# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_DW343
_database_code_depnum_ccdc_archive 'CCDC 1963000'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{(Mes)N}(OCP)C]B[{N(2,6-iPr-C6H3)}2(CH)2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 B N3 O P'
_chemical_formula_sum            'C37 H47 B N3 O P'
_chemical_formula_weight         591.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6925(3)
_cell_length_b                   19.6374(5)
_cell_length_c                   17.0321(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.118(3)
_cell_angle_gamma                90
_cell_volume                     3509.16(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26014
_cell_measurement_theta_min      4.4660
_cell_measurement_theta_max      75.8450

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            80990
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.503
_diffrn_reflns_theta_max         77.487
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7355
_reflns_number_gt                6142
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0826P)²+1.6499P] 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         7355
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.27460(7) 0.26826(3) 0.43366(4) 0.0606(2) Uani 1 1 d . . . . .
C1 C 0.3165(2) 0.34152(11) 0.48126(14) 0.0509(5) Uani 1 1 d . . . . .
O1 O 0.33640(18) 0.39498(8) 0.50916(11) 0.0624(5) Uani 1 1 d . . . . .
C2 C 0.37722(16) 0.21173(9) 0.50779(10) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.36415(14) 0.14799(7) 0.49635(9) 0.0330(3) Uani 1 1 d . . . . .
C3 C 0.27613(17) 0.12096(8) 0.43022(10) 0.0323(4) Uani 1 1 d . . . . .
C4 C 0.15818(18) 0.09651(9) 0.44326(11) 0.0359(4) Uani 1 1 d . . . . .
C5 C 0.07683(18) 0.06500(9) 0.38006(12) 0.0397(4) Uani 1 1 d . . . . .
H5 H -0.003954 0.049360 0.387872 0.048 Uiso 1 1 calc R U . . .
C6 C 0.11027(19) 0.05572(9) 0.30579(11) 0.0406(4) Uani 1 1 d . . . . .
C7 C 0.22743(19) 0.07956(9) 0.29521(11) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.251818 0.072695 0.245030 0.045 Uiso 1 1 calc R U . . .
C8 C 0.31109(18) 0.11333(9) 0.35554(11) 0.0350(4) Uani 1 1 d . . . . .
C9 C 0.1240(2) 0.10295(12) 0.52462(13) 0.0469(5) Uani 1 1 d . . . . .
H9A H 0.043879 0.078865 0.525003 0.070 Uiso 1 1 calc R U . . .
H9B H 0.114007 0.151176 0.536877 0.070 Uiso 1 1 calc R U . . .
H9C H 0.191955 0.083019 0.564959 0.070 Uiso 1 1 calc R U . . .
C10 C 0.0222(2) 0.02121(12) 0.23769(14) 0.0574(6) Uani 1 1 d . . . . .
H10A H -0.010129 0.054829 0.196211 0.086 Uiso 1 1 calc R U . . .
H10B H -0.049376 0.000759 0.257471 0.086 Uiso 1 1 calc R U . . .
H10C H 0.068909 -0.014400 0.215100 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4362(2) 0.14032(12) 0.34034(12) 0.0471(5) Uani 1 1 d . . . . .
H11A H 0.456127 0.118684 0.292364 0.071 Uiso 1 1 calc R U . . .
H11B H 0.503911 0.130101 0.386403 0.071 Uiso 1 1 calc R U . . .
H11C H 0.430044 0.189717 0.332367 0.071 Uiso 1 1 calc R U . . .
B1 B 0.47274(19) 0.23994(9) 0.58324(12) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.44597(14) 0.24667(7) 0.66184(9) 0.0331(3) Uani 1 1 d . . . . .
N3 N 0.59945(14) 0.26505(7) 0.58891(8) 0.0315(3) Uani 1 1 d . . . . .
C12 C 0.55406(18) 0.27401(9) 0.71176(11) 0.0365(4) Uani 1 1 d . . . . .
H12 H 0.562151 0.283187 0.767273 0.044 Uiso 1 1 calc R U . . .
C13 C 0.64387(18) 0.28504(9) 0.66835(11) 0.0363(4) Uani 1 1 d . . . . .
H13 H 0.725761 0.303687 0.688449 0.044 Uiso 1 1 calc R U . . .
C14 C 0.34285(17) 0.21647(10) 0.69262(11) 0.0359(4) Uani 1 1 d . . . . .
C15 C 0.23154(19) 0.25424(11) 0.69360(12) 0.0437(4) Uani 1 1 d . . . . .
C16 C 0.1311(2) 0.22115(13) 0.71988(14) 0.0519(5) Uani 1 1 d . . . . .
H16 H 0.054284 0.245334 0.720319 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1410(2) 0.15467(13) 0.74499(13) 0.0516(5) Uani 1 1 d . . . . .
H17 H 0.071061 0.133257 0.761981 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2524(2) 0.11871(11) 0.74564(12) 0.0465(5) Uani 1 1 d . . . . .
H18 H 0.258944 0.072941 0.764028 0.056 Uiso 1 1 calc R U . . .
C19 C 0.35566(18) 0.14890(10) 0.71956(11) 0.0387(4) Uani 1 1 d . . . . .
C20 C 0.2217(2) 0.32845(12) 0.67078(15) 0.0522(5) Uani 1 1 d . . . . .
H20 H 0.291406 0.338829 0.641034 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0950(3) 0.34600(16) 0.6161(2) 0.0810(9) Uani 1 1 d . . . . .
H21A H 0.081096 0.315604 0.569639 0.121 Uiso 1 1 calc R U . . .
H21B H 0.097111 0.393309 0.598121 0.121 Uiso 1 1 calc R U . . .
H21C H 0.025488 0.340356 0.645615 0.121 Uiso 1 1 calc R U . . .
C22 C 0.2433(3) 0.37269(14) 0.74690(18) 0.0667(7) Uani 1 1 d . . . . .
H22A H 0.180599 0.360587 0.779610 0.100 Uiso 1 1 calc R U . . .
H22B H 0.233650 0.420856 0.731885 0.100 Uiso 1 1 calc R U . . .
H22C H 0.329433 0.364780 0.777642 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4778(2) 0.10829(10) 0.72262(13) 0.0434(4) Uani 1 1 d . . . . .
H23 H 0.539097 0.137859 0.700770 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4570(2) 0.04402(11) 0.67168(15) 0.0535(5) Uani 1 1 d . . . . .
H24A H 0.397081 0.013970 0.691739 0.080 Uiso 1 1 calc R U . . .
H24B H 0.538543 0.020421 0.674520 0.080 Uiso 1 1 calc R U . . .
H24C H 0.422147 0.056322 0.615998 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5387(3) 0.09041(15) 0.80908(16) 0.0672(7) Uani 1 1 d . . . . .
H25A H 0.552309 0.132164 0.841110 0.101 Uiso 1 1 calc R U . . .
H25B H 0.620705 0.067810 0.810045 0.101 Uiso 1 1 calc R U . . .
H25C H 0.482106 0.059822 0.831403 0.101 Uiso 1 1 calc R U . . .
C26 C 0.68324(17) 0.26243(9) 0.53231(10) 0.0332(4) Uani 1 1 d . . . . .
C27 C 0.71764(18) 0.32276(9) 0.49848(11) 0.0371(4) Uani 1 1 d . . . . .
C28 C 0.8029(2) 0.31899(11) 0.44603(12) 0.0469(5) Uani 1 1 d . . . . .
H28 H 0.828543 0.359568 0.423226 0.056 Uiso 1 1 calc R U . . .
C29 C 0.8504(2) 0.25709(13) 0.42683(13) 0.0536(6) Uani 1 1 d . . . . .
H29 H 0.907596 0.255223 0.390583 0.064 Uiso 1 1 calc R U . . .
C30 C 0.8146(2) 0.19780(11) 0.46041(13) 0.0484(5) Uani 1 1 d . . . . .
H30 H 0.846907 0.155439 0.446191 0.058 Uiso 1 1 calc R U . . .
C31 C 0.73219(18) 0.19872(9) 0.51459(11) 0.0385(4) Uani 1 1 d . . . . .
C32 C 0.6659(2) 0.39219(9) 0.51680(12) 0.0407(4) Uani 1 1 d . . . . .
H32 H 0.602028 0.384779 0.551778 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5983(2) 0.42735(11) 0.44035(13) 0.0511(5) Uani 1 1 d . . . . .
H33A H 0.660304 0.438081 0.406668 0.077 Uiso 1 1 calc R U . . .
H33B H 0.558452 0.469500 0.454169 0.077 Uiso 1 1 calc R U . . .
H33C H 0.532584 0.397022 0.411145 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7711(2) 0.43779(11) 0.56187(14) 0.0534(5) Uani 1 1 d . . . . .
H34A H 0.814513 0.414446 0.610377 0.080 Uiso 1 1 calc R U . . .
H34B H 0.733771 0.480384 0.576622 0.080 Uiso 1 1 calc R U . . .
H34C H 0.832587 0.447880 0.527603 0.080 Uiso 1 1 calc R U . . .
C35 C 0.70277(19) 0.13406(9) 0.55657(13) 0.0421(4) Uani 1 1 d . . . . .
H35 H 0.613794 0.137839 0.566402 0.050 Uiso 1 1 calc R U . . .
C36 C 0.7110(3) 0.06902(12) 0.50841(16) 0.0635(7) Uani 1 1 d . . . . .
H36A H 0.663874 0.075338 0.453563 0.095 Uiso 1 1 calc R U . . .
H36B H 0.673933 0.031007 0.533379 0.095 Uiso 1 1 calc R U . . .
H36C H 0.800500 0.059058 0.507423 0.095 Uiso 1 1 calc R U . . .
C37 C 0.7924(2) 0.12739(11) 0.63761(13) 0.0493(5) Uani 1 1 d . . . . .
H37A H 0.880566 0.124153 0.629635 0.074 Uiso 1 1 calc R U . . .
H37B H 0.770739 0.086304 0.664787 0.074 Uiso 1 1 calc R U . . .
H37C H 0.783460 0.167437 0.670413 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.670(2) . ?
P1 C2 1.8699(18) . ?
C1 O1 1.155(3) . ?
C2 N1 1.270(2) . ?
C2 B1 1.580(2) . ?
N1 C3 1.424(2) . ?
C3 C8 1.401(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.505(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 C10 1.507(3) . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C11 1.507(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B1 N3 1.427(2) . ?
B1 N2 1.428(2) . ?
N2 C12 1.403(2) . ?
N2 C14 1.437(2) . ?
N3 C13 1.401(2) . ?
N3 C26 1.438(2) . ?
C12 C13 1.338(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.402(3) . ?
C14 C15 1.405(3) . ?
C15 C16 1.401(3) . ?
C15 C20 1.507(3) . ?
C16 C17 1.371(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.522(3) . ?
C20 C21 1.527(3) . ?
C20 C22 1.541(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(3) . ?
C23 C25 1.532(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.397(3) . ?
C26 C31 1.411(2) . ?
C27 C28 1.396(3) . ?
C27 C32 1.526(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.520(3) . ?
C32 C34 1.524(3) . ?
C32 C33 1.527(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.527(3) . ?
C35 C36 1.530(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C2 96.67(9) . . ?
O1 C1 P1 173.6(2) . . ?
N1 C2 B1 120.34(15) . . ?
N1 C2 P1 116.66(13) . . ?
B1 C2 P1 122.97(12) . . ?
C2 N1 C3 121.66(15) . . ?
C8 C3 C4 120.73(16) . . ?
C8 C3 N1 120.44(16) . . ?
C4 C3 N1 118.58(16) . . ?
C5 C4 C3 118.38(17) . . ?
C5 C4 C9 121.54(17) . . ?
C3 C4 C9 120.06(16) . . ?
C6 C5 C4 121.98(18) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 118.22(17) . . ?
C7 C6 C10 119.98(19) . . ?
C5 C6 C10 121.80(19) . . ?
C6 C7 C8 122.30(17) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C3 118.34(17) . . ?
C7 C8 C11 120.37(17) . . ?
C3 C8 C11 121.29(16) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 B1 N2 105.30(15) . . ?
N3 B1 C2 129.24(16) . . ?
N2 B1 C2 125.45(16) . . ?
C12 N2 B1 108.24(15) . . ?
C12 N2 C14 122.50(15) . . ?
B1 N2 C14 127.62(15) . . ?
C13 N3 B1 107.62(15) . . ?
C13 N3 C26 121.23(15) . . ?
B1 N3 C26 130.41(15) . . ?
C13 C12 N2 108.80(16) . . ?
C13 C12 H12 125.6 . . ?
N2 C12 H12 125.6 . . ?
C12 C13 N3 110.04(16) . . ?
C12 C13 H13 125.0 . . ?
N3 C13 H13 125.0 . . ?
C19 C14 C15 121.68(18) . . ?
C19 C14 N2 118.46(16) . . ?
C15 C14 N2 119.86(17) . . ?
C16 C15 C14 117.5(2) . . ?
C16 C15 C20 120.75(19) . . ?
C14 C15 C20 121.66(19) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 118.15(19) . . ?
C18 C19 C23 119.43(18) . . ?
C14 C19 C23 122.41(17) . . ?
C15 C20 C21 112.7(2) . . ?
C15 C20 C22 109.7(2) . . ?
C21 C20 C22 110.9(2) . . ?
C15 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 112.64(17) . . ?
C19 C23 C25 110.86(18) . . ?
C24 C23 C25 110.23(19) . . ?
C19 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 121.70(17) . . ?
C27 C26 N3 119.59(15) . . ?
C31 C26 N3 118.67(16) . . ?
C28 C27 C26 118.37(17) . . ?
C28 C27 C32 119.03(17) . . ?
C26 C27 C32 122.59(16) . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 121.57(19) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 117.46(18) . . ?
C30 C31 C35 121.03(17) . . ?
C26 C31 C35 121.41(17) . . ?
C34 C32 C27 111.52(17) . . ?
C34 C32 C33 110.25(17) . . ?
C27 C32 C33 111.12(16) . . ?
C34 C32 H32 107.9 . . ?
C27 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 110.26(17) . . ?
C31 C35 C36 114.00(19) . . ?
C37 C35 C36 108.79(17) . . ?
C31 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.047

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

data_DW352
_database_code_depnum_ccdc_archive 'CCDC 1963003'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{(Mes)N}{(Mes)NCP}C]B[{N(2,6-iPr-C6H3)}2(CH)2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 B N4 P'
_chemical_formula_sum            'C46 H58 B N4 P'
_chemical_formula_weight         708.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6744(3)
_cell_length_b                   13.4621(4)
_cell_length_c                   14.8146(4)
_cell_angle_alpha                82.534(2)
_cell_angle_beta                 88.654(2)
_cell_angle_gamma                84.679(2)
_cell_volume                     2101.57(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15437
_cell_measurement_theta_min      3.0070
_cell_measurement_theta_max      76.5550

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            37991
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         76.569
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8780
_reflns_number_gt                7530
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0444P)²+0.5438P] 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         8780
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.08259(3) 0.24206(2) 0.19827(2) 0.02945(8) Uani 1 1 d . . . . .
B1 B 0.17846(11) 0.34654(9) 0.33486(8) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.20927(10) 0.25714(8) 0.27619(7) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.31477(9) 0.20463(7) 0.29361(7) 0.0244(2) Uani 1 1 d . . . . .
C2 C 0.35310(10) 0.11848(9) 0.25131(8) 0.0241(2) Uani 1 1 d . . . . .
C3 C 0.42197(11) 0.12793(9) 0.16938(8) 0.0274(2) Uani 1 1 d . . . . .
C4 C 0.46411(12) 0.04097(10) 0.13208(9) 0.0309(3) Uani 1 1 d . . . . .
H4 H 0.509997 0.046715 0.076201 0.037 Uiso 1 1 calc R U . . .
C5 C 0.44090(11) -0.05417(9) 0.17433(9) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.37449(11) -0.06098(9) 0.25653(8) 0.0276(2) Uani 1 1 d . . . . .
H6 H 0.358582 -0.125551 0.286214 0.033 Uiso 1 1 calc R U . . .
C7 C 0.33065(11) 0.02360(9) 0.29662(8) 0.0256(2) Uani 1 1 d . . . . .
C8 C 0.44926(13) 0.23050(10) 0.12406(9) 0.0354(3) Uani 1 1 d . . . . .
H8A H 0.505602 0.223323 0.071659 0.053 Uiso 1 1 calc R U . . .
H8B H 0.489562 0.265991 0.167581 0.053 Uiso 1 1 calc R U . . .
