.480020 0.063777 0.080 Uiso 1 1 calc R . . . .
C9_3 C 0.0917(3) 0.3711(3) 0.0851(2) 0.0603(9) Uani 1 1 d . . . . .
C10_3 C 0.1613(3) 0.3478(2) 0.13235(19) 0.0550(8) Uani 1 1 d . . . . .
C11_3 C 0.1063(3) 0.3035(3) 0.0291(2) 0.0711(11) Uani 1 1 d . . . . .
H11_3 H 0.070386 0.321719 -0.008891 0.085 Uiso 1 1 calc R . . . .
C12_3 C 0.1732(3) 0.2111(3) 0.0308(2) 0.0715(11) Uani 1 1 d . . . . .
H12_3 H 0.165599 0.163475 0.005297 0.086 Uiso 1 1 calc R . . . .
C13_3 C 0.2525(3) 0.1873(3) 0.0701(2) 0.0601(9) Uani 1 1 d . . . . .
C14_3 C 0.2601(3) 0.2593(2) 0.11147(19) 0.0563(9) Uani 1 1 d . . . . .
C15_3 C 0.3353(3) 0.0950(3) 0.0631(2) 0.0667(10) Uani 1 1 d . . . . .
H15_3 H 0.328024 0.045605 0.039631 0.080 Uiso 1 1 calc R . . . .
C16_3 C 0.4242(3) 0.0762(3) 0.0893(2) 0.0689(10) Uani 1 1 d . . . . .
H16_3 H 0.494506 0.031531 0.052504 0.083 Uiso 1 1 calc R . . . .
C17_3 C 0.4451(3) 0.1492(2) 0.1185(2) 0.0597(9) Uani 1 1 d . . . . .
C18_3 C 0.3616(3) 0.2426(2) 0.12679(19) 0.0545(8) Uani 1 1 d . . . . .
C19_3 C 0.5422(3) 0.1320(3) 0.1375(2) 0.0665(10) Uani 1 1 d . . . . .
H19_3 H 0.593165 0.069133 0.133603 0.080 Uiso 1 1 calc R . . . .
C20_3 C 0.5702(3) 0.2025(3) 0.1625(2) 0.0653(10) Uani 1 1 d . . . . .
C21_3 C 0.4916(3) 0.2955(3) 0.1601(2) 0.0632(9) Uani 1 1 d . . . . .
H21_3 H 0.509606 0.346433 0.169591 0.076 Uiso 1 1 calc R . . B .
C22_3 C 0.3938(3) 0.3149(3) 0.1452(2) 0.0593(9) Uani 1 1 d . . . . .
H22_3 H 0.345077 0.378198 0.147022 0.071 Uiso 1 1 calc R . . B .
C1_3 C 0.0508(3) 0.5260(3) 0.3343(2) 0.0675(10) Uani 1 1 d . . . . .
K1_4 K 0.33353(9) -0.02430(8) 0.22505(6) 0.0942(4) Uani 1 1 d . . . . .
C1_4 C 0.5811(6) -0.0871(5) 0.2843(4) 0.1301(16) Uani 1 1 d . U . . .
H1A_4 H 0.663042 -0.106468 0.273627 0.156 Uiso 1 1 calc R . . . .
H1B_4 H 0.554338 -0.124051 0.324883 0.156 Uiso 1 1 calc R . . . .
O2_4 O 0.4078(4) 0.0400(3) 0.3291(2) 0.1105(10) Uani 1 1 d . U . . .
C2_4 C 0.5241(6) 0.0130(5) 0.3100(4) 0.1234(15) Uani 1 1 d . U . . .
H2A_4 H 0.543572 0.025140 0.354623 0.148 Uiso 1 1 calc R . . . .
H2B_4 H 0.549912 0.050035 0.269063 0.148 Uiso 1 1 calc R . . . .
O3_4 O 0.1982(3) 0.1437(3) 0.3065(2) 0.1087(11) Uani 1 1 d . U . . .
C3_4 C 0.3508(6) 0.1395(5) 0.3420(3) 0.1170(14) Uani 1 1 d . U . . .
H3A_4 H 0.373137 0.168881 0.294642 0.140 Uiso 1 1 calc R . . . .
H3B_4 H 0.372302 0.162806 0.381190 0.140 Uiso 1 1 calc R . . . .
O4_4 O 0.1070(3) 0.0475(3) 0.2365(2) 0.1193(12) Uani 1 1 d . U . . .
C4_4 C 0.2278(6) 0.1648(5) 0.3674(3) 0.1196(15) Uani 1 1 d . U . . .
H4A_4 H 0.206172 0.129134 0.410810 0.143 Uiso 1 1 calc R . . . .
H4B_4 H 0.188263 0.232102 0.383804 0.143 Uiso 1 1 calc R . . . .
O5_4 O 0.2648(3) -0.0968(3) 0.1239(2) 0.1072(10) Uani 1 1 d . U . . .
C5_4 C 0.0808(6) 0.1703(5) 0.3225(4) 0.1336(18) Uani 1 1 d . U . . .
H5A_4 H 0.042755 0.238879 0.332767 0.160 Uiso 1 1 calc R . . . .
H5B_4 H 0.050975 0.141263 0.368201 0.160 Uiso 1 1 calc R . . . .
O6_4 O 0.4805(4) -0.1942(2) 0.1338(2) 0.1089(10) Uani 1 1 d . U . . .
C7_4 C 0.0830(5) 0.0162(5) 0.1737(4) 0.1174(16) Uani 1 1 d . U . . .
H7A_4 H 0.002802 0.025243 0.189031 0.141 Uiso 1 1 calc R . . . .
H7B_4 H 0.097690 0.053828 0.130221 0.141 Uiso 1 1 calc R . . . .
C8_4 C 0.1525(6) -0.0818(5) 0.1507(4) 0.1231(17) Uani 1 1 d . U . . .
H8A_4 H 0.139085 -0.119105 0.194638 0.148 Uiso 1 1 calc R . . . .
H8B_4 H 0.130806 -0.103051 0.110606 0.148 Uiso 1 1 calc R . . . .
C9_4 C 0.3373(6) -0.1902(4) 0.0902(3) 0.1060(13) Uani 1 1 d . U . . .
H9A_4 H 0.319599 -0.202077 0.044700 0.127 Uiso 1 1 calc R . . . .
H9B_4 H 0.323823 -0.235933 0.126836 0.127 Uiso 1 1 calc R . . . .
C10_4 C 0.4545(6) -0.2021(4) 0.0690(4) 0.1170(15) Uani 1 1 d . U . . .
H10A_4 H 0.502895 -0.264123 0.041645 0.140 Uiso 1 1 calc R . . . .
H10B_4 H 0.467514 -0.153863 0.035006 0.140 Uiso 1 1 calc R . . . .
C11_4 C 0.5965(6) -0.2080(5) 0.1169(5) 0.1313(16) Uani 1 1 d . U . . .
H11A_4 H 0.613679 -0.162264 0.081525 0.158 Uiso 1 1 calc R . . . .
H11B_4 H 0.644821 -0.271413 0.092129 0.158 Uiso 1 1 calc R . . . .
C12_4 C 0.6188(6) -0.1965(5) 0.1858(5) 0.1330(16) Uani 1 1 d . U . . .
H12A_4 H 0.597014 -0.239512 0.222373 0.160 Uiso 1 1 calc R . . . .
H12B_4 H 0.700119 -0.211933 0.174996 0.160 Uiso 1 1 calc R . . . .
C6_4 C 0.0583(5) 0.1399(5) 0.2567(4) 0.1291(17) Uani 1 1 d . U . . .
H6A_4 H -0.023917 0.159412 0.268686 0.155 Uiso 1 1 calc R . . . .
H6B_4 H 0.084148 0.172933 0.212639 0.155 Uiso 1 1 calc R . . . .
O1_4 O 0.5586(3) -0.1053(3) 0.2168(3) 0.1159(11) Uani 1 1 d . U . . .
K1_8 K 0.49601(13) 0.43911(13) 0.02198(9) 0.0675(5) Uani 0.5 1 d . . P B -1
O1_8 O 0.2705(5) 0.5356(4) 0.0467(4) 0.0553(15) Uani 0.5 1 d . U P B -1
O2_8 O 0.4042(4) 0.4262(4) -0.0908(3) 0.0686(14) Uani 0.5 1 d . U P B -1
O3_8 O 0.6303(9) 0.4108(6) -0.1398(6) 0.068(2) Uani 0.5 1 d . U P B -1
O4_8 O 0.7264(4) 0.3795(4) -0.0300(3) 0.0764(15) Uani 0.5 1 d . U P B -1
O5_8 O 0.5973(5) 0.4905(5) 0.1100(4) 0.0699(16) Uani 0.5 1 d . U P B -1
O6_8 O 0.3949(8) 0.5471(6) 0.1275(5) 0.064(2) Uani 0.5 1 d . U P B -1
C1_8 C 0.2271(6) 0.5429(6) -0.0140(5) 0.0632(19) Uani 0.5 1 d . U P B -1
H1A_8 H 0.239612 0.593493 -0.045117 0.076 Uiso 0.5 1 calc R . P B -1
H1B_8 H 0.145390 0.557580 0.005494 0.076 Uiso 0.5 1 calc R . P B -1
C2_8 C 0.2858(6) 0.4518(6) -0.0611(5) 0.067(2) Uani 0.5 1 d . U P B -1
H2A_8 H 0.270095 0.402464 -0.029810 0.080 Uiso 0.5 1 calc R . P B -1
H2B_8 H 0.255292 0.455879 -0.103781 0.080 Uiso 0.5 1 calc R . P B -1
C3_8 C 0.4373(12) 0.4723(11) -0.1541(9) 0.070(3) Uani 0.5 1 d . U P B -1
H3A_8 H 0.411391 0.539291 -0.138543 0.084 Uiso 0.5 1 calc R . P B -1
H3B_8 H 0.400376 0.467029 -0.191258 0.084 Uiso 0.5 1 calc R . P B -1
C4_8 C 0.582(3) 0.428(3) -0.198(2) 0.072(6) Uani 0.5 1 d . U P B -1
H4A_8 H 0.606187 0.369873 -0.229574 0.087 Uiso 0.5 1 calc R . P B -1
H4B_8 H 0.604483 0.473978 -0.230545 0.087 Uiso 0.5 1 calc R . P B -1
C5_8 C 0.7295(12) 0.4227(10) -0.1531(9) 0.072(4) Uani 0.5 1 d . U P B -1
H5A_8 H 0.726505 0.477239 -0.183339 0.086 Uiso 0.5 1 calc R . P B -1
H5B_8 H 0.790934 0.367282 -0.184484 0.086 Uiso 0.5 1 calc R . P B -1
C6_8 C 0.7579(10) 0.4365(10) -0.0858(7) 0.070(3) Uani 0.5 1 d . U P B -1
H6A_8 H 0.839653 0.420903 -0.099577 0.084 Uiso 0.5 1 calc R . P B -1
H6B_8 H 0.718349 0.502748 -0.065760 0.084 Uiso 0.5 1 calc R . P B -1
C7_8 C 0.7672(8) 0.3763(8) 0.0326(6) 0.091(3) Uani 0.5 1 d . U P B -1
H7A_8 H 0.849394 0.359168 0.013304 0.110 Uiso 0.5 1 calc R . P B -1
H7B_8 H 0.752794 0.326959 0.064666 0.110 Uiso 0.5 1 calc R . P B -1
C8_8 C 0.7128(8) 0.4686(8) 0.0812(6) 0.088(3) Uani 0.5 1 d . U P B -1
H8A_8 H 0.744608 0.463201 0.123363 0.105 Uiso 0.5 1 calc R . P B -1
H8B_8 H 0.727695 0.518492 0.050162 0.105 Uiso 0.5 1 calc R . P B -1
C9_8 C 0.5358(14) 0.5703(9) 0.1679(9) 0.073(4) Uani 0.5 1 d . U P B -1
H9A_8 H 0.565067 0.561037 0.211526 0.087 Uiso 0.5 1 calc R . P B -1
H9B_8 H 0.534998 0.629990 0.146499 0.087 Uiso 0.5 1 calc R . P B -1
C10_8 C 0.439(3) 0.564(3) 0.185(2) 0.072(6) Uani 0.5 1 d . U P B -1
H10A_8 H 0.383442 0.622544 0.214691 0.087 Uiso 0.5 1 calc R . P B -1
H10B_8 H 0.441010 0.513401 0.219344 0.087 Uiso 0.5 1 calc R . P B -1
C11_8 C 0.2612(11) 0.5985(10) 0.1643(8) 0.060(3) Uani 0.5 1 d . U P B -1
H11A_8 H 0.231298 0.558396 0.200003 0.072 Uiso 0.5 1 calc R . P B -1
H11B_8 H 0.242774 0.657813 0.192684 0.072 Uiso 0.5 1 calc R . P B -1
C12_8 C 0.2091(7) 0.6174(7) 0.1009(5) 0.061(2) Uani 0.5 1 d . U P B -1
H12A_8 H 0.128638 0.627406 0.120998 0.074 Uiso 0.5 1 calc R . P B -1
H12B_8 H 0.215783 0.673703 0.076330 0.074 Uiso 0.5 1 calc R . P B -1
O1_5 O 0.2403(10) -0.1147(9) 0.3413(6) 0.188(3) Uani 0.660(8) 1 d D U P C 1
C2_5 C 0.2725(13) -0.1296(13) 0.4127(9) 0.188(3) Uani 0.660(8) 1 d D U P C 1
H2A_5 H 0.323095 -0.195312 0.412304 0.225 Uiso 0.660(8) 1 calc R . P C 1
H2B_5 H 0.311911 -0.088819 0.417008 0.225 Uiso 0.660(8) 1 calc R . P C 1
