# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ae450_crystal2
_database_code_depnum_ccdc_archive 'CCDC 1494581'
_audit_update_record             
;
2016-07-18 deposited with the CCDC.
2016-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 B N'
_chemical_formula_sum            'C33 H32 B N'
_chemical_formula_weight         453.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8135(10)
_cell_length_b                   12.3648(19)
_cell_length_c                   12.4862(16)
_cell_angle_alpha                100.198(12)
_cell_angle_beta                 93.594(10)
_cell_angle_gamma                92.798(11)
_cell_volume                     1182.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6120
_cell_measurement_theta_min      2.0690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1452
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9631
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.514
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0730820000
_diffrn_orient_matrix_UB_12      -0.0008843000
_diffrn_orient_matrix_UB_13      0.0335991000
_diffrn_orient_matrix_UB_21      0.0413559000
_diffrn_orient_matrix_UB_22      -0.0253337000
_diffrn_orient_matrix_UB_23      -0.0439357000
_diffrn_orient_matrix_UB_31      0.0279486000
_diffrn_orient_matrix_UB_32      0.0507380000
_diffrn_orient_matrix_UB_33      -0.0099618000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2270
_reflns_number_total             4194
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00D), C00H(H00E,H00F), C00I(H00H,H00I), C00K(H00K,H00L), C00S(H00U,
 H00V), C00U(H00X,H00Y), C00W(H00,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00G(H00G), C00J(H00J), C00N(H00P), C00O(H00Q),
 C00P(H00R), C00Q(H00S), C00R(H00T), C00T(H00W), C00V(H00Z), C00X(H0AA)
2.c Idealised Me refined as rotating group:
 C00L(H00M,H00N,H00O), C00Y(H1AA,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N001 N 0.5002(3) 0.3343(2) 0.5400(2) 0.0281(7) Uani 1 1 d . . . . .
C002 C 1.1731(4) 0.1147(3) 0.6036(3) 0.0255(8) Uani 1 1 d . . . . .
C003 C 1.0662(4) 0.1372(3) 0.7955(3) 0.0259(8) Uani 1 1 d . . . . .
C004 C 1.0213(4) 0.1539(3) 0.5584(3) 0.0233(8) Uani 1 1 d . . . . .
C005 C 0.7281(4) 0.2465(3) 0.4765(3) 0.0260(8) Uani 1 1 d . . . . .
C006 C 1.1973(4) 0.1087(3) 0.7215(3) 0.0266(8) Uani 1 1 d . . . . .
C007 C 0.5809(4) 0.2977(3) 0.4446(3) 0.0270(8) Uani 1 1 d . . . . .
C008 C 0.7347(4) 0.2494(3) 0.5901(3) 0.0260(8) Uani 1 1 d . . . . .
C009 C 1.0022(4) 0.1565(3) 0.4432(3) 0.0249(8) Uani 1 1 d . . . . .
C00A C 0.5915(4) 0.3047(3) 0.6249(3) 0.0295(9) Uani 1 1 d . . . . .
H00A H 0.5617 0.3196 0.6984 0.035 Uiso 1 1 calc R . . . .
C00B C 0.8427(4) 0.2011(3) 0.4002(3) 0.0254(8) Uani 1 1 d . . . . .
C00C C 1.3015(4) 0.0806(3) 0.5353(3) 0.0298(9) Uani 1 1 d . . . . .
H00C H 1.4027 0.0534 0.5644 0.036 Uiso 1 1 calc R . . . .
C00D C 0.9106(4) 0.1782(3) 0.7586(3) 0.0289(9) Uani 1 1 d . . . . .
C00E C 1.1385(4) 0.1228(3) 0.3773(3) 0.0265(8) Uani 1 1 d . . . . .
C00F C 0.3352(4) 0.3884(3) 0.5420(3) 0.0307(9) Uani 1 1 d . . . . .
H00B H 0.2459 0.3386 0.4958 0.037 Uiso 1 1 calc R . . . .
H00D H 0.3481 0.4563 0.5108 0.037 Uiso 1 1 calc R . . . .
C00G C 0.7915(4) 0.2036(3) 0.2915(3) 0.0354(9) Uani 1 1 d . . . . .
