# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2026881'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 B11 P'
_chemical_formula_weight         492.38

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.029(2)
_cell_length_b                   9.9593(19)
_cell_length_c                   20.562(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.648(4)
_cell_angle_gamma                90.00
_cell_volume                     2869.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    78
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_T_max  0.7217
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22921
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5203
_reflns_number_gt                3173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0950P)²+0.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5203
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.69791(6) 0.79182(7) 0.10324(4) 0.0354(2) Uani 1 1 d . . .
C1 C 0.7679(2) 0.7949(3) 0.18117(14) 0.0329(7) Uani 1 1 d . . .
C2 C 0.79181(19) 0.9594(3) 0.17753(14) 0.0331(7) Uani 1 1 d . . .
C11 C 0.5802(2) 0.7192(3) 0.10800(15) 0.0381(7) Uani 1 1 d . . .
C12 C 0.5333(2) 0.6934(3) 0.04862(18) 0.0529(9) Uani 1 1 d . . .
H12A H 0.5653 0.7054 0.0104 0.063 Uiso 1 1 calc R . .
C13 C 0.4398(3) 0.6503(4) 0.0452(2) 0.0645(10) Uani 1 1 d . . .
H13A H 0.4093 0.6330 0.0049 0.077 Uiso 1 1 calc R . .
C14 C 0.3916(3) 0.6328(4) 0.1017(2) 0.0671(12) Uani 1 1 d . . .
H14A H 0.3283 0.6048 0.0995 0.081 Uiso 1 1 calc R . .
C15 C 0.4372(3) 0.6568(3) 0.1609(2) 0.0614(10) Uani 1 1 d . . .
H15A H 0.4048 0.6436 0.1988 0.074 Uiso 1 1 calc R . .
C16 C 0.5311(2) 0.7003(3) 0.16505(17) 0.0480(8) Uani 1 1 d . . .
H16A H 0.5613 0.7169 0.2055 0.058 Uiso 1 1 calc R . .
C17 C 0.7599(2) 0.6757(3) 0.05219(15) 0.0379(7) Uani 1 1 d . . .
C18 C 0.8200(2) 0.7182(3) 0.00436(15) 0.0405(7) Uani 1 1 d . . .
H18A H 0.8243 0.8089 -0.0057 0.049 Uiso 1 1 calc R . .
C19 C 0.8733(2) 0.6250(3) -0.02813(16) 0.0480(8) Uani 1 1 d . . .
H19A H 0.9140 0.6541 -0.0596 0.058 Uiso 1 1 calc R . .
C20 C 0.8671(2) 0.4908(3) -0.01475(17) 0.0517(9) Uani 1 1 d . . .
H20A H 0.9041 0.4294 -0.0366 0.062 Uiso 1 1 calc R . .
C21 C 0.8061(3) 0.4475(3) 0.03110(18) 0.0595(10) Uani 1 1 d . . .
H21A H 0.8004 0.3562 0.0397 0.071 Uiso 1 1 calc R . .
C22 C 0.7530(3) 0.5388(3) 0.06445(17) 0.0539(9) Uani 1 1 d . . .
H22A H 0.7121 0.5084 0.0956 0.065 Uiso 1 1 calc R . .
C23 C 0.7808(2) 1.0487(3) 0.04451(15) 0.0369(7) Uani 1 1 d . . .
C24 C 0.7263(2) 1.0549(3) -0.01404(17) 0.0523(9) Uani 1 1 d . . .
H24A H 0.6617 1.0337 -0.0139 0.063 Uiso 1 1 calc R . .
C25 C 0.7650(3) 1.0915(4) -0.07221(18) 0.0634(10) Uani 1 1 d . . .
H25A H 0.7265 1.0938 -0.1103 0.076 Uiso 1 1 calc R . .
C26 C 0.8597(3) 1.1242(3) -0.0740(2) 0.0615(11) Uani 1 1 d . . .
H26A H 0.8862 1.1468 -0.1132 0.074 Uiso 1 1 calc R . .
C27 C 0.9154(3) 1.1232(3) -0.01658(19) 0.0564(10) Uani 1 1 d . . .
H27A H 0.9793 1.1480 -0.0167 0.068 Uiso 1 1 calc R . .
C28 C 0.8757(2) 1.0854(3) 0.04108(17) 0.0439(8) Uani 1 1 d . . .
H28A H 0.9144 1.0846 0.0791 0.053 Uiso 1 1 calc R . .
C29 C 0.6368(2) 1.0944(3) 0.12203(15) 0.0396(7) Uani 1 1 d . . .
C30 C 0.5418(2) 1.0654(3) 0.10787(17) 0.0519(9) Uani 1 1 d . . .
H30A H 0.5258 0.9827 0.0895 0.062 Uiso 1 1 calc R . .
C31 C 0.4693(3) 1.1558(4) 0.12022(19) 0.0637(10) Uani 1 1 d . . .
H31A H 0.4062 1.1327 0.1099 0.076 Uiso 1 1 calc R . .
C32 C 0.4899(3) 1.2783(4) 0.14743(19) 0.0619(11) Uani 1 1 d . . .
H32A H 0.4411 1.3379 0.1563 0.074 Uiso 1 1 calc R . .
C33 C 0.5831(3) 1.3120(3) 0.16142(19) 0.0621(11) Uani 1 1 d . . .
H33A H 0.5979 1.3956 0.1793 0.075 Uiso 1 1 calc R . .
C34 C 0.6561(2) 1.2220(3) 0.14910(17) 0.0510(9) Uani 1 1 d . . .
H34A H 0.7190 1.2468 0.1590 0.061 Uiso 1 1 calc R . .
B3 B 0.7139(2) 0.9004(3) 0.23438(17) 0.0358(8) Uani 1 1 d . . .
H3 H 0.6372 0.9243 0.2326 0.043 Uiso 1 1 calc R . .
B4 B 0.7575(3) 0.7371(4) 0.25914(17) 0.0415(9) Uani 1 1 d . . .
H4 H 0.7098 0.6557 0.2735 0.050 Uiso 1 1 calc R . .
B5 B 0.8613(2) 0.7028(4) 0.21498(18) 0.0416(9) Uani 1 1 d . . .
H5 H 0.8799 0.5998 0.2010 0.050 Uiso 1 1 calc R . .
B6 B 0.8815(2) 0.8443(3) 0.16338(18) 0.0366(8) Uani 1 1 d . . .
H6 H 0.9132 0.8319 0.1158 0.044 Uiso 1 1 calc R . .
B7 B 0.8003(3) 1.0237(4) 0.25577(18) 0.0427(9) Uani 1 1 d . . .
H7 H 0.7803 1.1269 0.2685 0.051 Uiso 1 1 calc R . .
B8 B 0.7805(3) 0.8827(4) 0.30799(19) 0.0458(9) Uani 1 1 d . . .
H8 H 0.7478 0.8950 0.3552 0.055 Uiso 1 1 calc R . .
B9 B 0.8724(3) 0.7622(4) 0.29673(19) 0.0488(10) Uani 1 1 d . . .
H9 H 0.8996 0.6975 0.3368 0.059 Uiso 1 1 calc R . .
B10 B 0.9491(3) 0.8270(4) 0.23693(19) 0.0476(10) Uani 1 1 d . . .
H10 H 1.0258 0.8034 0.2380 0.057 Uiso 1 1 calc R . .
B11 B 0.9041(2) 0.9891(4) 0.21197(18) 0.0418(9) Uani 1 1 d . . .
H11 H 0.9510 1.0705 0.1966 0.050 Uiso 1 1 calc R . .
B12 B 0.8989(3) 0.9382(4) 0.2942(2) 0.0506(10) Uani 1 1 d . . .
H12 H 0.9436 0.9867 0.3328 0.061 Uiso 1 1 calc R . .
B13 B 0.7281(2) 0.9996(3) 0.10816(16) 0.0330(8) 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
P1 C11 1.809(3) . ?
P1 C17 1.811(3) . ?
P1 C1 1.840(3) . ?
P1 B13 2.113(3) . ?
C1 C2 1.674(4) . ?
C1 B4 1.716(4) . ?
C1 B3 1.718(4) . ?
C1 B5 1.720(4) . ?
C1 B6 1.724(4) . ?
C2 B13 1.696(4) . ?
C2 B11 1.722(4) . ?
C2 B7 1.731(4) . ?
C2 B6 1.736(4) . ?
C2 B3 1.739(4) . ?
C11 C12 1.384(4) . ?
C11 C16 1.400(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.382(6) . ?
C14 C15 1.370(5) . ?
C15 C16 1.386(5) . ?
C17 C18 1.390(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.368(4) . ?
C20 C21 1.373(5) . ?
C21 C22 1.377(4) . ?
C23 C28 1.386(4) . ?
C23 C24 1.398(4) . ?
C23 B13 1.609(4) . ?
C24 C25 1.385(5) . ?
C25 C26 1.371(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.385(4) . ?
C29 C30 1.381(4) . ?
C29 C34 1.409(4) . ?
C29 B13 1.626(4) . ?
C30 C31 1.391(4) . ?
C31 C32 1.367(5) . ?
C32 C33 1.369(5) . ?
C33 C34 1.392(4) . ?
B3 B8 1.751(5) . ?
B3 B7 1.767(5) . ?
B3 B4 1.803(5) . ?
B4 B9 1.772(5) . ?
B4 B5 1.784(5) . ?
B4 B8 1.785(5) . ?
B5 B9 1.782(5) . ?
B5 B10 1.789(5) . ?
B5 B6 1.795(5) . ?
B6 B10 1.756(5) . ?
B6 B11 1.774(5) . ?
B7 B12 1.779(6) . ?
B7 B11 1.781(5) . ?
B7 B8 1.798(5) . ?
B8 B9 1.784(5) . ?
B8 B12 1.786(5) . ?
B9 B10 1.792(5) . ?
B9 B12 1.793(6) . ?
B10 B12 1.785(6) . ?
B10 B11 1.800(5) . ?
B11 B12 1.770(6) . ?

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
C11 P1 C17 103.90(13) . . ?
C11 P1 C1 114.26(14) . . ?
C17 P1 C1 105.34(13) . . ?
C11 P1 B13 124.73(13) . . ?
C17 P1 B13 123.53(13) . . ?
C1 P1 B13 81.05(12) . . ?
C2 C1 B4 113.3(2) . . ?
C2 C1 B3 61.67(17) . . ?
B4 C1 B3 63.35(19) . . ?
C2 C1 B5 112.9(2) . . ?
B4 C1 B5 62.56(19) . . ?
B3 C1 B5 114.8(2) . . ?
C2 C1 B6 61.43(16) . . ?
B4 C1 B6 114.4(2) . . ?
B3 C1 B6 113.6(2) . . ?
B5 C1 B6 62.82(19) . . ?
C2 C1 P1 94.45(16) . . ?
B4 C1 P1 138.0(2) . . ?
B3 C1 P1 109.37(19) . . ?
B5 C1 P1 135.1(2) . . ?
B6 C1 P1 106.33(19) . . ?
C1 C2 B13 99.7(2) . . ?
C1 C2 B11 109.4(2) . . ?
B13 C2 B11 137.9(2) . . ?
C1 C2 B7 109.0(2) . . ?
B13 C2 B7 134.8(2) . . ?
B11 C2 B7 62.09(19) . . ?
C1 C2 B6 60.68(17) . . ?
B13 C2 B6 111.9(2) . . ?
B11 C2 B6 61.74(19) . . ?
B7 C2 B6 112.4(2) . . ?
C1 C2 B3 60.40(16) . . ?
B13 C2 B3 108.7(2) . . ?
B11 C2 B3 111.9(2) . . ?
B7 C2 B3 61.23(19) . . ?
B6 C2 B3 111.9(2) . . ?
C12 C11 C16 118.8(3) . . ?
C12 C11 P1 115.1(2) . . ?
C16 C11 P1 125.8(2) . . ?
C13 C12 C11 121.1(3) . . ?
C12 C13 C14 119.8(4) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 C16 120.9(4) . . ?
C15 C16 C11 119.5(3) . . ?
C18 C17 C22 118.4(3) . . ?
C18 C17 P1 122.6(2) . . ?
C22 C17 P1 118.8(2) . . ?
C19 C18 C17 119.8(3) . . ?
C20 C19 C18 121.2(3) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C17 120.9(3) . . ?
C28 C23 C24 115.7(3) . . ?
C28 C23 B13 126.9(3) . . ?
C24 C23 B13 117.4(3) . . ?
C25 C24 C23 122.3(3) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C27 119.0(3) . . ?
C28 C27 C26 119.9(3) . . ?
C27 C28 C23 122.7(3) . . ?
C30 C29 C34 115.9(3) . . ?
C30 C29 B13 127.0(3) . . ?
C34 C29 B13 117.1(3) . . ?
C29 C30 C31 122.2(3) . . ?
C32 C31 C30 120.6(4) . . ?
C31 C32 C33 119.1(3) . . ?
C32 C33 C34 120.5(3) . . ?
C33 C34 C29 121.6(3) . . ?
C1 B3 C2 57.93(16) . . ?
C1 B3 B8 104.8(2) . . ?
C2 B3 B8 106.7(2) . . ?
C1 B3 B7 105.4(2) . . ?
C2 B3 B7 59.15(18) . . ?
B8 B3 B7 61.5(2) . . ?
C1 B3 B4 58.27(17) . . ?
C2 B3 B4 106.2(2) . . ?
B8 B3 B4 60.3(2) . . ?
B7 B3 B4 109.7(3) . . ?
C1 B4 B9 104.2(2) . . ?
C1 B4 B5 58.83(18) . . ?
B9 B4 B5 60.1(2) . . ?
C1 B4 B8 103.4(2) . . ?
B9 B4 B8 60.2(2) . . ?
B5 B4 B8 108.2(3) . . ?
C1 B4 B3 58.37(18) . . ?
B9 B4 B3 106.6(3) . . ?
B5 B4 B3 107.7(2) . . ?
B8 B4 B3 58.4(2) . . ?
C1 B5 B9 103.6(2) . . ?
C1 B5 B4 58.61(18) . . ?
B9 B5 B4 59.6(2) . . ?
C1 B5 B10 103.7(2) . . ?
B9 B5 B10 60.2(2) . . ?
B4 B5 B10 107.9(3) . . ?
C1 B5 B6 58.68(18) . . ?
B9 B5 B6 106.7(3) . . ?
B4 B5 B6 107.8(2) . . ?
B10 B5 B6 58.7(2) . . ?
C1 B6 C2 57.89(16) . . ?
C1 B6 B10 104.9(2) . . ?
C2 B6 B10 106.7(2) . . ?
C1 B6 B11 104.8(2) . . ?
C2 B6 B11 58.76(18) . . ?
B10 B6 B11 61.3(2) . . ?
C1 B6 B5 58.50(18) . . ?
C2 B6 B5 106.5(2) . . ?
B10 B6 B5 60.5(2) . . ?
B11 B6 B5 109.5(3) . . ?
C2 B7 B3 59.62(18) . . ?
C2 B7 B12 104.7(2) . . ?
B3 B7 B12 106.7(3) . . ?
C2 B7 B11 58.72(18) . . ?
B3 B7 B11 107.9(2) . . ?
B12 B7 B11 59.6(2) . . ?
C2 B7 B8 105.1(2) . . ?
B3 B7 B8 58.8(2) . . ?
B12 B7 B8 59.9(2) . . ?
B11 B7 B8 107.6(3) . . ?
B3 B8 B9 108.4(3) . . ?
B3 B8 B4 61.3(2) . . ?
B9 B8 B4 59.6(2) . . ?
B3 B8 B12 107.2(3) . . ?
B9 B8 B12 60.3(2) . . ?
B4 B8 B12 107.9(3) . . ?
B3 B8 B7 59.7(2) . . ?
B9 B8 B7 108.4(3) . . ?
B4 B8 B7 109.1(3) . . ?
B12 B8 B7 59.5(2) . . ?
B4 B9 B5 60.3(2) . . ?
B4 B9 B8 60.2(2) . . ?
B5 B9 B8 108.3(3) . . ?
B4 B9 B10 108.3(3) . . ?
B5 B9 B10 60.1(2) . . ?
B8 B9 B10 107.9(3) . . ?
B4 B9 B12 108.1(3) . . ?
B5 B9 B12 107.8(3) . . ?
B8 B9 B12 59.9(2) . . ?
B10 B9 B12 59.7(2) . . ?
B6 B10 B12 107.1(3) . . ?
B6 B10 B5 60.8(2) . . ?
B12 B10 B5 107.9(3) . . ?
B6 B10 B9 108.0(3) . . ?
B12 B10 B9 60.2(2) . . ?
B5 B10 B9 59.7(2) . . ?
B6 B10 B11 59.9(2) . . ?
B12 B10 B11 59.2(2) . . ?
B5 B10 B11 108.7(3) . . ?
B9 B10 B11 107.7(3) . . ?
C2 B11 B12 105.5(2) . . ?
C2 B11 B6 59.51(18) . . ?
B12 B11 B6 106.9(3) . . ?
C2 B11 B7 59.18(19) . . ?
B12 B11 B7 60.1(2) . . ?
B6 B11 B7 108.2(2) . . ?
C2 B11 B10 105.4(2) . . ?
B12 B11 B10 60.0(2) . . ?
B6 B11 B10 58.9(2) . . ?
B7 B11 B10 108.3(3) . . ?
B11 B12 B7 60.2(2) . . ?
B11 B12 B10 60.8(2) . . ?
B7 B12 B10 109.0(3) . . ?
B11 B12 B8 108.6(3) . . ?
B7 B12 B8 60.6(2) . . ?
B10 B12 B8 108.1(3) . . ?
B11 B12 B9 109.0(3) . . ?
B7 B12 B9 108.8(3) . . ?
B10 B12 B9 60.1(2) . . ?
B8 B12 B9 59.8(2) . . ?
C23 B13 C29 111.2(2) . . ?
C23 B13 C2 120.8(2) . . ?
C29 B13 C2 112.2(2) . . ?
C23 B13 P1 110.9(2) . . ?
C29 B13 P1 114.8(2) . . ?
C2 B13 P1 84.59(16) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.388
_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_4-Et3
_database_code_depnum_ccdc_archive 'CCDC 2026884'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H75 B11 N3 P'
_chemical_formula_weight         1012.13

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.553(3)
_cell_length_b                   14.829(3)
_cell_length_c                   15.990(3)
_cell_angle_alpha                69.051(4)
_cell_angle_beta                 79.173(4)
_cell_angle_gamma                70.065(4)
_cell_volume                     3021.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    64
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_T_max  0.6677
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40214
_diffrn_reflns_av_R_equivalents  0.1789
_diffrn_reflns_av_sigmaI/netI    0.1883
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.25
_reflns_number_total             10919
_reflns_number_gt                5182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0984P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10919
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2546
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.74094(8) 1.08227(8) 0.09983(7) 0.0422(3) Uani 1 1 d . . .
C1 C 0.6770(3) 1.0195(3) 0.2090(2) 0.0384(9) Uani 1 1 d . . .
C2 C 0.7329(3) 0.8926(3) 0.2542(2) 0.0411(10) Uani 1 1 d . . .
C11 C 0.6773(3) 1.0943(3) 0.0062(2) 0.0417(10) Uani 1 1 d . . .
C12 C 0.7345(3) 1.1041(3) -0.0753(3) 0.0583(12) Uani 1 1 d . . .
H12A H 0.7993 1.1023 -0.0771 0.070 Uiso 1 1 calc R . .
C13 C 0.6970(4) 1.1165(4) -0.1537(3) 0.0769(16) Uani 1 1 d . . .
H13A H 0.7360 1.1236 -0.2075 0.092 Uiso 1 1 calc R . .
C14 C 0.6014(4) 1.1179(4) -0.1509(3) 0.0732(15) Uani 1 1 d . . .
H14A H 0.5756 1.1262 -0.2031 0.088 Uiso 1 1 calc R . .
C15 C 0.5440(4) 1.1072(3) -0.0714(3) 0.0622(13) Uani 1 1 d . . .
H15A H 0.4800 1.1067 -0.0698 0.075 Uiso 1 1 calc R . .
C16 C 0.5805(3) 1.0973(3) 0.0058(3) 0.0516(11) Uani 1 1 d . . .
H16A H 0.5399 1.0925 0.0586 0.062 Uiso 1 1 calc R . .
C17 C 0.6977(3) 1.2126(3) 0.1013(3) 0.0488(11) Uani 1 1 d . . .
C18 C 0.6042(4) 1.2786(4) 0.0811(3) 0.0708(14) Uani 1 1 d . . .
H18A H 0.5598 1.2579 0.0628 0.085 Uiso 1 1 calc R . .
C19 C 0.5773(5) 1.3748(4) 0.0882(4) 0.0923(18) Uani 1 1 d . . .
H19A H 0.5140 1.4176 0.0771 0.111 Uiso 1 1 calc R . .
C20 C 0.6444(7) 1.4074(5) 0.1116(4) 0.111(2) Uani 1 1 d . . .
H20A H 0.6266 1.4721 0.1159 0.133 Uiso 1 1 calc R . .
C21 C 0.7375(6) 1.3431(6) 0.1284(4) 0.101(2) Uani 1 1 d . . .
H21A H 0.7831 1.3650 0.1434 0.121 Uiso 1 1 calc R . .
C22 C 0.7636(4) 1.2481(4) 0.1234(3) 0.0701(14) Uani 1 1 d . . .
H22A H 0.8270 1.2058 0.1350 0.084 Uiso 1 1 calc R . .
C23 C 0.9757(3) 0.7606(3) 0.2704(3) 0.0489(11) Uani 1 1 d . . .
C24 C 0.9964(3) 0.8526(4) 0.2375(3) 0.0627(13) Uani 1 1 d . . .
H24A H 0.9711 0.9000 0.1845 0.075 Uiso 1 1 calc R . .
C25 C 1.0539(4) 0.8741(5) 0.2827(4) 0.0844(18) Uani 1 1 d . . .
H25A H 1.0664 0.9363 0.2599 0.101 Uiso 1 1 calc R . .
C26 C 1.0928(4) 0.8053(7) 0.3607(5) 0.103(2) Uani 1 1 d . . .
H26A H 1.1315 0.8207 0.3907 0.123 Uiso 1 1 calc R . .
C27 C 1.0745(4) 0.7138(6) 0.3940(4) 0.096(2) Uani 1 1 d . . .
H27A H 1.1010 0.6665 0.4467 0.115 Uiso 1 1 calc R . .
C28 C 1.0157(3) 0.6913(4) 0.3488(3) 0.0666(14) Uani 1 1 d . . .
H28A H 1.0034 0.6291 0.3719 0.080 Uiso 1 1 calc R . .
C29 C 0.8175(3) 0.5939(3) 0.1054(3) 0.0410(10) Uani 1 1 d . . .
C30 C 0.7201(3) 0.6515(3) 0.1141(3) 0.0526(11) Uani 1 1 d . . .
H30A H 0.6977 0.6744 0.1635 0.063 Uiso 1 1 calc R . .
C31 C 0.6561(4) 0.6750(4) 0.0496(3) 0.0700(14) Uani 1 1 d . . .
H31A H 0.5913 0.7132 0.0566 0.084 Uiso 1 1 calc R . .
C32 C 0.6874(4) 0.6425(4) -0.0242(4) 0.0760(15) Uani 1 1 d . . .
H32A H 0.6444 0.6598 -0.0677 0.091 Uiso 1 1 calc R . .
C33 C 0.7832(4) 0.5838(4) -0.0333(3) 0.0728(15) Uani 1 1 d . . .
H33A H 0.8052 0.5608 -0.0826 0.087 Uiso 1 1 calc R . .
C34 C 0.8462(3) 0.5595(3) 0.0320(3) 0.0544(12) Uani 1 1 d . . .
H34A H 0.9101 0.5187 0.0261 0.065 Uiso 1 1 calc R . .
C41 C 0.8911(3) 0.5642(3) 0.1746(2) 0.0422(10) Uani 1 1 d . . .
H41A H 0.9191 0.4906 0.1900 0.051 Uiso 1 1 calc R . .
C42 C 0.8481(3) 0.5831(3) 0.2630(2) 0.0398(10) Uani 1 1 d . . .
C43 C 0.7933(3) 0.5141(3) 0.3269(3) 0.0454(10) Uani 1 1 d . . .
C44 C 0.7633(3) 0.5125(3) 0.4147(3) 0.0555(12) Uani 1 1 d . . .
H44A H 0.7780 0.5562 0.4361 0.067 Uiso 1 1 calc R . .
C45 C 0.7119(3) 0.4476(4) 0.4718(3) 0.0655(14) Uani 1 1 d . . .
H45A H 0.6935 0.4496 0.5302 0.079 Uiso 1 1 calc R . .
C46 C 0.6866(3) 0.3792(4) 0.4452(3) 0.0603(13) Uani 1 1 d . . .
C47 C 0.7167(4) 0.3822(4) 0.3562(3) 0.0737(15) Uani 1 1 d . . .
H47A H 0.7012 0.3396 0.3340 0.088 Uiso 1 1 calc R . .
C48 C 0.7684(4) 0.4461(4) 0.3003(3) 0.0685(14) Uani 1 1 d . . .
H48A H 0.7875 0.4439 0.2420 0.082 Uiso 1 1 calc R . .
C51 C 0.8618(3) 0.6591(3) 0.2814(2) 0.0435(10) Uani 1 1 d . . .
H51A H 0.8401 0.6627 0.3390 0.052 Uiso 1 1 calc R . .
C52 C 0.9082(3) 0.7398(3) 0.2207(2) 0.0378(9) Uani 1 1 d . . .
C53 C 0.9547(3) 0.7202(3) 0.1270(2) 0.0385(9) Uani 1 1 d . . .
C54 C 1.0505(3) 0.7472(3) 0.0948(3) 0.0482(11) Uani 1 1 d . . .
H54A H 1.0491 0.8114 0.0555 0.058 Uiso 1 1 calc R . .
C55 C 1.1366(3) 0.6801(4) 0.1223(3) 0.0550(12) Uani 1 1 d . . .
H55A H 1.1939 0.6981 0.1002 0.066 Uiso 1 1 calc R . .
C56 C 1.1424(3) 0.5796(4) 0.1859(3) 0.0525(11) Uani 1 1 d . . .
C57 C 1.0657(3) 0.5444(3) 0.1948(3) 0.0483(11) Uani 1 1 d . . .
H57A H 1.0657 0.4817 0.2364 0.058 Uiso 1 1 calc R . .
C58 C 0.9792(3) 0.6067(3) 0.1371(2) 0.0406(10) Uani 1 1 d . . .
H58A H 0.9996 0.5999 0.0771 0.049 Uiso 1 1 calc R . .
C61 C 0.8002(3) 0.8511(3) 0.0952(2) 0.0414(10) Uani 1 1 d . . .
H61A H 0.7469 0.8980 0.0638 0.050 Uiso 1 1 calc R . .
C62 C 0.8769(3) 0.7908(3) 0.0592(2) 0.0390(9) Uani 1 1 d . . .
C63 C 0.8869(3) 0.7921(3) -0.0344(2) 0.0435(10) Uani 1 1 d . . .
C64 C 0.9742(3) 0.7517(3) -0.0814(3) 0.0502(11) Uani 1 1 d . . .
H64A H 1.0309 0.7178 -0.0509 0.060 Uiso 1 1 calc R . .
C65 C 0.9791(4) 0.7601(4) -0.1707(3) 0.0653(13) Uani 1 1 d . . .
H65A H 1.0390 0.7338 -0.1992 0.078 Uiso 1 1 calc R . .
C66 C 0.8952(4) 0.8079(4) -0.2197(3) 0.0664(14) Uani 1 1 d . . .
C67 C 0.8071(4) 0.8475(4) -0.1739(3) 0.0667(14) Uani 1 1 d . . .
H67A H 0.7501 0.8797 -0.2041 0.080 Uiso 1 1 calc R . .
C68 C 0.8037(3) 0.8395(3) -0.0852(3) 0.0568(12) Uani 1 1 d . . .
H68A H 0.7438 0.8665 -0.0572 0.068 Uiso 1 1 calc R . .
C101 C 0.5121(5) 0.3179(5) 0.4084(5) 0.120(2) Uani 1 1 d . . .
H10A H 0.4924 0.2749 0.3870 0.181 Uiso 1 1 calc R . .
H10B H 0.5309 0.3692 0.3582 0.181 Uiso 1 1 calc R . .
H10C H 0.4584 0.3492 0.4439 0.181 Uiso 1 1 calc R . .
C102 C 0.5977(5) 0.2556(5) 0.4651(4) 0.0926(18) Uani 1 1 d . . .
H10D H 0.5780 0.2032 0.5148 0.111 Uiso 1 1 calc R . .
H10E H 0.6504 0.2223 0.4291 0.111 Uiso 1 1 calc R . .
C103 C 0.6196(5) 0.2988(5) 0.5989(4) 0.0940(19) Uani 1 1 d . . .
H10F H 0.6228 0.2288 0.6314 0.113 Uiso 1 1 calc R . .
H10G H 0.6713 0.3132 0.6176 0.113 Uiso 1 1 calc R . .
C104 C 0.5248(5) 0.3643(6) 0.6217(6) 0.139(3) Uani 1 1 d . . .
H10H H 0.5169 0.3529 0.6853 0.208 Uiso 1 1 calc R . .
H10I H 0.4734 0.3494 0.6044 0.208 Uiso 1 1 calc R . .
H10J H 0.5219 0.4338 0.5906 0.208 Uiso 1 1 calc R . .
C105 C 1.1951(6) 0.4070(6) 0.3785(5) 0.140(3) Uani 1 1 d . . .
H10K H 1.2063 0.3363 0.4110 0.211 Uiso 1 1 calc R . .
H10L H 1.1259 0.4401 0.3758 0.211 Uiso 1 1 calc R . .
H10M H 1.2225 0.4365 0.4085 0.211 Uiso 1 1 calc R . .
C106 C 1.2426(4) 0.4195(5) 0.2855(4) 0.0968(19) Uani 1 1 d . . .
H10N H 1.3122 0.3847 0.2892 0.116 Uiso 1 1 calc R . .
H10O H 1.2162 0.3870 0.2568 0.116 Uiso 1 1 calc R . .
C107 C 1.2901(4) 0.5788(5) 0.2433(4) 0.098(2) Uani 1 1 d . . .
H10P H 1.3047 0.5515 0.3058 0.118 Uiso 1 1 calc R . .
H10Q H 1.2532 0.6497 0.2311 0.118 Uiso 1 1 calc R . .
C108 C 1.3859(5) 0.5698(7) 0.1843(5) 0.139(3) Uani 1 1 d . . .
H10R H 1.4225 0.6062 0.1963 0.209 Uiso 1 1 calc R . .
H10S H 1.3720 0.5977 0.1223 0.209 Uiso 1 1 calc R . .
H10T H 1.4236 0.4998 0.1972 0.209 Uiso 1 1 calc R . .
C109 C 1.0560(7) 0.8442(8) -0.3910(6) 0.198(5) Uani 1 1 d . . .
H10U H 1.1142 0.8131 -0.4223 0.296 Uiso 1 1 calc R . .
H10V H 1.0736 0.8540 -0.3406 0.296 Uiso 1 1 calc R . .
H10W H 1.0220 0.9085 -0.4308 0.296 Uiso 1 1 calc R . .
C110 C 0.9913(6) 0.7780(7) -0.3588(4) 0.134(3) Uani 1 1 d . . .
H11A H 0.9761 0.7671 -0.4103 0.161 Uiso 1 1 calc R . .
H11B H 1.0275 0.7128 -0.3203 0.161 Uiso 1 1 calc R . .
C111 C 0.8116(5) 0.8738(5) -0.3618(4) 0.112(2) Uani 1 1 d . . .
H11C H 0.8212 0.8564 -0.4165 0.134 Uiso 1 1 calc R . .
H11D H 0.7550 0.8550 -0.3267 0.134 Uiso 1 1 calc R . .
C112 C 0.7927(6) 0.9837(7) -0.3849(5) 0.145(3) Uani 1 1 d . . .
H11E H 0.7350 1.0190 -0.4176 0.217 Uiso 1 1 calc R . .
H11F H 0.8477 1.0028 -0.4213 0.217 Uiso 1 1 calc R . .
H11G H 0.7830 1.0011 -0.3308 0.217 Uiso 1 1 calc R . .
N1 N 0.6358(4) 0.3133(4) 0.5016(3) 0.0897(15) Uani 1 1 d . . .
N2 N 1.2295(3) 0.5253(3) 0.2284(3) 0.0752(12) Uani 1 1 d . . .
N3 N 0.8995(3) 0.8159(4) -0.3098(3) 0.0927(15) Uani 1 1 d . . .
B3 B 0.7556(4) 0.9755(4) 0.2949(3) 0.0513(13) Uani 1 1 d . . .
H3 H 0.8274 0.9888 0.2852 0.062 Uiso 1 1 calc R . .
B4 B 0.6419(4) 1.0744(4) 0.2930(3) 0.0551(14) Uani 1 1 d . . .
H4 H 0.6402 1.1523 0.2828 0.066 Uiso 1 1 calc R . .
B5 B 0.5552(4) 1.0501(4) 0.2473(3) 0.0500(13) Uani 1 1 d . . .
H5 H 0.4971 1.1117 0.2076 0.060 Uiso 1 1 calc R . .
B6 B 0.6150(3) 0.9361(4) 0.2210(3) 0.0448(12) Uani 1 1 d . . .
H6 H 0.5966 0.9234 0.1633 0.054 Uiso 1 1 calc R . .
B7 B 0.7352(4) 0.8604(4) 0.3692(3) 0.0540(14) Uani 1 1 d . . .
H7 H 0.7934 0.7989 0.4087 0.065 Uiso 1 1 calc R . .
B8 B 0.6769(4) 0.9748(4) 0.3944(3) 0.0616(15) Uani 1 1 d . . .
H8 H 0.6979 0.9880 0.4507 0.074 Uiso 1 1 calc R . .
B9 B 0.5534(4) 1.0202(5) 0.3660(3) 0.0632(15) Uani 1 1 d . . .
H9 H 0.4940 1.0620 0.4041 0.076 Uiso 1 1 calc R . .
B10 B 0.5349(4) 0.9350(5) 0.3201(3) 0.0625(15) Uani 1 1 d . . .
H10 H 0.4635 0.9216 0.3278 0.075 Uiso 1 1 calc R . .
B11 B 0.6484(4) 0.8357(4) 0.3221(3) 0.0557(14) Uani 1 1 d . . .
H11 H 0.6505 0.7580 0.3307 0.067 Uiso 1 1 calc R . .
B12 B 0.6106(4) 0.8886(5) 0.4121(3) 0.0666(16) Uani 1 1 d . . .
H12 H 0.5878 0.8453 0.4799 0.080 Uiso 1 1 calc R . .
B13 B 0.8109(3) 0.8335(3) 0.1914(3) 0.0382(11) 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
P1 C17 1.825(4) . ?
P1 C11 1.828(4) . ?
P1 C1 1.896(4) . ?
C1 B6 1.705(6) . ?
C1 C2 1.712(5) . ?
C1 B5 1.723(6) . ?
C1 B4 1.723(6) . ?
C1 B3 1.750(6) . ?
C2 B13 1.608(6) . ?
C2 B11 1.719(6) . ?
C2 B3 1.726(6) . ?
C2 B6 1.727(6) . ?
C2 B7 1.731(6) . ?
C11 C16 1.397(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.389(6) . ?
C13 C14 1.376(7) . ?
C14 C15 1.373(6) . ?
C15 C16 1.374(5) . ?
C17 C22 1.387(6) . ?
C17 C18 1.395(6) . ?
C18 C19 1.386(7) . ?
C19 C20 1.384(9) . ?
C20 C21 1.376(9) . ?
C21 C22 1.357(7) . ?
C23 C28 1.383(6) . ?
C23 C24 1.390(6) . ?
C23 C52 1.539(5) . ?
C24 C25 1.378(6) . ?
C25 C26 1.371(8) . ?
C26 C27 1.370(8) . ?
C27 C28 1.400(7) . ?
C29 C34 1.382(5) . ?
C29 C30 1.394(5) . ?
C29 C41 1.531(5) . ?
C30 C31 1.391(6) . ?
C31 C32 1.375(7) . ?
C32 C33 1.381(7) . ?
C33 C34 1.388(6) . ?
C41 C42 1.516(5) . ?
C41 C58 1.547(5) . ?
C42 C51 1.346(5) . ?
C42 C43 1.493(5) . ?
C43 C44 1.384(5) . ?
C43 C48 1.394(6) . ?
C44 C45 1.386(6) . ?
C45 C46 1.404(6) . ?
C46 N1 1.388(6) . ?
C46 C47 1.397(6) . ?
C47 C48 1.375(6) . ?
C51 C52 1.517(5) . ?
C52 C53 1.608(5) . ?
C52 B13 1.611(6) . ?
C53 C54 1.527(5) . ?
C53 C62 1.547(5) . ?
C53 C58 1.551(5) . ?
C54 C55 1.340(5) . ?
C55 C56 1.458(6) . ?
C56 C57 1.350(6) . ?
C56 N2 1.398(5) . ?
C57 C58 1.525(5) . ?
C61 C62 1.350(5) . ?
C61 B13 1.494(5) . ?
C62 C63 1.470(5) . ?
C63 C64 1.408(5) . ?
C63 C68 1.415(5) . ?
C64 C65 1.379(5) . ?
C65 C66 1.406(6) . ?
C66 N3 1.395(5) . ?
C66 C67 1.402(6) . ?
C67 C68 1.373(5) . ?
C101 C102 1.505(7) . ?
C102 N1 1.478(6) . ?
C103 C104 1.459(8) . ?
C103 N1 1.476(6) . ?
C105 C106 1.492(9) . ?
C106 N2 1.472(7) . ?
C107 N2 1.468(7) . ?
C107 C108 1.523(8) . ?
C109 C110 1.483(11) . ?
C110 N3 1.458(7) . ?
C111 C112 1.474(9) . ?
C111 N3 1.485(7) . ?
B3 B8 1.776(7) . ?
B3 B7 1.782(7) . ?
B3 B4 1.795(7) . ?
B4 B5 1.762(7) . ?
B4 B9 1.771(8) . ?
B4 B8 1.776(7) . ?
B5 B10 1.775(8) . ?
B5 B6 1.778(7) . ?
B5 B9 1.786(7) . ?
B6 B11 1.774(7) . ?
B6 B10 1.781(7) . ?
B7 B8 1.772(7) . ?
B7 B12 1.776(8) . ?
B7 B11 1.780(7) . ?
B8 B12 1.768(8) . ?
B8 B9 1.776(8) . ?
B9 B12 1.771(8) . ?
B9 B10 1.782(7) . ?
B10 B12 1.794(8) . ?
B10 B11 1.795(8) . ?
B11 B12 1.790(7) . ?