H8C H 0.370373 0.268937 0.103431 0.053 Uiso 1 1 calc R U . . .
C9 C 0.48581(14) -0.14767(11) 0.13240(11) 0.0423(3) Uani 1 1 d . . . . .
H9A H 0.522215 -0.199263 0.179687 0.064 Uiso 1 1 calc R U . . .
H9B H 0.549781 -0.131546 0.085592 0.064 Uiso 1 1 calc R U . . .
H9C H 0.414611 -0.172916 0.104704 0.064 Uiso 1 1 calc R U . . .
C10 C 0.25885(13) 0.01463(10) 0.38533(9) 0.0347(3) Uani 1 1 d . . . . .
H10A H 0.171376 0.042087 0.374857 0.052 Uiso 1 1 calc R U . . .
H10B H 0.297428 0.052309 0.427983 0.052 Uiso 1 1 calc R U . . .
H10C H 0.260905 -0.056354 0.411010 0.052 Uiso 1 1 calc R U . . .
N2 N 0.12933(9) 0.05965(7) 0.11759(7) 0.0270(2) Uani 1 1 d . . . . .
C11 C 0.12713(11) 0.13344(9) 0.15344(8) 0.0250(2) Uani 1 1 d . . . . .
C12 C 0.15679(10) 0.01066(9) 0.04078(8) 0.0243(2) Uani 1 1 d . . . . .
C13 C 0.18305(11) 0.06759(9) -0.04251(8) 0.0266(2) Uani 1 1 d . . . . .
C14 C 0.20712(12) 0.01694(9) -0.11774(9) 0.0289(2) Uani 1 1 d . . . . .
H14 H 0.225074 0.054287 -0.174738 0.035 Uiso 1 1 calc R U . . .
C15 C 0.20574(11) -0.08726(9) -0.11218(9) 0.0288(3) Uani 1 1 d . . . . .
C16 C 0.17852(11) -0.14079(9) -0.02852(9) 0.0288(3) Uani 1 1 d . . . . .
H16 H 0.177219 -0.211714 -0.024179 0.035 Uiso 1 1 calc R U . . .
C17 C 0.15303(11) -0.09387(9) 0.04931(8) 0.0262(2) Uani 1 1 d . . . . .
C18 C 0.18253(13) 0.17973(9) -0.05013(9) 0.0330(3) Uani 1 1 d . . . . .
H18A H 0.199806 0.206723 -0.113399 0.050 Uiso 1 1 calc R U . . .
H18B H 0.247494 0.197108 -0.010757 0.050 Uiso 1 1 calc R U . . .
H18C H 0.099956 0.208678 -0.031220 0.050 Uiso 1 1 calc R U . . .
C19 C 0.23305(14) -0.13886(11) -0.19588(10) 0.0383(3) Uani 1 1 d . . . . .
H19A H 0.238143 -0.211929 -0.178877 0.057 Uiso 1 1 calc R U . . .
H19B H 0.313260 -0.119785 -0.223212 0.057 Uiso 1 1 calc R U . . .
H19C H 0.165501 -0.118388 -0.239936 0.057 Uiso 1 1 calc R U . . .
C20 C 0.12316(13) -0.15267(9) 0.13922(9) 0.0325(3) Uani 1 1 d . . . . .
H20A H 0.114679 -0.222723 0.130749 0.049 Uiso 1 1 calc R U . . .
H20B H 0.044093 -0.123320 0.163641 0.049 Uiso 1 1 calc R U . . .
H20C H 0.191233 -0.150341 0.181935 0.049 Uiso 1 1 calc R U . . .
N3 N 0.12794(9) 0.44794(7) 0.30756(6) 0.02199(19) Uani 1 1 d . . . . .
N4 N 0.19695(9) 0.34043(7) 0.43088(6) 0.02200(19) Uani 1 1 d . . . . .
C21 C 0.11756(12) 0.49803(9) 0.38497(8) 0.0278(2) Uani 1 1 d . . . . .
H21 H 0.086563 0.566383 0.385778 0.033 Uiso 1 1 calc R U . . .
C22 C 0.15831(12) 0.43425(9) 0.45787(8) 0.0279(2) Uani 1 1 d . . . . .
H22 H 0.160510 0.450414 0.518317 0.033 Uiso 1 1 calc R U . . .
C23 C 0.09820(11) 0.49998(8) 0.21862(8) 0.0228(2) Uani 1 1 d . . . . .
C24 C 0.19754(12) 0.52409(8) 0.15787(8) 0.0264(2) Uani 1 1 d . . . . .
C25 C 0.16615(14) 0.57225(9) 0.07117(8) 0.0324(3) Uani 1 1 d . . . . .
H25 H 0.231269 0.588492 0.028485 0.039 Uiso 1 1 calc R U . . .
C26 C 0.04184(14) 0.59682(9) 0.04616(9) 0.0352(3) Uani 1 1 d . . . . .
H26 H 0.022383 0.629113 -0.013383 0.042 Uiso 1 1 calc R U . . .
C27 C -0.05363(13) 0.57451(9) 0.10749(9) 0.0327(3) Uani 1 1 d . . . . .
H27 H -0.138513 0.592745 0.089889 0.039 Uiso 1 1 calc R U . . .
C28 C -0.02816(12) 0.52558(9) 0.19510(8) 0.0277(2) Uani 1 1 d . . . . .
C29 C 0.33421(12) 0.50135(10) 0.18651(9) 0.0338(3) Uani 1 1 d . . . . .
H29 H 0.343232 0.432283 0.221260 0.041 Uiso 1 1 calc R U . . .
C30 C 0.42672(15) 0.50256(13) 0.10609(12) 0.0499(4) Uani 1 1 d . . . . .
H30A H 0.399591 0.460102 0.062618 0.075 Uiso 1 1 calc R U . . .
H30B H 0.510867 0.476699 0.128084 0.075 Uiso 1 1 calc R U . . .
H30C H 0.429008 0.571657 0.076008 0.075 Uiso 1 1 calc R U . . .
C31 C 0.36969(16) 0.57513(15) 0.25027(12) 0.0540(4) Uani 1 1 d . . . . .
H31A H 0.357686 0.643992 0.218908 0.081 Uiso 1 1 calc R U . . .
H31B H 0.458016 0.559448 0.267686 0.081 Uiso 1 1 calc R U . . .
H31C H 0.316043 0.569106 0.304944 0.081 Uiso 1 1 calc R U . . .
C32 C -0.13654(12) 0.50111(10) 0.25971(10) 0.0371(3) Uani 1 1 d . . . . .
H32 H -0.100433 0.466409 0.318417 0.045 Uiso 1 1 calc R U . . .
C33 C -0.21936(16) 0.42978(13) 0.22194(17) 0.0654(6) Uani 1 1 d . . . . .
H33A H -0.256422 0.462469 0.164504 0.098 Uiso 1 1 calc R U . . .
H33B H -0.286608 0.413064 0.265926 0.098 Uiso 1 1 calc R U . . .
H33C H -0.168146 0.368073 0.211179 0.098 Uiso 1 1 calc R U . . .
C34 C -0.21646(15) 0.59624(12) 0.27986(11) 0.0452(3) Uani 1 1 d . . . . .
H34A H -0.163157 0.640901 0.305353 0.068 Uiso 1 1 calc R U . . .
H34B H -0.283156 0.577834 0.323761 0.068 Uiso 1 1 calc R U . . .
H34C H -0.254246 0.630906 0.223364 0.068 Uiso 1 1 calc R U . . .
C35 C 0.23867(11) 0.25573(8) 0.49597(7) 0.0238(2) Uani 1 1 d . . . . .
C36 C 0.36837(12) 0.22891(9) 0.50697(8) 0.0282(2) Uani 1 1 d . . . . .
C37 C 0.40515(13) 0.14597(11) 0.57015(9) 0.0367(3) Uani 1 1 d . . . . .
H37 H 0.492248 0.126105 0.578682 0.044 Uiso 1 1 calc R U . . .
C38 C 0.31810(14) 0.09212(11) 0.62052(9) 0.0408(3) Uani 1 1 d . . . . .
H38 H 0.345482 0.035829 0.663197 0.049 Uiso 1 1 calc R U . . .
C39 C 0.19118(14) 0.11983(11) 0.60907(9) 0.0369(3) Uani 1 1 d . . . . .
H39 H 0.131843 0.082141 0.644013 0.044 Uiso 1 1 calc R U . . .
C40 C 0.14853(12) 0.20249(9) 0.54684(8) 0.0279(2) Uani 1 1 d . . . . .
C41 C 0.46720(12) 0.28838(11) 0.45517(10) 0.0353(3) Uani 1 1 d . . . . .
H41 H 0.424875 0.333559 0.403714 0.042 Uiso 1 1 calc R U . . .
C42 C 0.57164(13) 0.22094(13) 0.41522(11) 0.0460(4) Uani 1 1 d . . . . .
H42A H 0.619720 0.180519 0.464765 0.069 Uiso 1 1 calc R U . . .
H42B H 0.627801 0.262788 0.377051 0.069 Uiso 1 1 calc R U . . .
H42C H 0.534330 0.176292 0.378228 0.069 Uiso 1 1 calc R U . . .
C43 C 0.52332(19) 0.35434(16) 0.51760(15) 0.0659(5) Uani 1 1 d . . . . .
H43A H 0.456886 0.402079 0.537746 0.099 Uiso 1 1 calc R U . . .
H43B H 0.588499 0.391386 0.484306 0.099 Uiso 1 1 calc R U . . .
H43C H 0.560513 0.311800 0.570723 0.099 Uiso 1 1 calc R U . . .
C44 C 0.00827(12) 0.23130(10) 0.53286(9) 0.0323(3) Uani 1 1 d . . . . .
H44 H -0.002714 0.304186 0.507832 0.039 Uiso 1 1 calc R U . . .
C45 C -0.04316(13) 0.17185(13) 0.46276(10) 0.0435(3) Uani 1 1 d . . . . .
H45A H 0.002815 0.184689 0.405007 0.065 Uiso 1 1 calc R U . . .
H45B H -0.132748 0.192979 0.453330 0.065 Uiso 1 1 calc R U . . .
H45C H -0.032470 0.099826 0.485087 0.065 Uiso 1 1 calc R U . . .
C46 C -0.06812(14) 0.21776(11) 0.62161(10) 0.0404(3) Uani 1 1 d . . . . .
H46A H -0.067788 0.145921 0.643818 0.061 Uiso 1 1 calc R U . . .
H46B H -0.154920 0.246654 0.610525 0.061 Uiso 1 1 calc R U . . .
H46C H -0.030575 0.252046 0.667315 0.061 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 1.7070(12) . ?
P1 C1 1.8405(11) . ?
B1 N3 1.4311(15) . ?
B1 N4 1.4316(15) . ?
B1 C1 1.5801(16) . ?
C1 N1 1.2857(14) . ?
N1 C2 1.4121(14) . ?
C2 C3 1.4019(17) . ?
C2 C7 1.4021(17) . ?
C3 C4 1.3918(17) . ?
C3 C8 1.5055(17) . ?
C4 C5 1.3917(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3915(18) . ?
C5 C9 1.5090(17) . ?
C6 C7 1.3900(16) . ?
C6 H6 0.9500 . ?
C7 C10 1.5026(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C11 1.1840(16) . ?
N2 C12 1.3997(15) . ?
C12 C17 1.4006(16) . ?
C12 C13 1.4022(17) . ?
C13 C14 1.3873(17) . ?
C13 C18 1.4987(16) . ?
C14 C15 1.3959(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3891(18) . ?
C15 C19 1.5080(17) . ?
C16 C17 1.3946(17) . ?
C16 H16 0.9500 . ?
C17 C20 1.5017(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 C21 1.4012(14) . ?
N3 C23 1.4374(14) . ?
N4 C22 1.3971(14) . ?
N4 C35 1.4382(14) . ?
C21 C22 1.3433(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.4015(16) . ?
C23 C24 1.4080(17) . ?
C24 C25 1.3950(17) . ?
C24 C29 1.5214(18) . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3977(17) . ?
C27 H27 0.9500 . ?
C28 C32 1.5164(18) . ?
C29 C30 1.5290(19) . ?
C29 C31 1.534(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.529(2) . ?
C32 C34 1.530(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.4003(17) . ?
C35 C36 1.4058(17) . ?
C36 C37 1.3933(17) . ?
C36 C41 1.5171(18) . ?
C37 C38 1.378(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.3981(17) . ?
C39 H39 0.9500 . ?
C40 C44 1.5235(17) . ?
C41 C42 1.529(2) . ?
C41 C43 1.530(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.5303(18) . ?
C44 C45 1.531(2) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C1 105.51(5) . . ?
N3 B1 N4 104.94(9) . . ?
N3 B1 C1 129.88(10) . . ?
N4 B1 C1 125.18(10) . . ?
N1 C1 B1 115.30(10) . . ?
N1 C1 P1 130.90(9) . . ?
B1 C1 P1 113.71(7) . . ?
C1 N1 C2 122.50(10) . . ?
C3 C2 C7 121.01(11) . . ?
C3 C2 N1 119.99(11) . . ?
C7 C2 N1 118.77(11) . . ?
C4 C3 C2 118.50(11) . . ?
C4 C3 C8 121.55(12) . . ?
C2 C3 C8 119.95(11) . . ?
C5 C4 C3 121.86(12) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 118.16(11) . . ?
C6 C5 C9 120.63(12) . . ?
C4 C5 C9 121.21(12) . . ?
C7 C6 C5 122.17(11) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C2 118.28(11) . . ?
C6 C7 C10 121.33(11) . . ?
C2 C7 C10 120.38(11) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N2 C12 149.38(12) . . ?
N2 C11 P1 164.76(10) . . ?
N2 C12 C17 118.52(11) . . ?
N2 C12 C13 119.31(10) . . ?
C17 C12 C13 122.14(11) . . ?
C14 C13 C12 117.85(11) . . ?
C14 C13 C18 121.22(11) . . ?
C12 C13 C18 120.92(11) . . ?
C13 C14 C15 121.96(12) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 118.37(11) . . ?
C16 C15 C19 121.69(11) . . ?
C14 C15 C19 119.94(12) . . ?
C15 C16 C17 122.20(11) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 117.48(11) . . ?
C16 C17 C20 121.60(11) . . ?
C12 C17 C20 120.92(11) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N3 B1 108.11(9) . . ?
C21 N3 C23 121.31(9) . . ?
B1 N3 C23 130.44(9) . . ?
C22 N4 B1 108.27(9) . . ?
C22 N4 C35 121.46(9) . . ?
B1 N4 C35 130.14(9) . . ?
C22 C21 N3 109.32(10) . . ?
C22 C21 H21 125.3 . . ?
N3 C21 H21 125.3 . . ?
C21 C22 N4 109.36(10) . . ?
C21 C22 H22 125.3 . . ?
N4 C22 H22 125.3 . . ?
C28 C23 C24 122.03(11) . . ?
C28 C23 N3 119.25(10) . . ?
C24 C23 N3 118.71(10) . . ?
C25 C24 C23 117.59(11) . . ?
C25 C24 C29 121.08(11) . . ?
C23 C24 C29 121.30(10) . . ?
C26 C25 C24 121.23(12) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 120.09(11) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.34(12) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 117.68(12) . . ?
C27 C28 C32 119.40(11) . . ?
C23 C28 C32 122.91(11) . . ?
C24 C29 C30 113.34(12) . . ?
C24 C29 C31 110.73(12) . . ?
C30 C29 C31 109.53(13) . . ?
C24 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C33 111.07(13) . . ?
C28 C32 C34 111.72(11) . . ?
C33 C32 C34 109.92(12) . . ?
C28 C32 H32 108.0 . . ?
C33 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 121.89(11) . . ?
C40 C35 N4 118.87(10) . . ?
C36 C35 N4 119.24(10) . . ?
C37 C36 C35 117.59(12) . . ?
C37 C36 C41 119.88(11) . . ?
C35 C36 C41 122.50(11) . . ?
C38 C37 C36 121.50(12) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 120.09(12) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 121.04(13) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 117.89(12) . . ?
C39 C40 C44 120.83(11) . . ?
C35 C40 C44 121.25(11) . . ?
C36 C41 C42 112.60(12) . . ?
C36 C41 C43 109.75(12) . . ?
C42 C41 C43 110.15(13) . . ?
C36 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C46 112.78(11) . . ?
C40 C44 C45 110.75(11) . . ?
C46 C44 C45 110.25(11) . . ?
