# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1848853'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_1                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.80 Report
RESPONSE: The crystal showed signs of being multi-domain. The overall weak data did not allow a meaningful multi-domain refinement. This residual electron density is likely an artefact from the weak data and the single-domain refinement.
;
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.82 eA-3
RESPONSE: The crystal showed signs of being multi-domain. The overall weak data did not allow a meaningful multi-domain refinement. This residual electron density is likely an artefact from the weak data and the single-domain refinement.
;
_vrf_PLAT905_1                   
;
PROBLEM: Negative K value in the Analysis of Variance ...     -0.798 Report
RESPONSE: The overall data was rather weak. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 B2 F15 N'
_chemical_formula_sum            'C26 H18 B2 F15 N'
_chemical_formula_weight         651.03

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.2304(17)
_cell_length_b                   13.7966(14)
_cell_length_c                   22.128(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5260.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2913
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.47

_exptl_crystal_description       none
_exptl_crystal_colour            'Bruker APEX-II CCD'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.744
_exptl_crystal_size_mid          0.635
_exptl_crystal_size_min          0.536
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28641
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.841
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5370
_reflns_number_gt                3572
_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, 2012)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+3.5858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5370
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
B1 B 0.4001(2) 0.3990(2) 0.68052(15) 0.0264(7) Uani 1 1 d . . . . .
B2 B 0.5044(2) 0.3015(2) 0.63104(14) 0.0262(7) Uani 1 1 d . . . . .
N3 N 0.47771(14) 0.38999(17) 0.65303(11) 0.0260(5) Uani 1 1 d . . . . .
C4 C 0.52607(16) 0.4843(2) 0.65834(13) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.56946(18) 0.5078(2) 0.60009(14) 0.0325(7) Uani 1 1 d . . . . .
H5A H 0.5860 0.5758 0.6008 0.049 Uiso 1 1 calc R U . . .
H5B H 0.5352 0.4970 0.5654 0.049 Uiso 1 1 calc R U . . .
H5C H 0.6151 0.4659 0.5967 0.049 Uiso 1 1 calc R U . . .
C6 C 0.58293(18) 0.4784(2) 0.71140(14) 0.0323(7) Uani 1 1 d . . . . .
H6A H 0.6161 0.5361 0.7116 0.048 Uiso 1 1 calc R U . . .
H6B H 0.6152 0.4204 0.7072 0.048 Uiso 1 1 calc R U . . .
H6C H 0.5538 0.4751 0.7494 0.048 Uiso 1 1 calc R U . . .
C7 C 0.47026(18) 0.5694(2) 0.66985(15) 0.0330(7) Uani 1 1 d . . . . .
H7A H 0.5000 0.6297 0.6730 0.049 Uiso 1 1 calc R U . . .
H7B H 0.4419 0.5583 0.7076 0.049 Uiso 1 1 calc R U . . .
H7C H 0.4333 0.5743 0.6363 0.049 Uiso 1 1 calc R U . . .
C8 C 0.39103(19) 0.1845(2) 0.67297(14) 0.0336(7) Uani 1 1 d . . . . .
H8A H 0.3607 0.1271 0.6620 0.050 Uiso 1 1 calc R U . . .
H8B H 0.3565 0.2408 0.6757 0.050 Uiso 1 1 calc R U . . .
H8C H 0.4162 0.1738 0.7121 0.050 Uiso 1 1 calc R U . . .
C9 C 0.45303(16) 0.2032(2) 0.62460(12) 0.0231(6) Uani 1 1 d . . . . .
C10 C 0.50508(18) 0.1124(2) 0.62547(17) 0.0384(8) Uani 1 1 d . . . . .
H10A H 0.4731 0.0545 0.6193 0.058 Uiso 1 1 calc R U . . .
H10B H 0.5316 0.1080 0.6645 0.058 Uiso 1 1 calc R U . . .
H10C H 0.5437 0.1170 0.5931 0.058 Uiso 1 1 calc R U . . .
C11 C 0.41373(19) 0.2068(2) 0.56231(14) 0.0328(7) Uani 1 1 d . . . . .
H11A H 0.3852 0.1464 0.5554 0.049 Uiso 1 1 calc R U . . .
H11B H 0.4533 0.2147 0.5309 0.049 Uiso 1 1 calc R U . . .
H11C H 0.3777 0.2617 0.5609 0.049 Uiso 1 1 calc R U . . .
C1_1 C 0.59354(16) 0.2894(2) 0.60863(13) 0.0259(6) Uani 1 1 d . . . . .
C2_1 C 0.61716(17) 0.2981(2) 0.54880(13) 0.0271(6) Uani 1 1 d . . . . .
C3_1 C 0.69136(18) 0.2773(2) 0.53005(13) 0.0290(7) Uani 1 1 d . . . . .
C4_1 C 0.74551(16) 0.2463(2) 0.57131(14) 0.0291(7) Uani 1 1 d . . . . .
C5_1 C 0.72536(16) 0.2377(2) 0.63132(14) 0.0272(6) Uani 1 1 d . . . . .
C6_1 C 0.65045(16) 0.2574(2) 0.64836(13) 0.0257(6) Uani 1 1 d . . . . .
C7_1 C 0.32574(16) 0.4433(2) 0.58057(13) 0.0255(6) Uani 1 1 d . . . . .
C8_1 C 0.26054(17) 0.4540(2) 0.54577(12) 0.0250(6) Uani 1 1 d . . . . .