H00G H 0.8606 0.1713 0.2359 0.042 Uiso 1 1 calc R . . . .
C00H C -0.1205(4) 0.5489(3) 0.7889(3) 0.0332(9) Uani 1 1 d . . . . .
H00E H -0.1085 0.6223 0.7679 0.040 Uiso 1 1 calc R . . . .
H00F H -0.2118 0.5045 0.7392 0.040 Uiso 1 1 calc R . . . .
C00I C 0.2774(4) 0.4174(3) 0.6567(3) 0.0310(9) Uani 1 1 d . . . . .
H00H H 0.3670 0.4670 0.7028 0.037 Uiso 1 1 calc R . . . .
H00I H 0.2647 0.3494 0.6878 0.037 Uiso 1 1 calc R . . . .
C00J C 1.2839(4) 0.0856(3) 0.4267(3) 0.0328(9) Uani 1 1 d . . . . .
H00J H 1.3750 0.0626 0.3828 0.039 Uiso 1 1 calc R . . . .
C00K C -0.3389(4) 0.6225(3) 0.9240(3) 0.0326(9) Uani 1 1 d . . . . .
H00K H -0.3233 0.6967 0.9053 0.039 Uiso 1 1 calc R . . . .
H00L H -0.4340 0.5817 0.8749 0.039 Uiso 1 1 calc R . . . .
C00L C 1.1447(4) 0.1254(3) 0.2570(3) 0.0338(9) Uani 1 1 d . . . . .
H00M H 1.0614 0.0694 0.2151 0.051 Uiso 1 1 calc GR . . . .
H00N H 1.2603 0.1101 0.2346 0.051 Uiso 1 1 calc GR . . . .
H00O H 1.1162 0.1982 0.2433 0.051 Uiso 1 1 calc GR . . . .
C00M C 1.0929(4) 0.1243(3) 0.9061(3) 0.0299(8) Uani 1 1 d . . . . .
C00N C 1.2487(4) 0.0843(3) 0.9436(3) 0.0346(9) Uani 1 1 d . . . . .
H00P H 1.2656 0.0742 1.0171 0.042 Uiso 1 1 calc R . . . .
C00O C 1.3731(5) 0.0605(3) 0.8736(3) 0.0422(11) Uani 1 1 d . . . . .
H00Q H 1.4785 0.0350 0.8986 0.051 Uiso 1 1 calc R . . . .
C00P C 0.5344(4) 0.3015(3) 0.3369(3) 0.0312(9) Uani 1 1 d . . . . .
H00R H 0.4348 0.3360 0.3161 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.7873(4) 0.2010(3) 0.8331(3) 0.0402(10) Uani 1 1 d . . . . .
H00S H 0.6817 0.2270 0.8092 0.048 Uiso 1 1 calc R . . . .
C00R C 0.6408(4) 0.2524(3) 0.2615(3) 0.0384(10) Uani 1 1 d . . . . .
H00T H 0.6115 0.2514 0.1863 0.046 Uiso 1 1 calc R . . . .
C00S C 0.1067(4) 0.4736(3) 0.6598(3) 0.0342(9) Uani 1 1 d . . . . .
H00U H 0.1209 0.5448 0.6346 0.041 Uiso 1 1 calc R . . . .
H00V H 0.0181 0.4266 0.6101 0.041 Uiso 1 1 calc R . . . .
C00T C 1.3472(5) 0.0732(3) 0.7645(3) 0.0392(10) Uani 1 1 d . . . . .
H00W H 1.4373 0.0565 0.7177 0.047 Uiso 1 1 calc R . . . .
C00U C 0.0492(4) 0.4928(3) 0.7756(3) 0.0355(9) Uani 1 1 d . . . . .
H00X H 0.1401 0.5387 0.8243 0.043 Uiso 1 1 calc R . . . .
H00Y H 0.0376 0.4210 0.7999 0.043 Uiso 1 1 calc R . . . .
C00V C 0.9620(4) 0.1505(3) 0.9779(3) 0.0403(10) Uani 1 1 d . . . . .
H00Z H 0.9791 0.1423 1.0519 0.048 Uiso 1 1 calc R . . . .
