# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_LuLu082_ChMa_a
_database_code_depnum_ccdc_archive 'CCDC 2467669'
loop_
_audit_author_name
_audit_author_address
'Lukas Lubczyk'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT149_LuLu082_ChMa_a      
;
PROBLEM: s.u. on the  gamma    Angle is Too Large .......       0.30 Degree
RESPONSE: Monte-Carlo simulation of Rigaku computes more accurate ESDs,
Original ESDs (without MC) were 0.0011, 0.0010 and 0.0013.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-31
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C57 H77 B2 N10 S2'
_chemical_formula_sum            'C57 H77 B2 N10 S2'
_chemical_formula_weight         988.02
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   12.55(4)
_cell_length_b                   13.10(4)
_cell_length_c                   18.23(4)
_cell_angle_alpha                79.4(2)
_cell_angle_beta                 82.7(2)
_cell_angle_gamma                65.8(3)
_cell_volume                     2684(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29478
_cell_measurement_theta_min      3.7210
_cell_measurement_theta_max      74.2360
_cell_special_details            
;
 Uncertainties of the unit cell parameters were calculated as standard 
 deviations of 100 trials obtained from a subset of all reflections. These 
 trials were generated using the Monte Carlo method using following 
 parameters: PrecisionXY=0.50; PrecisionAngle=0.10; NumOfTrials=5000; 
 NumOfBins=100
;

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0487
1 -1 -1 0.0706
-1 1 0 0.1394
-6 -8 -3 0.0343
-5 -5 -10 0.0321
5 5 10 0.0280
-5 2 6 0.1006
8 1 0 0.0511
2 -3 9 0.0436
0 0 12 0.0324
3 3 -10 0.0464
-1 7 3 0.1259
-7 -6 0 0.0425
-7 -7 -4 0.0304
8 4 0 0.0431
5 8 2 0.0547
7 7 -2 0.0367
5 7 8 0.0275
4 -1 9 0.0369
0 2 12 0.0268

_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.928
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.10    --   18.00  60.00 -99.40   52
  2  ω     59.00  94.00   0.50    0.10    --   46.00  52.00 -64.31   70
  3  ω     34.00  60.00   0.50    0.10    --   22.00  59.00  -1.45   52
  4  ω     34.00  60.00   0.50    0.10    --   22.00  59.00  47.13   52
  5  ω     34.00  60.00   0.50    0.10    --   22.00  59.00 131.54   52
  6  ω     52.00  87.00   0.50    0.10    --   38.00  50.00 -79.60   70
  7  ω    -88.00 -14.00   0.50    0.10    --  -60.36 126.00 -90.00  148
  8  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-150.00  122
  9  ω    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 -62.80  130
 10  ω    -98.00 -22.00   0.50    0.10    --  -69.85 126.00 -30.00  152
 11  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00   0.00  122
 12  ω    -99.00 -32.00   0.50    0.10    --  -79.50 122.00 104.13  134
 13  ω    -35.00  -8.00   0.50    0.10    --  -14.00 117.00 100.71   54
 14  ω   -127.00 -90.00   0.50    0.10    --  -79.50-126.00  89.77   74
 15  ω    -86.00 -51.00   0.50    0.10    --  -38.00 -52.00 126.21   70
 16  ω    -94.00 -59.00   0.50    0.10    --  -46.00 -51.00  54.58   70
 17  ω    -79.00 -44.00   0.50    0.10    --  -30.00 -50.00-173.89   70
 18  ω   -131.00 -68.00   0.50    0.10    --  -79.50 -21.00  39.22  126
 19  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 110.86   70
 20  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 163.33   70
 21  ω   -103.00 -68.00   0.50    0.10    --  -54.00 -50.00 172.29   70
 22  ω   -103.00 -68.00   0.50    0.10    --  -54.00 -50.00 105.18   70
 23  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -50.00  43.29   70
 24  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -50.00 -19.55   70
 25  ω   -116.00 -79.00   0.50    0.10    --  -66.00 -46.00  -0.19   74
 26  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00   9.12   70
 27  ω   -129.00 -92.00   0.50    0.10    --  -79.50 -45.00 118.91   74
 28  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00 -66.53   60
 29  ω   -111.00 -76.00   0.50    0.10    --  -62.00 -50.00 -74.89   70
 30  ω   -120.00 -83.00   0.50    0.10    --  -70.00 -44.00-111.25   74
 31  ω   -125.00 -91.00   0.50    0.10    --  -79.50 -61.00-166.98   68
 32  ω   -120.00 -83.00   0.50    0.10    --  -70.00 -46.00-163.55   74
 33  ω   -125.00 -85.00   0.50    0.10    --  -74.00 -36.00-154.52   80
 34  ω   -132.00 -85.00   0.50    0.10    --  -79.50 -26.00-132.71   94
 35  ω     48.00 135.00   0.50    0.10    --   84.34  15.00  30.00  174
 36  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  90.00  100
 37  ω     20.00  86.00   0.50    0.10    --   58.45-126.00 150.00  132
 38  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 120.00  100
 39  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  30.00  100
 40  ω     20.00  86.00   0.50    0.10    --   58.45-126.00 -30.00  132
 41  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
 42  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -60.00  100
 43  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -90.00  100
 44  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-120.00  100
 45  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-180.00  100
 46  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-150.00  100
 47  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00   0.00  100
 48  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  60.00  100
 49  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00  90.00  100
 50  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 150.00  100
 51  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00 150.00  100
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0896675000
_diffrn_orient_matrix_UB_12      0.0476781000
_diffrn_orient_matrix_UB_13      0.0107347000
_diffrn_orient_matrix_UB_21      0.0548636000
_diffrn_orient_matrix_UB_22      -0.1005555000
_diffrn_orient_matrix_UB_23      0.0614262000
_diffrn_orient_matrix_UB_31      0.0843349000
_diffrn_orient_matrix_UB_32      -0.0677719000
_diffrn_orient_matrix_UB_33      -0.0593927000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            49492
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         74.965
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10617
_reflns_number_gt                9415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0546P)²+1.3790P] 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         10617
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.051
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.42049(15) 0.67512(14) 0.79422(10) 0.0175(3) Uani 1 1 d . . . . .
B2_1 B 0.55421(15) 0.65974(15) 0.73375(10) 0.0183(3) Uani 1 1 d . . . . .
S1_2 S 0.61594(3) 0.49771(3) 0.71533(2) 0.01962(9) Uani 1 1 d . . . . .
N1_2 N 0.45287(11) 0.54530(11) 0.82732(7) 0.0183(3) Uani 1 1 d . . . . .
N2_2 N 0.40138(11) 0.49395(11) 0.88401(7) 0.0210(3) Uani 1 1 d . . . . .
N3_2 N 0.44541(11) 0.38709(11) 0.88180(8) 0.0221(3) Uani 1 1 d . . . . .
N4_2 N 0.52744(11) 0.36756(11) 0.82224(8) 0.0202(3) Uani 1 1 d . . . . .
C1_2 C 0.53266(13) 0.46607(13) 0.78948(9) 0.0195(3) Uani 1 1 d . . . . .