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
C17 P1 C11 100.64(18) . . ?
C17 P1 C1 99.95(17) . . ?
C11 P1 C1 108.72(17) . . ?
B6 C1 C2 60.7(2) . . ?
B6 C1 B5 62.5(3) . . ?
C2 C1 B5 110.5(3) . . ?
B6 C1 B4 112.2(3) . . ?
C2 C1 B4 109.4(3) . . ?
B5 C1 B4 61.5(3) . . ?
B6 C1 B3 111.4(3) . . ?
C2 C1 B3 59.8(2) . . ?
B5 C1 B3 112.6(3) . . ?
B4 C1 B3 62.2(3) . . ?
B6 C1 P1 124.6(2) . . ?
C2 C1 P1 114.0(2) . . ?
B5 C1 P1 130.1(3) . . ?
B4 C1 P1 119.8(3) . . ?
B3 C1 P1 108.5(3) . . ?
B13 C2 C1 118.8(3) . . ?
B13 C2 B11 117.6(3) . . ?
C1 C2 B11 109.4(3) . . ?
B13 C2 B3 123.9(3) . . ?
C1 C2 B3 61.2(2) . . ?
B11 C2 B3 112.8(3) . . ?
B13 C2 B6 112.7(3) . . ?
C1 C2 B6 59.4(2) . . ?
B11 C2 B6 62.0(3) . . ?
B3 C2 B6 111.5(3) . . ?
B13 C2 B7 125.2(3) . . ?
C1 C2 B7 110.2(3) . . ?
B11 C2 B7 62.1(3) . . ?
B3 C2 B7 62.1(3) . . ?
B6 C2 B7 112.3(3) . . ?
C16 C11 C12 117.1(4) . . ?
C16 C11 P1 128.7(3) . . ?
C12 C11 P1 114.1(3) . . ?
C13 C12 C11 121.7(4) . . ?
C14 C13 C12 119.2(5) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 120.5(4) . . ?
C15 C16 C11 121.1(4) . . ?
C22 C17 C18 118.3(4) . . ?
C22 C17 P1 117.1(4) . . ?
C18 C17 P1 124.7(3) . . ?
C19 C18 C17 120.0(5) . . ?
C20 C19 C18 120.2(6) . . ?
C21 C20 C19 119.4(6) . . ?
C22 C21 C20 120.7(6) . . ?
C21 C22 C17 121.4(6) . . ?
C28 C23 C24 118.0(4) . . ?
C28 C23 C52 122.2(4) . . ?
C24 C23 C52 119.8(4) . . ?
C25 C24 C23 120.8(5) . . ?
C26 C25 C24 120.9(6) . . ?
C27 C26 C25 119.5(6) . . ?
C26 C27 C28 120.0(6) . . ?
C23 C28 C27 120.8(5) . . ?
C34 C29 C30 117.4(4) . . ?
C34 C29 C41 119.5(4) . . ?
C30 C29 C41 123.1(3) . . ?
C31 C30 C29 120.5(4) . . ?
C32 C31 C30 120.9(5) . . ?
C31 C32 C33 119.3(4) . . ?
C32 C33 C34 119.4(4) . . ?
C29 C34 C33 122.4(4) . . ?
C42 C41 C29 115.8(3) . . ?
C42 C41 C58 110.4(3) . . ?
C29 C41 C58 113.9(3) . . ?
C51 C42 C43 122.9(3) . . ?
C51 C42 C41 119.4(3) . . ?
C43 C42 C41 117.7(3) . . ?
C44 C43 C48 115.3(4) . . ?
C44 C43 C42 123.8(4) . . ?
C48 C43 C42 120.9(4) . . ?
C43 C44 C45 122.0(4) . . ?
C44 C45 C46 122.8(4) . . ?
N1 C46 C47 121.9(4) . . ?
N1 C46 C45 123.5(4) . . ?
C47 C46 C45 114.5(4) . . ?
C48 C47 C46 122.3(4) . . ?
C47 C48 C43 123.1(4) . . ?
C42 C51 C52 128.7(3) . . ?
C51 C52 C23 112.4(3) . . ?
C51 C52 C53 112.1(3) . . ?
C23 C52 C53 115.5(3) . . ?
C51 C52 B13 99.9(3) . . ?
C23 C52 B13 113.2(3) . . ?
C53 C52 B13 102.3(3) . . ?
C54 C53 C62 109.3(3) . . ?
C54 C53 C58 106.4(3) . . ?
C62 C53 C58 113.5(3) . . ?
C54 C53 C52 112.4(3) . . ?
C62 C53 C52 104.9(3) . . ?
C58 C53 C52 110.4(3) . . ?
C55 C54 C53 121.2(4) . . ?
C54 C55 C56 121.5(4) . . ?
C57 C56 N2 125.3(4) . . ?
C57 C56 C55 117.4(4) . . ?
N2 C56 C55 117.1(4) . . ?
C56 C57 C58 120.4(4) . . ?
C57 C58 C41 110.7(3) . . ?
C57 C58 C53 110.0(3) . . ?
C41 C58 C53 113.7(3) . . ?
C62 C61 B13 112.0(4) . . ?
C61 C62 C63 124.1(4) . . ?
C61 C62 C53 112.7(3) . . ?
C63 C62 C53 123.1(3) . . ?
C64 C63 C68 114.7(3) . . ?
C64 C63 C62 126.0(4) . . ?
C68 C63 C62 119.3(4) . . ?
C65 C64 C63 122.8(4) . . ?
C64 C65 C66 121.2(4) . . ?
N3 C66 C67 121.5(4) . . ?
N3 C66 C65 121.5(4) . . ?
C67 C66 C65 117.0(4) . . ?
C68 C67 C66 121.0(4) . . ?
C67 C68 C63 123.2(4) . . ?
N1 C102 C101 114.8(5) . . ?
C104 C103 N1 111.8(6) . . ?
N2 C106 C105 114.6(6) . . ?
N2 C107 C108 112.7(5) . . ?
N3 C110 C109 115.6(7) . . ?
C112 C111 N3 111.5(6) . . ?
C46 N1 C103 120.9(4) . . ?
C46 N1 C102 120.3(4) . . ?
C103 N1 C102 118.9(4) . . ?
C56 N2 C107 120.3(4) . . ?
C56 N2 C106 118.9(4) . . ?
C107 N2 C106 117.4(4) . . ?
C66 N3 C110 121.9(4) . . ?
C66 N3 C111 120.3(4) . . ?
C110 N3 C111 117.4(4) . . ?
C2 B3 C1 59.0(2) . . ?
C2 B3 B8 105.5(4) . . ?
C1 B3 B8 105.0(3) . . ?
C2 B3 B7 59.1(2) . . ?
C1 B3 B7 106.2(3) . . ?
B8 B3 B7 59.7(3) . . ?
C2 B3 B4 105.6(3) . . ?
C1 B3 B4 58.2(2) . . ?
B8 B3 B4 59.7(3) . . ?
B7 B3 B4 107.4(4) . . ?
C1 B4 B5 59.2(2) . . ?
C1 B4 B9 106.6(3) . . ?
B5 B4 B9 60.7(3) . . ?
C1 B4 B8 106.1(4) . . ?
B5 B4 B8 108.7(4) . . ?
B9 B4 B8 60.1(3) . . ?
C1 B4 B3 59.6(2) . . ?
B5 B4 B3 108.6(3) . . ?
B9 B4 B3 108.2(4) . . ?
B8 B4 B3 59.7(3) . . ?
C1 B5 B4 59.3(3) . . ?
C1 B5 B10 105.9(4) . . ?
B4 B5 B10 108.0(4) . . ?
C1 B5 B6 58.3(2) . . ?
B4 B5 B6 107.0(4) . . ?
B10 B5 B6 60.2(3) . . ?
C1 B5 B9 106.0(3) . . ?
B4 B5 B9 59.9(3) . . ?
B10 B5 B9 60.1(3) . . ?
B6 B5 B9 107.5(4) . . ?
C1 B6 C2 59.8(2) . . ?
C1 B6 B11 107.2(3) . . ?
C2 B6 B11 58.8(3) . . ?
C1 B6 B5 59.2(3) . . ?
C2 B6 B5 107.2(3) . . ?
B11 B6 B5 108.7(3) . . ?
C1 B6 B10 106.4(3) . . ?
C2 B6 B10 106.5(3) . . ?
B11 B6 B10 60.6(3) . . ?
B5 B6 B10 59.8(3) . . ?
C2 B7 B8 105.5(3) . . ?
C2 B7 B12 105.8(3) . . ?
B8 B7 B12 59.8(3) . . ?
C2 B7 B11 58.6(2) . . ?
B8 B7 B11 107.8(4) . . ?
B12 B7 B11 60.5(3) . . ?
C2 B7 B3 58.8(2) . . ?
B8 B7 B3 60.0(3) . . ?
B12 B7 B3 107.8(4) . . ?
B11 B7 B3 107.3(3) . . ?
B12 B8 B7 60.2(3) . . ?
B12 B8 B9 60.0(3) . . ?
B7 B8 B9 108.6(4) . . ?
B12 B8 B3 108.5(3) . . ?
B7 B8 B3 60.3(3) . . ?
B9 B8 B3 108.8(3) . . ?
B12 B8 B4 107.8(4) . . ?
B7 B8 B4 108.7(3) . . ?
B9 B8 B4 59.8(3) . . ?
B3 B8 B4 60.7(3) . . ?
B4 B9 B12 107.9(4) . . ?
B4 B9 B8 60.1(3) . . ?
B12 B9 B8 59.8(3) . . ?
B4 B9 B10 107.3(3) . . ?
B12 B9 B10 60.6(3) . . ?
B8 B9 B10 108.0(4) . . ?
B4 B9 B5 59.4(3) . . ?
B12 B9 B5 108.2(4) . . ?
B8 B9 B5 107.6(4) . . ?
B10 B9 B5 59.7(3) . . ?
B5 B10 B6 60.0(3) . . ?
B5 B10 B9 60.3(3) . . ?
B6 B10 B9 107.5(4) . . ?
B5 B10 B12 107.7(4) . . ?
B6 B10 B12 107.0(4) . . ?
B9 B10 B12 59.4(3) . . ?
B5 B10 B11 107.9(4) . . ?
B6 B10 B11 59.5(3) . . ?
B9 B10 B11 107.4(4) . . ?
B12 B10 B11 59.9(3) . . ?
C2 B11 B6 59.2(2) . . ?
C2 B11 B7 59.3(2) . . ?
B6 B11 B7 107.9(3) . . ?
C2 B11 B12 105.7(3) . . ?
B6 B11 B12 107.5(4) . . ?
B7 B11 B12 59.7(3) . . ?
C2 B11 B10 106.3(4) . . ?
B6 B11 B10 59.9(3) . . ?
B7 B11 B10 108.1(4) . . ?
B12 B11 B10 60.1(3) . . ?
B8 B12 B9 60.2(3) . . ?
B8 B12 B7 60.0(3) . . ?
B9 B12 B7 108.6(4) . . ?
B8 B12 B11 107.5(4) . . ?
B9 B12 B11 108.1(4) . . ?
B7 B12 B11 59.9(3) . . ?
B8 B12 B10 107.9(4) . . ?
B9 B12 B10 60.0(3) . . ?
B7 B12 B10 108.3(3) . . ?
B11 B12 B10 60.1(3) . . ?
C61 B13 C2 124.9(4) . . ?
C61 B13 C52 107.4(3) . . ?
C2 B13 C52 127.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_4-EtMe2
_database_code_depnum_ccdc_archive 'CCDC 2026885'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.33 H22.33 B3.67 N P0.33'
_chemical_formula_weight         318.67

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'
N N 0.0061 0.0033 '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'
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                   11.524(3)
_cell_length_b                   14.772(4)
_cell_length_c                   20.643(6)
_cell_angle_alpha                77.743(5)
_cell_angle_beta                 77.242(5)
_cell_angle_gamma                71.242(5)
_cell_volume                     3207.3(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2033
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.54