C40 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_DW371
_database_code_depnum_ccdc_archive 'CCDC 1963002'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{(tBu)NC}P]B[{N(2,6-iPr-C6H3)}2(CH)2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H45 B N3 P'
_chemical_formula_sum            'C31 H45 B N3 P'
_chemical_formula_weight         501.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.2385(2)
_cell_length_b                   10.99280(10)
_cell_length_c                   33.0859(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.5060(10)
_cell_angle_gamma                90
_cell_volume                     6229.38(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11205
_cell_measurement_theta_min      2.6860
_cell_measurement_theta_max      76.5550

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.932
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            25322
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.688
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_full        66.494
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10979
_reflns_number_gt                8985
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0995P)²+3.3990P] 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         10979
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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 0.73154(3) 0.78896(6) 0.12300(2) 0.04283(19) Uani 1 1 d . . . . .
N1 N 0.80872(14) 0.9135(2) 0.06381(7) 0.0539(6) Uani 1 1 d . . . . .
C1 C 0.78510(15) 0.8596(2) 0.09153(8) 0.0444(6) Uani 1 1 d . . . . .
C2 C 0.85028(17) 1.0289(3) 0.05857(9) 0.0546(7) Uani 1 1 d . . . . .
C3 C 0.7886(3) 1.1192(4) 0.0450(2) 0.145(3) Uani 1 1 d . . . . .
H3A H 0.759598 1.091801 0.019449 0.218 Uiso 1 1 calc R U . . .
H3B H 0.812860 1.198165 0.040773 0.218 Uiso 1 1 calc R U . . .
H3C H 0.752838 1.127208 0.065836 0.218 Uiso 1 1 calc R U . . .
C4 C 0.8962(4) 1.0610(6) 0.09708(16) 0.162(3) Uani 1 1 d . . . . .
H4A H 0.861026 1.087306 0.116682 0.242 Uiso 1 1 calc R U . . .
H4B H 0.932210 1.127190 0.092492 0.242 Uiso 1 1 calc R U . . .
H4C H 0.925976 0.989851 0.107840 0.242 Uiso 1 1 calc R U . . .
C5 C 0.9001(4) 1.0120(6) 0.02548(19) 0.148(3) Uani 1 1 d . . . . .
H5A H 0.946211 0.964106 0.035527 0.222 Uiso 1 1 calc R U . . .
H5B H 0.916562 1.091622 0.016198 0.222 Uiso 1 1 calc R U . . .
H5C H 0.870504 0.969135 0.002758 0.222 Uiso 1 1 calc R U . . .
B1 B 0.79530(13) 0.6533(2) 0.14196(7) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.76335(9) 0.56157(15) 0.16596(5) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.87270(9) 0.61310(16) 0.13799(5) 0.0280(4) Uani 1 1 d . . . . .
C6 C 0.81954(13) 0.4713(2) 0.17479(7) 0.0340(5) Uani 1 1 d . . . . .
H6 H 0.812905 0.399314 0.189902 0.041 Uiso 1 1 calc R U . . .
C7 C 0.88438(13) 0.5025(2) 0.15850(7) 0.0357(5) Uani 1 1 d . . . . .
H7 H 0.931244 0.456336 0.160600 0.043 Uiso 1 1 calc R U . . .
C8 C 0.68428(11) 0.54829(18) 0.17496(6) 0.0266(4) Uani 1 1 d . . . . .
C9 C 0.66525(12) 0.58152(19) 0.21367(6) 0.0302(4) Uani 1 1 d . . . . .
C10 C 0.58735(13) 0.5705(2) 0.22096(7) 0.0391(5) Uani 1 1 d . . . . .
H10 H 0.572768 0.592347 0.246835 0.047 Uiso 1 1 calc R U . . .
C11 C 0.53113(14) 0.5283(2) 0.19120(8) 0.0436(6) Uani 1 1 d . . . . .
H11 H 0.478300 0.522619 0.196621 0.052 Uiso 1 1 calc R U . . .
C12 C 0.55119(13) 0.4944(2) 0.15383(7) 0.0400(5) Uani 1 1 d . . . . .
H12 H 0.512045 0.464477 0.133776 0.048 Uiso 1 1 calc R U . . .
C13 C 0.62823(13) 0.5033(2) 0.14477(7) 0.0324(5) Uani 1 1 d . . . . .
C14 C 0.72708(13) 0.6308(2) 0.24586(7) 0.0382(5) Uani 1 1 d . . . . .
H14 H 0.777451 0.589869 0.241862 0.046 Uiso 1 1 calc R U . . .
C15 C 0.73867(19) 0.7669(3) 0.24022(8) 0.0570(7) Uani 1 1 d . . . . .
H15A H 0.753673 0.782171 0.212974 0.085 Uiso 1 1 calc R U . . .
H15B H 0.779927 0.796196 0.260710 0.085 Uiso 1 1 calc R U . . .
H15C H 0.689861 0.809740 0.243332 0.085 Uiso 1 1 calc R U . . .
C16 C 0.71021(16) 0.6039(3) 0.28944(7) 0.0491(6) Uani 1 1 d . . . . .
H16A H 0.665481 0.652469 0.295761 0.074 Uiso 1 1 calc R U . . .
H16B H 0.756097 0.624661 0.308442 0.074 Uiso 1 1 calc R U . . .
H16C H 0.698278 0.517234 0.292002 0.074 Uiso 1 1 calc R U . . .
C17 C 0.64887(14) 0.4599(3) 0.10380(7) 0.0438(6) Uani 1 1 d . . . . .
H17 H 0.705068 0.479571 0.102140 0.053 Uiso 1 1 calc R U . . .
C18 C 0.60017(19) 0.5238(3) 0.06823(8) 0.0609(8) Uani 1 1 d . . . . .
H18A H 0.544908 0.503561 0.068635 0.091 Uiso 1 1 calc R U . . .
H18B H 0.617404 0.496683 0.042486 0.091 Uiso 1 1 calc R U . . .
H18C H 0.607133 0.612077 0.070886 0.091 Uiso 1 1 calc R U . . .
C19 C 0.6393(2) 0.3224(3) 0.10041(9) 0.0625(8) Uani 1 1 d . . . . .
H19A H 0.672700 0.283075 0.122544 0.094 Uiso 1 1 calc R U . . .
H19B H 0.654274 0.294995 0.074203 0.094 Uiso 1 1 calc R U . . .
H19C H 0.584641 0.300818 0.102286 0.094 Uiso 1 1 calc R U . . .
C20 C 0.93164(11) 0.6632(2) 0.11564(6) 0.0294(4) Uani 1 1 d . . . . .
C21 C 0.99086(13) 0.7343(2) 0.13615(7) 0.0377(5) Uani 1 1 d . . . . .
C22 C 1.04803(14) 0.7805(3) 0.11373(9) 0.0496(6) Uani 1 1 d . . . . .
H22 H 1.088897 0.829113 0.126914 0.060 Uiso 1 1 calc R U . . .
C23 C 1.04615(15) 0.7566(3) 0.07267(9) 0.0538(7) Uani 1 1 d . . . . .
H23 H 1.085273 0.789336 0.057771 0.065 Uiso 1 1 calc R U . . .
C24 C 0.98732(15) 0.6851(3) 0.05319(8) 0.0519(7) Uani 1 1 d . . . . .
H24 H 0.986352 0.669672 0.024887 0.062 Uiso 1 1 calc R U . . .
C25 C 0.92963(13) 0.6353(3) 0.07426(7) 0.0415(6) Uani 1 1 d . . . . .
C26 C 0.99491(15) 0.7586(3) 0.18154(8) 0.0513(7) Uani 1 1 d . . . . .
H26 H 0.947871 0.721153 0.191639 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9938(4) 0.8941(4) 0.19045(13) 0.1129(17) Uani 1 1 d . . . . .
H27A H 1.036337 0.934085 0.178250 0.169 Uiso 1 1 calc R U . . .
H27B H 1.000652 0.907111 0.219938 0.169 Uiso 1 1 calc R U . . .
H27C H 0.943717 0.928582 0.178894 0.169 Uiso 1 1 calc R U . . .
C28 C 1.0664(2) 0.7011(5) 0.20417(10) 0.0843(12) Uani 1 1 d . . . . .
H28A H 1.064390 0.612761 0.200144 0.127 Uiso 1 1 calc R U . . .
H28B H 1.068103 0.719364 0.233247 0.127 Uiso 1 1 calc R U . . .
H28C H 1.113278 0.733703 0.193843 0.127 Uiso 1 1 calc R U . . .
C29 C 0.86830(17) 0.5469(4) 0.05351(7) 0.0655(10) Uani 1 1 d . . . . .
H29 H 0.842432 0.505467 0.075323 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8073(3) 0.6063(4) 0.02590(15) 0.1128(19) Uani 1 1 d . . . . .
H30A H 0.779314 0.665065 0.041141 0.169 Uiso 1 1 calc R U . . .
H30B H 0.770625 0.544837 0.013728 0.169 Uiso 1 1 calc R U . . .
H30C H 0.831232 0.648567 0.004367 0.169 Uiso 1 1 calc R U . . .
C31 C 0.9034(3) 0.4485(4) 0.0285(2) 0.136(2) Uani 1 1 d . . . . .
H31A H 0.863581 0.387211 0.020012 0.203 Uiso 1 1 calc R U . . .
H31B H 0.947396 0.409852 0.044971 0.203 Uiso 1 1 calc R U . . .
H31C H 0.921779 0.485464 0.004311 0.203 Uiso 1 1 calc R U . . .
P101 P 1.23078(4) 0.98724(6) 0.11965(2) 0.0470(2) Uani 1 1 d . . . . .
N101 N 1.31528(13) 0.85928(18) 0.06393(6) 0.0426(5) Uani 1 1 d . . . . .
C101 C 1.28669(13) 0.9162(2) 0.08912(7) 0.0363(5) Uani 1 1 d . . . . .
C102 C 1.35970(18) 0.7430(2) 0.06542(9) 0.0513(7) Uani 1 1 d . . . . .
C103 C 1.2982(3) 0.6471(4) 0.0574(2) 0.160(3) Uani 1 1 d . . . . .
H10A H 1.261221 0.671135 0.034101 0.239 Uiso 1 1 calc R U . . .
H10B H 1.270391 0.637574 0.081469 0.239 Uiso 1 1 calc R U . . .
H10C H 1.322784 0.569714 0.051462 0.239 Uiso 1 1 calc R U . . .
C104 C 1.4101(3) 0.7479(4) 0.03094(12) 0.0981(15) Uani 1 1 d . . . . .
H10D H 1.377430 0.766254 0.005468 0.147 Uiso 1 1 calc R U . . .
H10E H 1.435810 0.669178 0.028560 0.147 Uiso 1 1 calc R U . . .
H10F H 1.449698 0.811562 0.036443 0.147 Uiso 1 1 calc R U . . .
C105 C 1.4088(3) 0.7338(4) 0.10476(12) 0.1026(16) Uani 1 1 d . . . . .
H10G H 1.444971 0.802872 0.107843 0.154 Uiso 1 1 calc R U . . .
H10H H 1.438638 0.657725 0.105694 0.154 Uiso 1 1 calc R U . . .
H10I H 1.375603 0.734648 0.126905 0.154 Uiso 1 1 calc R U . . .
B101 B 1.29532(13) 1.1198(2) 0.14066(7) 0.0259(5) Uani 1 1 d . . . . .
N102 N 1.26300(9) 1.20917(16) 0.16541(5) 0.0271(4) Uani 1 1 d . . . . .
N103 N 1.37329(9) 1.16023(15) 0.13754(5) 0.0242(3) Uani 1 1 d . . . . .
C106 C 1.31954(12) 1.2984(2) 0.17565(6) 0.0301(4) Uani 1 1 d . . . . .
H106 H 1.312883 1.368663 0.191594 0.036 Uiso 1 1 calc R U . . .
C107 C 1.38456(12) 1.2688(2) 0.15938(6) 0.0297(4) Uani 1 1 d . . . . .
H107 H 1.431497 1.314841 0.162257 0.036 Uiso 1 1 calc R U . . .
C108 C 1.18445(12) 1.21965(19) 0.17561(6) 0.0297(5) Uani 1 1 d . . . . .
C109 C 1.12687(13) 1.2639(2) 0.14609(7) 0.0378(5) Uani 1 1 d . . . . .
C110 C 1.04993(14) 1.2712(2) 0.15607(8) 0.0454(6) Uani 1 1 d . . . . .
H110 H 1.009659 1.299982 0.136425 0.054 Uiso 1 1 calc R U . . .
C111 C 1.03243(14) 1.2375(2) 0.19359(9) 0.0475(6) Uani 1 1 d . . . . .
H111 H 0.980046 1.242782 0.199779 0.057 Uiso 1 1 calc R U . . .
C112 C 1.08992(14) 1.1956(2) 0.22277(8) 0.0434(6) Uani 1 1 d . . . . .
H112 H 1.076576 1.173934 0.248905 0.052 Uiso 1 1 calc R U . . .
C113 C 1.16759(13) 1.1846(2) 0.21450(7) 0.0343(5) Uani 1 1 d . . . . .
C114 C 1.14452(15) 1.3069(3) 0.10471(8) 0.0491(6) Uani 1 1 d . . . . .
H114 H 1.200224 1.286690 0.101937 0.059 Uiso 1 1 calc R U . . .
C115 C 1.0931(2) 1.2419(4) 0.07023(10) 0.0769(10) Uani 1 1 d . . . . .
H11A H 1.096187 1.153807 0.074567 0.115 Uiso 1 1 calc R U . . .
H11B H 1.111558 1.261923 0.044076 0.115 Uiso 1 1 calc R U . . .
H11C H 1.038857 1.268717 0.070084 0.115 Uiso 1 1 calc R U . . .
C116 C 1.1353(2) 1.4450(3) 0.10141(10) 0.0667(8) Uani 1 1 d . . . . .
H11D H 1.081212 1.467283 0.104367 0.100 Uiso 1 1 calc R U . . .
H11E H 1.148484 1.472108 0.074809 0.100 Uiso 1 1 calc R U . . .
H11F H 1.170383 1.484098 0.122954 0.100 Uiso 1 1 calc R U . . .
C117 C 1.23064(14) 1.1348(2) 0.24576(7) 0.0417(6) Uani 1 1 d . . . . .
H117 H 1.280247 1.178199 0.241871 0.050 Uiso 1 1 calc R U . . .
C118 C 1.2441(2) 0.9996(3) 0.23864(9) 0.0608(8) Uani 1 1 d . . . . .
H11G H 1.195662 0.954714 0.240965 0.091 Uiso 1 1 calc R U . . .
H11H H 1.285284 0.969537 0.259018 0.091 Uiso 1 1 calc R U . . .
H11I H 1.259847 0.987872 0.211375 0.091 Uiso 1 1 calc R U . . .
C119 C 1.21460(17) 1.1565(3) 0.28971(8) 0.0535(7) Uani 1 1 d . . . . .
H11J H 1.203852 1.242989 0.293604 0.080 Uiso 1 1 calc R U . . .
H11K H 1.260350 1.132153 0.308255 0.080 Uiso 1 1 calc R U . . .
H11L H 1.169314 1.108223 0.295437 0.080 Uiso 1 1 calc R U . . .
C120 C 1.43709(10) 1.10591(18) 0.11978(6) 0.0238(4) Uani 1 1 d . . . . .
C121 C 1.44002(11) 1.11449(19) 0.07771(6) 0.0257(4) Uani 1 1 d . . . . .
C122 C 1.50441(12) 1.0654(2) 0.06178(6) 0.0329(5) Uani 1 1 d . . . . .
H122 H 1.507658 1.070303 0.033351 0.040 Uiso 1 1 calc R U . . .
C123 C 1.56404(13) 1.0093(2) 0.08679(7) 0.0371(5) Uani 1 1 d . . . . .
H123 H 1.607725 0.976319 0.075465 0.045 Uiso 1 1 calc R U . . .
C124 C 1.55976(13) 1.0015(2) 0.12802(7) 0.0373(5) Uani 1 1 d . . . . .
H124 H 1.600739 0.962664 0.144870 0.045 Uiso 1 1 calc R U . . .
C125 C 1.49676(12) 1.0492(2) 0.14547(6) 0.0307(5) Uani 1 1 d . . . . .
C126 C 1.37606(12) 1.1797(2) 0.05031(6) 0.0323(5) Uani 1 1 d . . . . .
H126 H 1.325472 1.165944 0.061704 0.039 Uiso 1 1 calc R U . . .
C127 C 1.36702(15) 1.1334(3) 0.00657(7) 0.0447(6) Uani 1 1 d . . . . .
H12A H 1.320596 1.170179 -0.008440 0.067 Uiso 1 1 calc R U . . .
