# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_final_monoclinic_p21c_b
_database_code_depnum_ccdc_archive 'CCDC 2298431'
loop_
_audit_author_name
_audit_author_address
'Shi-Ming Chen'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         '4(C26 H38 B N5)'
_chemical_formula_sum            'C104 H152 B4 N20'
_chemical_formula_weight         1725.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.362(2)
_cell_length_b                   6.6968(11)
_cell_length_c                   39.001(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.397(11)
_cell_angle_gamma                90
_cell_volume                     2683.8(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8492
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8950.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_preparation       Metathesis
_exptl_crystal_recrystallization_method Cooling
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.669
_diffrn_reflns_theta_min         1.052
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4004
_reflns_number_total             5635
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+2.4812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9), C21(H21), C12(H12), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.71579(17) 0.6299(2) 0.39179(4) 0.0254(4) Uani 1 1 d . . . . .
N5 N 0.66509(18) 0.4398(3) 0.34283(4) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.73204(18) 0.2459(3) 0.39701(4) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.7706(2) 0.2444(3) 0.42839(5) 0.0362(5) Uani 1 1 d . . . . .
C3 C 0.7645(2) 0.6931(3) 0.42615(5) 0.0235(4) Uani 1 1 d . . . . .
C15 C 0.6185(2) 0.2851(3) 0.31926(5) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.8986(2) 0.7109(3) 0.43578(5) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.8051(3) 0.2229(3) 0.45673(6) 0.0615(7) Uani 1 1 d . . . . .
C20 C 0.4884(2) 0.2229(3) 0.31722(5) 0.0286(5) Uani 1 1 d . . . . .
C4 C 0.6756(2) 0.7261(3) 0.44967(5) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.7028(2) 0.2029(3) 0.29772(5) 0.0311(5) Uani 1 1 d . . . . .
C19 C 0.4440(2) 0.0815(3) 0.29233(6) 0.0370(6) Uani 1 1 d . . . . .
H19 H 0.3559 0.0389 0.2904 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7250(2) 0.7693(3) 0.48370(6) 0.0365(5) Uani 1 1 d . . . . .
H5 H 0.6666 0.7906 0.5002 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6907(2) 0.7743(3) 0.36335(5) 0.0338(5) Uani 1 1 d . . . . .
H1A H 0.7719 0.8435 0.3593 0.041 Uiso 1 1 calc R U . . .
H1B H 0.6260 0.8752 0.3685 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8576(2) 0.7817(3) 0.49393(6) 0.0379(6) Uani 1 1 d . . . . .
H6 H 0.8893 0.8094 0.5174 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9434(2) 0.7542(3) 0.47033(6) 0.0357(5) Uani 1 1 d . . . . .
H7 H 1.0343 0.7647 0.4776 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6378(3) 0.6482(3) 0.33193(6) 0.0391(6) Uani 1 1 d . . . . .
H2A H 0.5432 0.6698 0.3258 0.047 Uiso 1 1 calc R U . . .
H2B H 0.6824 0.6821 0.3117 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6525(3) 0.0603(4) 0.27352(5) 0.0390(6) Uani 1 1 d . . . . .
H17 H 0.7082 0.0020 0.2588 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9951(2) 0.6841(4) 0.41012(6) 0.0394(6) Uani 1 1 d . . . . .
H9 H 0.9445 0.6503 0.3873 0.047 Uiso 1 1 calc R U . . .
B1 B 0.7058(2) 0.4341(3) 0.37869(6) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.3967(2) 0.3056(4) 0.34107(6) 0.0408(6) Uani 1 1 d . . . . .
H21 H 0.4476 0.4001 0.3574 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5243(3) 0.0020(3) 0.27051(6) 0.0400(6) Uani 1 1 d . . . . .
H18 H 0.4915 -0.0926 0.2534 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5303(2) 0.7088(4) 0.43848(6) 0.0404(6) Uani 1 1 d . . . . .
H12 H 0.5150 0.7331 0.4130 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2846(3) 0.4235(5) 0.32103(7) 0.0640(9) Uani 1 1 d . . . . .
H22A H 0.3200 0.5333 0.3085 0.096 Uiso 1 1 calc R U . . .
H22B H 0.2289 0.4779 0.3372 0.096 Uiso 1 1 calc R U . . .
H22C H 0.2334 0.3348 0.3045 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8446(2) 0.2648(5) 0.30062(7) 0.0514(7) Uani 1 1 d . . . . .
H24 H 0.8617 0.3625 0.3201 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4819(3) 0.4976(4) 0.44483(8) 0.0551(8) Uani 1 1 d . . . . .
H14A H 0.5253 0.4019 0.4311 0.083 Uiso 1 1 calc R U . . .
H14B H 0.3876 0.4910 0.4380 0.083 Uiso 1 1 calc R U . . .
H14C H 0.5018 0.4648 0.4694 0.083 Uiso 1 1 calc R U . . .
C11 C 1.0893(3) 0.5119(5) 0.42016(8) 0.0637(9) Uani 1 1 d . . . . .
H11A H 1.1388 0.5391 0.4428 0.095 Uiso 1 1 calc R U . . .
H11B H 1.1493 0.4985 0.4028 0.095 Uiso 1 1 calc R U . . .
H11C H 1.0401 0.3876 0.4213 0.095 Uiso 1 1 calc R U . . .
C13 C 0.4509(3) 0.8637(5) 0.45555(8) 0.0645(9) Uani 1 1 d . . . . .
H13A H 0.4550 0.8339 0.4803 0.097 Uiso 1 1 calc R U . . .
H13B H 0.3602 0.8594 0.4448 0.097 Uiso 1 1 calc R U . . .
H13C H 0.4868 0.9970 0.4526 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3452(3) 0.1406(5) 0.36248(8) 0.0667(9) Uani 1 1 d . . . . .
H23A H 0.2957 0.0444 0.3471 0.100 Uiso 1 1 calc R U . . .
H23B H 0.2884 0.1987 0.3781 0.100 Uiso 1 1 calc R U . . .
H23C H 0.4184 0.0725 0.3761 0.100 Uiso 1 1 calc R U . . .
C10 C 1.0680(3) 0.8788(5) 0.40564(8) 0.0629(8) Uani 1 1 d . . . . .
H10A H 1.0054 0.9849 0.3983 0.094 Uiso 1 1 calc R U . . .
H10B H 1.1267 0.8605 0.3881 0.094 Uiso 1 1 calc R U . . .
