# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_rei1027m_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1948002'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 B2 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         600.36

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.9487(3)
_cell_length_b                   20.3068(7)
_cell_length_c                   17.8492(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.5939(14)
_cell_angle_gamma                90
_cell_volume                     3215.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.3022
_cell_measurement_theta_max      26.4809
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            7156
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_full        27.21
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

Refined as a 3-component twin.
;

_reflns_number_total             7156
_reflns_number_gt                5161
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1499
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         7156
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+0.4071P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.5958(2) 0.79934(9) 0.63428(12) 0.0234(4) Uani d . . . 1 . .
B B2 0.5131(2) 0.67918(9) 0.68941(12) 0.0214(4) Uani d . . . 1 . .
C C1 0.6453(2) 0.87069(8) 0.60744(11) 0.0264(4) Uani d . . . 1 . .
C C2 0.7888(2) 0.88289(9) 0.58792(12) 0.0339(5) Uani d . . . 1 . .
H H2 0.855858 0.846945 0.585314 0.041 Uiso calc U . R 1 . .
C C3 0.8367(3) 0.94589(11) 0.57220(14) 0.0473(6) Uani d . . . 1 . .
H H3 0.935111 0.952383 0.559117 0.057 Uiso calc U . R 1 . .
C C4 0.7414(3) 0.99920(11) 0.57555(16) 0.0550(7) Uani d . . . 1 . .
H H4 0.773831 1.042316 0.564743 0.066 Uiso calc U . R 1 . .
C C5 0.5995(3) 0.98901(10) 0.59469(15) 0.0502(7) Uani d . . . 1 . .
H H5 0.533184 1.025272 0.597063 0.06 Uiso calc U . R 1 . .
C C6 0.5523(2) 0.92586(9) 0.61060(13) 0.0357(5) Uani d . . . 1 . .
H H6 0.453944 0.919957 0.624037 0.043 Uiso calc U . R 1 . .
C C7 0.63541(19) 0.78674(8) 0.72468(11) 0.0221(4) Uani d . . . 1 . .
C C8 0.6558(2) 0.72266(9) 0.82591(11) 0.0248(4) Uani d . . . 1 . .
H H8 0.644423 0.686106 0.8579 0.03 Uiso calc U . R 1 . .
C C9 0.7358(2) 0.77767(9) 0.84510(11) 0.0273(4) Uani d . . . 1 . .
H H9 0.791119 0.787069 0.89307 0.033 Uiso calc U . R 1 . .
C C10 0.7954(2) 0.88242(9) 0.78086(13) 0.0350(5) Uani d . . . 1 . .
H H10A 0.900016 0.876711 0.771411 0.052 Uiso calc U . R 1 . .
H H10B 0.793764 0.904337 0.829661 0.052 Uiso calc U . R 1 . .
H H10C 0.740995 0.909403 0.740621 0.052 Uiso calc U . R 1 . .
C C11 0.37958(18) 0.72490(8) 0.64358(10) 0.0220(4) Uani d . . . 1 . .
C C12 0.30435(19) 0.80868(9) 0.56743(11) 0.0265(4) Uani d . . . 1 . .
H H12 0.305233 0.848855 0.540225 0.032 Uiso calc U . R 1 . .
C C13 0.1889(2) 0.76604(9) 0.56432(11) 0.0290(4) Uani d . . . 1 . .
H H13 0.092821 0.770722 0.53508 0.035 Uiso calc U . R 1 . .
C C14 0.1423(2) 0.65727(9) 0.62332(12) 0.0320(4) Uani d . . . 1 . .
H H14A 0.178388 0.618795 0.597824 0.048 Uiso calc U . R 1 . .
H H14B 0.037554 0.666495 0.602474 0.048 Uiso calc U . R 1 . .
H H14C 0.148068 0.648303 0.677575 0.048 Uiso calc U . R 1 . .
C C15 0.66857(18) 0.73324(8) 0.59933(10) 0.0203(4) Uani d . . . 1 . .
C C16 0.74470(18) 0.73431(7) 0.54135(10) 0.0203(4) Uani d . . . 1 . .
C C17 0.77064(18) 0.72553(8) 0.41355(11) 0.0217(4) Uani d . . . 1 . .
C C18 0.8453(2) 0.67744(8) 0.37554(11) 0.0241(4) Uani d . . . 1 . .
C C19 0.9721(2) 0.63837(9) 0.41788(12) 0.0308(4) Uani d . . . 1 . .
H H19A 0.93198 0.609107 0.454065 0.046 Uiso calc U . R 1 . .
H H19B 1.045794 0.668502 0.445068 0.046 Uiso calc U . R 1 . .
H H19C 1.021108 0.612049 0.382087 0.046 Uiso calc U . R 1 . .
C C20 0.7957(2) 0.66493(8) 0.30026(12) 0.0288(4) Uani d . . . 1 . .
H H20 0.846081 0.632832 0.274074 0.035 Uiso calc U . R 1 . .
C C21 0.6736(2) 0.69845(9) 0.26238(12) 0.0306(4) Uani d . . . 1 . .
H H21 0.639268 0.68878 0.210903 0.037 Uiso calc U . R 1 . .
C C22 0.6022(2) 0.74602(9) 0.30000(11) 0.0285(4) Uani d . . . 1 . .
H H22 0.51907 0.769097 0.273628 0.034 Uiso calc U . R 1 . .
C C23 0.64901(19) 0.76113(8) 0.37575(11) 0.0236(4) Uani d . . . 1 . .
C C24 0.5699(2) 0.81433(9) 0.41453(12) 0.0287(4) Uani d . . . 1 . .
H H24A 0.506488 0.79411 0.448954 0.043 Uiso calc U . R 1 . .
H H24B 0.506867 0.840538 0.376531 0.043 Uiso calc U . R 1 . .
H H24C 0.645002 0.842894 0.443295 0.043 Uiso calc U . R 1 . .
C C25 0.68486(18) 0.61445(8) 0.60270(10) 0.0194(4) Uani d . . . 1 . .
C C26 0.62710(19) 0.59299(8) 0.52998(10) 0.0213(4) Uani d . . . 1 . .
C C27 0.4950(2) 0.62633(8) 0.48446(11) 0.0259(4) Uani d . . . 1 . .
H H27A 0.44666 0.656129 0.517164 0.039 Uiso calc U . R 1 . .
H H27B 0.422146 0.593024 0.463234 0.039 Uiso calc U . R 1 . .
H H27C 0.530009 0.651555 0.44334 0.039 Uiso calc U . R 1 . .
C C28 0.6920(2) 0.53818(8) 0.49974(11) 0.0253(4) Uani d . . . 1 . .
H H28 0.654195 0.523451 0.450339 0.03 Uiso calc U . R 1 . .
C C29 0.8107(2) 0.50510(8) 0.54095(12) 0.0280(4) Uani d . . . 1 . .
H H29 0.855607 0.468501 0.519414 0.034 Uiso calc U . R 1 . .
C C30 0.8640(2) 0.52543(8) 0.61366(12) 0.0268(4) Uani d . . . 1 . .
H H30 0.94445 0.502028 0.641925 0.032 Uiso calc U . R 1 . .
C C31 0.80171(19) 0.57963(8) 0.64605(11) 0.0223(4) Uani d . . . 1 . .
C C32 0.8557(2) 0.59943(9) 0.72591(11) 0.0289(4) Uani d . . . 1 . .
H H32A 0.863117 0.64752 0.729095 0.043 Uiso calc U . R 1 . .
H H32B 0.955083 0.579968 0.741792 0.043 Uiso calc U . R 1 . .
H H32C 0.784309 0.583738 0.759078 0.043 Uiso calc U . R 1 . .
C C33 0.45137(19) 0.61422(8) 0.72643(11) 0.0228(4) Uani d . . . 1 . .
C C34 0.4470(2) 0.55164(9) 0.69352(12) 0.0278(4) Uani d . . . 1 . .
H H34 0.490415 0.545453 0.648264 0.033 Uiso calc U . R 1 . .