C3_5 C 0.1721(13) -0.1076(13) 0.4740(9) 0.186(3) Uani 0.660(8) 1 d D U P C 1
H3A_5 H 0.144146 -0.041982 0.494305 0.223 Uiso 0.660(8) 1 calc R . P C 1
H3B_5 H 0.184902 -0.148679 0.515301 0.223 Uiso 0.660(8) 1 calc R . P C 1
C4_5 C 0.0871(13) -0.1228(13) 0.4423(9) 0.184(3) Uani 0.660(8) 1 d D U P C 1
H4A_5 H 0.079281 -0.182585 0.456614 0.221 Uiso 0.660(8) 1 calc R . P C 1
H4B_5 H 0.012555 -0.071354 0.461046 0.221 Uiso 0.660(8) 1 calc R . P C 1
C5_5 C 0.1344(14) -0.1242(14) 0.3620(10) 0.186(3) Uani 0.660(8) 1 d D U P C 1
H5A_5 H 0.081644 -0.072681 0.342671 0.223 Uiso 0.660(8) 1 calc R . P C 1
H5B_5 H 0.144272 -0.183631 0.337864 0.223 Uiso 0.660(8) 1 calc R . P C 1
O1_15 O 0.3310(16) -0.1435(15) 0.3553(12) 0.187(3) Uani 0.340(8) 1 d D U P C 2
C2_15 C 0.249(2) -0.084(2) 0.4267(15) 0.188(3) Uani 0.340(8) 1 d D U P C 2
H2A_15 H 0.275042 -0.105410 0.470967 0.225 Uiso 0.340(8) 1 calc R . P C 2
H2B_15 H 0.237450 -0.017985 0.421636 0.225 Uiso 0.340(8) 1 calc R . P C 2
C4_15 C 0.168(3) -0.166(2) 0.3703(19) 0.186(3) Uani 0.340(8) 1 d D U P C 2
H4A_15 H 0.149093 -0.219815 0.391095 0.224 Uiso 0.340(8) 1 calc R . P C 2
H4B_15 H 0.121803 -0.135383 0.337482 0.224 Uiso 0.340(8) 1 calc R . P C 2
C3_15 C 0.149(2) -0.098(2) 0.4343(18) 0.187(3) Uani 0.340(8) 1 d D U P C 2
H3A_15 H 0.089119 -0.037228 0.432562 0.225 Uiso 0.340(8) 1 calc R . P C 2
H3B_15 H 0.124688 -0.122161 0.483894 0.225 Uiso 0.340(8) 1 calc R . P C 2
C5_15 C 0.282(2) -0.196(2) 0.3296(16) 0.187(3) Uani 0.340(8) 1 d D U P C 2
H5A_15 H 0.291427 -0.188565 0.275020 0.224 Uiso 0.340(8) 1 calc R . P C 2
H5B_15 H 0.320412 -0.262677 0.335813 0.224 Uiso 0.340(8) 1 calc R . P C 2
C1_6 C 0.7522(7) 0.0912(6) 0.2005(5) 0.057(2) Uani 0.559(12) 1 d D U P A 1
C2_6 C 0.8084(8) 0.0254(6) 0.1371(6) 0.062(2) Uani 0.559(12) 1 d D U P A 1
C3_6 C 0.8731(7) -0.0689(5) 0.1424(6) 0.064(2) Uani 0.559(12) 1 d D U P A 1
H3_6 H 0.910799 -0.110954 0.098166 0.077 Uiso 0.559(12) 1 calc R . P A 1
C4_6 C 0.8817(8) -0.1001(6) 0.2117(6) 0.063(2) Uani 0.559(12) 1 d D U P A 1
C5_6 C 0.8328(7) -0.0347(6) 0.2745(6) 0.066(2) Uani 0.559(12) 1 d D U P A 1
H5_6 H 0.842840 -0.054385 0.321776 0.079 Uiso 0.559(12) 1 calc R . P A 1
C6_6 C 0.7699(7) 0.0580(6) 0.2693(6) 0.057(2) Uani 0.559(12) 1 d D U P A 1
C7_6 C 0.8128(14) 0.0513(11) 0.0577(7) 0.078(4) Uani 0.559(12) 1 d D U P A 1
H7A_6 H 0.888225 0.048640 0.029571 0.117 Uiso 0.559(12) 1 calc GR . P A 1
H7B_6 H 0.757805 0.114625 0.059224 0.117 Uiso 0.559(12) 1 calc GR . P A 1
H7C_6 H 0.795347 0.007432 0.032379 0.117 Uiso 0.559(12) 1 calc GR . P A 1
C8_6 C 0.9452(8) -0.2025(6) 0.2203(7) 0.084(3) Uani 0.559(12) 1 d D U P A 1
H8A_6 H 0.959158 -0.240161 0.174639 0.126 Uiso 0.559(12) 1 calc GR . P A 1
H8B_6 H 0.900319 -0.222700 0.264555 0.126 Uiso 0.559(12) 1 calc GR . P A 1
H8C_6 H 1.016986 -0.210349 0.227065 0.126 Uiso 0.559(12) 1 calc GR . P A 1
C9_6 C 0.7167(9) 0.1235(8) 0.3418(6) 0.075(3) Uani 0.559(12) 1 d D U P A 1
H9A_6 H 0.754043 0.167481 0.337694 0.113 Uiso 0.559(12) 1 calc GR . P A 1
H9B_6 H 0.725408 0.086874 0.385419 0.113 Uiso 0.559(12) 1 calc GR . P A 1
H9C_6 H 0.636723 0.158090 0.348777 0.113 Uiso 0.559(12) 1 calc GR . P A 1
C1_16 C 0.7618(10) 0.0701(8) 0.1791(7) 0.055(3) Uani 0.441(12) 1 d . U P A 2
C2_16 C 0.8206(10) 0.0128(7) 0.1102(8) 0.060(3) Uani 0.441(12) 1 d . U P A 2
C3_16 C 0.8909(9) -0.0811(7) 0.1096(7) 0.066(3) Uani 0.441(12) 1 d . U P A 2
H3_16 H 0.928360 -0.118744 0.062997 0.079 Uiso 0.441(12) 1 calc R . P A 2
C4_16 C 0.9063(10) -0.1194(7) 0.1760(8) 0.073(3) Uani 0.441(12) 1 d . U P A 2
C5_16 C 0.8548(10) -0.0645(8) 0.2434(8) 0.063(3) Uani 0.441(12) 1 d . U P A 2
H5_16 H 0.867513 -0.089798 0.288758 0.076 Uiso 0.441(12) 1 calc R . P A 2
C6_16 C 0.7835(9) 0.0288(8) 0.2450(7) 0.065(3) Uani 0.441(12) 1 d . U P A 2
C7_16 C 0.8133(17) 0.0473(13) 0.0355(8) 0.072(4) Uani 0.441(12) 1 d . U P A 2
H7A_16 H 0.883508 0.012237 -0.004201 0.108 Uiso 0.441(12) 1 calc GR . P A 2
H7B_16 H 0.800780 0.113680 0.036260 0.108 Uiso 0.441(12) 1 calc GR . P A 2
H7C_16 H 0.750715 0.038774 0.025168 0.108 Uiso 0.441(12) 1 calc GR . P A 2
C8_16 C 0.9815(11) -0.2217(7) 0.1757(9) 0.085(4) Uani 0.441(12) 1 d . U P A 2
H8A_16 H 1.047971 -0.238823 0.130518 0.128 Uiso 0.441(12) 1 calc GR . P A 2
H8B_16 H 0.939876 -0.261084 0.175016 0.128 Uiso 0.441(12) 1 calc GR . P A 2
H8C_16 H 1.005018 -0.230598 0.221287 0.128 Uiso 0.441(12) 1 calc GR . P A 2
C9_16 C 0.7329(11) 0.0877(10) 0.3208(7) 0.069(3) Uani 0.441(12) 1 d . U P A 2
H9A_16 H 0.771652 0.129937 0.319843 0.104 Uiso 0.441(12) 1 calc GR . P A 2
H9B_16 H 0.741730 0.046654 0.361949 0.104 Uiso 0.441(12) 1 calc GR . P A 2
H9C_16 H 0.652919 0.124221 0.329110 0.104 Uiso 0.441(12) 1 calc GR . P A 2
C1_7 C 0.6763(8) 0.2816(7) 0.2327(6) 0.059(3) Uani 0.559(12) 1 d . U P A 1
C2_7 C 0.5893(8) 0.3444(7) 0.2919(5) 0.057(3) Uani 0.559(12) 1 d . U P A 1
C3_7 C 0.6034(9) 0.4210(7) 0.3186(6) 0.073(3) Uani 0.559(12) 1 d . U P A 1
H3_7 H 0.542698 0.465248 0.356322 0.088 Uiso 0.559(12) 1 calc R . P A 1
C4_7 C 0.7030(10) 0.4327(8) 0.2911(6) 0.076(3) Uani 0.559(12) 1 d . U P A 1
C5_7 C 0.7911(11) 0.3687(8) 0.2359(8) 0.086(3) Uani 0.559(12) 1 d . U P A 1
H5_7 H 0.860610 0.376556 0.217465 0.103 Uiso 0.559(12) 1 calc R . P A 1
C6_7 C 0.7801(9) 0.2939(8) 0.2072(7) 0.087(4) Uani 0.559(12) 1 d . U P A 1
C7_7 C 0.4816(12) 0.3333(11) 0.3284(11) 0.075(4) Uani 0.559(12) 1 d . U P A 1
H7A_7 H 0.457956 0.348766 0.383227 0.112 Uiso 0.559(12) 1 calc GR . P A 1
H7B_7 H 0.491249 0.268682 0.318886 0.112 Uiso 0.559(12) 1 calc GR . P A 1
H7C_7 H 0.424299 0.375237 0.307436 0.112 Uiso 0.559(12) 1 calc GR . P A 1
C8_7 C 0.7177(12) 0.5145(9) 0.3223(8) 0.100(4) Uani 0.559(12) 1 d . U P A 1
H8A_7 H 0.788543 0.491994 0.334166 0.151 Uiso 0.559(12) 1 calc GR . P A 1
H8B_7 H 0.655122 0.543819 0.368501 0.151 Uiso 0.559(12) 1 calc GR . P A 1
H8C_7 H 0.719032 0.560209 0.284314 0.151 Uiso 0.559(12) 1 calc GR . P A 1
C9_7 C 0.8798(11) 0.2244(10) 0.1444(9) 0.123(5) Uani 0.559(12) 1 d . U P A 1
H9A_7 H 0.941506 0.246570 0.128829 0.184 Uiso 0.559(12) 1 calc GR . P A 1
H9B_7 H 0.855676 0.219701 0.100643 0.184 Uiso 0.559(12) 1 calc GR . P A 1
H9C_7 H 0.905463 0.162914 0.163949 0.184 Uiso 0.559(12) 1 calc GR . P A 1
C1_17 C 0.6907(10) 0.2583(9) 0.2150(7) 0.056(3) Uani 0.441(12) 1 d . U P A 2
C2_17 C 0.6166(12) 0.3177(10) 0.2776(8) 0.059(3) Uani 0.441(12) 1 d . U P A 2
C3_17 C 0.6353(10) 0.3914(9) 0.3072(7) 0.060(3) Uani 0.441(12) 1 d . U P A 2
H3_17 H 0.579208 0.431816 0.349203 0.072 Uiso 0.441(12) 1 calc R . P A 2
C4_17 C 0.7392(12) 0.4045(10) 0.2733(8) 0.059(3) Uani 0.441(12) 1 d . U P A 2
C5_17 C 0.8105(12) 0.3481(10) 0.2082(8) 0.079(4) Uani 0.441(12) 1 d . U P A 2
H5_17 H 0.877451 0.356910 0.181135 0.095 Uiso 0.441(12) 1 calc R . P A 2
C6_17 C 0.7870(10) 0.2796(9) 0.1815(8) 0.063(3) Uani 0.441(12) 1 d . U P A 2
C7_17 C 0.5019(17) 0.3110(15) 0.3269(15) 0.081(6) Uani 0.441(12) 1 d . U P A 2
H7A_17 H 0.501763 0.302188 0.379496 0.121 Uiso 0.441(12) 1 calc GR . P A 2
H7B_17 H 0.493579 0.258054 0.306418 0.121 Uiso 0.441(12) 1 calc GR . P A 2
H7C_17 H 0.439424 0.368697 0.325367 0.121 Uiso 0.441(12) 1 calc GR . P A 2
C8_17 C 0.7605(14) 0.4824(12) 0.3040(9) 0.091(4) Uani 0.441(12) 1 d . U P A 2
H8A_17 H 0.839070 0.460033 0.302716 0.137 Uiso 0.441(12) 1 calc GR . P A 2
H8B_17 H 0.711341 0.502165 0.356390 0.137 Uiso 0.441(12) 1 calc GR . P A 2
H8C_17 H 0.744775 0.535341 0.272702 0.137 Uiso 0.441(12) 1 calc GR . P A 2
C9_17 C 0.8659(11) 0.2281(10) 0.1089(8) 0.082(3) Uani 0.441(12) 1 d . U P A 2
H9A_17 H 0.924387 0.253429 0.089457 0.124 Uiso 0.441(12) 1 calc GR . P A 2
H9B_17 H 0.825344 0.234423 0.072245 0.124 Uiso 0.441(12) 1 calc GR . P A 2
H9C_17 H 0.900605 0.161997 0.116863 0.124 Uiso 0.441(12) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1A C20_3 1.592(16) . ?