C2_2 C 0.59140(13) 0.25592(13) 0.80327(10) 0.0215(3) Uani 1 1 d . . . . .
C3_2 C 0.61157(15) 0.24154(15) 0.72851(10) 0.0279(4) Uani 1 1 d . . . . .
H3_2 H 0.584527 0.304600 0.690250 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.67219(16) 0.13284(15) 0.71092(11) 0.0326(4) Uani 1 1 d . . . . .
H4_2 H 0.687160 0.121236 0.660056 0.039 Uiso 1 1 calc R U . . .
C5_2 C 0.71087(15) 0.04151(15) 0.76681(12) 0.0323(4) Uani 1 1 d . . . . .
H5_2 H 0.752295 -0.032536 0.754232 0.039 Uiso 1 1 calc R U . . .
C6_2 C 0.68956(15) 0.05741(15) 0.84107(11) 0.0310(4) Uani 1 1 d . . . . .
H6_2 H 0.715664 -0.005893 0.879256 0.037 Uiso 1 1 calc R U . . .
C7_2 C 0.63005(14) 0.16565(14) 0.86012(10) 0.0261(4) Uani 1 1 d . . . . .
H7_2 H 0.616300 0.177280 0.910970 0.031 Uiso 1 1 calc R U . . .
S1_3 S 0.44056(3) 0.74231(3) 0.88090(2) 0.01854(9) Uani 1 1 d . . . . .
N1_3 N 0.63495(11) 0.65717(11) 0.79514(7) 0.0182(3) Uani 1 1 d . . . . .
N2_3 N 0.75262(11) 0.62606(12) 0.79310(7) 0.0217(3) Uani 1 1 d . . . . .
N3_3 N 0.77950(11) 0.64799(12) 0.85215(8) 0.0229(3) Uani 1 1 d . . . . .
N4_3 N 0.67664(11) 0.69426(11) 0.89459(7) 0.0200(3) Uani 1 1 d . . . . .
C1_3 C 0.58692(13) 0.69861(13) 0.85902(9) 0.0185(3) Uani 1 1 d . . . . .
C2_3 C 0.68088(14) 0.72978(14) 0.96356(9) 0.0217(3) Uani 1 1 d . . . . .
C3_3 C 0.77599(15) 0.66701(16) 1.00683(10) 0.0270(4) Uani 1 1 d . . . . .
H3_3 H 0.835555 0.599821 0.992106 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.78277(16) 0.70390(17) 1.07194(10) 0.0316(4) Uani 1 1 d . . . . .
H4_3 H 0.847508 0.661889 1.102140 0.038 Uiso 1 1 calc R U . . .
C5_3 C 0.69545(16) 0.80180(17) 1.09310(10) 0.0314(4) Uani 1 1 d . . . . .
H5_3 H 0.700365 0.826755 1.137792 0.038 Uiso 1 1 calc R U . . .
C6_3 C 0.60115(16) 0.86327(16) 1.04929(10) 0.0308(4) Uani 1 1 d . . . . .
H6_3 H 0.541546 0.930343 1.064136 0.037 Uiso 1 1 calc R U . . .
C7_3 C 0.59268(15) 0.82788(14) 0.98366(10) 0.0262(4) Uani 1 1 d . . . . .
H7_3 H 0.528011 0.869973 0.953419 0.031 Uiso 1 1 calc R U . . .
N1_4 N 0.19429(11) 0.74423(11) 0.84029(7) 0.0181(3) Uani 1 1 d . . . . .
C1_4 C 0.28249(13) 0.74013(13) 0.77472(8) 0.0185(3) Uani 1 1 d . . . . .
H1_4 H 0.270120 0.820564 0.755657 0.022 Uiso 1 1 calc R U . . .
C2_4 C 0.23818(14) 0.69941(14) 0.71333(9) 0.0227(3) Uani 1 1 d . . . . .
C3_4 C 0.10722(14) 0.73493(14) 0.73552(9) 0.0227(3) Uani 1 1 d . . . . .
H3A_4 H 0.063067 0.814301 0.713520 0.027 Uiso 1 1 calc R U . . .
H3B_4 H 0.076883 0.686027 0.717117 0.027 Uiso 1 1 calc R U . . .
C4_4 C 0.09329(13) 0.72265(13) 0.82068(9) 0.0207(3) Uani 1 1 d . . . . .
C5_4 C 0.29603(14) 0.57189(15) 0.70815(10) 0.0280(4) Uani 1 1 d . . . . .
H5A_4 H 0.253035 0.553750 0.674789 0.042 Uiso 1 1 calc R U . . .
H5B_4 H 0.294614 0.528771 0.758007 0.042 Uiso 1 1 calc R U . . .
H5C_4 H 0.377243 0.552057 0.688358 0.042 Uiso 1 1 calc R U . . .
C6_4 C 0.25453(16) 0.76134(17) 0.63644(10) 0.0310(4) Uani 1 1 d . . . . .
H6A_4 H 0.337982 0.743715 0.624450 0.046 Uiso 1 1 calc R U . . .
H6B_4 H 0.212351 0.843028 0.636230 0.046 Uiso 1 1 calc R U . . .
H6C_4 H 0.223784 0.737224 0.599047 0.046 Uiso 1 1 calc R U . . .
C7_4 C 0.10012(14) 0.60368(14) 0.85535(10) 0.0246(3) Uani 1 1 d . . . . .
H7A_4 H 0.047506 0.584515 0.830434 0.037 Uiso 1 1 calc R U . . .
H7B_4 H 0.076671 0.602664 0.908768 0.037 Uiso 1 1 calc R U . . .
H7C_4 H 0.180511 0.548233 0.848895 0.037 Uiso 1 1 calc R U . . .
C8_4 C -0.02630(13) 0.80733(14) 0.84619(10) 0.0239(3) Uani 1 1 d . . . . .
H8A_4 H -0.088110 0.788191 0.832429 0.036 Uiso 1 1 calc R U . . .
H8B_4 H -0.036851 0.883819 0.821892 0.036 Uiso 1 1 calc R U . . .
H8C_4 H -0.030418 0.804144 0.900553 0.036 Uiso 1 1 calc R U . . .
C9_4 C 0.17291(13) 0.82452(13) 0.89049(9) 0.0185(3) Uani 1 1 d . . . . .
C10_4 C 0.18425(13) 0.78360(14) 0.96787(9) 0.0206(3) Uani 1 1 d . . . . .
C11_4 C 0.17127(14) 0.85753(15) 1.01773(9) 0.0253(3) Uani 1 1 d . . . . .
H11_4 H 0.178156 0.829690 1.069592 0.030 Uiso 1 1 calc R U . . .
C12_4 C 0.14865(15) 0.97010(15) 0.99327(10) 0.0280(4) Uani 1 1 d . . . . .
H12_4 H 0.143791 1.018491 1.027592 0.034 Uiso 1 1 calc R U . . .
C13_4 C 0.13314(14) 1.01173(14) 0.91839(10) 0.0247(3) Uani 1 1 d . . . . .