C00W C -0.1734(4) 0.5621(3) 0.9058(3) 0.0371(10) Uani 1 1 d . . . . .
H00 H -0.0791 0.6031 0.9555 0.045 Uiso 1 1 calc R . . . .
H H -0.1896 0.4882 0.9253 0.045 Uiso 1 1 calc R . . . .
C00X C 0.8107(5) 0.1875(4) 0.9413(3) 0.0470(11) Uani 1 1 d . . . . .
H0AA H 0.7223 0.2039 0.9894 0.056 Uiso 1 1 calc R . . . .
C00Y C -0.3867(5) 0.6336(3) 1.0423(3) 0.0429(10) Uani 1 1 d . . . . .
H1AA H -0.4942 0.6709 1.0505 0.064 Uiso 1 1 calc GR . . . .
HA H -0.2950 0.6768 1.0909 0.064 Uiso 1 1 calc GR . . . .
HB H -0.4015 0.5603 1.0612 0.064 Uiso 1 1 calc GR . . . .
B00Z B 0.8837(5) 0.1940(3) 0.6389(3) 0.0264(9) 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
N001 C007 1.397(4) . ?
N001 C00A 1.354(4) . ?
N001 C00F 1.481(4) . ?
C002 C004 1.425(4) . ?
C002 C006 1.487(5) . ?
C002 C00C 1.391(4) . ?
C003 C006 1.438(4) . ?
C003 C00D 1.421(4) . ?
C003 C00M 1.422(5) . ?
C004 C009 1.443(4) . ?
C004 B00Z 1.556(5) . ?
C005 C007 1.409(4) . ?
C005 C008 1.410(4) . ?
C005 C00B 1.412(4) . ?
C006 C00T 1.381(4) . ?
C007 C00P 1.380(5) . ?
C008 C00A 1.392(4) . ?
C008 B00Z 1.527(5) . ?
C009 C00B 1.495(4) . ?
C009 C00E 1.420(4) . ?
C00A H00A 0.9500 . ?
C00B C00G 1.397(5) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.366(5) . ?
C00D C00Q 1.385(4) . ?
C00D B00Z 1.544(5) . ?
C00E C00J 1.395(4) . ?
C00E C00L 1.511(4) . ?
C00F H00B 0.9900 . ?
C00F H00D 0.9900 . ?
C00F C00I 1.517(4) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.409(4) . ?
C00H H00E 0.9900 . ?
C00H H00F 0.9900 . ?
C00H C00U 1.531(4) . ?
C00H C00W 1.525(5) . ?
C00I H00H 0.9900 . ?
C00I H00I 0.9900 . ?
C00I C00S 1.533(4) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9900 . ?
C00K H00L 0.9900 . ?
C00K C00W 1.534(4) . ?
C00K C00Y 1.530(5) . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00M C00N 1.419(4) . ?
C00M C00V 1.413(4) . ?
C00N H00P 0.9500 . ?
C00N C00O 1.356(5) . ?
C00O H00Q 0.9500 . ?
C00O C00T 1.402(5) . ?
C00P H00R 0.9500 . ?
C00P C00R 1.375(4) . ?
C00Q H00S 0.9500 . ?
C00Q C00X 1.392(5) . ?
C00R H00T 0.9500 . ?
C00S H00U 0.9900 . ?
C00S H00V 0.9900 . ?
C00S C00U 1.523(5) . ?
C00T H00W 0.9500 . ?
C00U H00X 0.9900 . ?
C00U H00Y 0.9900 . ?
C00V H00Z 0.9500 . ?
C00V C00X 1.369(5) . ?
C00W H00 0.9900 . ?
C00W H 0.9900 . ?
C00X H0AA 0.9500 . ?
C00Y H1AA 0.9800 . ?
C00Y HA 0.9800 . ?
C00Y HB 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
C007 N001 C00F 123.7(3) . . ?
C00A N001 C007 108.5(3) . . ?
C00A N001 C00F 127.6(3) . . ?
C004 C002 C006 121.9(3) . . ?
C00C C002 C004 118.9(3) . . ?
C00C C002 C006 119.2(3) . . ?
C00D C003 C006 120.3(3) . . ?