B1A C1_6 1.579(16) . ?
B1A C1_7 1.612(16) . ?
B1B C20_3 1.43(2) . ?
B1B C1_16 1.63(2) . ?
B1B C1_17 1.58(2) . ?
C1_1 C2_1 1.372(7) . ?
C1_1 C6_1 1.386(7) . ?
C1_1 N1_3 1.443(6) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.453(8) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.371(9) . ?
C4_1 C5_1 1.346(9) . ?
C4_1 C7_1 1.527(8) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.393(7) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_2 C2_2 1.380(7) . ?
C1_2 C6_2 1.396(6) . ?
C1_2 N1_3 1.405(6) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.369(7) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.372(6) . ?
C4_2 C5_2 1.370(8) . ?
C4_2 C7_2 1.516(8) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.385(8) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
N1_3 C1_3 1.437(5) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.413(5) . ?
C2_3 C1_3 1.368(6) . ?
C3_3 C4_3 1.423(5) . ?
C3_3 C7_3 1.429(5) . ?
C4_3 C5_3 1.429(5) . ?
C4_3 C10_3 1.432(5) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.368(5) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C1_3 1.410(6) . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.336(6) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.433(5) . ?
C9_3 C10_3 1.419(5) . ?
C9_3 C11_3 1.430(5) . ?
C10_3 C14_3 1.474(5) . ?
C11_3 H11_3 0.9500 . ?
C11_3 C12_3 1.383(6) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C13_3 1.408(5) . ?
C13_3 C14_3 1.437(5) . ?
C13_3 C15_3 1.430(5) . ?
C14_3 C18_3 1.415(5) . ?
C15_3 H15_3 0.9500 . ?
C15_3 C16_3 1.361(6) . ?
C15_3 K1_4 3.461(4) . ?
C16_3 H16_3 1.0000 . ?
C16_3 C17_3 1.434(6) . ?
C16_3 K1_4 3.082(4) . ?
C17_3 C18_3 1.443(5) . ?
C17_3 C19_3 1.393(5) . ?
C18_3 C22_3 1.438(5) . ?
C19_3 H19_3 0.9500 . ?
C19_3 C20_3 1.424(6) . ?
C20_3 C21_3 1.443(5) . ?
C21_3 H21_3 0.9500 . ?
C21_3 C22_3 1.356(5) . ?
C21_3 K1_8 3.326(4) . ?
C22_3 H22_3 0.9500 . ?
C22_3 K1_8 3.249(4) . ?
K1_4 O2_4 2.807(4) . ?
K1_4 O3_4 2.739(4) . ?
K1_4 O4_4 2.782(4) . ?
K1_4 O5_4 2.780(4) . ?
K1_4 O6_4 2.858(4) . ?
K1_4 C6_4 3.515(7) . ?
K1_4 O1_4 2.781(4) . ?
K1_4 O1_5 2.762(9) . ?
K1_4 O1_15 2.98(2) . ?
K1_4 C5_15 3.39(3) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.476(10) . ?
C1_4 O1_4 1.441(8) . ?
O2_4 C2_4 1.398(7) . ?
O2_4 C3_4 1.435(8) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
O3_4 C4_4 1.400(7) . ?
O3_4 C5_4 1.419(7) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.481(9) . ?
O4_4 C7_4 1.453(7) . ?
O4_4 C6_4 1.348(8) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O5_4 C8_4 1.376(7) . ?
O5_4 C9_4 1.445(6) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C5_4 C6_4 1.484(10) . ?
O6_4 C10_4 1.377(7) . ?
O6_4 C11_4 1.436(8) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C7_4 C8_4 1.454(9) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C9_4 C10_4 1.452(9) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C11_4 C12_4 1.436(10) . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C12_4 O1_4 1.385(8) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
K1_8 O1_8 2.744(6) . ?
K1_8 O2_8 2.794(6) . ?
K1_8 O3_8 2.949(11) . ?
K1_8 O4_8 2.753(5) . ?
K1_8 O5_8 2.743(7) . ?
K1_8 O6_8 2.335(8) . ?
K1_8 C6_8 3.484(11) . ?
K1_8 C7_8 3.493(9) . ?
K1_8 C10_8 3.39(4) . ?
O1_8 C1_8 1.406(10) . ?
O1_8 C12_8 1.458(9) . ?
O2_8 C2_8 1.424(9) . ?
O2_8 C3_8 1.393(16) . ?
O3_8 C4_8 1.39(5) . ?
O3_8 C5_8 1.371(19) . ?
O4_8 C6_8 1.405(13) . ?
O4_8 C7_8 1.424(10) . ?
O5_8 C8_8 1.397(11) . ?
O5_8 C9_8 1.475(12) . ?
O6_8 C10_8 1.45(5) . ?
O6_8 C11_8 1.606(15) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C1_8 C2_8 1.495(11) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C3_8 C4_8 1.74(4) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
C5_8 C6_8 1.46(2) . ?
C6_8 H6A_8 0.9900 . ?
C6_8 H6B_8 0.9900 . ?
C7_8 H7A_8 0.9900 . ?
C7_8 H7B_8 0.9900 . ?
C7_8 C8_8 1.526(15) . ?
C8_8 H8A_8 0.9900 . ?
C8_8 H8B_8 0.9900 . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9B_8 0.9900 . ?
C9_8 C10_8 1.29(5) . ?
C10_8 H10A_8 0.9900 . ?
C10_8 H10B_8 0.9900 . ?
C11_8 H11A_8 0.9900 . ?
C11_8 H11B_8 0.9900 . ?
C11_8 C12_8 1.514(17) . ?
C12_8 H12A_8 0.9900 . ?
C12_8 H12B_8 0.9900 . ?
O1_5 C2_5 1.501(17) . ?
O1_5 C5_5 1.430(16) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C2_5 C3_5 1.414(17) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C3_5 C4_5 1.54(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C4_5 C5_5 1.43(2) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
O1_15 C2_15 1.51(2) . ?
O1_15 C5_15 1.40(2) . ?
C2_15 H2A_15 0.9900 . ?
C2_15 H2B_15 0.9900 . ?
C2_15 C3_15 1.40(2) . ?
C4_15 H4A_15 0.9900 . ?
C4_15 H4B_15 0.9900 . ?
C4_15 C3_15 1.53(3) . ?
C4_15 C5_15 1.39(3) . ?
C3_15 H3A_15 0.9900 . ?
C3_15 H3B_15 0.9900 . ?
C5_15 H5A_15 0.9900 . ?
C5_15 H5B_15 0.9900 . ?
C1_6 C2_6 1.408(11) . ?
C1_6 C6_6 1.412(10) . ?
C2_6 C3_6 1.413(9) . ?
C2_6 C7_6 1.501(12) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.378(11) . ?
C4_6 C5_6 1.398(11) . ?
C4_6 C8_6 1.524(10) . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.387(10) . ?
C6_6 C9_6 1.531(11) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C1_16 C2_16 1.417(12) . ?
C1_16 C6_16 1.416(11) . ?
C2_16 C3_16 1.408(11) . ?
C2_16 C7_16 1.483(13) . ?
C3_16 H3_16 0.9500 . ?
C3_16 C4_16 1.385(12) . ?
C4_16 C5_16 1.377(13) . ?
C4_16 C8_16 1.528(12) . ?
C5_16 H5_16 0.9500 . ?
C5_16 C6_16 1.401(12) . ?
C6_16 C9_16 1.531(12) . ?
C7_16 H7A_16 0.9800 . ?
C7_16 H7B_16 0.9800 . ?
C7_16 H7C_16 0.9800 . ?
C8_16 H8A_16 0.9800 . ?
C8_16 H8B_16 0.9800 . ?
C8_16 H8C_16 0.9800 . ?
C9_16 H9A_16 0.9800 . ?
C9_16 H9B_16 0.9800 . ?
C9_16 H9C_16 0.9800 . ?
C1_7 C2_7 1.408(11) . ?
C1_7 C6_7 1.423(12) . ?
C2_7 C3_7 1.409(11) . ?
C2_7 C7_7 1.480(14) . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.366(12) . ?
C4_7 C5_7 1.382(13) . ?
C4_7 C8_7 1.524(12) . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.377(13) . ?
C6_7 C9_7 1.549(13) . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C1_17 C2_17 1.375(18) . ?
C1_17 C6_17 1.418(16) . ?
C2_17 C3_17 1.428(17) . ?
C2_17 C7_17 1.58(2) . ?
C3_17 H3_17 0.9500 . ?
C3_17 C4_17 1.443(16) . ?
C4_17 C5_17 1.380(19) . ?
