# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1563219'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-04 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         'C20 H34 B N'
_chemical_formula_sum            'C20 H34 B N'
_chemical_formula_weight         299.29

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                   9.4869(7)
_cell_length_b                   16.4069(12)
_cell_length_c                   12.2003(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.931(2)
_cell_angle_gamma                90
_cell_volume                     1894.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9221
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.91
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42434
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         27.972
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4532
_reflns_number_gt                3962
_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. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0524P)²+0.6972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4532
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.49580(8) 0.30752(5) 0.61361(6) 0.01152(17) Uani 1 1 d . . . . .
C1 C 0.48962(9) 0.23123(6) 0.64388(8) 0.01210(19) Uani 1 1 d . . . . .
C2 C 0.42011(10) 0.32760(6) 0.50205(8) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.28519(11) 0.37591(7) 0.51737(9) 0.0212(2) Uani 1 1 d . . . . .
H3A H 0.2377 0.3869 0.4469 0.032 Uiso 1 1 calc R U . . .
H3B H 0.3089 0.4264 0.5538 0.032 Uiso 1 1 calc R U . . .
H3C H 0.2242 0.3448 0.5610 0.032 Uiso 1 1 calc R U . . .
C4 C 0.51228(12) 0.37742(7) 0.42963(9) 0.0221(2) Uani 1 1 d . . . . .
H4A H 0.4602 0.3896 0.3613 0.033 Uiso 1 1 calc R U . . .
H4B H 0.5953 0.3468 0.4155 0.033 Uiso 1 1 calc R U . . .
H4C H 0.5394 0.4273 0.4664 0.033 Uiso 1 1 calc R U . . .
C5 C 0.39353(11) 0.24110(6) 0.45753(8) 0.0183(2) Uani 1 1 d . . . . .
H5A H 0.4647 0.2263 0.4077 0.022 Uiso 1 1 calc R U . . .
H5B H 0.3013 0.2377 0.4182 0.022 Uiso 1 1 calc R U . . .
C6 C 0.40095(10) 0.18389(6) 0.55724(8) 0.0150(2) Uani 1 1 d . . . . .
C7 C 0.25500(11) 0.16876(7) 0.60173(10) 0.0229(2) Uani 1 1 d . . . . .
H7A H 0.1957 0.1404 0.5474 0.034 Uiso 1 1 calc R U . . .
H7B H 0.2124 0.2200 0.6181 0.034 Uiso 1 1 calc R U . . .
H7C H 0.2660 0.1365 0.6674 0.034 Uiso 1 1 calc R U . . .
C8 C 0.46732(11) 0.10173(6) 0.53187(9) 0.0192(2) Uani 1 1 d . . . . .
H8A H 0.4101 0.0747 0.4749 0.029 Uiso 1 1 calc R U . . .
H8B H 0.4731 0.0686 0.5969 0.029 Uiso 1 1 calc R U . . .
H8C H 0.5605 0.1103 0.5079 0.029 Uiso 1 1 calc R U . . .
C9 C 0.56112(10) 0.37098(5) 0.68332(7) 0.01244(19) Uani 1 1 d . . . . .
C10 C 0.48197(10) 0.40709(6) 0.76360(8) 0.01403(19) Uani 1 1 d . . . . .
C11 C 0.33675(10) 0.37740(6) 0.79167(8) 0.0168(2) Uani 1 1 d . . . . .
H11 H 0.3041 0.3369 0.7366 0.020 Uiso 1 1 calc R U . . .
C12 C 0.34654(12) 0.33581(7) 0.90435(9) 0.0252(2) Uani 1 1 d . . . . .
H12A H 0.2561 0.3135 0.9187 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3744 0.3751 0.9600 0.038 Uiso 1 1 calc R U . . .
H12C H 0.4152 0.2928 0.9049 0.038 Uiso 1 1 calc R U . . .
C13 C 0.22794(11) 0.44640(7) 0.79000(10) 0.0232(2) Uani 1 1 d . . . . .
H13A H 0.1364 0.4242 0.8013 0.035 Uiso 1 1 calc R U . . .
H13B H 0.2251 0.4736 0.7202 0.035 Uiso 1 1 calc R U . . .
H13C H 0.2541 0.4846 0.8474 0.035 Uiso 1 1 calc R U . . .
C14 C 0.54517(11) 0.47046(6) 0.82563(8) 0.0173(2) Uani 1 1 d . . . . .
H14 H 0.4947 0.4959 0.8787 0.021 Uiso 1 1 calc R U . . .
C15 C 0.68091(11) 0.49617(6) 0.80993(8) 0.0192(2) Uani 1 1 d . . . . .
H15 H 0.7199 0.5396 0.8506 0.023 Uiso 1 1 calc R U . . .
C16 C 0.75874(11) 0.45725(6) 0.73368(8) 0.0182(2) Uani 1 1 d . . . . .
H16 H 0.8508 0.4741 0.7248 0.022 Uiso 1 1 calc R U . . .
C17 C 0.70190(10) 0.39310(6) 0.66970(8) 0.01403(19) Uani 1 1 d . . . . .
C18 C 0.79620(10) 0.34725(6) 0.59475(8) 0.0159(2) Uani 1 1 d . . . . .
H18 H 0.7361 0.3109 0.5481 0.019 Uiso 1 1 calc R U . . .
C19 C 0.90293(11) 0.29441(7) 0.66289(9) 0.0215(2) Uani 1 1 d . . . . .
H19A H 0.9582 0.2635 0.6146 0.032 Uiso 1 1 calc R U . . .
H19B H 0.8533 0.2578 0.7081 0.032 Uiso 1 1 calc R U . . .
H19C H 0.9641 0.3288 0.7087 0.032 Uiso 1 1 calc R U . . .
C20 C 0.87393(12) 0.40389(7) 0.51963(9) 0.0254(2) Uani 1 1 d . . . . .
H20A H 0.9269 0.3719 0.4709 0.038 Uiso 1 1 calc R U . . .
H20B H 0.9372 0.4384 0.5634 0.038 Uiso 1 1 calc R U . . .
H20C H 0.8066 0.4369 0.4774 0.038 Uiso 1 1 calc R U . . .
B1 B 0.56397(13) 0.19097(7) 0.75061(9) 0.0176(2) Uani 1 1 d . . . . .
H1A H 0.6613(16) 0.1600(9) 0.7176(12) 0.038(4) Uiso 1 1 d . . . . .
H1B H 0.4927(17) 0.1410(10) 0.7798(13) 0.040(4) Uiso 1 1 d . . . . .
H1C H 0.5993(15) 0.2359(9) 0.8152(12) 0.030(4) Uiso 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
N1 C1 1.3076(12) . ?
N1 C9 1.4557(11) . ?
N1 C2 1.5305(12) . ?
C1 C6 1.5186(13) . ?
C1 B1 1.5822(14) . ?
C2 C4 1.5229(14) . ?
C2 C3 1.5280(14) . ?
C2 C5 1.5342(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.5343(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.5283(13) . ?
C6 C7 1.5416(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C17 1.4049(13) . ?
C9 C10 1.4053(13) . ?
C10 C14 1.3968(13) . ?
C10 C11 1.5223(13) . ?
C11 C13 1.5312(14) . ?
C11 C12 1.5318(15) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.3808(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.3830(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.3964(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.5213(13) . ?
C18 C20 1.5297(14) . ?
C18 C19 1.5339(14) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 H1A 1.151(15) . ?
B1 H1B 1.136(16) . ?
B1 H1C 1.113(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 123.04(8) . . ?
C1 N1 C2 115.45(8) . . ?
C9 N1 C2 121.38(7) . . ?
N1 C1 C6 109.05(8) . . ?
N1 C1 B1 127.30(9) . . ?
C6 C1 B1 123.63(8) . . ?
C4 C2 C3 108.15(8) . . ?
C4 C2 N1 112.23(8) . . ?
C3 C2 N1 110.41(8) . . ?
C4 C2 C5 112.22(8) . . ?
C3 C2 C5 113.86(8) . . ?
N1 C2 C5 99.87(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.72(8) . . ?
C2 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C2 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C1 C6 C8 112.08(8) . . ?
C1 C6 C5 103.42(8) . . ?
C8 C6 C5 112.10(8) . . ?
C1 C6 C7 107.77(8) . . ?
C8 C6 C7 108.77(8) . . ?
C5 C6 C7 112.59(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 122.09(9) . . ?
C17 C9 N1 119.06(8) . . ?
C10 C9 N1 118.84(8) . . ?
C14 C10 C9 117.48(9) . . ?
C14 C10 C11 118.54(9) . . ?
C9 C10 C11 123.85(9) . . ?
C10 C11 C13 112.34(8) . . ?
C10 C11 C12 110.14(9) . . ?
C13 C11 C12 109.92(9) . . ?
C10 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.46(9) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C14 C15 C16 119.89(9) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 121.36(9) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C9 117.54(9) . . ?
C16 C17 C18 119.22(9) . . ?
C9 C17 C18 123.11(9) . . ?
C17 C18 C20 112.78(8) . . ?
C17 C18 C19 110.32(8) . . ?
C20 C18 C19 109.92(9) . . ?
C17 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 B1 H1A 102.7(8) . . ?
C1 B1 H1B 108.5(8) . . ?
H1A B1 H1B 107.4(11) . . ?
C1 B1 H1C 113.7(7) . . ?
H1A B1 H1C 109.3(10) . . ?
H1B B1 H1C 114.4(10) . . ?

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
C9 N1 C1 C6 173.82(8) . . . . ?
C2 N1 C1 C6 -2.04(11) . . . . ?
C9 N1 C1 B1 -7.87(15) . . . . ?
C2 N1 C1 B1 176.27(9) . . . . ?
C1 N1 C2 C4 -131.49(9) . . . . ?
C9 N1 C2 C4 52.57(11) . . . . ?
C1 N1 C2 C3 107.76(10) . . . . ?
C9 N1 C2 C3 -68.18(11) . . . . ?
C1 N1 C2 C5 -12.43(10) . . . . ?
C9 N1 C2 C5 171.64(8) . . . . ?
C4 C2 C5 C6 140.34(8) . . . . ?
C3 C2 C5 C6 -96.38(10) . . . . ?
N1 C2 C5 C6 21.27(9) . . . . ?
N1 C1 C6 C8 136.69(9) . . . . ?
B1 C1 C6 C8 -41.69(12) . . . . ?
N1 C1 C6 C5 15.76(10) . . . . ?
B1 C1 C6 C5 -162.63(9) . . . . ?
N1 C1 C6 C7 -103.67(9) . . . . ?
B1 C1 C6 C7 77.95(11) . . . . ?
C2 C5 C6 C1 -23.23(10) . . . . ?
C2 C5 C6 C8 -144.15(8) . . . . ?
C2 C5 C6 C7 92.82(10) . . . . ?
C1 N1 C9 C17 96.05(11) . . . . ?
C2 N1 C9 C17 -88.32(11) . . . . ?
C1 N1 C9 C10 -82.75(11) . . . . ?
C2 N1 C9 C10 92.87(11) . . . . ?
C17 C9 C10 C14 4.23(14) . . . . ?
N1 C9 C10 C14 -177.01(8) . . . . ?
C17 C9 C10 C11 -171.44(9) . . . . ?
N1 C9 C10 C11 7.32(14) . . . . ?
C14 C10 C11 C13 55.45(12) . . . . ?
C9 C10 C11 C13 -128.91(10) . . . . ?
C14 C10 C11 C12 -67.44(12) . . . . ?
C9 C10 C11 C12 108.20(11) . . . . ?
C9 C10 C14 C15 -0.81(15) . . . . ?
C11 C10 C14 C15 175.10(9) . . . . ?
C10 C14 C15 C16 -1.98(16) . . . . ?
C14 C15 C16 C17 1.47(16) . . . . ?
C15 C16 C17 C9 1.79(15) . . . . ?
C15 C16 C17 C18 -174.37(9) . . . . ?
C10 C9 C17 C16 -4.71(14) . . . . ?
N1 C9 C17 C16 176.53(8) . . . . ?
C10 C9 C17 C18 171.29(9) . . . . ?
N1 C9 C17 C18 -7.47(14) . . . . ?
C16 C17 C18 C20 -51.98(12) . . . . ?
C9 C17 C18 C20 132.08(10) . . . . ?
C16 C17 C18 C19 71.35(12) . . . . ?
C9 C17 C18 C19 -104.59(11) . . . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.040


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1563221'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-04 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         'C25 H44 B N'
_chemical_formula_sum            'C25 H44 B N'
_chemical_formula_weight         369.42

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                   15.4830(17)
_cell_length_b                   9.8194(10)
_cell_length_c                   16.6483(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.121(4)
_cell_angle_gamma                90
_cell_volume                     2443.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.05
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.332
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52145
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         27.090
_diffrn_reflns_theta_full        25.242
_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             5369
_reflns_number_gt                3951
_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.
 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.  
 _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. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0396P)²+1.0142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5369
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.58523(8) 0.72825(14) 0.26942(8) 0.0142(3) Uani 1 1 d . . . . .
H1B H 0.5301(10) 0.5342(16) 0.3084(10) 0.025(4) Uiso 1 1 d . . . . .
H1A H 0.6296(11) 0.5106(17) 0.2724(10) 0.030(4) Uiso 1 1 d . . . . .
C2 C 0.62659(9) 0.94394(14) 0.33774(9) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.55133(10) 1.04761(15) 0.32800(10) 0.0230(3) Uani 1 1 d . . . . .
H3A H 0.5752 1.1395 0.3257 0.034 Uiso 1 1 calc R U . . .
H3B H 0.5253 1.0409 0.3756 0.034 Uiso 1 1 calc R U . . .
H3C H 0.5051 1.0291 0.2765 0.034 Uiso 1 1 calc R U . . .
C4 C 0.69684(10) 0.97526(15) 0.41828(9) 0.0228(3) Uani 1 1 d . . . . .
H4A H 0.7163 1.0701 0.4176 0.034 Uiso 1 1 calc R U . . .
H4B H 0.7483 0.9146 0.4235 0.034 Uiso 1 1 calc R U . . .
H4C H 0.6712 0.9612 0.4656 0.034 Uiso 1 1 calc R U . . .
C5 C 0.66565(9) 0.93672(14) 0.26252(9) 0.0171(3) Uani 1 1 d . . . . .
H5A H 0.7312 0.9225 0.2808 0.021 Uiso 1 1 calc R U . . .
H5B H 0.6537 1.0225 0.2302 0.021 Uiso 1 1 calc R U . . .
C6 C 0.62006(9) 0.81595(14) 0.20893(8) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.54124(9) 0.86416(15) 0.13731(9) 0.0197(3) Uani 1 1 d . . . . .
H7A H 0.5632 0.9276 0.1017 0.029 Uiso 1 1 calc R U . . .
H7B H 0.4969 0.9102 0.1603 0.029 Uiso 1 1 calc R U . . .
H7C H 0.5135 0.7854 0.1044 0.029 Uiso 1 1 calc R U . . .
C8 C 0.68706(9) 0.73711(15) 0.17342(9) 0.0193(3) Uani 1 1 d . . . . .
H8A H 0.7108 0.7971 0.1372 0.029 Uiso 1 1 calc R U . . .
H8B H 0.6570 0.6592 0.1412 0.029 Uiso 1 1 calc R U . . .
H8C H 0.7363 0.7046 0.2191 0.029 Uiso 1 1 calc R U . . .
C9 C 0.55847(9) 0.75151(13) 0.40730(8) 0.0139(3) Uani 1 1 d . . . . .
C10 C 0.46815(9) 0.76964(14) 0.40615(8) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.39622(9) 0.81594(15) 0.33011(9) 0.0201(3) Uani 1 1 d . . . . .
H11 H 0.4264 0.8448 0.2866 0.024 Uiso 1 1 calc R U . . .
C12 C 0.34144(10) 0.93700(16) 0.34813(11) 0.0295(4) Uani 1 1 d . . . . .
H12A H 0.3006 0.9685 0.2961 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3819 1.0112 0.3730 0.044 Uiso 1 1 calc R U . . .
H12C H 0.3068 0.9086 0.3868 0.044 Uiso 1 1 calc R U . . .
C13 C 0.33424(10) 0.69562(16) 0.29536(10) 0.0261(3) Uani 1 1 d . . . . .
H13A H 0.2906 0.7236 0.2441 0.039 Uiso 1 1 calc R U . . .
H13B H 0.3027 0.6670 0.3365 0.039 Uiso 1 1 calc R U . . .
H13C H 0.3699 0.6195 0.2834 0.039 Uiso 1 1 calc R U . . .
C14 C 0.44239(10) 0.73100(14) 0.47689(9) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.3822 0.7450 0.4786 0.025 Uiso 1 1 calc R U . . .
C15 C 0.50189(10) 0.67280(15) 0.54473(9) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.4826 0.6477 0.5924 0.027 Uiso 1 1 calc R U . . .
C16 C 0.58944(10) 0.65127(15) 0.54294(9) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.6298 0.6095 0.5893 0.025 Uiso 1 1 calc R U . . .
C17 C 0.61992(9) 0.68957(14) 0.47454(8) 0.0168(3) Uani 1 1 d . . . . .
C18 C 0.71554(9) 0.65448(15) 0.47406(9) 0.0208(3) Uani 1 1 d . . . . .
H18 H 0.7280 0.6974 0.4237 0.025 Uiso 1 1 calc R U . . .
C19 C 0.72688(10) 0.50014(16) 0.46782(10) 0.0270(4) Uani 1 1 d . . . . .
H19A H 0.7880 0.4799 0.4651 0.040 Uiso 1 1 calc R U . . .
H19B H 0.6843 0.4659 0.4175 0.040 Uiso 1 1 calc R U . . .
H19C H 0.7156 0.4559 0.5169 0.040 Uiso 1 1 calc R U . . .
C20 C 0.78461(11) 0.70894(18) 0.55118(10) 0.0315(4) Uani 1 1 d . . . . .
H20A H 0.8449 0.6974 0.5438 0.047 Uiso 1 1 calc R U . . .
H20B H 0.7796 0.6583 0.6005 0.047 Uiso 1 1 calc R U . . .
H20C H 0.7734 0.8058 0.5584 0.047 Uiso 1 1 calc R U . . .
C21 C 0.49181(9) 0.53514(13) 0.16406(8) 0.0164(3) Uani 1 1 d . . . . .
H21A H 0.4352 0.5862 0.1572 0.020 Uiso 1 1 calc R U . . .
H21B H 0.5210 0.5701 0.1219 0.020 Uiso 1 1 calc R U . . .
C22 C 0.46791(9) 0.38376(14) 0.14399(8) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.42047(10) 0.32309(15) 0.20528(9) 0.0226(3) Uani 1 1 d . . . . .
H23A H 0.4023 0.2294 0.1888 0.034 Uiso 1 1 calc R U . . .
H23B H 0.3674 0.3777 0.2051 0.034 Uiso 1 1 calc R U . . .
H23C H 0.4612 0.3232 0.2613 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40439(11) 0.37398(17) 0.05639(9) 0.0296(4) Uani 1 1 d . . . . .
H24A H 0.3899 0.2782 0.0426 0.044 Uiso 1 1 calc R U . . .
H24B H 0.4334 0.4130 0.0160 0.044 Uiso 1 1 calc R U . . .
H24C H 0.3493 0.4245 0.0546 0.044 Uiso 1 1 calc R U . . .
C25 C 0.55252(11) 0.30189(16) 0.14593(11) 0.0286(4) Uani 1 1 d . . . . .
H25A H 0.5364 0.2068 0.1316 0.043 Uiso 1 1 calc R U . . .
H25B H 0.5933 0.3062 0.2018 0.043 Uiso 1 1 calc R U . . .
H25C H 0.5820 0.3402 0.1056 0.043 Uiso 1 1 calc R U . . .
B1 B 0.55677(11) 0.57116(16) 0.25622(10) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.58974(7) 0.79935(11) 0.33706(7) 0.0131(2) 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
C1 N1 1.3112(17) . ?
C1 C6 1.5263(18) . ?
C1 B1 1.604(2) . ?
C2 C4 1.521(2) . ?
C2 C3 1.524(2) . ?
C2 C5 1.5278(19) . ?
C2 N1 1.5290(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5402(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.5313(19) . ?
C6 C7 1.5414(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.4045(19) . ?
C9 C10 1.4049(19) . ?
C9 N1 1.4554(16) . ?
C10 C14 1.3911(19) . ?
C10 C11 1.5212(19) . ?
C11 C12 1.535(2) . ?
C11 C13 1.537(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.5221(19) . ?
C18 C19 1.532(2) . ?
C18 C20 1.537(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5472(19) . ?
C21 B1 1.639(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(2) . ?
C22 C25 1.530(2) . ?
C22 C24 1.535(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
B1 H1B 1.116(15) . ?
B1 H1A 1.240(16) . ?

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 C1 C6 108.50(11) . . ?
N1 C1 B1 125.53(12) . . ?
C6 C1 B1 125.73(12) . . ?
C4 C2 C3 108.05(12) . . ?
C4 C2 C5 112.76(12) . . ?
C3 C2 C5 113.52(12) . . ?
C4 C2 N1 111.95(11) . . ?
C3 C2 N1 110.25(11) . . ?
C5 C2 N1 100.23(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.91(11) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C1 C6 C8 111.16(11) . . ?
C1 C6 C5 103.87(10) . . ?
C8 C6 C5 111.01(11) . . ?
C1 C6 C7 109.82(11) . . ?
C8 C6 C7 109.63(11) . . ?
C5 C6 C7 111.24(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 122.05(12) . . ?
C17 C9 N1 118.82(12) . . ?
C10 C9 N1 119.13(12) . . ?
C14 C10 C9 117.26(13) . . ?
C14 C10 C11 118.47(12) . . ?
C9 C10 C11 124.01(12) . . ?
C10 C11 C12 113.01(12) . . ?
C10 C11 C13 109.46(12) . . ?
C12 C11 C13 110.27(12) . . ?
C10 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.86(13) . . ?
C15 C14 H14 119.1 . . ?
C10 C14 H14 119.1 . . ?
C16 C15 C14 119.68(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.36(14) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C9 117.70(13) . . ?
C16 C17 C18 118.72(13) . . ?
C9 C17 C18 123.46(12) . . ?
C17 C18 C19 110.68(12) . . ?
C17 C18 C20 112.50(12) . . ?
C19 C18 C20 109.49(13) . . ?
C17 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 B1 117.60(11) . . ?
C22 C21 H21A 107.9 . . ?
B1 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
B1 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C25 109.86(12) . . ?
C23 C22 C24 108.08(12) . . ?
C25 C22 C24 108.66(12) . . ?
C23 C22 C21 111.14(12) . . ?
C25 C22 C21 110.18(12) . . ?
C24 C22 C21 108.85(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 B1 C21 114.55(12) . . ?
C1 B1 H1B 110.5(8) . . ?
C21 B1 H1B 113.4(8) . . ?
C1 B1 H1A 103.3(8) . . ?
C21 B1 H1A 113.7(8) . . ?
H1B B1 H1A 100.0(11) . . ?
C1 N1 C9 124.32(11) . . ?
C1 N1 C2 115.91(11) . . ?
C9 N1 C2 119.70(10) . . ?

