# Supplementary Information (SI) for RSC Advances.
# 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. 
# 
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data_KR1147_AhMa_a
_database_code_depnum_ccdc_archive 'CCDC 2388718'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radack'
;Wuerzburg University
Germany
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-09
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C18 H29 N2 O4, C24 H20 B'
_chemical_formula_sum            'C42 H49 B N2 O4'
_chemical_formula_weight         656.64
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'

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


_cell_length_a                   12.45670(10)
_cell_length_b                   23.0603(3)
_cell_length_c                   12.78140(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.2060(10)
_cell_angle_gamma                90
_cell_volume                     3670.71(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23878
_cell_measurement_theta_min      3.4660
_cell_measurement_theta_max      74.4490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.91a (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 0.1144
0 0 1 0.1115
0 -2 1 0.1216
1 2 2 0.0843
0 -1 0 0.0741
0 1 0 0.0921
-2 0 -1 0.0697
2 0 1 0.0441
1 0 0 0.0377
-1 0 0 0.0464
-2 2 1 0.0536
-1 -2 0 0.0734
-2 -1 1 0.0825
1 2 1 0.0788

_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.954
_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     24.00  99.00   0.50    0.10    --   71.26-126.00-150.00  150
  2  ω     39.00  93.00   0.50    0.10    --   84.34-112.00 -90.00  108
  3  ω     20.00  86.00   0.50    0.10    --   58.45-126.00 -60.00  132
  4  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00   0.00  100
  5  ω     16.00  66.00   0.50    0.10    --   58.45 -95.00   0.00  100
  6  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
  7  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00  30.00  100
  8  ω     16.00  66.00   0.50    0.10    --   58.45 -95.00  90.00  100
  9  ω     16.00  66.00   0.50    0.10    --   58.45 -95.00 150.00  100
 10  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00  90.00  100
 11  ω     16.00  66.00   0.50    0.10    --   58.45 -95.00-150.00  100
 12  ω     38.00 109.00   0.50    0.10    --   58.45  15.00 -60.00  142
 13  ω     48.00 135.00   0.50    0.10    --   84.34  15.00-120.00  174
 14  ω     40.00 127.00   0.50    0.10    --   76.32  15.00-180.00  174
 15  ω     48.00 135.00   0.50    0.10    --   84.34  15.00 -30.00  174
 16  ω     38.00 109.00   0.50    0.10    --   58.45  15.00 120.00  142
 17  ω     40.00 127.00   0.50    0.10    --   76.32  15.00  60.00  174
 18  ω     38.00  83.00   0.50    0.10    --   58.45  15.00  30.00   90
 19  ω    -98.00 -22.00   0.50    0.10    --  -69.85 126.00-120.00  152
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1119599000
_diffrn_orient_matrix_UB_12      0.0229414000
_diffrn_orient_matrix_UB_13      -0.0325147000
_diffrn_orient_matrix_UB_21      -0.0370812000
_diffrn_orient_matrix_UB_22      -0.0064613000
_diffrn_orient_matrix_UB_23      0.1136287000
_diffrn_orient_matrix_UB_31      0.0374386000
_diffrn_orient_matrix_UB_32      0.0624032000
_diffrn_orient_matrix_UB_33      0.0236521000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            34099
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.834
_diffrn_reflns_theta_max         74.868
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7220
_reflns_number_gt                6546
_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 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 The N(CO)Pr-chain showed rotational disorder starting with C-carbonyle. To 
 properly position N-H hydrogens, the nitrogen atoms were included in 
 disorder with constrained position (EXYZ) and constrained displacement 
 parameters (EADP) in both disordered parts. The geometrical restraint SAME 
 was applied to the rest of the chain. Atomic displacement parameters of all 
 following atoms were restraint with RIGU keyword in ShelXL input ('enhanced 
 rigid bond' restraint for all bonds in the connectivity list), similarity 
 restraint SIMU, and to approximate isotropic behavior with ISOR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0501P)²+1.1740P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00089(10)
_refine_ls_number_reflns         7220
_refine_ls_number_parameters     496
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038
_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
C1_1 C 0.59718(9) 0.14179(5) 0.87468(9) 0.0204(2) Uani 1 1 d . . . . .
C2_1 C 0.66645(9) 0.15935(5) 0.95796(9) 0.0206(2) Uani 1 1 d . . . . .
C3_1 C 0.62314(9) 0.16421(5) 1.05794(9) 0.0221(2) Uani 1 1 d . . . . .
H3_1 H 0.668215 0.176181 1.114797 0.027 Uiso 1 1 calc R U . . .