C4_17 C8_17 1.517(19) . ?
C5_17 H5_17 0.9500 . ?
C5_17 C6_17 1.37(2) . ?
C6_17 C9_17 1.472(18) . ?
C7_17 H7A_17 0.9800 . ?
C7_17 H7B_17 0.9800 . ?
C7_17 H7C_17 0.9800 . ?
C8_17 H8A_17 0.9800 . ?
C8_17 H8B_17 0.9800 . ?
C8_17 H8C_17 0.9800 . ?
C9_17 H9A_17 0.9800 . ?
C9_17 H9B_17 0.9800 . ?
C9_17 H9C_17 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20_3 B1A C1_7 122.8(10) . . ?
C1_6 B1A C20_3 116.9(10) . . ?
C1_6 B1A C1_7 120.3(11) . . ?
C20_3 B1B C1_16 126.2(14) . . ?
C20_3 B1B C1_17 115.5(13) . . ?
C1_17 B1B C1_16 118.3(14) . . ?
C2_1 C1_1 C6_1 118.1(5) . . ?
C2_1 C1_1 N1_3 122.6(5) . . ?
C6_1 C1_1 N1_3 119.2(4) . . ?
C1_1 C2_1 H2_1 120.5 . . ?
C1_1 C2_1 C3_1 118.9(6) . . ?
C3_1 C2_1 H2_1 120.5 . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C4_1 C3_1 C2_1 120.9(5) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 C7_1 119.2(7) . . ?
C5_1 C4_1 C3_1 119.0(6) . . ?
C5_1 C4_1 C7_1 121.9(7) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C4_1 C5_1 C6_1 121.1(6) . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C1_1 C6_1 C5_1 121.9(5) . . ?
C1_1 C6_1 H6_1 119.0 . . ?
C5_1 C6_1 H6_1 119.0 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_2 C1_2 C6_2 116.5(5) . . ?
C2_2 C1_2 N1_3 122.9(4) . . ?
C6_2 C1_2 N1_3 120.6(4) . . ?
C1_2 C2_2 H2_2 119.0 . . ?
C3_2 C2_2 C1_2 122.1(4) . . ?
C3_2 C2_2 H2_2 119.0 . . ?
C2_2 C3_2 H3_2 119.0 . . ?
C2_2 C3_2 C4_2 122.1(5) . . ?
C4_2 C3_2 H3_2 119.0 . . ?
C3_2 C4_2 C7_2 120.6(5) . . ?
C5_2 C4_2 C3_2 116.3(5) . . ?
C5_2 C4_2 C7_2 123.1(5) . . ?
C4_2 C5_2 H5_2 118.5 . . ?
C4_2 C5_2 C6_2 122.9(4) . . ?
C6_2 C5_2 H5_2 118.5 . . ?
C1_2 C6_2 H6_2 119.9 . . ?
C5_2 C6_2 C1_2 120.1(5) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C1_2 N1_3 C1_1 120.7(3) . . ?
C1_2 N1_3 C1_3 119.9(3) . . ?
C1_3 N1_3 C1_1 116.0(4) . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C1_3 C2_3 H2_3 119.2 . . ?
C1_3 C2_3 C3_3 121.6(4) . . ?
C2_3 C3_3 C4_3 120.4(4) . . ?
C2_3 C3_3 C7_3 121.3(3) . . ?
C4_3 C3_3 C7_3 118.2(3) . . ?
C3_3 C4_3 C5_3 116.1(3) . . ?
C3_3 C4_3 C10_3 120.5(3) . . ?
C5_3 C4_3 C10_3 123.3(3) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 C4_3 122.0(3) . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C5_3 C6_3 C1_3 121.0(4) . . ?
C1_3 C6_3 H6_3 119.5 . . ?
C3_3 C7_3 H7_3 119.6 . . ?
C8_3 C7_3 C3_3 120.8(4) . . ?
C8_3 C7_3 H7_3 119.6 . . ?
C7_3 C8_3 H8_3 118.8 . . ?
C7_3 C8_3 C9_3 122.5(4) . . ?
C9_3 C8_3 H8_3 118.8 . . ?
C10_3 C9_3 C8_3 118.3(3) . . ?
C10_3 C9_3 C11_3 120.2(3) . . ?
C11_3 C9_3 C8_3 121.4(3) . . ?
C4_3 C10_3 C14_3 124.6(3) . . ?
C9_3 C10_3 C4_3 118.2(3) . . ?
C9_3 C10_3 C14_3 116.9(3) . . ?
C9_3 C11_3 H11_3 120.4 . . ?
C12_3 C11_3 C9_3 119.2(4) . . ?
C12_3 C11_3 H11_3 120.4 . . ?
C11_3 C12_3 H12_3 119.8 . . ?
C11_3 C12_3 C13_3 120.4(4) . . ?
C13_3 C12_3 H12_3 119.8 . . ?
C12_3 C13_3 C14_3 119.6(3) . . ?
C12_3 C13_3 C15_3 121.9(3) . . ?
C15_3 C13_3 C14_3 118.1(3) . . ?
C13_3 C14_3 C10_3 116.7(3) . . ?
C18_3 C14_3 C10_3 124.5(3) . . ?
C18_3 C14_3 C13_3 118.8(3) . . ?
C13_3 C15_3 H15_3 119.2 . . ?
C13_3 C15_3 K1_4 118.0(2) . . ?
C16_3 C15_3 C13_3 121.6(4) . . ?
C16_3 C15_3 H15_3 119.2 . . ?
C16_3 C15_3 K1_4 62.6(2) . . ?
K1_4 C15_3 H15_3 89.4 . . ?
C15_3 C16_3 H16_3 110.7 . . ?
C15_3 C16_3 C17_3 121.5(3) . . ?
C15_3 C16_3 K1_4 94.3(3) . . ?
C17_3 C16_3 H16_3 110.7 . . ?
C17_3 C16_3 K1_4 107.6(3) . . ?
K1_4 C16_3 H16_3 110.7 . . ?
C16_3 C17_3 C18_3 117.3(3) . . ?
C19_3 C17_3 C16_3 122.0(3) . . ?
C19_3 C17_3 C18_3 120.7(3) . . ?
C14_3 C18_3 C17_3 120.7(3) . . ?
C14_3 C18_3 C22_3 124.0(3) . . ?
C22_3 C18_3 C17_3 115.1(3) . . ?
C17_3 C19_3 H19_3 117.8 . . ?
C17_3 C19_3 C20_3 124.3(3) . . ?
C20_3 C19_3 H19_3 117.8 . . ?
B1B C20_3 C21_3 127.9(8) . . ?
C19_3 C20_3 B1A 129.9(6) . . ?
C19_3 C20_3 B1B 119.2(8) . . ?
C19_3 C20_3 C21_3 112.7(3) . . ?
C21_3 C20_3 B1A 117.2(6) . . ?
C20_3 C21_3 H21_3 117.8 . . ?
C20_3 C21_3 K1_8 129.8(3) . . ?
C22_3 C21_3 C20_3 124.4(4) . . ?
C22_3 C21_3 H21_3 117.8 . . ?
C22_3 C21_3 K1_8 74.9(2) . . ?
K1_8 C21_3 H21_3 65.9 . . ?
C18_3 C22_3 H22_3 119.0 . . ?
C18_3 C22_3 K1_8 124.5(2) . . ?
C21_3 C22_3 C18_3 121.9(3) . . ?
C21_3 C22_3 H22_3 119.0 . . ?
C21_3 C22_3 K1_8 81.3(2) . . ?
K1_8 C22_3 H22_3 64.7 . . ?
C2_3 C1_3 N1_3 122.1(4) . . ?
C2_3 C1_3 C6_3 118.5(3) . . ?
C6_3 C1_3 N1_3 119.4(4) . . ?
C15_3 K1_4 C6_4 73.62(14) . . ?
C16_3 K1_4 C15_3 23.09(10) . . ?
C16_3 K1_4 C6_4 91.26(15) . . ?
C16_3 K1_4 C5_15 160.7(5) . . ?
O2_4 K1_4 C15_3 115.08(11) . . ?
O2_4 K1_4 C16_3 96.99(11) . . ?
O2_4 K1_4 O6_4 118.41(14) . . ?
O2_4 K1_4 C6_4 103.38(15) . . ?
O2_4 K1_4 O1_15 70.8(4) . . ?
O2_4 K1_4 C5_15 95.1(4) . . ?
O3_4 K1_4 C15_3 87.25(11) . . ?
O3_4 K1_4 C16_3 90.46(11) . . ?
O3_4 K1_4 O2_4 61.51(13) . . ?
O3_4 K1_4 O4_4 61.68(13) . . ?
O3_4 K1_4 O5_4 120.74(13) . . ?
O3_4 K1_4 O6_4 176.83(12) . . ?
O3_4 K1_4 C6_4 42.31(15) . . ?
O3_4 K1_4 O1_4 120.18(14) . . ?
O3_4 K1_4 O1_5 90.0(3) . . ?
O3_4 K1_4 O1_15 97.6(4) . . ?
O3_4 K1_4 C5_15 108.5(5) . . ?
O4_4 K1_4 C15_3 78.50(12) . . ?
O4_4 K1_4 C16_3 100.14(13) . . ?
O4_4 K1_4 O2_4 120.34(13) . . ?
O4_4 K1_4 O6_4 119.35(14) . . ?
O4_4 K1_4 C6_4 20.84(14) . . ?
O4_4 K1_4 O1_15 100.4(4) . . ?
O4_4 K1_4 C5_15 86.5(5) . . ?
O5_4 K1_4 C15_3 67.23(11) . . ?
O5_4 K1_4 C16_3 84.81(12) . . ?
O5_4 K1_4 O2_4 177.19(12) . . ?
O5_4 K1_4 O4_4 61.26(12) . . ?
O5_4 K1_4 O6_4 59.46(12) . . ?
O5_4 K1_4 C6_4 78.69(15) . . ?
O5_4 K1_4 O1_4 117.64(14) . . ?
O5_4 K1_4 O1_15 106.9(4) . . ?
O5_4 K1_4 C5_15 82.6(4) . . ?
O6_4 K1_4 C15_3 90.04(10) . . ?
O6_4 K1_4 C16_3 86.41(10) . . ?
O6_4 K1_4 C6_4 138.13(15) . . ?
O6_4 K1_4 O1_15 85.2(4) . . ?
O6_4 K1_4 C5_15 74.6(5) . . ?
O1_4 K1_4 C15_3 104.02(11) . . ?
O1_4 K1_4 C16_3 82.65(11) . . ?
O1_4 K1_4 O2_4 60.61(14) . . ?
O1_4 K1_4 O4_4 176.76(13) . . ?
O1_4 K1_4 O6_4 58.96(14) . . ?
O1_4 K1_4 C6_4 161.71(16) . . ?
O1_4 K1_4 O1_15 76.9(4) . . ?
O1_4 K1_4 C5_15 90.3(5) . . ?
O1_5 K1_4 C15_3 152.5(3) . . ?
O1_5 K1_4 C16_3 175.5(3) . . ?
O1_5 K1_4 O2_4 87.2(3) . . ?
O1_5 K1_4 O4_4 76.1(3) . . ?
O1_5 K1_4 O5_4 91.1(3) . . ?
O1_5 K1_4 O6_4 93.2(3) . . ?
O1_5 K1_4 C6_4 86.0(3) . . ?
O1_5 K1_4 O1_4 101.0(3) . . ?
O1_15 K1_4 C15_3 173.8(4) . . ?
O1_15 K1_4 C16_3 159.4(4) . . ?
O1_15 K1_4 C6_4 107.4(4) . . ?
O1_15 K1_4 C5_15 24.4(5) . . ?
C5_15 K1_4 C15_3 149.8(4) . . ?
C5_15 K1_4 C6_4 100.5(5) . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
C2_4 C1_4 H1A_4 109.6 . . ?
C2_4 C1_4 H1B_4 109.6 . . ?
