# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_fini_a
_database_code_depnum_ccdc_archive 'CCDC 1893541'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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 H31 B Cl2 N'
_chemical_formula_sum            'C20 H31 B Cl2 N'
_chemical_formula_weight         367.17

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'
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'
Cl Cl 0.1484 0.1585 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8935(9)
_cell_length_b                   9.2955(7)
_cell_length_c                   20.3854(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.385(3)
_cell_angle_gamma                90
_cell_volume                     2042.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    4272
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.320
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6137
_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            19136
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4507
_reflns_number_gt                3647
_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)+(0.0489P)²+0.8458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Cl1 Cl 0.38561(5) 0.54238(5) 0.64111(2) 0.02196(13) Uani 1 1 d . . . . .
C1 C 0.48045(15) 0.29043(19) 0.71697(8) 0.0133(3) Uani 1 1 d . . . . .
N1 N 0.43696(13) 0.19262(15) 0.66917(7) 0.0124(3) Uani 1 1 d . . . . .
B1 B 0.46898(19) 0.4505(2) 0.71024(9) 0.0162(4) Uani 1 1 d . . . . .
Cl2 Cl 0.53527(5) 0.57160(5) 0.77397(2) 0.02664(14) Uani 1 1 d . . . . .
C2 C 0.43788(17) 0.04036(19) 0.69475(8) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.4722(2) -0.0669(2) 0.64426(10) 0.0262(4) Uani 1 1 d . . . . .
H4A H 0.4105 -0.0629 0.6042 0.039 Uiso 1 1 calc R U . . .
H4B H 0.4741 -0.1641 0.6630 0.039 Uiso 1 1 calc R U . . .
H4C H 0.5542 -0.0429 0.6329 0.039 Uiso 1 1 calc R U . . .
C3 C 0.31204(19) -0.0009(2) 0.71440(10) 0.0266(4) Uani 1 1 d . . . . .
H3A H 0.2515 -0.0143 0.6743 0.040 Uiso 1 1 calc R U . . .
H3B H 0.2837 0.0758 0.7416 0.040 Uiso 1 1 calc R U . . .
H3C H 0.3205 -0.0907 0.7399 0.040 Uiso 1 1 calc R U . . .
C5 C 0.53649(18) 0.0524(2) 0.75583(9) 0.0206(4) Uani 1 1 d . . . . .
H5A H 0.6186 0.0246 0.7446 0.025 Uiso 1 1 calc R U . . .
H5B H 0.5161 -0.0125 0.7912 0.025 Uiso 1 1 calc R U . . .
C6 C 0.53939(17) 0.2099(2) 0.77978(8) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.67498(18) 0.2542(2) 0.80162(10) 0.0254(4) Uani 1 1 d . . . . .
H8A H 0.7195 0.2534 0.7632 0.038 Uiso 1 1 calc R U . . .
H8B H 0.7143 0.1863 0.8350 0.038 Uiso 1 1 calc R U . . .
H8C H 0.6777 0.3512 0.8206 0.038 Uiso 1 1 calc R U . . .
C7 C 0.46669(19) 0.2324(2) 0.83789(9) 0.0242(4) Uani 1 1 d . . . . .
H7A H 0.4680 0.3346 0.8498 0.036 Uiso 1 1 calc R U . . .
H7B H 0.5049 0.1759 0.8761 0.036 Uiso 1 1 calc R U . . .
H7C H 0.3806 0.2012 0.8250 0.036 Uiso 1 1 calc R U . . .
C9 C 0.42078(16) 0.22681(18) 0.59896(8) 0.0125(3) Uani 1 1 d . . . . .
C10 C 0.52797(16) 0.24442(18) 0.56926(8) 0.0136(3) Uani 1 1 d . . . . .
C11 C 0.65868(16) 0.21935(19) 0.60541(8) 0.0159(4) Uani 1 1 d . . . . .
H11 H 0.6516 0.1727 0.6489 0.019 Uiso 1 1 calc R U . . .
C12 C 0.72914(18) 0.3604(2) 0.61947(10) 0.0232(4) Uani 1 1 d . . . . .
H12A H 0.7376 0.4081 0.5775 0.035 Uiso 1 1 calc R U . . .
H12B H 0.8117 0.3406 0.6439 0.035 Uiso 1 1 calc R U . . .
H12C H 0.6834 0.4232 0.6460 0.035 Uiso 1 1 calc R U . . .
C13 C 0.73154(18) 0.1171(2) 0.56598(9) 0.0223(4) Uani 1 1 d . . . . .
H13A H 0.6825 0.0300 0.5543 0.033 Uiso 1 1 calc R U . . .
H13B H 0.8102 0.0911 0.5931 0.033 Uiso 1 1 calc R U . . .
H13C H 0.7483 0.1652 0.5254 0.033 Uiso 1 1 calc R U . . .
C14 C 0.51444(16) 0.28625(19) 0.50306(8) 0.0166(4) Uani 1 1 d . . . . .
H14 H 0.5864 0.3019 0.4827 0.020 Uiso 1 1 calc R U . . .
C15 C 0.39895(17) 0.3054(2) 0.46647(8) 0.0186(4) Uani 1 1 d . . . . .
H15 H 0.3914 0.3341 0.4213 0.022 Uiso 1 1 calc R U . . .
C16 C 0.29415(17) 0.28264(19) 0.49599(8) 0.0169(4) Uani 1 1 d . . . . .
H16 H 0.2146 0.2933 0.4703 0.020 Uiso 1 1 calc R U . . .
C17 C 0.30249(16) 0.24431(18) 0.56263(8) 0.0148(4) Uani 1 1 d . . . . .
C18 C 0.18282(16) 0.2256(2) 0.59173(9) 0.0190(4) Uani 1 1 d . . . . .
H18 H 0.2048 0.2093 0.6405 0.023 Uiso 1 1 calc R U . . .
C19 C 0.09880(19) 0.3585(2) 0.58130(11) 0.0298(5) Uani 1 1 d . . . . .
H19A H 0.0729 0.3737 0.5337 0.045 Uiso 1 1 calc R U . . .
H19B H 0.1444 0.4431 0.6004 0.045 Uiso 1 1 calc R U . . .
H19C H 0.0254 0.3436 0.6031 0.045 Uiso 1 1 calc R U . . .
C20 C 0.11191(18) 0.0929(2) 0.56145(9) 0.0257(4) Uani 1 1 d . . . . .
H20A H 0.0863 0.1084 0.5139 0.039 Uiso 1 1 calc R U . . .
H20B H 0.0383 0.0774 0.5831 0.039 Uiso 1 1 calc R U . . .
H20C H 0.1659 0.0082 0.5681 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.780(2) . ?
C1 N1 1.366(2) . ?
C1 B1 1.498(3) . ?
C1 C6 1.540(2) . ?
N1 C9 1.452(2) . ?
N1 C2 1.508(2) . ?
B1 Cl2 1.790(2) . ?
C2 C4 1.519(3) . ?
C2 C5 1.525(3) . ?
C2 C3 1.532(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.542(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(2) . ?
C6 C8 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C17 1.399(2) . ?
C9 C10 1.401(2) . ?
C10 C14 1.391(2) . ?
C10 C11 1.523(2) . ?
C11 C12 1.525(3) . ?
C11 C13 1.538(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 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.519(2) . ?
C18 C19 1.534(3) . ?
C18 C20 1.536(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 . ?

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 B1 125.46(15) . . ?
N1 C1 C6 109.20(15) . . ?
B1 C1 C6 125.31(15) . . ?
C1 N1 C9 122.50(14) . . ?
C1 N1 C2 113.20(13) . . ?
C9 N1 C2 122.70(13) . . ?
C1 B1 Cl1 125.14(14) . . ?
C1 B1 Cl2 122.61(14) . . ?
Cl1 B1 Cl2 112.21(11) . . ?
N1 C2 C4 111.82(14) . . ?
N1 C2 C5 100.47(14) . . ?
C4 C2 C5 112.82(16) . . ?
N1 C2 C3 111.38(15) . . ?
C4 C2 C3 109.33(16) . . ?
C5 C2 C3 110.83(15) . . ?
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 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 C5 C6 107.91(15) . . ?
C2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C7 C6 C8 108.84(15) . . ?
C7 C6 C1 112.12(15) . . ?
C8 C6 C1 112.19(15) . . ?
C7 C6 C5 112.66(16) . . ?
C8 C6 C5 108.70(15) . . ?
C1 C6 C5 102.20(14) . . ?
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 . . ?
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 . . ?
C17 C9 C10 121.27(15) . . ?
C17 C9 N1 121.16(14) . . ?
C10 C9 N1 117.56(15) . . ?
C14 C10 C9 118.34(16) . . ?
C14 C10 C11 118.13(15) . . ?
C9 C10 C11 123.53(15) . . ?
C10 C11 C12 111.64(15) . . ?
C10 C11 C13 111.04(14) . . ?
C12 C11 C13 110.20(15) . . ?
C10 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
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(16) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C14 C15 C16 119.44(16) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 121.51(16) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C9 118.01(16) . . ?
C16 C17 C18 118.16(16) . . ?
C9 C17 C18 123.83(15) . . ?
C17 C18 C19 112.49(16) . . ?
C17 C18 C20 110.17(14) . . ?
C19 C18 C20 109.64(16) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
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 . . ?

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
B1 C1 N1 C9 26.2(2) . . . . ?
C6 C1 N1 C9 -155.61(14) . . . . ?
B1 C1 N1 C2 -167.85(16) . . . . ?
C6 C1 N1 C2 10.29(18) . . . . ?
N1 C1 B1 Cl1 5.3(3) . . . . ?
C6 C1 B1 Cl1 -172.51(13) . . . . ?
N1 C1 B1 Cl2 -176.90(13) . . . . ?
C6 C1 B1 Cl2 5.3(2) . . . . ?
C1 N1 C2 C4 -142.84(16) . . . . ?
C9 N1 C2 C4 23.0(2) . . . . ?
C1 N1 C2 C5 -22.92(18) . . . . ?
C9 N1 C2 C5 142.94(15) . . . . ?
C1 N1 C2 C3 94.51(17) . . . . ?
C9 N1 C2 C3 -99.63(18) . . . . ?
N1 C2 C5 C6 26.31(17) . . . . ?
C4 C2 C5 C6 145.51(15) . . . . ?
C3 C2 C5 C6 -91.52(18) . . . . ?
N1 C1 C6 C7 -113.86(16) . . . . ?
B1 C1 C6 C7 64.3(2) . . . . ?
N1 C1 C6 C8 123.29(16) . . . . ?
B1 C1 C6 C8 -58.6(2) . . . . ?
N1 C1 C6 C5 7.03(18) . . . . ?
B1 C1 C6 C5 -174.82(16) . . . . ?
C2 C5 C6 C7 99.22(17) . . . . ?
C2 C5 C6 C8 -140.06(15) . . . . ?
C2 C5 C6 C1 -21.30(18) . . . . ?
C1 N1 C9 C17 -107.68(19) . . . . ?
C2 N1 C9 C17 87.8(2) . . . . ?
C1 N1 C9 C10 71.1(2) . . . . ?
C2 N1 C9 C10 -93.47(19) . . . . ?
C17 C9 C10 C14 2.8(2) . . . . ?
N1 C9 C10 C14 -175.95(15) . . . . ?
C17 C9 C10 C11 -176.79(16) . . . . ?
N1 C9 C10 C11 4.4(2) . . . . ?
C14 C10 C11 C12 72.0(2) . . . . ?
C9 C10 C11 C12 -108.34(19) . . . . ?
C14 C10 C11 C13 -51.4(2) . . . . ?
C9 C10 C11 C13 128.24(17) . . . . ?
C9 C10 C14 C15 -2.2(3) . . . . ?
C11 C10 C14 C15 177.44(16) . . . . ?
C10 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 C9 -1.1(3) . . . . ?
C15 C16 C17 C18 178.21(16) . . . . ?
C10 C9 C17 C16 -1.2(3) . . . . ?
N1 C9 C17 C16 177.52(15) . . . . ?
C10 C9 C17 C18 179.51(16) . . . . ?
N1 C9 C17 C18 -1.8(3) . . . . ?
C16 C17 C18 C19 -54.4(2) . . . . ?
C9 C17 C18 C19 124.89(19) . . . . ?
C16 C17 C18 C20 68.3(2) . . . . ?
C9 C17 C18 C20 -112.45(19) . . . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1893546'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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 B N2, 0.5(C7 H8)'
_chemical_formula_sum            'C43.50 H67 B N2'
_chemical_formula_weight         628.80

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

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

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

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

_cell_length_a                   9.1887(11)
_cell_length_b                   11.6671(16)
_cell_length_c                   18.914(3)
_cell_angle_alpha                78.726(5)
_cell_angle_beta                 77.377(4)
_cell_angle_gamma                88.791(4)
_cell_volume                     1940.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7853
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.26


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.288
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.2270
2.00 -2.00 1.00 0.1350
-1.00 2.00 -1.00 0.1820
0.00 2.00 -1.00 0.1440
0.00 -2.00 1.00 0.1350
-1.00 -2.00 1.00 0.1900
-2.00 1.00 -1.00 0.2540
1.00 -1.00 1.00 0.1390
0.00 -1.00 1.00 0.1140
0.00 1.00 -1.00 0.1310
2.00 -1.00 2.00 0.1450
-2.00 1.00 -2.00 0.2460
-2.00 -1.00 1.00 0.2480
1.00 1.00 -1.00 0.1250
0.00 1.00 -2.00 0.1370
2.00 0.00 1.00 0.1420
-2.00 0.00 -1.00 0.2640
0.00 0.00 -1.00 0.1720
0.00 0.00 1.00 0.0820

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            33041
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         26.472
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7920
_reflns_number_gt                5782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms XXX 
and XXX of the residue YYY were restrained to the same value with similarity 
restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+0.8215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7920
_refine_ls_number_parameters     512
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7308(2) 0.36235(17) 0.23027(11) 0.0241(4) Uani 1 1 d . U . . .
H1 H 0.700(2) 0.3784(16) 0.2872(10) 0.030(5) Uiso 1 1 d . . . . .
N1 N 0.76679(15) 0.15443(11) 0.28890(8) 0.0235(3) Uani 1 1 d . U . . .
C1 C 0.78991(18) 0.24154(14) 0.22619(9) 0.0238(3) Uani 1 1 d . U . . .
C3 C 0.7350(2) -0.05120(15) 0.27310(11) 0.0297(4) Uani 1 1 d . U . . .
H3A H 0.7899 -0.1218 0.2641 0.045 Uiso 1 1 calc R U . . .
H3B H 0.6876 -0.0210 0.2317 0.045 Uiso 1 1 calc R U . . .
H3C H 0.6583 -0.0703 0.3189 0.045 Uiso 1 1 calc R U . . .
N2 N 0.68612(15) 0.57699(12) 0.19722(8) 0.0232(3) Uani 1 1 d . U . . .
C2 C 0.84340(19) 0.04175(14) 0.28033(10) 0.0252(4) Uani 1 1 d . U . . .
C4 C 0.9160(2) -0.00865(15) 0.34455(10) 0.0294(4) Uani 1 1 d . U . . .
H4A H 0.9657 -0.0813 0.3357 0.044 Uiso 1 1 calc R U . . .
H4B H 0.8393 -0.0250 0.3905 0.044 Uiso 1 1 calc R U . . .
H4C H 0.9895 0.0479 0.3487 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9609(2) 0.08284(15) 0.20933(10) 0.0287(4) Uani 1 1 d . U . . .
H5A H 0.9784 0.0207 0.1797 0.034 Uiso 1 1 calc R U . . .
H5AB H 1.0563 0.1016 0.2212 0.034 Uiso 1 1 calc R U . . .
C6 C 0.90110(19) 0.19297(15) 0.16567(10) 0.0271(4) Uani 1 1 d . U . . .
C7 C 1.0310(2) 0.27956(16) 0.12737(10) 0.0326(4) Uani 1 1 d . U . . .
H7A H 1.0961 0.2479 0.0877 0.049 Uiso 1 1 calc R U . . .
H7B H 1.0881 0.2919 0.1635 0.049 Uiso 1 1 calc R U . . .
H7C H 0.9916 0.3542 0.1065 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8263(2) 0.15912(16) 0.10727(10) 0.0332(4) Uani 1 1 d . U . . .
H8A H 0.8970 0.1169 0.0754 0.050 Uiso 1 1 calc R U . . .
H8B H 0.7956 0.2300 0.0773 0.050 Uiso 1 1 calc R U . . .
H8C H 0.7385 0.1089 0.1319 0.050 Uiso 1 1 calc R U . . .
C9 C 0.65877(18) 0.15997(14) 0.35616(9) 0.0237(3) Uani 1 1 d . U . . .
C10 C 0.70752(19) 0.18704(13) 0.41702(9) 0.0246(4) Uani 1 1 d . U . . .
C11 C 0.8644(2) 0.23287(15) 0.41196(10) 0.0275(4) Uani 1 1 d . U . . .
H11 H 0.9272 0.2251 0.3629 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8606(2) 0.36295(15) 0.41654(10) 0.0308(4) Uani 1 1 d . U . . .
H12A H 0.9625 0.3926 0.4104 0.046 Uiso 1 1 calc R U . . .
H12B H 0.8012 0.3723 0.4648 0.046 Uiso 1 1 calc R U . . .
H12C H 0.8156 0.4069 0.3773 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9381(2) 0.16518(17) 0.47227(11) 0.0367(4) Uani 1 1 d . U . . .
H13A H 1.0420 0.1921 0.4632 0.055 Uiso 1 1 calc R U . . .
H13B H 0.9352 0.0815 0.4716 0.055 Uiso 1 1 calc R U . . .
H13C H 0.8843 0.1786 0.5206 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4569(2) 0.14653(15) 0.49103(10) 0.0313(4) Uani 1 1 d . U . . .
H15 H 0.3891 0.1384 0.5376 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6041(2) 0.17793(15) 0.48407(10) 0.0295(4) Uani 1 1 d . U . . .
H14 H 0.6357 0.1937 0.5259 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4084(2) 0.12704(14) 0.43033(10) 0.0298(4) Uani 1 1 d . U . . .
H16 H 0.3062 0.1079 0.4353 0.036 Uiso 1 1 calc R U . . .
C18 C 0.44215(19) 0.12221(15) 0.29584(10) 0.0290(4) Uani 1 1 d . U . . .
H18 H 0.5266 0.1249 0.2520 0.035 Uiso 1 1 calc R U . . .
C17 C 0.50681(19) 0.13484(14) 0.36141(10) 0.0260(4) Uani 1 1 d . U . . .
C19 C 0.3401(2) 0.22532(17) 0.27842(11) 0.0357(4) Uani 1 1 d . U . . .
H19A H 0.3059 0.2206 0.2334 0.054 Uiso 1 1 calc R U . . .
H19B H 0.3956 0.2991 0.2710 0.054 Uiso 1 1 calc R U . . .
H19C H 0.2537 0.2219 0.3197 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3544(2) 0.00643(17) 0.30831(12) 0.0380(5) Uani 1 1 d . U . . .
H20A H 0.3202 0.0011 0.2635 0.057 Uiso 1 1 calc R U . . .
H20B H 0.2681 0.0038 0.3496 0.057 Uiso 1 1 calc R U . . .
H20C H 0.4192 -0.0593 0.3198 0.057 Uiso 1 1 calc R U . . .
C21 C 0.70331(18) 0.46947(14) 0.17616(9) 0.0235(3) Uani 1 1 d . U . . .
C22 C 0.6443(2) 0.67525(15) 0.14208(10) 0.0268(4) Uani 1 1 d . U . . .
C23 C 0.5232(2) 0.75127(15) 0.17726(10) 0.0314(4) Uani 1 1 d . U . . .
H23A H 0.4995 0.8138 0.1389 0.047 Uiso 1 1 calc R U . . .
H23B H 0.5589 0.7857 0.2138 0.047 Uiso 1 1 calc R U . . .
H23C H 0.4334 0.7031 0.2016 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7789(2) 0.75597(16) 0.10096(11) 0.0328(4) Uani 1 1 d . U . . .
H24A H 0.7487 0.8161 0.0632 0.049 Uiso 1 1 calc R U . . .
H24B H 0.8586 0.7099 0.0773 0.049 Uiso 1 1 calc R U . . .
H24C H 0.8150 0.7934 0.1361 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5868(2) 0.60672(15) 0.09247(10) 0.0291(4) Uani 1 1 d . U . . .
H25A H 0.6126 0.6490 0.0405 0.035 Uiso 1 1 calc R U . . .
H25B H 0.4770 0.5967 0.1078 0.035 Uiso 1 1 calc R U . . .
C26 C 0.66129(19) 0.48624(15) 0.10008(9) 0.0263(4) Uani 1 1 d . U . . .
C27 C 0.7973(2) 0.48797(17) 0.03570(10) 0.0332(4) Uani 1 1 d . U . . .
H27A H 0.7668 0.5135 -0.0113 0.050 Uiso 1 1 calc R U . . .
H27B H 0.8378 0.4093 0.0379 0.050 Uiso 1 1 calc R U . . .
H27C H 0.8740 0.5422 0.0396 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5485(2) 0.39181(16) 0.09877(11) 0.0333(4) Uani 1 1 d . U . . .
H28A H 0.5271 0.4027 0.0494 0.050 Uiso 1 1 calc R U . . .
H28B H 0.4561 0.3980 0.1351 0.050 Uiso 1 1 calc R U . . .
H28C H 0.5904 0.3144 0.1110 0.050 Uiso 1 1 calc R U . . .
C29 C 0.72389(19) 0.60039(14) 0.26334(9) 0.0237(3) Uani 1 1 d . U . . .
C30 C 0.87359(19) 0.62326(14) 0.26372(10) 0.0273(4) Uani 1 1 d . U . . .
C31 C 1.0044(2) 0.60547(16) 0.20242(11) 0.0330(4) Uani 1 1 d . U . . .
H31 H 0.9638 0.5855 0.1613 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0976(2) 0.50262(17) 0.23041(12) 0.0368(4) Uani 1 1 d . U . . .
H32A H 1.1770 0.4880 0.1895 0.055 Uiso 1 1 calc R U . . .
H32B H 1.0334 0.4326 0.2501 0.055 Uiso 1 1 calc R U . . .
H32C H 1.1420 0.5217 0.2695 0.055 Uiso 1 1 calc R U . . .
C33 C 1.1056(2) 0.71535(19) 0.17113(13) 0.0456(5) Uani 1 1 d . U . . .
H33A H 1.1846 0.7005 0.1301 0.068 Uiso 1 1 calc R U . . .
H33B H 1.1503 0.7345 0.2100 0.068 Uiso 1 1 calc R U . . .
H33C H 1.0461 0.7810 0.1533 0.068 Uiso 1 1 calc R U . . .
C34 C 0.9041(2) 0.65750(15) 0.32612(11) 0.0311(4) Uani 1 1 d . U . . .
H34 H 1.0041 0.6759 0.3267 0.037 Uiso 1 1 calc R U . . .
C35 C 0.7917(2) 0.66509(15) 0.38687(11) 0.0320(4) Uani 1 1 d . U . . .
H35 H 0.8143 0.6903 0.4281 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6469(2) 0.63607(15) 0.38742(10) 0.0289(4) Uani 1 1 d . U . . .
H36 H 0.5707 0.6397 0.4299 0.035 Uiso 1 1 calc R U . . .
C37 C 0.60978(19) 0.60139(14) 0.32665(9) 0.0246(4) Uani 1 1 d . U . . .
C38 C 0.45065(19) 0.55830(15) 0.33436(10) 0.0269(4) Uani 1 1 d . U . . .
H38 H 0.4405 0.5419 0.2857 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3330(2) 0.64694(16) 0.35703(11) 0.0328(4) Uani 1 1 d . U . . .
H39A H 0.2333 0.6144 0.3612 0.049 Uiso 1 1 calc R U . . .
H39B H 0.3493 0.7192 0.3196 0.049 Uiso 1 1 calc R U . . .
H39C H 0.3412 0.6639 0.4048 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4190(2) 0.44362(16) 0.39232(11) 0.0344(4) Uani 1 1 d . U . . .
H40A H 0.3197 0.4128 0.3940 0.052 Uiso 1 1 calc R U . . .
H40B H 0.4231 0.4590 0.4410 0.052 Uiso 1 1 calc R U . . .
H40C H 0.4942 0.3863 0.3788 0.052 Uiso 1 1 calc R U . . .
C47_1 C 0.2859(8) 0.0126(7) 0.0853(4) 0.0498(17) Uani 0.398(2) 1 d D U P A -1
H47A_1 H 0.2979 0.0782 0.1091 0.075 Uiso 0.398(2) 1 calc R U P A -1
H47B_1 H 0.2669 -0.0597 0.1227 0.075 Uiso 0.398(2) 1 calc R U P A -1
H47C_1 H 0.2017 0.0268 0.0609 0.075 Uiso 0.398(2) 1 calc R U P A -1
C41_1 C 0.5686(6) -0.0946(4) -0.0629(2) 0.0387(11) Uani 0.398(2) 1 d G U P A -1
H41_1 H 0.5777 -0.1540 -0.0915 0.046 Uiso 0.398(2) 1 calc R U P A -1
C42_1 C 0.4368(5) -0.0855(4) -0.0119(3) 0.0356(13) Uani 0.398(2) 1 d G U P A -1
H42_1 H 0.3559 -0.1386 -0.0056 0.043 Uiso 0.398(2) 1 calc R U P A -1
C43_1 C 0.4234(4) 0.0013(5) 0.0299(2) 0.0329(11) Uani 0.398(2) 1 d DG U P A -1
C44_1 C 0.5418(6) 0.0789(4) 0.0208(3) 0.0343(13) Uani 0.398(2) 1 d G U P A -1
H44_1 H 0.5327 0.1382 0.0494 0.041 Uiso 0.398(2) 1 calc R U P A -1
C45_1 C 0.6736(5) 0.0698(4) -0.0302(3) 0.0402(11) Uani 0.398(2) 1 d G U P A -1
H45_1 H 0.7545 0.1228 -0.0365 0.048 Uiso 0.398(2) 1 calc R U P A -1
C46_1 C 0.6870(4) -0.0170(5) -0.0721(2) 0.0412(14) Uani 0.398(2) 1 d G U P A -1
H46_1 H 0.7770 -0.0232 -0.1069 0.049 Uiso 0.398(2) 1 calc R U P A -1
C47_2 C 0.385(3) 0.098(2) 0.0894(11) 0.044(3) Uani 0.102(2) 1 d D U P B -2
H47A_2 H 0.2869 0.0615 0.1131 0.066 Uiso 0.102(2) 1 calc R U P B -2
H47B_2 H 0.3731 0.1799 0.0674 0.066 Uiso 0.102(2) 1 calc R U P B -2
H47C_2 H 0.4461 0.0937 0.1263 0.066 Uiso 0.102(2) 1 calc R U P B -2
C41_2 C 0.6937(14) 0.0342(17) -0.0544(10) 0.0376(16) Uani 0.102(2) 1 d G U P B
-2
H41_2 H 0.7908 0.0666 -0.0764 0.045 Uiso 0.102(2) 1 calc R U P B -2
C42_2 C 0.601(3) 0.0836(13) -0.0005(11) 0.0370(15) Uani 0.102(2) 1 d G U P B -2
H42_2 H 0.6340 0.1499 0.0143 0.044 Uiso 0.102(2) 1 calc R U P B -2
C43_2 C 0.459(2) 0.0361(18) 0.0317(9) 0.0353(16) Uani 0.102(2) 1 d DG U P B -2
C44_2 C 0.4097(15) -0.0608(18) 0.0101(10) 0.0365(16) Uani 0.102(2) 1 d G U P B
-2
H44_2 H 0.3126 -0.0933 0.0321 0.044 Uiso 0.102(2) 1 calc R U P B -2
C45_2 C 0.503(3) -0.1103(12) -0.0439(11) 0.0401(17) Uani 0.102(2) 1 d G U P B
-2
H45_2 H 0.4694 -0.1765 -0.0587 0.048 Uiso 0.102(2) 1 calc R U P B -2
C46_2 C 0.645(2) -0.0628(17) -0.0761(8) 0.0389(17) Uani 0.102(2) 1 d G U P B -2
H46_2 H 0.7085 -0.0966 -0.1129 0.047 Uiso 0.102(2) 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.508(3) . ?
B1 C1 1.510(3) . ?
B1 H1 1.104(19) . ?
N1 C1 1.383(2) . ?
N1 C9 1.444(2) . ?
N1 C2 1.498(2) . ?
C1 C6 1.547(2) . ?
C3 C2 1.533(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 C21 1.384(2) . ?
N2 C29 1.444(2) . ?
N2 C22 1.496(2) . ?
C2 C4 1.525(3) . ?
C2 C5 1.528(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.545(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.535(2) . ?
C6 C8 1.537(3) . ?
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 1.411(2) . ?
C9 C10 1.414(2) . ?
C10 C14 1.396(2) . ?
C10 C11 1.525(2) . ?
C11 C13 1.532(3) . ?
C11 C12 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 . ?
C15 C16 1.378(3) . ?
C15 C14 1.380(3) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.403(2) . ?
C16 H16 0.9500 . ?
C18 C17 1.520(3) . ?
C18 C19 1.539(3) . ?
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 C26 1.545(2) . ?
C22 C25 1.525(2) . ?
C22 C23 1.528(2) . ?
C22 C24 1.537(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 C26 1.545(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.536(2) . ?
C26 C27 1.540(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.409(2) . ?
C29 C37 1.410(2) . ?
C30 C34 1.402(3) . ?
C30 C31 1.519(3) . ?
C31 C32 1.536(3) . ?
C31 C33 1.540(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.524(2) . ?
C38 C39 1.532(2) . ?
C38 C40 1.543(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C47_1 C43_1 1.477(7) . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C41_1 C42_1 1.3900 . ?
C41_1 C46_1 1.3900 . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.3900 . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.3900 . ?
C44_1 C45_1 1.3900 . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.3900 . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C47_2 C43_2 1.459(17) . ?
C47_2 H47A_2 0.9800 . ?
C47_2 H47B_2 0.9800 . ?
C47_2 H47C_2 0.9800 . ?
C41_2 C42_2 1.3900 . ?
C41_2 C46_2 1.3900 . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.3900 . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.3900 . ?
C44_2 C45_2 1.3900 . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.3900 . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 B1 C1 136.54(17) . . ?
C21 B1 H1 110.3(10) . . ?
C1 B1 H1 113.2(10) . . ?
C1 N1 C9 124.15(14) . . ?
C1 N1 C2 115.82(13) . . ?
C9 N1 C2 119.33(13) . . ?
N1 C1 B1 120.29(15) . . ?
N1 C1 C6 106.40(14) . . ?
B1 C1 C6 132.43(15) . . ?
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 . . ?
C21 N2 C29 123.68(14) . . ?
C21 N2 C22 115.92(14) . . ?
C29 N2 C22 119.92(13) . . ?
N1 C2 C4 112.87(14) . . ?
N1 C2 C5 100.32(13) . . ?
C4 C2 C5 111.16(14) . . ?
N1 C2 C3 111.52(14) . . ?
C4 C2 C3 107.97(14) . . ?
C5 C2 C3 112.97(15) . . ?
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 107.42(14) . . ?
C2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C2 C5 H5AB 110.2 . . ?
C6 C5 H5AB 110.2 . . ?
H5A C5 H5AB 108.5 . . ?
C7 C6 C8 109.45(15) . . ?
C7 C6 C5 109.40(15) . . ?
C8 C6 C5 109.97(14) . . ?
C7 C6 C1 111.68(14) . . ?
C8 C6 C1 112.80(14) . . ?
C5 C6 C1 103.37(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 . . ?
C17 C9 C10 120.67(15) . . ?
C17 C9 N1 119.91(15) . . ?
C10 C9 N1 119.39(15) . . ?
C14 C10 C9 118.20(16) . . ?
C14 C10 C11 118.28(16) . . ?
C9 C10 C11 123.40(15) . . ?
C10 C11 C13 112.87(15) . . ?
C10 C11 C12 110.16(14) . . ?
C13 C11 C12 109.15(15) . . ?
C10 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
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 . . ?
C16 C15 C14 119.89(17) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C14 C10 121.49(17) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C15 C16 C17 121.34(17) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C17 C18 C19 109.78(15) . . ?
C17 C18 C20 112.99(15) . . ?
C19 C18 C20 109.45(15) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C16 C17 C9 118.14(16) . . ?
C16 C17 C18 118.02(16) . . ?
C9 C17 C18 123.76(15) . . ?
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 B1 120.17(15) . . ?
N2 C21 C26 106.26(14) . . ?
B1 C21 C26 132.67(15) . . ?
N2 C22 C25 100.36(13) . . ?
N2 C22 C23 112.71(14) . . ?
C25 C22 C23 111.45(15) . . ?
N2 C22 C24 111.83(14) . . ?
C25 C22 C24 113.18(15) . . ?
C23 C22 C24 107.36(14) . . ?
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 C26 107.51(14) . . ?
C22 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
C22 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C28 C26 C27 109.41(15) . . ?
C28 C26 C21 111.29(14) . . ?
C27 C26 C21 113.15(15) . . ?
C28 C26 C25 109.45(15) . . ?
C27 C26 C25 109.84(14) . . ?
C21 C26 C25 103.53(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C37 120.73(15) . . ?
C30 C29 N2 119.81(15) . . ?
C37 C29 N2 119.46(15) . . ?
C34 C30 C29 118.15(17) . . ?
C34 C30 C31 118.15(16) . . ?
C29 C30 C31 123.58(16) . . ?
C30 C31 C32 110.13(16) . . ?
C30 C31 C33 112.85(16) . . ?
C32 C31 C33 109.46(16) . . ?
C30 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 121.32(17) . . ?
C35 C34 H34 119.3 . . ?
C30 C34 H34 119.3 . . ?
C36 C35 C34 119.89(17) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.28(17) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C29 118.36(16) . . ?
C36 C37 C38 118.21(16) . . ?
C29 C37 C38 123.28(15) . . ?
C37 C38 C39 113.19(14) . . ?
C37 C38 C40 109.81(15) . . ?
C39 C38 C40 108.55(15) . . ?
C37 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
C40 C38 H38 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43_1 C47_1 H47A_1 109.5 . . ?
C43_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C43_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
C42_1 C41_1 C46_1 120.0 . . ?
C42_1 C41_1 H41_1 120.0 . . ?
C46_1 C41_1 H41_1 120.0 . . ?
C43_1 C42_1 C41_1 120.0 . . ?
C43_1 C42_1 H42_1 120.0 . . ?
C41_1 C42_1 H42_1 120.0 . . ?
C42_1 C43_1 C44_1 120.0 . . ?
C42_1 C43_1 C47_1 121.5(5) . . ?
C44_1 C43_1 C47_1 118.5(5) . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C46_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C46_1 C45_1 H45_1 120.0 . . ?
C45_1 C46_1 C41_1 120.0 . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C41_1 C46_1 H46_1 120.0 . . ?
C43_2 C47_2 H47A_2 109.5 . . ?
C43_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
C43_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C42_2 C41_2 C46_2 120.0 . . ?
C42_2 C41_2 H41_2 120.0 . . ?
C46_2 C41_2 H41_2 120.0 . . ?
C41_2 C42_2 C43_2 120.0 . . ?
C41_2 C42_2 H42_2 120.0 . . ?
C43_2 C42_2 H42_2 120.0 . . ?
C44_2 C43_2 C42_2 120.0 . . ?
C44_2 C43_2 C47_2 129.7(18) . . ?
C42_2 C43_2 C47_2 110.2(18) . . ?
C45_2 C44_2 C43_2 120.0 . . ?
C45_2 C44_2 H44_2 120.0 . . ?
C43_2 C44_2 H44_2 120.0 . . ?
C46_2 C45_2 C44_2 120.0 . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C45_2 C46_2 C41_2 120.0 . . ?
C45_2 C46_2 H46_2 120.0 . . ?
C41_2 C46_2 H46_2 120.0 . . ?

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 B1 15.8(2) . . . . ?
C2 N1 C1 B1 -173.93(14) . . . . ?
C9 N1 C1 C6 -173.61(14) . . . . ?
C2 N1 C1 C6 -3.35(18) . . . . ?
C21 B1 C1 N1 -164.28(19) . . . . ?
C21 B1 C1 C6 28.0(3) . . . . ?
C1 N1 C2 C4 136.43(15) . . . . ?
C9 N1 C2 C4 -52.81(19) . . . . ?
C1 N1 C2 C5 18.07(18) . . . . ?
C9 N1 C2 C5 -171.17(14) . . . . ?
C1 N1 C2 C3 -101.81(17) . . . . ?
C9 N1 C2 C3 68.95(19) . . . . ?
N1 C2 C5 C6 -25.12(17) . . . . ?
C4 C2 C5 C6 -144.73(14) . . . . ?
C3 C2 C5 C6 93.70(17) . . . . ?
C2 C5 C6 C7 143.31(15) . . . . ?
C2 C5 C6 C8 -96.46(16) . . . . ?
C2 C5 C6 C1 24.22(17) . . . . ?
N1 C1 C6 C7 -130.42(15) . . . . ?
B1 C1 C6 C7 38.5(3) . . . . ?
N1 C1 C6 C8 105.82(16) . . . . ?
B1 C1 C6 C8 -85.2(2) . . . . ?
N1 C1 C6 C5 -12.91(17) . . . . ?
B1 C1 C6 C5 156.04(18) . . . . ?
C1 N1 C9 C17 79.4(2) . . . . ?
C2 N1 C9 C17 -90.51(19) . . . . ?
C1 N1 C9 C10 -102.56(19) . . . . ?
C2 N1 C9 C10 87.50(18) . . . . ?
C17 C9 C10 C14 5.7(2) . . . . ?
N1 C9 C10 C14 -172.33(14) . . . . ?
C17 C9 C10 C11 -170.39(15) . . . . ?
N1 C9 C10 C11 11.6(2) . . . . ?
C14 C10 C11 C13 53.7(2) . . . . ?
C9 C10 C11 C13 -130.20(17) . . . . ?
C14 C10 C11 C12 -68.54(19) . . . . ?
C9 C10 C11 C12 107.51(18) . . . . ?
C16 C15 C14 C10 -2.1(3) . . . . ?
C9 C10 C14 C15 -1.7(2) . . . . ?
C11 C10 C14 C15 174.51(16) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 C9 1.8(2) . . . . ?
C15 C16 C17 C18 -174.93(16) . . . . ?
C10 C9 C17 C16 -5.7(2) . . . . ?
N1 C9 C17 C16 172.29(14) . . . . ?
C10 C9 C17 C18 170.86(15) . . . . ?
N1 C9 C17 C18 -11.2(2) . . . . ?
C19 C18 C17 C16 65.57(19) . . . . ?
C20 C18 C17 C16 -56.9(2) . . . . ?
C19 C18 C17 C9 -110.99(18) . . . . ?
C20 C18 C17 C9 126.53(18) . . . . ?
C29 N2 C21 B1 13.8(2) . . . . ?
C22 N2 C21 B1 -174.15(14) . . . . ?
C29 N2 C21 C26 -175.77(14) . . . . ?
C22 N2 C21 C26 -3.70(18) . . . . ?
C1 B1 C21 N2 -161.96(18) . . . . ?
C1 B1 C21 C26 30.6(3) . . . . ?
C21 N2 C22 C25 18.03(18) . . . . ?
C29 N2 C22 C25 -169.58(14) . . . . ?
C21 N2 C22 C23 136.68(15) . . . . ?
C29 N2 C22 C23 -50.9(2) . . . . ?
C21 N2 C22 C24 -102.25(17) . . . . ?
C29 N2 C22 C24 70.13(19) . . . . ?
N2 C22 C25 C26 -24.67(17) . . . . ?
C23 C22 C25 C26 -144.24(15) . . . . ?
C24 C22 C25 C26 94.64(17) . . . . ?
N2 C21 C26 C28 -129.79(15) . . . . ?
B1 C21 C26 C28 39.0(2) . . . . ?
N2 C21 C26 C27 106.53(16) . . . . ?
B1 C21 C26 C27 -84.7(2) . . . . ?
N2 C21 C26 C25 -12.32(17) . . . . ?
B1 C21 C26 C25 156.43(18) . . . . ?
C22 C25 C26 C28 142.36(15) . . . . ?
C22 C25 C26 C27 -97.51(17) . . . . ?
C22 C25 C26 C21 23.61(17) . . . . ?
C21 N2 C29 C30 80.2(2) . . . . ?
C22 N2 C29 C30 -91.57(19) . . . . ?
C21 N2 C29 C37 -100.54(19) . . . . ?
C22 N2 C29 C37 87.70(18) . . . . ?
C37 C29 C30 C34 -5.8(2) . . . . ?
N2 C29 C30 C34 173.47(15) . . . . ?
C37 C29 C30 C31 170.20(15) . . . . ?
N2 C29 C30 C31 -10.5(2) . . . . ?
C34 C30 C31 C32 65.0(2) . . . . ?
C29 C30 C31 C32 -110.98(19) . . . . ?
C34 C30 C31 C33 -57.6(2) . . . . ?
C29 C30 C31 C33 126.37(19) . . . . ?
C29 C30 C34 C35 2.1(3) . . . . ?
C31 C30 C34 C35 -174.09(16) . . . . ?
C30 C34 C35 C36 1.5(3) . . . . ?
C34 C35 C36 C37 -1.6(3) . . . . ?
C35 C36 C37 C29 -2.0(2) . . . . ?
C35 C36 C37 C38 173.62(16) . . . . ?
C30 C29 C37 C36 5.8(2) . . . . ?
N2 C29 C37 C36 -173.50(14) . . . . ?
C30 C29 C37 C38 -169.66(15) . . . . ?
N2 C29 C37 C38 11.1(2) . . . . ?
C36 C37 C38 C39 56.2(2) . . . . ?
C29 C37 C38 C39 -128.39(17) . . . . ?
C36 C37 C38 C40 -65.3(2) . . . . ?
C29 C37 C38 C40 110.12(18) . . . . ?
C46_1 C41_1 C42_1 C43_1 0.0 . . . . ?
C41_1 C42_1 C43_1 C44_1 0.0 . . . . ?
C41_1 C42_1 C43_1 C47_1 -179.2(6) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.0 . . . . ?
C47_1 C43_1 C44_1 C45_1 179.2(6) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.0 . . . . ?
C44_1 C45_1 C46_1 C41_1 0.0 . . . . ?
C42_1 C41_1 C46_1 C45_1 0.0 . . . . ?
C46_2 C41_2 C42_2 C43_2 0.0 . . . . ?
C41_2 C42_2 C43_2 C44_2 0.0 . . . . ?
C41_2 C42_2 C43_2 C47_2 177(2) . . . . ?
C42_2 C43_2 C44_2 C45_2 0.0 . . . . ?
C47_2 C43_2 C44_2 C45_2 -176(2) . . . . ?
C43_2 C44_2 C45_2 C46_2 0.0 . . . . ?
C44_2 C45_2 C46_2 C41_2 0.0 . . . . ?
C42_2 C41_2 C46_2 C45_2 0.0 . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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 1893543'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         'C26 H46 B Cl N P'
_chemical_formula_sum            'C26 H46 B Cl N P'
_chemical_formula_weight         449.87

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   15.725(2)
_cell_length_b                   10.7595(14)
_cell_length_c                   17.237(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.084(6)
_cell_angle_gamma                90
_cell_volume                     2596.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    4832
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.00
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.222
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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            39855
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5718
_reflns_number_gt                4302
_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)+(0.0188P)²+1.5968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5718
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Cl1 Cl 0.81107(4) 0.68701(4) 0.64987(3) 0.01752(13) Uani 1 1 d . . . . .
P1 P 0.87588(4) 0.41979(5) 0.67814(3) 0.01584(14) Uani 1 1 d . . . . .
N1 N 0.72273(11) 0.62700(14) 0.43416(10) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.76712(13) 0.53141(17) 0.49661(13) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.69009(15) 0.58971(18) 0.34199(13) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.72011(17) 0.6806(2) 0.29057(14) 0.0239(5) Uani 1 1 d . . . . .
H3A H 0.6977 0.6499 0.2309 0.036 Uiso 1 1 calc R U . . .
H3B H 0.7899 0.6877 0.3188 0.036 Uiso 1 1 calc R U . . .
H3C H 0.6919 0.7624 0.2891 0.036 Uiso 1 1 calc R U . . .
C4 C 0.58142(15) 0.5774(2) 0.29119(13) 0.0217(5) Uani 1 1 d . . . . .
H4A H 0.5642 0.5443 0.2330 0.033 Uiso 1 1 calc R U . . .
H4B H 0.5519 0.6593 0.2859 0.033 Uiso 1 1 calc R U . . .
H4C H 0.5585 0.5208 0.3222 0.033 Uiso 1 1 calc R U . . .
C5 C 0.74277(16) 0.46711(19) 0.35379(13) 0.0204(5) Uani 1 1 d . . . . .
H5A H 0.8031 0.4806 0.3501 0.024 Uiso 1 1 calc R U . . .
H5B H 0.7029 0.4078 0.3075 0.024 Uiso 1 1 calc R U . . .
C6 C 0.76396(15) 0.41509(18) 0.44340(13) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.68210(16) 0.32737(19) 0.43407(14) 0.0215(5) Uani 1 1 d . . . . .
H7A H 0.6818 0.2539 0.4004 0.032 Uiso 1 1 calc R U . . .
H7B H 0.6209 0.3710 0.4039 0.032 Uiso 1 1 calc R U . . .
H7C H 0.6916 0.3016 0.4920 0.032 Uiso 1 1 calc R U . . .
C8 C 0.85769(16) 0.3424(2) 0.47734(15) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.8532 0.2805 0.4339 0.039 Uiso 1 1 calc R U . . .
H8B H 0.8697 0.3004 0.5318 0.039 Uiso 1 1 calc R U . . .
H8C H 0.9103 0.3998 0.4880 0.039 Uiso 1 1 calc R U . . .
C9 C 0.70037(14) 0.74916(17) 0.45254(12) 0.0128(4) Uani 1 1 d . . . . .
C10 C 0.61599(14) 0.77237(18) 0.45892(12) 0.0138(4) Uani 1 1 d . . . . .
C11 C 0.55009(15) 0.67044(18) 0.46045(13) 0.0168(4) Uani 1 1 d . . . . .
H11 H 0.5730 0.5896 0.4483 0.020 Uiso 1 1 calc R U . . .
C12 C 0.55454(16) 0.6623(2) 0.55074(14) 0.0203(5) Uani 1 1 d . . . . .
H12A H 0.5141 0.5937 0.5518 0.030 Uiso 1 1 calc R U . . .
H12B H 0.5318 0.7405 0.5638 0.030 Uiso 1 1 calc R U . . .
H12C H 0.6206 0.6475 0.5945 0.030 Uiso 1 1 calc R U . . .
C13 C 0.44615(15) 0.6886(2) 0.39215(14) 0.0233(5) Uani 1 1 d . . . . .
H13A H 0.4077 0.6181 0.3942 0.035 Uiso 1 1 calc R U . . .
H13B H 0.4429 0.6936 0.3341 0.035 Uiso 1 1 calc R U . . .
H13C H 0.4213 0.7656 0.4044 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59418(15) 0.89494(19) 0.46999(13) 0.0179(4) Uani 1 1 d . . . . .
H14 H 0.5368 0.9118 0.4736 0.022 Uiso 1 1 calc R U . . .
C15 C 0.65401(16) 0.99179(19) 0.47583(14) 0.0213(5) Uani 1 1 d . . . . .
H15 H 0.6368 1.0748 0.4813 0.026 Uiso 1 1 calc R U . . .
C16 C 0.73893(15) 0.96754(19) 0.47368(13) 0.0193(5) Uani 1 1 d . . . . .
H16 H 0.7810 1.0343 0.4796 0.023 Uiso 1 1 calc R U . . .
C17 C 0.76421(14) 0.84720(18) 0.46301(12) 0.0150(4) Uani 1 1 d . . . . .
C18 C 0.86210(15) 0.8250(2) 0.46876(14) 0.0199(5) Uani 1 1 d . . . . .
H18 H 0.8660 0.7359 0.4541 0.024 Uiso 1 1 calc R U . . .
C19 C 0.94031(16) 0.8489(2) 0.56154(14) 0.0252(5) Uani 1 1 d . . . . .
H19A H 1.0029 0.8312 0.5646 0.038 Uiso 1 1 calc R U . . .
H19B H 0.9301 0.7949 0.6023 0.038 Uiso 1 1 calc R U . . .
H19C H 0.9379 0.9360 0.5770 0.038 Uiso 1 1 calc R U . . .
C20 C 0.88096(18) 0.9065(2) 0.40515(15) 0.0290(5) Uani 1 1 d . . . . .
H20A H 0.9408 0.8806 0.4053 0.043 Uiso 1 1 calc R U . . .
H20B H 0.8859 0.9937 0.4232 0.043 Uiso 1 1 calc R U . . .
H20C H 0.8282 0.8973 0.3463 0.043 Uiso 1 1 calc R U . . .
C21 C 0.83283(16) 0.25923(19) 0.66318(14) 0.0219(5) Uani 1 1 d . . . . .
H21A H 0.7811 0.2538 0.6808 0.026 Uiso 1 1 calc R U . . .
H21B H 0.8045 0.2390 0.6003 0.026 Uiso 1 1 calc R U . . .
C22 C 0.90783(17) 0.1610(2) 0.71348(16) 0.0262(5) Uani 1 1 d . . . . .
H22A H 0.8771 0.0793 0.7045 0.039 Uiso 1 1 calc R U . . .
H22B H 0.9383 0.1813 0.7757 0.039 Uiso 1 1 calc R U . . .
H22C H 0.9562 0.1592 0.6925 0.039 Uiso 1 1 calc R U . . .
C23 C 1.00311(15) 0.4110(2) 0.70687(14) 0.0221(5) Uani 1 1 d . . . . .
H23A H 1.0359 0.3589 0.7596 0.026 Uiso 1 1 calc R U . . .
H23B H 1.0105 0.3702 0.6588 0.026 Uiso 1 1 calc R U . . .
C24 C 1.05082(16) 0.5383(2) 0.72405(16) 0.0277(5) Uani 1 1 d . . . . .
H24A H 1.1185 0.5285 0.7389 0.041 Uiso 1 1 calc R U . . .
H24B H 1.0452 0.5784 0.7726 0.041 Uiso 1 1 calc R U . . .
H24C H 1.0194 0.5899 0.6717 0.041 Uiso 1 1 calc R U . . .
C25 C 0.88033(15) 0.4620(2) 0.78220(13) 0.0206(5) Uani 1 1 d . . . . .
H25A H 0.9207 0.4008 0.8266 0.025 Uiso 1 1 calc R U . . .
H25B H 0.9115 0.5442 0.8000 0.025 Uiso 1 1 calc R U . . .
C26 C 0.78321(17) 0.4677(2) 0.78161(15) 0.0284(5) Uani 1 1 d . . . . .
H26A H 0.7911 0.4988 0.8379 0.043 Uiso 1 1 calc R U . . .
H26B H 0.7551 0.3843 0.7714 0.043 Uiso 1 1 calc R U . . .
H26C H 0.7410 0.5237 0.7351 0.043 Uiso 1 1 calc R U . . .
B1 B 0.80644(16) 0.5409(2) 0.59090(15) 0.0144(5) 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
Cl1 B1 1.855(2) . ?
P1 C25 1.821(2) . ?
P1 C21 1.830(2) . ?
P1 C23 1.832(2) . ?
P1 B1 1.912(2) . ?
N1 C1 1.421(2) . ?
N1 C9 1.433(2) . ?
N1 C2 1.485(2) . ?
C1 B1 1.456(3) . ?
C1 C6 1.539(3) . ?
C2 C5 1.521(3) . ?
C2 C4 1.530(3) . ?
C2 C3 1.532(3) . ?
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 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.530(3) . ?
C6 C7 1.544(3) . ?
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 1.403(3) . ?
C9 C17 1.410(3) . ?
C10 C14 1.397(3) . ?
C10 C11 1.517(3) . ?
C11 C12 1.528(3) . ?
C11 C13 1.531(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 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.516(3) . ?
C18 C19 1.532(3) . ?
C18 C20 1.535(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 1.526(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 C21 102.72(10) . . ?
C25 P1 C23 101.49(10) . . ?
C21 P1 C23 106.14(10) . . ?
C25 P1 B1 110.89(10) . . ?
C21 P1 B1 119.37(10) . . ?
C23 P1 B1 114.20(10) . . ?
C1 N1 C9 125.58(15) . . ?
C1 N1 C2 115.22(15) . . ?
C9 N1 C2 118.95(15) . . ?
N1 C1 B1 127.39(17) . . ?
N1 C1 C6 105.41(16) . . ?
B1 C1 C6 127.20(17) . . ?
N1 C2 C5 100.91(15) . . ?
N1 C2 C4 112.80(17) . . ?
C5 C2 C4 113.57(17) . . ?
N1 C2 C3 113.52(16) . . ?
C5 C2 C3 109.79(17) . . ?
C4 C2 C3 106.39(17) . . ?
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 107.89(16) . . ?
C2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C8 C6 C5 107.58(18) . . ?
C8 C6 C1 115.06(17) . . ?
C5 C6 C1 103.72(16) . . ?
C8 C6 C7 109.86(17) . . ?
C5 C6 C7 109.29(17) . . ?
C1 C6 C7 110.99(17) . . ?
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 120.03(18) . . ?
C10 C9 N1 121.11(17) . . ?
C17 C9 N1 118.85(18) . . ?
C14 C10 C9 118.58(18) . . ?
C14 C10 C11 117.89(18) . . ?
C9 C10 C11 123.41(17) . . ?
C10 C11 C12 110.14(16) . . ?
C10 C11 C13 113.14(17) . . ?
C12 C11 C13 109.16(18) . . ?
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 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C14 C15 C16 119.55(19) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.24(19) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C9 118.93(19) . . ?
C16 C17 C18 118.75(18) . . ?
C9 C17 C18 122.21(18) . . ?
C17 C18 C19 110.52(18) . . ?
C17 C18 C20 112.57(18) . . ?
C19 C18 C20 108.98(18) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
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 P1 115.67(16) . . ?
C22 C21 H21A 108.4 . . ?
P1 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
P1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 112.75(15) . . ?
C24 C23 H23A 109.0 . . ?
P1 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
P1 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P1 114.49(15) . . ?
C26 C25 H25A 108.6 . . ?
P1 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
P1 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
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 . . ?
C1 B1 Cl1 124.20(16) . . ?
C1 B1 P1 129.06(16) . . ?
Cl1 B1 P1 106.30(11) . . ?