C9_1 C 0.18934(16) 0.4276(2) 0.56801(13) 0.0267(6) Uani 1 1 d . . . . .
C10_1 C 0.18443(16) 0.3904(2) 0.62604(13) 0.0282(7) Uani 1 1 d . . . . .
C11_1 C 0.25043(17) 0.3812(2) 0.66014(12) 0.0249(6) Uani 1 1 d . . . . .
C12_1 C 0.32422(16) 0.4079(2) 0.64017(12) 0.0239(6) Uani 1 1 d . . . . .
C13_1 C 0.39195(15) 0.4051(2) 0.75230(12) 0.0230(6) Uani 1 1 d . . . . .
C14_1 C 0.43723(15) 0.3499(2) 0.79140(12) 0.0215(6) Uani 1 1 d . . . . .
C15_1 C 0.42925(15) 0.35199(19) 0.85347(12) 0.0211(6) Uani 1 1 d . . . . .
C16_1 C 0.37516(16) 0.4131(2) 0.87903(12) 0.0218(6) Uani 1 1 d . . . . .
C17_1 C 0.32868(16) 0.4692(2) 0.84214(13) 0.0239(6) Uani 1 1 d . . . . .
C18_1 C 0.33794(16) 0.4643(2) 0.78053(13) 0.0238(6) Uani 1 1 d . . . . .
F19_1 F 0.24129(10) 0.34115(13) 0.71517(7) 0.0319(4) Uani 1 1 d . . . . .
F20_1 F 0.11549(9) 0.36272(15) 0.64787(8) 0.0402(5) Uani 1 1 d . . . . .
F21_1 F 0.12571(10) 0.43475(14) 0.53396(8) 0.0379(5) Uani 1 1 d . . . . .
F22_1 F 0.26663(10) 0.48914(13) 0.48941(7) 0.0348(4) Uani 1 1 d . . . . .
F23_1 F 0.39280(9) 0.47002(14) 0.55510(7) 0.0335(4) Uani 1 1 d . . . . .
F24_1 F 0.49173(9) 0.28959(12) 0.76983(7) 0.0278(4) Uani 1 1 d . . . . .
F25_1 F 0.47288(9) 0.29566(12) 0.88901(7) 0.0267(4) Uani 1 1 d . . . . .
F26_1 F 0.36819(10) 0.41845(12) 0.93877(7) 0.0306(4) Uani 1 1 d . . . . .
F27_1 F 0.27588(10) 0.52796(12) 0.86701(7) 0.0335(4) Uani 1 1 d . . . . .
F28_1 F 0.29274(9) 0.52411(12) 0.74745(7) 0.0305(4) Uani 1 1 d . . . . .
F29_1 F 0.63143(9) 0.24267(13) 0.70679(7) 0.0323(4) Uani 1 1 d . . . . .
F30_1 F 0.77845(9) 0.20862(13) 0.67184(8) 0.0334(4) Uani 1 1 d . . . . .
F31_1 F 0.81765(10) 0.22312(13) 0.55342(9) 0.0389(5) Uani 1 1 d . . . . .
F32_1 F 0.71109(10) 0.28789(13) 0.47146(8) 0.0375(5) Uani 1 1 d . . . . .
F33_1 F 0.56616(10) 0.32883(13) 0.50698(7) 0.0344(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N3 1.474(4) . ?
B1 C12_1 1.588(4) . ?
B1 C13_1 1.597(4) . ?
B2 N3 1.392(4) . ?
B2 C1_1 1.623(4) . ?
B2 C9 1.626(4) . ?
N3 C4 1.550(4) . ?
C4 C5 1.525(4) . ?
C4 C6 1.531(4) . ?
C4 C7 1.538(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.537(4) . ?
C9 C10 1.540(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1_1 C6_1 1.389(4) . ?
C1_1 C2_1 1.390(4) . ?
C2_1 F33_1 1.345(3) . ?
C2_1 C3_1 1.374(4) . ?
C3_1 F32_1 1.348(3) . ?
C3_1 C4_1 1.374(4) . ?
C4_1 F31_1 1.343(3) . ?
C4_1 C5_1 1.378(4) . ?
C5_1 F30_1 1.342(3) . ?
C5_1 C6_1 1.372(4) . ?
C6_1 F29_1 1.349(3) . ?
C7_1 F23_1 1.337(3) . ?
C7_1 C8_1 1.370(4) . ?
C7_1 C12_1 1.407(4) . ?
C8_1 F22_1 1.342(3) . ?
C8_1 C9_1 1.371(4) . ?
C9_1 F21_1 1.334(3) . ?
C9_1 C10_1 1.386(4) . ?
C10_1 F20_1 1.338(3) . ?
C10_1 C11_1 1.371(4) . ?
C11_1 F19_1 1.347(3) . ?
C11_1 C12_1 1.395(4) . ?
C13_1 C18_1 1.387(4) . ?
C13_1 C14_1 1.392(4) . ?
C14_1 F24_1 1.342(3) . ?
C14_1 C15_1 1.381(4) . ?
C15_1 F25_1 1.337(3) . ?
C15_1 C16_1 1.379(4) . ?
C16_1 F26_1 1.329(3) . ?
C16_1 C17_1 1.380(4) . ?
C17_1 F27_1 1.337(3) . ?
C17_1 C18_1 1.374(4) . ?
C18_1 F28_1 1.350(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 B1 C12_1 121.4(2) . . ?
N3 B1 C13_1 119.7(3) . . ?