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
C4 C2 C5 C6 139.20(12) . . . . ?
C3 C2 C5 C6 -97.50(13) . . . . ?
N1 C2 C5 C6 20.02(13) . . . . ?
N1 C1 C6 C8 132.41(12) . . . . ?
B1 C1 C6 C8 -42.24(17) . . . . ?
N1 C1 C6 C5 12.97(14) . . . . ?
B1 C1 C6 C5 -161.68(12) . . . . ?
N1 C1 C6 C7 -106.09(12) . . . . ?
B1 C1 C6 C7 79.26(16) . . . . ?
C2 C5 C6 C1 -20.88(14) . . . . ?
C2 C5 C6 C8 -140.43(12) . . . . ?
C2 C5 C6 C7 97.20(13) . . . . ?
C17 C9 C10 C14 3.8(2) . . . . ?
N1 C9 C10 C14 -175.69(12) . . . . ?
C17 C9 C10 C11 -170.31(13) . . . . ?
N1 C9 C10 C11 10.2(2) . . . . ?
C14 C10 C11 C12 57.43(17) . . . . ?
C9 C10 C11 C12 -128.58(14) . . . . ?
C14 C10 C11 C13 -65.88(16) . . . . ?
C9 C10 C11 C13 108.11(15) . . . . ?
C9 C10 C14 C15 -2.2(2) . . . . ?
C11 C10 C14 C15 172.24(13) . . . . ?
C10 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C9 0.2(2) . . . . ?
C15 C16 C17 C18 -175.99(13) . . . . ?
C10 C9 C17 C16 -2.8(2) . . . . ?
N1 C9 C17 C16 176.63(12) . . . . ?
C10 C9 C17 C18 173.19(13) . . . . ?
N1 C9 C17 C18 -7.36(19) . . . . ?
C16 C17 C18 C19 67.65(17) . . . . ?
C9 C17 C18 C19 -108.32(15) . . . . ?
C16 C17 C18 C20 -55.20(18) . . . . ?
C9 C17 C18 C20 128.84(14) . . . . ?
B1 C21 C22 C23 59.13(16) . . . . ?
B1 C21 C22 C25 -62.88(16) . . . . ?
B1 C21 C22 C24 178.06(12) . . . . ?
N1 C1 B1 C21 139.12(13) . . . . ?
C6 C1 B1 C21 -47.12(18) . . . . ?
C22 C21 B1 C1 175.01(12) . . . . ?
C6 C1 N1 C9 177.05(11) . . . . ?
B1 C1 N1 C9 -8.3(2) . . . . ?
C6 C1 N1 C2 0.09(15) . . . . ?
B1 C1 N1 C2 174.75(12) . . . . ?
C17 C9 N1 C1 94.39(15) . . . . ?
C10 C9 N1 C1 -86.14(16) . . . . ?
C17 C9 N1 C2 -88.75(15) . . . . ?
C10 C9 N1 C2 90.71(15) . . . . ?
C4 C2 N1 C1 -132.80(13) . . . . ?
C3 C2 N1 C1 106.89(13) . . . . ?
C5 C2 N1 C1 -13.02(14) . . . . ?
C4 C2 N1 C9 50.09(15) . . . . ?
C3 C2 N1 C9 -70.22(15) . . . . ?
C5 C2 N1 C9 169.86(11) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.042


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_final_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1563220'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-04 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         'C29 H44 B N'
_chemical_formula_sum            'C29 H44 B N'
_chemical_formula_weight         417.46

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                   13.724(3)
_cell_length_b                   16.513(3)
_cell_length_c                   23.647(5)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 105.61(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     5161(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.88
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.674
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Photon Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124895
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12282
_reflns_number_gt                8280
_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. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
the asymmetric unit contains 2 distinct borane molecules of same formula.
the second one, centered on B2, presents a 2-fold disorder in the CAAC backbone
(C33>C35,C37,C38) modelled in a 93:7 ratio. As a result the ADPs of these atoms were 
restrained to be similar to C32 and C36 using SIMU 0.002 and
the C36-C37B/C38B bond length restrained to be similar to C36-C37A.
To avoid H-H bumbing to the PART -1, the distance between H41 and H34E was restrained to
be greater than 2.2 angstroem.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+3.0339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12282
_refine_ls_number_parameters     647
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_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 0.44612(10) 0.25529(8) 0.67964(6) 0.0096(3) Uani 1 1 d . . . . .
N2 N 0.69995(10) 0.24681(8) 0.42957(6) 0.0101(3) Uani 1 1 d . . . . .
C1 C 0.38598(12) 0.23325(10) 0.62863(7) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.39591(12) 0.26101(10) 0.73015(7) 0.0124(3) Uani 1 1 d . . . . .
C3 C 0.37979(14) 0.34956(11) 0.74428(8) 0.0197(4) Uani 1 1 d . . . . .
H3A H 0.3403 0.3521 0.7731 0.030 Uiso 1 1 calc R U . . .
H3B H 0.3432 0.3776 0.7083 0.030 Uiso 1 1 calc R U . . .
H3C H 0.4456 0.3757 0.7604 0.030 Uiso 1 1 calc R U . . .
C4 C 0.45705(13) 0.21950(11) 0.78591(8) 0.0213(4) Uani 1 1 d . . . . .
H4A H 0.4226 0.2261 0.8169 0.032 Uiso 1 1 calc R U . . .
H4B H 0.5245 0.2439 0.7985 0.032 Uiso 1 1 calc R U . . .
H4C H 0.4634 0.1617 0.7782 0.032 Uiso 1 1 calc R U . . .
C5 C 0.29613(12) 0.21723(10) 0.70273(7) 0.0146(3) Uani 1 1 d . . . . .
H5A H 0.2396 0.2447 0.7136 0.018 Uiso 1 1 calc R U . . .
H5B H 0.2997 0.1605 0.7166 0.018 Uiso 1 1 calc R U . . .
C6 C 0.27971(12) 0.21973(10) 0.63572(7) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.22728(14) 0.14162(11) 0.60785(8) 0.0215(4) Uani 1 1 d . . . . .
H7A H 0.1624 0.1358 0.6174 0.032 Uiso 1 1 calc R U . . .
H7B H 0.2705 0.0950 0.6233 0.032 Uiso 1 1 calc R U . . .
H7C H 0.2155 0.1442 0.5651 0.032 Uiso 1 1 calc R U . . .
C8 C 0.21407(13) 0.29207(11) 0.60654(8) 0.0208(4) Uani 1 1 d . . . . .
H8A H 0.1474 0.2884 0.6140 0.031 Uiso 1 1 calc R U . . .
H8B H 0.2062 0.2909 0.5641 0.031 Uiso 1 1 calc R U . . .
H8C H 0.2469 0.3428 0.6229 0.031 Uiso 1 1 calc R U . . .
C9 C 0.55244(12) 0.27780(10) 0.68862(7) 0.0129(3) Uani 1 1 d . . . . .
C10 C 0.57865(12) 0.35806(10) 0.67834(7) 0.0150(3) Uani 1 1 d . . . . .
C11 C 0.50421(13) 0.42660(10) 0.65406(8) 0.0174(4) Uani 1 1 d . . . . .
H11 H 0.4338 0.4052 0.6473 0.021 Uiso 1 1 calc R U . . .
C12 C 0.51810(14) 0.49802(10) 0.69719(9) 0.0229(4) Uani 1 1 d . . . . .
H12A H 0.4655 0.5386 0.6820 0.034 Uiso 1 1 calc R U . . .
H12B H 0.5848 0.5225 0.7017 0.034 Uiso 1 1 calc R U . . .
H12C H 0.5129 0.4786 0.7354 0.034 Uiso 1 1 calc R U . . .
C13 C 0.51718(15) 0.45829(12) 0.59529(8) 0.0248(4) Uani 1 1 d . . . . .
H13A H 0.4682 0.5017 0.5806 0.037 Uiso 1 1 calc R U . . .
H13B H 0.5057 0.4140 0.5667 0.037 Uiso 1 1 calc R U . . .
H13C H 0.5859 0.4794 0.6012 0.037 Uiso 1 1 calc R U . . .
C14 C 0.68179(13) 0.37674(11) 0.69050(8) 0.0198(4) Uani 1 1 d . . . . .
H14 H 0.7012 0.4305 0.6842 0.024 Uiso 1 1 calc R U . . .
C15 C 0.75604(13) 0.31963(11) 0.71130(8) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.8254 0.3343 0.7201 0.027 Uiso 1 1 calc R U . . .
C16 C 0.72882(13) 0.24137(11) 0.71920(8) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.7803 0.2020 0.7328 0.025 Uiso 1 1 calc R U . . .
C17 C 0.62722(13) 0.21769(10) 0.70776(8) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.60558(13) 0.12799(10) 0.71370(9) 0.0218(4) Uani 1 1 d . . . . .
H18 H 0.5308 0.1207 0.7058 0.026 Uiso 1 1 calc R U . . .
C19 C 0.65635(15) 0.09509(12) 0.77547(10) 0.0323(5) Uani 1 1 d . . . . .
H19A H 0.6369 0.0384 0.7779 0.048 Uiso 1 1 calc R U . . .
H19B H 0.6344 0.1271 0.8047 0.048 Uiso 1 1 calc R U . . .
H19C H 0.7300 0.0989 0.7831 0.048 Uiso 1 1 calc R U . . .
C20 C 0.64180(15) 0.07861(12) 0.66800(10) 0.0324(5) Uani 1 1 d . . . . .
H20A H 0.6233 0.0216 0.6703 0.049 Uiso 1 1 calc R U . . .
H20B H 0.7155 0.0833 0.6761 0.049 Uiso 1 1 calc R U . . .
H20C H 0.6097 0.0995 0.6286 0.049 Uiso 1 1 calc R U . . .
C21 C 0.34666(12) 0.19339(10) 0.51033(7) 0.0153(3) Uani 1 1 d . . . . .
C22 C 0.34092(13) 0.10886(11) 0.50059(8) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.40354(16) 0.05064(12) 0.54548(9) 0.0278(4) Uani 1 1 d . . . . .
H23A H 0.3706 -0.0025 0.5410 0.042 Uiso 1 1 calc R U . . .
H23B H 0.4094 0.0713 0.5851 0.042 Uiso 1 1 calc R U . . .
H23C H 0.4711 0.0455 0.5394 0.042 Uiso 1 1 calc R U . . .
C24 C 0.27918(13) 0.07579(11) 0.44905(8) 0.0186(4) Uani 1 1 d . . . . .
H24 H 0.2768 0.0186 0.4443 0.022 Uiso 1 1 calc R U . . .
C25 C 0.22094(13) 0.12410(11) 0.40431(8) 0.0202(4) Uani 1 1 d . . . . .
C26 C 0.15467(15) 0.08744(14) 0.34856(9) 0.0313(5) Uani 1 1 d . . . . .
H26A H 0.1704 0.1125 0.3145 0.047 Uiso 1 1 calc R U . . .
H26B H 0.0834 0.0970 0.3467 0.047 Uiso 1 1 calc R U . . .
H26C H 0.1673 0.0290 0.3483 0.047 Uiso 1 1 calc R U . . .
C27 C 0.22764(13) 0.20735(11) 0.41266(8) 0.0190(4) Uani 1 1 d . . . . .
H27 H 0.1892 0.2416 0.3826 0.023 Uiso 1 1 calc R U . . .
C28 C 0.28914(12) 0.24273(10) 0.46393(8) 0.0157(4) Uani 1 1 d . . . . .
C29 C 0.29512(14) 0.33396(11) 0.46620(9) 0.0231(4) Uani 1 1 d . . . . .
H29A H 0.2453 0.3567 0.4321 0.035 Uiso 1 1 calc R U . . .
H29B H 0.3631 0.3513 0.4656 0.035 Uiso 1 1 calc R U . . .
H29C H 0.2808 0.3532 0.5023 0.035 Uiso 1 1 calc R U . . .
C31 C 0.63625(12) 0.22773(10) 0.37892(7) 0.0129(3) Uani 1 1 d . . . . .
C32 C 0.65496(13) 0.24958(11) 0.48239(8) 0.0168(3) Uani 1 1 d . U . . .
C36 C 0.53180(12) 0.21418(10) 0.38848(7) 0.0166(3) Uani 1 1 d D U . . .
C33A C 0.64609(18) 0.33693(13) 0.50087(10) 0.0240(4) Uani 0.927(2) 1 d . U P A
1
H33A H 0.6039 0.3392 0.5283 0.036 Uiso 0.927(2) 1 calc R U P A 1
H33B H 0.6151 0.3697 0.4661 0.036 Uiso 0.927(2) 1 calc R U P A 1
H33C H 0.7136 0.3582 0.5200 0.036 Uiso 0.927(2) 1 calc R U P A 1
C34A C 0.71793(15) 0.20230(13) 0.53447(9) 0.0232(4) Uani 0.927(2) 1 d . U P A 1
H34A H 0.6924 0.2122 0.5688 0.035 Uiso 0.927(2) 1 calc R U P A 1
H34B H 0.7886 0.2198 0.5431 0.035 Uiso 0.927(2) 1 calc R U P A 1
H34C H 0.7134 0.1443 0.5252 0.035 Uiso 0.927(2) 1 calc R U P A 1
C35A C 0.55193(14) 0.21012(12) 0.45588(8) 0.0176(4) Uani 0.927(2) 1 d . U P A 1
H35A H 0.4984 0.2395 0.4684 0.021 Uiso 0.927(2) 1 calc R U P A 1
H35B H 0.5526 0.1531 0.4689 0.021 Uiso 0.927(2) 1 calc R U P A 1
C37A C 0.47959(16) 0.13530(12) 0.36126(10) 0.0203(4) Uani 0.927(2) 1 d D U P A
1
H37A H 0.4130 0.1312 0.3688 0.030 Uiso 0.927(2) 1 calc R U P A 1
H37B H 0.5211 0.0888 0.3788 0.030 Uiso 0.927(2) 1 calc R U P A 1
H37C H 0.4715 0.1358 0.3188 0.030 Uiso 0.927(2) 1 calc R U P A 1
C38A C 0.4638(2) 0.28530(14) 0.36047(10) 0.0193(6) Uani 0.927(2) 1 d . U P A 1
H38A H 0.3981 0.2803 0.3690 0.029 Uiso 0.927(2) 1 calc R U P A 1
H38B H 0.4541 0.2846 0.3179 0.029 Uiso 0.927(2) 1 calc R U P A 1
H38C H 0.4959 0.3364 0.3766 0.029 Uiso 0.927(2) 1 calc R U P A 1
C33B C 0.696(2) 0.3263(16) 0.5212(12) 0.0209(10) Uani 0.073(2) 1 d . U P A -1
H33D H 0.6608 0.3311 0.5522 0.031 Uiso 0.073(2) 1 calc R U P A -1
H33E H 0.6830 0.3749 0.4966 0.031 Uiso 0.073(2) 1 calc R U P A -1
H33F H 0.7685 0.3205 0.5391 0.031 Uiso 0.073(2) 1 calc R U P A -1
C34B C 0.6412(16) 0.1460(15) 0.5010(9) 0.0198(8) Uani 0.073(2) 1 d . U P A -1
H34D H 0.5991 0.1429 0.5285 0.030 Uiso 0.073(2) 1 calc R U P A -1
H34E H 0.7080 0.1229 0.5194 0.030 Uiso 0.073(2) 1 calc DR U P A -1
H34F H 0.6089 0.1155 0.4654 0.030 Uiso 0.073(2) 1 calc R U P A -1
C35B C 0.5459(17) 0.2688(16) 0.4542(10) 0.0182(7) Uani 0.073(2) 1 d . U P A -1
H35C H 0.5344 0.3275 0.4471 0.022 Uiso 0.073(2) 1 calc R U P A -1
H35D H 0.5010 0.2481 0.4774 0.022 Uiso 0.073(2) 1 calc R U P A -1
C37B C 0.500(2) 0.1275(11) 0.3819(13) 0.0189(10) Uani 0.073(2) 1 d D U P A -1
H37D H 0.4408 0.1198 0.3969 0.028 Uiso 0.073(2) 1 calc R U P A -1
H37E H 0.5557 0.0934 0.4042 0.028 Uiso 0.073(2) 1 calc R U P A -1
H37F H 0.4833 0.1123 0.3403 0.028 Uiso 0.073(2) 1 calc R U P A -1
C38B C 0.461(3) 0.272(2) 0.3454(14) 0.0179(18) Uani 0.073(2) 1 d D U P A -1
H38D H 0.3916 0.2656 0.3486 0.027 Uiso 0.073(2) 1 calc R U P A -1
H38E H 0.4630 0.2599 0.3052 0.027 Uiso 0.073(2) 1 calc R U P A -1
H38F H 0.4829 0.3282 0.3550 0.027 Uiso 0.073(2) 1 calc R U P A -1
C39 C 0.80577(12) 0.27031(10) 0.43683(7) 0.0126(3) Uani 1 1 d . . . . .
C40 C 0.88147(12) 0.21072(10) 0.45424(7) 0.0152(3) Uani 1 1 d . . . . .
C41 C 0.86075(13) 0.12042(10) 0.45731(8) 0.0194(4) Uani 1 1 d . . . . .
H41 H 0.7861 0.1124 0.4498 0.023 Uiso 1 1 calc DR U . . .
C42 C 0.89609(14) 0.07566(11) 0.40929(9) 0.0257(4) Uani 1 1 d . . . . .
H42A H 0.8767 0.0185 0.4088 0.039 Uiso 1 1 calc R U . . .
H42B H 0.9698 0.0799 0.4175 0.039 Uiso 1 1 calc R U . . .
H42C H 0.8642 0.1001 0.3710 0.039 Uiso 1 1 calc R U . . .
C43 C 0.91347(15) 0.08361(12) 0.51764(9) 0.0296(5) Uani 1 1 d . . . . .
H43A H 0.8916 0.0273 0.5190 0.044 Uiso 1 1 calc R U . . .
H43B H 0.8954 0.1149 0.5486 0.044 Uiso 1 1 calc R U . . .
H43C H 0.9870 0.0852 0.5237 0.044 Uiso 1 1 calc R U . . .
C44 C 0.98230(13) 0.23512(11) 0.46557(8) 0.0215(4) Uani 1 1 d . . . . .
H44 H 1.0344 0.1960 0.4781 0.026 Uiso 1 1 calc R U . . .
C45 C 1.00810(13) 0.31487(12) 0.45905(8) 0.0234(4) Uani 1 1 d . . . . .
H45 H 1.0772 0.3304 0.4676 0.028 Uiso 1 1 calc R U . . .
C46 C 0.93255(13) 0.37165(11) 0.44001(8) 0.0201(4) Uani 1 1 d . . . . .
H46 H 0.9506 0.4262 0.4351 0.024 Uiso 1 1 calc R U . . .
C47 C 0.83031(12) 0.35105(10) 0.42782(7) 0.0153(3) Uani 1 1 d . . . . .
C48 C 0.75370(13) 0.41767(10) 0.40238(8) 0.0176(4) Uani 1 1 d . . . . .
H48 H 0.6840 0.3948 0.3956 0.021 Uiso 1 1 calc R U . . .
C49 C 0.76410(15) 0.49088(11) 0.44399(9) 0.0245(4) Uani 1 1 d . . . . .
H49A H 0.7123 0.5312 0.4266 0.037 Uiso 1 1 calc R U . . .
H49B H 0.8314 0.5150 0.4500 0.037 Uiso 1 1 calc R U . . .
H49C H 0.7552 0.4730 0.4818 0.037 Uiso 1 1 calc R U . . .
C50 C 0.76761(14) 0.44683(11) 0.34311(8) 0.0228(4) Uani 1 1 d . . . . .
H50A H 0.7112 0.4823 0.3239 0.034 Uiso 1 1 calc R U . . .
H50B H 0.7691 0.4000 0.3179 0.034 Uiso 1 1 calc R U . . .
H50C H 0.8314 0.4768 0.3499 0.034 Uiso 1 1 calc R U . . .
C51 C 0.59217(12) 0.18875(10) 0.25947(7) 0.0154(3) Uani 1 1 d . . . . .
C52 C 0.59053(13) 0.10411(11) 0.25184(8) 0.0190(4) Uani 1 1 d . . . . .
C53 C 0.65324(15) 0.04847(12) 0.29845(9) 0.0290(4) Uani 1 1 d . . . . .
H53A H 0.6144 -0.0006 0.3009 0.044 Uiso 1 1 calc R U . . .
H53B H 0.6704 0.0762 0.3365 0.044 Uiso 1 1 calc R U . . .
H53C H 0.7155 0.0337 0.2882 0.044 Uiso 1 1 calc R U . . .
C54 C 0.53124(14) 0.06786(12) 0.20083(9) 0.0252(4) Uani 1 1 d . . . . .
H54 H 0.5307 0.0105 0.1978 0.030 Uiso 1 1 calc R U . . .
C55 C 0.47318(14) 0.11283(14) 0.15454(9) 0.0296(5) Uani 1 1 d . . . . .
C56 C 0.40795(18) 0.07218(19) 0.09988(11) 0.0538(8) Uani 1 1 d . . . . .
H56A H 0.4172 0.0996 0.0649 0.081 Uiso 1 1 calc R U . . .
H56B H 0.3367 0.0755 0.1000 0.081 Uiso 1 1 calc R U . . .
H56C H 0.4277 0.0152 0.0994 0.081 Uiso 1 1 calc R U . . .
C57 C 0.47579(13) 0.19626(13) 0.16073(8) 0.0258(4) Uani 1 1 d . . . . .
H57 H 0.4374 0.2285 0.1293 0.031 Uiso 1 1 calc R U . . .
C58 C 0.53302(12) 0.23509(11) 0.21176(8) 0.0178(4) Uani 1 1 d . . . . .
C59 C 0.52884(16) 0.32637(12) 0.21224(9) 0.0285(4) Uani 1 1 d . . . . .
H59A H 0.4857 0.3457 0.1746 0.043 Uiso 1 1 calc R U . . .
H59B H 0.5972 0.3483 0.2183 0.043 Uiso 1 1 calc R U . . .
H59C H 0.5008 0.3444 0.2441 0.043 Uiso 1 1 calc R U . . .
B1 B 0.42248(15) 0.23203(14) 0.56935(9) 0.0193(4) Uani 1 1 d . . . . .
H1B H 0.4361(17) 0.2971(14) 0.5649(10) 0.032(6) Uiso 1 1 d . . . . .
H1A H 0.5003(18) 0.2064(14) 0.5801(10) 0.039(6) Uiso 1 1 d . . . . .
B2 B 0.66494(15) 0.23160(14) 0.31757(9) 0.0188(4) Uani 1 1 d . . . . .
H2B H 0.663(2) 0.2962(17) 0.3134(12) 0.055(8) Uiso 1 1 d . . . . .
H2A H 0.7457(19) 0.2142(15) 0.3244(11) 0.045(7) Uiso 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
N1 C1 1.316(2) . ?
N1 C9 1.465(2) . ?
N1 C2 1.534(2) . ?
N2 C31 1.317(2) . ?
N2 C39 1.468(2) . ?
N2 C32 1.536(2) . ?
C1 C6 1.529(2) . ?
C1 B1 1.611(3) . ?
C2 C4 1.522(2) . ?
C2 C3 1.529(2) . ?
C2 C5 1.530(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.540(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.536(2) . ?
C6 C8 1.543(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.411(2) . ?
C9 C17 1.412(2) . ?
C10 C14 1.401(2) . ?
C10 C11 1.529(2) . ?
C11 C12 1.537(2) . ?
C11 C13 1.540(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.524(2) . ?
C18 C19 1.538(3) . ?
C18 C20 1.539(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(2) . ?
C21 C28 1.423(2) . ?
C21 B1 1.630(3) . ?
C22 C24 1.395(2) . ?
C22 C23 1.516(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C27 1.388(3) . ?
C25 C26 1.512(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.405(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.509(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.526(2) . ?
C31 B2 1.603(3) . ?
C32 C35B 1.50(2) . ?
C32 C34A 1.517(3) . ?
C32 C33A 1.521(3) . ?
C32 C35A 1.530(2) . ?
C32 C33B 1.58(3) . ?
C32 C34B 1.79(2) . ?
C36 C37B 1.492(17) . ?
C36 C38A 1.535(3) . ?
C36 C38B 1.540(18) . ?
C36 C37A 1.541(3) . ?
C36 C35A 1.544(2) . ?
C36 C35B 1.76(2) . ?
C33A C33B 0.74(3) . ?
C33A C35B 1.89(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C34B 1.47(2) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C35B 0.97(3) . ?
C35A C34B 1.75(2) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C37A C37B 0.51(3) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 C47 1.405(2) . ?
C39 C40 1.409(2) . ?
C40 C44 1.396(2) . ?
C40 C41 1.523(2) . ?
C41 C42 1.539(3) . ?
C41 C43 1.540(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.529(2) . ?
C48 C49 1.541(2) . ?
C48 C50 1.542(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.409(2) . ?
C51 C58 1.423(2) . ?
C51 B2 1.627(3) . ?
C52 C54 1.395(3) . ?
C52 C53 1.513(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 C57 1.385(3) . ?
C55 C56 1.517(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.405(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.508(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
B1 H1B 1.10(2) . ?
B1 H1A 1.11(2) . ?
B2 H2B 1.07(3) . ?
B2 H2A 1.11(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
C1 N1 C9 123.89(14) . . ?
C1 N1 C2 115.36(13) . . ?
C9 N1 C2 120.67(13) . . ?
C31 N2 C39 124.29(14) . . ?
C31 N2 C32 115.66(13) . . ?
C39 N2 C32 119.91(13) . . ?
N1 C1 C6 108.74(14) . . ?
N1 C1 B1 122.39(14) . . ?
C6 C1 B1 128.54(14) . . ?
C4 C2 C3 108.65(14) . . ?
C4 C2 C5 112.09(14) . . ?
C3 C2 C5 112.26(14) . . ?
C4 C2 N1 112.86(13) . . ?
C3 C2 N1 110.53(13) . . ?
C5 C2 N1 100.33(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 106.85(13) . . ?
C2 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C2 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C1 C6 C7 115.22(14) . . ?
C1 C6 C5 103.71(13) . . ?
C7 C6 C5 109.93(14) . . ?
C1 C6 C8 107.29(14) . . ?
C7 C6 C8 107.97(14) . . ?
C5 C6 C8 112.78(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C17 121.23(15) . . ?
C10 C9 N1 120.23(14) . . ?
C17 C9 N1 118.54(14) . . ?
C14 C10 C9 117.49(15) . . ?
C14 C10 C11 116.76(15) . . ?
C9 C10 C11 125.74(15) . . ?
C10 C11 C12 111.57(14) . . ?
C10 C11 C13 111.26(15) . . ?
C12 C11 C13 108.32(15) . . ?
C10 C11 H11 108.5 . . ?
C12 C11 H11 108.5 . . ?
C13 C11 H11 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 122.13(17) . . ?
C15 C14 H14 118.9 . . ?
C10 C14 H14 118.9 . . ?
C16 C15 C14 119.39(16) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.97(16) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C9 117.70(15) . . ?
C16 C17 C18 117.48(15) . . ?
C9 C17 C18 124.74(15) . . ?
C17 C18 C19 112.40(16) . . ?
C17 C18 C20 110.01(16) . . ?
C19 C18 C20 109.28(16) . . ?
C17 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
C20 C18 H18 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C28 116.41(15) . . ?
C22 C21 B1 121.39(16) . . ?
C28 C21 B1 122.01(16) . . ?
C24 C22 C21 121.54(16) . . ?
C24 C22 C23 117.39(16) . . ?
C21 C22 C23 121.05(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 121.93(16) . . ?
C25 C24 H24 119.0 . . ?
C22 C24 H24 119.0 . . ?
C27 C25 C24 117.17(16) . . ?
C27 C25 C26 121.45(17) . . ?
C24 C25 C26 121.37(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 122.43(17) . . ?
C25 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C21 120.47(16) . . ?
C27 C28 C29 117.42(16) . . ?
C21 C28 C29 122.05(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C31 C36 108.69(14) . . ?
N2 C31 B2 123.27(14) . . ?
C36 C31 B2 127.51(14) . . ?
C35B C32 C34A 138.8(9) . . ?
C35B C32 C33A 77.3(10) . . ?
C34A C32 C33A 109.08(17) . . ?
C35B C32 C35A 37.4(10) . . ?
C34A C32 C35A 112.04(15) . . ?
C33A C32 C35A 112.65(16) . . ?
C35B C32 N2 102.5(9) . . ?
C34A C32 N2 112.28(14) . . ?
C33A C32 N2 110.04(14) . . ?
C35A C32 N2 100.58(13) . . ?
C35B C32 C33B 104.1(15) . . ?
C34A C32 C33B 84.6(11) . . ?
C33A C32 C33B 27.6(11) . . ?
C35A C32 C33B 136.5(11) . . ?
N2 C32 C33B 109.9(10) . . ?
C35B C32 C34B 98.8(12) . . ?
C34A C32 C34B 51.9(7) . . ?
C33A C32 C34B 144.5(6) . . ?
C35A C32 C34B 63.0(7) . . ?
N2 C32 C34B 105.3(6) . . ?
C33B C32 C34B 132.0(12) . . ?
C37B C36 C31 112.6(13) . . ?
C37B C36 C38A 124.3(12) . . ?
C31 C36 C38A 108.06(17) . . ?
C37B C36 C38B 115(2) . . ?
C31 C36 C38B 105.2(17) . . ?
C38A C36 C38B 15.3(14) . . ?
C37B C36 C37A 19.3(11) . . ?
C31 C36 C37A 114.30(15) . . ?
C38A C36 C37A 107.82(16) . . ?
C38B C36 C37A 96.3(16) . . ?
C37B C36 C35A 91.8(12) . . ?
C31 C36 C35A 104.17(14) . . ?
C38A C36 C35A 113.43(16) . . ?
C38B C36 C35A 128.0(15) . . ?
C37A C36 C35A 109.17(15) . . ?
C37B C36 C35B 122.9(15) . . ?
C31 C36 C35B 99.8(8) . . ?
C38A C36 C35B 84.2(8) . . ?
C38B C36 C35B 99.5(17) . . ?
C37A C36 C35B 136.8(8) . . ?
C35A C36 C35B 33.4(8) . . ?
C33B C33A C32 80(2) . . ?
C33B C33A C35B 129(2) . . ?
C32 C33A C35B 50.8(8) . . ?
C33B C33A H33A 100.4 . . ?
C32 C33A H33A 109.5 . . ?
C35B C33A H33A 86.7 . . ?
C33B C33A H33B 142.3 . . ?
C32 C33A H33B 109.5 . . ?
C35B C33A H33B 75.8 . . ?
H33A C33A H33B 109.5 . . ?
C33B C33A H33C 36.6 . . ?
C32 C33A H33C 109.5 . . ?
C35B C33A H33C 159.0 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C34B C34A C32 73.7(9) . . ?
C34B C34A H34A 100.8 . . ?
C32 C34A H34A 109.5 . . ?
C34B C34A H34B 145.7 . . ?
C32 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C34B C34A H34C 42.9 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C35B C35A C32 69.6(14) . . ?
C35B C35A C36 85.7(14) . . ?
C32 C35A C36 107.07(14) . . ?
C35B C35A C34B 131.8(16) . . ?
C32 C35A C34B 65.7(8) . . ?
C36 C35A C34B 123.9(7) . . ?
C35B C35A H35A 57.5 . . ?
C32 C35A H35A 110.3 . . ?
C36 C35A H35A 110.3 . . ?
C34B C35A H35A 124.6 . . ?
C35B C35A H35B 162.6 . . ?
C32 C35A H35B 110.3 . . ?
C36 C35A H35B 110.3 . . ?
C34B C35A H35B 44.6 . . ?
H35A C35A H35B 108.6 . . ?
C37B C37A C36 74.8(19) . . ?
C37B C37A H37A 96.4 . . ?
C36 C37A H37A 109.5 . . ?
C37B C37A H37B 44.5 . . ?
C36 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C37B C37A H37C 149.6 . . ?
C36 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36 C38A H38A 109.5 . . ?
C36 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C33A C33B C32 72(2) . . ?
C33A C33B H33D 85.3 . . ?
C32 C33B H33D 109.5 . . ?
C33A C33B H33E 55.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C33A C33B H33F 162.7 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C34A C34B C35A 103.3(14) . . ?
C34A C34B C32 54.5(8) . . ?
C35A C34B C32 51.2(7) . . ?
C34A C34B H34D 98.1 . . ?
C35A C34B H34D 89.8 . . ?
C32 C34B H34D 109.5 . . ?
C34A C34B H34E 63.7 . . ?
C35A C34B H34E 157.6 . . ?
C32 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C34A C34B H34F 152.0 . . ?
C35A C34B H34F 72.9 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C35A C35B C32 73.0(15) . . ?
C35A C35B C36 60.9(13) . . ?
C32 C35B C36 98.3(13) . . ?
C35A C35B C33A 122.0(19) . . ?
C32 C35B C33A 51.9(7) . . ?
C36 C35B C33A 135.3(13) . . ?
C35A C35B H35C 172.5 . . ?
C32 C35B H35C 112.1 . . ?
C36 C35B H35C 112.1 . . ?
C33A C35B H35C 64.7 . . ?
C35A C35B H35D 72.1 . . ?
C32 C35B H35D 112.1 . . ?
C36 C35B H35D 112.1 . . ?
C33A C35B H35D 110.2 . . ?
H35C C35B H35D 109.8 . . ?
C37A C37B C36 86(2) . . ?
C37A C37B H37D 94.4 . . ?
C36 C37B H37D 109.5 . . ?
C37A C37B H37E 144.2 . . ?
C36 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C37A C37B H37F 35.4 . . ?
C36 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36 C38B H38D 109.5 . . ?
C36 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C47 C39 C40 121.25(15) . . ?
C47 C39 N2 120.19(14) . . ?
C40 C39 N2 118.55(14) . . ?
C44 C40 C39 117.98(16) . . ?
C44 C40 C41 117.48(15) . . ?
C39 C40 C41 124.39(15) . . ?
C40 C41 C42 109.57(15) . . ?
C40 C41 C43 112.54(16) . . ?
C42 C41 C43 109.34(15) . . ?
C40 C41 H41 108.4 . . ?
C42 C41 H41 108.4 . . ?
C43 C41 H41 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 121.58(17) . . ?
C45 C44 H44 119.2 . . ?
C40 C44 H44 119.2 . . ?
C46 C45 C44 119.39(16) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 121.78(16) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C39 117.92(15) . . ?
C46 C47 C48 116.90(15) . . ?
C39 C47 C48 125.09(15) . . ?
C47 C48 C49 112.18(15) . . ?
C47 C48 C50 110.01(14) . . ?
C49 C48 C50 108.82(15) . . ?
C47 C48 H48 108.6 . . ?
C49 C48 H48 108.6 . . ?
C50 C48 H48 108.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C58 116.49(16) . . ?
C52 C51 B2 121.65(16) . . ?
C58 C51 B2 121.69(16) . . ?
C54 C52 C51 121.46(17) . . ?
C54 C52 C53 117.02(17) . . ?
C51 C52 C53 121.52(17) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C52 122.09(18) . . ?
C55 C54 H54 119.0 . . ?
C52 C54 H54 119.0 . . ?
C54 C55 C57 117.21(17) . . ?
C54 C55 C56 121.3(2) . . ?
C57 C55 C56 121.5(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 C58 122.50(18) . . ?
C55 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C51 120.22(17) . . ?
C57 C58 C59 116.68(17) . . ?
C51 C58 C59 123.10(17) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C1 B1 C21 118.28(14) . . ?
C1 B1 H1B 99.9(12) . . ?
C21 B1 H1B 112.7(12) . . ?
C1 B1 H1A 108.0(12) . . ?
C21 B1 H1A 113.5(12) . . ?
H1B B1 H1A 102.5(16) . . ?
C31 B2 C51 120.15(15) . . ?
C31 B2 H2B 96.8(15) . . ?
C51 B2 H2B 111.2(15) . . ?
C31 B2 H2A 109.7(13) . . ?
C51 B2 H2A 111.8(13) . . ?
H2B B2 H2A 105.5(19) . . ?