H10C H 1.1188 0.9160 0.4277 0.094 Uiso 1 1 calc R U . . .
C26 C 0.8777(3) 0.3641(7) 0.26828(10) 0.1012(15) Uani 1 1 d . . . . .
H26A H 0.8620 0.2707 0.2488 0.152 Uiso 1 1 calc R U . . .
H26B H 0.9695 0.4035 0.2715 0.152 Uiso 1 1 calc R U . . .
H26C H 0.8230 0.4827 0.2634 0.152 Uiso 1 1 calc R U . . .
C25 C 0.9340(3) 0.0858(7) 0.30890(13) 0.126(2) Uani 1 1 d . U . . .
H25A H 0.9204 0.0306 0.3314 0.190 Uiso 1 1 calc R U . . .
H25B H 1.0249 0.1282 0.3096 0.190 Uiso 1 1 calc R U . . .
H25C H 0.9143 -0.0164 0.2910 0.190 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
N4 C3 1.434(2) . ?
N4 C1 1.469(3) . ?
N4 B1 1.406(3) . ?
N5 C15 1.427(2) . ?
N5 C2 1.476(3) . ?
N5 B1 1.408(3) . ?
N1 N2 1.237(2) . ?
N1 B1 1.457(3) . ?
N2 N3 1.126(3) . ?
C3 C8 1.397(3) . ?
C3 C4 1.399(3) . ?
C15 C20 1.404(3) . ?
C15 C16 1.400(3) . ?
C8 C7 1.398(3) . ?
C8 C9 1.513(3) . ?
C20 C19 1.391(3) . ?
C20 C21 1.517(3) . ?
C4 C5 1.390(3) . ?
C4 C12 1.518(3) . ?
C16 C17 1.396(3) . ?
C16 C24 1.517(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(3) . ?
C7 H7 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C9 H9 1.0000 . ?
C9 C11 1.529(4) . ?
C9 C10 1.529(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.533(3) . ?
C21 C23 1.522(4) . ?
C18 H18 0.9500 . ?
C12 H12 1.0000 . ?
C12 C14 1.532(4) . ?
C12 C13 1.528(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.504(4) . ?
C24 C25 1.524(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C3 N4 C1 121.20(16) . . ?
B1 N4 C3 127.97(16) . . ?
B1 N4 C1 110.01(16) . . ?
C15 N5 C2 117.68(16) . . ?
B1 N5 C15 130.78(17) . . ?
B1 N5 C2 109.49(17) . . ?
N2 N1 B1 120.55(17) . . ?
N3 N2 N1 173.1(2) . . ?
C8 C3 N4 119.66(19) . . ?
C8 C3 C4 121.75(18) . . ?
C4 C3 N4 118.51(18) . . ?
C20 C15 N5 119.64(19) . . ?
C16 C15 N5 119.11(19) . . ?
C16 C15 C20 121.21(19) . . ?
C3 C8 C7 118.2(2) . . ?
C3 C8 C9 122.07(19) . . ?
C7 C8 C9 119.7(2) . . ?
C15 C20 C21 121.99(19) . . ?
C19 C20 C15 118.1(2) . . ?
C19 C20 C21 119.9(2) . . ?
C3 C4 C12 120.81(18) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C12 121.3(2) . . ?
C15 C16 C24 121.4(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C24 120.8(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
N4 C1 H1A 110.8 . . ?
N4 C1 H1B 110.8 . . ?
N4 C1 C2 104.56(17) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
N5 C2 C1 104.81(16) . . ?
N5 C2 H2A 110.8 . . ?
N5 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C8 C9 H9 107.5 . . ?
C8 C9 C11 112.0(2) . . ?
C8 C9 C10 110.7(2) . . ?
C11 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C11 111.3(2) . . ?
N4 B1 N5 109.51(18) . . ?
N4 B1 N1 128.91(18) . . ?
N5 B1 N1 121.58(18) . . ?
C20 C21 H21 107.6 . . ?
C20 C21 C22 111.6(2) . . ?
C20 C21 C23 111.3(2) . . ?
C22 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
C23 C21 C22 111.0(2) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C4 C12 H12 107.3 . . ?
C4 C12 C14 110.9(2) . . ?
C4 C12 C13 113.1(2) . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 110.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C24 H24 108.1 . . ?
C16 C24 C25 110.9(3) . . ?
C26 C24 C16 112.4(2) . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 109.1(3) . . ?
C25 C24 H24 108.1 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C3 C8 C7 -173.99(18) . . . . ?
N4 C3 C8 C9 5.8(3) . . . . ?
N4 C3 C4 C5 174.17(18) . . . . ?
N4 C3 C4 C12 -4.0(3) . . . . ?
N4 C1 C2 N5 -12.6(3) . . . . ?
N5 C15 C20 C19 175.70(18) . . . . ?
N5 C15 C20 C21 -4.1(3) . . . . ?
N5 C15 C16 C17 -176.29(18) . . . . ?
N5 C15 C16 C24 4.2(3) . . . . ?
N2 N1 B1 N4 -1.2(4) . . . . ?
N2 N1 B1 N5 178.4(2) . . . . ?
C3 N4 C1 C2 -178.82(19) . . . . ?
C3 N4 B1 N5 -174.09(19) . . . . ?
C3 N4 B1 N1 5.5(4) . . . . ?
C3 C8 C7 C6 -1.1(3) . . . . ?
C3 C8 C9 C11 -119.4(2) . . . . ?
C3 C8 C9 C10 115.7(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C12 C14 92.4(3) . . . . ?
C3 C4 C12 C13 -142.7(2) . . . . ?
C15 N5 C2 C1 176.01(19) . . . . ?
C15 N5 B1 N4 -167.1(2) . . . . ?
C15 N5 B1 N1 13.3(4) . . . . ?
C15 C20 C19 C18 0.8(3) . . . . ?
C15 C20 C21 C22 115.5(3) . . . . ?
C15 C20 C21 C23 -119.9(2) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C15 C16 C24 C26 -117.0(3) . . . . ?
C15 C16 C24 C25 120.6(3) . . . . ?
C8 C3 C4 C5 -2.7(3) . . . . ?
C8 C3 C4 C12 179.1(2) . . . . ?
C20 C15 C16 C17 1.5(3) . . . . ?
C20 C15 C16 C24 -178.0(2) . . . . ?
C20 C19 C18 C17 1.1(3) . . . . ?
C4 C3 C8 C7 2.9(3) . . . . ?
C4 C3 C8 C9 -177.3(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C16 C15 C20 C19 -2.1(3) . . . . ?