H13_4 H 0.116749 1.089500 0.901766 0.030 Uiso 1 1 calc R U . . .
C14_4 C 0.14095(13) 0.94241(13) 0.86638(9) 0.0205(3) Uani 1 1 d . . . . .
C15_4 C 0.20648(14) 0.66140(14) 1.00027(9) 0.0225(3) Uani 1 1 d . . . . .
H15_4 H 0.221969 0.617668 0.957796 0.027 Uiso 1 1 calc R U . . .
C16_4 C 0.31198(15) 0.60564(15) 1.04878(10) 0.0288(4) Uani 1 1 d . . . . .
H16A_4 H 0.380160 0.614898 1.020639 0.043 Uiso 1 1 calc R U . . .
H16B_4 H 0.328702 0.524894 1.062778 0.043 Uiso 1 1 calc R U . . .
H16C_4 H 0.294683 0.641383 1.094023 0.043 Uiso 1 1 calc R U . . .
C17_4 C 0.09720(15) 0.65551(15) 1.04640(10) 0.0277(4) Uani 1 1 d . . . . .
H17A_4 H 0.029757 0.690827 1.015152 0.042 Uiso 1 1 calc R U . . .
H17B_4 H 0.082051 0.695701 1.089394 0.042 Uiso 1 1 calc R U . . .
H17C_4 H 0.110124 0.576241 1.064046 0.042 Uiso 1 1 calc R U . . .
C18_4 C 0.10899(14) 1.00217(13) 0.78739(9) 0.0212(3) Uani 1 1 d . . . . .
H18_4 H 0.115467 0.944471 0.756125 0.025 Uiso 1 1 calc R U . . .
C19_4 C 0.19229(15) 1.05908(15) 0.75212(10) 0.0273(4) Uani 1 1 d . . . . .
H19A_4 H 0.176477 1.087666 0.699348 0.041 Uiso 1 1 calc R U . . .
H19B_4 H 0.273361 1.003839 0.756028 0.041 Uiso 1 1 calc R U . . .
H19C_4 H 0.180253 1.122084 0.778452 0.041 Uiso 1 1 calc R U . . .
C20_4 C -0.01736(15) 1.09213(14) 0.78637(10) 0.0267(4) Uani 1 1 d . . . . .
H20A_4 H -0.037826 1.123454 0.734532 0.040 Uiso 1 1 calc R U . . .
H20B_4 H -0.023615 1.152882 0.813148 0.040 Uiso 1 1 calc R U . . .
H20C_4 H -0.071016 1.057307 0.810796 0.040 Uiso 1 1 calc R U . . .
N1_5 N 0.70308(11) 0.68448(11) 0.62114(7) 0.0188(3) Uani 1 1 d . . . . .
C1_5 C 0.57723(13) 0.72923(13) 0.65246(8) 0.0183(3) Uani 1 1 d . . . . .
H1_5 H 0.530801 0.717918 0.616350 0.022 Uiso 1 1 calc R U . . .
C2_5 C 0.54007(14) 0.86068(13) 0.64499(9) 0.0209(3) Uani 1 1 d . . . . .
C3_5 C 0.62978(14) 0.88361(13) 0.58596(9) 0.0227(3) Uani 1 1 d . . . . .
H3A_5 H 0.600535 0.900354 0.535363 0.027 Uiso 1 1 calc R U . . .
H3B_5 H 0.643106 0.949470 0.595208 0.027 Uiso 1 1 calc R U . . .
C4_5 C 0.74401(14) 0.77765(14) 0.59166(9) 0.0219(3) Uani 1 1 d . . . . .
C5_5 C 0.54075(15) 0.90291(14) 0.71793(9) 0.0243(3) Uani 1 1 d . . . . .
H5A_5 H 0.520472 0.984612 0.708193 0.036 Uiso 1 1 calc R U . . .
H5B_5 H 0.618829 0.864154 0.737494 0.036 Uiso 1 1 calc R U . . .
H5C_5 H 0.483373 0.886925 0.754709 0.036 Uiso 1 1 calc R U . . .
C6_5 C 0.41723(14) 0.92512(14) 0.61631(10) 0.0256(3) Uani 1 1 d . . . . .
H6A_5 H 0.398104 1.006580 0.609236 0.038 Uiso 1 1 calc R U . . .
H6B_5 H 0.360364 0.907679 0.652783 0.038 Uiso 1 1 calc R U . . .
H6C_5 H 0.414544 0.902395 0.568524 0.038 Uiso 1 1 calc R U . . .
C7_5 C 0.82629(15) 0.78456(15) 0.64441(10) 0.0262(4) Uani 1 1 d . . . . .
H7A_5 H 0.902141 0.720607 0.641723 0.039 Uiso 1 1 calc R U . . .
H7B_5 H 0.791997 0.781882 0.695766 0.039 Uiso 1 1 calc R U . . .
H7C_5 H 0.837192 0.855579 0.629383 0.039 Uiso 1 1 calc R U . . .
C8_5 C 0.81042(15) 0.76400(15) 0.51488(9) 0.0267(4) Uani 1 1 d . . . . .
H8A_5 H 0.758210 0.766843 0.478228 0.040 Uiso 1 1 calc R U . . .
H8B_5 H 0.877761 0.691111 0.518232 0.040 Uiso 1 1 calc R U . . .
H8C_5 H 0.837680 0.825348 0.499181 0.040 Uiso 1 1 calc R U . . .
C9_5 C 0.74362(13) 0.58589(13) 0.58378(8) 0.0189(3) Uani 1 1 d . . . . .
C10_5 C 0.84368(13) 0.49017(13) 0.60926(9) 0.0204(3) Uani 1 1 d . . . . .
C11_5 C 0.87599(14) 0.38967(14) 0.57990(9) 0.0243(3) Uani 1 1 d . . . . .
H11_5 H 0.942562 0.325463 0.597562 0.029 Uiso 1 1 calc R U . . .
C12_5 C 0.81355(15) 0.38146(14) 0.52590(9) 0.0257(3) Uani 1 1 d . . . . .
H12_5 H 0.833869 0.311270 0.508729 0.031 Uiso 1 1 calc R U . . .
C13_5 C 0.72089(14) 0.47689(14) 0.49708(9) 0.0240(3) Uani 1 1 d . . . . .
H13_5 H 0.679593 0.471959 0.458600 0.029 Uiso 1 1 calc R U . . .
C14_5 C 0.68643(13) 0.58030(14) 0.52306(9) 0.0210(3) Uani 1 1 d . . . . .
C15_5 C 0.92084(13) 0.49199(14) 0.66627(9) 0.0229(3) Uani 1 1 d . . . . .
H15_5 H 0.881144 0.565372 0.686497 0.027 Uiso 1 1 calc R U . . .
C16_5 C 0.94130(15) 0.39639(15) 0.73212(10) 0.0286(4) Uani 1 1 d . . . . .
H16A_5 H 0.865854 0.396633 0.754282 0.043 Uiso 1 1 calc R U . . .