C C35 0.3806(2) 0.49801(9) 0.72519(13) 0.0338(5) Uani d . . . 1 . .
H H35 0.378481 0.456272 0.701039 0.041 Uiso calc U . R 1 . .
C C36 0.3182(2) 0.50516(10) 0.79117(13) 0.0361(5) Uani d . . . 1 . .
H H36 0.274357 0.468471 0.813073 0.043 Uiso calc U . R 1 . .
C C37 0.3202(2) 0.56652(10) 0.82531(13) 0.0370(5) Uani d . . . 1 . .
H H37 0.27741 0.572051 0.870876 0.044 Uiso calc U . R 1 . .
C C38 0.3846(2) 0.61996(9) 0.79295(12) 0.0290(4) Uani d . . . 1 . .
H H38 0.383296 0.661799 0.816674 0.035 Uiso calc U . R 1 . .
N N1 0.42140(16) 0.78354(7) 0.61732(9) 0.0226(3) Uani d . . . 1 . .
N N2 0.23607(16) 0.71415(7) 0.61155(9) 0.0258(3) Uani d . . . 1 . .
N N3 0.59330(16) 0.72900(7) 0.75154(9) 0.0223(3) Uani d . . . 1 . .
N N4 0.72272(16) 0.81792(7) 0.78217(9) 0.0252(3) Uani d . . . 1 . .
N N5 0.62829(15) 0.67301(6) 0.63264(9) 0.0204(3) Uani d . . . 1 . .
N N6 0.82924(16) 0.73553(7) 0.49137(9) 0.0222(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.582(2) ?
B1 C1 . 1.607(3) ?
B1 C7 . 1.626(3) ?
B1 C15 . 1.650(2) ?
B2 N5 . 1.543(2) ?
B2 N3 . 1.599(2) ?
B2 C33 . 1.606(3) ?
B2 C11 . 1.643(3) ?
C1 C2 . 1.397(3) ?
C1 C6 . 1.401(3) ?
C2 C3 . 1.389(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.384(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.374(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.391(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 N3 . 1.340(2) ?
C7 N4 . 1.361(2) ?
C8 C9 . 1.347(3) ?
C8 N3 . 1.377(2) ?
C8 H8 . 0.95 ?
C9 N4 . 1.382(2) ?
C9 H9 . 0.95 ?
C10 N4 . 1.464(2) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 N1 . 1.351(2) ?
C11 N2 . 1.353(2) ?
C12 C13 . 1.343(3) ?
C12 N1 . 1.380(2) ?
C12 H12 . 0.95 ?
C13 N2 . 1.380(2) ?
C13 H13 . 0.95 ?
C14 N2 . 1.459(2) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.312(2) ?
C15 N5 . 1.427(2) ?
C16 N6 . 1.244(2) ?
C17 C23 . 1.403(2) ?
C17 C18 . 1.407(2) ?
C17 N6 . 1.433(2) ?
C18 C20 . 1.382(3) ?
C18 C19 . 1.504(3) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.385(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.380(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.396(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.509(2) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.402(3) ?
C25 C31 . 1.406(2) ?
C25 N5 . 1.424(2) ?
C26 C28 . 1.396(2) ?
C26 C27 . 1.504(2) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.384(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.385(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.393(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.498(3) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.398(2) ?
C33 C38 . 1.403(3) ?
C34 C35 . 1.395(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.376(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.386(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.390(3) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 C1 . . 115.44(14) ?
N1 B1 C7 . . 103.79(15) ?
C1 B1 C7 . . 113.91(15) ?
N1 B1 C15 . . 101.03(13) ?
C1 B1 C15 . . 118.86(16) ?
C7 B1 C15 . . 101.64(13) ?
N5 B2 N3 . . 103.25(13) ?
N5 B2 C33 . . 119.96(14) ?
N3 B2 C33 . . 112.43(16) ?
N5 B2 C11 . . 102.94(14) ?
N3 B2 C11 . . 102.59(13) ?
C33 B2 C11 . . 113.70(14) ?
C2 C1 C6 . . 116.03(17) ?
C2 C1 B1 . . 122.22(16) ?
C6 C1 B1 . . 121.37(17) ?
C3 C2 C1 . . 122.1(2) ?
C3 C2 H2 . . 118.9 ?
C1 C2 H2 . . 118.9 ?
C4 C3 C2 . . 120.2(2) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C5 C4 C3 . . 119.2(2) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C4 C5 C6 . . 120.3(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 122.1(2) ?
C5 C6 H6 . . 119.0 ?
C1 C6 H6 . . 119.0 ?
N3 C7 N4 . . 107.33(16) ?
N3 C7 B1 . . 117.27(15) ?
N4 C7 B1 . . 134.69(16) ?
C9 C8 N3 . . 107.59(16) ?
C9 C8 H8 . . 126.2 ?
N3 C8 H8 . . 126.2 ?
C8 C9 N4 . . 107.39(16) ?
C8 C9 H9 . . 126.3 ?
N4 C9 H9 . . 126.3 ?
N4 C10 H10A . . 109.5 ?
N4 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N4 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 N2 . . 106.66(15) ?
N1 C11 B2 . . 117.02(14) ?
N2 C11 B2 . . 134.95(15) ?
C13 C12 N1 . . 107.59(16) ?
C13 C12 H12 . . 126.2 ?
N1 C12 H12 . . 126.2 ?
C12 C13 N2 . . 107.19(16) ?
C12 C13 H13 . . 126.4 ?
N2 C13 H13 . . 126.4 ?
N2 C14 H14A . . 109.5 ?
N2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 N5 . . 121.93(15) ?
C16 C15 B1 . . 123.83(15) ?
N5 C15 B1 . . 113.93(14) ?
N6 C16 C15 . . 173.89(18) ?
C23 C17 C18 . . 120.88(17) ?
C23 C17 N6 . . 123.67(16) ?
C18 C17 N6 . . 115.44(15) ?
C20 C18 C17 . . 118.99(17) ?
C20 C18 C19 . . 121.04(16) ?
C17 C18 C19 . . 119.91(17) ?
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 C21 . . 121.03(17) ?
C18 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C22 C21 C20 . . 119.48(19) ?
C22 C21 H21 . . 120.3 ?
C20 C21 H21 . . 120.3 ?
C21 C22 C23 . . 121.76(18) ?
C21 C22 H22 . . 119.1 ?
C23 C22 H22 . . 119.1 ?
C22 C23 C17 . . 117.83(16) ?
C22 C23 C24 . . 120.20(16) ?
C17 C23 C24 . . 121.97(17) ?
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 C31 . . 120.63(15) ?
C26 C25 N5 . . 120.09(15) ?
C31 C25 N5 . . 119.25(16) ?
C28 C26 C25 . . 118.98(16) ?
C28 C26 C27 . . 119.16(16) ?
C25 C26 C27 . . 121.85(15) ?
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 ?
C29 C28 C26 . . 120.71(17) ?
C29 C28 H28 . . 119.6 ?
C26 C28 H28 . . 119.6 ?
C28 C29 C30 . . 119.91(16) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C29 C30 C31 . . 121.13(16) ?
C29 C30 H30 . . 119.4 ?
C31 C30 H30 . . 119.4 ?
C30 C31 C25 . . 118.55(17) ?
C30 C31 C32 . . 120.67(16) ?
C25 C31 C32 . . 120.76(15) ?
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 C38 . . 116.07(16) ?
C34 C33 B2 . . 124.46(17) ?
C38 C33 B2 . . 119.22(15) ?
C35 C34 C33 . . 121.94(19) ?
C35 C34 H34 . . 119.0 ?
C33 C34 H34 . . 119.0 ?
C36 C35 C34 . . 120.46(18) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C35 C36 C37 . . 119.22(18) ?
C35 C36 H36 . . 120.4 ?
C37 C36 H36 . . 120.4 ?
C36 C37 C38 . . 120.1(2) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C37 C38 C33 . . 122.23(18) ?
C37 C38 H38 . . 118.9 ?
C33 C38 H38 . . 118.9 ?
C11 N1 C12 . . 109.19(14) ?