C4_1 C 0.51655(10) 0.15202(5) 1.07576(9) 0.0227(2) Uani 1 1 d . . . . .
C5_1 C 0.45017(9) 0.13353(5) 0.99379(9) 0.0243(2) Uani 1 1 d . . . . .
H5_1 H 0.377090 0.124523 1.006062 0.029 Uiso 1 1 calc R U . . .
C6_1 C 0.49048(9) 0.12823(5) 0.89423(9) 0.0236(2) Uani 1 1 d . . . . .
H6_1 H 0.444877 0.115201 0.838544 0.028 Uiso 1 1 calc R U . . .
O7_1 O 0.63860(6) 0.13859(4) 0.77721(6) 0.02243(18) Uani 1 1 d . . . . .
C8_1 C 0.56600(9) 0.12408(5) 0.69187(9) 0.0217(2) Uani 1 1 d . . . . .
H8A_1 H 0.500732 0.148489 0.694532 0.026 Uiso 1 1 calc R U . . .
H8B_1 H 0.544185 0.082898 0.696662 0.026 Uiso 1 1 calc R U . . .
C9_1 C 0.62389(10) 0.13467(5) 0.59098(9) 0.0243(3) Uani 1 1 d . . . . .
H9_1 H 0.578217 0.118972 0.532265 0.029 Uiso 1 1 calc R U . . .
O10_1 O 0.64277(7) 0.19443(4) 0.57074(7) 0.0279(2) Uani 1 1 d . . . . .
H10_1 H 0.5936(13) 0.2159(4) 0.6034(12) 0.042 Uiso 1 1 calc R U . . .
C11_1 C 0.73275(10) 0.10456(5) 0.58788(9) 0.0255(3) Uani 1 1 d . . . . .
H11A_1 H 0.727699 0.065634 0.620072 0.031 Uiso 1 1 calc R U . . .
H11B_1 H 0.754506 0.099681 0.514351 0.031 Uiso 1 1 calc R U . . .
N12_1 N 0.81431(8) 0.13987(4) 0.64591(8) 0.0249(2) Uani 1 1 d . . . . .
H12A_1 H 0.796754 0.140774 0.714645 0.030 Uiso 1 1 calc R U . . .
H12B_1 H 0.811212 0.176895 0.621409 0.030 Uiso 1 1 calc R U . . .
C13_1 C 0.92835(10) 0.11835(6) 0.63793(10) 0.0281(3) Uani 1 1 d . . . . .
H13_1 H 0.941286 0.106948 0.563768 0.034 Uiso 1 1 calc R U . . .
C14_1 C 0.94374(10) 0.06555(6) 0.70708(11) 0.0320(3) Uani 1 1 d . . . . .
H14A_1 H 0.890895 0.035862 0.687083 0.048 Uiso 1 1 calc R U . . .
H14B_1 H 0.933964 0.076527 0.780341 0.048 Uiso 1 1 calc R U . . .
H14C_1 H 1.016326 0.050104 0.698580 0.048 Uiso 1 1 calc R U . . .
C15_1 C 1.00434(11) 0.16721(6) 0.66768(12) 0.0347(3) Uani 1 1 d . . . . .
H15A_1 H 1.078626 0.154318 0.659279 0.052 Uiso 1 1 calc R U . . .
H15B_1 H 0.993415 0.178224 0.740737 0.052 Uiso 1 1 calc R U . . .
H15C_1 H 0.990131 0.200697 0.622252 0.052 Uiso 1 1 calc R U . . .
C16_1 C 0.78253(9) 0.17102(5) 0.94447(9) 0.0220(2) Uani 1 1 d . . . . .
O17_1 O 0.82784(7) 0.16467(4) 0.86103(7) 0.0287(2) Uani 1 1 d . . . . .
C18_1 C 0.84821(10) 0.19113(6) 1.03800(10) 0.0315(3) Uani 1 1 d . . . . .
H18A_1 H 0.921132 0.200524 1.016200 0.047 Uiso 1 1 calc R U . . .
H18B_1 H 0.851249 0.160237 1.090643 0.047 Uiso 1 1 calc R U . . .
H18C_1 H 0.814951 0.225691 1.067978 0.047 Uiso 1 1 calc R U . . .