H12B H 1.361342 1.044721 0.006500 0.067 Uiso 1 1 calc R U . . .
H12C H 1.413323 1.155668 -0.006451 0.067 Uiso 1 1 calc R U . . .
C128 C 1.39147(19) 1.3162(2) 0.05031(9) 0.0562(7) Uani 1 1 d . . . . .
H12D H 1.396394 1.346686 0.078316 0.084 Uiso 1 1 calc R U . . .
H12E H 1.347966 1.357467 0.034248 0.084 Uiso 1 1 calc R U . . .
H12F H 1.439949 1.332195 0.038367 0.084 Uiso 1 1 calc R U . . .
C129 C 1.49344(14) 1.0379(3) 0.19112(6) 0.0407(6) Uani 1 1 d . . . . .
H129 H 1.445717 1.081648 0.197890 0.049 Uiso 1 1 calc R U . . .
C130 C 1.4866(3) 0.9066(4) 0.20360(11) 0.1039(16) Uani 1 1 d . . . . .
H13A H 1.437998 0.872208 0.190108 0.156 Uiso 1 1 calc R U . . .
H13B H 1.486368 0.901830 0.233160 0.156 Uiso 1 1 calc R U . . .
H13C H 1.531133 0.860509 0.195627 0.156 Uiso 1 1 calc R U . . .
C131 C 1.56394(18) 1.0980(5) 0.21463(9) 0.0853(13) Uani 1 1 d . . . . .
H13D H 1.611693 1.058356 0.207828 0.128 Uiso 1 1 calc R U . . .
H13E H 1.560524 1.090147 0.243876 0.128 Uiso 1 1 calc R U . . .
H13F H 1.565103 1.184362 0.207349 0.128 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 C1 1.661(3) . ?
P1 B1 1.916(2) . ?
N1 C1 1.201(3) . ?
N1 C2 1.477(3) . ?
C2 C4 1.465(5) . ?
C2 C5 1.478(6) . ?
C2 C3 1.486(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B1 N3 1.426(3) . ?
B1 N2 1.432(3) . ?
N2 C6 1.394(3) . ?
N2 C8 1.435(2) . ?
N3 C7 1.396(3) . ?
N3 C20 1.432(3) . ?
C6 C7 1.339(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.399(3) . ?
C8 C9 1.406(3) . ?
C9 C10 1.396(3) . ?
C9 C14 1.519(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 C17 1.517(3) . ?
C14 C15 1.523(4) . ?
C14 C16 1.532(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.523(4) . ?
C17 C18 1.536(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.399(3) . ?
C20 C25 1.400(3) . ?
C21 C22 1.395(3) . ?
C21 C26 1.519(3) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C29 1.539(4) . ?
C26 C28 1.507(4) . ?
C26 C27 1.519(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.466(5) . ?
C29 C31 1.529(6) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P101 C101 1.667(2) . ?
P101 B101 1.915(2) . ?
N101 C101 1.192(3) . ?
N101 C102 1.488(3) . ?
C102 C105 1.474(5) . ?
C102 C103 1.498(5) . ?
C102 C104 1.511(5) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
B101 N103 1.431(3) . ?
B101 N102 1.432(3) . ?
N102 C106 1.397(3) . ?
N102 C108 1.437(2) . ?
N103 C107 1.397(3) . ?
N103 C120 1.435(2) . ?
C106 C107 1.337(3) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 C109 1.398(3) . ?
C108 C113 1.405(3) . ?
C109 C110 1.405(3) . ?
C109 C114 1.512(3) . ?
C110 C111 1.362(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.382(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.402(3) . ?
C112 H112 0.9500 . ?
C113 C117 1.515(3) . ?
C114 C116 1.529(5) . ?
C114 C115 1.539(4) . ?
C114 H114 1.0000 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 C118 1.526(4) . ?
C117 C119 1.529(3) . ?
C117 H117 1.0000 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 C121 1.402(3) . ?
C120 C125 1.404(3) . ?
C121 C122 1.391(3) . ?
C121 C126 1.525(3) . ?
C122 C123 1.389(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.377(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(3) . ?
C124 H124 0.9500 . ?
C125 C129 1.523(3) . ?
C126 C128 1.524(4) . ?
C126 C127 1.525(3) . ?
C126 H126 1.0000 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 C130 1.509(5) . ?
C129 C131 1.518(4) . ?
C129 H129 1.0000 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 103.32(11) . . ?
C1 N1 C2 136.4(3) . . ?
N1 C1 P1 166.0(2) . . ?
C4 C2 N1 109.0(3) . . ?
C4 C2 C5 111.9(5) . . ?
N1 C2 C5 108.0(3) . . ?
C4 C2 C3 113.5(5) . . ?
N1 C2 C3 105.6(3) . . ?
C5 C2 C3 108.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 B1 N2 104.82(17) . . ?
N3 B1 P1 136.00(16) . . ?
N2 B1 P1 119.17(15) . . ?
C6 N2 B1 108.39(16) . . ?
C6 N2 C8 122.53(17) . . ?
B1 N2 C8 128.38(17) . . ?
C7 N3 B1 108.06(17) . . ?
C7 N3 C20 120.93(17) . . ?
B1 N3 C20 130.88(18) . . ?
C7 C6 N2 108.98(19) . . ?
C7 C6 H6 125.5 . . ?
N2 C6 H6 125.5 . . ?
C6 C7 N3 109.74(18) . . ?
C6 C7 H7 125.1 . . ?
N3 C7 H7 125.1 . . ?
C13 C8 C9 121.92(18) . . ?
C13 C8 N2 118.89(18) . . ?
C9 C8 N2 119.19(18) . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C14 121.48(19) . . ?
C8 C9 C14 120.92(18) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 117.9(2) . . ?
C12 C13 C17 119.7(2) . . ?
C8 C13 C17 122.42(19) . . ?
C9 C14 C15 110.8(2) . . ?
C9 C14 C16 113.5(2) . . ?
C15 C14 C16 110.3(2) . . ?
C9 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 110.1(2) . . ?
C13 C17 C18 112.2(2) . . ?
C19 C17 C18 110.6(2) . . ?
C13 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 122.18(19) . . ?
C21 C20 N3 119.06(19) . . ?
C25 C20 N3 118.72(19) . . ?
C22 C21 C20 117.8(2) . . ?
C22 C21 C26 120.4(2) . . ?
C20 C21 C26 121.8(2) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 117.7(2) . . ?
C24 C25 C29 121.3(2) . . ?
C20 C25 C29 120.9(2) . . ?
C28 C26 C21 111.2(2) . . ?
C28 C26 C27 110.0(3) . . ?
C21 C26 C27 111.3(3) . . ?
C28 C26 H26 108.1 . . ?
C21 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 106.1(3) . . ?
C30 C29 C25 113.9(3) . . ?
C31 C29 C25 113.2(3) . . ?
C30 C29 H29 107.8 . . ?
C31 C29 H29 107.8 . . ?
C25 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C101 P101 B101 102.97(10) . . ?
C101 N101 C102 132.8(2) . . ?
N101 C101 P101 169.2(2) . . ?
C105 C102 N101 109.3(2) . . ?
C105 C102 C103 115.6(4) . . ?
N101 C102 C103 104.3(3) . . ?
C105 C102 C104 110.3(3) . . ?
N101 C102 C104 106.4(3) . . ?
C103 C102 C104 110.3(4) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
N103 B101 N102 104.92(17) . . ?
N103 B101 P101 136.23(16) . . ?
N102 B101 P101 118.82(15) . . ?
C106 N102 B101 108.33(16) . . ?
C106 N102 C108 122.49(17) . . ?
B101 N102 C108 128.86(17) . . ?
C107 N103 B101 107.75(16) . . ?
C107 N103 C120 119.95(16) . . ?
B101 N103 C120 132.09(17) . . ?
C107 C106 N102 109.00(18) . . ?
C107 C106 H106 125.5 . . ?
N102 C106 H106 125.5 . . ?
C106 C107 N103 110.00(18) . . ?
C106 C107 H107 125.0 . . ?
N103 C107 H107 125.0 . . ?
C109 C108 C113 122.07(19) . . ?
C109 C108 N102 118.49(19) . . ?
C113 C108 N102 119.43(19) . . ?
C108 C109 C110 118.0(2) . . ?
C108 C109 C114 122.8(2) . . ?
C110 C109 C114 119.2(2) . . ?
C111 C110 C109 120.8(2) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C110 C111 C112 120.8(2) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C111 C112 C113 121.2(2) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 H112 119.4 . . ?
C112 C113 C108 117.1(2) . . ?
C112 C113 C117 121.7(2) . . ?
C108 C113 C117 121.16(19) . . ?
C109 C114 C116 110.2(2) . . ?
C109 C114 C115 111.6(3) . . ?
C116 C114 C115 111.2(3) . . ?
C109 C114 H114 107.9 . . ?
C116 C114 H114 107.9 . . ?
C115 C114 H114 107.9 . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C113 C117 C118 110.8(2) . . ?
C113 C117 C119 113.6(2) . . ?
C118 C117 C119 110.2(2) . . ?
C113 C117 H117 107.3 . . ?
C118 C117 H117 107.3 . . ?
C119 C117 H117 107.3 . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C117 C119 H11L 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C121 C120 C125 121.64(17) . . ?
C121 C120 N103 119.62(17) . . ?
C125 C120 N103 118.69(17) . . ?
C122 C121 C120 118.06(18) . . ?
C122 C121 C126 120.76(18) . . ?
C120 C121 C126 121.14(17) . . ?
C123 C122 C121 121.01(19) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C124 C123 C122 119.92(19) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 121.4(2) . . ?
C123 C124 H124 119.3 . . ?
C125 C124 H124 119.3 . . ?
C124 C125 C120 118.01(19) . . ?
C124 C125 C129 120.04(19) . . ?
C120 C125 C129 121.95(18) . . ?
C128 C126 C121 110.39(18) . . ?
C128 C126 C127 109.1(2) . . ?
C121 C126 C127 113.39(18) . . ?
C128 C126 H126 107.9 . . ?
C121 C126 H126 107.9 . . ?
C127 C126 H126 107.9 . . ?
C126 C127 H12A 109.5 . . ?
C126 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C126 C128 H12D 109.5 . . ?
C126 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C126 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C130 C129 C131 111.0(3) . . ?
C130 C129 C125 111.2(2) . . ?
C131 C129 C125 110.8(2) . . ?
C130 C129 H129 107.9 . . ?
C131 C129 H129 107.9 . . ?
C125 C129 H129 107.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_DW369
_database_code_depnum_ccdc_archive 'CCDC 1963005'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 (PB[{N(2,6-iPr-C6H3)}2(CH)2])2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H72 B2 N4 P2'
_chemical_formula_sum            'C52 H72 B2 N4 P2'
_chemical_formula_weight         836.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0269(2)
_cell_length_b                   14.17790(10)
_cell_length_c                   14.8915(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.7460(10)
_cell_angle_gamma                90
_cell_volume                     2536.47(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19660
_cell_measurement_theta_min      3.8340
_cell_measurement_theta_max      76.4350

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            41427
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         76.478
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5310
_reflns_number_gt                4641
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0460P)²+0.8710P] 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         5310
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.01204(3) 0.47443(2) 0.06685(2) 0.03142(10) Uani 1 1 d . . . . .
B1 B -0.08256(11) 0.56300(10) 0.09648(9) 0.0262(3) Uani 1 1 d . . . . .
N1 N -0.05487(8) 0.65426(7) 0.13958(7) 0.0280(2) Uani 1 1 d . . . . .
N2 N -0.19633(8) 0.54868(7) 0.08246(7) 0.0278(2) Uani 1 1 d . . . . .
C1 C -0.14973(11) 0.69144(9) 0.14925(10) 0.0339(3) Uani 1 1 d . . . . .
H1 H -0.154080 0.751510 0.175829 0.041 Uiso 1 1 calc R U . . .
C2 C -0.23343(11) 0.62914(9) 0.11521(9) 0.0335(3) Uani 1 1 d . . . . .
H2 H -0.306368 0.638236 0.113600 0.040 Uiso 1 1 calc R U . . .
C3 C 0.05314(10) 0.69746(9) 0.18404(9) 0.0296(3) Uani 1 1 d . . . . .
C4 C 0.11717(11) 0.67739(10) 0.28208(9) 0.0352(3) Uani 1 1 d . . . . .
C5 C 0.22130(12) 0.72037(11) 0.32466(11) 0.0438(3) Uani 1 1 d . . . . .
H5 H 0.265379 0.709209 0.391459 0.053 Uiso 1 1 calc R U . . .
C6 C 0.26133(12) 0.77866(11) 0.27162(12) 0.0461(4) Uani 1 1 d . . . . .
H6 H 0.332884 0.806524 0.301608 0.055 Uiso 1 1 calc R U . . .
C7 C 0.19734(12) 0.79661(10) 0.17470(11) 0.0418(3) Uani 1 1 d . . . . .
H7 H 0.226047 0.836163 0.138422 0.050 Uiso 1 1 calc R U . . .
C8 C 0.09130(11) 0.75763(9) 0.12923(10) 0.0335(3) Uani 1 1 d . . . . .
C9 C 0.07744(12) 0.61025(11) 0.34128(10) 0.0419(3) Uani 1 1 d . . . . .
H9 H -0.003264 0.597398 0.302984 0.050 Uiso 1 1 calc R U . . .
C10 C 0.13844(15) 0.51701(12) 0.35700(13) 0.0538(4) Uani 1 1 d . . . . .
H10A H 0.218199 0.527551 0.393474 0.081 Uiso 1 1 calc R U . . .
H10B H 0.126709 0.488563 0.293803 0.081 Uiso 1 1 calc R U . . .
H10C H 0.109934 0.474535 0.393900 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0880(2) 0.65316(15) 0.43838(13) 0.0696(6) Uani 1 1 d . . . . .
H11A H 0.053481 0.610971 0.470806 0.104 Uiso 1 1 calc R U . . .
H11B H 0.050304 0.714470 0.426923 0.104 Uiso 1 1 calc R U . . .
H11C H 0.166825 0.661626 0.479786 0.104 Uiso 1 1 calc R U . . .
C12 C 0.01832(12) 0.78554(10) 0.02584(10) 0.0400(3) Uani 1 1 d . . . . .
H12 H -0.041868 0.737204 -0.000371 0.048 Uiso 1 1 calc R U . . .
C13 C 0.08070(17) 0.78954(16) -0.04164(13) 0.0675(5) Uani 1 1 d . . . . .
H13A H 0.133337 0.842336 -0.022800 0.101 Uiso 1 1 calc R U . . .
H13B H 0.027595 0.798460 -0.108830 0.101 Uiso 1 1 calc R U . . .
H13C H 0.121444 0.730407 -0.036857 0.101 Uiso 1 1 calc R U . . .
C14 C -0.03692(16) 0.88051(11) 0.02825(13) 0.0616(5) Uani 1 1 d . . . . .
H14A H -0.084051 0.874001 0.065660 0.092 Uiso 1 1 calc R U . . .
H14B H -0.082644 0.900191 -0.038392 0.092 Uiso 1 1 calc R U . . .
H14C H 0.020650 0.928024 0.059016 0.092 Uiso 1 1 calc R U . . .
C15 C -0.25910(10) 0.46252(9) 0.05729(9) 0.0305(3) Uani 1 1 d . . . . .
C16 C -0.24592(12) 0.39694(11) 0.13188(10) 0.0389(3) Uani 1 1 d . . . . .
C17 C -0.30705(13) 0.31358(12) 0.10677(12) 0.0488(4) Uani 1 1 d . . . . .
H17 H -0.301024 0.268707 0.155934 0.059 Uiso 1 1 calc R U . . .
C18 C -0.37621(14) 0.29527(12) 0.01150(12) 0.0501(4) Uani 1 1 d . . . . .
H18 H -0.416802 0.237814 -0.004375 0.060 Uiso 1 1 calc R U . . .
C19 C -0.38681(12) 0.35979(11) -0.06079(11) 0.0432(3) Uani 1 1 d . . . . .
H19 H -0.434692 0.346121 -0.126059 0.052 Uiso 1 1 calc R U . . .
C20 C -0.32840(11) 0.44481(9) -0.03973(10) 0.0334(3) Uani 1 1 d . . . . .
C21 C -0.16787(13) 0.41613(12) 0.23669(11) 0.0491(4) Uani 1 1 d . . . . .
H21 H -0.112459 0.464185 0.235003 0.059 Uiso 1 1 calc R U . . .