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 B1 -6.3(3) . . . . ?
C2 N1 C1 B1 179.51(19) . . . . ?
C9 N1 C1 C6 173.19(17) . . . . ?
C2 N1 C1 C6 -1.0(2) . . . . ?
C1 N1 C2 C5 -14.7(2) . . . . ?
C9 N1 C2 C5 170.66(17) . . . . ?
C1 N1 C2 C4 106.81(19) . . . . ?
C9 N1 C2 C4 -67.8(2) . . . . ?
C1 N1 C2 C3 -132.08(19) . . . . ?
C9 N1 C2 C3 53.3(2) . . . . ?
N1 C2 C5 C6 24.6(2) . . . . ?
C4 C2 C5 C6 -96.3(2) . . . . ?
C3 C2 C5 C6 144.70(18) . . . . ?
C2 C5 C6 C8 -148.39(17) . . . . ?
C2 C5 C6 C1 -26.1(2) . . . . ?
C2 C5 C6 C7 92.4(2) . . . . ?
N1 C1 C6 C8 133.61(18) . . . . ?
B1 C1 C6 C8 -46.9(3) . . . . ?
N1 C1 C6 C5 16.4(2) . . . . ?
B1 C1 C6 C5 -164.2(2) . . . . ?
N1 C1 C6 C7 -100.86(18) . . . . ?
B1 C1 C6 C7 78.6(3) . . . . ?
C1 N1 C9 C10 -83.8(2) . . . . ?
C2 N1 C9 C10 90.2(2) . . . . ?
C1 N1 C9 C17 97.1(2) . . . . ?
C2 N1 C9 C17 -88.9(2) . . . . ?
C17 C9 C10 C14 4.2(3) . . . . ?
N1 C9 C10 C14 -174.94(17) . . . . ?
C17 C9 C10 C11 -171.64(17) . . . . ?
N1 C9 C10 C11 9.3(3) . . . . ?
C14 C10 C11 C12 -65.4(2) . . . . ?
C9 C10 C11 C12 110.4(2) . . . . ?
C14 C10 C11 C13 57.1(2) . . . . ?
C9 C10 C11 C13 -127.1(2) . . . . ?
C9 C10 C14 C15 -0.9(3) . . . . ?
C11 C10 C14 C15 175.16(19) . . . . ?
C10 C14 C15 C16 -2.2(3) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 C9 1.3(3) . . . . ?
C15 C16 C17 C18 -174.93(19) . . . . ?
C10 C9 C17 C16 -4.4(3) . . . . ?
N1 C9 C17 C16 174.75(17) . . . . ?
C10 C9 C17 C18 171.69(17) . . . . ?
N1 C9 C17 C18 -9.2(3) . . . . ?
C16 C17 C18 C19 67.0(2) . . . . ?
C9 C17 C18 C19 -109.1(2) . . . . ?
C16 C17 C18 C20 -55.2(3) . . . . ?
C9 C17 C18 C20 128.8(2) . . . . ?
C25 P1 C21 C22 -79.83(18) . . . . ?
C23 P1 C21 C22 26.3(2) . . . . ?
B1 P1 C21 C22 157.04(16) . . . . ?
C25 P1 C23 C24 -71.46(18) . . . . ?
C21 P1 C23 C24 -178.48(16) . . . . ?
B1 P1 C23 C24 47.91(19) . . . . ?
C21 P1 C25 C26 -66.10(18) . . . . ?
C23 P1 C25 C26 -175.78(16) . . . . ?
B1 P1 C25 C26 62.53(18) . . . . ?
N1 C1 B1 Cl1 -3.0(3) . . . . ?
C6 C1 B1 Cl1 177.69(16) . . . . ?
N1 C1 B1 P1 -174.33(16) . . . . ?
C6 C1 B1 P1 6.3(3) . . . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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 1893544'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         'C41 H55 B Cl N3'
_chemical_formula_sum            'C41 H55 B Cl N3'
_chemical_formula_weight         636.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.5496(12)
_cell_length_b                   16.2449(16)
_cell_length_c                   18.6655(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.896(3)
_cell_angle_gamma                90
_cell_volume                     3693.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5608
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      21.65

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6272
_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      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            42120
_diffrn_reflns_av_unetI/netI     0.1462
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             14317
_reflns_number_gt                9387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.967

_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)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3085 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14317
_refine_ls_number_parameters     857
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002

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
Cl1 Cl 0.48571(8) 0.50963(7) 0.22499(6) 0.0167(3) Uani 1 1 d . . . . .
N1 N 0.4991(3) 0.4910(2) 0.0465(2) 0.0152(9) Uani 1 1 d . . . . .
B1 B 0.3738(4) 0.4984(3) 0.1379(3) 0.0151(13) Uani 1 1 d . . . . .
Cl2 Cl 0.91381(9) 0.38172(8) 0.58907(7) 0.0226(3) Uani 1 1 d . . . . .
B2 B 0.8719(4) 0.4892(4) 0.5570(3) 0.0214(14) Uani 1 1 d . . . . .
N2 N 0.1755(3) 0.5509(2) 0.1519(2) 0.0160(10) Uani 1 1 d . . . . .
C2 C 0.4927(4) 0.4737(3) -0.0333(3) 0.0206(12) Uani 1 1 d . . . . .
N3 N 0.2397(3) 0.4416(2) 0.2136(2) 0.0131(9) Uani 1 1 d . . . . .
C3 C 0.5649(4) 0.4010(3) -0.0454(3) 0.0269(14) Uani 1 1 d . . . . .
H3A H 0.5578 0.3932 -0.0984 0.040 Uiso 1 1 calc R U . . .
H3B H 0.5413 0.3509 -0.0243 0.040 Uiso 1 1 calc R U . . .
H3C H 0.6418 0.4126 -0.0211 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5271(4) 0.5469(3) -0.0740(3) 0.0263(13) Uani 1 1 d . . . . .
H4A H 0.5122 0.5346 -0.1269 0.039 Uiso 1 1 calc R U . . .
H4B H 0.6057 0.5574 -0.0549 0.039 Uiso 1 1 calc R U . . .
H4C H 0.4854 0.5958 -0.0663 0.039 Uiso 1 1 calc R U . . .
N4 N 0.9654(3) 0.5621(2) 0.6795(2) 0.0179(10) Uani 1 1 d . . . . .
N5 N 0.7092(3) 0.4268(2) 0.4561(2) 0.0170(10) Uani 1 1 d . . . . .
C5 C 0.3718(4) 0.4517(3) -0.0601(3) 0.0189(12) Uani 1 1 d . . . . .
H5A H 0.3616 0.3914 -0.0583 0.023 Uiso 1 1 calc R U . . .
H5B H 0.3433 0.4704 -0.1117 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3111(3) 0.4950(3) -0.0092(2) 0.0153(11) Uani 1 1 d . . . . .
N6 N 0.8022(3) 0.5165(3) 0.4110(2) 0.0203(10) Uani 1 1 d . . . . .
C7 C 0.2023(4) 0.4502(3) -0.0120(3) 0.0231(13) Uani 1 1 d . . . . .
H7A H 0.1703 0.4708 0.0275 0.035 Uiso 1 1 calc R U . . .
H7B H 0.2159 0.3910 -0.0056 0.035 Uiso 1 1 calc R U . . .
H7C H 0.1512 0.4603 -0.0599 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2842(4) 0.5844(3) -0.0336(3) 0.0206(12) Uani 1 1 d . . . . .
H8A H 0.2326 0.6073 -0.0069 0.031 Uiso 1 1 calc R U . . .
H8B H 0.2511 0.5860 -0.0867 0.031 Uiso 1 1 calc R U . . .
H8C H 0.3518 0.6171 -0.0226 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6059(3) 0.4945(3) 0.0976(2) 0.0155(11) Uani 1 1 d . . . . .
C00C C 0.3957(3) 0.4939(3) 0.0659(3) 0.0150(11) Uani 1 1 d . . . . .
C10 C 0.6551(4) 0.4237(3) 0.1325(3) 0.0164(12) Uani 1 1 d . . . . .
C13 C 0.6645(5) 0.2726(3) 0.0987(3) 0.0363(15) Uani 1 1 d . . . . .
H13A H 0.6219 0.2214 0.0911 0.054 Uiso 1 1 calc R U . . .
H13B H 0.7339 0.2633 0.1353 0.054 Uiso 1 1 calc R U . . .
H13C H 0.6797 0.2901 0.0520 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5819(4) 0.3115(3) 0.2017(3) 0.0277(14) Uani 1 1 d . . . . .
H12A H 0.5465 0.2573 0.1964 0.041 Uiso 1 1 calc R U . . .
H12B H 0.5351 0.3512 0.2192 0.041 Uiso 1 1 calc R U . . .
H12C H 0.6531 0.3079 0.2374 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5988(4) 0.3396(3) 0.1267(3) 0.0207(12) Uani 1 1 d . . . . .
H11 H 0.5253 0.3442 0.0913 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7603(4) 0.4290(3) 0.1786(3) 0.0210(12) Uani 1 1 d . . . . .
H14 H 0.7949 0.3806 0.2016 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8151(4) 0.5031(3) 0.1917(3) 0.0224(12) Uani 1 1 d . . . . .
H15 H 0.8867 0.5058 0.2234 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6608(4) 0.5709(3) 0.1115(3) 0.0170(11) Uani 1 1 d . . . . .
C16 C 0.7647(4) 0.5729(3) 0.1583(3) 0.0212(12) Uani 1 1 d . . . . .
H16 H 0.8021 0.6240 0.1676 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6079(4) 0.6524(3) 0.0828(3) 0.0218(12) Uani 1 1 d . . . . .
H18 H 0.5328 0.6408 0.0515 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5963(4) 0.7070(3) 0.1469(3) 0.0288(14) Uani 1 1 d . . . . .
H19A H 0.5474 0.7533 0.1281 0.043 Uiso 1 1 calc R U . . .
H19B H 0.6686 0.7281 0.1725 0.043 Uiso 1 1 calc R U . . .
H19C H 0.5653 0.6748 0.1814 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6728(4) 0.6987(3) 0.0354(3) 0.0315(14) Uani 1 1 d . . . . .
H20A H 0.6318 0.7478 0.0141 0.047 Uiso 1 1 calc R U . . .
H20B H 0.6837 0.6627 -0.0043 0.047 Uiso 1 1 calc R U . . .
H20C H 0.7443 0.7152 0.0663 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2636(3) 0.4971(3) 0.1642(2) 0.0140(11) Uani 1 1 d . . . . .
C23 C 0.1419(4) 0.4605(3) 0.2317(3) 0.0185(12) Uani 1 1 d . . . . .
H23 H 0.1089 0.4311 0.2647 0.022 Uiso 1 1 calc R U . . .
C22 C 0.1030(4) 0.5281(3) 0.1934(3) 0.0205(12) Uani 1 1 d . . . . .
H22 H 0.0367 0.5557 0.1946 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1562(4) 0.6243(3) 0.1073(3) 0.0137(11) Uani 1 1 d . . . . .
C26 C 0.3278(4) 0.6889(3) 0.1890(3) 0.0205(12) Uani 1 1 d . . . . .
H26A H 0.3533 0.7453 0.2016 0.031 Uiso 1 1 calc R U . . .
H26B H 0.3861 0.6572 0.1752 0.031 Uiso 1 1 calc R U . . .
H26C H 0.3089 0.6632 0.2318 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2282(4) 0.6906(3) 0.1255(3) 0.0148(11) Uani 1 1 d . . . . .
C27 C 0.2054(4) 0.7603(3) 0.0819(3) 0.0203(12) Uani 1 1 d . . . . .
H27 H 0.2548 0.8055 0.0921 0.024 Uiso 1 1 calc R U . . .
C28 C 0.1121(4) 0.7668(3) 0.0235(3) 0.0217(12) Uani 1 1 d . . . . .
C29 C 0.0888(4) 0.8441(3) -0.0214(3) 0.0332(15) Uani 1 1 d . . . . .
H29A H 0.0737 0.8304 -0.0740 0.050 Uiso 1 1 calc R U . . .
H29B H 0.1527 0.8807 -0.0086 0.050 Uiso 1 1 calc R U . . .
H29C H 0.0248 0.8719 -0.0110 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0414(4) 0.7010(3) 0.0108(3) 0.0231(13) Uani 1 1 d . . . . .
H30 H -0.0235 0.7050 -0.0276 0.028 Uiso 1 1 calc R U . . .
C31 C 0.0605(4) 0.6288(3) 0.0515(3) 0.0170(12) Uani 1 1 d . . . . .
C32 C -0.0228(4) 0.5602(3) 0.0333(3) 0.0260(13) Uani 1 1 d . . . . .
H32A H -0.0479 0.5546 -0.0204 0.039 Uiso 1 1 calc R U . . .
H32B H -0.0855 0.5729 0.0541 0.039 Uiso 1 1 calc R U . . .
H32C H 0.0110 0.5085 0.0544 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3023(3) 0.3701(3) 0.2460(3) 0.0157(11) Uani 1 1 d . . . . .
C34 C 0.2956(4) 0.2988(3) 0.2042(3) 0.0186(12) Uani 1 1 d . . . . .
C35 C 0.2346(4) 0.2948(3) 0.1245(3) 0.0259(13) Uani 1 1 d . . . . .
H35A H 0.2196 0.2372 0.1100 0.039 Uiso 1 1 calc R U . . .
H35B H 0.2793 0.3198 0.0939 0.039 Uiso 1 1 calc R U . . .
H35C H 0.1652 0.3248 0.1177 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3509(4) 0.2300(3) 0.2384(3) 0.0221(13) Uani 1 1 d . . . . .
H36 H 0.3480 0.1805 0.2109 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4099(4) 0.2307(3) 0.3111(3) 0.0208(12) Uani 1 1 d . . . . .
C38 C 0.4726(4) 0.1558(3) 0.3452(3) 0.0347(15) Uani 1 1 d . . . . .
H38A H 0.4732 0.1534 0.3977 0.052 Uiso 1 1 calc R U . . .
H38B H 0.5482 0.1590 0.3396 0.052 Uiso 1 1 calc R U . . .
H38C H 0.4372 0.1062 0.3204 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4112(4) 0.3025(3) 0.3516(3) 0.0194(12) Uani 1 1 d . . . . .
H39 H 0.4495 0.3034 0.4021 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3577(3) 0.3730(3) 0.3197(3) 0.0151(11) Uani 1 1 d . . . . .
C41 C 0.3596(4) 0.4488(3) 0.3662(3) 0.0222(12) Uani 1 1 d . . . . .
H41A H 0.4144 0.4420 0.4131 0.033 Uiso 1 1 calc R U . . .
H41B H 0.2871 0.4571 0.3760 0.033 Uiso 1 1 calc R U . . .
H41C H 0.3787 0.4967 0.3399 0.033 Uiso 1 1 calc R U . . .
C51 C 0.9034(4) 0.5601(3) 0.6046(3) 0.0167(11) Uani 1 1 d . . . . .
C52 C 0.9799(4) 0.6451(3) 0.7144(3) 0.0252(13) Uani 1 1 d . . . . .
C53 C 0.9581(5) 0.6483(3) 0.7914(3) 0.0344(15) Uani 1 1 d . . . . .
H53A H 0.9733 0.7039 0.8118 0.052 Uiso 1 1 calc R U . . .
H53B H 1.0059 0.6087 0.8236 0.052 Uiso 1 1 calc R U . . .
H53C H 0.8812 0.6343 0.7883 0.052 Uiso 1 1 calc R U . . .
C54 C 1.0970(4) 0.6798(3) 0.7225(3) 0.0339(15) Uani 1 1 d . . . . .
H54A H 1.0987 0.7378 0.7372 0.051 Uiso 1 1 calc R U . . .
H54B H 1.1175 0.6752 0.6752 0.051 Uiso 1 1 calc R U . . .
H54C H 1.1489 0.6484 0.7602 0.051 Uiso 1 1 calc R U . . .
C55 C 0.8929(4) 0.6938(3) 0.6598(3) 0.0235(13) Uani 1 1 d . . . . .
H55A H 0.9174 0.7513 0.6568 0.028 Uiso 1 1 calc R U . . .
H55B H 0.8232 0.6943 0.6758 0.028 Uiso 1 1 calc R U . . .
C56 C 0.8765(4) 0.6515(3) 0.5846(3) 0.0204(12) Uani 1 1 d . . . . .
C57 C 0.9579(4) 0.6879(3) 0.5431(3) 0.0291(14) Uani 1 1 d . . . . .
H57A H 0.9482 0.7477 0.5391 0.044 Uiso 1 1 calc R U . . .
H57B H 0.9441 0.6638 0.4935 0.044 Uiso 1 1 calc R U . . .
H57C H 1.0332 0.6753 0.5702 0.044 Uiso 1 1 calc R U . . .
C58 C 0.7594(4) 0.6654(3) 0.5398(3) 0.0279(14) Uani 1 1 d . . . . .
H58A H 0.7472 0.7244 0.5300 0.042 Uiso 1 1 calc R U . . .
H58B H 0.7077 0.6452 0.5677 0.042 Uiso 1 1 calc R U . . .
H58C H 0.7478 0.6356 0.4929 0.042 Uiso 1 1 calc R U . . .
C59 C 1.0076(4) 0.4912(3) 0.7226(2) 0.0197(12) Uani 1 1 d . . . . .
C60 C 0.9423(4) 0.4507(3) 0.7637(3) 0.0216(12) Uani 1 1 d . . . . .
C61 C 0.8234(4) 0.4741(3) 0.7586(3) 0.0247(13) Uani 1 1 d . . . . .
H61 H 0.8064 0.5250 0.7279 0.030 Uiso 1 1 calc R U . . .
C62 C 0.8000(4) 0.4918(3) 0.8345(3) 0.0342(14) Uani 1 1 d . . . . .
H62A H 0.7238 0.5100 0.8278 0.051 Uiso 1 1 calc R U . . .
H62B H 0.8497 0.5350 0.8596 0.051 Uiso 1 1 calc R U . . .
H62C H 0.8118 0.4416 0.8644 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7462(4) 0.4059(3) 0.7210(3) 0.0299(14) Uani 1 1 d . . . . .
H63A H 0.6700 0.4221 0.7179 0.045 Uiso 1 1 calc R U . . .
H63B H 0.7626 0.3550 0.7499 0.045 Uiso 1 1 calc R U . . .
H63C H 0.7564 0.3966 0.6712 0.045 Uiso 1 1 calc R U . . .
C64 C 0.9864(4) 0.3832(3) 0.8066(3) 0.0263(13) Uani 1 1 d . . . . .
H64 H 0.9434 0.3556 0.8347 0.032 Uiso 1 1 calc R U . . .
C65 C 1.0906(4) 0.3554(3) 0.8091(3) 0.0297(15) Uani 1 1 d . . . . .
H65 H 1.1196 0.3097 0.8394 0.036 Uiso 1 1 calc R U . . .
C66 C 1.1530(4) 0.3942(3) 0.7677(3) 0.0269(13) Uani 1 1 d . . . . .
H66 H 1.2248 0.3743 0.7696 0.032 Uiso 1 1 calc R U . . .
C67 C 1.1138(4) 0.4617(3) 0.7231(3) 0.0229(13) Uani 1 1 d . . . . .
C68 C 1.1829(4) 0.4963(4) 0.6744(3) 0.0325(14) Uani 1 1 d . . . . .
H68 H 1.1424 0.5436 0.6460 0.039 Uiso 1 1 calc R U . . .
C69 C 1.2036(5) 0.4315(4) 0.6188(3) 0.0463(17) Uani 1 1 d . . . . .
H69A H 1.2391 0.4578 0.5833 0.070 Uiso 1 1 calc R U . . .
H69B H 1.1334 0.4075 0.5924 0.070 Uiso 1 1 calc R U . . .
H69C H 1.2513 0.3880 0.6453 0.070 Uiso 1 1 calc R U . . .
C70 C 1.2951(4) 0.5280(4) 0.7195(3) 0.0461(17) Uani 1 1 d . . . . .
H70A H 1.3324 0.5576 0.6867 0.069 Uiso 1 1 calc R U . . .
H70B H 1.3403 0.4813 0.7420 0.069 Uiso 1 1 calc R U . . .
H70C H 1.2838 0.5653 0.7583 0.069 Uiso 1 1 calc R U . . .
C71 C 0.7972(4) 0.4807(3) 0.4769(3) 0.0167(11) Uani 1 1 d . . . . .
C72 C 0.6631(4) 0.4326(3) 0.3808(3) 0.0243(13) Uani 1 1 d . . . . .
H72 H 0.6016 0.4023 0.3538 0.029 Uiso 1 1 calc R U . . .
C73 C 0.7200(4) 0.4877(3) 0.3532(3) 0.0239(13) Uani 1 1 d . . . . .
H73 H 0.7069 0.5044 0.3031 0.029 Uiso 1 1 calc R U . . .
C74 C 0.6646(3) 0.3697(3) 0.4998(3) 0.0162(11) Uani 1 1 d . . . . .
C75 C 0.6860(4) 0.2859(3) 0.4914(3) 0.0208(13) Uani 1 1 d . . . . .
C76 C 0.7618(4) 0.2564(3) 0.4455(3) 0.0334(15) Uani 1 1 d . . . . .
H76A H 0.7762 0.1975 0.4541 0.050 Uiso 1 1 calc R U . . .
H76B H 0.8311 0.2869 0.4592 0.050 Uiso 1 1 calc R U . . .
H76C H 0.7275 0.2656 0.3931 0.050 Uiso 1 1 calc R U . . .
C77 C 0.6342(4) 0.2297(3) 0.5279(3) 0.0216(13) Uani 1 1 d . . . . .
H77 H 0.6485 0.1728 0.5236 0.026 Uiso 1 1 calc R U . . .
C78 C 0.5630(4) 0.2533(3) 0.5701(3) 0.0221(13) Uani 1 1 d . . . . .
C79 C 0.5093(4) 0.1907(3) 0.6096(3) 0.0314(14) Uani 1 1 d . . . . .
H79A H 0.4780 0.2186 0.6464 0.047 Uiso 1 1 calc R U . . .
H79B H 0.5642 0.1505 0.6343 0.047 Uiso 1 1 calc R U . . .
H79C H 0.4509 0.1624 0.5739 0.047 Uiso 1 1 calc R U . . .
C80 C 0.5424(4) 0.3373(3) 0.5753(3) 0.0213(13) Uani 1 1 d . . . . .
H80 H 0.4927 0.3547 0.6035 0.026 Uiso 1 1 calc R U . . .
C81 C 0.5925(4) 0.3961(3) 0.5405(3) 0.0173(12) Uani 1 1 d . . . . .
C82 C 0.5711(4) 0.4861(3) 0.5486(3) 0.0250(13) Uani 1 1 d . . . . .
H82A H 0.5034 0.4930 0.5654 0.038 Uiso 1 1 calc R U . . .
H82B H 0.5632 0.5136 0.5008 0.038 Uiso 1 1 calc R U . . .
H82C H 0.6327 0.5105 0.5848 0.038 Uiso 1 1 calc R U . . .
C83 C 0.8909(4) 0.5628(3) 0.3926(3) 0.0173(12) Uani 1 1 d . . . . .
C84 C 0.9921(4) 0.5253(3) 0.4004(2) 0.0167(12) Uani 1 1 d . . . . .
C85 C 1.0119(4) 0.4373(3) 0.4258(3) 0.0271(13) Uani 1 1 d . . . . .
H85A H 1.0845 0.4197 0.4208 0.041 Uiso 1 1 calc R U . . .
H85B H 0.9554 0.4019 0.3955 0.041 Uiso 1 1 calc R U . . .
H85C H 1.0087 0.4331 0.4776 0.041 Uiso 1 1 calc R U . . .
C86 C 1.0735(4) 0.5693(3) 0.3789(3) 0.0207(12) Uani 1 1 d . . . . .
H86 H 1.1443 0.5453 0.3862 0.025 Uiso 1 1 calc R U . . .
C87 C 1.0566(4) 0.6464(3) 0.3473(3) 0.0197(12) Uani 1 1 d . . . . .
C88 C 1.1446(4) 0.6917(3) 0.3215(3) 0.0303(14) Uani 1 1 d . . . . .
H88A H 1.1163 0.7093 0.2703 0.045 Uiso 1 1 calc R U . . .
H88B H 1.2079 0.6554 0.3247 0.045 Uiso 1 1 calc R U . . .
H88C H 1.1672 0.7401 0.3528 0.045 Uiso 1 1 calc R U . . .
C89 C 0.9526(4) 0.6801(3) 0.3377(3) 0.0201(12) Uani 1 1 d . . . . .
H89 H 0.9387 0.7328 0.3152 0.024 Uiso 1 1 calc R U . . .
C90 C 0.8684(4) 0.6400(3) 0.3596(3) 0.0210(12) Uani 1 1 d . . . . .
C91 C 0.7580(4) 0.6817(3) 0.3477(3) 0.0364(16) Uani 1 1 d . . . . .
H91A H 0.7507 0.7228 0.3085 0.055 Uiso 1 1 calc R U . . .
H91B H 0.7521 0.7088 0.3935 0.055 Uiso 1 1 calc R U . . .
H91C H 0.6997 0.6405 0.3336 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.884(5) . ?
N1 C00C 1.429(5) . ?
N1 C9 1.447(5) . ?
N1 C2 1.499(6) . ?
B1 C00C 1.437(7) . ?
B1 C21 1.575(7) . ?
Cl2 B2 1.879(6) . ?
B2 C51 1.450(7) . ?
B2 C71 1.570(7) . ?
N2 C22 1.381(6) . ?
N2 C21 1.384(5) . ?
N2 C24 1.441(6) . ?
C2 C5 1.522(6) . ?
C2 C4 1.529(7) . ?
C2 C3 1.538(7) . ?
N3 C21 1.373(6) . ?
N3 C23 1.383(6) . ?
N3 C33 1.451(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C51 1.428(6) . ?
N4 C59 1.431(6) . ?
N4 C52 1.490(6) . ?
N5 C72 1.389(6) . ?
N5 C71 1.390(5) . ?
N5 C74 1.435(6) . ?
C5 C6 1.524(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.537(6) . ?
C6 C8 1.535(6) . ?
C6 C00C 1.543(6) . ?
N6 C71 1.375(6) . ?
N6 C73 1.382(6) . ?
N6 C83 1.451(6) . ?
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 1.391(6) . ?
C9 C17 1.413(6) . ?
C10 C14 1.395(6) . ?
C10 C11 1.530(6) . ?
C13 C11 1.530(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C11 1.535(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11 1.0000 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C17 C16 1.384(6) . ?
C17 C18 1.520(7) . ?
C16 H16 0.9500 . ?
C18 C19 1.526(7) . ?
C18 C20 1.534(7) . ?
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 . ?
C23 C22 1.337(6) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 C31 1.390(6) . ?
C24 C25 1.395(6) . ?
C26 C25 1.503(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C27 1.383(6) . ?
C27 C28 1.400(7) . ?
C27 H27 0.9500 . ?
C28 C30 1.373(7) . ?
C28 C29 1.498(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.510(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.386(6) . ?
C33 C34 1.388(7) . ?
C34 C36 1.389(7) . ?
C34 C35 1.501(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9500 . ?
C37 C39 1.388(7) . ?
C37 C38 1.505(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.387(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.503(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 C56 1.549(7) . ?
C52 C55 1.522(7) . ?
C52 C53 1.528(7) . ?
C52 C54 1.547(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.532(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.524(6) . ?
C56 C57 1.541(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C67 1.414(6) . ?
C59 C60 1.411(7) . ?
C60 C64 1.392(7) . ?
C60 C61 1.521(7) . ?
C61 C63 1.528(6) . ?
C61 C62 1.541(7) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.373(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.507(7) . ?
C68 C70 1.545(7) . ?
C68 C69 1.545(8) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 C73 1.325(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C81 1.382(7) . ?
C74 C75 1.405(6) . ?
C75 C77 1.388(7) . ?
C75 C76 1.505(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.381(7) . ?
C77 H77 0.9500 . ?
C78 C80 1.397(7) . ?
C78 C79 1.506(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.388(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.501(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.386(6) . ?
C83 C90 1.396(6) . ?
C84 C86 1.382(6) . ?
C84 C85 1.508(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.379(7) . ?
C86 H86 0.9500 . ?
C87 C89 1.386(6) . ?
C87 C88 1.500(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.385(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.509(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C N1 C9 125.9(4) . . ?
C00C N1 C2 115.0(3) . . ?
C9 N1 C2 118.8(3) . . ?
C00C B1 C21 132.1(4) . . ?
C00C B1 Cl1 122.8(4) . . ?
C21 B1 Cl1 105.1(3) . . ?
C51 B2 C71 131.8(5) . . ?
C51 B2 Cl2 121.9(4) . . ?
C71 B2 Cl2 106.2(4) . . ?
C22 N2 C21 110.2(4) . . ?
C22 N2 C24 120.3(4) . . ?
C21 N2 C24 129.4(4) . . ?
N1 C2 C5 100.5(4) . . ?
N1 C2 C4 113.2(4) . . ?
C5 C2 C4 113.4(4) . . ?
N1 C2 C3 113.4(4) . . ?
C5 C2 C3 110.4(4) . . ?
C4 C2 C3 106.1(4) . . ?
C21 N3 C23 111.6(4) . . ?
C21 N3 C33 128.4(4) . . ?
C23 N3 C33 119.9(4) . . ?
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 . . ?
C51 N4 C59 125.0(4) . . ?
C51 N4 C52 115.4(4) . . ?
C59 N4 C52 119.6(4) . . ?
C72 N5 C71 110.5(4) . . ?
C72 N5 C74 119.6(4) . . ?
C71 N5 C74 129.8(4) . . ?
C2 C5 C6 107.1(4) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 C7 109.5(4) . . ?
C5 C6 C8 111.0(4) . . ?
C7 C6 C8 107.9(4) . . ?
C5 C6 C00C 102.9(3) . . ?
C7 C6 C00C 116.0(4) . . ?
C8 C6 C00C 109.5(4) . . ?
C71 N6 C73 111.7(4) . . ?
C71 N6 C83 129.2(4) . . ?
C73 N6 C83 117.5(4) . . ?
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 119.9(4) . . ?
C10 C9 N1 120.8(4) . . ?
C17 C9 N1 119.3(4) . . ?
N1 C00C B1 128.9(4) . . ?
N1 C00C C6 103.8(4) . . ?
B1 C00C C6 127.3(4) . . ?
C9 C10 C14 119.0(4) . . ?
C9 C10 C11 124.1(4) . . ?
C14 C10 C11 116.8(4) . . ?
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 . . ?
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 . . ?
C13 C11 C10 112.5(4) . . ?
C13 C11 C12 107.6(4) . . ?
C10 C11 C12 111.3(4) . . ?
C13 C11 H11 108.4 . . ?
C10 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C15 C14 C10 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C17 C9 118.7(4) . . ?
C16 C17 C18 117.9(4) . . ?
C9 C17 C18 123.2(4) . . ?
C15 C16 C17 121.9(5) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C17 C18 C19 110.2(4) . . ?
C17 C18 C20 112.5(4) . . ?
C19 C18 C20 109.3(4) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
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 . . ?
N3 C21 N2 103.4(4) . . ?
N3 C21 B1 124.6(4) . . ?
N2 C21 B1 131.8(4) . . ?
C22 C23 N3 106.4(4) . . ?
C22 C23 H23 126.8 . . ?
N3 C23 H23 126.8 . . ?
C23 C22 N2 108.3(4) . . ?
C23 C22 H22 125.8 . . ?
N2 C22 H22 125.8 . . ?
C31 C24 C25 122.3(4) . . ?
C31 C24 N2 118.2(4) . . ?
C25 C24 N2 119.3(4) . . ?
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 . . ?
C27 C25 C24 117.3(4) . . ?
C27 C25 C26 119.6(4) . . ?
C24 C25 C26 123.0(4) . . ?
C25 C27 C28 122.4(5) . . ?
C25 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C30 C28 C27 117.4(5) . . ?
C30 C28 C29 121.7(5) . . ?
C27 C28 C29 120.9(5) . . ?
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 . . ?
C28 C30 C31 123.0(5) . . ?
C28 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C24 117.4(4) . . ?
C30 C31 C32 118.8(4) . . ?
C24 C31 C32 123.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C33 C34 122.3(4) . . ?
C40 C33 N3 118.6(4) . . ?
C34 C33 N3 118.8(4) . . ?
C36 C34 C33 117.2(5) . . ?
C36 C34 C35 120.1(5) . . ?
C33 C34 C35 122.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 122.4(5) . . ?
C37 C36 H36 118.8 . . ?
C34 C36 H36 118.8 . . ?
C36 C37 C39 118.5(4) . . ?
C36 C37 C38 120.7(5) . . ?
C39 C37 C38 120.8(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 121.2(5) . . ?
C37 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C33 C40 C39 118.3(5) . . ?
C33 C40 C41 122.4(4) . . ?
C39 C40 C41 119.3(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C51 B2 128.5(4) . . ?
N4 C51 C56 104.5(4) . . ?
B2 C51 C56 127.0(4) . . ?
N4 C52 C55 100.7(4) . . ?
N4 C52 C53 114.3(4) . . ?
C55 C52 C53 110.5(4) . . ?
N4 C52 C54 112.7(4) . . ?
C55 C52 C54 112.8(4) . . ?
C53 C52 C54 106.0(4) . . ?
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 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 C56 107.3(4) . . ?
C52 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
C52 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
C58 C56 C55 109.7(4) . . ?
C58 C56 C57 109.6(4) . . ?
C55 C56 C57 109.3(4) . . ?
C58 C56 C51 113.6(4) . . ?
C55 C56 C51 103.6(4) . . ?
C57 C56 C51 110.9(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C67 C59 C60 120.6(4) . . ?
C67 C59 N4 119.8(4) . . ?
C60 C59 N4 119.6(4) . . ?
C64 C60 C59 118.5(5) . . ?
C64 C60 C61 118.8(5) . . ?
C59 C60 C61 122.6(4) . . ?
C60 C61 C63 110.6(4) . . ?
C60 C61 C62 112.9(4) . . ?
C63 C61 C62 108.5(4) . . ?
C60 C61 H61 108.2 . . ?
C63 C61 H61 108.2 . . ?
C62 C61 H61 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C60 121.5(5) . . ?
C65 C64 H64 119.2 . . ?
C60 C64 H64 119.2 . . ?
C64 C65 C66 119.7(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C67 121.9(5) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C59 117.8(5) . . ?
C66 C67 C68 118.8(5) . . ?
C59 C67 C68 123.2(5) . . ?
C67 C68 C70 112.2(4) . . ?
C67 C68 C69 111.4(5) . . ?
C70 C68 C69 108.4(4) . . ?
C67 C68 H68 108.3 . . ?
C70 C68 H68 108.3 . . ?
C69 C68 H68 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N6 C71 N5 102.7(4) . . ?
N6 C71 B2 132.1(4) . . ?
N5 C71 B2 125.1(4) . . ?
C73 C72 N5 107.8(4) . . ?
C73 C72 H72 126.1 . . ?
N5 C72 H72 126.1 . . ?
C72 C73 N6 107.2(4) . . ?
C72 C73 H73 126.4 . . ?
N6 C73 H73 126.4 . . ?
C81 C74 C75 122.0(5) . . ?
C81 C74 N5 120.6(4) . . ?
C75 C74 N5 116.9(4) . . ?
C77 C75 C74 117.3(5) . . ?
C77 C75 C76 120.3(5) . . ?
C74 C75 C76 122.4(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C75 122.8(5) . . ?
C78 C77 H77 118.6 . . ?
C75 C77 H77 118.6 . . ?
C77 C78 C80 117.8(5) . . ?
C77 C78 C79 121.3(5) . . ?
C80 C78 C79 120.9(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C78 121.8(5) . . ?
C81 C80 H80 119.1 . . ?
C78 C80 H80 119.1 . . ?
C74 C81 C80 118.3(5) . . ?
C74 C81 C82 120.9(4) . . ?
C80 C81 C82 120.7(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C90 121.6(5) . . ?
C84 C83 N6 118.9(4) . . ?
C90 C83 N6 119.1(4) . . ?
C86 C84 C83 117.7(4) . . ?
C86 C84 C85 120.3(4) . . ?
C83 C84 C85 121.9(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C84 123.0(5) . . ?
C87 C86 H86 118.5 . . ?
C84 C86 H86 118.5 . . ?
C86 C87 C89 117.3(5) . . ?
C86 C87 C88 122.2(5) . . ?
C89 C87 C88 120.5(5) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 C90 122.5(5) . . ?
C87 C89 H89 118.8 . . ?
C90 C89 H89 118.8 . . ?
C89 C90 C83 117.8(4) . . ?
C89 C90 C91 119.0(5) . . ?
C83 C90 C91 123.2(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00C N1 C2 C5 -9.0(5) . . . . ?
C9 N1 C2 C5 164.6(4) . . . . ?
C00C N1 C2 C4 112.2(4) . . . . ?
C9 N1 C2 C4 -74.1(5) . . . . ?
C00C N1 C2 C3 -126.8(4) . . . . ?
C9 N1 C2 C3 46.8(6) . . . . ?
N1 C2 C5 C6 26.1(5) . . . . ?
C4 C2 C5 C6 -95.1(5) . . . . ?
C3 C2 C5 C6 146.0(4) . . . . ?
C2 C5 C6 C7 -157.3(4) . . . . ?
C2 C5 C6 C8 83.6(4) . . . . ?
C2 C5 C6 C00C -33.4(5) . . . . ?
C00C N1 C9 C10 84.7(6) . . . . ?
C2 N1 C9 C10 -88.1(5) . . . . ?
C00C N1 C9 C17 -95.7(5) . . . . ?
C2 N1 C9 C17 91.5(5) . . . . ?
C9 N1 C00C B1 -2.0(8) . . . . ?
C2 N1 C00C B1 171.1(5) . . . . ?
C9 N1 C00C C6 175.7(4) . . . . ?
C2 N1 C00C C6 -11.2(5) . . . . ?
C21 B1 C00C N1 -176.3(5) . . . . ?
Cl1 B1 C00C N1 4.9(8) . . . . ?
C21 B1 C00C C6 6.6(9) . . . . ?
Cl1 B1 C00C C6 -172.2(4) . . . . ?
C5 C6 C00C N1 26.6(4) . . . . ?
C7 C6 C00C N1 146.1(4) . . . . ?
C8 C6 C00C N1 -91.6(4) . . . . ?
C5 C6 C00C B1 -155.7(5) . . . . ?
C7 C6 C00C B1 -36.2(7) . . . . ?
C8 C6 C00C B1 86.1(6) . . . . ?
C17 C9 C10 C14 -2.5(7) . . . . ?
N1 C9 C10 C14 177.1(4) . . . . ?
C17 C9 C10 C11 174.4(4) . . . . ?
N1 C9 C10 C11 -6.1(7) . . . . ?
C9 C10 C11 C13 124.1(5) . . . . ?
C14 C10 C11 C13 -59.0(6) . . . . ?
C9 C10 C11 C12 -115.0(5) . . . . ?
C14 C10 C11 C12 61.9(5) . . . . ?
C9 C10 C14 C15 1.6(7) . . . . ?
C11 C10 C14 C15 -175.5(4) . . . . ?
C10 C14 C15 C16 -0.1(7) . . . . ?
C10 C9 C17 C16 1.9(7) . . . . ?
N1 C9 C17 C16 -177.7(4) . . . . ?
C10 C9 C17 C18 -172.8(4) . . . . ?
N1 C9 C17 C18 7.7(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C9 C17 C16 C15 -0.4(7) . . . . ?
C18 C17 C16 C15 174.6(5) . . . . ?
C16 C17 C18 C19 -59.8(6) . . . . ?
C9 C17 C18 C19 115.0(5) . . . . ?
C16 C17 C18 C20 62.6(6) . . . . ?
C9 C17 C18 C20 -122.7(5) . . . . ?
C23 N3 C21 N2 -0.6(5) . . . . ?
C33 N3 C21 N2 179.1(4) . . . . ?
C23 N3 C21 B1 174.1(4) . . . . ?
C33 N3 C21 B1 -6.3(7) . . . . ?
C22 N2 C21 N3 0.7(5) . . . . ?
C24 N2 C21 N3 177.2(4) . . . . ?
C22 N2 C21 B1 -173.4(5) . . . . ?
C24 N2 C21 B1 3.0(8) . . . . ?
C00C B1 C21 N3 123.4(6) . . . . ?
Cl1 B1 C21 N3 -57.7(5) . . . . ?
C00C B1 C21 N2 -63.6(8) . . . . ?
Cl1 B1 C21 N2 115.4(5) . . . . ?
C21 N3 C23 C22 0.3(5) . . . . ?
C33 N3 C23 C22 -179.4(4) . . . . ?
N3 C23 C22 N2 0.2(5) . . . . ?
C21 N2 C22 C23 -0.6(5) . . . . ?
C24 N2 C22 C23 -177.4(4) . . . . ?
C22 N2 C24 C31 -60.9(6) . . . . ?
C21 N2 C24 C31 123.0(5) . . . . ?
C22 N2 C24 C25 113.4(5) . . . . ?
C21 N2 C24 C25 -62.7(6) . . . . ?
C31 C24 C25 C27 -4.8(7) . . . . ?
N2 C24 C25 C27 -178.8(4) . . . . ?
C31 C24 C25 C26 175.5(4) . . . . ?
N2 C24 C25 C26 1.4(7) . . . . ?
C24 C25 C27 C28 2.4(7) . . . . ?
C26 C25 C27 C28 -177.8(5) . . . . ?
C25 C27 C28 C30 0.8(7) . . . . ?
C25 C27 C28 C29 178.6(5) . . . . ?
C27 C28 C30 C31 -2.0(8) . . . . ?
C29 C28 C30 C31 -179.8(5) . . . . ?
C28 C30 C31 C24 -0.2(8) . . . . ?
C28 C30 C31 C32 179.7(5) . . . . ?
C25 C24 C31 C30 3.7(7) . . . . ?
N2 C24 C31 C30 177.8(4) . . . . ?
C25 C24 C31 C32 -176.2(5) . . . . ?
N2 C24 C31 C32 -2.0(7) . . . . ?
C21 N3 C33 C40 107.7(5) . . . . ?
C23 N3 C33 C40 -72.7(5) . . . . ?
C21 N3 C33 C34 -78.6(6) . . . . ?
C23 N3 C33 C34 101.0(5) . . . . ?
C40 C33 C34 C36 -2.5(7) . . . . ?
N3 C33 C34 C36 -176.0(4) . . . . ?
C40 C33 C34 C35 179.2(4) . . . . ?
N3 C33 C34 C35 5.7(7) . . . . ?
C33 C34 C36 C37 0.4(7) . . . . ?
C35 C34 C36 C37 178.8(5) . . . . ?
C34 C36 C37 C39 1.8(7) . . . . ?
C34 C36 C37 C38 -177.4(4) . . . . ?
C36 C37 C39 C40 -2.0(7) . . . . ?
C38 C37 C39 C40 177.2(4) . . . . ?
C34 C33 C40 C39 2.3(7) . . . . ?
N3 C33 C40 C39 175.8(4) . . . . ?
C34 C33 C40 C41 -176.5(4) . . . . ?
N3 C33 C40 C41 -3.0(7) . . . . ?
C37 C39 C40 C33 0.1(7) . . . . ?
C37 C39 C40 C41 178.9(4) . . . . ?
C59 N4 C51 B2 -0.9(8) . . . . ?
C52 N4 C51 B2 -177.4(5) . . . . ?
C59 N4 C51 C56 179.1(4) . . . . ?
C52 N4 C51 C56 2.6(5) . . . . ?
C71 B2 C51 N4 174.7(5) . . . . ?
Cl2 B2 C51 N4 -1.3(7) . . . . ?
C71 B2 C51 C56 -5.4(9) . . . . ?
Cl2 B2 C51 C56 178.6(4) . . . . ?
C51 N4 C52 C55 15.1(5) . . . . ?
C59 N4 C52 C55 -161.6(4) . . . . ?
C51 N4 C52 C53 133.6(4) . . . . ?
C59 N4 C52 C53 -43.1(6) . . . . ?
C51 N4 C52 C54 -105.3(5) . . . . ?
C59 N4 C52 C54 78.0(5) . . . . ?
N4 C52 C55 C56 -26.9(5) . . . . ?
C53 C52 C55 C56 -148.0(4) . . . . ?
C54 C52 C55 C56 93.4(5) . . . . ?
C52 C55 C56 C58 151.0(4) . . . . ?
C52 C55 C56 C57 -88.9(5) . . . . ?
C52 C55 C56 C51 29.4(5) . . . . ?
N4 C51 C56 C58 -138.2(4) . . . . ?
B2 C51 C56 C58 41.9(7) . . . . ?
N4 C51 C56 C55 -19.3(5) . . . . ?
B2 C51 C56 C55 160.8(5) . . . . ?
N4 C51 C56 C57 97.9(4) . . . . ?
B2 C51 C56 C57 -82.1(6) . . . . ?
C51 N4 C59 C67 90.4(6) . . . . ?
C52 N4 C59 C67 -93.2(5) . . . . ?
C51 N4 C59 C60 -88.9(6) . . . . ?
C52 N4 C59 C60 87.4(5) . . . . ?
C67 C59 C60 C64 2.3(7) . . . . ?
N4 C59 C60 C64 -178.4(4) . . . . ?
C67 C59 C60 C61 -173.2(4) . . . . ?
N4 C59 C60 C61 6.1(7) . . . . ?
C64 C60 C61 C63 -64.2(6) . . . . ?
C59 C60 C61 C63 111.3(5) . . . . ?
C64 C60 C61 C62 57.6(6) . . . . ?
C59 C60 C61 C62 -126.9(5) . . . . ?
C59 C60 C64 C65 -0.4(7) . . . . ?
C61 C60 C64 C65 175.3(4) . . . . ?
C60 C64 C65 C66 -1.0(7) . . . . ?
C64 C65 C66 C67 0.4(8) . . . . ?
C65 C66 C67 C59 1.4(7) . . . . ?
C65 C66 C67 C68 -174.8(5) . . . . ?
C60 C59 C67 C66 -2.7(7) . . . . ?
N4 C59 C67 C66 177.9(4) . . . . ?
C60 C59 C67 C68 173.3(5) . . . . ?
N4 C59 C67 C68 -6.0(7) . . . . ?
C66 C67 C68 C70 -61.3(6) . . . . ?
C59 C67 C68 C70 122.7(5) . . . . ?
C66 C67 C68 C69 60.4(6) . . . . ?
C59 C67 C68 C69 -115.6(5) . . . . ?
C73 N6 C71 N5 1.5(5) . . . . ?
C83 N6 C71 N5 -163.6(4) . . . . ?
C73 N6 C71 B2 177.6(5) . . . . ?
C83 N6 C71 B2 12.4(9) . . . . ?
C72 N5 C71 N6 -1.4(5) . . . . ?
C74 N5 C71 N6 178.0(4) . . . . ?
C72 N5 C71 B2 -177.8(5) . . . . ?
C74 N5 C71 B2 1.5(8) . . . . ?
C51 B2 C71 N6 57.4(9) . . . . ?
Cl2 B2 C71 N6 -126.1(5) . . . . ?
C51 B2 C71 N5 -127.3(6) . . . . ?
Cl2 B2 C71 N5 49.2(6) . . . . ?
C71 N5 C72 C73 0.7(6) . . . . ?
C74 N5 C72 C73 -178.7(4) . . . . ?
N5 C72 C73 N6 0.2(6) . . . . ?
C71 N6 C73 C72 -1.2(6) . . . . ?
C83 N6 C73 C72 165.9(4) . . . . ?
C72 N5 C74 C81 -98.9(5) . . . . ?
C71 N5 C74 C81 81.8(6) . . . . ?
C72 N5 C74 C75 73.0(5) . . . . ?
C71 N5 C74 C75 -106.3(5) . . . . ?
C81 C74 C75 C77 -2.0(7) . . . . ?
N5 C74 C75 C77 -173.8(4) . . . . ?
C81 C74 C75 C76 178.2(4) . . . . ?
N5 C74 C75 C76 6.4(7) . . . . ?
C74 C75 C77 C78 1.0(7) . . . . ?
C76 C75 C77 C78 -179.3(4) . . . . ?
C75 C77 C78 C80 0.5(7) . . . . ?
C75 C77 C78 C79 -179.3(4) . . . . ?
C77 C78 C80 C81 -1.0(7) . . . . ?
C79 C78 C80 C81 178.8(4) . . . . ?
C75 C74 C81 C80 1.6(7) . . . . ?
N5 C74 C81 C80 173.0(4) . . . . ?
C75 C74 C81 C82 180.0(4) . . . . ?
N5 C74 C81 C82 -8.6(6) . . . . ?
C78 C80 C81 C74 0.0(7) . . . . ?
C78 C80 C81 C82 -178.4(4) . . . . ?
C71 N6 C83 C84 59.2(7) . . . . ?
C73 N6 C83 C84 -105.2(5) . . . . ?
C71 N6 C83 C90 -128.3(5) . . . . ?
C73 N6 C83 C90 67.2(6) . . . . ?
C90 C83 C84 C86 4.4(7) . . . . ?
N6 C83 C84 C86 176.7(4) . . . . ?
C90 C83 C84 C85 -170.9(5) . . . . ?
N6 C83 C84 C85 1.3(7) . . . . ?
C83 C84 C86 C87 -3.1(7) . . . . ?
C85 C84 C86 C87 172.4(5) . . . . ?
C84 C86 C87 C89 0.4(7) . . . . ?
C84 C86 C87 C88 -177.5(5) . . . . ?
C86 C87 C89 C90 1.1(7) . . . . ?
C88 C87 C89 C90 179.1(5) . . . . ?
C87 C89 C90 C83 0.2(7) . . . . ?
C87 C89 C90 C91 179.3(5) . . . . ?
C84 C83 C90 C89 -3.0(7) . . . . ?
N6 C83 C90 C89 -175.3(4) . . . . ?
C84 C83 C90 C91 177.9(5) . . . . ?
N6 C83 C90 C91 5.6(7) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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 1893542'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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 H62 B Cl N2, C7 H8'
_chemical_formula_sum            'C47 H70 B Cl N2'
_chemical_formula_weight         709.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.9399(13)
_cell_length_b                   14.8972(14)
_cell_length_c                   21.640(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.624(3)
_cell_angle_gamma                90
_cell_volume                     4124.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    4380
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.34


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_T_max  1.0000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -1.00 2.00 0.0310
2.00 -1.00 1.00 0.0150
1.00 -1.00 1.00 0.0270
0.00 1.00 -1.00 0.0890
0.00 -1.00 1.00 0.0670
1.00 -2.00 1.00 0.0360
0.00 -2.00 1.00 0.0650
-2.00 1.00 2.00 0.1590
2.00 -1.00 -2.00 0.0100
1.00 2.00 -2.00 0.0580
-1.00 -2.00 2.00 0.0970
-1.00 -1.00 2.00 0.1130
0.00 1.00 1.00 0.1340
0.00 -1.00 -1.00 0.0270
-1.00 -2.00 -1.00 0.0550
0.00 0.00 -1.00 0.0010
0.00 0.00 1.00 0.1060
-2.00 -1.00 -2.00 0.0710
-2.00 2.00 -1.00 0.1200
-1.00 2.00 1.00 0.1230
1.00 1.00 1.00 0.0720

_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            20660
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         26.071
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4085
_reflns_number_gt                3003
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+4.3455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4085
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cl1 Cl 0.5000 0.18676(4) 0.2500 0.01616(15) Uani 1 2 d S T P . .
N1 N 0.49777(10) 0.30324(9) 0.36928(7) 0.0129(3) Uani 1 1 d . . . . .
B1 B 0.5000 0.31046(19) 0.2500 0.0147(6) Uani 1 2 d S T P . .
C1 C 0.48663(12) 0.35065(11) 0.31338(8) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.43693(13) 0.44237(12) 0.32686(8) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.33634(14) 0.45884(13) 0.28079(9) 0.0235(4) Uani 1 1 d . . . . .
H3A H 0.3054 0.5162 0.2905 0.035 Uiso 1 1 calc R U . . .
H3B H 0.2866 0.4102 0.2844 0.035 Uiso 1 1 calc R U . . .
H3C H 0.3528 0.4606 0.2381 0.035 Uiso 1 1 calc R U . . .
C5 C 0.40732(14) 0.42934(12) 0.39210(8) 0.0186(4) Uani 1 1 d . . . . .
H5A H 0.4141 0.4866 0.4155 0.022 Uiso 1 1 calc R U . . .
H5B H 0.3342 0.4081 0.3891 0.022 Uiso 1 1 calc R U . . .
C4 C 0.50967(15) 0.52491(13) 0.33018(9) 0.0252(5) Uani 1 1 d . . . . .
H4A H 0.4706 0.5788 0.3384 0.038 Uiso 1 1 calc R U . . .
H4B H 0.5362 0.5318 0.2903 0.038 Uiso 1 1 calc R U . . .
H4C H 0.5685 0.5165 0.3639 0.038 Uiso 1 1 calc R U . . .
C7 C 0.43249(15) 0.31148(13) 0.47505(9) 0.0238(4) Uani 1 1 d . . . . .
H7A H 0.4276 0.3526 0.5098 0.036 Uiso 1 1 calc R U . . .
H7B H 0.4759 0.2598 0.4902 0.036 Uiso 1 1 calc R U . . .
H7C H 0.3624 0.2907 0.4574 0.036 Uiso 1 1 calc R U . . .
C6 C 0.48170(13) 0.36013(12) 0.42467(8) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.55143(13) 0.21864(11) 0.38355(8) 0.0131(4) Uani 1 1 d . . . . .
C8 C 0.58668(14) 0.39740(13) 0.45698(9) 0.0230(4) Uani 1 1 d . . . . .
H8A H 0.5742 0.4415 0.4886 0.034 Uiso 1 1 calc R U . . .
H8B H 0.6234 0.4263 0.4259 0.034 Uiso 1 1 calc R U . . .
H8C H 0.6294 0.3482 0.4771 0.034 Uiso 1 1 calc R U . . .
C10 C 0.49322(13) 0.14344(12) 0.39839(8) 0.0155(4) Uani 1 1 d . . . . .
C11 C 0.37386(13) 0.14104(13) 0.38975(9) 0.0195(4) Uani 1 1 d . . . . .
H11 H 0.3475 0.2035 0.3809 0.023 Uiso 1 1 calc R U . . .
C12 C 0.32857(15) 0.08116(14) 0.33460(9) 0.0254(5) Uani 1 1 d . . . . .
H12A H 0.2521 0.0824 0.3298 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3532 0.0194 0.3425 0.038 Uiso 1 1 calc R U . . .
H12C H 0.3515 0.1034 0.2962 0.038 Uiso 1 1 calc R U . . .
C13 C 0.33170(15) 0.10711(14) 0.44816(10) 0.0275(5) Uani 1 1 d . . . . .
H13A H 0.2560 0.1169 0.4432 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3656 0.1399 0.4849 0.041 Uiso 1 1 calc R U . . .
H13C H 0.3465 0.0428 0.4536 0.041 Uiso 1 1 calc R U . . .
C14 C 0.54695(14) 0.06548(12) 0.41802(8) 0.0195(4) Uani 1 1 d . . . . .
H14 H 0.5091 0.0150 0.4295 0.023 Uiso 1 1 calc R U . . .
C15 C 0.65407(14) 0.05940(13) 0.42131(9) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.6895 0.0056 0.4353 0.025 Uiso 1 1 calc R U . . .
C16 C 0.70913(14) 0.13197(12) 0.40413(8) 0.0181(4) Uani 1 1 d . . . . .
H16 H 0.7825 0.1267 0.4050 0.022 Uiso 1 1 calc R U . . .
C17 C 0.66023(13) 0.21287(12) 0.38544(8) 0.0145(4) Uani 1 1 d . . . . .
C18 C 0.72786(13) 0.28746(12) 0.36483(9) 0.0174(4) Uani 1 1 d . . . . .
H18 H 0.6834 0.3423 0.3561 0.021 Uiso 1 1 calc R U . . .
C19 C 0.82083(14) 0.31127(14) 0.41497(9) 0.0243(4) Uani 1 1 d . . . . .
H19A H 0.8572 0.3637 0.4014 0.036 Uiso 1 1 calc R U . . .
H19B H 0.8691 0.2603 0.4211 0.036 Uiso 1 1 calc R U . . .
H19C H 0.7954 0.3250 0.4544 0.036 Uiso 1 1 calc R U . . .
C20 C 0.76849(14) 0.26101(13) 0.30456(9) 0.0222(4) Uani 1 1 d . . . . .
H20A H 0.8109 0.3100 0.2915 0.033 Uiso 1 1 calc R U . . .
H20B H 0.7092 0.2494 0.2717 0.033 Uiso 1 1 calc R U . . .
H20C H 0.8114 0.2067 0.3119 0.033 Uiso 1 1 calc R U . . .
C21 C 1.1010(4) 0.2955(3) 0.3515(2) 0.0373(11) Uani 0.5 1 d . . P A -1
H21A H 1.1175 0.3499 0.3765 0.056 Uiso 0.5 1 calc R U P A -1
H21B H 1.1660 0.2663 0.3443 0.056 Uiso 0.5 1 calc R U P A -1
H21C H 1.0608 0.2542 0.3740 0.056 Uiso 0.5 1 calc R U P A -1
C22 C 1.0377(3) 0.3200(4) 0.2900(2) 0.0242(10) Uani 0.5 1 d . . P A -1
C23 C 1.002(3) 0.2533(2) 0.248(2) 0.024(2) Uani 0.5 1 d . . P A -1
H23 H 1.0173 0.1923 0.2581 0.028 Uiso 0.5 1 calc R U P A -1
C24 C 0.9425(4) 0.2748(4) 0.1908(3) 0.0258(10) Uani 0.5 1 d . . P A -1
H24 H 0.9158 0.2284 0.1627 0.031 Uiso 0.5 1 calc R U P A -1
C25 C 0.9226(3) 0.3632(3) 0.1749(2) 0.0285(10) Uani 0.5 1 d . . P A -1
H25 H 0.8824 0.3780 0.1358 0.034 Uiso 0.5 1 calc R U P A -1
C26 C 0.9615(12) 0.4303(8) 0.2160(7) 0.028(2) Uani 0.5 1 d . . P A -1
H26 H 0.9491 0.4914 0.2048 0.034 Uiso 0.5 1 calc R U P A -1
C27 C 1.0185(12) 0.4085(7) 0.2735(8) 0.029(2) Uani 0.5 1 d . . P A -1
H27 H 1.0444 0.4549 0.3018 0.035 Uiso 0.5 1 calc R U P A -1


_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
Cl1 B1 1.843(3) . ?
N1 C1 1.389(2) . ?
N1 C9 1.450(2) . ?
N1 C6 1.507(2) . ?
B1 C1 1.530(2) . ?
B1 C1 1.530(2) 2_655 ?
C1 C2 1.556(2) . ?
C2 C5 1.530(3) . ?
C2 C3 1.536(2) . ?
C2 C4 1.544(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.511(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C6 1.526(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C8 1.535(2) . ?
C9 C17 1.405(2) . ?
C9 C10 1.414(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C14 1.387(3) . ?
C10 C11 1.528(2) . ?
C11 C12 1.534(3) . ?
C11 C13 1.536(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 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.522(2) . ?
C18 C20 1.529(3) . ?
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 1.500(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.379(15) . ?
C22 C23 1.38(3) . ?
C23 C24 1.39(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 127.67(14) . . ?
C1 N1 C6 113.44(14) . . ?
C9 N1 C6 115.98(13) . . ?
C1 B1 C1 133.9(2) . 2_655 ?
C1 B1 Cl1 113.04(12) . . ?
C1 B1 Cl1 113.03(12) 2_655 . ?
N1 C1 B1 124.80(16) . . ?
N1 C1 C2 105.96(14) . . ?
B1 C1 C2 128.10(16) . . ?
C5 C2 C3 108.31(15) . . ?
C5 C2 C4 107.06(15) . . ?
C3 C2 C4 110.76(15) . . ?
C5 C2 C1 103.25(14) . . ?
C3 C2 C1 110.64(14) . . ?
C4 C2 C1 116.22(15) . . ?
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 . . ?
C6 C5 C2 106.67(14) . . ?
C6 C5 H5A 110.4 . . ?
C2 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C2 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
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 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 . . ?
N1 C6 C5 99.61(13) . . ?
N1 C6 C7 115.04(15) . . ?
C5 C6 C7 110.64(15) . . ?
N1 C6 C8 110.32(14) . . ?
C5 C6 C8 115.08(15) . . ?
C7 C6 C8 106.37(15) . . ?
C17 C9 C10 120.71(16) . . ?
C17 C9 N1 120.35(15) . . ?
C10 C9 N1 118.87(15) . . ?
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 . . ?
C14 C10 C9 118.26(16) . . ?
C14 C10 C11 117.97(16) . . ?
C9 C10 C11 123.64(16) . . ?
C10 C11 C12 111.71(15) . . ?
C10 C11 C13 112.60(15) . . ?
C12 C11 C13 107.91(15) . . ?
C10 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
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 121.61(17) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C16 C15 C14 119.41(17) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.82(16) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C9 118.10(16) . . ?
C16 C17 C18 117.44(15) . . ?
C9 C17 C18 124.37(15) . . ?
C17 C18 C20 110.38(15) . . ?
C17 C18 C19 112.66(15) . . ?
C20 C18 C19 109.21(15) . . ?
C17 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
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 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.2(13) . . ?
C27 C22 C21 121.0(7) . . ?
C23 C22 C21 119.8(13) . . ?
C22 C23 C24 120.5(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.2(10) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.4(8) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 B1 19.4(2) . . . . ?
C6 N1 C1 B1 179.15(12) . . . . ?
C9 N1 C1 C2 -171.97(15) . . . . ?
C6 N1 C1 C2 -12.25(17) . . . . ?
C1 B1 C1 N1 -165.49(16) 2_655 . . . ?
Cl1 B1 C1 N1 14.51(16) . . . . ?
C1 B1 C1 C2 28.48(14) 2_655 . . . ?
Cl1 B1 C1 C2 -151.52(14) . . . . ?
N1 C1 C2 C5 -9.34(17) . . . . ?
B1 C1 C2 C5 158.76(15) . . . . ?
N1 C1 C2 C3 -125.03(16) . . . . ?
B1 C1 C2 C3 43.1(2) . . . . ?
N1 C1 C2 C4 107.53(17) . . . . ?
B1 C1 C2 C4 -84.4(2) . . . . ?
C3 C2 C5 C6 144.48(15) . . . . ?
C4 C2 C5 C6 -96.04(17) . . . . ?
C1 C2 C5 C6 27.13(18) . . . . ?
C1 N1 C6 C5 28.50(17) . . . . ?
C9 N1 C6 C5 -169.27(14) . . . . ?
C1 N1 C6 C7 146.77(15) . . . . ?
C9 N1 C6 C7 -50.99(19) . . . . ?
C1 N1 C6 C8 -92.91(17) . . . . ?
C9 N1 C6 C8 69.33(19) . . . . ?
C2 C5 C6 N1 -32.81(17) . . . . ?
C2 C5 C6 C7 -154.31(15) . . . . ?
C2 C5 C6 C8 85.10(18) . . . . ?
C1 N1 C9 C17 65.8(2) . . . . ?
C6 N1 C9 C17 -93.46(19) . . . . ?
C1 N1 C9 C10 -117.15(19) . . . . ?
C6 N1 C9 C10 83.56(19) . . . . ?
C17 C9 C10 C14 3.4(3) . . . . ?
N1 C9 C10 C14 -173.64(15) . . . . ?
C17 C9 C10 C11 -172.26(16) . . . . ?
N1 C9 C10 C11 10.7(3) . . . . ?
C14 C10 C11 C12 -68.1(2) . . . . ?
C9 C10 C11 C12 107.6(2) . . . . ?
C14 C10 C11 C13 53.6(2) . . . . ?
C9 C10 C11 C13 -130.80(18) . . . . ?
C9 C10 C14 C15 -2.1(3) . . . . ?
C11 C10 C14 C15 173.80(17) . . . . ?
C10 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 2.2(3) . . . . ?
C15 C16 C17 C9 -0.9(3) . . . . ?
C15 C16 C17 C18 -177.50(17) . . . . ?
C10 C9 C17 C16 -1.9(3) . . . . ?
N1 C9 C17 C16 175.07(15) . . . . ?
C10 C9 C17 C18 174.39(16) . . . . ?
N1 C9 C17 C18 -8.6(3) . . . . ?
C16 C17 C18 C20 66.2(2) . . . . ?
C9 C17 C18 C20 -110.07(19) . . . . ?
C16 C17 C18 C19 -56.1(2) . . . . ?
C9 C17 C18 C19 127.55(18) . . . . ?
C27 C22 C23 C24 -3(4) . . . . ?
C21 C22 C23 C24 180(2) . . . . ?
C22 C23 C24 C25 2(4) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 -1.2(11) . . . . ?
C23 C22 C27 C26 1(2) . . . . ?
C21 C22 C27 C26 178.8(4) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1893545'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         'C23 H40 B Cl N P'
_chemical_formula_sum            'C23 H40 B Cl N P'
_chemical_formula_weight         407.79