N19_2 N 0.47361(8) 0.15733(4) 1.17830(8) 0.0251(2) Uani 0.334(9) 1 d D U P A 1
H19_2 H 0.464450 0.126786 1.218412 0.038 Uiso 0.334(9) 1 calc R U P A 1
C20_2 C 0.4479(6) 0.21086(16) 1.2108(5) 0.0295(12) Uani 0.334(9) 1 d D U P A 1
O21_2 O 0.4638(6) 0.25583(15) 1.1615(6) 0.0387(13) Uani 0.334(9) 1 d D U P A 1
C22_2 C 0.3924(6) 0.2135(3) 1.3153(5) 0.0346(14) Uani 0.334(9) 1 d D U P A 1
H22A_2 H 0.437383 0.235506 1.366195 0.042 Uiso 0.334(9) 1 calc R U P A 1
H22B_2 H 0.382607 0.173792 1.342792 0.042 Uiso 0.334(9) 1 calc R U P A 1
C23_2 C 0.2833(7) 0.2430(3) 1.3018(7) 0.0394(14) Uani 0.334(9) 1 d D U P A 1
H23A_2 H 0.294250 0.284202 1.283068 0.047 Uiso 0.334(9) 1 calc R U P A 1
H23B_2 H 0.245566 0.241836 1.369177 0.047 Uiso 0.334(9) 1 calc R U P A 1
C24_2 C 0.2132(8) 0.2141(6) 1.2174(10) 0.057(2) Uani 0.334(9) 1 d D U P A 1
H24A_2 H 0.246611 0.218794 1.149156 0.086 Uiso 0.334(9) 1 calc R U P A 1
H24B_2 H 0.142037 0.232154 1.215665 0.086 Uiso 0.334(9) 1 calc R U P A 1
H24C_2 H 0.206107 0.172669 1.233143 0.086 Uiso 0.334(9) 1 calc R U P A 1
N19_12 N 0.47361(8) 0.15733(4) 1.17830(8) 0.0251(2) Uani 0.666(9) 1 d D U P A 2
H19_12 H 0.447688 0.125722 1.206926 0.038 Uiso 0.666(9) 1 calc R U P A 2
C20_12 C 0.4695(3) 0.20621(11) 1.2343(3) 0.0281(7) Uani 0.666(9) 1 d D U P A 2
O21_12 O 0.5077(4) 0.25177(10) 1.2017(3) 0.0466(9) Uani 0.666(9) 1 d D U P A 2
C22_12 C 0.4127(3) 0.20383(17) 1.3374(2) 0.0286(7) Uani 0.666(9) 1 d D U P A 2
H22A_12 H 0.462209 0.216496 1.394488 0.034 Uiso 0.666(9) 1 calc R U P A 2
H22B_12 H 0.390459 0.163454 1.351914 0.034 Uiso 0.666(9) 1 calc R U P A 2
C23_12 C 0.3139(3) 0.24314(16) 1.3338(3) 0.0363(8) Uani 0.666(9) 1 d D U P A 2
H23A_12 H 0.277983 0.241261 1.402107 0.044 Uiso 0.666(9) 1 calc R U P A 2
H23B_12 H 0.337205 0.283690 1.322805 0.044 Uiso 0.666(9) 1 calc R U P A 2
C24_12 C 0.2337(4) 0.2262(2) 1.2471(4) 0.0493(11) Uani 0.666(9) 1 d D U P A 2
H24A_12 H 0.263295 0.236040 1.178962 0.074 Uiso 0.666(9) 1 calc R U P A 2
H24B_12 H 0.166314 0.247371 1.256531 0.074 Uiso 0.666(9) 1 calc R U P A 2
H24C_12 H 0.219924 0.184431 1.250329 0.074 Uiso 0.666(9) 1 calc R U P A 2
B1 B 0.72595(10) 0.01174(6) 0.27086(10) 0.0203(3) Uani 1 1 d . . . . .
C1_3 C 0.59395(9) 0.01717(5) 0.26384(9) 0.0199(2) Uani 1 1 d . . . . .
C2_3 C 0.53294(9) 0.01243(5) 0.17087(9) 0.0211(2) Uani 1 1 d . . . . .
H2_3 H 0.569041 0.005398 0.107379 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.42105(9) 0.01764(5) 0.16773(9) 0.0235(2) Uani 1 1 d . . . . .
H3_3 H 0.382685 0.013230 0.103193 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.36587(9) 0.02924(5) 0.25865(10) 0.0253(3) Uani 1 1 d . . . . .
H4_3 H 0.290027 0.033624 0.256595 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.42339(10) 0.03436(5) 0.35312(9) 0.0245(2) Uani 1 1 d . . . . .
H5_3 H 0.386892 0.042329 0.416039 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.53451(9) 0.02772(5) 0.35468(9) 0.0225(2) Uani 1 1 d . . . . .
H6_3 H 0.572074 0.030415 0.419955 0.027 Uiso 1 1 calc R U . . .