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9853
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21696
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11548
_reflns_number_gt                4528
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.1351P)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         11548
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2503
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.842
_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
P1 P 0.85657(10) 1.23958(8) 0.14598(6) 0.0595(3) Uani 1 1 d . . . . .
N1 N 1.5526(3) 0.6072(3) 0.4196(2) 0.0815(12) Uani 1 1 d . . . . .
N2 N 0.6800(3) 0.9253(3) 0.52831(18) 0.0659(10) Uani 1 1 d . . . . .
N3 N 0.5485(3) 0.7772(3) 0.1399(2) 0.0777(11) Uani 1 1 d . . . . .
B3 B 1.0491(5) 1.2137(4) 0.2264(2) 0.0613(13) Uani 1 1 d . . . . .
H3 H 0.973510 1.250968 0.262952 0.074 Uiso 1 1 calc R U . . .
B4 B 1.1085(5) 1.2748(4) 0.1495(3) 0.0662(14) Uani 1 1 d . . . . .
H4 H 1.071438 1.353737 0.136569 0.079 Uiso 1 1 calc R U . . .
B5 B 1.1539(5) 1.2010(4) 0.0867(3) 0.0683(14) Uani 1 1 d . . . . .
H5 H 1.146336 1.230584 0.033735 0.082 Uiso 1 1 calc R U . . .
B6 B 1.1247(4) 1.0889(4) 0.1262(2) 0.0573(13) Uani 1 1 d . . . . .
H6 H 1.097233 1.045244 0.098477 0.069 Uiso 1 1 calc R U . . .
B7 B 1.1723(4) 1.1137(4) 0.2517(3) 0.0659(14) Uani 1 1 d . . . . .
H7 H 1.177573 1.086068 0.305145 0.079 Uiso 1 1 calc R U . . .
B8 B 1.2025(5) 1.2227(4) 0.2116(3) 0.0771(16) Uani 1 1 d . . . . .
H8 H 1.228367 1.267039 0.239447 0.092 Uiso 1 1 calc R U . . .
B9 B 1.2674(5) 1.2140(4) 0.1265(3) 0.0787(17) Uani 1 1 d . . . . .
H9 H 1.335440 1.252133 0.098696 0.094 Uiso 1 1 calc R U . . .
B10 B 1.2786(5) 1.0985(4) 0.1114(3) 0.0805(17) Uani 1 1 d . . . . .
H10 H 1.352862 1.060806 0.074459 0.097 Uiso 1 1 calc R U . . .
B11 B 1.2181(4) 1.0356(4) 0.1887(3) 0.0670(14) Uani 1 1 d . . . . .
H11 H 1.252786 0.956514 0.201557 0.080 Uiso 1 1 calc R U . . .
B12 B 1.3071(5) 1.1153(4) 0.1888(3) 0.0763(16) Uani 1 1 d . . . . .
H12 H 1.401011 1.088564 0.201935 0.092 Uiso 1 1 calc R U . . .
B13 B 0.9690(4) 1.0398(3) 0.2424(2) 0.0448(10) Uani 1 1 d . . . . .
C1 C 1.0267(4) 1.1968(3) 0.1501(2) 0.0573(11) Uani 1 1 d . . . . .
C2 C 1.0681(3) 1.0993(3) 0.21006(19) 0.0529(10) Uani 1 1 d . . . . .
C11 C 0.8297(4) 1.1831(3) 0.0821(2) 0.0560(10) Uani 1 1 d . . . . .
C12 C 0.9035(4) 1.1576(3) 0.0239(2) 0.0700(12) Uani 1 1 d . . . . .
H12A H 0.979708 1.170922 0.011707 0.084 Uiso 1 1 calc R U . . .
C13 C 0.8688(5) 1.1126(4) -0.0174(3) 0.0814(14) Uani 1 1 d . . . . .
H13A H 0.922741 1.094034 -0.056170 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7546(5) 1.0948(4) -0.0018(3) 0.0962(18) Uani 1 1 d . . . . .
H14A H 0.730141 1.065946 -0.030339 0.115 Uiso 1 1 calc R U . . .
C15 C 0.6778(5) 1.1205(4) 0.0564(3) 0.0932(17) Uani 1 1 d . . . . .
H15A H 0.600604 1.108837 0.067963 0.112 Uiso 1 1 calc R U . . .
C16 C 0.7160(4) 1.1638(3) 0.0976(2) 0.0733(13) Uani 1 1 d . . . . .
H16A H 0.663574 1.180654 0.137181 0.088 Uiso 1 1 calc R U . . .
C17 C 0.8411(4) 1.3652(3) 0.1052(3) 0.0692(12) Uani 1 1 d . . . . .
C18 C 0.7958(5) 1.4344(4) 0.1465(3) 0.0933(16) Uani 1 1 d . . . . .
H18A H 0.774041 1.416999 0.192585 0.112 Uiso 1 1 calc R U . . .
C19 C 0.7825(6) 1.5326(5) 0.1187(5) 0.120(2) Uani 1 1 d . . . . .
H19A H 0.753937 1.580159 0.146281 0.144 Uiso 1 1 calc R U . . .
C20 C 0.8111(7) 1.5563(5) 0.0525(5) 0.134(3) Uani 1 1 d . . . . .
H20A H 0.803652 1.620787 0.034390 0.161 Uiso 1 1 calc R U . . .
C21 C 0.8501(7) 1.4906(5) 0.0115(4) 0.142(3) Uani 1 1 d . . . . .
H21A H 0.867224 1.509610 -0.034671 0.170 Uiso 1 1 calc R U . . .
C22 C 0.8652(5) 1.3945(4) 0.0371(3) 0.0944(16) Uani 1 1 d . . . . .
H22A H 0.891919 1.348929 0.008058 0.113 Uiso 1 1 calc R U . . .
C23 C 0.8830(3) 1.0832(3) 0.36438(19) 0.0471(9) Uani 1 1 d . . . . .
C24 C 0.9287(4) 1.0749(3) 0.4222(2) 0.0565(10) Uani 1 1 d . . . . .
H24A H 0.988682 1.018601 0.435756 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8865(4) 1.1494(4) 0.4607(2) 0.0720(13) Uani 1 1 d . . . . .
H25A H 0.918642 1.142732 0.499582 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7975(5) 1.2327(3) 0.4414(3) 0.0716(13) Uani 1 1 d . . . . .
H26A H 0.769124 1.282657 0.466997 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7517(4) 1.2411(3) 0.3850(2) 0.0731(13) Uani 1 1 d . . . . .
H27A H 0.690519 1.297021 0.372125 0.088 Uiso 1 1 calc R U . . .
C28 C 0.7946(4) 1.1673(3) 0.3455(2) 0.0596(11) Uani 1 1 d . . . . .
H28A H 0.763265 1.175126 0.306150 0.071 Uiso 1 1 calc R U . . .
C29 C 1.0118(3) 0.7377(3) 0.27921(19) 0.0494(10) Uani 1 1 d . . . . .
C30 C 0.9512(4) 0.6723(3) 0.2772(2) 0.0704(13) Uani 1 1 d . . . . .
H30A H 0.895250 0.656584 0.314564 0.085 Uiso 1 1 calc R U . . .
C31 C 0.9712(5) 0.6303(4) 0.2221(3) 0.0969(18) Uani 1 1 d . . . . .
H31A H 0.926304 0.588296 0.221530 0.116 Uiso 1 1 calc R U . . .
C32 C 1.0568(6) 0.6486(4) 0.1666(3) 0.0960(17) Uani 1 1 d . . . . .
H32A H 1.070431 0.618951 0.129039 0.115 Uiso 1 1 calc R U . . .
C33 C 1.1214(5) 0.7113(4) 0.1679(2) 0.0804(14) Uani 1 1 d . . . . .
H33A H 1.181251 0.723247 0.131497 0.097 Uiso 1 1 calc R U . . .
C34 C 1.0976(4) 0.7560(3) 0.2226(2) 0.0636(12) Uani 1 1 d . . . . .
H34A H 1.140004 0.800136 0.222201 0.076 Uiso 1 1 calc R U . . .
C41 C 0.9873(3) 0.7832(3) 0.34286(18) 0.0459(9) Uani 1 1 d . . . . .
H41A H 0.997541 0.728474 0.379583 0.055 Uiso 1 1 calc R U . . .
C42 C 1.0810(3) 0.8327(3) 0.34584(17) 0.0430(9) Uani 1 1 d . . . . .
C43 C 1.2049(3) 0.7747(3) 0.36060(18) 0.0449(9) Uani 1 1 d . . . . .
C44 C 1.2444(4) 0.6753(3) 0.3693(3) 0.0774(14) Uani 1 1 d . . . . .
H44A H 1.191181 0.642886 0.363443 0.093 Uiso 1 1 calc R U . . .
C45 C 1.3568(4) 0.6220(3) 0.3859(3) 0.0868(16) Uani 1 1 d . . . . .
H45A H 1.377814 0.555045 0.389237 0.104 Uiso 1 1 calc R U . . .
C46 C 1.4396(4) 0.6610(3) 0.3978(2) 0.0622(11) Uani 1 1 d . . . . .
C47 C 1.4044(4) 0.7614(3) 0.3890(2) 0.0588(11) Uani 1 1 d . . . . .
H47A H 1.457646 0.793008 0.395722 0.071 Uiso 1 1 calc R U . . .
C48 C 1.2913(3) 0.8147(3) 0.3703(2) 0.0585(11) Uani 1 1 d . . . . .
H48A H 1.272222 0.881746 0.363814 0.070 Uiso 1 1 calc R U . . .
C51 C 1.0456(3) 0.9303(3) 0.33811(18) 0.0478(9) Uani 1 1 d . . . . .
H51A H 1.103922 0.956958 0.345070 0.057 Uiso 1 1 calc R U . . .
C52 C 0.9283(3) 1.0024(3) 0.32026(18) 0.0444(9) Uani 1 1 d . . . . .
C53 C 0.8259(3) 0.9508(3) 0.31885(18) 0.0445(9) Uani 1 1 d . . . . .
C54 C 0.6960(3) 1.0055(3) 0.3489(2) 0.0519(10) Uani 1 1 d . . . . .
H54A H 0.646382 1.050838 0.320097 0.062 Uiso 1 1 calc R U . . .
C55 C 0.6504(4) 0.9932(3) 0.4116(2) 0.0598(11) Uani 1 1 d . . . . .
H55A H 0.570941 1.030825 0.426663 0.072 Uiso 1 1 calc R U . . .
C56 C 0.7230(4) 0.9194(3) 0.4610(2) 0.0544(11) Uani 1 1 d . . . . .
C57 C 0.8237(3) 0.8542(3) 0.43512(19) 0.0468(9) Uani 1 1 d . . . . .
H57A H 0.876170 0.811298 0.463606 0.056 Uiso 1 1 calc R U . . .
C58 C 0.8544(3) 0.8483(3) 0.36149(18) 0.0453(9) Uani 1 1 d . . . . .
H58A H 0.798285 0.816400 0.352463 0.054 Uiso 1 1 calc R U . . .
C61 C 0.9057(3) 0.9988(3) 0.2034(2) 0.0529(10) Uani 1 1 d . . . . .
H61A H 0.917424 1.006942 0.156720 0.063 Uiso 1 1 calc R U . . .
C62 C 0.8302(3) 0.9487(3) 0.24429(19) 0.0479(9) Uani 1 1 d . . . . .
C63 C 0.7571(3) 0.9022(3) 0.21996(19) 0.0529(10) Uani 1 1 d . . . . .
C64 C 0.7871(4) 0.8848(3) 0.1526(2) 0.0691(13) Uani 1 1 d . . . . .
H64A H 0.855251 0.900848 0.124841 0.083 Uiso 1 1 calc R U . . .
C65 C 0.7177(4) 0.8448(4) 0.1277(2) 0.0749(14) Uani 1 1 d . . . . .
H65A H 0.740445 0.834527 0.083106 0.090 Uiso 1 1 calc R U . . .
C66 C 0.6160(4) 0.8193(3) 0.1654(2) 0.0581(11) Uani 1 1 d . . . . .
C67 C 0.5868(4) 0.8348(3) 0.2322(2) 0.0630(12) Uani 1 1 d . . . . .
H67A H 0.520006 0.816540 0.259783 0.076 Uiso 1 1 calc R U . . .
C68 C 0.6538(3) 0.8765(3) 0.2589(2) 0.0578(11) Uani 1 1 d . . . . .
H68A H 0.629624 0.887487 0.303308 0.069 Uiso 1 1 calc R U . . .
C101 C 1.6763(6) 0.5209(5) 0.3260(4) 0.138(3) Uani 1 1 d . . . . .
H10A H 1.715223 0.457216 0.314237 0.207 Uiso 1 1 calc R U . . .
H10B H 1.615553 0.556259 0.297637 0.207 Uiso 1 1 calc R U . . .
H10C H 1.738001 0.554061 0.320010 0.207 Uiso 1 1 calc R U . . .
C102 C 1.6129(4) 0.5130(3) 0.3991(3) 0.0876(16) Uani 1 1 d . . . . .
H10D H 1.551727 0.478338 0.405205 0.105 Uiso 1 1 calc R U . . .
H10E H 1.674269 0.476139 0.427594 0.105 Uiso 1 1 calc R U . . .
C103 C 1.6325(4) 0.6580(4) 0.4327(3) 0.0942(17) Uani 1 1 d . . . . .
H10F H 1.634126 0.712973 0.397431 0.113 Uiso 1 1 calc R U . . .
H10G H 1.716499 0.615027 0.430949 0.113 Uiso 1 1 calc R U . . .
C104 C 1.5922(7) 0.6924(6) 0.4980(3) 0.137(3) Uani 1 1 d . . . . .
H10H H 1.648091 0.725156 0.503717 0.206 Uiso 1 1 calc R U . . .
H10I H 1.509800 0.736313 0.499695 0.206 Uiso 1 1 calc R U . . .
H10J H 1.592216 0.638317 0.533230 0.206 Uiso 1 1 calc R U . . .
C105 C 0.7449(5) 0.8498(4) 0.5753(2) 0.0919(16) Uani 1 1 d . . . . .
H10K H 0.707281 0.861193 0.620352 0.138 Uiso 1 1 calc R U . . .
H10L H 0.740375 0.788450 0.569158 0.138 Uiso 1 1 calc R U . . .
H10M H 0.830321 0.849236 0.567857 0.138 Uiso 1 1 calc R U . . .
C106 C 0.6561(5) 1.0204(4) 0.5479(3) 0.1007(18) Uani 1 1 d . . . . .
H10N H 0.626642 1.017026 0.595419 0.151 Uiso 1 1 calc R U . . .
H10O H 0.731510 1.038885 0.537095 0.151 Uiso 1 1 calc R U . . .
H10P H 0.594370 1.067456 0.524119 0.151 Uiso 1 1 calc R U . . .
C107 C 0.5536(5) 0.7905(4) 0.0676(3) 0.0919(16) Uani 1 1 d . . . . .
H10Q H 0.502054 0.757042 0.057750 0.138 Uiso 1 1 calc R U . . .
H10R H 0.524273 0.858183 0.050834 0.138 Uiso 1 1 calc R U . . .
H10S H 0.637740 0.764949 0.046396 0.138 Uiso 1 1 calc R U . . .
C108 C 0.4481(4) 0.7461(4) 0.1823(3) 0.0987(18) Uani 1 1 d . . . . .
H10T H 0.411306 0.718664 0.156767 0.148 Uiso 1 1 calc R U . . .
H10U H 0.478677 0.698361 0.218778 0.148 Uiso 1 1 calc R U . . .
H10V H 0.386718 0.800524 0.199828 0.148 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
P1 C11 1.830(4) . ?
P1 C17 1.837(5) . ?
P1 C1 1.872(4) . ?
N1 C46 1.403(5) . ?
N1 C102 1.447(5) . ?
N1 C103 1.459(6) . ?
N2 C56 1.380(5) . ?
N2 C105 1.440(6) . ?
N2 C106 1.468(6) . ?
N3 C66 1.379(5) . ?
N3 C108 1.428(6) . ?
N3 C107 1.454(6) . ?
B3 C2 1.729(6) . ?
B3 C1 1.731(6) . ?
B3 B4 1.764(7) . ?
B3 B7 1.768(7) . ?
B3 B8 1.770(7) . ?
B3 H3 1.1000 . ?
B4 C1 1.704(6) . ?
B4 B8 1.751(8) . ?
B4 B5 1.754(7) . ?
B4 B9 1.767(8) . ?
B4 H4 1.1000 . ?
B5 C1 1.743(6) . ?
B5 B9 1.768(7) . ?
B5 B6 1.784(7) . ?
B5 B10 1.793(8) . ?
B5 H5 1.1000 . ?
B6 C1 1.729(6) . ?
B6 C2 1.731(6) . ?
B6 B11 1.755(7) . ?
B6 B10 1.779(7) . ?
B6 H6 1.1000 . ?
B7 C2 1.710(6) . ?
B7 B8 1.751(8) . ?
B7 B12 1.794(8) . ?
B7 B11 1.801(7) . ?
B7 H7 1.1000 . ?
B8 B12 1.740(8) . ?
B8 B9 1.765(8) . ?
B8 H8 1.1000 . ?
B9 B12 1.739(9) . ?
B9 B10 1.758(8) . ?
B9 H9 1.1000 . ?
B10 B12 1.782(8) . ?
B10 B11 1.786(8) . ?
B10 H10 1.1000 . ?
B11 C2 1.691(6) . ?
B11 B12 1.794(7) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
B13 C61 1.517(5) . ?
B13 C52 1.601(6) . ?
B13 C2 1.606(5) . ?
C1 C2 1.703(6) . ?
C11 C12 1.356(5) . ?
C11 C16 1.384(6) . ?
C12 C13 1.376(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.381(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(6) . ?
C17 C22 1.374(6) . ?
C18 C19 1.414(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.331(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.326(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.373(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.375(5) . ?
C23 C28 1.375(5) . ?
C23 C52 1.541(5) . ?
C24 C25 1.392(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.349(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.397(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.374(5) . ?
C29 C34 1.394(5) . ?
C29 C41 1.532(5) . ?
C30 C31 1.351(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.378(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.369(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.360(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C41 C42 1.504(5) . ?
C41 C58 1.539(5) . ?
C41 H41A 0.9800 . ?
C42 C51 1.350(5) . ?
C42 C43 1.470(5) . ?
C43 C44 1.375(5) . ?
C43 C48 1.377(5) . ?
C44 C45 1.357(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.350(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.389(6) . ?
C47 C48 1.378(5) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C51 C52 1.491(5) . ?
C51 H51A 0.9300 . ?
C52 C53 1.607(5) . ?
C53 C54 1.518(5) . ?
C53 C62 1.535(5) . ?
C53 C58 1.555(5) . ?
C54 C55 1.282(5) . ?
C54 H54A 0.9300 . ?
C55 C56 1.499(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.337(5) . ?
C57 C58 1.497(5) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9800 . ?
C61 C62 1.357(5) . ?
C61 H61A 0.9300 . ?
C62 C63 1.462(5) . ?
C63 C68 1.396(5) . ?
C63 C64 1.414(5) . ?
C64 C65 1.368(5) . ?
C64 H64A 0.9300 . ?
C65 C66 1.370(6) . ?
C65 H65A 0.9300 . ?
C66 C67 1.397(5) . ?
C67 C68 1.384(5) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
C101 C102 1.523(8) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C103 C104 1.468(7) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C105 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C106 H10P 0.9600 . ?
C107 H10Q 0.9600 . ?
C107 H10R 0.9600 . ?
C107 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C108 H10U 0.9600 . ?
C108 H10V 0.9600 . ?

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
C11 P1 C17 103.5(2) . . ?
C11 P1 C1 108.19(18) . . ?
C17 P1 C1 100.17(19) . . ?
C46 N1 C102 117.9(4) . . ?
C46 N1 C103 119.2(4) . . ?
C102 N1 C103 116.9(4) . . ?
C56 N2 C105 116.6(4) . . ?
C56 N2 C106 115.9(4) . . ?
C105 N2 C106 110.6(4) . . ?
C66 N3 C108 120.2(4) . . ?
C66 N3 C107 119.4(4) . . ?
C108 N3 C107 117.9(4) . . ?
C2 B3 C1 59.0(2) . . ?
C2 B3 B4 104.7(3) . . ?
C1 B3 B4 58.4(2) . . ?
C2 B3 B7 58.6(3) . . ?
C1 B3 B7 106.5(3) . . ?
B4 B3 B7 107.3(4) . . ?
C2 B3 B8 103.8(4) . . ?
C1 B3 B8 104.9(3) . . ?
B4 B3 B8 59.4(3) . . ?
B7 B3 B8 59.4(3) . . ?
C2 B3 H3 124.3 . . ?
C1 B3 H3 123.2 . . ?
B4 B3 H3 122.8 . . ?
B7 B3 H3 122.0 . . ?
B8 B3 H3 123.8 . . ?
C1 B4 B8 106.9(4) . . ?
C1 B4 B5 60.5(2) . . ?
B8 B4 B5 109.2(4) . . ?
C1 B4 B3 59.9(2) . . ?
B8 B4 B3 60.5(3) . . ?
B5 B4 B3 110.4(3) . . ?
C1 B4 B9 107.1(3) . . ?
B8 B4 B9 60.2(3) . . ?
B5 B4 B9 60.3(3) . . ?
B3 B4 B9 109.2(4) . . ?
C1 B4 H4 122.8 . . ?
B8 B4 H4 121.8 . . ?
B5 B4 H4 120.2 . . ?
B3 B4 H4 120.4 . . ?
B9 B4 H4 121.7 . . ?
C1 B5 B4 58.3(2) . . ?
C1 B5 B9 105.4(3) . . ?
B4 B5 B9 60.2(3) . . ?
C1 B5 B6 58.7(2) . . ?
B4 B5 B6 106.2(4) . . ?
B9 B5 B6 106.4(4) . . ?
C1 B5 B10 105.6(4) . . ?
B4 B5 B10 107.2(4) . . ?
B9 B5 B10 59.2(3) . . ?
B6 B5 B10 59.7(3) . . ?
C1 B5 H5 123.9 . . ?
B4 B5 H5 122.3 . . ?
B9 B5 H5 122.7 . . ?
B6 B5 H5 122.7 . . ?
B10 B5 H5 122.4 . . ?
C1 B6 C2 59.0(2) . . ?
C1 B6 B11 106.2(3) . . ?
C2 B6 B11 58.0(3) . . ?
C1 B6 B10 106.7(3) . . ?
C2 B6 B10 105.8(3) . . ?
B11 B6 B10 60.7(3) . . ?
C1 B6 B5 59.5(3) . . ?
C2 B6 B5 106.5(3) . . ?
B11 B6 B5 108.8(3) . . ?
B10 B6 B5 60.4(3) . . ?
C1 B6 H6 122.9 . . ?
C2 B6 H6 123.7 . . ?
B11 B6 H6 121.9 . . ?
B10 B6 H6 122.1 . . ?
B5 B6 H6 121.4 . . ?
C2 B7 B8 105.4(4) . . ?
C2 B7 B3 59.6(2) . . ?
B8 B7 B3 60.4(3) . . ?
C2 B7 B12 104.5(3) . . ?
B8 B7 B12 58.8(3) . . ?
B3 B7 B12 107.4(4) . . ?
C2 B7 B11 57.5(2) . . ?
B8 B7 B11 106.4(4) . . ?
B3 B7 B11 107.0(3) . . ?
B12 B7 B11 59.9(3) . . ?
C2 B7 H7 124.3 . . ?
B8 B7 H7 122.7 . . ?
B3 B7 H7 121.4 . . ?
B12 B7 H7 122.9 . . ?
B11 B7 H7 122.7 . . ?
B12 B8 B7 61.8(3) . . ?
B12 B8 B4 108.1(4) . . ?
B7 B8 B4 108.6(3) . . ?
B12 B8 B9 59.5(3) . . ?
B7 B8 B9 109.5(4) . . ?
B4 B8 B9 60.3(3) . . ?
B12 B8 B3 109.7(4) . . ?
B7 B8 B3 60.3(3) . . ?
B4 B8 B3 60.1(3) . . ?
B9 B8 B3 109.1(4) . . ?
B12 B8 H8 121.0 . . ?
B7 B8 H8 120.6 . . ?
B4 B8 H8 121.8 . . ?
B9 B8 H8 121.3 . . ?
B3 B8 H8 121.0 . . ?
B12 B9 B10 61.3(3) . . ?
B12 B9 B8 59.5(3) . . ?
B10 B9 B8 108.6(4) . . ?
B12 B9 B4 107.4(4) . . ?
B10 B9 B4 108.2(3) . . ?
B8 B9 B4 59.5(3) . . ?
B12 B9 B5 109.8(4) . . ?
B10 B9 B5 61.1(3) . . ?
B8 B9 B5 108.0(3) . . ?
B4 B9 B5 59.5(3) . . ?
B12 B9 H9 121.1 . . ?
B10 B9 H9 120.7 . . ?
B8 B9 H9 122.1 . . ?
B4 B9 H9 122.5 . . ?
B5 B9 H9 120.9 . . ?
B9 B10 B6 107.0(4) . . ?
B9 B10 B12 58.9(3) . . ?
B6 B10 B12 106.9(4) . . ?
B9 B10 B11 107.0(4) . . ?
B6 B10 B11 59.0(3) . . ?
B12 B10 B11 60.4(3) . . ?
B9 B10 B5 59.7(3) . . ?
B6 B10 B5 59.9(3) . . ?
B12 B10 B5 106.8(4) . . ?
B11 B10 B5 107.1(4) . . ?
B9 B10 H10 122.5 . . ?
B6 B10 H10 122.4 . . ?
B12 B10 H10 122.4 . . ?
B11 B10 H10 122.2 . . ?
B5 B10 H10 122.2 . . ?
C2 B11 B6 60.3(3) . . ?
C2 B11 B10 107.2(4) . . ?
B6 B11 B10 60.3(3) . . ?
C2 B11 B12 105.2(4) . . ?
B6 B11 B12 107.4(4) . . ?
B10 B11 B12 59.7(3) . . ?
C2 B11 B7 58.5(3) . . ?
B6 B11 B7 108.3(4) . . ?
B10 B11 B7 108.4(4) . . ?
B12 B11 B7 59.9(3) . . ?
C2 B11 H11 123.3 . . ?
B6 B11 H11 121.2 . . ?
B10 B11 H11 121.5 . . ?
B12 B11 H11 122.9 . . ?
B7 B11 H11 121.6 . . ?
B9 B12 B8 61.0(3) . . ?
B9 B12 B10 59.9(3) . . ?
B8 B12 B10 108.7(4) . . ?
B9 B12 B7 108.7(4) . . ?
B8 B12 B7 59.4(3) . . ?
B10 B12 B7 109.0(4) . . ?
B9 B12 B11 107.5(4) . . ?
B8 B12 B11 107.2(4) . . ?
B10 B12 B11 59.9(3) . . ?
B7 B12 B11 60.3(3) . . ?
B9 B12 H12 121.4 . . ?
B8 B12 H12 121.7 . . ?
B10 B12 H12 121.2 . . ?
B7 B12 H12 121.3 . . ?
B11 B12 H12 122.3 . . ?
C61 B13 C52 106.4(3) . . ?
C61 B13 C2 125.5(3) . . ?
C52 B13 C2 127.8(3) . . ?
C2 C1 B4 108.5(3) . . ?
C2 C1 B6 60.6(3) . . ?
B4 C1 B6 111.0(3) . . ?
C2 C1 B3 60.5(2) . . ?
B4 C1 B3 61.8(3) . . ?
B6 C1 B3 112.0(3) . . ?
C2 C1 B5 109.7(3) . . ?
B4 C1 B5 61.2(3) . . ?
B6 C1 B5 61.8(3) . . ?
B3 C1 B5 112.5(3) . . ?
C2 C1 P1 114.0(2) . . ?
B4 C1 P1 122.0(3) . . ?
B6 C1 P1 123.5(3) . . ?
B3 C1 P1 109.2(3) . . ?
B5 C1 P1 130.1(3) . . ?
B13 C2 B11 117.9(3) . . ?
B13 C2 C1 117.6(3) . . ?
B11 C2 C1 110.4(3) . . ?
B13 C2 B7 124.9(3) . . ?
B11 C2 B7 63.9(3) . . ?
C1 C2 B7 110.5(3) . . ?
B13 C2 B3 122.9(3) . . ?
B11 C2 B3 114.0(3) . . ?
C1 C2 B3 60.6(2) . . ?
B7 C2 B3 61.9(3) . . ?
B13 C2 B6 112.4(3) . . ?
B11 C2 B6 61.7(3) . . ?
C1 C2 B6 60.5(2) . . ?
B7 C2 B6 113.8(3) . . ?
B3 C2 B6 112.0(3) . . ?
C12 C11 C16 117.2(4) . . ?
C12 C11 P1 130.0(3) . . ?
C16 C11 P1 112.8(3) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C11 122.2(4) . . ?
C15 C16 H16A 118.9 . . ?
C11 C16 H16A 118.9 . . ?
C18 C17 C22 118.4(5) . . ?
C18 C17 P1 116.4(4) . . ?
C22 C17 P1 125.1(4) . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 120.1(7) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 120.6(6) . . ?
C21 C22 H22A 119.7 . . ?
C17 C22 H22A 119.7 . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 C52 122.4(3) . . ?
C28 C23 C52 119.4(3) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C23 C28 C27 120.3(4) . . ?
C23 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C34 116.7(3) . . ?
C30 C29 C41 119.8(3) . . ?
C34 C29 C41 123.4(3) . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C29 122.1(4) . . ?
C33 C34 H34A 118.9 . . ?
C29 C34 H34A 118.9 . . ?
C42 C41 C29 114.5(3) . . ?
C42 C41 C58 110.5(3) . . ?
C29 C41 C58 115.7(3) . . ?
C42 C41 H41A 105.0 . . ?
C29 C41 H41A 105.0 . . ?
C58 C41 H41A 105.0 . . ?
C51 C42 C43 121.9(3) . . ?
C51 C42 C41 118.2(3) . . ?
C43 C42 C41 119.9(3) . . ?
C44 C43 C48 113.1(4) . . ?
C44 C43 C42 123.7(3) . . ?
C48 C43 C42 123.1(3) . . ?
C45 C44 C43 123.5(4) . . ?
C45 C44 H44A 118.3 . . ?
C43 C44 H44A 118.3 . . ?
C46 C45 C44 123.4(4) . . ?
C46 C45 H45A 118.3 . . ?
C44 C45 H45A 118.3 . . ?
C45 C46 C47 115.1(4) . . ?
C45 C46 N1 124.4(4) . . ?
C47 C46 N1 120.4(4) . . ?
C48 C47 C46 120.8(4) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C43 C48 C47 124.0(4) . . ?
C43 C48 H48A 118.0 . . ?
C47 C48 H48A 118.0 . . ?
C42 C51 C52 130.7(3) . . ?
C42 C51 H51A 114.7 . . ?
C52 C51 H51A 114.7 . . ?
C51 C52 C23 111.1(3) . . ?
C51 C52 B13 102.2(3) . . ?
C23 C52 B13 113.5(3) . . ?
C51 C52 C53 111.5(3) . . ?
C23 C52 C53 114.7(3) . . ?
B13 C52 C53 103.0(3) . . ?
C54 C53 C62 109.5(3) . . ?
C54 C53 C58 106.0(3) . . ?
C62 C53 C58 113.0(3) . . ?
C54 C53 C52 112.5(3) . . ?
C62 C53 C52 105.5(3) . . ?
C58 C53 C52 110.4(3) . . ?
C55 C54 C53 124.1(4) . . ?
C55 C54 H54A 117.9 . . ?
C53 C54 H54A 117.9 . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C57 C56 N2 126.5(4) . . ?
C57 C56 C55 116.3(4) . . ?
N2 C56 C55 117.2(4) . . ?
C56 C57 C58 121.8(4) . . ?
C56 C57 H57A 119.1 . . ?
C58 C57 H57A 119.1 . . ?
C57 C58 C41 111.1(3) . . ?
C57 C58 C53 111.2(3) . . ?
C41 C58 C53 114.3(3) . . ?
C57 C58 H58A 106.6 . . ?
C41 C58 H58A 106.6 . . ?
C53 C58 H58A 106.6 . . ?
C62 C61 B13 112.4(3) . . ?
C62 C61 H61A 123.8 . . ?
B13 C61 H61A 123.8 . . ?
C61 C62 C63 123.8(3) . . ?
C61 C62 C53 112.0(3) . . ?
C63 C62 C53 124.1(3) . . ?
C68 C63 C64 116.5(3) . . ?
C68 C63 C62 123.7(4) . . ?
C64 C63 C62 119.8(3) . . ?
C65 C64 C63 121.2(4) . . ?
C65 C64 H64A 119.4 . . ?
C63 C64 H64A 119.4 . . ?
C64 C65 C66 122.9(4) . . ?
C64 C65 H65A 118.5 . . ?
C66 C65 H65A 118.5 . . ?
C65 C66 N3 122.2(4) . . ?
C65 C66 C67 116.3(3) . . ?
N3 C66 C67 121.4(4) . . ?
C68 C67 C66 122.4(4) . . ?
C68 C67 H67A 118.8 . . ?
C66 C67 H67A 118.8 . . ?
C67 C68 C63 120.7(4) . . ?
C67 C68 H68A 119.6 . . ?
C63 C68 H68A 119.6 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N1 C102 C101 111.8(5) . . ?
N1 C102 H10D 109.3 . . ?
C101 C102 H10D 109.3 . . ?
N1 C102 H10E 109.3 . . ?
C101 C102 H10E 109.3 . . ?
H10D C102 H10E 107.9 . . ?
N1 C103 C104 113.3(5) . . ?
N1 C103 H10F 108.9 . . ?
C104 C103 H10F 108.9 . . ?
N1 C103 H10G 108.9 . . ?
C104 C103 H10G 108.9 . . ?
H10F C103 H10G 107.7 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N2 C105 H10K 109.5 . . ?
N2 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
N2 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
N2 C106 H10N 109.5 . . ?
N2 C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N2 C106 H10P 109.5 . . ?
H10N C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
N3 C107 H10Q 109.5 . . ?
N3 C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
N3 C107 H10S 109.5 . . ?
H10Q C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
N3 C108 H10T 109.5 . . ?
N3 C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
N3 C108 H10V 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.071


# start Validation Reply Form
_vrf_PLAT026_4-EtMe2             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 39% Check
RESPONSE: crystal quality is low
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Me
_database_code_depnum_ccdc_archive 'CCDC 2026882'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H41 B11 N P'
_chemical_formula_weight         637.58