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
C9 N1 C1 C6 -176.43(13) . . . . ?
C2 N1 C1 C6 0.15(18) . . . . ?
C9 N1 C1 B1 -2.5(2) . . . . ?
C2 N1 C1 B1 174.13(15) . . . . ?
C1 N1 C2 C4 132.86(15) . . . . ?
C9 N1 C2 C4 -50.44(19) . . . . ?
C1 N1 C2 C3 -105.25(16) . . . . ?
C9 N1 C2 C3 71.46(18) . . . . ?
C1 N1 C2 C5 13.40(17) . . . . ?
C9 N1 C2 C5 -169.90(13) . . . . ?
C4 C2 C5 C6 -140.91(14) . . . . ?
C3 C2 C5 C6 96.46(16) . . . . ?
N1 C2 C5 C6 -20.91(15) . . . . ?
N1 C1 C6 C7 -133.90(15) . . . . ?
B1 C1 C6 C7 52.6(2) . . . . ?
N1 C1 C6 C5 -13.72(17) . . . . ?
B1 C1 C6 C5 172.78(16) . . . . ?
N1 C1 C6 C8 105.85(16) . . . . ?
B1 C1 C6 C8 -67.7(2) . . . . ?
C2 C5 C6 C1 21.86(16) . . . . ?
C2 C5 C6 C7 145.57(14) . . . . ?
C2 C5 C6 C8 -93.88(16) . . . . ?
C1 N1 C9 C10 85.8(2) . . . . ?
C2 N1 C9 C10 -90.63(19) . . . . ?
C1 N1 C9 C17 -94.35(19) . . . . ?
C2 N1 C9 C17 89.24(18) . . . . ?
C17 C9 C10 C14 -3.0(2) . . . . ?
N1 C9 C10 C14 176.91(15) . . . . ?
C17 C9 C10 C11 176.00(16) . . . . ?
N1 C9 C10 C11 -4.1(3) . . . . ?
C14 C10 C11 C12 -60.5(2) . . . . ?
C9 C10 C11 C12 120.52(18) . . . . ?
C14 C10 C11 C13 60.6(2) . . . . ?
C9 C10 C11 C13 -118.38(19) . . . . ?
C9 C10 C14 C15 0.5(3) . . . . ?
C11 C10 C14 C15 -178.55(17) . . . . ?
C10 C14 C15 C16 1.5(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C9 -1.2(3) . . . . ?
C15 C16 C17 C18 175.56(18) . . . . ?
C10 C9 C17 C16 3.3(3) . . . . ?
N1 C9 C17 C16 -176.58(15) . . . . ?
C10 C9 C17 C18 -173.20(17) . . . . ?
N1 C9 C17 C18 6.9(3) . . . . ?
C16 C17 C18 C19 58.1(2) . . . . ?
C9 C17 C18 C19 -125.39(19) . . . . ?
C16 C17 C18 C20 -63.9(2) . . . . ?
C9 C17 C18 C20 112.60(19) . . . . ?
C28 C21 C22 C24 -2.2(2) . . . . ?
B1 C21 C22 C24 -177.36(16) . . . . ?
C28 C21 C22 C23 176.52(16) . . . . ?
B1 C21 C22 C23 1.4(2) . . . . ?
C21 C22 C24 C25 0.7(3) . . . . ?
C23 C22 C24 C25 -178.11(17) . . . . ?
C22 C24 C25 C27 0.8(3) . . . . ?
C22 C24 C25 C26 179.75(17) . . . . ?
C24 C25 C27 C28 -0.7(3) . . . . ?
C26 C25 C27 C28 -179.62(17) . . . . ?
C25 C27 C28 C21 -0.9(3) . . . . ?
C25 C27 C28 C29 176.22(16) . . . . ?
C22 C21 C28 C27 2.3(2) . . . . ?
B1 C21 C28 C27 177.42(15) . . . . ?
C22 C21 C28 C29 -174.68(15) . . . . ?
B1 C21 C28 C29 0.4(2) . . . . ?
C39 N2 C31 C36 -175.07(14) . . . . ?
C32 N2 C31 C36 0.47(18) . . . . ?
C39 N2 C31 B2 -2.9(2) . . . . ?
C32 N2 C31 B2 172.66(15) . . . . ?
C31 N2 C32 C35B -26.7(11) . . . . ?
C39 N2 C32 C35B 149.1(11) . . . . ?
C31 N2 C32 C34A 130.78(16) . . . . ?
C39 N2 C32 C34A -53.5(2) . . . . ?
C31 N2 C32 C33A -107.52(18) . . . . ?
C39 N2 C32 C33A 68.24(19) . . . . ?
C31 N2 C32 C35A 11.50(18) . . . . ?
C39 N2 C32 C35A -172.75(14) . . . . ?
C31 N2 C32 C33B -136.9(12) . . . . ?
C39 N2 C32 C33B 38.8(12) . . . . ?
C31 N2 C32 C34B 76.2(7) . . . . ?
C39 N2 C32 C34B -108.0(7) . . . . ?
N2 C31 C36 C37B -110.4(13) . . . . ?
B2 C31 C36 C37B 77.9(13) . . . . ?
N2 C31 C36 C38A 108.63(16) . . . . ?
B2 C31 C36 C38A -63.1(2) . . . . ?
N2 C31 C36 C38B 124.3(15) . . . . ?
B2 C31 C36 C38B -47.5(15) . . . . ?
N2 C31 C36 C37A -131.34(16) . . . . ?
B2 C31 C36 C37A 56.9(2) . . . . ?
N2 C31 C36 C35A -12.29(18) . . . . ?
B2 C31 C36 C35A 175.95(17) . . . . ?
N2 C31 C36 C35B 21.6(9) . . . . ?
B2 C31 C36 C35B -150.2(9) . . . . ?
C35B C32 C33A C33B 166(2) . . . . ?
C34A C32 C33A C33B 29(2) . . . . ?
C35A C32 C33A C33B 154(2) . . . . ?
N2 C32 C33A C33B -95(2) . . . . ?
C34B C32 C33A C33B 79(2) . . . . ?
C34A C32 C33A C35B -137.6(9) . . . . ?
C35A C32 C33A C35B -12.5(9) . . . . ?
N2 C32 C33A C35B 98.8(9) . . . . ?
C33B C32 C33A C35B -166(2) . . . . ?
C34B C32 C33A C35B -87.3(15) . . . . ?
C35B C32 C34A C34B 53.0(17) . . . . ?
C33A C32 C34A C34B 145.4(8) . . . . ?
C35A C32 C34A C34B 20.0(8) . . . . ?
N2 C32 C34A C34B -92.4(8) . . . . ?
C33B C32 C34A C34B 158.3(13) . . . . ?
C34A C32 C35A C35B 143.8(15) . . . . ?
C33A C32 C35A C35B 20.3(15) . . . . ?
N2 C32 C35A C35B -96.8(15) . . . . ?
C33B C32 C35A C35B 38(2) . . . . ?
C34B C32 C35A C35B 161.3(16) . . . . ?
C35B C32 C35A C36 78.6(15) . . . . ?
C34A C32 C35A C36 -137.66(16) . . . . ?
C33A C32 C35A C36 98.90(18) . . . . ?
N2 C32 C35A C36 -18.21(17) . . . . ?
C33B C32 C35A C36 116.2(15) . . . . ?
C34B C32 C35A C36 -120.1(7) . . . . ?
C35B C32 C35A C34B -161.3(16) . . . . ?
C34A C32 C35A C34B -17.5(7) . . . . ?
C33A C32 C35A C34B -141.0(7) . . . . ?
N2 C32 C35A C34B 101.9(7) . . . . ?
C33B C32 C35A C34B -123.6(16) . . . . ?
C37B C36 C35A C35B -159.8(18) . . . . ?
C31 C36 C35A C35B 86.4(14) . . . . ?
C38A C36 C35A C35B -30.8(14) . . . . ?
C38B C36 C35A C35B -36(3) . . . . ?
C37A C36 C35A C35B -151.1(14) . . . . ?
C37B C36 C35A C32 133.1(12) . . . . ?
C31 C36 C35A C32 19.28(18) . . . . ?
C38A C36 C35A C32 -98.0(2) . . . . ?
C38B C36 C35A C32 -103(2) . . . . ?
C37A C36 C35A C32 141.77(16) . . . . ?
C35B C36 C35A C32 -67.1(14) . . . . ?
C37B C36 C35A C34B 61.3(15) . . . . ?
C31 C36 C35A C34B -52.6(9) . . . . ?
C38A C36 C35A C34B -169.8(9) . . . . ?
C38B C36 C35A C34B -175(2) . . . . ?
C37A C36 C35A C34B 69.9(9) . . . . ?
C35B C36 C35A C34B -139.0(16) . . . . ?
C31 C36 C37A C37B 89(4) . . . . ?
C38A C36 C37A C37B -151(4) . . . . ?
C38B C36 C37A C37B -161(4) . . . . ?
C35A C36 C37A C37B -27(4) . . . . ?
C35B C36 C37A C37B -50(4) . . . . ?
C35B C33A C33B C32 14(2) . . . . ?
C35B C32 C33B C33A -14(2) . . . . ?
C34A C32 C33B C33A -153(2) . . . . ?
C35A C32 C33B C33A -36(3) . . . . ?
N2 C32 C33B C33A 95.3(19) . . . . ?
C34B C32 C33B C33A -129.9(18) . . . . ?
C32 C34A C34B C35A -16.5(6) . . . . ?
C35B C35A C34B C34A -6(2) . . . . ?
C32 C35A C34B C34A 17.3(7) . . . . ?
C36 C35A C34B C34A 112.1(9) . . . . ?
C35B C35A C34B C32 -24(2) . . . . ?
C36 C35A C34B C32 94.9(6) . . . . ?
C35B C32 C34B C34A -147.8(10) . . . . ?
C33A C32 C34B C34A -67.4(13) . . . . ?
C35A C32 C34B C34A -159.2(8) . . . . ?
N2 C32 C34B C34A 106.5(5) . . . . ?
C33B C32 C34B C34A -29.7(18) . . . . ?
C35B C32 C34B C35A 11.4(10) . . . . ?
C34A C32 C34B C35A 159.2(8) . . . . ?
C33A C32 C34B C35A 91.8(10) . . . . ?
N2 C32 C34B C35A -94.3(4) . . . . ?
C33B C32 C34B C35A 129.5(15) . . . . ?
C36 C35A C35B C32 -110.0(6) . . . . ?
C34B C35A C35B C32 23.1(19) . . . . ?
C32 C35A C35B C36 110.0(6) . . . . ?
C34B C35A C35B C36 133.1(14) . . . . ?
C32 C35A C35B C33A -17.7(12) . . . . ?
C36 C35A C35B C33A -127.8(17) . . . . ?
C34B C35A C35B C33A 5(3) . . . . ?
C34A C32 C35B C35A -56(2) . . . . ?
C33A C32 C35B C35A -160.8(14) . . . . ?
N2 C32 C35B C35A 91.1(12) . . . . ?
C33B C32 C35B C35A -154.3(14) . . . . ?
C34B C32 C35B C35A -16.8(14) . . . . ?
C34A C32 C35B C36 -112.4(11) . . . . ?
C33A C32 C35B C36 143.1(12) . . . . ?
C35A C32 C35B C36 -56.1(11) . . . . ?
N2 C32 C35B C36 35.0(12) . . . . ?
C33B C32 C35B C36 149.6(13) . . . . ?
C34B C32 C35B C36 -72.9(12) . . . . ?
C34A C32 C35B C33A 104.6(11) . . . . ?
C35A C32 C35B C33A 160.8(14) . . . . ?
N2 C32 C35B C33A -108.0(3) . . . . ?
C33B C32 C35B C33A 6.5(11) . . . . ?
C34B C32 C35B C33A 144.0(7) . . . . ?
C37B C36 C35B C35A 24(2) . . . . ?
C31 C36 C35B C35A -100.9(11) . . . . ?
C38A C36 C35B C35A 151.8(12) . . . . ?
C38B C36 C35B C35A 152(2) . . . . ?
C37A C36 C35B C35A 41.8(18) . . . . ?
C37B C36 C35B C32 89.5(19) . . . . ?
C31 C36 C35B C32 -35.6(13) . . . . ?
C38A C36 C35B C32 -143.0(12) . . . . ?
C38B C36 C35B C32 -143(2) . . . . ?
C37A C36 C35B C32 107.1(11) . . . . ?
C35A C36 C35B C32 65.2(13) . . . . ?
C37B C36 C35B C33A 132(2) . . . . ?
C31 C36 C35B C33A 7(2) . . . . ?
C38A C36 C35B C33A -101(2) . . . . ?
C38B C36 C35B C33A -101(3) . . . . ?
C37A C36 C35B C33A 149.3(13) . . . . ?
C35A C36 C35B C33A 107(3) . . . . ?
C33B C33A C35B C35A 4(4) . . . . ?
C32 C33A C35B C35A 21.7(15) . . . . ?
C33B C33A C35B C32 -18(3) . . . . ?
C33B C33A C35B C36 -75(3) . . . . ?
C32 C33A C35B C36 -57.7(17) . . . . ?
C31 C36 C37B C37A -99(4) . . . . ?
C38A C36 C37B C37A 34(4) . . . . ?
C38B C36 C37B C37A 21(5) . . . . ?
C35A C36 C37B C37A 154(4) . . . . ?
C35B C36 C37B C37A 141(3) . . . . ?
C31 N2 C39 C47 84.6(2) . . . . ?
C32 N2 C39 C47 -90.73(19) . . . . ?
C31 N2 C39 C40 -96.80(19) . . . . ?
C32 N2 C39 C40 87.83(19) . . . . ?
C47 C39 C40 C44 3.6(3) . . . . ?
N2 C39 C40 C44 -174.94(15) . . . . ?
C47 C39 C40 C41 -171.79(16) . . . . ?
N2 C39 C40 C41 9.7(2) . . . . ?
C44 C40 C41 C42 -63.9(2) . . . . ?
C39 C40 C41 C42 111.47(19) . . . . ?
C44 C40 C41 C43 57.9(2) . . . . ?
C39 C40 C41 C43 -126.65(18) . . . . ?
C39 C40 C44 C45 -1.2(3) . . . . ?
C41 C40 C44 C45 174.54(17) . . . . ?
C40 C44 C45 C46 -1.0(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C45 C46 C47 C39 1.5(3) . . . . ?
C45 C46 C47 C48 -175.24(17) . . . . ?
C40 C39 C47 C46 -3.8(3) . . . . ?
N2 C39 C47 C46 174.77(15) . . . . ?
C40 C39 C47 C48 172.69(16) . . . . ?
N2 C39 C47 C48 -8.8(3) . . . . ?
C46 C47 C48 C49 -60.3(2) . . . . ?
C39 C47 C48 C49 123.22(18) . . . . ?
C46 C47 C48 C50 61.0(2) . . . . ?
C39 C47 C48 C50 -115.49(19) . . . . ?
C58 C51 C52 C54 -2.0(2) . . . . ?
B2 C51 C52 C54 -177.24(16) . . . . ?
C58 C51 C52 C53 177.74(16) . . . . ?
B2 C51 C52 C53 2.5(3) . . . . ?
C51 C52 C54 C55 1.7(3) . . . . ?
C53 C52 C54 C55 -178.04(17) . . . . ?
C52 C54 C55 C57 -0.2(3) . . . . ?
C52 C54 C55 C56 -179.01(19) . . . . ?
C54 C55 C57 C58 -1.0(3) . . . . ?
C56 C55 C57 C58 177.83(19) . . . . ?
C55 C57 C58 C51 0.6(3) . . . . ?
C55 C57 C58 C59 179.85(17) . . . . ?
C52 C51 C58 C57 0.9(2) . . . . ?
B2 C51 C58 C57 176.08(16) . . . . ?
C52 C51 C58 C59 -178.28(16) . . . . ?
B2 C51 C58 C59 -3.1(3) . . . . ?
N1 C1 B1 C21 172.67(16) . . . . ?
C6 C1 B1 C21 -14.6(3) . . . . ?
C22 C21 B1 C1 -81.6(2) . . . . ?
C28 C21 B1 C1 103.5(2) . . . . ?
N2 C31 B2 C51 166.45(16) . . . . ?
C36 C31 B2 C51 -22.9(3) . . . . ?
C52 C51 B2 C31 -75.3(2) . . . . ?
C58 C51 B2 C31 109.7(2) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.077