C1_4 C 0.77344(9) -0.01519(5) 0.16115(9) 0.0221(2) Uani 1 1 d . . . . .
C2_4 C 0.80476(10) -0.07299(6) 0.14648(10) 0.0290(3) Uani 1 1 d . . . . .
H2_4 H 0.796735 -0.099667 0.202405 0.035 Uiso 1 1 calc R U . . .
C3_4 C 0.84724(11) -0.09280(7) 0.05289(11) 0.0382(3) Uani 1 1 d . . . . .
H3_4 H 0.867440 -0.132336 0.046410 0.046 Uiso 1 1 calc R U . . .
C4_4 C 0.86021(11) -0.05554(7) -0.03034(11) 0.0397(3) Uani 1 1 d . . . . .
H4_4 H 0.890397 -0.068825 -0.093633 0.048 Uiso 1 1 calc R U . . .
C5_4 C 0.82835(11) 0.00154(7) -0.01970(10) 0.0369(3) Uani 1 1 d . . . . .
H5_4 H 0.835523 0.027727 -0.076499 0.044 Uiso 1 1 calc R U . . .
C6_4 C 0.78585(10) 0.02073(6) 0.07379(10) 0.0300(3) Uani 1 1 d . . . . .
H6_4 H 0.764169 0.060115 0.078732 0.036 Uiso 1 1 calc R U . . .
C1_5 C 0.75639(9) -0.03191(5) 0.36926(9) 0.0201(2) Uani 1 1 d . . . . .
C2_5 C 0.83465(9) -0.02148(5) 0.44769(9) 0.0216(2) Uani 1 1 d . . . . .
H2_5 H 0.871823 0.014492 0.447806 0.026 Uiso 1 1 calc R U . . .
C3_5 C 0.85985(9) -0.06206(5) 0.52556(9) 0.0243(2) Uani 1 1 d . . . . .
H3_5 H 0.913689 -0.053349 0.576916 0.029 Uiso 1 1 calc R U . . .
C4_5 C 0.80705(10) -0.11486(5) 0.52857(9) 0.0258(3) Uani 1 1 d . . . . .
H4_5 H 0.824581 -0.142552 0.581232 0.031 Uiso 1 1 calc R U . . .
C5_5 C 0.72788(9) -0.12664(5) 0.45312(9) 0.0251(3) Uani 1 1 d . . . . .
H5_5 H 0.690395 -0.162508 0.454095 0.030 Uiso 1 1 calc R U . . .
C6_5 C 0.70397(9) -0.08579(5) 0.37650(9) 0.0230(2) Uani 1 1 d . . . . .
H6_5 H 0.649224 -0.094652 0.326152 0.028 Uiso 1 1 calc R U . . .
C1_6 C 0.77984(9) 0.07634(5) 0.28973(8) 0.0220(2) Uani 1 1 d . . . . .
C2_6 C 0.89140(10) 0.08450(6) 0.28042(10) 0.0274(3) Uani 1 1 d . . . . .
H2_6 H 0.934269 0.052354 0.260916 0.033 Uiso 1 1 calc R U . . .
C3_6 C 0.94136(10) 0.13758(6) 0.29858(10) 0.0316(3) Uani 1 1 d . . . . .
H3_6 H 1.016965 0.140876 0.292215 0.038 Uiso 1 1 calc R U . . .
C4_6 C 0.88141(11) 0.18577(6) 0.32594(10) 0.0323(3) Uani 1 1 d . . . . .
H4_6 H 0.915342 0.222036 0.338850 0.039 Uiso 1 1 calc R U . . .
C5_6 C 0.77119(11) 0.18003(6) 0.33409(10) 0.0302(3) Uani 1 1 d . . . . .
H5_6 H 0.728762 0.212704 0.351677 0.036 Uiso 1 1 calc R U . . .
C6_6 C 0.72231(10) 0.12622(5) 0.31646(9) 0.0252(3) Uani 1 1 d . . . . .
H6_6 H 0.646652 0.123354 0.322889 0.030 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
C1_1 O7_1 1.3604(13) . ?
C1_1 C6_1 1.3932(16) . ?
C1_1 C2_1 1.4152(16) . ?
C2_1 C3_1 1.4020(16) . ?
C2_1 C16_1 1.4844(16) . ?
C3_1 C4_1 1.3807(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3881(17) . ?
C4_1 N19_12 1.4312(14) . ?
C4_1 N19_2 1.4312(14) . ?
C5_1 C6_1 1.3832(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
O7_1 C8_1 1.4416(13) . ?
C8_1 C9_1 1.5105(16) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C9_1 O10_1 1.4227(14) . ?