H16B_5 H 0.983139 0.407510 0.769782 0.043 Uiso 1 1 calc R U . . .
H16C_5 H 0.988044 0.323725 0.714526 0.043 Uiso 1 1 calc R U . . .
C17_5 C 1.03909(15) 0.48687(16) 0.62868(10) 0.0302(4) Uani 1 1 d . . . . .
H17A_5 H 1.079784 0.415586 0.608273 0.045 Uiso 1 1 calc R U . . .
H17B_5 H 1.086755 0.491269 0.665607 0.045 Uiso 1 1 calc R U . . .
H17C_5 H 1.026275 0.550500 0.588127 0.045 Uiso 1 1 calc R U . . .
C18_5 C 0.58982(14) 0.68085(14) 0.48217(9) 0.0224(3) Uani 1 1 d . . . . .
H18_5 H 0.574100 0.749064 0.505832 0.027 Uiso 1 1 calc R U . . .
C19_5 C 0.47612(15) 0.66215(16) 0.48770(10) 0.0280(4) Uani 1 1 d . . . . .
H19A_5 H 0.412411 0.733054 0.469228 0.042 Uiso 1 1 calc R U . . .
H19B_5 H 0.457250 0.637425 0.539962 0.042 Uiso 1 1 calc R U . . .
H19C_5 H 0.485972 0.604023 0.457431 0.042 Uiso 1 1 calc R U . . .
C20_5 C 0.62623(15) 0.70490(15) 0.39885(9) 0.0276(4) Uani 1 1 d . . . . .
H20A_5 H 0.635555 0.641504 0.373731 0.041 Uiso 1 1 calc R U . . .
H20B_5 H 0.700522 0.714114 0.394483 0.041 Uiso 1 1 calc R U . . .
H20C_5 H 0.565744 0.774347 0.375407 0.041 Uiso 1 1 calc R U . . .
C1_6 C 0.0665(2) 0.9445(2) 0.44141(14) 0.0514(6) Uiso 1 1 d . . . . .
H1_6 H 0.112221 0.906531 0.401387 0.062 Uiso 1 1 calc R U . . .
C2_6 C 0.1186(2) 0.9723(2) 0.49282(14) 0.0534(6) Uiso 1 1 d . . . . .
H2_6 H 0.200539 0.953346 0.488055 0.064 Uiso 1 1 calc R U . . .
C3_6 C 0.0518(2) 1.0277(2) 0.55113(14) 0.0525(6) Uiso 1 1 d . . . . .
H3_6 H 0.088210 1.046579 0.586152 0.063 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_2 1.594(6) . ?
B1_1 C1_4 1.640(6) . ?
B1_1 B2_1 1.845(6) . ?
B1_1 S1_3 2.033(5) . ?
B2_1 N1_3 1.590(4) . ?
B2_1 C1_5 1.648(5) . ?
B2_1 S1_2 2.017(8) . ?
S1_2 C1_2 1.697(5) . ?
N1_2 C1_2 1.339(5) . ?
N1_2 N2_2 1.366(4) . ?
N2_2 N3_2 1.284(5) . ?
N3_2 N4_2 1.380(4) . ?
N4_2 C1_2 1.342(5) . ?
N4_2 C2_2 1.434(6) . ?
C2_2 C7_2 1.384(6) . ?
C2_2 C3_2 1.387(4) . ?
C3_2 C4_2 1.389(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.381(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.383(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.392(6) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
S1_3 C1_3 1.702(6) . ?
N1_3 C1_3 1.342(4) . ?
N1_3 N2_3 1.359(5) . ?
N2_3 N3_3 1.281(3) . ?
N3_3 N4_3 1.382(5) . ?
N4_3 C1_3 1.347(4) . ?
N4_3 C2_3 1.433(4) . ?
C2_3 C7_3 1.384(6) . ?
C2_3 C3_3 1.386(6) . ?
C3_3 C4_3 1.386(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.385(6) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.382(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.391(4) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
N1_4 C9_4 1.442(5) . ?
N1_4 C4_4 1.504(4) . ?
N1_4 C1_4 1.515(5) . ?
C1_4 C2_4 1.572(4) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C6_4 1.520(5) . ?
C2_4 C3_4 1.535(6) . ?
C2_4 C5_4 1.541(6) . ?
C3_4 C4_4 1.526(4) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C8_4 1.532(6) . ?
C4_4 C7_4 1.542(6) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 C10_4 1.417(4) . ?
C9_4 C14_4 1.424(6) . ?
C10_4 C11_4 1.396(4) . ?
C10_4 C15_4 1.522(6) . ?
C11_4 C12_4 1.379(6) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.380(4) . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.398(4) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C18_4 1.524(5) . ?
C15_4 C16_4 1.529(6) . ?
C15_4 C17_4 1.537(5) . ?
C15_4 H15_4 1.0000 . ?
C16_4 H16A_4 0.9800 . ?
C16_4 H16B_4 0.9800 . ?
C16_4 H16C_4 0.9800 . ?
C17_4 H17A_4 0.9800 . ?
C17_4 H17B_4 0.9800 . ?
C17_4 H17C_4 0.9800 . ?
C18_4 C19_4 1.534(5) . ?
C18_4 C20_4 1.540(6) . ?
C18_4 H18_4 1.0000 . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
N1_5 C9_5 1.445(5) . ?
N1_5 C4_5 1.498(5) . ?
N1_5 C1_5 1.516(6) . ?
C1_5 C2_5 1.573(6) . ?
C1_5 H1_5 1.0000 . ?
C2_5 C6_5 1.530(6) . ?
C2_5 C5_5 1.534(4) . ?
C2_5 C3_5 1.538(5) . ?
C3_5 C4_5 1.532(7) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C8_5 1.536(5) . ?
C4_5 C7_5 1.537(4) . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 C10_5 1.417(6) . ?
C9_5 C14_5 1.422(4) . ?
C10_5 C11_5 1.397(5) . ?
C10_5 C15_5 1.518(4) . ?
C11_5 C12_5 1.379(4) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.384(6) . ?
C12_5 H12_5 0.9500 . ?
C13_5 C14_5 1.397(5) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C18_5 1.524(7) . ?
C15_5 C16_5 1.529(6) . ?
C15_5 C17_5 1.534(5) . ?
C15_5 H15_5 1.0000 . ?
C16_5 H16A_5 0.9800 . ?
C16_5 H16B_5 0.9800 . ?
C16_5 H16C_5 0.9800 . ?
C17_5 H17A_5 0.9800 . ?
C17_5 H17B_5 0.9800 . ?
C17_5 H17C_5 0.9800 . ?
C18_5 C19_5 1.532(5) . ?
C18_5 C20_5 1.543(4) . ?
C18_5 H18_5 1.0000 . ?
C19_5 H19A_5 0.9800 . ?
C19_5 H19B_5 0.9800 . ?
C19_5 H19C_5 0.9800 . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C1_6 C3_6 1.371(6) 2_576 ?
C1_6 C2_6 1.385(5) . ?
C1_6 H1_6 0.9500 . ?