C11 N1 B1 . . 115.07(13) ?
C12 N1 B1 . . 133.92(15) ?
C11 N2 C13 . . 109.36(15) ?
C11 N2 C14 . . 126.77(16) ?
C13 N2 C14 . . 123.86(16) ?
C7 N3 C8 . . 109.24(15) ?
C7 N3 B2 . . 115.28(15) ?
C8 N3 B2 . . 134.21(15) ?
C7 N4 C9 . . 108.44(15) ?
C7 N4 C10 . . 128.03(16) ?
C9 N4 C10 . . 123.52(16) ?
C25 N5 C15 . . 115.94(14) ?
C25 N5 B2 . . 128.01(13) ?
C15 N5 B2 . . 115.56(13) ?
C16 N6 C17 . . 120.87(15) ?

####################################################################### 
# 
# 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_rei550s
_database_code_depnum_ccdc_archive 'CCDC 1948004'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 Au B2 N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         729.23

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.1073(2)
_cell_length_b                   11.2713(2)
_cell_length_c                   21.9583(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.2737(8)
_cell_angle_gamma                90
_cell_volume                     2965.35(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      3.9486
_cell_measurement_theta_max      67.1153
_cell_measurement_temperature    133.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440

_exptl_absorpt_coefficient_mu    9.567
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.70

_exptl_special_details           
;
;

_diffrn_ambient_temperature      133.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            30853
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_theta_min         3.95
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_full        67.39
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             5210
_reflns_number_gt                4757
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0902
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_number_reflns         5210
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+2.5834P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.743
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.45299(2) 0.89868(2) 0.84243(2) 0.01824(9) Uani d . . . 1 . .
B B1 0.1304(4) 0.8494(4) 0.9163(2) 0.0203(9) Uani d . . . 1 . .
B B2 0.2733(4) 1.0402(4) 0.9196(2) 0.0182(9) Uani d . . . 1 . .
C C1 0.0433(3) 0.7431(4) 0.91773(18) 0.0231(8) Uani d . . . 1 . .
C C2 0.0692(4) 0.6224(4) 0.9167(2) 0.0325(11) Uani d . . . 1 . .
H H2 0.1424 0.599 0.9111 0.039 Uiso calc U . R 1 . .
C C3 -0.0095(5) 0.5361(4) 0.9238(2) 0.0400(12) Uani d . . . 1 . .
H H3 0.01 0.4546 0.922 0.048 Uiso calc U . R 1 . .
C C4 -0.1156(5) 0.5672(5) 0.9335(2) 0.0393(12) Uani d . . . 1 . .
H H4 -0.1693 0.5077 0.9381 0.047 Uiso calc U . R 1 . .
C C5 -0.1430(4) 0.6854(5) 0.9364(2) 0.0359(11) Uani d . . . 1 . .
H H5 -0.2154 0.7081 0.9439 0.043 Uiso calc U . R 1 . .
C C6 -0.0641(4) 0.7713(4) 0.9283(2) 0.0289(9) Uani d . . . 1 . .
H H6 -0.0844 0.8525 0.93 0.035 Uiso calc U . R 1 . .
C C7 0.1793(4) 0.9009(3) 0.9838(2) 0.0195(9) Uani d . . . 1 . .
C C8 0.1081(4) 0.7783(4) 1.0662(2) 0.0307(10) Uani d . . . 1 . .
H H8A 0.0303 0.8037 1.0643 0.046 Uiso calc U . R 1 . .
H H8B 0.1388 0.7594 1.1088 0.046 Uiso calc U . R 1 . .
H H8C 0.1115 0.7078 1.0405 0.046 Uiso calc U . R 1 . .
C C9 0.2403(4) 0.9520(4) 1.0807(2) 0.0263(9) Uani d . . . 1 . .
H H9 0.2521 0.9529 1.1245 0.032 Uiso calc U . R 1 . .
C C10 0.2857(3) 1.0265(4) 1.04350(19) 0.0238(9) Uani d . . . 1 . .
H H10 0.3355 1.0899 1.0561 0.029 Uiso calc U . R 1 . .
C C11 0.1506(3) 1.0568(3) 0.87911(17) 0.0187(8) Uani d . . . 1 . .
C C12 0.1425(4) 1.2455(4) 0.8169(2) 0.0285(9) Uani d . . . 1 . .
H H12A 0.1108 1.3103 0.8387 0.043 Uiso calc U . R 1 . .
H H12B 0.1211 1.2556 0.7725 0.043 Uiso calc U . R 1 . .
H H12C 0.224 1.2468 0.8269 0.043 Uiso calc U . R 1 . .
C C13 -0.0010(4) 1.0863(4) 0.8095(2) 0.0271(9) Uani d . . . 1 . .
H H13 -0.0524 1.1219 0.7781 0.032 Uiso calc U . R 1 . .
C C14 -0.0129(3) 0.9807(4) 0.83699(18) 0.0247(9) Uani d . . . 1 . .
H H14 -0.0744 0.928 0.8283 0.03 Uiso calc U . R 1 . .
C C15 0.3147(4) 0.9178(3) 0.88603(18) 0.0194(8) Uani d . . . 1 . .
C C16 0.2556(3) 0.7246(3) 0.85012(18) 0.0207(8) Uani d . . . 1 . .
C C17 0.1770(4) 0.7014(4) 0.8003(2) 0.0273(9) Uani d . . . 1 . .
H H17 0.1168 0.755 0.7896 0.033 Uiso calc U . R 1 . .
C C18 0.1846(5) 0.5997(4) 0.7652(2) 0.0333(11) Uani d . . . 1 . .
H H18 0.1301 0.5838 0.7305 0.04 Uiso calc U . R 1 . .
C C19 0.2721(5) 0.5223(4) 0.7813(2) 0.0376(12) Uani d . . . 1 . .
H H19 0.2779 0.4525 0.7576 0.045 Uiso calc U . R 1 . .
C C20 0.3508(4) 0.5455(4) 0.8313(2) 0.0363(11) Uani d . . . 1 . .
H H20 0.4107 0.4915 0.842 0.044 Uiso calc U . R 1 . .
C C21 0.3441(4) 0.6476(4) 0.8668(2) 0.0272(9) Uani d . . . 1 . .
H H21 0.3986 0.6636 0.9015 0.033 Uiso calc U . R 1 . .
C C22 0.5877(4) 0.8712(4) 0.7971(2) 0.0253(9) Uani d . . . 1 . .
C C23 0.6607(4) 0.7761(4) 0.8129(2) 0.0317(10) Uani d . . . 1 . .
H H23 0.6484 0.7257 0.846 0.038 Uiso calc U . R 1 . .
C C24 0.7511(4) 0.7528(5) 0.7816(2) 0.0350(11) Uani d . . . 1 . .
H H24 0.7983 0.6871 0.7938 0.042 Uiso calc U . R 1 . .
C C25 0.7735(4) 0.8232(4) 0.7333(2) 0.0335(10) Uani d . . . 1 . .
C C26 0.8715(4) 0.7976(6) 0.6998(3) 0.0492(14) Uani d . . . 1 . .
H H26A 0.8569 0.8307 0.6581 0.074 Uiso calc U . R 1 . .
H H26B 0.8821 0.7116 0.6973 0.074 Uiso calc U . R 1 . .
H H26C 0.939 0.8338 0.7221 0.074 Uiso calc U . R 1 . .
C C27 0.7017(5) 0.9166(5) 0.7168(3) 0.0407(13) Uani d . . . 1 . .
H H27 0.7139 0.966 0.6833 0.049 Uiso calc U . R 1 . .
C C28 0.6120(4) 0.9401(5) 0.7478(2) 0.0359(11) Uani d . . . 1 . .
H H28 0.5652 1.0058 0.7351 0.043 Uiso calc U . R 1 . .
C C29 0.3534(3) 1.1531(4) 0.93132(17) 0.0204(8) Uani d . . . 1 . .
C C30 0.4691(4) 1.1458(4) 0.9351(2) 0.0300(10) Uani d . . . 1 . .