C9_1 C11_1 1.5248(16) . ?
C9_1 H9_1 1.0000 . ?
O10_1 H10_1 0.898(18) . ?
C11_1 N12_1 1.4878(15) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
N12_1 C13_1 1.5102(15) . ?
N12_1 H12A_1 0.9100 . ?
N12_1 H12B_1 0.9100 . ?
C13_1 C14_1 1.5142(18) . ?
C13_1 C15_1 1.5150(19) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 O17_1 1.2258(14) . ?
C16_1 C18_1 1.5075(16) . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
N19_2 C20_2 1.344(4) . ?
N19_2 H19_2 0.8800 . ?
C20_2 O21_2 1.232(4) . ?
C20_2 C22_2 1.517(4) . ?
C22_2 C23_2 1.525(5) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.527(6) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
N19_12 C20_12 1.337(2) . ?
N19_12 H19_12 0.8800 . ?
C20_12 O21_12 1.230(3) . ?
C20_12 C22_12 1.510(3) . ?
C22_12 C23_12 1.528(3) . ?
C22_12 H22A_12 0.9900 . ?
C22_12 H22B_12 0.9900 . ?
C23_12 C24_12 1.527(4) . ?
C23_12 H23A_12 0.9900 . ?
C23_12 H23B_12 0.9900 . ?
C24_12 H24A_12 0.9800 . ?
C24_12 H24B_12 0.9800 . ?
C24_12 H24C_12 0.9800 . ?
B1 C1_5 1.6488(17) . ?
B1 C1_6 1.6496(17) . ?
B1 C1_3 1.6496(16) . ?
B1 C1_4 1.6544(17) . ?
C1_3 C2_3 1.4013(16) . ?
C1_3 C6_3 1.4113(16) . ?
C2_3 C3_3 1.3986(16) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3885(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3960(17) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3923(16) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.4015(17) . ?
C1_4 C2_4 1.4025(17) . ?
C2_4 C3_4 1.3951(18) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.380(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.382(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3895(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.4043(15) . ?
C1_5 C6_5 1.4076(16) . ?
C2_5 C3_5 1.3969(16) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.3847(18) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3915(17) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.3867(17) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.4014(17) . ?
C1_6 C2_6 1.4098(16) . ?
C2_6 C3_6 1.3905(18) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.388(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.385(2) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.3984(18) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_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
O7_1 C1_1 C6_1 122.26(10) . . ?
O7_1 C1_1 C2_1 117.86(10) . . ?
C6_1 C1_1 C2_1 119.88(10) . . ?
C3_1 C2_1 C1_1 117.91(10) . . ?
C3_1 C2_1 C16_1 119.07(10) . . ?
C1_1 C2_1 C16_1 122.99(10) . . ?
C4_1 C3_1 C2_1 121.60(11) . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C3_1 C4_1 C5_1 119.84(11) . . ?
C3_1 C4_1 N19_12 120.86(10) . . ?
C5_1 C4_1 N19_12 119.30(10) . . ?
C3_1 C4_1 N19_2 120.86(10) . . ?
C5_1 C4_1 N19_2 119.30(10) . . ?
C6_1 C5_1 C4_1 119.97(11) . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.75(11) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C1_1 C6_1 H6_1 119.6 . . ?
C1_1 O7_1 C8_1 117.48(9) . . ?
O7_1 C8_1 C9_1 107.77(9) . . ?
O7_1 C8_1 H8A_1 110.2 . . ?
C9_1 C8_1 H8A_1 110.2 . . ?
O7_1 C8_1 H8B_1 110.2 . . ?
C9_1 C8_1 H8B_1 110.2 . . ?
H8A_1 C8_1 H8B_1 108.5 . . ?
O10_1 C9_1 C8_1 113.31(9) . . ?
O10_1 C9_1 C11_1 106.61(10) . . ?
C8_1 C9_1 C11_1 112.91(10) . . ?
O10_1 C9_1 H9_1 107.9 . . ?
C8_1 C9_1 H9_1 107.9 . . ?
C11_1 C9_1 H9_1 107.9 . . ?
C9_1 O10_1 H10_1 109.5 . . ?
N12_1 C11_1 C9_1 109.64(9) . . ?
N12_1 C11_1 H11A_1 109.7 . . ?
C9_1 C11_1 H11A_1 109.7 . . ?
N12_1 C11_1 H11B_1 109.7 . . ?
C9_1 C11_1 H11B_1 109.7 . . ?
H11A_1 C11_1 H11B_1 108.2 . . ?
C11_1 N12_1 C13_1 114.82(9) . . ?
C11_1 N12_1 H12A_1 108.6 . . ?