C2_6 C3_6 1.385(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 H3_6 0.9500 . ?

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
N1_2 B1_1 C1_4 111.6(3) . . ?
N1_2 B1_1 B2_1 98.8(3) . . ?
C1_4 B1_1 B2_1 130.1(2) . . ?
N1_2 B1_1 S1_3 103.7(3) . . ?
C1_4 B1_1 S1_3 106.7(3) . . ?
B2_1 B1_1 S1_3 103.0(2) . . ?
N1_3 B2_1 C1_5 111.9(2) . . ?
N1_3 B2_1 B1_1 98.4(2) . . ?
C1_5 B2_1 B1_1 132.3(2) . . ?
N1_3 B2_1 S1_2 104.1(3) . . ?
C1_5 B2_1 S1_2 104.1(3) . . ?
B1_1 B2_1 S1_2 103.0(3) . . ?
C1_2 S1_2 B2_1 91.1(3) . . ?
C1_2 N1_2 N2_2 108.7(3) . . ?
C1_2 N1_2 B1_1 118.8(3) . . ?
N2_2 N1_2 B1_1 131.7(2) . . ?
N3_2 N2_2 N1_2 109.2(3) . . ?
N2_2 N3_2 N4_2 107.2(3) . . ?
C1_2 N4_2 N3_2 109.1(3) . . ?
C1_2 N4_2 C2_2 129.7(2) . . ?
N3_2 N4_2 C2_2 121.3(3) . . ?
N1_2 C1_2 N4_2 105.9(3) . . ?
N1_2 C1_2 S1_2 122.4(3) . . ?
N4_2 C1_2 S1_2 131.7(2) . . ?
C7_2 C2_2 C3_2 122.0(3) . . ?
C7_2 C2_2 N4_2 119.0(3) . . ?
C3_2 C2_2 N4_2 119.0(3) . . ?
C2_2 C3_2 C4_2 118.5(3) . . ?
C2_2 C3_2 H3_2 120.8 . . ?
C4_2 C3_2 H3_2 120.8 . . ?
C5_2 C4_2 C3_2 120.5(3) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 120.3(3) . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C7_2 120.3(3) . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C7_2 C6_2 H6_2 119.8 . . ?
C2_2 C7_2 C6_2 118.5(3) . . ?
C2_2 C7_2 H7_2 120.8 . . ?
C6_2 C7_2 H7_2 120.8 . . ?
C1_3 S1_3 B1_1 91.0(3) . . ?
C1_3 N1_3 N2_3 109.0(3) . . ?
C1_3 N1_3 B2_1 120.3(2) . . ?
N2_3 N1_3 B2_1 130.4(2) . . ?
N3_3 N2_3 N1_3 109.4(3) . . ?
N2_3 N3_3 N4_3 107.1(3) . . ?
C1_3 N4_3 N3_3 109.1(3) . . ?
C1_3 N4_3 C2_3 132.0(2) . . ?
N3_3 N4_3 C2_3 118.9(2) . . ?
N1_3 C1_3 N4_3 105.4(3) . . ?
N1_3 C1_3 S1_3 121.5(2) . . ?
N4_3 C1_3 S1_3 133.1(2) . . ?
C7_3 C2_3 C3_3 121.8(3) . . ?
C7_3 C2_3 N4_3 119.3(3) . . ?
C3_3 C2_3 N4_3 118.8(3) . . ?
C2_3 C3_3 C4_3 118.9(3) . . ?
C2_3 C3_3 H3_3 120.5 . . ?
C4_3 C3_3 H3_3 120.5 . . ?
C5_3 C4_3 C3_3 120.2(3) . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C6_3 C5_3 C4_3 120.1(3) . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C7_3 120.7(3) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C7_3 C6_3 H6_3 119.7 . . ?
C2_3 C7_3 C6_3 118.3(3) . . ?
C2_3 C7_3 H7_3 120.8 . . ?
C6_3 C7_3 H7_3 120.8 . . ?
C9_4 N1_4 C4_4 119.1(2) . . ?
C9_4 N1_4 C1_4 118.3(2) . . ?
C4_4 N1_4 C1_4 112.0(2) . . ?
N1_4 C1_4 C2_4 104.0(2) . . ?
N1_4 C1_4 B1_1 115.9(3) . . ?
C2_4 C1_4 B1_1 118.4(3) . . ?
N1_4 C1_4 H1_4 105.9 . . ?
C2_4 C1_4 H1_4 105.9 . . ?
B1_1 C1_4 H1_4 105.9 . . ?
C6_4 C2_4 C3_4 109.8(3) . . ?
C6_4 C2_4 C5_4 107.1(3) . . ?
C3_4 C2_4 C5_4 110.3(3) . . ?
C6_4 C2_4 C1_4 110.4(2) . . ?
C3_4 C2_4 C1_4 102.9(3) . . ?
C5_4 C2_4 C1_4 116.3(3) . . ?
C4_4 C3_4 C2_4 107.4(3) . . ?
C4_4 C3_4 H3A_4 110.2 . . ?
C2_4 C3_4 H3A_4 110.2 . . ?
C4_4 C3_4 H3B_4 110.2 . . ?
C2_4 C3_4 H3B_4 110.2 . . ?
H3A_4 C3_4 H3B_4 108.5 . . ?
N1_4 C4_4 C3_4 102.5(2) . . ?
N1_4 C4_4 C8_4 113.4(3) . . ?
C3_4 C4_4 C8_4 110.6(3) . . ?
N1_4 C4_4 C7_4 112.0(3) . . ?
C3_4 C4_4 C7_4 111.5(3) . . ?
C8_4 C4_4 C7_4 106.9(3) . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_4 C6_4 H6A_4 109.5 . . ?
C2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C10_4 C9_4 C14_4 118.5(3) . . ?
C10_4 C9_4 N1_4 118.1(3) . . ?
C14_4 C9_4 N1_4 123.5(3) . . ?
C11_4 C10_4 C9_4 119.8(3) . . ?
C11_4 C10_4 C15_4 117.6(3) . . ?
C9_4 C10_4 C15_4 122.6(3) . . ?
C12_4 C11_4 C10_4 121.4(3) . . ?
C12_4 C11_4 H11_4 119.3 . . ?
C10_4 C11_4 H11_4 119.3 . . ?
C11_4 C12_4 C13_4 119.3(3) . . ?
C11_4 C12_4 H12_4 120.3 . . ?
C13_4 C12_4 H12_4 120.3 . . ?
C12_4 C13_4 C14_4 121.7(3) . . ?
C12_4 C13_4 H13_4 119.1 . . ?
C14_4 C13_4 H13_4 119.1 . . ?
C13_4 C14_4 C9_4 119.1(3) . . ?
C13_4 C14_4 C18_4 115.9(3) . . ?
C9_4 C14_4 C18_4 125.0(3) . . ?
C10_4 C15_4 C16_4 112.7(3) . . ?
C10_4 C15_4 C17_4 109.9(3) . . ?
C16_4 C15_4 C17_4 109.5(3) . . ?
C10_4 C15_4 H15_4 108.2 . . ?