O1_4 C1_4 H1A_4 109.6 . . ?
O1_4 C1_4 H1B_4 109.6 . . ?
O1_4 C1_4 C2_4 110.4(6) . . ?
C2_4 O2_4 K1_4 115.4(4) . . ?
C2_4 O2_4 C3_4 111.6(5) . . ?
C3_4 O2_4 K1_4 108.7(3) . . ?
C1_4 C2_4 H2A_4 109.6 . . ?
C1_4 C2_4 H2B_4 109.6 . . ?
O2_4 C2_4 C1_4 110.1(6) . . ?
O2_4 C2_4 H2A_4 109.6 . . ?
O2_4 C2_4 H2B_4 109.6 . . ?
H2A_4 C2_4 H2B_4 108.2 . . ?
C4_4 O3_4 K1_4 116.5(4) . . ?
C4_4 O3_4 C5_4 113.4(5) . . ?
C5_4 O3_4 K1_4 116.8(4) . . ?
K1_4 C3_4 H3A_4 85.6 . . ?
K1_4 C3_4 H3B_4 158.2 . . ?
O2_4 C3_4 K1_4 48.7(3) . . ?
O2_4 C3_4 H3A_4 109.7 . . ?
O2_4 C3_4 H3B_4 109.7 . . ?
O2_4 C3_4 C4_4 109.9(5) . . ?
H3A_4 C3_4 H3B_4 108.2 . . ?
C4_4 C3_4 K1_4 79.9(4) . . ?
C4_4 C3_4 H3A_4 109.7 . . ?
C4_4 C3_4 H3B_4 109.7 . . ?
C7_4 O4_4 K1_4 114.1(3) . . ?
C6_4 O4_4 K1_4 111.9(4) . . ?
C6_4 O4_4 C7_4 116.1(5) . . ?
O3_4 C4_4 C3_4 108.1(5) . . ?
O3_4 C4_4 H4A_4 110.1 . . ?
O3_4 C4_4 H4B_4 110.1 . . ?
C3_4 C4_4 H4A_4 110.1 . . ?
C3_4 C4_4 H4B_4 110.1 . . ?
H4A_4 C4_4 H4B_4 108.4 . . ?
C8_4 O5_4 K1_4 112.7(4) . . ?
C8_4 O5_4 C9_4 114.4(5) . . ?
C9_4 O5_4 K1_4 115.9(3) . . ?
O3_4 C5_4 H5A_4 109.8 . . ?
O3_4 C5_4 H5B_4 109.8 . . ?
O3_4 C5_4 C6_4 109.5(5) . . ?
H5A_4 C5_4 H5B_4 108.2 . . ?
C6_4 C5_4 H5A_4 109.8 . . ?
C6_4 C5_4 H5B_4 109.8 . . ?
C10_4 O6_4 K1_4 112.8(3) . . ?
C10_4 O6_4 C11_4 111.5(5) . . ?
C11_4 O6_4 K1_4 112.1(4) . . ?
O4_4 C7_4 H7A_4 109.5 . . ?
O4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 108.1 . . ?
C8_4 C7_4 O4_4 110.6(6) . . ?
C8_4 C7_4 H7A_4 109.5 . . ?
C8_4 C7_4 H7B_4 109.5 . . ?
O5_4 C8_4 C7_4 111.6(6) . . ?
O5_4 C8_4 H8A_4 109.3 . . ?
O5_4 C8_4 H8B_4 109.3 . . ?
C7_4 C8_4 H8A_4 109.3 . . ?
C7_4 C8_4 H8B_4 109.3 . . ?
H8A_4 C8_4 H8B_4 108.0 . . ?
O5_4 C9_4 H9A_4 109.5 . . ?
O5_4 C9_4 H9B_4 109.5 . . ?
O5_4 C9_4 C10_4 110.7(5) . . ?
H9A_4 C9_4 H9B_4 108.1 . . ?
C10_4 C9_4 H9A_4 109.5 . . ?
C10_4 C9_4 H9B_4 109.5 . . ?
O6_4 C10_4 C9_4 108.7(5) . . ?
O6_4 C10_4 H10A_4 109.9 . . ?
O6_4 C10_4 H10B_4 109.9 . . ?
C9_4 C10_4 H10A_4 109.9 . . ?
C9_4 C10_4 H10B_4 109.9 . . ?
H10A_4 C10_4 H10B_4 108.3 . . ?
O6_4 C11_4 H11A_4 109.8 . . ?
O6_4 C11_4 H11B_4 109.8 . . ?
O6_4 C11_4 C12_4 109.6(6) . . ?
H11A_4 C11_4 H11B_4 108.2 . . ?
C12_4 C11_4 H11A_4 109.8 . . ?
C12_4 C11_4 H11B_4 109.8 . . ?
C11_4 C12_4 H12A_4 109.7 . . ?
C11_4 C12_4 H12B_4 109.7 . . ?
H12A_4 C12_4 H12B_4 108.2 . . ?
O1_4 C12_4 C11_4 109.7(6) . . ?
O1_4 C12_4 H12A_4 109.7 . . ?
O1_4 C12_4 H12B_4 109.7 . . ?
K1_4 C6_4 H6A_4 154.3 . . ?
K1_4 C6_4 H6B_4 90.9 . . ?
O4_4 C6_4 K1_4 47.2(3) . . ?
O4_4 C6_4 C5_4 115.4(7) . . ?
O4_4 C6_4 H6A_4 108.4 . . ?
O4_4 C6_4 H6B_4 108.4 . . ?
C5_4 C6_4 K1_4 81.5(4) . . ?
C5_4 C6_4 H6A_4 108.4 . . ?
C5_4 C6_4 H6B_4 108.4 . . ?
H6A_4 C6_4 H6B_4 107.5 . . ?
C1_4 O1_4 K1_4 114.3(4) . . ?
C12_4 O1_4 K1_4 117.9(4) . . ?
C12_4 O1_4 C1_4 112.9(5) . . ?
C21_3 K1_8 C6_8 116.8(2) . . ?
C21_3 K1_8 C7_8 79.34(19) . . ?
C21_3 K1_8 C10_8 72.7(8) . . ?
C22_3 K1_8 C21_3 23.77(9) . . ?
C22_3 K1_8 C6_8 138.5(2) . . ?
C22_3 K1_8 C7_8 102.9(2) . . ?
C22_3 K1_8 C10_8 80.0(8) . . ?
O1_8 K1_8 C21_3 100.92(16) . . ?
O1_8 K1_8 C22_3 79.63(16) . . ?
O1_8 K1_8 O2_8 61.08(17) . . ?
O1_8 K1_8 O3_8 113.3(3) . . ?
O1_8 K1_8 O4_8 164.20(19) . . ?
O1_8 K1_8 C6_8 141.9(3) . . ?
O1_8 K1_8 C7_8 160.9(2) . . ?
O1_8 K1_8 C10_8 82.2(6) . . ?
O2_8 K1_8 C21_3 119.39(15) . . ?
O2_8 K1_8 C22_3 99.52(15) . . ?
O2_8 K1_8 O3_8 59.0(3) . . ?
O2_8 K1_8 C6_8 101.6(2) . . ?
O2_8 K1_8 C7_8 135.4(2) . . ?
O2_8 K1_8 C10_8 142.4(6) . . ?
O3_8 K1_8 C21_3 132.50(19) . . ?
O3_8 K1_8 C22_3 135.9(2) . . ?
O3_8 K1_8 C6_8 42.9(3) . . ?
O3_8 K1_8 C7_8 78.3(3) . . ?
O3_8 K1_8 C10_8 141.4(8) . . ?
O4_8 K1_8 C21_3 94.66(14) . . ?
O4_8 K1_8 C22_3 116.17(15) . . ?
O4_8 K1_8 O2_8 113.09(17) . . ?
O4_8 K1_8 O3_8 55.8(3) . . ?
O4_8 K1_8 C6_8 22.3(2) . . ?
O4_8 K1_8 C7_8 22.6(2) . . ?
O4_8 K1_8 C10_8 100.1(6) . . ?
O5_8 K1_8 C21_3 76.43(16) . . ?
O5_8 K1_8 C22_3 95.81(17) . . ?
O5_8 K1_8 O1_8 118.6(2) . . ?
O5_8 K1_8 O2_8 164.19(19) . . ?
O5_8 K1_8 O3_8 111.4(3) . . ?
O5_8 K1_8 O4_8 62.5(2) . . ?
O5_8 K1_8 C6_8 68.7(3) . . ?
O5_8 K1_8 C7_8 42.6(2) . . ?
O5_8 K1_8 C10_8 37.6(6) . . ?
O6_8 K1_8 C21_3 79.8(3) . . ?
O6_8 K1_8 C22_3 78.8(3) . . ?
O6_8 K1_8 O1_8 61.8(3) . . ?
O6_8 K1_8 O2_8 122.1(3) . . ?
O6_8 K1_8 O3_8 145.2(4) . . ?
O6_8 K1_8 O4_8 119.2(3) . . ?
O6_8 K1_8 O5_8 57.3(3) . . ?
O6_8 K1_8 C6_8 117.6(4) . . ?
O6_8 K1_8 C7_8 99.8(3) . . ?
O6_8 K1_8 C10_8 20.4(7) . . ?
C6_8 K1_8 C7_8 39.8(3) . . ?
C10_8 K1_8 C6_8 103.0(7) . . ?
C10_8 K1_8 C7_8 79.8(6) . . ?
C1_8 O1_8 K1_8 119.2(4) . . ?
C1_8 O1_8 C12_8 112.2(6) . . ?
C12_8 O1_8 K1_8 120.0(6) . . ?
C2_8 O2_8 K1_8 111.7(4) . . ?
C3_8 O2_8 K1_8 112.7(7) . . ?
C3_8 O2_8 C2_8 113.7(8) . . ?
C4_8 O3_8 K1_8 122.6(14) . . ?
C5_8 O3_8 K1_8 113.5(9) . . ?
C5_8 O3_8 C4_8 117(2) . . ?
C6_8 O4_8 K1_8 109.5(6) . . ?
C6_8 O4_8 C7_8 114.0(8) . . ?
C7_8 O4_8 K1_8 109.3(5) . . ?
C8_8 O5_8 K1_8 118.2(6) . . ?
C8_8 O5_8 C9_8 114.5(10) . . ?
C9_8 O5_8 K1_8 122.3(8) . . ?
C10_8 O6_8 K1_8 125.5(13) . . ?
C10_8 O6_8 C11_8 104.2(13) . . ?
C11_8 O6_8 K1_8 128.7(8) . . ?
O1_8 C1_8 H1A_8 110.0 . . ?
O1_8 C1_8 H1B_8 110.0 . . ?
O1_8 C1_8 C2_8 108.3(6) . . ?
H1A_8 C1_8 H1B_8 108.4 . . ?
C2_8 C1_8 H1A_8 110.0 . . ?
C2_8 C1_8 H1B_8 110.0 . . ?
O2_8 C2_8 C1_8 112.9(7) . . ?
O2_8 C2_8 H2A_8 109.0 . . ?
O2_8 C2_8 H2B_8 109.0 . . ?
C1_8 C2_8 H2A_8 109.0 . . ?
C1_8 C2_8 H2B_8 109.0 . . ?
H2A_8 C2_8 H2B_8 107.8 . . ?
O2_8 C3_8 H3A_8 109.0 . . ?
O2_8 C3_8 H3B_8 109.0 . . ?
O2_8 C3_8 C4_8 113.0(18) . . ?
H3A_8 C3_8 H3B_8 107.8 . . ?
C4_8 C3_8 H3A_8 109.0 . . ?
C4_8 C3_8 H3B_8 109.0 . . ?
O3_8 C4_8 C3_8 106(2) . . ?
O3_8 C4_8 H4A_8 110.4 . . ?
O3_8 C4_8 H4B_8 110.4 . . ?
C3_8 C4_8 H4A_8 110.4 . . ?
C3_8 C4_8 H4B_8 110.4 . . ?