C16 C15 C20 C21 178.1(2) . . . . ?
C16 C17 C18 C19 -1.7(3) . . . . ?
C19 C20 C21 C22 -64.3(3) . . . . ?
C19 C20 C21 C23 60.3(3) . . . . ?
C5 C4 C12 C14 -85.7(3) . . . . ?
C5 C4 C12 C13 39.2(3) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C1 N4 C3 C8 -87.2(2) . . . . ?
C1 N4 C3 C4 95.8(2) . . . . ?
C1 N4 B1 N5 -4.5(2) . . . . ?
C1 N4 B1 N1 175.1(2) . . . . ?
C7 C8 C9 C11 60.4(3) . . . . ?
C7 C8 C9 C10 -64.5(3) . . . . ?
C2 N5 C15 C20 -81.6(3) . . . . ?
C2 N5 C15 C16 96.2(2) . . . . ?
C2 N5 B1 N4 -4.1(3) . . . . ?
C2 N5 B1 N1 176.3(2) . . . . ?
C17 C16 C24 C26 63.5(4) . . . . ?
C17 C16 C24 C25 -59.0(3) . . . . ?
C9 C8 C7 C6 179.1(2) . . . . ?
B1 N4 C3 C8 81.3(3) . . . . ?
B1 N4 C3 C4 -95.7(3) . . . . ?
B1 N4 C1 C2 10.8(2) . . . . ?
B1 N5 C15 C20 80.2(3) . . . . ?
B1 N5 C15 C16 -101.9(3) . . . . ?
B1 N5 C2 C1 10.5(3) . . . . ?
C21 C20 C19 C18 -179.4(2) . . . . ?
C12 C4 C5 C6 178.9(2) . . . . ?
C24 C16 C17 C18 179.9(2) . . . . ?

_olex2_exptl_crystal_mounting_method Loop
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2303920'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H41 B N4'
_chemical_formula_sum            'C26 H41 B N4'
_chemical_formula_weight         420.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.346(6)
_cell_length_b                   6.859(2)
_cell_length_c                   19.984(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.168(7)
_cell_angle_gamma                90
_cell_volume                     2546.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             920
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.296
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2727
_reflns_number_total             4485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0112(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+1.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C21(H21), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), N7(H7), C11(H11), C12(H12), C13(H13), C17(H17), C20(H20)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C2(H2A,H2B,H2C), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79357(10) 0.6270(3) 0.07452(9) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.78584(11) 0.4424(3) -0.02457(10) 0.0306(5) Uani 1 1 d . . . . .
C3 C 0.83930(13) 0.3378(3) -0.11746(12) 0.0270(6) Uani 1 1 d . . . . .
C4 C 0.77816(13) 0.3651(3) -0.09322(12) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.77510(12) 0.7743(3) 0.11759(11) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.76297(15) 0.2013(4) -0.22459(13) 0.0337(6) Uani 1 1 d . . . . .
H6 H 0.757843 0.145187 -0.269173 0.040 Uiso 1 1 calc R U . . .
N7 N 0.78350(12) 0.8124(3) -0.03518(10) 0.0359(6) Uani 1 1 d . . . . .
H7 H 0.781195 0.922310 -0.013201 0.043 Uiso 1 1 calc R U . . .
C8 C 0.82931(12) 0.8743(3) 0.16734(12) 0.0229(6) Uani 1 1 d . . . . .
C9 C 0.70184(12) 0.8144(4) 0.11096(12) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.79472(13) 0.3027(4) 0.03326(11) 0.0283(6) Uani 1 1 d . . . . .
H10A H 0.839930 0.227919 0.040130 0.034 Uiso 1 1 calc R U . . .
H10B H 0.753877 0.210057 0.023538 0.034 Uiso 1 1 calc R U . . .
C11 C 0.73817(13) 1.0480(4) 0.20538(13) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.725633 1.139147 0.235850 0.038 Uiso 1 1 calc R U . . .
C12 C 0.70349(14) 0.2296(4) -0.20043(12) 0.0333(6) Uani 1 1 d . . . . .
H12 H 0.657331 0.193116 -0.229016 0.040 Uiso 1 1 calc R U . . .
C13 C 0.82978(14) 0.2552(4) -0.18335(13) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.870618 0.235742 -0.200150 0.038 Uiso 1 1 calc R U . . .
C14 C 0.70959(13) 0.3110(4) -0.13474(12) 0.0286(6) Uani 1 1 d . . . . .
N15 N 0.78321(17) 0.8203(3) -0.10665(12) 0.0463(7) Uani 1 1 d . . . . .
H15A H 0.7429(15) 0.897(4) -0.1309(15) 0.056 Uiso 1 1 d . U . . .
H15B H 0.8249(15) 0.888(4) -0.1084(15) 0.056 Uiso 1 1 d . U . . .
C16 C 0.64116(13) 0.7132(4) 0.05703(13) 0.0363(7) Uani 1 1 d . . . . .
H16 H 0.662800 0.644668 0.023543 0.044 Uiso 1 1 calc R U . . .
C17 C 0.80943(13) 1.0109(3) 0.21039(12) 0.0286(6) Uani 1 1 d . . . . .
H17 H 0.845798 1.079647 0.243849 0.034 Uiso 1 1 calc R U . . .
B18 B 0.78730(14) 0.6363(4) 0.00141(14) 0.0227(6) Uani 1 1 d . . . . .
C19 C 0.90896(12) 0.8307(4) 0.17723(12) 0.0275(6) Uani 1 1 d . . . . .
H19 H 0.913265 0.756061 0.135598 0.033 Uiso 1 1 calc R U . . .
C20 C 0.68512(13) 0.9518(4) 0.15574(13) 0.0328(7) Uani 1 1 d . . . . .
H20 H 0.636061 0.979693 0.151902 0.039 Uiso 1 1 calc R U . . .
C21 C 0.91437(13) 0.3931(4) -0.07396(14) 0.0365(7) Uani 1 1 d . . . . .
H21 H 0.909688 0.466355 -0.032171 0.044 Uiso 1 1 calc R U . . .
C22 C 0.64223(14) 0.3456(4) -0.11112(14) 0.0410(7) Uani 1 1 d . . . . .
H22 H 0.656650 0.345312 -0.059024 0.049 Uiso 1 1 calc R U . . .
C23 C 0.93878(14) 0.7022(4) 0.24192(14) 0.0407(7) Uani 1 1 d . . . . .