C16_4 C15_4 H15_4 108.2 . . ?
C17_4 C15_4 H15_4 108.2 . . ?
C15_4 C16_4 H16A_4 109.5 . . ?
C15_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
C15_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
C15_4 C17_4 H17A_4 109.5 . . ?
C15_4 C17_4 H17B_4 109.5 . . ?
H17A_4 C17_4 H17B_4 109.5 . . ?
C15_4 C17_4 H17C_4 109.5 . . ?
H17A_4 C17_4 H17C_4 109.5 . . ?
H17B_4 C17_4 H17C_4 109.5 . . ?
C14_4 C18_4 C19_4 111.4(2) . . ?
C14_4 C18_4 C20_4 111.5(3) . . ?
C19_4 C18_4 C20_4 108.8(3) . . ?
C14_4 C18_4 H18_4 108.3 . . ?
C19_4 C18_4 H18_4 108.3 . . ?
C20_4 C18_4 H18_4 108.3 . . ?
C18_4 C19_4 H19A_4 109.5 . . ?
C18_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C18_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
C18_4 C20_4 H20A_4 109.5 . . ?
C18_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C18_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
C9_5 N1_5 C4_5 119.7(2) . . ?
C9_5 N1_5 C1_5 117.9(3) . . ?
C4_5 N1_5 C1_5 112.1(3) . . ?
N1_5 C1_5 C2_5 104.6(3) . . ?
N1_5 C1_5 B2_1 114.4(3) . . ?
C2_5 C1_5 B2_1 118.9(3) . . ?
N1_5 C1_5 H1_5 106.0 . . ?
C2_5 C1_5 H1_5 106.0 . . ?
B2_1 C1_5 H1_5 106.0 . . ?
C6_5 C2_5 C5_5 107.3(3) . . ?
C6_5 C2_5 C3_5 109.4(3) . . ?
C5_5 C2_5 C3_5 111.0(2) . . ?
C6_5 C2_5 C1_5 111.1(3) . . ?
C5_5 C2_5 C1_5 114.4(3) . . ?
C3_5 C2_5 C1_5 103.7(3) . . ?
C4_5 C3_5 C2_5 107.8(3) . . ?
C4_5 C3_5 H3A_5 110.1 . . ?
C2_5 C3_5 H3A_5 110.1 . . ?
C4_5 C3_5 H3B_5 110.1 . . ?
C2_5 C3_5 H3B_5 110.1 . . ?
H3A_5 C3_5 H3B_5 108.5 . . ?
N1_5 C4_5 C3_5 103.1(3) . . ?
N1_5 C4_5 C8_5 112.9(3) . . ?
C3_5 C4_5 C8_5 110.6(3) . . ?
N1_5 C4_5 C7_5 111.9(3) . . ?
C3_5 C4_5 C7_5 111.6(3) . . ?
C8_5 C4_5 C7_5 106.8(2) . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C2_5 C6_5 H6A_5 109.5 . . ?
C2_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C2_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C4_5 C7_5 H7A_5 109.5 . . ?
C4_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C4_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C10_5 C9_5 C14_5 118.5(3) . . ?
C10_5 C9_5 N1_5 118.7(3) . . ?
C14_5 C9_5 N1_5 122.7(3) . . ?
C11_5 C10_5 C9_5 119.5(3) . . ?
C11_5 C10_5 C15_5 117.6(3) . . ?
C9_5 C10_5 C15_5 122.9(3) . . ?
C12_5 C11_5 C10_5 121.6(3) . . ?
C12_5 C11_5 H11_5 119.2 . . ?
C10_5 C11_5 H11_5 119.2 . . ?
C11_5 C12_5 C13_5 119.1(3) . . ?
C11_5 C12_5 H12_5 120.5 . . ?
C13_5 C12_5 H12_5 120.5 . . ?
C12_5 C13_5 C14_5 121.8(3) . . ?
C12_5 C13_5 H13_5 119.1 . . ?
C14_5 C13_5 H13_5 119.1 . . ?
C13_5 C14_5 C9_5 119.0(3) . . ?
C13_5 C14_5 C18_5 116.4(3) . . ?
C9_5 C14_5 C18_5 124.6(3) . . ?
C10_5 C15_5 C16_5 113.4(3) . . ?
C10_5 C15_5 C17_5 110.3(2) . . ?
C16_5 C15_5 C17_5 109.4(3) . . ?
C10_5 C15_5 H15_5 107.9 . . ?
C16_5 C15_5 H15_5 107.9 . . ?
C17_5 C15_5 H15_5 107.9 . . ?
C15_5 C16_5 H16A_5 109.5 . . ?
C15_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
C15_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?
C15_5 C17_5 H17A_5 109.5 . . ?
C15_5 C17_5 H17B_5 109.5 . . ?
H17A_5 C17_5 H17B_5 109.5 . . ?
C15_5 C17_5 H17C_5 109.5 . . ?
H17A_5 C17_5 H17C_5 109.5 . . ?
H17B_5 C17_5 H17C_5 109.5 . . ?
C14_5 C18_5 C19_5 111.7(3) . . ?
C14_5 C18_5 C20_5 111.5(3) . . ?
C19_5 C18_5 C20_5 108.6(2) . . ?
C14_5 C18_5 H18_5 108.3 . . ?
C19_5 C18_5 H18_5 108.3 . . ?
C20_5 C18_5 H18_5 108.3 . . ?
C18_5 C19_5 H19A_5 109.5 . . ?
C18_5 C19_5 H19B_5 109.5 . . ?
H19A_5 C19_5 H19B_5 109.5 . . ?
C18_5 C19_5 H19C_5 109.5 . . ?
H19A_5 C19_5 H19C_5 109.5 . . ?
H19B_5 C19_5 H19C_5 109.5 . . ?
C18_5 C20_5 H20A_5 109.5 . . ?
C18_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C18_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
C3_6 C1_6 C2_6 119.3(3) 2_576 . ?
C3_6 C1_6 H1_6 120.3 2_576 . ?
C2_6 C1_6 H1_6 120.3 . . ?
C3_6 C2_6 C1_6 120.3(3) . . ?
C3_6 C2_6 H2_6 119.9 . . ?
C1_6 C2_6 H2_6 119.9 . . ?
C1_6 C3_6 C2_6 120.4(3) 2_576 . ?
C1_6 C3_6 H3_6 119.8 2_576 . ?
C2_6 C3_6 H3_6 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_2 B1_1 B2_1 N1_3 -83.7(3) . . . . ?
C1_4 B1_1 B2_1 N1_3 148.1(2) . . . . ?
S1_3 B1_1 B2_1 N1_3 22.61(15) . . . . ?
N1_2 B1_1 B2_1 C1_5 146.2(2) . . . . ?
C1_4 B1_1 B2_1 C1_5 18.0(3) . . . . ?
S1_3 B1_1 B2_1 C1_5 -107.5(3) . . . . ?
N1_2 B1_1 B2_1 S1_2 22.93(15) . . . . ?
C1_4 B1_1 B2_1 S1_2 -105.2(3) . . . . ?