C12_1 B1 C13_1 118.9(2) . . ?
N3 B2 C1_1 120.6(3) . . ?
N3 B2 C9 125.6(3) . . ?
C1_1 B2 C9 113.7(2) . . ?
B2 N3 B1 121.2(3) . . ?
B2 N3 C4 125.8(2) . . ?
B1 N3 C4 112.7(2) . . ?
C5 C4 C6 110.2(2) . . ?
C5 C4 C7 106.5(2) . . ?
C6 C4 C7 108.3(2) . . ?
C5 C4 N3 112.2(2) . . ?
C6 C4 N3 111.0(2) . . ?
C7 C4 N3 108.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C11 108.9(2) . . ?
C8 C9 C10 105.1(2) . . ?
C11 C9 C10 107.1(2) . . ?
C8 C9 B2 117.2(2) . . ?
C11 C9 B2 106.9(2) . . ?
C10 C9 B2 111.1(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6_1 C1_1 C2_1 115.1(3) . . ?
C6_1 C1_1 B2 120.5(2) . . ?
C2_1 C1_1 B2 124.0(3) . . ?
F33_1 C2_1 C3_1 117.8(3) . . ?
F33_1 C2_1 C1_1 119.4(2) . . ?
C3_1 C2_1 C1_1 122.8(3) . . ?
F32_1 C3_1 C4_1 120.1(3) . . ?
F32_1 C3_1 C2_1 120.1(3) . . ?
C4_1 C3_1 C2_1 119.8(3) . . ?
F31_1 C4_1 C3_1 120.4(3) . . ?
F31_1 C4_1 C5_1 119.8(3) . . ?
C3_1 C4_1 C5_1 119.7(3) . . ?
F30_1 C5_1 C6_1 121.1(3) . . ?
F30_1 C5_1 C4_1 119.8(2) . . ?
C6_1 C5_1 C4_1 119.0(3) . . ?
F29_1 C6_1 C5_1 117.5(3) . . ?
F29_1 C6_1 C1_1 118.9(2) . . ?
C5_1 C6_1 C1_1 123.6(3) . . ?
F23_1 C7_1 C8_1 116.2(2) . . ?
F23_1 C7_1 C12_1 120.5(2) . . ?
C8_1 C7_1 C12_1 123.3(3) . . ?
F22_1 C8_1 C7_1 119.8(3) . . ?
F22_1 C8_1 C9_1 120.0(2) . . ?
C7_1 C8_1 C9_1 120.2(2) . . ?
F21_1 C9_1 C8_1 120.9(3) . . ?
F21_1 C9_1 C10_1 120.0(3) . . ?
C8_1 C9_1 C10_1 119.1(3) . . ?
F20_1 C10_1 C11_1 120.8(3) . . ?
F20_1 C10_1 C9_1 119.6(3) . . ?
C11_1 C10_1 C9_1 119.6(3) . . ?
F19_1 C11_1 C10_1 116.0(2) . . ?
F19_1 C11_1 C12_1 120.1(2) . . ?
C10_1 C11_1 C12_1 123.9(2) . . ?
C11_1 C12_1 C7_1 113.9(2) . . ?
C11_1 C12_1 B1 123.5(2) . . ?
C7_1 C12_1 B1 122.6(2) . . ?
C18_1 C13_1 C14_1 114.7(2) . . ?
C18_1 C13_1 B1 122.6(2) . . ?
C14_1 C13_1 B1 122.7(2) . . ?
F24_1 C14_1 C15_1 115.9(2) . . ?
F24_1 C14_1 C13_1 120.7(2) . . ?
C15_1 C14_1 C13_1 123.4(2) . . ?
F25_1 C15_1 C16_1 119.6(2) . . ?
F25_1 C15_1 C14_1 121.1(2) . . ?
C16_1 C15_1 C14_1 119.2(2) . . ?
F26_1 C16_1 C15_1 120.2(2) . . ?
F26_1 C16_1 C17_1 120.3(2) . . ?
C15_1 C16_1 C17_1 119.5(2) . . ?
F27_1 C17_1 C18_1 121.1(2) . . ?
F27_1 C17_1 C16_1 119.4(2) . . ?
C18_1 C17_1 C16_1 119.5(2) . . ?
F28_1 C18_1 C17_1 116.1(2) . . ?
F28_1 C18_1 C13_1 120.2(2) . . ?
C17_1 C18_1 C13_1 123.6(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_1 B2 N3 B1 -172.3(2) . . . . ?
C9 B2 N3 B1 8.0(4) . . . . ?
C1_1 B2 N3 C4 0.7(4) . . . . ?
C9 B2 N3 C4 -179.0(2) . . . . ?
C12_1 B1 N3 B2 -80.0(4) . . . . ?
C13_1 B1 N3 B2 103.0(3) . . . . ?
C12_1 B1 N3 C4 106.2(3) . . . . ?
C13_1 B1 N3 C4 -70.8(3) . . . . ?
B2 N3 C4 C5 49.0(4) . . . . ?
B1 N3 C4 C5 -137.5(3) . . . . ?
B2 N3 C4 C6 -74.8(3) . . . . ?
B1 N3 C4 C6 98.7(3) . . . . ?
B2 N3 C4 C7 166.4(3) . . . . ?
B1 N3 C4 C7 -20.1(3) . . . . ?
N3 B2 C9 C8 -34.8(4) . . . . ?
C1_1 B2 C9 C8 145.5(3) . . . . ?
N3 B2 C9 C11 87.8(3) . . . . ?