H23A H 0.933926 0.770893 0.283382 0.061 Uiso 1 1 calc R U . . .
H23B H 0.989692 0.674182 0.247201 0.061 Uiso 1 1 calc R U . . .
H23C H 0.911715 0.579681 0.236412 0.061 Uiso 1 1 calc R U . . .
C24 C 0.95362(14) 1.0174(4) 0.18235(15) 0.0415(7) Uani 1 1 d . . . . .
H24A H 0.934996 1.095314 0.140059 0.062 Uiso 1 1 calc R U . . .
H24B H 1.003978 0.983193 0.187264 0.062 Uiso 1 1 calc R U . . .
H24C H 0.950453 1.092973 0.223003 0.062 Uiso 1 1 calc R U . . .
C25 C 0.79693(18) 0.4248(4) 0.09771(14) 0.0462(8) Uani 1 1 d . . . . .
H25A H 0.755472 0.393577 0.115741 0.055 Uiso 1 1 calc R U . . .
H25B H 0.841959 0.400286 0.134949 0.055 Uiso 1 1 calc R U . . .
C26 C 0.95972(15) 0.2107(4) -0.04846(15) 0.0503(8) Uani 1 1 d . . . . .
H26A H 0.936567 0.131592 -0.019986 0.075 Uiso 1 1 calc R U . . .
H26B H 1.007835 0.249423 -0.020440 0.075 Uiso 1 1 calc R U . . .
H26C H 0.963762 0.134249 -0.088635 0.075 Uiso 1 1 calc R U . . .
C28 C 0.58444(17) 0.1877(5) -0.1364(2) 0.0730(11) Uani 1 1 d . . . . .
H28A H 0.565624 0.194557 -0.187272 0.110 Uiso 1 1 calc R U . . .
H28B H 0.545133 0.208912 -0.115170 0.110 Uiso 1 1 calc R U . . .
H28C H 0.605735 0.058868 -0.123043 0.110 Uiso 1 1 calc R U . . .
C30 C 0.95193(16) 0.5273(5) -0.11487(16) 0.0551(9) Uani 1 1 d . . . . .
H30A H 0.956202 0.459434 -0.156695 0.083 Uiso 1 1 calc R U . . .
H30B H 0.999996 0.561362 -0.085465 0.083 Uiso 1 1 calc R U . . .
H30C H 0.923476 0.646332 -0.128470 0.083 Uiso 1 1 calc R U . . .
C31 C 0.58595(18) 0.8564(6) 0.01580(18) 0.0752(11) Uani 1 1 d . . . . .
H31A H 0.560355 0.916239 0.046541 0.113 Uiso 1 1 calc R U . . .
H31B H 0.551495 0.787617 -0.022152 0.113 Uiso 1 1 calc R U . . .
H31C H 0.610267 0.958008 -0.003675 0.113 Uiso 1 1 calc R U . . .
C2 C 0.60366(18) 0.5599(6) 0.09016(18) 0.0777(12) Uani 1 1 d . . . . .
H2A H 0.639139 0.464540 0.115428 0.117 Uiso 1 1 calc R U . . .
H2B H 0.566749 0.493286 0.053659 0.117 Uiso 1 1 calc R U . . .
H2C H 0.581066 0.623465 0.122630 0.117 Uiso 1 1 calc R U . . .
C1 C 0.61092(15) 0.5467(4) -0.13579(16) 0.0509(8) Uani 1 1 d . . . . .
H1A H 0.647350 0.647043 -0.117505 0.076 Uiso 1 1 calc R U . . .
H1B H 0.568789 0.570864 -0.118834 0.076 Uiso 1 1 calc R U . . .
H1C H 0.596580 0.550900 -0.186831 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.436(3) . ?
N1 B18 1.434(3) . ?
N1 C25 1.458(3) . ?
N2 C4 1.439(3) . ?
N2 C10 1.474(3) . ?
N2 B18 1.425(3) . ?
C3 C4 1.410(3) . ?
C3 C13 1.398(3) . ?
C3 C21 1.519(3) . ?
C4 C14 1.405(3) . ?
C5 C8 1.406(3) . ?
C5 C9 1.413(3) . ?
C6 H6 0.9500 . ?
C6 C12 1.380(3) . ?
C6 C13 1.376(4) . ?
N7 H7 0.8800 . ?
N7 N15 1.428(3) . ?
N7 B18 1.403(3) . ?
C8 C17 1.396(3) . ?
C8 C19 1.528(3) . ?
C9 C16 1.522(3) . ?
C9 C20 1.398(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C25 1.527(3) . ?
C11 H11 0.9500 . ?
C11 C17 1.378(3) . ?
C11 C20 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C22 1.523(3) . ?
N15 H15A 0.95(3) . ?
N15 H15B 0.94(3) . ?
C16 H16 1.0000 . ?
C16 C31 1.515(4) . ?
C16 C2 1.529(4) . ?
C17 H17 0.9500 . ?
C19 H19 1.0000 . ?
C19 C23 1.538(3) . ?
C19 C24 1.532(3) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C26 1.532(4) . ?
C21 C30 1.541(4) . ?
C22 H22 1.0000 . ?
C22 C28 1.538(4) . ?
C22 C1 1.532(4) . ?
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 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C5 N1 C25 118.40(18) . . ?
B18 N1 C5 128.0(2) . . ?
B18 N1 C25 110.49(19) . . ?
C4 N2 C10 117.79(18) . . ?
B18 N2 C4 132.6(2) . . ?
B18 N2 C10 109.57(19) . . ?
C4 C3 C21 122.0(2) . . ?
C13 C3 C4 118.3(2) . . ?
C13 C3 C21 119.7(2) . . ?
C3 C4 N2 120.2(2) . . ?
C14 C4 N2 119.4(2) . . ?
C14 C4 C3 120.4(2) . . ?
C8 C5 N1 120.39(19) . . ?
C8 C5 C9 120.2(2) . . ?
C9 C5 N1 119.4(2) . . ?
C12 C6 H6 120.4 . . ?
C13 C6 H6 120.4 . . ?
C13 C6 C12 119.2(2) . . ?
N15 N7 H7 118.7 . . ?
B18 N7 H7 118.7 . . ?
B18 N7 N15 122.6(2) . . ?
C5 C8 C19 121.5(2) . . ?
C17 C8 C5 118.9(2) . . ?
C17 C8 C19 119.5(2) . . ?
C5 C9 C16 122.2(2) . . ?
C20 C9 C5 118.4(2) . . ?
C20 C9 C16 119.4(2) . . ?