C22 C -0.10298(16) 0.32857(16) 0.28702(13) 0.0664(5) Uani 1 1 d . . . . .
H22A H -0.154672 0.281193 0.293151 0.100 Uiso 1 1 calc R U . . .
H22B H -0.049087 0.345617 0.351905 0.100 Uiso 1 1 calc R U . . .
H22C H -0.063509 0.302646 0.248336 0.100 Uiso 1 1 calc R U . . .
C23 C -0.23012(18) 0.45796(14) 0.29535(12) 0.0638(5) Uani 1 1 d . . . . .
H23A H -0.266819 0.516591 0.264542 0.096 Uiso 1 1 calc R U . . .
H23B H -0.177406 0.471306 0.361768 0.096 Uiso 1 1 calc R U . . .
H23C H -0.286181 0.412901 0.297479 0.096 Uiso 1 1 calc R U . . .
C24 C -0.34214(12) 0.51499(10) -0.12025(10) 0.0372(3) Uani 1 1 d . . . . .
H24 H -0.280170 0.561822 -0.094660 0.045 Uiso 1 1 calc R U . . .
C25 C -0.33429(16) 0.46842(12) -0.20955(11) 0.0522(4) Uani 1 1 d . . . . .
H25A H -0.264538 0.432857 -0.190154 0.078 Uiso 1 1 calc R U . . .
H25B H -0.335908 0.517011 -0.256887 0.078 Uiso 1 1 calc R U . . .
H25C H -0.397367 0.425446 -0.239064 0.078 Uiso 1 1 calc R U . . .
C26 C -0.45110(16) 0.56845(14) -0.14742(15) 0.0670(5) Uani 1 1 d . . . . .
H26A H -0.513495 0.524125 -0.172521 0.101 Uiso 1 1 calc R U . . .
H26B H -0.457192 0.615330 -0.197584 0.101 Uiso 1 1 calc R U . . .
H26C H -0.452876 0.600368 -0.089663 0.101 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 B1 1.9262(14) . ?
P1 P1 2.0262(6) 3_565 ?
B1 N1 1.4273(17) . ?
B1 N2 1.4291(16) . ?
N1 C1 1.4012(16) . ?
N1 C3 1.4397(15) . ?
N2 C2 1.3982(16) . ?
N2 C15 1.4367(16) . ?
C1 C2 1.3411(19) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C8 1.3980(19) . ?
C3 C4 1.4024(17) . ?
C4 C5 1.396(2) . ?
C4 C9 1.518(2) . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3960(18) . ?
C7 H7 0.9500 . ?
C8 C12 1.5163(18) . ?
C9 C10 1.513(2) . ?
C9 C11 1.525(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(2) . ?
C12 C14 1.534(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.3988(18) . ?
C15 C16 1.4073(18) . ?
C16 C17 1.393(2) . ?
C16 C21 1.522(2) . ?
C17 C18 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3950(19) . ?
C19 H19 0.9500 . ?
C20 C24 1.5145(19) . ?
C21 C23 1.523(3) . ?
C21 C22 1.526(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.519(2) . ?
C24 C25 1.523(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 P1 P1 97.02(4) . 3_565 ?
N1 B1 N2 105.19(10) . . ?
N1 B1 P1 128.40(9) . . ?
N2 B1 P1 126.38(10) . . ?
C1 N1 B1 107.92(10) . . ?
C1 N1 C3 122.45(10) . . ?
B1 N1 C3 128.65(10) . . ?
C2 N2 B1 108.17(10) . . ?
C2 N2 C15 123.10(10) . . ?
B1 N2 C15 127.76(10) . . ?
C2 C1 N1 109.50(11) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C1 C2 N2 109.22(11) . . ?
C1 C2 H2 125.4 . . ?
N2 C2 H2 125.4 . . ?
C8 C3 C4 121.93(12) . . ?
C8 C3 N1 119.74(11) . . ?
C4 C3 N1 118.33(11) . . ?
C5 C4 C3 117.82(13) . . ?
C5 C4 C9 119.98(12) . . ?
C3 C4 C9 122.19(12) . . ?
C6 C5 C4 121.22(13) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.99(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 121.17(14) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 117.84(12) . . ?
C7 C8 C12 120.24(13) . . ?
C3 C8 C12 121.81(11) . . ?
C10 C9 C4 111.16(12) . . ?
C10 C9 C11 110.64(13) . . ?
C4 C9 C11 112.00(14) . . ?
C10 C9 H9 107.6 . . ?
C4 C9 H9 107.6 . . ?
C11 C9 H9 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 113.32(13) . . ?
C8 C12 C14 108.73(12) . . ?
C13 C12 C14 111.02(15) . . ?
C8 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.99(12) . . ?
C20 C15 N2 119.80(11) . . ?
C16 C15 N2 118.19(11) . . ?
C17 C16 C15 117.77(13) . . ?
C17 C16 C21 120.85(13) . . ?
C15 C16 C21 121.38(13) . . ?
C18 C17 C16 120.93(14) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.44(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 121.11(14) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 117.74(13) . . ?
C19 C20 C24 120.16(12) . . ?
C15 C20 C24 122.10(12) . . ?
C16 C21 C23 111.41(14) . . ?
C16 C21 C22 112.46(15) . . ?
C23 C21 C22 110.60(14) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 110.54(13) . . ?
C20 C24 C25 112.29(12) . . ?
C26 C24 C25 110.79(14) . . ?
C20 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_DW357
_database_code_depnum_ccdc_archive 'CCDC 1963001'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [{(Mes)NC}P]B[{N(2,6-iPr-C6H3)}2(CH)2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H47 B N3 P'
_chemical_formula_sum            'C36 H47 B N3 P'
_chemical_formula_weight         563.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   18.9679(3)
_cell_length_b                   7.40540(10)
_cell_length_c                   25.1568(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.2900(10)
_cell_angle_gamma                90
_cell_volume                     3373.97(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12087
_cell_measurement_theta_min      2.4380
_cell_measurement_theta_max      76.4470

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.914
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            29145
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         76.577
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7067
_reflns_number_gt                6150
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0592P)²+1.4943P] 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         7067
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.24063(2) 0.56326(5) 0.46129(2) 0.03428(12) Uani 1 1 d . . . . .
C1 C 0.28132(8) 0.51711(19) 0.52858(6) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.30596(7) 0.51647(18) 0.57816(5) 0.0336(3) Uani 1 1 d . . . . .
C2 C 0.36948(9) 0.50543(19) 0.62410(6) 0.0305(3) Uani 1 1 d . . . . .
C3 C 0.43862(9) 0.4677(2) 0.61710(6) 0.0315(3) Uani 1 1 d . . . . .
C4 C 0.49976(9) 0.4691(2) 0.66449(7) 0.0391(4) Uani 1 1 d . . . . .
H4 H 0.547167 0.444056 0.660747 0.047 Uiso 1 1 calc R U . . .
C5 C 0.49343(11) 0.5061(2) 0.71704(7) 0.0440(4) Uani 1 1 d . . . . .
C6 C 0.42404(11) 0.5392(2) 0.72216(7) 0.0439(4) Uani 1 1 d . . . . .
H6 H 0.419274 0.561698 0.758114 0.053 Uiso 1 1 calc R U . . .
C7 C 0.36100(10) 0.5407(2) 0.67655(7) 0.0362(3) Uani 1 1 d . . . . .
C8 C 0.44643(9) 0.4311(2) 0.56048(7) 0.0375(4) Uani 1 1 d . . . . .
H8A H 0.498633 0.412179 0.563564 0.056 Uiso 1 1 calc R U . . .
H8B H 0.427550 0.534379 0.536058 0.056 Uiso 1 1 calc R U . . .
H8C H 0.418209 0.322683 0.544836 0.056 Uiso 1 1 calc R U . . .
C9 C 0.56067(13) 0.5140(3) 0.76761(9) 0.0657(7) Uani 1 1 d . . . . .
H9A H 0.578744 0.638617 0.773483 0.099 Uiso 1 1 calc R U . . .
H9B H 0.599416 0.436006 0.761743 0.099 Uiso 1 1 calc R U . . .
H9C H 0.547439 0.472624 0.800398 0.099 Uiso 1 1 calc R U . . .
C10 C 0.28698(12) 0.5863(3) 0.68309(8) 0.0493(4) Uani 1 1 d . . . . .
H10A H 0.290479 0.588621 0.722746 0.074 Uiso 1 1 calc R U . . .
H10B H 0.250856 0.494887 0.664150 0.074 Uiso 1 1 calc R U . . .
H10C H 0.271238 0.705047 0.666663 0.074 Uiso 1 1 calc R U . . .
B1 B 0.19923(8) 0.3343(2) 0.43350(6) 0.0216(3) Uani 1 1 d . . . . .
N3 N 0.21747(6) 0.14951(15) 0.44696(5) 0.0229(2) Uani 1 1 d . . . . .
N2 N 0.13703(6) 0.32840(15) 0.38425(5) 0.0230(2) Uani 1 1 d . . . . .
C12 C 0.16774(8) 0.04111(19) 0.40715(6) 0.0277(3) Uani 1 1 d . . . . .
H12 H 0.167657 -0.087166 0.406655 0.033 Uiso 1 1 calc R U . . .
C11 C 0.12043(8) 0.14727(19) 0.36998(6) 0.0272(3) Uani 1 1 d . . . . .
H11 H 0.081753 0.106054 0.338871 0.033 Uiso 1 1 calc R U . . .
C25 C 0.28002(7) 0.07250(17) 0.48782(6) 0.0230(3) Uani 1 1 d . . . . .
C26 C 0.34169(8) 0.02193(19) 0.47145(6) 0.0266(3) Uani 1 1 d . . . . .
C27 C 0.40185(8) -0.0541(2) 0.51162(7) 0.0322(3) Uani 1 1 d . . . . .
H27 H 0.444112 -0.090774 0.501490 0.039 Uiso 1 1 calc R U . . .
C28 C 0.40061(8) -0.0766(2) 0.56582(7) 0.0354(4) Uani 1 1 d . . . . .
H28 H 0.442153 -0.127104 0.592751 0.043 Uiso 1 1 calc R U . . .
C29 C 0.33938(9) -0.0261(2) 0.58100(6) 0.0331(3) Uani 1 1 d . . . . .
H29 H 0.339376 -0.042180 0.618468 0.040 Uiso 1 1 calc R U . . .
C30 C 0.27738(8) 0.04819(18) 0.54251(6) 0.0263(3) Uani 1 1 d . . . . .
C31 C 0.34520(8) 0.0532(2) 0.41269(7) 0.0341(3) Uani 1 1 d . . . . .
H31 H 0.293423 0.060341 0.387442 0.041 Uiso 1 1 calc R U . . .
C32 C 0.38328(10) 0.2327(2) 0.40898(8) 0.0436(4) Uani 1 1 d . . . . .
H32A H 0.356447 0.331147 0.420406 0.065 Uiso 1 1 calc R U . . .
H32B H 0.383643 0.252650 0.370558 0.065 Uiso 1 1 calc R U . . .
H32C H 0.434154 0.229260 0.433617 0.065 Uiso 1 1 calc R U . . .
C33 C 0.38439(12) -0.1009(3) 0.39202(9) 0.0515(5) Uani 1 1 d . . . . .
H33A H 0.437293 -0.097701 0.411994 0.077 Uiso 1 1 calc R U . . .
H33B H 0.377154 -0.086631 0.352023 0.077 Uiso 1 1 calc R U . . .
H33C H 0.363736 -0.216915 0.398842 0.077 Uiso 1 1 calc R U . . .
C34 C 0.20855(9) 0.0957(2) 0.55842(6) 0.0327(3) Uani 1 1 d . . . . .
H34 H 0.187876 0.209795 0.538578 0.039 Uiso 1 1 calc R U . . .
C35 C 0.22371(12) 0.1284(3) 0.62073(7) 0.0480(4) Uani 1 1 d . . . . .
H35A H 0.234799 0.013221 0.640647 0.072 Uiso 1 1 calc R U . . .
H35B H 0.180110 0.182937 0.627530 0.072 Uiso 1 1 calc R U . . .
H35C H 0.265963 0.210072 0.634009 0.072 Uiso 1 1 calc R U . . .
C36 C 0.15018(11) -0.0515(3) 0.53912(9) 0.0505(5) Uani 1 1 d . . . . .
H36A H 0.137045 -0.063816 0.498558 0.076 Uiso 1 1 calc R U . . .
H36B H 0.106139 -0.018886 0.549743 0.076 Uiso 1 1 calc R U . . .
H36C H 0.169891 -0.166419 0.556667 0.076 Uiso 1 1 calc R U . . .
C13 C 0.10341(8) 0.47413(19) 0.34834(6) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.13504(10) 0.5268(3) 0.30706(7) 0.0478(5) Uani 1 1 d . . . . .
C15 C 0.10049(15) 0.6661(4) 0.27149(9) 0.0792(9) Uani 1 1 d . . . . .
H15 H 0.120290 0.703429 0.242732 0.095 Uiso 1 1 calc R U . . .
C16 C 0.03905(18) 0.7502(3) 0.27692(11) 0.0873(11) Uani 1 1 d . . . . .
H16 H 0.015774 0.842636 0.251595 0.105 Uiso 1 1 calc R U . . .
C17 C 0.01109(14) 0.7007(3) 0.31902(10) 0.0724(8) Uani 1 1 d . . . . .
H17 H -0.030532 0.763560 0.323327 0.087 Uiso 1 1 calc R U . . .
C18 C 0.04181(10) 0.5606(2) 0.35595(7) 0.0442(4) Uani 1 1 d . . . . .
C19 C 0.20431(11) 0.4356(5) 0.30155(9) 0.0736(9) Uani 1 1 d . . . . .
H19 H 0.230010 0.379905 0.338441 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2580(2) 0.5674(8) 0.28835(16) 0.151(2) Uani 1 1 d . . . . .
H20A H 0.236876 0.614260 0.250507 0.227 Uiso 1 1 calc R U . . .
H20B H 0.304583 0.505454 0.291076 0.227 Uiso 1 1 calc R U . . .
H20C H 0.267192 0.667748 0.314942 0.227 Uiso 1 1 calc R U . . .
C21 C 0.18681(17) 0.2839(6) 0.25882(13) 0.1047(12) Uani 1 1 d . . . . .
H21A H 0.163113 0.334233 0.221772 0.157 Uiso 1 1 calc R U . . .
H21B H 0.153406 0.197176 0.268281 0.157 Uiso 1 1 calc R U . . .
H21C H 0.232632 0.222675 0.258881 0.157 Uiso 1 1 calc R U . . .
C22 C 0.00967(11) 0.5078(4) 0.40153(9) 0.0640(7) Uani 1 1 d . . . . .
H22 H 0.046521 0.430890 0.428845 0.077 Uiso 1 1 calc R U . . .
C23 C -0.00667(18) 0.6733(6) 0.43238(16) 0.1241(16) Uani 1 1 d . . . . .
H23A H 0.039057 0.741167 0.448538 0.186 Uiso 1 1 calc R U . . .
H23B H -0.026822 0.634050 0.462116 0.186 Uiso 1 1 calc R U . . .
H23C H -0.042691 0.750629 0.406229 0.186 Uiso 1 1 calc R U . . .
C24 C -0.0598(2) 0.3991(5) 0.37838(14) 0.1018(11) Uani 1 1 d . . . . .
H24A H -0.094057 0.465854 0.347842 0.153 Uiso 1 1 calc R U . . .
H24B H -0.082968 0.377244 0.407796 0.153 Uiso 1 1 calc R U . . .
H24C H -0.047555 0.283295 0.364429 0.153 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 C1 1.6737(16) . ?
P1 B1 1.9116(15) . ?
C1 N1 1.195(2) . ?
N1 C2 1.4023(18) . ?
C2 C7 1.400(2) . ?
C2 C3 1.402(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.500(2) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 C9 1.511(2) . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C10 1.500(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B1 N3 1.4273(18) . ?
B1 N2 1.4352(17) . ?
N3 C12 1.4055(17) . ?
N3 C25 1.4368(16) . ?
N2 C11 1.4000(17) . ?
N2 C13 1.4301(17) . ?
C12 C11 1.341(2) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C25 C26 1.402(2) . ?
C25 C30 1.403(2) . ?
C26 C27 1.3982(19) . ?
C26 C31 1.517(2) . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3952(19) . ?
C29 H29 0.9500 . ?
C30 C34 1.516(2) . ?
C31 C32 1.529(2) . ?
C31 C33 1.534(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.527(2) . ?
C34 C36 1.527(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 C18 1.394(2) . ?