H4A_8 C4_8 H4B_8 108.6 . . ?
O3_8 C5_8 H5A_8 108.3 . . ?
O3_8 C5_8 H5B_8 108.3 . . ?
O3_8 C5_8 C6_8 115.9(12) . . ?
H5A_8 C5_8 H5B_8 107.4 . . ?
C6_8 C5_8 H5A_8 108.3 . . ?
C6_8 C5_8 H5B_8 108.3 . . ?
K1_8 C6_8 H6A_8 156.9 . . ?
K1_8 C6_8 H6B_8 79.0 . . ?
O4_8 C6_8 K1_8 48.1(4) . . ?
O4_8 C6_8 C5_8 109.9(10) . . ?
O4_8 C6_8 H6A_8 109.7 . . ?
O4_8 C6_8 H6B_8 109.7 . . ?
C5_8 C6_8 K1_8 87.3(7) . . ?
C5_8 C6_8 H6A_8 109.7 . . ?
C5_8 C6_8 H6B_8 109.7 . . ?
H6A_8 C6_8 H6B_8 108.2 . . ?
K1_8 C7_8 H7A_8 156.8 . . ?
K1_8 C7_8 H7B_8 86.5 . . ?
O4_8 C7_8 K1_8 48.0(4) . . ?
O4_8 C7_8 H7A_8 109.0 . . ?
O4_8 C7_8 H7B_8 109.0 . . ?
O4_8 C7_8 C8_8 113.0(7) . . ?
H7A_8 C7_8 H7B_8 107.8 . . ?
C8_8 C7_8 K1_8 82.3(5) . . ?
C8_8 C7_8 H7A_8 109.0 . . ?
C8_8 C7_8 H7B_8 109.0 . . ?
O5_8 C8_8 C7_8 108.4(9) . . ?
O5_8 C8_8 H8A_8 110.0 . . ?
O5_8 C8_8 H8B_8 110.0 . . ?
C7_8 C8_8 H8A_8 110.0 . . ?
C7_8 C8_8 H8B_8 110.0 . . ?
H8A_8 C8_8 H8B_8 108.4 . . ?
O5_8 C9_8 H9A_8 112.4 . . ?
O5_8 C9_8 H9B_8 112.4 . . ?
H9A_8 C9_8 H9B_8 110.0 . . ?
C10_8 C9_8 O5_8 97(2) . . ?
C10_8 C9_8 H9A_8 112.4 . . ?
C10_8 C9_8 H9B_8 112.4 . . ?
K1_8 C10_8 H10A_8 139.6 . . ?
K1_8 C10_8 H10B_8 98.1 . . ?
O6_8 C10_8 K1_8 34.1(9) . . ?
O6_8 C10_8 H10A_8 106.7 . . ?
O6_8 C10_8 H10B_8 106.7 . . ?
C9_8 C10_8 K1_8 95.8(18) . . ?
C9_8 C10_8 O6_8 122(3) . . ?
C9_8 C10_8 H10A_8 106.7 . . ?
C9_8 C10_8 H10B_8 106.7 . . ?
H10A_8 C10_8 H10B_8 106.6 . . ?
O6_8 C11_8 H11A_8 110.0 . . ?
O6_8 C11_8 H11B_8 110.0 . . ?
H11A_8 C11_8 H11B_8 108.4 . . ?
C12_8 C11_8 O6_8 108.4(9) . . ?
C12_8 C11_8 H11A_8 110.0 . . ?
C12_8 C11_8 H11B_8 110.0 . . ?
O1_8 C12_8 C11_8 106.6(8) . . ?
O1_8 C12_8 H12A_8 110.4 . . ?
O1_8 C12_8 H12B_8 110.4 . . ?
C11_8 C12_8 H12A_8 110.4 . . ?
C11_8 C12_8 H12B_8 110.4 . . ?
H12A_8 C12_8 H12B_8 108.6 . . ?
C2_5 O1_5 K1_4 121.8(8) . . ?
C5_5 O1_5 K1_4 130.1(8) . . ?
C5_5 O1_5 C2_5 104.2(10) . . ?
O1_5 C2_5 H2A_5 110.3 . . ?
O1_5 C2_5 H2B_5 110.3 . . ?
H2A_5 C2_5 H2B_5 108.6 . . ?
C3_5 C2_5 O1_5 107.0(13) . . ?
C3_5 C2_5 H2A_5 110.3 . . ?
C3_5 C2_5 H2B_5 110.3 . . ?
C2_5 C3_5 H3A_5 110.5 . . ?
C2_5 C3_5 H3B_5 110.5 . . ?
C2_5 C3_5 C4_5 106.2(15) . . ?
H3A_5 C3_5 H3B_5 108.7 . . ?
C4_5 C3_5 H3A_5 110.5 . . ?
C4_5 C3_5 H3B_5 110.5 . . ?
C3_5 C4_5 H4A_5 111.0 . . ?
C3_5 C4_5 H4B_5 111.0 . . ?
H4A_5 C4_5 H4B_5 109.0 . . ?
C5_5 C4_5 C3_5 103.9(12) . . ?
C5_5 C4_5 H4A_5 111.0 . . ?
C5_5 C4_5 H4B_5 111.0 . . ?
O1_5 C5_5 H5A_5 109.2 . . ?
O1_5 C5_5 H5B_5 109.2 . . ?
C4_5 C5_5 O1_5 112.2(14) . . ?
C4_5 C5_5 H5A_5 109.2 . . ?
C4_5 C5_5 H5B_5 109.2 . . ?
H5A_5 C5_5 H5B_5 107.9 . . ?
C2_15 O1_15 K1_4 109.0(18) . . ?
C5_15 O1_15 K1_4 94.2(17) . . ?
C5_15 O1_15 C2_15 109.4(16) . . ?
O1_15 C2_15 H2A_15 110.9 . . ?
O1_15 C2_15 H2B_15 110.9 . . ?
H2A_15 C2_15 H2B_15 108.9 . . ?
C3_15 C2_15 O1_15 104.2(18) . . ?
C3_15 C2_15 H2A_15 110.9 . . ?
C3_15 C2_15 H2B_15 110.9 . . ?
H4A_15 C4_15 H4B_15 108.8 . . ?
C3_15 C4_15 H4A_15 110.7 . . ?
C3_15 C4_15 H4B_15 110.7 . . ?
C5_15 C4_15 H4A_15 110.7 . . ?
C5_15 C4_15 H4B_15 110.7 . . ?
C5_15 C4_15 C3_15 105.3(19) . . ?
C2_15 C3_15 C4_15 109.9(19) . . ?
C2_15 C3_15 H3A_15 109.7 . . ?
C2_15 C3_15 H3B_15 109.7 . . ?
C4_15 C3_15 H3A_15 109.7 . . ?
C4_15 C3_15 H3B_15 109.7 . . ?
H3A_15 C3_15 H3B_15 108.2 . . ?
K1_4 C5_15 H5A_15 51.4 . . ?
K1_4 C5_15 H5B_15 139.8 . . ?
O1_15 C5_15 K1_4 61.4(14) . . ?
O1_15 C5_15 H5A_15 109.6 . . ?
O1_15 C5_15 H5B_15 109.6 . . ?
C4_15 C5_15 K1_4 110(2) . . ?
C4_15 C5_15 O1_15 110(2) . . ?
C4_15 C5_15 H5A_15 109.6 . . ?
C4_15 C5_15 H5B_15 109.6 . . ?
H5A_15 C5_15 H5B_15 108.1 . . ?
C2_6 C1_6 B1A 122.9(8) . . ?
C2_6 C1_6 C6_6 115.6(7) . . ?
C6_6 C1_6 B1A 121.3(8) . . ?
C1_6 C2_6 C3_6 122.4(8) . . ?
C1_6 C2_6 C7_6 122.9(8) . . ?
C3_6 C2_6 C7_6 114.5(10) . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C4_6 C3_6 C2_6 120.1(8) . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C3_6 C4_6 C5_6 118.3(7) . . ?
C3_6 C4_6 C8_6 121.5(9) . . ?
C5_6 C4_6 C8_6 120.2(8) . . ?
C4_6 C5_6 H5_6 119.2 . . ?
C6_6 C5_6 C4_6 121.6(7) . . ?
C6_6 C5_6 H5_6 119.2 . . ?
C1_6 C6_6 C9_6 120.7(7) . . ?
C5_6 C6_6 C1_6 121.7(9) . . ?
C5_6 C6_6 C9_6 117.6(7) . . ?
C2_6 C7_6 H7A_6 109.5 . . ?
C2_6 C7_6 H7B_6 109.5 . . ?
C2_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_6 C9_6 H9A_6 109.5 . . ?
C6_6 C9_6 H9B_6 109.5 . . ?
C6_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C2_16 C1_16 B1B 121.7(9) . . ?
C6_16 C1_16 B1B 122.1(11) . . ?
C6_16 C1_16 C2_16 116.1(10) . . ?
C1_16 C2_16 C7_16 122.9(10) . . ?
C3_16 C2_16 C1_16 120.7(10) . . ?
C3_16 C2_16 C7_16 116.4(11) . . ?
C2_16 C3_16 H3_16 119.5 . . ?
C4_16 C3_16 C2_16 121.0(10) . . ?
C4_16 C3_16 H3_16 119.5 . . ?
C3_16 C4_16 C8_16 121.1(10) . . ?
C5_16 C4_16 C3_16 119.7(9) . . ?
C5_16 C4_16 C8_16 119.1(10) . . ?
C4_16 C5_16 H5_16 120.1 . . ?
C4_16 C5_16 C6_16 119.8(9) . . ?
C6_16 C5_16 H5_16 120.1 . . ?
C1_16 C6_16 C9_16 119.9(9) . . ?
C5_16 C6_16 C1_16 122.5(10) . . ?
C5_16 C6_16 C9_16 117.5(9) . . ?
C2_16 C7_16 H7A_16 109.5 . . ?
C2_16 C7_16 H7B_16 109.5 . . ?
C2_16 C7_16 H7C_16 109.5 . . ?
H7A_16 C7_16 H7B_16 109.5 . . ?
H7A_16 C7_16 H7C_16 109.5 . . ?
H7B_16 C7_16 H7C_16 109.5 . . ?
C4_16 C8_16 H8A_16 109.5 . . ?
C4_16 C8_16 H8B_16 109.5 . . ?
C4_16 C8_16 H8C_16 109.5 . . ?
H8A_16 C8_16 H8B_16 109.5 . . ?
H8A_16 C8_16 H8C_16 109.5 . . ?
H8B_16 C8_16 H8C_16 109.5 . . ?
C6_16 C9_16 H9A_16 109.5 . . ?
C6_16 C9_16 H9B_16 109.5 . . ?
C6_16 C9_16 H9C_16 109.5 . . ?
H9A_16 C9_16 H9B_16 109.5 . . ?
H9A_16 C9_16 H9C_16 109.5 . . ?
H9B_16 C9_16 H9C_16 109.5 . . ?
C2_7 C1_7 B1A 123.4(9) . . ?
C2_7 C1_7 C6_7 117.5(9) . . ?
C6_7 C1_7 B1A 118.9(10) . . ?
C1_7 C2_7 C3_7 119.9(8) . . ?
C1_7 C2_7 C7_7 122.6(10) . . ?
C3_7 C2_7 C7_7 117.5(10) . . ?
C2_7 C3_7 H3_7 119.5 . . ?
C4_7 C3_7 C2_7 121.0(9) . . ?
C4_7 C3_7 H3_7 119.5 . . ?
C3_7 C4_7 C5_7 119.6(9) . . ?
C3_7 C4_7 C8_7 120.3(10) . . ?
C5_7 C4_7 C8_7 120.1(9) . . ?
C4_7 C5_7 H5_7 119.4 . . ?
C6_7 C5_7 C4_7 121.2(10) . . ?
C6_7 C5_7 H5_7 119.4 . . ?
C1_7 C6_7 C9_7 119.5(10) . . ?
C5_7 C6_7 C1_7 120.6(10) . . ?