C1_1 B2 C9 C11 -91.9(3) . . . . ?
N3 B2 C9 C10 -155.7(3) . . . . ?
C1_1 B2 C9 C10 24.7(3) . . . . ?
N3 B2 C1_1 C6_1 92.5(4) . . . . ?
C9 B2 C1_1 C6_1 -87.8(3) . . . . ?
N3 B2 C1_1 C2_1 -95.5(4) . . . . ?
C9 B2 C1_1 C2_1 84.2(3) . . . . ?
C6_1 C1_1 C2_1 F33_1 -179.8(3) . . . . ?
B2 C1_1 C2_1 F33_1 7.8(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.4(4) . . . . ?
B2 C1_1 C2_1 C3_1 -172.7(3) . . . . ?
F33_1 C2_1 C3_1 F32_1 0.1(4) . . . . ?
C1_1 C2_1 C3_1 F32_1 -179.4(3) . . . . ?
F33_1 C2_1 C3_1 C4_1 179.6(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.1(5) . . . . ?
F32_1 C3_1 C4_1 F31_1 -2.3(4) . . . . ?
C2_1 C3_1 C4_1 F31_1 178.2(3) . . . . ?
F32_1 C3_1 C4_1 C5_1 178.5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(4) . . . . ?
F31_1 C4_1 C5_1 F30_1 1.7(4) . . . . ?
C3_1 C4_1 C5_1 F30_1 -179.2(3) . . . . ?
F31_1 C4_1 C5_1 C6_1 -177.0(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 2.2(4) . . . . ?
F30_1 C5_1 C6_1 F29_1 -2.6(4) . . . . ?
C4_1 C5_1 C6_1 F29_1 176.0(3) . . . . ?
F30_1 C5_1 C6_1 C1_1 178.8(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -2.5(5) . . . . ?
C2_1 C1_1 C6_1 F29_1 -177.0(3) . . . . ?
B2 C1_1 C6_1 F29_1 -4.3(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.6(4) . . . . ?
B2 C1_1 C6_1 C5_1 174.3(3) . . . . ?
F23_1 C7_1 C8_1 F22_1 0.4(4) . . . . ?
C12_1 C7_1 C8_1 F22_1 179.4(3) . . . . ?
F23_1 C7_1 C8_1 C9_1 179.4(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 -1.6(5) . . . . ?
F22_1 C8_1 C9_1 F21_1 1.2(4) . . . . ?
C7_1 C8_1 C9_1 F21_1 -177.8(3) . . . . ?
F22_1 C8_1 C9_1 C10_1 179.2(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.2(4) . . . . ?
F21_1 C9_1 C10_1 F20_1 -0.8(4) . . . . ?
C8_1 C9_1 C10_1 F20_1 -178.8(3) . . . . ?
F21_1 C9_1 C10_1 C11_1 178.5(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.5(4) . . . . ?
F20_1 C10_1 C11_1 F19_1 1.6(4) . . . . ?
C9_1 C10_1 C11_1 F19_1 -177.6(3) . . . . ?
F20_1 C10_1 C11_1 C12_1 179.6(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.3(5) . . . . ?
F19_1 C11_1 C12_1 C7_1 176.3(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 -1.6(4) . . . . ?
F19_1 C11_1 C12_1 B1 -3.4(4) . . . . ?
C10_1 C11_1 C12_1 B1 178.8(3) . . . . ?
F23_1 C7_1 C12_1 C11_1 -178.8(3) . . . . ?
C8_1 C7_1 C12_1 C11_1 2.2(4) . . . . ?
F23_1 C7_1 C12_1 B1 0.9(4) . . . . ?
C8_1 C7_1 C12_1 B1 -178.1(3) . . . . ?
N3 B1 C12_1 C11_1 155.4(3) . . . . ?
C13_1 B1 C12_1 C11_1 -27.6(4) . . . . ?
N3 B1 C12_1 C7_1 -24.3(4) . . . . ?
C13_1 B1 C12_1 C7_1 152.7(3) . . . . ?
N3 B1 C13_1 C18_1 142.1(3) . . . . ?
C12_1 B1 C13_1 C18_1 -35.0(4) . . . . ?
N3 B1 C13_1 C14_1 -39.4(4) . . . . ?
C12_1 B1 C13_1 C14_1 143.5(3) . . . . ?
C18_1 C13_1 C14_1 F24_1 -180.0(2) . . . . ?
B1 C13_1 C14_1 F24_1 1.4(4) . . . . ?
C18_1 C13_1 C14_1 C15_1 0.7(4) . . . . ?
B1 C13_1 C14_1 C15_1 -177.9(3) . . . . ?
F24_1 C14_1 C15_1 F25_1 -1.0(4) . . . . ?
C13_1 C14_1 C15_1 F25_1 178.3(2) . . . . ?
F24_1 C14_1 C15_1 C16_1 179.1(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.5(4) . . . . ?
F25_1 C15_1 C16_1 F26_1 2.2(4) . . . . ?
C14_1 C15_1 C16_1 F26_1 -177.9(2) . . . . ?
F25_1 C15_1 C16_1 C17_1 -178.2(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 1.6(4) . . . . ?
F26_1 C16_1 C17_1 F27_1 -0.9(4) . . . . ?
C15_1 C16_1 C17_1 F27_1 179.5(2) . . . . ?
F26_1 C16_1 C17_1 C18_1 178.6(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 -1.0(4) . . . . ?