C13 C14 1.400(2) . ?
C14 C15 1.395(3) . ?
C14 C19 1.520(3) . ?
C15 C16 1.363(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.502(3) . ?
C19 C20 1.517(4) . ?
C19 C21 1.522(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.506(4) . ?
C22 C23 1.530(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 101.81(7) . . ?
N1 C1 P1 167.50(13) . . ?
C1 N1 C2 146.54(16) . . ?
C7 C2 N1 117.03(15) . . ?
C7 C2 C3 121.95(14) . . ?
N1 C2 C3 120.97(14) . . ?
C4 C3 C2 117.53(15) . . ?
C4 C3 C8 121.44(16) . . ?
C2 C3 C8 121.02(14) . . ?
C5 C4 C3 122.00(17) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 118.52(15) . . ?
C6 C5 C9 120.22(18) . . ?
C4 C5 C9 121.2(2) . . ?
C5 C6 C7 122.28(17) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.70(17) . . ?
C6 C7 C10 121.00(16) . . ?
C2 C7 C10 121.26(15) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 B1 N2 104.76(11) . . ?
N3 B1 P1 136.00(10) . . ?
N2 B1 P1 119.05(10) . . ?
C12 N3 B1 108.33(11) . . ?
C12 N3 C25 121.31(11) . . ?
B1 N3 C25 129.84(11) . . ?
C11 N2 C13 122.47(11) . . ?
C11 N2 B1 108.36(11) . . ?
C13 N2 B1 128.34(11) . . ?
C11 C12 N3 109.29(12) . . ?
C11 C12 H12 125.4 . . ?
N3 C12 H12 125.4 . . ?
C12 C11 N2 109.26(12) . . ?
C12 C11 H11 125.4 . . ?
N2 C11 H11 125.4 . . ?
C26 C25 C30 122.00(12) . . ?
C26 C25 N3 118.66(12) . . ?
C30 C25 N3 119.33(12) . . ?
C27 C26 C25 117.93(14) . . ?
C27 C26 C31 120.18(14) . . ?
C25 C26 C31 121.85(12) . . ?
C28 C27 C26 120.83(14) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.28(13) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.37(15) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 117.57(14) . . ?
C29 C30 C34 121.50(14) . . ?
C25 C30 C34 120.90(12) . . ?
C26 C31 C32 110.50(14) . . ?
C26 C31 C33 112.50(14) . . ?
C32 C31 C33 109.93(15) . . ?
C26 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 113.18(13) . . ?
C30 C34 C36 110.49(13) . . ?
C35 C34 C36 109.71(15) . . ?
C30 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C13 C14 122.36(16) . . ?
C18 C13 N2 119.62(14) . . ?
C14 C13 N2 118.01(15) . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 C19 121.6(2) . . ?
C13 C14 C19 121.10(16) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.67(18) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 116.7(2) . . ?
C13 C18 C22 122.17(16) . . ?
C17 C18 C22 121.1(2) . . ?
C20 C19 C14 112.9(3) . . ?
C20 C19 C21 109.9(3) . . ?
C14 C19 C21 112.28(19) . . ?
C20 C19 H19 107.2 . . ?
C14 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.54(19) . . ?
C18 C22 C23 111.6(3) . . ?
C24 C22 C23 109.8(2) . . ?
C18 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.042

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

data_DW372C
_database_code_depnum_ccdc_archive 'CCDC 1963006'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[(Me2IPr)C(O)CPB[{N(2,6-iPr-C6H3)}2(CH)2]PoB[{N(2,6-iPr-C6H3)}2(CH)2]*1.5hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H92 B2 N6 O2 P2, 1.5(C6 H14)'
_chemical_formula_sum            'C74 H113 B2 N6 O2 P2'
_chemical_formula_weight         1202.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   14.0563(4)
_cell_length_b                   14.7947(4)
_cell_length_c                   20.1864(5)
_cell_angle_alpha                73.781(2)
_cell_angle_beta                 76.257(2)
_cell_angle_gamma                67.558(2)
_cell_volume                     3684.82(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24760
_cell_measurement_theta_min      3.3020
_cell_measurement_theta_max      76.4960

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             1310
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            59780
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         76.678
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15378
_reflns_number_gt                12676
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0756P)²+1.7565P] 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         15378
_refine_ls_number_parameters     797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.82725(3) 0.12982(3) 0.22559(2) 0.02742(10) Uani 1 1 d . . . . .
P2 P 0.68742(3) 0.17362(3) 0.17376(2) 0.02476(10) Uani 1 1 d . . . . .
O2 O 0.66136(9) 0.06671(9) 0.19060(6) 0.0280(2) Uani 1 1 d . . . . .
B1 B 0.81223(14) 0.23705(14) 0.26709(9) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.78410(11) 0.34387(10) 0.24641(7) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.82717(12) 0.21534(11) 0.33876(7) 0.0291(3) Uani 1 1 d . . . . .
B2 B 0.58433(15) 0.04284(14) 0.24026(9) 0.0255(4) Uani 1 1 d . . . . .
N3 N 0.48352(11) 0.10404(10) 0.26834(7) 0.0272(3) Uani 1 1 d . . . . .
N4 N 0.59331(12) -0.05832(10) 0.27508(8) 0.0305(3) Uani 1 1 d . . . . .
N5 N 0.79787(12) 0.23348(12) -0.02526(7) 0.0324(3) Uani 1 1 d . . . . .
N6 N 0.80346(12) 0.07908(11) 0.00653(7) 0.0313(3) Uani 1 1 d . . . . .
C1 C 0.87502(13) 0.16091(13) 0.12922(9) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.95783(10) 0.17485(12) 0.09997(7) 0.0422(3) Uani 1 1 d . . . . .
C2 C 0.79182(13) 0.15959(12) 0.10256(8) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.78153(16) 0.38073(14) 0.30396(10) 0.0366(4) Uani 1 1 d . . . . .
H3 H 0.764199 0.449296 0.304260 0.044 Uiso 1 1 calc R U . . .
C4 C 0.80722(16) 0.30460(15) 0.35844(10) 0.0383(4) Uani 1 1 d . . . . .
H4 H 0.811189 0.310572 0.403279 0.046 Uiso 1 1 calc R U . . .
C5 C 0.77863(13) 0.41148(12) 0.17914(9) 0.0273(3) Uani 1 1 d . . . . .
C6 C 0.87079(14) 0.42683(13) 0.14069(9) 0.0317(4) Uani 1 1 d . . . . .
C7 C 0.86270(15) 0.50283(14) 0.08103(10) 0.0369(4) Uani 1 1 d . . . . .
H7 H 0.923777 0.515283 0.054727 0.044 Uiso 1 1 calc R U . . .
C8 C 0.76754(16) 0.56038(14) 0.05941(10) 0.0379(4) Uani 1 1 d . . . . .
H8 H 0.763086 0.613589 0.019592 0.045 Uiso 1 1 calc R U . . .
C9 C 0.67885(15) 0.54042(14) 0.09581(10) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.614032 0.578531 0.079525 0.043 Uiso 1 1 calc R U . . .
C10 C 0.68259(14) 0.46534(13) 0.15607(9) 0.0299(4) Uani 1 1 d . . . . .
C11 C 0.97602(14) 0.36499(15) 0.16353(11) 0.0424(5) Uani 1 1 d . . . . .
H11 H 0.970222 0.300953 0.194584 0.051 Uiso 1 1 calc R U . . .
C12 C 1.06173(17) 0.33838(18) 0.10221(14) 0.0561(6) Uani 1 1 d . . . . .
H12A H 1.040576 0.306326 0.074518 0.084 Uiso 1 1 calc R U . . .
H12B H 1.126226 0.292336 0.119937 0.084 Uiso 1 1 calc R U . . .
H12C H 1.073305 0.399426 0.072879 0.084 Uiso 1 1 calc R U . . .
C13 C 1.00647(17) 0.4178(2) 0.20583(13) 0.0572(6) Uani 1 1 d . . . . .
H13A H 1.012375 0.481235 0.176735 0.086 Uiso 1 1 calc R U . . .
H13B H 1.073486 0.375198 0.221409 0.086 Uiso 1 1 calc R U . . .
H13C H 0.953117 0.431000 0.246524 0.086 Uiso 1 1 calc R U . . .
C14 C 0.58341(14) 0.44572(14) 0.19489(11) 0.0385(4) Uani 1 1 d . . . . .
H14 H 0.603400 0.379918 0.228509 0.046 Uiso 1 1 calc R U . . .
C15 C 0.52165(19) 0.4387(2) 0.14448(15) 0.0625(7) Uani 1 1 d . . . . .
H15A H 0.496346 0.504110 0.113366 0.094 Uiso 1 1 calc R U . . .
H15B H 0.462328 0.418572 0.171075 0.094 Uiso 1 1 calc R U . . .
H15C H 0.566759 0.389095 0.116751 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5172(2) 0.5256(2) 0.23634(18) 0.0761(9) Uani 1 1 d . . . . .
H16A H 0.554268 0.521937 0.272984 0.114 Uiso 1 1 calc R U . . .
H16B H 0.451100 0.514709 0.257625 0.114 Uiso 1 1 calc R U . . .
H16C H 0.503569 0.591745 0.205154 0.114 Uiso 1 1 calc R U . . .
C17 C 0.87527(14) 0.11877(14) 0.38048(8) 0.0305(4) Uani 1 1 d . . . . .
C18 C 0.98372(15) 0.07452(17) 0.36710(9) 0.0400(4) Uani 1 1 d . . . . .
C19 C 1.02895(17) -0.02124(18) 0.40518(11) 0.0479(5) Uani 1 1 d . . . . .
H19 H 1.102175 -0.053230 0.396596 0.057 Uiso 1 1 calc R U . . .
C20 C 0.96949(19) -0.07048(16) 0.45509(12) 0.0488(5) Uani 1 1 d . . . . .
H20 H 1.001825 -0.135795 0.480536 0.059 Uiso 1 1 calc R U . . .
C21 C 0.86301(17) -0.02500(15) 0.46816(11) 0.0430(5) Uani 1 1 d . . . . .
H21 H 0.822723 -0.059467 0.502788 0.052 Uiso 1 1 calc R U . . .
C22 C 0.81359(15) 0.07061(14) 0.43141(9) 0.0339(4) Uani 1 1 d . . . . .
C23 C 1.05180(17) 0.1280(2) 0.31319(11) 0.0578(7) Uani 1 1 d . . . . .
H23 H 1.003220 0.193839 0.291771 0.069 Uiso 1 1 calc R U . . .
C24 C 1.1090(3) 0.0759(4) 0.25520(17) 0.1040(14) Uani 1 1 d . . . . .
H24A H 1.158385 0.010684 0.273425 0.156 Uiso 1 1 calc R U . . .
H24B H 1.146904 0.116309 0.220690 0.156 Uiso 1 1 calc R U . . .
H24C H 1.059530 0.066346 0.233095 0.156 Uiso 1 1 calc R U . . .
C25 C 1.1232(2) 0.1516(2) 0.34547(14) 0.0683(7) Uani 1 1 d . . . . .
H25A H 1.173638 0.089147 0.366534 0.102 Uiso 1 1 calc R U . . .
H25B H 1.082291 0.189693 0.381495 0.102 Uiso 1 1 calc R U . . .
H25C H 1.160234 0.191290 0.309416 0.102 Uiso 1 1 calc R U . . .
C26 C 0.69713(16) 0.12051(16) 0.44858(10) 0.0429(5) Uani 1 1 d . . . . .
H26 H 0.674843 0.180734 0.410570 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6357(2) 0.0534(2) 0.45224(16) 0.0659(8) Uani 1 1 d . . . . .
H27A H 0.647248 0.036796 0.406597 0.099 Uiso 1 1 calc R U . . .
H27B H 0.561411 0.088428 0.465187 0.099 Uiso 1 1 calc R U . . .
H27C H 0.658957 -0.008226 0.487280 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6723(2) 0.1567(2) 0.51691(13) 0.0643(7) Uani 1 1 d . . . . .
H28A H 0.691119 0.098857 0.555474 0.096 Uiso 1 1 calc R U . . .
H28B H 0.597767 0.194194 0.525677 0.096 Uiso 1 1 calc R U . . .
H28C H 0.712226 0.200029 0.513257 0.096 Uiso 1 1 calc R U . . .
C29 C 0.43869(15) 0.03919(13) 0.32014(9) 0.0344(4) Uani 1 1 d . . . . .
H29 H 0.372842 0.059742 0.348216 0.041 Uiso 1 1 calc R U . . .
C30 C 0.50258(15) -0.05502(14) 0.32366(10) 0.0371(4) Uani 1 1 d . . . . .
H30 H 0.488840 -0.111688 0.354489 0.045 Uiso 1 1 calc R U . . .
C31 C 0.41851(13) 0.20501(12) 0.24530(9) 0.0277(3) Uani 1 1 d . . . . .
C32 C 0.39153(13) 0.23602(13) 0.17756(9) 0.0300(4) Uani 1 1 d . . . . .
C33 C 0.31835(14) 0.33082(14) 0.16005(10) 0.0357(4) Uani 1 1 d . . . . .
H33 H 0.299073 0.353179 0.114660 0.043 Uiso 1 1 calc R U . . .
C34 C 0.27319(14) 0.39303(14) 0.20714(11) 0.0383(4) Uani 1 1 d . . . . .
H34 H 0.221995 0.456509 0.194476 0.046 Uiso 1 1 calc R U . . .
C35 C 0.30248(14) 0.36288(14) 0.27243(10) 0.0362(4) Uani 1 1 d . . . . .
H35 H 0.272385 0.406745 0.304099 0.043 Uiso 1 1 calc R U . . .
C36 C 0.37563(14) 0.26902(13) 0.29291(9) 0.0316(4) Uani 1 1 d . . . . .
C37 C 0.43711(15) 0.17087(15) 0.12339(10) 0.0352(4) Uani 1 1 d . . . . .
H37 H 0.490916 0.108340 0.143906 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4917(2) 0.2220(2) 0.05696(11) 0.0534(6) Uani 1 1 d . . . . .
H38A H 0.440187 0.281649 0.034038 0.080 Uiso 1 1 calc R U . . .
H38B H 0.526142 0.175545 0.025252 0.080 Uiso 1 1 calc R U . . .
H38C H 0.543612 0.241430 0.069083 0.080 Uiso 1 1 calc R U . . .
C39 C 0.35526(19) 0.1401(2) 0.10597(15) 0.0568(6) Uani 1 1 d . . . . .
H39A H 0.323982 0.104138 0.148622 0.085 Uiso 1 1 calc R U . . .
H39B H 0.388244 0.096461 0.072293 0.085 Uiso 1 1 calc R U . . .
H39C H 0.301080 0.199916 0.085814 0.085 Uiso 1 1 calc R U . . .
C40 C 0.40720(16) 0.24049(14) 0.36480(10) 0.0377(4) Uani 1 1 d . . . . .
H40 H 0.458896 0.171068 0.370430 0.045 Uiso 1 1 calc R U . . .
C41 C 0.45998(19) 0.30964(17) 0.37222(12) 0.0490(5) Uani 1 1 d . . . . .
H41A H 0.521567 0.306058 0.336570 0.074 Uiso 1 1 calc R U . . .
H41B H 0.480970 0.288658 0.418637 0.074 Uiso 1 1 calc R U . . .
H41C H 0.411222 0.378537 0.366205 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3146(2) 0.24010(19) 0.42284(11) 0.0550(6) Uani 1 1 d . . . . .
H42A H 0.265688 0.308551 0.421256 0.082 Uiso 1 1 calc R U . . .
H42B H 0.339433 0.213424 0.468200 0.082 Uiso 1 1 calc R U . . .
H42C H 0.279508 0.198060 0.416229 0.082 Uiso 1 1 calc R U . . .
C43 C 0.65981(15) -0.14865(13) 0.25194(9) 0.0330(4) Uani 1 1 d . . . . .
C44 C 0.61782(16) -0.19253(15) 0.21764(11) 0.0410(4) Uani 1 1 d . . . . .
C45 C 0.68202(19) -0.28195(16) 0.19772(13) 0.0514(5) Uani 1 1 d . . . . .
H45 H 0.654769 -0.314407 0.176177 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7842(2) -0.32405(16) 0.20871(13) 0.0539(6) Uani 1 1 d . . . . .
H46 H 0.826792 -0.384902 0.194509 0.065 Uiso 1 1 calc R U . . .
C47 C 0.82518(18) -0.27836(15) 0.24030(12) 0.0470(5) Uani 1 1 d . . . . .