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_6runs_a
_database_code_depnum_ccdc_archive 'CCDC 1563217'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-04 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 H63 B1 Li1 N1 O3'
_chemical_formula_sum            'C40 H63 B1 Li1 N1 O3'
_chemical_formula_weight         623.70

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.9286(9)
_cell_length_b                   17.5371(9)
_cell_length_c                   24.5618(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7722.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.81
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.369
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96646
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8557
_reflns_number_gt                6222
_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. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
The structure contained three Li-bound THF molecules,
two of which were twofold disordered in the carbon atoms
in a ratio of 89:11 and 46:54, respectively, the 3rd one
being threefold disordered in its carbon atoms in a
40:36:24 ratio. All THF atom ADPS were restrained using SIMU 0.005
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+4.9023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8557
_refine_ls_number_parameters     580
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_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
O1 O 0.77628(7) 0.42547(6) 0.42710(5) 0.0258(3) Uani 1 1 d . U . . .
H1B H 0.5960(10) 0.3541(11) 0.4056(7) 0.032(5) Uiso 1 1 d . . . . .
H1A H 0.6846(10) 0.3077(10) 0.3831(7) 0.031(5) Uiso 1 1 d . . . . .
O3 O 0.67221(8) 0.39420(8) 0.51929(5) 0.0418(3) Uani 1 1 d . U . . .
N1 N 0.58236(7) 0.30993(7) 0.29015(5) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.58041(8) 0.26016(8) 0.33895(6) 0.0135(3) Uani 1 1 d . . . . .
H1 H 0.6069 0.2117 0.3297 0.016 Uiso 1 1 calc R U . . .
C2 C 0.52680(8) 0.28567(9) 0.24859(6) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.55864(10) 0.24033(11) 0.20057(7) 0.0310(4) Uani 1 1 d . . . . .
H3A H 0.5181 0.2262 0.1758 0.046 Uiso 1 1 calc R U . . .
H3B H 0.5831 0.1941 0.2142 0.046 Uiso 1 1 calc R U . . .
H3C H 0.5951 0.2717 0.1811 0.046 Uiso 1 1 calc R U . . .
C4 C 0.48572(10) 0.35435(10) 0.22455(7) 0.0303(4) Uani 1 1 d . . . . .
H4A H 0.4476 0.3366 0.1989 0.046 Uiso 1 1 calc R U . . .
H4B H 0.5214 0.3872 0.2054 0.046 Uiso 1 1 calc R U . . .
H4C H 0.4619 0.3833 0.2539 0.046 Uiso 1 1 calc R U . . .
C5 C 0.47492(9) 0.23461(10) 0.28242(6) 0.0223(3) Uani 1 1 d . . . . .
H5A H 0.4801 0.1809 0.2707 0.027 Uiso 1 1 calc R U . . .
H5B H 0.4224 0.2503 0.2770 0.027 Uiso 1 1 calc R U . . .
C6 C 0.49610(8) 0.24217(8) 0.34287(6) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.45209(9) 0.30631(9) 0.37029(7) 0.0253(4) Uani 1 1 d . . . . .
H7A H 0.3986 0.2950 0.3683 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4622 0.3546 0.3516 0.038 Uiso 1 1 calc R U . . .
H7C H 0.4672 0.3104 0.4085 0.038 Uiso 1 1 calc R U . . .
C8 C 0.48021(9) 0.16699(9) 0.37232(7) 0.0219(3) Uani 1 1 d . . . . .
H8A H 0.4271 0.1546 0.3690 0.033 Uiso 1 1 calc R U . . .
H8B H 0.4933 0.1721 0.4109 0.033 Uiso 1 1 calc R U . . .
H8C H 0.5100 0.1262 0.3559 0.033 Uiso 1 1 calc R U . . .
C9 C 0.64738(8) 0.35140(8) 0.27389(6) 0.0137(3) Uani 1 1 d . . . . .
C10 C 0.64515(8) 0.43220(8) 0.27638(6) 0.0176(3) Uani 1 1 d . . . . .
C11 C 0.58085(9) 0.47493(9) 0.30242(7) 0.0249(4) Uani 1 1 d . . . . .
H11 H 0.5411 0.4371 0.3117 0.030 Uiso 1 1 calc R U . . .
C12 C 0.54680(11) 0.53465(10) 0.26446(9) 0.0408(5) Uani 1 1 d . . . . .
H12A H 0.5034 0.5580 0.2821 0.061 Uiso 1 1 calc R U . . .
H12B H 0.5312 0.5102 0.2305 0.061 Uiso 1 1 calc R U . . .
H12C H 0.5840 0.5741 0.2565 0.061 Uiso 1 1 calc R U . . .
C13 C 0.60628(12) 0.51307(10) 0.35530(8) 0.0367(5) Uani 1 1 d . . . . .
H13A H 0.5634 0.5372 0.3731 0.055 Uiso 1 1 calc R U . . .
H13B H 0.6440 0.5519 0.3471 0.055 Uiso 1 1 calc R U . . .
H13C H 0.6277 0.4746 0.3796 0.055 Uiso 1 1 calc R U . . .
C14 C 0.70595(9) 0.47426(9) 0.25749(6) 0.0217(3) Uani 1 1 d . . . . .
H14 H 0.7036 0.5284 0.2580 0.026 Uiso 1 1 calc R U . . .
C15 C 0.76935(9) 0.43915(9) 0.23813(6) 0.0225(3) Uani 1 1 d . . . . .
H15 H 0.8099 0.4687 0.2249 0.027 Uiso 1 1 calc R U . . .
C16 C 0.77326(8) 0.36054(9) 0.23825(6) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.8177 0.3363 0.2263 0.024 Uiso 1 1 calc R U . . .
C17 C 0.71346(8) 0.31581(8) 0.25557(6) 0.0154(3) Uani 1 1 d . . . . .
C18 C 0.72431(9) 0.22970(9) 0.25644(6) 0.0191(3) Uani 1 1 d . . . . .
H18 H 0.6752 0.2058 0.2654 0.023 Uiso 1 1 calc R U . . .
C19 C 0.74986(10) 0.19800(10) 0.20122(7) 0.0262(4) Uani 1 1 d . . . . .
H19A H 0.7506 0.1422 0.2027 0.039 Uiso 1 1 calc R U . . .
H19B H 0.8001 0.2169 0.1930 0.039 Uiso 1 1 calc R U . . .
H19C H 0.7153 0.2147 0.1727 0.039 Uiso 1 1 calc R U . . .
C20 C 0.77958(10) 0.20767(10) 0.30129(7) 0.0276(4) Uani 1 1 d . . . . .
H20A H 0.7851 0.1521 0.3023 0.041 Uiso 1 1 calc R U . . .
H20B H 0.7609 0.2257 0.3365 0.041 Uiso 1 1 calc R U . . .
H20C H 0.8281 0.2312 0.2938 0.041 Uiso 1 1 calc R U . . .
C21 C 0.61746(8) 0.24123(9) 0.44352(6) 0.0187(3) Uani 1 1 d . . . . .
C22 C 0.61742(9) 0.20011(9) 0.48300(6) 0.0207(3) Uani 1 1 d . . . . .
C23 C 0.61859(9) 0.14720(10) 0.52795(6) 0.0246(4) Uani 1 1 d . . . . .
C24 C 0.57265(11) 0.08318(12) 0.52814(9) 0.0411(5) Uani 1 1 d . . . . .
H24 H 0.5385 0.0756 0.4991 0.049 Uiso 1 1 calc R U . . .
C25 C 0.57610(12) 0.03020(13) 0.57026(9) 0.0480(6) Uani 1 1 d . . . . .
H25 H 0.5449 -0.0135 0.5695 0.058 Uiso 1 1 calc R U . . .
C27 C 0.66798(18) 0.10431(13) 0.61368(8) 0.0637(8) Uani 1 1 d . . . . .
H27 H 0.7004 0.1125 0.6437 0.076 Uiso 1 1 calc R U . . .
C26 C 0.62410(15) 0.04081(13) 0.61263(8) 0.0520(7) Uani 1 1 d . . . . .
H26 H 0.6270 0.0043 0.6411 0.062 Uiso 1 1 calc R U . . .
C28 C 0.66620(14) 0.15746(11) 0.57144(7) 0.0443(6) Uani 1 1 d . . . . .
H28 H 0.6979 0.2009 0.5726 0.053 Uiso 1 1 calc R U . . .
C29A C 0.8200(3) 0.4103(4) 0.3781(3) 0.0276(7) Uani 0.894(4) 1 d . U P A 1
H29A H 0.7868 0.4033 0.3462 0.033 Uiso 0.894(4) 1 calc R U P A 1
H29B H 0.8505 0.3637 0.3827 0.033 Uiso 0.894(4) 1 calc R U P A 1
C30A C 0.86824(15) 0.47796(15) 0.37064(12) 0.0326(6) Uani 0.894(4) 1 d . U P A
1
H30A H 0.8817 0.4853 0.3319 0.039 Uiso 0.894(4) 1 calc R U P A 1
H30B H 0.9144 0.4739 0.3926 0.039 Uiso 0.894(4) 1 calc R U P A 1
C31A C 0.81816(14) 0.54218(12) 0.39114(10) 0.0369(6) Uani 0.894(4) 1 d . U P A
1
H31A H 0.8480 0.5867 0.4030 0.044 Uiso 0.894(4) 1 calc R U P A 1
H31B H 0.7826 0.5586 0.3626 0.044 Uiso 0.894(4) 1 calc R U P A 1
C32A C 0.77783(15) 0.50591(15) 0.43886(12) 0.0314(6) Uani 0.894(4) 1 d . U P A
1
H32A H 0.8048 0.5158 0.4733 0.038 Uiso 0.894(4) 1 calc R U P A 1
H32B H 0.7265 0.5263 0.4421 0.038 Uiso 0.894(4) 1 calc R U P A 1
C29B C 0.808(3) 0.411(4) 0.382(3) 0.0289(15) Uani 0.106(4) 1 d . U P A -1
H29C H 0.7705 0.3974 0.3539 0.035 Uiso 0.106(4) 1 calc R U P A -1
H29D H 0.8439 0.3688 0.3857 0.035 Uiso 0.106(4) 1 calc R U P A -1
C30B C 0.8541(16) 0.4981(14) 0.3649(12) 0.0318(14) Uani 0.106(4) 1 d . U P A -1
H30C H 0.9028 0.4889 0.3472 0.038 Uiso 0.106(4) 1 calc R U P A -1
H30D H 0.8230 0.5311 0.3413 0.038 Uiso 0.106(4) 1 calc R U P A -1
C31B C 0.8616(12) 0.5266(10) 0.4139(8) 0.0335(14) Uani 0.106(4) 1 d . U P A -1
H31C H 0.8597 0.5830 0.4125 0.040 Uiso 0.106(4) 1 calc R U P A -1
H31D H 0.9101 0.5112 0.4297 0.040 Uiso 0.106(4) 1 calc R U P A -1
C32B C 0.8016(14) 0.4977(16) 0.4462(12) 0.0317(15) Uani 0.106(4) 1 d . U P A -1
H32C H 0.8184 0.4927 0.4845 0.038 Uiso 0.106(4) 1 calc R U P A -1
H32D H 0.7597 0.5344 0.4455 0.038 Uiso 0.106(4) 1 calc R U P A -1
O2 O 0.79829(7) 0.27449(7) 0.47644(5) 0.0299(3) Uani 1 1 d . U . . .
C33A C 0.8064(11) 0.1947(13) 0.4604(7) 0.0330(12) Uani 0.463(7) 1 d . U P B 1
H33A H 0.7939 0.1882 0.4214 0.040 Uiso 0.463(7) 1 calc R U P B 1
H33B H 0.7727 0.1620 0.4822 0.040 Uiso 0.463(7) 1 calc R U P B 1
C34A C 0.8883(3) 0.1729(3) 0.4709(3) 0.0393(10) Uani 0.463(7) 1 d . U P B 1
H34A H 0.8939 0.1483 0.5070 0.047 Uiso 0.463(7) 1 calc R U P B 1
H34B H 0.9066 0.1374 0.4425 0.047 Uiso 0.463(7) 1 calc R U P B 1
C35A C 0.9301(6) 0.2459(4) 0.4690(5) 0.0376(11) Uani 0.463(7) 1 d . U P B 1
H35A H 0.9412 0.2616 0.4311 0.045 Uiso 0.463(7) 1 calc R U P B 1
H35B H 0.9770 0.2434 0.4902 0.045 Uiso 0.463(7) 1 calc R U P B 1
C36A C 0.8736(7) 0.2977(9) 0.4953(6) 0.0329(13) Uani 0.463(7) 1 d . U P B 1
H36A H 0.8768 0.2934 0.5355 0.039 Uiso 0.463(7) 1 calc R U P B 1
H36B H 0.8834 0.3514 0.4850 0.039 Uiso 0.463(7) 1 calc R U P B 1
C33B C 0.8100(9) 0.1962(11) 0.4646(6) 0.0340(11) Uani 0.537(7) 1 d . U P B -1
H33C H 0.7735 0.1778 0.4374 0.041 Uiso 0.537(7) 1 calc R U P B -1
H33D H 0.8055 0.1649 0.4980 0.041 Uiso 0.537(7) 1 calc R U P B -1
C34B C 0.8884(2) 0.1927(3) 0.4422(2) 0.0409(9) Uani 0.537(7) 1 d . U P B -1
H34C H 0.8887 0.1972 0.4021 0.049 Uiso 0.537(7) 1 calc R U P B -1
H34D H 0.9139 0.1451 0.4531 0.049 Uiso 0.537(7) 1 calc R U P B -1
C35B C 0.9250(5) 0.2651(4) 0.4703(4) 0.0378(11) Uani 0.537(7) 1 d . U P B -1
H35C H 0.9657 0.2494 0.4952 0.045 Uiso 0.537(7) 1 calc R U P B -1
H35D H 0.9458 0.3000 0.4426 0.045 Uiso 0.537(7) 1 calc R U P B -1
C36B C 0.8631(5) 0.3032(8) 0.5015(5) 0.0326(12) Uani 0.537(7) 1 d . U P B -1
H36C H 0.8648 0.2894 0.5405 0.039 Uiso 0.537(7) 1 calc R U P B -1
H36D H 0.8659 0.3594 0.4980 0.039 Uiso 0.537(7) 1 calc R U P B -1
C37A C 0.5952(4) 0.4228(5) 0.5213(3) 0.0472(11) Uani 0.405(3) 1 d . U P C 1
H37A H 0.5785 0.4369 0.4842 0.057 Uiso 0.405(3) 1 calc R U P C 1
H37B H 0.5616 0.3825 0.5352 0.057 Uiso 0.405(3) 1 calc R U P C 1
C38A C 0.5919(4) 0.4862(5) 0.5551(3) 0.0520(10) Uani 0.405(3) 1 d . U P C 1
H38A H 0.5426 0.4913 0.5729 0.062 Uiso 0.405(3) 1 calc R U P C 1
H38B H 0.6042 0.5339 0.5355 0.062 Uiso 0.405(3) 1 calc R U P C 1
C39A C 0.6631(4) 0.4601(5) 0.6024(3) 0.0531(10) Uani 0.405(3) 1 d . U P C 1
H39A H 0.6874 0.5051 0.6189 0.064 Uiso 0.405(3) 1 calc R U P C 1
H39B H 0.6442 0.4259 0.6313 0.064 Uiso 0.405(3) 1 calc R U P C 1
C40A C 0.7094(6) 0.4228(9) 0.5668(6) 0.0459(12) Uani 0.405(3) 1 d . U P C 1
H40A H 0.7332 0.3796 0.5861 0.055 Uiso 0.405(3) 1 calc R U P C 1
H40B H 0.7493 0.4582 0.5553 0.055 Uiso 0.405(3) 1 calc R U P C 1
C37B C 0.5983(4) 0.3943(5) 0.5367(3) 0.0474(10) Uani 0.359(3) 1 d . U P C -1
H37C H 0.5842 0.3435 0.5509 0.057 Uiso 0.359(3) 1 calc R U P C -1
H37D H 0.5646 0.4074 0.5062 0.057 Uiso 0.359(3) 1 calc R U P C -1
C38B C 0.5934(4) 0.4513(5) 0.5794(3) 0.0529(10) Uani 0.359(3) 1 d . U P C -1
H38C H 0.5828 0.4268 0.6149 0.063 Uiso 0.359(3) 1 calc R U P C -1
H38D H 0.5529 0.4880 0.5714 0.063 Uiso 0.359(3) 1 calc R U P C -1
C39B C 0.6691(4) 0.4926(5) 0.5812(3) 0.0518(10) Uani 0.359(3) 1 d . U P C -1
H39C H 0.6815 0.5114 0.6181 0.062 Uiso 0.359(3) 1 calc R U P C -1
H39D H 0.6721 0.5348 0.5546 0.062 Uiso 0.359(3) 1 calc R U P C -1
C40B C 0.7212(8) 0.4172(10) 0.5630(7) 0.0462(12) Uani 0.359(3) 1 d . U P C -1
H40C H 0.7715 0.4318 0.5501 0.055 Uiso 0.359(3) 1 calc R U P C -1
H40D H 0.7251 0.3783 0.5921 0.055 Uiso 0.359(3) 1 calc R U P C -1
C37C C 0.6059(7) 0.4531(7) 0.5144(5) 0.0474(12) Uani 0.236(3) 1 d . U P C -2
H37E H 0.5569 0.4273 0.5120 0.057 Uiso 0.236(3) 1 calc R U P C -2
H37F H 0.6123 0.4878 0.4830 0.057 Uiso 0.236(3) 1 calc R U P C -2
C38C C 0.6162(8) 0.4961(7) 0.5705(4) 0.0487(11) Uani 0.236(3) 1 d . U P C -2
H38E H 0.6581 0.5329 0.5690 0.058 Uiso 0.236(3) 1 calc R U P C -2
H38F H 0.5701 0.5232 0.5813 0.058 Uiso 0.236(3) 1 calc R U P C -2
C39C C 0.6311(8) 0.4386(7) 0.6040(4) 0.0503(11) Uani 0.236(3) 1 d . U P C -2
H39E H 0.5843 0.4138 0.6160 0.060 Uiso 0.236(3) 1 calc R U P C -2
H39F H 0.6579 0.4573 0.6366 0.060 Uiso 0.236(3) 1 calc R U P C -2
C40C C 0.6789(6) 0.3825(7) 0.5732(4) 0.0508(11) Uani 0.236(3) 1 d . U P C -2
H40E H 0.7317 0.3887 0.5841 0.061 Uiso 0.236(3) 1 calc R U P C -2
H40F H 0.6633 0.3298 0.5821 0.061 Uiso 0.236(3) 1 calc R U P C -2
B1 B 0.62085(10) 0.29672(10) 0.39221(7) 0.0195(4) Uani 1 1 d . . . . .
Li1 Li 0.71401(16) 0.34180(16) 0.45604(11) 0.0251(6) 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
O1 C29B 1.27(6) . ?
O1 C32B 1.43(3) . ?
O1 C32A 1.440(3) . ?
O1 C29A 1.461(5) . ?
O1 Li1 1.976(3) . ?
O3 C40C 1.345(10) . ?
O3 C37B 1.392(8) . ?
O3 C40A 1.435(14) . ?
O3 C40B 1.445(16) . ?
O3 C37A 1.470(7) . ?
O3 C37C 1.579(12) . ?
O3 Li1 1.954(3) . ?
N1 C9 1.4308(18) . ?
N1 C1 1.4831(18) . ?
N1 C2 1.4883(18) . ?
C1 C6 1.5471(19) . ?
C1 B1 1.627(2) . ?
C1 H1 1.0000 . ?
C2 C4 1.530(2) . ?
C2 C3 1.533(2) . ?
C2 C5 1.535(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.538(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(2) . ?
C6 C8 1.531(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.413(2) . ?
C9 C10 1.419(2) . ?
C10 C14 1.395(2) . ?
C10 C11 1.517(2) . ?
C11 C12 1.529(2) . ?
C11 C13 1.530(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.377(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.523(2) . ?
C18 C20 1.531(2) . ?
C18 C19 1.536(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.209(2) . ?
C21 B1 1.593(2) . ?
C21 Li1 2.490(3) . ?
C22 C23 1.442(2) . ?
C23 C28 1.379(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(3) . ?
C25 H25 0.9500 . ?
C27 C26 1.364(4) . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C29A C30A 1.480(7) . ?
C29A C30B 1.69(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31B 1.368(18) . ?
C30A C31A 1.526(4) . ?
C30A C29B 1.62(6) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C31B 1.00(2) . ?
C31A C30B 1.19(3) . ?
C31A C32A 1.517(4) . ?
C31A C32B 1.59(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C31B 1.663(19) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C29B C30B 1.79(7) . ?
C29B Li1 2.76(5) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.31(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.43(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
O2 C36B 1.408(12) . ?
O2 C33B 1.42(2) . ?
O2 C33A 1.46(2) . ?
O2 C36A 1.484(13) . ?
O2 Li1 1.982(3) . ?
C33A C34B 1.54(2) . ?
C33A C34A 1.54(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C34B 0.786(6) . ?
C34A C33B 1.471(17) . ?
C34A C35A 1.485(10) . ?
C34A C35B 1.746(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C34B 1.364(11) . ?
C35A C36A 1.506(12) . ?
C35A C36B 1.757(16) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C35B 1.248(16) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C33B C34B 1.509(18) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.586(8) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.506(10) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A C37B 0.630(9) . ?
C37A C38A 1.389(10) . ?
C37A C38B 1.513(10) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C38B 0.854(10) . ?
C38A C39B 1.528(10) . ?
C38A C37B 1.678(11) . ?
C38A C39A 1.785(11) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C39B 0.778(9) . ?
C39A C40A 1.369(12) . ?
C39A C38B 1.381(10) . ?
C39A C40B 1.608(14) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C39B 1.464(14) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C37B C38B 1.453(10) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.538(11) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.680(16) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C37C C38C 1.581(15) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C C39C 1.330(18) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C C40C 1.508(14) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
B1 Li1 2.423(3) . ?
B1 H1B 1.148(19) . ?
B1 H1A 1.180(19) . ?
Li1 H1A 1.962(18) . ?