F27_1 C17_1 C18_1 F28_1 2.1(4) . . . . ?
C16_1 C17_1 C18_1 F28_1 -177.3(2) . . . . ?
F27_1 C17_1 C18_1 C13_1 179.7(3) . . . . ?
C16_1 C17_1 C18_1 C13_1 0.2(4) . . . . ?
C14_1 C13_1 C18_1 F28_1 177.4(2) . . . . ?
B1 C13_1 C18_1 F28_1 -4.0(4) . . . . ?
C14_1 C13_1 C18_1 C17_1 -0.1(4) . . . . ?
B1 C13_1 C18_1 C17_1 178.5(3) . . . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1848854'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 B N3'
_chemical_formula_sum            'C40 H56 B N3'
_chemical_formula_weight         589.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9215(7)
_cell_length_b                   18.1709(13)
_cell_length_c                   18.1668(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.987(2)
_cell_angle_gamma                90
_cell_volume                     3550.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8945
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.55


_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       block
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (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)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            45463
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.597
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7558
_reflns_number_gt                5574
_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. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (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. 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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+1.8094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         7558
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 N 0.36971(13) 0.35858(7) 0.72260(8) 0.0194(3) Uani 1 1 d . . . . .
B1 B 0.49071(18) 0.38799(10) 0.74566(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.60835(15) 0.33723(9) 0.74234(10) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.72464(17) 0.24004(10) 0.74728(12) 0.0316(5) Uani 1 1 d . . . . .
H2 H 0.7498 0.1899 0.7503 0.038 Uiso 1 1 calc R U . . .
N2 N 0.60643(13) 0.26396(8) 0.74635(9) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.80150(17) 0.29785(10) 0.74319(12) 0.0279(4) Uani 1 1 d . . . . .
H3 H 0.8880 0.2956 0.7420 0.033 Uiso 1 1 calc R U . . .
N3 N 0.73033(13) 0.36022(7) 0.74114(8) 0.0194(3) Uani 1 1 d . . . . .
C4 C 0.51479(15) 0.46655(9) 0.78425(10) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.53775(17) 0.53649(10) 0.89979(11) 0.0257(4) Uani 1 1 d . . . . .
H6 H 0.5443 0.5372 0.9526 0.031 Uiso 1 1 calc R U . . .
C5 C 0.52815(16) 0.46897(9) 0.86285(10) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.53196(16) 0.60002(9) 0.78542(11) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.5348 0.6447 0.7586 0.028 Uiso 1 1 calc R U . . .
C7 C 0.53806(17) 0.60285(10) 0.86180(11) 0.0263(4) Uani 1 1 d . . . . .
C9 C 0.52180(15) 0.53355(9) 0.74627(10) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.52101(17) 0.53693(10) 0.66364(10) 0.0240(4) Uani 1 1 d . . . . .
H10A H 0.4540 0.5695 0.6402 0.036 Uiso 1 1 calc R U . . .
H10B H 0.5076 0.4875 0.6423 0.036 Uiso 1 1 calc R U . . .
H10C H 0.6010 0.5560 0.6545 0.036 Uiso 1 1 calc R U . . .
C11 C 0.52976(18) 0.39965(10) 0.90930(11) 0.0254(4) Uani 1 1 d . . . . .
H11A H 0.5866 0.4063 0.9569 0.038 Uiso 1 1 calc R U . . .
H11B H 0.5579 0.3581 0.8821 0.038 Uiso 1 1 calc R U . . .
H11C H 0.4458 0.3897 0.9190 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5472(2) 0.67522(11) 0.90264(13) 0.0388(5) Uani 1 1 d . . . . .
H12A H 0.5322 0.7156 0.8664 0.058 Uiso 1 1 calc R U . . .
H12B H 0.6305 0.6804 0.9326 0.058 Uiso 1 1 calc R U . . .
H12C H 0.4850 0.6769 0.9355 0.058 Uiso 1 1 calc R U . . .
C13 C 0.24741(15) 0.40218(9) 0.71949(11) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.13388(17) 0.35360(10) 0.69166(13) 0.0327(5) Uani 1 1 d . . . . .
H14A H 0.0578 0.3828 0.6894 0.049 Uiso 1 1 calc R U . . .
H14B H 0.1324 0.3122 0.7261 0.049 Uiso 1 1 calc R U . . .
H14C H 0.1389 0.3348 0.6417 0.049 Uiso 1 1 calc R U . . .
C15 C 0.23258(17) 0.43285(11) 0.79544(12) 0.0317(5) Uani 1 1 d . . . . .
H15A H 0.1533 0.4592 0.7909 0.047 Uiso 1 1 calc R U . . .
H15B H 0.3011 0.4668 0.8132 0.047 Uiso 1 1 calc R U . . .
H15C H 0.2338 0.3923 0.8311 0.047 Uiso 1 1 calc R U . . .
C16 C 0.24250(17) 0.46551(10) 0.66394(12) 0.0284(4) Uani 1 1 d . . . . .
H16A H 0.1593 0.4875 0.6558 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2608 0.4469 0.6164 0.043 Uiso 1 1 calc R U . . .
H16C H 0.3042 0.5028 0.6839 0.043 Uiso 1 1 calc R U . . .
C17 C 0.35020(15) 0.28207(9) 0.69794(11) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.35091(16) 0.26305(9) 0.62317(11) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.32282(17) 0.19037(10) 0.60082(12) 0.0294(4) Uani 1 1 d . . . . .