C00M C003 C006 119.7(3) . . ?
C00M C003 C00D 120.0(3) . . ?
C002 C004 C009 119.9(3) . . ?
C002 C004 B00Z 116.8(3) . . ?
C009 C004 B00Z 123.3(3) . . ?
C007 C005 C008 109.2(3) . . ?
C007 C005 C00B 121.7(3) . . ?
C008 C005 C00B 129.1(3) . . ?
C003 C006 C002 122.1(3) . . ?
C00T C006 C002 121.1(3) . . ?
C00T C006 C003 116.8(3) . . ?
N001 C007 C005 106.3(3) . . ?
C00P C007 N001 131.2(3) . . ?
C00P C007 C005 122.5(3) . . ?
C005 C008 B00Z 116.5(3) . . ?
C00A C008 C005 104.9(3) . . ?
C00A C008 B00Z 138.5(3) . . ?
C004 C009 C00B 117.9(3) . . ?
C00E C009 C004 119.0(3) . . ?
C00E C009 C00B 123.0(3) . . ?
N001 C00A C008 111.1(3) . . ?
N001 C00A H00A 124.5 . . ?
C008 C00A H00A 124.5 . . ?
C005 C00B C009 117.6(3) . . ?
C00G C00B C005 114.8(3) . . ?
C00G C00B C009 127.6(3) . . ?
C002 C00C H00C 119.6 . . ?
C00J C00C C002 120.8(3) . . ?
C00J C00C H00C 119.6 . . ?
C003 C00D B00Z 119.8(3) . . ?
C00Q C00D C003 117.5(3) . . ?
C00Q C00D B00Z 122.7(3) . . ?
C009 C00E C00L 126.3(3) . . ?
C00J C00E C009 118.2(3) . . ?
C00J C00E C00L 115.5(3) . . ?
N001 C00F H00B 109.2 . . ?
N001 C00F H00D 109.2 . . ?
N001 C00F C00I 112.0(3) . . ?
H00B C00F H00D 107.9 . . ?
C00I C00F H00B 109.2 . . ?
C00I C00F H00D 109.2 . . ?
C00B C00G H00G 118.9 . . ?
C00B C00G C00R 122.2(3) . . ?
C00R C00G H00G 118.9 . . ?
H00E C00H H00F 107.9 . . ?
C00U C00H H00E 109.2 . . ?
C00U C00H H00F 109.2 . . ?
C00W C00H H00E 109.2 . . ?
C00W C00H H00F 109.2 . . ?
C00W C00H C00U 111.9(3) . . ?
C00F C00I H00H 109.1 . . ?
C00F C00I H00I 109.1 . . ?
C00F C00I C00S 112.4(3) . . ?
H00H C00I H00I 107.9 . . ?
C00S C00I H00H 109.1 . . ?
C00S C00I H00I 109.1 . . ?
C00C C00J C00E 123.2(3) . . ?
C00C C00J H00J 118.4 . . ?
C00E C00J H00J 118.4 . . ?
H00K C00K H00L 107.9 . . ?
C00W C00K H00K 109.3 . . ?
C00W C00K H00L 109.3 . . ?
C00Y C00K H00K 109.3 . . ?
C00Y C00K H00L 109.3 . . ?
C00Y C00K C00W 111.7(3) . . ?
C00E C00L H00M 109.5 . . ?
C00E C00L H00N 109.5 . . ?
C00E C00L H00O 109.5 . . ?
H00M C00L H00N 109.5 . . ?
H00M C00L H00O 109.5 . . ?
H00N C00L H00O 109.5 . . ?
C00N C00M C003 120.2(3) . . ?
C00V C00M C003 119.3(3) . . ?
C00V C00M C00N 120.5(3) . . ?
C00M C00N H00P 120.3 . . ?
C00O C00N C00M 119.5(3) . . ?
C00O C00N H00P 120.3 . . ?
C00N C00O H00Q 119.8 . . ?
C00N C00O C00T 120.4(3) . . ?
C00T C00O H00Q 119.8 . . ?
C007 C00P H00R 121.9 . . ?
C00R C00P C007 116.1(3) . . ?
C00R C00P H00R 121.9 . . ?