N2 C10 H10A 110.6 . . ?
N2 C10 H10B 110.6 . . ?
N2 C10 C25 105.91(19) . . ?
H10A C10 H10B 108.7 . . ?
C25 C10 H10A 110.6 . . ?
C25 C10 H10B 110.6 . . ?
C17 C11 H11 120.2 . . ?
C17 C11 C20 119.5(2) . . ?
C20 C11 H11 120.2 . . ?
C6 C12 H12 119.2 . . ?
C6 C12 C14 121.6(2) . . ?
C14 C12 H12 119.2 . . ?
C3 C13 H13 119.0 . . ?
C6 C13 C3 121.9(2) . . ?
C6 C13 H13 119.0 . . ?
C4 C14 C22 121.6(2) . . ?
C12 C14 C4 118.6(2) . . ?
C12 C14 C22 119.8(2) . . ?
N7 N15 H15A 107.7(17) . . ?
N7 N15 H15B 107.0(18) . . ?
H15A N15 H15B 107(3) . . ?
C9 C16 H16 107.7 . . ?
C9 C16 C2 111.9(2) . . ?
C31 C16 C9 112.2(2) . . ?
C31 C16 H16 107.7 . . ?
C31 C16 C2 109.5(3) . . ?
C2 C16 H16 107.7 . . ?
C8 C17 H17 119.3 . . ?
C11 C17 C8 121.4(2) . . ?
C11 C17 H17 119.3 . . ?
N2 B18 N1 108.5(2) . . ?
N7 B18 N1 123.2(2) . . ?
N7 B18 N2 128.4(2) . . ?
C8 C19 H19 107.9 . . ?
C8 C19 C23 110.47(19) . . ?
C8 C19 C24 112.0(2) . . ?
C23 C19 H19 107.9 . . ?
C24 C19 H19 107.9 . . ?
C24 C19 C23 110.5(2) . . ?
C9 C20 H20 119.2 . . ?
C11 C20 C9 121.6(2) . . ?
C11 C20 H20 119.2 . . ?
C3 C21 H21 108.0 . . ?
C3 C21 C26 110.7(2) . . ?
C3 C21 C30 111.3(2) . . ?
C26 C21 H21 108.0 . . ?
C26 C21 C30 110.7(2) . . ?
C30 C21 H21 108.0 . . ?
C14 C22 H22 107.9 . . ?
C14 C22 C28 113.2(2) . . ?
C14 C22 C1 109.7(2) . . ?
C28 C22 H22 107.9 . . ?
C1 C22 H22 107.9 . . ?
C1 C22 C28 110.0(2) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C10 105.40(19) . . ?
N1 C25 H25A 110.7 . . ?
N1 C25 H25B 110.7 . . ?
C10 C25 H25A 110.7 . . ?
C10 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C2 H2A 109.5 . . ?
C16 C2 H2B 109.5 . . ?
C16 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22 C1 H1A 109.5 . . ?
C22 C1 H1B 109.5 . . ?
C22 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C8 C17 -177.3(2) . . . . ?
N1 C5 C8 C19 0.1(3) . . . . ?
N1 C5 C9 C16 -3.0(3) . . . . ?
N1 C5 C9 C20 177.0(2) . . . . ?
N2 C4 C14 C12 -177.8(2) . . . . ?
N2 C4 C14 C22 4.5(3) . . . . ?
N2 C10 C25 N1 -3.3(3) . . . . ?
C3 C4 C14 C12 0.0(3) . . . . ?
C3 C4 C14 C22 -177.7(2) . . . . ?
C4 N2 C10 C25 -176.7(2) . . . . ?
C4 N2 B18 N1 177.8(2) . . . . ?
C4 N2 B18 N7 -2.2(4) . . . . ?
C4 C3 C13 C6 0.2(4) . . . . ?
C4 C3 C21 C26 109.5(3) . . . . ?
C4 C3 C21 C30 -127.0(3) . . . . ?
C4 C14 C22 C28 -146.8(3) . . . . ?
C4 C14 C22 C1 89.9(3) . . . . ?
C5 N1 B18 N2 -158.8(2) . . . . ?
C5 N1 B18 N7 21.2(4) . . . . ?
C5 N1 C25 C10 163.3(2) . . . . ?
C5 C8 C17 C11 0.5(3) . . . . ?
C5 C8 C19 C23 -101.8(3) . . . . ?
C5 C8 C19 C24 134.5(2) . . . . ?
C5 C9 C16 C31 -130.9(3) . . . . ?
C5 C9 C16 C2 105.6(3) . . . . ?
C5 C9 C20 C11 0.2(4) . . . . ?
C6 C12 C14 C4 0.3(4) . . . . ?
C6 C12 C14 C22 178.0(2) . . . . ?
C8 C5 C9 C16 178.8(2) . . . . ?
C8 C5 C9 C20 -1.2(3) . . . . ?
C9 C5 C8 C17 0.9(3) . . . . ?
C9 C5 C8 C19 178.3(2) . . . . ?
C10 N2 C4 C3 -91.7(3) . . . . ?
C10 N2 C4 C14 86.1(3) . . . . ?
C10 N2 B18 N1 -2.7(3) . . . . ?
C10 N2 B18 N7 177.3(2) . . . . ?
C12 C6 C13 C3 0.1(4) . . . . ?
C12 C14 C22 C28 35.6(3) . . . . ?
C12 C14 C22 C1 -87.7(3) . . . . ?
C13 C3 C4 N2 177.5(2) . . . . ?
C13 C3 C4 C14 -0.2(3) . . . . ?
C13 C3 C21 C26 -69.9(3) . . . . ?
C13 C3 C21 C30 53.7(3) . . . . ?
C13 C6 C12 C14 -0.4(4) . . . . ?
N15 N7 B18 N1 174.7(2) . . . . ?
N15 N7 B18 N2 -5.3(4) . . . . ?
C16 C9 C20 C11 -179.8(2) . . . . ?
C17 C8 C19 C23 75.6(3) . . . . ?
C17 C8 C19 C24 -48.0(3) . . . . ?
C17 C11 C20 C9 1.2(4) . . . . ?
B18 N1 C5 C8 -109.1(3) . . . . ?
B18 N1 C5 C9 72.7(3) . . . . ?
B18 N1 C25 C10 1.8(3) . . . . ?
B18 N2 C4 C3 87.8(3) . . . . ?
B18 N2 C4 C14 -94.4(3) . . . . ?
B18 N2 C10 C25 3.7(3) . . . . ?