C5_7 C6_7 C9_7 119.9(11) . . ?
C2_7 C7_7 H7A_7 109.5 . . ?
C2_7 C7_7 H7B_7 109.5 . . ?
C2_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C4_7 C8_7 H8A_7 109.5 . . ?
C4_7 C8_7 H8B_7 109.5 . . ?
C4_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C6_7 C9_7 H9A_7 109.5 . . ?
C6_7 C9_7 H9B_7 109.5 . . ?
C6_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C2_17 C1_17 B1B 124.4(12) . . ?
C2_17 C1_17 C6_17 112.6(12) . . ?
C6_17 C1_17 B1B 123.0(12) . . ?
C1_17 C2_17 C3_17 124.0(12) . . ?
C1_17 C2_17 C7_17 124.2(13) . . ?
C3_17 C2_17 C7_17 111.7(14) . . ?
C2_17 C3_17 H3_17 119.9 . . ?
C2_17 C3_17 C4_17 120.1(11) . . ?
C4_17 C3_17 H3_17 119.9 . . ?
C3_17 C4_17 C8_17 120.8(13) . . ?
C5_17 C4_17 C3_17 115.4(11) . . ?
C5_17 C4_17 C8_17 123.5(12) . . ?
C4_17 C5_17 H5_17 119.2 . . ?
C6_17 C5_17 C4_17 121.7(13) . . ?
C6_17 C5_17 H5_17 119.2 . . ?
C1_17 C6_17 C9_17 117.6(12) . . ?
C5_17 C6_17 C1_17 125.8(13) . . ?
C5_17 C6_17 C9_17 116.5(11) . . ?
C2_17 C7_17 H7A_17 109.5 . . ?
C2_17 C7_17 H7B_17 109.5 . . ?
C2_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
C4_17 C8_17 H8A_17 109.5 . . ?
C4_17 C8_17 H8B_17 109.5 . . ?
C4_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C6_17 C9_17 H9A_17 109.5 . . ?
C6_17 C9_17 H9B_17 109.5 . . ?
C6_17 C9_17 H9C_17 109.5 . . ?
H9A_17 C9_17 H9B_17 109.5 . . ?
H9A_17 C9_17 H9C_17 109.5 . . ?
H9B_17 C9_17 H9C_17 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1A C20_3 C21_3 C22_3 -167.6(7) . . . . ?
B1A C20_3 C21_3 K1_8 93.2(7) . . . . ?
B1A C1_6 C2_6 C3_6 -171.7(10) . . . . ?
B1A C1_6 C2_6 C7_6 13.7(18) . . . . ?
B1A C1_6 C6_6 C5_6 171.4(10) . . . . ?
B1A C1_6 C6_6 C9_6 -6.7(15) . . . . ?
B1A C1_7 C2_7 C3_7 -178.9(10) . . . . ?
B1A C1_7 C2_7 C7_7 1.4(17) . . . . ?
B1A C1_7 C6_7 C5_7 179.9(11) . . . . ?
B1A C1_7 C6_7 C9_7 2.3(16) . . . . ?
B1B C20_3 C21_3 C22_3 -175.6(10) . . . . ?
B1B C1_16 C2_16 C3_16 -174.3(13) . . . . ?
B1B C1_16 C2_16 C7_16 6(2) . . . . ?
B1B C1_16 C6_16 C5_16 175.1(13) . . . . ?
B1B C1_16 C6_16 C9_16 -8.0(19) . . . . ?
B1B C1_17 C2_17 C3_17 179.3(13) . . . . ?
B1B C1_17 C2_17 C7_17 1(2) . . . . ?
B1B C1_17 C6_17 C5_17 -177.9(13) . . . . ?
B1B C1_17 C6_17 C9_17 6.2(18) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.7(7) . . . . ?
C1_1 N1_3 C1_3 C2_3 27.7(6) . . . . ?
C1_1 N1_3 C1_3 C6_3 -150.0(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.2(7) . . . . ?
C2_1 C1_1 N1_3 C1_2 45.6(6) . . . . ?
C2_1 C1_1 N1_3 C1_3 -113.5(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 2.9(8) . . . . ?
C2_1 C3_1 C4_1 C7_1 -178.3(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.6(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.0(8) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.8(7) . . . . ?
C6_1 C1_1 N1_3 C1_2 -136.5(5) . . . . ?
C6_1 C1_1 N1_3 C1_3 64.4(5) . . . . ?
C7_1 C4_1 C5_1 C6_1 179.6(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.4(10) . . . . ?
C1_2 N1_3 C1_3 C2_3 -131.6(4) . . . . ?
C1_2 N1_3 C1_3 C6_3 50.8(6) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.2(7) . . . . ?
C2_2 C1_2 N1_3 C1_1 -138.1(5) . . . . ?
C2_2 C1_2 N1_3 C1_3 20.2(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.9(9) . . . . ?
C2_2 C3_2 C4_2 C7_2 -179.7(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.1(8) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.7(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.8(8) . . . . ?
C6_2 C1_2 N1_3 C1_1 42.5(6) . . . . ?
C6_2 C1_2 N1_3 C1_3 -159.2(4) . . . . ?
C7_2 C4_2 C5_2 C6_2 -179.2(5) . . . . ?
N1_3 C1_1 C2_1 C3_1 177.1(4) . . . . ?
N1_3 C1_1 C6_1 C5_1 -175.8(4) . . . . ?
N1_3 C1_2 C2_2 C3_2 -178.6(5) . . . . ?
N1_3 C1_2 C6_2 C5_2 179.6(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 5.9(5) . . . . ?
C2_3 C3_3 C4_3 C10_3 -178.0(4) . . . . ?
C2_3 C3_3 C7_3 C8_3 -174.0(4) . . . . ?
C3_3 C2_3 C1_3 N1_3 -179.7(4) . . . . ?
C3_3 C2_3 C1_3 C6_3 -2.0(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 -3.3(6) . . . . ?
C3_3 C4_3 C10_3 C9_3 -12.4(5) . . . . ?
C3_3 C4_3 C10_3 C14_3 174.2(3) . . . . ?
C3_3 C7_3 C8_3 C9_3 -3.3(6) . . . . ?
C4_3 C3_3 C7_3 C8_3 4.7(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -2.0(6) . . . . ?
C4_3 C10_3 C14_3 C13_3 146.5(4) . . . . ?
C4_3 C10_3 C14_3 C18_3 -36.1(6) . . . . ?
C5_3 C4_3 C10_3 C9_3 163.3(4) . . . . ?
C5_3 C4_3 C10_3 C14_3 -10.1(6) . . . . ?
C5_3 C6_3 C1_3 N1_3 -177.5(4) . . . . ?
C5_3 C6_3 C1_3 C2_3 4.7(6) . . . . ?
C7_3 C3_3 C4_3 C5_3 -172.8(4) . . . . ?
C7_3 C3_3 C4_3 C10_3 3.3(5) . . . . ?
C7_3 C8_3 C9_3 C10_3 -6.0(6) . . . . ?
C7_3 C8_3 C9_3 C11_3 170.2(4) . . . . ?
C8_3 C9_3 C10_3 C4_3 13.6(5) . . . . ?
C8_3 C9_3 C10_3 C14_3 -172.5(3) . . . . ?
C8_3 C9_3 C11_3 C12_3 -164.1(4) . . . . ?
C9_3 C10_3 C14_3 C13_3 -27.0(5) . . . . ?
C9_3 C10_3 C14_3 C18_3 150.4(4) . . . . ?
C9_3 C11_3 C12_3 C13_3 -19.6(6) . . . . ?
C10_3 C4_3 C5_3 C6_3 -179.2(4) . . . . ?
C10_3 C9_3 C11_3 C12_3 12.1(6) . . . . ?
C10_3 C14_3 C18_3 C17_3 167.4(3) . . . . ?
C10_3 C14_3 C18_3 C22_3 -17.9(6) . . . . ?
C11_3 C9_3 C10_3 C4_3 -162.7(4) . . . . ?
C11_3 C9_3 C10_3 C14_3 11.2(5) . . . . ?
C11_3 C12_3 C13_3 C14_3 2.9(6) . . . . ?
C11_3 C12_3 C13_3 C15_3 -169.6(4) . . . . ?
C12_3 C13_3 C14_3 C10_3 20.5(5) . . . . ?
C12_3 C13_3 C14_3 C18_3 -157.1(4) . . . . ?
C12_3 C13_3 C15_3 C16_3 167.4(4) . . . . ?
C12_3 C13_3 C15_3 K1_4 -119.1(4) . . . . ?
C13_3 C14_3 C18_3 C17_3 -15.2(5) . . . . ?
C13_3 C14_3 C18_3 C22_3 159.5(4) . . . . ?
C13_3 C15_3 C16_3 C17_3 -6.1(6) . . . . ?
C13_3 C15_3 C16_3 K1_4 107.6(4) . . . . ?
C14_3 C13_3 C15_3 C16_3 -5.2(6) . . . . ?
C14_3 C13_3 C15_3 K1_4 68.3(4) . . . . ?
C14_3 C18_3 C22_3 C21_3 179.4(4) . . . . ?
C14_3 C18_3 C22_3 K1_8 -78.3(4) . . . . ?
C15_3 C13_3 C14_3 C10_3 -166.8(3) . . . . ?
C15_3 C13_3 C14_3 C18_3 15.6(5) . . . . ?
C15_3 C16_3 C17_3 C18_3 6.6(6) . . . . ?
C15_3 C16_3 C17_3 C19_3 -172.7(4) . . . . ?
C16_3 C17_3 C18_3 C14_3 4.2(5) . . . . ?
C16_3 C17_3 C18_3 C22_3 -171.0(3) . . . . ?
C16_3 C17_3 C19_3 C20_3 176.2(4) . . . . ?
C17_3 C18_3 C22_3 C21_3 -5.5(5) . . . . ?
C17_3 C18_3 C22_3 K1_8 96.7(3) . . . . ?
C17_3 C19_3 C20_3 B1A 169.9(7) . . . . ?
C17_3 C19_3 C20_3 B1B 178.3(9) . . . . ?
C17_3 C19_3 C20_3 C21_3 -4.9(6) . . . . ?
C18_3 C17_3 C19_3 C20_3 -3.1(6) . . . . ?
C19_3 C17_3 C18_3 C14_3 -176.5(4) . . . . ?
C19_3 C17_3 C18_3 C22_3 8.3(5) . . . . ?
C19_3 C20_3 C21_3 C22_3 8.0(6) . . . . ?
C19_3 C20_3 C21_3 K1_8 -91.3(4) . . . . ?
C20_3 B1A C1_6 C2_6 50.9(15) . . . . ?
C20_3 B1A C1_6 C6_6 -124.2(10) . . . . ?
C20_3 B1A C1_7 C2_7 56.6(15) . . . . ?
C20_3 B1A C1_7 C6_7 -128.3(11) . . . . ?
C20_3 B1B C1_16 C2_16 61(2) . . . . ?
C20_3 B1B C1_16 C6_16 -116.5(16) . . . . ?
C20_3 B1B C1_17 C2_17 57.0(19) . . . . ?
C20_3 B1B C1_17 C6_17 -122.0(14) . . . . ?
C20_3 C21_3 C22_3 C18_3 -2.9(6) . . . . ?
C20_3 C21_3 C22_3 K1_8 -128.3(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -3.4(6) . . . . ?
C1_3 C2_3 C3_3 C7_3 175.2(4) . . . . ?
K1_4 C15_3 C16_3 C17_3 -113.7(4) . . . . ?
K1_4 C16_3 C17_3 C18_3 -100.0(3) . . . . ?
K1_4 C16_3 C17_3 C19_3 80.7(4) . . . . ?
K1_4 O2_4 C2_4 C1_4 -45.5(6) . . . . ?
K1_4 O2_4 C3_4 C4_4 55.6(5) . . . . ?
K1_4 O3_4 C4_4 C3_4 44.0(6) . . . . ?