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   11.5120(13)
_cell_length_b                   22.661(3)
_cell_length_c                   14.8847(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.426(3)
_cell_angle_gamma                90.00
_cell_volume                     3865.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    142
_cell_measurement_theta_min      14
_cell_measurement_theta_max      14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640361
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21265
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7000
_reflns_number_gt                3796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0904P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7000
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1769
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.86448(6) 0.20669(3) 0.51336(4) 0.0409(2) Uani 1 1 d . . .
N1 N 1.0526(4) 0.10452(15) 0.9332(2) 0.1105(13) Uani 1 1 d . . .
C1 C 0.9249(3) 0.22925(11) 0.40821(18) 0.0498(7) Uani 1 1 d . . .
C2 C 0.9712(3) 0.17378(12) 0.34465(18) 0.0543(8) Uani 1 1 d . . .
C11 C 0.7113(2) 0.19004(11) 0.49416(17) 0.0458(7) Uani 1 1 d . . .
C12 C 0.6290(3) 0.22816(14) 0.4495(2) 0.0620(8) Uani 1 1 d . . .
H12A H 0.6533 0.2639 0.4271 0.074 Uiso 1 1 calc R . .
C13 C 0.5131(3) 0.21322(17) 0.4385(3) 0.0791(10) Uani 1 1 d . . .
H13A H 0.4592 0.2383 0.4076 0.095 Uiso 1 1 calc R . .
C14 C 0.4771(3) 0.16083(19) 0.4735(3) 0.0917(13) Uani 1 1 d . . .
H14A H 0.3984 0.1508 0.4664 0.110 Uiso 1 1 calc R . .
C15 C 0.5554(3) 0.12324(16) 0.5185(3) 0.0823(11) Uani 1 1 d . . .
H15A H 0.5295 0.0883 0.5427 0.099 Uiso 1 1 calc R . .
C16 C 0.6733(3) 0.13703(12) 0.5283(2) 0.0596(8) Uani 1 1 d . . .
H16A H 0.7266 0.1110 0.5575 0.072 Uiso 1 1 calc R . .
C17 C 0.8882(2) 0.26748(11) 0.58984(18) 0.0450(7) Uani 1 1 d . . .
C18 C 0.9989(3) 0.27554(13) 0.6346(2) 0.0662(9) Uani 1 1 d . . .
H18A H 1.0582 0.2489 0.6260 0.079 Uiso 1 1 calc R . .
C19 C 1.0205(3) 0.32290(15) 0.6917(2) 0.0802(11) Uani 1 1 d . . .
H19A H 1.0946 0.3282 0.7213 0.096 Uiso 1 1 calc R . .
C20 C 0.9330(4) 0.36243(14) 0.7049(2) 0.0706(10) Uani 1 1 d . . .
H20A H 0.9481 0.3945 0.7434 0.085 Uiso 1 1 calc R . .
C21 C 0.8258(3) 0.35475(13) 0.6624(2) 0.0648(9) Uani 1 1 d . . .
H21A H 0.7669 0.3814 0.6722 0.078 Uiso 1 1 calc R . .
C22 C 0.8016(3) 0.30763(11) 0.60401(19) 0.0517(7) Uani 1 1 d . . .
H22A H 0.7272 0.3031 0.5745 0.062 Uiso 1 1 calc R . .
C23 C 1.0730(3) 0.06751(11) 0.34791(19) 0.0492(7) Uani 1 1 d . . .
C24 C 1.0669(3) 0.03620(12) 0.2675(2) 0.0618(8) Uani 1 1 d . . .
H24A H 0.9961 0.0351 0.2318 0.074 Uiso 1 1 calc R . .
C25 C 1.1610(4) 0.00659(13) 0.2379(2) 0.0740(10) Uani 1 1 d . . .
H25A H 1.1526 -0.0134 0.1831 0.089 Uiso 1 1 calc R . .
C26 C 1.2654(4) 0.00650(13) 0.2882(3) 0.0734(10) Uani 1 1 d . . .
H26A H 1.3285 -0.0137 0.2683 0.088 Uiso 1 1 calc R . .
C27 C 1.2771(3) 0.03627(15) 0.3682(3) 0.0765(10) Uani 1 1 d . . .
H27A H 1.3484 0.0365 0.4032 0.092 Uiso 1 1 calc R . .
C28 C 1.1819(3) 0.06626(13) 0.3974(2) 0.0618(8) Uani 1 1 d . . .
H28A H 1.1915 0.0863 0.4522 0.074 Uiso 1 1 calc R . .
C29 C 0.8402(3) 0.06922(12) 0.34961(19) 0.0499(7) Uani 1 1 d . . .
C30 C 0.7923(3) 0.02980(13) 0.4068(2) 0.0598(8) Uani 1 1 d . . .
H30A H 0.8271 0.0261 0.4655 0.072 Uiso 1 1 calc R . .
C31 C 0.6952(3) -0.00443(15) 0.3810(3) 0.0773(10) Uani 1 1 d . . .
H31A H 0.6664 -0.0301 0.4223 0.093 Uiso 1 1 calc R . .
C32 C 0.6415(4) -0.00085(18) 0.2958(4) 0.0942(13) Uani 1 1 d . . .
H32A H 0.5765 -0.0240 0.2786 0.113 Uiso 1 1 calc R . .
C33 C 0.6847(4) 0.03742(19) 0.2355(3) 0.0979(14) Uani 1 1 d . . .
H33A H 0.6487 0.0406 0.1770 0.117 Uiso 1 1 calc R . .
C34 C 0.7829(3) 0.07146(15) 0.2625(2) 0.0759(10) Uani 1 1 d . . .
H34A H 0.8115 0.0968 0.2207 0.091 Uiso 1 1 calc R . .
C41 C 0.9756(2) 0.10470(11) 0.49277(17) 0.0434(7) Uani 1 1 d . . .
H41A H 1.0140 0.0717 0.5181 0.052 Uiso 1 1 calc R . .
C42 C 0.9432(2) 0.14268(11) 0.55451(17) 0.0416(6) Uani 1 1 d . . .
C43 C 0.9691(2) 0.13516(11) 0.65451(17) 0.0449(7) Uani 1 1 d . . .
C44 C 0.8928(3) 0.15038(12) 0.71738(18) 0.0553(8) Uani 1 1 d . . .
H44A H 0.8216 0.1677 0.6977 0.066 Uiso 1 1 calc R . .
C45 C 0.9199(3) 0.14047(13) 0.8085(2) 0.0709(10) Uani 1 1 d . . .
H45A H 0.8662 0.1510 0.8486 0.085 Uiso 1 1 calc R . .
C46 C 1.0253(4) 0.11520(14) 0.8419(2) 0.0711(10) Uani 1 1 d . . .
C47 C 1.1031(3) 0.10107(13) 0.7788(2) 0.0701(10) Uani 1 1 d . . .
H47A H 1.1751 0.0847 0.7984 0.084 Uiso 1 1 calc R . .
C48 C 1.0753(3) 0.11081(12) 0.6887(2) 0.0568(8) Uani 1 1 d . . .
H48A H 1.1295 0.1008 0.6487 0.068 Uiso 1 1 calc R . .
C101 C 0.9669(5) 0.1154(2) 0.9940(3) 0.133(2) Uani 1 1 d . . .
H10A H 0.9107 0.1431 0.9676 0.199 Uiso 1 1 calc R . .
H10B H 1.0038 0.1312 1.0493 0.199 Uiso 1 1 calc R . .
H10C H 0.9283 0.0791 1.0062 0.199 Uiso 1 1 calc R . .
C102 C 1.1433(5) 0.0639(2) 0.9622(3) 0.1239(17) Uani 1 1 d . . .
H10D H 1.1957 0.0601 0.9160 0.186 Uiso 1 1 calc R . .
H10E H 1.1098 0.0262 0.9735 0.186 Uiso 1 1 calc R . .
H10F H 1.1854 0.0783 1.0166 0.186 Uiso 1 1 calc R . .
B3 B 0.8443(4) 0.21277(15) 0.3084(2) 0.0606(10) Uani 1 1 d . . .
H3 H 0.7569 0.1927 0.3026 0.073 Uiso 1 1 calc R . .
B4 B 0.8696(4) 0.28753(16) 0.3456(3) 0.0694(11) Uani 1 1 d . . .
H4 H 0.7979 0.3159 0.3639 0.083 Uiso 1 1 calc R . .
B5 B 1.0097(4) 0.29149(15) 0.4053(3) 0.0733(12) Uani 1 1 d . . .
H5 H 1.0291 0.3223 0.4618 0.088 Uiso 1 1 calc R . .
B6 B 1.0714(4) 0.21960(15) 0.4071(3) 0.0661(11) Uani 1 1 d . . .
H6 H 1.1297 0.2038 0.4649 0.079 Uiso 1 1 calc R . .
B7 B 0.9510(5) 0.19592(17) 0.2337(3) 0.0812(14) Uani 1 1 d . . .
H7 H 0.9324 0.1645 0.1779 0.097 Uiso 1 1 calc R . .
B8 B 0.8869(5) 0.26741(19) 0.2311(3) 0.0928(16) Uani 1 1 d . . .
H8 H 0.8270 0.2830 0.1741 0.111 Uiso 1 1 calc R . .
B9 B 0.9886(5) 0.31533(19) 0.2920(3) 0.1000(17) Uani 1 1 d . . .
H9 H 0.9946 0.3623 0.2742 0.120 Uiso 1 1 calc R . .
B10 B 1.1123(5) 0.27362(18) 0.3288(4) 0.0982(17) Uani 1 1 d . . .
H10 H 1.1999 0.2935 0.3348 0.118 Uiso 1 1 calc R . .
B11 B 1.0897(4) 0.20031(18) 0.2936(3) 0.0870(15) Uani 1 1 d . . .
H11 H 1.1624 0.1720 0.2773 0.104 Uiso 1 1 calc R . .
B12 B 1.0380(5) 0.2584(2) 0.2229(4) 0.113(2) Uani 1 1 d . . .
H12 H 1.0764 0.2680 0.1596 0.136 Uiso 1 1 calc R . .
B13 B 0.9623(3) 0.10373(13) 0.3826(2) 0.0467(8) 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
P1 C42 1.787(3) . ?
P1 C17 1.792(3) . ?
P1 C11 1.799(3) . ?
P1 C1 1.844(3) . ?
N1 C46 1.387(4) . ?
N1 C101 1.422(5) . ?
N1 C102 1.428(5) . ?
C1 C2 1.690(4) . ?
C1 B6 1.703(5) . ?
C1 B4 1.704(4) . ?
C1 B3 1.717(5) . ?
C1 B5 1.718(4) . ?
C2 B13 1.691(4) . ?
C2 B7 1.721(5) . ?
C2 B11 1.730(5) . ?
C2 B3 1.749(5) . ?
C2 B6 1.752(5) . ?
C11 C16 1.391(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.372(4) . ?
C13 C14 1.376(5) . ?
C14 C15 1.369(5) . ?
C15 C16 1.386(4) . ?
C17 C22 1.381(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.377(4) . ?
C19 C20 1.376(5) . ?
C20 C21 1.345(5) . ?
C21 C22 1.388(4) . ?
C23 C24 1.388(4) . ?
C23 C28 1.393(4) . ?
C23 B13 1.640(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.354(5) . ?
C26 C27 1.365(5) . ?
C27 C28 1.393(4) . ?
C29 C30 1.384(4) . ?
C29 C34 1.399(4) . ?
C29 B13 1.643(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.359(5) . ?
C32 C33 1.375(6) . ?
C33 C34 1.396(5) . ?
C41 C42 1.338(3) . ?
C41 B13 1.632(4) . ?
C42 C43 1.500(4) . ?
C43 C44 1.387(4) . ?
C43 C48 1.393(4) . ?
C44 C45 1.381(4) . ?
C45 C46 1.390(5) . ?
C46 C47 1.394(5) . ?
C47 C48 1.367(4) . ?
B3 B7 1.775(6) . ?
B3 B8 1.790(5) . ?
B3 B4 1.798(5) . ?
B4 B9 1.766(6) . ?
B4 B5 1.768(6) . ?
B4 B8 1.795(6) . ?
B5 B10 1.763(6) . ?
B5 B9 1.765(6) . ?
B5 B6 1.777(5) . ?
B6 B11 1.777(6) . ?
B6 B10 1.783(6) . ?
B7 B12 1.750(7) . ?
B7 B11 1.756(7) . ?
B7 B8 1.779(6) . ?
B8 B12 1.767(8) . ?
B8 B9 1.781(8) . ?
B9 B10 1.753(7) . ?
B9 B12 1.777(7) . ?
B10 B11 1.754(6) . ?
B10 B12 1.755(8) . ?
B11 B12 1.753(7) . ?

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
C42 P1 C17 111.37(12) . . ?
C42 P1 C11 109.98(12) . . ?
C17 P1 C11 110.51(13) . . ?
C42 P1 C1 107.24(12) . . ?
C17 P1 C1 106.20(12) . . ?
C11 P1 C1 111.45(13) . . ?
C46 N1 C101 119.2(4) . . ?
C46 N1 C102 120.0(3) . . ?
C101 N1 C102 116.7(3) . . ?
C2 C1 B6 62.19(19) . . ?
C2 C1 B4 113.1(2) . . ?
B6 C1 B4 114.4(2) . . ?
C2 C1 B3 61.76(17) . . ?
B6 C1 B3 114.7(2) . . ?
B4 C1 B3 63.4(2) . . ?
C2 C1 B5 112.7(2) . . ?
B6 C1 B5 62.6(2) . . ?
B4 C1 B5 62.2(2) . . ?
B3 C1 B5 114.7(3) . . ?
C2 C1 P1 115.68(17) . . ?
B6 C1 P1 115.2(2) . . ?
B4 C1 P1 121.8(2) . . ?
B3 C1 P1 117.3(2) . . ?
B5 C1 P1 120.7(2) . . ?
C1 C2 B13 118.6(2) . . ?
C1 C2 B7 107.4(2) . . ?
B13 C2 B7 126.0(2) . . ?
C1 C2 B11 106.9(2) . . ?
B13 C2 B11 123.3(2) . . ?
B7 C2 B11 61.2(2) . . ?
C1 C2 B3 59.87(17) . . ?
B13 C2 B3 120.1(2) . . ?
B7 C2 B3 61.5(2) . . ?
B11 C2 B3 111.0(3) . . ?
C1 C2 B6 59.28(18) . . ?
B13 C2 B6 115.9(2) . . ?
B7 C2 B6 111.0(3) . . ?
B11 C2 B6 61.3(2) . . ?
B3 C2 B6 110.7(2) . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 P1 117.4(2) . . ?
C12 C11 P1 123.7(2) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 C14 119.5(3) . . ?
C15 C14 C13 120.9(3) . . ?
C14 C15 C16 120.3(3) . . ?
C15 C16 C11 119.7(3) . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 P1 122.3(2) . . ?
C18 C17 P1 118.8(2) . . ?
C19 C18 C17 120.1(3) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C21 C22 121.0(3) . . ?
C17 C22 C21 119.8(3) . . ?
C24 C23 C28 114.5(3) . . ?
C24 C23 B13 123.4(3) . . ?
C28 C23 B13 122.1(3) . . ?
C25 C24 C23 123.1(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C27 119.4(3) . . ?
C26 C27 C28 119.9(4) . . ?
C27 C28 C23 122.7(3) . . ?
C30 C29 C34 114.4(3) . . ?
C30 C29 B13 120.2(3) . . ?
C34 C29 B13 125.1(3) . . ?
C29 C30 C31 123.3(3) . . ?
C32 C31 C30 120.6(4) . . ?
C31 C32 C33 119.1(4) . . ?
C32 C33 C34 119.5(4) . . ?
C33 C34 C29 123.1(4) . . ?
C42 C41 B13 133.9(2) . . ?
C41 C42 C43 124.5(2) . . ?
C41 C42 P1 116.9(2) . . ?
C43 C42 P1 118.63(18) . . ?
C44 C43 C48 116.3(3) . . ?
C44 C43 C42 124.2(3) . . ?
C48 C43 C42 119.5(2) . . ?
C45 C44 C43 121.6(3) . . ?
C44 C45 C46 121.8(3) . . ?
N1 C46 C45 122.1(3) . . ?
N1 C46 C47 121.3(3) . . ?
C45 C46 C47 116.6(3) . . ?
C48 C47 C46 121.2(3) . . ?
C47 C48 C43 122.5(3) . . ?
C1 B3 C2 58.37(17) . . ?
C1 B3 B7 103.9(3) . . ?
C2 B3 B7 58.5(2) . . ?
C1 B3 B8 104.3(3) . . ?
C2 B3 B8 106.0(3) . . ?
B7 B3 B8 59.9(2) . . ?
C1 B3 B4 57.96(18) . . ?
C2 B3 B4 105.9(3) . . ?
B7 B3 B4 107.1(3) . . ?
B8 B3 B4 60.0(2) . . ?
C1 B4 B9 105.0(3) . . ?
C1 B4 B5 59.3(2) . . ?
B9 B4 B5 59.9(3) . . ?
C1 B4 B8 104.7(3) . . ?
B9 B4 B8 60.0(3) . . ?
B5 B4 B8 108.2(3) . . ?
C1 B4 B3 58.63(18) . . ?
B9 B4 B3 107.9(3) . . ?
B5 B4 B3 108.4(3) . . ?
B8 B4 B3 59.8(2) . . ?
C1 B5 B10 104.2(3) . . ?
C1 B5 B9 104.4(3) . . ?
B10 B5 B9 59.6(3) . . ?
C1 B5 B4 58.5(2) . . ?
B10 B5 B4 107.4(3) . . ?
B9 B5 B4 60.0(3) . . ?
C1 B5 B6 58.30(18) . . ?
B10 B5 B6 60.5(2) . . ?
B9 B5 B6 108.3(3) . . ?
B4 B5 B6 107.8(3) . . ?
C1 B6 C2 58.53(18) . . ?
C1 B6 B11 104.3(3) . . ?
C2 B6 B11 58.7(2) . . ?
C1 B6 B5 59.1(2) . . ?
C2 B6 B5 107.0(3) . . ?
B11 B6 B5 107.1(3) . . ?
C1 B6 B10 103.9(3) . . ?
C2 B6 B10 105.1(3) . . ?
B11 B6 B10 59.0(2) . . ?
B5 B6 B10 59.4(2) . . ?
C2 B7 B12 107.3(4) . . ?
C2 B7 B11 59.7(2) . . ?
B12 B7 B11 60.0(3) . . ?
C2 B7 B3 60.00(19) . . ?
B12 B7 B3 108.6(3) . . ?
B11 B7 B3 108.6(3) . . ?
C2 B7 B8 107.7(3) . . ?
B12 B7 B8 60.1(3) . . ?
B11 B7 B8 108.3(3) . . ?
B3 B7 B8 60.5(2) . . ?
B12 B8 B7 59.1(3) . . ?
B12 B8 B9 60.1(3) . . ?
B7 B8 B9 107.0(4) . . ?
B12 B8 B3 107.2(3) . . ?
B7 B8 B3 59.6(2) . . ?
B9 B8 B3 107.5(3) . . ?
B12 B8 B4 107.1(4) . . ?
B7 B8 B4 107.1(3) . . ?
B9 B8 B4 59.2(2) . . ?
B3 B8 B4 60.2(2) . . ?
B10 B9 B5 60.2(3) . . ?
B10 B9 B4 108.0(3) . . ?
B5 B9 B4 60.1(2) . . ?
B10 B9 B12 59.6(3) . . ?
B5 B9 B12 107.9(3) . . ?
B4 B9 B12 107.9(3) . . ?
B10 B9 B8 107.8(3) . . ?
B5 B9 B8 108.9(3) . . ?
B4 B9 B8 60.8(3) . . ?
B12 B9 B8 59.5(3) . . ?
B9 B10 B11 108.9(4) . . ?
B9 B10 B12 60.9(3) . . ?
B11 B10 B12 60.0(3) . . ?
B9 B10 B5 60.3(3) . . ?
B11 B10 B5 108.7(3) . . ?
B12 B10 B5 109.0(4) . . ?
B9 B10 B6 108.5(3) . . ?
B11 B10 B6 60.3(2) . . ?
B12 B10 B6 108.4(3) . . ?
B5 B10 B6 60.1(2) . . ?
C2 B11 B12 106.7(3) . . ?
C2 B11 B10 107.4(3) . . ?
B12 B11 B10 60.1(3) . . ?
C2 B11 B7 59.1(2) . . ?
B12 B11 B7 59.8(3) . . ?
B10 B11 B7 107.9(3) . . ?
C2 B11 B6 59.94(19) . . ?
B12 B11 B6 108.8(3) . . ?
B10 B11 B6 60.7(2) . . ?
B7 B11 B6 108.3(3) . . ?
B7 B12 B11 60.2(2) . . ?
B7 B12 B10 108.1(3) . . ?
B11 B12 B10 60.0(3) . . ?
B7 B12 B8 60.8(3) . . ?
B11 B12 B8 109.0(3) . . ?
B10 B12 B8 108.3(3) . . ?
B7 B12 B9 108.5(3) . . ?
B11 B12 B9 107.9(3) . . ?
B10 B12 B9 59.5(3) . . ?
B8 B12 B9 60.3(3) . . ?
C41 B13 C23 108.7(2) . . ?
C41 B13 C29 107.7(2) . . ?
C23 B13 C29 109.6(2) . . ?
C41 B13 C2 108.7(2) . . ?
C23 B13 C2 106.9(2) . . ?
C29 B13 C2 115.1(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.053
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.500 0.500 227.9 37.6
2 0.500 1.000 1.000 227.9 37.6
_platon_squeeze_details          
;
;
_vrf_PLAT990_3-Me                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: A.L.Spek (2015) Acta Cryst. C71, 9-18. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Ph
_database_code_depnum_ccdc_archive 'CCDC 2026883'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H65 B11 N O2 P'
_chemical_formula_weight         909.95