C19 C8 C17 C11 -177.0(2) . . . . ?
C20 C9 C16 C31 49.1(3) . . . . ?
C20 C9 C16 C2 -74.4(3) . . . . ?
C20 C11 C17 C8 -1.5(4) . . . . ?
C21 C3 C4 N2 -1.8(3) . . . . ?
C21 C3 C4 C14 -179.6(2) . . . . ?
C21 C3 C13 C6 179.5(2) . . . . ?
C25 N1 C5 C8 93.0(3) . . . . ?
C25 N1 C5 C9 -85.2(3) . . . . ?
C25 N1 B18 N2 0.5(3) . . . . ?
C25 N1 B18 N7 -179.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2303922'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 B Cl2 N3 P Si'
_chemical_formula_sum            'C29 H45 B Cl2 N3 P Si'
_chemical_formula_weight         576.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0999(6)
_cell_length_b                   16.8384(11)
_cell_length_c                   19.3420(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3289.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88259
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.940
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4983
_reflns_number_total             5762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.9327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C16(H16), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C12(H12), C17(H17), C19(H19), C23(H23), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.46483(9) -0.92608(5) -0.22374(4) 0.0258(2) Uani 1 1 d . . . . .
Si2 Si -0.61802(9) -1.08571(5) -0.20970(4) 0.0254(2) Uani 1 1 d . . . . .
Cl3 Cl -0.65659(9) -0.88590(5) -0.24390(5) 0.0378(2) Uani 1 1 d . . . . .
Cl4 Cl -0.41211(9) -0.94675(6) -0.32724(4) 0.0396(2) Uani 1 1 d . . . . .
N1 N -0.4156(2) -1.04754(15) -0.06070(12) 0.0188(6) Uani 1 1 d . . . . .
C2 C -0.1138(3) -0.92211(19) -0.19416(16) 0.0245(7) Uani 1 1 d . . . . .
N3 N -0.2522(3) -1.02294(15) -0.13879(13) 0.0184(6) Uani 1 1 d . . . . .
N4 N -0.4910(3) -1.01509(15) -0.18843(13) 0.0197(6) Uani 1 1 d . . . . .
C5 C -0.2914(3) -1.05216(19) -0.02811(16) 0.0214(7) Uani 1 1 d . . . . .
H5 H -0.277707 -1.063859 0.019404 0.026 Uiso 1 1 calc R U . . .
C6 C -0.5744(3) -1.1253(2) 0.00736(15) 0.0228(7) Uani 1 1 d . . . . .
C8 C -0.5363(3) -1.05209(19) -0.02147(14) 0.0199(7) Uani 1 1 d . . . . .
C9 C -0.0280(3) -0.9018(2) -0.24793(19) 0.0360(9) Uani 1 1 d . . . . .
H9 H 0.013097 -0.851006 -0.247767 0.043 Uiso 1 1 calc R U . . .
C10 C -0.5598(3) -0.9020(2) -0.03659(17) 0.0285(8) Uani 1 1 d . . . . .
H10 H -0.512990 -0.911223 -0.081412 0.034 Uiso 1 1 calc R U . . .
C11 C -0.1701(3) -0.99839(18) -0.19595(16) 0.0200(7) Uani 1 1 d . . . . .
C12 C -0.1954(3) -1.03765(18) -0.07396(15) 0.0211(7) Uani 1 1 d . . . . .
H12 H -0.103280 -1.037363 -0.064143 0.025 Uiso 1 1 calc R U . . .
C13 C -0.6108(3) -0.9824(2) -0.01178(16) 0.0246(8) Uani 1 1 d . . . . .
C14 C -0.1476(3) -1.05118(19) -0.25057(15) 0.0224(7) Uani 1 1 d . . . . .
C15 C -0.4883(3) -1.1991(2) 0.00499(16) 0.0257(8) Uani 1 1 d . . . . .
H15 H -0.418251 -1.190549 -0.030796 0.031 Uiso 1 1 calc R U . . .
C16 C -0.2143(3) -1.13201(19) -0.25140(17) 0.0269(8) Uani 1 1 d . . . . .
H16 H -0.304966 -1.124954 -0.231495 0.032 Uiso 1 1 calc R U . . .
C17 C -0.7710(3) -1.0607(2) 0.05079(17) 0.0348(9) Uani 1 1 d . . . . .
H17 H -0.853152 -1.063916 0.074552 0.042 Uiso 1 1 calc R U . . .
B18 B -0.3934(4) -1.0286(2) -0.13226(18) 0.0182(8) Uani 1 1 d . . . . .
C19 C -0.6947(3) -1.1276(2) 0.04292(17) 0.0309(9) Uani 1 1 d . . . . .
H19 H -0.724288 -1.176418 0.062042 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1426(4) -0.86391(19) -0.13621(18) 0.0313(8) Uani 1 1 d . . . . .
H20 H -0.215888 -0.886509 -0.107555 0.038 Uiso 1 1 calc R U . . .
C21 C -0.5650(4) -1.2751(2) -0.0143(2) 0.0394(10) Uani 1 1 d . . . . .
H21A H -0.608246 -1.267680 -0.059239 0.059 Uiso 1 1 calc R U . . .
H21B H -0.632122 -1.285957 0.020992 0.059 Uiso 1 1 calc R U . . .
H21C H -0.503380 -1.319953 -0.017092 0.059 Uiso 1 1 calc R U . . .
C22 C -0.4188(4) -1.2119(2) 0.07513(18) 0.0386(9) Uani 1 1 d . . . . .
H22A H -0.485547 -1.219338 0.111331 0.058 Uiso 1 1 calc R U . . .
H22B H -0.364428 -1.165366 0.086071 0.058 Uiso 1 1 calc R U . . .
H22C H -0.362282 -1.259122 0.072559 0.058 Uiso 1 1 calc R U . . .
C23 C -0.7291(4) -0.9888(2) 0.02442(18) 0.0336(9) Uani 1 1 d . . . . .
H23 H -0.782229 -0.942913 0.031129 0.040 Uiso 1 1 calc R U . . .
C24 C -0.5515(4) -1.1858(2) -0.18816(19) 0.0359(9) Uani 1 1 d . . . . .
H24A H -0.505742 -1.183572 -0.143507 0.054 Uiso 1 1 calc R U . . .
H24B H -0.489044 -1.202479 -0.224122 0.054 Uiso 1 1 calc R U . . .
H24C H -0.624530 -1.223936 -0.185501 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1403(4) -1.1899(2) -0.20455(19) 0.0386(9) Uani 1 1 d . . . . .