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
C29B O1 C32B 109(3) . . ?
C29B O1 C32A 111(3) . . ?
C32B O1 C32A 19.5(10) . . ?
C29B O1 C29A 6(3) . . ?
C32B O1 C29A 105.3(12) . . ?
C32A O1 C29A 109.5(3) . . ?
C29B O1 Li1 115(3) . . ?
C32B O1 Li1 136.2(12) . . ?
C32A O1 Li1 131.76(16) . . ?
C29A O1 Li1 117.6(3) . . ?
C37B O3 C40A 101.1(5) . . ?
C37B O3 C40B 110.5(6) . . ?
C40A O3 C40B 10.1(8) . . ?
C37B O3 C37A 25.2(4) . . ?
C40A O3 C37A 106.8(5) . . ?
C40B O3 C37A 116.8(6) . . ?
C40C O3 C37C 104.0(6) . . ?
C40C O3 Li1 132.6(5) . . ?
C37B O3 Li1 127.6(3) . . ?
C40A O3 Li1 129.3(4) . . ?
C40B O3 Li1 119.2(5) . . ?
C37A O3 Li1 123.2(3) . . ?
C37C O3 Li1 122.4(4) . . ?
C9 N1 C1 122.94(11) . . ?
C9 N1 C2 119.95(11) . . ?
C1 N1 C2 111.73(11) . . ?
N1 C1 C6 101.15(11) . . ?
N1 C1 B1 114.03(11) . . ?
C6 C1 B1 117.75(12) . . ?
N1 C1 H1 107.8 . . ?
C6 C1 H1 107.8 . . ?
B1 C1 H1 107.8 . . ?
N1 C2 C4 111.21(13) . . ?
N1 C2 C3 115.27(12) . . ?
C4 C2 C3 106.90(14) . . ?
N1 C2 C5 101.59(11) . . ?
C4 C2 C5 112.10(13) . . ?
C3 C2 C5 109.85(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 108.82(12) . . ?
C2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
C2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 C8 109.22(13) . . ?
C7 C6 C5 111.15(13) . . ?
C8 C6 C5 109.63(12) . . ?
C7 C6 C1 112.42(12) . . ?
C8 C6 C1 112.76(12) . . ?
C5 C6 C1 101.46(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 118.59(13) . . ?
C17 C9 N1 123.21(13) . . ?
C10 C9 N1 118.20(13) . . ?
C14 C10 C9 119.44(14) . . ?
C14 C10 C11 118.22(14) . . ?
C9 C10 C11 122.21(13) . . ?
C10 C11 C12 112.62(14) . . ?
C10 C11 C13 110.33(14) . . ?
C12 C11 C13 109.70(15) . . ?
C10 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.54(14) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C14 C15 C16 119.18(14) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.55(15) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C9 119.56(13) . . ?
C16 C17 C18 117.63(13) . . ?
C9 C17 C18 122.74(13) . . ?
C17 C18 C20 110.05(13) . . ?
C17 C18 C19 112.63(13) . . ?
C20 C18 C19 110.55(13) . . ?
C17 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 B1 177.61(16) . . ?
C22 C21 Li1 108.90(13) . . ?
B1 C21 Li1 68.81(10) . . ?
C21 C22 C23 176.47(17) . . ?
C28 C23 C24 117.95(17) . . ?
C28 C23 C22 121.20(17) . . ?
C24 C23 C22 120.84(16) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C25 C26 C27 119.35(19) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C23 C28 C27 120.2(2) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O1 C29A C30A 105.6(4) . . ?
O1 C29A C30B 100.7(11) . . ?
C30A C29A C30B 14.8(10) . . ?
O1 C29A H29A 110.6 . . ?
C30A C29A H29A 110.6 . . ?
C30B C29A H29A 100.2 . . ?
O1 C29A H29B 110.6 . . ?
C30A C29A H29B 110.6 . . ?
C30B C29A H29B 125.1 . . ?
H29A C29A H29B 108.8 . . ?
C31B C30A C29A 110.7(8) . . ?
C31B C30A C31A 39.8(9) . . ?
C29A C30A C31A 102.0(2) . . ?
C31B C30A C29B 105(2) . . ?
C29A C30A C29B 7(2) . . ?
C31A C30A C29B 95(2) . . ?
C31B C30A H30A 133.3 . . ?
C29A C30A H30A 111.4 . . ?
C31A C30A H30A 111.4 . . ?
C29B C30A H30A 114.9 . . ?
C31B C30A H30B 72.2 . . ?
C29A C30A H30B 111.4 . . ?
C31A C30A H30B 111.4 . . ?
C29B C30A H30B 114.5 . . ?
H30A C30A H30B 109.2 . . ?
C31B C31A C30B 72.8(17) . . ?
C31B C31A C32A 79.9(10) . . ?
C30B C31A C32A 113.8(13) . . ?
C31B C31A C30A 61.5(10) . . ?
C30B C31A C30A 13.5(14) . . ?
C32A C31A C30A 103.06(19) . . ?
C31B C31A C32B 62.3(13) . . ?
C30B C31A C32B 104.1(16) . . ?
C32A C31A C32B 17.8(9) . . ?
C30A C31A C32B 91.7(10) . . ?
C31B C31A H31A 68.2 . . ?
C30B C31A H31A 112.2 . . ?
C32A C31A H31A 111.2 . . ?
C30A C31A H31A 111.2 . . ?
C32B C31A H31A 103.7 . . ?
C31B C31A H31B 168.4 . . ?
C30B C31A H31B 98.8 . . ?
C32A C31A H31B 111.2 . . ?
C30A C31A H31B 111.2 . . ?
C32B C31A H31B 128.6 . . ?
H31A C31A H31B 109.1 . . ?
O1 C32A C31A 105.36(19) . . ?
O1 C32A C31B 99.1(6) . . ?
C31A C32A C31B 36.2(7) . . ?
O1 C32A H32A 110.7 . . ?
C31A C32A H32A 110.7 . . ?
C31B C32A H32A 80.5 . . ?
O1 C32A H32B 110.7 . . ?
C31A C32A H32B 110.7 . . ?
C31B C32A H32B 142.1 . . ?
H32A C32A H32B 108.8 . . ?
O1 C29B C30A 108(4) . . ?
O1 C29B C30B 104(4) . . ?
C30A C29B C30B 14.4(11) . . ?
O1 C29B Li1 40.6(19) . . ?
C30A C29B Li1 147(4) . . ?
C30B C29B Li1 144(3) . . ?
O1 C29B H29C 111.0 . . ?
C30A C29B H29C 120.5 . . ?
C30B C29B H29C 111.0 . . ?
Li1 C29B H29C 86.7 . . ?
O1 C29B H29D 111.0 . . ?
C30A C29B H29D 96.9 . . ?
C30B C29B H29D 111.0 . . ?
Li1 C29B H29D 90.4 . . ?
H29C C29B H29D 109.0 . . ?
C31A C30B C31B 46.6(14) . . ?
C31A C30B C29A 106.9(19) . . ?
C31B C30B C29A 102.1(19) . . ?
C31A C30B C29B 100(2) . . ?
C31B C30B C29B 99(3) . . ?
C29A C30B C29B 7.2(17) . . ?
C31A C30B H30C 145.0 . . ?
C31B C30B H30C 112.0 . . ?
C29A C30B H30C 104.7 . . ?
C29B C30B H30C 112.0 . . ?
C31A C30B H30D 68.7 . . ?
C31B C30B H30D 112.0 . . ?
C29A C30B H30D 116.2 . . ?
C29B C30B H30D 112.0 . . ?
H30C C30B H30D 109.6 . . ?
C31A C31B C30B 60.6(17) . . ?
C31A C31B C30A 78.7(13) . . ?
C30B C31B C30A 19.6(12) . . ?
C31A C31B C32B 79.6(16) . . ?
C30B C31B C32B 107(2) . . ?
C30A C31B C32B 106.0(16) . . ?
C31A C31B C32A 63.9(10) . . ?
C30B C31B C32A 99.3(17) . . ?
C30A C31B C32A 103.2(11) . . ?
C32B C31B C32A 15.9(11) . . ?
C31A C31B H31C 71.4 . . ?
C30B C31B H31C 110.3 . . ?
C30A C31B H31C 126.9 . . ?
C32B C31B H31C 110.3 . . ?
C32A C31B H31C 101.5 . . ?
C31A C31B H31D 168.8 . . ?
C30B C31B H31D 110.3 . . ?
C30A C31B H31D 93.3 . . ?
C32B C31B H31D 110.3 . . ?
C32A C31B H31D 126.1 . . ?
H31C C31B H31D 108.5 . . ?
O1 C32B C31B 112(2) . . ?
O1 C32B C31A 102.4(17) . . ?
C31B C32B C31A 38.1(11) . . ?
O1 C32B H32C 109.3 . . ?
C31B C32B H32C 109.3 . . ?
C31A C32B H32C 142.6 . . ?
O1 C32B H32D 109.3 . . ?
C31B C32B H32D 109.3 . . ?
C31A C32B H32D 78.8 . . ?
H32C C32B H32D 107.9 . . ?
C36B O2 C33B 108.2(8) . . ?
C36B O2 C33A 112.3(9) . . ?
C33B O2 C33A 4.7(13) . . ?
C36B O2 C36A 9.8(8) . . ?
C33B O2 C36A 101.2(9) . . ?
C33A O2 C36A 104.9(9) . . ?
C36B O2 Li1 121.8(6) . . ?
C33B O2 Li1 129.6(6) . . ?
C33A O2 Li1 125.3(7) . . ?
C36A O2 Li1 127.5(6) . . ?
O2 C33A C34B 101.2(13) . . ?
O2 C33A C34A 106.7(12) . . ?
C34B C33A C34A 29.6(4) . . ?
O2 C33A H33A 110.4 . . ?
C34B C33A H33A 86.1 . . ?
C34A C33A H33A 110.4 . . ?
O2 C33A H33B 110.4 . . ?
C34B C33A H33B 136.7 . . ?
C34A C33A H33B 110.4 . . ?
H33A C33A H33B 108.6 . . ?
C34B C34A C33B 77.4(9) . . ?
C34B C34A C35A 65.7(7) . . ?
C33B C34A C35A 103.7(9) . . ?
C34B C34A C33A 74.9(9) . . ?
C33B C34A C33A 4.0(13) . . ?
C35A C34A C33A 105.1(10) . . ?
C34B C34A C35B 65.2(6) . . ?
C33B C34A C35B 95.8(8) . . ?
C35A C34A C35B 8.2(6) . . ?
C33A C34A C35B 97.3(10) . . ?
C34B C34A H34A 174.2 . . ?
C33B C34A H34A 108.1 . . ?
C35A C34A H34A 110.7 . . ?
C33A C34A H34A 110.7 . . ?
C35B C34A H34A 111.9 . . ?
C34B C34A H34B 69.4 . . ?
C33B C34A H34B 114.6 . . ?
C35A C34A H34B 110.7 . . ?
C33A C34A H34B 110.7 . . ?
C35B C34A H34B 116.9 . . ?
H34A C34A H34B 108.8 . . ?
C34B C35A C34A 31.7(3) . . ?
C34B C35A C36A 104.5(9) . . ?
C34A C35A C36A 99.7(9) . . ?
C34B C35A C36B 103.6(8) . . ?
C34A C35A C36B 97.8(8) . . ?
C36A C35A C36B 2.3(10) . . ?
C34B C35A H35A 81.3 . . ?
C34A C35A H35A 111.8 . . ?
C36A C35A H35A 111.8 . . ?
C36B C35A H35A 113.9 . . ?
C34B C35A H35B 133.5 . . ?
C34A C35A H35B 111.8 . . ?
C36A C35A H35B 111.8 . . ?
C36B C35A H35B 111.5 . . ?
H35A C35A H35B 109.6 . . ?
C35B C36A O2 113.1(11) . . ?
C35B C36A C35A 9.8(7) . . ?
O2 C36A C35A 108.2(10) . . ?
C35B C36A H36A 114.4 . . ?
O2 C36A H36A 110.1 . . ?
C35A C36A H36A 110.1 . . ?
C35B C36A H36B 100.3 . . ?
O2 C36A H36B 110.1 . . ?
C35A C36A H36B 110.1 . . ?
H36A C36A H36B 108.4 . . ?
O2 C33B C34A 113.0(11) . . ?
O2 C33B C34B 104.6(11) . . ?
C34A C33B C34B 30.5(4) . . ?
O2 C33B H33C 110.8 . . ?
C34A C33B H33C 127.6 . . ?
C34B C33B H33C 110.8 . . ?
O2 C33B H33D 110.8 . . ?
C34A C33B H33D 80.6 . . ?
C34B C33B H33D 110.8 . . ?
H33C C33B H33D 108.9 . . ?
C34A C34B C35A 82.7(7) . . ?
C34A C34B C33B 72.0(8) . . ?
C35A C34B C33B 107.9(9) . . ?
C34A C34B C33A 75.5(9) . . ?
C35A C34B C33A 111.7(9) . . ?
C33B C34B C33A 4.6(12) . . ?
C34A C34B C35B 88.0(7) . . ?
C35A C34B C35B 10.5(6) . . ?
C33B C34B C35B 101.2(8) . . ?
C33A C34B C35B 104.6(9) . . ?
C34A C34B H34C 158.2 . . ?
C35A C34B H34C 114.9 . . ?
C33B C34B H34C 111.5 . . ?
C33A C34B H34C 107.2 . . ?
C35B C34B H34C 111.5 . . ?
C34A C34B H34D 52.0 . . ?
C35A C34B H34D 101.2 . . ?
C33B C34B H34D 111.5 . . ?
C33A C34B H34D 112.6 . . ?
C35B C34B H34D 111.5 . . ?
H34C C34B H34D 109.3 . . ?
C36A C35B C36B 1.2(13) . . ?
C36A C35B C34B 105.9(9) . . ?
C36B C35B C34B 105.7(8) . . ?
C36A C35B C34A 98.2(9) . . ?
C36B C35B C34A 97.5(8) . . ?
C34B C35B C34A 26.7(2) . . ?
C36A C35B H35C 111.5 . . ?
C36B C35B H35C 110.6 . . ?
C34B C35B H35C 110.6 . . ?
C34A C35B H35C 90.9 . . ?
C36A C35B H35D 109.4 . . ?
C36B C35B H35D 110.6 . . ?
C34B C35B H35D 110.6 . . ?
C34A C35B H35D 136.2 . . ?
H35C C35B H35D 108.7 . . ?
O2 C36B C35B 103.2(8) . . ?
O2 C36B C35A 99.2(8) . . ?
C35B C36B C35A 8.5(6) . . ?
O2 C36B H36C 111.1 . . ?
C35B C36B H36C 111.1 . . ?
C35A C36B H36C 106.2 . . ?
O2 C36B H36D 111.1 . . ?
C35B C36B H36D 111.1 . . ?
C35A C36B H36D 119.6 . . ?
H36C C36B H36D 109.1 . . ?
C37B C37A C38A 106.3(13) . . ?
C37B C37A O3 70.4(11) . . ?
C38A C37A O3 109.4(5) . . ?
C37B C37A C38B 72.4(11) . . ?
C38A C37A C38B 33.9(4) . . ?
O3 C37A C38B 99.5(5) . . ?
C37B C37A H37A 141.0 . . ?
C38A C37A H37A 109.8 . . ?
O3 C37A H37A 109.8 . . ?
C38B C37A H37A 141.2 . . ?
C37B C37A H37B 43.8 . . ?
C38A C37A H37B 109.8 . . ?
O3 C37A H37B 109.8 . . ?
C38B C37A H37B 84.0 . . ?
H37A C37A H37B 108.2 . . ?
C38B C38A C37A 81.0(9) . . ?
C38B C38A C39B 74.5(8) . . ?
C37A C38A C39B 105.7(6) . . ?
C38B C38A C37B 60.0(8) . . ?
C37A C38A C37B 21.1(4) . . ?
C39B C38A C37B 97.0(6) . . ?
C38B C38A C39A 48.8(7) . . ?
C37A C38A C39A 98.8(6) . . ?
C39B C38A C39A 25.7(4) . . ?
C37B C38A C39A 83.1(5) . . ?
C38B C38A H38A 77.5 . . ?
C37A C38A H38A 112.0 . . ?
C39B C38A H38A 128.0 . . ?
C37B C38A H38A 105.5 . . ?
C39A C38A H38A 112.0 . . ?
C38B C38A H38B 159.7 . . ?
C37A C38A H38B 112.0 . . ?
C39B C38A H38B 86.7 . . ?
C37B C38A H38B 131.6 . . ?
C39A C38A H38B 112.0 . . ?
H38A C38A H38B 109.7 . . ?
C39B C39A C40A 80.9(10) . . ?
C39B C39A C38B 86.1(10) . . ?
C40A C39A C38B 103.6(7) . . ?
C39B C39A C40B 81.6(11) . . ?
C40A C39A C40B 3.3(11) . . ?
C38B C39A C40B 106.8(7) . . ?
C39B C39A C38A 58.4(8) . . ?
C40A C39A C38A 98.1(7) . . ?
C38B C39A C38A 27.7(4) . . ?
C40B C39A C38A 101.1(7) . . ?
C39B C39A H39A 68.3 . . ?
C40A C39A H39A 112.1 . . ?
C38B C39A H39A 130.9 . . ?
C40B C39A H39A 109.6 . . ?
C38A C39A H39A 112.1 . . ?
C39B C39A H39B 165.7 . . ?
C40A C39A H39B 112.1 . . ?
C38B C39A H39B 85.2 . . ?
C40B C39A H39B 111.8 . . ?
C38A C39A H39B 112.1 . . ?
H39A C39A H39B 109.8 . . ?
C39A C40A O3 113.9(9) . . ?
C39A C40A C39B 31.7(4) . . ?
O3 C40A C39B 105.1(9) . . ?
C39A C40A H40A 108.8 . . ?
O3 C40A H40A 108.8 . . ?
C39B C40A H40A 137.5 . . ?
C39A C40A H40B 108.8 . . ?
O3 C40A H40B 108.8 . . ?
C39B C40A H40B 84.4 . . ?
H40A C40A H40B 107.7 . . ?
C37A C37B O3 84.4(12) . . ?
C37A C37B C38B 83.2(12) . . ?
O3 C37B C38B 106.3(6) . . ?
C37A C37B C38A 52.6(10) . . ?
O3 C37B C38A 98.6(5) . . ?
C38B C37B C38A 30.6(4) . . ?
C37A C37B H37C 154.7 . . ?
O3 C37B H37C 110.5 . . ?
C38B C37B H37C 110.5 . . ?
C38A C37B H37C 138.8 . . ?
C37A C37B H37D 46.1 . . ?
O3 C37B H37D 110.5 . . ?
C38B C37B H37D 110.5 . . ?
C38A C37B H37D 86.5 . . ?
H37C C37B H37D 108.7 . . ?
C38A C38B C39A 103.5(10) . . ?
C38A C38B C37B 89.4(9) . . ?
C39A C38B C37B 108.4(6) . . ?
C38A C38B C37A 65.1(8) . . ?
C39A C38B C37A 113.7(6) . . ?
C37B C38B C37A 24.4(4) . . ?
C38A C38B C39B 73.2(8) . . ?
C39A C38B C39B 30.3(4) . . ?
C37B C38B C39B 106.9(6) . . ?
C37A C38B C39B 99.4(6) . . ?
C38A C38B H38C 156.9 . . ?
C39A C38B H38C 82.1 . . ?
C37B C38B H38C 110.3 . . ?
C37A C38B H38C 133.7 . . ?
C39B C38B H38C 110.3 . . ?
C38A C38B H38D 51.2 . . ?
C39A C38B H38D 132.4 . . ?
C37B C38B H38D 110.3 . . ?
C37A C38B H38D 92.4 . . ?
C39B C38B H38D 110.3 . . ?
H38C C38B H38D 108.6 . . ?
C39A C39B C40A 67.5(10) . . ?
C39A C39B C38A 95.9(10) . . ?
C40A C39B C38A 106.5(7) . . ?
C39A C39B C38B 63.6(9) . . ?
C40A C39B C38B 92.0(8) . . ?
C38A C39B C38B 32.4(4) . . ?
C39A C39B C40B 71.2(11) . . ?
C40A C39B C40B 4.8(11) . . ?
C38A C39B C40B 109.6(7) . . ?
C38B C39B C40B 96.5(8) . . ?
C39A C39B H39C 70.4 . . ?
C40A C39B H39C 112.9 . . ?
C38A C39B H39C 127.7 . . ?
C38B C39B H39C 112.4 . . ?
C40B C39B H39C 112.4 . . ?
C39A C39B H39D 175.3 . . ?
C40A C39B H39D 116.0 . . ?
C38A C39B H39D 80.1 . . ?
C38B C39B H39D 112.4 . . ?
C40B C39B H39D 112.4 . . ?
H39C C39B H39D 110.0 . . ?
O3 C40B C39A 100.5(8) . . ?
O3 C40B C39B 94.5(8) . . ?
C39A C40B C39B 27.3(4) . . ?
O3 C40B H40C 112.8 . . ?
C39A C40B H40C 131.4 . . ?
C39B C40B H40C 112.8 . . ?
O3 C40B H40D 112.8 . . ?
C39A C40B H40D 86.2 . . ?
C39B C40B H40D 112.8 . . ?
H40C C40B H40D 110.3 . . ?
O3 C37C C38C 99.1(8) . . ?
O3 C37C H37E 111.9 . . ?
C38C C37C H37E 111.9 . . ?
O3 C37C H37F 111.9 . . ?
C38C C37C H37F 111.9 . . ?
H37E C37C H37F 109.6 . . ?
C39C C38C C37C 101.6(10) . . ?
C39C C38C H38E 111.5 . . ?
C37C C38C H38E 111.5 . . ?
C39C C38C H38F 111.5 . . ?
C37C C38C H38F 111.5 . . ?
H38E C38C H38F 109.3 . . ?
C38C C39C C40C 107.3(9) . . ?
C38C C39C H39E 110.3 . . ?
C40C C39C H39E 110.3 . . ?
C38C C39C H39F 110.3 . . ?
C40C C39C H39F 110.3 . . ?
H39E C39C H39F 108.5 . . ?
O3 C40C C39C 110.1(9) . . ?
O3 C40C H40E 109.6 . . ?
C39C C40C H40E 109.6 . . ?
O3 C40C H40F 109.6 . . ?
C39C C40C H40F 109.6 . . ?
H40E C40C H40F 108.1 . . ?
C21 B1 C1 112.22(13) . . ?
C21 B1 Li1 73.37(11) . . ?
C1 B1 Li1 162.88(14) . . ?
C21 B1 H1B 107.0(9) . . ?
C1 B1 H1B 113.8(9) . . ?
Li1 B1 H1B 78.2(9) . . ?
C21 B1 H1A 106.7(9) . . ?
C1 B1 H1A 110.0(9) . . ?
Li1 B1 H1A 53.3(9) . . ?
H1B B1 H1A 106.6(13) . . ?
O3 Li1 O1 98.83(13) . . ?
O3 Li1 O2 111.80(14) . . ?
O1 Li1 O2 95.88(13) . . ?
O3 Li1 B1 113.79(14) . . ?
O1 Li1 B1 113.51(13) . . ?
O2 Li1 B1 119.66(14) . . ?
O3 Li1 C21 99.47(13) . . ?
O1 Li1 C21 150.96(14) . . ?
O2 Li1 C21 98.01(12) . . ?
B1 Li1 C21 37.82(7) . . ?
O3 Li1 C29B 123.4(14) . . ?
O1 Li1 C29B 24.7(14) . . ?
O2 Li1 C29B 88.0(12) . . ?
B1 Li1 C29B 97.9(14) . . ?
C21 Li1 C29B 130.8(14) . . ?
O3 Li1 H1A 140.0(6) . . ?
O1 Li1 H1A 92.8(6) . . ?
O2 Li1 H1A 104.8(5) . . ?
B1 Li1 H1A 28.9(5) . . ?
C21 Li1 H1A 59.0(5) . . ?
C29B Li1 H1A 72.3(15) . . ?