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.061(2)
_cell_length_b                   13.363(3)
_cell_length_c                   17.006(3)
_cell_angle_alpha                91.902(3)
_cell_angle_beta                 112.387(3)
_cell_angle_gamma                107.918(3)
_cell_volume                     2572.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    997
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.6994
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33275
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.25
_reflns_number_total             9054
_reflns_number_gt                5887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.8424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9054
_refine_ls_number_parameters     622
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62467(7) 0.89824(6) 0.29001(5) 0.0173(2) Uani 1 1 d . . .
N1 N 0.0421(2) 0.6486(2) 0.10573(16) 0.0270(6) Uani 1 1 d . . .
C1 C 0.7432(3) 1.0274(2) 0.34035(18) 0.0178(6) Uani 1 1 d . . .
C2 C 0.7632(3) 1.1192(2) 0.27534(18) 0.0183(6) Uani 1 1 d . . .
C11 C 0.6803(3) 0.7980(2) 0.26749(19) 0.0201(7) Uani 1 1 d . . .
C12 C 0.7622(3) 0.7650(3) 0.3311(2) 0.0266(7) Uani 1 1 d . . .
H12A H 0.7962 0.7996 0.3895 0.032 Uiso 1 1 calc R . .
C13 C 0.7941(3) 0.6813(3) 0.3088(2) 0.0318(8) Uani 1 1 d . . .
H13A H 0.8503 0.6591 0.3520 0.038 Uiso 1 1 calc R . .
C14 C 0.7442(3) 0.6307(3) 0.2241(2) 0.0347(8) Uani 1 1 d . . .
H14A H 0.7647 0.5727 0.2093 0.042 Uiso 1 1 calc R . .
C15 C 0.6652(3) 0.6638(3) 0.1615(2) 0.0351(9) Uani 1 1 d . . .
H15A H 0.6325 0.6293 0.1032 0.042 Uiso 1 1 calc R . .
C16 C 0.6321(3) 0.7468(2) 0.1817(2) 0.0247(7) Uani 1 1 d . . .
H16A H 0.5771 0.7690 0.1376 0.030 Uiso 1 1 calc R . .
C17 C 0.5569(3) 0.8621(2) 0.36413(19) 0.0211(7) Uani 1 1 d . . .
C18 C 0.5878(3) 0.7962(3) 0.4236(2) 0.0316(8) Uani 1 1 d . . .
H18A H 0.6448 0.7654 0.4247 0.038 Uiso 1 1 calc R . .
C19 C 0.5353(4) 0.7754(3) 0.4811(2) 0.0411(10) Uani 1 1 d . . .
H19A H 0.5568 0.7307 0.5220 0.049 Uiso 1 1 calc R . .
C20 C 0.4522(4) 0.8195(3) 0.4792(2) 0.0417(10) Uani 1 1 d . . .
H20A H 0.4169 0.8052 0.5192 0.050 Uiso 1 1 calc R . .
C21 C 0.4198(3) 0.8836(3) 0.4202(2) 0.0334(8) Uani 1 1 d . . .
H21A H 0.3615 0.9128 0.4189 0.040 Uiso 1 1 calc R . .
C22 C 0.4717(3) 0.9060(3) 0.3628(2) 0.0254(7) Uani 1 1 d . . .
H22A H 0.4498 0.9511 0.3224 0.030 Uiso 1 1 calc R . .
C23 C 0.6437(3) 1.1887(2) 0.13113(18) 0.0208(7) Uani 1 1 d . . .
C24 C 0.6713(3) 1.2342(2) 0.06588(19) 0.0246(7) Uani 1 1 d . . .
H24A H 0.7136 1.2059 0.0421 0.030 Uiso 1 1 calc R . .
C25 C 0.6386(3) 1.3201(3) 0.0344(2) 0.0324(8) Uani 1 1 d . . .
H25A H 0.6587 1.3488 -0.0103 0.039 Uiso 1 1 calc R . .
C26 C 0.5779(3) 1.3630(3) 0.0676(2) 0.0364(9) Uani 1 1 d . . .
H26A H 0.5572 1.4223 0.0471 0.044 Uiso 1 1 calc R . .
C27 C 0.5473(3) 1.3190(3) 0.1312(2) 0.0362(9) Uani 1 1 d . . .
H27A H 0.5054 1.3483 0.1549 0.043 Uiso 1 1 calc R . .
C28 C 0.5773(3) 1.2327(3) 0.1604(2) 0.0293(8) Uani 1 1 d . . .
H28A H 0.5519 1.2016 0.2022 0.035 Uiso 1 1 calc R . .
C29 C 0.7396(3) 1.0405(2) 0.11381(18) 0.0201(7) Uani 1 1 d . . .
C30 C 0.6836(3) 0.9413(3) 0.0589(2) 0.0269(7) Uani 1 1 d . . .
H30A H 0.6070 0.8986 0.0528 0.032 Uiso 1 1 calc R . .
C31 C 0.7356(3) 0.9031(3) 0.0129(2) 0.0370(9) Uani 1 1 d . . .
H31A H 0.6942 0.8354 -0.0237 0.044 Uiso 1 1 calc R . .
C32 C 0.8462(3) 0.9616(3) 0.0197(2) 0.0362(9) Uani 1 1 d . . .
H32A H 0.8828 0.9342 -0.0102 0.043 Uiso 1 1 calc R . .
C33 C 0.9032(3) 1.0617(3) 0.0711(2) 0.0329(8) Uani 1 1 d . . .
H33A H 0.9789 1.1043 0.0755 0.039 Uiso 1 1 calc R . .
C34 C 0.8504(3) 1.0996(3) 0.1161(2) 0.0279(8) Uani 1 1 d . . .
H34A H 0.8909 1.1689 0.1501 0.033 Uiso 1 1 calc R . .
C41 C 0.5531(3) 0.9929(2) 0.15023(18) 0.0201(7) Uani 1 1 d . . .
H41A H 0.4905 0.9942 0.0986 0.024 Uiso 1 1 calc R . .
C42 C 0.5177(3) 0.9146(2) 0.19211(18) 0.0178(6) Uani 1 1 d . . .
C43 C 0.3940(3) 0.8400(2) 0.16372(18) 0.0192(7) Uani 1 1 d . . .
C44 C 0.3016(3) 0.8779(2) 0.12542(18) 0.0221(7) Uani 1 1 d . . .
H44A H 0.3185 0.9487 0.1135 0.026 Uiso 1 1 calc R . .
C45 C 0.1858(3) 0.8147(3) 0.10431(19) 0.0235(7) Uani 1 1 d . . .
H45A H 0.1241 0.8423 0.0784 0.028 Uiso 1 1 calc R . .
C46 C 0.1598(3) 0.7115(3) 0.12085(19) 0.0237(7) Uani 1 1 d . . .
C47 C 0.2507(3) 0.6710(3) 0.1560(2) 0.0261(7) Uani 1 1 d . . .
H47A H 0.2332 0.5990 0.1648 0.031 Uiso 1 1 calc R . .
C48 C 0.3658(3) 0.7348(3) 0.17787(19) 0.0248(7) Uani 1 1 d . . .
H48A H 0.4272 0.7066 0.2031 0.030 Uiso 1 1 calc R . .
C101 C -0.0517(3) 0.6433(2) 0.02627(19) 0.0242(7) Uani 1 1 d . . .
C102 C -0.0342(3) 0.6437(3) -0.0490(2) 0.0339(8) Uani 1 1 d . . .
H10A H 0.0404 0.6470 -0.0473 0.041 Uiso 1 1 calc R . .
C103 C -0.1244(3) 0.6394(3) -0.1268(2) 0.0427(10) Uani 1 1 d . . .
H10B H -0.1109 0.6409 -0.1778 0.051 Uiso 1 1 calc R . .
C104 C -0.2335(4) 0.6330(3) -0.1312(3) 0.0471(10) Uani 1 1 d . . .
H10C H -0.2958 0.6288 -0.1850 0.057 Uiso 1 1 calc R . .
C105 C -0.2508(3) 0.6328(3) -0.0561(3) 0.0500(11) Uani 1 1 d . . .
H10D H -0.3259 0.6287 -0.0585 0.060 Uiso 1 1 calc R . .
C106 C -0.1608(3) 0.6385(3) 0.0227(2) 0.0371(9) Uani 1 1 d . . .
H10E H -0.1739 0.6391 0.0739 0.045 Uiso 1 1 calc R . .
C107 C 0.0218(3) 0.5995(2) 0.17374(19) 0.0224(7) Uani 1 1 d . . .
C108 C -0.0682(3) 0.5036(3) 0.1570(2) 0.0277(8) Uani 1 1 d . . .
H10F H -0.1175 0.4694 0.0990 0.033 Uiso 1 1 calc R . .
C109 C -0.0876(3) 0.4564(3) 0.2237(2) 0.0307(8) Uani 1 1 d . . .
H10G H -0.1503 0.3905 0.2112 0.037 Uiso 1 1 calc R . .
C110 C -0.0167(3) 0.5045(3) 0.3078(2) 0.0359(9) Uani 1 1 d . . .
H11A H -0.0301 0.4723 0.3536 0.043 Uiso 1 1 calc R . .
C111 C 0.0742(3) 0.5998(3) 0.3252(2) 0.0383(9) Uani 1 1 d . . .
H11B H 0.1239 0.6329 0.3834 0.046 Uiso 1 1 calc R . .
C112 C 0.0940(3) 0.6479(3) 0.2593(2) 0.0322(8) Uani 1 1 d . . .
H11C H 0.1568 0.7138 0.2723 0.039 Uiso 1 1 calc R . .
C201 C 0.3819(5) 0.5737(4) 0.6213(4) 0.0774(15) Uani 1 1 d . . .
H20B H 0.3110 0.5268 0.6261 0.116 Uiso 1 1 calc R . .
H20C H 0.3597 0.5958 0.5646 0.116 Uiso 1 1 calc R . .
H20D H 0.4199 0.6369 0.6666 0.116 Uiso 1 1 calc R . .
C202 C 0.4656(5) 0.5151(4) 0.6314(3) 0.0661(13) Uani 1 1 d . . .
H20E H 0.4878 0.4920 0.6884 0.079 Uiso 1 1 calc R . .
H20F H 0.4274 0.4508 0.5861 0.079 Uiso 1 1 calc R . .
C203 C 0.6494(5) 0.5326(4) 0.6256(3) 0.0638(13) Uani 1 1 d . . .
H20G H 0.6114 0.4728 0.5765 0.077 Uiso 1 1 calc R . .
H20H H 0.6749 0.5036 0.6798 0.077 Uiso 1 1 calc R . .
C204 C 0.7539(4) 0.6129(5) 0.6194(3) 0.0776(15) Uani 1 1 d . . .
H20I H 0.8108 0.5787 0.6202 0.116 Uiso 1 1 calc R . .
H20J H 0.7914 0.6716 0.6684 0.116 Uiso 1 1 calc R . .
H20K H 0.7281 0.6409 0.5654 0.116 Uiso 1 1 calc R . .
C205 C 0.6638(5) 0.8576(4) 0.7430(4) 0.0769(15) Uani 1 1 d . . .
H20L H 0.6675 0.7925 0.7671 0.115 Uiso 1 1 calc R . .
H20M H 0.5987 0.8387 0.6855 0.115 Uiso 1 1 calc R . .
H20N H 0.6506 0.9045 0.7808 0.115 Uiso 1 1 calc R . .
C206 C 0.7784(6) 0.9145(5) 0.7363(5) 0.112(2) Uani 1 1 d D . .
H20O H 0.8440 0.9322 0.7943 0.135 Uiso 1 1 calc R . .
H20P H 0.7922 0.8663 0.6990 0.135 Uiso 1 1 calc R . .
C207 C 0.8815(5) 1.0608(5) 0.6899(3) 0.0796(16) Uani 1 1 d . . .
H20Q H 0.8644 1.1131 0.6516 0.096 Uiso 1 1 calc R . .
H20R H 0.8991 1.0082 0.6595 0.096 Uiso 1 1 calc R . .
C208 C 0.9878(4) 1.1174(4) 0.7688(3) 0.0572(12) Uani 1 1 d . . .
H20S H 1.0538 1.1520 0.7534 0.086 Uiso 1 1 calc R . .
H20T H 1.0076 1.0663 0.8067 0.086 Uiso 1 1 calc R . .
H20U H 0.9727 1.1715 0.7988 0.086 Uiso 1 1 calc R . .
B3 B 0.6974(3) 1.1327(3) 0.3454(2) 0.0200(8) Uani 1 1 d . . .
H3 H 0.6026 1.1262 0.3212 0.024 Uiso 1 1 calc R . .
B4 B 0.7680(3) 1.0837(3) 0.4418(2) 0.0233(8) Uani 1 1 d . . .
H4 H 0.7204 1.0459 0.4817 0.028 Uiso 1 1 calc R . .
B5 B 0.8716(3) 1.0359(3) 0.4247(2) 0.0243(8) Uani 1 1 d . . .
H5 H 0.8919 0.9662 0.4531 0.029 Uiso 1 1 calc R . .
B6 B 0.8670(3) 1.0573(3) 0.3198(2) 0.0198(7) Uani 1 1 d . . .
H6 H 0.8837 1.0019 0.2792 0.024 Uiso 1 1 calc R . .
B7 B 0.8060(3) 1.2421(3) 0.3365(2) 0.0225(8) Uani 1 1 d . . .
H7 H 0.7839 1.3106 0.3070 0.027 Uiso 1 1 calc R . .
B8 B 0.8094(3) 1.2216(3) 0.4401(2) 0.0246(8) Uani 1 1 d . . .
H8 H 0.7892 1.2759 0.4791 0.030 Uiso 1 1 calc R . .
B9 B 0.9181(3) 1.1622(3) 0.4887(2) 0.0270(9) Uani 1 1 d . . .
H9 H 0.9709 1.1775 0.5602 0.032 Uiso 1 1 calc R . .
B10 B 0.9804(3) 1.1456(3) 0.4143(2) 0.0256(8) Uani 1 1 d . . .
H10 H 1.0742 1.1493 0.4364 0.031 Uiso 1 1 calc R . .
B11 B 0.9107(3) 1.1969(3) 0.3210(2) 0.0229(8) Uani 1 1 d . . .
H11 H 0.9587 1.2355 0.2815 0.028 Uiso 1 1 calc R . .
B12 B 0.9430(3) 1.2617(3) 0.4252(2) 0.0252(8) Uani 1 1 d . . .
H12 H 1.0121 1.3425 0.4549 0.030 Uiso 1 1 calc R . .
B13 B 0.6769(3) 1.0850(3) 0.1670(2) 0.0189(7) Uani 1 1 d . . .
O1 O 0.5682(3) 0.5837(2) 0.62427(18) 0.0563(8) Uani 1 1 d . . .
O2 O 0.7779(3) 1.0063(3) 0.7028(2) 0.0736(10) Uani 1 1 d 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
P1 C42 1.792(3) . ?
P1 C17 1.798(3) . ?
P1 C11 1.801(3) . ?
P1 C1 1.832(3) . ?
N1 C101 1.418(4) . ?
N1 C107 1.419(4) . ?
N1 C46 1.423(4) . ?
C1 B3 1.702(4) . ?
C1 C2 1.706(4) . ?
C1 B5 1.710(4) . ?
C1 B6 1.713(4) . ?
C1 B4 1.728(4) . ?
C2 B13 1.708(4) . ?
C2 B11 1.722(5) . ?
C2 B7 1.723(5) . ?
C2 B6 1.745(4) . ?
C2 B3 1.747(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.385(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.401(4) . ?
C18 C19 1.384(5) . ?
C19 C20 1.377(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.379(4) . ?
C23 C24 1.394(4) . ?
C23 C28 1.404(4) . ?
C23 B13 1.645(4) . ?
C24 C25 1.398(4) . ?
C25 C26 1.370(5) . ?
C26 C27 1.380(5) . ?
C27 C28 1.378(5) . ?
C29 C30 1.402(4) . ?
C29 C34 1.404(4) . ?
C29 B13 1.635(5) . ?
C30 C31 1.387(5) . ?
C31 C32 1.372(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.381(4) . ?
C41 C42 1.348(4) . ?
C41 B13 1.616(4) . ?
C42 C43 1.490(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.394(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.381(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.374(4) . ?
C101 C102 1.384(4) . ?
C101 C106 1.384(5) . ?
C102 C103 1.381(5) . ?
C103 C104 1.372(6) . ?
C104 C105 1.379(6) . ?
C105 C106 1.387(5) . ?
C107 C108 1.378(5) . ?
C107 C112 1.394(4) . ?
C108 C109 1.384(4) . ?
C109 C110 1.370(5) . ?
C110 C111 1.377(5) . ?
C111 C112 1.378(5) . ?
C201 C202 1.494(7) . ?
C202 O1 1.423(5) . ?
C203 O1 1.421(5) . ?
C203 C204 1.497(7) . ?
C205 C206 1.506(8) . ?
C206 O2 1.370(5) . ?
C207 O2 1.428(6) . ?
C207 C208 1.471(7) . ?
B3 B7 1.754(5) . ?
B3 B8 1.776(5) . ?
B3 B4 1.804(5) . ?
B4 B9 1.751(5) . ?
B4 B8 1.758(5) . ?
B4 B5 1.773(5) . ?
B5 B10 1.768(5) . ?
B5 B9 1.773(5) . ?
B5 B6 1.797(5) . ?
B6 B11 1.772(5) . ?
B6 B10 1.776(5) . ?
B7 B11 1.754(5) . ?
B7 B8 1.779(5) . ?
B7 B12 1.782(5) . ?
B8 B12 1.780(5) . ?
B8 B9 1.781(5) . ?
B9 B12 1.771(5) . ?
B9 B10 1.787(5) . ?
B10 B11 1.782(5) . ?
B10 B12 1.787(5) . ?
B11 B12 1.781(5) . ?

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
C42 P1 C17 108.85(14) . . ?
C42 P1 C11 110.10(14) . . ?
C17 P1 C11 111.05(14) . . ?
C42 P1 C1 108.60(13) . . ?
C17 P1 C1 106.55(14) . . ?
C11 P1 C1 111.58(14) . . ?
C101 N1 C107 122.1(3) . . ?
C101 N1 C46 119.4(2) . . ?
C107 N1 C46 118.4(2) . . ?
B3 C1 C2 61.70(18) . . ?
B3 C1 B5 114.8(2) . . ?
C2 C1 B5 113.0(2) . . ?
B3 C1 B6 113.8(2) . . ?
C2 C1 B6 61.37(17) . . ?
B5 C1 B6 63.34(19) . . ?
B3 C1 B4 63.47(19) . . ?
C2 C1 B4 113.2(2) . . ?
B5 C1 B4 62.1(2) . . ?
B6 C1 B4 114.5(2) . . ?
B3 C1 P1 115.1(2) . . ?
C2 C1 P1 117.60(18) . . ?
B5 C1 P1 120.7(2) . . ?
B6 C1 P1 119.2(2) . . ?
B4 C1 P1 118.4(2) . . ?
C1 C2 B13 118.9(2) . . ?
C1 C2 B11 106.8(2) . . ?
B13 C2 B11 124.9(2) . . ?
C1 C2 B7 106.2(2) . . ?
B13 C2 B7 125.1(2) . . ?
B11 C2 B7 61.2(2) . . ?
C1 C2 B6 59.53(17) . . ?
B13 C2 B6 118.1(2) . . ?
B11 C2 B6 61.47(19) . . ?
B7 C2 B6 110.8(2) . . ?
C1 C2 B3 59.04(17) . . ?
B13 C2 B3 118.6(2) . . ?
B11 C2 B3 110.3(2) . . ?
B7 C2 B3 60.71(19) . . ?
B6 C2 B3 110.0(2) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 123.6(2) . . ?
C16 C11 P1 117.1(2) . . ?
C11 C12 C13 119.9(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 120.9(3) . . ?
C15 C16 C11 119.7(3) . . ?
C18 C17 C22 119.3(3) . . ?
C18 C17 P1 123.0(2) . . ?
C22 C17 P1 117.6(2) . . ?
C19 C18 C17 119.8(3) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 C22 120.1(3) . . ?
C21 C22 C17 120.0(3) . . ?
C24 C23 C28 115.2(3) . . ?
C24 C23 B13 123.2(3) . . ?
C28 C23 B13 121.5(3) . . ?
C23 C24 C25 122.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 119.2(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C23 122.9(3) . . ?
C30 C29 C34 114.7(3) . . ?
C30 C29 B13 122.0(3) . . ?
C34 C29 B13 123.2(3) . . ?
C31 C30 C29 122.5(3) . . ?
C32 C31 C30 120.9(3) . . ?
C31 C32 C33 118.5(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C29 123.1(3) . . ?
C42 C41 B13 135.1(3) . . ?
C41 C42 C43 124.7(3) . . ?
C41 C42 P1 118.8(2) . . ?
C43 C42 P1 116.5(2) . . ?
C44 C43 C48 117.8(3) . . ?
C44 C43 C42 119.0(3) . . ?
C48 C43 C42 123.1(3) . . ?
C45 C44 C43 121.4(3) . . ?
C46 C45 C44 120.0(3) . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 N1 120.5(3) . . ?
C47 C46 N1 120.2(3) . . ?
C48 C47 C46 120.3(3) . . ?
C47 C48 C43 121.1(3) . . ?
C102 C101 C106 119.2(3) . . ?
C102 C101 N1 119.8(3) . . ?
C106 C101 N1 121.0(3) . . ?
C103 C102 C101 120.4(3) . . ?
C104 C103 C102 120.9(4) . . ?
C103 C104 C105 118.7(3) . . ?
C104 C105 C106 121.3(4) . . ?
C101 C106 C105 119.6(3) . . ?
C108 C107 C112 118.7(3) . . ?
C108 C107 N1 121.2(3) . . ?
C112 C107 N1 120.1(3) . . ?
C107 C108 C109 120.8(3) . . ?
C110 C109 C108 120.3(3) . . ?
C109 C110 C111 119.4(3) . . ?
C110 C111 C112 121.0(3) . . ?
C111 C112 C107 119.9(3) . . ?
O1 C202 C201 109.1(4) . . ?
O1 C203 C204 108.6(4) . . ?
O2 C206 C205 111.9(4) . . ?
O2 C207 C208 115.6(4) . . ?
C1 B3 C2 59.26(17) . . ?
C1 B3 B7 105.0(2) . . ?
C2 B3 B7 58.96(19) . . ?
C1 B3 B8 104.6(2) . . ?
C2 B3 B8 107.2(2) . . ?
B7 B3 B8 60.5(2) . . ?
C1 B3 B4 58.98(18) . . ?
C2 B3 B4 107.6(2) . . ?
B7 B3 B4 107.3(2) . . ?
B8 B3 B4 58.82(19) . . ?
C1 B4 B9 104.8(2) . . ?
C1 B4 B8 104.3(2) . . ?
B9 B4 B8 61.0(2) . . ?
C1 B4 B5 58.45(18) . . ?
B9 B4 B5 60.4(2) . . ?
B8 B4 B5 108.8(3) . . ?
C1 B4 B3 57.55(18) . . ?
B9 B4 B3 108.1(2) . . ?
B8 B4 B3 59.78(19) . . ?
B5 B4 B3 106.9(2) . . ?
C1 B5 B10 104.5(2) . . ?
C1 B5 B4 59.47(19) . . ?
B10 B5 B4 108.0(3) . . ?
C1 B5 B9 104.7(2) . . ?
B10 B5 B9 60.6(2) . . ?
B4 B5 B9 59.2(2) . . ?
C1 B5 B6 58.43(18) . . ?
B10 B5 B6 59.7(2) . . ?
B4 B5 B6 108.3(2) . . ?
B9 B5 B6 108.1(3) . . ?
C1 B6 C2 59.10(17) . . ?
C1 B6 B11 104.3(2) . . ?
C2 B6 B11 58.64(18) . . ?
C1 B6 B10 104.0(2) . . ?
C2 B6 B10 106.7(2) . . ?
B11 B6 B10 60.3(2) . . ?
C1 B6 B5 58.23(18) . . ?
C2 B6 B5 107.1(2) . . ?
B11 B6 B5 107.3(2) . . ?
B10 B6 B5 59.33(19) . . ?
C2 B7 B11 59.38(19) . . ?
C2 B7 B3 60.33(19) . . ?
B11 B7 B3 108.5(2) . . ?
C2 B7 B8 108.1(2) . . ?
B11 B7 B8 108.6(2) . . ?
B3 B7 B8 60.35(19) . . ?
C2 B7 B12 107.6(2) . . ?
B11 B7 B12 60.5(2) . . ?
B3 B7 B12 108.4(2) . . ?
B8 B7 B12 60.0(2) . . ?
B4 B8 B3 61.4(2) . . ?
B4 B8 B7 108.3(2) . . ?
B3 B8 B7 59.13(19) . . ?
B4 B8 B12 107.6(3) . . ?
B3 B8 B12 107.5(3) . . ?
B7 B8 B12 60.1(2) . . ?
B4 B8 B9 59.3(2) . . ?
B3 B8 B9 108.0(3) . . ?
B7 B8 B9 107.5(3) . . ?
B12 B8 B9 59.6(2) . . ?
B4 B9 B12 108.3(2) . . ?
B4 B9 B5 60.4(2) . . ?
B12 B9 B5 108.1(3) . . ?
B4 B9 B8 59.7(2) . . ?
B12 B9 B8 60.2(2) . . ?
B5 B9 B8 107.8(2) . . ?
B4 B9 B10 108.1(3) . . ?
B12 B9 B10 60.3(2) . . ?
B5 B9 B10 59.6(2) . . ?
B8 B9 B10 108.0(2) . . ?
B5 B10 B6 60.9(2) . . ?
B5 B10 B11 108.2(2) . . ?
B6 B10 B11 59.76(19) . . ?
B5 B10 B9 59.8(2) . . ?
B6 B10 B9 108.5(3) . . ?
B11 B10 B9 107.4(3) . . ?
B5 B10 B12 107.6(3) . . ?
B6 B10 B12 107.9(2) . . ?
B11 B10 B12 59.9(2) . . ?
B9 B10 B12 59.4(2) . . ?
C2 B11 B7 59.42(19) . . ?
C2 B11 B6 59.89(19) . . ?
B7 B11 B6 108.1(3) . . ?
C2 B11 B12 107.7(2) . . ?
B7 B11 B12 60.5(2) . . ?
B6 B11 B12 108.4(2) . . ?
C2 B11 B10 107.4(2) . . ?
B7 B11 B10 108.5(3) . . ?
B6 B11 B10 60.0(2) . . ?
B12 B11 B10 60.2(2) . . ?
B9 B12 B8 60.2(2) . . ?
B9 B12 B11 108.1(3) . . ?
B8 B12 B11 107.4(3) . . ?
B9 B12 B7 107.8(3) . . ?
B8 B12 B7 59.9(2) . . ?
B11 B12 B7 59.0(2) . . ?
B9 B12 B10 60.3(2) . . ?
B8 B12 B10 108.0(3) . . ?
B11 B12 B10 59.9(2) . . ?
B7 B12 B10 107.0(3) . . ?
C41 B13 C29 108.3(2) . . ?
C41 B13 C23 106.2(2) . . ?
C29 B13 C23 111.5(2) . . ?
C41 B13 C2 109.5(2) . . ?
C29 B13 C2 112.3(2) . . ?
C23 B13 C2 108.8(2) . . ?
C203 O1 C202 113.6(3) . . ?
C206 O2 C207 114.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_4-Me3
_database_code_depnum_ccdc_archive 'CCDC 2026886'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H63 B11 N3 P'
_chemical_formula_weight         927.97

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'