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5037(5)
_cell_length_b                   10.6623(5)
_cell_length_c                   14.1920(6)
_cell_angle_alpha                109.040(2)
_cell_angle_beta                 92.350(3)
_cell_angle_gamma                116.165(2)
_cell_volume                     1190.80(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8133
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.89
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CCD area detector (Photon)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            20281
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5655
_reflns_number_gt                4442
_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       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
; 
one reflection affected by beamstop omitted
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.3402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5655
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Cl1 Cl 0.75585(5) 0.58561(4) 0.44499(3) 0.02217(11) Uani 1 1 d . . . . .
P1 P 0.69999(5) 0.29857(4) 0.46767(3) 0.01544(11) Uani 1 1 d . . . . .
N1 N 0.73566(15) 0.42464(13) 0.20180(9) 0.0118(3) Uani 1 1 d . . . . .
C1 C 0.72655(17) 0.34062(16) 0.26401(11) 0.0119(3) Uani 1 1 d . . . . .
C2 C 0.77804(19) 0.36212(17) 0.10379(11) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.7000(2) 0.37703(18) 0.01487(12) 0.0184(3) Uani 1 1 d . . . . .
H3A H 0.7264 0.3289 -0.0482 0.028 Uiso 1 1 calc R U . . .
H3B H 0.7403 0.4844 0.0280 0.028 Uiso 1 1 calc R U . . .
H3C H 0.5832 0.3274 0.0077 0.028 Uiso 1 1 calc R U . . .
C4 C 0.96070(19) 0.43920(18) 0.11445(12) 0.0179(3) Uani 1 1 d . . . . .
H4A H 0.9880 0.3782 0.0578 0.027 Uiso 1 1 calc R U . . .
H4B H 1.0125 0.4486 0.1794 0.027 Uiso 1 1 calc R U . . .
H4C H 0.9984 0.5400 0.1130 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7096(2) 0.19550(17) 0.08847(11) 0.0166(3) Uani 1 1 d . . . . .
H5A H 0.7730 0.1523 0.0501 0.020 Uiso 1 1 calc R U . . .
H5B H 0.5967 0.1364 0.0498 0.020 Uiso 1 1 calc R U . . .
C6 C 0.71960(18) 0.19047(16) 0.19569(11) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.5698(2) 0.04906(17) 0.19382(12) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.5691 -0.0422 0.1470 0.028 Uiso 1 1 calc R U . . .
H7B H 0.4728 0.0515 0.1707 0.028 Uiso 1 1 calc R U . . .
H7C H 0.5722 0.0480 0.2626 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8695(2) 0.18014(18) 0.22622(12) 0.0185(3) Uani 1 1 d . . . . .
H8A H 0.8594 0.0836 0.1807 0.028 Uiso 1 1 calc R U . . .
H8B H 0.8802 0.1865 0.2968 0.028 Uiso 1 1 calc R U . . .
H8C H 0.9647 0.2637 0.2206 0.028 Uiso 1 1 calc R U . . .
C9 C 0.65645(18) 0.51410(16) 0.21115(11) 0.0129(3) Uani 1 1 d . . . . .
C10 C 0.74723(19) 0.67124(16) 0.23595(11) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.92958(19) 0.75553(17) 0.26056(12) 0.0179(3) Uani 1 1 d . . . . .
H11 H 0.9684 0.6844 0.2660 0.021 Uiso 1 1 calc R U . . .
C12 C 0.9948(2) 0.80865(19) 0.17542(14) 0.0246(4) Uani 1 1 d . . . . .
H12A H 1.1117 0.8501 0.1887 0.037 Uiso 1 1 calc R U . . .
H12B H 0.9684 0.8871 0.1738 0.037 Uiso 1 1 calc R U . . .
H12C H 0.9460 0.7227 0.1095 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9982(2) 0.89213(18) 0.36225(14) 0.0251(4) Uani 1 1 d . . . . .
H13A H 1.1156 0.9384 0.3780 0.038 Uiso 1 1 calc R U . . .
H13B H 0.9558 0.8590 0.4166 0.038 Uiso 1 1 calc R U . . .
H13C H 0.9672 0.9664 0.3572 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6667(2) 0.75473(17) 0.23957(12) 0.0170(3) Uani 1 1 d . . . . .
H14 H 0.7272 0.8600 0.2541 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5018(2) 0.68792(18) 0.22258(12) 0.0184(3) Uani 1 1 d . . . . .
H15 H 0.4493 0.7469 0.2266 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4132(2) 0.53412(18) 0.19956(12) 0.0182(3) Uani 1 1 d . . . . .
H16 H 0.2994 0.4883 0.1885 0.022 Uiso 1 1 calc R U . . .
C17 C 0.48735(19) 0.44517(17) 0.19234(11) 0.0150(3) Uani 1 1 d . . . . .
C18 C 0.38146(19) 0.27683(18) 0.16389(13) 0.0210(3) Uani 1 1 d . . . . .
H18 H 0.4518 0.2284 0.1508 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2511(2) 0.2021(2) 0.06670(15) 0.0313(4) Uani 1 1 d . . . . .
H19A H 0.1926 0.0925 0.0488 0.047 Uiso 1 1 calc R U . . .
H19B H 0.3010 0.2229 0.0106 0.047 Uiso 1 1 calc R U . . .
H19C H 0.1763 0.2431 0.0784 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3062(2) 0.2466(2) 0.25284(15) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.2515 0.1375 0.2371 0.041 Uiso 1 1 calc R U . . .
H20B H 0.2284 0.2841 0.2632 0.041 Uiso 1 1 calc R U . . .
H20C H 0.3905 0.2988 0.3151 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8096(2) 0.4340(2) 0.59455(13) 0.0280(4) Uani 1 1 d . . . . .
H21A H 0.7871 0.3826 0.6425 0.042 Uiso 1 1 calc R U . . .
H21B H 0.7765 0.5122 0.6143 0.042 Uiso 1 1 calc R U . . .
H21C H 0.9250 0.4808 0.5960 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7627(3) 0.1578(2) 0.45651(14) 0.0293(4) Uani 1 1 d . . . . .
H22A H 0.7388 0.1231 0.5128 0.044 Uiso 1 1 calc R U . . .
H22B H 0.8785 0.2023 0.4594 0.044 Uiso 1 1 calc R U . . .
H22C H 0.7048 0.0717 0.3913 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4940(2) 0.2124(2) 0.47992(16) 0.0333(5) Uani 1 1 d . . . . .
H23A H 0.4858 0.1710 0.5330 0.050 Uiso 1 1 calc R U . . .
H23B H 0.4263 0.1306 0.4147 0.050 Uiso 1 1 calc R U . . .
H23C H 0.4580 0.2886 0.4987 0.050 Uiso 1 1 calc R U . . .
B1 B 0.7329(2) 0.39594(19) 0.37270(13) 0.0142(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
Cl1 B1 1.8516(17) . ?
P1 C21 1.7989(18) . ?
P1 C23 1.8034(18) . ?
P1 C22 1.8102(18) . ?
P1 B1 1.9114(17) . ?
N1 C1 1.4294(18) . ?
N1 C9 1.4329(18) . ?
N1 C2 1.4897(18) . ?
C1 B1 1.449(2) . ?
C1 C6 1.548(2) . ?
C2 C3 1.525(2) . ?
C2 C5 1.531(2) . ?
C2 C4 1.533(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 1.541(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.532(2) . ?
C6 C7 1.542(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 1.410(2) . ?
C9 C10 1.411(2) . ?
C10 C14 1.398(2) . ?
C10 C11 1.518(2) . ?
C11 C13 1.531(2) . ?
C11 C12 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 1.376(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.516(2) . ?
C18 C19 1.531(2) . ?
C18 C20 1.531(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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C23 104.09(9) . . ?
C21 P1 C22 100.65(9) . . ?
C23 P1 C22 105.07(10) . . ?
C21 P1 B1 110.77(8) . . ?
C23 P1 B1 113.07(8) . . ?
C22 P1 B1 121.28(8) . . ?
C1 N1 C9 123.86(12) . . ?
C1 N1 C2 111.09(11) . . ?
C9 N1 C2 120.95(11) . . ?
N1 C1 B1 124.03(13) . . ?
N1 C1 C6 107.71(11) . . ?
B1 C1 C6 128.16(13) . . ?
N1 C2 C3 112.81(12) . . ?
N1 C2 C5 101.69(11) . . ?
C3 C2 C5 110.61(13) . . ?
N1 C2 C4 110.70(12) . . ?
C3 C2 C4 109.38(12) . . ?
C5 C2 C4 111.50(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 106.79(12) . . ?
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 . . ?
C8 C6 C5 110.07(12) . . ?
C8 C6 C7 108.68(12) . . ?
C5 C6 C7 108.95(12) . . ?
C8 C6 C1 112.66(12) . . ?
C5 C6 C1 103.21(11) . . ?
C7 C6 C1 113.10(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 119.57(13) . . ?
C17 C9 N1 120.34(13) . . ?
C10 C9 N1 120.06(13) . . ?
C14 C10 C9 118.96(14) . . ?
C14 C10 C11 117.93(13) . . ?
C9 C10 C11 123.11(13) . . ?
C10 C11 C13 112.01(13) . . ?
C10 C11 C12 111.35(13) . . ?
C13 C11 C12 109.17(13) . . ?
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 121.49(14) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C14 C15 C16 119.41(14) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 121.33(15) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C9 119.21(14) . . ?
C16 C17 C18 118.08(14) . . ?
C9 C17 C18 122.71(13) . . ?
C17 C18 C19 113.07(14) . . ?
C17 C18 C20 110.59(14) . . ?
C19 C18 C20 110.44(14) . . ?
C17 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
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 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 B1 Cl1 122.64(12) . . ?
C1 B1 P1 131.54(12) . . ?
Cl1 B1 P1 105.52(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 B1 -40.8(2) . . . . ?
C2 N1 C1 B1 161.91(14) . . . . ?
C9 N1 C1 C6 142.52(13) . . . . ?
C2 N1 C1 C6 -14.79(16) . . . . ?
C1 N1 C2 C3 146.71(13) . . . . ?
C9 N1 C2 C3 -11.36(19) . . . . ?
C1 N1 C2 C5 28.22(15) . . . . ?
C9 N1 C2 C5 -129.84(13) . . . . ?
C1 N1 C2 C4 -90.36(14) . . . . ?
C9 N1 C2 C4 111.58(15) . . . . ?
N1 C2 C5 C6 -30.54(15) . . . . ?
C3 C2 C5 C6 -150.59(13) . . . . ?
C4 C2 C5 C6 87.46(14) . . . . ?
C2 C5 C6 C8 -98.03(14) . . . . ?
C2 C5 C6 C7 142.89(13) . . . . ?
C2 C5 C6 C1 22.44(15) . . . . ?
N1 C1 C6 C8 113.50(14) . . . . ?
B1 C1 C6 C8 -63.0(2) . . . . ?
N1 C1 C6 C5 -5.18(15) . . . . ?
B1 C1 C6 C5 178.29(15) . . . . ?
N1 C1 C6 C7 -122.75(13) . . . . ?
B1 C1 C6 C7 60.7(2) . . . . ?
C1 N1 C9 C17 -62.94(19) . . . . ?
C2 N1 C9 C17 92.24(17) . . . . ?
C1 N1 C9 C10 119.19(16) . . . . ?
C2 N1 C9 C10 -85.63(17) . . . . ?
C17 C9 C10 C14 -1.1(2) . . . . ?
N1 C9 C10 C14 176.81(13) . . . . ?
C17 C9 C10 C11 178.05(13) . . . . ?
N1 C9 C10 C11 -4.1(2) . . . . ?
C14 C10 C11 C13 51.85(18) . . . . ?
C9 C10 C11 C13 -127.29(15) . . . . ?
C14 C10 C11 C12 -70.72(18) . . . . ?
C9 C10 C11 C12 110.15(16) . . . . ?
C9 C10 C14 C15 2.0(2) . . . . ?
C11 C10 C14 C15 -177.17(14) . . . . ?
C10 C14 C15 C16 -1.2(2) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C9 1.4(2) . . . . ?
C15 C16 C17 C18 -178.32(15) . . . . ?
C10 C9 C17 C16 -0.6(2) . . . . ?
N1 C9 C17 C16 -178.47(13) . . . . ?
C10 C9 C17 C18 179.15(14) . . . . ?
N1 C9 C17 C18 1.3(2) . . . . ?
C16 C17 C18 C19 52.3(2) . . . . ?
C9 C17 C18 C19 -127.47(16) . . . . ?
C16 C17 C18 C20 -72.16(18) . . . . ?
C9 C17 C18 C20 108.10(17) . . . . ?
N1 C1 B1 Cl1 -0.6(2) . . . . ?
C6 C1 B1 Cl1 175.37(12) . . . . ?
N1 C1 B1 P1 172.17(12) . . . . ?
C6 C1 B1 P1 -11.8(3) . . . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_MeAr250_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1893548'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H43 B Cl N3'
_chemical_formula_sum            'C27 H43 B Cl N3'
_chemical_formula_weight         455.90

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.1055(16)
_cell_length_b                   10.5101(19)
_cell_length_c                   13.919(3)
_cell_angle_alpha                87.330(4)
_cell_angle_beta                 88.935(4)
_cell_angle_gamma                77.336(5)
_cell_volume                     1298.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3137
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.40


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -2.00 0.0820
1.00 1.00 2.00 0.0530
-1.00 -2.00 2.00 0.1440
0.00 -1.00 2.00 0.0970
1.00 0.00 2.00 0.0390
1.00 -1.00 2.00 0.0560
-1.00 0.00 -1.00 0.0350
1.00 0.00 1.00 0.0150
2.00 0.00 1.00 0.0090
2.00 -2.00 1.00 0.0550
1.00 0.00 0.00 0.0340
-2.00 1.00 1.00 0.0860
2.00 1.00 -1.00 0.0370
-2.00 -1.00 1.00 0.1150
-1.00 0.00 1.00 0.0950
-1.00 1.00 2.00 0.0910

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            21813
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         27.188
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5759
_reflns_number_gt                4110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.3624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5759
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Cl1 Cl 0.53631(6) 0.60986(5) 0.33417(4) 0.01704(14) Uani 1 1 d . . . . .
N1 N 0.19678(18) 0.64960(15) 0.21284(11) 0.0110(4) Uani 1 1 d . . . . .
N2 N 0.66185(19) 0.30159(16) 0.23120(12) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.52707(19) 0.25374(16) 0.34937(11) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.2991(2) 0.52588(18) 0.22716(14) 0.0112(4) Uani 1 1 d . . . . .
C2 C 0.0624(2) 0.6471(2) 0.15553(14) 0.0138(4) Uani 1 1 d . . . . .
C3 C 0.0275(2) 0.7587(2) 0.07901(15) 0.0193(5) Uani 1 1 d . . . . .
H3A H -0.059614 0.750228 0.041501 0.029 Uiso 1 1 calc R U . . .
H3B H 0.114836 0.754960 0.036176 0.029 Uiso 1 1 calc R U . . .
H3C H 0.004889 0.842475 0.110369 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0816(2) 0.6547(2) 0.21622(15) 0.0193(5) Uani 1 1 d . . . . .
H4A H -0.164797 0.647676 0.174511 0.029 Uiso 1 1 calc R U . . .
H4B H -0.106401 0.738207 0.247797 0.029 Uiso 1 1 calc R U . . .
H4C H -0.065638 0.582902 0.265088 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1134(2) 0.5161(2) 0.10836(14) 0.0154(4) Uani 1 1 d . . . . .
H5A H 0.160193 0.528628 0.044853 0.018 Uiso 1 1 calc R U . . .
H5AB H 0.026092 0.476246 0.098867 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2281(2) 0.42729(19) 0.17538(15) 0.0147(4) Uani 1 1 d . . . . .
C7 C 0.3391(2) 0.3324(2) 0.11277(16) 0.0225(5) Uani 1 1 d . . . . .
H7A H 0.282696 0.286646 0.072049 0.034 Uiso 1 1 calc R U . . .
H7B H 0.406814 0.268665 0.154395 0.034 Uiso 1 1 calc R U . . .
H7C H 0.398208 0.381541 0.072119 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1512(2) 0.3451(2) 0.24563(16) 0.0205(5) Uani 1 1 d . . . . .
H8A H 0.096347 0.292946 0.209351 0.031 Uiso 1 1 calc R U . . .
H8B H 0.080532 0.402998 0.286893 0.031 Uiso 1 1 calc R U . . .
H8C H 0.227419 0.287038 0.285531 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2031(2) 0.76250(19) 0.26490(14) 0.0115(4) Uani 1 1 d . . . . .
C10 C 0.2646(2) 0.86257(19) 0.21962(14) 0.0139(4) Uani 1 1 d . . . . .
C11 C 0.3474(2) 0.8466(2) 0.12304(15) 0.0179(5) Uani 1 1 d . . . . .
H11 H 0.336765 0.762236 0.096709 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5153(3) 0.8413(2) 0.13699(17) 0.0261(5) Uani 1 1 d . . . . .
H12A H 0.568434 0.826208 0.075284 0.039 Uiso 1 1 calc R U . . .
H12B H 0.556826 0.769954 0.183326 0.039 Uiso 1 1 calc R U . . .
H12C H 0.528012 0.924194 0.161277 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2841(3) 0.9570(2) 0.04946(16) 0.0249(5) Uani 1 1 d . . . . .
H13A H 0.335317 0.938900 -0.012561 0.037 Uiso 1 1 calc R U . . .
H13B H 0.300547 1.039762 0.071895 0.037 Uiso 1 1 calc R U . . .
H13C H 0.175974 0.963008 0.041962 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2576(2) 0.9776(2) 0.26696(15) 0.0159(4) Uani 1 1 d . . . . .
H14 H 0.296563 1.045935 0.236163 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1950(2) 0.9941(2) 0.35793(15) 0.0178(5) Uani 1 1 d . . . . .
H15 H 0.187219 1.074472 0.388308 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1439(2) 0.8930(2) 0.40432(15) 0.0171(5) Uani 1 1 d . . . . .
H16 H 0.103929 0.903959 0.467677 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1494(2) 0.77534(19) 0.36073(14) 0.0124(4) Uani 1 1 d . . . . .
C18 C 0.1057(2) 0.6643(2) 0.42090(14) 0.0142(4) Uani 1 1 d . . . . .
H18 H 0.112546 0.588432 0.379039 0.017 Uiso 1 1 calc R U . . .
C19 C -0.0540(2) 0.6994(2) 0.46259(15) 0.0196(5) Uani 1 1 d . . . . .
H19A H -0.073792 0.625190 0.502043 0.029 Uiso 1 1 calc R U . . .
H19B H -0.126560 0.720101 0.409998 0.029 Uiso 1 1 calc R U . . .
H19C H -0.063788 0.775296 0.502437 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2175(2) 0.6224(2) 0.50382(15) 0.0189(5) Uani 1 1 d . . . . .
H20A H 0.194716 0.546043 0.539126 0.028 Uiso 1 1 calc R U . . .
H20B H 0.208941 0.694210 0.547452 0.028 Uiso 1 1 calc R U . . .
H20C H 0.320224 0.600039 0.477742 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5410(2) 0.35184(19) 0.28630(14) 0.0127(4) Uani 1 1 d . . . . .
C22 C 0.7147(2) 0.3736(2) 0.15053(16) 0.0220(5) Uani 1 1 d . . . . .
H22A H 0.820111 0.376634 0.160534 0.033 Uiso 1 1 calc R U . . .
H22B H 0.653205 0.462754 0.146004 0.033 Uiso 1 1 calc R U . . .
H22C H 0.706264 0.329981 0.090827 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8543(2) 0.0915(2) 0.20924(17) 0.0241(5) Uani 1 1 d . . . . .
H23A H 0.881208 0.005091 0.241900 0.036 Uiso 1 1 calc R U . . .
H23B H 0.939422 0.134388 0.211458 0.036 Uiso 1 1 calc R U . . .
H23C H 0.829489 0.082212 0.142087 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7212(2) 0.1722(2) 0.25842(15) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.6358(2) 0.1415(2) 0.33259(14) 0.0152(4) Uani 1 1 d . . . . .
C26 C 0.6434(3) 0.0164(2) 0.38889(16) 0.0241(5) Uani 1 1 d . . . . .
H26A H 0.733712 -0.047269 0.369889 0.036 Uiso 1 1 calc R U . . .
H26B H 0.553818 -0.017289 0.376206 0.036 Uiso 1 1 calc R U . . .
H26C H 0.647849 0.031317 0.457650 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4243(2) 0.2679(2) 0.43199(14) 0.0194(5) Uani 1 1 d . . . . .
H27A H 0.364623 0.200849 0.431759 0.029 Uiso 1 1 calc R U . . .
H27B H 0.356947 0.354581 0.428136 0.029 Uiso 1 1 calc R U . . .
H27C H 0.482414 0.257828 0.491476 0.029 Uiso 1 1 calc R U . . .
B1 B 0.4404(3) 0.4946(2) 0.27708(16) 0.0125(5) 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
Cl1 B1 1.855(2) . ?
N1 C9 1.431(2) . ?
N1 C1 1.432(2) . ?
N1 C2 1.479(2) . ?
N2 C21 1.352(2) . ?
N2 C24 1.387(3) . ?
N2 C22 1.458(3) . ?
N3 C21 1.349(3) . ?
N3 C25 1.389(2) . ?
N3 C27 1.461(3) . ?
C1 B1 1.440(3) . ?
C1 C6 1.546(3) . ?
C2 C5 1.528(3) . ?
C2 C3 1.531(3) . ?
C2 C4 1.536(3) . ?
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 1.537(3) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C8 1.534(3) . ?
C6 C7 1.543(3) . ?
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 1.414(3) . ?
C9 C10 1.414(3) . ?
C10 C14 1.393(3) . ?
C10 C11 1.527(3) . ?
C11 C13 1.531(3) . ?
C11 C12 1.533(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 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.524(3) . ?
C18 C19 1.529(3) . ?
C18 C20 1.537(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 B1 1.578(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.493(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.350(3) . ?
C25 C26 1.488(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 123.78(15) . . ?
C9 N1 C2 120.07(15) . . ?
C1 N1 C2 114.91(15) . . ?
C21 N2 C24 110.96(17) . . ?
C21 N2 C22 123.49(17) . . ?
C24 N2 C22 125.45(17) . . ?
C21 N3 C25 111.08(17) . . ?
C21 N3 C27 124.46(17) . . ?
C25 N3 C27 124.02(17) . . ?
N1 C1 B1 129.17(18) . . ?
N1 C1 C6 105.57(15) . . ?
B1 C1 C6 125.26(17) . . ?
N1 C2 C5 100.65(15) . . ?
N1 C2 C3 112.93(17) . . ?
C5 C2 C3 110.54(17) . . ?
N1 C2 C4 113.65(16) . . ?
C5 C2 C4 112.59(18) . . ?
C3 C2 C4 106.55(17) . . ?
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 107.65(16) . . ?
C2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C2 C5 H5AB 110.2 . . ?
C6 C5 H5AB 110.2 . . ?
H5A C5 H5AB 108.5 . . ?
C8 C6 C5 111.35(17) . . ?
C8 C6 C7 107.64(17) . . ?
C5 C6 C7 108.03(17) . . ?
C8 C6 C1 112.38(17) . . ?
C5 C6 C1 102.74(15) . . ?
C7 C6 C1 114.61(17) . . ?
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 119.60(18) . . ?
C17 C9 N1 121.13(17) . . ?
C10 C9 N1 119.28(17) . . ?
C14 C10 C9 119.13(18) . . ?
C14 C10 C11 118.17(18) . . ?
C9 C10 C11 122.59(18) . . ?
C10 C11 C13 112.55(18) . . ?
C10 C11 C12 110.04(17) . . ?
C13 C11 C12 109.08(18) . . ?
C10 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
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 121.16(19) . . ?
C15 C14 H14 119.4 . . ?
C10 C14 H14 119.4 . . ?
C16 C15 C14 119.48(19) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.76(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C9 118.50(18) . . ?
C16 C17 C18 118.10(18) . . ?
C9 C17 C18 123.30(17) . . ?
C17 C18 C19 113.54(17) . . ?
C17 C18 C20 109.49(17) . . ?
C19 C18 C20 108.93(17) . . ?
C17 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
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 . . ?
N3 C21 N2 104.85(16) . . ?
N3 C21 B1 128.50(18) . . ?
N2 C21 B1 126.65(18) . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 106.65(18) . . ?
C25 C24 C23 130.7(2) . . ?
N2 C24 C23 122.65(19) . . ?
C24 C25 N3 106.43(18) . . ?
C24 C25 C26 130.80(19) . . ?
N3 C25 C26 122.76(19) . . ?
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 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 B1 C21 122.96(18) . . ?
C1 B1 Cl1 127.18(17) . . ?
C21 B1 Cl1 109.80(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 B1 -14.2(3) . . . . ?
C2 N1 C1 B1 178.6(2) . . . . ?
C9 N1 C1 C6 166.72(17) . . . . ?
C2 N1 C1 C6 -0.5(2) . . . . ?
C9 N1 C2 C5 175.42(16) . . . . ?
C1 N1 C2 C5 -16.8(2) . . . . ?
C9 N1 C2 C3 57.6(2) . . . . ?
C1 N1 C2 C3 -134.70(17) . . . . ?
C9 N1 C2 C4 -64.0(2) . . . . ?
C1 N1 C2 C4 103.77(19) . . . . ?
N1 C2 C5 C6 27.7(2) . . . . ?
C3 C2 C5 C6 147.25(17) . . . . ?
C4 C2 C5 C6 -93.7(2) . . . . ?
C2 C5 C6 C8 91.8(2) . . . . ?
C2 C5 C6 C7 -150.16(17) . . . . ?
C2 C5 C6 C1 -28.7(2) . . . . ?
N1 C1 C6 C8 -102.12(18) . . . . ?
B1 C1 C6 C8 78.8(2) . . . . ?
N1 C1 C6 C5 17.66(19) . . . . ?
B1 C1 C6 C5 -161.46(19) . . . . ?
N1 C1 C6 C7 134.57(18) . . . . ?
B1 C1 C6 C7 -44.6(3) . . . . ?
C1 N1 C9 C17 -76.9(2) . . . . ?
C2 N1 C9 C17 89.7(2) . . . . ?
C1 N1 C9 C10 102.9(2) . . . . ?
C2 N1 C9 C10 -90.5(2) . . . . ?
C17 C9 C10 C14 -6.2(3) . . . . ?
N1 C9 C10 C14 173.94(18) . . . . ?
C17 C9 C10 C11 169.92(18) . . . . ?
N1 C9 C10 C11 -9.9(3) . . . . ?
C14 C10 C11 C13 -56.7(3) . . . . ?
C9 C10 C11 C13 127.1(2) . . . . ?
C14 C10 C11 C12 65.2(2) . . . . ?
C9 C10 C11 C12 -111.0(2) . . . . ?
C9 C10 C14 C15 1.5(3) . . . . ?
C11 C10 C14 C15 -174.81(19) . . . . ?
C10 C14 C15 C16 2.6(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C9 -2.7(3) . . . . ?
C15 C16 C17 C18 173.80(19) . . . . ?
C10 C9 C17 C16 6.8(3) . . . . ?
N1 C9 C17 C16 -173.39(17) . . . . ?
C10 C9 C17 C18 -169.53(18) . . . . ?
N1 C9 C17 C18 10.3(3) . . . . ?
C16 C17 C18 C19 58.1(2) . . . . ?
C9 C17 C18 C19 -125.5(2) . . . . ?
C16 C17 C18 C20 -63.8(2) . . . . ?
C9 C17 C18 C20 112.5(2) . . . . ?
C25 N3 C21 N2 -1.5(2) . . . . ?
C27 N3 C21 N2 171.10(17) . . . . ?
C25 N3 C21 B1 178.46(19) . . . . ?
C27 N3 C21 B1 -8.9(3) . . . . ?
C24 N2 C21 N3 1.2(2) . . . . ?
C22 N2 C21 N3 177.71(18) . . . . ?
C24 N2 C21 B1 -178.81(19) . . . . ?
C22 N2 C21 B1 -2.3(3) . . . . ?
C21 N2 C24 C25 -0.4(2) . . . . ?
C22 N2 C24 C25 -176.84(19) . . . . ?
C21 N2 C24 C23 179.30(18) . . . . ?
C22 N2 C24 C23 2.9(3) . . . . ?
N2 C24 C25 N3 -0.6(2) . . . . ?
C23 C24 C25 N3 179.8(2) . . . . ?
N2 C24 C25 C26 178.1(2) . . . . ?
C23 C24 C25 C26 -1.5(4) . . . . ?
C21 N3 C25 C24 1.3(2) . . . . ?
C27 N3 C25 C24 -171.34(18) . . . . ?
C21 N3 C25 C26 -177.49(19) . . . . ?
C27 N3 C25 C26 9.8(3) . . . . ?
N1 C1 B1 C21 -179.83(18) . . . . ?
C6 C1 B1 C21 -0.9(3) . . . . ?
N1 C1 B1 Cl1 -2.8(3) . . . . ?
C6 C1 B1 Cl1 176.10(16) . . . . ?
N3 C21 B1 C1 -81.8(3) . . . . ?
N2 C21 B1 C1 98.2(3) . . . . ?
N3 C21 B1 Cl1 100.7(2) . . . . ?
N2 C21 B1 Cl1 -79.3(2) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1893550'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         'C53 H79 B1 Li1 N3 O3'
_chemical_formula_sum            'C53 H79 B1 Li1 N3 O3'
_chemical_formula_weight         823.98