K1_4 O3_4 C5_4 C6_4 -36.8(7) . . . . ?
K1_4 C3_4 C4_4 O3_4 -29.2(4) . . . . ?
K1_4 O4_4 C7_4 C8_4 39.5(6) . . . . ?
K1_4 O4_4 C6_4 C5_4 -48.4(6) . . . . ?
K1_4 O5_4 C8_4 C7_4 53.2(6) . . . . ?
K1_4 O5_4 C9_4 C10_4 -41.8(6) . . . . ?
K1_4 O6_4 C10_4 C9_4 -54.5(5) . . . . ?
K1_4 O6_4 C11_4 C12_4 50.8(6) . . . . ?
K1_4 O1_5 C2_5 C3_5 135.8(11) . . . . ?
K1_4 O1_5 C5_5 C4_5 -144.5(12) . . . . ?
K1_4 O1_15 C2_15 C3_15 95(2) . . . . ?
K1_4 O1_15 C5_15 C4_15 -102(2) . . . . ?
O2_4 C3_4 C4_4 O3_4 -68.3(6) . . . . ?
C2_4 C1_4 O1_4 K1_4 -47.5(6) . . . . ?
C2_4 C1_4 O1_4 C12_4 174.0(5) . . . . ?
C2_4 O2_4 C3_4 K1_4 128.4(5) . . . . ?
C2_4 O2_4 C3_4 C4_4 -176.0(5) . . . . ?
O3_4 C5_4 C6_4 K1_4 24.9(5) . . . . ?
O3_4 C5_4 C6_4 O4_4 58.6(8) . . . . ?
C3_4 O2_4 C2_4 C1_4 -170.2(5) . . . . ?
O4_4 C7_4 C8_4 O5_4 -63.3(7) . . . . ?
C4_4 O3_4 C5_4 C6_4 -176.4(6) . . . . ?
O5_4 C9_4 C10_4 O6_4 64.9(6) . . . . ?
C5_4 O3_4 C4_4 C3_4 -176.3(6) . . . . ?
O6_4 C11_4 C12_4 O1_4 -64.8(7) . . . . ?
C7_4 O4_4 C6_4 K1_4 -133.4(5) . . . . ?
C7_4 O4_4 C6_4 C5_4 178.2(5) . . . . ?
C8_4 O5_4 C9_4 C10_4 -175.5(5) . . . . ?
C9_4 O5_4 C8_4 C7_4 -171.6(5) . . . . ?
C10_4 O6_4 C11_4 C12_4 178.4(5) . . . . ?
C11_4 O6_4 C10_4 C9_4 178.3(4) . . . . ?
C11_4 C12_4 O1_4 K1_4 46.1(7) . . . . ?
C11_4 C12_4 O1_4 C1_4 -177.1(5) . . . . ?
C6_4 O4_4 C7_4 C8_4 172.0(5) . . . . ?
O1_4 C1_4 C2_4 O2_4 62.4(7) . . . . ?
K1_8 C21_3 C22_3 C18_3 125.4(4) . . . . ?
K1_8 O1_8 C1_8 C2_8 38.7(8) . . . . ?
K1_8 O1_8 C12_8 C11_8 -34.6(10) . . . . ?
K1_8 O2_8 C2_8 C1_8 49.9(8) . . . . ?
K1_8 O2_8 C3_8 C4_8 60(2) . . . . ?
K1_8 O3_8 C4_8 C3_8 3(4) . . . . ?
K1_8 O3_8 C5_8 C6_8 6.6(15) . . . . ?
K1_8 O4_8 C6_8 C5_8 -67.0(12) . . . . ?
K1_8 O4_8 C7_8 C8_8 -54.7(10) . . . . ?
K1_8 O5_8 C8_8 C7_8 -33.7(10) . . . . ?
K1_8 O5_8 C9_8 C10_8 31(2) . . . . ?
K1_8 O6_8 C10_8 C9_8 44(5) . . . . ?
K1_8 O6_8 C11_8 C12_8 -35.3(14) . . . . ?
K1_8 C7_8 C8_8 O5_8 22.8(7) . . . . ?
O1_8 C1_8 C2_8 O2_8 -59.4(9) . . . . ?
O2_8 C3_8 C4_8 O3_8 -41(3) . . . . ?
O3_8 C5_8 C6_8 K1_8 -5.2(11) . . . . ?
O3_8 C5_8 C6_8 O4_8 38.2(17) . . . . ?
O4_8 C7_8 C8_8 O5_8 60.5(11) . . . . ?
O5_8 C9_8 C10_8 K1_8 -20.6(15) . . . . ?
O5_8 C9_8 C10_8 O6_8 -44(4) . . . . ?
O6_8 C11_8 C12_8 O1_8 39.7(12) . . . . ?
C1_8 O1_8 C12_8 C11_8 177.7(8) . . . . ?
C2_8 O2_8 C3_8 C4_8 -171.1(19) . . . . ?
C3_8 O2_8 C2_8 C1_8 -79.0(11) . . . . ?
C4_8 O3_8 C5_8 C6_8 159(2) . . . . ?
C5_8 O3_8 C4_8 C3_8 -147.0(19) . . . . ?
C6_8 O4_8 C7_8 K1_8 123.0(9) . . . . ?
C6_8 O4_8 C7_8 C8_8 68.3(12) . . . . ?
C7_8 O4_8 C6_8 K1_8 -122.9(8) . . . . ?
C7_8 O4_8 C6_8 C5_8 170.1(10) . . . . ?
C8_8 O5_8 C9_8 C10_8 -175(2) . . . . ?
C9_8 O5_8 C8_8 C7_8 170.8(10) . . . . ?
C10_8 O6_8 C11_8 C12_8 159(2) . . . . ?
C11_8 O6_8 C10_8 K1_8 167(2) . . . . ?
C11_8 O6_8 C10_8 C9_8 -150(3) . . . . ?
C12_8 O1_8 C1_8 C2_8 -173.2(8) . . . . ?
O1_5 C2_5 C3_5 C4_5 25.5(19) . . . . ?
C2_5 O1_5 C5_5 C4_5 13.0(19) . . . . ?
C2_5 C3_5 C4_5 C5_5 -17(2) . . . . ?
C3_5 C4_5 C5_5 O1_5 2(2) . . . . ?
C5_5 O1_5 C2_5 C3_5 -24.1(18) . . . . ?
O1_15 C2_15 C3_15 C4_15 2(4) . . . . ?
C2_15 O1_15 C5_15 K1_4 112(2) . . . . ?
C2_15 O1_15 C5_15 C4_15 9(4) . . . . ?
C3_15 C4_15 C5_15 K1_4 -74(3) . . . . ?
C3_15 C4_15 C5_15 O1_15 -8(4) . . . . ?
C5_15 O1_15 C2_15 C3_15 -7(4) . . . . ?
C5_15 C4_15 C3_15 C2_15 4(4) . . . . ?
C1_6 B1A C20_3 C19_3 4.9(14) . . . . ?
C1_6 B1A C20_3 C21_3 179.5(7) . . . . ?
C1_6 B1A C1_7 C2_7 -120.0(12) . . . . ?
C1_6 B1A C1_7 C6_7 55.1(15) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.9(15) . . . . ?
C2_6 C1_6 C6_6 C5_6 -4.1(13) . . . . ?
C2_6 C1_6 C6_6 C9_6 177.9(9) . . . . ?
C2_6 C3_6 C4_6 C5_6 -5.1(13) . . . . ?
C2_6 C3_6 C4_6 C8_6 176.4(9) . . . . ?
C3_6 C4_6 C5_6 C6_6 4.7(13) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0(13) . . . . ?
C4_6 C5_6 C6_6 C9_6 178.2(8) . . . . ?
C6_6 C1_6 C2_6 C3_6 3.6(14) . . . . ?
C6_6 C1_6 C2_6 C7_6 -171.0(11) . . . . ?
C7_6 C2_6 C3_6 C4_6 176.0(11) . . . . ?
C8_6 C4_6 C5_6 C6_6 -176.8(8) . . . . ?
C1_16 B1B C20_3 C19_3 0.5(19) . . . . ?
C1_16 B1B C20_3 C21_3 -175.7(10) . . . . ?
C1_16 B1B C1_17 C2_17 -119.6(15) . . . . ?
C1_16 B1B C1_17 C6_17 61.4(19) . . . . ?
C1_16 C2_16 C3_16 C4_16 -1.4(19) . . . . ?
C2_16 C1_16 C6_16 C5_16 -2.8(18) . . . . ?
C2_16 C1_16 C6_16 C9_16 174.1(11) . . . . ?
C2_16 C3_16 C4_16 C5_16 -1.8(18) . . . . ?
C2_16 C3_16 C4_16 C8_16 179.3(11) . . . . ?
C3_16 C4_16 C5_16 C6_16 2.6(18) . . . . ?
C4_16 C5_16 C6_16 C1_16 -0.2(18) . . . . ?
C4_16 C5_16 C6_16 C9_16 -177.2(11) . . . . ?
C6_16 C1_16 C2_16 C3_16 3.5(18) . . . . ?
C6_16 C1_16 C2_16 C7_16 -175.8(15) . . . . ?
C7_16 C2_16 C3_16 C4_16 178.1(14) . . . . ?
C8_16 C4_16 C5_16 C6_16 -178.5(11) . . . . ?
C1_7 B1A C20_3 C19_3 -171.8(8) . . . . ?
C1_7 B1A C20_3 C21_3 2.8(14) . . . . ?
C1_7 B1A C1_6 C2_6 -132.3(11) . . . . ?
C1_7 B1A C1_6 C6_6 52.6(16) . . . . ?
C1_7 C2_7 C3_7 C4_7 -4.0(15) . . . . ?
C2_7 C1_7 C6_7 C5_7 -4.8(16) . . . . ?
C2_7 C1_7 C6_7 C9_7 177.7(11) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.4(15) . . . . ?
C2_7 C3_7 C4_7 C8_7 -178.3(10) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.9(17) . . . . ?
C4_7 C5_7 C6_7 C1_7 1.4(18) . . . . ?
C4_7 C5_7 C6_7 C9_7 178.9(11) . . . . ?
C6_7 C1_7 C2_7 C3_7 6.0(14) . . . . ?
C6_7 C1_7 C2_7 C7_7 -173.8(12) . . . . ?
C7_7 C2_7 C3_7 C4_7 175.8(12) . . . . ?
C8_7 C4_7 C5_7 C6_7 179.6(11) . . . . ?
C1_17 B1B C20_3 C19_3 -175.8(9) . . . . ?
C1_17 B1B C20_3 C21_3 8.0(18) . . . . ?
C1_17 B1B C1_16 C2_16 -122.6(14) . . . . ?
C1_17 B1B C1_16 C6_16 59.6(19) . . . . ?
C1_17 C2_17 C3_17 C4_17 -2.9(18) . . . . ?
C2_17 C1_17 C6_17 C5_17 3.0(18) . . . . ?
C2_17 C1_17 C6_17 C9_17 -172.9(11) . . . . ?
C2_17 C3_17 C4_17 C5_17 6.1(16) . . . . ?
C2_17 C3_17 C4_17 C8_17 -180.0(12) . . . . ?
C3_17 C4_17 C5_17 C6_17 -4.9(18) . . . . ?
C4_17 C5_17 C6_17 C1_17 0(2) . . . . ?
C4_17 C5_17 C6_17 C9_17 176.3(12) . . . . ?
C6_17 C1_17 C2_17 C3_17 -1.6(17) . . . . ?
C6_17 C1_17 C2_17 C7_17 -179.9(15) . . . . ?
C7_17 C2_17 C3_17 C4_17 175.5(13) . . . . ?
C8_17 C4_17 C5_17 C6_17 -178.7(13) . . . . ?

_olex2_date_sample_data_collection 2019-10-14
_olex2_date_sample_submission    2019-10-14
_olex2_exptl_crystal_mounting_method 
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
 nitrogen (Oxford Cryostream 800).
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.664
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