H H30 0.502 1.0729 0.9255 0.036 Uiso calc U . R 1 . .
C C31 0.5376(4) 1.2425(4) 0.9527(2) 0.0338(10) Uani d . . . 1 . .
H H31 0.6163 1.2348 0.9555 0.041 Uiso calc U . R 1 . .
C C32 0.4917(4) 1.3495(4) 0.9662(2) 0.0311(10) Uani d . . . 1 . .
H H32 0.5383 1.4162 0.9773 0.037 Uiso calc U . R 1 . .
C C33 0.3770(4) 1.3591(4) 0.9632(2) 0.0315(10) Uani d . . . 1 . .
H H33 0.3444 1.4323 0.9725 0.038 Uiso calc U . R 1 . .
C C34 0.3101(4) 1.2614(4) 0.9466(2) 0.0270(9) Uani d . . . 1 . .
H H34 0.2317 1.2687 0.9457 0.032 Uiso calc U . R 1 . .
N N1 0.2468(3) 0.9940(3) 0.98374(15) 0.0185(7) Uani d . . . 1 . .
N N2 0.1734(3) 0.8739(3) 1.04372(16) 0.0231(7) Uani d . . . 1 . .
N N3 0.0803(3) 0.9634(3) 0.87989(15) 0.0202(7) Uani d . . . 1 . .
N N4 0.1002(3) 1.1325(3) 0.83593(16) 0.0228(7) Uani d . . . 1 . .
N N5 0.2428(3) 0.8309(3) 0.88576(15) 0.0193(7) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C22 . 2.052(5) ?
Au1 C15 . 2.057(4) ?
B1 N3 . 1.587(6) ?
B1 C1 . 1.598(6) ?
B1 N5 . 1.616(5) ?
B1 C7 . 1.622(6) ?
B2 N1 . 1.577(5) ?
B2 C29 . 1.599(6) ?
B2 C11 . 1.629(6) ?
B2 C15 . 1.675(6) ?
C1 C6 . 1.391(6) ?
C1 C2 . 1.397(6) ?
C2 C3 . 1.386(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.378(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.377(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.390(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 N1 . 1.331(5) ?
C7 N2 . 1.363(6) ?
C8 N2 . 1.464(5) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.344(6) ?
C9 N2 . 1.379(6) ?
C9 H9 . 0.95 ?
C10 N1 . 1.379(5) ?
C10 H10 . 0.95 ?
C11 N4 . 1.354(6) ?
C11 N3 . 1.355(5) ?
C12 N4 . 1.456(6) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.352(6) ?
C13 N4 . 1.380(6) ?
C13 H13 . 0.95 ?
C14 N3 . 1.375(5) ?
C14 H14 . 0.95 ?
C15 N5 . 1.309(6) ?
C16 C17 . 1.368(6) ?
C16 C21 . 1.387(6) ?
C16 N5 . 1.451(5) ?
C17 C18 . 1.392(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.378(8) ?
C18 H18 . 0.95 ?
C19 C20 . 1.372(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.399(7) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C28 . 1.397(7) ?
C22 C23 . 1.401(7) ?
C23 C24 . 1.399(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.382(7) ?
C24 H24 . 0.95 ?
C25 C27 . 1.380(8) ?
C25 C26 . 1.511(7) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.389(7) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C34 . 1.388(6) ?
C29 C30 . 1.394(6) ?
C30 C31 . 1.391(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.377(7) ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(7) ?
C32 H32 . 0.95 ?
C33 C34 . 1.384(6) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 Au1 C15 . . 176.96(15) ?
N3 B1 C1 . . 114.3(4) ?
N3 B1 N5 . . 100.3(3) ?
C1 B1 N5 . . 120.6(3) ?
N3 B1 C7 . . 103.5(3) ?
C1 B1 C7 . . 113.9(3) ?
N5 B1 C7 . . 101.9(3) ?
N1 B2 C29 . . 108.4(3) ?
N1 B2 C11 . . 103.8(3) ?
C29 B2 C11 . . 118.7(3) ?
N1 B2 C15 . . 103.5(3) ?
C29 B2 C15 . . 120.9(3) ?
C11 B2 C15 . . 99.3(3) ?
C6 C1 C2 . . 116.2(4) ?
C6 C1 B1 . . 117.9(4) ?
C2 C1 B1 . . 125.4(4) ?
C3 C2 C1 . . 121.6(5) ?
C3 C2 H2 . . 119.2 ?
C1 C2 H2 . . 119.2 ?
C4 C3 C2 . . 120.6(5) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.4(4) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C4 C5 C6 . . 119.6(5) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C1 . . 122.6(4) ?
C5 C6 H6 . . 118.7 ?
C1 C6 H6 . . 118.7 ?
N1 C7 N2 . . 107.1(4) ?
N1 C7 B1 . . 115.2(3) ?
N2 C7 B1 . . 137.7(4) ?
N2 C8 H8A . . 109.5 ?
N2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
N2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 N2 . . 107.3(4) ?
C10 C9 H9 . . 126.4 ?
N2 C9 H9 . . 126.4 ?
C9 C10 N1 . . 107.4(4) ?
C9 C10 H10 . . 126.3 ?
N1 C10 H10 . . 126.3 ?
N4 C11 N3 . . 106.1(4) ?
N4 C11 B2 . . 137.6(4) ?
N3 C11 B2 . . 115.4(3) ?
N4 C12 H12A . . 109.5 ?
N4 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N4 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 N4 . . 106.9(4) ?
C14 C13 H13 . . 126.6 ?
N4 C13 H13 . . 126.6 ?
C13 C14 N3 . . 107.5(4) ?
C13 C14 H14 . . 126.3 ?
N3 C14 H14 . . 126.3 ?
N5 C15 B2 . . 112.2(3) ?
N5 C15 Au1 . . 120.3(3) ?
B2 C15 Au1 . . 127.3(3) ?
C17 C16 C21 . . 120.9(4) ?
C17 C16 N5 . . 118.3(4) ?
C21 C16 N5 . . 120.8(4) ?
C16 C17 C18 . . 120.5(4) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C19 C18 C17 . . 119.3(5) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
C20 C19 C18 . . 120.2(4) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C21 . . 120.9(4) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C16 C21 C20 . . 118.2(4) ?
C16 C21 H21 . . 120.9 ?
C20 C21 H21 . . 120.9 ?
C28 C22 C23 . . 114.9(4) ?
C28 C22 Au1 . . 124.2(4) ?
C23 C22 Au1 . . 120.9(3) ?
C24 C23 C22 . . 122.2(4) ?
C24 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
C25 C24 C23 . . 121.6(5) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C27 C25 C24 . . 117.0(4) ?
C27 C25 C26 . . 121.8(5) ?
C24 C25 C26 . . 121.2(5) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 C28 . . 121.6(5) ?
C25 C27 H27 . . 119.2 ?
C28 C27 H27 . . 119.2 ?
C27 C28 C22 . . 122.8(5) ?
C27 C28 H28 . . 118.6 ?
C22 C28 H28 . . 118.6 ?
C34 C29 C30 . . 116.7(4) ?
C34 C29 B2 . . 119.8(4) ?
C30 C29 B2 . . 122.9(4) ?
C31 C30 C29 . . 121.6(4) ?
C31 C30 H30 . . 119.2 ?
C29 C30 H30 . . 119.2 ?
C32 C31 C30 . . 120.2(4) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C31 C32 C33 . . 119.4(4) ?
C31 C32 H32 . . 120.3 ?
C33 C32 H32 . . 120.3 ?
C34 C33 C32 . . 119.7(4) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C33 C34 C29 . . 122.4(4) ?
C33 C34 H34 . . 118.8 ?
C29 C34 H34 . . 118.8 ?
C7 N1 C10 . . 109.6(3) ?
C7 N1 B2 . . 117.7(3) ?
C10 N1 B2 . . 132.6(3) ?
C7 N2 C9 . . 108.6(4) ?
C7 N2 C8 . . 126.5(4) ?
C9 N2 C8 . . 124.8(4) ?
C11 N3 C14 . . 109.7(3) ?