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
C9 N1 C1 C6 170.42(12) . . . . ?
C2 N1 C1 C6 -35.61(14) . . . . ?
C9 N1 C1 B1 43.02(18) . . . . ?
C2 N1 C1 B1 -163.01(12) . . . . ?
C9 N1 C2 C4 -68.50(17) . . . . ?
C1 N1 C2 C4 136.65(13) . . . . ?
C9 N1 C2 C3 53.36(18) . . . . ?
C1 N1 C2 C3 -101.48(15) . . . . ?
C9 N1 C2 C5 172.06(12) . . . . ?
C1 N1 C2 C5 17.21(15) . . . . ?
N1 C2 C5 C6 8.66(16) . . . . ?
C4 C2 C5 C6 -110.15(15) . . . . ?
C3 C2 C5 C6 131.16(14) . . . . ?
C2 C5 C6 C7 90.36(15) . . . . ?
C2 C5 C6 C8 -148.79(13) . . . . ?
C2 C5 C6 C1 -29.35(15) . . . . ?
N1 C1 C6 C7 -81.21(14) . . . . ?
B1 C1 C6 C7 43.72(18) . . . . ?
N1 C1 C6 C8 154.78(12) . . . . ?
B1 C1 C6 C8 -80.29(16) . . . . ?
N1 C1 C6 C5 37.60(13) . . . . ?
B1 C1 C6 C5 162.53(13) . . . . ?
C1 N1 C9 C17 66.44(19) . . . . ?
C2 N1 C9 C17 -85.49(17) . . . . ?
C1 N1 C9 C10 -113.54(15) . . . . ?
C2 N1 C9 C10 94.53(16) . . . . ?
C17 C9 C10 C14 4.1(2) . . . . ?
N1 C9 C10 C14 -175.90(13) . . . . ?
C17 C9 C10 C11 -171.71(14) . . . . ?
N1 C9 C10 C11 8.3(2) . . . . ?
C14 C10 C11 C12 57.7(2) . . . . ?
C9 C10 C11 C12 -126.44(17) . . . . ?
C14 C10 C11 C13 -65.26(18) . . . . ?
C9 C10 C11 C13 110.61(17) . . . . ?
C9 C10 C14 C15 -2.2(2) . . . . ?
C11 C10 C14 C15 173.74(14) . . . . ?
C10 C14 C15 C16 -1.1(2) . . . . ?
C14 C15 C16 C17 2.5(2) . . . . ?
C15 C16 C17 C9 -0.5(2) . . . . ?
C15 C16 C17 C18 -177.51(14) . . . . ?
C10 C9 C17 C16 -2.8(2) . . . . ?
N1 C9 C17 C16 177.26(13) . . . . ?
C10 C9 C17 C18 174.04(13) . . . . ?
N1 C9 C17 C18 -5.9(2) . . . . ?
C16 C17 C18 C20 69.22(17) . . . . ?
C9 C17 C18 C20 -107.64(16) . . . . ?
C16 C17 C18 C19 -54.63(18) . . . . ?
C9 C17 C18 C19 128.51(15) . . . . ?
C28 C23 C24 C25 -1.6(3) . . . . ?
C22 C23 C24 C25 177.04(18) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C28 C27 C26 C25 -1.9(4) . . . . ?
C24 C23 C28 C27 0.6(3) . . . . ?
C22 C23 C28 C27 -178.05(19) . . . . ?
C26 C27 C28 C23 1.1(4) . . . . ?
C29B O1 C29A C30A 125(31) . . . . ?
C32B O1 C29A C30A -1.5(12) . . . . ?
C32A O1 C29A C30A 18.4(5) . . . . ?
Li1 O1 C29A C30A -172.2(2) . . . . ?
C29B O1 C29A C30B 111(31) . . . . ?
C32B O1 C29A C30B -15.9(16) . . . . ?
C32A O1 C29A C30B 4.0(11) . . . . ?
Li1 O1 C29A C30B 173.4(10) . . . . ?
O1 C29A C30A C31B 6.2(11) . . . . ?
C30B C29A C30A C31B 79(4) . . . . ?
O1 C29A C30A C31A -34.4(4) . . . . ?
C30B C29A C30A C31A 38(4) . . . . ?
O1 C29A C30A C29B -33(21) . . . . ?
C30B C29A C30A C29B 40(22) . . . . ?
C29A C30A C31A C31B 108.1(12) . . . . ?
C29B C30A C31A C31B 108(3) . . . . ?
C31B C30A C31A C30B 145(6) . . . . ?
C29A C30A C31A C30B -106(6) . . . . ?
C29B C30A C31A C30B -107(7) . . . . ?
C31B C30A C31A C32A -70.7(11) . . . . ?
C29A C30A C31A C32A 37.4(4) . . . . ?
C29B C30A C31A C32A 37(2) . . . . ?
C31B C30A C31A C32B -57.0(15) . . . . ?
C29A C30A C31A C32B 51.2(10) . . . . ?
C29B C30A C31A C32B 51(3) . . . . ?
C29B O1 C32A C31A 0(3) . . . . ?
C32B O1 C32A C31A 86(4) . . . . ?
C29A O1 C32A C31A 5.8(3) . . . . ?
Li1 O1 C32A C31A -161.51(17) . . . . ?
C29B O1 C32A C31B -37(3) . . . . ?
C32B O1 C32A C31B 50(4) . . . . ?
C29A O1 C32A C31B -30.6(8) . . . . ?
Li1 O1 C32A C31B 162.0(8) . . . . ?
C31B C31A C32A O1 -84.3(10) . . . . ?
C30B C31A C32A O1 -18.3(15) . . . . ?
C30A C31A C32A O1 -26.9(2) . . . . ?
C32B C31A C32A O1 -78(3) . . . . ?
C30B C31A C32A C31B 66.1(18) . . . . ?
C30A C31A C32A C31B 57.4(10) . . . . ?
C32B C31A C32A C31B 6(4) . . . . ?
C32B O1 C29B C30A 6(4) . . . . ?
C32A O1 C29B C30A 26(4) . . . . ?
C29A O1 C29B C30A -49(28) . . . . ?
Li1 O1 C29B C30A -169(2) . . . . ?
C32B O1 C29B C30B -9(4) . . . . ?
C32A O1 C29B C30B 12(4) . . . . ?
C29A O1 C29B C30B -63(29) . . . . ?
Li1 O1 C29B C30B 176.5(17) . . . . ?
C32B O1 C29B Li1 175(2) . . . . ?
C32A O1 C29B Li1 -165(2) . . . . ?
C29A O1 C29B Li1 120(30) . . . . ?
C31B C30A C29B O1 -1(4) . . . . ?
C29A C30A C29B O1 141(24) . . . . ?
C31A C30A C29B O1 -41(4) . . . . ?
C31B C30A C29B C30B 76(4) . . . . ?
C29A C30A C29B C30B -141(21) . . . . ?
C31A C30A C29B C30B 37(4) . . . . ?
C31B C30A C29B Li1 -15(6) . . . . ?
C29A C30A C29B Li1 128(25) . . . . ?
C31A C30A C29B Li1 -54(6) . . . . ?
C32A C31A C30B C31B -70.4(13) . . . . ?
C30A C31A C30B C31B -31(6) . . . . ?
C32B C31A C30B C31B -54.6(16) . . . . ?
C31B C31A C30B C29A 90.7(19) . . . . ?
C32A C31A C30B C29A 20(2) . . . . ?
C30A C31A C30B C29A 59(5) . . . . ?
C32B C31A C30B C29A 36(2) . . . . ?
C31B C31A C30B C29B 93(3) . . . . ?
C32A C31A C30B C29B 23(3) . . . . ?
C30A C31A C30B C29B 62(6) . . . . ?
C32B C31A C30B C29B 38(3) . . . . ?
O1 C29A C30B C31A -15(2) . . . . ?
C30A C29A C30B C31A -126(5) . . . . ?
O1 C29A C30B C31B 33(2) . . . . ?
C30A C29A C30B C31B -78(4) . . . . ?
O1 C29A C30B C29B -34(19) . . . . ?
C30A C29A C30B C29B -145(20) . . . . ?
O1 C29B C30B C31A -23(4) . . . . ?
C30A C29B C30B C31A -129(5) . . . . ?
Li1 C29B C30B C31A -19(6) . . . . ?
O1 C29B C30B C31B 25(4) . . . . ?
C30A C29B C30B C31B -82(4) . . . . ?
Li1 C29B C30B C31B 29(6) . . . . ?
O1 C29B C30B C29A 140(22) . . . . ?
C30A C29B C30B C29A 33(19) . . . . ?
Li1 C29B C30B C29A 144(24) . . . . ?
C32A C31A C31B C30B 118.9(14) . . . . ?
C30A C31A C31B C30B 8.0(14) . . . . ?
C32B C31A C31B C30B 116.8(19) . . . . ?
C30B C31A C31B C30A -8.0(14) . . . . ?
C32A C31A C31B C30A 110.9(6) . . . . ?
C32B C31A C31B C30A 108.8(14) . . . . ?
C30B C31A C31B C32B -116.8(19) . . . . ?
C32A C31A C31B C32B 2.2(12) . . . . ?
C30A C31A C31B C32B -108.8(14) . . . . ?
C30B C31A C31B C32A -118.9(14) . . . . ?
C30A C31A C31B C32A -110.9(6) . . . . ?
C32B C31A C31B C32A -2.2(12) . . . . ?
C29A C30B C31B C31A -102.0(18) . . . . ?
C29B C30B C31B C31A -95(2) . . . . ?
C31A C30B C31B C30A 156(4) . . . . ?
C29A C30B C31B C30A 54(3) . . . . ?
C29B C30B C31B C30A 61(4) . . . . ?
C31A C30B C31B C32B 66.9(18) . . . . ?
C29A C30B C31B C32B -35(2) . . . . ?
C29B C30B C31B C32B -28(3) . . . . ?
C31A C30B C31B C32A 52.8(11) . . . . ?
C29A C30B C31B C32A -49.2(18) . . . . ?
C29B C30B C31B C32A -42(2) . . . . ?
C29A C30A C31B C31A -83.8(10) . . . . ?
C29B C30A C31B C31A -79(3) . . . . ?
C29A C30A C31B C30B -105(4) . . . . ?
C31A C30A C31B C30B -21(4) . . . . ?
C29B C30A C31B C30B -100(5) . . . . ?
C29A C30A C31B C32B -8.1(19) . . . . ?
C31A C30A C31B C32B 75.6(17) . . . . ?
C29B C30A C31B C32B -3(3) . . . . ?
C29A C30A C31B C32A -24.3(14) . . . . ?
C31A C30A C31B C32A 59.5(10) . . . . ?
C29B C30A C31B C32A -20(3) . . . . ?
O1 C32A C31B C31A 103.7(8) . . . . ?
O1 C32A C31B C30B 53.1(17) . . . . ?
C31A C32A C31B C30B -50.6(15) . . . . ?
O1 C32A C31B C30A 33.5(12) . . . . ?
C31A C32A C31B C30A -70.1(12) . . . . ?
O1 C32A C31B C32B -69(4) . . . . ?
C31A C32A C31B C32B -172(5) . . . . ?
C29B O1 C32B C31B -9(4) . . . . ?
C32A O1 C32B C31B -109(5) . . . . ?
C29A O1 C32B C31B -3(2) . . . . ?
Li1 O1 C32B C31B 164.6(12) . . . . ?
C29B O1 C32B C31A 30(3) . . . . ?
C32A O1 C32B C31A -70(3) . . . . ?
C29A O1 C32B C31A 35.3(14) . . . . ?
Li1 O1 C32B C31A -156.6(6) . . . . ?
C31A C31B C32B O1 82.2(19) . . . . ?
C30B C31B C32B O1 28(3) . . . . ?
C30A C31B C32B O1 7(2) . . . . ?
C32A C31B C32B O1 89(5) . . . . ?
C30B C31B C32B C31A -54.5(17) . . . . ?
C30A C31B C32B C31A -74.9(14) . . . . ?
C32A C31B C32B C31A 7(4) . . . . ?
C31B C31A C32B O1 -109.6(19) . . . . ?
C30B C31A C32B O1 -48.0(19) . . . . ?
C32A C31A C32B O1 77(3) . . . . ?
C30A C31A C32B O1 -53.3(12) . . . . ?
C30B C31A C32B C31B 61.6(19) . . . . ?
C32A C31A C32B C31B -173(4) . . . . ?
C30A C31A C32B C31B 56.4(12) . . . . ?
C36B O2 C33A C34B -36.7(12) . . . . ?
C33B O2 C33A C34B -69(18) . . . . ?
C36A O2 C33A C34B -29.8(12) . . . . ?
Li1 O2 C33A C34B 134.1(6) . . . . ?
C36B O2 C33A C34A -6.7(14) . . . . ?
C33B O2 C33A C34A -39(18) . . . . ?
C36A O2 C33A C34A 0.2(14) . . . . ?
Li1 O2 C33A C34A 164.1(6) . . . . ?
O2 C33A C34A C34B -83.2(12) . . . . ?
O2 C33A C34A C33B 46(23) . . . . ?
C34B C33A C34A C33B 129(24) . . . . ?
O2 C33A C34A C35A -24.2(14) . . . . ?
C34B C33A C34A C35A 59.0(8) . . . . ?
O2 C33A C34A C35B -21.4(12) . . . . ?
C34B C33A C34A C35B 61.8(7) . . . . ?
C33B C34A C35A C34B -69.2(9) . . . . ?
C33A C34A C35A C34B -65.3(9) . . . . ?
C35B C34A C35A C34B -85(5) . . . . ?
C34B C34A C35A C36A 102.0(9) . . . . ?
C33B C34A C35A C36A 32.8(11) . . . . ?
C33A C34A C35A C36A 36.7(11) . . . . ?
C35B C34A C35A C36A 17(5) . . . . ?
C34B C34A C35A C36B 103.4(9) . . . . ?
C33B C34A C35A C36B 34.2(10) . . . . ?
C33A C34A C35A C36B 38.0(11) . . . . ?
C35B C34A C35A C36B 18(5) . . . . ?
C36B O2 C36A C35B 172(8) . . . . ?
C33B O2 C36A C35B 35.9(14) . . . . ?
C33A O2 C36A C35B 32.9(15) . . . . ?
Li1 O2 C36A C35B -130.5(10) . . . . ?
C36B O2 C36A C35A 163(8) . . . . ?
C33B O2 C36A C35A 26.9(12) . . . . ?
C33A O2 C36A C35A 23.9(13) . . . . ?
Li1 O2 C36A C35A -139.5(7) . . . . ?
C34B C35A C36A C35B -128(6) . . . . ?
C34A C35A C36A C35B -160(6) . . . . ?
C36B C35A C36A C35B 164(25) . . . . ?
C34B C35A C36A O2 -6.1(12) . . . . ?
C34A C35A C36A O2 -38.1(11) . . . . ?
C36B C35A C36A O2 -74(22) . . . . ?
C36B O2 C33B C34A -11.8(13) . . . . ?
C33A O2 C33B C34A 137(19) . . . . ?
C36A O2 C33B C34A -4.7(13) . . . . ?
Li1 O2 C33B C34A 161.2(6) . . . . ?
C36B O2 C33B C34B -42.9(11) . . . . ?
C33A O2 C33B C34B 106(19) . . . . ?
C36A O2 C33B C34B -35.8(11) . . . . ?
Li1 O2 C33B C34B 130.2(7) . . . . ?
C34B C34A C33B O2 -79.6(11) . . . . ?
C35A C34A C33B O2 -18.9(13) . . . . ?
C33A C34A C33B O2 -130(24) . . . . ?
C35B C34A C33B O2 -16.6(12) . . . . ?
C35A C34A C33B C34B 60.7(8) . . . . ?
C33A C34A C33B C34B -50(23) . . . . ?
C35B C34A C33B C34B 63.0(7) . . . . ?
C33B C34A C34B C35A 111.5(9) . . . . ?
C33A C34A C34B C35A 114.7(10) . . . . ?
C35B C34A C34B C35A 9.0(7) . . . . ?
C35A C34A C34B C33B -111.5(9) . . . . ?
C33A C34A C34B C33B 3.2(16) . . . . ?
C35B C34A C34B C33B -102.5(8) . . . . ?
C33B C34A C34B C33A -3.2(16) . . . . ?
C35A C34A C34B C33A -114.7(10) . . . . ?
C35B C34A C34B C33A -105.7(9) . . . . ?
C33B C34A C34B C35B 102.5(8) . . . . ?
C35A C34A C34B C35B -9.0(7) . . . . ?
C33A C34A C34B C35B 105.7(9) . . . . ?
C36A C35A C34B C34A -84.9(10) . . . . ?
C36B C35A C34B C34A -82.7(9) . . . . ?
C34A C35A C34B C33B 68.4(9) . . . . ?
C36A C35A C34B C33B -16.5(12) . . . . ?
C36B C35A C34B C33B -14.3(12) . . . . ?
C34A C35A C34B C33A 71.2(10) . . . . ?
C36A C35A C34B C33A -13.7(13) . . . . ?
C36B C35A C34B C33A -11.5(12) . . . . ?
C34A C35A C34B C35B 120(5) . . . . ?
C36A C35A C34B C35B 35(4) . . . . ?
C36B C35A C34B C35B 38(4) . . . . ?
O2 C33B C34B C34A 110.6(9) . . . . ?
O2 C33B C34B C35A 34.8(11) . . . . ?
C34A C33B C34B C35A -75.8(8) . . . . ?
O2 C33B C34B C33A -111(21) . . . . ?
C34A C33B C34B C33A 138(21) . . . . ?
O2 C33B C34B C35B 26.5(10) . . . . ?
C34A C33B C34B C35B -84.2(7) . . . . ?
O2 C33A C34B C34A 104.2(10) . . . . ?
O2 C33A C34B C35A 28.4(13) . . . . ?
C34A C33A C34B C35A -75.8(8) . . . . ?
O2 C33A C34B C33B 63(20) . . . . ?
C34A C33A C34B C33B -41(20) . . . . ?
O2 C33A C34B C35B 20.2(11) . . . . ?
C34A C33A C34B C35B -84.0(8) . . . . ?
O2 C36A C35B C36B -98(58) . . . . ?
C35A C36A C35B C36B -37(59) . . . . ?
O2 C36A C35B C34B -18.2(14) . . . . ?
C35A C36A C35B C34B 43(5) . . . . ?
O2 C36A C35B C34A -44.4(12) . . . . ?
C35A C36A C35B C34A 17(5) . . . . ?
C34A C34B C35B C36A -76.3(11) . . . . ?
C35A C34B C35B C36A -135(5) . . . . ?
C33B C34B C35B C36A -5.1(12) . . . . ?
C33A C34B C35B C36A -1.8(13) . . . . ?
C34A C34B C35B C36B -75.0(8) . . . . ?
C35A C34B C35B C36B -134(5) . . . . ?
C33B C34B C35B C36B -3.8(10) . . . . ?
C33A C34B C35B C36B -0.6(11) . . . . ?
C35A C34B C35B C34A -59(5) . . . . ?
C33B C34B C35B C34A 71.2(9) . . . . ?
C33A C34B C35B C34A 74.4(10) . . . . ?
C34B C34A C35B C36A 109.3(10) . . . . ?
C33B C34A C35B C36A 36.0(12) . . . . ?
C35A C34A C35B C36A -160(6) . . . . ?
C33A C34A C35B C36A 39.7(12) . . . . ?
C34B C34A C35B C36B 110.3(8) . . . . ?
C33B C34A C35B C36B 37.0(9) . . . . ?
C35A C34A C35B C36B -159(6) . . . . ?
C33A C34A C35B C36B 40.6(9) . . . . ?
C33B C34A C35B C34B -73.3(8) . . . . ?
C35A C34A C35B C34B 91(5) . . . . ?
C33A C34A C35B C34B -69.6(9) . . . . ?
C33B O2 C36B C35B 39.4(11) . . . . ?
C33A O2 C36B C35B 36.7(12) . . . . ?
C36A O2 C36B C35B -6(6) . . . . ?
Li1 O2 C36B C35B -134.4(6) . . . . ?
C33B O2 C36B C35A 31.7(11) . . . . ?
C33A O2 C36B C35A 29.0(12) . . . . ?
C36A O2 C36B C35A -14(6) . . . . ?
Li1 O2 C36B C35A -142.1(5) . . . . ?
C36A C35B C36B O2 80(58) . . . . ?
C34B C35B C36B O2 -20.2(10) . . . . ?
C34A C35B C36B O2 -46.2(8) . . . . ?
C36A C35B C36B C35A 144(59) . . . . ?
C34B C35B C36B C35A 43(4) . . . . ?
C34A C35B C36B C35A 17(4) . . . . ?
C34B C35A C36B O2 -9.8(10) . . . . ?
C34A C35A C36B O2 -41.5(9) . . . . ?
C36A C35A C36B O2 103(23) . . . . ?
C34B C35A C36B C35B -128(5) . . . . ?
C34A C35A C36B C35B -160(5) . . . . ?
C36A C35A C36B C35B -15(24) . . . . ?
C40A O3 C37A C37B -80.1(13) . . . . ?
C40B O3 C37A C37B -81.3(14) . . . . ?
Li1 O3 C37A C37B 108.7(11) . . . . ?
C37B O3 C37A C38A 100.9(13) . . . . ?
C40A O3 C37A C38A 20.8(9) . . . . ?
C40B O3 C37A C38A 19.6(11) . . . . ?
Li1 O3 C37A C38A -150.4(5) . . . . ?
C37B O3 C37A C38B 67.4(11) . . . . ?
C40A O3 C37A C38B -12.7(9) . . . . ?
C40B O3 C37A C38B -13.9(10) . . . . ?
Li1 O3 C37A C38B 176.1(4) . . . . ?
C37B C37A C38A C38B -3.2(15) . . . . ?
O3 C37A C38A C38B -77.7(9) . . . . ?
C37B C37A C38A C39B 67.7(15) . . . . ?
O3 C37A C38A C39B -6.8(8) . . . . ?
C38B C37A C38A C39B 71.0(8) . . . . ?
O3 C37A C38A C37B -74.5(13) . . . . ?
C38B C37A C38A C37B 3.2(15) . . . . ?
C37B C37A C38A C39A 42.4(14) . . . . ?
O3 C37A C38A C39A -32.1(7) . . . . ?
C38B C37A C38A C39A 45.6(7) . . . . ?
C38B C38A C39A C39B 177.8(13) . . . . ?
C37A C38A C39A C39B 108.1(9) . . . . ?
C37B C38A C39A C39B 122.2(9) . . . . ?
C38B C38A C39A C40A 103.8(11) . . . . ?
C37A C38A C39A C40A 34.1(10) . . . . ?
C39B C38A C39A C40A -74.0(11) . . . . ?
C37B C38A C39A C40A 48.2(9) . . . . ?
C37A C38A C39A C38B -69.8(9) . . . . ?
C39B C38A C39A C38B -177.8(13) . . . . ?
C37B C38A C39A C38B -55.6(8) . . . . ?
C38B C38A C39A C40B 105.1(11) . . . . ?
C37A C38A C39A C40B 35.3(10) . . . . ?
C39B C38A C39A C40B -72.7(11) . . . . ?
C37B C38A C39A C40B 49.5(9) . . . . ?
C39B C39A C40A O3 -79.8(13) . . . . ?
C38B C39A C40A O3 3.9(15) . . . . ?
C40B C39A C40A O3 179(100) . . . . ?
C38A C39A C40A O3 -23.8(13) . . . . ?
C38B C39A C40A C39B 83.7(10) . . . . ?
C40B C39A C40A C39B -102(23) . . . . ?
C38A C39A C40A C39B 56.0(8) . . . . ?
C37B O3 C40A C39A -18.8(13) . . . . ?
C40B O3 C40A C39A -179(100) . . . . ?
C37A O3 C40A C39A 6.5(14) . . . . ?
Li1 O3 C40A C39A 177.0(7) . . . . ?
C37B O3 C40A C39B -51.1(10) . . . . ?
C40B O3 C40A C39B 148(8) . . . . ?
C37A O3 C40A C39B -25.8(11) . . . . ?
Li1 O3 C40A C39B 144.7(5) . . . . ?
C38A C37A C37B O3 -105.3(7) . . . . ?
C38B C37A C37B O3 -107.2(5) . . . . ?
C38A C37A C37B C38B 1.9(9) . . . . ?
O3 C37A C37B C38B 107.2(5) . . . . ?
O3 C37A C37B C38A 105.3(7) . . . . ?
C38B C37A C37B C38A -1.9(9) . . . . ?
C40A O3 C37B C37A 106.1(13) . . . . ?
C40B O3 C37B C37A 109.6(13) . . . . ?
Li1 O3 C37B C37A -89.3(12) . . . . ?
C40A O3 C37B C38B 24.9(9) . . . . ?
C40B O3 C37B C38B 28.4(10) . . . . ?
C37A O3 C37B C38B -81.2(12) . . . . ?
Li1 O3 C37B C38B -170.5(5) . . . . ?
C40A O3 C37B C38A 55.3(8) . . . . ?
C40B O3 C37B C38A 58.8(9) . . . . ?
C37A O3 C37B C38A -50.8(10) . . . . ?
Li1 O3 C37B C38A -140.1(4) . . . . ?
C38B C38A C37B C37A 176.3(17) . . . . ?
C39B C38A C37B C37A -116.2(14) . . . . ?
C39A C38A C37B C37A -137.9(14) . . . . ?
C38B C38A C37B O3 -107.6(9) . . . . ?
C37A C38A C37B O3 76.1(13) . . . . ?
C39B C38A C37B O3 -40.1(6) . . . . ?
C39A C38A C37B O3 -61.8(5) . . . . ?
C37A C38A C37B C38B -176.3(17) . . . . ?
C39B C38A C37B C38B 67.5(8) . . . . ?
C39A C38A C37B C38B 45.8(7) . . . . ?
C37A C38A C38B C39A 110.2(6) . . . . ?
C39B C38A C38B C39A 1.0(6) . . . . ?
C37B C38A C38B C39A 108.8(7) . . . . ?
C37A C38A C38B C37B 1.3(6) . . . . ?
C39B C38A C38B C37B -107.9(5) . . . . ?
C39A C38A C38B C37B -108.8(7) . . . . ?
C39B C38A C38B C37A -109.2(5) . . . . ?
C37B C38A C38B C37A -1.3(6) . . . . ?
C39A C38A C38B C37A -110.2(6) . . . . ?
C37A C38A C38B C39B 109.2(5) . . . . ?
C37B C38A C38B C39B 107.9(5) . . . . ?
C39A C38A C38B C39B -1.0(6) . . . . ?
C39B C39A C38B C38A -1.8(11) . . . . ?
C40A C39A C38B C38A -81.5(11) . . . . ?
C40B C39A C38B C38A -81.8(11) . . . . ?
C39B C39A C38B C37B 92.1(10) . . . . ?
C40A C39A C38B C37B 12.5(13) . . . . ?
C40B C39A C38B C37B 12.2(12) . . . . ?
C38A C39A C38B C37B 94.0(10) . . . . ?
C39B C39A C38B C37A 66.6(10) . . . . ?
C40A C39A C38B C37A -13.1(13) . . . . ?
C40B C39A C38B C37A -13.4(12) . . . . ?
C38A C39A C38B C37A 68.4(9) . . . . ?
C40A C39A C38B C39B -79.6(11) . . . . ?
C40B C39A C38B C39B -80.0(11) . . . . ?
C38A C39A C38B C39B 1.8(11) . . . . ?
C37A C37B C38B C38A -2.9(13) . . . . ?
O3 C37B C38B C38A 79.1(9) . . . . ?
C37A C37B C38B C39A -107.0(14) . . . . ?
O3 C37B C38B C39A -24.9(10) . . . . ?
C38A C37B C38B C39A -104.0(10) . . . . ?
O3 C37B C38B C37A 82.1(12) . . . . ?
C38A C37B C38B C37A 2.9(13) . . . . ?
C37A C37B C38B C39B -75.2(14) . . . . ?
O3 C37B C38B C39B 6.9(10) . . . . ?
C38A C37B C38B C39B -72.2(9) . . . . ?
C37B C37A C38B C38A 176.8(15) . . . . ?
O3 C37A C38B C38A 110.9(9) . . . . ?
C37B C37A C38B C39A 82.4(14) . . . . ?
C38A C37A C38B C39A -94.4(10) . . . . ?
O3 C37A C38B C39A 16.5(10) . . . . ?
C38A C37A C38B C37B -176.8(15) . . . . ?
O3 C37A C38B C37B -65.8(11) . . . . ?
C37B C37A C38B C39B 110.4(13) . . . . ?
C38A C37A C38B C39B -66.4(8) . . . . ?
O3 C37A C38B C39B 44.5(8) . . . . ?
C38B C39A C39B C40A -104.4(7) . . . . ?
C40B C39A C39B C40A 3.2(11) . . . . ?
C38A C39A C39B C40A -105.5(7) . . . . ?
C40A C39A C39B C38A 105.5(7) . . . . ?
C38B C39A C39B C38A 1.0(6) . . . . ?
C40B C39A C39B C38A 108.7(7) . . . . ?
C40A C39A C39B C38B 104.4(7) . . . . ?
C40B C39A C39B C38B 107.7(7) . . . . ?
C38A C39A C39B C38B -1.0(6) . . . . ?
C40A C39A C39B C40B -3.2(11) . . . . ?
C38B C39A C39B C40B -107.7(7) . . . . ?
C38A C39A C39B C40B -108.7(7) . . . . ?
O3 C40A C39B C39A 111.2(12) . . . . ?
C39A C40A C39B C38A -89.6(10) . . . . ?
O3 C40A C39B C38A 21.6(11) . . . . ?
C39A C40A C39B C38B -60.2(8) . . . . ?
O3 C40A C39B C38B 51.1(10) . . . . ?
C39A C40A C39B C40B 140(14) . . . . ?
O3 C40A C39B C40B -108(14) . . . . ?
C38B C38A C39B C39A -1.7(10) . . . . ?
C37A C38A C39B C39A -77.4(10) . . . . ?
C37B C38A C39B C39A -57.8(9) . . . . ?
C38B C38A C39B C40A 66.5(10) . . . . ?
C37A C38A C39B C40A -9.2(11) . . . . ?
C37B C38A C39B C40A 10.4(9) . . . . ?
C39A C38A C39B C40A 68.2(10) . . . . ?
C37A C38A C39B C38B -75.7(9) . . . . ?
C37B C38A C39B C38B -56.1(7) . . . . ?
C39A C38A C39B C38B 1.7(10) . . . . ?
C38B C38A C39B C40B 70.4(10) . . . . ?
C37A C38A C39B C40B -5.3(10) . . . . ?
C37B C38A C39B C40B 14.3(9) . . . . ?
C39A C38A C39B C40B 72.1(11) . . . . ?
C38A C38B C39B C39A 178.1(11) . . . . ?
C37B C38B C39B C39A -97.8(10) . . . . ?
C37A C38B C39B C39A -121.6(9) . . . . ?
C38A C38B C39B C40A -118.4(9) . . . . ?
C39A C38B C39B C40A 63.5(9) . . . . ?
C37B C38B C39B C40A -34.3(10) . . . . ?
C37A C38B C39B C40A -58.1(9) . . . . ?
C39A C38B C39B C38A -178.1(11) . . . . ?
C37B C38B C39B C38A 84.1(9) . . . . ?
C37A C38B C39B C38A 60.2(7) . . . . ?
C38A C38B C39B C40B -116.7(10) . . . . ?
C39A C38B C39B C40B 65.2(10) . . . . ?
C37B C38B C39B C40B -32.6(10) . . . . ?
C37A C38B C39B C40B -56.5(9) . . . . ?
C37B O3 C40B C39A -19.9(11) . . . . ?
C40A O3 C40B C39A 0(7) . . . . ?
C37A O3 C40B C39A 6.9(13) . . . . ?
Li1 O3 C40B C39A 177.3(5) . . . . ?
C37B O3 C40B C39B -46.7(10) . . . . ?
C40A O3 C40B C39B -26(7) . . . . ?
C37A O3 C40B C39B -20.0(11) . . . . ?
Li1 O3 C40B C39B 150.5(4) . . . . ?
C39B C39A C40B O3 -79.2(12) . . . . ?
C40A C39A C40B O3 -1(22) . . . . ?
C38B C39A C40B O3 4.1(13) . . . . ?
C38A C39A C40B O3 -23.9(11) . . . . ?
C40A C39A C40B C39B 78(23) . . . . ?
C38B C39A C40B C39B 83.3(10) . . . . ?
C38A C39A C40B C39B 55.3(8) . . . . ?
C39A C39B C40B O3 104.4(12) . . . . ?
C40A C39B C40B O3 66(13) . . . . ?
C38A C39B C40B O3 14.7(11) . . . . ?
C38B C39B C40B O3 45.2(9) . . . . ?
C40A C39B C40B C39A -39(13) . . . . ?
C38A C39B C40B C39A -89.7(10) . . . . ?
C38B C39B C40B C39A -59.2(8) . . . . ?
C40C O3 C37C C38C 29.6(9) . . . . ?
Li1 O3 C37C C38C -160.8(6) . . . . ?
O3 C37C C38C C39C -41.3(12) . . . . ?
C37C C38C C39C C40C 37.5(14) . . . . ?
C37C O3 C40C C39C -9.3(11) . . . . ?
Li1 O3 C40C C39C -177.4(6) . . . . ?
C38C C39C C40C O3 -19.4(15) . . . . ?
Li1 C21 B1 C1 162.83(15) . . . . ?
N1 C1 B1 C21 -179.92(12) . . . . ?
C6 C1 B1 C21 61.80(18) . . . . ?
N1 C1 B1 Li1 -73.9(5) . . . . ?
C6 C1 B1 Li1 167.8(4) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.043