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/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7584(9)
_cell_length_b                   20.9712(15)
_cell_length_c                   19.9511(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.364(4)
_cell_angle_gamma                90
_cell_volume                     4919.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6790
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.43
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5776
_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  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38759
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10784
_reflns_number_gt                5697
_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 THF at O1 and O2 were modelled as two-fold disordered 
in a 88:12 and 81:19 ratio, respectively. Their bond lengths were
restrained with SAME.
Antibumbing restraints were applied to avoid close H-H contacts
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+0.4244P] 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         10784
_refine_ls_number_parameters     660
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.019
_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
O2_1 O 0.1417(2) 0.15828(13) 0.57320(13) 0.0416(7) Uani 0.806(3) 1 d D U P A 1
C46_1 C 0.0465(3) 0.12261(17) 0.55072(17) 0.0431(9) Uani 0.806(3) 1 d D U P A 1
H46A_1 H 0.0468 0.1186 0.5013 0.052 Uiso 0.806(3) 1 calc R U P A 1
H46B_1 H -0.0253 0.1434 0.5645 0.052 Uiso 0.806(3) 1 calc R U P A 1
C47_1 C 0.0582(3) 0.05838(16) 0.5832(2) 0.0430(10) Uani 0.806(3) 1 d D U P A 1
H47A_1 H 0.1122 0.0309 0.5586 0.052 Uiso 0.806(3) 1 calc R U P A 1
H47B_1 H -0.0161 0.0364 0.5864 0.052 Uiso 0.806(3) 1 calc R U P A 1
C48_1 C 0.1046(3) 0.07664(19) 0.65261(17) 0.0366(9) Uani 0.806(3) 1 d D U P A 1
H48A_1 H 0.0419 0.0838 0.6847 0.044 Uiso 0.806(3) 1 calc R U P A 1
H48B_1 H 0.1555 0.0431 0.6705 0.044 Uiso 0.806(3) 1 calc R U P A 1
C49_1 C 0.1692(3) 0.13757(16) 0.63953(16) 0.0360(9) Uani 0.806(3) 1 d D U P A 1
H49A_1 H 0.1474 0.1706 0.6725 0.043 Uiso 0.806(3) 1 calc R U P A 1
H49B_1 H 0.2520 0.1299 0.6437 0.043 Uiso 0.806(3) 1 calc R U P A 1
O2_2 O 0.1330(10) 0.1341(4) 0.5372(4) 0.045(2) Uani 0.194(3) 1 d D U P A -1
C46_2 C 0.1471(13) 0.0695(4) 0.5539(5) 0.047(2) Uani 0.194(3) 1 d D U P A -1
H46A_2 H 0.2287 0.0581 0.5529 0.056 Uiso 0.194(3) 1 calc R U P A -1
H46B_2 H 0.1062 0.0424 0.5211 0.056 Uiso 0.194(3) 1 calc R U P A -1
C47_2 C 0.1008(17) 0.0586(5) 0.6227(7) 0.046(2) Uani 0.194(3) 1 d D U P A -1
H47A_2 H 0.1515 0.0306 0.6494 0.055 Uiso 0.194(3) 1 calc R U P A -1
H47B_2 H 0.0239 0.0395 0.6207 0.055 Uiso 0.194(3) 1 calc R U P A -1
C48_2 C 0.0971(15) 0.1262(7) 0.6520(4) 0.047(2) Uani 0.194(3) 1 d D U P A -1
H48A_2 H 0.0366 0.1305 0.6860 0.056 Uiso 0.194(3) 1 calc R U P A -1
H48B_2 H 0.1711 0.1385 0.6720 0.056 Uiso 0.194(3) 1 calc R U P A -1
C49_2 C 0.0705(14) 0.1649(5) 0.5897(5) 0.048(2) Uani 0.194(3) 1 d D U P A -1
H49A_2 H -0.0121 0.1645 0.5798 0.058 Uiso 0.194(3) 1 calc R U P A -1
H49B_2 H 0.0957 0.2097 0.5953 0.058 Uiso 0.194(3) 1 calc R U P A -1
H1 H 0.531(2) 0.3611(11) 0.7013(12) 0.039(7) Uiso 1 1 d . . . . .
C1 C 0.7211(2) 0.34231(11) 0.67270(11) 0.0229(5) Uani 1 1 d . U . . .
N1 N 0.77121(16) 0.39233(9) 0.71313(9) 0.0222(5) Uani 1 1 d . U . . .
Li1 Li 0.2471(4) 0.1969(2) 0.5061(2) 0.0372(10) Uani 1 1 d . U . . .
B1 B 0.5998(2) 0.32948(13) 0.66765(13) 0.0226(6) Uani 1 1 d . U . . .
N2 N 0.43937(16) 0.28524(9) 0.58855(9) 0.0237(5) Uani 1 1 d . U . . .
C2 C 0.88475(19) 0.41411(11) 0.68975(11) 0.0235(5) Uani 1 1 d . U . . .
N3 N 0.54421(16) 0.21047(9) 0.62724(9) 0.0238(5) Uani 1 1 d . U . . .
C3 C 0.8859(2) 0.48348(11) 0.66564(12) 0.0291(6) Uani 1 1 d . U . . .
H3A H 0.9602 0.4932 0.6461 0.044 Uiso 1 1 calc R U . . .
H3B H 0.8721 0.5119 0.7037 0.044 Uiso 1 1 calc R U . . .
H3C H 0.8263 0.4896 0.6317 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9765(2) 0.40878(12) 0.74462(12) 0.0287(6) Uani 1 1 d . U . . .
H4A H 1.0496 0.4232 0.7268 0.043 Uiso 1 1 calc R U . . .
H4B H 0.9830 0.3643 0.7591 0.043 Uiso 1 1 calc R U . . .
H4C H 0.9553 0.4355 0.7829 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8801(2) 0.26007(11) 0.68149(12) 0.0306(6) Uani 1 1 d . U . . .
H7A H 0.9482 0.2439 0.6592 0.046 Uiso 1 1 calc R U . . .
H7B H 0.8261 0.2250 0.6881 0.046 Uiso 1 1 calc R U . . .
H7C H 0.9013 0.2782 0.7251 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8241(2) 0.31222(11) 0.63763(11) 0.0257(6) Uani 1 1 d . U . . .
C5 C 0.9056(2) 0.36918(11) 0.63059(11) 0.0250(6) Uani 1 1 d . U . . .
H5A H 0.9855 0.3542 0.6310 0.030 Uiso 1 1 calc R U . . .
H5B H 0.8911 0.3917 0.5877 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7962(2) 0.28420(12) 0.56879(12) 0.0318(6) Uani 1 1 d . U . . .
H8A H 0.8639 0.2632 0.5507 0.048 Uiso 1 1 calc R U . . .
H8B H 0.7722 0.3184 0.5384 0.048 Uiso 1 1 calc R U . . .
H8C H 0.7347 0.2530 0.5731 0.048 Uiso 1 1 calc R U . . .
C9 C 0.71424(19) 0.42429(11) 0.76706(11) 0.0225(5) Uani 1 1 d . U . . .
C10 C 0.7318(2) 0.40291(11) 0.83375(11) 0.0246(6) Uani 1 1 d . U . . .
C11 C 0.7964(2) 0.34208(11) 0.85030(12) 0.0301(6) Uani 1 1 d . U . . .
H11 H 0.8299 0.3252 0.8079 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7156(2) 0.29142(12) 0.87845(13) 0.0415(7) Uani 1 1 d . U . . .
H12A H 0.7576 0.2517 0.8862 0.062 Uiso 1 1 calc R U . . .
H12B H 0.6538 0.2837 0.8463 0.062 Uiso 1 1 calc R U . . .
H12C H 0.6838 0.3065 0.9209 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8934(2) 0.35313(13) 0.90063(13) 0.0392(7) Uani 1 1 d . U . . .
H13A H 0.9372 0.3137 0.9061 0.059 Uiso 1 1 calc R U . . .
H13B H 0.8617 0.3658 0.9439 0.059 Uiso 1 1 calc R U . . .
H13C H 0.9433 0.3870 0.8840 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6855(2) 0.43738(12) 0.88668(12) 0.0286(6) Uani 1 1 d . U . . .
H14 H 0.6993 0.4236 0.9314 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6201(2) 0.49096(12) 0.87579(13) 0.0340(6) Uani 1 1 d . U . . .
H15 H 0.5909 0.5144 0.9126 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6427(2) 0.47783(11) 0.75601(12) 0.0241(6) Uani 1 1 d . U . . .
C16 C 0.5974(2) 0.51014(12) 0.81112(12) 0.0301(6) Uani 1 1 d . U . . .
H16 H 0.5499 0.5461 0.8037 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6082(2) 0.50187(11) 0.68677(12) 0.0268(6) Uani 1 1 d . U . . .
H18 H 0.6471 0.4752 0.6523 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6440(2) 0.57168(11) 0.67698(13) 0.0354(7) Uani 1 1 d . U . . .
H19A H 0.6304 0.5842 0.6303 0.053 Uiso 1 1 calc R U . . .
H19B H 0.7251 0.5763 0.6877 0.053 Uiso 1 1 calc R U . . .
H19C H 0.5995 0.5991 0.7067 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4797(2) 0.49652(12) 0.67605(13) 0.0338(7) Uani 1 1 d . U . . .
H20A H 0.4604 0.5095 0.6302 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4405 0.5243 0.7079 0.051 Uiso 1 1 calc R U . . .
H20C H 0.4558 0.4523 0.6832 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5338(2) 0.27546(11) 0.62797(11) 0.0223(5) Uani 1 1 d . U . . .
C22 C 0.3878(2) 0.22893(11) 0.56200(12) 0.0286(6) Uani 1 1 d . U . . .
C23 C 0.4575(2) 0.18351(12) 0.58819(12) 0.0286(6) Uani 1 1 d . U . . .
H23 H 0.4485 0.1390 0.5809 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3887(2) 0.34649(11) 0.57556(11) 0.0249(6) Uani 1 1 d . U . . .
C25 C 0.2922(2) 0.36351(11) 0.61163(11) 0.0242(6) Uani 1 1 d . U . . .
C26 C 0.2492(2) 0.32171(12) 0.66718(12) 0.0319(6) Uani 1 1 d . U . . .
H26A H 0.1904 0.3445 0.6922 0.048 Uiso 1 1 calc R U . . .
H26B H 0.3123 0.3108 0.6974 0.048 Uiso 1 1 calc R U . . .
H26C H 0.2170 0.2826 0.6481 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2352(2) 0.41980(11) 0.59373(12) 0.0273(6) Uani 1 1 d . U . . .
H27 H 0.1682 0.4314 0.6171 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2744(2) 0.45895(12) 0.54262(12) 0.0315(6) Uani 1 1 d . U . . .
C29 C 0.2113(3) 0.51931(13) 0.52337(14) 0.0491(8) Uani 1 1 d . U . . .
H29A H 0.2359 0.5333 0.4789 0.074 Uiso 1 1 calc R U . . .
H29B H 0.2279 0.5528 0.5563 0.074 Uiso 1 1 calc R U . . .
H29C H 0.1294 0.5109 0.5225 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3725(2) 0.44126(12) 0.50922(12) 0.0352(7) Uani 1 1 d . U . . .
H30 H 0.4010 0.4683 0.4750 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4307(2) 0.38495(12) 0.52427(12) 0.0302(6) Uani 1 1 d . U . . .
C32 C 0.5348(2) 0.36509(13) 0.48584(14) 0.0438(8) Uani 1 1 d . U . . .
H32A H 0.5483 0.3954 0.4494 0.066 Uiso 1 1 calc R U . . .
H32B H 0.5230 0.3224 0.4671 0.066 Uiso 1 1 calc R U . . .
H32C H 0.6008 0.3645 0.5161 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6167(2) 0.17326(10) 0.67016(12) 0.0238(5) Uani 1 1 d . U . . .
C34 C 0.6022(2) 0.17764(10) 0.73989(11) 0.0238(6) Uani 1 1 d . U . . .
C35 C 0.5074(2) 0.21688(11) 0.76911(12) 0.0288(6) Uani 1 1 d . U . . .
H35A H 0.4993 0.2067 0.8168 0.043 Uiso 1 1 calc R U . . .
H35B H 0.4361 0.2071 0.7455 0.043 Uiso 1 1 calc R U . . .
H35C H 0.5250 0.2623 0.7640 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6749(2) 0.14260(11) 0.78041(12) 0.0268(6) Uani 1 1 d . U . . .
H36 H 0.6689 0.1465 0.8277 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7570(2) 0.10153(11) 0.75396(12) 0.0270(6) Uani 1 1 d . U . . .
C38 C 0.8340(2) 0.06393(12) 0.79926(13) 0.0389(7) Uani 1 1 d . U . . .
H38A H 0.8964 0.0458 0.7730 0.058 Uiso 1 1 calc R U . . .
H38B H 0.7908 0.0294 0.8203 0.058 Uiso 1 1 calc R U . . .
H38C H 0.8653 0.0920 0.8341 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7616(2) 0.09467(11) 0.68537(12) 0.0268(6) Uani 1 1 d . U . . .
H39 H 0.8143 0.0652 0.6670 0.032 Uiso 1 1 calc R U . . .
C40 C 0.6918(2) 0.12928(11) 0.64178(12) 0.0240(5) Uani 1 1 d . U . . .
C41 C 0.6985(2) 0.11714(12) 0.56761(12) 0.0330(6) Uani 1 1 d . U . . .
H41A H 0.7768 0.1060 0.5557 0.050 Uiso 1 1 calc R U . . .
H41B H 0.6754 0.1556 0.5432 0.050 Uiso 1 1 calc R U . . .
H41C H 0.6477 0.0818 0.5556 0.050 Uiso 1 1 calc R U . . .
O1_3 O 0.1495(6) 0.2525(2) 0.4478(5) 0.0344(6) Uani 0.875(4) 1 d D U P A 1
C42_3 C 0.1090(4) 0.30968(18) 0.47566(19) 0.0558(10) Uani 0.875(4) 1 d D U P A
1
H42A_3 H 0.1736 0.3354 0.4928 0.067 Uiso 0.875(4) 1 calc R U P A 1
H42B_3 H 0.0579 0.3002 0.5136 0.067 Uiso 0.875(4) 1 calc R U P A 1
C43_3 C 0.0469(4) 0.3457(2) 0.4239(2) 0.0663(12) Uani 0.875(4) 1 d D U P A 1
H43A_3 H 0.0708 0.3909 0.4239 0.080 Uiso 0.875(4) 1 calc R U P A 1
H43B_3 H -0.0361 0.3436 0.4316 0.080 Uiso 0.875(4) 1 calc R U P A 1
C44_3 C 0.0772(3) 0.31404(16) 0.35850(16) 0.0464(10) Uani 0.875(4) 1 d D U P A
1
H44A_3 H 0.1077 0.3455 0.3263 0.056 Uiso 0.875(4) 1 calc R U P A 1
H44B_3 H 0.0100 0.2929 0.3383 0.056 Uiso 0.875(4) 1 calc R U P A 1
C45_3 C 0.1673(3) 0.26540(18) 0.37788(17) 0.0493(10) Uani 0.875(4) 1 d D U P A
1
H45A_3 H 0.1585 0.2260 0.3510 0.059 Uiso 0.875(4) 1 calc R U P A 1
H45B_3 H 0.2445 0.2828 0.3705 0.059 Uiso 0.875(4) 1 calc R U P A 1
O1_4 O 0.155(5) 0.2476(18) 0.446(4) 0.046(2) Uani 0.125(4) 1 d D U P A -1
C42_4 C 0.2027(19) 0.2973(11) 0.4081(13) 0.047(2) Uani 0.125(4) 1 d D U P A -1
H42A_4 H 0.2220 0.2818 0.3627 0.057 Uiso 0.125(4) 1 calc R U P A -1
H42B_4 H 0.2731 0.3132 0.4300 0.057 Uiso 0.125(4) 1 calc R U P A -1
C43_4 C 0.118(2) 0.3487(11) 0.4037(14) 0.055(2) Uani 0.125(4) 1 d D U P A -1
H43A_4 H 0.0963 0.3560 0.3563 0.066 Uiso 0.125(4) 1 calc R U P A -1
H43B_4 H 0.1502 0.3887 0.4220 0.066 Uiso 0.125(4) 1 calc R U P A -1
C44_4 C 0.016(2) 0.3293(15) 0.4431(16) 0.056(3) Uani 0.125(4) 1 d D U P A -1
H44A_4 H -0.0450 0.3121 0.4140 0.067 Uiso 0.125(4) 1 calc R U P A -1
H44B_4 H -0.0138 0.3650 0.4702 0.067 Uiso 0.125(4) 1 calc R U P A -1
C45_4 C 0.0693(18) 0.2783(13) 0.4862(12) 0.052(3) Uani 0.125(4) 1 d D U P A -1
H45A_4 H 0.1041 0.2973 0.5269 0.062 Uiso 0.125(4) 1 calc R U P A -1
H45B_4 H 0.0111 0.2470 0.5003 0.062 Uiso 0.125(4) 1 calc R U P A -1
O3_5 O 0.29963(15) 0.13228(9) 0.44078(9) 0.0431(5) Uani 1 1 d . U . . .
C50_5 C 0.4101(2) 0.14121(15) 0.41242(14) 0.0446(7) Uani 1 1 d . U . . .
H50A_5 H 0.4660 0.1119 0.4333 0.054 Uiso 1 1 calc R U . . .
H50B_5 H 0.4364 0.1856 0.4190 0.054 Uiso 1 1 calc R U . . .
C51_5 C 0.3957(2) 0.12664(13) 0.33935(13) 0.0407(7) Uani 1 1 d . U . . .
H51A_5 H 0.4685 0.1131 0.3190 0.049 Uiso 1 1 calc R U . . .
H51B_5 H 0.3654 0.1639 0.3145 0.049 Uiso 1 1 calc R U . . .
C52_5 C 0.3108(3) 0.07249(14) 0.34059(16) 0.0525(8) Uani 1 1 d . U . . .
H52A_5 H 0.2651 0.0714 0.2987 0.063 Uiso 1 1 calc R U . . .
H52B_5 H 0.3495 0.0309 0.3465 0.063 Uiso 1 1 calc R U . . .
C53_5 C 0.2378(3) 0.08755(15) 0.39959(18) 0.0617(9) Uani 1 1 d . U . . .
H53A_5 H 0.1648 0.1064 0.3845 0.074 Uiso 1 1 calc R U . . .
H53B_5 H 0.2214 0.0483 0.4253 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2_1 O2_2 0.885(9) . ?
O2_1 C49_2 0.912(13) . ?
O2_1 C46_1 1.417(4) . ?
O2_1 C49_1 1.428(4) . ?
O2_1 C48_2 1.791(11) . ?
O2_1 C46_2 1.902(10) . ?
O2_1 Li1 2.002(5) . ?
C46_1 O2_2 1.082(10) . ?
C46_1 C49_2 1.213(13) . ?
C46_1 C47_1 1.501(5) . ?
C46_1 C46_2 1.626(12) . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C47_1 C47_2 0.932(17) . ?
C47_1 C46_2 1.223(13) . ?
C47_1 C48_1 1.534(5) . ?
C47_1 C48_2 2.027(12) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 C47_2 0.707(14) . ?
C48_1 C48_2 1.043(13) . ?
C48_1 C49_1 1.510(5) . ?
C48_1 C46_2 2.040(9) . ?
C48_1 H48A_1 0.9900 . ?
C48_1 H48B_1 0.9900 . ?
C49_1 C48_2 0.917(16) . ?
C49_1 C49_2 1.628(14) . ?
C49_1 C47_2 1.870(15) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
O2_2 C46_2 1.405(6) . ?
O2_2 C49_2 1.437(6) . ?
O2_2 Li1 1.983(10) . ?
C46_2 C47_2 1.497(7) . ?
C46_2 H46A_2 0.9900 . ?
C46_2 H46B_2 0.9900 . ?
C47_2 C48_2 1.534(7) . ?
C47_2 H47A_2 0.9900 . ?
C47_2 H47B_2 0.9900 . ?
C48_2 C49_2 1.515(7) . ?
C48_2 H48A_2 0.9900 . ?
C48_2 H48B_2 0.9900 . ?
C49_2 Li1 2.755(15) . ?
C49_2 H49A_2 0.9900 . ?
C49_2 H49B_2 0.9900 . ?
C1 N1 1.446(3) . ?
C1 B1 1.454(4) . ?
C1 C6 1.538(3) . ?
N1 C9 1.437(3) . ?
N1 C2 1.489(3) . ?
Li1 O1_4 1.93(6) . ?
Li1 O3_5 1.981(5) . ?
Li1 O1_3 2.003(9) . ?
Li1 C22 2.100(5) . ?
Li1 C45_4 2.73(2) . ?
B1 C21 1.583(4) . ?
B1 H1 1.24(2) . ?
N2 C21 1.372(3) . ?
N2 C22 1.428(3) . ?
N2 C24 1.439(3) . ?
C2 C5 1.531(3) . ?
C2 C3 1.532(3) . ?
C2 C4 1.536(3) . ?
N3 C21 1.369(3) . ?
N3 C23 1.398(3) . ?
N3 C33 1.435(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C6 1.545(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C8 1.528(3) . ?
C6 C5 1.538(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.418(3) . ?
C9 C17 1.419(3) . ?
C10 C14 1.393(3) . ?
C10 C11 1.520(3) . ?
C11 C13 1.532(3) . ?
C11 C12 1.534(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 1.376(3) . ?
C15 H15 0.9500 . ?
C17 C16 1.400(3) . ?
C17 C18 1.523(3) . ?
C16 H16 0.9500 . ?
C18 C20 1.529(3) . ?
C18 C19 1.536(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 . ?
C22 C23 1.359(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 C31 1.396(3) . ?
C25 C27 1.402(3) . ?
C25 C26 1.503(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C30 1.386(4) . ?
C28 C29 1.515(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.507(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.400(3) . ?
C33 C34 1.406(3) . ?
C34 C36 1.384(3) . ?
C34 C35 1.506(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C39 1.378(3) . ?
C37 C38 1.500(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.395(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.504(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O1_3 C45_4 1.33(2) . ?
O1_3 C42_4 1.38(2) . ?
O1_3 C42_3 1.405(6) . ?
O1_3 C45_3 1.438(9) . ?
C42_3 C45_4 0.84(2) . ?
C42_3 C44_4 1.33(3) . ?
C42_3 C43_3 1.469(5) . ?
C42_3 O1_4 1.53(4) . ?
C42_3 C43_4 1.66(2) . ?
C42_3 C42_4 1.77(2) . ?
C42_3 H42A_3 0.9900 . ?
C42_3 H42B_3 0.9900 . ?
C43_3 C44_4 0.63(2) . ?
C43_3 C43_4 0.93(2) . ?
C43_3 C44_3 1.508(6) . ?
C43_3 C45_4 1.90(2) . ?
C43_3 H43A_3 0.9900 . ?
C43_3 H43B_3 0.9900 . ?
C44_3 C43_4 1.25(3) . ?
C44_3 C45_3 1.519(4) . ?
C44_3 C42_4 1.81(3) . ?
C44_3 C44_4 1.87(3) . ?
C44_3 H44A_3 0.9900 . ?
C44_3 H44B_3 0.9900 . ?
C45_3 C42_4 0.99(3) . ?
C45_3 O1_4 1.42(6) . ?
C45_3 C43_4 1.91(2) . ?
C45_3 H45A_3 0.9900 . ?
C45_3 H45B_3 0.9900 . ?
O1_4 C42_4 1.410(19) . ?
O1_4 C45_4 1.44(2) . ?
C42_4 C43_4 1.469(17) . ?
C42_4 H42A_4 0.9900 . ?
C42_4 H42B_4 0.9900 . ?
C43_4 C44_4 1.493(18) . ?
C43_4 H43A_4 0.9900 . ?
C43_4 H43B_4 0.9900 . ?
C44_4 C45_4 1.506(18) . ?
C44_4 H44A_4 0.9900 . ?
C44_4 H44B_4 0.9900 . ?
C45_4 H45A_4 0.9900 . ?
C45_4 H45B_4 0.9900 . ?
O3_5 C50_5 1.433(3) . ?
O3_5 C53_5 1.441(3) . ?
C50_5 C51_5 1.498(4) . ?
C50_5 H50A_5 0.9900 . ?
C50_5 H50B_5 0.9900 . ?
C51_5 C52_5 1.513(4) . ?
C51_5 H51A_5 0.9900 . ?
C51_5 H51B_5 0.9900 . ?
C52_5 C53_5 1.495(4) . ?
C52_5 H52A_5 0.9900 . ?
C52_5 H52B_5 0.9900 . ?
C53_5 H53A_5 0.9900 . ?
C53_5 H53B_5 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2_2 O2_1 C49_2 106.2(11) . . ?
O2_2 O2_1 C46_1 49.7(7) . . ?
C49_2 O2_1 C46_1 58.0(9) . . ?
O2_2 O2_1 C49_1 127.1(6) . . ?
C49_2 O2_1 C49_1 85.1(8) . . ?
C46_1 O2_1 C49_1 107.9(2) . . ?
O2_2 O2_1 C48_2 117.7(7) . . ?
C49_2 O2_1 C48_2 57.7(7) . . ?
C46_1 O2_1 C48_2 81.0(5) . . ?
C49_1 O2_1 C48_2 30.5(5) . . ?
O2_2 O2_1 C46_2 43.9(5) . . ?
C49_2 O2_1 C46_2 104.8(9) . . ?
C46_1 O2_1 C46_2 56.4(5) . . ?
C49_1 O2_1 C46_2 83.2(4) . . ?
C48_2 O2_1 C46_2 79.6(4) . . ?
O2_2 O2_1 Li1 75.9(6) . . ?
C49_2 O2_1 Li1 138.9(7) . . ?
C46_1 O2_1 Li1 119.6(3) . . ?
C49_1 O2_1 Li1 127.3(2) . . ?
C48_2 O2_1 Li1 157.7(6) . . ?
C46_2 O2_1 Li1 103.8(4) . . ?
O2_2 C46_1 C49_2 77.3(7) . . ?
O2_2 C46_1 O2_1 38.6(5) . . ?
C49_2 C46_1 O2_1 39.6(7) . . ?
O2_2 C46_1 C47_1 103.0(6) . . ?
C49_2 C46_1 C47_1 111.1(6) . . ?
O2_1 C46_1 C47_1 105.5(3) . . ?
O2_2 C46_1 C46_2 58.5(5) . . ?
C49_2 C46_1 C46_2 108.0(8) . . ?
O2_1 C46_1 C46_2 77.0(5) . . ?
C47_1 C46_1 C46_2 45.8(4) . . ?
O2_2 C46_1 H46A_1 76.2 . . ?
C49_2 C46_1 H46A_1 134.4 . . ?
O2_1 C46_1 H46A_1 110.6 . . ?
C47_1 C46_1 H46A_1 110.6 . . ?
C46_2 C46_1 H46A_1 88.5 . . ?
O2_2 C46_1 H46B_1 140.8 . . ?
C49_2 C46_1 H46B_1 72.3 . . ?
O2_1 C46_1 H46B_1 110.6 . . ?
C47_1 C46_1 H46B_1 110.6 . . ?
C46_2 C46_1 H46B_1 155.8 . . ?
H46A_1 C46_1 H46B_1 108.8 . . ?
C47_2 C47_1 C46_2 86.9(10) . . ?
C47_2 C47_1 C46_1 114.1(7) . . ?
C46_2 C47_1 C46_1 72.5(5) . . ?
C47_2 C47_1 C48_1 17.8(8) . . ?
C46_2 C47_1 C48_1 94.8(7) . . ?
C46_1 C47_1 C48_1 101.3(3) . . ?
C47_2 C47_1 C48_2 46.0(6) . . ?
C46_2 C47_1 C48_2 90.0(7) . . ?
C46_1 C47_1 C48_2 71.4(4) . . ?
C48_1 C47_1 C48_2 30.2(4) . . ?
C47_2 C47_1 H47A_1 94.5 . . ?
C46_2 C47_1 H47A_1 47.3 . . ?
C46_1 C47_1 H47A_1 111.5 . . ?
C48_1 C47_1 H47A_1 111.5 . . ?
C48_2 C47_1 H47A_1 126.9 . . ?
C47_2 C47_1 H47B_1 114.7 . . ?
C46_2 C47_1 H47B_1 151.3 . . ?
C46_1 C47_1 H47B_1 111.5 . . ?
C48_1 C47_1 H47B_1 111.5 . . ?
C48_2 C47_1 H47B_1 118.5 . . ?
H47A_1 C47_1 H47B_1 109.3 . . ?
C47_2 C48_1 C48_2 121.2(11) . . ?
C47_2 C48_1 C49_1 109.6(11) . . ?
C48_2 C48_1 C49_1 36.6(9) . . ?
C47_2 C48_1 C47_1 23.8(14) . . ?
C48_2 C48_1 C47_1 102.0(6) . . ?
C49_1 C48_1 C47_1 103.4(3) . . ?
C47_2 C48_1 C46_2 33.0(10) . . ?
C48_2 C48_1 C46_2 94.7(5) . . ?
C49_1 C48_1 C46_2 76.6(4) . . ?
C47_1 C48_1 C46_2 36.7(5) . . ?
C47_2 C48_1 H48A_1 125.7 . . ?
C48_2 C48_1 H48A_1 78.0 . . ?
C49_1 C48_1 H48A_1 111.1 . . ?
C47_1 C48_1 H48A_1 111.1 . . ?
C46_2 C48_1 H48A_1 145.3 . . ?
C47_2 C48_1 H48B_1 87.7 . . ?
C48_2 C48_1 H48B_1 139.8 . . ?
C49_1 C48_1 H48B_1 111.1 . . ?
C47_1 C48_1 H48B_1 111.1 . . ?
C46_2 C48_1 H48B_1 98.3 . . ?
H48A_1 C48_1 H48B_1 109.0 . . ?
C48_2 C49_1 O2_1 97.2(8) . . ?
C48_2 C49_1 C48_1 42.8(9) . . ?
O2_1 C49_1 C48_1 107.8(3) . . ?
C48_2 C49_1 C49_2 66.4(8) . . ?
O2_1 C49_1 C49_2 33.9(4) . . ?
C48_1 C49_1 C49_2 92.7(6) . . ?
C48_2 C49_1 C47_2 54.6(8) . . ?
O2_1 C49_1 C47_2 90.5(5) . . ?
C48_1 C49_1 C47_2 20.9(3) . . ?
C49_2 C49_1 C47_2 84.2(6) . . ?
C48_2 C49_1 H49A_1 76.0 . . ?
O2_1 C49_1 H49A_1 110.1 . . ?
C48_1 C49_1 H49A_1 110.1 . . ?
C49_2 C49_1 H49A_1 88.4 . . ?
C47_2 C49_1 H49A_1 128.7 . . ?
C48_2 C49_1 H49B_1 147.8 . . ?
O2_1 C49_1 H49B_1 110.1 . . ?
C48_1 C49_1 H49B_1 110.1 . . ?
C49_2 C49_1 H49B_1 143.7 . . ?
C47_2 C49_1 H49B_1 107.1 . . ?
H49A_1 C49_1 H49B_1 108.5 . . ?
O2_1 O2_2 C46_1 91.6(8) . . ?
O2_1 O2_2 C46_2 110.2(9) . . ?
C46_1 O2_2 C46_2 80.5(8) . . ?
O2_1 O2_2 C49_2 37.5(8) . . ?
C46_1 O2_2 C49_2 55.4(7) . . ?
C46_2 O2_2 C49_2 108.7(5) . . ?
O2_1 O2_2 Li1 78.4(7) . . ?
C46_1 O2_2 Li1 150.0(8) . . ?
C46_2 O2_2 Li1 129.5(9) . . ?
C49_2 O2_2 Li1 106.3(9) . . ?
C47_1 C46_2 O2_2 101.4(8) . . ?
C47_1 C46_2 C47_2 38.4(8) . . ?
O2_2 C46_2 C47_2 108.8(5) . . ?
C47_1 C46_2 C46_1 61.7(6) . . ?
O2_2 C46_2 C46_1 41.0(5) . . ?
C47_2 C46_2 C46_1 82.6(7) . . ?
C47_1 C46_2 O2_1 93.5(5) . . ?
O2_2 C46_2 O2_1 25.9(4) . . ?
C47_2 C46_2 O2_1 87.2(5) . . ?
C46_1 C46_2 O2_1 46.6(2) . . ?
C47_1 C46_2 C48_1 48.5(4) . . ?
O2_2 C46_2 C48_1 97.5(5) . . ?
C47_2 C46_2 C48_1 14.9(6) . . ?
C46_1 C46_2 C48_1 78.8(4) . . ?
O2_1 C46_2 C48_1 74.0(3) . . ?
C47_1 C46_2 H46A_2 142.7 . . ?
O2_2 C46_2 H46A_2 109.9 . . ?
C47_2 C46_2 H46A_2 109.9 . . ?
C46_1 C46_2 H46A_2 150.5 . . ?
O2_1 C46_2 H46A_2 105.9 . . ?
C48_1 C46_2 H46A_2 106.4 . . ?
C47_1 C46_2 H46B_2 78.1 . . ?
O2_2 C46_2 H46B_2 109.9 . . ?
C47_2 C46_2 H46B_2 109.9 . . ?
C46_1 C46_2 H46B_2 91.0 . . ?
O2_1 C46_2 H46B_2 132.8 . . ?
C48_1 C46_2 H46B_2 124.0 . . ?
H46A_2 C46_2 H46B_2 108.3 . . ?
C48_1 C47_2 C47_1 138(2) . . ?
C48_1 C47_2 C46_2 132.1(15) . . ?
C47_1 C47_2 C46_2 54.6(8) . . ?
C48_1 C47_2 C48_2 35.6(8) . . ?
C47_1 C47_2 C48_2 108.1(10) . . ?
C46_2 C47_2 C48_2 102.6(6) . . ?
C48_1 C47_2 C49_1 49.5(10) . . ?
C47_1 C47_2 C49_1 112.6(7) . . ?
C46_2 C47_2 C49_1 82.6(7) . . ?
C48_2 C47_2 C49_1 29.2(6) . . ?
C48_1 C47_2 H47A_2 80.2 . . ?
C47_1 C47_2 H47A_2 140.4 . . ?
C46_2 C47_2 H47A_2 111.2 . . ?
C48_2 C47_2 H47A_2 111.2 . . ?
C49_1 C47_2 H47A_2 99.9 . . ?
C48_1 C47_2 H47B_2 107.7 . . ?
C47_1 C47_2 H47B_2 58.5 . . ?
C46_2 C47_2 H47B_2 111.2 . . ?
C48_2 C47_2 H47B_2 111.2 . . ?
C49_1 C47_2 H47B_2 139.3 . . ?
H47A_2 C47_2 H47B_2 109.2 . . ?
C49_1 C48_2 C48_1 100.6(14) . . ?
C49_1 C48_2 C49_2 79.9(10) . . ?
C48_1 C48_2 C49_2 124.1(8) . . ?
C49_1 C48_2 C47_2 96.2(12) . . ?
C48_1 C48_2 C47_2 23.2(6) . . ?
C49_2 C48_2 C47_2 100.9(6) . . ?
C49_1 C48_2 O2_1 52.3(6) . . ?
C48_1 C48_2 O2_1 111.1(7) . . ?
C49_2 C48_2 O2_1 30.6(5) . . ?
C47_2 C48_2 O2_1 90.2(5) . . ?
C49_1 C48_2 C47_1 101.8(8) . . ?
C48_1 C48_2 C47_1 47.7(5) . . ?
C49_2 C48_2 C47_1 77.1(6) . . ?
C47_2 C48_2 C47_1 25.9(6) . . ?
O2_1 C48_2 C47_1 74.7(3) . . ?
C49_1 C48_2 H48A_2 146.2 . . ?
C48_1 C48_2 H48A_2 98.3 . . ?
C49_2 C48_2 H48A_2 111.6 . . ?
C47_2 C48_2 H48A_2 111.6 . . ?
O2_1 C48_2 H48A_2 141.5 . . ?
C47_1 C48_2 H48A_2 111.6 . . ?
C49_1 C48_2 H48B_2 39.6 . . ?
C48_1 C48_2 H48B_2 100.4 . . ?
C49_2 C48_2 H48B_2 111.6 . . ?
C47_2 C48_2 H48B_2 111.6 . . ?
O2_1 C48_2 H48B_2 89.7 . . ?
C47_1 C48_2 H48B_2 130.6 . . ?
H48A_2 C48_2 H48B_2 109.4 . . ?
O2_1 C49_2 C46_1 82.4(7) . . ?
O2_1 C49_2 O2_2 36.2(6) . . ?
C46_1 C49_2 O2_2 47.3(5) . . ?
O2_1 C49_2 C48_2 91.7(10) . . ?
C46_1 C49_2 C48_2 100.3(7) . . ?
O2_2 C49_2 C48_2 104.7(6) . . ?
O2_1 C49_2 C49_1 60.9(8) . . ?
C46_1 C49_2 C49_1 107.2(6) . . ?
O2_2 C49_2 C49_1 85.5(7) . . ?
C48_2 C49_2 C49_1 33.7(6) . . ?
O2_1 C49_2 Li1 28.6(6) . . ?
C46_1 C49_2 Li1 87.9(6) . . ?
O2_2 C49_2 Li1 43.7(6) . . ?
C48_2 C49_2 Li1 118.4(9) . . ?
C49_1 C49_2 Li1 85.3(6) . . ?
O2_1 C49_2 H49A_2 145.9 . . ?
C46_1 C49_2 H49A_2 68.9 . . ?
O2_2 C49_2 H49A_2 110.8 . . ?
C48_2 C49_2 H49A_2 110.8 . . ?
C49_1 C49_2 H49A_2 144.4 . . ?
Li1 C49_2 H49A_2 128.6 . . ?
O2_1 C49_2 H49B_2 85.0 . . ?
C46_1 C49_2 H49B_2 146.6 . . ?
O2_2 C49_2 H49B_2 110.8 . . ?
C48_2 C49_2 H49B_2 110.8 . . ?
C49_1 C49_2 H49B_2 93.1 . . ?
Li1 C49_2 H49B_2 67.2 . . ?
H49A_2 C49_2 H49B_2 108.9 . . ?
N1 C1 B1 124.7(2) . . ?
N1 C1 C6 103.42(18) . . ?
B1 C1 C6 131.9(2) . . ?
C9 N1 C1 124.45(18) . . ?
C9 N1 C2 120.99(17) . . ?
C1 N1 C2 114.25(17) . . ?
O1_4 Li1 O3_5 98.4(19) . . ?
O1_4 Li1 O2_2 100.4(16) . . ?
O3_5 Li1 O2_2 88.0(3) . . ?
O1_4 Li1 O2_1 106.8(10) . . ?
O3_5 Li1 O2_1 111.1(2) . . ?
O2_2 Li1 O2_1 25.7(3) . . ?
O1_4 Li1 O1_3 3(2) . . ?
O3_5 Li1 O1_3 101.4(3) . . ?
O2_2 Li1 O1_3 100.5(4) . . ?
O2_1 Li1 O1_3 105.6(2) . . ?
O1_4 Li1 C22 126(2) . . ?
O3_5 Li1 C22 108.7(2) . . ?
O2_2 Li1 C22 125.3(4) . . ?
O2_1 Li1 C22 105.2(2) . . ?
O1_3 Li1 C22 124.7(3) . . ?
O1_4 Li1 C45_4 30.3(12) . . ?
O3_5 Li1 C45_4 125.1(6) . . ?
O2_2 Li1 C45_4 86.6(6) . . ?
O2_1 Li1 C45_4 82.7(4) . . ?
O1_3 Li1 C45_4 27.7(5) . . ?
C22 Li1 C45_4 118.6(7) . . ?
O1_4 Li1 C49_2 94.9(9) . . ?
O3_5 Li1 C49_2 118.1(3) . . ?
O2_2 Li1 C49_2 30.1(3) . . ?
O2_1 Li1 C49_2 12.6(2) . . ?
O1_3 Li1 C49_2 93.5(3) . . ?
C22 Li1 C49_2 110.5(4) . . ?
C45_4 Li1 C49_2 70.1(5) . . ?
C1 B1 C21 130.2(2) . . ?
C1 B1 H1 120.2(11) . . ?
C21 B1 H1 109.4(11) . . ?
C21 N2 C22 115.42(19) . . ?
C21 N2 C24 124.69(19) . . ?
C22 N2 C24 119.83(19) . . ?
N1 C2 C5 101.60(18) . . ?
N1 C2 C3 113.55(18) . . ?
C5 C2 C3 109.90(19) . . ?
N1 C2 C4 112.42(18) . . ?
C5 C2 C4 112.91(19) . . ?
C3 C2 C4 106.57(19) . . ?
C21 N3 C23 110.10(19) . . ?
C21 N3 C33 126.03(19) . . ?
C23 N3 C33 122.71(18) . . ?
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 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 . . ?
C8 C6 C1 113.7(2) . . ?
C8 C6 C5 110.30(19) . . ?
C1 C6 C5 102.46(18) . . ?
C8 C6 C7 108.98(19) . . ?
C1 C6 C7 111.49(19) . . ?
C5 C6 C7 109.8(2) . . ?
C2 C5 C6 107.72(18) . . ?
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 . . ?
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 118.6(2) . . ?
C10 C9 N1 119.3(2) . . ?
C17 C9 N1 122.1(2) . . ?
C14 C10 C9 119.5(2) . . ?
C14 C10 C11 117.9(2) . . ?
C9 C10 C11 122.6(2) . . ?
C10 C11 C13 112.6(2) . . ?
C10 C11 C12 110.5(2) . . ?
C13 C11 C12 109.0(2) . . ?
C10 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
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 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C17 C9 119.3(2) . . ?
C16 C17 C18 116.8(2) . . ?
C9 C17 C18 123.9(2) . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C17 C18 C20 111.1(2) . . ?
C17 C18 C19 111.0(2) . . ?
C20 C18 C19 108.9(2) . . ?
C17 C18 H18 108.6 . . ?
C20 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
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 . . ?
N3 C21 N2 102.41(19) . . ?
N3 C21 B1 132.4(2) . . ?
N2 C21 B1 124.9(2) . . ?
C23 C22 N2 100.6(2) . . ?
C23 C22 Li1 116.8(2) . . ?
N2 C22 Li1 142.5(2) . . ?
C22 C23 N3 111.5(2) . . ?
C22 C23 H23 124.2 . . ?
N3 C23 H23 124.2 . . ?
C25 C24 C31 121.6(2) . . ?
C25 C24 N2 118.2(2) . . ?
C31 C24 N2 120.0(2) . . ?
C24 C25 C27 118.3(2) . . ?
C24 C25 C26 120.6(2) . . ?
C27 C25 C26 121.1(2) . . ?
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 . . ?
C28 C27 C25 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C25 C27 H27 119.2 . . ?
C30 C28 C27 118.4(2) . . ?
C30 C28 C29 120.6(2) . . ?
C27 C28 C29 121.0(2) . . ?
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 . . ?
C28 C30 C31 122.1(2) . . ?
C28 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C24 C31 C30 118.1(2) . . ?
C24 C31 C32 120.4(2) . . ?
C30 C31 C32 121.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C33 C34 121.6(2) . . ?
C40 C33 N3 119.4(2) . . ?
C34 C33 N3 118.7(2) . . ?
C36 C34 C33 117.7(2) . . ?
C36 C34 C35 121.3(2) . . ?
C33 C34 C35 120.9(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 122.1(2) . . ?
C34 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C39 C37 C36 118.1(2) . . ?
C39 C37 C38 121.1(2) . . ?
C36 C37 C38 120.8(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 122.6(2) . . ?
C37 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C33 117.5(2) . . ?
C39 C40 C41 119.4(2) . . ?
C33 C40 C41 123.1(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45_4 O1_3 C42_4 112.3(14) . . ?
C45_4 O1_3 C42_3 35.4(11) . . ?
C42_4 O1_3 C42_3 78.6(10) . . ?
C45_4 O1_3 C45_3 126.2(11) . . ?
C42_4 O1_3 C45_3 41.1(12) . . ?
C42_3 O1_3 C45_3 106.0(3) . . ?
C45_4 O1_3 Li1 107.9(11) . . ?
C42_4 O1_3 Li1 117.9(11) . . ?
C42_3 O1_3 Li1 117.5(7) . . ?
C45_3 O1_3 Li1 125.8(3) . . ?
C45_4 C42_3 C44_4 84.8(18) . . ?
C45_4 C42_3 O1_3 67.6(14) . . ?
C44_4 C42_3 O1_3 110.4(18) . . ?
C45_4 C42_3 C43_3 107.9(18) . . ?
C44_4 C42_3 C43_3 25.4(9) . . ?
O1_3 C42_3 C43_3 109.2(5) . . ?
C45_4 C42_3 O1_4 67.9(17) . . ?
C44_4 C42_3 O1_4 111(3) . . ?
O1_3 C42_3 O1_4 1(4) . . ?
C43_3 C42_3 O1_4 110(3) . . ?
C45_4 C42_3 C43_4 130(2) . . ?
C44_4 C42_3 C43_4 58.7(9) . . ?
O1_3 C42_3 C43_4 93.1(10) . . ?
C43_3 C42_3 C43_4 34.0(8) . . ?
O1_4 C42_3 C43_4 94(2) . . ?
C45_4 C42_3 C42_4 115.4(17) . . ?
C44_4 C42_3 C42_4 100.7(14) . . ?
O1_3 C42_3 C42_4 50.1(8) . . ?
C43_3 C42_3 C42_4 81.3(7) . . ?
O1_4 C42_3 C42_4 50.1(9) . . ?
C43_4 C42_3 C42_4 50.7(7) . . ?
C45_4 C42_3 H42A_3 140.4 . . ?
C44_4 C42_3 H42A_3 128.6 . . ?
O1_3 C42_3 H42A_3 109.8 . . ?
C43_3 C42_3 H42A_3 109.8 . . ?
O1_4 C42_3 H42A_3 108.9 . . ?
C43_4 C42_3 H42A_3 88.7 . . ?
C42_4 C42_3 H42A_3 82.1 . . ?
C45_4 C42_3 H42B_3 46.0 . . ?
C44_4 C42_3 H42B_3 86.3 . . ?
O1_3 C42_3 H42B_3 109.8 . . ?
C43_3 C42_3 H42B_3 109.8 . . ?
O1_4 C42_3 H42B_3 109.9 . . ?
C43_4 C42_3 H42B_3 143.6 . . ?
C42_4 C42_3 H42B_3 159.9 . . ?
H42A_3 C42_3 H42B_3 108.3 . . ?
C44_4 C43_3 C43_4 145(3) . . ?
C44_4 C43_3 C42_3 65(3) . . ?
C43_4 C43_3 C42_3 84.0(15) . . ?
C44_4 C43_3 C44_3 115(4) . . ?
C43_4 C43_3 C44_3 56(2) . . ?
C42_3 C43_3 C44_3 105.3(3) . . ?
C44_4 C43_3 C45_4 43(2) . . ?
C43_4 C43_3 C45_4 102.3(14) . . ?
C42_3 C43_3 C45_4 24.7(8) . . ?
C44_3 C43_3 C45_4 101.9(8) . . ?
C44_4 C43_3 H43A_3 133.3 . . ?
C43_4 C43_3 H43A_3 71.4 . . ?
C42_3 C43_3 H43A_3 110.7 . . ?
C44_3 C43_3 H43A_3 110.7 . . ?
C45_4 C43_3 H43A_3 132.5 . . ?
C44_4 C43_3 H43B_3 46.5 . . ?
C43_4 C43_3 H43B_3 163.2 . . ?
C42_3 C43_3 H43B_3 110.7 . . ?
C44_3 C43_3 H43B_3 110.7 . . ?
C45_4 C43_3 H43B_3 89.9 . . ?
H43A_3 C43_3 H43B_3 108.8 . . ?
C43_4 C44_3 C43_3 38.1(9) . . ?
C43_4 C44_3 C45_3 86.7(10) . . ?
C43_3 C44_3 C45_3 104.1(3) . . ?
C43_4 C44_3 C42_4 53.8(11) . . ?
C43_3 C44_3 C42_4 78.9(8) . . ?
C45_3 C44_3 C42_4 33.3(8) . . ?
C43_4 C44_3 C44_4 52.9(12) . . ?
C43_3 C44_3 C44_4 17.8(11) . . ?
C45_3 C44_3 C44_4 99.0(7) . . ?
C42_4 C44_3 C44_4 81.6(10) . . ?
C43_4 C44_3 H44A_3 86.7 . . ?
C43_3 C44_3 H44A_3 110.9 . . ?
C45_3 C44_3 H44A_3 110.9 . . ?
C42_4 C44_3 H44A_3 100.8 . . ?
C44_4 C44_3 H44A_3 128.0 . . ?
C43_4 C44_3 H44B_3 148.8 . . ?
C43_3 C44_3 H44B_3 110.9 . . ?
C45_3 C44_3 H44B_3 110.9 . . ?
C42_4 C44_3 H44B_3 141.7 . . ?
C44_4 C44_3 H44B_3 97.8 . . ?
H44A_3 C44_3 H44B_3 109.0 . . ?
C42_4 C45_3 O1_4 69(3) . . ?
C42_4 C45_3 O1_3 66.4(14) . . ?
O1_4 C45_3 O1_3 5.0(11) . . ?
C42_4 C45_3 C44_3 89.5(12) . . ?
O1_4 C45_3 C44_3 110.1(12) . . ?
O1_3 C45_3 C44_3 105.5(3) . . ?
C42_4 C45_3 C43_4 49.1(13) . . ?
O1_4 C45_3 C43_4 87.0(16) . . ?
O1_3 C45_3 C43_4 82.2(7) . . ?
C44_3 C45_3 C43_4 40.8(9) . . ?
C42_4 C45_3 H45A_3 159.3 . . ?
O1_4 C45_3 H45A_3 106.8 . . ?
O1_3 C45_3 H45A_3 110.6 . . ?
C44_3 C45_3 H45A_3 110.6 . . ?
C43_4 C45_3 H45A_3 151.3 . . ?
C42_4 C45_3 H45B_3 57.3 . . ?
O1_4 C45_3 H45B_3 109.8 . . ?
O1_3 C45_3 H45B_3 110.6 . . ?
C44_3 C45_3 H45B_3 110.6 . . ?
C43_4 C45_3 H45B_3 89.0 . . ?
H45A_3 C45_3 H45B_3 108.8 . . ?
C42_4 O1_4 C45_3 41.0(16) . . ?
C42_4 O1_4 C45_4 105(2) . . ?
C45_3 O1_4 C45_4 119(3) . . ?
C42_4 O1_4 C42_3 73.7(18) . . ?
C45_3 O1_4 C42_3 100.6(17) . . ?
C45_4 O1_4 C42_3 32.5(12) . . ?
C42_4 O1_4 Li1 121(4) . . ?
C45_3 O1_4 Li1 132.7(17) . . ?
C45_4 O1_4 Li1 107(4) . . ?
C42_3 O1_4 Li1 116(5) . . ?
C45_3 C42_4 O1_3 72.5(16) . . ?
C45_3 C42_4 O1_4 70(4) . . ?
O1_3 C42_4 O1_4 5.0(13) . . ?
C45_3 C42_4 C43_4 100(2) . . ?
O1_3 C42_4 C43_4 102.9(14) . . ?
O1_4 C42_4 C43_4 107.6(16) . . ?
C45_3 C42_4 C42_3 107.6(17) . . ?
O1_3 C42_4 C42_3 51.3(7) . . ?
O1_4 C42_4 C42_3 56.2(19) . . ?
C43_4 C42_4 C42_3 60.8(11) . . ?
C45_3 C42_4 C44_3 57.3(13) . . ?
O1_3 C42_4 C44_3 94.3(15) . . ?
O1_4 C42_4 C44_3 96(3) . . ?
C43_4 C42_4 C44_3 43.4(14) . . ?
C42_3 C42_4 C44_3 83.0(9) . . ?
C45_3 C42_4 H42A_4 47.1 . . ?
O1_3 C42_4 H42A_4 114.1 . . ?
O1_4 C42_4 H42A_4 110.2 . . ?
C43_4 C42_4 H42A_4 110.2 . . ?
C42_3 C42_4 H42A_4 153.5 . . ?
C44_3 C42_4 H42A_4 75.7 . . ?
C45_3 C42_4 H42B_4 147.2 . . ?
O1_3 C42_4 H42B_4 110.8 . . ?
O1_4 C42_4 H42B_4 110.2 . . ?
C43_4 C42_4 H42B_4 110.2 . . ?
C42_3 C42_4 H42B_4 98.0 . . ?
C44_3 C42_4 H42B_4 148.7 . . ?
H42A_4 C42_4 H42B_4 108.5 . . ?
C43_3 C43_4 C44_3 86(2) . . ?
C43_3 C43_4 C42_4 122.2(18) . . ?
C44_3 C43_4 C42_4 82.8(18) . . ?
C43_3 C43_4 C44_4 14.0(12) . . ?
C44_3 C43_4 C44_4 85(2) . . ?
C42_4 C43_4 C44_4 108.3(15) . . ?
C43_3 C43_4 C42_3 61.9(12) . . ?
C44_3 C43_4 C42_3 108.1(14) . . ?
C42_4 C43_4 C42_3 68.5(11) . . ?
C44_4 C43_4 C42_3 49.7(12) . . ?
C43_3 C43_4 C45_3 109.2(19) . . ?
C44_3 C43_4 C45_3 52.5(9) . . ?
C42_4 C43_4 C45_3 30.7(12) . . ?
C44_4 C43_4 C45_3 98.0(17) . . ?
C42_3 C43_4 C45_3 78.7(8) . . ?
C43_3 C43_4 H43A_4 101.4 . . ?
C44_3 C43_4 H43A_4 46.1 . . ?
C42_4 C43_4 H43A_4 110.0 . . ?
C44_4 C43_4 H43A_4 110.0 . . ?
C42_3 C43_4 H43A_4 152.5 . . ?
C45_3 C43_4 H43A_4 87.8 . . ?
C43_3 C43_4 H43B_4 103.9 . . ?
C44_3 C43_4 H43B_4 154.4 . . ?
C42_4 C43_4 H43B_4 110.0 . . ?
C44_4 C43_4 H43B_4 110.0 . . ?
C42_3 C43_4 H43B_4 97.2 . . ?
C45_3 C43_4 H43B_4 139.3 . . ?
H43A_4 C43_4 H43B_4 108.4 . . ?
C43_3 C44_4 C42_3 90(3) . . ?
C43_3 C44_4 C43_4 21.0(17) . . ?
C42_3 C44_4 C43_4 71.6(14) . . ?
C43_3 C44_4 C45_4 120(3) . . ?
C42_3 C44_4 C45_4 33.5(11) . . ?
C43_4 C44_4 C45_4 99.4(15) . . ?
C43_3 C44_4 C44_3 47(3) . . ?
C42_3 C44_4 C44_3 94.0(13) . . ?
C43_4 C44_4 C44_3 41.9(15) . . ?
C45_4 C44_4 C44_3 103.6(16) . . ?
C43_3 C44_4 H44A_4 105.0 . . ?
C42_3 C44_4 H44A_4 139.8 . . ?
C43_4 C44_4 H44A_4 111.9 . . ?
C45_4 C44_4 H44A_4 111.9 . . ?
C44_3 C44_4 H44A_4 71.9 . . ?
C43_3 C44_4 H44B_4 97.4 . . ?
C42_3 C44_4 H44B_4 105.1 . . ?
C43_4 C44_4 H44B_4 111.9 . . ?
C45_4 C44_4 H44B_4 111.9 . . ?
C44_3 C44_4 H44B_4 139.9 . . ?
H44A_4 C44_4 H44B_4 109.6 . . ?
C42_3 C45_4 O1_3 77.0(12) . . ?
C42_3 C45_4 O1_4 80(2) . . ?
O1_3 C45_4 O1_4 2.7(11) . . ?
C42_3 C45_4 C44_4 61.6(18) . . ?
O1_3 C45_4 C44_4 104.5(16) . . ?
O1_4 C45_4 C44_4 107(2) . . ?
C42_3 C45_4 C43_3 47.4(12) . . ?
O1_3 C45_4 C43_3 91.2(11) . . ?
O1_4 C45_4 C43_3 93.7(17) . . ?
C44_4 C45_4 C43_3 16.7(9) . . ?
C42_3 C45_4 Li1 95.8(15) . . ?
O1_3 C45_4 Li1 44.4(8) . . ?
O1_4 C45_4 Li1 43(3) . . ?
C44_4 C45_4 Li1 147.4(12) . . ?
C43_3 C45_4 Li1 131.6(8) . . ?
C42_3 C45_4 H45A_4 70.1 . . ?
O1_3 C45_4 H45A_4 110.2 . . ?
O1_4 C45_4 H45A_4 110.4 . . ?
C44_4 C45_4 H45A_4 110.4 . . ?
C43_3 C45_4 H45A_4 106.9 . . ?
Li1 C45_4 H45A_4 79.7 . . ?
C42_3 C45_4 H45B_4 169.3 . . ?
O1_3 C45_4 H45B_4 112.8 . . ?
O1_4 C45_4 H45B_4 110.4 . . ?
C44_4 C45_4 H45B_4 110.4 . . ?
C43_3 C45_4 H45B_4 125.8 . . ?
Li1 C45_4 H45B_4 94.3 . . ?
H45A_4 C45_4 H45B_4 108.6 . . ?
C50_5 O3_5 C53_5 108.4(2) . . ?
C50_5 O3_5 Li1 117.2(2) . . ?
C53_5 O3_5 Li1 131.5(2) . . ?
O3_5 C50_5 C51_5 105.1(2) . . ?
O3_5 C50_5 H50A_5 110.7 . . ?
C51_5 C50_5 H50A_5 110.7 . . ?
O3_5 C50_5 H50B_5 110.7 . . ?
C51_5 C50_5 H50B_5 110.7 . . ?
H50A_5 C50_5 H50B_5 108.8 . . ?
C50_5 C51_5 C52_5 102.0(2) . . ?
C50_5 C51_5 H51A_5 111.4 . . ?
C52_5 C51_5 H51A_5 111.4 . . ?
C50_5 C51_5 H51B_5 111.4 . . ?
C52_5 C51_5 H51B_5 111.4 . . ?
H51A_5 C51_5 H51B_5 109.2 . . ?
C53_5 C52_5 C51_5 103.7(2) . . ?
C53_5 C52_5 H52A_5 111.0 . . ?
C51_5 C52_5 H52A_5 111.0 . . ?
C53_5 C52_5 H52B_5 111.0 . . ?
C51_5 C52_5 H52B_5 111.0 . . ?
H52A_5 C52_5 H52B_5 109.0 . . ?
O3_5 C53_5 C52_5 107.3(2) . . ?
O3_5 C53_5 H53A_5 110.3 . . ?
C52_5 C53_5 H53A_5 110.3 . . ?
O3_5 C53_5 H53B_5 110.3 . . ?
C52_5 C53_5 H53B_5 110.3 . . ?
H53A_5 C53_5 H53B_5 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C49_2 O2_1 C46_1 O2_2 164.0(13) . . . . ?
C49_1 O2_1 C46_1 O2_2 -123.9(9) . . . . ?
C48_2 O2_1 C46_1 O2_2 -138.6(10) . . . . ?
C46_2 O2_1 C46_1 O2_2 -55.2(7) . . . . ?
Li1 O2_1 C46_1 O2_2 32.2(8) . . . . ?
O2_2 O2_1 C46_1 C49_2 -164.0(13) . . . . ?
C49_1 O2_1 C46_1 C49_2 72.1(8) . . . . ?
C48_2 O2_1 C46_1 C49_2 57.4(7) . . . . ?
C46_2 O2_1 C46_1 C49_2 140.9(9) . . . . ?
Li1 O2_1 C46_1 C49_2 -131.8(9) . . . . ?
O2_2 O2_1 C46_1 C47_1 91.5(8) . . . . ?
C49_2 O2_1 C46_1 C47_1 -104.5(9) . . . . ?
C49_1 O2_1 C46_1 C47_1 -32.4(4) . . . . ?
C48_2 O2_1 C46_1 C47_1 -47.1(5) . . . . ?
C46_2 O2_1 C46_1 C47_1 36.3(4) . . . . ?
Li1 O2_1 C46_1 C47_1 123.7(3) . . . . ?
O2_2 O2_1 C46_1 C46_2 55.2(7) . . . . ?
C49_2 O2_1 C46_1 C46_2 -140.9(9) . . . . ?
C49_1 O2_1 C46_1 C46_2 -68.7(4) . . . . ?
C48_2 O2_1 C46_1 C46_2 -83.5(5) . . . . ?
Li1 O2_1 C46_1 C46_2 87.3(4) . . . . ?
O2_2 C46_1 C47_1 C47_2 64.5(13) . . . . ?
C49_2 C46_1 C47_1 C47_2 -16.7(14) . . . . ?
O2_1 C46_1 C47_1 C47_2 24.7(12) . . . . ?
C46_2 C46_1 C47_1 C47_2 78.3(11) . . . . ?
O2_2 C46_1 C47_1 C46_2 -13.8(9) . . . . ?
C49_2 C46_1 C47_1 C46_2 -95.0(10) . . . . ?
O2_1 C46_1 C47_1 C46_2 -53.6(7) . . . . ?
O2_2 C46_1 C47_1 C48_1 77.7(7) . . . . ?
C49_2 C46_1 C47_1 C48_1 -3.6(9) . . . . ?
O2_1 C46_1 C47_1 C48_1 37.9(4) . . . . ?
C46_2 C46_1 C47_1 C48_1 91.5(7) . . . . ?
O2_2 C46_1 C47_1 C48_2 82.3(7) . . . . ?
C49_2 C46_1 C47_1 C48_2 1.0(9) . . . . ?
O2_1 C46_1 C47_1 C48_2 42.5(5) . . . . ?
C46_2 C46_1 C47_1 C48_2 96.0(8) . . . . ?
C46_2 C47_1 C48_1 C47_2 -64(3) . . . . ?
C46_1 C47_1 C48_1 C47_2 -137(3) . . . . ?
C48_2 C47_1 C48_1 C47_2 -146(3) . . . . ?
C47_2 C47_1 C48_1 C48_2 146(3) . . . . ?
C46_2 C47_1 C48_1 C48_2 81.7(11) . . . . ?
C46_1 C47_1 C48_1 C48_2 8.6(10) . . . . ?
C47_2 C47_1 C48_1 C49_1 108(3) . . . . ?
C46_2 C47_1 C48_1 C49_1 44.1(6) . . . . ?
C46_1 C47_1 C48_1 C49_1 -28.9(4) . . . . ?
C48_2 C47_1 C48_1 C49_1 -37.6(9) . . . . ?
C47_2 C47_1 C48_1 C46_2 64(3) . . . . ?
C46_1 C47_1 C48_1 C46_2 -73.1(5) . . . . ?
C48_2 C47_1 C48_1 C46_2 -81.7(11) . . . . ?
O2_2 O2_1 C49_1 C48_2 -82.2(14) . . . . ?
C49_2 O2_1 C49_1 C48_2 24.4(11) . . . . ?
C46_1 O2_1 C49_1 C48_2 -29.7(9) . . . . ?
C46_2 O2_1 C49_1 C48_2 -81.1(9) . . . . ?
Li1 O2_1 C49_1 C48_2 176.7(9) . . . . ?
O2_2 O2_1 C49_1 C48_1 -39.7(11) . . . . ?
C49_2 O2_1 C49_1 C48_1 67.0(9) . . . . ?
C46_1 O2_1 C49_1 C48_1 12.9(4) . . . . ?
C48_2 O2_1 C49_1 C48_1 42.6(8) . . . . ?
C46_2 O2_1 C49_1 C48_1 -38.5(5) . . . . ?
Li1 O2_1 C49_1 C48_1 -140.8(3) . . . . ?
O2_2 O2_1 C49_1 C49_2 -106.7(13) . . . . ?
C46_1 O2_1 C49_1 C49_2 -54.1(8) . . . . ?
C48_2 O2_1 C49_1 C49_2 -24.4(11) . . . . ?
C46_2 O2_1 C49_1 C49_2 -105.5(10) . . . . ?
Li1 O2_1 C49_1 C49_2 152.2(10) . . . . ?
O2_2 O2_1 C49_1 C47_2 -27.9(11) . . . . ?
C49_2 O2_1 C49_1 C47_2 78.8(9) . . . . ?
C46_1 O2_1 C49_1 C47_2 24.7(6) . . . . ?
C48_2 O2_1 C49_1 C47_2 54.4(9) . . . . ?
C46_2 O2_1 C49_1 C47_2 -26.7(6) . . . . ?
Li1 O2_1 C49_1 C47_2 -129.0(6) . . . . ?
C47_2 C48_1 C49_1 C48_2 116(2) . . . . ?
C47_1 C48_1 C49_1 C48_2 92.2(10) . . . . ?
C46_2 C48_1 C49_1 C48_2 117.5(10) . . . . ?
C47_2 C48_1 C49_1 O2_1 35.0(18) . . . . ?
C48_2 C48_1 C49_1 O2_1 -81.1(9) . . . . ?
C47_1 C48_1 C49_1 O2_1 11.0(4) . . . . ?
C46_2 C48_1 C49_1 O2_1 36.4(5) . . . . ?
C47_2 C48_1 C49_1 C49_2 66.0(18) . . . . ?
C48_2 C48_1 C49_1 C49_2 -50.2(9) . . . . ?
C47_1 C48_1 C49_1 C49_2 42.0(4) . . . . ?
C46_2 C48_1 C49_1 C49_2 67.3(5) . . . . ?
C48_2 C48_1 C49_1 C47_2 -116(2) . . . . ?
C47_1 C48_1 C49_1 C47_2 -24.0(17) . . . . ?
C46_2 C48_1 C49_1 C47_2 1.3(18) . . . . ?
C49_2 O2_1 O2_2 C46_1 -14.1(11) . . . . ?
C49_1 O2_1 O2_2 C46_1 82.1(10) . . . . ?
C48_2 O2_1 O2_2 C46_1 47.5(11) . . . . ?
C46_2 O2_1 O2_2 C46_1 80.5(9) . . . . ?
Li1 O2_1 O2_2 C46_1 -151.5(7) . . . . ?
C49_2 O2_1 O2_2 C46_2 -94.6(13) . . . . ?
C46_1 O2_1 O2_2 C46_2 -80.5(9) . . . . ?
C49_1 O2_1 O2_2 C46_2 1.7(15) . . . . ?
C48_2 O2_1 O2_2 C46_2 -33.0(14) . . . . ?
Li1 O2_1 O2_2 C46_2 128.1(11) . . . . ?
C46_1 O2_1 O2_2 C49_2 14.1(11) . . . . ?
C49_1 O2_1 O2_2 C49_2 96.3(11) . . . . ?
C48_2 O2_1 O2_2 C49_2 61.6(9) . . . . ?
C46_2 O2_1 O2_2 C49_2 94.6(12) . . . . ?
Li1 O2_1 O2_2 C49_2 -137.4(8) . . . . ?
C49_2 O2_1 O2_2 Li1 137.4(8) . . . . ?
C46_1 O2_1 O2_2 Li1 151.5(7) . . . . ?
C49_1 O2_1 O2_2 Li1 -126.4(6) . . . . ?
C48_2 O2_1 O2_2 Li1 -161.0(7) . . . . ?
C46_2 O2_1 O2_2 Li1 -128.1(11) . . . . ?
C49_2 C46_1 O2_2 O2_1 10.4(8) . . . . ?
C47_1 C46_1 O2_2 O2_1 -98.7(7) . . . . ?
C46_2 C46_1 O2_2 O2_1 -110.2(9) . . . . ?
C49_2 C46_1 O2_2 C46_2 120.6(7) . . . . ?
O2_1 C46_1 O2_2 C46_2 110.2(9) . . . . ?
C47_1 C46_1 O2_2 C46_2 11.6(7) . . . . ?
O2_1 C46_1 O2_2 C49_2 -10.4(8) . . . . ?
C47_1 C46_1 O2_2 C49_2 -109.1(6) . . . . ?
C46_2 C46_1 O2_2 C49_2 -120.6(7) . . . . ?
C49_2 C46_1 O2_2 Li1 -59.0(18) . . . . ?
O2_1 C46_1 O2_2 Li1 -69.4(16) . . . . ?
C47_1 C46_1 O2_2 Li1 -168.0(15) . . . . ?
C46_2 C46_1 O2_2 Li1 -180(2) . . . . ?
C47_2 C47_1 C46_2 O2_2 -105.9(10) . . . . ?
C46_1 C47_1 C46_2 O2_2 10.5(7) . . . . ?
C48_1 C47_1 C46_2 O2_2 -89.9(9) . . . . ?
C48_2 C47_1 C46_2 O2_2 -60.0(9) . . . . ?
C46_1 C47_1 C46_2 C47_2 116.4(7) . . . . ?
C48_1 C47_1 C46_2 C47_2 16.0(7) . . . . ?
C48_2 C47_1 C46_2 C47_2 45.9(6) . . . . ?
C47_2 C47_1 C46_2 C46_1 -116.4(7) . . . . ?
C48_1 C47_1 C46_2 C46_1 -100.4(3) . . . . ?
C48_2 C47_1 C46_2 C46_1 -70.5(4) . . . . ?
C47_2 C47_1 C46_2 O2_1 -81.1(8) . . . . ?
C46_1 C47_1 C46_2 O2_1 35.4(3) . . . . ?
C48_1 C47_1 C46_2 O2_1 -65.0(5) . . . . ?
C48_2 C47_1 C46_2 O2_1 -35.1(6) . . . . ?
C47_2 C47_1 C46_2 C48_1 -16.0(7) . . . . ?
C46_1 C47_1 C46_2 C48_1 100.4(3) . . . . ?
C48_2 C47_1 C46_2 C48_1 29.9(4) . . . . ?
O2_1 O2_2 C46_2 C47_1 74.1(14) . . . . ?
C46_1 O2_2 C46_2 C47_1 -14.2(9) . . . . ?
C49_2 O2_2 C46_2 C47_1 34.2(14) . . . . ?
Li1 O2_2 C46_2 C47_1 165.6(8) . . . . ?
O2_1 O2_2 C46_2 C47_2 34.9(18) . . . . ?
C46_1 O2_2 C46_2 C47_2 -53.3(14) . . . . ?
C49_2 O2_2 C46_2 C47_2 -4.9(19) . . . . ?
Li1 O2_2 C46_2 C47_2 126.5(12) . . . . ?
O2_1 O2_2 C46_2 C46_1 88.2(9) . . . . ?
C49_2 O2_2 C46_2 C46_1 48.4(8) . . . . ?
Li1 O2_2 C46_2 C46_1 179.7(13) . . . . ?
C46_1 O2_2 C46_2 O2_1 -88.2(9) . . . . ?
C49_2 O2_2 C46_2 O2_1 -39.9(9) . . . . ?
Li1 O2_2 C46_2 O2_1 91.5(15) . . . . ?
O2_1 O2_2 C46_2 C48_1 25.0(13) . . . . ?
C46_1 O2_2 C46_2 C48_1 -63.2(8) . . . . ?
C49_2 O2_2 C46_2 C48_1 -14.9(13) . . . . ?
Li1 O2_2 C46_2 C48_1 116.5(8) . . . . ?
O2_2 C46_1 C46_2 C47_1 164.2(10) . . . . ?
C49_2 C46_1 C46_2 C47_1 102.2(9) . . . . ?
O2_1 C46_1 C46_2 C47_1 127.3(6) . . . . ?
C49_2 C46_1 C46_2 O2_2 -62.0(7) . . . . ?
O2_1 C46_1 C46_2 O2_2 -36.9(6) . . . . ?
C47_1 C46_1 C46_2 O2_2 -164.2(10) . . . . ?
O2_2 C46_1 C46_2 C47_2 130.1(12) . . . . ?
C49_2 C46_1 C46_2 C47_2 68.1(11) . . . . ?
O2_1 C46_1 C46_2 C47_2 93.1(9) . . . . ?
C47_1 C46_1 C46_2 C47_2 -34.1(7) . . . . ?
O2_2 C46_1 C46_2 O2_1 36.9(6) . . . . ?
C49_2 C46_1 C46_2 O2_1 -25.0(7) . . . . ?
C47_1 C46_1 C46_2 O2_1 -127.3(6) . . . . ?
O2_2 C46_1 C46_2 C48_1 115.5(8) . . . . ?
C49_2 C46_1 C46_2 C48_1 53.5(8) . . . . ?
O2_1 C46_1 C46_2 C48_1 78.5(4) . . . . ?
C47_1 C46_1 C46_2 C48_1 -48.7(3) . . . . ?
C48_2 C48_1 C47_2 C47_1 -40(4) . . . . ?
C49_1 C48_1 C47_2 C47_1 -79(3) . . . . ?
C46_2 C48_1 C47_2 C47_1 -80.9(19) . . . . ?
C48_2 C48_1 C47_2 C46_2 41(4) . . . . ?
C49_1 C48_1 C47_2 C46_2 2(3) . . . . ?
C47_1 C48_1 C47_2 C46_2 81(2) . . . . ?
C49_1 C48_1 C47_2 C48_2 -38.8(13) . . . . ?
C47_1 C48_1 C47_2 C48_2 40(4) . . . . ?
C46_2 C48_1 C47_2 C48_2 -41(4) . . . . ?
C48_2 C48_1 C47_2 C49_1 38.8(13) . . . . ?
C47_1 C48_1 C47_2 C49_1 79(3) . . . . ?
C46_2 C48_1 C47_2 C49_1 -2(3) . . . . ?
C46_2 C47_1 C47_2 C48_1 116(3) . . . . ?
C46_1 C47_1 C47_2 C48_1 47(3) . . . . ?
C48_2 C47_1 C47_2 C48_1 23(2) . . . . ?
C46_1 C47_1 C47_2 C46_2 -69.3(7) . . . . ?
C48_1 C47_1 C47_2 C46_2 -116(3) . . . . ?
C48_2 C47_1 C47_2 C46_2 -92.9(11) . . . . ?
C46_2 C47_1 C47_2 C48_2 92.9(11) . . . . ?
C46_1 C47_1 C47_2 C48_2 23.6(14) . . . . ?
C48_1 C47_1 C47_2 C48_2 -23(2) . . . . ?
C46_2 C47_1 C47_2 C49_1 62.1(10) . . . . ?
C46_1 C47_1 C47_2 C49_1 -7.1(14) . . . . ?
C48_1 C47_1 C47_2 C49_1 -54(2) . . . . ?
C48_2 C47_1 C47_2 C49_1 -30.8(6) . . . . ?
C47_1 C46_2 C47_2 C48_1 -126(3) . . . . ?
O2_2 C46_2 C47_2 C48_1 -42(3) . . . . ?
C46_1 C46_2 C47_2 C48_1 -74(3) . . . . ?
O2_1 C46_2 C47_2 C48_1 -27(3) . . . . ?
O2_2 C46_2 C47_2 C47_1 84.7(13) . . . . ?
C46_1 C46_2 C47_2 C47_1 52.6(7) . . . . ?
O2_1 C46_2 C47_2 C47_1 99.2(9) . . . . ?
C48_1 C46_2 C47_2 C47_1 126(3) . . . . ?
C47_1 C46_2 C47_2 C48_2 -103.4(13) . . . . ?
O2_2 C46_2 C47_2 C48_2 -18.7(18) . . . . ?
C46_1 C46_2 C47_2 C48_2 -50.7(12) . . . . ?
O2_1 C46_2 C47_2 C48_2 -4.2(12) . . . . ?
C48_1 C46_2 C47_2 C48_2 23(2) . . . . ?
C47_1 C46_2 C47_2 C49_1 -124.6(10) . . . . ?
O2_2 C46_2 C47_2 C49_1 -40.0(13) . . . . ?
C46_1 C46_2 C47_2 C49_1 -72.0(6) . . . . ?
O2_1 C46_2 C47_2 C49_1 -25.5(6) . . . . ?
C48_1 C46_2 C47_2 C49_1 2(2) . . . . ?
C48_2 C49_1 C47_2 C48_1 -48.4(18) . . . . ?
O2_1 C49_1 C47_2 C48_1 -146.9(17) . . . . ?
C49_2 C49_1 C47_2 C48_1 -113.5(18) . . . . ?
C48_2 C49_1 C47_2 C47_1 86.7(15) . . . . ?
O2_1 C49_1 C47_2 C47_1 -11.7(12) . . . . ?
C48_1 C49_1 C47_2 C47_1 135(3) . . . . ?
C49_2 C49_1 C47_2 C47_1 21.7(12) . . . . ?
C48_2 C49_1 C47_2 C46_2 133.4(13) . . . . ?
O2_1 C49_1 C47_2 C46_2 34.9(8) . . . . ?
C48_1 C49_1 C47_2 C46_2 -178(2) . . . . ?
C49_2 C49_1 C47_2 C46_2 68.3(8) . . . . ?
O2_1 C49_1 C47_2 C48_2 -98.5(9) . . . . ?
C48_1 C49_1 C47_2 C48_2 48.4(18) . . . . ?
C49_2 C49_1 C47_2 C48_2 -65.1(9) . . . . ?
O2_1 C49_1 C48_2 C48_1 108.5(7) . . . . ?
C49_2 C49_1 C48_2 C48_1 123.1(8) . . . . ?
C47_2 C49_1 C48_2 C48_1 23.1(7) . . . . ?
O2_1 C49_1 C48_2 C49_2 -14.6(6) . . . . ?
C48_1 C49_1 C48_2 C49_2 -123.1(8) . . . . ?
C47_2 C49_1 C48_2 C49_2 -100.1(6) . . . . ?
O2_1 C49_1 C48_2 C47_2 85.5(8) . . . . ?
C48_1 C49_1 C48_2 C47_2 -23.1(7) . . . . ?
C49_2 C49_1 C48_2 C47_2 100.1(6) . . . . ?
C48_1 C49_1 C48_2 O2_1 -108.5(7) . . . . ?
C49_2 C49_1 C48_2 O2_1 14.6(6) . . . . ?
C47_2 C49_1 C48_2 O2_1 -85.5(8) . . . . ?
O2_1 C49_1 C48_2 C47_1 59.8(7) . . . . ?
C48_1 C49_1 C48_2 C47_1 -48.7(5) . . . . ?
C49_2 C49_1 C48_2 C47_1 74.4(6) . . . . ?
C47_2 C49_1 C48_2 C47_1 -25.6(5) . . . . ?
C47_2 C48_1 C48_2 C49_1 -81(3) . . . . ?
C47_1 C48_1 C48_2 C49_1 -96.4(10) . . . . ?
C46_2 C48_1 C48_2 C49_1 -60.0(10) . . . . ?
C47_2 C48_1 C48_2 C49_2 4(3) . . . . ?
C49_1 C48_1 C48_2 C49_2 84.9(14) . . . . ?
C47_1 C48_1 C48_2 C49_2 -11.4(17) . . . . ?
C46_2 C48_1 C48_2 C49_2 24.9(17) . . . . ?
C49_1 C48_1 C48_2 C47_2 81(3) . . . . ?
C47_1 C48_1 C48_2 C47_2 -15(2) . . . . ?
C46_2 C48_1 C48_2 C47_2 21(2) . . . . ?
C47_2 C48_1 C48_2 O2_1 -28(3) . . . . ?
C49_1 C48_1 C48_2 O2_1 53.5(7) . . . . ?
C47_1 C48_1 C48_2 O2_1 -42.9(12) . . . . ?
C46_2 C48_1 C48_2 O2_1 -6.5(11) . . . . ?
C47_2 C48_1 C48_2 C47_1 15(2) . . . . ?
C49_1 C48_1 C48_2 C47_1 96.4(10) . . . . ?
C46_2 C48_1 C48_2 C47_1 36.4(5) . . . . ?
C48_1 C47_2 C48_2 C49_1 102(3) . . . . ?
C47_1 C47_2 C48_2 C49_1 -104.2(14) . . . . ?
C46_2 C47_2 C48_2 C49_1 -47.6(14) . . . . ?
C47_1 C47_2 C48_2 C48_1 153(3) . . . . ?
C46_2 C47_2 C48_2 C48_1 -150(3) . . . . ?
C49_1 C47_2 C48_2 C48_1 -102(3) . . . . ?
C48_1 C47_2 C48_2 C49_2 -177(3) . . . . ?
C47_1 C47_2 C48_2 C49_2 -23.3(15) . . . . ?
C46_2 C47_2 C48_2 C49_2 33.3(15) . . . . ?
C49_1 C47_2 C48_2 C49_2 80.9(10) . . . . ?
C48_1 C47_2 C48_2 O2_1 154(3) . . . . ?
C47_1 C47_2 C48_2 O2_1 -52.2(13) . . . . ?
C46_2 C47_2 C48_2 O2_1 4.4(13) . . . . ?
C49_1 C47_2 C48_2 O2_1 52.1(6) . . . . ?
C48_1 C47_2 C48_2 C47_1 -153(3) . . . . ?
C46_2 C47_2 C48_2 C47_1 56.6(9) . . . . ?
C49_1 C47_2 C48_2 C47_1 104.2(14) . . . . ?
O2_2 O2_1 C48_2 C49_1 116.8(12) . . . . ?
C49_2 O2_1 C48_2 C49_1 -150.8(14) . . . . ?
C46_1 O2_1 C48_2 C49_1 151.5(9) . . . . ?
C46_2 O2_1 C48_2 C49_1 94.2(10) . . . . ?
Li1 O2_1 C48_2 C49_1 -7.0(18) . . . . ?
O2_2 O2_1 C48_2 C48_1 29.6(17) . . . . ?
C49_2 O2_1 C48_2 C48_1 122.0(17) . . . . ?
C46_1 O2_1 C48_2 C48_1 64.3(12) . . . . ?
C49_1 O2_1 C48_2 C48_1 -87.2(15) . . . . ?
C46_2 O2_1 C48_2 C48_1 7.1(12) . . . . ?
Li1 O2_1 C48_2 C48_1 -94.2(16) . . . . ?
O2_2 O2_1 C48_2 C49_2 -92.4(13) . . . . ?
C46_1 O2_1 C48_2 C49_2 -57.7(10) . . . . ?
C49_1 O2_1 C48_2 C49_2 150.8(14) . . . . ?
C46_2 O2_1 C48_2 C49_2 -114.9(12) . . . . ?
Li1 O2_1 C48_2 C49_2 143.8(16) . . . . ?
O2_2 O2_1 C48_2 C47_2 19.1(14) . . . . ?
C49_2 O2_1 C48_2 C47_2 111.5(13) . . . . ?
C46_1 O2_1 C48_2 C47_2 53.8(9) . . . . ?
C49_1 O2_1 C48_2 C47_2 -97.7(13) . . . . ?
C46_2 O2_1 C48_2 C47_2 -3.5(10) . . . . ?
Li1 O2_1 C48_2 C47_2 -104.7(13) . . . . ?
O2_2 O2_1 C48_2 C47_1 -1.9(11) . . . . ?
C49_2 O2_1 C48_2 C47_1 90.5(11) . . . . ?
C46_1 O2_1 C48_2 C47_1 32.8(3) . . . . ?
C49_1 O2_1 C48_2 C47_1 -118.7(10) . . . . ?
C46_2 O2_1 C48_2 C47_1 -24.4(5) . . . . ?
Li1 O2_1 C48_2 C47_1 -125.7(10) . . . . ?
O2_2 O2_1 C49_2 C46_1 12.7(10) . . . . ?
C49_1 O2_1 C49_2 C46_1 -114.6(5) . . . . ?
C48_2 O2_1 C49_2 C46_1 -100.2(8) . . . . ?
C46_2 O2_1 C49_2 C46_1 -32.9(7) . . . . ?
Li1 O2_1 C49_2 C46_1 99.7(12) . . . . ?
C46_1 O2_1 C49_2 O2_2 -12.7(10) . . . . ?
C49_1 O2_1 C49_2 O2_2 -127.3(7) . . . . ?
C48_2 O2_1 C49_2 O2_2 -112.9(9) . . . . ?
C46_2 O2_1 C49_2 O2_2 -45.6(6) . . . . ?
Li1 O2_1 C49_2 O2_2 87.0(13) . . . . ?
O2_2 O2_1 C49_2 C48_2 112.9(9) . . . . ?
C46_1 O2_1 C49_2 C48_2 100.2(8) . . . . ?
C49_1 O2_1 C49_2 C48_2 -14.4(7) . . . . ?
C46_2 O2_1 C49_2 C48_2 67.3(9) . . . . ?
Li1 O2_1 C49_2 C48_2 -160.1(8) . . . . ?
O2_2 O2_1 C49_2 C49_1 127.3(7) . . . . ?
C46_1 O2_1 C49_2 C49_1 114.6(5) . . . . ?
C48_2 O2_1 C49_2 C49_1 14.4(7) . . . . ?
C46_2 O2_1 C49_2 C49_1 81.7(5) . . . . ?
Li1 O2_1 C49_2 C49_1 -145.7(11) . . . . ?
O2_2 O2_1 C49_2 Li1 -87.0(13) . . . . ?
C46_1 O2_1 C49_2 Li1 -99.7(12) . . . . ?
C49_1 O2_1 C49_2 Li1 145.7(11) . . . . ?
C48_2 O2_1 C49_2 Li1 160.1(8) . . . . ?
C46_2 O2_1 C49_2 Li1 -132.6(14) . . . . ?
O2_2 C46_1 C49_2 O2_1 -10.2(8) . . . . ?
C47_1 C46_1 C49_2 O2_1 89.0(8) . . . . ?
C46_2 C46_1 C49_2 O2_1 40.3(9) . . . . ?
O2_1 C46_1 C49_2 O2_2 10.2(8) . . . . ?
C47_1 C46_1 C49_2 O2_2 99.2(6) . . . . ?
C46_2 C46_1 C49_2 O2_2 50.5(5) . . . . ?
O2_2 C46_1 C49_2 C48_2 -100.5(10) . . . . ?
O2_1 C46_1 C49_2 C48_2 -90.3(10) . . . . ?
C47_1 C46_1 C49_2 C48_2 -1.3(11) . . . . ?
C46_2 C46_1 C49_2 C48_2 -50.0(11) . . . . ?
O2_2 C46_1 C49_2 C49_1 -66.5(9) . . . . ?
O2_1 C46_1 C49_2 C49_1 -56.3(7) . . . . ?
C47_1 C46_1 C49_2 C49_1 32.7(10) . . . . ?
C46_2 C46_1 C49_2 C49_1 -16.0(10) . . . . ?
O2_2 C46_1 C49_2 Li1 18.0(6) . . . . ?
O2_1 C46_1 C49_2 Li1 28.1(5) . . . . ?
C47_1 C46_1 C49_2 Li1 117.2(4) . . . . ?
C46_2 C46_1 C49_2 Li1 68.4(5) . . . . ?
C46_1 O2_2 C49_2 O2_1 162.8(14) . . . . ?
C46_2 O2_2 C49_2 O2_1 99.2(14) . . . . ?
Li1 O2_2 C49_2 O2_1 -43.7(9) . . . . ?
O2_1 O2_2 C49_2 C46_1 -162.8(14) . . . . ?
C46_2 O2_2 C49_2 C46_1 -63.6(10) . . . . ?
Li1 O2_2 C49_2 C46_1 153.5(9) . . . . ?
O2_1 O2_2 C49_2 C48_2 -72.2(13) . . . . ?
C46_1 O2_2 C49_2 C48_2 90.6(11) . . . . ?
C46_2 O2_2 C49_2 C48_2 27.0(16) . . . . ?
Li1 O2_2 C49_2 C48_2 -115.9(10) . . . . ?
O2_1 O2_2 C49_2 C49_1 -44.2(8) . . . . ?
C46_1 O2_2 C49_2 C49_1 118.5(8) . . . . ?
C46_2 O2_2 C49_2 C49_1 54.9(12) . . . . ?
Li1 O2_2 C49_2 C49_1 -88.0(6) . . . . ?
O2_1 O2_2 C49_2 Li1 43.7(9) . . . . ?
C46_1 O2_2 C49_2 Li1 -153.5(9) . . . . ?
C46_2 O2_2 C49_2 Li1 142.9(14) . . . . ?
C49_1 C48_2 C49_2 O2_1 23.1(11) . . . . ?
C48_1 C48_2 C49_2 O2_1 -73.0(19) . . . . ?
C47_2 C48_2 C49_2 O2_1 -71.4(13) . . . . ?
C47_1 C48_2 C49_2 O2_1 -81.6(9) . . . . ?
C49_1 C48_2 C49_2 C46_1 105.6(11) . . . . ?
C48_1 C48_2 C49_2 C46_1 10(2) . . . . ?
C47_2 C48_2 C49_2 C46_1 11.1(13) . . . . ?
O2_1 C48_2 C49_2 C46_1 82.5(7) . . . . ?
C47_1 C48_2 C49_2 C46_1 0.9(8) . . . . ?
C49_1 C48_2 C49_2 O2_2 57.3(13) . . . . ?
C48_1 C48_2 C49_2 O2_2 -39(2) . . . . ?
C47_2 C48_2 C49_2 O2_2 -37.1(14) . . . . ?
O2_1 C48_2 C49_2 O2_2 34.3(6) . . . . ?
C47_1 C48_2 C49_2 O2_2 -47.4(10) . . . . ?
C48_1 C48_2 C49_2 C49_1 -96.0(17) . . . . ?
C47_2 C48_2 C49_2 C49_1 -94.5(12) . . . . ?
O2_1 C48_2 C49_2 C49_1 -23.1(11) . . . . ?
C47_1 C48_2 C49_2 C49_1 -104.7(9) . . . . ?
C49_1 C48_2 C49_2 Li1 12.4(10) . . . . ?
C48_1 C48_2 C49_2 Li1 -83.6(19) . . . . ?
C47_2 C48_2 C49_2 Li1 -82.1(11) . . . . ?
O2_1 C48_2 C49_2 Li1 -10.7(5) . . . . ?
C47_1 C48_2 C49_2 Li1 -92.3(6) . . . . ?
C48_2 C49_1 C49_2 O2_1 -153.4(12) . . . . ?
C48_1 C49_1 C49_2 O2_1 -118.7(8) . . . . ?
C47_2 C49_1 C49_2 O2_1 -99.6(8) . . . . ?
C48_2 C49_1 C49_2 C46_1 -82.7(12) . . . . ?
O2_1 C49_1 C49_2 C46_1 70.6(6) . . . . ?
C48_1 C49_1 C49_2 C46_1 -48.0(9) . . . . ?
C47_2 C49_1 C49_2 C46_1 -29.0(9) . . . . ?
C48_2 C49_1 C49_2 O2_2 -125.2(11) . . . . ?
O2_1 C49_1 C49_2 O2_2 28.2(5) . . . . ?
C48_1 C49_1 C49_2 O2_2 -90.5(7) . . . . ?
C47_2 C49_1 C49_2 O2_2 -71.5(7) . . . . ?
O2_1 C49_1 C49_2 C48_2 153.4(12) . . . . ?
C48_1 C49_1 C49_2 C48_2 34.7(7) . . . . ?
C47_2 C49_1 C49_2 C48_2 53.8(7) . . . . ?
C48_2 C49_1 C49_2 Li1 -169.1(9) . . . . ?
O2_1 C49_1 C49_2 Li1 -15.7(6) . . . . ?
C48_1 C49_1 C49_2 Li1 -134.4(3) . . . . ?
C47_2 C49_1 C49_2 Li1 -115.3(4) . . . . ?
B1 C1 N1 C9 18.0(3) . . . . ?
C6 C1 N1 C9 -164.49(19) . . . . ?
B1 C1 N1 C2 -155.5(2) . . . . ?
C6 C1 N1 C2 22.0(2) . . . . ?
N1 C1 B1 C21 -177.5(2) . . . . ?
C6 C1 B1 C21 5.7(4) . . . . ?
C9 N1 C2 C5 -176.65(19) . . . . ?
C1 N1 C2 C5 -2.9(2) . . . . ?
C9 N1 C2 C3 -58.7(3) . . . . ?
C1 N1 C2 C3 115.0(2) . . . . ?
C9 N1 C2 C4 62.4(3) . . . . ?
C1 N1 C2 C4 -123.9(2) . . . . ?
N1 C1 C6 C8 -150.01(19) . . . . ?
B1 C1 C6 C8 27.2(3) . . . . ?
N1 C1 C6 C5 -31.0(2) . . . . ?
B1 C1 C6 C5 146.2(2) . . . . ?
N1 C1 C6 C7 86.3(2) . . . . ?
B1 C1 C6 C7 -96.4(3) . . . . ?
N1 C2 C5 C6 -17.8(2) . . . . ?
C3 C2 C5 C6 -138.3(2) . . . . ?
C4 C2 C5 C6 102.8(2) . . . . ?
C8 C6 C5 C2 152.10(19) . . . . ?
C1 C6 C5 C2 30.8(2) . . . . ?
C7 C6 C5 C2 -87.8(2) . . . . ?
C1 N1 C9 C10 95.9(3) . . . . ?
C2 N1 C9 C10 -91.0(3) . . . . ?
C1 N1 C9 C17 -85.7(3) . . . . ?
C2 N1 C9 C17 87.4(3) . . . . ?
C17 C9 C10 C14 -4.5(3) . . . . ?
N1 C9 C10 C14 173.9(2) . . . . ?
C17 C9 C10 C11 173.4(2) . . . . ?
N1 C9 C10 C11 -8.2(3) . . . . ?
C14 C10 C11 C13 -55.5(3) . . . . ?
C9 C10 C11 C13 126.6(2) . . . . ?
C14 C10 C11 C12 66.6(3) . . . . ?
C9 C10 C11 C12 -111.3(3) . . . . ?
C9 C10 C14 C15 1.9(4) . . . . ?
C11 C10 C14 C15 -176.1(2) . . . . ?
C10 C14 C15 C16 1.7(4) . . . . ?
C10 C9 C17 C16 3.8(3) . . . . ?
N1 C9 C17 C16 -174.6(2) . . . . ?
C10 C9 C17 C18 -174.2(2) . . . . ?
N1 C9 C17 C18 7.4(3) . . . . ?
C14 C15 C16 C17 -2.4(4) . . . . ?
C9 C17 C16 C15 -0.3(4) . . . . ?
C18 C17 C16 C15 177.8(2) . . . . ?
C16 C17 C18 C20 -61.4(3) . . . . ?
C9 C17 C18 C20 116.6(2) . . . . ?
C16 C17 C18 C19 60.0(3) . . . . ?
C9 C17 C18 C19 -122.0(2) . . . . ?
C23 N3 C21 N2 0.0(2) . . . . ?
C33 N3 C21 N2 -167.9(2) . . . . ?
C23 N3 C21 B1 174.2(2) . . . . ?
C33 N3 C21 B1 6.3(4) . . . . ?
C22 N2 C21 N3 -0.1(2) . . . . ?
C24 N2 C21 N3 177.09(19) . . . . ?
C22 N2 C21 B1 -174.9(2) . . . . ?
C24 N2 C21 B1 2.3(3) . . . . ?
C1 B1 C21 N3 53.2(4) . . . . ?
C1 B1 C21 N2 -133.7(3) . . . . ?
C21 N2 C22 C23 0.1(3) . . . . ?
C24 N2 C22 C23 -177.2(2) . . . . ?
C21 N2 C22 Li1 175.2(3) . . . . ?
C24 N2 C22 Li1 -2.1(4) . . . . ?
N2 C22 C23 N3 -0.1(3) . . . . ?
Li1 C22 C23 N3 -176.8(2) . . . . ?
C21 N3 C23 C22 0.1(3) . . . . ?
C33 N3 C23 C22 168.5(2) . . . . ?
C21 N2 C24 C25 -100.5(3) . . . . ?
C22 N2 C24 C25 76.6(3) . . . . ?
C21 N2 C24 C31 84.6(3) . . . . ?
C22 N2 C24 C31 -98.3(3) . . . . ?
C31 C24 C25 C27 2.0(3) . . . . ?
N2 C24 C25 C27 -172.8(2) . . . . ?
C31 C24 C25 C26 -179.3(2) . . . . ?
N2 C24 C25 C26 5.9(3) . . . . ?
C24 C25 C27 C28 -1.6(3) . . . . ?
C26 C25 C27 C28 179.7(2) . . . . ?
C25 C27 C28 C30 -0.2(4) . . . . ?
C25 C27 C28 C29 179.4(2) . . . . ?
C27 C28 C30 C31 1.6(4) . . . . ?
C29 C28 C30 C31 -178.0(2) . . . . ?
C25 C24 C31 C30 -0.6(4) . . . . ?
N2 C24 C31 C30 174.1(2) . . . . ?
C25 C24 C31 C32 -179.6(2) . . . . ?
N2 C24 C31 C32 -4.9(4) . . . . ?
C28 C30 C31 C24 -1.2(4) . . . . ?
C28 C30 C31 C32 177.7(2) . . . . ?
C21 N3 C33 C40 -127.5(2) . . . . ?
C23 N3 C33 C40 66.1(3) . . . . ?
C21 N3 C33 C34 58.6(3) . . . . ?
C23 N3 C33 C34 -107.8(3) . . . . ?
C40 C33 C34 C36 7.8(3) . . . . ?
N3 C33 C34 C36 -178.4(2) . . . . ?
C40 C33 C34 C35 -169.5(2) . . . . ?
N3 C33 C34 C35 4.3(3) . . . . ?
C33 C34 C36 C37 -3.1(3) . . . . ?
C35 C34 C36 C37 174.3(2) . . . . ?
C34 C36 C37 C39 -2.3(3) . . . . ?
C34 C36 C37 C38 -179.7(2) . . . . ?
C36 C37 C39 C40 3.3(4) . . . . ?
C38 C37 C39 C40 -179.4(2) . . . . ?
C37 C39 C40 C33 1.3(3) . . . . ?
C37 C39 C40 C41 -177.5(2) . . . . ?
C34 C33 C40 C39 -7.0(3) . . . . ?
N3 C33 C40 C39 179.3(2) . . . . ?
C34 C33 C40 C41 171.7(2) . . . . ?
N3 C33 C40 C41 -2.0(3) . . . . ?
C42_4 O1_3 C42_3 C45_4 162(2) . . . . ?
C45_3 O1_3 C42_3 C45_4 131(2) . . . . ?
Li1 O1_3 C42_3 C45_4 -82(2) . . . . ?
C45_4 O1_3 C42_3 C44_4 -75(2) . . . . ?
C42_4 O1_3 C42_3 C44_4 87.0(16) . . . . ?
C45_3 O1_3 C42_3 C44_4 56.0(12) . . . . ?
Li1 O1_3 C42_3 C44_4 -157.3(11) . . . . ?
C45_4 O1_3 C42_3 C43_3 -102(2) . . . . ?
C42_4 O1_3 C42_3 C43_3 60.0(13) . . . . ?
C45_3 O1_3 C42_3 C43_3 29.0(7) . . . . ?
Li1 O1_3 C42_3 C43_3 175.7(4) . . . . ?
C45_4 O1_3 C42_3 O1_4 111(74) . . . . ?
C42_4 O1_3 C42_3 O1_4 -87(74) . . . . ?
C45_3 O1_3 C42_3 O1_4 -118(74) . . . . ?
Li1 O1_3 C42_3 O1_4 28(74) . . . . ?
C45_4 O1_3 C42_3 C43_4 -133(2) . . . . ?
C42_4 O1_3 C42_3 C43_4 29.3(14) . . . . ?
C45_3 O1_3 C42_3 C43_4 -1.7(11) . . . . ?
Li1 O1_3 C42_3 C43_4 145.0(10) . . . . ?
C45_4 O1_3 C42_3 C42_4 -162(2) . . . . ?
C45_3 O1_3 C42_3 C42_4 -31.0(11) . . . . ?
Li1 O1_3 C42_3 C42_4 115.7(14) . . . . ?
C45_4 C42_3 C43_3 C44_4 26(4) . . . . ?
O1_3 C42_3 C43_3 C44_4 97(4) . . . . ?
O1_4 C42_3 C43_3 C44_4 98(4) . . . . ?
C43_4 C42_3 C43_3 C44_4 163(5) . . . . ?
C42_4 C42_3 C43_3 C44_4 140(4) . . . . ?
C45_4 C42_3 C43_3 C43_4 -138(2) . . . . ?
C44_4 C42_3 C43_3 C43_4 -163(5) . . . . ?
O1_3 C42_3 C43_3 C43_4 -66(2) . . . . ?
O1_4 C42_3 C43_3 C43_4 -65(3) . . . . ?
C42_4 C42_3 C43_3 C43_4 -24(2) . . . . ?
C45_4 C42_3 C43_3 C44_3 -85.4(17) . . . . ?
C44_4 C42_3 C43_3 C44_3 -111(4) . . . . ?
O1_3 C42_3 C43_3 C44_3 -13.6(5) . . . . ?
O1_4 C42_3 C43_3 C44_3 -13(2) . . . . ?
C43_4 C42_3 C43_3 C44_3 52.1(19) . . . . ?
C42_4 C42_3 C43_3 C44_3 28.6(10) . . . . ?
C44_4 C42_3 C43_3 C45_4 -26(4) . . . . ?
O1_3 C42_3 C43_3 C45_4 71.8(16) . . . . ?
O1_4 C42_3 C43_3 C45_4 72(2) . . . . ?
C43_4 C42_3 C43_3 C45_4 138(2) . . . . ?
C42_4 C42_3 C43_3 C45_4 114.0(18) . . . . ?
C44_4 C43_3 C44_3 C43_4 -141(3) . . . . ?
C42_3 C43_3 C44_3 C43_4 -71.6(15) . . . . ?
C45_4 C43_3 C44_3 C43_4 -96.9(17) . . . . ?
C44_4 C43_3 C44_3 C45_3 -75(3) . . . . ?
C43_4 C43_3 C44_3 C45_3 65.5(15) . . . . ?
C42_3 C43_3 C44_3 C45_3 -6.2(5) . . . . ?
C45_4 C43_3 C44_3 C45_3 -31.4(9) . . . . ?
C44_4 C43_3 C44_3 C42_4 -97(3) . . . . ?
C43_4 C43_3 C44_3 C42_4 43.5(15) . . . . ?
C42_3 C43_3 C44_3 C42_4 -28.2(8) . . . . ?
C45_4 C43_3 C44_3 C42_4 -53.4(11) . . . . ?
C43_4 C43_3 C44_3 C44_4 141(3) . . . . ?
C42_3 C43_3 C44_3 C44_4 69(3) . . . . ?
C45_4 C43_3 C44_3 C44_4 44(3) . . . . ?
C45_4 O1_3 C45_3 C42_4 83(2) . . . . ?
C42_3 O1_3 C45_3 C42_4 50.1(13) . . . . ?
Li1 O1_3 C45_3 C42_4 -93.0(15) . . . . ?
C45_4 O1_3 C45_3 O1_4 -159(42) . . . . ?
C42_4 O1_3 C45_3 O1_4 118(41) . . . . ?
C42_3 O1_3 C45_3 O1_4 169(41) . . . . ?
Li1 O1_3 C45_3 O1_4 25(40) . . . . ?
C45_4 O1_3 C45_3 C44_3 0.5(19) . . . . ?
C42_4 O1_3 C45_3 C44_3 -82.4(13) . . . . ?
C42_3 O1_3 C45_3 C44_3 -32.3(7) . . . . ?
Li1 O1_3 C45_3 C44_3 -175.4(5) . . . . ?
C45_4 O1_3 C45_3 C43_4 34(2) . . . . ?
C42_4 O1_3 C45_3 C43_4 -48.6(13) . . . . ?
C42_3 O1_3 C45_3 C43_4 1.5(10) . . . . ?
Li1 O1_3 C45_3 C43_4 -141.6(11) . . . . ?
C43_4 C44_3 C45_3 C42_4 -7.8(14) . . . . ?
C43_3 C44_3 C45_3 C42_4 -42.0(13) . . . . ?
C44_4 C44_3 C45_3 C42_4 -59.4(16) . . . . ?
C43_4 C44_3 C45_3 O1_4 59(3) . . . . ?
C43_3 C44_3 C45_3 O1_4 25(3) . . . . ?
C42_4 C44_3 C45_3 O1_4 67(3) . . . . ?
C44_4 C44_3 C45_3 O1_4 8(4) . . . . ?
C43_4 C44_3 C45_3 O1_3 57.5(10) . . . . ?
C43_3 C44_3 C45_3 O1_3 23.3(5) . . . . ?
C42_4 C44_3 C45_3 O1_3 65.3(14) . . . . ?
C44_4 C44_3 C45_3 O1_3 5.9(11) . . . . ?
C43_3 C44_3 C45_3 C43_4 -34.2(9) . . . . ?
C42_4 C44_3 C45_3 C43_4 7.8(14) . . . . ?
C44_4 C44_3 C45_3 C43_4 -51.6(12) . . . . ?
O1_3 C45_3 O1_4 C42_4 -60(40) . . . . ?
C44_3 C45_3 O1_4 C42_4 -81.2(19) . . . . ?
C43_4 C45_3 O1_4 C42_4 -46.9(13) . . . . ?
C42_4 C45_3 O1_4 C45_4 78(5) . . . . ?
O1_3 C45_3 O1_4 C45_4 18(35) . . . . ?
C44_3 C45_3 O1_4 C45_4 -3(6) . . . . ?
C43_4 C45_3 O1_4 C45_4 31(5) . . . . ?
C42_4 C45_3 O1_4 C42_3 49(3) . . . . ?
O1_3 C45_3 O1_4 C42_3 -10(37) . . . . ?
C44_3 C45_3 O1_4 C42_3 -32(5) . . . . ?
C43_4 C45_3 O1_4 C42_3 3(3) . . . . ?
C42_4 C45_3 O1_4 Li1 -91(6) . . . . ?
O1_3 C45_3 O1_4 Li1 -151(46) . . . . ?
C44_3 C45_3 O1_4 Li1 -172(5) . . . . ?
C43_4 C45_3 O1_4 Li1 -138(6) . . . . ?
C45_4 C42_3 O1_4 C42_4 161(4) . . . . ?
C44_4 C42_3 O1_4 C42_4 86(3) . . . . ?
O1_3 C42_3 O1_4 C42_4 92(75) . . . . ?
C43_3 C42_3 O1_4 C42_4 59(3) . . . . ?
C43_4 C42_3 O1_4 C42_4 28(3) . . . . ?
C45_4 C42_3 O1_4 C45_3 129(5) . . . . ?
C44_4 C42_3 O1_4 C45_3 55(4) . . . . ?
O1_3 C42_3 O1_4 C45_3 60(75) . . . . ?
C43_3 C42_3 O1_4 C45_3 28(4) . . . . ?
C43_4 C42_3 O1_4 C45_3 -3(4) . . . . ?
C42_4 C42_3 O1_4 C45_3 -31.3(16) . . . . ?
C44_4 C42_3 O1_4 C45_4 -75(2) . . . . ?
O1_3 C42_3 O1_4 C45_4 -69(74) . . . . ?
C43_3 C42_3 O1_4 C45_4 -102(2) . . . . ?
C43_4 C42_3 O1_4 C45_4 -132(2) . . . . ?
C42_4 C42_3 O1_4 C45_4 -161(4) . . . . ?
C45_4 C42_3 O1_4 Li1 -82(2) . . . . ?
C44_4 C42_3 O1_4 Li1 -157(2) . . . . ?
O1_3 C42_3 O1_4 Li1 -151(75) . . . . ?
C43_3 C42_3 O1_4 Li1 176.2(16) . . . . ?
C43_4 C42_3 O1_4 Li1 146(2) . . . . ?
C42_4 C42_3 O1_4 Li1 117(5) . . . . ?
O1_4 C45_3 C42_4 O1_3 -4.7(18) . . . . ?
C44_3 C45_3 C42_4 O1_3 107.2(6) . . . . ?
C43_4 C45_3 C42_4 O1_3 100.5(14) . . . . ?
O1_3 C45_3 C42_4 O1_4 4.7(18) . . . . ?
C44_3 C45_3 C42_4 O1_4 111.9(16) . . . . ?
C43_4 C45_3 C42_4 O1_4 105.2(18) . . . . ?
O1_4 C45_3 C42_4 C43_4 -105.2(18) . . . . ?
O1_3 C45_3 C42_4 C43_4 -100.5(14) . . . . ?
C44_3 C45_3 C42_4 C43_4 6.7(13) . . . . ?
O1_4 C45_3 C42_4 C42_3 -42.7(17) . . . . ?
O1_3 C45_3 C42_4 C42_3 -38.0(8) . . . . ?
C44_3 C45_3 C42_4 C42_3 69.2(11) . . . . ?
C43_4 C45_3 C42_4 C42_3 62.4(12) . . . . ?
O1_4 C45_3 C42_4 C44_3 -111.9(16) . . . . ?
O1_3 C45_3 C42_4 C44_3 -107.2(6) . . . . ?
C43_4 C45_3 C42_4 C44_3 -6.7(13) . . . . ?
C45_4 O1_3 C42_4 C45_3 -120.1(18) . . . . ?
C42_3 O1_3 C42_4 C45_3 -131.2(12) . . . . ?
Li1 O1_3 C42_4 C45_3 113.6(12) . . . . ?
C45_4 O1_3 C42_4 O1_4 178(51) . . . . ?
C42_3 O1_3 C42_4 O1_4 167(50) . . . . ?
C45_3 O1_3 C42_4 O1_4 -62(50) . . . . ?
Li1 O1_3 C42_4 O1_4 52(49) . . . . ?
C45_4 O1_3 C42_4 C43_4 -23(3) . . . . ?
C42_3 O1_3 C42_4 C43_4 -34.4(19) . . . . ?
C45_3 O1_3 C42_4 C43_4 97(2) . . . . ?
Li1 O1_3 C42_4 C43_4 -149.6(16) . . . . ?
C45_4 O1_3 C42_4 C42_3 11.1(16) . . . . ?
C45_3 O1_3 C42_4 C42_3 131.2(12) . . . . ?
Li1 O1_3 C42_4 C42_3 -115.2(10) . . . . ?
C45_4 O1_3 C42_4 C44_3 -66(2) . . . . ?
C42_3 O1_3 C42_4 C44_3 -77.5(9) . . . . ?
C45_3 O1_3 C42_4 C44_3 53.7(11) . . . . ?
Li1 O1_3 C42_4 C44_3 167.3(6) . . . . ?
C45_4 O1_4 C42_4 C45_3 -118(5) . . . . ?
C42_3 O1_4 C42_4 C45_3 -129(3) . . . . ?
Li1 O1_4 C42_4 C45_3 121(4) . . . . ?
C45_3 O1_4 C42_4 O1_3 117(50) . . . . ?
C45_4 O1_4 C42_4 O1_3 -2(45) . . . . ?
C42_3 O1_4 C42_4 O1_3 -12(47) . . . . ?
Li1 O1_4 C42_4 O1_3 -123(53) . . . . ?
C45_3 O1_4 C42_4 C43_4 95(2) . . . . ?
C45_4 O1_4 C42_4 C43_4 -24(6) . . . . ?
C42_3 O1_4 C42_4 C43_4 -34(4) . . . . ?
Li1 O1_4 C42_4 C43_4 -144(3) . . . . ?
C45_3 O1_4 C42_4 C42_3 129(3) . . . . ?
C45_4 O1_4 C42_4 C42_3 11(3) . . . . ?
Li1 O1_4 C42_4 C42_3 -110(6) . . . . ?
C45_3 O1_4 C42_4 C44_3 51.8(12) . . . . ?
C45_4 O1_4 C42_4 C44_3 -67(5) . . . . ?
C42_3 O1_4 C42_4 C44_3 -77(3) . . . . ?
Li1 O1_4 C42_4 C44_3 173(4) . . . . ?
C45_4 C42_3 C42_4 C45_3 30(3) . . . . ?
C44_4 C42_3 C42_4 C45_3 -59(2) . . . . ?
O1_3 C42_3 C42_4 C45_3 48.8(14) . . . . ?
C43_3 C42_3 C42_4 C45_3 -75.3(15) . . . . ?
O1_4 C42_3 C42_4 C45_3 50(4) . . . . ?
C43_4 C42_3 C42_4 C45_3 -92(2) . . . . ?
C45_4 C42_3 C42_4 O1_3 -18(2) . . . . ?
C44_4 C42_3 C42_4 O1_3 -107.8(18) . . . . ?
C43_3 C42_3 C42_4 O1_3 -124.1(11) . . . . ?
O1_4 C42_3 C42_4 O1_3 1(5) . . . . ?
C43_4 C42_3 C42_4 O1_3 -141(2) . . . . ?
C45_4 C42_3 C42_4 O1_4 -20(5) . . . . ?
C44_4 C42_3 C42_4 O1_4 -109(4) . . . . ?
O1_3 C42_3 C42_4 O1_4 -1(5) . . . . ?
C43_3 C42_3 C42_4 O1_4 -125(4) . . . . ?
C43_4 C42_3 C42_4 O1_4 -142(5) . . . . ?
C45_4 C42_3 C42_4 C43_4 122(2) . . . . ?
C44_4 C42_3 C42_4 C43_4 33(2) . . . . ?
O1_3 C42_3 C42_4 C43_4 141(2) . . . . ?
C43_3 C42_3 C42_4 C43_4 16.8(15) . . . . ?
O1_4 C42_3 C42_4 C43_4 142(5) . . . . ?
C45_4 C42_3 C42_4 C44_3 83(2) . . . . ?
C44_4 C42_3 C42_4 C44_3 -6.5(17) . . . . ?
O1_3 C42_3 C42_4 C44_3 101.2(14) . . . . ?
C43_3 C42_3 C42_4 C44_3 -22.9(6) . . . . ?
O1_4 C42_3 C42_4 C44_3 103(4) . . . . ?
C43_4 C42_3 C42_4 C44_3 -39.7(14) . . . . ?
C43_4 C44_3 C42_4 C45_3 170.4(18) . . . . ?
C43_3 C44_3 C42_4 C45_3 138.6(12) . . . . ?
C44_4 C44_3 C42_4 C45_3 120.8(15) . . . . ?
C43_4 C44_3 C42_4 O1_3 104.3(16) . . . . ?
C43_3 C44_3 C42_4 O1_3 72.6(11) . . . . ?
C45_3 C44_3 C42_4 O1_3 -66.0(13) . . . . ?
C44_4 C44_3 C42_4 O1_3 54.8(14) . . . . ?
C43_4 C44_3 C42_4 O1_4 109(3) . . . . ?
C43_3 C44_3 C42_4 O1_4 77(3) . . . . ?
C45_3 C44_3 C42_4 O1_4 -61(3) . . . . ?
C44_4 C44_3 C42_4 O1_4 59(3) . . . . ?
C43_3 C44_3 C42_4 C43_4 -31.7(11) . . . . ?
C45_3 C44_3 C42_4 C43_4 -170.4(18) . . . . ?
C44_4 C44_3 C42_4 C43_4 -49.6(13) . . . . ?
C43_4 C44_3 C42_4 C42_3 54.2(13) . . . . ?
C43_3 C44_3 C42_4 C42_3 22.4(6) . . . . ?
C45_3 C44_3 C42_4 C42_3 -116.2(15) . . . . ?
C44_4 C44_3 C42_4 C42_3 4.6(11) . . . . ?
C44_4 C43_3 C43_4 C44_3 86(8) . . . . ?
C42_3 C43_3 C43_4 C44_3 113.0(9) . . . . ?
C45_4 C43_3 C43_4 C44_3 96.2(13) . . . . ?
C44_4 C43_3 C43_4 C42_4 7(9) . . . . ?
C42_3 C43_3 C43_4 C42_4 34(3) . . . . ?
C44_3 C43_3 C43_4 C42_4 -79(3) . . . . ?
C45_4 C43_3 C43_4 C42_4 17(4) . . . . ?
C42_3 C43_3 C43_4 C44_4 27(8) . . . . ?
C44_3 C43_3 C43_4 C44_4 -86(8) . . . . ?
C45_4 C43_3 C43_4 C44_4 10(7) . . . . ?
C44_4 C43_3 C43_4 C42_3 -27(8) . . . . ?
C44_3 C43_3 C43_4 C42_3 -113.0(9) . . . . ?
C45_4 C43_3 C43_4 C42_3 -16.8(11) . . . . ?
C44_4 C43_3 C43_4 C45_3 38(8) . . . . ?
C42_3 C43_3 C43_4 C45_3 65.1(15) . . . . ?
C44_3 C43_3 C43_4 C45_3 -47.9(13) . . . . ?
C45_4 C43_3 C43_4 C45_3 48(2) . . . . ?
C45_3 C44_3 C43_4 C43_3 -117.9(12) . . . . ?
C42_4 C44_3 C43_4 C43_3 -123.2(17) . . . . ?
C44_4 C44_3 C43_4 C43_3 -14.0(12) . . . . ?
C43_3 C44_3 C43_4 C42_4 123.2(17) . . . . ?
C45_3 C44_3 C43_4 C42_4 5.3(10) . . . . ?
C44_4 C44_3 C43_4 C42_4 109.2(14) . . . . ?
C43_3 C44_3 C43_4 C44_4 14.0(12) . . . . ?
C45_3 C44_3 C43_4 C44_4 -103.9(11) . . . . ?
C42_4 C44_3 C43_4 C44_4 -109.2(14) . . . . ?
C43_3 C44_3 C43_4 C42_3 58.7(11) . . . . ?
C45_3 C44_3 C43_4 C42_3 -59.2(11) . . . . ?
C42_4 C44_3 C43_4 C42_3 -64.5(12) . . . . ?
C44_4 C44_3 C43_4 C42_3 44.7(11) . . . . ?
C43_3 C44_3 C43_4 C45_3 117.9(12) . . . . ?
C42_4 C44_3 C43_4 C45_3 -5.3(10) . . . . ?
C44_4 C44_3 C43_4 C45_3 103.9(11) . . . . ?
C45_3 C42_4 C43_4 C43_3 72(4) . . . . ?
O1_3 C42_4 C43_4 C43_3 -2(4) . . . . ?
O1_4 C42_4 C43_4 C43_3 0(6) . . . . ?
C42_3 C42_4 C43_4 C43_3 -32(3) . . . . ?
C44_3 C42_4 C43_4 C43_3 81(3) . . . . ?
C45_3 C42_4 C43_4 C44_3 -8.2(15) . . . . ?
O1_3 C42_4 C43_4 C44_3 -82.5(19) . . . . ?
O1_4 C42_4 C43_4 C44_3 -81(4) . . . . ?
C42_3 C42_4 C43_4 C44_3 -112.8(13) . . . . ?
C45_3 C42_4 C43_4 C44_4 74(3) . . . . ?
O1_3 C42_4 C43_4 C44_4 0(3) . . . . ?
O1_4 C42_4 C43_4 C44_4 2(5) . . . . ?
C42_3 C42_4 C43_4 C44_4 -30(2) . . . . ?
C44_3 C42_4 C43_4 C44_4 82(3) . . . . ?
C45_3 C42_4 C43_4 C42_3 104.6(17) . . . . ?
O1_3 C42_4 C43_4 C42_3 30.3(15) . . . . ?
O1_4 C42_4 C43_4 C42_3 32(4) . . . . ?
C44_3 C42_4 C43_4 C42_3 112.8(13) . . . . ?
O1_3 C42_4 C43_4 C45_3 -74.2(19) . . . . ?
O1_4 C42_4 C43_4 C45_3 -72(4) . . . . ?
C42_3 C42_4 C43_4 C45_3 -104.6(17) . . . . ?
C44_3 C42_4 C43_4 C45_3 8.2(15) . . . . ?
C45_4 C42_3 C43_4 C43_3 57(3) . . . . ?
C44_4 C42_3 C43_4 C43_3 8(2) . . . . ?
O1_3 C42_3 C43_4 C43_3 120.4(16) . . . . ?
O1_4 C42_3 C43_4 C43_3 121(3) . . . . ?
C42_4 C42_3 C43_4 C43_3 149(3) . . . . ?
C45_4 C42_3 C43_4 C44_3 -18(3) . . . . ?
C44_4 C42_3 C43_4 C44_3 -67(2) . . . . ?
O1_3 C42_3 C43_4 C44_3 45.3(14) . . . . ?
C43_3 C42_3 C43_4 C44_3 -75(2) . . . . ?
O1_4 C42_3 C43_4 C44_3 46(3) . . . . ?
C42_4 C42_3 C43_4 C44_3 74.2(18) . . . . ?
C45_4 C42_3 C43_4 C42_4 -92(2) . . . . ?
C44_4 C42_3 C43_4 C42_4 -141(3) . . . . ?
O1_3 C42_3 C43_4 C42_4 -29.0(16) . . . . ?
C43_3 C42_3 C43_4 C42_4 -149(3) . . . . ?
O1_4 C42_3 C43_4 C42_4 -28(3) . . . . ?
C45_4 C42_3 C43_4 C44_4 49(3) . . . . ?
O1_3 C42_3 C43_4 C44_4 112(2) . . . . ?
C43_3 C42_3 C43_4 C44_4 -8(2) . . . . ?
O1_4 C42_3 C43_4 C44_4 113(3) . . . . ?
C42_4 C42_3 C43_4 C44_4 141(3) . . . . ?
C45_4 C42_3 C43_4 C45_3 -62(2) . . . . ?
C44_4 C42_3 C43_4 C45_3 -111(2) . . . . ?
O1_3 C42_3 C43_4 C45_3 1.3(8) . . . . ?
C43_3 C42_3 C43_4 C45_3 -119(2) . . . . ?
O1_4 C42_3 C43_4 C45_3 2(3) . . . . ?
C42_4 C42_3 C43_4 C45_3 30.2(12) . . . . ?
C43_4 C43_3 C44_4 C42_3 30(8) . . . . ?
C44_3 C43_3 C44_4 C42_3 96(2) . . . . ?
C45_4 C43_3 C44_4 C42_3 15(3) . . . . ?
C42_3 C43_3 C44_4 C43_4 -30(8) . . . . ?
C44_3 C43_3 C44_4 C43_4 66(6) . . . . ?
C45_4 C43_3 C44_4 C43_4 -15(11) . . . . ?
C43_4 C43_3 C44_4 C45_4 15(11) . . . . ?
C42_3 C43_3 C44_4 C45_4 -15(3) . . . . ?
C44_3 C43_3 C44_4 C45_4 80(5) . . . . ?
C43_4 C43_3 C44_4 C44_3 -66(6) . . . . ?
C42_3 C43_3 C44_4 C44_3 -96(2) . . . . ?
C45_4 C43_3 C44_4 C44_3 -80(5) . . . . ?
C45_4 C42_3 C44_4 C43_3 -156(4) . . . . ?
O1_3 C42_3 C44_4 C43_3 -92(4) . . . . ?
O1_4 C42_3 C44_4 C43_3 -92(4) . . . . ?
C43_4 C42_3 C44_4 C43_3 -11(3) . . . . ?
C42_4 C42_3 C44_4 C43_3 -41(4) . . . . ?
C45_4 C42_3 C44_4 C43_4 -145(2) . . . . ?
O1_3 C42_3 C44_4 C43_4 -80.9(17) . . . . ?
C43_3 C42_3 C44_4 C43_4 11(3) . . . . ?
O1_4 C42_3 C44_4 C43_4 -80.8(19) . . . . ?
C42_4 C42_3 C44_4 C43_4 -29.7(18) . . . . ?
O1_3 C42_3 C44_4 C45_4 63.7(17) . . . . ?
C43_3 C42_3 C44_4 C45_4 156(4) . . . . ?
O1_4 C42_3 C44_4 C45_4 63.8(17) . . . . ?
C43_4 C42_3 C44_4 C45_4 145(2) . . . . ?
C42_4 C42_3 C44_4 C45_4 115.0(18) . . . . ?
C45_4 C42_3 C44_4 C44_3 -109(2) . . . . ?
O1_3 C42_3 C44_4 C44_3 -44.9(14) . . . . ?
C43_3 C42_3 C44_4 C44_3 47(3) . . . . ?
O1_4 C42_3 C44_4 C44_3 -44.8(18) . . . . ?
C43_4 C42_3 C44_4 C44_3 36.0(12) . . . . ?
C42_4 C42_3 C44_4 C44_3 6.3(16) . . . . ?
C44_3 C43_4 C44_4 C43_3 -93(8) . . . . ?
C42_4 C43_4 C44_4 C43_3 -174(8) . . . . ?
C42_3 C43_4 C44_4 C43_3 148(9) . . . . ?
C45_3 C43_4 C44_4 C43_3 -144(8) . . . . ?
C43_3 C43_4 C44_4 C42_3 -148(9) . . . . ?
C44_3 C43_4 C44_4 C42_3 118.8(16) . . . . ?
C42_4 C43_4 C44_4 C42_3 38(3) . . . . ?
C45_3 C43_4 C44_4 C42_3 67.7(17) . . . . ?
C43_3 C43_4 C44_4 C45_4 -167(9) . . . . ?
C44_3 C43_4 C44_4 C45_4 100(2) . . . . ?
C42_4 C43_4 C44_4 C45_4 19(3) . . . . ?
C42_3 C43_4 C44_4 C45_4 -18.9(14) . . . . ?
C45_3 C43_4 C44_4 C45_4 49(3) . . . . ?
C43_3 C43_4 C44_4 C44_3 93(8) . . . . ?
C42_4 C43_4 C44_4 C44_3 -81(2) . . . . ?
C42_3 C43_4 C44_4 C44_3 -118.8(16) . . . . ?
C45_3 C43_4 C44_4 C44_3 -51.0(10) . . . . ?
C43_4 C44_3 C44_4 C43_3 29(3) . . . . ?
C45_3 C44_3 C44_4 C43_3 108(3) . . . . ?
C42_4 C44_3 C44_4 C43_3 80(3) . . . . ?
C43_4 C44_3 C44_4 C42_3 -56.5(17) . . . . ?
C43_3 C44_3 C44_4 C42_3 -86(3) . . . . ?
C45_3 C44_3 C44_4 C42_3 22.4(17) . . . . ?
C42_4 C44_3 C44_4 C42_3 -6.1(15) . . . . ?
C43_3 C44_3 C44_4 C43_4 -29(3) . . . . ?
C45_3 C44_3 C44_4 C43_4 78.9(13) . . . . ?
C42_4 C44_3 C44_4 C43_4 50.4(12) . . . . ?
C43_4 C44_3 C44_4 C45_4 -89(2) . . . . ?
C43_3 C44_3 C44_4 C45_4 -118(4) . . . . ?
C45_3 C44_3 C44_4 C45_4 -10(2) . . . . ?
C42_4 C44_3 C44_4 C45_4 -39(2) . . . . ?
C44_4 C42_3 C45_4 O1_3 114.6(18) . . . . ?
C43_3 C42_3 C45_4 O1_3 103.9(8) . . . . ?
O1_4 C42_3 C45_4 O1_3 -1(4) . . . . ?
C43_4 C42_3 C45_4 O1_3 74.1(18) . . . . ?
C42_4 C42_3 C45_4 O1_3 15.2(19) . . . . ?
C44_4 C42_3 C45_4 O1_4 116(3) . . . . ?
O1_3 C42_3 C45_4 O1_4 1(4) . . . . ?
C43_3 C42_3 C45_4 O1_4 105(4) . . . . ?
C43_4 C42_3 C45_4 O1_4 75(4) . . . . ?
C42_4 C42_3 C45_4 O1_4 16(4) . . . . ?
O1_3 C42_3 C45_4 C44_4 -114.6(18) . . . . ?
C43_3 C42_3 C45_4 C44_4 -10.8(16) . . . . ?
O1_4 C42_3 C45_4 C44_4 -116(3) . . . . ?
C43_4 C42_3 C45_4 C44_4 -40(2) . . . . ?
C42_4 C42_3 C45_4 C44_4 -99.4(19) . . . . ?
C44_4 C42_3 C45_4 C43_3 10.8(16) . . . . ?
O1_3 C42_3 C45_4 C43_3 -103.9(8) . . . . ?
O1_4 C42_3 C45_4 C43_3 -105(4) . . . . ?
C43_4 C42_3 C45_4 C43_3 -29.7(13) . . . . ?
C42_4 C42_3 C45_4 C43_3 -88.7(15) . . . . ?
C44_4 C42_3 C45_4 Li1 155.1(16) . . . . ?
O1_3 C42_3 C45_4 Li1 40.5(6) . . . . ?
C43_3 C42_3 C45_4 Li1 144.4(5) . . . . ?
O1_4 C42_3 C45_4 Li1 39(4) . . . . ?
C43_4 C42_3 C45_4 Li1 114.6(15) . . . . ?
C42_4 C42_3 C45_4 Li1 55.7(17) . . . . ?
C42_4 O1_3 C45_4 C42_3 -19(3) . . . . ?
C45_3 O1_3 C45_4 C42_3 -64(3) . . . . ?
Li1 O1_3 C45_4 C42_3 112.6(15) . . . . ?
C42_4 O1_3 C45_4 O1_4 -176(92) . . . . ?
C42_3 O1_3 C45_4 O1_4 -157(91) . . . . ?
C45_3 O1_3 C45_4 O1_4 139(92) . . . . ?
Li1 O1_3 C45_4 O1_4 -45(91) . . . . ?
C42_4 O1_3 C45_4 C44_4 37(3) . . . . ?
C42_3 O1_3 C45_4 C44_4 55.7(19) . . . . ?
C45_3 O1_3 C45_4 C44_4 -8(3) . . . . ?
Li1 O1_3 C45_4 C44_4 168.3(18) . . . . ?
C42_4 O1_3 C45_4 C43_3 27(2) . . . . ?
C42_3 O1_3 C45_4 C43_3 45.6(10) . . . . ?
C45_3 O1_3 C45_4 C43_3 -18(2) . . . . ?
Li1 O1_3 C45_4 C43_3 158.2(7) . . . . ?
C42_4 O1_3 C45_4 Li1 -132(2) . . . . ?
C42_3 O1_3 C45_4 Li1 -112.6(15) . . . . ?
C45_3 O1_3 C45_4 Li1 -176.4(19) . . . . ?
C42_4 O1_4 C45_4 C42_3 -19(5) . . . . ?
C45_3 O1_4 C45_4 C42_3 -61(5) . . . . ?
Li1 O1_4 C45_4 C42_3 111(4) . . . . ?
C42_4 O1_4 C45_4 O1_3 3(87) . . . . ?
C45_3 O1_4 C45_4 O1_3 -38(86) . . . . ?
C42_3 O1_4 C45_4 O1_3 22(90) . . . . ?
Li1 O1_4 C45_4 O1_3 133(94) . . . . ?
C42_4 O1_4 C45_4 C44_4 37(6) . . . . ?
C45_3 O1_4 C45_4 C44_4 -5(7) . . . . ?
C42_3 O1_4 C45_4 C44_4 56(3) . . . . ?
Li1 O1_4 C45_4 C44_4 167(3) . . . . ?
C42_4 O1_4 C45_4 C43_3 26(5) . . . . ?
C45_3 O1_4 C45_4 C43_3 -15(6) . . . . ?
C42_3 O1_4 C45_4 C43_3 45.4(15) . . . . ?
Li1 O1_4 C45_4 C43_3 156(3) . . . . ?
C42_4 O1_4 C45_4 Li1 -130(8) . . . . ?
C45_3 O1_4 C45_4 Li1 -171(8) . . . . ?
C42_3 O1_4 C45_4 Li1 -111(4) . . . . ?
C43_3 C44_4 C45_4 C42_3 29(5) . . . . ?
C43_4 C44_4 C45_4 C42_3 34(2) . . . . ?
C44_3 C44_4 C45_4 C42_3 76(2) . . . . ?
C43_3 C44_4 C45_4 O1_3 -38(6) . . . . ?
C42_3 C44_4 C45_4 O1_3 -66.2(16) . . . . ?
C43_4 C44_4 C45_4 O1_3 -32(3) . . . . ?
C44_3 C44_4 C45_4 O1_3 10(3) . . . . ?
C43_3 C44_4 C45_4 O1_4 -39(7) . . . . ?
C42_3 C44_4 C45_4 O1_4 -68(4) . . . . ?
C43_4 C44_4 C45_4 O1_4 -34(4) . . . . ?
C44_3 C44_4 C45_4 O1_4 9(4) . . . . ?
C42_3 C44_4 C45_4 C43_3 -29(5) . . . . ?
C43_4 C44_4 C45_4 C43_3 5(4) . . . . ?
C44_3 C44_4 C45_4 C43_3 48(4) . . . . ?
C43_3 C44_4 C45_4 Li1 -22(8) . . . . ?
C42_3 C44_4 C45_4 Li1 -51(4) . . . . ?
C43_4 C44_4 C45_4 Li1 -17(5) . . . . ?
C44_3 C44_4 C45_4 Li1 26(5) . . . . ?
C53_5 O3_5 C50_5 C51_5 26.0(3) . . . . ?
Li1 O3_5 C50_5 C51_5 -136.8(2) . . . . ?
O3_5 C50_5 C51_5 C52_5 -36.5(3) . . . . ?
C50_5 C51_5 C52_5 C53_5 33.0(3) . . . . ?
C50_5 O3_5 C53_5 C52_5 -4.5(3) . . . . ?
Li1 O3_5 C53_5 C52_5 155.0(3) . . . . ?
C51_5 C52_5 C53_5 O3_5 -18.4(3) . . . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1893549'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         'C21 H34 B Cl2 K N S0.50'
_chemical_formula_sum            'C21 H34 B Cl2 K N S0.50'
_chemical_formula_weight         437.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7921(16)
_cell_length_b                   17.8985(11)
_cell_length_c                   14.2655(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.321(2)
_cell_angle_gamma                90
_cell_volume                     5612.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5032
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.73
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.422
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4517
_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            21522
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         27.877
_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             6701
_reflns_number_gt                5020
_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 al, 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_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6701
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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 0.36634(8) 0.35425(10) 0.36414(14) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.25932(8) 0.32362(11) 0.31303(14) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.21301(8) 0.29544(11) 0.22175(16) 0.0244(5) Uani 1 1 d . . . . .
H3A H 0.1815 0.2664 0.2405 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2336 0.2637 0.1843 0.037 Uiso 1 1 calc R U . . .
H3C H 0.1943 0.3381 0.1819 0.037 Uiso 1 1 calc R U . . .
C4 C 0.22669(10) 0.37215(12) 0.37218(17) 0.0290(5) Uani 1 1 d . . . . .
H4A H 0.2008 0.3405 0.4007 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2015 0.4094 0.3295 0.043 Uiso 1 1 calc R U . . .
H4C H 0.2569 0.3976 0.4241 0.043 Uiso 1 1 calc R U . . .
C5 C 0.29327(8) 0.25867(11) 0.37519(15) 0.0219(4) Uani 1 1 d . . . . .
H5A H 0.2959 0.2153 0.3334 0.026 Uiso 1 1 calc R U . . .
H5B H 0.2715 0.2430 0.4234 0.026 Uiso 1 1 calc R U . . .
C6 C 0.35754(9) 0.28706(11) 0.42725(15) 0.0207(4) Uani 1 1 d . . . . .
C7 C 0.40392(9) 0.22374(12) 0.43160(17) 0.0291(5) Uani 1 1 d . . . . .
H7A H 0.3936 0.1813 0.4676 0.044 Uiso 1 1 calc R U . . .
H7B H 0.4448 0.2417 0.4645 0.044 Uiso 1 1 calc R U . . .
H7C H 0.4029 0.2079 0.3654 0.044 Uiso 1 1 calc R U . . .
C8 C 0.36142(9) 0.31061(12) 0.53258(15) 0.0272(5) Uani 1 1 d . . . . .
H8A H 0.3510 0.2680 0.5682 0.041 Uiso 1 1 calc R U . . .
H8B H 0.3329 0.3516 0.5322 0.041 Uiso 1 1 calc R U . . .
H8C H 0.4029 0.3272 0.5643 0.041 Uiso 1 1 calc R U . . .
C9 C 0.30844(8) 0.38789(11) 0.19348(14) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.28199(8) 0.45737(11) 0.15990(15) 0.0215(4) Uani 1 1 d . . . . .
C11 C 0.25793(9) 0.51015(11) 0.22401(17) 0.0264(5) Uani 1 1 d . . . . .
H11 H 0.2667 0.4874 0.2903 0.032 Uiso 1 1 calc R U . . .
C12 C 0.28913(10) 0.58686(11) 0.23408(19) 0.0337(5) Uani 1 1 d . . . . .
H12A H 0.2735 0.6182 0.2784 0.050 Uiso 1 1 calc R U . . .
H12B H 0.2807 0.6109 0.1702 0.050 Uiso 1 1 calc R U . . .
H12C H 0.3331 0.5805 0.2601 0.050 Uiso 1 1 calc R U . . .
C13 C 0.18893(10) 0.52095(14) 0.1876(2) 0.0422(6) Uani 1 1 d . . . . .
H13A H 0.1746 0.5507 0.2349 0.063 Uiso 1 1 calc R U . . .
H13B H 0.1688 0.4721 0.1798 0.063 Uiso 1 1 calc R U . . .
H13C H 0.1792 0.5470 0.1250 0.063 Uiso 1 1 calc R U . . .
C14 C 0.27816(10) 0.47873(12) 0.06444(16) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.2584 0.5243 0.0407 0.034 Uiso 1 1 calc R U . . .
C15 C 0.30201(10) 0.43605(12) 0.00379(16) 0.0294(5) Uani 1 1 d . . . . .
H15 H 0.2835 0.4412 -0.0677 0.035 Uiso 1 1 calc R U . . .
C16 C 0.32914(9) 0.36820(12) 0.03730(16) 0.0260(5) Uani 1 1 d . . . . .
H16 H 0.3342 0.3307 -0.0120 0.031 Uiso 1 1 calc R U . . .
C17 C 0.33192(8) 0.34262(11) 0.13118(15) 0.0208(4) Uani 1 1 d . . . . .
C18 C 0.35842(9) 0.26589(11) 0.16138(16) 0.0232(4) Uani 1 1 d . . . . .
H18 H 0.3502 0.2536 0.2251 0.028 Uiso 1 1 calc R U . . .
C19 C 0.32849(10) 0.20464(12) 0.08862(18) 0.0341(6) Uani 1 1 d . . . . .
H19A H 0.3440 0.1556 0.1143 0.051 Uiso 1 1 calc R U . . .
H19B H 0.3381 0.2132 0.0265 0.051 Uiso 1 1 calc R U . . .
H19C H 0.2843 0.2061 0.0788 0.051 Uiso 1 1 calc R U . . .
C20 C 0.42713(9) 0.26518(13) 0.17661(19) 0.0346(6) Uani 1 1 d . . . . .
H20A H 0.4433 0.2161 0.2011 0.052 Uiso 1 1 calc R U . . .
H20B H 0.4457 0.3038 0.2239 0.052 Uiso 1 1 calc R U . . .
H20C H 0.4366 0.2752 0.1147 0.052 Uiso 1 1 calc R U . . .
C21 C 0.54458(10) 0.70597(12) 0.20099(17) 0.0303(5) Uani 1 1 d . . . . .
H21A H 0.5675 0.7387 0.2530 0.045 Uiso 1 1 calc R U . . .
H21B H 0.5175 0.7362 0.1503 0.045 Uiso 1 1 calc R U . . .
H21C H 0.5730 0.6783 0.1730 0.045 Uiso 1 1 calc R U . . .
B1 B 0.41923(10) 0.40015(12) 0.37975(16) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.31029(6) 0.36442(9) 0.28959(12) 0.0168(3) Uani 1 1 d . . . . .
S1 S 0.5000 0.64113(4) 0.2500 0.01964(16) Uani 1 2 d S T P . .
Cl1 Cl 0.42875(2) 0.48314(3) 0.30915(4) 0.02464(14) Uani 1 1 d . . . . .
Cl2 Cl 0.49141(2) 0.38233(3) 0.47337(4) 0.02055(13) Uani 1 1 d . . . . .
K1 K 0.42798(2) 0.50855(2) 0.08950(3) 0.02190(12) 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 B1 1.427(3) . ?
C1 N1 1.442(2) . ?
C1 C6 1.547(3) . ?
C2 N1 1.483(2) . ?
C2 C3 1.529(3) . ?
C2 C4 1.533(3) . ?
C2 C5 1.541(3) . ?
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 1.543(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.540(3) . ?
C6 C8 1.540(3) . ?
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 1.409(3) . ?
C9 C10 1.409(3) . ?
C9 N1 1.424(2) . ?
C10 C14 1.395(3) . ?
C10 C11 1.515(3) . ?
C11 C13 1.532(3) . ?
C11 C12 1.535(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 1.370(3) . ?
C14 K1 3.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 K1 3.093(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.401(3) . ?
C16 K1 3.325(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.516(3) . ?
C18 C20 1.523(3) . ?
C18 C19 1.540(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 S1 1.801(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 Cl1 1.839(2) . ?
B1 Cl2 1.852(2) . ?
B1 K1 3.369(2) 6_566 ?
S1 C21 1.801(2) 2_655 ?
S1 K1 3.4032(7) . ?
S1 K1 3.4033(7) 2_655 ?
Cl1 K1 3.1617(8) . ?
Cl1 K1 3.2351(6) 2_655 ?
Cl2 K1 3.1489(7) 6_566 ?
Cl2 K1 3.1866(6) 2_655 ?
K1 Cl2 3.1487(7) 6_565 ?
K1 Cl2 3.1866(6) 2_655 ?
K1 Cl1 3.2350(6) 2_655 ?
K1 B1 3.369(2) 6_565 ?
K1 K1 4.6714(9) 5_665 ?
K1 K1 4.8788(9) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 C1 N1 126.15(17) . . ?
B1 C1 C6 126.23(17) . . ?
N1 C1 C6 107.55(14) . . ?
N1 C2 C3 112.08(16) . . ?
N1 C2 C4 111.58(15) . . ?
C3 C2 C4 109.24(16) . . ?
N1 C2 C5 101.36(14) . . ?
C3 C2 C5 111.72(15) . . ?
C4 C2 C5 110.71(17) . . ?
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 107.29(15) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C7 C6 C8 107.47(17) . . ?
C7 C6 C5 109.35(16) . . ?
C8 C6 C5 111.23(17) . . ?
C7 C6 C1 113.74(17) . . ?
C8 C6 C1 111.84(16) . . ?
C5 C6 C1 103.21(15) . . ?
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 119.52(19) . . ?
C17 C9 N1 121.21(17) . . ?
C10 C9 N1 119.26(18) . . ?
C14 C10 C9 119.0(2) . . ?
C14 C10 C11 118.64(18) . . ?
C9 C10 C11 122.38(19) . . ?
C10 C11 C13 112.14(19) . . ?
C10 C11 C12 112.42(19) . . ?
C13 C11 C12 109.11(17) . . ?
C10 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
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 122.1(2) . . ?
C15 C14 K1 66.20(12) . . ?
C10 C14 K1 97.99(12) . . ?
C15 C14 H14 119.0 . . ?
C10 C14 H14 119.0 . . ?
K1 C14 H14 105.8 . . ?
C14 C15 C16 119.0(2) . . ?
C14 C15 K1 89.90(13) . . ?
C16 C15 K1 87.04(12) . . ?
C14 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
K1 C15 H15 117.5 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 K1 68.30(11) . . ?
C17 C16 K1 100.13(12) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
K1 C16 H16 117.9 . . ?
C16 C17 C9 119.11(19) . . ?
C16 C17 C18 118.79(19) . . ?
C9 C17 C18 122.08(18) . . ?
C17 C18 C20 111.43(17) . . ?
C17 C18 C19 112.40(16) . . ?
C20 C18 C19 110.24(18) . . ?
C17 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
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 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 B1 Cl1 126.62(16) . . ?
C1 B1 Cl2 124.48(15) . . ?
Cl1 B1 Cl2 108.85(11) . . ?
C1 B1 K1 105.50(13) . 6_566 ?
Cl1 B1 K1 96.13(8) . 6_566 ?
Cl2 B1 K1 67.06(7) . 6_566 ?
C9 N1 C1 122.86(15) . . ?
C9 N1 C2 122.46(14) . . ?
C1 N1 C2 111.45(15) . . ?
C21 S1 C21 99.76(15) . 2_655 ?
C21 S1 K1 114.17(7) . . ?
C21 S1 K1 119.29(7) 2_655 . ?
C21 S1 K1 119.29(7) . 2_655 ?
C21 S1 K1 114.17(7) 2_655 2_655 ?
K1 S1 K1 91.58(2) . 2_655 ?
B1 Cl1 K1 133.49(7) . . ?
B1 Cl1 K1 96.89(7) . 2_655 ?
K1 Cl1 K1 99.397(18) . 2_655 ?
B1 Cl2 K1 80.14(7) . 6_566 ?
B1 Cl2 K1 98.23(7) . 2_655 ?
K1 Cl2 K1 95.012(18) 6_566 2_655 ?
C15 K1 Cl2 124.02(4) . 6_565 ?
C15 K1 Cl1 95.33(4) . . ?
Cl2 K1 Cl1 136.68(2) 6_565 . ?
C15 K1 Cl2 97.78(5) . 2_655 ?
Cl2 K1 Cl2 84.988(18) 6_565 2_655 ?
Cl1 K1 Cl2 108.928(18) . 2_655 ?
C15 K1 Cl1 147.10(5) . 2_655 ?
Cl2 K1 Cl1 76.867(17) 6_565 2_655 ?
Cl1 K1 Cl1 78.245(18) . 2_655 ?
Cl2 K1 Cl1 55.748(14) 2_655 2_655 ?
C15 K1 C16 24.66(5) . . ?
Cl2 K1 C16 136.80(4) 6_565 . ?
Cl1 K1 C16 86.52(4) . . ?
Cl2 K1 C16 78.95(4) 2_655 . ?
Cl1 K1 C16 122.55(4) 2_655 . ?
C15 K1 B1 91.23(5) . 6_565 ?
Cl2 K1 B1 32.80(4) 6_565 6_565 ?
Cl1 K1 B1 159.00(4) . 6_565 ?
Cl2 K1 B1 89.83(4) 2_655 6_565 ?
Cl1 K1 B1 106.32(4) 2_655 6_565 ?
C16 K1 B1 106.86(5) . 6_565 ?
C15 K1 C14 23.90(6) . . ?
Cl2 K1 C14 129.32(4) 6_565 . ?
Cl1 K1 C14 79.80(4) . . ?
Cl2 K1 C14 119.98(4) 2_655 . ?
Cl1 K1 C14 153.79(4) 2_655 . ?
C16 K1 C14 41.52(5) . . ?
B1 K1 C14 99.30(5) 6_565 . ?
C15 K1 S1 142.26(5) . . ?
Cl2 K1 S1 73.415(14) 6_565 . ?
Cl1 K1 S1 63.779(14) . . ?
Cl2 K1 S1 118.180(16) 2_655 . ?
Cl1 K1 S1 63.056(13) 2_655 . ?
C16 K1 S1 148.80(4) . . ?
B1 K1 S1 99.45(4) 6_565 . ?
C14 K1 S1 118.38(4) . . ?
C15 K1 K1 118.00(5) . 5_665 ?
Cl2 K1 K1 42.807(12) 6_565 5_665 ?
Cl1 K1 K1 135.372(19) . 5_665 ?
Cl2 K1 K1 42.181(11) 2_655 5_665 ?
Cl1 K1 K1 57.514(14) 2_655 5_665 ?
C16 K1 K1 111.13(4) . 5_665 ?
B1 K1 K1 55.35(4) 6_565 5_665 ?
C14 K1 K1 140.18(4) . 5_665 ?
S1 K1 K1 97.454(14) . 5_665 ?
C15 K1 K1 134.04(4) . 2_655 ?
Cl2 K1 K1 101.841(15) 6_565 2_655 ?
Cl1 K1 K1 40.859(12) . 2_655 ?
Cl2 K1 K1 88.232(13) 2_655 2_655 ?
Cl1 K1 K1 39.743(11) 2_655 2_655 ?
C16 K1 K1 117.28(4) . 2_655 ?
B1 K1 K1 134.50(4) 6_565 2_655 ?
C14 K1 K1 120.64(4) . 2_655 ?
S1 K1 K1 44.211(11) . 2_655 ?
K1 K1 K1 96.734(16) 5_665 2_655 ?