H19 H 0.3227 0.1768 0.5503 0.035 Uiso 1 1 calc R U . . .
C20 C 0.29536(17) 0.13801(10) 0.65037(12) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.2748 0.0892 0.6338 0.037 Uiso 1 1 calc R U . . .
C21 C 0.29797(17) 0.15689(10) 0.72392(12) 0.0291(4) Uani 1 1 d . . . . .
H21 H 0.2804 0.1204 0.7580 0.035 Uiso 1 1 calc R U . . .
C22 C 0.32586(15) 0.22850(9) 0.74989(11) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.33158(17) 0.24454(10) 0.83217(11) 0.0267(4) Uani 1 1 d . . . . .
H23 H 0.3460 0.2986 0.8397 0.032 Uiso 1 1 calc R U . . .
C24 C 0.44054(18) 0.20420(11) 0.88049(12) 0.0312(4) Uani 1 1 d . . . . .
H24A H 0.4478 0.2203 0.9325 0.047 Uiso 1 1 calc R U . . .
H24B H 0.5178 0.2155 0.8623 0.047 Uiso 1 1 calc R U . . .
H24C H 0.4256 0.1510 0.8775 0.047 Uiso 1 1 calc R U . . .
C25 C 0.21079(19) 0.22534(12) 0.86030(13) 0.0377(5) Uani 1 1 d . . . . .
H25A H 0.2164 0.2422 0.9120 0.057 Uiso 1 1 calc R U . . .
H25B H 0.1983 0.1719 0.8581 0.057 Uiso 1 1 calc R U . . .
H25C H 0.1405 0.2496 0.8287 0.057 Uiso 1 1 calc R U . . .
C26 C 0.38403(19) 0.31599(10) 0.56463(11) 0.0316(5) Uani 1 1 d . . . . .
H26 H 0.4042 0.3649 0.5890 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4985(2) 0.28866(12) 0.53496(14) 0.0447(6) Uani 1 1 d . . . . .
H27A H 0.5257 0.3264 0.5028 0.067 Uiso 1 1 calc R U . . .
H27B H 0.4776 0.2435 0.5060 0.067 Uiso 1 1 calc R U . . .
H27C H 0.5656 0.2785 0.5770 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2750(2) 0.32630(13) 0.49963(13) 0.0480(6) Uani 1 1 d . . . . .
H28A H 0.2991 0.3608 0.4632 0.072 Uiso 1 1 calc R U . . .
H28B H 0.2030 0.3459 0.5188 0.072 Uiso 1 1 calc R U . . .
H28C H 0.2532 0.2788 0.4754 0.072 Uiso 1 1 calc R U . . .
C29 C 0.78611(14) 0.43209(9) 0.73536(10) 0.0180(4) Uani 1 1 d . . . . .
C30 C 0.84204(15) 0.46752(9) 0.80119(10) 0.0213(4) Uani 1 1 d . . . . .
C31 C 0.84668(18) 0.43395(11) 0.87783(11) 0.0293(4) Uani 1 1 d . . . . .
H31 H 0.7740 0.4000 0.8757 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8406(2) 0.49137(14) 0.93889(12) 0.0408(5) Uani 1 1 d . . . . .
H32A H 0.8275 0.4666 0.9848 0.061 Uiso 1 1 calc R U . . .
H32B H 0.7717 0.5253 0.9223 0.061 Uiso 1 1 calc R U . . .
H32C H 0.9189 0.5190 0.9486 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9660(2) 0.38882(12) 0.89985(13) 0.0399(5) Uani 1 1 d . . . . .
H33A H 0.9689 0.3685 0.9501 0.060 Uiso 1 1 calc R U . . .
H33B H 1.0384 0.4206 0.8994 0.060 Uiso 1 1 calc R U . . .
H33C H 0.9670 0.3485 0.8641 0.060 Uiso 1 1 calc R U . . .
C34 C 0.90097(16) 0.53451(10) 0.79382(11) 0.0264(4) Uani 1 1 d . . . . .
H34 H 0.9372 0.5606 0.8375 0.032 Uiso 1 1 calc R U . . .
C35 C 0.90789(16) 0.56373(10) 0.72469(11) 0.0279(4) Uani 1 1 d . . . . .
H35 H 0.9483 0.6096 0.7211 0.033 Uiso 1 1 calc R U . . .
C36 C 0.85634(16) 0.52653(10) 0.66076(11) 0.0260(4) Uani 1 1 d . . . . .
H36 H 0.8635 0.5465 0.6134 0.031 Uiso 1 1 calc R U . . .
C37 C 0.79368(15) 0.45982(9) 0.66433(10) 0.0213(4) Uani 1 1 d . . . . .
C38 C 0.73995(18) 0.41848(11) 0.59331(11) 0.0293(4) Uani 1 1 d . . . . .
H38 H 0.6701 0.3872 0.6045 0.035 Uiso 1 1 calc R U . . .
C39 C 0.6885(2) 0.46818(12) 0.52745(12) 0.0367(5) Uani 1 1 d . . . . .
H39A H 0.6478 0.4380 0.4856 0.055 Uiso 1 1 calc R U . . .
H39B H 0.7568 0.4960 0.5121 0.055 Uiso 1 1 calc R U . . .
H39C H 0.6280 0.5024 0.5424 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8356(2) 0.36790(13) 0.56869(14) 0.0478(6) Uani 1 1 d . . . . .
H40A H 0.7974 0.3407 0.5240 0.072 Uiso 1 1 calc R U . . .