H25A H -0.136729 -1.168425 -0.157501 0.058 Uiso 1 1 calc R U . . .
H25B H -0.050048 -1.197397 -0.222006 0.058 Uiso 1 1 calc R U . . .
H25C H -0.186526 -1.241072 -0.204082 0.058 Uiso 1 1 calc R U . . .
C26 C -0.7718(3) -1.0658(2) -0.15951(18) 0.0375(9) Uani 1 1 d . . . . .
H26A H -0.798064 -1.010228 -0.165820 0.056 Uiso 1 1 calc R U . . .
H26B H -0.755353 -1.075948 -0.110368 0.056 Uiso 1 1 calc R U . . .
H26C H -0.842768 -1.100664 -0.175936 0.056 Uiso 1 1 calc R U . . .
C27 C -0.0016(4) -0.9536(2) -0.30107(19) 0.0376(9) Uani 1 1 d . . . . .
H27 H 0.058110 -0.938764 -0.336734 0.045 Uiso 1 1 calc R U . . .
C28 C -0.1887(4) -0.7827(2) -0.1637(2) 0.0393(10) Uani 1 1 d . . . . .
H28A H -0.264250 -0.790167 -0.194786 0.059 Uiso 1 1 calc R U . . .
H28B H -0.116019 -0.757272 -0.188915 0.059 Uiso 1 1 calc R U . . .
H28C H -0.215175 -0.748916 -0.124791 0.059 Uiso 1 1 calc R U . . .
C29 C -0.0618(3) -1.0273(2) -0.30274(18) 0.0333(9) Uani 1 1 d . . . . .
H29 H -0.044169 -1.062217 -0.340201 0.040 Uiso 1 1 calc R U . . .
C30 C -0.4579(4) -0.8684(2) 0.01397(19) 0.0402(10) Uani 1 1 d . . . . .
H30A H -0.390414 -0.908779 0.023546 0.060 Uiso 1 1 calc R U . . .
H30B H -0.502085 -0.853511 0.057169 0.060 Uiso 1 1 calc R U . . .
H30C H -0.415788 -0.821487 -0.006375 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0220(4) -0.8530(2) -0.0892(2) 0.0494(11) Uani 1 1 d . . . . .
H31A H 0.051565 -0.830938 -0.116059 0.074 Uiso 1 1 calc R U . . .
H31B H 0.004071 -0.904501 -0.069914 0.074 Uiso 1 1 calc R U . . .
H31C H -0.044471 -0.816551 -0.051452 0.074 Uiso 1 1 calc R U . . .
C32 C -0.6675(4) -0.8408(2) -0.0502(2) 0.0493(11) Uani 1 1 d . . . . .
H32A H -0.709574 -0.825889 -0.006445 0.074 Uiso 1 1 calc R U . . .
H32B H -0.734097 -0.863465 -0.081356 0.074 Uiso 1 1 calc R U . . .
H32C H -0.628293 -0.793598 -0.071668 0.074 Uiso 1 1 calc R U . . .
C33 C -0.2312(4) -1.1674(2) -0.32321(19) 0.0440(10) Uani 1 1 d . . . . .
H33A H -0.143949 -1.178828 -0.343035 0.066 Uiso 1 1 calc R U . . .
H33B H -0.278132 -1.129560 -0.352869 0.066 Uiso 1 1 calc R U . . .
H33C H -0.282386 -1.216742 -0.320000 0.066 Uiso 1 1 calc R U . . .
C1 C -0.6556(4) -1.0836(2) -0.30370(17) 0.0379(9) Uani 1 1 d . . . . .
H1A H -0.575581 -1.096821 -0.329912 0.057 Uiso 1 1 calc R U . . .
H1B H -0.685990 -1.030357 -0.316723 0.057 Uiso 1 1 calc R U . . .
H1C H -0.725128 -1.122401 -0.314043 0.057 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 Cl3 2.0882(12) . ?
P1 Cl4 2.1006(12) . ?
P1 N4 1.668(3) . ?
Si2 N4 1.797(3) . ?
Si2 C24 1.861(4) . ?
Si2 C26 1.862(4) . ?
Si2 C1 1.858(3) . ?
N1 C5 1.406(4) . ?
N1 C8 1.438(4) . ?
N1 B18 1.438(4) . ?
C2 C9 1.397(4) . ?
C2 C11 1.405(4) . ?
C2 C20 1.517(5) . ?
N3 C11 1.442(4) . ?
N3 C12 1.401(4) . ?
N3 B18 1.435(5) . ?
N4 B18 1.484(4) . ?
C5 H5 0.9500 . ?
C5 C12 1.336(4) . ?
C6 C8 1.406(4) . ?
C6 C15 1.519(5) . ?
C6 C19 1.396(4) . ?
C8 C13 1.407(4) . ?
C9 H9 0.9500 . ?
C9 C27 1.375(5) . ?
C10 H10 1.0000 . ?
C10 C13 1.526(5) . ?
C10 C30 1.528(5) . ?
C10 C32 1.521(5) . ?
C11 C14 1.399(4) . ?
C12 H12 0.9500 . ?
C13 C23 1.390(5) . ?
C14 C16 1.519(4) . ?
C14 C29 1.390(4) . ?
C15 H15 1.0000 . ?
C15 C21 1.542(5) . ?
C15 C22 1.542(5) . ?
C16 H16 1.0000 . ?
C16 C25 1.527(5) . ?
C16 C33 1.521(5) . ?
C17 H17 0.9500 . ?
C17 C19 1.374(5) . ?
C17 C23 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C28 1.539(5) . ?
C20 C31 1.531(5) . ?
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 H23 0.9500 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C29 1.382(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
Cl3 P1 Cl4 96.36(5) . . ?
N4 P1 Cl3 102.76(10) . . ?
N4 P1 Cl4 106.35(10) . . ?
N4 Si2 C24 106.84(15) . . ?
N4 Si2 C26 110.91(15) . . ?
N4 Si2 C1 110.93(14) . . ?
C24 Si2 C26 110.35(18) . . ?
C1 Si2 C24 108.09(17) . . ?
C1 Si2 C26 109.65(18) . . ?
C5 N1 C8 121.1(2) . . ?
C5 N1 B18 107.7(3) . . ?
B18 N1 C8 130.7(3) . . ?
C9 C2 C11 117.2(3) . . ?
C9 C2 C20 120.7(3) . . ?
C11 C2 C20 122.1(3) . . ?