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 29.8(2) . . . . ?
C3 C2 C5 C6 149.28(17) . . . . ?
C4 C2 C5 C6 -88.74(19) . . . . ?
C2 C5 C6 C7 -142.54(18) . . . . ?
C2 C5 C6 C8 98.92(19) . . . . ?
C2 C5 C6 C1 -21.2(2) . . . . ?
B1 C1 C6 C7 -60.5(3) . . . . ?
N1 C1 C6 C7 122.30(17) . . . . ?
B1 C1 C6 C8 61.4(3) . . . . ?
N1 C1 C6 C8 -115.72(17) . . . . ?
B1 C1 C6 C5 -178.91(19) . . . . ?
N1 C1 C6 C5 3.9(2) . . . . ?
C17 C9 C10 C14 1.8(3) . . . . ?
N1 C9 C10 C14 -177.50(16) . . . . ?
C17 C9 C10 C11 -177.72(17) . . . . ?
N1 C9 C10 C11 3.0(3) . . . . ?
C14 C10 C11 C13 65.3(2) . . . . ?
C9 C10 C11 C13 -115.2(2) . . . . ?
C14 C10 C11 C12 -58.1(2) . . . . ?
C9 C10 C11 C12 121.4(2) . . . . ?
C9 C10 C14 C15 -3.3(3) . . . . ?
C11 C10 C14 C15 176.20(19) . . . . ?
C9 C10 C14 K1 -70.21(17) . . . . ?
C11 C10 C14 K1 109.34(16) . . . . ?
C10 C14 C15 C16 2.1(3) . . . . ?
K1 C14 C15 C16 86.56(18) . . . . ?
C10 C14 C15 K1 -84.43(19) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
K1 C15 C16 C17 88.87(18) . . . . ?
C14 C15 C16 K1 -88.24(18) . . . . ?
C15 C16 C17 C9 -2.1(3) . . . . ?
K1 C16 C17 C9 68.61(17) . . . . ?
C15 C16 C17 C18 176.08(17) . . . . ?
K1 C16 C17 C18 -113.25(15) . . . . ?
C10 C9 C17 C16 0.8(3) . . . . ?
N1 C9 C17 C16 -179.91(16) . . . . ?
C10 C9 C17 C18 -177.27(16) . . . . ?
N1 C9 C17 C18 2.0(3) . . . . ?
C16 C17 C18 C20 72.0(2) . . . . ?
C9 C17 C18 C20 -109.9(2) . . . . ?
C16 C17 C18 C19 -52.3(2) . . . . ?
C9 C17 C18 C19 125.8(2) . . . . ?
N1 C1 B1 Cl1 0.1(3) . . . . ?
C6 C1 B1 Cl1 -176.51(16) . . . . ?
N1 C1 B1 Cl2 -177.22(15) . . . . ?
C6 C1 B1 Cl2 6.1(3) . . . . ?
N1 C1 B1 K1 110.25(18) . . . 6_566 ?
C6 C1 B1 K1 -66.4(2) . . . 6_566 ?
C17 C9 N1 C1 65.4(2) . . . . ?
C10 C9 N1 C1 -115.27(19) . . . . ?
C17 C9 N1 C2 -92.5(2) . . . . ?
C10 C9 N1 C2 86.8(2) . . . . ?
B1 C1 N1 C9 38.5(3) . . . . ?
C6 C1 N1 C9 -144.35(17) . . . . ?
B1 C1 N1 C2 -161.41(19) . . . . ?
C6 C1 N1 C2 15.7(2) . . . . ?
C3 C2 N1 C9 12.7(2) . . . . ?
C4 C2 N1 C9 -110.1(2) . . . . ?
C5 C2 N1 C9 132.01(18) . . . . ?
C3 C2 N1 C1 -147.44(16) . . . . ?
C4 C2 N1 C1 89.68(19) . . . . ?
C5 C2 N1 C1 -28.18(19) . . . . ?
C1 B1 Cl1 K1 -62.9(2) . . . . ?
Cl2 B1 Cl1 K1 114.82(10) . . . . ?
K1 B1 Cl1 K1 -177.36(4) 6_566 . . . ?
C1 B1 Cl1 K1 -172.82(18) . . . 2_655 ?
Cl2 B1 Cl1 K1 4.87(11) . . . 2_655 ?
K1 B1 Cl1 K1 72.69(5) 6_566 . . 2_655 ?
C1 B1 Cl2 K1 -93.51(19) . . . 6_566 ?
Cl1 B1 Cl2 K1 88.74(10) . . . 6_566 ?
C1 B1 Cl2 K1 172.79(18) . . . 2_655 ?
Cl1 B1 Cl2 K1 -4.96(11) . . . 2_655 ?
K1 B1 Cl2 K1 -93.69(2) 6_566 . . 2_655 ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1893547'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         'C41 H57 B Cl N3'
_chemical_formula_sum            'C41 H57 B Cl N3'
_chemical_formula_weight         638.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.8472(10)
_cell_length_b                   11.1775(10)
_cell_length_c                   18.8985(16)
_cell_angle_alpha                79.591(4)
_cell_angle_beta                 76.738(4)
_cell_angle_gamma                71.310(4)
_cell_volume                     2098.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7335
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.98
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CCD area detector (Photon)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            43836
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9250
_reflns_number_gt                6267
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The asymmetric unit contains a highly disordered solvent molecule,
resulting from the co-crystallisation of both toluene and benzene solvent,
adjacent to an inversion centre which could not be adequately modelled.
The Platon program Squeeze was therefore applied to deal with electron density
in the structural voids:

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.000       344        88 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