C11 N3 B1 . . 116.1(3) ?
C14 N3 B1 . . 132.5(3) ?
C11 N4 C13 . . 109.9(4) ?
C11 N4 C12 . . 127.6(4) ?
C13 N4 C12 . . 122.5(4) ?
C15 N5 C16 . . 119.8(3) ?
C15 N5 B1 . . 120.0(3) ?
C16 N5 B1 . . 119.5(3) ?

####################################################################### 
# 
# 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_rei418s
_database_code_depnum_ccdc_archive 'CCDC 1948003'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 B2 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         622.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.2990(18)
_cell_length_b                   11.6148(18)
_cell_length_c                   25.321(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.163(4)
_cell_angle_gamma                90
_cell_volume                     3248.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3577
_cell_measurement_theta_min      2.4048
_cell_measurement_theta_max      24.6660
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26885
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_full        28.04
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             7780
_reflns_number_gt                5201
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1516
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_number_reflns         7780
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+2.8984P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.9206(2) 0.2355(2) 0.10819(10) 0.0221(6) Uani d . . . 1 . .
B B2 0.8931(2) 0.4653(2) 0.13377(10) 0.0213(6) Uani d . . . 1 . .
C C1 0.8561(2) 0.3046(2) 0.00369(9) 0.0245(5) Uani d . . . 1 . .
H H1 0.8631 0.2342 -0.0146 0.029 Uiso calc U . R 1 . .
C C2 0.8367(2) 0.4092(2) -0.01922(9) 0.0272(5) Uani d . . . 1 . .
H H2 0.8262 0.4264 -0.0566 0.033 Uiso calc U . R 1 . .
C C3 0.8162(2) 0.6089(2) 0.01135(10) 0.0312(6) Uani d . . . 1 . .
H H3A 0.7301 0.6236 -0.0032 0.047 Uiso calc U . R 1 . .
H H3B 0.8635 0.634 -0.0149 0.047 Uiso calc U . R 1 . .
H H3C 0.8423 0.6517 0.0451 0.047 Uiso calc U . R 1 . .
C C4 0.85175(19) 0.43041(19) 0.06943(8) 0.0186(5) Uani d . . . 1 . .
C C5 0.7502(2) 0.3848(2) 0.19890(10) 0.0308(6) Uani d . . . 1 . .
H H5 0.7276 0.4546 0.2136 0.037 Uiso calc U . R 1 . .
C C6 0.7163(3) 0.2786(2) 0.20970(10) 0.0355(6) Uani d . . . 1 . .
H H6 0.6649 0.2591 0.2336 0.043 Uiso calc U . R 1 . .
C C7 0.7518(3) 0.0782(2) 0.18012(12) 0.0409(7) Uani d . . . 1 . .
H H7A 0.6862 0.0563 0.1499 0.061 Uiso calc U . R 1 . .
H H7B 0.7308 0.0551 0.2142 0.061 Uiso calc U . R 1 . .
H H7C 0.8268 0.0396 0.1764 0.061 Uiso calc U . R 1 . .
C C8 0.8354(2) 0.2621(2) 0.15058(9) 0.0240(5) Uani d . . . 1 . .
C C9 0.9337(2) 0.1011(2) 0.09642(9) 0.0251(5) Uani d . . . 1 . .
C C10 1.0179(2) 0.0370(2) 0.13384(10) 0.0286(6) Uani d . . . 1 . .
H H10 1.0679 0.0764 0.1631 0.034 Uiso calc U . R 1 . .
C C11 1.0310(3) -0.0806(2) 0.12981(12) 0.0369(6) Uani d . . . 1 . .
H H11 1.0885 -0.1208 0.1562 0.044 Uiso calc U . R 1 . .
C C12 0.9608(3) -0.1390(2) 0.08776(12) 0.0416(7) Uani d . . . 1 . .
H H12 0.971 -0.2196 0.0841 0.05 Uiso calc U . R 1 . .
C C13 0.8745(3) -0.0801(2) 0.05032(12) 0.0436(7) Uani d . . . 1 . .
H H13 0.8245 -0.1207 0.0214 0.052 Uiso calc U . R 1 . .
C C14 0.8610(2) 0.0383(2) 0.05513(10) 0.0323(6) Uani d . . . 1 . .
H H14 0.8006 0.0773 0.0296 0.039 Uiso calc U . R 1 . .
C C15 0.8639(2) 0.5880(2) 0.15706(9) 0.0229(5) Uani d . . . 1 . .
C C16 0.9308(2) 0.6261(2) 0.20684(9) 0.0288(6) Uani d . . . 1 . .
H H16 1.0005 0.5839 0.2238 0.035 Uiso calc U . R 1 . .
C C17 0.8990(3) 0.7231(2) 0.23214(10) 0.0354(6) Uani d . . . 1 . .
H H17 0.948 0.748 0.2654 0.043 Uiso calc U . R 1 . .
C C18 0.7964(3) 0.7840(2) 0.20928(11) 0.0374(7) Uani d . . . 1 . .
H H18 0.7746 0.851 0.2265 0.045 Uiso calc U . R 1 . .
C C19 0.7256(3) 0.7468(2) 0.16120(11) 0.0351(6) Uani d . . . 1 . .
H H19 0.6536 0.7871 0.1455 0.042 Uiso calc U . R 1 . .
C C20 0.7597(2) 0.6498(2) 0.13565(10) 0.0262(5) Uani d . . . 1 . .
H H20 0.71 0.6252 0.1025 0.031 Uiso calc U . R 1 . .
C C21 1.0445(2) 0.3070(2) 0.13055(9) 0.0214(5) Uani d . . . 1 . .
C C22 1.1627(2) 0.2918(2) 0.12720(9) 0.0231(5) Uani d . . . 1 . .
C C23 1.2239(2) 0.3988(2) 0.13925(9) 0.0243(5) Uani d . . . 1 . .
C C24 1.1368(2) 0.4792(2) 0.14965(8) 0.0235(5) Uani d . . . 1 . .
C C25 1.1685(2) 0.5943(2) 0.15883(9) 0.0281(6) Uani d . . . 1 . .
H H25 1.1105 0.6489 0.1654 0.034 Uiso calc U . R 1 . .
C C26 1.2854(2) 0.6281(2) 0.15830(10) 0.0331(6) Uani d . . . 1 . .
H H26 1.3077 0.7066 0.1645 0.04 Uiso calc U . R 1 . .
C C27 1.3717(2) 0.5486(2) 0.14873(10) 0.0348(7) Uani d . . . 1 . .
H H27 1.4517 0.5738 0.1488 0.042 Uiso calc U . R 1 . .
C C28 1.3423(2) 0.4346(2) 0.13932(9) 0.0314(6) Uani d . . . 1 . .
H H28 1.4012 0.381 0.133 0.038 Uiso calc U . R 1 . .
C C29 1.2961(2) 0.1202(2) 0.14011(11) 0.0319(6) Uani d . . . 1 . .
C C30 1.3223(3) 0.0134(2) 0.12085(13) 0.0419(7) Uani d . . . 1 . .
H H30 1.2827 -0.0104 0.0857 0.05 Uiso calc U . R 1 . .
C C31 1.4061(3) -0.0588(3) 0.15258(16) 0.0549(10) Uani d . . . 1 . .
H H31 1.424 -0.1313 0.1388 0.066 Uiso calc U . R 1 . .
C C32 1.4632(3) -0.0266(3) 0.20361(16) 0.0618(11) Uani d . . . 1 . .
H H32 1.5196 -0.0767 0.2255 0.074 Uiso calc U . R 1 . .
C C33 1.4376(3) 0.0798(3) 0.22279(14) 0.0551(9) Uani d . . . 1 . .
H H33 1.4777 0.103 0.258 0.066 Uiso calc U . R 1 . .
C C34 1.3548(2) 0.1532(3) 0.19168(11) 0.0380(7) Uani d . . . 1 . .
H H34 1.3382 0.226 0.2056 0.046 Uiso calc U . R 1 . .
C C35 0.4869(3) 0.7785(3) 0.93221(14) 0.0560(9) Uani d . . . 1 . .