H40B H 0.8660 0.3331 0.6089 0.072 Uiso 1 1 calc R U . . .
H40C H 0.9053 0.3972 0.5573 0.072 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 B1 1.420(2) . ?
N1 C17 1.465(2) . ?
N1 C13 1.546(2) . ?
B1 C1 1.591(2) . ?
B1 C4 1.592(2) . ?
C1 N2 1.334(2) . ?
C1 N3 1.400(2) . ?
C2 C3 1.355(3) . ?
C2 N2 1.360(2) . ?
C2 H2 0.9500 . ?
C3 N3 1.371(2) . ?
C3 H3 0.9500 . ?
N3 C29 1.453(2) . ?
C4 C9 1.408(2) . ?
C4 C5 1.411(3) . ?
C6 C7 1.390(3) . ?
C6 C5 1.394(2) . ?
C6 H6 0.9500 . ?
C5 C11 1.514(2) . ?
C8 C7 1.378(3) . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C7 C12 1.505(3) . ?
C9 C10 1.501(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.522(3) . ?
C13 C16 1.525(3) . ?
C13 C14 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(3) . ?
C17 C22 1.413(2) . ?
C18 C19 1.400(2) . ?
C18 C26 1.523(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.514(3) . ?
C23 C25 1.535(3) . ?
C23 C24 1.537(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.528(3) . ?
C26 C28 1.536(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C37 1.401(2) . ?
C29 C30 1.401(2) . ?
C30 C34 1.394(2) . ?
C30 C31 1.513(3) . ?
C31 C32 1.533(3) . ?
C31 C33 1.533(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.377(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.520(3) . ?
C38 C40 1.516(3) . ?
C38 C39 1.526(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
B1 N1 C17 121.75(14) . . ?
B1 N1 C13 124.89(14) . . ?
C17 N1 C13 113.35(13) . . ?
N1 B1 C1 119.13(15) . . ?
N1 B1 C4 122.80(15) . . ?
C1 B1 C4 117.63(14) . . ?
N2 C1 N3 108.83(14) . . ?
N2 C1 B1 123.79(14) . . ?
N3 C1 B1 127.18(14) . . ?
C3 C2 N2 110.33(16) . . ?
C3 C2 H2 124.8 . . ?
N2 C2 H2 124.8 . . ?
C1 N2 C2 107.22(14) . . ?
C2 C3 N3 106.78(15) . . ?
C2 C3 H3 126.6 . . ?
N3 C3 H3 126.6 . . ?
C3 N3 C1 106.82(14) . . ?
C3 N3 C29 120.15(14) . . ?
C1 N3 C29 132.97(13) . . ?
C9 C4 C5 117.66(15) . . ?
C9 C4 B1 125.33(16) . . ?
C5 C4 B1 117.00(14) . . ?
C7 C6 C5 122.09(18) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C5 C4 120.05(16) . . ?
C6 C5 C11 118.12(17) . . ?
C4 C5 C11 121.82(15) . . ?
C7 C8 C9 122.05(16) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C7 C6 117.63(16) . . ?
C8 C7 C12 121.09(17) . . ?
C6 C7 C12 121.27(18) . . ?
C8 C9 C4 120.30(17) . . ?
C8 C9 C10 117.41(15) . . ?
C4 C9 C10 122.28(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 109.04(15) . . ?
C15 C13 C14 107.59(15) . . ?
C16 C13 C14 106.40(15) . . ?
C15 C13 N1 112.43(15) . . ?
C16 C13 N1 109.99(14) . . ?
C14 C13 N1 111.16(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.68(16) . . ?
C18 C17 N1 120.33(15) . . ?
C22 C17 N1 118.94(16) . . ?
C19 C18 C17 118.39(17) . . ?
C19 C18 C26 117.37(17) . . ?
C17 C18 C26 124.21(16) . . ?
C20 C19 C18 121.56(19) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 119.50(17) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.74(18) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.08(18) . . ?
C21 C22 C23 118.77(16) . . ?
C17 C22 C23 123.14(16) . . ?
C22 C23 C25 113.23(16) . . ?
C22 C23 C24 111.56(15) . . ?
C25 C23 C24 109.05(16) . . ?
C22 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C27 110.42(17) . . ?
C18 C26 C28 111.55(17) . . ?
C27 C26 C28 109.95(19) . . ?
C18 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C29 C30 122.28(15) . . ?
C37 C29 N3 118.84(15) . . ?
C30 C29 N3 118.52(15) . . ?
C34 C30 C29 117.34(16) . . ?
C34 C30 C31 119.87(17) . . ?
C29 C30 C31 122.69(16) . . ?
C30 C31 C32 113.13(17) . . ?
C30 C31 C33 110.32(15) . . ?
C32 C31 C33 108.46(17) . . ?
C30 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C33 C31 H31 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 121.55(17) . . ?
C35 C34 H34 119.2 . . ?
C30 C34 H34 119.2 . . ?
C36 C35 C34 120.04(17) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.20(18) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C29 117.50(16) . . ?
C36 C37 C38 120.59(17) . . ?
C29 C37 C38 121.89(16) . . ?
C40 C38 C37 111.45(16) . . ?
C40 C38 C39 107.83(17) . . ?
C37 C38 C39 114.10(16) . . ?
C40 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
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 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C17 N1 B1 C1 1.9(2) . . . . ?
C13 N1 B1 C1 -177.19(15) . . . . ?
C17 N1 B1 C4 -170.41(16) . . . . ?