Squeeze detected 88 electrons in the voids, which would correspond to a ca. 0.3:0.7 benzene-to-toluene ratio in the unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+0.3759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9250
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Cl1 Cl 0.43706(5) 0.64113(5) 0.36450(3) 0.02110(13) Uani 1 1 d . . . . .
N1 N 0.35954(15) 0.90011(15) 0.24684(9) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.29308(17) 0.80785(18) 0.25391(10) 0.0162(4) Uani 1 1 d . . . . .
B1 B 0.3117(2) 0.6885(2) 0.30466(11) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.18552(15) 0.53749(15) 0.27916(8) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.3090(2) 1.01981(18) 0.19812(11) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.17663(15) 0.55579(15) 0.39472(8) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.2810(2) 1.1388(2) 0.23464(13) 0.0325(5) Uani 1 1 d . . . . .
H3A H 0.2456 1.2141 0.2016 0.049 Uiso 1 1 calc R U . . .
H3B H 0.3633 1.1430 0.2458 0.049 Uiso 1 1 calc R U . . .
H3C H 0.2162 1.1358 0.2801 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4060(2) 1.0337(2) 0.12597(12) 0.0308(5) Uani 1 1 d . . . . .
H4A H 0.3672 1.1123 0.0961 0.046 Uiso 1 1 calc R U . . .
H4B H 0.4236 0.9608 0.0993 0.046 Uiso 1 1 calc R U . . .
H4C H 0.4891 1.0370 0.1365 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1807(2) 1.00333(19) 0.18744(11) 0.0238(5) Uani 1 1 d . . . . .
H5A H 0.1655 1.0375 0.1371 0.029 Uiso 1 1 calc R U . . .
H5B H 0.1049 1.0497 0.2223 0.029 Uiso 1 1 calc R U . . .
C6 C 0.19409(18) 0.86064(18) 0.20100(10) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.2515(2) 0.8008(2) 0.12953(11) 0.0240(5) Uani 1 1 d . . . . .
H7A H 0.1907 0.8389 0.0950 0.036 Uiso 1 1 calc R U . . .
H7B H 0.2635 0.7090 0.1393 0.036 Uiso 1 1 calc R U . . .
H7C H 0.3373 0.8161 0.1085 0.036 Uiso 1 1 calc R U . . .
C8 C 0.05559(19) 0.8452(2) 0.23091(11) 0.0252(5) Uani 1 1 d . . . . .
H8A H 0.0020 0.8764 0.1925 0.038 Uiso 1 1 calc R U . . .
H8B H 0.0134 0.8941 0.2726 0.038 Uiso 1 1 calc R U . . .
H8C H 0.0628 0.7551 0.2468 0.038 Uiso 1 1 calc R U . . .
C9 C 0.47858(19) 0.88196(19) 0.27337(11) 0.0203(4) Uani 1 1 d . . . . .
C10 C 0.6018(2) 0.8200(2) 0.23295(11) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.6160(2) 0.7534(2) 0.16676(12) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.5263 0.7750 0.1540 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7081(2) 0.7965(3) 0.09935(12) 0.0362(6) Uani 1 1 d . . . . .
H12A H 0.7086 0.7556 0.0575 0.054 Uiso 1 1 calc R U . . .
H12B H 0.7981 0.7723 0.1095 0.054 Uiso 1 1 calc R U . . .
H12C H 0.6764 0.8890 0.0880 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6648(2) 0.6095(2) 0.18517(14) 0.0382(6) Uani 1 1 d . . . . .
H13A H 0.6650 0.5680 0.1437 0.057 Uiso 1 1 calc R U . . .
H13B H 0.6060 0.5827 0.2284 0.057 Uiso 1 1 calc R U . . .
H13C H 0.7549 0.5852 0.1952 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7162(2) 0.8117(3) 0.25713(13) 0.0392(6) Uani 1 1 d . . . . .
H14 H 0.7999 0.7696 0.2303 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7114(2) 0.8633(3) 0.31933(13) 0.0438(7) Uani 1 1 d . . . . .
H15 H 0.7907 0.8609 0.3335 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5908(2) 0.9177(2) 0.36012(12) 0.0340(5) Uani 1 1 d . . . . .
H16 H 0.5878 0.9495 0.4040 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4732(2) 0.9280(2) 0.33950(11) 0.0231(4) Uani 1 1 d . . . . .
C18 C 0.3451(2) 0.9801(2) 0.39175(11) 0.0255(5) Uani 1 1 d . . . . .
H18 H 0.2693 0.9830 0.3691 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3383(2) 0.8946(2) 0.46532(11) 0.0301(5) Uani 1 1 d . . . . .
H19A H 0.2543 0.9298 0.4976 0.045 Uiso 1 1 calc R U . . .
H19B H 0.4120 0.8908 0.4883 0.045 Uiso 1 1 calc R U . . .
H19C H 0.3443 0.8088 0.4569 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3284(3) 1.1146(2) 0.40799(13) 0.0378(6) Uani 1 1 d . . . . .
H20A H 0.2420 1.1464 0.4391 0.057 Uiso 1 1 calc R U . . .
H20B H 0.3339 1.1710 0.3619 0.057 Uiso 1 1 calc R U . . .
H20C H 0.3987 1.1123 0.4333 0.057 Uiso 1 1 calc R U . . .
C21 C 0.22603(17) 0.59560(17) 0.32439(10) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.0857(2) 0.4747(2) 0.32148(11) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.1017 0.3905 0.3056 0.031 Uiso 1 1 calc R U . . .
H22B H -0.0050 0.5278 0.3162 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1057(2) 0.4618(2) 0.39882(11) 0.0242(5) Uani 1 1 d . . . . .
H23A H 0.0200 0.4823 0.4333 0.029 Uiso 1 1 calc R U . . .
H23B H 0.1595 0.3749 0.4141 0.029 Uiso 1 1 calc R U . . .
C24 C 0.26445(19) 0.48813(18) 0.21274(10) 0.0184(4) Uani 1 1 d . . . . .
C25 C 0.39777(19) 0.41715(18) 0.21010(11) 0.0201(4) Uani 1 1 d . . . . .
C26 C 0.4631(2) 0.3796(2) 0.27619(12) 0.0259(5) Uani 1 1 d . . . . .
H26A H 0.5403 0.3048 0.2682 0.039 Uiso 1 1 calc R U . . .
H26B H 0.4000 0.3593 0.3193 0.039 Uiso 1 1 calc R U . . .
H26C H 0.4916 0.4502 0.2841 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4696(2) 0.3716(2) 0.14418(11) 0.0255(5) Uani 1 1 d . . . . .
H27 H 0.5612 0.3276 0.1410 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4128(2) 0.3879(2) 0.08337(11) 0.0248(5) Uani 1 1 d . . . . .
C29 C 0.4937(2) 0.3349(2) 0.01361(12) 0.0342(5) Uani 1 1 d . . . . .
H29A H 0.4525 0.3832 -0.0279 0.051 Uiso 1 1 calc R U . . .
H29B H 0.4975 0.2454 0.0167 0.051 Uiso 1 1 calc R U . . .
H29C H 0.5836 0.3418 0.0067 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2791(2) 0.4500(2) 0.08931(11) 0.0251(5) Uani 1 1 d . . . . .
H30 H 0.2378 0.4585 0.0487 0.030 Uiso 1 1 calc R U . . .
C31 C 0.20279(19) 0.50067(19) 0.15322(11) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.0575(2) 0.5657(2) 0.15531(12) 0.0314(5) Uani 1 1 d . . . . .
H32A H 0.0381 0.5784 0.1059 0.047 Uiso 1 1 calc R U . . .
H32B H 0.0335 0.6482 0.1737 0.047 Uiso 1 1 calc R U . . .
H32C H 0.0061 0.5127 0.1878 0.047 Uiso 1 1 calc R U . . .
C33 C 0.17441(19) 0.60236(19) 0.46120(10) 0.0191(4) Uani 1 1 d . . . . .
C34 C 0.08668(19) 0.72031(19) 0.47837(11) 0.0217(4) Uani 1 1 d . . . . .
C35 C 0.0013(2) 0.8050(2) 0.42670(12) 0.0337(6) Uani 1 1 d . . . . .
H35A H -0.0667 0.8725 0.4524 0.050 Uiso 1 1 calc R U . . .
H35B H -0.0413 0.7551 0.4080 0.050 Uiso 1 1 calc R U . . .
H35C H 0.0558 0.8429 0.3858 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0807(2) 0.7573(2) 0.54571(11) 0.0251(5) Uani 1 1 d . . . . .
H36 H 0.0215 0.8371 0.5580 0.030 Uiso 1 1 calc R U . . .
C37 C 0.1582(2) 0.6819(2) 0.59576(12) 0.0286(5) Uani 1 1 d . . . . .
C38 C 0.1527(3) 0.7265(3) 0.66705(13) 0.0441(7) Uani 1 1 d . . . . .
H38A H 0.1969 0.6547 0.6995 0.066 Uiso 1 1 calc R U . . .
H38B H 0.0601 0.7611 0.6902 0.066 Uiso 1 1 calc R U . . .
H38C H 0.1975 0.7927 0.6580 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2424(2) 0.5648(2) 0.57708(11) 0.0285(5) Uani 1 1 d . . . . .
H39 H 0.2949 0.5114 0.6110 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2526(2) 0.5229(2) 0.51053(11) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.3480(2) 0.3957(2) 0.49348(12) 0.0315(5) Uani 1 1 d . . . . .
H41A H 0.4133 0.3691 0.5257 0.047 Uiso 1 1 calc R U . . .
H41B H 0.3933 0.4025 0.4424 0.047 Uiso 1 1 calc R U . . .
H41C H 0.2993 0.3328 0.5012 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.854(2) . ?
N1 C1 1.408(2) . ?
N1 C9 1.433(2) . ?
N1 C2 1.502(2) . ?
C1 B1 1.481(3) . ?
C1 C6 1.541(3) . ?
B1 C21 1.550(3) . ?
N2 C21 1.379(2) . ?
N2 C24 1.438(2) . ?
N2 C22 1.480(2) . ?
C2 C3 1.521(3) . ?
C2 C5 1.522(3) . ?
C2 C4 1.536(3) . ?
N3 C21 1.365(2) . ?
N3 C33 1.437(2) . ?
N3 C23 1.471(3) . ?
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 1.533(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.528(3) . ?
C6 C8 1.532(3) . ?
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 1.407(3) . ?
C9 C17 1.418(3) . ?
C10 C14 1.390(3) . ?
C10 C11 1.522(3) . ?
C11 C13 1.525(3) . ?
C11 C12 1.535(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 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.518(3) . ?
C18 C20 1.534(3) . ?
C18 C19 1.540(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 . ?
C22 C23 1.501(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C31 1.400(3) . ?
C24 C25 1.403(3) . ?
C25 C27 1.396(3) . ?
C25 C26 1.505(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C30 1.380(3) . ?
C28 C29 1.509(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.398(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.504(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.399(3) . ?
C33 C40 1.399(3) . ?
C34 C36 1.389(3) . ?
C34 C35 1.492(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C39 1.387(3) . ?
C37 C38 1.501(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.505(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 125.66(16) . . ?
C1 N1 C2 115.07(15) . . ?
C9 N1 C2 118.68(16) . . ?
N1 C1 B1 126.33(17) . . ?
N1 C1 C6 105.60(15) . . ?
B1 C1 C6 128.01(17) . . ?
C1 B1 C21 128.49(17) . . ?
C1 B1 Cl1 121.59(15) . . ?
C21 B1 Cl1 109.50(14) . . ?
C21 N2 C24 125.30(15) . . ?
C21 N2 C22 110.60(15) . . ?
C24 N2 C22 117.93(16) . . ?
N1 C2 C3 112.37(17) . . ?
N1 C2 C5 101.07(15) . . ?
C3 C2 C5 110.60(17) . . ?
N1 C2 C4 113.08(16) . . ?
C3 C2 C4 106.59(18) . . ?
C5 C2 C4 113.23(18) . . ?
C21 N3 C33 128.74(16) . . ?
C21 N3 C23 112.56(15) . . ?
C33 N3 C23 118.38(15) . . ?
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 107.56(16) . . ?
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 . . ?
C7 C6 C8 109.36(17) . . ?
C7 C6 C5 110.27(16) . . ?
C8 C6 C5 107.91(16) . . ?
C7 C6 C1 109.90(15) . . ?
C8 C6 C1 115.55(16) . . ?
C5 C6 C1 103.65(16) . . ?
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 119.76(18) . . ?
C10 C9 N1 119.81(18) . . ?
C17 C9 N1 120.42(17) . . ?
C14 C10 C9 118.64(19) . . ?
C14 C10 C11 117.97(18) . . ?
C9 C10 C11 123.25(18) . . ?
C10 C11 C13 110.55(19) . . ?
C10 C11 C12 112.85(19) . . ?
C13 C11 C12 109.90(18) . . ?
C10 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
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 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.1(2) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C9 118.58(19) . . ?
C16 C17 C18 117.85(19) . . ?
C9 C17 C18 123.44(18) . . ?
C17 C18 C20 112.41(18) . . ?
C17 C18 C19 111.25(17) . . ?
C20 C18 C19 107.63(18) . . ?
C17 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
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 . . ?
N3 C21 N2 107.10(16) . . ?
N3 C21 B1 123.19(16) . . ?
N2 C21 B1 129.71(16) . . ?
N2 C22 C23 103.20(16) . . ?
N2 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
N2 C22 H22B 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
N3 C23 C22 102.36(15) . . ?
N3 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
N3 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C31 C24 C25 120.35(17) . . ?
C31 C24 N2 118.83(17) . . ?
C25 C24 N2 120.49(17) . . ?
C27 C25 C24 118.00(18) . . ?
C27 C25 C26 118.76(18) . . ?
C24 C25 C26 123.06(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 . . ?
C28 C27 C25 122.64(19) . . ?
C28 C27 H27 118.7 . . ?
C25 C27 H27 118.7 . . ?
C30 C28 C27 117.97(18) . . ?
C30 C28 C29 121.1(2) . . ?
C27 C28 C29 120.8(2) . . ?
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 . . ?
C28 C30 C31 122.0(2) . . ?
C28 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C24 118.71(18) . . ?
C30 C31 C32 118.54(18) . . ?
C24 C31 C32 122.75(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C40 121.27(18) . . ?
C34 C33 N3 119.88(17) . . ?
C40 C33 N3 118.61(17) . . ?
C36 C34 C33 117.93(19) . . ?
C36 C34 C35 120.29(18) . . ?
C33 C34 C35 121.77(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 122.51(19) . . ?
C34 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C39 C37 C36 117.7(2) . . ?
C39 C37 C38 121.1(2) . . ?
C36 C37 C38 121.2(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 122.3(2) . . ?
C37 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C33 118.26(19) . . ?
C39 C40 C41 119.32(18) . . ?
C33 C40 C41 122.42(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 B1 16.5(3) . . . . ?
C2 N1 C1 B1 -172.43(17) . . . . ?
C9 N1 C1 C6 -166.14(17) . . . . ?
C2 N1 C1 C6 4.9(2) . . . . ?
N1 C1 B1 C21 168.51(17) . . . . ?
C6 C1 B1 C21 -8.3(3) . . . . ?
N1 C1 B1 Cl1 -3.2(3) . . . . ?
C6 C1 B1 Cl1 -179.96(14) . . . . ?
C1 N1 C2 C3 129.51(18) . . . . ?
C9 N1 C2 C3 -58.7(2) . . . . ?
C1 N1 C2 C5 11.6(2) . . . . ?
C9 N1 C2 C5 -176.67(16) . . . . ?
C1 N1 C2 C4 -109.8(2) . . . . ?
C9 N1 C2 C4 62.0(2) . . . . ?
N1 C2 C5 C6 -23.5(2) . . . . ?
C3 C2 C5 C6 -142.69(17) . . . . ?
C4 C2 C5 C6 97.8(2) . . . . ?
C2 C5 C6 C7 -90.52(19) . . . . ?
C2 C5 C6 C8 150.08(17) . . . . ?
C2 C5 C6 C1 27.1(2) . . . . ?
N1 C1 C6 C7 98.56(17) . . . . ?
B1 C1 C6 C7 -84.1(2) . . . . ?
N1 C1 C6 C8 -137.12(17) . . . . ?
B1 C1 C6 C8 40.2(3) . . . . ?
N1 C1 C6 C5 -19.29(18) . . . . ?
B1 C1 C6 C5 158.02(18) . . . . ?
C1 N1 C9 C10 80.3(2) . . . . ?
C2 N1 C9 C10 -90.5(2) . . . . ?
C1 N1 C9 C17 -100.8(2) . . . . ?
C2 N1 C9 C17 88.4(2) . . . . ?
C17 C9 C10 C14 -3.5(3) . . . . ?
N1 C9 C10 C14 175.4(2) . . . . ?
C17 C9 C10 C11 172.23(19) . . . . ?
N1 C9 C10 C11 -8.8(3) . . . . ?
C14 C10 C11 C13 67.4(3) . . . . ?
C9 C10 C11 C13 -108.4(2) . . . . ?
C14 C10 C11 C12 -56.1(3) . . . . ?
C9 C10 C11 C12 128.1(2) . . . . ?
C9 C10 C14 C15 -0.3(4) . . . . ?
C11 C10 C14 C15 -176.3(2) . . . . ?
C10 C14 C15 C16 3.5(4) . . . . ?
C14 C15 C16 C17 -2.9(4) . . . . ?
C15 C16 C17 C9 -0.8(4) . . . . ?
C15 C16 C17 C18 175.1(2) . . . . ?
C10 C9 C17 C16 4.1(3) . . . . ?
N1 C9 C17 C16 -174.85(19) . . . . ?
C10 C9 C17 C18 -171.59(19) . . . . ?
N1 C9 C17 C18 9.5(3) . . . . ?
C16 C17 C18 C20 59.2(3) . . . . ?
C9 C17 C18 C20 -125.1(2) . . . . ?
C16 C17 C18 C19 -61.6(3) . . . . ?
C9 C17 C18 C19 114.1(2) . . . . ?
C33 N3 C21 N2 -170.05(17) . . . . ?
C23 N3 C21 N2 3.2(2) . . . . ?
C33 N3 C21 B1 10.3(3) . . . . ?
C23 N3 C21 B1 -176.41(17) . . . . ?
C24 N2 C21 N3 -141.09(17) . . . . ?
C22 N2 C21 N3 10.4(2) . . . . ?
C24 N2 C21 B1 38.5(3) . . . . ?
C22 N2 C21 B1 -169.95(18) . . . . ?
C1 B1 C21 N3 -128.1(2) . . . . ?
Cl1 B1 C21 N3 44.4(2) . . . . ?
C1 B1 C21 N2 52.3(3) . . . . ?
Cl1 B1 C21 N2 -135.18(17) . . . . ?
C21 N2 C22 C23 -19.3(2) . . . . ?
C24 N2 C22 C23 134.63(18) . . . . ?
C21 N3 C23 C22 -14.8(2) . . . . ?
C33 N3 C23 C22 159.20(16) . . . . ?
N2 C22 C23 N3 19.3(2) . . . . ?
C21 N2 C24 C31 -142.88(19) . . . . ?
C22 N2 C24 C31 67.4(2) . . . . ?
C21 N2 C24 C25 43.7(3) . . . . ?
C22 N2 C24 C25 -106.0(2) . . . . ?
C31 C24 C25 C27 6.6(3) . . . . ?
N2 C24 C25 C27 179.99(17) . . . . ?
C31 C24 C25 C26 -168.41(19) . . . . ?
N2 C24 C25 C26 4.9(3) . . . . ?
C24 C25 C27 C28 -3.6(3) . . . . ?
C26 C25 C27 C28 171.72(19) . . . . ?
C25 C27 C28 C30 -1.1(3) . . . . ?
C25 C27 C28 C29 -178.88(19) . . . . ?
C27 C28 C30 C31 2.8(3) . . . . ?
C29 C28 C30 C31 -179.4(2) . . . . ?
C28 C30 C31 C24 0.2(3) . . . . ?
C28 C30 C31 C32 -179.4(2) . . . . ?
C25 C24 C31 C30 -5.1(3) . . . . ?
N2 C24 C31 C30 -178.53(17) . . . . ?
C25 C24 C31 C32 174.50(19) . . . . ?
N2 C24 C31 C32 1.0(3) . . . . ?
C21 N3 C33 C34 73.3(3) . . . . ?
C23 N3 C33 C34 -99.6(2) . . . . ?
C21 N3 C33 C40 -112.2(2) . . . . ?
C23 N3 C33 C40 74.8(2) . . . . ?
C40 C33 C34 C36 0.9(3) . . . . ?
N3 C33 C34 C36 175.21(17) . . . . ?
C40 C33 C34 C35 -179.1(2) . . . . ?
N3 C33 C34 C35 -4.7(3) . . . . ?
C33 C34 C36 C37 0.0(3) . . . . ?
C35 C34 C36 C37 180.0(2) . . . . ?
C34 C36 C37 C39 -1.0(3) . . . . ?
C34 C36 C37 C38 178.0(2) . . . . ?
C36 C37 C39 C40 1.1(3) . . . . ?
C38 C37 C39 C40 -177.9(2) . . . . ?
C37 C39 C40 C33 -0.2(3) . . . . ?
C37 C39 C40 C41 178.9(2) . . . . ?
C34 C33 C40 C39 -0.8(3) . . . . ?
N3 C33 C40 C39 -175.21(18) . . . . ?
C34 C33 C40 C41 -179.9(2) . . . . ?
N3 C33 C40 C41 5.7(3) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1893552'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H31 B Cl3 N'
_chemical_formula_sum            'C20 H31 B Cl3 N'
_chemical_formula_weight         402.62

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'
Cl Cl 0.1484 0.1585 '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                   16.2908(6)
_cell_length_b                   8.8180(2)
_cell_length_c                   16.4186(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.7270(10)
_cell_angle_gamma                90
_cell_volume                     2068.28(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8721
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            17083
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4210
_reflns_number_gt                3677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.4126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4210
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Cl1 Cl 0.23287(2) 0.43148(4) 0.55982(2) 0.01509(9) Uani 1 1 d . . . . .
C1 C 0.42379(9) 0.39632(16) 0.64871(10) 0.0099(3) Uani 1 1 d . . . . .
N1 N 0.47405(8) 0.42203(13) 0.73754(8) 0.0094(2) Uani 1 1 d . . . . .
B1 B 0.34530(11) 0.50951(19) 0.57044(11) 0.0127(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35401(3) 0.71219(4) 0.59963(3) 0.01706(9) Uani 1 1 d . . . . .
C2 C 0.44313(10) 0.23514(16) 0.62640(10) 0.0113(3) Uani 1 1 d . . . . .
Cl3 Cl 0.34273(3) 0.49200(4) 0.45664(2) 0.01735(9) Uani 1 1 d . . . . .
C3 C 0.51608(10) 0.24767(17) 0.59202(10) 0.0161(3) Uani 1 1 d . . . . .
H00I H 0.535102 0.145814 0.583888 0.024 Uiso 1 1 calc R U . . .
H00J H 0.570942 0.303471 0.637837 0.024 Uiso 1 1 calc R U . . .
H00K H 0.488467 0.301678 0.532551 0.024 Uiso 1 1 calc R U . . .
C6 C 0.52739(10) 0.28161(16) 0.79522(10) 0.0117(3) Uani 1 1 d . . . . .
C5 C 0.48483(10) 0.15758(16) 0.72191(10) 0.0126(3) Uani 1 1 d . . . . .
H5 H 0.435347 0.102959 0.728672 0.015 Uiso 1 1 calc R U . . .
H00C H 0.533520 0.083694 0.728810 0.015 Uiso 1 1 calc R U . . .
C4 C 0.35886(10) 0.14509(17) 0.55497(10) 0.0156(3) Uani 1 1 d . . . . .
H00Q H 0.379057 0.043002 0.548859 0.023 Uiso 1 1 calc R U . . .
H00R H 0.331943 0.196761 0.494758 0.023 Uiso 1 1 calc R U . . .
H00S H 0.311622 0.137847 0.575548 0.023 Uiso 1 1 calc R U . . .
C7 C 0.63281(10) 0.30114(18) 0.83506(11) 0.0169(3) Uani 1 1 d . . . . .
H7 H 0.664835 0.208675 0.868215 0.025 Uiso 1 1 calc R U . . .
H00G H 0.654195 0.387164 0.878153 0.025 Uiso 1 1 calc R U . . .
H00H H 0.647116 0.320140 0.784406 0.025 Uiso 1 1 calc R U . . .
C8 C 0.50666(11) 0.25727(17) 0.87520(10) 0.0155(3) Uani 1 1 d . . . . .
H00T H 0.541963 0.169413 0.911845 0.023 Uiso 1 1 calc R U . . .
H00U H 0.439512 0.239057 0.850529 0.023 Uiso 1 1 calc R U . . .
H00V H 0.525122 0.347667 0.914795 0.023 Uiso 1 1 calc R U . . .
C9 C 0.48830(10) 0.56622(15) 0.78787(9) 0.0109(3) Uani 1 1 d . . . . .
C11 C 0.62103(10) 0.64066(17) 0.74946(11) 0.0158(3) Uani 1 1 d . . . . .
H11 H 0.600556 0.545285 0.711981 0.019 Uiso 1 1 calc R U . . .
C10 C 0.56437(10) 0.65881(16) 0.80085(10) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.60184(12) 0.77497(18) 0.68289(11) 0.0211(3) Uani 1 1 d . . . . .
H012 H 0.634585 0.758717 0.646788 0.032 Uiso 1 1 calc R U . . .
H013 H 0.624301 0.868898 0.718817 0.032 Uiso 1 1 calc R U . . .
H014 H 0.534397 0.782858 0.640642 0.032 Uiso 1 1 calc R U . . .
C14 C 0.58480(11) 0.78296(17) 0.86033(10) 0.0164(3) Uani 1 1 d . . . . .
H00P H 0.637453 0.844555 0.873013 0.020 Uiso 1 1 calc R U . . .
C15 C 0.53029(11) 0.81832(17) 0.90115(10) 0.0179(3) Uani 1 1 d . . . . .
H00O H 0.546296 0.902220 0.942308 0.022 Uiso 1 1 calc R U . . .
C16 C 0.45230(11) 0.73141(17) 0.88206(10) 0.0154(3) Uani 1 1 d . . . . .
H16 H 0.413046 0.760417 0.907362 0.018 Uiso 1 1 calc R U . . .
C17 C 0.43013(10) 0.60212(16) 0.82644(10) 0.0117(3) Uani 1 1 d . . . . .
C18 C 0.34276(10) 0.51411(16) 0.80974(10) 0.0133(3) Uani 1 1 d . . . . .
H18 H 0.338334 0.421034 0.773049 0.016 Uiso 1 1 calc R U . . .
C19 C 0.25432(11) 0.60975(18) 0.75401(11) 0.0193(3) Uani 1 1 d . . . . .
H00W H 0.198766 0.547433 0.737819 0.029 Uiso 1 1 calc R U . . .
H00X H 0.253065 0.646481 0.697091 0.029 Uiso 1 1 calc R U . . .
H00Y H 0.254671 0.696404 0.791556 0.029 Uiso 1 1 calc R U . . .
C20 C 0.34544(11) 0.46524(18) 0.90094(11) 0.0181(3) Uani 1 1 d . . . . .
H00L H 0.291810 0.399409 0.886985 0.027 Uiso 1 1 calc R U . . .
H00M H 0.342585 0.555263 0.934486 0.027 Uiso 1 1 calc R U . . .
H00N H 0.403641 0.409909 0.939436 0.027 Uiso 1 1 calc R U . . .
C13 C 0.72749(11) 0.63174(19) 0.81485(12) 0.0241(4) Uani 1 1 d . . . . .
H00Z H 0.759177 0.607058 0.778707 0.036 Uiso 1 1 calc R U . . .
H010 H 0.740830 0.552802 0.861591 0.036 Uiso 1 1 calc R U . . .
H011 H 0.750143 0.729698 0.845816 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.8845(17) . ?
C1 N1 1.3043(18) . ?
C1 C2 1.5377(19) . ?
C1 B1 1.644(2) . ?
N1 C9 1.4728(17) . ?
N1 C6 1.5473(17) . ?
B1 Cl2 1.8381(17) . ?
B1 Cl3 1.8551(17) . ?
C2 C4 1.5307(19) . ?
C2 C5 1.5377(19) . ?
C2 C3 1.545(2) . ?
C3 H00I 0.9800 . ?
C3 H00J 0.9800 . ?
C3 H00K 0.9800 . ?
C6 C8 1.520(2) . ?
C6 C5 1.5243(19) . ?
C6 C7 1.5254(19) . ?
C5 H5 0.9900 . ?
C5 H00C 0.9900 . ?
C4 H00Q 0.9800 . ?
C4 H00R 0.9800 . ?
C4 H00S 0.9800 . ?
C7 H7 0.9800 . ?
C7 H00G 0.9800 . ?
C7 H00H 0.9800 . ?
C8 H00T 0.9800 . ?
C8 H00U 0.9800 . ?
C8 H00V 0.9800 . ?
C9 C17 1.406(2) . ?
C9 C10 1.412(2) . ?
C11 C10 1.529(2) . ?
C11 C12 1.538(2) . ?
C11 C13 1.542(2) . ?
C11 H11 1.0000 . ?
C10 C14 1.397(2) . ?
C12 H012 0.9800 . ?
C12 H013 0.9800 . ?
C12 H014 0.9800 . ?
C14 C15 1.381(2) . ?
C14 H00P 0.9500 . ?
C15 C16 1.385(2) . ?
C15 H00O 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(2) . ?
C18 C19 1.535(2) . ?
C18 C20 1.538(2) . ?
C18 H18 1.0000 . ?
C19 H00W 0.9800 . ?
C19 H00X 0.9800 . ?
C19 H00Y 0.9800 . ?
C20 H00L 0.9800 . ?
C20 H00M 0.9800 . ?
C20 H00N 0.9800 . ?
C13 H00Z 0.9800 . ?
C13 H010 0.9800 . ?
C13 H011 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.67(12) . . ?
N1 C1 B1 127.08(12) . . ?
C2 C1 B1 123.12(12) . . ?
C1 N1 C9 128.49(12) . . ?
C1 N1 C6 114.29(11) . . ?
C9 N1 C6 117.18(10) . . ?
C1 B1 Cl2 116.93(10) . . ?
C1 B1 Cl3 111.67(10) . . ?
Cl2 B1 Cl3 107.76(8) . . ?
C1 B1 Cl1 101.94(9) . . ?
Cl2 B1 Cl1 109.20(8) . . ?
Cl3 B1 Cl1 109.02(8) . . ?
C4 C2 C5 110.15(12) . . ?
C4 C2 C1 116.81(12) . . ?
C5 C2 C1 102.06(11) . . ?
C4 C2 C3 108.74(12) . . ?
C5 C2 C3 111.34(12) . . ?
C1 C2 C3 107.61(11) . . ?
C2 C3 H00I 109.5 . . ?
C2 C3 H00J 109.5 . . ?
H00I C3 H00J 109.5 . . ?
C2 C3 H00K 109.5 . . ?
H00I C3 H00K 109.5 . . ?
H00J C3 H00K 109.5 . . ?
C8 C6 C5 112.04(12) . . ?
C8 C6 C7 108.50(12) . . ?
C5 C6 C7 114.25(12) . . ?
C8 C6 N1 110.43(11) . . ?
C5 C6 N1 100.51(10) . . ?
C7 C6 N1 110.95(11) . . ?
C6 C5 C2 107.24(11) . . ?
C6 C5 H5 110.3 . . ?
C2 C5 H5 110.3 . . ?
C6 C5 H00C 110.3 . . ?
C2 C5 H00C 110.3 . . ?
H5 C5 H00C 108.5 . . ?
C2 C4 H00Q 109.5 . . ?
C2 C4 H00R 109.5 . . ?
H00Q C4 H00R 109.5 . . ?
C2 C4 H00S 109.5 . . ?
H00Q C4 H00S 109.5 . . ?
H00R C4 H00S 109.5 . . ?
C6 C7 H7 109.5 . . ?
C6 C7 H00G 109.5 . . ?
H7 C7 H00G 109.5 . . ?
C6 C7 H00H 109.5 . . ?
H7 C7 H00H 109.5 . . ?
H00G C7 H00H 109.5 . . ?
C6 C8 H00T 109.5 . . ?
C6 C8 H00U 109.5 . . ?
H00T C8 H00U 109.5 . . ?
C6 C8 H00V 109.5 . . ?
H00T C8 H00V 109.5 . . ?
H00U C8 H00V 109.5 . . ?
C17 C9 C10 122.31(13) . . ?
C17 C9 N1 119.25(12) . . ?
C10 C9 N1 118.30(12) . . ?
C10 C11 C12 109.94(12) . . ?
C10 C11 C13 113.36(13) . . ?
C12 C11 C13 108.09(13) . . ?
C10 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
C14 C10 C9 117.10(13) . . ?
C14 C10 C11 117.63(13) . . ?
C9 C10 C11 125.10(13) . . ?
C11 C12 H012 109.5 . . ?
C11 C12 H013 109.5 . . ?
H012 C12 H013 109.5 . . ?
C11 C12 H014 109.5 . . ?
H012 C12 H014 109.5 . . ?
H013 C12 H014 109.5 . . ?
C15 C14 C10 121.58(14) . . ?
C15 C14 H00P 119.2 . . ?
C10 C14 H00P 119.2 . . ?
C14 C15 C16 119.95(14) . . ?
C14 C15 H00O 120.0 . . ?
C16 C15 H00O 120.0 . . ?
C15 C16 C17 121.41(14) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C9 117.41(13) . . ?
C16 C17 C18 117.31(13) . . ?
C9 C17 C18 125.25(13) . . ?
C17 C18 C19 110.78(12) . . ?
C17 C18 C20 112.33(12) . . ?
C19 C18 C20 108.27(12) . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C18 C19 H00W 109.5 . . ?
C18 C19 H00X 109.5 . . ?
H00W C19 H00X 109.5 . . ?
C18 C19 H00Y 109.5 . . ?
H00W C19 H00Y 109.5 . . ?
H00X C19 H00Y 109.5 . . ?
C18 C20 H00L 109.5 . . ?
C18 C20 H00M 109.5 . . ?
H00L C20 H00M 109.5 . . ?
C18 C20 H00N 109.5 . . ?
H00L C20 H00N 109.5 . . ?
H00M C20 H00N 109.5 . . ?
C11 C13 H00Z 109.5 . . ?
C11 C13 H010 109.5 . . ?
H00Z C13 H010 109.5 . . ?
C11 C13 H011 109.5 . . ?
H00Z C13 H011 109.5 . . ?
H010 C13 H011 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C9 170.56(12) . . . . ?
B1 C1 N1 C9 -13.5(2) . . . . ?
C2 C1 N1 C6 -7.20(15) . . . . ?
B1 C1 N1 C6 168.76(12) . . . . ?
N1 C1 B1 Cl2 21.46(19) . . . . ?
C2 C1 B1 Cl2 -163.08(11) . . . . ?
N1 C1 B1 Cl3 146.22(12) . . . . ?
C2 C1 B1 Cl3 -38.32(16) . . . . ?
N1 C1 B1 Cl1 -97.52(14) . . . . ?
C2 C1 B1 Cl1 77.94(14) . . . . ?
N1 C1 C2 C4 140.12(13) . . . . ?
B1 C1 C2 C4 -36.03(18) . . . . ?
N1 C1 C2 C5 19.95(14) . . . . ?
B1 C1 C2 C5 -156.21(12) . . . . ?
N1 C1 C2 C3 -97.33(13) . . . . ?
B1 C1 C2 C3 86.52(15) . . . . ?
C1 N1 C6 C8 -127.26(13) . . . . ?
C9 N1 C6 C8 54.70(15) . . . . ?
C1 N1 C6 C5 -8.82(14) . . . . ?
C9 N1 C6 C5 173.15(11) . . . . ?
C1 N1 C6 C7 112.40(13) . . . . ?
C9 N1 C6 C7 -65.63(15) . . . . ?
C8 C6 C5 C2 138.19(12) . . . . ?
C7 C6 C5 C2 -97.91(14) . . . . ?
N1 C6 C5 C2 20.93(13) . . . . ?
C4 C2 C5 C6 -149.84(12) . . . . ?
C1 C2 C5 C6 -25.12(14) . . . . ?
C3 C2 C5 C6 89.44(14) . . . . ?
C1 N1 C9 C17 93.53(17) . . . . ?
C6 N1 C9 C17 -88.76(15) . . . . ?
C1 N1 C9 C10 -90.66(17) . . . . ?
C6 N1 C9 C10 87.05(15) . . . . ?
C17 C9 C10 C14 5.0(2) . . . . ?
N1 C9 C10 C14 -170.66(12) . . . . ?
C17 C9 C10 C11 -170.11(13) . . . . ?
N1 C9 C10 C11 14.2(2) . . . . ?
C12 C11 C10 C14 -63.93(17) . . . . ?
C13 C11 C10 C14 57.17(18) . . . . ?
C12 C11 C10 C9 111.18(16) . . . . ?
C13 C11 C10 C9 -127.73(15) . . . . ?
C9 C10 C14 C15 -3.1(2) . . . . ?
C11 C10 C14 C15 172.37(14) . . . . ?
C10 C14 C15 C16 -1.2(2) . . . . ?
C14 C15 C16 C17 3.9(2) . . . . ?
C15 C16 C17 C9 -2.1(2) . . . . ?
C15 C16 C17 C18 179.91(14) . . . . ?
C10 C9 C17 C16 -2.5(2) . . . . ?
N1 C9 C17 C16 173.17(12) . . . . ?
C10 C9 C17 C18 175.34(13) . . . . ?
N1 C9 C17 C18 -9.0(2) . . . . ?
C16 C17 C18 C19 65.23(17) . . . . ?
C9 C17 C18 C19 -112.58(15) . . . . ?
C16 C17 C18 C20 -55.99(17) . . . . ?
C9 C17 C18 C20 126.20(15) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1893551'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-04-08 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         
'C41 H57 B N3, C12 H30 Li O6, (squeezed hexane)'
_chemical_formula_sum            'C53 H87 B Li N3 O6'
_chemical_formula_weight         880.00