C13_1 N12_1 H12A_1 108.6 . . ?
C11_1 N12_1 H12B_1 108.6 . . ?
C13_1 N12_1 H12B_1 108.6 . . ?
H12A_1 N12_1 H12B_1 107.5 . . ?
N12_1 C13_1 C14_1 109.42(10) . . ?
N12_1 C13_1 C15_1 108.80(10) . . ?
C14_1 C13_1 C15_1 112.38(11) . . ?
N12_1 C13_1 H13_1 108.7 . . ?
C14_1 C13_1 H13_1 108.7 . . ?
C15_1 C13_1 H13_1 108.7 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 H15A_1 109.5 . . ?
C13_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C13_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
O17_1 C16_1 C2_1 123.16(10) . . ?
O17_1 C16_1 C18_1 118.33(10) . . ?
C2_1 C16_1 C18_1 118.51(10) . . ?
C16_1 C18_1 H18A_1 109.5 . . ?
C16_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C16_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C20_2 N19_2 C4_1 117.3(3) . . ?
C20_2 N19_2 H19_2 121.4 . . ?
C4_1 N19_2 H19_2 121.4 . . ?
O21_2 C20_2 N19_2 125.0(4) . . ?
O21_2 C20_2 C22_2 119.8(4) . . ?
N19_2 C20_2 C22_2 115.2(4) . . ?
C20_2 C22_2 C23_2 109.9(4) . . ?
C20_2 C22_2 H22A_2 109.7 . . ?
C23_2 C22_2 H22A_2 109.7 . . ?
C20_2 C22_2 H22B_2 109.7 . . ?
C23_2 C22_2 H22B_2 109.7 . . ?
H22A_2 C22_2 H22B_2 108.2 . . ?
C22_2 C23_2 C24_2 112.3(5) . . ?
C22_2 C23_2 H23A_2 109.1 . . ?
C24_2 C23_2 H23A_2 109.1 . . ?
C22_2 C23_2 H23B_2 109.1 . . ?
C24_2 C23_2 H23B_2 109.1 . . ?
H23A_2 C23_2 H23B_2 107.9 . . ?
C23_2 C24_2 H24A_2 109.5 . . ?
C23_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C23_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C20_12 N19_12 C4_1 125.58(15) . . ?
C20_12 N19_12 H19_12 117.2 . . ?
C4_1 N19_12 H19_12 117.2 . . ?
O21_12 C20_12 N19_12 121.3(2) . . ?
O21_12 C20_12 C22_12 121.3(2) . . ?
N19_12 C20_12 C22_12 117.4(2) . . ?
C20_12 C22_12 C23_12 110.2(2) . . ?
C20_12 C22_12 H22A_12 109.6 . . ?
C23_12 C22_12 H22A_12 109.6 . . ?
C20_12 C22_12 H22B_12 109.6 . . ?
C23_12 C22_12 H22B_12 109.6 . . ?
H22A_12 C22_12 H22B_12 108.1 . . ?
C24_12 C23_12 C22_12 112.6(2) . . ?
C24_12 C23_12 H23A_12 109.1 . . ?
C22_12 C23_12 H23A_12 109.1 . . ?
C24_12 C23_12 H23B_12 109.1 . . ?
C22_12 C23_12 H23B_12 109.1 . . ?
H23A_12 C23_12 H23B_12 107.8 . . ?
C23_12 C24_12 H24A_12 109.5 . . ?
C23_12 C24_12 H24B_12 109.5 . . ?
H24A_12 C24_12 H24B_12 109.5 . . ?
C23_12 C24_12 H24C_12 109.5 . . ?
H24A_12 C24_12 H24C_12 109.5 . . ?
H24B_12 C24_12 H24C_12 109.5 . . ?
C1_5 B1 C1_6 110.70(9) . . ?
C1_5 B1 C1_3 107.51(9) . . ?
C1_6 B1 C1_3 109.97(9) . . ?
C1_5 B1 C1_4 109.68(9) . . ?
C1_6 B1 C1_4 108.14(9) . . ?
C1_3 B1 C1_4 110.86(9) . . ?
C2_3 C1_3 C6_3 115.24(10) . . ?
C2_3 C1_3 B1 124.23(10) . . ?
C6_3 C1_3 B1 120.53(10) . . ?
C3_3 C2_3 C1_3 122.69(11) . . ?
C3_3 C2_3 H2_3 118.7 . . ?
C1_3 C2_3 H2_3 118.7 . . ?