H47 H 0.896326 -0.307487 0.246576 0.056 Uiso 1 1 calc R U . . .
C48 C 0.76365(15) -0.18986(13) 0.26322(10) 0.0353(4) Uani 1 1 d . . . . .
C49 C 0.50667(18) -0.14531(17) 0.20091(13) 0.0482(5) Uani 1 1 d . . . . .
H49 H 0.480496 -0.074148 0.205916 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5013(2) -0.1449(2) 0.12589(16) 0.0662(7) Uani 1 1 d . . . . .
H50A H 0.546386 -0.110071 0.093384 0.099 Uiso 1 1 calc R U . . .
H50B H 0.429430 -0.110422 0.116488 0.099 Uiso 1 1 calc R U . . .
H50C H 0.524660 -0.213912 0.119817 0.099 Uiso 1 1 calc R U . . .
C51 C 0.4332(2) -0.1972(2) 0.25167(17) 0.0675(7) Uani 1 1 d . . . . .
H51A H 0.362309 -0.162704 0.240331 0.101 Uiso 1 1 calc R U . . .
H51B H 0.434037 -0.194820 0.299553 0.101 Uiso 1 1 calc R U . . .
H51C H 0.456450 -0.267031 0.247431 0.101 Uiso 1 1 calc R U . . .
C52 C 0.80720(16) -0.14425(15) 0.30283(11) 0.0389(4) Uani 1 1 d . . . . .
H52 H 0.766700 -0.070993 0.295541 0.047 Uiso 1 1 calc R U . . .
C53 C 0.92169(18) -0.15573(19) 0.27819(15) 0.0571(6) Uani 1 1 d . . . . .
H53A H 0.964479 -0.226288 0.290635 0.086 Uiso 1 1 calc R U . . .
H53B H 0.941227 -0.115877 0.300633 0.086 Uiso 1 1 calc R U . . .
H53C H 0.932972 -0.132419 0.227447 0.086 Uiso 1 1 calc R U . . .
C54 C 0.7888(3) -0.1884(2) 0.38077(13) 0.0663(7) Uani 1 1 d . . . . .
H54A H 0.714079 -0.174807 0.396441 0.099 Uiso 1 1 calc R U . . .
H54B H 0.815198 -0.157853 0.406455 0.099 Uiso 1 1 calc R U . . .
H54C H 0.825349 -0.260807 0.389452 0.099 Uiso 1 1 calc R U . . .
C55 C 0.79542(13) 0.15877(13) 0.03039(8) 0.0277(3) Uani 1 1 d . . . . .
C56 C 0.80806(16) 0.20041(16) -0.08586(9) 0.0394(4) Uani 1 1 d . . . . .
C57 C 0.81217(15) 0.10416(16) -0.06594(10) 0.0381(4) Uani 1 1 d . . . . .
C58 C 0.8133(2) 0.2626(2) -0.15829(11) 0.0616(7) Uani 1 1 d . . . . .
H58A H 0.818177 0.223342 -0.191574 0.092 Uiso 1 1 calc R U . . .
H58B H 0.874748 0.283239 -0.168997 0.092 Uiso 1 1 calc R U . . .
H58C H 0.750497 0.322097 -0.161722 0.092 Uiso 1 1 calc R U . . .
C59 C 0.8271(2) 0.03357(19) -0.11105(12) 0.0529(6) Uani 1 1 d . . . . .
H59A H 0.842621 0.064864 -0.160096 0.079 Uiso 1 1 calc R U . . .
H59B H 0.763441 0.017581 -0.104088 0.079 Uiso 1 1 calc R U . . .
H59C H 0.885123 -0.027995 -0.098533 0.079 Uiso 1 1 calc R U . . .
C60 C 0.78768(16) 0.33417(14) -0.01829(9) 0.0367(4) Uani 1 1 d . . . . .
H60 H 0.781515 0.330861 0.032652 0.044 Uiso 1 1 calc R U . . .
C61 C 0.68779(18) 0.41188(16) -0.04199(12) 0.0499(5) Uani 1 1 d . . . . .
H61A H 0.692834 0.421801 -0.092613 0.075 Uiso 1 1 calc R U . . .
H61B H 0.676944 0.475239 -0.030011 0.075 Uiso 1 1 calc R U . . .
H61C H 0.629057 0.388808 -0.018673 0.075 Uiso 1 1 calc R U . . .
C62 C 0.88503(18) 0.36026(17) -0.05344(12) 0.0490(5) Uani 1 1 d . . . . .
H62A H 0.946048 0.307236 -0.035287 0.073 Uiso 1 1 calc R U . . .
H62B H 0.878902 0.423742 -0.043757 0.073 Uiso 1 1 calc R U . . .
H62C H 0.892851 0.366622 -0.103918 0.073 Uiso 1 1 calc R U . . .
C63 C 0.81151(15) -0.01971(14) 0.05472(10) 0.0343(4) Uani 1 1 d . . . . .
H63 H 0.787704 -0.006485 0.102958 0.041 Uiso 1 1 calc R U . . .
C64 C 0.7395(3) -0.0662(2) 0.04302(18) 0.0744(9) Uani 1 1 d . . . . .
H64A H 0.670061 -0.015805 0.039771 0.112 Uiso 1 1 calc R U . . .
H64B H 0.735223 -0.121991 0.082124 0.112 Uiso 1 1 calc R U . . .
H64C H 0.766646 -0.090766 -0.000420 0.112 Uiso 1 1 calc R U . . .
C65 C 0.92357(18) -0.08816(18) 0.05268(12) 0.0536(6) Uani 1 1 d . . . . .
H65A H 0.950874 -0.102314 0.005886 0.080 Uiso 1 1 calc R U . . .
H65B H 0.927573 -0.150909 0.086790 0.080 Uiso 1 1 calc R U . . .
H65C H 0.964936 -0.055669 0.064053 0.080 Uiso 1 1 calc R U . . .
C1S C 0.7549(5) 0.3249(5) 0.6431(3) 0.165(2) Uani 1 1 d . . . . .
H1S1 H 0.783434 0.305594 0.686735 0.247 Uiso 1 1 calc R U . . .
H1S2 H 0.687728 0.379122 0.646500 0.247 Uiso 1 1 calc R U . . .
H1S3 H 0.745053 0.267204 0.634559 0.247 Uiso 1 1 calc R U . . .
C2S C 0.8181(7) 0.3548(8) 0.5925(4) 0.262(6) Uani 1 1 d . . . . .
H2S1 H 0.825167 0.404291 0.613741 0.315 Uiso 1 1 calc R U . . .
H2S2 H 0.880859 0.295559 0.602140 0.315 Uiso 1 1 calc R U . . .
C3S C 0.8532(5) 0.3883(5) 0.5303(3) 0.158(2) Uani 1 1 d . . . . .
H3S1 H 0.792006 0.449304 0.520874 0.189 Uiso 1 1 calc R U . . .
H3S2 H 0.843885 0.340767 0.508302 0.189 Uiso 1 1 calc R U . . .
C4S C 0.9223(5) 0.4177(6) 0.4784(3) 0.172(3) Uani 1 1 d . . . . .
H4S1 H 0.937354 0.460347 0.501692 0.207 Uiso 1 1 calc R U . . .
H4S2 H 0.982061 0.354487 0.484190 0.207 Uiso 1 1 calc R U . . .
C5S C 0.9524(7) 0.4549(7) 0.4160(3) 0.218(4) Uani 1 1 d . . . . .
H5S1 H 0.891216 0.516535 0.408332 0.261 Uiso 1 1 calc R U . . .
H5S2 H 0.942677 0.409686 0.392136 0.261 Uiso 1 1 calc R U . . .
C6S C 1.0250(4) 0.4857(5) 0.3669(3) 0.149(2) Uani 1 1 d . . . . .
H6S1 H 0.999836 0.511324 0.321638 0.223 Uiso 1 1 calc R U . . .
H6S2 H 1.037297 0.538718 0.380126 0.223 Uiso 1 1 calc R U . . .
H6S3 H 1.090101 0.429078 0.363507 0.223 Uiso 1 1 calc R U . . .
C1T C 0.3707(3) 0.3592(2) 0.5892(2) 0.0932(12) Uani 1 1 d . . . . .
H1T1 H 0.337897 0.348178 0.637929 0.140 Uiso 1 1 calc R U . . .
H1T2 H 0.317540 0.383649 0.558506 0.140 Uiso 1 1 calc R U . . .
H1T3 H 0.422582 0.296095 0.579081 0.140 Uiso 1 1 calc R U . . .
C2T C 0.4215(3) 0.4332(3) 0.57719(17) 0.0845(10) Uani 1 1 d . . . . .
H2T1 H 0.472586 0.407928 0.610105 0.101 Uiso 1 1 calc R U . . .
H2T2 H 0.368027 0.495080 0.589625 0.101 Uiso 1 1 calc R U . . .
C3T C 0.4761(2) 0.4607(2) 0.50630(15) 0.0659(7) Uani 1 1 d . . . . .
H3T1 H 0.425885 0.483154 0.473068 0.079 Uiso 1 1 calc R U . . .
H3T2 H 0.531746 0.399384 0.494672 0.079 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 C1 1.8874(17) . ?
P1 B1 1.915(2) . ?
P1 P2 2.2369(6) . ?
P2 O2 1.6835(12) . ?
P2 C2 1.7872(16) . ?
O2 B2 1.371(2) . ?
B1 N1 1.436(2) . ?
B1 N2 1.440(2) . ?
N1 C3 1.403(2) . ?
N1 C5 1.443(2) . ?
N2 C4 1.392(2) . ?
N2 C17 1.438(2) . ?
B2 N4 1.435(2) . ?
B2 N3 1.440(2) . ?
N3 C29 1.414(2) . ?
N3 C31 1.433(2) . ?
N4 C30 1.406(2) . ?
N4 C43 1.437(2) . ?
N5 C55 1.342(2) . ?
N5 C56 1.398(2) . ?
N5 C60 1.485(2) . ?
N6 C55 1.351(2) . ?
N6 C57 1.393(2) . ?
N6 C63 1.492(2) . ?
C1 O1 1.239(2) . ?
C1 C2 1.407(2) . ?
C2 C55 1.449(2) . ?
C3 C4 1.340(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C10 1.394(2) . ?
C5 C6 1.407(2) . ?
C6 C7 1.392(2) . ?
C6 C11 1.514(3) . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(2) . ?
C11 C13 1.525(3) . ?
C11 C12 1.530(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.518(3) . ?
C14 C15 1.532(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.398(2) . ?
C17 C18 1.402(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.526(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.515(3) . ?
C23 C24 1.481(4) . ?
C23 C25 1.503(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(3) . ?
C26 C28 1.533(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.332(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.407(2) . ?
C31 C32 1.410(2) . ?
C32 C33 1.394(3) . ?
C32 C37 1.523(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(2) . ?
C35 H35 0.9500 . ?
C36 C40 1.517(3) . ?
C37 C39 1.529(3) . ?
C37 C38 1.532(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(3) . ?
C40 C42 1.531(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.398(3) . ?
C43 C44 1.410(3) . ?
C44 C45 1.393(3) . ?
C44 C49 1.526(3) . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(3) . ?
C47 H47 0.9500 . ?
C48 C52 1.523(3) . ?
C49 C50 1.532(4) . ?
C49 C51 1.539(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.525(3) . ?
C52 C54 1.527(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.349(3) . ?
C56 C58 1.497(3) . ?
C57 C59 1.496(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.517(3) . ?
C60 C62 1.521(3) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.511(3) . ?
C63 C64 1.512(3) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1S C2S 1.283(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.269(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.346(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.267(7) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.361(7) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1T C2T 1.461(5) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.481(4) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C3T 1.489(5) 2_666 ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 109.32(8) . . ?
C1 P1 P2 75.04(5) . . ?
B1 P1 P2 108.05(6) . . ?
O2 P2 C2 103.38(7) . . ?
O2 P2 P1 103.69(5) . . ?
C2 P2 P1 77.15(5) . . ?
B2 O2 P2 125.73(11) . . ?
N1 B1 N2 104.00(15) . . ?
N1 B1 P1 136.72(13) . . ?
N2 B1 P1 119.23(13) . . ?
C3 N1 B1 108.25(14) . . ?
C3 N1 C5 118.02(14) . . ?
B1 N1 C5 132.51(14) . . ?
C4 N2 C17 122.93(15) . . ?
C4 N2 B1 109.02(15) . . ?
C17 N2 B1 126.89(15) . . ?
O2 B2 N4 122.55(16) . . ?
O2 B2 N3 131.70(15) . . ?
N4 B2 N3 105.75(14) . . ?
C29 N3 C31 118.43(14) . . ?
C29 N3 B2 106.95(14) . . ?
C31 N3 B2 133.17(14) . . ?
C30 N4 B2 107.37(14) . . ?
C30 N4 C43 121.67(14) . . ?
B2 N4 C43 127.87(14) . . ?
C55 N5 C56 109.29(16) . . ?
C55 N5 C60 122.07(15) . . ?
C56 N5 C60 128.62(15) . . ?
C55 N6 C57 109.26(15) . . ?
C55 N6 C63 121.16(14) . . ?
C57 N6 C63 129.32(16) . . ?
O1 C1 C2 131.76(16) . . ?
O1 C1 P1 128.70(13) . . ?
C2 C1 P1 99.50(11) . . ?
C1 C2 C55 123.93(15) . . ?
C1 C2 P2 103.95(11) . . ?
C55 C2 P2 131.74(12) . . ?
C4 C3 N1 109.70(16) . . ?
C4 C3 H3 125.1 . . ?
N1 C3 H3 125.1 . . ?
C3 C4 N2 109.02(16) . . ?
C3 C4 H4 125.5 . . ?
N2 C4 H4 125.5 . . ?
C10 C5 C6 121.53(15) . . ?
C10 C5 N1 120.00(14) . . ?
C6 C5 N1 118.30(15) . . ?
C7 C6 C5 117.97(16) . . ?
C7 C6 C11 120.21(16) . . ?
C5 C6 C11 121.80(15) . . ?
C8 C7 C6 121.19(17) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.82(17) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 121.25(17) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 118.05(16) . . ?
C5 C10 C14 122.15(15) . . ?
C9 C10 C14 119.80(16) . . ?
C6 C11 C13 111.14(18) . . ?
C6 C11 C12 112.62(19) . . ?
C13 C11 C12 110.04(18) . . ?
C6 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 110.95(17) . . ?
C10 C14 C15 110.89(18) . . ?
C16 C14 C15 110.9(2) . . ?
C10 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.94(17) . . ?
C22 C17 N2 119.83(16) . . ?
C18 C17 N2 118.21(16) . . ?
C19 C18 C17 117.77(19) . . ?
C19 C18 C23 120.03(19) . . ?
C17 C18 C23 122.20(19) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 117.85(18) . . ?
C21 C22 C26 120.12(17) . . ?
C17 C22 C26 121.99(16) . . ?
C24 C23 C25 111.7(2) . . ?
C24 C23 C18 113.4(3) . . ?
C25 C23 C18 112.69(18) . . ?
C24 C23 H23 106.1 . . ?
C25 C23 H23 106.1 . . ?
C18 C23 H23 106.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.0(2) . . ?
C22 C26 C28 109.68(18) . . ?
C27 C26 C28 110.9(2) . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 109.82(15) . . ?
C30 C29 H29 125.1 . . ?
N3 C29 H29 125.1 . . ?
C29 C30 N4 110.04(15) . . ?
C29 C30 H30 125.0 . . ?
N4 C30 H30 125.0 . . ?
C36 C31 C32 121.04(16) . . ?
C36 C31 N3 119.08(15) . . ?
C32 C31 N3 119.66(15) . . ?
C33 C32 C31 117.86(17) . . ?
C33 C32 C37 118.79(16) . . ?
C31 C32 C37 123.35(16) . . ?
C34 C33 C32 121.58(18) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 119.91(17) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 121.16(18) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 118.39(17) . . ?
C35 C36 C40 119.05(17) . . ?
C31 C36 C40 122.55(16) . . ?
C32 C37 C39 112.15(16) . . ?
C32 C37 C38 111.59(17) . . ?
C39 C37 C38 110.55(18) . . ?
C32 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
C38 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 111.16(16) . . ?
C36 C40 C42 111.96(18) . . ?
C41 C40 C42 110.27(18) . . ?
C36 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 121.95(17) . . ?
C48 C43 N4 119.64(17) . . ?
C44 C43 N4 118.40(17) . . ?
C45 C44 C43 117.8(2) . . ?
C45 C44 C49 119.5(2) . . ?
C43 C44 C49 122.72(18) . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 117.58(19) . . ?