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_final_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1563218'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-04 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         'C29 H53 B Li N O'
_chemical_formula_sum            'C29 H53 B Li N O'
_chemical_formula_weight         449.47

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.633(2)
_cell_length_b                   31.696(7)
_cell_length_c                   10.432(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.215(6)
_cell_angle_gamma                90
_cell_volume                     2881.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.11
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69291
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6413
_reflns_number_gt                5236
_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.
 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.  
 _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. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0617P)²+1.4257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6413
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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
C1 C 0.61520(16) 0.34393(4) 0.77160(14) 0.0133(3) Uani 1 1 d . . . . .
H1 H 0.6907 0.3202 0.7979 0.016 Uiso 1 1 calc R U . . .
C2 C 0.40584(16) 0.29525(4) 0.72221(14) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.48897(19) 0.25247(5) 0.74927(17) 0.0222(3) Uani 1 1 d . . . . .
H3A H 0.4512 0.2342 0.8034 0.033 Uiso 1 1 calc R U . . .
H3B H 0.5996 0.2569 0.8031 0.033 Uiso 1 1 calc R U . . .
H3C H 0.4691 0.2390 0.6585 0.033 Uiso 1 1 calc R U . . .
C4 C 0.23531(18) 0.28716(5) 0.63285(16) 0.0213(3) Uani 1 1 d . . . . .
H4A H 0.2000 0.2648 0.6768 0.032 Uiso 1 1 calc R U . . .
H4B H 0.2190 0.2784 0.5374 0.032 Uiso 1 1 calc R U . . .
H4C H 0.1774 0.3131 0.6269 0.032 Uiso 1 1 calc R U . . .
C5 C 0.43672(18) 0.31666(5) 0.86480(15) 0.0200(3) Uani 1 1 d . . . . .
H5A H 0.4676 0.2953 0.9413 0.024 Uiso 1 1 calc R U . . .
H5B H 0.3428 0.3310 0.8588 0.024 Uiso 1 1 calc R U . . .
C6 C 0.56808(17) 0.34943(4) 0.89661(15) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.50479(19) 0.39372(5) 0.89829(17) 0.0213(3) Uani 1 1 d . . . . .
H7A H 0.4625 0.3948 0.9687 0.032 Uiso 1 1 calc R U . . .
H7B H 0.4237 0.4003 0.8044 0.032 Uiso 1 1 calc R U . . .
H7C H 0.5877 0.4145 0.9229 0.032 Uiso 1 1 calc R U . . .
C8 C 0.70179(19) 0.34054(5) 1.04007(15) 0.0227(3) Uani 1 1 d . . . . .
H8A H 0.6659 0.3423 1.1148 0.034 Uiso 1 1 calc R U . . .
H8B H 0.7830 0.3614 1.0580 0.034 Uiso 1 1 calc R U . . .
H8C H 0.7422 0.3122 1.0394 0.034 Uiso 1 1 calc R U . . .
C9 C 0.43719(16) 0.33031(4) 0.51302(14) 0.0138(3) Uani 1 1 d . . . . .
C10 C 0.31684(17) 0.35763(4) 0.42515(15) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.21190(17) 0.38060(5) 0.47712(15) 0.0170(3) Uani 1 1 d . . . . .
H11 H 0.2407 0.3719 0.5774 0.020 Uiso 1 1 calc R U . . .
C12 C 0.04410(18) 0.36788(5) 0.38835(17) 0.0246(4) Uani 1 1 d . . . . .
H12A H -0.0195 0.3784 0.4338 0.037 Uiso 1 1 calc R U . . .
H12B H 0.0364 0.3371 0.3813 0.037 Uiso 1 1 calc R U . . .
H12C H 0.0083 0.3800 0.2932 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2284(2) 0.42875(5) 0.47407(18) 0.0255(4) Uani 1 1 d . . . . .
H13A H 0.1577 0.4422 0.5068 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2039 0.4379 0.3771 0.038 Uiso 1 1 calc R U . . .
H13C H 0.3340 0.4368 0.5364 0.038 Uiso 1 1 calc R U . . .
C14 C 0.29227(18) 0.36433(5) 0.28460(16) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.2111 0.3823 0.2262 0.025 Uiso 1 1 calc R U . . .
C15 C 0.38376(19) 0.34525(5) 0.22881(16) 0.0231(3) Uani 1 1 d . . . . .
H15 H 0.3678 0.3508 0.1341 0.028 Uiso 1 1 calc R U . . .
C16 C 0.49854(19) 0.31800(5) 0.31247(16) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.5600 0.3046 0.2735 0.026 Uiso 1 1 calc R U . . .
C17 C 0.52670(17) 0.30959(4) 0.45320(15) 0.0164(3) Uani 1 1 d . . . . .
C18 C 0.64950(18) 0.27707(5) 0.53287(16) 0.0197(3) Uani 1 1 d . . . . .
H18 H 0.6601 0.2758 0.6324 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8072(2) 0.28780(6) 0.53862(19) 0.0296(4) Uani 1 1 d . . . . .
H19A H 0.8807 0.2657 0.5907 0.044 Uiso 1 1 calc R U . . .
H19B H 0.8422 0.3149 0.5868 0.044 Uiso 1 1 calc R U . . .
H19C H 0.7994 0.2897 0.4420 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5973(2) 0.23336(5) 0.46528(18) 0.0276(4) Uani 1 1 d . . . . .
H20A H 0.6665 0.2117 0.5265 0.041 Uiso 1 1 calc R U . . .
H20B H 0.5997 0.2326 0.3723 0.041 Uiso 1 1 calc R U . . .
H20C H 0.4926 0.2279 0.4539 0.041 Uiso 1 1 calc R U . . .
C21 C 0.85181(17) 0.40043(5) 0.85540(15) 0.0182(3) Uani 1 1 d . . . . .
H21A H 0.8230 0.4166 0.9217 0.022 Uiso 1 1 calc R U . . .
H21B H 0.9092 0.3753 0.9073 0.022 Uiso 1 1 calc R U . . .
C22 C 0.96390(17) 0.42810(5) 0.82096(16) 0.0191(3) Uani 1 1 d . . . . .
C23 C 0.8814(2) 0.46710(5) 0.73638(19) 0.0305(4) Uani 1 1 d . . . . .
H23A H 0.9546 0.4848 0.7182 0.046 Uiso 1 1 calc R U . . .
H23B H 0.8380 0.4833 0.7907 0.046 Uiso 1 1 calc R U . . .
H23C H 0.7988 0.4583 0.6461 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0962(2) 0.44286(6) 0.95892(18) 0.0296(4) Uani 1 1 d . . . . .
H24A H 1.1637 0.4617 0.9367 0.044 Uiso 1 1 calc R U . . .
H24B H 1.1548 0.4183 1.0115 0.044 Uiso 1 1 calc R U . . .
H24C H 1.0547 0.4580 1.0168 0.044 Uiso 1 1 calc R U . . .
C25 C 1.0327(2) 0.40309(6) 0.7370(2) 0.0319(4) Uani 1 1 d . . . . .
H25A H 1.1071 0.4207 0.7205 0.048 Uiso 1 1 calc R U . . .
H25B H 0.9508 0.3946 0.6458 0.048 Uiso 1 1 calc R U . . .
H25C H 1.0844 0.3779 0.7907 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4789(2) 0.47150(5) 0.29720(19) 0.0296(4) Uani 1 1 d . . . . .
H26A H 0.4927 0.4955 0.3623 0.035 Uiso 1 1 calc R U . . .
H26B H 0.3713 0.4616 0.2604 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5171(3) 0.48449(6) 0.1775(2) 0.0388(5) Uani 1 1 d . . . . .
H27A H 0.4949 0.5148 0.1545 0.047 Uiso 1 1 calc R U . . .
H27B H 0.4593 0.4675 0.0914 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6875(2) 0.47570(7) 0.2364(2) 0.0402(5) Uani 1 1 d . . . . .
H28A H 0.7202 0.4710 0.1596 0.048 Uiso 1 1 calc R U . . .
H28B H 0.7480 0.4992 0.2972 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7038(2) 0.43613(7) 0.3216(2) 0.0370(4) Uani 1 1 d . . . . .
H29A H 0.6921 0.4108 0.2623 0.044 Uiso 1 1 calc R U . . .
H29B H 0.8057 0.4352 0.4035 0.044 Uiso 1 1 calc R U . . .
H1A H 0.605(2) 0.4118(6) 0.6775(18) 0.023(4) Uiso 1 1 d . . . . .
H1B H 0.720(2) 0.3725(6) 0.6327(19) 0.023(5) Uiso 1 1 d . . . . .
Li1 Li 0.5604(3) 0.39581(9) 0.4885(3) 0.0306(7) Uani 1 1 d . . . . .
B1 B 0.69324(19) 0.38388(5) 0.72599(17) 0.0158(3) Uani 1 1 d . . . . .
N1 N 0.46915(13) 0.32775(4) 0.65940(12) 0.0129(2) Uani 1 1 d . . . . .
O1 O 0.58351(13) 0.43778(4) 0.36930(12) 0.0261(3) 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
C1 N1 1.4863(18) . ?
C1 C6 1.5626(19) . ?
C1 B1 1.643(2) . ?
C1 H1 1.0000 . ?
C2 N1 1.4843(17) . ?
C2 C4 1.526(2) . ?
C2 C3 1.538(2) . ?
C2 C5 1.544(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.560(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.528(2) . ?
C6 C7 1.534(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.422(2) . ?
C9 C10 1.424(2) . ?
C9 N1 1.4258(17) . ?
C9 Li1 2.458(3) . ?
C10 C14 1.398(2) . ?
C10 C11 1.521(2) . ?
C10 Li1 2.467(3) . ?
C11 C12 1.535(2) . ?
C11 C13 1.536(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.385(2) . ?
C14 Li1 2.741(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.521(2) . ?
C17 Li1 2.758(3) . ?
C18 C19 1.532(2) . ?
C18 C20 1.539(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.547(2) . ?
C21 B1 1.635(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C25 1.526(2) . ?
C22 C23 1.530(2) . ?
C22 C24 1.534(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 O1 1.441(2) . ?
C26 C27 1.503(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.506(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O1 1.444(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Li1 O1 1.898(3) . ?
Li1 B1 2.284(3) . ?
Li1 H1A 1.898(18) . ?
Li1 H1B 1.789(18) . ?
B1 H1A 1.178(18) . ?
B1 H1B 1.165(18) . ?