C4_3 C3_3 C2_3 120.20(11) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C3_3 C4_3 C5_3 119.09(11) . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C6_3 C5_3 C4_3 119.67(11) . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C5_3 C6_3 C1_3 123.08(11) . . ?
C5_3 C6_3 H6_3 118.5 . . ?
C1_3 C6_3 H6_3 118.5 . . ?
C6_4 C1_4 C2_4 114.80(11) . . ?
C6_4 C1_4 B1 120.06(11) . . ?
C2_4 C1_4 B1 125.14(10) . . ?
C3_4 C2_4 C1_4 122.51(13) . . ?
C3_4 C2_4 H2_4 118.7 . . ?
C1_4 C2_4 H2_4 118.7 . . ?
C4_4 C3_4 C2_4 120.66(14) . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C3_4 C4_4 C5_4 118.59(12) . . ?
C3_4 C4_4 H4_4 120.7 . . ?
C5_4 C4_4 H4_4 120.7 . . ?
C4_4 C5_4 C6_4 120.22(13) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 123.18(13) . . ?
C5_4 C6_4 H6_4 118.4 . . ?
C1_4 C6_4 H6_4 118.4 . . ?
C2_5 C1_5 C6_5 114.85(10) . . ?
C2_5 C1_5 B1 125.80(10) . . ?
C6_5 C1_5 B1 119.31(10) . . ?
C3_5 C2_5 C1_5 122.42(11) . . ?
C3_5 C2_5 H2_5 118.8 . . ?
C1_5 C2_5 H2_5 118.8 . . ?
C4_5 C3_5 C2_5 120.60(11) . . ?
C4_5 C3_5 H3_5 119.7 . . ?
C2_5 C3_5 H3_5 119.7 . . ?
C3_5 C4_5 C5_5 118.85(11) . . ?
C3_5 C4_5 H4_5 120.6 . . ?
C5_5 C4_5 H4_5 120.6 . . ?
C6_5 C5_5 C4_5 119.69(11) . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C5_5 C6_5 C1_5 123.58(11) . . ?
C5_5 C6_5 H6_5 118.2 . . ?
C1_5 C6_5 H6_5 118.2 . . ?
C6_6 C1_6 C2_6 114.91(11) . . ?
C6_6 C1_6 B1 124.63(10) . . ?
C2_6 C1_6 B1 120.46(10) . . ?
C3_6 C2_6 C1_6 122.82(12) . . ?
C3_6 C2_6 H2_6 118.6 . . ?
C1_6 C2_6 H2_6 118.6 . . ?
C4_6 C3_6 C2_6 120.37(12) . . ?
C4_6 C3_6 H3_6 119.8 . . ?
C2_6 C3_6 H3_6 119.8 . . ?
C5_6 C4_6 C3_6 118.81(12) . . ?
C5_6 C4_6 H4_6 120.6 . . ?
C3_6 C4_6 H4_6 120.6 . . ?
C4_6 C5_6 C6_6 120.10(12) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 C1_6 122.98(12) . . ?
C5_6 C6_6 H6_6 118.5 . . ?
C1_6 C6_6 H6_6 118.5 . . ?

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
O7_1 C1_1 C2_1 C3_1 178.28(10) . . . . ?
C6_1 C1_1 C2_1 C3_1 -2.00(16) . . . . ?
O7_1 C1_1 C2_1 C16_1 -3.57(16) . . . . ?
C6_1 C1_1 C2_1 C16_1 176.16(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.41(17) . . . . ?
C16_1 C2_1 C3_1 C4_1 -177.82(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.09(17) . . . . ?
C2_1 C3_1 C4_1 N19_12 -179.86(10) . . . . ?
C2_1 C3_1 C4_1 N19_2 -179.86(10) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.00(18) . . . . ?
N19_12 C4_1 C5_1 C6_1 179.94(11) . . . . ?
N19_2 C4_1 C5_1 C6_1 179.94(11) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.62(18) . . . . ?
O7_1 C1_1 C6_1 C5_1 -178.16(11) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.13(17) . . . . ?
C6_1 C1_1 O7_1 C8_1 3.94(15) . . . . ?
C2_1 C1_1 O7_1 C8_1 -176.34(10) . . . . ?
C1_1 O7_1 C8_1 C9_1 168.97(9) . . . . ?
O7_1 C8_1 C9_1 O10_1 -69.13(12) . . . . ?
O7_1 C8_1 C9_1 C11_1 52.20(12) . . . . ?
O10_1 C9_1 C11_1 N12_1 43.99(12) . . . . ?
C8_1 C9_1 C11_1 N12_1 -81.07(12) . . . . ?
C9_1 C11_1 N12_1 C13_1 -173.11(10) . . . . ?