H H35 0.4883 0.7986 0.896 0.067 Uiso calc U . R 1 . .
C C36 0.4441(3) 0.6735(4) 0.94354(16) 0.0664(11) Uani d . . . 1 . .
H H36 0.4161 0.6202 0.9152 0.08 Uiso calc U . R 1 . .
C C37 0.4415(3) 0.6448(3) 0.99659(15) 0.0548(9) Uani d . . . 1 . .
H H37 0.4121 0.5716 1.0047 0.066 Uiso calc U . R 1 . .
C C38 0.4814(3) 0.7223(3) 1.03684(14) 0.0514(8) Uani d . . . 1 . .
H H38 0.4786 0.7034 1.0731 0.062 Uiso calc U . R 1 . .
C C39 0.5249(3) 0.8262(3) 1.02550(14) 0.0611(10) Uani d . . . 1 . .
H H39 0.5536 0.8793 1.0538 0.073 Uiso calc U . R 1 . .
C C40 0.5276(3) 0.8547(3) 0.97308(14) 0.0598(10) Uani d . . . 1 . .
H H40 0.558 0.9276 0.9653 0.072 Uiso calc U . R 1 . .
N N1 0.86396(17) 0.31773(16) 0.05834(7) 0.0211(4) Uani d . . . 1 . .
N N2 0.83482(17) 0.48683(17) 0.02167(7) 0.0238(4) Uani d . . . 1 . .
N N3 0.82430(18) 0.37357(17) 0.16234(7) 0.0244(4) Uani d . . . 1 . .
N N4 0.76917(19) 0.20250(18) 0.17982(8) 0.0304(5) Uani d . . . 1 . .
N N5 1.02752(17) 0.42176(16) 0.14548(7) 0.0212(4) Uani d . . . 1 . .
N N6 1.21318(19) 0.19228(18) 0.10729(8) 0.0277(5) Uani d . . . 1 . .
H H1N 1.160(3) 0.154(2) 0.0809(11) 0.042 Uiso d U . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C9 . 1.602(4) ?
B1 N1 . 1.605(3) ?
B1 C8 . 1.615(3) ?
B1 C21 . 1.623(3) ?
B2 N5 . 1.568(3) ?
B2 N3 . 1.581(3) ?
B2 C15 . 1.603(3) ?
B2 C4 . 1.648(3) ?
C1 C2 . 1.345(3) ?
C1 N1 . 1.376(3) ?
C2 N2 . 1.376(3) ?
C3 N2 . 1.449(3) ?
C4 N1 . 1.352(3) ?
C4 N2 . 1.353(3) ?
C5 C6 . 1.337(4) ?
C5 N3 . 1.379(3) ?
C6 N4 . 1.379(3) ?
C7 N4 . 1.457(3) ?
C8 N3 . 1.341(3) ?
C8 N4 . 1.350(3) ?
C9 C14 . 1.392(3) ?
C9 C10 . 1.406(3) ?
C10 C11 . 1.381(3) ?
C11 C12 . 1.366(4) ?
C12 C13 . 1.389(4) ?
C13 C14 . 1.392(4) ?
C15 C20 . 1.388(3) ?
C15 C16 . 1.398(3) ?
C16 C17 . 1.381(3) ?
C17 C18 . 1.377(4) ?
C18 C19 . 1.378(4) ?
C19 C20 . 1.393(3) ?
C21 C22 . 1.367(3) ?
C21 N5 . 1.410(3) ?
C22 C23 . 1.423(3) ?
C22 N6 . 1.427(3) ?
C23 C28 . 1.400(3) ?
C23 C24 . 1.421(3) ?
C24 N5 . 1.388(3) ?
C24 C25 . 1.391(3) ?
C25 C26 . 1.381(4) ?
C26 C27 . 1.401(4) ?
C27 C28 . 1.373(4) ?
C29 C30 . 1.387(4) ?
C29 C34 . 1.388(4) ?
C29 N6 . 1.393(3) ?
C30 C31 . 1.387(4) ?
C31 C32 . 1.369(5) ?
C32 C33 . 1.380(5) ?
C33 C34 . 1.383(4) ?
C35 C36 . 1.365(5) ?
C35 C40 . 1.366(5) ?
C36 C37 . 1.391(5) ?
C37 C38 . 1.363(5) ?
C38 C39 . 1.356(4) ?
C39 C40 . 1.375(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 B1 N1 . . 118.08(19) ?
C9 B1 C8 . . 113.6(2) ?
N1 B1 C8 . . 102.36(18) ?
C9 B1 C21 . . 117.2(2) ?
N1 B1 C21 . . 98.15(18) ?
C8 B1 C21 . . 105.15(19) ?
N5 B2 N3 . . 104.27(18) ?
N5 B2 C15 . . 118.9(2) ?
N3 B2 C15 . . 105.74(18) ?
N5 B2 C4 . . 99.75(18) ?
N3 B2 C4 . . 102.86(18) ?
C15 B2 C4 . . 123.0(2) ?
C2 C1 N1 . . 107.7(2) ?
C1 C2 N2 . . 107.1(2) ?
N1 C4 N2 . . 106.53(19) ?
N1 C4 B2 . . 115.04(18) ?
N2 C4 B2 . . 136.2(2) ?
C6 C5 N3 . . 106.9(2) ?
C5 C6 N4 . . 107.6(2) ?
N3 C8 N4 . . 106.5(2) ?
N3 C8 B1 . . 115.4(2) ?
N4 C8 B1 . . 138.1(2) ?
C14 C9 C10 . . 115.9(2) ?
C14 C9 B1 . . 126.0(2) ?
C10 C9 B1 . . 117.8(2) ?
C11 C10 C9 . . 122.8(2) ?
C12 C11 C10 . . 119.7(3) ?
C11 C12 C13 . . 119.8(3) ?
C12 C13 C14 . . 120.1(3) ?
C9 C14 C13 . . 121.7(3) ?
C20 C15 C16 . . 116.2(2) ?
C20 C15 B2 . . 122.7(2) ?
C16 C15 B2 . . 119.9(2) ?
C17 C16 C15 . . 122.2(2) ?
C18 C17 C16 . . 120.2(2) ?
C17 C18 C19 . . 119.4(2) ?
C18 C19 C20 . . 119.9(3) ?
C15 C20 C19 . . 122.1(2) ?
C22 C21 N5 . . 109.2(2) ?
C22 C21 B1 . . 134.0(2) ?
N5 C21 B1 . . 114.91(19) ?
C21 C22 C23 . . 108.1(2) ?
C21 C22 N6 . . 126.5(2) ?
C23 C22 N6 . . 124.8(2) ?
C28 C23 C24 . . 120.2(2) ?
C28 C23 C22 . . 132.9(2) ?
C24 C23 C22 . . 106.8(2) ?
N5 C24 C25 . . 131.9(2) ?
N5 C24 C23 . . 108.0(2) ?
C25 C24 C23 . . 120.0(2) ?
C26 C25 C24 . . 119.0(2) ?
C25 C26 C27 . . 121.1(2) ?
C28 C27 C26 . . 120.9(2) ?
C27 C28 C23 . . 118.9(3) ?
C30 C29 C34 . . 118.8(3) ?
C30 C29 N6 . . 119.6(3) ?
C34 C29 N6 . . 121.5(2) ?
C31 C30 C29 . . 120.5(3) ?
C32 C31 C30 . . 120.7(3) ?
C31 C32 C33 . . 119.0(3) ?
C32 C33 C34 . . 121.2(3) ?
C33 C34 C29 . . 119.8(3) ?
C36 C35 C40 . . 119.8(3) ?
C35 C36 C37 . . 119.9(3) ?
C38 C37 C36 . . 119.5(3) ?
C39 C38 C37 . . 120.4(3) ?
C38 C39 C40 . . 120.1(3) ?
C35 C40 C39 . . 120.2(3) ?
C4 N1 C1 . . 109.18(19) ?
C4 N1 B1 . . 117.00(18) ?
C1 N1 B1 . . 130.96(19) ?