S1_3 B1_1 B2_1 S1_2 129.3(2) . . . . ?
C1_4 B1_1 N1_2 C1_2 117.7(2) . . . . ?
B2_1 B1_1 N1_2 C1_2 -22.05(19) . . . . ?
S1_3 B1_1 N1_2 C1_2 -127.9(2) . . . . ?
C1_4 B1_1 N1_2 N2_2 -50.6(3) . . . . ?
B2_1 B1_1 N1_2 N2_2 169.70(15) . . . . ?
S1_3 B1_1 N1_2 N2_2 63.9(3) . . . . ?
C1_2 N1_2 N2_2 N3_2 -0.73(17) . . . . ?
B1_1 N1_2 N2_2 N3_2 168.42(15) . . . . ?
N1_2 N2_2 N3_2 N4_2 -0.18(16) . . . . ?
N2_2 N3_2 N4_2 C1_2 1.02(17) . . . . ?
N2_2 N3_2 N4_2 C2_2 -178.65(13) . . . . ?
N2_2 N1_2 C1_2 N4_2 1.33(17) . . . . ?
B1_1 N1_2 C1_2 N4_2 -169.44(13) . . . . ?
N2_2 N1_2 C1_2 S1_2 -179.31(11) . . . . ?
B1_1 N1_2 C1_2 S1_2 9.9(2) . . . . ?
N3_2 N4_2 C1_2 N1_2 -1.44(17) . . . . ?
C2_2 N4_2 C1_2 N1_2 178.20(15) . . . . ?
N3_2 N4_2 C1_2 S1_2 179.28(12) . . . . ?
C2_2 N4_2 C1_2 S1_2 -1.1(3) . . . . ?
B2_1 S1_2 C1_2 N1_2 7.15(14) . . . . ?
B2_1 S1_2 C1_2 N4_2 -173.67(16) . . . . ?
C1_2 N4_2 C2_2 C7_2 140.6(2) . . . . ?
N3_2 N4_2 C2_2 C7_2 -39.8(3) . . . . ?
C1_2 N4_2 C2_2 C3_2 -40.1(3) . . . . ?
N3_2 N4_2 C2_2 C3_2 139.5(2) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.2(3) . . . . ?
N4_2 C2_2 C3_2 C4_2 -179.12(15) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.7(3) . . . . ?
C3_2 C2_2 C7_2 C6_2 -0.8(2) . . . . ?
N4_2 C2_2 C7_2 C6_2 178.46(14) . . . . ?
C5_2 C6_2 C7_2 C2_2 1.1(3) . . . . ?
C1_5 B2_1 N1_3 C1_3 122.3(3) . . . . ?
B1_1 B2_1 N1_3 C1_3 -20.2(2) . . . . ?
S1_2 B2_1 N1_3 C1_3 -126.0(3) . . . . ?
C1_5 B2_1 N1_3 N2_3 -51.8(3) . . . . ?
B1_1 B2_1 N1_3 N2_3 165.72(16) . . . . ?
S1_2 B2_1 N1_3 N2_3 60.0(3) . . . . ?
C1_3 N1_3 N2_3 N3_3 -1.04(18) . . . . ?
B2_1 N1_3 N2_3 N3_3 173.57(15) . . . . ?
N1_3 N2_3 N3_3 N4_3 0.38(17) . . . . ?
N2_3 N3_3 N4_3 C1_3 0.41(17) . . . . ?
N2_3 N3_3 N4_3 C2_3 -178.37(14) . . . . ?
N2_3 N1_3 C1_3 N4_3 1.24(17) . . . . ?
B2_1 N1_3 C1_3 N4_3 -174.00(13) . . . . ?
N2_3 N1_3 C1_3 S1_3 -178.26(11) . . . . ?
B2_1 N1_3 C1_3 S1_3 6.5(2) . . . . ?
N3_3 N4_3 C1_3 N1_3 -1.02(17) . . . . ?
C2_3 N4_3 C1_3 N1_3 177.54(16) . . . . ?
N3_3 N4_3 C1_3 S1_3 178.41(13) . . . . ?
C2_3 N4_3 C1_3 S1_3 -3.0(3) . . . . ?
B1_1 S1_3 C1_3 N1_3 9.82(14) . . . . ?
B1_1 S1_3 C1_3 N4_3 -169.53(17) . . . . ?
C1_3 N4_3 C2_3 C7_3 -37.2(3) . . . . ?
N3_3 N4_3 C2_3 C7_3 141.3(2) . . . . ?
C1_3 N4_3 C2_3 C3_3 145.4(2) . . . . ?
N3_3 N4_3 C2_3 C3_3 -36.2(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 -0.1(3) . . . . ?
N4_3 C2_3 C3_3 C4_3 177.26(15) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.1(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.1(3) . . . . ?
C4_3 C5_3 C6_3 C7_3 0.0(3) . . . . ?
C3_3 C2_3 C7_3 C6_3 0.0(3) . . . . ?
N4_3 C2_3 C7_3 C6_3 -177.34(15) . . . . ?
C5_3 C6_3 C7_3 C2_3 0.0(3) . . . . ?
C9_4 N1_4 C1_4 C2_4 -150.95(18) . . . . ?
C4_4 N1_4 C1_4 C2_4 -6.64(16) . . . . ?
C9_4 N1_4 C1_4 B1_1 77.4(3) . . . . ?
C4_4 N1_4 C1_4 B1_1 -138.3(2) . . . . ?
N1_2 B1_1 C1_4 N1_4 61.7(3) . . . . ?
B2_1 B1_1 C1_4 N1_4 -174.99(13) . . . . ?
S1_3 B1_1 C1_4 N1_4 -50.9(2) . . . . ?
N1_2 B1_1 C1_4 C2_4 -62.9(3) . . . . ?
B2_1 B1_1 C1_4 C2_4 60.4(3) . . . . ?
S1_3 B1_1 C1_4 C2_4 -175.49(11) . . . . ?
N1_4 C1_4 C2_4 C6_4 141.3(2) . . . . ?
B1_1 C1_4 C2_4 C6_4 -88.5(3) . . . . ?
N1_4 C1_4 C2_4 C3_4 24.2(2) . . . . ?
B1_1 C1_4 C2_4 C3_4 154.46(19) . . . . ?
N1_4 C1_4 C2_4 C5_4 -96.4(3) . . . . ?
B1_1 C1_4 C2_4 C5_4 33.8(3) . . . . ?
C6_4 C2_4 C3_4 C4_4 -151.73(18) . . . . ?
C5_4 C2_4 C3_4 C4_4 90.5(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -34.2(2) . . . . ?
C9_4 N1_4 C4_4 C3_4 130.1(3) . . . . ?
C1_4 N1_4 C4_4 C3_4 -13.88(17) . . . . ?
C9_4 N1_4 C4_4 C8_4 10.9(2) . . . . ?
C1_4 N1_4 C4_4 C8_4 -133.1(3) . . . . ?
C9_4 N1_4 C4_4 C7_4 -110.3(3) . . . . ?