_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                   15.0697(18)
_cell_length_b                   14.0752(18)
_cell_length_c                   29.446(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.860(3)
_cell_angle_gamma                90
_cell_volume                     6171.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    543
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47003
_diffrn_reflns_av_unetI/netI     0.2689
_diffrn_reflns_av_R_equivalents  0.2556
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.368
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_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             11155
_reflns_number_gt                3603
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0823P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0084(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11155
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2351
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2483
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.003
_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
P1 P 0.37799(10) 0.21664(10) 0.12731(5) 0.0577(5) Uani 1 1 d . . . . .
B3 B 0.2942(4) 0.0712(4) 0.06100(18) 0.0513(17) Uani 1 1 d . . . . .
H3 H 0.248047 0.127248 0.045821 0.062 Uiso 1 1 calc R U . . .
B4 B 0.4087(4) 0.0662(5) 0.0520(2) 0.0582(18) Uani 1 1 d . . . . .
H4 H 0.437211 0.118778 0.030599 0.070 Uiso 1 1 calc R U . . .
B5 B 0.4726(4) 0.0182(5) 0.1016(2) 0.0584(18) Uani 1 1 d . . . . .
H5 H 0.543015 0.039064 0.112266 0.070 Uiso 1 1 calc R U . . .
B6 B 0.3981(4) -0.0036(4) 0.1424(2) 0.0497(16) Uani 1 1 d . . . . .
H6 H 0.419205 0.004108 0.179634 0.060 Uiso 1 1 calc R U . . .
B7 B 0.2578(4) -0.0454(4) 0.06755(18) 0.0502(16) Uani 1 1 d . . . . .
H7 H 0.187680 -0.066596 0.056145 0.060 Uiso 1 1 calc R U . . .
B8 B 0.3315(5) -0.0199(5) 0.0286(2) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.309476 -0.023789 -0.008792 0.078 Uiso 1 1 calc R U . . .
B9 B 0.4409(5) -0.0543(5) 0.0539(2) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.490460 -0.081985 0.033481 0.080 Uiso 1 1 calc R U . . .
B10 B 0.4351(5) -0.0972(5) 0.1095(2) 0.0638(19) Uani 1 1 d . . . . .
H10 H 0.481002 -0.152436 0.125766 0.077 Uiso 1 1 calc R U . . .
B11 B 0.3221(4) -0.0927(4) 0.1183(2) 0.0509(16) Uani 1 1 d . . . . .
H11 H 0.294108 -0.144700 0.140092 0.061 Uiso 1 1 calc R U . . .
B12 B 0.3481(5) -0.1226(5) 0.0630(2) 0.0652(19) Uani 1 1 d . . . . .
H12 H 0.336928 -0.194336 0.048498 0.078 Uiso 1 1 calc R U . . .
B13 B 0.2249(4) 0.0620(4) 0.14908(19) 0.0405(15) Uani 1 1 d . . . . .
C1 C 0.3814(3) 0.0910(3) 0.10592(16) 0.0477(13) Uani 1 1 d . . . . .
C2 C 0.2915(3) 0.0244(3) 0.11508(14) 0.0400(12) Uani 1 1 d . . . . .
C11 C 0.4546(5) 0.2242(4) 0.18196(19) 0.0641(16) Uani 1 1 d . . . . .
C12 C 0.4260(5) 0.2888(5) 0.2125(2) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.370896 0.319194 0.204965 0.110 Uiso 1 1 calc R U . . .
C13 C 0.4802(8) 0.3079(7) 0.2546(3) 0.124(3) Uani 1 1 d . . . . .
H13A H 0.461663 0.352139 0.274689 0.149 Uiso 1 1 calc R U . . .
C14 C 0.5593(8) 0.2624(8) 0.2662(3) 0.129(4) Uani 1 1 d . . . . .
H14A H 0.594158 0.274764 0.294433 0.155 Uiso 1 1 calc R U . . .
C15 C 0.5893(6) 0.1974(7) 0.2366(3) 0.122(3) Uani 1 1 d . . . . .
H15A H 0.644189 0.166825 0.244597 0.147 Uiso 1 1 calc R U . . .
C16 C 0.5364(5) 0.1788(5) 0.1950(2) 0.085(2) Uani 1 1 d . . . . .
H16A H 0.555993 0.134791 0.175201 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4402(4) 0.2760(4) 0.08769(18) 0.0607(15) Uani 1 1 d . . . . .
C18 C 0.5321(5) 0.2744(5) 0.0887(2) 0.088(2) Uani 1 1 d . . . . .
H18A H 0.567319 0.243316 0.112948 0.105 Uiso 1 1 calc R U . . .
C19 C 0.5736(5) 0.3165(6) 0.0557(3) 0.109(3) Uani 1 1 d . . . . .
H19A H 0.635662 0.313517 0.057448 0.130 Uiso 1 1 calc R U . . .
C20 C 0.5229(8) 0.3627(6) 0.0204(3) 0.112(3) Uani 1 1 d . . . . .
H20A H 0.550465 0.390591 -0.002432 0.135 Uiso 1 1 calc R U . . .
C21 C 0.4331(7) 0.3687(5) 0.0180(3) 0.108(3) Uani 1 1 d . . . . .
H21A H 0.399075 0.401163 -0.006099 0.130 Uiso 1 1 calc R U . . .
C22 C 0.3910(5) 0.3254(4) 0.0523(2) 0.086(2) Uani 1 1 d . . . . .
H22A H 0.329063 0.330503 0.050939 0.103 Uiso 1 1 calc R U . . .
C23 C 0.0681(3) 0.0871(3) 0.09887(16) 0.0434(13) Uani 1 1 d . . . . .
C24 C 0.0925(4) 0.1731(4) 0.08191(18) 0.0569(15) Uani 1 1 d . . . . .
H24A H 0.141022 0.206296 0.097760 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0464(5) 0.2106(5) 0.0420(2) 0.0787(19) Uani 1 1 d . . . . .
H25A H 0.064022 0.268671 0.031276 0.094 Uiso 1 1 calc R U . . .
C26 C -0.0245(6) 0.1637(7) 0.0180(2) 0.101(2) Uani 1 1 d . . . . .
H26A H -0.055481 0.189719 -0.008885 0.121 Uiso 1 1 calc R U . . .
C27 C -0.0504(5) 0.0774(6) 0.0338(2) 0.090(2) Uani 1 1 d . . . . .
H27A H -0.098830 0.044772 0.017581 0.108 Uiso 1 1 calc R U . . .
C28 C -0.0042(4) 0.0395(4) 0.07387(18) 0.0610(15) Uani 1 1 d . . . . .
H28A H -0.021725 -0.018935 0.084277 0.073 Uiso 1 1 calc R U . . .
C29 C 0.1545(4) -0.0722(3) 0.26444(18) 0.0486(14) Uani 1 1 d . . . . .
C30 C 0.2422(4) -0.0901(4) 0.2614(2) 0.0611(15) Uani 1 1 d . . . . .
H30A H 0.258378 -0.104177 0.232936 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3079(5) -0.0878(4) 0.2999(3) 0.086(2) Uani 1 1 d . . . . .
H31A H 0.367125 -0.101376 0.297035 0.103 Uiso 1 1 calc R U . . .
C32 C 0.2865(7) -0.0657(5) 0.3421(3) 0.107(3) Uani 1 1 d . . . . .
H32A H 0.330784 -0.062705 0.367753 0.128 Uiso 1 1 calc R U . . .
C33 C 0.1978(7) -0.0481(5) 0.3458(2) 0.105(3) Uani 1 1 d . . . . .
H33A H 0.182307 -0.032436 0.374262 0.127 Uiso 1 1 calc R U . . .
C34 C 0.1309(4) -0.0534(4) 0.3072(2) 0.0683(17) Uani 1 1 d . . . . .
H34A H 0.070983 -0.044470 0.310248 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0795(3) -0.0735(3) 0.22350(16) 0.0419(13) Uani 1 1 d . . . . .
H41A H 0.032279 -0.113731 0.232682 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1028(3) -0.1174(3) 0.17991(16) 0.0378(12) Uani 1 1 d . . . . .
C43 C 0.1092(3) -0.2208(3) 0.17644(17) 0.0422(12) Uani 1 1 d . . . . .
C44 C 0.1022(4) -0.2687(4) 0.1348(2) 0.0679(17) Uani 1 1 d . . . . .
H44A H 0.090704 -0.233842 0.107731 0.082 Uiso 1 1 calc R U . . .
C45 C 0.1115(4) -0.3660(4) 0.1321(2) 0.082(2) Uani 1 1 d . . . . .
H45A H 0.106012 -0.394318 0.103315 0.098 Uiso 1 1 calc R U . . .
C46 C 0.1286(4) -0.4228(4) 0.1708(2) 0.0709(18) Uani 1 1 d . . . . .
C47 C 0.1334(4) -0.3769(4) 0.2123(2) 0.0621(16) Uani 1 1 d . . . . .
H47A H 0.143502 -0.412376 0.239242 0.075 Uiso 1 1 calc R U . . .
C48 C 0.1236(3) -0.2793(4) 0.21510(18) 0.0532(14) Uani 1 1 d . . . . .
H48A H 0.126854 -0.251635 0.243985 0.064 Uiso 1 1 calc R U . . .
C51 C 0.1132(3) -0.0601(3) 0.14491(16) 0.0424(13) Uani 1 1 d . . . . .
H51A H 0.117482 -0.090865 0.117393 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1190(3) 0.0461(3) 0.14313(15) 0.0384(12) Uani 1 1 d . . . . .
C53 C 0.0930(3) 0.0942(3) 0.18886(15) 0.0372(12) Uani 1 1 d . . . . .
C54 C 0.0373(4) 0.1842(3) 0.17774(15) 0.0460(13) Uani 1 1 d . . . . .
H54A H 0.066694 0.242085 0.176709 0.055 Uiso 1 1 calc R U . . .
C55 C -0.0519(4) 0.1822(4) 0.16948(16) 0.0540(14) Uani 1 1 d . . . . .
H55A H -0.083099 0.239081 0.164091 0.065 Uiso 1 1 calc R U . . .
C56 C -0.1022(4) 0.0938(4) 0.16860(18) 0.0561(15) Uani 1 1 d . . . . .
C57 C -0.0580(3) 0.0164(4) 0.18741(16) 0.0490(14) Uani 1 1 d . . . . .
H57A H -0.085670 -0.042794 0.184249 0.059 Uiso 1 1 calc R U . . .
C58 C 0.0366(3) 0.0253(3) 0.21366(16) 0.0414(12) Uani 1 1 d . . . . .
H58A H 0.031379 0.053866 0.243478 0.050 Uiso 1 1 calc R U . . .
C61 C 0.2539(3) 0.1057(3) 0.19524(16) 0.0462(13) Uani 1 1 d . . . . .
H61A H 0.313233 0.119348 0.207336 0.055 Uiso 1 1 calc R U . . .
C62 C 0.1827(3) 0.1231(3) 0.21732(16) 0.0359(12) Uani 1 1 d . . . . .
C63 C 0.1911(3) 0.1650(3) 0.26333(16) 0.0397(12) Uani 1 1 d . . . . .
C64 C 0.2750(4) 0.1730(4) 0.29028(17) 0.0535(14) Uani 1 1 d . . . . .
H64A H 0.325158 0.151696 0.278372 0.064 Uiso 1 1 calc R U . . .
C65 C 0.2870(4) 0.2109(4) 0.33360(18) 0.0606(15) Uani 1 1 d . . . . .
H65A H 0.344907 0.215869 0.349814 0.073 Uiso 1 1 calc R U . . .
C66 C 0.2142(4) 0.2424(4) 0.35422(19) 0.0537(14) Uani 1 1 d . . . . .
C67 C 0.1302(4) 0.2369(4) 0.32710(18) 0.0561(15) Uani 1 1 d . . . . .
H67A H 0.080085 0.258641 0.338838 0.067 Uiso 1 1 calc R U . . .
C68 C 0.1195(3) 0.1999(3) 0.28321(17) 0.0466(13) Uani 1 1 d . . . . .
H68A H 0.062149 0.198091 0.266194 0.056 Uiso 1 1 calc R U . . .
C101 C 0.1709(5) -0.5732(4) 0.2081(3) 0.110(3) Uani 1 1 d . . . . .
H10A H 0.176516 -0.638775 0.200113 0.165 Uiso 1 1 calc R U . . .
H10B H 0.228068 -0.549744 0.222717 0.165 Uiso 1 1 calc R U . . .
H10C H 0.127900 -0.567332 0.228896 0.165 Uiso 1 1 calc R U . . .
C102 C 0.1285(7) -0.5673(5) 0.1249(3) 0.153(4) Uani 1 1 d . . . . .
H10D H 0.140679 -0.633753 0.129845 0.230 Uiso 1 1 calc R U . . .
H10E H 0.067517 -0.559048 0.110274 0.230 Uiso 1 1 calc R U . . .
H10F H 0.168473 -0.541620 0.105629 0.230 Uiso 1 1 calc R U . . .
C103 C -0.2230(5) 0.1582(6) 0.1127(3) 0.145(3) Uani 1 1 d . . . . .
H10G H -0.286773 0.152225 0.103982 0.218 Uiso 1 1 calc R U . . .
H10H H -0.208360 0.222635 0.121542 0.218 Uiso 1 1 calc R U . . .
H10I H -0.193586 0.141309 0.087106 0.218 Uiso 1 1 calc R U . . .
C104 C -0.2426(4) 0.0084(6) 0.1509(3) 0.144(4) Uani 1 1 d . . . . .
H10J H -0.304124 0.019103 0.137809 0.216 Uiso 1 1 calc R U . . .
H10K H -0.216928 -0.038444 0.133125 0.216 Uiso 1 1 calc R U . . .
H10L H -0.239675 -0.013729 0.181953 0.216 Uiso 1 1 calc R U . . .
C105 C 0.3146(5) 0.2899(6) 0.4245(2) 0.109(3) Uani 1 1 d . . . . .
H10M H 0.309141 0.315193 0.454235 0.164 Uiso 1 1 calc R U . . .
H10N H 0.344588 0.229580 0.428074 0.164 Uiso 1 1 calc R U . . .
H10O H 0.348661 0.333004 0.408745 0.164 Uiso 1 1 calc R U . . .
C106 C 0.1506(5) 0.3049(5) 0.4193(2) 0.104(2) Uani 1 1 d . . . . .
H10P H 0.170940 0.327812 0.449805 0.155 Uiso 1 1 calc R U . . .
H10Q H 0.117788 0.354106 0.401412 0.155 Uiso 1 1 calc R U . . .
H10R H 0.112232 0.250827 0.420705 0.155 Uiso 1 1 calc R U . . .
N1 N 0.1415(4) -0.5193(3) 0.1677(2) 0.0996(19) Uani 1 1 d . . . . .
N2 N -0.1932(3) 0.0958(4) 0.1508(2) 0.0905(17) Uani 1 1 d . . . . .
N3 N 0.2265(3) 0.2777(3) 0.39824(16) 0.0751(15) 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
P1 C17 1.810(6) . ?
P1 C11 1.833(6) . ?
P1 C1 1.880(5) . ?
B3 C2 1.730(7) . ?
B3 C1 1.737(7) . ?
B3 B8 1.743(9) . ?
B3 B7 1.751(8) . ?
B3 B4 1.787(9) . ?
B4 C1 1.737(7) . ?
B4 B8 1.747(9) . ?
B4 B5 1.756(9) . ?
B4 B9 1.763(9) . ?
B5 C1 1.735(7) . ?
B5 B9 1.741(9) . ?
B5 B10 1.746(9) . ?
B5 B6 1.792(8) . ?
B6 C1 1.705(7) . ?
B6 C2 1.728(7) . ?
B6 B11 1.771(8) . ?
B6 B10 1.774(8) . ?
B7 C2 1.721(7) . ?
B7 B8 1.753(9) . ?
B7 B12 1.761(9) . ?
B7 B11 1.779(8) . ?
B8 B12 1.762(9) . ?
B8 B9 1.770(9) . ?
B9 B12 1.752(9) . ?
B9 B10 1.759(9) . ?
B10 B11 1.764(9) . ?
B10 B12 1.780(10) . ?
B11 C2 1.709(7) . ?
B11 B12 1.781(8) . ?
B13 C61 1.495(7) . ?
B13 C52 1.593(7) . ?
B13 C2 1.612(7) . ?
C1 C2 1.703(6) . ?
C11 C16 1.389(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.403(10) . ?
C13 C14 1.349(11) . ?
C14 C15 1.387(12) . ?
C15 C16 1.378(9) . ?
C17 C22 1.371(7) . ?
C17 C18 1.380(7) . ?
C18 C19 1.370(8) . ?
C19 C20 1.358(10) . ?
C20 C21 1.346(10) . ?
C21 C22 1.412(9) . ?
C23 C24 1.382(6) . ?
C23 C28 1.389(7) . ?
C23 C52 1.520(6) . ?
C24 C25 1.375(7) . ?
C25 C26 1.357(9) . ?
C26 C27 1.379(9) . ?
C27 C28 1.381(7) . ?
C29 C30 1.362(7) . ?
C29 C34 1.385(7) . ?
C29 C41 1.520(6) . ?
C30 C31 1.386(7) . ?
C31 C32 1.365(9) . ?
C32 C33 1.380(10) . ?
C33 C34 1.400(9) . ?
C41 C42 1.514(6) . ?
C41 C58 1.542(6) . ?
C42 C51 1.337(6) . ?
C42 C43 1.463(6) . ?
C43 C44 1.387(6) . ?
C43 C48 1.394(6) . ?
C44 C45 1.380(7) . ?
C45 C46 1.382(8) . ?
C46 C47 1.374(7) . ?
C46 N1 1.378(7) . ?
C47 C48 1.385(6) . ?
C51 C52 1.499(6) . ?
C52 C53 1.609(6) . ?
C53 C54 1.527(6) . ?
C53 C62 1.531(6) . ?
C53 C58 1.546(6) . ?
C54 C55 1.329(6) . ?
C55 C56 1.455(7) . ?
C56 C57 1.351(7) . ?
C56 N2 1.391(6) . ?
C57 C58 1.518(6) . ?
C61 C62 1.360(6) . ?
C62 C63 1.466(6) . ?
C63 C64 1.390(6) . ?
C63 C68 1.394(6) . ?
C64 C65 1.368(6) . ?
C65 C66 1.406(7) . ?
C66 N3 1.374(6) . ?
C66 C67 1.391(7) . ?
C67 C68 1.380(6) . ?
C101 N1 1.425(8) . ?
C102 N1 1.415(8) . ?
C103 N2 1.441(9) . ?
C104 N2 1.438(8) . ?
C105 N3 1.440(7) . ?
C106 N3 1.434(7) . ?

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
C17 P1 C11 102.7(3) . . ?
C17 P1 C1 100.1(2) . . ?
C11 P1 C1 107.6(3) . . ?
C2 B3 C1 58.8(3) . . ?
C2 B3 B8 106.2(4) . . ?
C1 B3 B8 105.4(4) . . ?
C2 B3 B7 59.3(3) . . ?
C1 B3 B7 106.2(4) . . ?
B8 B3 B7 60.2(3) . . ?
C2 B3 B4 106.4(4) . . ?
C1 B3 B4 59.1(3) . . ?
B8 B3 B4 59.3(4) . . ?
B7 B3 B4 107.8(4) . . ?
C1 B4 B8 105.2(4) . . ?
C1 B4 B5 59.6(3) . . ?
B8 B4 B5 107.9(5) . . ?
C1 B4 B9 105.4(4) . . ?
B8 B4 B9 60.6(4) . . ?
B5 B4 B9 59.3(4) . . ?
C1 B4 B3 59.0(3) . . ?
B8 B4 B3 59.1(3) . . ?
B5 B4 B3 108.0(4) . . ?
B9 B4 B3 107.5(5) . . ?
C1 B5 B9 106.5(4) . . ?
C1 B5 B10 105.3(4) . . ?
B9 B5 B10 60.6(4) . . ?
C1 B5 B4 59.7(3) . . ?
B9 B5 B4 60.5(4) . . ?
B10 B5 B4 108.8(5) . . ?
C1 B5 B6 57.8(3) . . ?
B9 B5 B6 108.5(5) . . ?
B10 B5 B6 60.2(3) . . ?
B4 B5 B6 107.7(4) . . ?
C1 B6 C2 59.5(3) . . ?
C1 B6 B11 106.1(4) . . ?
C2 B6 B11 58.5(3) . . ?
C1 B6 B10 105.4(4) . . ?
C2 B6 B10 105.3(4) . . ?
B11 B6 B10 59.7(3) . . ?
C1 B6 B5 59.4(3) . . ?
C2 B6 B5 106.4(4) . . ?
B11 B6 B5 106.6(4) . . ?
B10 B6 B5 58.6(3) . . ?
C2 B7 B3 59.8(3) . . ?
C2 B7 B8 106.2(4) . . ?
B3 B7 B8 59.7(3) . . ?
C2 B7 B12 106.2(4) . . ?
B3 B7 B12 108.1(5) . . ?
B8 B7 B12 60.2(4) . . ?
C2 B7 B11 58.4(3) . . ?
B3 B7 B11 107.7(4) . . ?
B8 B7 B11 108.0(5) . . ?
B12 B7 B11 60.4(3) . . ?
B3 B8 B4 61.6(4) . . ?
B3 B8 B7 60.1(3) . . ?
B4 B8 B7 109.5(4) . . ?
B3 B8 B12 108.5(4) . . ?
B4 B8 B12 108.4(5) . . ?
B7 B8 B12 60.1(3) . . ?
B3 B8 B9 109.2(5) . . ?
B4 B8 B9 60.2(4) . . ?
B7 B8 B9 108.1(5) . . ?
B12 B8 B9 59.5(4) . . ?
B5 B9 B12 108.9(4) . . ?
B5 B9 B10 59.9(4) . . ?
B12 B9 B10 60.9(4) . . ?
B5 B9 B4 60.2(4) . . ?
B12 B9 B4 108.1(5) . . ?
B10 B9 B4 107.9(4) . . ?
B5 B9 B8 107.6(5) . . ?
B12 B9 B8 60.0(4) . . ?
B10 B9 B8 108.1(5) . . ?
B4 B9 B8 59.3(4) . . ?
B5 B10 B9 59.5(4) . . ?
B5 B10 B11 109.0(4) . . ?
B9 B10 B11 108.1(5) . . ?
B5 B10 B6 61.2(3) . . ?
B9 B10 B6 108.5(5) . . ?
B11 B10 B6 60.1(3) . . ?
B5 B10 B12 107.4(5) . . ?
B9 B10 B12 59.3(4) . . ?
B11 B10 B12 60.4(4) . . ?
B6 B10 B12 108.2(5) . . ?
C2 B11 B10 106.6(4) . . ?
C2 B11 B6 59.5(3) . . ?
B10 B11 B6 60.3(3) . . ?
C2 B11 B7 59.1(3) . . ?
B10 B11 B7 107.7(4) . . ?
B6 B11 B7 107.8(4) . . ?
C2 B11 B12 105.8(4) . . ?
B10 B11 B12 60.3(4) . . ?
B6 B11 B12 108.2(4) . . ?
B7 B11 B12 59.3(3) . . ?
B9 B12 B7 108.5(5) . . ?
B9 B12 B8 60.5(4) . . ?
B7 B12 B8 59.7(4) . . ?
B9 B12 B10 59.7(4) . . ?
B7 B12 B10 107.7(4) . . ?
B8 B12 B10 107.5(5) . . ?
B9 B12 B11 107.7(5) . . ?
B7 B12 B11 60.3(3) . . ?
B8 B12 B11 107.5(4) . . ?
B10 B12 B11 59.4(3) . . ?
C61 B13 C52 107.8(4) . . ?
C61 B13 C2 125.2(4) . . ?
C52 B13 C2 126.4(4) . . ?
C2 C1 B6 60.9(3) . . ?
C2 C1 B5 110.1(4) . . ?
B6 C1 B5 62.8(3) . . ?
C2 C1 B3 60.4(3) . . ?
B6 C1 B3 112.0(4) . . ?
B5 C1 B3 111.3(4) . . ?
C2 C1 B4 109.9(4) . . ?
B6 C1 B4 112.7(4) . . ?
B5 C1 B4 60.8(3) . . ?
B3 C1 B4 61.9(3) . . ?
C2 C1 P1 113.7(3) . . ?
B6 C1 P1 122.2(3) . . ?
B5 C1 P1 130.0(4) . . ?
B3 C1 P1 110.5(3) . . ?
B4 C1 P1 121.2(3) . . ?
B13 C2 C1 120.3(4) . . ?
B13 C2 B11 118.1(4) . . ?
C1 C2 B11 109.0(4) . . ?
B13 C2 B7 124.0(4) . . ?
C1 C2 B7 109.1(3) . . ?
B11 C2 B7 62.5(3) . . ?
B13 C2 B6 114.2(4) . . ?
C1 C2 B6 59.6(3) . . ?
B11 C2 B6 62.0(3) . . ?
B7 C2 B6 112.6(4) . . ?
B13 C2 B3 123.5(4) . . ?
C1 C2 B3 60.8(3) . . ?
B11 C2 B3 111.9(4) . . ?
B7 C2 B3 61.0(3) . . ?
B6 C2 B3 111.2(4) . . ?
C16 C11 C12 118.1(6) . . ?
C16 C11 P1 128.9(5) . . ?
C12 C11 P1 112.9(6) . . ?
C11 C12 C13 120.0(8) . . ?
C14 C13 C12 120.2(9) . . ?
C13 C14 C15 121.1(10) . . ?
C16 C15 C14 118.9(9) . . ?
C15 C16 C11 121.7(7) . . ?
C22 C17 C18 116.7(6) . . ?
C22 C17 P1 116.8(5) . . ?
C18 C17 P1 126.5(5) . . ?
C19 C18 C17 122.9(7) . . ?
C20 C19 C18 119.1(8) . . ?
C21 C20 C19 120.8(8) . . ?
C20 C21 C22 119.7(8) . . ?
C17 C22 C21 120.8(7) . . ?
C24 C23 C28 117.5(5) . . ?
C24 C23 C52 121.0(4) . . ?
C28 C23 C52 121.5(5) . . ?
C25 C24 C23 121.1(5) . . ?
C26 C25 C24 120.8(6) . . ?
C25 C26 C27 119.5(6) . . ?
C26 C27 C28 119.8(6) . . ?
C27 C28 C23 121.2(6) . . ?
C30 C29 C34 118.8(5) . . ?
C30 C29 C41 123.8(5) . . ?
C34 C29 C41 117.4(5) . . ?
C29 C30 C31 121.3(6) . . ?
C32 C31 C30 120.7(7) . . ?
C31 C32 C33 118.8(7) . . ?
C32 C33 C34 120.6(7) . . ?
C29 C34 C33 119.7(6) . . ?
C42 C41 C29 115.9(4) . . ?
C42 C41 C58 110.8(4) . . ?
C29 C41 C58 112.2(4) . . ?
C51 C42 C43 122.0(4) . . ?
C51 C42 C41 118.5(4) . . ?
C43 C42 C41 119.5(4) . . ?
C44 C43 C48 114.6(5) . . ?
C44 C43 C42 123.2(5) . . ?
C48 C43 C42 122.3(5) . . ?
C45 C44 C43 122.5(5) . . ?
C44 C45 C46 122.3(6) . . ?
C47 C46 N1 122.3(6) . . ?
C47 C46 C45 116.0(5) . . ?
N1 C46 C45 121.7(6) . . ?
C46 C47 C48 121.8(5) . . ?
C47 C48 C43 122.8(5) . . ?
C42 C51 C52 130.1(4) . . ?
C51 C52 C23 112.6(4) . . ?
C51 C52 B13 101.5(4) . . ?
C23 C52 B13 114.0(4) . . ?
C51 C52 C53 111.5(4) . . ?
C23 C52 C53 113.7(4) . . ?
B13 C52 C53 102.6(3) . . ?
C54 C53 C62 107.9(4) . . ?
C54 C53 C58 107.4(4) . . ?
C62 C53 C58 114.3(4) . . ?
C54 C53 C52 111.5(4) . . ?
C62 C53 C52 105.1(3) . . ?
C58 C53 C52 110.7(3) . . ?
C55 C54 C53 121.9(4) . . ?
C54 C55 C56 122.1(5) . . ?
C57 C56 N2 124.5(5) . . ?
C57 C56 C55 117.4(5) . . ?
N2 C56 C55 118.1(5) . . ?
C56 C57 C58 120.5(5) . . ?
C57 C58 C41 110.8(4) . . ?
C57 C58 C53 110.6(4) . . ?
C41 C58 C53 114.2(4) . . ?
C62 C61 B13 111.5(4) . . ?
C61 C62 C63 123.5(4) . . ?
C61 C62 C53 112.7(4) . . ?
C63 C62 C53 123.8(4) . . ?
C64 C63 C68 115.3(4) . . ?
C64 C63 C62 120.2(4) . . ?
C68 C63 C62 124.5(5) . . ?
C65 C64 C63 122.8(5) . . ?
C64 C65 C66 121.7(5) . . ?
N3 C66 C67 122.7(5) . . ?
N3 C66 C65 121.4(5) . . ?
C67 C66 C65 115.9(5) . . ?
C68 C67 C66 121.6(5) . . ?
C67 C68 C63 122.6(5) . . ?
C46 N1 C102 121.9(6) . . ?
C46 N1 C101 119.8(6) . . ?
C102 N1 C101 118.2(6) . . ?
C56 N2 C104 117.6(6) . . ?
C56 N2 C103 118.5(6) . . ?
C104 N2 C103 115.1(6) . . ?
C66 N3 C106 120.3(5) . . ?
C66 N3 C105 121.9(5) . . ?
C106 N3 C105 117.8(5) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.072


# start Validation Reply Form
_vrf_RINTA01_4-Me3               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: due to poor crystal quality
;
_vrf_PLAT020_4-Me3               
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.256 Report
RESPONSE: due to poor crystal quality
;
_vrf_PLAT026_4-Me3               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 32% Check
RESPONSE: due to poor crystal quality
;
# end Validation Reply Form


####################################################################### 
# 
# 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_5-Ph
_database_code_depnum_ccdc_archive 'CCDC 2026888'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.50 H27.50 B5.50 N0.50 O P0.50'
_chemical_formula_weight         431.92