C4 N2 C2 . . 109.48(19) ?
C4 N2 C3 . . 128.5(2) ?
C2 N2 C3 . . 122.0(2) ?
C8 N3 C5 . . 109.8(2) ?
C8 N3 B2 . . 118.09(19) ?
C5 N3 B2 . . 132.1(2) ?
C8 N4 C6 . . 109.1(2) ?
C8 N4 C7 . . 127.0(2) ?
C6 N4 C7 . . 123.9(2) ?
C24 N5 C21 . . 107.80(19) ?
C24 N5 B2 . . 132.09(19) ?
C21 N5 B2 . . 115.78(18) ?
C29 N6 C22 . . 123.0(2) ?

####################################################################### 
# 
# 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_rei560
_database_code_depnum_ccdc_archive 'CCDC 1948005'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H25 Au B2 Cl D6 N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         757.70

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2614(6)
_cell_length_b                   11.0676(5)
_cell_length_c                   21.3350(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.4820(15)
_cell_angle_gamma                90
_cell_volume                     3079.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.4137
_cell_measurement_theta_max      24.9954
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.55

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            44118
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             5464
_reflns_number_gt                4154
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0752
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         5464
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+3.2193P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.008
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.42767(2) 0.37789(2) 0.35723(2) 0.01807(8) Uani d . . . 1 . .
B B1 0.2714(5) 0.5316(5) 0.4295(3) 0.0146(13) Uani d . . . 1 . .
B B2 0.1269(5) 0.3508(5) 0.4179(3) 0.0153(13) Uani d . . . 1 . .
C C1 0.3506(4) 0.6416(4) 0.4455(2) 0.0155(11) Uani d . . . 1 . .
C C2 0.4562(4) 0.6320(5) 0.4482(2) 0.0198(12) Uani d . . . 1 . .
H H2 0.4838 0.5576 0.437 0.024 Uiso calc U . R 1 . .
C C3 0.5215(4) 0.7273(5) 0.4667(3) 0.0249(13) Uani d . . . 1 . .
H H3 0.593 0.7184 0.4674 0.03 Uiso calc U . R 1 . .
C C4 0.4830(5) 0.8365(5) 0.4843(3) 0.0260(14) Uani d . . . 1 . .
H H4 0.5278 0.9026 0.4968 0.031 Uiso calc U . R 1 . .
C C5 0.3807(5) 0.8481(5) 0.4836(3) 0.0248(13) Uani d . . . 1 . .
H H5 0.3541 0.9222 0.4962 0.03 Uiso calc U . R 1 . .
C C6 0.3149(4) 0.7517(5) 0.4644(3) 0.0220(13) Uani d . . . 1 . .
H H6 0.2437 0.7613 0.4642 0.026 Uiso calc U . R 1 . .
C C7 0.1603(4) 0.5599(4) 0.3842(2) 0.0142(11) Uani d . . . 1 . .
C C8 0.1676(4) 0.7551(5) 0.3236(3) 0.0238(13) Uani d . . . 1 . .
H H8A 0.1406 0.8216 0.346 0.036 Uiso calc U . R 1 . .
H H8B 0.1509 0.7691 0.2775 0.036 Uiso calc U . R 1 . .
H H8C 0.2423 0.7508 0.337 0.036 Uiso calc U . R 1 . .
C C9 0.0282(4) 0.6014(5) 0.3061(2) 0.0203(12) Uani d . . . 1 . .
H H9 -0.0147 0.6416 0.2719 0.024 Uiso calc U . R 1 . .
C C10 0.0090(4) 0.4946(5) 0.3318(2) 0.0160(12) Uani d . . . 1 . .
H H10 -0.0496 0.445 0.3189 0.019 Uiso calc U . R 1 . .
C C11 0.1730(4) 0.3951(4) 0.4886(2) 0.0159(11) Uani d . . . 1 . .
C C12 0.0994(5) 0.2712(5) 0.5696(3) 0.0275(14) Uani d . . . 1 . .
H H12A 0.0354 0.3084 0.5767 0.041 Uiso calc U . R 1 . .
H H12B 0.1344 0.2336 0.6092 0.041 Uiso calc U . R 1 . .
H H12C 0.0842 0.2096 0.5362 0.041 Uiso calc U . R 1 . .
C C13 0.2309(4) 0.4364(5) 0.5915(3) 0.0222(13) Uani d . . . 1 . .
H H13 0.2407 0.4337 0.6367 0.027 Uiso calc U . R 1 . .
C C14 0.2777(4) 0.5111(5) 0.5565(2) 0.0193(12) Uani d . . . 1 . .
H H14 0.3269 0.5713 0.5724 0.023 Uiso calc U . R 1 . .
C C15 0.3019(4) 0.4070(4) 0.3947(2) 0.0146(12) Uani d . . . 1 . .
C C16 0.2360(4) 0.2163(4) 0.3507(2) 0.0140(11) Uani d . . . 1 . .
C C17 0.1659(4) 0.2017(4) 0.2960(2) 0.0188(12) Uani d . . . 1 . .
H H17 0.1134 0.2601 0.2841 0.023 Uiso calc U . R 1 . .
C C18 0.1712(4) 0.1016(4) 0.2579(3) 0.0238(13) Uani d . . . 1 . .
H H18 0.1214 0.0907 0.2203 0.029 Uiso calc U . R 1 . .
C C19 0.2481(5) 0.0176(5) 0.2742(3) 0.0233(13) Uani d . . . 1 . .
H H19 0.2528 -0.0496 0.2472 0.028 Uiso calc U . R 1 . .
C C20 0.3181(4) 0.0316(5) 0.3297(3) 0.0227(13) Uani d . . . 1 . .
H H20 0.3701 -0.0273 0.3418 0.027 Uiso calc U . R 1 . .
C C21 0.3126(4) 0.1317(5) 0.3681(3) 0.0225(12) Uani d . . . 1 . .
H H21 0.3615 0.1421 0.4062 0.027 Uiso calc U . R 1 . .
C C22 0.0410(4) 0.2480(5) 0.4140(2) 0.0176(12) Uani d . . . 1 . .
C C23 0.0622(4) 0.1245(5) 0.4158(3) 0.0227(12) Uani d . . . 1 . .
H H23 0.1298 0.0978 0.4145 0.027 Uiso calc U . R 1 . .
C C24 -0.0137(5) 0.0397(5) 0.4196(3) 0.0306(15) Uani d . . . 1 . .
H H24 0.0029 -0.0438 0.4212 0.037 Uiso calc U . R 1 . .
C C25 -0.1122(5) 0.0754(5) 0.4210(3) 0.0288(14) Uani d . . . 1 . .
H H25 -0.1639 0.017 0.4232 0.035 Uiso calc U . R 1 . .
C C26 -0.1354(4) 0.1961(5) 0.4192(3) 0.0271(14) Uani d . . . 1 . .
H H26 -0.2036 0.2213 0.4199 0.033 Uiso calc U . R 1 . .
C C27 -0.0604(4) 0.2811(5) 0.4164(3) 0.0228(13) Uani d . . . 1 . .
H H27 -0.0779 0.3644 0.4162 0.027 Uiso calc U . R 1 . .
C C28 0.5698(5) 0.7967(8) 0.3157(3) 0.051(2) Uani d . . . 1 . .
D D28 0.5151 0.7573 0.3307 0.062 Uiso calc U . R 1 . .
C C29 0.6235(5) 0.7369(6) 0.2751(3) 0.0452(18) Uani d . . . 1 . .
D D29 0.605 0.6569 0.2615 0.054 Uiso calc U . R 1 . .
C C30 0.7035(5) 0.7938(6) 0.2548(3) 0.0359(16) Uani d . . . 1 . .
D D30 0.7411 0.7523 0.2276 0.043 Uiso calc U . R 1 . .
C C31 0.7298(5) 0.9090(6) 0.2731(3) 0.0399(17) Uani d . . . 1 . .
D D31 0.7854 0.9476 0.2587 0.048 Uiso calc U . R 1 . .
C C32 0.6755(5) 0.9696(7) 0.3126(3) 0.0452(18) Uani d . . . 1 . .