C1_4 N1_4 C4_4 C7_4 105.7(3) . . . . ?
C2_4 C3_4 C4_4 N1_4 29.8(2) . . . . ?
C2_4 C3_4 C4_4 C8_4 151.08(19) . . . . ?
C2_4 C3_4 C4_4 C7_4 -90.2(3) . . . . ?
C4_4 N1_4 C9_4 C10_4 92.0(3) . . . . ?
C1_4 N1_4 C9_4 C10_4 -126.2(3) . . . . ?
C4_4 N1_4 C9_4 C14_4 -87.9(3) . . . . ?
C1_4 N1_4 C9_4 C14_4 53.9(3) . . . . ?
C14_4 C9_4 C10_4 C11_4 -4.0(2) . . . . ?
N1_4 C9_4 C10_4 C11_4 176.11(14) . . . . ?
C14_4 C9_4 C10_4 C15_4 173.97(14) . . . . ?
N1_4 C9_4 C10_4 C15_4 -5.9(2) . . . . ?
C9_4 C10_4 C11_4 C12_4 -0.7(2) . . . . ?
C15_4 C10_4 C11_4 C12_4 -178.72(15) . . . . ?
C10_4 C11_4 C12_4 C13_4 3.0(3) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.7(3) . . . . ?
C12_4 C13_4 C14_4 C9_4 -4.0(2) . . . . ?
C12_4 C13_4 C14_4 C18_4 173.65(15) . . . . ?
C10_4 C9_4 C14_4 C13_4 6.2(2) . . . . ?
N1_4 C9_4 C14_4 C13_4 -173.86(14) . . . . ?
C10_4 C9_4 C14_4 C18_4 -171.21(14) . . . . ?
N1_4 C9_4 C14_4 C18_4 8.7(2) . . . . ?
C11_4 C10_4 C15_4 C16_4 -54.7(3) . . . . ?
C9_4 C10_4 C15_4 C16_4 127.3(2) . . . . ?
C11_4 C10_4 C15_4 C17_4 67.9(3) . . . . ?
C9_4 C10_4 C15_4 C17_4 -110.1(3) . . . . ?
C13_4 C14_4 C18_4 C19_4 62.7(3) . . . . ?
C9_4 C14_4 C18_4 C19_4 -119.8(3) . . . . ?
C13_4 C14_4 C18_4 C20_4 -59.1(3) . . . . ?
C9_4 C14_4 C18_4 C20_4 118.4(3) . . . . ?
C9_5 N1_5 C1_5 C2_5 -147.93(18) . . . . ?
C4_5 N1_5 C1_5 C2_5 -2.90(16) . . . . ?
C9_5 N1_5 C1_5 B2_1 80.2(3) . . . . ?
C4_5 N1_5 C1_5 B2_1 -134.8(2) . . . . ?
N1_3 B2_1 C1_5 N1_5 56.6(3) . . . . ?
B1_1 B2_1 C1_5 N1_5 -178.01(14) . . . . ?
S1_2 B2_1 C1_5 N1_5 -55.2(3) . . . . ?
N1_3 B2_1 C1_5 C2_5 -68.0(3) . . . . ?
B1_1 B2_1 C1_5 C2_5 57.4(3) . . . . ?
S1_2 B2_1 C1_5 C2_5 -179.76(11) . . . . ?
N1_5 C1_5 C2_5 C6_5 136.9(2) . . . . ?
B2_1 C1_5 C2_5 C6_5 -93.8(3) . . . . ?
N1_5 C1_5 C2_5 C5_5 -101.4(3) . . . . ?
B2_1 C1_5 C2_5 C5_5 27.8(2) . . . . ?
N1_5 C1_5 C2_5 C3_5 19.59(17) . . . . ?
B2_1 C1_5 C2_5 C3_5 148.80(18) . . . . ?
C6_5 C2_5 C3_5 C4_5 -148.4(2) . . . . ?
C5_5 C2_5 C3_5 C4_5 93.5(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -29.8(2) . . . . ?
C9_5 N1_5 C4_5 C3_5 129.3(2) . . . . ?
C1_5 N1_5 C4_5 C3_5 -15.04(17) . . . . ?
C9_5 N1_5 C4_5 C8_5 9.9(2) . . . . ?
C1_5 N1_5 C4_5 C8_5 -134.4(2) . . . . ?
C9_5 N1_5 C4_5 C7_5 -110.7(3) . . . . ?
C1_5 N1_5 C4_5 C7_5 105.0(3) . . . . ?
C2_5 C3_5 C4_5 N1_5 27.80(18) . . . . ?
C2_5 C3_5 C4_5 C8_5 148.74(17) . . . . ?
C2_5 C3_5 C4_5 C7_5 -92.5(2) . . . . ?
C4_5 N1_5 C9_5 C10_5 93.3(3) . . . . ?
C1_5 N1_5 C9_5 C10_5 -124.4(3) . . . . ?
C4_5 N1_5 C9_5 C14_5 -87.5(3) . . . . ?
C1_5 N1_5 C9_5 C14_5 54.8(3) . . . . ?
C14_5 C9_5 C10_5 C11_5 -6.8(2) . . . . ?
N1_5 C9_5 C10_5 C11_5 172.44(14) . . . . ?
C14_5 C9_5 C10_5 C15_5 171.53(14) . . . . ?
N1_5 C9_5 C10_5 C15_5 -9.3(2) . . . . ?
C9_5 C10_5 C11_5 C12_5 0.7(2) . . . . ?
C15_5 C10_5 C11_5 C12_5 -177.65(15) . . . . ?
C10_5 C11_5 C12_5 C13_5 3.8(2) . . . . ?
C11_5 C12_5 C13_5 C14_5 -2.2(3) . . . . ?
C12_5 C13_5 C14_5 C9_5 -3.8(2) . . . . ?
C12_5 C13_5 C14_5 C18_5 175.07(15) . . . . ?
C10_5 C9_5 C14_5 C13_5 8.3(2) . . . . ?
N1_5 C9_5 C14_5 C13_5 -170.93(15) . . . . ?
C10_5 C9_5 C14_5 C18_5 -170.56(15) . . . . ?
N1_5 C9_5 C14_5 C18_5 10.3(2) . . . . ?
C11_5 C10_5 C15_5 C16_5 -53.6(3) . . . . ?
C9_5 C10_5 C15_5 C16_5 128.1(3) . . . . ?
C11_5 C10_5 C15_5 C17_5 69.5(3) . . . . ?
C9_5 C10_5 C15_5 C17_5 -108.9(3) . . . . ?
C13_5 C14_5 C18_5 C19_5 61.3(3) . . . . ?
C9_5 C14_5 C18_5 C19_5 -119.9(2) . . . . ?
C13_5 C14_5 C18_5 C20_5 -60.5(3) . . . . ?
C9_5 C14_5 C18_5 C20_5 118.4(3) . . . . ?
C3_6 C1_6 C2_6 C3_6 0.0(4) 2_576 . . . ?
C1_6 C2_6 C3_6 C1_6 0.0(4) . . . 2_576 ?