C43 C48 C52 121.57(16) . . ?
C47 C48 C52 120.74(18) . . ?
C44 C49 C50 112.2(2) . . ?
C44 C49 C51 112.2(2) . . ?
C50 C49 C51 109.3(2) . . ?
C44 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 114.13(18) . . ?
C48 C52 C54 109.36(17) . . ?
C53 C52 C54 110.7(2) . . ?
C48 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 N6 107.29(15) . . ?
N5 C55 C2 127.16(16) . . ?
N6 C55 C2 125.44(15) . . ?
C57 C56 N5 107.05(16) . . ?
C57 C56 C58 128.0(2) . . ?
N5 C56 C58 125.0(2) . . ?
C56 C57 N6 107.10(17) . . ?
C56 C57 C59 128.21(19) . . ?
N6 C57 C59 124.66(19) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5 C60 C61 110.82(17) . . ?
N5 C60 C62 111.46(17) . . ?
C61 C60 C62 114.11(17) . . ?
N5 C60 H60 106.7 . . ?
C61 C60 H60 106.7 . . ?
C62 C60 H60 106.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C65 110.79(15) . . ?
N6 C63 C64 112.52(18) . . ?
C65 C63 C64 113.6(2) . . ?
N6 C63 H63 106.5 . . ?
C65 C63 H63 106.5 . . ?
C64 C63 H63 106.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 158.0(9) . . ?
C3S C2S H2S1 96.8 . . ?
C1S C2S H2S1 96.8 . . ?
C3S C2S H2S2 96.8 . . ?
C1S C2S H2S2 96.8 . . ?
H2S1 C2S H2S2 103.5 . . ?
C2S C3S C4S 156.3(8) . . ?
C2S C3S H3S1 97.3 . . ?
C4S C3S H3S1 97.3 . . ?
C2S C3S H3S2 97.3 . . ?
C4S C3S H3S2 97.3 . . ?
H3S1 C3S H3S2 103.6 . . ?
C5S C4S C3S 154.0(7) . . ?
C5S C4S H4S1 98.0 . . ?
C3S C4S H4S1 98.0 . . ?
C5S C4S H4S2 98.0 . . ?
C3S C4S H4S2 98.0 . . ?
H4S1 C4S H4S2 103.7 . . ?
C4S C5S C6S 150.5(8) . . ?
C4S C5S H5S1 99.0 . . ?
C6S C5S H5S1 99.0 . . ?
C4S C5S H5S2 99.0 . . ?
C6S C5S H5S2 99.0 . . ?
H5S1 C5S H5S2 103.9 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1T C2T C3T 118.1(3) . . ?
C1T C2T H2T1 107.8 . . ?
C3T C2T H2T1 107.8 . . ?
C1T C2T H2T2 107.8 . . ?
C3T C2T H2T2 107.8 . . ?
H2T1 C2T H2T2 107.1 . . ?
C2T C3T C3T 117.8(3) . 2_666 ?
C2T C3T H3T1 107.8 . . ?
C3T C3T H3T1 107.8 2_666 . ?
C2T C3T H3T2 107.8 . . ?
C3T C3T H3T2 107.8 2_666 . ?
H3T1 C3T H3T2 107.2 . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.048

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

data_DW368
_database_code_depnum_ccdc_archive 'CCDC 1963004'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 (OCP)B[{N(2,6-iPr-C6H3)}2(CH)2]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 B N2 O P'
_chemical_formula_sum            'C27 H36 B N2 O P'
_chemical_formula_weight         446.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.39040(10)
_cell_length_b                   14.20380(10)
_cell_length_c                   20.3914(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.1770(10)
_cell_angle_gamma                90
_cell_volume                     2684.98(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11024
_cell_measurement_theta_min      3.8030
_cell_measurement_theta_max      76.1970

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.046
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            20355
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.809
_diffrn_reflns_theta_max         76.522
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5608
_reflns_number_gt                4928
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_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)+(0.0556P)²+0.7801P] 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         5608
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.017
_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_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 0.61585(4) 0.34351(3) 0.23274(2) 0.04465(12) Uani 1 1 d . . . . .
C1 C 0.55748(18) 0.35238(11) 0.15214(7) 0.0455(4) Uani 1 1 d . . . . .
O1 O 0.52849(18) 0.34851(10) 0.09512(6) 0.0821(5) Uani 1 1 d . . . . .
B1 B 0.50115(14) 0.44041(9) 0.26335(6) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.38930(10) 0.50013(7) 0.23169(5) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.51996(11) 0.46448(7) 0.33187(5) 0.0283(2) Uani 1 1 d . . . . .
C2 C 0.42050(14) 0.53508(9) 0.34006(6) 0.0349(3) Uani 1 1 d . . . . .
H2 H 0.409101 0.563301 0.381139 0.042 Uiso 1 1 calc R U . . .
C3 C 0.34362(14) 0.55667(9) 0.28064(6) 0.0348(3) Uani 1 1 d . . . . .
H3 H 0.269873 0.603002 0.273022 0.042 Uiso 1 1 calc R U . . .
C4 C 0.62136(13) 0.42685(9) 0.38556(6) 0.0291(2) Uani 1 1 d . . . . .
C5 C 0.76572(14) 0.45777(9) 0.39408(6) 0.0341(3) Uani 1 1 d . . . . .
C6 C 0.86095(15) 0.41973(11) 0.44662(7) 0.0449(3) Uani 1 1 d . . . . .
H6 H 0.958835 0.439527 0.453728 0.054 Uiso 1 1 calc R U . . .
C7 C 0.81605(18) 0.35376(12) 0.48865(8) 0.0523(4) Uani 1 1 d . . . . .
H7 H 0.882502 0.329438 0.524688 0.063 Uiso 1 1 calc R U . . .
C8 C 0.67504(18) 0.32314(12) 0.47842(7) 0.0498(4) Uani 1 1 d . . . . .
H8 H 0.645619 0.277093 0.507291 0.060 Uiso 1 1 calc R U . . .
C9 C 0.57483(14) 0.35849(10) 0.42653(6) 0.0366(3) Uani 1 1 d . . . . .
C10 C 0.81389(16) 0.53109(11) 0.34805(7) 0.0429(3) Uani 1 1 d . . . . .
H10 H 0.756352 0.520923 0.302953 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9739(2) 0.52285(17) 0.34125(11) 0.0726(6) Uani 1 1 d . . . . .
H11A H 1.033655 0.535774 0.384257 0.109 Uiso 1 1 calc R U . . .
H11B H 0.996543 0.568476 0.308349 0.109 Uiso 1 1 calc R U . . .
H11C H 0.993787 0.459047 0.326790 0.109 Uiso 1 1 calc R U . . .
C12 C 0.7806(2) 0.62979(12) 0.37012(10) 0.0642(5) Uani 1 1 d . . . . .
H12A H 0.678124 0.634182 0.373968 0.096 Uiso 1 1 calc R U . . .
H12B H 0.803062 0.675587 0.337303 0.096 Uiso 1 1 calc R U . . .
H12C H 0.839202 0.643230 0.413315 0.096 Uiso 1 1 calc R U . . .
C13 C 0.42253(15) 0.31902(11) 0.41386(7) 0.0436(3) Uani 1 1 d . . . . .
H13 H 0.366995 0.355046 0.376048 0.052 Uiso 1 1 calc R U . . .
C14 C 0.42567(19) 0.21604(13) 0.39268(11) 0.0665(5) Uani 1 1 d . . . . .
H14A H 0.470563 0.211205 0.352596 0.100 Uiso 1 1 calc R U . . .
H14B H 0.326897 0.191630 0.383367 0.100 Uiso 1 1 calc R U . . .
H14C H 0.481574 0.179177 0.428481 0.100 Uiso 1 1 calc R U . . .
C15 C 0.3456(2) 0.33145(18) 0.47384(10) 0.0734(6) Uani 1 1 d . . . . .
H15A H 0.397414 0.296444 0.511703 0.110 Uiso 1 1 calc R U . . .
H15B H 0.246741 0.307487 0.463113 0.110 Uiso 1 1 calc R U . . .
H15C H 0.343188 0.398412 0.485211 0.110 Uiso 1 1 calc R U . . .
C16 C 0.34621(12) 0.51415(8) 0.16183(6) 0.0281(2) Uani 1 1 d . . . . .
C17 C 0.42959(13) 0.57452(9) 0.12874(6) 0.0327(3) Uani 1 1 d . . . . .
C18 C 0.39546(16) 0.58056(11) 0.05987(7) 0.0425(3) Uani 1 1 d . . . . .
H18 H 0.450721 0.620216 0.036060 0.051 Uiso 1 1 calc R U . . .
C19 C 0.28208(18) 0.52947(11) 0.02586(7) 0.0473(4) Uani 1 1 d . . . . .
H19 H 0.261661 0.533039 -0.021221 0.057 Uiso 1 1 calc R U . . .
C20 C 0.19812(16) 0.47331(11) 0.05954(7) 0.0436(3) Uani 1 1 d . . . . .
H20 H 0.118717 0.440216 0.035375 0.052 Uiso 1 1 calc R U . . .
C21 C 0.22788(13) 0.46430(9) 0.12850(6) 0.0333(3) Uani 1 1 d . . . . .
C22 C 0.55035(14) 0.63394(10) 0.16636(7) 0.0403(3) Uani 1 1 d . . . . .
H22 H 0.566496 0.612031 0.213567 0.048 Uiso 1 1 calc R U . . .
C23 C 0.69190(18) 0.62255(17) 0.14009(12) 0.0756(6) Uani 1 1 d . . . . .
H23A H 0.718941 0.555858 0.141165 0.113 Uiso 1 1 calc R U . . .
H23B H 0.767410 0.658756 0.167889 0.113 Uiso 1 1 calc R U . . .
H23C H 0.680674 0.645672 0.094278 0.113 Uiso 1 1 calc R U . . .
C24 C 0.50598(19) 0.73696(12) 0.16630(10) 0.0605(5) Uani 1 1 d . . . . .
H24A H 0.486519 0.760141 0.120478 0.091 Uiso 1 1 calc R U . . .
H24B H 0.584083 0.773939 0.191672 0.091 Uiso 1 1 calc R U . . .
H24C H 0.418772 0.743154 0.186711 0.091 Uiso 1 1 calc R U . . .
C25 C 0.1423(16) 0.4026(9) 0.1634(8) 0.041(3) Uani 0.514(11) 1 d . . P A 1
H25 H 0.155363 0.424656 0.210570 0.050 Uiso 0.514(11) 1 calc R U P A 1
C26 C 0.1840(6) 0.2995(4) 0.1651(3) 0.0529(11) Uani 0.514(11) 1 d . . P A 1
H26A H 0.178107 0.275936 0.119534 0.079 Uiso 0.514(11) 1 calc R U P A 1
H26B H 0.117961 0.263509 0.188169 0.079 Uiso 0.514(11) 1 calc R U P A 1
H26C H 0.282882 0.292241 0.188560 0.079 Uiso 0.514(11) 1 calc R U P A 1
C27 C -0.0254(4) 0.4083(5) 0.1356(5) 0.077(2) Uani 0.514(11) 1 d . . P A 1
H27A H -0.055208 0.474382 0.131301 0.116 Uiso 0.514(11) 1 calc R U P A 1
H27B H -0.079476 0.376152 0.166341 0.116 Uiso 0.514(11) 1 calc R U P A 1
H27C H -0.044949 0.377733 0.091989 0.116 Uiso 0.514(11) 1 calc R U P A 1
C25A C 0.1287(17) 0.4044(8) 0.1687(9) 0.037(2) Uani 0.486(11) 1 d . . P A 2
H25A H 0.176804 0.401684 0.216041 0.044 Uiso 0.486(11) 1 calc R U P A 2
C26A C 0.1188(12) 0.3039(5) 0.1414(5) 0.082(2) Uani 0.486(11) 1 d . . P A 2
H26D H 0.070354 0.263675 0.170064 0.123 Uiso 0.486(11) 1 calc R U P A 2
H26E H 0.216061 0.279682 0.140180 0.123 Uiso 0.486(11) 1 calc R U P A 2
H26F H 0.063533 0.303887 0.096316 0.123 Uiso 0.486(11) 1 calc R U P A 2
C27A C -0.0103(5) 0.4510(6) 0.1668(3) 0.0642(16) Uani 0.486(11) 1 d . . P A 2
H27D H 0.004812 0.514110 0.186061 0.096 Uiso 0.486(11) 1 calc R U P A 2
H27E H -0.070527 0.414164 0.192336 0.096 Uiso 0.486(11) 1 calc R U P A 2
H27F H -0.058469 0.456111 0.120589 0.096 Uiso 0.486(11) 1 calc R U P A 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 C1 1.6523(15) . ?
P1 B1 1.9126(14) . ?
C1 O1 1.1526(18) . ?
B1 N1 1.4218(16) . ?
B1 N2 1.4224(16) . ?
N2 C3 1.4008(15) . ?
N2 C16 1.4314(14) . ?
N1 C2 1.3985(16) . ?
N1 C4 1.4347(15) . ?
C2 C3 1.3431(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.3957(17) . ?
C4 C5 1.4091(17) . ?
C5 C6 1.3906(19) . ?
C5 C10 1.5184(19) . ?
C6 C7 1.380(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3927(19) . ?
C8 H8 0.9500 . ?
C9 C13 1.5194(18) . ?
C10 C12 1.520(2) . ?
C10 C11 1.536(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.527(2) . ?
C13 C14 1.527(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.3990(17) . ?
C16 C17 1.4042(17) . ?
C17 C18 1.3925(18) . ?
C17 C22 1.5195(19) . ?
C18 C19 1.380(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3952(18) . ?
C20 H20 0.9500 . ?
C21 C25 1.450(15) . ?
C21 C25A 1.583(16) . ?
C22 C23 1.519(2) . ?
C22 C24 1.521(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(15) . ?
C25 C27 1.588(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A C27A 1.458(18) . ?
C25A C26A 1.530(14) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 98.92(6) . . ?
O1 C1 P1 170.91(13) . . ?
N1 B1 N2 105.64(10) . . ?
N1 B1 P1 120.37(9) . . ?
N2 B1 P1 133.98(9) . . ?
C3 N2 B1 107.84(10) . . ?
C3 N2 C16 124.01(10) . . ?
B1 N2 C16 127.29(10) . . ?
C2 N1 B1 108.01(10) . . ?
C2 N1 C4 123.41(10) . . ?
B1 N1 C4 128.58(10) . . ?
C3 C2 N1 109.22(11) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 109.29(11) . . ?
C2 C3 H3 125.4 . . ?
N2 C3 H3 125.4 . . ?
C9 C4 C5 121.99(11) . . ?
C9 C4 N1 118.88(11) . . ?
C5 C4 N1 119.10(11) . . ?
C6 C5 C4 117.50(12) . . ?
C6 C5 C10 121.63(12) . . ?
C4 C5 C10 120.87(12) . . ?
C7 C6 C5 121.30(13) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.11(13) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.18(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.87(12) . . ?
C8 C9 C13 119.98(13) . . ?
C4 C9 C13 122.07(12) . . ?
C5 C10 C12 110.73(12) . . ?
C5 C10 C11 113.33(15) . . ?
C12 C10 C11 110.33(14) . . ?
C5 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 111.97(13) . . ?
C9 C13 C14 109.96(13) . . ?
C15 C13 C14 111.74(15) . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.43(11) . . ?
C21 C16 N2 119.32(11) . . ?
C17 C16 N2 118.18(11) . . ?
C18 C17 C16 117.77(12) . . ?
C18 C17 C22 120.53(12) . . ?
C16 C17 C22 121.67(11) . . ?
C19 C18 C17 120.61(14) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.69(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.09(13) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.33(13) . . ?
C20 C21 C25 120.8(6) . . ?
C16 C21 C25 121.8(5) . . ?
C20 C21 C25A 122.1(6) . . ?
C16 C21 C25A 120.5(6) . . ?
C23 C22 C17 112.79(14) . . ?
C23 C22 C24 110.92(15) . . ?
C17 C22 C24 110.59(12) . . ?
C23 C22 H22 107.4 . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 115.7(12) . . ?
C21 C25 C27 112.9(8) . . ?
C26 C25 C27 107.1(8) . . ?
C21 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27A C25A C26A 114.3(9) . . ?
C27A C25A C21 109.9(8) . . ?
C26A C25A C21 108.7(12) . . ?
C27A C25A H25A 107.9 . . ?
C26A C25A H25A 107.9 . . ?
C21 C25A H25A 107.9 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.042