C00D C00Q H00S 118.4 . . ?
C00D C00Q C00X 123.1(3) . . ?
C00X C00Q H00S 118.4 . . ?
C00G C00R H00T 118.7 . . ?
C00P C00R C00G 122.5(3) . . ?
C00P C00R H00T 118.7 . . ?
C00I C00S H00U 109.7 . . ?
C00I C00S H00V 109.7 . . ?
H00U C00S H00V 108.2 . . ?
C00U C00S C00I 109.8(3) . . ?
C00U C00S H00U 109.7 . . ?
C00U C00S H00V 109.7 . . ?
C006 C00T C00O 123.4(3) . . ?
C006 C00T H00W 118.3 . . ?
C00O C00T H00W 118.3 . . ?
C00H C00U H00X 108.6 . . ?
C00H C00U H00Y 108.6 . . ?
C00S C00U C00H 114.6(3) . . ?
C00S C00U H00X 108.6 . . ?
C00S C00U H00Y 108.6 . . ?
H00X C00U H00Y 107.6 . . ?
C00M C00V H00Z 119.8 . . ?
C00X C00V C00M 120.4(3) . . ?
C00X C00V H00Z 119.8 . . ?
C00H C00W C00K 113.6(3) . . ?
C00H C00W H00 108.8 . . ?
C00H C00W H 108.8 . . ?
C00K C00W H00 108.8 . . ?
C00K C00W H 108.8 . . ?
H00 C00W H 107.7 . . ?
C00Q C00X H0AA 120.2 . . ?
C00V C00X C00Q 119.6(3) . . ?
C00V C00X H0AA 120.2 . . ?
C00K C00Y H1AA 109.5 . . ?
C00K C00Y HA 109.5 . . ?
C00K C00Y HB 109.5 . . ?
H1AA C00Y HA 109.5 . . ?
H1AA C00Y HB 109.5 . . ?
HA C00Y HB 109.5 . . ?
C008 B00Z C004 115.1(3) . . ?
C008 B00Z C00D 126.2(3) . . ?
C00D B00Z C004 118.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C007 C00P C00R -176.9(4) . . . . ?
N001 C00F C00I C00S 180.0(3) . . . . ?
C002 C004 C009 C00B -178.4(3) . . . . ?
C002 C004 C009 C00E -1.9(5) . . . . ?
C002 C004 B00Z C008 172.1(3) . . . . ?
C002 C004 B00Z C00D -6.2(5) . . . . ?
C002 C006 C00T C00O -176.6(4) . . . . ?
C002 C00C C00J C00E -1.0(6) . . . . ?
C003 C006 C00T C00O 2.3(6) . . . . ?
C003 C00D C00Q C00X 1.2(6) . . . . ?
C003 C00D B00Z C004 5.8(5) . . . . ?
C003 C00D B00Z C008 -172.3(3) . . . . ?
C003 C00M C00N C00O 1.3(6) . . . . ?
C003 C00M C00V C00X 0.2(6) . . . . ?
C004 C002 C006 C003 2.9(5) . . . . ?
C004 C002 C006 C00T -178.3(4) . . . . ?
C004 C002 C00C C00J 0.8(5) . . . . ?
C004 C009 C00B C005 5.3(5) . . . . ?
C004 C009 C00B C00G -174.6(4) . . . . ?
C004 C009 C00E C00J 1.7(5) . . . . ?
C004 C009 C00E C00L -176.8(3) . . . . ?
C005 C007 C00P C00R -0.2(5) . . . . ?
C005 C008 C00A N001 0.2(4) . . . . ?
C005 C008 B00Z C004 7.1(5) . . . . ?
C005 C008 B00Z C00D -174.7(3) . . . . ?
C005 C00B C00G C00R 2.8(5) . . . . ?
C006 C002 C004 C009 -179.0(3) . . . . ?
C006 C002 C004 B00Z 2.0(5) . . . . ?
C006 C002 C00C C00J -179.6(3) . . . . ?
C006 C003 C00D C00Q 178.1(3) . . . . ?
C006 C003 C00D B00Z -1.1(5) . . . . ?
C006 C003 C00M C00N 0.5(5) . . . . ?