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'
Li Li -0.0003 0.0001 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.0965(9)
_cell_length_b                   11.3646(4)
_cell_length_c                   37.7243(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.738(2)
_cell_angle_gamma                90
_cell_volume                     11615.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.86
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_F_000             3856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            112386
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23734
_reflns_number_gt                16525
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 boryl anions and the corresponding Li(DME)3 cations, as well as two hexane molecules, of which one is highly disordered and could not be modelled. As a result the Platon Squeeze program was applied to remove electron density associated with the hexane molecules. The number of squeezed electrons is 373 per unit cell, i.e. ca. 47 electrons per solvent molecule, which fits hexane (50 electrons). Furthermore the Li(dme)3 cation around Li1 was found to present a 68:32 two-fold disorder in all 3 dme ligands. The different parts were modelled with Part 1 and Part -1, SIMU and SAME restraints, and their CH3 groups modelled with AFIX 133.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+13.5547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23734
_refine_ls_number_parameters     1296
_refine_ls_number_restraints     1068
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.46849(10) 0.6990(3) 0.38222(7) 0.0316(6) Uani 1 1 d . U . . .
C1 C 0.41591(9) 0.6949(2) 0.36174(6) 0.0323(5) Uani 1 1 d . U . . .
H1 H 0.3906 0.6763 0.3800 0.039 Uiso 1 1 calc R U . . .
N1 N 0.40863(7) 0.6073(2) 0.33220(5) 0.0341(5) Uani 1 1 d . U . . .
C2 C 0.35795(9) 0.6278(3) 0.31739(7) 0.0420(6) Uani 1 1 d . U . . .
C3 C 0.35326(12) 0.5902(4) 0.27860(9) 0.0765(12) Uani 1 1 d . U . . .
H3A H 0.3192 0.6025 0.2703 0.115 Uiso 1 1 calc R U . . .
H3B H 0.3618 0.5067 0.2764 0.115 Uiso 1 1 calc R U . . .
H3C H 0.3758 0.6372 0.2642 0.115 Uiso 1 1 calc R U . . .
C4 C 0.31803(10) 0.5661(3) 0.33855(9) 0.0528(8) Uani 1 1 d . U . . .
H4A H 0.2855 0.5894 0.3294 0.079 Uiso 1 1 calc R U . . .
H4B H 0.3211 0.5885 0.3636 0.079 Uiso 1 1 calc R U . . .
H4C H 0.3219 0.4807 0.3363 0.079 Uiso 1 1 calc R U . . .
C5 C 0.35281(10) 0.7618(3) 0.32093(8) 0.0474(7) Uani 1 1 d . U . . .
H5A H 0.3220 0.7813 0.3334 0.057 Uiso 1 1 calc R U . . .
H5B H 0.3515 0.7985 0.2971 0.057 Uiso 1 1 calc R U . . .
C6 C 0.39758(9) 0.8086(3) 0.34198(7) 0.0382(6) Uani 1 1 d . U . . .
C7 C 0.43658(10) 0.8579(3) 0.31706(7) 0.0434(7) Uani 1 1 d . U . . .
H7A H 0.4224 0.9233 0.3033 0.065 Uiso 1 1 calc R U . . .
H7B H 0.4474 0.7959 0.3009 0.065 Uiso 1 1 calc R U . . .
H7C H 0.4649 0.8863 0.3310 0.065 Uiso 1 1 calc R U . . .
C8 C 0.38328(12) 0.9057(3) 0.36756(8) 0.0497(7) Uani 1 1 d . U . . .
H8A H 0.3706 0.9734 0.3542 0.075 Uiso 1 1 calc R U . . .
H8B H 0.4123 0.9297 0.3815 0.075 Uiso 1 1 calc R U . . .
H8C H 0.3577 0.8767 0.3835 0.075 Uiso 1 1 calc R U . . .
C9 C 0.42796(9) 0.4897(2) 0.33077(6) 0.0346(5) Uani 1 1 d . U . . .
C10 C 0.45418(9) 0.4565(3) 0.29965(7) 0.0378(6) Uani 1 1 d . U . . .
C11 C 0.46967(10) 0.5434(3) 0.27102(7) 0.0423(6) Uani 1 1 d . U . . .
H11 H 0.4540 0.6211 0.2761 0.051 Uiso 1 1 calc R U . . .
C12 C 0.45359(11) 0.5049(3) 0.23344(7) 0.0559(9) Uani 1 1 d . U . . .
H12A H 0.4592 0.5695 0.2168 0.084 Uiso 1 1 calc R U . . .
H12B H 0.4184 0.4847 0.2333 0.084 Uiso 1 1 calc R U . . .
H12C H 0.4729 0.4361 0.2263 0.084 Uiso 1 1 calc R U . . .
C13 C 0.52576(10) 0.5606(3) 0.27100(7) 0.0412(6) Uani 1 1 d . U . . .
H13A H 0.5343 0.6209 0.2536 0.062 Uiso 1 1 calc R U . . .
H13B H 0.5418 0.4862 0.2648 0.062 Uiso 1 1 calc R U . . .
H13C H 0.5370 0.5857 0.2946 0.062 Uiso 1 1 calc R U . . .
C14 C 0.46843(10) 0.3399(3) 0.29499(7) 0.0412(6) Uani 1 1 d . U . . .
H14 H 0.4848 0.3183 0.2738 0.049 Uiso 1 1 calc R U . . .
C15 C 0.45953(10) 0.2548(3) 0.32010(8) 0.0441(6) Uani 1 1 d . U . . .
H15 H 0.4688 0.1753 0.3161 0.053 Uiso 1 1 calc R U . . .
C16 C 0.43697(10) 0.2873(3) 0.35116(8) 0.0419(6) Uani 1 1 d . U . . .
H16 H 0.4322 0.2298 0.3691 0.050 Uiso 1 1 calc R U . . .
C17 C 0.42088(9) 0.4021(3) 0.35705(7) 0.0364(6) Uani 1 1 d . U . . .
C18 C 0.39792(10) 0.4255(3) 0.39309(7) 0.0429(6) Uani 1 1 d . U . . .
H18 H 0.3864 0.5090 0.3935 0.052 Uiso 1 1 calc R U . . .
C19 C 0.35335(11) 0.3455(3) 0.40059(10) 0.0603(9) Uani 1 1 d . U . . .
H19A H 0.3390 0.3672 0.4234 0.090 Uiso 1 1 calc R U . . .
H19B H 0.3642 0.2633 0.4014 0.090 Uiso 1 1 calc R U . . .
H19C H 0.3285 0.3552 0.3817 0.090 Uiso 1 1 calc R U . . .
C20 C 0.43653(12) 0.4097(3) 0.42263(7) 0.0490(7) Uani 1 1 d . U . . .
H20A H 0.4222 0.4320 0.4454 0.074 Uiso 1 1 calc R U . . .
H20B H 0.4651 0.4597 0.4179 0.074 Uiso 1 1 calc R U . . .
H20C H 0.4470 0.3271 0.4236 0.074 Uiso 1 1 calc R U . . .
C21 C 0.47265(9) 0.7124(2) 0.42017(7) 0.0337(5) Uani 1 1 d . U . . .
N2 N 0.51930(7) 0.7132(2) 0.44036(6) 0.0360(5) Uani 1 1 d . U . . .
C22 C 0.51054(10) 0.6316(3) 0.46978(7) 0.0433(6) Uani 1 1 d . U . . .
H22A H 0.5341 0.6452 0.4896 0.052 Uiso 1 1 calc R U . . .
H22B H 0.5129 0.5487 0.4620 0.052 Uiso 1 1 calc R U . . .
C23 C 0.45808(10) 0.6628(3) 0.48023(7) 0.0447(6) Uani 1 1 d . U . . .
H23A H 0.4404 0.5927 0.4891 0.054 Uiso 1 1 calc R U . . .
H23B H 0.4581 0.7242 0.4989 0.054 Uiso 1 1 calc R U . . .
N3 N 0.43511(8) 0.7068(2) 0.44728(5) 0.0368(5) Uani 1 1 d . U . . .
C24 C 0.56397(9) 0.7061(2) 0.42204(7) 0.0320(5) Uani 1 1 d . U . . .
C25 C 0.56510(8) 0.6949(2) 0.38486(7) 0.0306(5) Uani 1 1 d . U . . .
C26 C 0.51912(9) 0.6845(2) 0.36171(7) 0.0349(5) Uani 1 1 d . U . . .
H26A H 0.5193 0.6066 0.3500 0.042 Uiso 1 1 calc R U . . .
H26B H 0.5206 0.7451 0.3429 0.042 Uiso 1 1 calc R U . . .
C27 C 0.61092(9) 0.6918(2) 0.36827(8) 0.0338(5) Uani 1 1 d . U . . .
H27 H 0.6114 0.6849 0.3432 0.041 Uiso 1 1 calc R U . . .
C28 C 0.65541(9) 0.6982(2) 0.38638(8) 0.0394(6) Uani 1 1 d . U . . .
C29 C 0.70423(10) 0.6926(3) 0.36750(10) 0.0582(9) Uani 1 1 d . U . . .
H29A H 0.7261 0.6368 0.3798 0.087 Uiso 1 1 calc R U . . .
H29B H 0.7195 0.7708 0.3675 0.087 Uiso 1 1 calc R U . . .
H29C H 0.6987 0.6665 0.3430 0.087 Uiso 1 1 calc R U . . .
C30 C 0.65339(9) 0.7139(2) 0.42270(8) 0.0393(6) Uani 1 1 d . U . . .
H30 H 0.6835 0.7212 0.4357 0.047 Uiso 1 1 calc R U . . .
C31 C 0.60936(9) 0.7194(2) 0.44087(8) 0.0379(6) Uani 1 1 d . U . . .
C32 C 0.61158(11) 0.7480(3) 0.47992(8) 0.0501(7) Uani 1 1 d . U . . .
H32A H 0.6425 0.7891 0.4854 0.075 Uiso 1 1 calc R U . . .
H32B H 0.6100 0.6750 0.4937 0.075 Uiso 1 1 calc R U . . .
H32C H 0.5836 0.7985 0.4860 0.075 Uiso 1 1 calc R U . . .
C33 C 0.39936(9) 0.7982(3) 0.45200(6) 0.0352(5) Uani 1 1 d . U . . .
C34 C 0.34993(9) 0.7640(3) 0.45669(6) 0.0358(6) Uani 1 1 d . U . . .
C35 C 0.33605(10) 0.6359(3) 0.45791(7) 0.0420(6) Uani 1 1 d . U . . .
H35A H 0.3007 0.6286 0.4627 0.063 Uiso 1 1 calc R U . . .
H35B H 0.3551 0.5967 0.4768 0.063 Uiso 1 1 calc R U . . .
H35C H 0.3433 0.5991 0.4351 0.063 Uiso 1 1 calc R U . . .
C36 C 0.31364(10) 0.8499(3) 0.45921(6) 0.0385(6) Uani 1 1 d . U . . .
H36 H 0.2803 0.8261 0.4619 0.046 Uiso 1 1 calc R U . . .
C37 C 0.32436(9) 0.9691(3) 0.45801(7) 0.0387(6) Uani 1 1 d . U . . .
C38 C 0.28405(10) 1.0612(3) 0.45977(8) 0.0490(7) Uani 1 1 d . U . . .
H38A H 0.2988 1.1383 0.4647 0.074 Uiso 1 1 calc R U . . .
H38B H 0.2611 1.0409 0.4787 0.074 Uiso 1 1 calc R U . . .
H38C H 0.2661 1.0640 0.4370 0.074 Uiso 1 1 calc R U . . .
C39 C 0.37345(10) 1.0010(3) 0.45539(7) 0.0388(6) Uani 1 1 d . U . . .
H39 H 0.3817 1.0822 0.4553 0.047 Uiso 1 1 calc R U . . .
C40 C 0.41141(9) 0.9183(3) 0.45296(7) 0.0381(6) Uani 1 1 d . U . . .
C41 C 0.46391(10) 0.9598(3) 0.45051(8) 0.0468(7) Uani 1 1 d . U . . .
H41A H 0.4652 1.0450 0.4544 0.070 Uiso 1 1 calc R U . . .
H41B H 0.4766 0.9416 0.4269 0.070 Uiso 1 1 calc R U . . .
H41C H 0.4841 0.9199 0.4686 0.070 Uiso 1 1 calc R U . . .
B2 B 0.03907(10) 0.0753(2) 0.63421(6) 0.0229(5) Uani 1 1 d . U . . .
C51 C 0.09072(8) 0.0725(2) 0.61332(5) 0.0236(4) Uani 1 1 d . U . . .
H51 H 0.1167 0.0990 0.6306 0.028 Uiso 1 1 calc R U . . .
N4 N 0.09709(6) 0.14583(17) 0.58066(5) 0.0227(4) Uani 1 1 d . U . . .
C52 C 0.14690(8) 0.1170(2) 0.56635(6) 0.0286(5) Uani 1 1 d . U . . .
C53 C 0.15056(10) 0.1360(3) 0.52664(7) 0.0396(6) Uani 1 1 d . U . . .
H53A H 0.1844 0.1203 0.5191 0.059 Uiso 1 1 calc R U . . .
H53B H 0.1418 0.2175 0.5209 0.059 Uiso 1 1 calc R U . . .
H53C H 0.1278 0.0824 0.5143 0.059 Uiso 1 1 calc R U . . .
C54 C 0.18845(9) 0.1897(3) 0.58388(8) 0.0441(7) Uani 1 1 d . U . . .
H54A H 0.2205 0.1621 0.5754 0.066 Uiso 1 1 calc R U . . .
H54B H 0.1872 0.1803 0.6097 0.066 Uiso 1 1 calc R U . . .
H54C H 0.1842 0.2729 0.5777 0.066 Uiso 1 1 calc R U . . .
C55 C 0.15260(9) -0.0135(2) 0.57617(7) 0.0355(6) Uani 1 1 d . U . . .
H55A H 0.1837 -0.0258 0.5897 0.043 Uiso 1 1 calc R U . . .
H55B H 0.1537 -0.0621 0.5544 0.043 Uiso 1 1 calc R U . . .
C56 C 0.10824(9) -0.0491(2) 0.59873(6) 0.0275(5) Uani 1 1 d . U . . .
C57 C 0.12419(11) -0.1345(2) 0.62798(7) 0.0389(6) Uani 1 1 d . U . . .
H57A H 0.1384 -0.2052 0.6173 0.058 Uiso 1 1 calc R U . . .
H57B H 0.0955 -0.1564 0.6420 0.058 Uiso 1 1 calc R U . . .
H57C H 0.1489 -0.0966 0.6433 0.058 Uiso 1 1 calc R U . . .
C58 C 0.06891(9) -0.1091(2) 0.57604(6) 0.0316(5) Uani 1 1 d . U . . .
H58A H 0.0825 -0.1810 0.5657 0.047 Uiso 1 1 calc R U . . .
H58B H 0.0582 -0.0558 0.5570 0.047 Uiso 1 1 calc R U . . .
H58C H 0.0406 -0.1292 0.5908 0.047 Uiso 1 1 calc R U . . .
C59 C 0.07845(8) 0.2627(2) 0.57463(6) 0.0236(4) Uani 1 1 d . U . . .
C60 C 0.05108(8) 0.2817(2) 0.54251(6) 0.0250(5) Uani 1 1 d . U . . .
C61 C 0.03258(9) 0.1826(2) 0.51870(6) 0.0271(5) Uani 1 1 d . U . . .
H61 H 0.0479 0.1075 0.5272 0.032 Uiso 1 1 calc R U . . .
C62 C -0.02378(9) 0.1697(2) 0.52079(6) 0.0324(5) Uani 1 1 d . U . . .
H62A H -0.0345 0.1023 0.5064 0.049 Uiso 1 1 calc R U . . .
H62B H -0.0396 0.2414 0.5118 0.049 Uiso 1 1 calc R U . . .
H62C H -0.0332 0.1570 0.5455 0.049 Uiso 1 1 calc R U . . .
C63 C 0.04623(10) 0.1991(2) 0.47963(6) 0.0359(6) Uani 1 1 d . U . . .
H63A H 0.0381 0.1275 0.4663 0.054 Uiso 1 1 calc R U . . .
H63B H 0.0817 0.2148 0.4779 0.054 Uiso 1 1 calc R U . . .
H63C H 0.0277 0.2656 0.4697 0.054 Uiso 1 1 calc R U . . .
C64 C 0.03829(8) 0.3962(2) 0.53280(6) 0.0293(5) Uani 1 1 d . U . . .
H64 H 0.0217 0.4087 0.5108 0.035 Uiso 1 1 calc R U . . .
C65 C 0.04883(9) 0.4919(2) 0.55397(7) 0.0335(5) Uani 1 1 d . U . . .
H65 H 0.0401 0.5692 0.5466 0.040 Uiso 1 1 calc R U . . .
C66 C 0.07238(9) 0.4728(2) 0.58603(7) 0.0333(5) Uani 1 1 d . U . . .
H66 H 0.0785 0.5378 0.6013 0.040 Uiso 1 1 calc R U . . .
C67 C 0.08756(8) 0.3605(2) 0.59685(6) 0.0282(5) Uani 1 1 d . U . . .
C68 C 0.11287(9) 0.3531(2) 0.63308(7) 0.0335(5) Uani 1 1 d . U . . .
H68 H 0.1244 0.2703 0.6366 0.040 Uiso 1 1 calc R U . . .
C69 C 0.07646(11) 0.3817(3) 0.66251(7) 0.0418(6) Uani 1 1 d . U . . .
H69A H 0.0933 0.3761 0.6856 0.063 Uiso 1 1 calc R U . . .
H69B H 0.0490 0.3257 0.6616 0.063 Uiso 1 1 calc R U . . .
H69C H 0.0638 0.4617 0.6592 0.063 Uiso 1 1 calc R U . . .
C70 C 0.15806(10) 0.4345(3) 0.63607(8) 0.0455(7) Uani 1 1 d . U . . .
H70A H 0.1797 0.4209 0.6159 0.068 Uiso 1 1 calc R U . . .
H70B H 0.1761 0.4176 0.6582 0.068 Uiso 1 1 calc R U . . .
H70C H 0.1471 0.5167 0.6361 0.068 Uiso 1 1 calc R U . . .
C71 C 0.03807(9) 0.0737(2) 0.67224(6) 0.0275(5) Uani 1 1 d . U . . .
N5 N -0.00673(8) 0.06915(18) 0.69329(5) 0.0334(5) Uani 1 1 d . U . . .
C72 C 0.00140(13) 0.1501(3) 0.72247(8) 0.0599(8) Uani 1 1 d . U . . .
H72A H -0.0145 0.1204 0.7442 0.072 Uiso 1 1 calc R U . . .
H72B H -0.0126 0.2284 0.7167 0.072 Uiso 1 1 calc R U . . .
C73 C 0.05464(12) 0.1581(3) 0.72777(7) 0.0498(7) Uani 1 1 d . U . . .
H73A H 0.0645 0.1227 0.7508 0.060 Uiso 1 1 calc R U . . .
H73B H 0.0654 0.2414 0.7276 0.060 Uiso 1 1 calc R U . . .
N6 N 0.07724(8) 0.09297(19) 0.69817(5) 0.0346(5) Uani 1 1 d . U . . .
C74 C -0.05296(9) 0.06311(19) 0.67667(6) 0.0303(5) Uani 1 1 d . U . . .
C75 C -0.05792(9) 0.07091(19) 0.63945(6) 0.0285(5) Uani 1 1 d . U . . .
C76 C -0.01407(8) 0.0789(2) 0.61492(6) 0.0256(5) Uani 1 1 d . U . . .
H76A H -0.0167 0.1530 0.6012 0.031 Uiso 1 1 calc R U . . .
H76B H -0.0160 0.0130 0.5978 0.031 Uiso 1 1 calc R U . . .
C77 C -0.10585(9) 0.0694(2) 0.62501(8) 0.0358(6) Uani 1 1 d . U . . .
H77 H -0.1097 0.0755 0.6000 0.043 Uiso 1 1 calc R U . . .
C78 C -0.14815(10) 0.0596(2) 0.64538(9) 0.0451(7) Uani 1 1 d . U . . .
C79 C -0.19948(11) 0.0616(3) 0.62889(12) 0.0651(10) Uani 1 1 d . U . . .
H79A H -0.2188 0.1246 0.6397 0.098 Uiso 1 1 calc R U . . .
H79B H -0.2157 -0.0142 0.6330 0.098 Uiso 1 1 calc R U . . .
H79C H -0.1971 0.0756 0.6033 0.098 Uiso 1 1 calc R U . . .
C80 C -0.14157(11) 0.0432(2) 0.68128(9) 0.0466(7) Uani 1 1 d . U . . .
H80 H -0.1699 0.0326 0.6955 0.056 Uiso 1 1 calc R U . . .
C81 C -0.09562(11) 0.0417(2) 0.69739(8) 0.0401(6) Uani 1 1 d . U . . .
C82 C -0.09124(13) 0.0042(3) 0.73572(8) 0.0544(8) Uani 1 1 d . U . . .
H82A H -0.1211 -0.0385 0.7425 0.082 Uiso 1 1 calc R U . . .
H82B H -0.0874 0.0740 0.7508 0.082 Uiso 1 1 calc R U . . .
H82C H -0.0624 -0.0471 0.7388 0.082 Uiso 1 1 calc R U . . .
C83 C 0.11123(10) 0.0048(2) 0.70942(6) 0.0345(5) Uani 1 1 d . U . . .
C84 C 0.15949(10) 0.0432(3) 0.71807(6) 0.0404(6) Uani 1 1 d . U . . .
C85 C 0.17375(12) 0.1705(3) 0.71268(8) 0.0495(7) Uani 1 1 d . U . . .
H85A H 0.2096 0.1789 0.7155 0.074 Uiso 1 1 calc R U . . .
H85B H 0.1571 0.2196 0.7302 0.074 Uiso 1 1 calc R U . . .
H85C H 0.1638 0.1955 0.6888 0.074 Uiso 1 1 calc R U . . .
C86 C 0.19404(11) -0.0350(3) 0.73132(7) 0.0455(7) Uani 1 1 d . U . . .
H86 H 0.2259 -0.0067 0.7377 0.055 Uiso 1 1 calc R U . . .
C87 C 0.18360(11) -0.1537(3) 0.73560(7) 0.0461(7) Uani 1 1 d . U . . .
C88 C 0.22069(12) -0.2383(4) 0.75152(10) 0.0642(9) Uani 1 1 d . U . . .
H88A H 0.2110 -0.3192 0.7457 0.096 Uiso 1 1 calc R U . . .
H88B H 0.2218 -0.2284 0.7773 0.096 Uiso 1 1 calc R U . . .
H88C H 0.2534 -0.2222 0.7418 0.096 Uiso 1 1 calc R U . . .
C89 C 0.13647(10) -0.1913(3) 0.72567(6) 0.0402(6) Uani 1 1 d . U . . .
H89 H 0.1290 -0.2728 0.7273 0.048 Uiso 1 1 calc R U . . .
C90 C 0.09984(10) -0.1150(2) 0.71351(6) 0.0341(5) Uani 1 1 d . U . . .
C91 C 0.04914(10) -0.1641(2) 0.70638(6) 0.0360(6) Uani 1 1 d . U . . .
H91A H 0.0503 -0.2502 0.7076 0.054 Uiso 1 1 calc R U . . .
H91B H 0.0378 -0.1397 0.6827 0.054 Uiso 1 1 calc R U . . .
H91C H 0.0263 -0.1344 0.7242 0.054 Uiso 1 1 calc R U . . .
Li1 Li 0.64410(14) 0.1979(4) 0.38034(11) 0.0316(9) Uani 1 1 d . . . . .
C92 C 0.61405(13) 0.2797(3) 0.30323(8) 0.0540(8) Uani 1 1 d . U . . .
H92A H 0.5836 0.2912 0.2894 0.081 Uiso 1 1 calc R U . . .
H92B H 0.6292 0.2047 0.2966 0.081 Uiso 1 1 calc R U . . .
H92C H 0.6370 0.3442 0.2984 0.081 Uiso 1 1 calc R U . . .
O1 O 0.60308(7) 0.27806(16) 0.33969(5) 0.0412(4) Uani 1 1 d D U . . .
C93_1 C 0.5790(2) 0.3851(6) 0.34767(14) 0.0431(10) Uani 0.679(5) 1 d D U P A 1
H93A_1 H 0.5480 0.3931 0.3337 0.052 Uiso 0.679(5) 1 calc R U P A 1
H93B_1 H 0.6005 0.4533 0.3427 0.052 Uiso 0.679(5) 1 calc R U P A 1
C94_1 C 0.56859(17) 0.3759(4) 0.38657(13) 0.0391(9) Uani 0.679(5) 1 d D U P A 1
H94A_1 H 0.5556 0.4516 0.3955 0.047 Uiso 0.679(5) 1 calc R U P A 1
H94B_1 H 0.5436 0.3140 0.3908 0.047 Uiso 0.679(5) 1 calc R U P A 1
O2_1 O 0.61375(14) 0.3472(4) 0.40456(11) 0.0392(8) Uani 0.679(5) 1 d D U P A 1
C95_1 C 0.6121(2) 0.3696(5) 0.44125(12) 0.0513(11) Uani 0.679(5) 1 d D U P A 1
H95A_1 H 0.6096 0.4545 0.4453 0.077 Uiso 0.679(5) 1 calc R U P A 1
H95B_1 H 0.6422 0.3395 0.4527 0.077 Uiso 0.679(5) 1 calc R U P A 1
H95C_1 H 0.5833 0.3301 0.4513 0.077 Uiso 0.679(5) 1 calc R U P A 1
C93_2 C 0.5866(6) 0.3895(12) 0.3560(3) 0.0448(14) Uani 0.321(5) 1 d D U P A -1
H93A_2 H 0.5531 0.4074 0.3469 0.054 Uiso 0.321(5) 1 calc R U P A -1
H93B_2 H 0.6087 0.4532 0.3479 0.054 Uiso 0.321(5) 1 calc R U P A -1
C94_2 C 0.5855(5) 0.3925(12) 0.3963(3) 0.0454(13) Uani 0.321(5) 1 d D U P A -1
H94A_2 H 0.5792 0.4735 0.4048 0.054 Uiso 0.321(5) 1 calc R U P A -1
H94B_2 H 0.5591 0.3403 0.4052 0.054 Uiso 0.321(5) 1 calc R U P A -1
O2_2 O 0.6326(3) 0.3528(10) 0.4083(3) 0.0445(13) Uani 0.321(5) 1 d D U P A -1
C95_2 C 0.6406(4) 0.3745(10) 0.4449(2) 0.0461(15) Uani 0.321(5) 1 d D U P A -1
H95A_2 H 0.6346 0.4579 0.4499 0.069 Uiso 0.321(5) 1 calc R U P A -1
H95B_2 H 0.6747 0.3545 0.4514 0.069 Uiso 0.321(5) 1 calc R U P A -1
H95C_2 H 0.6179 0.3261 0.4588 0.069 Uiso 0.321(5) 1 calc R U P A -1
C96 C 0.71675(11) 0.1327(4) 0.44518(9) 0.0650(10) Uani 1 1 d . U . . .
H96A H 0.7324 0.0565 0.4500 0.098 Uiso 1 1 calc R U . . .
H96B H 0.7107 0.1734 0.4676 0.098 Uiso 1 1 calc R U . . .
H96C H 0.7386 0.1807 0.4305 0.098 Uiso 1 1 calc R U . . .
O3 O 0.67115(7) 0.1146(2) 0.42689(5) 0.0596(6) Uani 1 1 d . U . . .
C97 C 0.63854(11) 0.0454(3) 0.44431(8) 0.0497(7) Uani 1 1 d . U . . .
H97A H 0.6318 0.0812 0.4677 0.060 Uiso 1 1 calc R U . . .
H97B H 0.6540 -0.0324 0.4486 0.060 Uiso 1 1 calc R U . . .
C98 C 0.59211(12) 0.0279(3) 0.42564(9) 0.0589(8) Uani 1 1 d . U . . .
H98A H 0.5850 -0.0575 0.4247 0.071 Uiso 1 1 calc R U . A 1
H98B H 0.5655 0.0658 0.4393 0.071 Uiso 1 1 calc R U . A 1
O4_3 O 0.59109(18) 0.0725(4) 0.39129(11) 0.0500(10) Uani 0.679(5) 1 d . U P A 1
C99_3 C 0.54727(19) 0.0450(5) 0.37188(13) 0.0480(11) Uani 0.679(5) 1 d . U P A
1
H99A_3 H 0.5212 0.0231 0.3884 0.072 Uiso 0.679(5) 1 calc R U P A 1
H99B_3 H 0.5537 -0.0209 0.3558 0.072 Uiso 0.679(5) 1 calc R U P A 1
H99C_3 H 0.5368 0.1138 0.3581 0.072 Uiso 0.679(5) 1 calc R U P A 1
O4_4 O 0.5818(4) 0.1080(10) 0.4004(3) 0.0505(15) Uani 0.321(5) 1 d . U P A -1
C99_4 C 0.5341(4) 0.0954(12) 0.3830(3) 0.0539(17) Uani 0.321(5) 1 d . U P A -1
H99A_4 H 0.5262 0.1677 0.3699 0.081 Uiso 0.321(5) 1 calc R U P A -1
H99B_4 H 0.5088 0.0810 0.4008 0.081 Uiso 0.321(5) 1 calc R U P A -1
H99C_4 H 0.5352 0.0290 0.3664 0.081 Uiso 0.321(5) 1 calc R U P A -1
C1_5 C 0.7182(2) 0.4043(5) 0.37134(16) 0.0577(11) Uani 0.679(5) 1 d D U P A 1
H1A_5 H 0.7516 0.4224 0.3800 0.087 Uiso 0.679(5) 1 calc R U P A 1
H1B_5 H 0.6940 0.4406 0.3870 0.087 Uiso 0.679(5) 1 calc R U P A 1
H1C_5 H 0.7138 0.4354 0.3473 0.087 Uiso 0.679(5) 1 calc R U P A 1
O5_5 O 0.71125(15) 0.2816(4) 0.37097(13) 0.0457(9) Uani 0.679(5) 1 d D U P A 1
C2_5 C 0.7427(2) 0.2255(6) 0.34678(17) 0.0584(11) Uani 0.679(5) 1 d D U P A 1
H2A_5 H 0.7776 0.2396 0.3535 0.070 Uiso 0.679(5) 1 calc R U P A 1
H2B_5 H 0.7369 0.2567 0.3226 0.070 Uiso 0.679(5) 1 calc R U P A 1
C3_5 C 0.7315(2) 0.0964(6) 0.34781(16) 0.0569(10) Uani 0.679(5) 1 d D U P A 1
H3A_5 H 0.7507 0.0544 0.3296 0.068 Uiso 0.679(5) 1 calc R U P A 1
H3B_5 H 0.7403 0.0635 0.3714 0.068 Uiso 0.679(5) 1 calc R U P A 1
O6_5 O 0.68121(16) 0.0834(5) 0.34117(16) 0.0536(9) Uani 0.679(5) 1 d D U P A 1
C4_5 C 0.6660(2) -0.0356(5) 0.33653(16) 0.0659(12) Uani 0.679(5) 1 d D U P A 1
H4A_5 H 0.6846 -0.0712 0.3172 0.099 Uiso 0.679(5) 1 calc R U P A 1
H4B_5 H 0.6307 -0.0380 0.3308 0.099 Uiso 0.679(5) 1 calc R U P A 1
H4C_5 H 0.6724 -0.0795 0.3585 0.099 Uiso 0.679(5) 1 calc R U P A 1
C1_6 C 0.7384(4) 0.3574(10) 0.3706(3) 0.0583(15) Uani 0.321(5) 1 d D U P A -1
H1A_6 H 0.7464 0.3836 0.3466 0.087 Uiso 0.321(5) 1 calc R U P A -1
H1B_6 H 0.7684 0.3585 0.3854 0.087 Uiso 0.321(5) 1 calc R U P A -1
H1C_6 H 0.7138 0.4104 0.3807 0.087 Uiso 0.321(5) 1 calc R U P A -1
O5_6 O 0.7197(4) 0.2443(9) 0.3692(3) 0.0532(13) Uani 0.321(5) 1 d D U P A -1
C2_6 C 0.7369(4) 0.1750(11) 0.3402(3) 0.0524(13) Uani 0.321(5) 1 d D U P A -1
H2A_6 H 0.7734 0.1708 0.3412 0.063 Uiso 0.321(5) 1 calc R U P A -1
H2B_6 H 0.7271 0.2130 0.3176 0.063 Uiso 0.321(5) 1 calc R U P A -1
C3_6 C 0.7162(5) 0.0548(10) 0.3416(4) 0.0562(14) Uani 0.321(5) 1 d D U P A -1
H3A_6 H 0.7257 0.0091 0.3204 0.067 Uiso 0.321(5) 1 calc R U P A -1
H3B_6 H 0.7280 0.0129 0.3630 0.067 Uiso 0.321(5) 1 calc R U P A -1
O6_6 O 0.6642(4) 0.0705(10) 0.3424(4) 0.0544(14) Uani 0.321(5) 1 d D U P A -1
C4_6 C 0.6394(5) -0.0420(10) 0.3422(3) 0.0583(16) Uani 0.321(5) 1 d D U P A -1
H4A_6 H 0.6038 -0.0298 0.3442 0.087 Uiso 0.321(5) 1 calc R U P A -1
H4B_6 H 0.6513 -0.0893 0.3623 0.087 Uiso 0.321(5) 1 calc R U P A -1
H4C_6 H 0.6464 -0.0833 0.3200 0.087 Uiso 0.321(5) 1 calc R U P A -1
Li2 Li 0.12997(15) 0.4347(4) 0.37595(11) 0.0322(9) Uani 1 1 d . . . . .
C104 C 0.09225(9) 0.5160(2) 0.44898(6) 0.0333(5) Uani 1 1 d . U . . .
H04A H 0.0612 0.5311 0.4612 0.050 Uiso 1 1 calc R U . . .
H04B H 0.1160 0.5785 0.4547 0.050 Uiso 1 1 calc R U . . .
H04C H 0.1057 0.4400 0.4567 0.050 Uiso 1 1 calc R U . . .
O7 O 0.08340(6) 0.51353(14) 0.41198(4) 0.0288(4) Uani 1 1 d . U . . .
C105 C 0.06252(9) 0.6215(2) 0.39961(6) 0.0298(5) Uani 1 1 d . U . . .
H05A H 0.0841 0.6884 0.4063 0.036 Uiso 1 1 calc R U . . .
H05B H 0.0297 0.6341 0.4102 0.036 Uiso 1 1 calc R U . . .
C106 C 0.05798(10) 0.6125(2) 0.36011(7) 0.0369(6) Uani 1 1 d . U . . .
H06A H 0.0334 0.5514 0.3536 0.044 Uiso 1 1 calc R U . . .
H06B H 0.0468 0.6885 0.3501 0.044 Uiso 1 1 calc R U . . .
O8 O 0.10528(7) 0.58216(16) 0.34621(5) 0.0418(4) Uani 1 1 d . U . . .
C107 C 0.10844(16) 0.6085(3) 0.31002(8) 0.0677(10) Uani 1 1 d . U . . .
H07A H 0.1051 0.6936 0.3066 0.102 Uiso 1 1 calc R U . . .
H07B H 0.0819 0.5679 0.2970 0.102 Uiso 1 1 calc R U . . .
H07C H 0.1405 0.5824 0.3012 0.102 Uiso 1 1 calc R U . . .
C108 C 0.02870(9) 0.2918(2) 0.37548(7) 0.0382(6) Uani 1 1 d . U . . .
H08A H 0.0007 0.2947 0.3588 0.057 Uiso 1 1 calc R U . . .
H08B H 0.0229 0.3461 0.3952 0.057 Uiso 1 1 calc R U . . .
H08C H 0.0324 0.2116 0.3847 0.057 Uiso 1 1 calc R U . . .
O9 O 0.07242(6) 0.32511(15) 0.35772(4) 0.0336(4) Uani 1 1 d . U . . .
C109 C 0.08622(10) 0.2433(2) 0.33174(7) 0.0377(6) Uani 1 1 d . U . . .
H09A H 0.0586 0.2319 0.3146 0.045 Uiso 1 1 calc R U . . .
H09B H 0.0935 0.1665 0.3431 0.045 Uiso 1 1 calc R U . . .
C110 C 0.13023(10) 0.2852(3) 0.31284(7) 0.0412(6) Uani 1 1 d . U . . .
H10A H 0.1452 0.2188 0.2999 0.049 Uiso 1 1 calc R U . . .
H10B H 0.1202 0.3457 0.2953 0.049 Uiso 1 1 calc R U . . .
O10 O 0.16510(7) 0.33309(18) 0.33632(5) 0.0451(5) Uani 1 1 d . U . . .
C111 C 0.20940(11) 0.3648(3) 0.31881(9) 0.0591(9) Uani 1 1 d . U . . .
H11A H 0.2230 0.2955 0.3069 0.089 Uiso 1 1 calc R U . . .
H11B H 0.2334 0.3946 0.3362 0.089 Uiso 1 1 calc R U . . .
H11C H 0.2022 0.4260 0.3012 0.089 Uiso 1 1 calc R U . . .
C112 C 0.20227(12) 0.6422(3) 0.39139(10) 0.0558(8) Uani 1 1 d . U . . .
H12D H 0.2375 0.6620 0.3915 0.084 Uiso 1 1 calc R U . . .
H12E H 0.1869 0.6746 0.4126 0.084 Uiso 1 1 calc R U . . .
H12F H 0.1863 0.6756 0.3702 0.084 Uiso 1 1 calc R U . . .
O11 O 0.19670(7) 0.51940(18) 0.39111(6) 0.0491(5) Uani 1 1 d . U . . .
C113 C 0.22056(11) 0.4661(3) 0.42101(9) 0.0531(7) Uani 1 1 d . U . . .
H13D H 0.2066 0.4974 0.4432 0.064 Uiso 1 1 calc R U . . .
H13E H 0.2563 0.4838 0.4209 0.064 Uiso 1 1 calc R U . . .
C114 C 0.21249(11) 0.3364(3) 0.41888(9) 0.0545(7) Uani 1 1 d . U . . .
H14A H 0.2283 0.3042 0.3974 0.065 Uiso 1 1 calc R U . . .
H14B H 0.2272 0.2972 0.4400 0.065 Uiso 1 1 calc R U . . .
O12 O 0.16057(7) 0.31615(17) 0.41740(5) 0.0421(4) Uani 1 1 d . U . . .
C115 C 0.15037(12) 0.1943(3) 0.41533(8) 0.0475(7) Uani 1 1 d . U . . .
H15A H 0.1635 0.1549 0.4366 0.071 Uiso 1 1 calc R U . . .
H15B H 0.1659 0.1613 0.3942 0.071 Uiso 1 1 calc R U . . .
H15C H 0.1146 0.1821 0.4138 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.442(4) . ?
B1 C26 1.592(3) . ?
B1 C1 1.613(4) . ?
C1 N1 1.505(3) . ?
C1 C6 1.570(4) . ?
C1 H1 1.0000 . ?
N1 C9 1.436(3) . ?
N1 C2 1.494(3) . ?
C2 C4 1.524(4) . ?
C2 C3 1.528(4) . ?
C2 C5 1.535(4) . ?
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 1.536(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.519(4) . ?
C6 C7 1.530(4) . ?
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 1.420(4) . ?
C9 C10 1.431(3) . ?
C10 C14 1.393(4) . ?
C10 C11 1.526(4) . ?
C11 C13 1.532(4) . ?
C11 C12 1.541(4) . ?
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(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(4) . ?
C18 C20 1.529(4) . ?
C18 C19 1.540(4) . ?
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 N3 1.453(3) . ?
C21 N2 1.467(3) . ?
N2 C24 1.404(3) . ?
N2 C22 1.468(4) . ?
C22 C23 1.522(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N3 1.471(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N3 C33 1.433(3) . ?
C24 C25 1.409(4) . ?
C24 C31 1.420(3) . ?
C25 C27 1.398(3) . ?
C25 C26 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.384(4) . ?
C28 C29 1.512(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.509(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.404(4) . ?
C33 C34 1.408(4) . ?
C34 C36 1.390(4) . ?
C34 C35 1.504(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C39 1.383(4) . ?
C37 C38 1.515(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.503(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B2 C71 1.435(3) . ?
B2 C76 1.606(3) . ?
B2 C51 1.615(3) . ?
C51 N4 1.500(3) . ?
C51 C56 1.564(3) . ?
C51 H51 1.0000 . ?
N4 C59 1.438(3) . ?
N4 C52 1.496(3) . ?
C52 C53 1.518(3) . ?
C52 C55 1.536(4) . ?
C52 C54 1.539(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.520(3) . ?
C56 C57 1.527(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C67 1.412(3) . ?
C59 C60 1.429(3) . ?
C60 C64 1.395(3) . ?
C60 C61 1.521(3) . ?
C61 C63 1.536(3) . ?
C61 C62 1.537(3) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.377(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.524(3) . ?
C68 C69 1.530(4) . ?
C68 C70 1.538(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N6 1.451(3) . ?
C71 N5 1.460(3) . ?
N5 C74 1.395(3) . ?
N5 C72 1.449(3) . ?
C72 C73 1.457(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 N6 1.479(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
N6 C83 1.422(3) . ?
C74 C75 1.412(3) . ?
C74 C81 1.425(3) . ?
C75 C77 1.402(4) . ?
C75 C76 1.518(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.392(4) . ?
C77 H77 0.9500 . ?
C78 C80 1.376(4) . ?
C78 C79 1.517(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.379(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.511(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C90 1.405(4) . ?
C83 C84 1.413(4) . ?
C84 C86 1.380(4) . ?
C84 C85 1.512(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.388(4) . ?
C86 H86 0.9500 . ?
C87 C89 1.394(4) . ?
C87 C88 1.510(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.391(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.504(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
Li1 O4_3 2.069(6) . ?
Li1 O2_2 2.078(12) . ?
Li1 O5_5 2.088(6) . ?
Li1 O1 2.092(4) . ?
Li1 O2_1 2.101(6) . ?
Li1 O6_6 2.113(13) . ?
Li1 O3 2.117(5) . ?
Li1 O4_4 2.122(11) . ?
Li1 O5_6 2.162(12) . ?
Li1 O6_5 2.219(7) . ?
C92 O1 1.411(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O1 C93_1 1.415(6) . ?
O1 C93_2 1.480(12) . ?
C93_1 C94_1 1.501(7) . ?
C93_1 C94_2 1.842(12) . ?
C93_1 H93A_1 0.9900 . ?
C93_1 H93B_1 0.9900 . ?
C94_1 C94_2 0.612(11) . ?
C94_1 C93_2 1.266(15) . ?
C94_1 O2_1 1.429(5) . ?
C94_1 O2_2 1.928(10) . ?
C94_1 H94A_1 0.9900 . ?
C94_1 H94B_1 0.9900 . ?
O2_1 O2_2 0.533(9) . ?
O2_1 C94_2 0.971(13) . ?
O2_1 C95_1 1.408(5) . ?
O2_1 C95_2 1.707(11) . ?
C95_1 C95_2 0.784(10) . ?
C95_1 O2_2 1.381(12) . ?
C95_1 C94_2 1.853(12) . ?
C95_1 H95A_1 0.9800 . ?
C95_1 H95B_1 0.9800 . ?
C95_1 H95C_1 0.9800 . ?
C93_2 C94_2 1.520(12) . ?
C93_2 H93A_2 0.9900 . ?
C93_2 H93B_2 0.9900 . ?
C94_2 O2_2 1.424(11) . ?
C94_2 H94A_2 0.9900 . ?
C94_2 H94B_2 0.9900 . ?
O2_2 C95_2 1.416(10) . ?
C95_2 H95A_2 0.9800 . ?
C95_2 H95B_2 0.9800 . ?
C95_2 H95C_2 0.9800 . ?
C96 O3 1.422(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O3 C97 1.359(3) . ?
C97 C98 1.448(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O4_4 1.343(11) . ?
C98 O4_3 1.392(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O4_3 O4_4 0.590(11) . ?
O4_3 C99_3 1.422(6) . ?
O4_3 C99_4 1.592(13) . ?
C99_3 C99_4 0.797(13) . ?
C99_3 O4_4 1.588(12) . ?
C99_3 H99A_3 0.9800 . ?
C99_3 H99B_3 0.9800 . ?
C99_3 H99C_3 0.9800 . ?
O4_4 C99_4 1.448(13) . ?
C99_4 H99A_4 0.9800 . ?
C99_4 H99B_4 0.9800 . ?
C99_4 H99C_4 0.9800 . ?
C1_5 C1_6 0.766(11) . ?
C1_5 O5_5 1.407(6) . ?
C1_5 O5_6 1.820(11) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
O5_5 C1_6 1.133(12) . ?
O5_5 C2_5 1.409(6) . ?
O5_5 C2_6 1.822(12) . ?
C2_5 C2_6 0.643(10) . ?
C2_5 O5_6 1.078(13) . ?
C2_5 C3_5 1.498(8) . ?
C2_5 C1_6 1.752(13) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C3_6 0.670(10) . ?
C3_5 C2_6 0.950(12) . ?
C3_5 O6_5 1.389(6) . ?
C3_5 O6_6 1.854(11) . ?
C3_5 O5_6 1.894(11) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
O6_5 C3_6 1.001(13) . ?
O6_5 C4_5 1.424(7) . ?
O6_5 C4_6 1.821(13) . ?
O6_5 C2_6 1.834(12) . ?
C4_5 C4_6 0.758(11) . ?
C4_5 O6_6 1.227(14) . ?
C4_5 C3_6 1.711(14) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 O5_6 1.382(12) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
O5_6 C2_6 1.431(12) . ?
C2_6 C3_6 1.479(13) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 O6_6 1.419(12) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
O6_6 C4_6 1.444(12) . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
Li2 O7 2.070(4) . ?
Li2 O9 2.105(4) . ?
Li2 O8 2.120(5) . ?
Li2 O11 2.120(4) . ?
Li2 O10 2.124(4) . ?
Li2 O12 2.217(5) . ?
C104 O7 1.413(3) . ?
C104 H04A 0.9800 . ?
C104 H04B 0.9800 . ?
C104 H04C 0.9800 . ?
O7 C105 1.427(3) . ?
C105 C106 1.497(3) . ?
C105 H05A 0.9900 . ?
C105 H05B 0.9900 . ?
C106 O8 1.433(3) . ?
C106 H06A 0.9900 . ?
C106 H06B 0.9900 . ?
O8 C107 1.402(3) . ?
C107 H07A 0.9800 . ?
C107 H07B 0.9800 . ?
C107 H07C 0.9800 . ?
C108 O9 1.420(3) . ?
C108 H08A 0.9800 . ?
C108 H08B 0.9800 . ?
C108 H08C 0.9800 . ?
O9 C109 1.405(3) . ?
C109 C110 1.476(4) . ?
C109 H09A 0.9900 . ?
C109 H09B 0.9900 . ?
C110 O10 1.397(3) . ?
C110 H10A 0.9900 . ?
C110 H10B 0.9900 . ?
O10 C111 1.424(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 O11 1.403(4) . ?
C112 H12D 0.9800 . ?
C112 H12E 0.9800 . ?
C112 H12F 0.9800 . ?
O11 C113 1.428(4) . ?
C113 C114 1.493(5) . ?
C113 H13D 0.9900 . ?
C113 H13E 0.9900 . ?
C114 O12 1.426(3) . ?
C114 H14A 0.9900 . ?
C114 H14B 0.9900 . ?
O12 C115 1.414(3) . ?
C115 H15A 0.9800 . ?
C115 H15B 0.9800 . ?
C115 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 B1 C26 115.9(2) . . ?
C21 B1 C1 122.4(2) . . ?
C26 B1 C1 121.7(2) . . ?
N1 C1 C6 98.93(19) . . ?
N1 C1 B1 118.7(2) . . ?
C6 C1 B1 118.4(2) . . ?
N1 C1 H1 106.6 . . ?
C6 C1 H1 106.6 . . ?
B1 C1 H1 106.6 . . ?
C9 N1 C2 117.7(2) . . ?
C9 N1 C1 126.76(19) . . ?
C2 N1 C1 106.56(19) . . ?
N1 C2 C4 112.8(2) . . ?
N1 C2 C3 112.3(2) . . ?
C4 C2 C3 108.8(3) . . ?
N1 C2 C5 101.9(2) . . ?
C4 C2 C5 110.2(2) . . ?
C3 C2 C5 110.7(3) . . ?
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 108.5(2) . . ?
C2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C8 C6 C7 107.9(2) . . ?
C8 C6 C5 112.0(2) . . ?
C7 C6 C5 110.9(2) . . ?
C8 C6 C1 112.2(2) . . ?
C7 C6 C1 112.1(2) . . ?
C5 C6 C1 101.7(2) . . ?
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 117.4(2) . . ?
C17 C9 N1 125.0(2) . . ?
C10 C9 N1 117.5(2) . . ?
C14 C10 C9 119.7(3) . . ?
C14 C10 C11 116.6(2) . . ?
C9 C10 C11 123.6(3) . . ?
C10 C11 C13 111.4(2) . . ?
C10 C11 C12 113.0(3) . . ?
C13 C11 C12 107.7(2) . . ?
C10 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
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 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C10 C14 H14 119.0 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C9 120.0(2) . . ?
C16 C17 C18 115.9(2) . . ?
C9 C17 C18 124.1(2) . . ?
C17 C18 C20 110.2(2) . . ?
C17 C18 C19 113.0(3) . . ?
C20 C18 C19 109.1(3) . . ?
C17 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
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 . . ?
B1 C21 N3 130.3(2) . . ?
B1 C21 N2 124.9(2) . . ?
N3 C21 N2 103.94(19) . . ?
C24 N2 C21 119.1(2) . . ?
C24 N2 C22 119.0(2) . . ?
C21 N2 C22 104.0(2) . . ?
N2 C22 C23 102.1(2) . . ?
N2 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
N2 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.2 . . ?
N3 C23 C22 104.3(2) . . ?
N3 C23 H23A 110.9 . . ?
C22 C23 H23A 110.9 . . ?
N3 C23 H23B 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C33 N3 C21 122.4(2) . . ?
C33 N3 C23 114.9(2) . . ?
C21 N3 C23 108.52(19) . . ?
N2 C24 C25 121.7(2) . . ?
N2 C24 C31 119.6(2) . . ?
C25 C24 C31 118.5(2) . . ?
C27 C25 C24 118.6(2) . . ?
C27 C25 C26 117.9(2) . . ?
C24 C25 C26 123.5(2) . . ?
C25 C26 B1 114.7(2) . . ?
C25 C26 H26A 108.6 . . ?
B1 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
B1 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C25 123.5(3) . . ?
C28 C27 H27 118.2 . . ?
C25 C27 H27 118.2 . . ?
C27 C28 C30 116.9(2) . . ?
C27 C28 C29 121.9(3) . . ?
C30 C28 C29 121.2(3) . . ?
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 . . ?
C28 C30 C31 122.8(2) . . ?
C28 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C24 119.6(3) . . ?
C30 C31 C32 118.0(2) . . ?
C24 C31 C32 122.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C33 C34 119.1(2) . . ?
C40 C33 N3 123.4(2) . . ?
C34 C33 N3 117.5(2) . . ?
C36 C34 C33 119.3(3) . . ?
C36 C34 C35 120.0(2) . . ?
C33 C34 C35 120.6(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 122.4(3) . . ?
C37 C36 H36 118.8 . . ?
C34 C36 H36 118.8 . . ?
C39 C37 C36 117.4(2) . . ?
C39 C37 C38 121.1(3) . . ?
C36 C37 C38 121.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 122.6(3) . . ?
C37 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C33 119.0(2) . . ?
C39 C40 C41 119.4(3) . . ?
C33 C40 C41 121.6(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C71 B2 C76 115.1(2) . . ?
C71 B2 C51 121.0(2) . . ?
C76 B2 C51 123.86(19) . . ?
N4 C51 C56 99.41(16) . . ?
N4 C51 B2 119.96(18) . . ?
C56 C51 B2 117.26(19) . . ?
N4 C51 H51 106.4 . . ?
C56 C51 H51 106.4 . . ?
B2 C51 H51 106.4 . . ?
C59 N4 C52 117.51(17) . . ?
C59 N4 C51 126.84(17) . . ?
C52 N4 C51 106.76(17) . . ?
N4 C52 C53 113.28(19) . . ?
N4 C52 C55 102.30(18) . . ?
C53 C52 C55 111.6(2) . . ?
N4 C52 C54 112.7(2) . . ?
C53 C52 C54 106.9(2) . . ?
C55 C52 C54 110.1(2) . . ?
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 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 C56 108.14(19) . . ?
C52 C55 H55A 110.1 . . ?
C56 C55 H55A 110.1 . . ?
C52 C55 H55B 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
C58 C56 C57 108.2(2) . . ?
C58 C56 C55 110.7(2) . . ?
C57 C56 C55 110.6(2) . . ?
C58 C56 C51 112.38(19) . . ?
C57 C56 C51 113.04(19) . . ?
C55 C56 C51 101.84(19) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C67 C59 C60 118.0(2) . . ?
C67 C59 N4 125.1(2) . . ?
C60 C59 N4 116.8(2) . . ?
C64 C60 C59 119.2(2) . . ?
C64 C60 C61 117.2(2) . . ?
C59 C60 C61 123.6(2) . . ?
C60 C61 C63 113.2(2) . . ?
C60 C61 C62 111.14(19) . . ?
C63 C61 C62 108.21(19) . . ?
C60 C61 H61 108.0 . . ?
C63 C61 H61 108.0 . . ?
C62 C61 H61 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C60 122.4(2) . . ?
C65 C64 H64 118.8 . . ?
C60 C64 H64 118.8 . . ?
C64 C65 C66 118.3(2) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C65 C66 C67 122.1(2) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C59 119.7(2) . . ?
C66 C67 C68 116.1(2) . . ?
C59 C67 C68 124.2(2) . . ?
C67 C68 C69 110.6(2) . . ?
C67 C68 C70 112.4(2) . . ?
C69 C68 C70 109.8(2) . . ?
C67 C68 H68 107.9 . . ?
C69 C68 H68 107.9 . . ?
C70 C68 H68 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
B2 C71 N6 130.5(2) . . ?
B2 C71 N5 124.8(2) . . ?
N6 C71 N5 104.16(18) . . ?
C74 N5 C72 119.9(2) . . ?
C74 N5 C71 120.35(19) . . ?
C72 N5 C71 105.7(2) . . ?
N5 C72 C73 106.5(2) . . ?
N5 C72 H72A 110.4 . . ?
C73 C72 H72A 110.4 . . ?
N5 C72 H72B 110.4 . . ?
C73 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
C72 C73 N6 106.5(2) . . ?
C72 C73 H73A 110.4 . . ?
N6 C73 H73A 110.4 . . ?
C72 C73 H73B 110.4 . . ?
N6 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
C83 N6 C71 124.1(2) . . ?
C83 N6 C73 113.6(2) . . ?
C71 N6 C73 106.2(2) . . ?
N5 C74 C75 121.2(2) . . ?
N5 C74 C81 119.5(2) . . ?
C75 C74 C81 119.3(2) . . ?
C77 C75 C74 117.5(2) . . ?
C77 C75 C76 119.5(2) . . ?
C74 C75 C76 123.0(2) . . ?
C75 C76 B2 115.26(19) . . ?
C75 C76 H76A 108.5 . . ?
B2 C76 H76A 108.5 . . ?
C75 C76 H76B 108.5 . . ?
B2 C76 H76B 108.5 . . ?
H76A C76 H76B 107.5 . . ?
C78 C77 C75 123.5(3) . . ?
C78 C77 H77 118.3 . . ?
C75 C77 H77 118.3 . . ?
C80 C78 C77 117.2(3) . . ?
C80 C78 C79 120.8(3) . . ?
C77 C78 C79 122.0(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 C81 122.7(3) . . ?
C78 C80 H80 118.6 . . ?
C81 C80 H80 118.6 . . ?
C80 C81 C74 119.4(3) . . ?
C80 C81 C82 119.0(3) . . ?
C74 C81 C82 121.3(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C90 C83 C84 118.5(3) . . ?
C90 C83 N6 125.0(2) . . ?
C84 C83 N6 116.4(2) . . ?
C86 C84 C83 120.4(3) . . ?
C86 C84 C85 119.4(3) . . ?
C83 C84 C85 120.1(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 C87 122.0(3) . . ?
C84 C86 H86 119.0 . . ?
C87 C86 H86 119.0 . . ?
C86 C87 C89 117.0(3) . . ?
C86 C87 C88 122.0(3) . . ?
C89 C87 C88 121.0(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C87 123.0(3) . . ?
C90 C89 H89 118.5 . . ?
C87 C89 H89 118.5 . . ?
C89 C90 C83 118.9(2) . . ?
C89 C90 C91 118.3(2) . . ?
C83 C90 C91 122.8(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4_3 Li1 O2_2 111.9(3) . . ?
O4_3 Li1 O5_5 163.1(3) . . ?
O2_2 Li1 O5_5 80.6(3) . . ?
O4_3 Li1 O1 94.7(2) . . ?
O2_2 Li1 O1 85.5(3) . . ?
O5_5 Li1 O1 97.6(2) . . ?
O4_3 Li1 O2_1 101.1(2) . . ?
O2_2 Li1 O2_1 14.6(2) . . ?
O5_5 Li1 O2_1 93.0(2) . . ?
O1 Li1 O2_1 76.08(19) . . ?
O4_3 Li1 O6_6 81.3(3) . . ?
O2_2 Li1 O6_6 165.1(5) . . ?
O5_5 Li1 O6_6 88.0(3) . . ?
O1 Li1 O6_6 86.6(4) . . ?
O2_1 Li1 O6_6 162.6(4) . . ?
O4_3 Li1 O3 76.2(2) . . ?
O2_2 Li1 O3 90.5(3) . . ?
O5_5 Li1 O3 92.9(2) . . ?
O1 Li1 O3 167.9(2) . . ?
O2_1 Li1 O3 97.7(2) . . ?
O6_6 Li1 O3 99.6(4) . . ?
O4_3 Li1 O4_4 16.1(3) . . ?
O2_2 Li1 O4_4 95.8(4) . . ?
O5_5 Li1 O4_4 168.3(4) . . ?
O1 Li1 O4_4 93.1(3) . . ?
O2_1 Li1 O4_4 85.2(3) . . ?
O6_6 Li1 O4_4 97.3(4) . . ?
O3 Li1 O4_4 76.0(3) . . ?
O4_3 Li1 O5_6 150.4(4) . . ?
O2_2 Li1 O5_6 92.3(4) . . ?
O5_5 Li1 O5_6 13.0(3) . . ?
O1 Li1 O5_6 104.3(4) . . ?
O2_1 Li1 O5_6 105.3(3) . . ?
O6_6 Li1 O5_6 77.4(4) . . ?
O3 Li1 O5_6 87.2(4) . . ?
O4_4 Li1 O5_6 161.4(5) . . ?
O4_3 Li1 O6_5 92.9(2) . . ?
O2_2 Li1 O6_5 155.0(4) . . ?
O5_5 Li1 O6_5 75.6(2) . . ?
O1 Li1 O6_5 90.5(2) . . ?
O2_1 Li1 O6_5 161.2(3) . . ?
O6_6 Li1 O6_5 12.6(3) . . ?
O3 Li1 O6_5 97.8(2) . . ?
O4_4 Li1 O6_5 109.0(4) . . ?
O5_6 Li1 O6_5 64.9(3) . . ?
O1 C92 H92A 109.5 . . ?
O1 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O1 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C92 O1 C93_1 107.5(3) . . ?
C92 O1 C93_2 117.6(6) . . ?
C93_1 O1 C93_2 14.8(5) . . ?
C92 O1 Li1 127.1(2) . . ?
C93_1 O1 Li1 117.4(3) . . ?
C93_2 O1 Li1 103.1(5) . . ?
O1 C93_1 C94_1 104.0(4) . . ?
O1 C93_1 C94_2 102.3(5) . . ?
C94_1 C93_1 C94_2 17.6(4) . . ?
O1 C93_1 H93A_1 111.0 . . ?
C94_1 C93_1 H93A_1 111.0 . . ?
C94_2 C93_1 H93A_1 126.5 . . ?
O1 C93_1 H93B_1 111.0 . . ?
C94_1 C93_1 H93B_1 111.0 . . ?
C94_2 C93_1 H93B_1 95.9 . . ?
H93A_1 C93_1 H93B_1 109.0 . . ?
C94_2 C94_1 C93_2 102.3(16) . . ?
C94_2 C94_1 O2_1 32.6(14) . . ?
C93_2 C94_1 O2_1 97.0(7) . . ?
C94_2 C94_1 C93_1 114.6(13) . . ?
C93_2 C94_1 C93_1 12.4(9) . . ?
O2_1 C94_1 C93_1 108.1(4) . . ?
C94_2 C94_1 O2_2 29.0(13) . . ?
C93_2 C94_1 O2_2 92.7(8) . . ?
O2_1 C94_1 O2_2 6.5(5) . . ?
C93_1 C94_1 O2_2 104.3(4) . . ?
C94_2 C94_1 H94A_1 78.2 . . ?
C93_2 C94_1 H94A_1 110.3 . . ?
O2_1 C94_1 H94A_1 110.1 . . ?
C93_1 C94_1 H94A_1 110.1 . . ?
O2_2 C94_1 H94A_1 107.3 . . ?
C94_2 C94_1 H94B_1 128.9 . . ?
C93_2 C94_1 H94B_1 120.4 . . ?
O2_1 C94_1 H94B_1 110.1 . . ?
C93_1 C94_1 H94B_1 110.1 . . ?
O2_2 C94_1 H94B_1 116.6 . . ?
H94A_1 C94_1 H94B_1 108.4 . . ?
O2_2 O2_1 C94_2 141(2) . . ?
O2_2 O2_1 C95_1 76.1(14) . . ?
C94_2 O2_1 C95_1 100.7(7) . . ?
O2_2 O2_1 C94_1 155.9(18) . . ?
C94_2 O2_1 C94_1 19.9(8) . . ?
C95_1 O2_1 C94_1 112.8(4) . . ?
O2_2 O2_1 C95_2 49.1(13) . . ?
C94_2 O2_1 C95_2 121.0(9) . . ?
C95_1 O2_1 C95_2 27.0(4) . . ?
C94_1 O2_1 C95_2 137.2(5) . . ?
O2_2 O2_1 Li1 80.3(15) . . ?
C94_2 O2_1 Li1 126.9(8) . . ?
C95_1 O2_1 Li1 126.2(3) . . ?
C94_1 O2_1 Li1 108.4(3) . . ?
C95_2 O2_1 Li1 111.7(4) . . ?
C95_2 C95_1 O2_2 76.3(9) . . ?
C95_2 C95_1 O2_1 98.2(9) . . ?
O2_2 C95_1 O2_1 22.0(4) . . ?
C95_2 C95_1 C94_2 121.5(10) . . ?
O2_2 C95_1 C94_2 49.7(4) . . ?
O2_1 C95_1 C94_2 31.0(4) . . ?
C95_2 C95_1 H95A_1 88.4 . . ?
O2_2 C95_1 H95A_1 107.8 . . ?
O2_1 C95_1 H95A_1 109.5 . . ?
C94_2 C95_1 H95A_1 88.7 . . ?
C95_2 C95_1 H95B_1 30.1 . . ?
O2_2 C95_1 H95B_1 90.3 . . ?
O2_1 C95_1 H95B_1 109.5 . . ?
C94_2 C95_1 H95B_1 139.9 . . ?
H95A_1 C95_1 H95B_1 109.5 . . ?
C95_2 C95_1 H95C_1 138.6 . . ?
O2_2 C95_1 H95C_1 128.1 . . ?
O2_1 C95_1 H95C_1 109.5 . . ?
C94_2 C95_1 H95C_1 96.7 . . ?
H95A_1 C95_1 H95C_1 109.5 . . ?
H95B_1 C95_1 H95C_1 109.5 . . ?
C94_1 C93_2 O1 113.4(11) . . ?
C94_1 C93_2 C94_2 23.2(5) . . ?
O1 C93_2 C94_2 116.5(9) . . ?
C94_1 C93_2 H93A_2 88.7 . . ?
O1 C93_2 H93A_2 108.2 . . ?
C94_2 C93_2 H93A_2 108.2 . . ?
C94_1 C93_2 H93B_2 127.7 . . ?
O1 C93_2 H93B_2 108.2 . . ?
C94_2 C93_2 H93B_2 108.2 . . ?
H93A_2 C93_2 H93B_2 107.3 . . ?
C94_1 C94_2 O2_1 128(2) . . ?
C94_1 C94_2 O2_2 138.9(18) . . ?
O2_1 C94_2 O2_2 13.7(7) . . ?
C94_1 C94_2 C93_2 54.5(13) . . ?
O2_1 C94_2 C93_2 106.4(10) . . ?
O2_2 C94_2 C93_2 106.3(9) . . ?
C94_1 C94_2 C93_1 47.8(10) . . ?
O2_1 C94_2 C93_1 111.1(9) . . ?
O2_2 C94_2 C93_1 112.1(8) . . ?
C93_2 C94_2 C93_1 6.8(8) . . ?
C94_1 C94_2 C95_1 141.7(17) . . ?
O2_1 C94_2 C95_1 48.3(6) . . ?
O2_2 C94_2 C95_1 47.7(5) . . ?
C93_2 C94_2 C95_1 154.0(9) . . ?
C93_1 C94_2 C95_1 159.4(8) . . ?
C94_1 C94_2 H94A_2 110.4 . . ?
O2_1 C94_2 H94A_2 121.8 . . ?
O2_2 C94_2 H94A_2 110.5 . . ?
C93_2 C94_2 H94A_2 110.5 . . ?
C93_1 C94_2 H94A_2 110.5 . . ?
C95_1 C94_2 H94A_2 84.4 . . ?
C94_1 C94_2 H94B_2 58.9 . . ?
O2_1 C94_2 H94B_2 98.2 . . ?
O2_2 C94_2 H94B_2 110.5 . . ?
C93_2 C94_2 H94B_2 110.5 . . ?
C93_1 C94_2 H94B_2 104.5 . . ?
C95_1 C94_2 H94B_2 83.1 . . ?
H94A_2 C94_2 H94B_2 108.7 . . ?
O2_1 O2_2 C95_1 81.9(14) . . ?
O2_1 O2_2 C95_2 114.4(17) . . ?
C95_1 O2_2 C95_2 32.5(5) . . ?
O2_1 O2_2 C94_2 25.6(15) . . ?
C95_1 O2_2 C94_2 82.7(7) . . ?
C95_2 O2_2 C94_2 112.3(8) . . ?
O2_1 O2_2 C94_1 17.6(13) . . ?
C95_1 O2_2 C94_1 89.6(6) . . ?
C95_2 O2_2 C94_1 121.0(7) . . ?
C94_2 O2_2 C94_1 12.0(6) . . ?
O2_1 O2_2 Li1 85.1(15) . . ?
C95_1 O2_2 Li1 129.7(8) . . ?
C95_2 O2_2 Li1 128.4(7) . . ?
C94_2 O2_2 Li1 104.3(7) . . ?
C94_1 O2_2 Li1 92.2(4) . . ?
C95_1 C95_2 O2_2 71.2(9) . . ?
C95_1 C95_2 O2_1 54.7(7) . . ?
O2_2 C95_2 O2_1 16.5(4) . . ?
C95_1 C95_2 H95A_2 86.5 . . ?
O2_2 C95_2 H95A_2 109.5 . . ?
O2_1 C95_2 H95A_2 106.2 . . ?
C95_1 C95_2 H95B_2 161.9 . . ?
O2_2 C95_2 H95B_2 109.5 . . ?
O2_1 C95_2 H95B_2 124.7 . . ?
H95A_2 C95_2 H95B_2 109.5 . . ?
C95_1 C95_2 H95C_2 55.4 . . ?
O2_2 C95_2 H95C_2 109.5 . . ?
O2_1 C95_2 H95C_2 96.4 . . ?
H95A_2 C95_2 H95C_2 109.5 . . ?
H95B_2 C95_2 H95C_2 109.5 . . ?
O3 C96 H96A 109.5 . . ?
O3 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O3 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 O3 C96 114.5(2) . . ?
C97 O3 Li1 116.07(19) . . ?
C96 O3 Li1 128.8(2) . . ?
O3 C97 C98 114.3(2) . . ?
O3 C97 H97A 108.7 . . ?
C98 C97 H97A 108.7 . . ?
O3 C97 H97B 108.7 . . ?
C98 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
O4_4 C98 O4_3 24.9(5) . . ?
O4_4 C98 C97 115.1(5) . . ?
O4_3 C98 C97 114.2(3) . . ?
O4_4 C98 H98A 126.8 . . ?
O4_3 C98 H98A 108.7 . . ?
C97 C98 H98A 108.7 . . ?
O4_4 C98 H98B 85.8 . . ?
O4_3 C98 H98B 108.7 . . ?
C97 C98 H98B 108.7 . . ?
H98A C98 H98B 107.6 . . ?
O4_4 O4_3 C98 73.0(14) . . ?
O4_4 O4_3 C99_3 95.2(15) . . ?
C98 O4_3 C99_3 114.0(4) . . ?
O4_4 O4_3 C99_4 65.3(15) . . ?
C98 O4_3 C99_4 104.5(5) . . ?
C99_3 O4_3 C99_4 30.0(5) . . ?
O4_4 O4_3 Li1 87.1(14) . . ?
C98 O4_3 Li1 115.5(3) . . ?
C99_3 O4_3 Li1 128.8(3) . . ?