C11_1 N12_1 C13_1 C14_1 -75.67(13) . . . . ?
C11_1 N12_1 C13_1 C15_1 161.21(10) . . . . ?
C3_1 C2_1 C16_1 O17_1 175.87(11) . . . . ?
C1_1 C2_1 C16_1 O17_1 -2.26(18) . . . . ?
C3_1 C2_1 C16_1 C18_1 -3.55(16) . . . . ?
C1_1 C2_1 C16_1 C18_1 178.31(11) . . . . ?
C3_1 C4_1 N19_2 C20_2 79.9(4) . . . . ?
C5_1 C4_1 N19_2 C20_2 -101.1(4) . . . . ?
C4_1 N19_2 C20_2 O21_2 -4.1(8) . . . . ?
C4_1 N19_2 C20_2 C22_2 174.1(4) . . . . ?
O21_2 C20_2 C22_2 C23_2 56.6(8) . . . . ?
N19_2 C20_2 C22_2 C23_2 -121.7(6) . . . . ?
C20_2 C22_2 C23_2 C24_2 54.6(8) . . . . ?
C3_1 C4_1 N19_12 C20_12 61.4(3) . . . . ?
C5_1 C4_1 N19_12 C20_12 -119.5(3) . . . . ?
C4_1 N19_12 C20_12 O21_12 -2.8(4) . . . . ?
C4_1 N19_12 C20_12 C22_12 175.02(18) . . . . ?
O21_12 C20_12 C22_12 C23_12 61.8(4) . . . . ?
N19_12 C20_12 C22_12 C23_12 -116.0(3) . . . . ?
C20_12 C22_12 C23_12 C24_12 59.2(4) . . . . ?
C1_5 B1 C1_3 C2_3 -133.42(11) . . . . ?
C1_6 B1 C1_3 C2_3 105.98(12) . . . . ?
C1_4 B1 C1_3 C2_3 -13.55(15) . . . . ?
C1_5 B1 C1_3 C6_3 47.14(13) . . . . ?
C1_6 B1 C1_3 C6_3 -73.46(13) . . . . ?
C1_4 B1 C1_3 C6_3 167.01(10) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.10(16) . . . . ?
B1 C1_3 C2_3 C3_3 -179.58(11) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.47(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.35(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.08(17) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.51(18) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.39(16) . . . . ?
B1 C1_3 C6_3 C5_3 178.11(11) . . . . ?
C1_5 B1 C1_4 C6_4 -161.40(10) . . . . ?
C1_6 B1 C1_4 C6_4 -40.59(13) . . . . ?
C1_3 B1 C1_4 C6_4 80.04(13) . . . . ?
C1_5 B1 C1_4 C2_4 18.03(15) . . . . ?
C1_6 B1 C1_4 C2_4 138.85(11) . . . . ?
C1_3 B1 C1_4 C2_4 -100.53(13) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.39(18) . . . . ?
B1 C1_4 C2_4 C3_4 -178.07(11) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.2(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.0(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.4(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.59(18) . . . . ?
B1 C1_4 C6_4 C5_4 177.91(11) . . . . ?
C1_6 B1 C1_5 C2_5 -12.72(15) . . . . ?
C1_3 B1 C1_5 C2_5 -132.86(11) . . . . ?
C1_4 B1 C1_5 C2_5 106.53(12) . . . . ?
C1_6 B1 C1_5 C6_5 169.65(10) . . . . ?
C1_3 B1 C1_5 C6_5 49.51(13) . . . . ?
C1_4 B1 C1_5 C6_5 -71.11(12) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.24(16) . . . . ?
B1 C1_5 C2_5 C3_5 -176.49(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.41(18) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.46(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.42(17) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.51(18) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.30(16) . . . . ?
B1 C1_5 C6_5 C5_5 176.59(11) . . . . ?
C1_5 B1 C1_6 C6_6 -106.99(12) . . . . ?
C1_3 B1 C1_6 C6_6 11.66(15) . . . . ?
C1_4 B1 C1_6 C6_6 132.84(11) . . . . ?
C1_5 B1 C1_6 C2_6 72.33(13) . . . . ?
C1_3 B1 C1_6 C2_6 -169.01(10) . . . . ?
C1_4 B1 C1_6 C2_6 -47.84(13) . . . . ?
C6_6 C1_6 C2_6 C3_6 1.38(17) . . . . ?
B1 C1_6 C2_6 C3_6 -178.00(11) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.81(19) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.42(19) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.97(18) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.34(19) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.81(17) . . . . ?
B1 C1_6 C6_6 C5_6 178.55(11) . . . . ?