C006 C003 C00M C00V -178.7(3) . . . . ?
C007 N001 C00A C008 0.7(4) . . . . ?
C007 N001 C00F C00I 179.0(3) . . . . ?
C007 C005 C008 C00A -1.0(4) . . . . ?
C007 C005 C008 B00Z 178.1(3) . . . . ?
C007 C005 C00B C009 175.3(3) . . . . ?
C007 C005 C00B C00G -4.7(5) . . . . ?
C007 C00P C00R C00G -1.8(6) . . . . ?
C008 C005 C007 N001 1.4(4) . . . . ?
C008 C005 C007 C00P -176.0(3) . . . . ?
C008 C005 C00B C009 -5.1(6) . . . . ?
C008 C005 C00B C00G 174.8(4) . . . . ?
C009 C004 B00Z C008 -6.8(5) . . . . ?
C009 C004 B00Z C00D 174.8(3) . . . . ?
C009 C00B C00G C00R -177.2(4) . . . . ?
C009 C00E C00J C00C -0.3(5) . . . . ?
C00A N001 C007 C005 -1.3(4) . . . . ?
C00A N001 C007 C00P 175.9(4) . . . . ?
C00A N001 C00F C00I 4.1(5) . . . . ?
C00A C008 B00Z C004 -174.2(4) . . . . ?
C00A C008 B00Z C00D 4.0(7) . . . . ?
C00B C005 C007 N001 -178.9(3) . . . . ?
C00B C005 C007 C00P 3.6(6) . . . . ?
C00B C005 C008 C00A 179.4(4) . . . . ?
C00B C005 C008 B00Z -1.5(5) . . . . ?
C00B C009 C00E C00J 178.0(3) . . . . ?
C00B C009 C00E C00L -0.5(6) . . . . ?
C00B C00G C00R C00P 0.4(6) . . . . ?
C00C C002 C004 C009 0.6(5) . . . . ?
C00C C002 C004 B00Z -178.4(3) . . . . ?
C00C C002 C006 C003 -176.7(3) . . . . ?
C00C C002 C006 C00T 2.1(5) . . . . ?
C00D C003 C006 C002 -3.3(5) . . . . ?
C00D C003 C006 C00T 177.8(3) . . . . ?
C00D C003 C00M C00N -179.5(3) . . . . ?
C00D C003 C00M C00V 1.3(5) . . . . ?
C00D C00Q C00X C00V 0.3(6) . . . . ?
C00E C009 C00B C005 -171.0(3) . . . . ?
C00E C009 C00B C00G 9.0(6) . . . . ?
C00F N001 C007 C005 -177.0(3) . . . . ?
C00F N001 C007 C00P 0.1(6) . . . . ?
C00F N001 C00A C008 176.2(3) . . . . ?
C00F C00I C00S C00U 175.8(3) . . . . ?
C00I C00S C00U C00H 179.9(3) . . . . ?
C00L C00E C00J C00C 178.3(3) . . . . ?
C00M C003 C006 C002 176.7(3) . . . . ?
C00M C003 C006 C00T -2.2(5) . . . . ?
C00M C003 C00D C00Q -2.0(5) . . . . ?
C00M C003 C00D B00Z 178.9(3) . . . . ?
C00M C00N C00O C00T -1.3(6) . . . . ?
C00M C00V C00X C00Q -1.0(6) . . . . ?
C00N C00M C00V C00X -179.0(4) . . . . ?
C00N C00O C00T C006 -0.6(6) . . . . ?
C00Q C00D B00Z C004 -173.3(3) . . . . ?
C00Q C00D B00Z C008 8.6(6) . . . . ?
C00U C00H C00W C00K 177.4(3) . . . . ?
C00V C00M C00N C00O -179.5(4) . . . . ?
C00W C00H C00U C00S 178.1(3) . . . . ?
C00Y C00K C00W C00H 179.9(3) . . . . ?
B00Z C004 C009 C00B 0.6(5) . . . . ?
B00Z C004 C009 C00E 177.1(3) . . . . ?
B00Z C008 C00A N001 -178.6(4) . . . . ?
B00Z C00D C00Q C00X -179.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Moisture-sensitive'