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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                   12.189(6)
_cell_length_b                   21.845(11)
_cell_length_c                   22.102(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.623(9)
_cell_angle_gamma                90
_cell_volume                     5743(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3338
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER APEXII DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37519
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.327
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10372
_reflns_number_gt                4622
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.1353P)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         10372
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2261
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1831(3) 0.62474(14) 0.08944(14) 0.0501(9) Uani 1 1 d . . . . .
P1 P -0.08300(9) 0.38187(4) 0.30963(5) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.0663(2) 0.40197(11) 0.24517(11) 0.0410(7) Uani 1 1 d . . . . .
O2 O -0.0065(7) 0.5926(3) 0.3533(3) 0.161(2) Uani 1 1 d . . . . .
B3 B 0.0903(4) 0.28103(18) 0.3285(2) 0.0436(12) Uani 1 1 d . . . . .
H3 H 0.061243 0.265693 0.280244 0.052 Uiso 1 1 calc R U . . .
B4 B 0.0095(5) 0.2688(2) 0.3872(2) 0.0518(13) Uani 1 1 d . . . . .
H4 H -0.071817 0.244787 0.376777 0.062 Uiso 1 1 calc R U . . .
B5 B 0.0349(5) 0.3320(2) 0.4389(2) 0.0547(14) Uani 1 1 d . . . . .
H5 H -0.030100 0.349023 0.462264 0.066 Uiso 1 1 calc R U . . .
B6 B 0.1295(4) 0.3828(2) 0.4119(2) 0.0439(11) Uani 1 1 d . . . . .
H6 H 0.124795 0.432801 0.416747 0.053 Uiso 1 1 calc R U . . .
B7 B 0.2343(4) 0.28050(19) 0.3669(2) 0.0502(13) Uani 1 1 d . . . . .
H7 H 0.299507 0.263319 0.343774 0.060 Uiso 1 1 calc R U . . .
B8 B 0.1382(5) 0.2304(2) 0.3922(2) 0.0561(14) Uani 1 1 d . . . . .
H8 H 0.140824 0.180627 0.385201 0.067 Uiso 1 1 calc R U . . .
B9 B 0.1058(5) 0.2621(2) 0.4597(2) 0.0618(15) Uani 1 1 d . . . . .
H9 H 0.088060 0.232883 0.496963 0.074 Uiso 1 1 calc R U . . .
B10 B 0.1775(5) 0.3333(2) 0.4752(2) 0.0640(16) Uani 1 1 d . . . . .
H10 H 0.205801 0.351210 0.522532 0.077 Uiso 1 1 calc R U . . .
B11 B 0.2576(5) 0.3435(2) 0.4183(2) 0.0504(13) Uani 1 1 d . . . . .
H11 H 0.338843 0.367603 0.428723 0.060 Uiso 1 1 calc R U . . .
B12 B 0.2414(5) 0.2694(2) 0.4477(2) 0.0599(15) Uani 1 1 d . . . . .
H12 H 0.311968 0.245042 0.477567 0.072 Uiso 1 1 calc R U . . .
B13 B 0.1809(4) 0.39359(18) 0.28448(18) 0.0328(10) Uani 1 1 d . . . . .
C1 C 0.0320(3) 0.34035(16) 0.36151(16) 0.0388(9) Uani 1 1 d . . . . .
C2 C 0.1659(3) 0.34962(16) 0.34769(17) 0.0413(10) Uani 1 1 d . . . . .
C11 C -0.1723(4) 0.41935(18) 0.35351(19) 0.0487(11) Uani 1 1 d . . . . .
C12 C -0.2809(5) 0.4028(3) 0.3502(3) 0.100(2) Uani 1 1 d . . . . .
H12A H -0.308829 0.368136 0.327585 0.120 Uiso 1 1 calc R U . . .
C13 C -0.3513(5) 0.4358(3) 0.3793(3) 0.111(2) Uani 1 1 d . . . . .
H13A H -0.424953 0.423065 0.377065 0.133 Uiso 1 1 calc R U . . .
C14 C -0.3110(6) 0.4870(3) 0.4112(3) 0.0798(17) Uani 1 1 d . . . . .
H14A H -0.358105 0.510687 0.429541 0.096 Uiso 1 1 calc R U . . .
C15 C -0.2052(7) 0.5034(3) 0.4163(3) 0.112(2) Uani 1 1 d . . . . .
H15A H -0.177083 0.536778 0.440914 0.135 Uiso 1 1 calc R U . . .
C16 C -0.1349(5) 0.4715(2) 0.3853(3) 0.103(2) Uani 1 1 d . . . . .
H16A H -0.062561 0.485692 0.386408 0.124 Uiso 1 1 calc R U . . .
C17 C -0.1640(3) 0.33232(17) 0.25195(18) 0.0417(10) Uani 1 1 d . . . . .
C18 C -0.2284(4) 0.28307(19) 0.2672(2) 0.0546(11) Uani 1 1 d . . . . .
H18A H -0.228554 0.274306 0.308384 0.066 Uiso 1 1 calc R U . . .
C19 C -0.2906(4) 0.2485(2) 0.2202(3) 0.0677(14) Uani 1 1 d . . . . .
H19A H -0.331109 0.215399 0.230242 0.081 Uiso 1 1 calc R U . . .
C20 C -0.2953(4) 0.2607(2) 0.1599(2) 0.0655(13) Uani 1 1 d . . . . .
H20A H -0.339881 0.236855 0.129248 0.079 Uiso 1 1 calc R U . . .
C21 C -0.2340(5) 0.3085(2) 0.1437(2) 0.0720(15) Uani 1 1 d . . . . .
H21A H -0.237256 0.317206 0.102207 0.086 Uiso 1 1 calc R U . . .
C22 C -0.1665(4) 0.3438(2) 0.1903(2) 0.0579(12) Uani 1 1 d . . . . .
H22A H -0.123053 0.375337 0.179552 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2531(4) 0.35273(16) 0.24458(17) 0.0419(10) Uani 1 1 d . . . . .
C24 C 0.3678(4) 0.34919(19) 0.2612(2) 0.0569(12) Uani 1 1 d . . . . .
H24A H 0.404485 0.369302 0.296995 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4323(5) 0.3171(2) 0.2273(3) 0.0724(15) Uani 1 1 d . . . . .
H25A H 0.510286 0.316469 0.239709 0.087 Uiso 1 1 calc R U . . .
C26 C 0.3784(7) 0.2865(3) 0.1751(3) 0.094(2) Uani 1 1 d . . . . .
H26A H 0.419892 0.264354 0.151922 0.113 Uiso 1 1 calc R U . . .
C27 C 0.2662(7) 0.2884(3) 0.1574(3) 0.0907(19) Uani 1 1 d . . . . .
H27A H 0.230529 0.267159 0.122128 0.109 Uiso 1 1 calc R U . . .
C28 C 0.2004(4) 0.3224(2) 0.1916(2) 0.0626(13) Uani 1 1 d . . . . .
H28A H 0.122618 0.324052 0.178264 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3694(3) 0.53693(17) 0.37102(18) 0.0425(10) Uani 1 1 d . . . . .
C30 C 0.4200(4) 0.57214(19) 0.3307(2) 0.0573(12) Uani 1 1 d . . . . .
H30A H 0.407370 0.561969 0.288847 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4877(4) 0.6214(2) 0.3529(3) 0.0725(15) Uani 1 1 d . . . . .
H31A H 0.518883 0.644422 0.325500 0.087 Uiso 1 1 calc R U . . .
C32 C 0.5099(5) 0.6370(2) 0.4140(3) 0.0735(15) Uani 1 1 d . . . . .
H32A H 0.556715 0.670026 0.427995 0.088 Uiso 1 1 calc R U . . .
C33 C 0.4645(5) 0.6047(2) 0.4542(3) 0.0791(16) Uani 1 1 d . . . . .
H33A H 0.478839 0.615769 0.495874 0.095 Uiso 1 1 calc R U . . .
C34 C 0.3952(4) 0.5544(2) 0.4331(2) 0.0622(13) Uani 1 1 d . . . . .
H34A H 0.365607 0.531895 0.461470 0.075 Uiso 1 1 calc R U . . .
C41 C 0.3014(3) 0.48086(16) 0.35331(17) 0.0419(10) Uani 1 1 d . . . . .
H41A H 0.301382 0.454551 0.386387 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2407(3) 0.46065(16) 0.29977(16) 0.0371(9) Uani 1 1 d . . . . .
C43 C 0.2227(3) 0.50174(16) 0.24278(17) 0.0397(10) Uani 1 1 d . . . . .
C44 C 0.1609(4) 0.55617(18) 0.24114(18) 0.0499(11) Uani 1 1 d . . . . .
H44A H 0.129171 0.566166 0.274499 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1462(4) 0.59546(18) 0.19029(19) 0.0538(12) Uani 1 1 d . . . . .
H45A H 0.102915 0.630635 0.189389 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1952(4) 0.58248(17) 0.14178(17) 0.0444(10) Uani 1 1 d . . . . .
C47 C 0.2537(4) 0.52887(18) 0.14157(18) 0.0544(12) Uani 1 1 d . . . . .
H47A H 0.284390 0.519053 0.107797 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2672(4) 0.48901(17) 0.19211(17) 0.0451(10) Uani 1 1 d . . . . .
H48A H 0.307336 0.452901 0.191463 0.054 Uiso 1 1 calc R U . . .
C70 C -0.0083(3) 0.43597(17) 0.27088(18) 0.0427(10) Uani 1 1 d . . . . .
H70A H -0.060586 0.457859 0.238773 0.051 Uiso 1 1 calc R U . . .
H70B H 0.032054 0.465468 0.300337 0.051 Uiso 1 1 calc R U . . .
C101 C 0.1251(4) 0.60077(16) 0.02995(17) 0.0409(10) Uani 1 1 d . . . . .
C102 C 0.0112(5) 0.5983(2) 0.0147(2) 0.0628(13) Uani 1 1 d . . . . .
H10A H -0.029897 0.612392 0.042786 0.075 Uiso 1 1 calc R U . . .
C103 C -0.0452(5) 0.5750(3) -0.0422(3) 0.0767(15) Uani 1 1 d . . . . .
H10B H -0.123344 0.574043 -0.052445 0.092 Uiso 1 1 calc R U . . .
C104 C 0.0149(6) 0.5540(2) -0.0824(2) 0.0772(16) Uani 1 1 d . . . . .
H10C H -0.022430 0.537959 -0.120294 0.093 Uiso 1 1 calc R U . . .
C105 C 0.1269(6) 0.5557(2) -0.0685(2) 0.0728(15) Uani 1 1 d . . . . .
H10D H 0.166771 0.541071 -0.096821 0.087 Uiso 1 1 calc R U . . .
C106 C 0.1848(4) 0.5794(2) -0.0119(2) 0.0623(13) Uani 1 1 d . . . . .
H10E H 0.262941 0.580709 -0.002475 0.075 Uiso 1 1 calc R U . . .
C107 C 0.2655(4) 0.67063(18) 0.09228(18) 0.0461(10) Uani 1 1 d . . . . .
C108 C 0.2510(4) 0.7157(2) 0.0456(2) 0.0630(13) Uani 1 1 d . . . . .
H10F H 0.188045 0.715098 0.013139 0.076 Uiso 1 1 calc R U . . .
C109 C 0.3319(5) 0.7610(2) 0.0488(3) 0.0780(16) Uani 1 1 d . . . . .
H10G H 0.322362 0.790705 0.017935 0.094 Uiso 1 1 calc R U . . .
C110 C 0.4238(5) 0.7629(2) 0.0953(3) 0.0763(15) Uani 1 1 d . . . . .
H11A H 0.477081 0.793515 0.096058 0.092 Uiso 1 1 calc R U . . .
C111 C 0.4391(4) 0.7201(2) 0.1416(2) 0.0682(14) Uani 1 1 d . . . . .
H11B H 0.502423 0.721749 0.173900 0.082 Uiso 1 1 calc R U . . .
C112 C 0.3594(4) 0.67417(18) 0.14014(19) 0.0518(11) Uani 1 1 d . . . . .
H11C H 0.369577 0.645395 0.171893 0.062 Uiso 1 1 calc R U . . .
C201 C 0.0811(10) 0.5935(3) 0.4092(4) 0.149(4) Uani 1 1 d . . . . .
H20B H 0.139823 0.564194 0.406877 0.179 Uiso 1 1 calc R U . . .
H20C H 0.051064 0.584640 0.445417 0.179 Uiso 1 1 calc R U . . .
C202 C 0.1230(9) 0.6560(5) 0.4107(4) 0.147(3) Uani 1 1 d . . . . .
H20D H 0.149937 0.669664 0.453167 0.176 Uiso 1 1 calc R U . . .
H20E H 0.183958 0.659011 0.389087 0.176 Uiso 1 1 calc R U . . .
C203 C 0.0297(12) 0.6916(5) 0.3806(7) 0.203(5) Uani 1 1 d . . . . .
H20F H -0.005903 0.710392 0.411142 0.244 Uiso 1 1 calc R U . . .
H20G H 0.054650 0.723863 0.356627 0.244 Uiso 1 1 calc R U . . .
C204 C -0.0468(11) 0.6541(6) 0.3417(6) 0.208(5) Uani 1 1 d . . . . .
H20H H -0.051338 0.665008 0.298682 0.250 Uiso 1 1 calc R U . . .
H20I H -0.120915 0.658221 0.350593 0.250 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C107 1.411(5) . ?
N1 C101 1.448(5) . ?
N1 C46 1.462(5) . ?
P1 C17 1.795(4) . ?
P1 C11 1.805(4) . ?
P1 C70 1.817(4) . ?
P1 C1 1.844(4) . ?
O1 C70 1.388(4) . ?
O1 B13 1.486(5) . ?
O2 C204 1.434(11) . ?
O2 C201 1.446(10) . ?
B3 C1 1.716(6) . ?
B3 C2 1.762(6) . ?
B3 B7 1.775(7) . ?
B3 B8 1.786(6) . ?
B3 B4 1.812(7) . ?
B4 C1 1.706(6) . ?
B4 B8 1.760(8) . ?
B4 B9 1.773(8) . ?
B4 B5 1.778(7) . ?
B5 C1 1.713(6) . ?
B5 B10 1.748(9) . ?
B5 B9 1.767(7) . ?
B5 B6 1.793(7) . ?
B6 C1 1.713(6) . ?
B6 C2 1.736(6) . ?
B6 B11 1.761(7) . ?
B6 B10 1.764(7) . ?
B7 C2 1.732(6) . ?
B7 B11 1.768(7) . ?
B7 B8 1.781(7) . ?
B7 B12 1.786(7) . ?
B8 B9 1.765(8) . ?
B8 B12 1.772(8) . ?
B9 B12 1.738(8) . ?
B9 B10 1.780(8) . ?
B10 B11 1.768(8) . ?
B10 B12 1.768(8) . ?
B11 C2 1.714(6) . ?
B11 B12 1.772(7) . ?
B13 C42 1.638(5) . ?
B13 C23 1.640(5) . ?
B13 C2 1.737(5) . ?
C1 C2 1.737(6) . ?
C11 C12 1.359(7) . ?
C11 C16 1.363(6) . ?
C12 C13 1.382(7) . ?
C13 C14 1.356(8) . ?
C14 C15 1.318(8) . ?
C15 C16 1.395(8) . ?
C17 C22 1.380(5) . ?
C17 C18 1.415(6) . ?
C18 C19 1.372(6) . ?
C19 C20 1.347(6) . ?
C20 C21 1.375(7) . ?
C21 C22 1.401(6) . ?
C23 C24 1.368(6) . ?
C23 C28 1.376(6) . ?
C24 C25 1.388(6) . ?
C25 C26 1.371(8) . ?
C26 C27 1.338(8) . ?
C27 C28 1.425(7) . ?
C29 C34 1.392(5) . ?
C29 C30 1.417(6) . ?
C29 C41 1.483(5) . ?
C30 C31 1.379(6) . ?
C31 C32 1.362(7) . ?
C32 C33 1.345(7) . ?
C33 C34 1.403(7) . ?
C41 C42 1.327(5) . ?
C42 C43 1.523(5) . ?
C43 C48 1.375(5) . ?
C43 C44 1.404(5) . ?
C44 C45 1.394(5) . ?
C45 C46 1.366(5) . ?
C46 C47 1.372(6) . ?
C47 C48 1.398(5) . ?
C101 C102 1.357(6) . ?
C101 C106 1.377(6) . ?
C102 C103 1.391(7) . ?
C103 C104 1.349(7) . ?
C104 C105 1.333(7) . ?
C105 C106 1.394(7) . ?
C107 C112 1.380(6) . ?
C107 C108 1.408(6) . ?
C108 C109 1.387(7) . ?
C109 C110 1.346(7) . ?
C110 C111 1.368(7) . ?
C111 C112 1.393(6) . ?
C201 C202 1.456(11) . ?
C202 C203 1.418(12) . ?
C203 C204 1.388(13) . ?

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
C107 N1 C101 119.9(3) . . ?
C107 N1 C46 117.7(3) . . ?
C101 N1 C46 115.8(3) . . ?
C17 P1 C11 110.6(2) . . ?
C17 P1 C70 108.19(19) . . ?
C11 P1 C70 112.43(18) . . ?
C17 P1 C1 111.75(17) . . ?
C11 P1 C1 110.78(18) . . ?
C70 P1 C1 102.82(18) . . ?
C70 O1 B13 116.3(3) . . ?
C204 O2 C201 107.5(7) . . ?
C1 B3 C2 59.9(2) . . ?
C1 B3 B7 105.1(3) . . ?
C2 B3 B7 58.6(2) . . ?
C1 B3 B8 103.1(3) . . ?
C2 B3 B8 105.8(3) . . ?
B7 B3 B8 60.0(3) . . ?
C1 B3 B4 57.8(2) . . ?
C2 B3 B4 106.9(3) . . ?
B7 B3 B4 107.0(3) . . ?
B8 B3 B4 58.6(3) . . ?
C1 B4 B8 104.6(3) . . ?
C1 B4 B9 104.7(3) . . ?
B8 B4 B9 59.9(3) . . ?
C1 B4 B5 58.9(2) . . ?
B8 B4 B5 107.5(4) . . ?
B9 B4 B5 59.7(3) . . ?
C1 B4 B3 58.3(2) . . ?
B8 B4 B3 60.0(3) . . ?
B9 B4 B3 107.6(4) . . ?
B5 B4 B3 107.5(3) . . ?
C1 B5 B10 104.9(4) . . ?
C1 B5 B9 104.7(3) . . ?
B10 B5 B9 60.9(3) . . ?
C1 B5 B4 58.5(2) . . ?
B10 B5 B4 108.8(4) . . ?
B9 B5 B4 60.0(3) . . ?
C1 B5 B6 58.4(2) . . ?
B10 B5 B6 59.8(3) . . ?
B9 B5 B6 108.0(4) . . ?
B4 B5 B6 107.5(3) . . ?
C1 B6 C2 60.5(2) . . ?
C1 B6 B11 105.4(3) . . ?
C2 B6 B11 58.7(3) . . ?
C1 B6 B10 104.2(3) . . ?
C2 B6 B10 107.0(3) . . ?
B11 B6 B10 60.2(3) . . ?
C1 B6 B5 58.5(3) . . ?
C2 B6 B5 108.2(3) . . ?
B11 B6 B5 107.2(3) . . ?
B10 B6 B5 58.8(3) . . ?
C2 B7 B11 58.6(2) . . ?
C2 B7 B3 60.3(2) . . ?
B11 B7 B3 107.8(3) . . ?
C2 B7 B8 107.4(4) . . ?
B11 B7 B8 107.5(4) . . ?
B3 B7 B8 60.3(3) . . ?
C2 B7 B12 106.2(3) . . ?
B11 B7 B12 59.8(3) . . ?
B3 B7 B12 107.8(4) . . ?
B8 B7 B12 59.6(3) . . ?
B4 B8 B9 60.4(3) . . ?
B4 B8 B12 107.7(4) . . ?
B9 B8 B12 58.9(3) . . ?
B4 B8 B7 109.0(3) . . ?
B9 B8 B7 108.0(4) . . ?
B12 B8 B7 60.4(3) . . ?
B4 B8 B3 61.4(3) . . ?
B9 B8 B3 109.2(3) . . ?
B12 B8 B3 108.0(3) . . ?
B7 B8 B3 59.7(3) . . ?
B12 B9 B8 60.8(3) . . ?
B12 B9 B5 107.9(4) . . ?
B8 B9 B5 107.9(3) . . ?
B12 B9 B4 108.6(4) . . ?
B8 B9 B4 59.7(3) . . ?
B5 B9 B4 60.3(3) . . ?
B12 B9 B10 60.3(3) . . ?
B8 B9 B10 108.3(4) . . ?
B5 B9 B10 59.0(3) . . ?
B4 B9 B10 107.6(3) . . ?
B5 B10 B6 61.4(3) . . ?
B5 B10 B11 108.9(4) . . ?
B6 B10 B11 59.8(3) . . ?
B5 B10 B12 107.4(4) . . ?
B6 B10 B12 107.8(4) . . ?
B11 B10 B12 60.2(3) . . ?
B5 B10 B9 60.1(3) . . ?
B6 B10 B9 108.6(4) . . ?
B11 B10 B9 107.4(4) . . ?
B12 B10 B9 58.7(3) . . ?
C2 B11 B6 59.9(3) . . ?
C2 B11 B7 59.6(2) . . ?
B6 B11 B7 108.3(4) . . ?
C2 B11 B10 107.8(4) . . ?
B6 B11 B10 60.0(3) . . ?
B7 B11 B10 108.8(4) . . ?
C2 B11 B12 107.6(3) . . ?
B6 B11 B12 107.8(4) . . ?
B7 B11 B12 60.6(3) . . ?
B10 B11 B12 59.9(3) . . ?
B9 B12 B10 61.0(3) . . ?
B9 B12 B8 60.4(3) . . ?
B10 B12 B8 108.5(4) . . ?
B9 B12 B11 109.0(4) . . ?
B10 B12 B11 59.9(3) . . ?
B8 B12 B11 107.7(3) . . ?
B9 B12 B7 109.0(4) . . ?
B10 B12 B7 107.9(3) . . ?
B8 B12 B7 60.1(3) . . ?
B11 B12 B7 59.6(3) . . ?
O1 B13 C42 109.2(3) . . ?
O1 B13 C23 107.4(3) . . ?
C42 B13 C23 109.3(3) . . ?
O1 B13 C2 106.8(3) . . ?
C42 B13 C2 116.6(3) . . ?
C23 B13 C2 107.1(3) . . ?
B4 C1 B6 114.8(3) . . ?
B4 C1 B5 62.7(3) . . ?
B6 C1 B5 63.1(3) . . ?
B4 C1 B3 63.9(3) . . ?
B6 C1 B3 113.1(3) . . ?
B5 C1 B3 115.1(3) . . ?
B4 C1 C2 113.0(3) . . ?
B6 C1 C2 60.4(2) . . ?
B5 C1 C2 111.9(3) . . ?
B3 C1 C2 61.3(2) . . ?
B4 C1 P1 120.1(3) . . ?
B6 C1 P1 117.6(3) . . ?
B5 C1 P1 121.3(3) . . ?
B3 C1 P1 115.9(3) . . ?
C2 C1 P1 116.7(2) . . ?
B11 C2 B7 61.7(3) . . ?
B11 C2 B6 61.4(3) . . ?
B7 C2 B6 111.1(3) . . ?
B11 C2 C1 106.4(3) . . ?
B7 C2 C1 106.0(3) . . ?
B6 C2 C1 59.1(2) . . ?
B11 C2 B13 127.8(3) . . ?
B7 C2 B13 123.3(3) . . ?
B6 C2 B13 121.1(3) . . ?
C1 C2 B13 118.2(3) . . ?
B11 C2 B3 110.9(3) . . ?
B7 C2 B3 61.1(3) . . ?
B6 C2 B3 109.8(3) . . ?
C1 C2 B3 58.7(2) . . ?
B13 C2 B3 114.7(3) . . ?
C12 C11 C16 117.5(4) . . ?
C12 C11 P1 123.1(4) . . ?
C16 C11 P1 118.9(4) . . ?
C11 C12 C13 122.2(5) . . ?
C14 C13 C12 118.7(6) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 C16 121.1(6) . . ?
C11 C16 C15 119.9(6) . . ?
C22 C17 C18 118.7(4) . . ?
C22 C17 P1 118.8(3) . . ?
C18 C17 P1 122.5(3) . . ?
C19 C18 C17 118.7(4) . . ?
C20 C19 C18 122.5(5) . . ?
C19 C20 C21 119.9(4) . . ?
C20 C21 C22 119.6(5) . . ?
C17 C22 C21 120.5(4) . . ?
C24 C23 C28 117.4(4) . . ?
C24 C23 B13 121.6(4) . . ?
C28 C23 B13 120.9(4) . . ?
C23 C24 C25 123.4(5) . . ?
C26 C25 C24 118.5(5) . . ?
C27 C26 C25 120.1(5) . . ?
C26 C27 C28 121.3(6) . . ?
C23 C28 C27 119.3(5) . . ?
C34 C29 C30 115.8(4) . . ?
C34 C29 C41 118.7(4) . . ?
C30 C29 C41 125.2(4) . . ?
C31 C30 C29 120.5(4) . . ?
C32 C31 C30 121.5(5) . . ?
C33 C32 C31 120.2(5) . . ?
C32 C33 C34 119.7(5) . . ?
C29 C34 C33 122.2(5) . . ?
C42 C41 C29 132.9(3) . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 B13 128.2(3) . . ?
C43 C42 B13 112.3(3) . . ?
C48 C43 C44 117.1(3) . . ?
C48 C43 C42 122.9(3) . . ?
C44 C43 C42 120.0(3) . . ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 120.3(4) . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 N1 120.3(4) . . ?
C47 C46 N1 120.0(4) . . ?
C46 C47 C48 120.0(4) . . ?
C43 C48 C47 121.8(4) . . ?
O1 C70 P1 106.6(2) . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 N1 120.6(4) . . ?
C106 C101 N1 120.5(4) . . ?
C101 C102 C103 121.0(5) . . ?
C104 C103 C102 119.2(5) . . ?
C105 C104 C103 120.9(5) . . ?
C104 C105 C106 120.7(5) . . ?
C101 C106 C105 119.3(5) . . ?
C112 C107 C108 118.2(4) . . ?
C112 C107 N1 122.5(4) . . ?
C108 C107 N1 119.3(4) . . ?
C109 C108 C107 119.2(5) . . ?
C110 C109 C108 121.6(5) . . ?
C109 C110 C111 120.4(5) . . ?
C110 C111 C112 119.6(5) . . ?
C107 C112 C111 121.0(4) . . ?
O2 C201 C202 102.9(7) . . ?
C203 C202 C201 105.1(9) . . ?
C204 C203 C202 109.2(10) . . ?
C203 C204 O2 106.5(10) . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_4-PhEt2
_database_code_depnum_ccdc_archive 'CCDC 2026887'
loop_
_audit_author_name
_audit_author_address
'Ms. Hoi-Shan Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H91 B11 N3 O2 P'
_chemical_formula_weight         1252.41