D D32 0.6931 1.0505 0.325 0.054 Uiso calc U . R 1 . .
C C33 0.5960(5) 0.9136(8) 0.3341(3) 0.055(2) Uani d . . . 1 . .
D D33 0.5591 0.9553 0.3617 0.066 Uiso calc U . R 1 . .
Cl Cl1 0.57099(12) 0.34093(15) 0.31308(8) 0.0398(4) Uani d . . . 1 . .
N N1 0.1218(3) 0.6418(4) 0.3388(2) 0.0168(10) Uani d . . . 1 . .
N N2 0.0904(3) 0.4707(4) 0.38040(19) 0.0138(9) Uani d . . . 1 . .
N N3 0.2417(3) 0.4847(4) 0.49365(19) 0.0144(9) Uani d . . . 1 . .
N N4 0.1660(3) 0.3643(4) 0.5497(2) 0.0196(10) Uani d . . . 1 . .
N N5 0.2300(3) 0.3234(4) 0.38941(19) 0.0130(9) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C15 . 2.003(5) ?
Au1 Cl1 . 2.3061(14) ?
B1 N3 . 1.579(7) ?
B1 C1 . 1.602(7) ?
B1 C7 . 1.639(8) ?
B1 C15 . 1.651(7) ?
B2 N2 . 1.579(7) ?
B2 C11 . 1.599(8) ?
B2 C22 . 1.601(7) ?
B2 N5 . 1.623(7) ?
C1 C6 . 1.394(7) ?
C1 C2 . 1.395(7) ?
C2 C3 . 1.376(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.390(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.360(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.392(7) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 N2 . 1.347(6) ?
C7 N1 . 1.356(6) ?
C8 N1 . 1.455(6) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.346(7) ?
C9 N1 . 1.383(7) ?
C9 H9 . 0.95 ?
C10 N2 . 1.380(6) ?
C10 H10 . 0.95 ?
C11 N3 . 1.337(6) ?
C11 N4 . 1.366(6) ?
C12 N4 . 1.469(6) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.339(7) ?
C13 N4 . 1.377(7) ?
C13 H13 . 0.95 ?
C14 N3 . 1.372(6) ?
C14 H14 . 0.95 ?
C15 N5 . 1.318(6) ?
C16 C17 . 1.363(7) ?
C16 C21 . 1.382(7) ?
C16 N5 . 1.456(6) ?
C17 C18 . 1.383(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.377(8) ?
C18 H18 . 0.95 ?
C19 C20 . 1.374(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.387(7) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.395(7) ?
C22 C27 . 1.404(7) ?
C23 C24 . 1.388(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.371(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.370(8) ?
C25 H25 . 0.95 ?
C26 C27 . 1.378(7) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 C33 . 1.378(11) ?
C28 C29 . 1.385(10) ?
C28 D28 . 0.95 ?
C29 C30 . 1.370(9) ?
C29 D29 . 0.95 ?
C30 C31 . 1.361(9) ?
C30 D30 . 0.95 ?
C31 C32 . 1.378(9) ?
C31 D31 . 0.95 ?
C32 C33 . 1.372(10) ?
C32 D32 . 0.95 ?
C33 D33 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 Au1 Cl1 . . 178.83(15) ?
N3 B1 C1 . . 108.8(4) ?
N3 B1 C7 . . 103.6(4) ?
C1 B1 C7 . . 117.6(4) ?
N3 B1 C15 . . 103.6(4) ?
C1 B1 C15 . . 121.7(4) ?
C7 B1 C15 . . 99.3(4) ?
N2 B2 C11 . . 104.4(4) ?
N2 B2 C22 . . 114.9(5) ?
C11 B2 C22 . . 114.4(4) ?
N2 B2 N5 . . 99.7(4) ?
C11 B2 N5 . . 101.9(4) ?
C22 B2 N5 . . 119.2(4) ?
C6 C1 C2 . . 116.4(5) ?
C6 C1 B1 . . 118.9(5) ?
C2 C1 B1 . . 124.4(5) ?
C3 C2 C1 . . 122.0(5) ?
C3 C2 H2 . . 119.0 ?
C1 C2 H2 . . 119.0 ?
C2 C3 C4 . . 120.0(5) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 119.7(5) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.1(5) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 121.9(5) ?
C5 C6 H6 . . 119.0 ?
C1 C6 H6 . . 119.0 ?
N2 C7 N1 . . 106.3(4) ?
N2 C7 B1 . . 115.5(4) ?
N1 C7 B1 . . 136.9(4) ?
N1 C8 H8A . . 109.5 ?
N1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
N1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 N1 . . 107.3(5) ?
C10 C9 H9 . . 126.3 ?
N1 C9 H9 . . 126.3 ?
C9 C10 N2 . . 107.1(5) ?
C9 C10 H10 . . 126.5 ?
N2 C10 H10 . . 126.5 ?
N3 C11 N4 . . 105.8(4) ?
N3 C11 B2 . . 116.2(4) ?
N4 C11 B2 . . 137.9(5) ?
N4 C12 H12A . . 109.5 ?
N4 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N4 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 N4 . . 107.2(5) ?
C14 C13 H13 . . 126.4 ?
N4 C13 H13 . . 126.4 ?
C13 C14 N3 . . 107.4(5) ?
C13 C14 H14 . . 126.3 ?
N3 C14 H14 . . 126.3 ?
N5 C15 B1 . . 113.1(4) ?
N5 C15 Au1 . . 119.7(4) ?
B1 C15 Au1 . . 127.1(3) ?
C17 C16 C21 . . 120.2(5) ?
C17 C16 N5 . . 118.9(5) ?
C21 C16 N5 . . 120.9(5) ?
C16 C17 C18 . . 119.9(5) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C19 C18 C17 . . 120.4(5) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 119.7(5) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 119.9(5) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C16 C21 C20 . . 119.8(5) ?
C16 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C23 C22 C27 . . 116.4(5) ?
C23 C22 B2 . . 123.8(5) ?
C27 C22 B2 . . 119.3(5) ?
C24 C23 C22 . . 121.3(5) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C25 C24 C23 . . 120.7(5) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C26 C25 C24 . . 119.3(5) ?
C26 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
C25 C26 C27 . . 120.5(5) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C26 C27 C22 . . 121.8(5) ?
C26 C27 H27 . . 119.1 ?
C22 C27 H27 . . 119.1 ?
C33 C28 C29 . . 119.7(7) ?
C33 C28 D28 . . 120.2 ?
C29 C28 D28 . . 120.2 ?
C30 C29 C28 . . 119.6(7) ?
C30 C29 D29 . . 120.2 ?
C28 C29 D29 . . 120.2 ?
C31 C30 C29 . . 120.9(6) ?
C31 C30 D30 . . 119.6 ?
C29 C30 D30 . . 119.6 ?
C30 C31 C32 . . 119.8(6) ?
C30 C31 D31 . . 120.1 ?
C32 C31 D31 . . 120.1 ?
C33 C32 C31 . . 120.2(7) ?
C33 C32 D32 . . 119.9 ?
C31 C32 D32 . . 119.9 ?
C32 C33 C28 . . 119.9(7) ?
C32 C33 D33 . . 120.1 ?
C28 C33 D33 . . 120.1 ?
C7 N1 C9 . . 109.3(4) ?
C7 N1 C8 . . 128.1(5) ?
C9 N1 C8 . . 122.6(4) ?
C7 N2 C10 . . 109.9(4) ?
C7 N2 B2 . . 116.2(4) ?
C10 N2 B2 . . 131.9(4) ?
C11 N3 C14 . . 110.4(4) ?
C11 N3 B1 . . 116.6(4) ?
C14 N3 B1 . . 132.8(4) ?
C11 N4 C13 . . 109.3(4) ?
C11 N4 C12 . . 126.9(4) ?
C13 N4 C12 . . 123.8(4) ?
C15 N5 C16 . . 120.4(4) ?
C15 N5 B2 . . 118.9(4) ?
C16 N5 B2 . . 120.1(4) ?