C99_4 O4_3 Li1 121.4(5) . . ?
C99_4 C99_3 O4_3 86.9(10) . . ?
C99_4 C99_3 O4_4 65.3(9) . . ?
O4_3 C99_3 O4_4 21.7(4) . . ?
C99_4 C99_3 H99A_3 61.2 . . ?
O4_3 C99_3 H99A_3 109.5 . . ?
O4_4 C99_3 H99A_3 96.1 . . ?
C99_4 C99_3 H99B_3 163.5 . . ?
O4_3 C99_3 H99B_3 109.5 . . ?
O4_4 C99_3 H99B_3 131.1 . . ?
H99A_3 C99_3 H99B_3 109.5 . . ?
C99_4 C99_3 H99C_3 65.0 . . ?
O4_3 C99_3 H99C_3 109.5 . . ?
O4_4 C99_3 H99C_3 99.5 . . ?
H99A_3 C99_3 H99C_3 109.5 . . ?
H99B_3 C99_3 H99C_3 109.5 . . ?
O4_3 O4_4 C98 82.1(15) . . ?
O4_3 O4_4 C99_4 93.0(16) . . ?
C98 O4_4 C99_4 115.6(8) . . ?
O4_3 O4_4 C99_3 63.1(13) . . ?
C98 O4_4 C99_3 106.9(8) . . ?
C99_4 O4_4 C99_3 30.0(6) . . ?
O4_3 O4_4 Li1 76.8(14) . . ?
C98 O4_4 Li1 114.8(7) . . ?
C99_4 O4_4 Li1 126.4(7) . . ?
C99_3 O4_4 Li1 116.0(6) . . ?
C99_3 C99_4 O4_4 84.8(12) . . ?
C99_3 C99_4 O4_3 63.1(9) . . ?
O4_4 C99_4 O4_3 21.7(5) . . ?
C99_3 C99_4 H99A_4 115.8 . . ?
O4_4 C99_4 H99A_4 109.5 . . ?
O4_3 C99_4 H99A_4 116.2 . . ?
C99_3 C99_4 H99B_4 124.2 . . ?
O4_4 C99_4 H99B_4 109.5 . . ?
O4_3 C99_4 H99B_4 121.6 . . ?
H99A_4 C99_4 H99B_4 109.5 . . ?
C99_3 C99_4 H99C_4 25.1 . . ?
O4_4 C99_4 H99C_4 109.5 . . ?
O4_3 C99_4 H99C_4 87.9 . . ?
H99A_4 C99_4 H99C_4 109.5 . . ?
H99B_4 C99_4 H99C_4 109.5 . . ?
C1_6 C1_5 O5_5 53.5(9) . . ?
C1_6 C1_5 O5_6 44.5(9) . . ?
O5_5 C1_5 O5_6 9.2(5) . . ?
C1_6 C1_5 H1A_5 59.9 . . ?
O5_5 C1_5 H1A_5 109.5 . . ?
O5_6 C1_5 H1A_5 101.7 . . ?
C1_6 C1_5 H1B_5 143.3 . . ?
O5_5 C1_5 H1B_5 109.5 . . ?
O5_6 C1_5 H1B_5 117.6 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C1_6 C1_5 H1C_5 107.1 . . ?
O5_5 C1_5 H1C_5 109.5 . . ?
O5_6 C1_5 H1C_5 108.8 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_6 O5_5 C1_5 32.9(6) . . ?
C1_6 O5_5 C2_5 86.4(7) . . ?
C1_5 O5_5 C2_5 112.0(4) . . ?
C1_6 O5_5 C2_6 104.1(8) . . ?
C1_5 O5_5 C2_6 127.9(6) . . ?
C2_5 O5_5 C2_6 17.7(4) . . ?
C1_6 O5_5 Li1 156.4(7) . . ?
C1_5 O5_5 Li1 124.5(3) . . ?
C2_5 O5_5 Li1 116.0(4) . . ?
C2_6 O5_5 Li1 98.3(4) . . ?
C2_6 C2_5 O5_6 109.9(14) . . ?
C2_6 C2_5 O5_5 120.5(13) . . ?
O5_6 C2_5 O5_5 16.7(7) . . ?
C2_6 C2_5 C3_5 24.4(14) . . ?
O5_6 C2_5 C3_5 93.2(7) . . ?
O5_5 C2_5 C3_5 107.6(4) . . ?
C2_6 C2_5 C1_6 160.6(14) . . ?
O5_6 C2_5 C1_6 52.1(6) . . ?
O5_5 C2_5 C1_6 40.2(4) . . ?
C3_5 C2_5 C1_6 144.1(6) . . ?
C2_6 C2_5 H2A_5 118.0 . . ?
O5_6 C2_5 H2A_5 109.1 . . ?
O5_5 C2_5 H2A_5 110.2 . . ?
C3_5 C2_5 H2A_5 110.2 . . ?
C1_6 C2_5 H2A_5 78.4 . . ?
C2_6 C2_5 H2B_5 85.9 . . ?
O5_6 C2_5 H2B_5 124.5 . . ?
O5_5 C2_5 H2B_5 110.2 . . ?
C3_5 C2_5 H2B_5 110.2 . . ?
C1_6 C2_5 H2B_5 98.9 . . ?
H2A_5 C2_5 H2B_5 108.5 . . ?
C3_6 C3_5 C2_6 130.9(18) . . ?
C3_6 C3_5 O6_5 42.3(12) . . ?
C2_6 C3_5 O6_5 101.6(9) . . ?
C3_6 C3_5 C2_5 143.8(15) . . ?
C2_6 C3_5 C2_5 16.2(9) . . ?
O6_5 C3_5 C2_5 107.3(4) . . ?
C3_6 C3_5 O6_6 41.1(11) . . ?
C2_6 C3_5 O6_6 105.8(10) . . ?
O6_5 C3_5 O6_6 5.0(6) . . ?
C2_5 C3_5 O6_6 110.6(5) . . ?
C3_6 C3_5 O5_6 132.1(13) . . ?
C2_6 C3_5 O5_6 47.3(7) . . ?
O6_5 C3_5 O5_6 90.1(5) . . ?
C2_5 C3_5 O5_6 34.7(4) . . ?
O6_6 C3_5 O5_6 91.0(5) . . ?
C3_6 C3_5 H3A_5 75.1 . . ?
C2_6 C3_5 H3A_5 99.2 . . ?
O6_5 C3_5 H3A_5 110.3 . . ?
C2_5 C3_5 H3A_5 110.3 . . ?
O6_6 C3_5 H3A_5 111.8 . . ?
O5_6 C3_5 H3A_5 144.8 . . ?
C3_6 C3_5 H3B_5 101.0 . . ?
C2_6 C3_5 H3B_5 126.1 . . ?
O6_5 C3_5 H3B_5 110.3 . . ?
C2_5 C3_5 H3B_5 110.3 . . ?
O6_6 C3_5 H3B_5 105.3 . . ?
O5_6 C3_5 H3B_5 89.6 . . ?
H3A_5 C3_5 H3B_5 108.5 . . ?
C3_6 O6_5 C3_5 26.8(6) . . ?
C3_6 O6_5 C4_5 88.0(8) . . ?
C3_5 O6_5 C4_5 113.8(5) . . ?
C3_6 O6_5 C4_6 109.4(9) . . ?
C3_5 O6_5 C4_6 133.4(6) . . ?
C4_5 O6_5 C4_6 23.1(4) . . ?
C3_6 O6_5 C2_6 53.6(7) . . ?
C3_5 O6_5 C2_6 30.5(5) . . ?
C4_5 O6_5 C2_6 140.6(5) . . ?
C4_6 O6_5 C2_6 163.1(7) . . ?
C3_6 O6_5 Li1 128.1(9) . . ?
C3_5 O6_5 Li1 105.6(4) . . ?
C4_5 O6_5 Li1 120.4(4) . . ?
C4_6 O6_5 Li1 99.1(4) . . ?
C2_6 O6_5 Li1 93.5(4) . . ?
C4_6 C4_5 O6_6 90.2(11) . . ?
C4_6 C4_5 O6_5 109.3(11) . . ?
O6_6 C4_5 O6_5 19.3(5) . . ?
C4_6 C4_5 C3_6 141.5(12) . . ?
O6_6 C4_5 C3_6 54.8(5) . . ?
O6_5 C4_5 C3_6 35.8(5) . . ?
C4_6 C4_5 H4A_5 132.1 . . ?
O6_6 C4_5 H4A_5 124.2 . . ?
O6_5 C4_5 H4A_5 109.5 . . ?
C3_6 C4_5 H4A_5 85.1 . . ?
C4_6 C4_5 H4B_5 29.5 . . ?
O6_6 C4_5 H4B_5 91.5 . . ?
O6_5 C4_5 H4B_5 109.5 . . ?
C3_6 C4_5 H4B_5 144.4 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C4_6 C4_5 H4C_5 82.5 . . ?
O6_6 C4_5 H4C_5 110.8 . . ?
O6_5 C4_5 H4C_5 109.5 . . ?
C3_6 C4_5 H4C_5 94.7 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C1_5 C1_6 O5_5 93.5(12) . . ?
C1_5 C1_6 O5_6 112.6(12) . . ?
O5_5 C1_6 O5_6 19.2(5) . . ?
C1_5 C1_6 C2_5 131.8(14) . . ?
O5_5 C1_6 C2_5 53.4(5) . . ?
O5_6 C1_6 C2_5 38.0(6) . . ?
C1_5 C1_6 H1A_6 89.5 . . ?
O5_5 C1_6 H1A_6 113.2 . . ?
O5_6 C1_6 H1A_6 109.5 . . ?
C2_5 C1_6 H1A_6 76.7 . . ?
C1_5 C1_6 H1B_6 123.9 . . ?
O5_5 C1_6 H1B_6 122.3 . . ?
O5_6 C1_6 H1B_6 109.5 . . ?
C2_5 C1_6 H1B_6 104.1 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C1_5 C1_6 H1C_6 20.8 . . ?
O5_5 C1_6 H1C_6 90.9 . . ?
O5_6 C1_6 H1C_6 109.5 . . ?
C2_5 C1_6 H1C_6 140.7 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C2_5 O5_6 C1_6 89.9(9) . . ?
C2_5 O5_6 C2_6 25.0(5) . . ?
C1_6 O5_6 C2_6 114.6(10) . . ?
C2_5 O5_6 C1_5 104.3(9) . . ?
C1_6 O5_6 C1_5 22.9(5) . . ?
C2_6 O5_6 C1_5 126.2(9) . . ?
C2_5 O5_6 C3_5 52.2(5) . . ?
C1_6 O5_6 C3_5 141.0(9) . . ?
C2_6 O5_6 C3_5 29.2(5) . . ?
C1_5 O5_6 C3_5 155.4(8) . . ?
C2_5 O5_6 Li1 131.4(9) . . ?
C1_6 O5_6 Li1 124.6(8) . . ?
C2_6 O5_6 Li1 109.4(8) . . ?
C1_5 O5_6 Li1 102.3(5) . . ?
C3_5 O5_6 Li1 91.8(5) . . ?
C2_5 C2_6 C3_5 139(2) . . ?
C2_5 C2_6 O5_6 45.1(11) . . ?
C3_5 C2_6 O5_6 103.5(11) . . ?
C2_5 C2_6 C3_6 154.3(18) . . ?
C3_5 C2_6 C3_6 20.0(8) . . ?
O5_6 C2_6 C3_6 110.8(9) . . ?
C2_5 C2_6 O5_5 41.8(10) . . ?
C3_5 C2_6 O5_5 111.8(10) . . ?
O5_6 C2_6 O5_5 10.3(6) . . ?
C3_6 C2_6 O5_5 116.4(8) . . ?
C2_5 C2_6 O6_5 134.0(14) . . ?
C3_5 C2_6 O6_5 47.9(6) . . ?
O5_6 C2_6 O6_5 91.2(7) . . ?
C3_6 C2_6 O6_5 33.0(5) . . ?
O5_5 C2_6 O6_5 92.5(5) . . ?
C2_5 C2_6 H2A_6 77.9 . . ?
C3_5 C2_6 H2A_6 95.8 . . ?
O5_6 C2_6 H2A_6 109.5 . . ?
C3_6 C2_6 H2A_6 109.5 . . ?
O5_5 C2_6 H2A_6 113.5 . . ?
O6_5 C2_6 H2A_6 142.5 . . ?
C2_5 C2_6 H2B_6 90.4 . . ?
C3_5 C2_6 H2B_6 128.9 . . ?
O5_6 C2_6 H2B_6 109.5 . . ?
C3_6 C2_6 H2B_6 109.5 . . ?
O5_5 C2_6 H2B_6 99.2 . . ?
O6_5 C2_6 H2B_6 93.0 . . ?
H2A_6 C2_6 H2B_6 108.1 . . ?
C3_5 C3_6 O6_5 110.9(15) . . ?
C3_5 C3_6 O6_6 120.9(15) . . ?
O6_5 C3_6 O6_6 11.9(7) . . ?
C3_5 C3_6 C2_6 29.1(12) . . ?
O6_5 C3_6 C2_6 93.4(10) . . ?
O6_6 C3_6 C2_6 105.2(9) . . ?
C3_5 C3_6 C4_5 161.7(16) . . ?
O6_5 C3_6 C4_5 56.3(7) . . ?
O6_6 C3_6 C4_5 45.0(6) . . ?
C2_6 C3_6 C4_5 148.5(10) . . ?
C3_5 C3_6 H3A_6 119.2 . . ?
O6_5 C3_6 H3A_6 114.6 . . ?
O6_6 C3_6 H3A_6 110.7 . . ?
C2_6 C3_6 H3A_6 110.7 . . ?
C4_5 C3_6 H3A_6 79.1 . . ?
C3_5 C3_6 H3B_6 81.9 . . ?
O6_5 C3_6 H3B_6 117.7 . . ?
O6_6 C3_6 H3B_6 110.7 . . ?
C2_6 C3_6 H3B_6 110.7 . . ?
C4_5 C3_6 H3B_6 92.9 . . ?
H3A_6 C3_6 H3B_6 108.8 . . ?
C4_5 O6_6 C3_6 80.2(8) . . ?
C4_5 O6_6 C4_6 31.6(5) . . ?
C3_6 O6_6 C4_6 110.5(9) . . ?
C4_5 O6_6 C3_5 97.7(8) . . ?
C3_6 O6_6 C3_5 18.1(5) . . ?
C4_6 O6_6 C3_5 126.7(9) . . ?
C4_5 O6_6 Li1 143.7(10) . . ?
C3_6 O6_6 Li1 111.5(8) . . ?
C4_6 O6_6 Li1 119.1(8) . . ?
C3_5 O6_6 Li1 94.5(5) . . ?
C4_5 C4_6 O6_6 58.2(10) . . ?
C4_5 C4_6 O6_5 47.6(8) . . ?
O6_6 C4_6 O6_5 10.8(5) . . ?
C4_5 C4_6 H4A_6 161.8 . . ?
O6_6 C4_6 H4A_6 109.5 . . ?
O6_5 C4_6 H4A_6 120.3 . . ?
C4_5 C4_6 H4B_6 88.1 . . ?
O6_6 C4_6 H4B_6 109.5 . . ?
O6_5 C4_6 H4B_6 104.3 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C4_5 C4_6 H4C_6 67.1 . . ?
O6_6 C4_6 H4C_6 109.5 . . ?
O6_5 C4_6 H4C_6 103.3 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
O7 Li2 O9 90.87(17) . . ?
O7 Li2 O8 79.32(16) . . ?
O9 Li2 O8 93.87(18) . . ?
O7 Li2 O11 98.72(18) . . ?
O9 Li2 O11 169.3(2) . . ?
O8 Li2 O11 92.65(18) . . ?
O7 Li2 O10 168.4(2) . . ?
O9 Li2 O10 77.58(15) . . ?
O8 Li2 O10 101.45(19) . . ?
O11 Li2 O10 92.77(17) . . ?
O7 Li2 O12 91.46(17) . . ?
O9 Li2 O12 98.01(18) . . ?
O8 Li2 O12 165.1(2) . . ?
O11 Li2 O12 77.05(16) . . ?
O10 Li2 O12 89.94(17) . . ?
O7 C104 H04A 109.5 . . ?
O7 C104 H04B 109.5 . . ?
H04A C104 H04B 109.5 . . ?
O7 C104 H04C 109.5 . . ?
H04A C104 H04C 109.5 . . ?
H04B C104 H04C 109.5 . . ?
C104 O7 C105 111.56(18) . . ?
C104 O7 Li2 124.03(18) . . ?
C105 O7 Li2 113.56(18) . . ?
O7 C105 C106 107.06(19) . . ?
O7 C105 H05A 110.3 . . ?
C106 C105 H05A 110.3 . . ?
O7 C105 H05B 110.3 . . ?
C106 C105 H05B 110.3 . . ?
H05A C105 H05B 108.6 . . ?
O8 C106 C105 108.6(2) . . ?
O8 C106 H06A 110.0 . . ?
C105 C106 H06A 110.0 . . ?
O8 C106 H06B 110.0 . . ?
C105 C106 H06B 110.0 . . ?
H06A C106 H06B 108.4 . . ?
C107 O8 C106 111.8(2) . . ?
C107 O8 Li2 131.4(2) . . ?
C106 O8 Li2 105.90(17) . . ?
O8 C107 H07A 109.5 . . ?
O8 C107 H07B 109.5 . . ?
H07A C107 H07B 109.5 . . ?
O8 C107 H07C 109.5 . . ?
H07A C107 H07C 109.5 . . ?
H07B C107 H07C 109.5 . . ?
O9 C108 H08A 109.5 . . ?
O9 C108 H08B 109.5 . . ?
H08A C108 H08B 109.5 . . ?
O9 C108 H08C 109.5 . . ?
H08A C108 H08C 109.5 . . ?
H08B C108 H08C 109.5 . . ?
C109 O9 C108 112.57(19) . . ?
C109 O9 Li2 114.65(18) . . ?
C108 O9 Li2 128.52(18) . . ?
O9 C109 C110 110.3(2) . . ?
O9 C109 H09A 109.6 . . ?
C110 C109 H09A 109.6 . . ?
O9 C109 H09B 109.6 . . ?
C110 C109 H09B 109.6 . . ?
H09A C109 H09B 108.1 . . ?
O10 C110 C109 111.3(2) . . ?
O10 C110 H10A 109.4 . . ?
C109 C110 H10A 109.4 . . ?
O10 C110 H10B 109.4 . . ?
C109 C110 H10B 109.4 . . ?
H10A C110 H10B 108.0 . . ?
C110 O10 C111 111.8(2) . . ?
C110 O10 Li2 110.65(19) . . ?
C111 O10 Li2 125.2(2) . . ?
O10 C111 H11A 109.5 . . ?
O10 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
O10 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O11 C112 H12D 109.5 . . ?
O11 C112 H12E 109.5 . . ?
H12D C112 H12E 109.5 . . ?
O11 C112 H12F 109.5 . . ?
H12D C112 H12F 109.5 . . ?
H12E C112 H12F 109.5 . . ?
C112 O11 C113 111.6(2) . . ?
C112 O11 Li2 123.0(2) . . ?
C113 O11 Li2 113.4(2) . . ?
O11 C113 C114 108.2(2) . . ?
O11 C113 H13D 110.1 . . ?
C114 C113 H13D 110.1 . . ?
O11 C113 H13E 110.1 . . ?
C114 C113 H13E 110.1 . . ?
H13D C113 H13E 108.4 . . ?
O12 C114 C113 107.8(2) . . ?
O12 C114 H14A 110.2 . . ?
C113 C114 H14A 110.2 . . ?
O12 C114 H14B 110.2 . . ?
C113 C114 H14B 110.2 . . ?
H14A C114 H14B 108.5 . . ?
C115 O12 C114 110.6(2) . . ?
C115 O12 Li2 119.05(19) . . ?
C114 O12 Li2 106.8(2) . . ?
O12 C115 H15A 109.5 . . ?
O12 C115 H15B 109.5 . . ?
H15A C115 H15B 109.5 . . ?
O12 C115 H15C 109.5 . . ?
H15A C115 H15C 109.5 . . ?
H15B C115 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 C1 N1 -138.6(3) . . . . ?
C26 B1 C1 N1 39.6(4) . . . . ?
C21 B1 C1 C6 101.6(3) . . . . ?
C26 B1 C1 C6 -80.3(3) . . . . ?
C6 C1 N1 C9 166.2(2) . . . . ?
B1 C1 N1 C9 36.8(3) . . . . ?
C6 C1 N1 C2 -48.0(2) . . . . ?
B1 C1 N1 C2 -177.4(2) . . . . ?
C9 N1 C2 C4 66.4(3) . . . . ?
C1 N1 C2 C4 -83.0(3) . . . . ?
C9 N1 C2 C3 -57.0(4) . . . . ?
C1 N1 C2 C3 153.6(3) . . . . ?
C9 N1 C2 C5 -175.5(2) . . . . ?
C1 N1 C2 C5 35.1(3) . . . . ?
N1 C2 C5 C6 -7.5(3) . . . . ?
C4 C2 C5 C6 112.5(2) . . . . ?
C3 C2 C5 C6 -127.1(2) . . . . ?
C2 C5 C6 C8 -140.8(2) . . . . ?
C2 C5 C6 C7 98.6(3) . . . . ?
C2 C5 C6 C1 -20.8(3) . . . . ?
N1 C1 C6 C8 160.1(2) . . . . ?
B1 C1 C6 C8 -70.3(3) . . . . ?
N1 C1 C6 C7 -78.3(3) . . . . ?
B1 C1 C6 C7 51.4(3) . . . . ?
N1 C1 C6 C5 40.2(2) . . . . ?
B1 C1 C6 C5 169.9(2) . . . . ?
C2 N1 C9 C17 -87.8(3) . . . . ?
C1 N1 C9 C17 54.7(4) . . . . ?
C2 N1 C9 C10 88.8(3) . . . . ?
C1 N1 C9 C10 -128.7(2) . . . . ?
C17 C9 C10 C14 4.6(3) . . . . ?
N1 C9 C10 C14 -172.2(2) . . . . ?
C17 C9 C10 C11 -173.0(2) . . . . ?
N1 C9 C10 C11 10.1(3) . . . . ?
C14 C10 C11 C13 -67.5(3) . . . . ?
C9 C10 C11 C13 110.2(3) . . . . ?
C14 C10 C11 C12 53.9(3) . . . . ?
C9 C10 C11 C12 -128.4(3) . . . . ?
C9 C10 C14 C15 -2.2(4) . . . . ?
C11 C10 C14 C15 175.6(2) . . . . ?
C10 C14 C15 C16 -1.7(4) . . . . ?
C14 C15 C16 C17 3.1(4) . . . . ?
C15 C16 C17 C9 -0.6(4) . . . . ?
C15 C16 C17 C18 -178.3(2) . . . . ?
C10 C9 C17 C16 -3.3(4) . . . . ?
N1 C9 C17 C16 173.3(2) . . . . ?
C10 C9 C17 C18 174.3(2) . . . . ?
N1 C9 C17 C18 -9.1(4) . . . . ?
C16 C17 C18 C20 64.9(3) . . . . ?
C9 C17 C18 C20 -112.7(3) . . . . ?
C16 C17 C18 C19 -57.4(3) . . . . ?
C9 C17 C18 C19 124.9(3) . . . . ?
C26 B1 C21 N3 -167.8(3) . . . . ?
C1 B1 C21 N3 10.5(5) . . . . ?
C26 B1 C21 N2 -0.2(4) . . . . ?
C1 B1 C21 N2 178.1(2) . . . . ?
B1 C21 N2 C24 3.2(4) . . . . ?
N3 C21 N2 C24 173.5(2) . . . . ?
B1 C21 N2 C22 -132.1(3) . . . . ?
N3 C21 N2 C22 38.2(3) . . . . ?
C24 N2 C22 C23 -176.4(2) . . . . ?
C21 N2 C22 C23 -41.0(3) . . . . ?
N2 C22 C23 N3 28.3(3) . . . . ?
B1 C21 N3 C33 -72.7(4) . . . . ?
N2 C21 N3 C33 117.7(2) . . . . ?
B1 C21 N3 C23 149.7(3) . . . . ?
N2 C21 N3 C23 -19.8(3) . . . . ?
C22 C23 N3 C33 -146.4(2) . . . . ?
C22 C23 N3 C21 -5.3(3) . . . . ?
C21 N2 C24 C25 -1.8(4) . . . . ?
C22 N2 C24 C25 126.9(3) . . . . ?
C21 N2 C24 C31 173.3(2) . . . . ?
C22 N2 C24 C31 -58.0(3) . . . . ?
N2 C24 C25 C27 178.1(2) . . . . ?
C31 C24 C25 C27 3.0(4) . . . . ?
N2 C24 C25 C26 -2.6(4) . . . . ?
C31 C24 C25 C26 -177.8(2) . . . . ?
C27 C25 C26 B1 -175.4(2) . . . . ?
C24 C25 C26 B1 5.4(4) . . . . ?
C21 B1 C26 C25 -3.8(4) . . . . ?
C1 B1 C26 C25 177.9(2) . . . . ?
C24 C25 C27 C28 0.5(4) . . . . ?
C26 C25 C27 C28 -178.8(2) . . . . ?
C25 C27 C28 C30 -3.0(4) . . . . ?
C25 C27 C28 C29 179.0(3) . . . . ?
C27 C28 C30 C31 2.0(4) . . . . ?
C29 C28 C30 C31 -180.0(3) . . . . ?
C28 C30 C31 C24 1.4(4) . . . . ?
C28 C30 C31 C32 -174.4(3) . . . . ?
N2 C24 C31 C30 -179.1(2) . . . . ?
C25 C24 C31 C30 -3.9(4) . . . . ?
N2 C24 C31 C32 -3.6(4) . . . . ?
C25 C24 C31 C32 171.7(2) . . . . ?
C21 N3 C33 C40 -46.6(3) . . . . ?
C23 N3 C33 C40 88.6(3) . . . . ?
C21 N3 C33 C34 134.9(2) . . . . ?
C23 N3 C33 C34 -89.9(3) . . . . ?
C40 C33 C34 C36 5.3(4) . . . . ?
N3 C33 C34 C36 -176.1(2) . . . . ?
C40 C33 C34 C35 -176.5(2) . . . . ?
N3 C33 C34 C35 2.1(3) . . . . ?
C33 C34 C36 C37 -1.3(4) . . . . ?
C35 C34 C36 C37 -179.6(2) . . . . ?
C34 C36 C37 C39 -2.2(4) . . . . ?
C34 C36 C37 C38 178.2(2) . . . . ?
C36 C37 C39 C40 1.9(4) . . . . ?
C38 C37 C39 C40 -178.6(2) . . . . ?
C37 C39 C40 C33 2.0(4) . . . . ?
C37 C39 C40 C41 -179.5(2) . . . . ?
C34 C33 C40 C39 -5.6(4) . . . . ?
N3 C33 C40 C39 175.9(2) . . . . ?
C34 C33 C40 C41 175.9(2) . . . . ?
N3 C33 C40 C41 -2.6(4) . . . . ?
C71 B2 C51 N4 -140.7(2) . . . . ?
C76 B2 C51 N4 39.8(3) . . . . ?
C71 B2 C51 C56 98.7(3) . . . . ?
C76 B2 C51 C56 -80.8(3) . . . . ?
C56 C51 N4 C59 167.31(19) . . . . ?
B2 C51 N4 C59 38.1(3) . . . . ?
C56 C51 N4 C52 -46.8(2) . . . . ?
B2 C51 N4 C52 -175.92(19) . . . . ?
C59 N4 C52 C53 -57.1(3) . . . . ?
C51 N4 C52 C53 153.3(2) . . . . ?
C59 N4 C52 C55 -177.31(19) . . . . ?
C51 N4 C52 C55 33.1(2) . . . . ?
C59 N4 C52 C54 64.5(3) . . . . ?
C51 N4 C52 C54 -85.2(2) . . . . ?
N4 C52 C55 C56 -5.5(2) . . . . ?
C53 C52 C55 C56 -127.0(2) . . . . ?
C54 C52 C55 C56 114.5(2) . . . . ?
C52 C55 C56 C58 97.7(2) . . . . ?
C52 C55 C56 C57 -142.4(2) . . . . ?
C52 C55 C56 C51 -22.0(2) . . . . ?
N4 C51 C56 C58 -78.1(2) . . . . ?
B2 C51 C56 C58 52.8(3) . . . . ?
N4 C51 C56 C57 159.1(2) . . . . ?
B2 C51 C56 C57 -70.0(3) . . . . ?
N4 C51 C56 C55 40.5(2) . . . . ?
B2 C51 C56 C55 171.36(19) . . . . ?
C52 N4 C59 C67 -87.6(3) . . . . ?
C51 N4 C59 C67 55.2(3) . . . . ?
C52 N4 C59 C60 88.5(2) . . . . ?
C51 N4 C59 C60 -128.7(2) . . . . ?
C67 C59 C60 C64 5.6(3) . . . . ?
N4 C59 C60 C64 -170.80(19) . . . . ?
C67 C59 C60 C61 -171.3(2) . . . . ?
N4 C59 C60 C61 12.3(3) . . . . ?
C64 C60 C61 C63 53.7(3) . . . . ?
C59 C60 C61 C63 -129.4(2) . . . . ?
C64 C60 C61 C62 -68.4(3) . . . . ?
C59 C60 C61 C62 108.6(2) . . . . ?
C59 C60 C64 C65 -3.5(3) . . . . ?
C61 C60 C64 C65 173.6(2) . . . . ?
C60 C64 C65 C66 -0.7(4) . . . . ?
C64 C65 C66 C67 2.7(4) . . . . ?
C65 C66 C67 C59 -0.4(4) . . . . ?
C65 C66 C67 C68 -179.7(2) . . . . ?
C60 C59 C67 C66 -3.7(3) . . . . ?
N4 C59 C67 C66 172.3(2) . . . . ?
C60 C59 C67 C68 175.4(2) . . . . ?
N4 C59 C67 C68 -8.5(3) . . . . ?
C66 C67 C68 C69 67.1(3) . . . . ?
C59 C67 C68 C69 -112.1(3) . . . . ?
C66 C67 C68 C70 -56.1(3) . . . . ?
C59 C67 C68 C70 124.7(3) . . . . ?
C76 B2 C71 N6 -166.7(2) . . . . ?
C51 B2 C71 N6 13.8(4) . . . . ?
C76 B2 C71 N5 3.3(3) . . . . ?
C51 B2 C71 N5 -176.3(2) . . . . ?
B2 C71 N5 C74 1.5(3) . . . . ?
N6 C71 N5 C74 173.6(2) . . . . ?
B2 C71 N5 C72 -138.5(3) . . . . ?
N6 C71 N5 C72 33.6(3) . . . . ?
C74 N5 C72 C73 -165.6(2) . . . . ?
C71 N5 C72 C73 -25.4(3) . . . . ?
N5 C72 C73 N6 7.3(4) . . . . ?
B2 C71 N6 C83 -83.0(3) . . . . ?
N5 C71 N6 C83 105.5(2) . . . . ?
B2 C71 N6 C73 142.7(3) . . . . ?
N5 C71 N6 C73 -28.8(2) . . . . ?
C72 C73 N6 C83 -126.2(3) . . . . ?
C72 C73 N6 C71 13.5(3) . . . . ?
C72 N5 C74 C75 129.2(3) . . . . ?
C71 N5 C74 C75 -5.2(3) . . . . ?
C72 N5 C74 C81 -54.6(3) . . . . ?
C71 N5 C74 C81 171.0(2) . . . . ?
N5 C74 C75 C77 -177.2(2) . . . . ?
C81 C74 C75 C77 6.6(3) . . . . ?
N5 C74 C75 C76 3.7(3) . . . . ?
C81 C74 C75 C76 -172.5(2) . . . . ?
C77 C75 C76 B2 -177.9(2) . . . . ?
C74 C75 C76 B2 1.2(3) . . . . ?
C71 B2 C76 C75 -4.4(3) . . . . ?
C51 B2 C76 C75 175.1(2) . . . . ?
C74 C75 C77 C78 -0.7(3) . . . . ?
C76 C75 C77 C78 178.5(2) . . . . ?
C75 C77 C78 C80 -4.1(4) . . . . ?
C75 C77 C78 C79 178.3(2) . . . . ?
C77 C78 C80 C81 2.9(4) . . . . ?
C79 C78 C80 C81 -179.5(2) . . . . ?
C78 C80 C81 C74 3.0(4) . . . . ?
C78 C80 C81 C82 -170.4(2) . . . . ?
N5 C74 C81 C80 175.9(2) . . . . ?
C75 C74 C81 C80 -7.9(3) . . . . ?
N5 C74 C81 C82 -10.9(3) . . . . ?
C75 C74 C81 C82 165.4(2) . . . . ?
C71 N6 C83 C90 -35.4(3) . . . . ?
C73 N6 C83 C90 96.1(3) . . . . ?
C71 N6 C83 C84 146.7(2) . . . . ?
C73 N6 C83 C84 -81.8(3) . . . . ?
C90 C83 C84 C86 -2.1(4) . . . . ?
N6 C83 C84 C86 176.0(2) . . . . ?
C90 C83 C84 C85 177.6(2) . . . . ?
N6 C83 C84 C85 -4.3(3) . . . . ?
C83 C84 C86 C87 2.1(4) . . . . ?
C85 C84 C86 C87 -177.6(3) . . . . ?
C84 C86 C87 C89 0.4(4) . . . . ?
C84 C86 C87 C88 -177.4(3) . . . . ?
C86 C87 C89 C90 -3.0(4) . . . . ?
C88 C87 C89 C90 174.8(3) . . . . ?
C87 C89 C90 C83 3.0(4) . . . . ?
C87 C89 C90 C91 -175.1(2) . . . . ?
C84 C83 C90 C89 -0.4(3) . . . . ?
N6 C83 C90 C89 -178.3(2) . . . . ?
C84 C83 C90 C91 177.6(2) . . . . ?
N6 C83 C90 C91 -0.3(4) . . . . ?
C92 O1 C93_1 C94_1 179.8(3) . . . . ?
C93_2 O1 C93_1 C94_1 -45(3) . . . . ?
Li1 O1 C93_1 C94_1 -28.9(5) . . . . ?
C92 O1 C93_1 C94_2 -162.2(5) . . . . ?
C93_2 O1 C93_1 C94_2 -27(3) . . . . ?
Li1 O1 C93_1 C94_2 -10.9(7) . . . . ?
O1 C93_1 C94_1 C94_2 86.6(17) . . . . ?
O1 C93_1 C94_1 C93_2 79(3) . . . . ?
C94_2 C93_1 C94_1 C93_2 -7(4) . . . . ?
O1 C93_1 C94_1 O2_1 52.3(5) . . . . ?
C94_2 C93_1 C94_1 O2_1 -34.3(16) . . . . ?
O1 C93_1 C94_1 O2_2 57.8(6) . . . . ?
C94_2 C93_1 C94_1 O2_2 -28.9(15) . . . . ?
C94_2 C94_1 O2_1 O2_2 -52(4) . . . . ?
C93_2 C94_1 O2_1 O2_2 50(4) . . . . ?
C93_1 C94_1 O2_1 O2_2 55(4) . . . . ?
C93_2 C94_1 O2_1 C94_2 102(2) . . . . ?
C93_1 C94_1 O2_1 C94_2 108(2) . . . . ?
O2_2 C94_1 O2_1 C94_2 52(4) . . . . ?
C94_2 C94_1 O2_1 C95_1 55(2) . . . . ?
C93_2 C94_1 O2_1 C95_1 157.0(8) . . . . ?
C93_1 C94_1 O2_1 C95_1 162.7(4) . . . . ?
O2_2 C94_1 O2_1 C95_1 107(4) . . . . ?
C94_2 C94_1 O2_1 C95_2 41(2) . . . . ?
C93_2 C94_1 O2_1 C95_2 142.6(10) . . . . ?
C93_1 C94_1 O2_1 C95_2 148.3(8) . . . . ?
O2_2 C94_1 O2_1 C95_2 93(4) . . . . ?
C94_2 C94_1 O2_1 Li1 -160(2) . . . . ?
C93_2 C94_1 O2_1 Li1 -58.4(8) . . . . ?
C93_1 C94_1 O2_1 Li1 -52.7(5) . . . . ?
O2_2 C94_1 O2_1 Li1 -108(4) . . . . ?
O2_2 O2_1 C95_1 C95_2 -1.8(18) . . . . ?
C94_2 O2_1 C95_1 C95_2 -141.7(14) . . . . ?
C94_1 O2_1 C95_1 C95_2 -158.1(10) . . . . ?
Li1 O2_1 C95_1 C95_2 64.8(11) . . . . ?
C94_2 O2_1 C95_1 O2_2 -140(2) . . . . ?
C94_1 O2_1 C95_1 O2_2 -156.3(19) . . . . ?
C95_2 O2_1 C95_1 O2_2 1.8(18) . . . . ?
Li1 O2_1 C95_1 O2_2 66.6(16) . . . . ?
O2_2 O2_1 C95_1 C94_2 140(2) . . . . ?
C94_1 O2_1 C95_1 C94_2 -16.4(9) . . . . ?
C95_2 O2_1 C95_1 C94_2 141.7(14) . . . . ?
Li1 O2_1 C95_1 C94_2 -153.5(10) . . . . ?
C94_2 C94_1 C93_2 O1 103.0(18) . . . . ?
O2_1 C94_1 C93_2 O1 70.4(10) . . . . ?
C93_1 C94_1 C93_2 O1 -84(4) . . . . ?
O2_2 C94_1 C93_2 O1 75.3(10) . . . . ?
O2_1 C94_1 C93_2 C94_2 -32.6(15) . . . . ?
C93_1 C94_1 C93_2 C94_2 173(3) . . . . ?
O2_2 C94_1 C93_2 C94_2 -27.7(14) . . . . ?
C92 O1 C93_2 C94_1 167.1(7) . . . . ?
C93_1 O1 C93_2 C94_1 118(4) . . . . ?
Li1 O1 C93_2 C94_1 -47.6(12) . . . . ?
C92 O1 C93_2 C94_2 -167.5(9) . . . . ?
C93_1 O1 C93_2 C94_2 143(5) . . . . ?
Li1 O1 C93_2 C94_2 -22.3(13) . . . . ?
C93_2 C94_1 C94_2 O2_1 -84(2) . . . . ?
C93_1 C94_1 C94_2 O2_1 -85(2) . . . . ?
O2_2 C94_1 C94_2 O2_1 -10.6(9) . . . . ?
C93_2 C94_1 C94_2 O2_2 -73(3) . . . . ?
O2_1 C94_1 C94_2 O2_2 10.6(9) . . . . ?
C93_1 C94_1 C94_2 O2_2 -75(3) . . . . ?
O2_1 C94_1 C94_2 C93_2 84(2) . . . . ?
C93_1 C94_1 C94_2 C93_2 -1.6(8) . . . . ?
O2_2 C94_1 C94_2 C93_2 73(3) . . . . ?
C93_2 C94_1 C94_2 C93_1 1.6(8) . . . . ?
O2_1 C94_1 C94_2 C93_1 85(2) . . . . ?
O2_2 C94_1 C94_2 C93_1 75(3) . . . . ?
C93_2 C94_1 C94_2 C95_1 -151(2) . . . . ?
O2_1 C94_1 C94_2 C95_1 -68(3) . . . . ?
C93_1 C94_1 C94_2 C95_1 -152.9(17) . . . . ?
O2_2 C94_1 C94_2 C95_1 -78(3) . . . . ?
O2_2 O2_1 C94_2 C94_1 149(3) . . . . ?
C95_1 O2_1 C94_2 C94_1 -130(2) . . . . ?
C95_2 O2_1 C94_2 C94_1 -149.0(18) . . . . ?
Li1 O2_1 C94_2 C94_1 23(3) . . . . ?
C95_1 O2_1 C94_2 O2_2 81(3) . . . . ?
C94_1 O2_1 C94_2 O2_2 -149(3) . . . . ?
C95_2 O2_1 C94_2 O2_2 62(3) . . . . ?
Li1 O2_1 C94_2 O2_2 -126(3) . . . . ?
O2_2 O2_1 C94_2 C93_2 92(3) . . . . ?
C95_1 O2_1 C94_2 C93_2 172.7(9) . . . . ?
C94_1 O2_1 C94_2 C93_2 -57(2) . . . . ?
C95_2 O2_1 C94_2 C93_2 153.5(9) . . . . ?
Li1 O2_1 C94_2 C93_2 -34.1(15) . . . . ?
O2_2 O2_1 C94_2 C93_1 97(3) . . . . ?
C95_1 O2_1 C94_2 C93_1 177.9(7) . . . . ?
C94_1 O2_1 C94_2 C93_1 -52.3(17) . . . . ?
C95_2 O2_1 C94_2 C93_1 158.7(6) . . . . ?
Li1 O2_1 C94_2 C93_1 -28.9(14) . . . . ?
O2_2 O2_1 C94_2 C95_1 -81(3) . . . . ?
C94_1 O2_1 C94_2 C95_1 130(2) . . . . ?
C95_2 O2_1 C94_2 C95_1 -19.2(7) . . . . ?
Li1 O2_1 C94_2 C95_1 153.2(10) . . . . ?
O1 C93_2 C94_2 C94_1 -87.9(19) . . . . ?
C94_1 C93_2 C94_2 O2_1 125(2) . . . . ?
O1 C93_2 C94_2 O2_1 37.0(17) . . . . ?
C94_1 C93_2 C94_2 O2_2 139(2) . . . . ?
O1 C93_2 C94_2 O2_2 51.2(15) . . . . ?
C94_1 C93_2 C94_2 C93_1 -10(5) . . . . ?
O1 C93_2 C94_2 C93_1 -98(6) . . . . ?
C94_1 C93_2 C94_2 C95_1 137(3) . . . . ?
O1 C93_2 C94_2 C95_1 49(3) . . . . ?
O1 C93_1 C94_2 C94_1 -97.5(17) . . . . ?
O1 C93_1 C94_2 O2_1 24.6(13) . . . . ?
C94_1 C93_1 C94_2 O2_1 122(2) . . . . ?
O1 C93_1 C94_2 O2_2 39.4(10) . . . . ?
C94_1 C93_1 C94_2 O2_2 137(2) . . . . ?
O1 C93_1 C94_2 C93_2 72(5) . . . . ?
C94_1 C93_1 C94_2 C93_2 169(6) . . . . ?
O1 C93_1 C94_2 C95_1 29(3) . . . . ?
C94_1 C93_1 C94_2 C95_1 127(4) . . . . ?
C95_2 C95_1 C94_2 C94_1 147(3) . . . . ?
O2_2 C95_1 C94_2 C94_1 119(3) . . . . ?
O2_1 C95_1 C94_2 C94_1 101(3) . . . . ?
C95_2 C95_1 C94_2 O2_1 46.0(16) . . . . ?
O2_2 C95_1 C94_2 O2_1 18.5(10) . . . . ?
C95_2 C95_1 C94_2 O2_2 27.6(13) . . . . ?
O2_1 C95_1 C94_2 O2_2 -18.5(10) . . . . ?
C95_2 C95_1 C94_2 C93_2 30(3) . . . . ?
O2_2 C95_1 C94_2 C93_2 2(2) . . . . ?
O2_1 C95_1 C94_2 C93_2 -16.1(19) . . . . ?
C95_2 C95_1 C94_2 C93_1 41(3) . . . . ?
O2_2 C95_1 C94_2 C93_1 13(2) . . . . ?
O2_1 C95_1 C94_2 C93_1 -5.5(18) . . . . ?
C94_2 O2_1 O2_2 C95_1 90(2) . . . . ?
C94_1 O2_1 O2_2 C95_1 115(3) . . . . ?
C95_2 O2_1 O2_2 C95_1 -1.1(11) . . . . ?
Li1 O2_1 O2_2 C95_1 -131.3(5) . . . . ?
C94_2 O2_1 O2_2 C95_2 91(3) . . . . ?
C95_1 O2_1 O2_2 C95_2 1.1(11) . . . . ?
C94_1 O2_1 O2_2 C95_2 116(3) . . . . ?
Li1 O2_1 O2_2 C95_2 -130.2(14) . . . . ?
C95_1 O2_1 O2_2 C94_2 -90(2) . . . . ?
C94_1 O2_1 O2_2 C94_2 25(2) . . . . ?
C95_2 O2_1 O2_2 C94_2 -91(3) . . . . ?
Li1 O2_1 O2_2 C94_2 139(2) . . . . ?
C94_2 O2_1 O2_2 C94_1 -25(2) . . . . ?
C95_1 O2_1 O2_2 C94_1 -115(3) . . . . ?
C95_2 O2_1 O2_2 C94_1 -116(3) . . . . ?
Li1 O2_1 O2_2 C94_1 114(4) . . . . ?
C94_2 O2_1 O2_2 Li1 -139(2) . . . . ?
C95_1 O2_1 O2_2 Li1 131.3(5) . . . . ?
C94_1 O2_1 O2_2 Li1 -114(4) . . . . ?
C95_2 O2_1 O2_2 Li1 130.2(14) . . . . ?
C95_2 C95_1 O2_2 O2_1 178.2(18) . . . . ?
C94_2 C95_1 O2_2 O2_1 -25.8(15) . . . . ?
O2_1 C95_1 O2_2 C95_2 -178.2(18) . . . . ?
C94_2 C95_1 O2_2 C95_2 156.0(11) . . . . ?
C95_2 C95_1 O2_2 C94_2 -156.0(11) . . . . ?
O2_1 C95_1 O2_2 C94_2 25.8(15) . . . . ?
C95_2 C95_1 O2_2 C94_1 -165.9(10) . . . . ?
O2_1 C95_1 O2_2 C94_1 15.9(13) . . . . ?
C94_2 C95_1 O2_2 C94_1 -9.9(6) . . . . ?
C95_2 C95_1 O2_2 Li1 101.5(12) . . . . ?
O2_1 C95_1 O2_2 Li1 -76.7(16) . . . . ?
C94_2 C95_1 O2_2 Li1 -102.5(10) . . . . ?
C94_1 C94_2 O2_2 O2_1 -38(3) . . . . ?
C93_2 C94_2 O2_2 O2_1 -92(3) . . . . ?
C93_1 C94_2 O2_2 O2_1 -89(3) . . . . ?
C95_1 C94_2 O2_2 O2_1 87(3) . . . . ?
C94_1 C94_2 O2_2 C95_1 -125(3) . . . . ?
O2_1 C94_2 O2_2 C95_1 -87(3) . . . . ?
C93_2 C94_2 O2_2 C95_1 -178.9(10) . . . . ?
C93_1 C94_2 O2_2 C95_1 -175.1(9) . . . . ?
C94_1 C94_2 O2_2 C95_2 -138(2) . . . . ?
O2_1 C94_2 O2_2 C95_2 -100(3) . . . . ?
C93_2 C94_2 O2_2 C95_2 167.4(10) . . . . ?
C93_1 C94_2 O2_2 C95_2 171.2(9) . . . . ?
C95_1 C94_2 O2_2 C95_2 -13.7(7) . . . . ?
O2_1 C94_2 O2_2 C94_1 38(3) . . . . ?
C93_2 C94_2 O2_2 C94_1 -54(2) . . . . ?
C93_1 C94_2 O2_2 C94_1 -50(2) . . . . ?
C95_1 C94_2 O2_2 C94_1 125(3) . . . . ?
C94_1 C94_2 O2_2 Li1 4(3) . . . . ?
O2_1 C94_2 O2_2 Li1 43(2) . . . . ?
C93_2 C94_2 O2_2 Li1 -49.7(10) . . . . ?
C93_1 C94_2 O2_2 Li1 -45.9(9) . . . . ?
C95_1 C94_2 O2_2 Li1 129.2(8) . . . . ?
O2_1 C95_1 C95_2 O2_2 0.7(7) . . . . ?
C94_2 C95_1 C95_2 O2_2 -21.3(9) . . . . ?
O2_2 C95_1 C95_2 O2_1 -0.7(7) . . . . ?
C94_2 C95_1 C95_2 O2_1 -22.0(8) . . . . ?
O2_1 O2_2 C95_2 C95_1 -2.0(19) . . . . ?
C94_2 O2_2 C95_2 C95_1 25.8(12) . . . . ?
C94_1 O2_2 C95_2 C95_1 16.5(12) . . . . ?
Li1 O2_2 C95_2 C95_1 -105.8(12) . . . . ?
C95_1 O2_2 C95_2 O2_1 2.0(19) . . . . ?
C94_2 O2_2 C95_2 O2_1 27.8(17) . . . . ?
C94_1 O2_2 C95_2 O2_1 18.5(14) . . . . ?
Li1 O2_2 C95_2 O2_1 -104(2) . . . . ?
O2_2 O2_1 C95_2 C95_1 178(2) . . . . ?
C94_2 O2_1 C95_2 C95_1 45.3(16) . . . . ?
C94_1 O2_1 C95_2 C95_1 30.4(14) . . . . ?
Li1 O2_1 C95_2 C95_1 -128.2(9) . . . . ?
C94_2 O2_1 C95_2 O2_2 -132(3) . . . . ?
C95_1 O2_1 C95_2 O2_2 -178(2) . . . . ?
C94_1 O2_1 C95_2 O2_2 -147(2) . . . . ?
Li1 O2_1 C95_2 O2_2 54.2(19) . . . . ?
C96 O3 C97 C98 179.7(3) . . . . ?
Li1 O3 C97 C98 7.4(4) . . . . ?
O3 C97 C98 O4_4 -19.7(7) . . . . ?
O3 C97 C98 O4_3 7.7(5) . . . . ?
C97 C98 O4_3 O4_4 -97.7(15) . . . . ?
O4_4 C98 O4_3 C99_3 -88.1(15) . . . . ?
C97 C98 O4_3 C99_3 174.1(4) . . . . ?
O4_4 C98 O4_3 C99_4 -57.9(14) . . . . ?
C97 C98 O4_3 C99_4 -155.7(6) . . . . ?
O4_4 C98 O4_3 Li1 78.2(14) . . . . ?
C97 C98 O4_3 Li1 -19.6(5) . . . . ?
O4_4 O4_3 C99_3 C99_4 3.5(15) . . . . ?
C98 O4_3 C99_3 C99_4 77.2(11) . . . . ?
Li1 O4_3 C99_3 C99_4 -87.0(11) . . . . ?
C98 O4_3 C99_3 O4_4 73.7(14) . . . . ?
C99_4 O4_3 C99_3 O4_4 -3.5(15) . . . . ?
Li1 O4_3 C99_3 O4_4 -90.4(15) . . . . ?
C99_3 O4_3 O4_4 C98 113.5(4) . . . . ?
C99_4 O4_3 O4_4 C98 115.4(7) . . . . ?
Li1 O4_3 O4_4 C98 -117.8(3) . . . . ?
C98 O4_3 O4_4 C99_4 -115.4(7) . . . . ?
C99_3 O4_3 O4_4 C99_4 -1.9(8) . . . . ?
Li1 O4_3 O4_4 C99_4 126.8(6) . . . . ?
C98 O4_3 O4_4 C99_3 -113.5(4) . . . . ?
C99_4 O4_3 O4_4 C99_3 1.9(8) . . . . ?
Li1 O4_3 O4_4 C99_3 128.7(4) . . . . ?
C98 O4_3 O4_4 Li1 117.8(3) . . . . ?
C99_3 O4_3 O4_4 Li1 -128.7(4) . . . . ?
C99_4 O4_3 O4_4 Li1 -126.8(6) . . . . ?
C97 C98 O4_4 O4_3 93.8(14) . . . . ?
O4_3 C98 O4_4 C99_4 89.6(17) . . . . ?
C97 C98 O4_4 C99_4 -176.6(8) . . . . ?
O4_3 C98 O4_4 C99_3 58.7(12) . . . . ?
C97 C98 O4_4 C99_3 152.5(5) . . . . ?
O4_3 C98 O4_4 Li1 -71.4(13) . . . . ?
C97 C98 O4_4 Li1 22.4(8) . . . . ?
C99_4 C99_3 O4_4 O4_3 -176.2(17) . . . . ?
C99_4 C99_3 O4_4 C98 112.2(12) . . . . ?
O4_3 C99_3 O4_4 C98 -71.7(13) . . . . ?
O4_3 C99_3 O4_4 C99_4 176.2(17) . . . . ?
C99_4 C99_3 O4_4 Li1 -118.4(11) . . . . ?
O4_3 C99_3 O4_4 Li1 57.8(12) . . . . ?
O4_3 C99_3 C99_4 O4_4 -1.4(6) . . . . ?
O4_4 C99_3 C99_4 O4_3 1.4(6) . . . . ?
O4_3 O4_4 C99_4 C99_3 3.4(15) . . . . ?
C98 O4_4 C99_4 C99_3 -79.3(12) . . . . ?
Li1 O4_4 C99_4 C99_3 79.2(13) . . . . ?
C98 O4_4 C99_4 O4_3 -82.7(16) . . . . ?
C99_3 O4_4 C99_4 O4_3 -3.4(15) . . . . ?
Li1 O4_4 C99_4 O4_3 75.7(15) . . . . ?
O4_4 O4_3 C99_4 C99_3 -176.2(17) . . . . ?
C98 O4_3 C99_4 C99_3 -113.0(9) . . . . ?
Li1 O4_3 C99_4 C99_3 114.1(9) . . . . ?
C98 O4_3 C99_4 O4_4 63.2(14) . . . . ?
C99_3 O4_3 C99_4 O4_4 176.2(17) . . . . ?
Li1 O4_3 C99_4 O4_4 -69.7(14) . . . . ?
O5_6 C1_5 O5_5 C1_6 10(4) . . . . ?
C1_6 C1_5 O5_5 C2_5 -41.7(14) . . . . ?
O5_6 C1_5 O5_5 C2_5 -32(3) . . . . ?
C1_6 C1_5 O5_5 C2_6 -50.7(15) . . . . ?
O5_6 C1_5 O5_5 C2_6 -41(3) . . . . ?
C1_6 C1_5 O5_5 Li1 170.0(14) . . . . ?
O5_6 C1_5 O5_5 Li1 -180(100) . . . . ?
C1_6 O5_5 C2_5 C2_6 -177(2) . . . . ?
C1_5 O5_5 C2_5 C2_6 -156(2) . . . . ?
Li1 O5_5 C2_5 C2_6 -5(2) . . . . ?
C1_6 O5_5 C2_5 O5_6 129(3) . . . . ?
C1_5 O5_5 C2_5 O5_6 150(3) . . . . ?
C2_6 O5_5 C2_5 O5_6 -54(3) . . . . ?
Li1 O5_5 C2_5 O5_6 -58(3) . . . . ?
C1_6 O5_5 C2_5 C3_5 160.2(8) . . . . ?
C1_5 O5_5 C2_5 C3_5 -178.6(5) . . . . ?
C2_6 O5_5 C2_5 C3_5 -22.8(18) . . . . ?
Li1 O5_5 C2_5 C3_5 -27.4(6) . . . . ?
C1_5 O5_5 C2_5 C1_6 21.2(8) . . . . ?
C2_6 O5_5 C2_5 C1_6 177(2) . . . . ?
Li1 O5_5 C2_5 C1_6 172.4(9) . . . . ?
C2_6 C2_5 C3_5 C3_6 -44(4) . . . . ?
O5_6 C2_5 C3_5 C3_6 91(2) . . . . ?
O5_5 C2_5 C3_5 C3_6 83(2) . . . . ?
C1_6 C2_5 C3_5 C3_6 105(3) . . . . ?
O5_6 C2_5 C3_5 C2_6 135(3) . . . . ?
O5_5 C2_5 C3_5 C2_6 126(3) . . . . ?
C1_6 C2_5 C3_5 C2_6 148(3) . . . . ?
C2_6 C2_5 C3_5 O6_5 -71(3) . . . . ?
O5_6 C2_5 C3_5 O6_5 63.3(9) . . . . ?
O5_5 C2_5 C3_5 O6_5 54.8(6) . . . . ?
C1_6 C2_5 C3_5 O6_5 76.7(11) . . . . ?
C2_6 C2_5 C3_5 O6_6 -75(3) . . . . ?
O5_6 C2_5 C3_5 O6_6 59.3(9) . . . . ?
O5_5 C2_5 C3_5 O6_6 50.8(7) . . . . ?
C1_6 C2_5 C3_5 O6_6 72.7(12) . . . . ?
C2_6 C2_5 C3_5 O5_6 -135(3) . . . . ?
O5_5 C2_5 C3_5 O5_6 -8.5(8) . . . . ?
C1_6 C2_5 C3_5 O5_6 13.4(10) . . . . ?
C2_6 C3_5 O6_5 C3_6 140(2) . . . . ?
C2_5 C3_5 O6_5 C3_6 156(2) . . . . ?
O6_6 C3_5 O6_5 C3_6 -73(7) . . . . ?
O5_6 C3_5 O6_5 C3_6 -174(2) . . . . ?
C3_6 C3_5 O6_5 C4_5 16(2) . . . . ?
C2_6 C3_5 O6_5 C4_5 156.3(9) . . . . ?
C2_5 C3_5 O6_5 C4_5 172.0(5) . . . . ?
O6_6 C3_5 O6_5 C4_5 -57(6) . . . . ?
O5_6 C3_5 O6_5 C4_5 -157.5(6) . . . . ?
C3_6 C3_5 O6_5 C4_6 31(2) . . . . ?
C2_6 C3_5 O6_5 C4_6 171.2(10) . . . . ?
C2_5 C3_5 O6_5 C4_6 -173.1(7) . . . . ?
O6_6 C3_5 O6_5 C4_6 -42(6) . . . . ?
O5_6 C3_5 O6_5 C4_6 -142.6(9) . . . . ?
C3_6 C3_5 O6_5 C2_6 -140(2) . . . . ?
C2_5 C3_5 O6_5 C2_6 15.7(8) . . . . ?
O6_6 C3_5 O6_5 C2_6 147(6) . . . . ?
O5_6 C3_5 O6_5 C2_6 46.2(8) . . . . ?
C3_6 C3_5 O6_5 Li1 150(2) . . . . ?
C2_6 C3_5 O6_5 Li1 -69.5(9) . . . . ?
C2_5 C3_5 O6_5 Li1 -53.8(5) . . . . ?
O6_6 C3_5 O6_5 Li1 78(6) . . . . ?
O5_6 C3_5 O6_5 Li1 -23.3(5) . . . . ?
C3_6 O6_5 C4_5 C4_6 158.8(16) . . . . ?
C3_5 O6_5 C4_5 C4_6 151.6(14) . . . . ?
C2_6 O6_5 C4_5 C4_6 170.4(15) . . . . ?
Li1 O6_5 C4_5 C4_6 24.7(14) . . . . ?
C3_6 O6_5 C4_5 O6_6 168(3) . . . . ?
C3_5 O6_5 C4_5 O6_6 160(3) . . . . ?
C4_6 O6_5 C4_5 O6_6 9(3) . . . . ?
C2_6 O6_5 C4_5 O6_6 179(100) . . . . ?
Li1 O6_5 C4_5 O6_6 34(2) . . . . ?
C3_5 O6_5 C4_5 C3_6 -7.2(9) . . . . ?
C4_6 O6_5 C4_5 C3_6 -158.8(16) . . . . ?
C2_6 O6_5 C4_5 C3_6 11.6(10) . . . . ?
Li1 O6_5 C4_5 C3_6 -134.0(10) . . . . ?
O5_6 C1_5 C1_6 O5_5 -2.3(8) . . . . ?
O5_5 C1_5 C1_6 O5_6 2.3(8) . . . . ?
O5_5 C1_5 C1_6 C2_5 41.7(10) . . . . ?
O5_6 C1_5 C1_6 C2_5 39.4(11) . . . . ?
C2_5 O5_5 C1_6 C1_5 141.9(13) . . . . ?
C2_6 O5_5 C1_6 C1_5 140.9(12) . . . . ?
Li1 O5_5 C1_6 C1_5 -21(3) . . . . ?
C1_5 O5_5 C1_6 O5_6 -174(2) . . . . ?
C2_5 O5_5 C1_6 O5_6 -32(2) . . . . ?
C2_6 O5_5 C1_6 O5_6 -33(2) . . . . ?
Li1 O5_5 C1_6 O5_6 165(4) . . . . ?
C1_5 O5_5 C1_6 C2_5 -141.9(13) . . . . ?
C2_6 O5_5 C1_6 C2_5 -0.9(7) . . . . ?
Li1 O5_5 C1_6 C2_5 -163(2) . . . . ?
C2_6 C2_5 C1_6 C1_5 -48(6) . . . . ?
O5_6 C2_5 C1_6 C1_5 -72.2(19) . . . . ?
O5_5 C2_5 C1_6 C1_5 -55.8(15) . . . . ?
C3_5 C2_5 C1_6 C1_5 -89(2) . . . . ?
C2_6 C2_5 C1_6 O5_5 8(6) . . . . ?
O5_6 C2_5 C1_6 O5_5 -16.4(11) . . . . ?
C3_5 C2_5 C1_6 O5_5 -33.4(13) . . . . ?
C2_6 C2_5 C1_6 O5_6 24(5) . . . . ?
O5_5 C2_5 C1_6 O5_6 16.4(11) . . . . ?
C3_5 C2_5 C1_6 O5_6 -17.1(13) . . . . ?
C2_6 C2_5 O5_6 C1_6 -171.7(19) . . . . ?
O5_5 C2_5 O5_6 C1_6 -39(2) . . . . ?
C3_5 C2_5 O5_6 C1_6 170.1(8) . . . . ?
O5_5 C2_5 O5_6 C2_6 132(3) . . . . ?
C3_5 C2_5 O5_6 C2_6 -18.2(17) . . . . ?
C1_6 C2_5 O5_6 C2_6 171.7(19) . . . . ?
C2_6 C2_5 O5_6 C1_5 -153.8(18) . . . . ?
O5_5 C2_5 O5_6 C1_5 -21(2) . . . . ?
C3_5 C2_5 O5_6 C1_5 -172.0(6) . . . . ?
C1_6 C2_5 O5_6 C1_5 17.9(6) . . . . ?
C2_6 C2_5 O5_6 C3_5 18.2(17) . . . . ?
O5_5 C2_5 O5_6 C3_5 151(3) . . . . ?
C1_6 C2_5 O5_6 C3_5 -170.1(8) . . . . ?
C2_6 C2_5 O5_6 Li1 -33(2) . . . . ?
O5_5 C2_5 O5_6 Li1 100(3) . . . . ?
C3_5 C2_5 O5_6 Li1 -50.8(11) . . . . ?
C1_6 C2_5 O5_6 Li1 139.2(15) . . . . ?
C1_5 C1_6 O5_6 C2_5 129.8(16) . . . . ?
O5_5 C1_6 O5_6 C2_5 137(3) . . . . ?
C1_5 C1_6 O5_6 C2_6 125.9(16) . . . . ?
O5_5 C1_6 O5_6 C2_6 133(3) . . . . ?
C2_5 C1_6 O5_6 C2_6 -3.8(9) . . . . ?
O5_5 C1_6 O5_6 C1_5 7(2) . . . . ?
C2_5 C1_6 O5_6 C1_5 -129.8(16) . . . . ?
C1_5 C1_6 O5_6 C3_5 142.3(16) . . . . ?
O5_5 C1_6 O5_6 C3_5 149(3) . . . . ?
C2_5 C1_6 O5_6 C3_5 12.5(10) . . . . ?
C1_5 C1_6 O5_6 Li1 -14(2) . . . . ?
O5_5 C1_6 O5_6 Li1 -6.8(17) . . . . ?
C2_5 C1_6 O5_6 Li1 -143.4(15) . . . . ?
C1_6 C1_5 O5_6 C2_5 -52.5(17) . . . . ?
O5_5 C1_5 O5_6 C2_5 139(4) . . . . ?
O5_5 C1_5 O5_6 C1_6 -168(4) . . . . ?
C1_6 C1_5 O5_6 C2_6 -65.9(19) . . . . ?
O5_5 C1_5 O5_6 C2_6 126(4) . . . . ?
C1_6 C1_5 O5_6 C3_5 -68(2) . . . . ?
O5_5 C1_5 O5_6 C3_5 124(5) . . . . ?
C1_6 C1_5 O5_6 Li1 168.5(17) . . . . ?
O5_5 C1_5 O5_6 Li1 0(3) . . . . ?
C3_6 C3_5 O5_6 C2_5 -127(2) . . . . ?
C2_6 C3_5 O5_6 C2_5 -15.7(13) . . . . ?
O6_5 C3_5 O5_6 C2_5 -121.5(8) . . . . ?
O6_6 C3_5 O5_6 C2_5 -126.4(9) . . . . ?
C3_6 C3_5 O5_6 C1_6 -143(2) . . . . ?
C2_6 C3_5 O5_6 C1_6 -31.6(18) . . . . ?
O6_5 C3_5 O5_6 C1_6 -137.4(15) . . . . ?
C2_5 C3_5 O5_6 C1_6 -15.9(13) . . . . ?
O6_6 C3_5 O5_6 C1_6 -142.3(16) . . . . ?
C3_6 C3_5 O5_6 C2_6 -112(3) . . . . ?
O6_5 C3_5 O5_6 C2_6 -105.8(12) . . . . ?
C2_5 C3_5 O5_6 C2_6 15.7(13) . . . . ?
O6_6 C3_5 O5_6 C2_6 -110.7(13) . . . . ?
C3_6 C3_5 O5_6 C1_5 -108(3) . . . . ?
C2_6 C3_5 O5_6 C1_5 3.2(19) . . . . ?
O6_5 C3_5 O5_6 C1_5 -102.5(18) . . . . ?
C2_5 C3_5 O5_6 C1_5 19.0(14) . . . . ?
O6_6 C3_5 O5_6 C1_5 -107.4(18) . . . . ?
C3_6 C3_5 O5_6 Li1 17(2) . . . . ?
C2_6 C3_5 O5_6 Li1 128.8(13) . . . . ?
O6_5 C3_5 O5_6 Li1 23.0(5) . . . . ?
C2_5 C3_5 O5_6 Li1 144.5(10) . . . . ?
O6_6 C3_5 O5_6 Li1 18.1(6) . . . . ?
O5_6 C2_5 C2_6 C3_5 -49(3) . . . . ?
O5_5 C2_5 C2_6 C3_5 -63(3) . . . . ?
C1_6 C2_5 C2_6 C3_5 -69(7) . . . . ?
O5_5 C2_5 C2_6 O5_6 -14.2(9) . . . . ?
C3_5 C2_5 C2_6 O5_6 49(3) . . . . ?
C1_6 C2_5 C2_6 O5_6 -20(5) . . . . ?
O5_6 C2_5 C2_6 C3_6 -24(5) . . . . ?
O5_5 C2_5 C2_6 C3_6 -38(5) . . . . ?
C3_5 C2_5 C2_6 C3_6 25(3) . . . . ?
C1_6 C2_5 C2_6 C3_6 -44(9) . . . . ?
O5_6 C2_5 C2_6 O5_5 14.2(9) . . . . ?
C3_5 C2_5 C2_6 O5_5 63(3) . . . . ?
C1_6 C2_5 C2_6 O5_5 -6(4) . . . . ?
O5_6 C2_5 C2_6 O6_5 23(3) . . . . ?
O5_5 C2_5 C2_6 O6_5 9(3) . . . . ?
C3_5 C2_5 C2_6 O6_5 72(3) . . . . ?
C1_6 C2_5 C2_6 O6_5 3(7) . . . . ?
C3_6 C3_5 C2_6 C2_5 147(3) . . . . ?
O6_5 C3_5 C2_6 C2_5 113(3) . . . . ?
O6_6 C3_5 C2_6 C2_5 110(3) . . . . ?
O5_6 C3_5 C2_6 C2_5 33(2) . . . . ?
C3_6 C3_5 C2_6 O5_6 114(2) . . . . ?
O6_5 C3_5 C2_6 O5_6 79.2(10) . . . . ?
C2_5 C3_5 C2_6 O5_6 -33(2) . . . . ?
O6_6 C3_5 C2_6 O5_6 76.4(11) . . . . ?
O6_5 C3_5 C2_6 C3_6 -34.8(18) . . . . ?
C2_5 C3_5 C2_6 C3_6 -147(3) . . . . ?
O6_6 C3_5 C2_6 C3_6 -37.6(18) . . . . ?
O5_6 C3_5 C2_6 C3_6 -114(2) . . . . ?
C3_6 C3_5 C2_6 O5_5 108(2) . . . . ?
O6_5 C3_5 C2_6 O5_5 72.8(10) . . . . ?
C2_5 C3_5 C2_6 O5_5 -40(2) . . . . ?
O6_6 C3_5 C2_6 O5_5 69.9(11) . . . . ?
O5_6 C3_5 C2_6 O5_5 -6.5(6) . . . . ?
C3_6 C3_5 C2_6 O6_5 34.8(18) . . . . ?
C2_5 C3_5 C2_6 O6_5 -113(3) . . . . ?
O6_6 C3_5 C2_6 O6_5 -2.8(6) . . . . ?
O5_6 C3_5 C2_6 O6_5 -79.2(10) . . . . ?
C1_6 O5_6 C2_6 C2_5 9(2) . . . . ?
C1_5 O5_6 C2_6 C2_5 32(2) . . . . ?
C3_5 O5_6 C2_6 C2_5 -150(3) . . . . ?
Li1 O5_6 C2_6 C2_5 154.7(19) . . . . ?
C2_5 O5_6 C2_6 C3_5 150(3) . . . . ?
C1_6 O5_6 C2_6 C3_5 158.7(12) . . . . ?
C1_5 O5_6 C2_6 C3_5 -178.3(10) . . . . ?
Li1 O5_6 C2_6 C3_5 -55.7(13) . . . . ?
C2_5 O5_6 C2_6 C3_6 169(3) . . . . ?
C1_6 O5_6 C2_6 C3_6 178.3(11) . . . . ?
C1_5 O5_6 C2_6 C3_6 -158.8(10) . . . . ?
C3_5 O5_6 C2_6 C3_6 19.6(7) . . . . ?
Li1 O5_6 C2_6 C3_6 -36.2(13) . . . . ?
C2_5 O5_6 C2_6 O5_5 -66(4) . . . . ?
C1_6 O5_6 C2_6 O5_5 -57(3) . . . . ?
C1_5 O5_6 C2_6 O5_5 -34(2) . . . . ?
C3_5 O5_6 C2_6 O5_5 144(3) . . . . ?
Li1 O5_6 C2_6 O5_5 89(3) . . . . ?
C2_5 O5_6 C2_6 O6_5 -164(2) . . . . ?
C1_6 O5_6 C2_6 O6_5 -154.4(10) . . . . ?
C1_5 O5_6 C2_6 O6_5 -131.5(9) . . . . ?
C3_5 O5_6 C2_6 O6_5 46.8(8) . . . . ?
Li1 O5_6 C2_6 O6_5 -8.9(8) . . . . ?
C1_6 O5_5 C2_6 C2_5 3(2) . . . . ?
C1_5 O5_5 C2_6 C2_5 29(2) . . . . ?
Li1 O5_5 C2_6 C2_5 175.8(19) . . . . ?
C1_6 O5_5 C2_6 C3_5 144.2(13) . . . . ?
C1_5 O5_5 C2_6 C3_5 170.0(9) . . . . ?
C2_5 O5_5 C2_6 C3_5 141(3) . . . . ?
Li1 O5_5 C2_6 C3_5 -43.0(12) . . . . ?
C1_6 O5_5 C2_6 O5_6 107(3) . . . . ?
C1_5 O5_5 C2_6 O5_6 132(3) . . . . ?
C2_5 O5_5 C2_6 O5_6 104(4) . . . . ?
Li1 O5_5 C2_6 O5_6 -81(3) . . . . ?
C1_6 O5_5 C2_6 C3_6 165.6(12) . . . . ?
C1_5 O5_5 C2_6 C3_6 -168.6(9) . . . . ?
C2_5 O5_5 C2_6 C3_6 163(3) . . . . ?
Li1 O5_5 C2_6 C3_6 -21.6(11) . . . . ?
C1_6 O5_5 C2_6 O6_5 -170.5(9) . . . . ?
C1_5 O5_5 C2_6 O6_5 -144.8(5) . . . . ?
C2_5 O5_5 C2_6 O6_5 -174(2) . . . . ?
Li1 O5_5 C2_6 O6_5 2.2(6) . . . . ?
C3_6 O6_5 C2_6 C2_5 -144(3) . . . . ?
C3_5 O6_5 C2_6 C2_5 -123(3) . . . . ?
C4_5 O6_5 C2_6 C2_5 -159(2) . . . . ?
C4_6 O6_5 C2_6 C2_5 -146(2) . . . . ?
Li1 O6_5 C2_6 C2_5 -8(3) . . . . ?
C3_6 O6_5 C2_6 C3_5 -21.0(13) . . . . ?
C4_5 O6_5 C2_6 C3_5 -35.5(14) . . . . ?
C4_6 O6_5 C2_6 C3_5 -22(3) . . . . ?
Li1 O6_5 C2_6 C3_5 115.3(8) . . . . ?
C3_6 O6_5 C2_6 O5_6 -128.2(13) . . . . ?
C3_5 O6_5 C2_6 O5_6 -107.2(12) . . . . ?
C4_5 O6_5 C2_6 O5_6 -142.6(9) . . . . ?
C4_6 O6_5 C2_6 O5_6 -130(2) . . . . ?
Li1 O6_5 C2_6 O5_6 8.2(8) . . . . ?
C3_5 O6_5 C2_6 C3_6 21.0(13) . . . . ?
C4_5 O6_5 C2_6 C3_6 -14.4(13) . . . . ?
C4_6 O6_5 C2_6 C3_6 -1(2) . . . . ?
Li1 O6_5 C2_6 C3_6 136.4(11) . . . . ?
C3_6 O6_5 C2_6 O5_5 -138.4(12) . . . . ?
C3_5 O6_5 C2_6 O5_5 -117.4(12) . . . . ?
C4_5 O6_5 C2_6 O5_5 -152.9(7) . . . . ?
C4_6 O6_5 C2_6 O5_5 -140(2) . . . . ?
Li1 O6_5 C2_6 O5_5 -2.1(6) . . . . ?
C2_6 C3_5 C3_6 O6_5 -56(3) . . . . ?
C2_5 C3_5 C3_6 O6_5 -41(3) . . . . ?
O6_6 C3_5 C3_6 O6_5 7.3(9) . . . . ?
O5_6 C3_5 C3_6 O6_5 9(3) . . . . ?
C2_6 C3_5 C3_6 O6_6 -63(3) . . . . ?
O6_5 C3_5 C3_6 O6_6 -7.3(9) . . . . ?
C2_5 C3_5 C3_6 O6_6 -49(3) . . . . ?
O5_6 C3_5 C3_6 O6_6 1(3) . . . . ?
O6_5 C3_5 C3_6 C2_6 56(3) . . . . ?
C2_5 C3_5 C3_6 C2_6 14.8(12) . . . . ?
O6_6 C3_5 C3_6 C2_6 63(3) . . . . ?
O5_6 C3_5 C3_6 C2_6 64.7(18) . . . . ?
C2_6 C3_5 C3_6 C4_5 -98(6) . . . . ?
O6_5 C3_5 C3_6 C4_5 -42(5) . . . . ?
C2_5 C3_5 C3_6 C4_5 -84(7) . . . . ?
O6_6 C3_5 C3_6 C4_5 -35(5) . . . . ?
O5_6 C3_5 C3_6 C4_5 -34(7) . . . . ?
C4_5 O6_5 C3_6 C3_5 -165.3(18) . . . . ?
C4_6 O6_5 C3_6 C3_5 -156.6(16) . . . . ?
C2_6 O6_5 C3_6 C3_5 23.8(15) . . . . ?
Li1 O6_5 C3_6 C3_5 -37(2) . . . . ?
C3_5 O6_5 C3_6 O6_6 148(4) . . . . ?
C4_5 O6_5 C3_6 O6_6 -17(4) . . . . ?
C4_6 O6_5 C3_6 O6_6 -8(4) . . . . ?
C2_6 O6_5 C3_6 O6_6 172(4) . . . . ?
Li1 O6_5 C3_6 O6_6 111(4) . . . . ?
C3_5 O6_5 C3_6 C2_6 -23.8(15) . . . . ?
C4_5 O6_5 C3_6 C2_6 170.9(8) . . . . ?
C4_6 O6_5 C3_6 C2_6 179.6(8) . . . . ?
Li1 O6_5 C3_6 C2_6 -61.1(12) . . . . ?
C3_5 O6_5 C3_6 C4_5 165.3(18) . . . . ?
C4_6 O6_5 C3_6 C4_5 8.7(6) . . . . ?
C2_6 O6_5 C3_6 C4_5 -170.9(8) . . . . ?
Li1 O6_5 C3_6 C4_5 128.0(8) . . . . ?
C2_5 C2_6 C3_6 C3_5 -54(5) . . . . ?
O5_6 C2_6 C3_6 C3_5 -72(2) . . . . ?
O5_5 C2_6 C3_6 C3_5 -81(2) . . . . ?
O6_5 C2_6 C3_6 C3_5 -129(3) . . . . ?
C2_5 C2_6 C3_6 O6_5 75(5) . . . . ?
C3_5 C2_6 C3_6 O6_5 129(3) . . . . ?
O5_6 C2_6 C3_6 O6_5 57.2(14) . . . . ?
O5_5 C2_6 C3_6 O6_5 47.7(13) . . . . ?
C2_5 C2_6 C3_6 O6_6 73(5) . . . . ?
C3_5 C2_6 C3_6 O6_6 127(2) . . . . ?
O5_6 C2_6 C3_6 O6_6 55.5(14) . . . . ?
O5_5 C2_6 C3_6 O6_6 46.0(14) . . . . ?
O6_5 C2_6 C3_6 O6_6 -1.7(9) . . . . ?
C2_5 C2_6 C3_6 C4_5 90(5) . . . . ?
C3_5 C2_6 C3_6 C4_5 144(3) . . . . ?
O5_6 C2_6 C3_6 C4_5 72(2) . . . . ?
O5_5 C2_6 C3_6 C4_5 62(2) . . . . ?
O6_5 C2_6 C3_6 C4_5 14.6(12) . . . . ?
C4_6 C4_5 C3_6 C3_5 16(7) . . . . ?
O6_6 C4_5 C3_6 C3_5 44(6) . . . . ?
O6_5 C4_5 C3_6 C3_5 49(5) . . . . ?
C4_6 C4_5 C3_6 O6_5 -33(3) . . . . ?
O6_6 C4_5 C3_6 O6_5 -5.0(12) . . . . ?
C4_6 C4_5 C3_6 O6_6 -28(2) . . . . ?
O6_5 C4_5 C3_6 O6_6 5.0(12) . . . . ?
C4_6 C4_5 C3_6 C2_6 -51(3) . . . . ?
O6_6 C4_5 C3_6 C2_6 -22.5(19) . . . . ?
O6_5 C4_5 C3_6 C2_6 -17.6(14) . . . . ?
C4_6 C4_5 O6_6 C3_6 162.8(14) . . . . ?
O6_5 C4_5 O6_6 C3_6 -9(2) . . . . ?
O6_5 C4_5 O6_6 C4_6 -172(3) . . . . ?
C3_6 C4_5 O6_6 C4_6 -162.8(14) . . . . ?
C4_6 C4_5 O6_6 C3_5 158.3(12) . . . . ?
O6_5 C4_5 O6_6 C3_5 -13(2) . . . . ?
C3_6 C4_5 O6_6 C3_5 -4.6(7) . . . . ?
C4_6 C4_5 O6_6 Li1 50(2) . . . . ?
O6_5 C4_5 O6_6 Li1 -122(3) . . . . ?
C3_6 C4_5 O6_6 Li1 -113.2(16) . . . . ?
C3_5 C3_6 O6_6 C4_5 -165(2) . . . . ?
O6_5 C3_6 O6_6 C4_5 160(5) . . . . ?
C2_6 C3_6 O6_6 C4_5 168.0(11) . . . . ?
C3_5 C3_6 O6_6 C4_6 -155.7(19) . . . . ?
O6_5 C3_6 O6_6 C4_6 169(5) . . . . ?
C2_6 C3_6 O6_6 C4_6 177.5(10) . . . . ?
C4_5 C3_6 O6_6 C4_6 9.5(7) . . . . ?
O6_5 C3_6 O6_6 C3_5 -35(4) . . . . ?
C2_6 C3_6 O6_6 C3_5 -26.8(15) . . . . ?
C4_5 C3_6 O6_6 C3_5 165(2) . . . . ?
C3_5 C3_6 O6_6 Li1 -21(2) . . . . ?
O6_5 C3_6 O6_6 Li1 -56(4) . . . . ?
C2_6 C3_6 O6_6 Li1 -47.7(12) . . . . ?
C4_5 C3_6 O6_6 Li1 144.2(12) . . . . ?
C3_6 C3_5 O6_6 C4_5 15(2) . . . . ?
C2_6 C3_5 O6_6 C4_5 150.1(11) . . . . ?
O6_5 C3_5 O6_6 C4_5 116(7) . . . . ?
C2_5 C3_5 O6_6 C4_5 166.4(8) . . . . ?
O5_6 C3_5 O6_6 C4_5 -164.3(9) . . . . ?
C2_6 C3_5 O6_6 C3_6 135(2) . . . . ?
O6_5 C3_5 O6_6 C3_6 102(7) . . . . ?
C2_5 C3_5 O6_6 C3_6 152(2) . . . . ?
O5_6 C3_5 O6_6 C3_6 -179(100) . . . . ?
C3_6 C3_5 O6_6 C4_6 29(2) . . . . ?
C2_6 C3_5 O6_6 C4_6 164.1(13) . . . . ?
O6_5 C3_5 O6_6 C4_6 130(7) . . . . ?
C2_5 C3_5 O6_6 C4_6 -179.6(10) . . . . ?
O5_6 C3_5 O6_6 C4_6 -150.3(11) . . . . ?
C3_6 C3_5 O6_6 Li1 160(2) . . . . ?
C2_6 C3_5 O6_6 Li1 -64.2(10) . . . . ?
O6_5 C3_5 O6_6 Li1 -98(6) . . . . ?
C2_5 C3_5 O6_6 Li1 -47.8(7) . . . . ?
O5_6 C3_5 O6_6 Li1 -18.6(6) . . . . ?
O6_5 C4_5 C4_6 O6_6 2.9(9) . . . . ?
C3_6 C4_5 C4_6 O6_6 22.8(17) . . . . ?
O6_6 C4_5 C4_6 O6_5 -2.9(9) . . . . ?
C3_6 C4_5 C4_6 O6_5 19.9(15) . . . . ?
C3_6 O6_6 C4_6 C4_5 -18.1(14) . . . . ?
C3_5 O6_6 C4_6 C4_5 -27.3(15) . . . . ?
Li1 O6_6 C4_6 C4_5 -148.9(15) . . . . ?
C4_5 O6_6 C4_6 O6_5 12(3) . . . . ?
C3_6 O6_6 C4_6 O6_5 -7(3) . . . . ?
C3_5 O6_6 C4_6 O6_5 -16(3) . . . . ?
Li1 O6_6 C4_6 O6_5 -137(4) . . . . ?
C3_6 O6_5 C4_6 C4_5 -22.5(17) . . . . ?
C3_5 O6_5 C4_6 C4_5 -36.8(17) . . . . ?
C2_6 O6_5 C4_6 C4_5 -21(3) . . . . ?
Li1 O6_5 C4_6 C4_5 -158.6(13) . . . . ?
C3_6 O6_5 C4_6 O6_6 171(4) . . . . ?
C3_5 O6_5 C4_6 O6_6 157(4) . . . . ?
C4_5 O6_5 C4_6 O6_6 -167(4) . . . . ?
C2_6 O6_5 C4_6 O6_6 172(5) . . . . ?
Li1 O6_5 C4_6 O6_6 35(4) . . . . ?
C104 O7 C105 C106 176.1(2) . . . . ?
Li2 O7 C105 C106 30.2(3) . . . . ?
O7 C105 C106 O8 -54.0(3) . . . . ?
C105 C106 O8 C107 -160.9(2) . . . . ?
C105 C106 O8 Li2 50.4(2) . . . . ?
C108 O9 C109 C110 177.0(2) . . . . ?
Li2 O9 C109 C110 -24.2(3) . . . . ?
O9 C109 C110 O10 42.7(3) . . . . ?
C109 C110 O10 C111 175.1(3) . . . . ?
C109 C110 O10 Li2 -40.4(3) . . . . ?
C112 O11 C113 C114 179.5(2) . . . . ?
Li2 O11 C113 C114 35.5(3) . . . . ?
O11 C113 C114 O12 -56.9(3) . . . . ?
C113 C114 O12 C115 180.0(2) . . . . ?
C113 C114 O12 Li2 49.0(3) . . . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.049