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'
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                   14.840(2)
_cell_length_b                   15.233(2)
_cell_length_c                   17.153(2)
_cell_angle_alpha                78.440(3)
_cell_angle_beta                 77.680(3)
_cell_angle_gamma                74.344(3)
_cell_volume                     3605.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    661
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40353
_diffrn_reflns_av_unetI/netI     0.1850
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.229
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13016
_reflns_number_gt                6577
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0780P)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         13016
_refine_ls_number_parameters     884
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   0.990
_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
P1 P 0.67689(7) 0.45943(7) 0.04814(6) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.7697(3) 0.4580(3) 0.1087(2) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.7394(3) 0.4161(3) 0.2086(2) 0.0267(9) Uani 1 1 d . . . . .
C11 C 0.7181(3) 0.3550(3) 0.0004(2) 0.0341(10) Uani 1 1 d . . . . .
C12 C 0.6447(3) 0.3170(3) -0.0059(3) 0.0473(12) Uani 1 1 d . . . . .
H12A H 0.580776 0.346628 0.012611 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6637(4) 0.2367(4) -0.0388(3) 0.0616(15) Uani 1 1 d . . . . .
H13A H 0.612946 0.212720 -0.044337 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7554(4) 0.1921(4) -0.0633(3) 0.0639(15) Uani 1 1 d . . . . .
H14A H 0.768392 0.135501 -0.083467 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8288(4) 0.2285(3) -0.0590(3) 0.0561(14) Uani 1 1 d . . . . .
H15A H 0.892202 0.197998 -0.078131 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8114(3) 0.3094(3) -0.0271(2) 0.0398(11) Uani 1 1 d . . . . .
H16A H 0.862815 0.333786 -0.023986 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6985(3) 0.5522(3) -0.0338(2) 0.0316(10) Uani 1 1 d . . . . .
C18 C 0.7734(3) 0.5437(3) -0.1000(2) 0.0365(10) Uani 1 1 d . . . . .
H18A H 0.815265 0.485204 -0.106071 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7862(3) 0.6197(3) -0.1561(3) 0.0414(11) Uani 1 1 d . . . . .
H19A H 0.837429 0.613285 -0.200132 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7252(3) 0.7053(3) -0.1488(3) 0.0477(12) Uani 1 1 d . . . . .
H20A H 0.734686 0.757523 -0.187600 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6500(3) 0.7147(3) -0.0846(3) 0.0459(12) Uani 1 1 d . . . . .
H21A H 0.607786 0.773255 -0.079284 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6370(3) 0.6390(3) -0.0290(3) 0.0381(11) Uani 1 1 d . . . . .
H22A H 0.584623 0.645718 0.013975 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5164(2) 0.4696(2) 0.3177(2) 0.0235(9) Uani 1 1 d . . . . .
C24 C 0.4818(2) 0.5258(3) 0.2502(2) 0.0297(9) Uani 1 1 d . . . . .
H24A H 0.492697 0.500912 0.201612 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4320(3) 0.6173(3) 0.2521(3) 0.0345(10) Uani 1 1 d . . . . .
H25A H 0.408853 0.653655 0.205419 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4164(3) 0.6546(3) 0.3220(3) 0.0361(10) Uani 1 1 d . . . . .
H26A H 0.383208 0.717162 0.323606 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4493(3) 0.6007(3) 0.3898(3) 0.0365(10) Uani 1 1 d . . . . .
H27A H 0.438761 0.626405 0.437932 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4976(3) 0.5092(3) 0.3881(2) 0.0305(9) Uani 1 1 d . . . . .
H28A H 0.518406 0.472793 0.435673 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6378(2) 0.0993(3) 0.3846(2) 0.0265(9) Uani 1 1 d . . . . .
C30 C 0.5922(3) 0.0277(3) 0.3929(2) 0.0340(10) Uani 1 1 d . . . . .
H30A H 0.530329 0.032224 0.423919 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6364(3) -0.0496(3) 0.3563(3) 0.0423(11) Uani 1 1 d . . . . .
H31A H 0.603773 -0.096762 0.361156 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7274(3) -0.0591(3) 0.3127(3) 0.0419(11) Uani 1 1 d . . . . .
H32A H 0.757633 -0.112530 0.288053 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7741(3) 0.0104(3) 0.3053(3) 0.0400(11) Uani 1 1 d . . . . .
H33A H 0.836627 0.004473 0.275420 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7301(2) 0.0888(3) 0.3413(2) 0.0293(9) Uani 1 1 d . . . . .
H34A H 0.763166 0.135598 0.336268 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5848(2) 0.1848(2) 0.4234(2) 0.0226(8) Uani 1 1 d . . . . .
H41A H 0.561482 0.161554 0.480996 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6446(2) 0.2503(2) 0.4261(2) 0.0223(8) Uani 1 1 d . . . . .
C43 C 0.7135(2) 0.2221(2) 0.4839(2) 0.0239(9) Uani 1 1 d . . . . .
C44 C 0.7186(3) 0.1425(3) 0.5405(2) 0.0312(10) Uani 1 1 d . . . . .
H44A H 0.678463 0.103183 0.541082 0.037 Uiso 1 1 calc R U . . .
C45 C 0.7802(3) 0.1178(3) 0.5967(2) 0.0349(10) Uani 1 1 d . . . . .
H45A H 0.780997 0.063028 0.634782 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8401(3) 0.1735(3) 0.5968(2) 0.0307(10) Uani 1 1 d . . . . .
C47 C 0.8396(3) 0.2510(3) 0.5378(2) 0.0324(10) Uani 1 1 d . . . . .
H47A H 0.882364 0.288430 0.535239 0.039 Uiso 1 1 calc R U . . .
C48 C 0.7784(3) 0.2742(3) 0.4833(2) 0.0291(9) Uani 1 1 d . . . . .
H48A H 0.780104 0.327469 0.443741 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6311(2) 0.3340(2) 0.3802(2) 0.0235(9) Uani 1 1 d . . . . .
H51A H 0.661799 0.375833 0.391946 0.028 Uiso 1 1 calc R U . . .
C52 C 0.5738(2) 0.3708(2) 0.3125(2) 0.0217(8) Uani 1 1 d . . . . .
C53 C 0.5148(2) 0.2996(2) 0.3046(2) 0.0219(8) Uani 1 1 d . . . . .
C54 C 0.4177(2) 0.3482(2) 0.2806(2) 0.0260(9) Uani 1 1 d . . . . .
H54A H 0.412187 0.361484 0.225025 0.031 Uiso 1 1 calc R U . . .
C55 C 0.3413(2) 0.3722(2) 0.3352(2) 0.0267(9) Uani 1 1 d . . . . .
H55A H 0.281594 0.399516 0.318439 0.032 Uiso 1 1 calc R U . . .
C56 C 0.3478(2) 0.3569(2) 0.4221(2) 0.0256(9) Uani 1 1 d . . . . .
C57 C 0.4237(2) 0.2949(2) 0.4462(2) 0.0250(9) Uani 1 1 d . . . . .
H57A H 0.432977 0.286622 0.500607 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4949(2) 0.2382(2) 0.3869(2) 0.0231(8) Uani 1 1 d . . . . .
H58A H 0.464265 0.191104 0.377536 0.028 Uiso 1 1 calc R U . . .
C61 C 0.6526(2) 0.2808(2) 0.1990(2) 0.0256(9) Uani 1 1 d . . . . .
H61A H 0.697694 0.256837 0.155546 0.031 Uiso 1 1 calc R U . . .
C62 C 0.5748(2) 0.2469(2) 0.2366(2) 0.0226(8) Uani 1 1 d . . . . .
C63 C 0.5494(2) 0.1699(2) 0.2139(2) 0.0238(9) Uani 1 1 d . . . . .
C64 C 0.6144(3) 0.1130(3) 0.1611(2) 0.0310(10) Uani 1 1 d . . . . .
H64A H 0.675755 0.124397 0.141777 0.037 Uiso 1 1 calc R U . . .
C65 C 0.5927(3) 0.0415(3) 0.1366(3) 0.0395(11) Uani 1 1 d . . . . .
H65A H 0.639120 0.004997 0.101175 0.047 Uiso 1 1 calc R U . . .
C66 C 0.5030(3) 0.0218(3) 0.1630(3) 0.0439(12) Uani 1 1 d . . . . .
C67 C 0.4383(3) 0.0765(3) 0.2163(3) 0.0395(11) Uani 1 1 d . . . . .
H67A H 0.377606 0.064066 0.236865 0.047 Uiso 1 1 calc R U . . .
C68 C 0.4612(3) 0.1488(3) 0.2399(2) 0.0294(9) Uani 1 1 d . . . . .
H68A H 0.414741 0.185285 0.275276 0.035 Uiso 1 1 calc R U . . .
C101 C 0.9437(3) 0.0624(3) 0.6857(3) 0.0344(10) Uani 1 1 d . . . . .
C102 C 0.9823(3) -0.0038(3) 0.6353(3) 0.0459(12) Uani 1 1 d . . . . .
H10A H 0.980899 0.012356 0.579042 0.055 Uiso 1 1 calc R U . . .
C103 C 1.0230(3) -0.0939(3) 0.6668(4) 0.0689(17) Uani 1 1 d . . . . .
H10B H 1.049831 -0.139081 0.632144 0.083 Uiso 1 1 calc R U . . .
C104 C 1.0243(4) -0.1175(4) 0.7493(5) 0.0747(18) Uani 1 1 d . . . . .
H10C H 1.050902 -0.179286 0.771070 0.090 Uiso 1 1 calc R U . . .
C105 C 0.9873(4) -0.0522(4) 0.7989(4) 0.0684(16) Uani 1 1 d . . . . .
H10D H 0.989466 -0.068558 0.855053 0.082 Uiso 1 1 calc R U . . .
C106 C 0.9466(3) 0.0384(3) 0.7681(3) 0.0490(12) Uani 1 1 d . . . . .
H10E H 0.920928 0.083441 0.803051 0.059 Uiso 1 1 calc R U . . .
C107 C 0.9113(3) 0.2282(3) 0.6890(2) 0.0311(10) Uani 1 1 d . . . . .
C108 C 0.8312(3) 0.2942(3) 0.7159(2) 0.0372(10) Uani 1 1 d . . . . .
H10F H 0.770050 0.289317 0.711532 0.045 Uiso 1 1 calc R U . . .
C109 C 0.8398(3) 0.3670(3) 0.7489(3) 0.0442(11) Uani 1 1 d . . . . .
H10G H 0.784783 0.411634 0.766906 0.053 Uiso 1 1 calc R U . . .
C110 C 0.9283(3) 0.3744(3) 0.7555(3) 0.0489(12) Uani 1 1 d . . . . .
H11A H 0.934358 0.424882 0.777149 0.059 Uiso 1 1 calc R U . . .
C111 C 1.0081(3) 0.3084(3) 0.7307(3) 0.0479(12) Uani 1 1 d . . . . .
H11B H 1.068976 0.312547 0.736607 0.057 Uiso 1 1 calc R U . . .
C112 C 0.9996(3) 0.2360(3) 0.6972(3) 0.0441(12) Uani 1 1 d . . . . .
H11C H 1.054821 0.191277 0.679630 0.053 Uiso 1 1 calc R U . . .
C113 C 0.1159(3) 0.5112(3) 0.4574(3) 0.0614(15) Uani 1 1 d . . . . .
H11D H 0.085102 0.574603 0.436799 0.092 Uiso 1 1 calc R U . . .
H11E H 0.100188 0.468229 0.429783 0.092 Uiso 1 1 calc R U . . .
H11F H 0.093420 0.498072 0.515541 0.092 Uiso 1 1 calc R U . . .
C114 C 0.2229(3) 0.4998(3) 0.4419(3) 0.0403(11) Uani 1 1 d . . . . .
H11G H 0.245255 0.514259 0.383215 0.048 Uiso 1 1 calc R U . . .
H11H H 0.238483 0.544119 0.469021 0.048 Uiso 1 1 calc R U . . .
C115 C 0.2760(3) 0.3895(3) 0.5580(3) 0.0444(12) Uani 1 1 d . . . . .
H11I H 0.231257 0.441233 0.583139 0.053 Uiso 1 1 calc R U . . .
H11J H 0.340672 0.388139 0.565711 0.053 Uiso 1 1 calc R U . . .
C116 C 0.2504(4) 0.2986(3) 0.6008(3) 0.0592(14) Uani 1 1 d . . . . .
H11K H 0.253474 0.290881 0.658383 0.089 Uiso 1 1 calc R U . . .
H11L H 0.185881 0.300090 0.594434 0.089 Uiso 1 1 calc R U . . .
H11M H 0.295300 0.246994 0.577006 0.089 Uiso 1 1 calc R U . . .
C117 C 0.6078(4) -0.1903(4) 0.1392(5) 0.105(3) Uani 1 1 d . . . . .
H11N H 0.650412 -0.233349 0.104266 0.157 Uiso 1 1 calc R U . . .
H11O H 0.645490 -0.165477 0.166009 0.157 Uiso 1 1 calc R U . . .
H11P H 0.565947 -0.222672 0.179892 0.157 Uiso 1 1 calc R U . . .
C118 C 0.5496(4) -0.1132(4) 0.0895(4) 0.078(2) Uani 1 1 d . . . . .
H11Q H 0.514413 -0.136972 0.058610 0.093 Uiso 1 1 calc R U . A 1
H11R H 0.589943 -0.075804 0.051275 0.093 Uiso 1 1 calc R U . A 1
C121 C 0.8330(6) 0.8485(6) -0.0218(5) 0.118(3) Uani 1 1 d . . . . .
H12E H 0.856013 0.850731 -0.080574 0.141 Uiso 1 1 calc R U . . .
H12F H 0.776569 0.821911 -0.007414 0.141 Uiso 1 1 calc R U . . .
C122 C 0.9092(7) 0.7913(6) 0.0244(10) 0.189(7) Uani 1 1 d . . . . .
H12G H 0.902927 0.726983 0.042040 0.227 Uiso 1 1 calc R U . . .
H12H H 0.973600 0.791732 -0.006602 0.227 Uiso 1 1 calc R U . . .
C123 C 0.8862(9) 0.8425(14) 0.0908(8) 0.253(10) Uani 1 1 d . . . . .
H12I H 0.832911 0.824320 0.130597 0.304 Uiso 1 1 calc R U . . .
H12J H 0.941745 0.829938 0.118227 0.304 Uiso 1 1 calc R U . . .
C124 C 0.8606(7) 0.9366(8) 0.0593(7) 0.159(4) Uani 1 1 d . . . . .
H12K H 0.917256 0.961733 0.036385 0.191 Uiso 1 1 calc R U . . .
H12L H 0.819862 0.973185 0.101036 0.191 Uiso 1 1 calc R U . . .
C125 C 0.7333(4) 0.8763(4) 0.5781(4) 0.0817(19) Uani 1 1 d . . . . .
H12M H 0.690604 0.938441 0.580838 0.098 Uiso 1 1 calc R U . . .
H12N H 0.698474 0.836014 0.564386 0.098 Uiso 1 1 calc R U . . .
C126 C 0.8180(5) 0.8813(4) 0.5190(4) 0.0823(18) Uani 1 1 d . . . . .
H12O H 0.837907 0.938538 0.518141 0.099 Uiso 1 1 calc R U . . .
H12P H 0.807182 0.879668 0.464376 0.099 Uiso 1 1 calc R U . . .
C127 C 0.8904(4) 0.7992(5) 0.5456(4) 0.097(2) Uani 1 1 d . . . . .
H12Q H 0.953013 0.813630 0.538711 0.116 Uiso 1 1 calc R U . . .
H12R H 0.896701 0.748062 0.515537 0.116 Uiso 1 1 calc R U . . .
C128 C 0.8499(5) 0.7755(5) 0.6346(4) 0.107(3) Uani 1 1 d . . . . .
H12S H 0.838929 0.712536 0.645773 0.129 Uiso 1 1 calc R U . . .
H12T H 0.894743 0.778077 0.668823 0.129 Uiso 1 1 calc R U . . .
B3 B 0.8410(3) 0.3580(3) 0.1499(3) 0.0299(11) Uani 1 1 d . . . . .
H3 H 0.848217 0.288801 0.132890 0.036 Uiso 1 1 calc R U . . .
B4 B 0.8909(3) 0.4444(3) 0.0830(3) 0.0314(11) Uani 1 1 d . . . . .
H4 H 0.931907 0.432383 0.021684 0.038 Uiso 1 1 calc R U . . .
B5 B 0.8155(3) 0.5533(3) 0.0999(3) 0.0317(11) Uani 1 1 d . . . . .
H5 H 0.806682 0.612976 0.049723 0.038 Uiso 1 1 calc R U . . .
B6 B 0.7183(3) 0.5342(3) 0.1785(3) 0.0285(11) Uani 1 1 d . . . . .
H6 H 0.645203 0.580319 0.179887 0.034 Uiso 1 1 calc R U . . .
B7 B 0.8401(3) 0.3728(3) 0.2508(3) 0.0325(11) Uani 1 1 d . . . . .
H7 H 0.847599 0.312935 0.300844 0.039 Uiso 1 1 calc R U . . .
B8 B 0.9375(3) 0.3910(4) 0.1720(3) 0.0361(12) Uani 1 1 d . . . . .
H8 H 1.009812 0.343291 0.169947 0.043 Uiso 1 1 calc R U . . .
B9 B 0.9214(3) 0.5121(3) 0.1418(3) 0.0359(12) Uani 1 1 d . . . . .
H9 H 0.983174 0.544746 0.120001 0.043 Uiso 1 1 calc R U . . .
B10 B 0.8146(3) 0.5680(3) 0.2003(3) 0.0353(12) Uani 1 1 d . . . . .
H10 H 0.805700 0.637818 0.216664 0.042 Uiso 1 1 calc R U . . .
B11 B 0.7648(4) 0.4829(3) 0.2674(3) 0.0362(12) Uani 1 1 d . . . . .
H11 H 0.722801 0.496135 0.328124 0.043 Uiso 1 1 calc R U . . .
B12 B 0.8907(3) 0.4678(3) 0.2450(3) 0.0363(12) Uani 1 1 d . . . . .
H12 H 0.932569 0.470530 0.291244 0.044 Uiso 1 1 calc R U . . .
B13 B 0.6567(3) 0.3608(3) 0.2359(3) 0.0234(10) Uani 1 1 d . . . . .
N1 N 0.9017(2) 0.1539(2) 0.6548(2) 0.0390(9) Uani 1 1 d . . . . .
N2 N 0.2728(2) 0.4056(2) 0.47173(19) 0.0323(8) Uani 1 1 d . . . . .
O1 O 0.8101(4) 0.9355(4) -0.0013(4) 0.145(2) Uani 1 1 d . . . . .
O2 O 0.7650(3) 0.8398(4) 0.6507(3) 0.1031(15) Uani 1 1 d . . . . .
N3 N 0.4820(7) -0.0571(7) 0.1507(7) 0.041(2) Uani 0.672(15) 1 d D . P B 1
C119 C 0.3927(6) -0.0816(7) 0.1875(7) 0.062(3) Uani 0.672(15) 1 d D . P B 1
H11S H 0.379679 -0.075526 0.245509 0.074 Uiso 0.672(15) 1 calc R U P B 1
H11T H 0.398836 -0.147003 0.183681 0.074 Uiso 0.672(15) 1 calc R U P B 1
C120 C 0.3084(8) -0.0215(7) 0.1480(7) 0.095(5) Uani 0.672(15) 1 d D . P B 1
H12B H 0.250355 -0.041145 0.175258 0.143 Uiso 0.672(15) 1 calc R U P B 1
H12C H 0.300897 0.043224 0.152721 0.143 Uiso 0.672(15) 1 calc R U P B 1
H12D H 0.320065 -0.028294 0.090858 0.143 Uiso 0.672(15) 1 calc R U P B 1
N3' N 0.4754(13) -0.0317(12) 0.1152(11) 0.024(4) Uani 0.328(15) 1 d . . P B 2
C019 C 0.3759(13) -0.0385(10) 0.1292(10) 0.037(5) Uani 0.328(15) 1 d . . P B 2
H01A H 0.364448 -0.058759 0.081579 0.044 Uiso 0.328(15) 1 calc R U P B 2
H01B H 0.334028 0.023695 0.133709 0.044 Uiso 0.328(15) 1 calc R U P B 2
C020 C 0.3489(16) -0.1032(12) 0.2028(11) 0.047(5) Uani 0.328(15) 1 d . . P B 2
H02A H 0.282009 -0.103831 0.207880 0.070 Uiso 0.328(15) 1 calc R U P B 2
H02B H 0.388658 -0.165406 0.198409 0.070 Uiso 0.328(15) 1 calc R U P B 2
H02C H 0.358189 -0.082819 0.250624 0.070 Uiso 0.328(15) 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
P1 C17 1.825(4) . ?
P1 C11 1.833(4) . ?
P1 C1 1.887(4) . ?
C1 C2 1.712(5) . ?
C1 B3 1.720(6) . ?
C1 B4 1.723(5) . ?
C1 B5 1.730(6) . ?
C1 B6 1.746(6) . ?
C2 B13 1.609(5) . ?
C2 B7 1.712(6) . ?
C2 B11 1.724(6) . ?
C2 B6 1.730(6) . ?
C2 B3 1.750(5) . ?
C11 C12 1.397(6) . ?
C11 C16 1.398(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.364(7) . ?
C14 C15 1.369(7) . ?
C15 C16 1.387(6) . ?
C17 C22 1.394(5) . ?
C17 C18 1.409(5) . ?
C18 C19 1.376(5) . ?
C19 C20 1.385(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.370(6) . ?
C23 C24 1.398(5) . ?
C23 C28 1.400(5) . ?
C23 C52 1.526(5) . ?
C24 C25 1.392(5) . ?
C25 C26 1.379(5) . ?
C26 C27 1.381(5) . ?
C27 C28 1.387(5) . ?
C29 C34 1.397(5) . ?
C29 C30 1.401(5) . ?
C29 C41 1.526(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.384(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.391(5) . ?
C41 C42 1.518(5) . ?
C41 C58 1.550(5) . ?
C42 C51 1.346(5) . ?
C42 C43 1.495(5) . ?
C43 C44 1.389(5) . ?
C43 C48 1.401(5) . ?
C44 C45 1.397(5) . ?
C45 C46 1.385(5) . ?
C46 C47 1.391(5) . ?
C46 N1 1.428(5) . ?
C47 C48 1.371(5) . ?
C51 C52 1.513(5) . ?
C52 B13 1.598(5) . ?
C52 C53 1.607(5) . ?
C53 C62 1.531(5) . ?
C53 C54 1.532(5) . ?
C53 C58 1.548(5) . ?
C54 C55 1.327(5) . ?
C55 C56 1.481(5) . ?
C56 C57 1.342(5) . ?
C56 N2 1.384(4) . ?
C57 C58 1.516(5) . ?
C61 C62 1.373(5) . ?
C61 B13 1.502(6) . ?
C62 C63 1.469(5) . ?
C63 C68 1.391(5) . ?
C63 C64 1.411(5) . ?
C64 C65 1.378(5) . ?
C65 C66 1.404(6) . ?
C66 N3 1.384(10) . ?
C66 C67 1.397(5) . ?
C66 N3' 1.447(19) . ?
C67 C68 1.389(5) . ?
C101 C102 1.385(6) . ?
C101 C106 1.395(6) . ?
C101 N1 1.409(5) . ?
C102 C103 1.391(6) . ?
C103 C104 1.390(8) . ?
C104 C105 1.365(8) . ?
C105 C106 1.393(7) . ?
C107 C112 1.385(5) . ?
C107 C108 1.394(5) . ?
C107 N1 1.426(5) . ?
C108 C109 1.387(6) . ?
C109 C110 1.377(6) . ?
C110 C111 1.383(6) . ?
C111 C112 1.387(6) . ?
C113 C114 1.521(6) . ?
C114 N2 1.471(5) . ?
C115 N2 1.460(5) . ?
C115 C116 1.535(6) . ?
C117 C118 1.489(8) . ?
C118 N3' 1.491(19) . ?
C118 N3 1.512(11) . ?
C121 O1 1.374(8) . ?
C121 C122 1.497(13) . ?
C122 C123 1.439(18) . ?
C123 C124 1.406(16) . ?
C124 O1 1.411(9) . ?
C125 O2 1.383(7) . ?
C125 C126 1.447(8) . ?
C126 C127 1.477(8) . ?
C127 C128 1.525(9) . ?
C128 O2 1.385(8) . ?
B3 B8 1.775(6) . ?
B3 B4 1.777(6) . ?
B3 B7 1.787(7) . ?
B4 B8 1.766(7) . ?
B4 B5 1.772(7) . ?
B4 B9 1.774(7) . ?
B5 B9 1.774(7) . ?
B5 B10 1.777(7) . ?
B5 B6 1.795(6) . ?
B6 B11 1.758(7) . ?
B6 B10 1.775(6) . ?
B7 B12 1.779(6) . ?
B7 B11 1.785(7) . ?
B7 B8 1.796(6) . ?
B8 B9 1.777(7) . ?
B8 B12 1.787(7) . ?
B9 B12 1.772(7) . ?
B9 B10 1.783(7) . ?
B10 B11 1.763(7) . ?
B10 B12 1.780(7) . ?
B11 B12 1.786(7) . ?
N3 C119 1.453(9) . ?
C119 C120 1.536(9) . ?
N3' C019 1.47(2) . ?
C019 C020 1.49(2) . ?

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
C17 P1 C11 104.38(18) . . ?
C17 P1 C1 99.47(17) . . ?
C11 P1 C1 106.82(17) . . ?
C2 C1 B3 61.3(2) . . ?
C2 C1 B4 110.5(3) . . ?
B3 C1 B4 62.1(2) . . ?
C2 C1 B5 109.8(3) . . ?
B3 C1 B5 112.6(3) . . ?
B4 C1 B5 61.7(2) . . ?
C2 C1 B6 60.0(2) . . ?
B3 C1 B6 112.2(3) . . ?
B4 C1 B6 112.6(3) . . ?
B5 C1 B6 62.2(2) . . ?
C2 C1 P1 111.9(2) . . ?
B3 C1 P1 123.1(3) . . ?
B4 C1 P1 131.7(3) . . ?
B5 C1 P1 121.2(3) . . ?
B6 C1 P1 108.1(2) . . ?
B13 C2 B7 117.8(3) . . ?
B13 C2 C1 119.6(3) . . ?
B7 C2 C1 109.3(3) . . ?
B13 C2 B11 124.5(3) . . ?
B7 C2 B11 62.6(3) . . ?
C1 C2 B11 109.4(3) . . ?
B13 C2 B6 123.5(3) . . ?
B7 C2 B6 112.5(3) . . ?
C1 C2 B6 61.0(2) . . ?
B11 C2 B6 61.2(3) . . ?
B13 C2 B3 113.5(3) . . ?
B7 C2 B3 62.2(2) . . ?
C1 C2 B3 59.6(2) . . ?
B11 C2 B3 112.7(3) . . ?
B6 C2 B3 111.5(3) . . ?
C12 C11 C16 118.1(4) . . ?
C12 C11 P1 113.5(3) . . ?
C16 C11 P1 128.4(3) . . ?
C13 C12 C11 121.0(5) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 120.4(5) . . ?
C14 C15 C16 120.6(5) . . ?
C15 C16 C11 120.0(4) . . ?
C22 C17 C18 117.6(4) . . ?
C22 C17 P1 117.1(3) . . ?
C18 C17 P1 125.3(3) . . ?
C19 C18 C17 120.4(4) . . ?
C18 C19 C20 120.6(4) . . ?
C19 C20 C21 119.8(4) . . ?
C22 C21 C20 119.6(4) . . ?
C21 C22 C17 122.0(4) . . ?
C24 C23 C28 116.7(3) . . ?
C24 C23 C52 120.6(3) . . ?
C28 C23 C52 122.6(3) . . ?
C25 C24 C23 122.1(4) . . ?
C26 C25 C24 119.6(4) . . ?
C25 C26 C27 119.7(4) . . ?
C26 C27 C28 120.6(4) . . ?
C27 C28 C23 121.3(4) . . ?
C34 C29 C30 118.2(3) . . ?
C34 C29 C41 123.0(3) . . ?
C30 C29 C41 118.8(3) . . ?
C31 C30 C29 120.6(4) . . ?
C30 C31 C32 120.8(4) . . ?
C31 C32 C33 119.2(4) . . ?
C32 C33 C34 120.6(4) . . ?
C33 C34 C29 120.6(4) . . ?
C42 C41 C29 115.5(3) . . ?
C42 C41 C58 110.3(3) . . ?
C29 C41 C58 112.7(3) . . ?
C51 C42 C43 121.5(3) . . ?
C51 C42 C41 119.7(3) . . ?
C43 C42 C41 118.7(3) . . ?
C44 C43 C48 115.6(3) . . ?
C44 C43 C42 122.7(3) . . ?
C48 C43 C42 121.7(3) . . ?
C43 C44 C45 122.9(4) . . ?
C46 C45 C44 119.7(4) . . ?
C45 C46 C47 118.3(4) . . ?
C45 C46 N1 122.2(4) . . ?
C47 C46 N1 119.5(4) . . ?
C48 C47 C46 121.0(4) . . ?
C47 C48 C43 122.3(4) . . ?
C42 C51 C52 129.1(3) . . ?
C51 C52 C23 111.5(3) . . ?
C51 C52 B13 100.4(3) . . ?
C23 C52 B13 114.1(3) . . ?
C51 C52 C53 111.4(3) . . ?
C23 C52 C53 115.5(3) . . ?
B13 C52 C53 102.6(3) . . ?
C62 C53 C54 108.2(3) . . ?
C62 C53 C58 114.6(3) . . ?
C54 C53 C58 106.3(3) . . ?
C62 C53 C52 105.2(3) . . ?
C54 C53 C52 112.7(3) . . ?
C58 C53 C52 110.1(3) . . ?
C55 C54 C53 121.7(3) . . ?
C54 C55 C56 120.9(3) . . ?
C57 C56 N2 125.8(3) . . ?
C57 C56 C55 117.4(3) . . ?
N2 C56 C55 116.8(3) . . ?
C56 C57 C58 120.1(3) . . ?
C57 C58 C53 110.2(3) . . ?
C57 C58 C41 110.9(3) . . ?
C53 C58 C41 114.5(3) . . ?
C62 C61 B13 110.9(3) . . ?
C61 C62 C63 124.5(3) . . ?
C61 C62 C53 112.7(3) . . ?
C63 C62 C53 122.8(3) . . ?
C68 C63 C64 115.4(3) . . ?
C68 C63 C62 123.8(3) . . ?
C64 C63 C62 120.8(3) . . ?
C65 C64 C63 122.7(4) . . ?
C64 C65 C66 121.0(4) . . ?
N3 C66 C67 118.7(5) . . ?
N3 C66 C65 123.4(5) . . ?
C67 C66 C65 116.9(4) . . ?
C67 C66 N3' 123.5(8) . . ?
C65 C66 N3' 116.7(8) . . ?
C68 C67 C66 121.2(4) . . ?
C67 C68 C63 122.7(4) . . ?
C102 C101 C106 119.5(4) . . ?
C102 C101 N1 120.9(4) . . ?
C106 C101 N1 119.5(4) . . ?
C101 C102 C103 120.2(5) . . ?
C104 C103 C102 119.8(5) . . ?
C105 C104 C103 120.1(5) . . ?
C104 C105 C106 120.6(5) . . ?
C105 C106 C101 119.7(5) . . ?
C112 C107 C108 118.5(4) . . ?
C112 C107 N1 121.1(4) . . ?
C108 C107 N1 120.3(3) . . ?
C109 C108 C107 120.7(4) . . ?
C110 C109 C108 120.0(4) . . ?
C109 C110 C111 119.9(4) . . ?
C110 C111 C112 120.1(4) . . ?
C107 C112 C111 120.7(4) . . ?
N2 C114 C113 111.7(4) . . ?
N2 C115 C116 112.5(4) . . ?
C117 C118 N3' 129.2(8) . . ?
C117 C118 N3 104.1(7) . . ?
O1 C121 C122 106.9(8) . . ?
C123 C122 C121 98.0(9) . . ?
C124 C123 C122 107.5(11) . . ?
C123 C124 O1 101.9(10) . . ?
O2 C125 C126 105.3(5) . . ?
C125 C126 C127 104.7(5) . . ?
C126 C127 C128 102.2(5) . . ?
O2 C128 C127 107.2(5) . . ?
C1 B3 C2 59.1(2) . . ?
C1 B3 B8 105.7(3) . . ?
C2 B3 B8 105.7(3) . . ?
C1 B3 B4 59.0(2) . . ?
C2 B3 B4 106.3(3) . . ?
B8 B3 B4 59.7(3) . . ?
C1 B3 B7 105.6(3) . . ?
C2 B3 B7 57.9(2) . . ?
B8 B3 B7 60.6(3) . . ?
B4 B3 B7 107.9(3) . . ?
C1 B4 B8 105.9(3) . . ?
C1 B4 B5 59.3(2) . . ?
B8 B4 B5 108.4(3) . . ?
C1 B4 B9 106.0(3) . . ?
B8 B4 B9 60.2(3) . . ?
B5 B4 B9 60.1(3) . . ?
C1 B4 B3 58.8(2) . . ?
B8 B4 B3 60.1(3) . . ?
B5 B4 B3 108.0(3) . . ?
B9 B4 B3 108.1(3) . . ?
C1 B5 B4 58.9(2) . . ?
C1 B5 B9 105.7(3) . . ?
B4 B5 B9 60.0(3) . . ?
C1 B5 B10 105.8(3) . . ?
B4 B5 B10 108.3(3) . . ?
B9 B5 B10 60.3(3) . . ?
C1 B5 B6 59.4(2) . . ?
B4 B5 B6 108.0(3) . . ?
B9 B5 B6 107.8(3) . . ?
B10 B5 B6 59.6(2) . . ?
C2 B6 C1 59.0(2) . . ?
C2 B6 B11 59.2(2) . . ?
C1 B6 B11 106.3(3) . . ?
C2 B6 B10 105.8(3) . . ?
C1 B6 B10 105.2(3) . . ?
B11 B6 B10 59.9(3) . . ?
C2 B6 B5 106.0(3) . . ?
C1 B6 B5 58.5(2) . . ?
B11 B6 B5 107.8(3) . . ?
B10 B6 B5 59.7(3) . . ?
C2 B7 B12 106.3(3) . . ?
C2 B7 B11 59.0(2) . . ?
B12 B7 B11 60.2(3) . . ?
C2 B7 B3 60.0(2) . . ?
B12 B7 B3 107.6(3) . . ?
B11 B7 B3 108.1(3) . . ?
C2 B7 B8 106.4(3) . . ?
B12 B7 B8 60.0(3) . . ?
B11 B7 B8 108.0(3) . . ?
B3 B7 B8 59.4(3) . . ?
B4 B8 B3 60.2(3) . . ?
B4 B8 B9 60.1(3) . . ?
B3 B8 B9 108.1(3) . . ?
B4 B8 B12 107.8(3) . . ?
B3 B8 B12 107.8(3) . . ?
B9 B8 B12 59.6(3) . . ?
B4 B8 B7 107.9(3) . . ?
B3 B8 B7 60.1(3) . . ?
B9 B8 B7 107.3(3) . . ?
B12 B8 B7 59.5(3) . . ?
B12 B9 B5 108.1(3) . . ?
B12 B9 B4 108.1(3) . . ?
B5 B9 B4 59.9(3) . . ?
B12 B9 B8 60.5(3) . . ?
B5 B9 B8 107.8(3) . . ?
B4 B9 B8 59.7(3) . . ?
B12 B9 B10 60.1(3) . . ?
B5 B9 B10 59.9(3) . . ?
B4 B9 B10 107.9(3) . . ?
B8 B9 B10 108.3(3) . . ?
B11 B10 B6 59.6(3) . . ?
B11 B10 B5 108.4(3) . . ?
B6 B10 B5 60.7(3) . . ?
B11 B10 B12 60.5(3) . . ?
B6 B10 B12 107.9(3) . . ?
B5 B10 B12 107.6(3) . . ?
B11 B10 B9 108.4(3) . . ?
B6 B10 B9 108.3(3) . . ?
B5 B10 B9 59.8(3) . . ?
B12 B10 B9 59.6(3) . . ?
C2 B11 B6 59.6(2) . . ?
C2 B11 B10 106.6(3) . . ?
B6 B11 B10 60.5(3) . . ?
C2 B11 B12 105.4(3) . . ?
B6 B11 B12 108.4(3) . . ?
B10 B11 B12 60.2(3) . . ?
C2 B11 B7 58.4(2) . . ?
B6 B11 B7 107.7(3) . . ?
B10 B11 B7 108.0(3) . . ?
B12 B11 B7 59.7(3) . . ?
B9 B12 B10 60.3(3) . . ?
B9 B12 B7 108.3(3) . . ?
B10 B12 B7 107.5(3) . . ?
B9 B12 B11 107.9(3) . . ?
B10 B12 B11 59.3(3) . . ?
B7 B12 B11 60.1(2) . . ?
B9 B12 B8 59.9(3) . . ?
B10 B12 B8 108.0(3) . . ?
B7 B12 B8 60.5(3) . . ?
B11 B12 B8 108.4(3) . . ?
C61 B13 C52 107.7(3) . . ?
C61 B13 C2 124.7(3) . . ?
C52 B13 C2 127.1(3) . . ?
C101 N1 C107 119.5(3) . . ?
C101 N1 C46 121.3(3) . . ?
C107 N1 C46 118.7(3) . . ?
C56 N2 C115 117.8(3) . . ?
C56 N2 C114 120.4(3) . . ?
C115 N2 C114 113.8(3) . . ?
C121 O1 C124 109.9(7) . . ?
C125 O2 C128 107.4(5) . . ?
C66 N3 C119 122.1(8) . . ?
C66 N3 C118 118.5(6) . . ?
C119 N3 C118 119.0(8) . . ?
N3 C119 C120 113.1(12) . . ?
C66 N3' C019 119.3(14) . . ?
C66 N3' C118 115.9(11) . . ?
C019 N3' C118 116.9(14) . . ?
N3' C019 C020 114.4(19) . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.074