C13 N1 B1 C4 10.5(3) . . . . ?
N1 B1 C1 N2 -25.9(3) . . . . ?
C4 B1 C1 N2 146.79(17) . . . . ?
N1 B1 C1 N3 159.81(17) . . . . ?
C4 B1 C1 N3 -27.5(3) . . . . ?
N3 C1 N2 C2 -0.4(2) . . . . ?
B1 C1 N2 C2 -175.57(17) . . . . ?
C3 C2 N2 C1 -0.5(2) . . . . ?
N2 C2 C3 N3 1.2(2) . . . . ?
C2 C3 N3 C1 -1.4(2) . . . . ?
C2 C3 N3 C29 -178.94(17) . . . . ?
N2 C1 N3 C3 1.1(2) . . . . ?
B1 C1 N3 C3 176.11(17) . . . . ?
N2 C1 N3 C29 178.20(17) . . . . ?
B1 C1 N3 C29 -6.8(3) . . . . ?
N1 B1 C4 C9 -89.5(2) . . . . ?
C1 B1 C4 C9 98.1(2) . . . . ?
N1 B1 C4 C5 89.4(2) . . . . ?
C1 B1 C4 C5 -82.98(19) . . . . ?
C7 C6 C5 C4 -1.8(3) . . . . ?
C7 C6 C5 C11 179.49(17) . . . . ?
C9 C4 C5 C6 5.0(2) . . . . ?
B1 C4 C5 C6 -173.99(16) . . . . ?
C9 C4 C5 C11 -176.30(15) . . . . ?
B1 C4 C5 C11 4.7(2) . . . . ?
C9 C8 C7 C6 2.0(3) . . . . ?
C9 C8 C7 C12 -179.15(17) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C5 C6 C7 C12 179.38(18) . . . . ?
C7 C8 C9 C4 1.3(3) . . . . ?
C7 C8 C9 C10 -177.62(16) . . . . ?
C5 C4 C9 C8 -4.8(2) . . . . ?
B1 C4 C9 C8 174.11(15) . . . . ?
C5 C4 C9 C10 174.08(15) . . . . ?
B1 C4 C9 C10 -7.0(3) . . . . ?
B1 N1 C13 C15 -59.6(2) . . . . ?
C17 N1 C13 C15 121.28(16) . . . . ?
B1 N1 C13 C16 62.1(2) . . . . ?
C17 N1 C13 C16 -116.99(16) . . . . ?
B1 N1 C13 C14 179.71(17) . . . . ?
C17 N1 C13 C14 0.6(2) . . . . ?
B1 N1 C17 C18 -86.2(2) . . . . ?
C13 N1 C17 C18 92.93(18) . . . . ?
B1 N1 C17 C22 96.3(2) . . . . ?
C13 N1 C17 C22 -84.60(19) . . . . ?
C22 C17 C18 C19 2.1(3) . . . . ?
N1 C17 C18 C19 -175.36(15) . . . . ?
C22 C17 C18 C26 -176.05(17) . . . . ?
N1 C17 C18 C26 6.5(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C26 C18 C19 C20 178.07(18) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C20 C21 C22 C23 -177.81(17) . . . . ?
C18 C17 C22 C21 -2.4(2) . . . . ?
N1 C17 C22 C21 175.14(15) . . . . ?
C18 C17 C22 C23 176.13(16) . . . . ?
N1 C17 C22 C23 -6.4(2) . . . . ?
C21 C22 C23 C25 -57.0(2) . . . . ?
C17 C22 C23 C25 124.46(18) . . . . ?
C21 C22 C23 C24 66.4(2) . . . . ?
C17 C22 C23 C24 -112.07(19) . . . . ?
C19 C18 C26 C27 -59.9(2) . . . . ?
C17 C18 C26 C27 118.33(19) . . . . ?
C19 C18 C26 C28 62.7(2) . . . . ?
C17 C18 C26 C28 -119.1(2) . . . . ?
C3 N3 C29 C37 86.7(2) . . . . ?
C1 N3 C29 C37 -90.1(2) . . . . ?
C3 N3 C29 C30 -86.6(2) . . . . ?
C1 N3 C29 C30 96.6(2) . . . . ?
C37 C29 C30 C34 3.4(2) . . . . ?
N3 C29 C30 C34 176.48(14) . . . . ?
C37 C29 C30 C31 -173.06(16) . . . . ?
N3 C29 C30 C31 0.0(2) . . . . ?
C34 C30 C31 C32 36.4(2) . . . . ?
C29 C30 C31 C32 -147.26(17) . . . . ?
C34 C30 C31 C33 -85.3(2) . . . . ?
C29 C30 C31 C33 91.1(2) . . . . ?
C29 C30 C34 C35 -2.2(3) . . . . ?
C31 C30 C34 C35 174.39(16) . . . . ?
C30 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C37 1.6(3) . . . . ?
C35 C36 C37 C29 -0.4(3) . . . . ?
C35 C36 C37 C38 -178.52(16) . . . . ?
C30 C29 C37 C36 -2.1(2) . . . . ?
N3 C29 C37 C36 -175.21(14) . . . . ?
C30 C29 C37 C38 175.94(16) . . . . ?
N3 C29 C37 C38 2.9(2) . . . . ?
C36 C37 C38 C40 87.0(2) . . . . ?
C29 C37 C38 C40 -91.0(2) . . . . ?
C36 C37 C38 C39 -35.4(2) . . . . ?
C29 C37 C38 C39 146.55(17) . . . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.046