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 C1 C6 100.47(11) . . ?
N1 C1 B1 115.73(11) . . ?
C6 C1 B1 119.14(11) . . ?
N1 C1 H1 106.9 . . ?
C6 C1 H1 106.9 . . ?
B1 C1 H1 106.9 . . ?
N1 C2 C4 112.63(11) . . ?
N1 C2 C3 114.40(12) . . ?
C4 C2 C3 107.74(12) . . ?
N1 C2 C5 99.98(11) . . ?
C4 C2 C5 112.20(12) . . ?
C3 C2 C5 109.82(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 107.67(11) . . ?
C2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C8 C6 C7 109.33(12) . . ?
C8 C6 C5 110.76(12) . . ?
C7 C6 C5 108.76(13) . . ?
C8 C6 C1 111.93(12) . . ?
C7 C6 C1 111.72(12) . . ?
C5 C6 C1 104.23(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 118.54(12) . . ?
C17 C9 N1 123.30(12) . . ?
C10 C9 N1 117.97(12) . . ?
C17 C9 Li1 86.24(12) . . ?
C10 C9 Li1 73.53(11) . . ?
N1 C9 Li1 105.42(11) . . ?
C14 C10 C9 119.67(14) . . ?
C14 C10 C11 117.37(13) . . ?
C9 C10 C11 122.96(12) . . ?
C14 C10 Li1 85.60(11) . . ?
C9 C10 Li1 72.86(11) . . ?
C11 C10 Li1 111.74(12) . . ?
C10 C11 C12 110.37(12) . . ?
C10 C11 C13 112.21(13) . . ?
C12 C11 C13 109.86(13) . . ?
C10 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.37(14) . . ?
C15 C14 Li1 85.82(12) . . ?
C10 C14 Li1 63.83(10) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
Li1 C14 H14 121.7 . . ?
C16 C15 C14 119.26(14) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.80(14) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C9 119.29(13) . . ?
C16 C17 C18 117.39(13) . . ?
C9 C17 C18 123.28(12) . . ?
C16 C17 Li1 84.87(11) . . ?
C9 C17 Li1 62.79(10) . . ?
C18 C17 Li1 125.33(11) . . ?
C17 C18 C19 113.45(13) . . ?
C17 C18 C20 109.49(13) . . ?
C19 C18 C20 110.03(13) . . ?
C17 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 B1 119.27(12) . . ?
C22 C21 H21A 107.5 . . ?
B1 C21 H21A 107.5 . . ?
C22 C21 H21B 107.5 . . ?
B1 C21 H21B 107.5 . . ?
H21A C21 H21B 107.0 . . ?
C25 C22 C23 109.55(14) . . ?
C25 C22 C24 107.85(14) . . ?
C23 C22 C24 108.33(13) . . ?
C25 C22 C21 110.82(13) . . ?
C23 C22 C21 110.46(13) . . ?
C24 C22 C21 109.77(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 105.81(14) . . ?
O1 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
O1 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 C28 102.64(15) . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.2 . . ?
C29 C28 C27 102.47(15) . . ?
C29 C28 H28A 111.3 . . ?
C27 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
O1 C29 C28 106.01(15) . . ?
O1 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O1 Li1 B1 131.23(16) . . ?
O1 Li1 C9 148.94(16) . . ?
B1 Li1 C9 79.60(10) . . ?
O1 Li1 C10 122.13(14) . . ?
B1 Li1 C10 103.81(12) . . ?
C9 Li1 C10 33.61(6) . . ?
O1 Li1 C14 94.66(12) . . ?
B1 Li1 C14 133.53(13) . . ?
C9 Li1 C14 55.67(8) . . ?
C10 Li1 C14 30.58(6) . . ?
O1 Li1 C17 130.31(15) . . ?
B1 Li1 C17 87.73(10) . . ?
C9 Li1 C17 30.96(6) . . ?
C10 Li1 C17 55.50(8) . . ?
C14 Li1 C17 61.13(8) . . ?
O1 Li1 H1A 117.1(6) . . ?
B1 Li1 H1A 31.0(5) . . ?
C9 Li1 H1A 91.3(6) . . ?
C10 Li1 H1A 100.3(6) . . ?
C14 Li1 H1A 128.7(6) . . ?
C17 Li1 H1A 111.4(6) . . ?
O1 Li1 H1B 122.8(6) . . ?
B1 Li1 H1B 30.2(6) . . ?
C9 Li1 H1B 81.0(6) . . ?
C10 Li1 H1B 113.7(6) . . ?
C14 Li1 H1B 133.7(6) . . ?
C17 Li1 H1B 73.4(6) . . ?
H1A Li1 H1B 60.2(8) . . ?
C21 B1 C1 112.94(12) . . ?
C21 B1 Li1 137.47(13) . . ?
C1 B1 Li1 109.14(12) . . ?
C21 B1 H1A 111.2(9) . . ?
C1 B1 H1A 111.6(9) . . ?
Li1 B1 H1A 56.1(9) . . ?
C21 B1 H1B 109.1(9) . . ?
C1 B1 H1B 107.2(9) . . ?
Li1 B1 H1B 50.7(9) . . ?
H1A B1 H1B 104.3(12) . . ?
C9 N1 C2 124.78(11) . . ?
C9 N1 C1 121.59(11) . . ?
C2 N1 C1 108.71(10) . . ?
C26 O1 C29 109.41(13) . . ?
C26 O1 Li1 127.63(14) . . ?
C29 O1 Li1 122.41(15) . . ?

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 C2 C5 C6 -22.07(14) . . . . ?
C4 C2 C5 C6 -141.65(13) . . . . ?
C3 C2 C5 C6 98.55(14) . . . . ?
C2 C5 C6 C8 -123.42(13) . . . . ?
C2 C5 C6 C7 116.42(13) . . . . ?
C2 C5 C6 C1 -2.88(15) . . . . ?
N1 C1 C6 C8 146.40(12) . . . . ?
B1 C1 C6 C8 -86.13(16) . . . . ?
N1 C1 C6 C7 -90.62(13) . . . . ?
B1 C1 C6 C7 36.85(17) . . . . ?
N1 C1 C6 C5 26.64(13) . . . . ?
B1 C1 C6 C5 154.12(12) . . . . ?
C17 C9 C10 C14 -1.7(2) . . . . ?
N1 C9 C10 C14 173.47(13) . . . . ?
Li1 C9 C10 C14 74.45(15) . . . . ?
C17 C9 C10 C11 178.62(13) . . . . ?
N1 C9 C10 C11 -6.2(2) . . . . ?
Li1 C9 C10 C11 -105.19(15) . . . . ?
C17 C9 C10 Li1 -76.20(14) . . . . ?
N1 C9 C10 Li1 99.03(14) . . . . ?
C14 C10 C11 C12 59.93(17) . . . . ?
C9 C10 C11 C12 -120.43(15) . . . . ?
Li1 C10 C11 C12 156.44(12) . . . . ?
C14 C10 C11 C13 -62.97(17) . . . . ?
C9 C10 C11 C13 116.67(15) . . . . ?
Li1 C10 C11 C13 33.54(16) . . . . ?
C9 C10 C14 C15 -0.7(2) . . . . ?
C11 C10 C14 C15 178.98(14) . . . . ?
Li1 C10 C14 C15 66.75(17) . . . . ?
C9 C10 C14 Li1 -67.42(14) . . . . ?
C11 C10 C14 Li1 112.24(15) . . . . ?
C10 C14 C15 C16 2.1(2) . . . . ?
Li1 C14 C15 C16 57.84(16) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C9 -1.4(2) . . . . ?
C15 C16 C17 C18 176.40(14) . . . . ?
C15 C16 C17 Li1 -56.19(16) . . . . ?
C10 C9 C17 C16 2.8(2) . . . . ?
N1 C9 C17 C16 -172.20(13) . . . . ?
Li1 C9 C17 C16 -66.19(15) . . . . ?
C10 C9 C17 C18 -174.92(13) . . . . ?
N1 C9 C17 C18 10.1(2) . . . . ?
Li1 C9 C17 C18 116.13(15) . . . . ?
C10 C9 C17 Li1 68.95(13) . . . . ?
N1 C9 C17 Li1 -106.00(15) . . . . ?
C16 C17 C18 C19 57.46(18) . . . . ?
C9 C17 C18 C19 -124.83(15) . . . . ?
Li1 C17 C18 C19 -46.66(18) . . . . ?
C16 C17 C18 C20 -65.88(18) . . . . ?
C9 C17 C18 C20 111.84(16) . . . . ?
Li1 C17 C18 C20 -170.00(13) . . . . ?
B1 C21 C22 C25 -65.91(18) . . . . ?
B1 C21 C22 C23 55.68(18) . . . . ?
B1 C21 C22 C24 175.08(14) . . . . ?
O1 C26 C27 C28 -31.02(19) . . . . ?
C26 C27 C28 C29 36.59(19) . . . . ?
C27 C28 C29 O1 -29.5(2) . . . . ?
C22 C21 B1 C1 161.99(13) . . . . ?
C22 C21 B1 Li1 -9.1(3) . . . . ?
N1 C1 B1 C21 179.04(12) . . . . ?
C6 C1 B1 C21 59.07(17) . . . . ?
N1 C1 B1 Li1 -7.28(17) . . . . ?
C6 C1 B1 Li1 -127.25(14) . . . . ?
C17 C9 N1 C2 -89.99(18) . . . . ?
C10 C9 N1 C2 95.03(16) . . . . ?
Li1 C9 N1 C2 174.28(13) . . . . ?
C17 C9 N1 C1 62.36(18) . . . . ?
C10 C9 N1 C1 -112.62(15) . . . . ?
Li1 C9 N1 C1 -33.37(16) . . . . ?
C4 C2 N1 C9 -43.56(18) . . . . ?
C3 C2 N1 C9 79.91(17) . . . . ?
C5 C2 N1 C9 -162.84(13) . . . . ?
C4 C2 N1 C1 161.10(12) . . . . ?
C3 C2 N1 C1 -75.42(14) . . . . ?
C5 C2 N1 C1 41.83(14) . . . . ?
C6 C1 N1 C9 159.67(12) . . . . ?
B1 C1 N1 C9 29.97(18) . . . . ?
C6 C1 N1 C2 -44.06(13) . . . . ?
B1 C1 N1 C2 -173.76(11) . . . . ?
C27 C26 O1 C29 13.0(2) . . . . ?
C27 C26 O1 Li1 -158.57(17) . . . . ?
C28 C29 O1 C26 10.6(2) . . . . ?
C28 C29 O1 Li1 -177.29(15) . . . . ?
B1 Li1 O1 C26 -112.8(2) . . . . ?
C9 Li1 O1 C26 75.3(4) . . . . ?
C10 Li1 O1 C26 45.0(3) . . . . ?
C14 Li1 O1 C26 59.31(19) . . . . ?
C17 Li1 O1 C26 114.8(2) . . . . ?
B1 Li1 O1 C29 76.7(3) . . . . ?
C9 Li1 O1 C29 -95.3(3) . . . . ?
C10 Li1 O1 C29 -125.61(18) . . . . ?
C14 Li1 O1 C29 -111.27(15) . . . . ?
C17 Li1 O1 C29 -55.7(2) . . . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.080


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_3runs_a
_database_code_depnum_ccdc_archive 'CCDC 1563216'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-04 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         'C25 H39 B N2'
_chemical_formula_sum            'C25 H39 B N2'
_chemical_formula_weight         378.39

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      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                   15.5756(10)
_cell_length_b                   16.3913(10)
_cell_length_c                   18.0729(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4614.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7695
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.09
_exptl_crystal_description       blcok
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.677
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   
;The crystal was immersed in a film of perfluoropolyether oil, 
mounted on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'rotating-anode X-ray tube or sealed X-ray tube'
_diffrn_measurement_device_type  'Photon Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32408
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         27.133
_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             5097
_reflns_number_gt                3433
_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. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014) '
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0517P)²+1.8984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0111(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5097
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.30383(8) 0.62585(7) 0.33680(7) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.47077(8) 0.45448(8) 0.39339(7) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.34705(10) 0.54565(9) 0.33699(8) 0.0185(3) Uani 1 1 d . . . . .
H1 H 0.3070 0.5054 0.3603 0.022 Uiso 1 1 calc R U . . .
C2 C 0.24067(10) 0.63318(9) 0.27521(8) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.14640(11) 0.62848(11) 0.29866(10) 0.0290(4) Uani 1 1 d . . . . .
H3A H 0.1096 0.6321 0.2548 0.044 Uiso 1 1 calc R U . . .
H3B H 0.1333 0.6738 0.3322 0.044 Uiso 1 1 calc R U . . .
H3C H 0.1359 0.5766 0.3240 0.044 Uiso 1 1 calc R U . . .
C4 C 0.25212(12) 0.71377(10) 0.23362(9) 0.0281(4) Uani 1 1 d . . . . .
H4A H 0.2093 0.7175 0.1940 0.042 Uiso 1 1 calc R U . . .
H4B H 0.3099 0.7160 0.2122 0.042 Uiso 1 1 calc R U . . .
H4C H 0.2445 0.7594 0.2680 0.042 Uiso 1 1 calc R U . . .
C5 C 0.26344(11) 0.55864(10) 0.22721(9) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.2191 0.5158 0.2328 0.030 Uiso 1 1 calc R U . . .
H5B H 0.2663 0.5745 0.1744 0.030 Uiso 1 1 calc R U . . .
C6 C 0.35116(10) 0.52650(9) 0.25317(9) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.35898(11) 0.43479(10) 0.23808(10) 0.0292(4) Uani 1 1 d . . . . .
H7A H 0.3538 0.4247 0.1848 0.044 Uiso 1 1 calc R U . . .
H7B H 0.3132 0.4057 0.2643 0.044 Uiso 1 1 calc R U . . .
H7C H 0.4149 0.4153 0.2555 0.044 Uiso 1 1 calc R U . . .
C8 C 0.42458(12) 0.57024(11) 0.21375(10) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.4163 0.5665 0.1601 0.046 Uiso 1 1 calc R U . . .
H8B H 0.4792 0.5446 0.2272 0.046 Uiso 1 1 calc R U . . .
H8C H 0.4254 0.6277 0.2286 0.046 Uiso 1 1 calc R U . . .
C9 C 0.29186(10) 0.67410(9) 0.40216(8) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.23803(10) 0.64977(9) 0.46105(8) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.19859(10) 0.56500(9) 0.46678(9) 0.0211(3) Uani 1 1 d . . . . .
H11 H 0.2077 0.5366 0.4185 0.025 Uiso 1 1 calc R U . . .
C12 C 0.10227(11) 0.56533(11) 0.48306(10) 0.0302(4) Uani 1 1 d . . . . .
H12A H 0.0802 0.5094 0.4811 0.045 Uiso 1 1 calc R U . . .
H12B H 0.0726 0.5988 0.4461 0.045 Uiso 1 1 calc R U . . .
H12C H 0.0922 0.5880 0.5325 0.045 Uiso 1 1 calc R U . . .
C13 C 0.24596(12) 0.51668(10) 0.52677(9) 0.0270(4) Uani 1 1 d . . . . .
H13A H 0.2238 0.4607 0.5282 0.041 Uiso 1 1 calc R U . . .
H13B H 0.2369 0.5428 0.5749 0.041 Uiso 1 1 calc R U . . .
H13C H 0.3075 0.5156 0.5155 0.041 Uiso 1 1 calc R U . . .
C14 C 0.22424(11) 0.70300(9) 0.52021(9) 0.0227(4) Uani 1 1 d . . . . .
H14 H 0.1880 0.6864 0.5597 0.027 Uiso 1 1 calc R U . . .
C15 C 0.26195(11) 0.77901(10) 0.52259(9) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.2499 0.8154 0.5622 0.030 Uiso 1 1 calc R U . . .
C16 C 0.31743(11) 0.80149(9) 0.46678(9) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.3449 0.8532 0.4691 0.029 Uiso 1 1 calc R U . . .
C17 C 0.33430(10) 0.75014(9) 0.40681(8) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.40302(10) 0.77669(10) 0.35226(9) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.4009 0.7389 0.3089 0.028 Uiso 1 1 calc R U . . .
C19 C 0.38974(12) 0.86398(10) 0.32360(10) 0.0317(4) Uani 1 1 d . . . . .
H19A H 0.4332 0.8764 0.2861 0.048 Uiso 1 1 calc R U . . .
H19B H 0.3951 0.9025 0.3648 0.048 Uiso 1 1 calc R U . . .
H19C H 0.3324 0.8687 0.3017 0.048 Uiso 1 1 calc R U . . .
C20 C 0.49204(11) 0.76957(11) 0.38747(10) 0.0294(4) Uani 1 1 d . . . . .
H20A H 0.5359 0.7849 0.3511 0.044 Uiso 1 1 calc R U . . .
H20B H 0.5016 0.7132 0.4035 0.044 Uiso 1 1 calc R U . . .
H20C H 0.4956 0.8061 0.4303 0.044 Uiso 1 1 calc R U . . .
C21 C 0.42154(11) 0.39474(10) 0.42180(9) 0.0259(4) Uani 1 1 d . . . . .
H21 H 0.3652 0.4076 0.4381 0.031 Uiso 1 1 calc R U . . .
C22 C 0.45016(12) 0.31552(10) 0.42797(10) 0.0317(4) Uani 1 1 d . . . . .
H22 H 0.4137 0.2743 0.4474 0.038 Uiso 1 1 calc R U . . .
C23 C 0.53238(12) 0.29679(11) 0.40564(10) 0.0336(4) Uani 1 1 d . . . . .
H23 H 0.5533 0.2425 0.4093 0.040 Uiso 1 1 calc R U . . .
C24 C 0.58360(12) 0.35786(11) 0.37806(10) 0.0312(4) Uani 1 1 d . . . . .
H24 H 0.6408 0.3465 0.3631 0.037 Uiso 1 1 calc R U . . .
C25 C 0.55109(11) 0.43579(10) 0.37223(9) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.5866 0.4776 0.3526 0.030 Uiso 1 1 calc R U . . .
B1 B 0.43503(12) 0.54655(11) 0.38565(11) 0.0226(4) Uani 1 1 d . . . . .
H1A H 0.4223(11) 0.5680(10) 0.4428(10) 0.024(4) Uiso 1 1 d . . . . .
H1B H 0.4895(11) 0.5816(10) 0.3584(9) 0.021(4) Uiso 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
N1 C9 1.4338(19) . ?
N1 C1 1.4770(18) . ?
N1 C2 1.4903(19) . ?
N2 C25 1.344(2) . ?
N2 C21 1.345(2) . ?
N2 B1 1.615(2) . ?
C1 C6 1.548(2) . ?
C1 B1 1.628(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.530(2) . ?
C2 C4 1.530(2) . ?
C2 C5 1.540(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.538(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.526(2) . ?
C6 C7 1.533(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.412(2) . ?
C9 C17 1.413(2) . ?
C10 C14 1.397(2) . ?
C10 C11 1.523(2) . ?
C11 C12 1.529(2) . ?
C11 C13 1.532(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.519(2) . ?
C18 C20 1.530(2) . ?
C18 C19 1.536(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.378(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
B1 H1A 1.108(17) . ?
B1 H1B 1.136(17) . ?

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
C9 N1 C1 123.25(12) . . ?
C9 N1 C2 119.02(12) . . ?
C1 N1 C2 111.98(11) . . ?
C25 N2 C21 118.26(14) . . ?
C25 N2 B1 120.63(13) . . ?
C21 N2 B1 121.11(13) . . ?
N1 C1 C6 101.37(11) . . ?
N1 C1 B1 112.14(12) . . ?
C6 C1 B1 119.70(13) . . ?
N1 C1 H1 107.7 . . ?
C6 C1 H1 107.7 . . ?
B1 C1 H1 107.7 . . ?
N1 C2 C3 114.99(13) . . ?
N1 C2 C4 111.06(12) . . ?
C3 C2 C4 106.94(14) . . ?
N1 C2 C5 101.82(12) . . ?
C3 C2 C5 109.70(13) . . ?
C4 C2 C5 112.42(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 107.73(13) . . ?
C6 C5 H5A 110.2 . . ?
C2 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C2 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C8 C6 C7 108.55(14) . . ?
C8 C6 C5 111.25(14) . . ?
C7 C6 C5 110.63(13) . . ?
C8 C6 C1 113.10(13) . . ?
C7 C6 C1 112.10(13) . . ?
C5 C6 C1 101.09(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C17 118.81(13) . . ?
C10 C9 N1 122.84(13) . . ?
C17 C9 N1 118.34(13) . . ?
C14 C10 C9 119.45(14) . . ?
C14 C10 C11 117.13(14) . . ?
C9 C10 C11 123.26(13) . . ?
C10 C11 C12 113.93(13) . . ?
C10 C11 C13 109.00(13) . . ?
C12 C11 C13 109.77(14) . . ?
C10 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.55(15) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C14 C15 C16 119.08(15) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 121.63(15) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C9 119.31(14) . . ?
C16 C17 C18 117.60(14) . . ?
C9 C17 C18 122.93(13) . . ?
C17 C18 C20 110.29(13) . . ?
C17 C18 C19 113.02(14) . . ?
C20 C18 C19 109.47(14) . . ?
C17 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 122.17(16) . . ?
N2 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.16(17) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 118.94(16) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.33(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N2 C25 C24 122.12(16) . . ?
N2 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N2 B1 C1 109.18(13) . . ?
N2 B1 H1A 106.1(8) . . ?
C1 B1 H1A 110.8(9) . . ?
N2 B1 H1B 104.7(8) . . ?
C1 B1 H1B 113.5(8) . . ?
H1A B1 H1B 112.1(12) . . ?

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
C9 N1 C1 C6 -173.91(13) . . . . ?
C2 N1 C1 C6 33.19(15) . . . . ?
C9 N1 C1 B1 -45.05(19) . . . . ?
C2 N1 C1 B1 162.05(13) . . . . ?
C9 N1 C2 C3 -48.02(18) . . . . ?
C1 N1 C2 C3 106.16(15) . . . . ?
C9 N1 C2 C4 73.58(17) . . . . ?
C1 N1 C2 C4 -132.24(14) . . . . ?
C9 N1 C2 C5 -166.55(13) . . . . ?
C1 N1 C2 C5 -12.37(16) . . . . ?
N1 C2 C5 C6 -14.05(16) . . . . ?
C3 C2 C5 C6 -136.29(14) . . . . ?
C4 C2 C5 C6 104.86(15) . . . . ?
C2 C5 C6 C8 -86.93(16) . . . . ?
C2 C5 C6 C7 152.33(14) . . . . ?
C2 C5 C6 C1 33.42(15) . . . . ?
N1 C1 C6 C8 80.10(15) . . . . ?
B1 C1 C6 C8 -43.76(19) . . . . ?
N1 C1 C6 C7 -156.76(13) . . . . ?
B1 C1 C6 C7 79.38(17) . . . . ?
N1 C1 C6 C5 -38.91(14) . . . . ?
B1 C1 C6 C5 -162.78(13) . . . . ?
C1 N1 C9 C10 -66.5(2) . . . . ?
C2 N1 C9 C10 84.59(17) . . . . ?
C1 N1 C9 C17 115.02(16) . . . . ?
C2 N1 C9 C17 -93.87(17) . . . . ?
C17 C9 C10 C14 3.6(2) . . . . ?
N1 C9 C10 C14 -174.88(14) . . . . ?
C17 C9 C10 C11 -171.71(14) . . . . ?
N1 C9 C10 C11 9.8(2) . . . . ?
C14 C10 C11 C12 53.4(2) . . . . ?
C9 C10 C11 C12 -131.26(16) . . . . ?
C14 C10 C11 C13 -69.62(18) . . . . ?
C9 C10 C11 C13 105.77(17) . . . . ?
C9 C10 C14 C15 0.0(2) . . . . ?
C11 C10 C14 C15 175.59(15) . . . . ?
C10 C14 C15 C16 -2.8(2) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 C9 1.6(2) . . . . ?
C15 C16 C17 C18 -173.98(15) . . . . ?
C10 C9 C17 C16 -4.4(2) . . . . ?
N1 C9 C17 C16 174.14(14) . . . . ?
C10 C9 C17 C18 171.01(14) . . . . ?
N1 C9 C17 C18 -10.5(2) . . . . ?
C16 C17 C18 C20 71.27(18) . . . . ?
C9 C17 C18 C20 -104.18(17) . . . . ?
C16 C17 C18 C19 -51.6(2) . . . . ?
C9 C17 C18 C19 132.92(16) . . . . ?
C25 N2 C21 C22 -1.6(2) . . . . ?
B1 N2 C21 C22 179.04(15) . . . . ?
N2 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C21 N2 C25 C24 0.7(2) . . . . ?
B1 N2 C25 C24 -179.98(15) . . . . ?
C23 C24 C25 N2 0.7(3) . . . . ?
C25 N2 B1 C1 124.50(15) . . . . ?
C21 N2 B1 C1 -56.20(19) . . . . ?
N1 C1 B1 N2 171.60(12) . . . . ?
C6 C1 B1 N2 -69.90(17) . . . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