C12 N3 C11 120.1(3) . . ?
C12 N3 B18 108.4(3) . . ?
B18 N3 C11 131.1(3) . . ?
P1 N4 Si2 127.86(15) . . ?
B18 N4 P1 109.4(2) . . ?
B18 N4 Si2 122.7(2) . . ?
N1 C5 H5 125.1 . . ?
C12 C5 N1 109.8(3) . . ?
C12 C5 H5 125.1 . . ?
C8 C6 C15 123.3(3) . . ?
C19 C6 C8 117.2(3) . . ?
C19 C6 C15 119.4(3) . . ?
C6 C8 N1 119.2(3) . . ?
C6 C8 C13 122.1(3) . . ?
C13 C8 N1 118.6(3) . . ?
C2 C9 H9 119.3 . . ?
C27 C9 C2 121.4(3) . . ?
C27 C9 H9 119.3 . . ?
C13 C10 H10 107.1 . . ?
C13 C10 C30 110.7(3) . . ?
C30 C10 H10 107.1 . . ?
C32 C10 H10 107.1 . . ?
C32 C10 C13 114.5(3) . . ?
C32 C10 C30 110.0(3) . . ?
C2 C11 N3 118.4(3) . . ?
C14 C11 C2 122.3(3) . . ?
C14 C11 N3 119.3(3) . . ?
N3 C12 H12 125.4 . . ?
C5 C12 N3 109.3(3) . . ?
C5 C12 H12 125.4 . . ?
C8 C13 C10 121.2(3) . . ?
C23 C13 C8 117.5(3) . . ?
C23 C13 C10 121.2(3) . . ?
C11 C14 C16 120.3(3) . . ?
C29 C14 C11 117.8(3) . . ?
C29 C14 C16 121.9(3) . . ?
C6 C15 H15 107.9 . . ?
C6 C15 C21 113.5(3) . . ?
C6 C15 C22 110.4(3) . . ?
C21 C15 H15 107.9 . . ?
C21 C15 C22 109.1(3) . . ?
C22 C15 H15 107.9 . . ?
C14 C16 H16 107.2 . . ?
C14 C16 C25 110.4(3) . . ?
C14 C16 C33 114.3(3) . . ?
C25 C16 H16 107.2 . . ?
C33 C16 H16 107.2 . . ?
C33 C16 C25 110.3(3) . . ?
C19 C17 H17 119.8 . . ?
C19 C17 C23 120.4(3) . . ?
C23 C17 H17 119.8 . . ?
N1 B18 N4 129.4(3) . . ?
N3 B18 N1 104.7(3) . . ?
N3 B18 N4 125.8(3) . . ?
C6 C19 H19 119.3 . . ?
C17 C19 C6 121.3(3) . . ?
C17 C19 H19 119.3 . . ?
C2 C20 H20 107.8 . . ?
C2 C20 C28 112.1(3) . . ?
C2 C20 C31 111.4(3) . . ?
C28 C20 H20 107.8 . . ?
C31 C20 H20 107.8 . . ?
C31 C20 C28 109.8(3) . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23 119.4 . . ?
C17 C23 C13 121.3(3) . . ?
C17 C23 H23 119.4 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C27 H27 119.9 . . ?
C9 C27 C29 120.2(3) . . ?
C29 C27 H27 119.9 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 H29 119.4 . . ?
C27 C29 C14 121.1(3) . . ?
C27 C29 H29 119.4 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C31 H31A 109.5 . . ?
C20 C31 H31B 109.5 . . ?
C20 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C32 H32A 109.5 . . ?
C10 C32 H32B 109.5 . . ?
C10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C33 H33A 109.5 . . ?
C16 C33 H33B 109.5 . . ?
C16 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N4 B18 N1 123.9(3) . . . . ?
P1 N4 B18 N3 -54.1(4) . . . . ?
Si2 N4 B18 N1 -54.2(4) . . . . ?
Si2 N4 B18 N3 127.7(3) . . . . ?
Cl3 P1 N4 Si2 35.6(2) . . . . ?
Cl3 P1 N4 B18 -142.40(19) . . . . ?
Cl4 P1 N4 Si2 -65.1(2) . . . . ?
Cl4 P1 N4 B18 116.9(2) . . . . ?
N1 C5 C12 N3 -0.1(4) . . . . ?
N1 C8 C13 C10 -5.3(4) . . . . ?
N1 C8 C13 C23 178.0(3) . . . . ?
C2 C9 C27 C29 0.9(5) . . . . ?
C2 C11 C14 C16 -177.9(3) . . . . ?
C2 C11 C14 C29 2.8(5) . . . . ?
N3 C11 C14 C16 3.0(4) . . . . ?
N3 C11 C14 C29 -176.3(3) . . . . ?
C5 N1 C8 C6 -71.7(4) . . . . ?
C5 N1 C8 C13 106.7(3) . . . . ?
C5 N1 B18 N3 0.1(3) . . . . ?
C5 N1 B18 N4 -178.3(3) . . . . ?
C6 C8 C13 C10 173.1(3) . . . . ?
C6 C8 C13 C23 -3.6(4) . . . . ?
C8 N1 C5 C12 -173.1(3) . . . . ?
C8 N1 B18 N3 172.3(3) . . . . ?
C8 N1 B18 N4 -6.1(5) . . . . ?
C8 C6 C15 C21 -135.8(3) . . . . ?
C8 C6 C15 C22 101.4(3) . . . . ?
C8 C6 C19 C17 -1.5(5) . . . . ?
C8 C13 C23 C17 1.0(5) . . . . ?
C9 C2 C11 N3 176.0(3) . . . . ?
C9 C2 C11 C14 -3.1(4) . . . . ?
C9 C2 C20 C28 53.0(4) . . . . ?
C9 C2 C20 C31 -70.5(4) . . . . ?
C9 C27 C29 C14 -1.2(5) . . . . ?
C10 C13 C23 C17 -175.7(3) . . . . ?
C11 C2 C9 C27 1.2(5) . . . . ?
C11 C2 C20 C28 -127.8(3) . . . . ?
C11 C2 C20 C31 108.7(4) . . . . ?
C11 N3 C12 C5 174.3(3) . . . . ?
C11 N3 B18 N1 -173.4(3) . . . . ?
C11 N3 B18 N4 5.0(5) . . . . ?
C11 C14 C16 C25 -80.1(4) . . . . ?
C11 C14 C16 C33 154.9(3) . . . . ?
C11 C14 C29 C27 -0.6(5) . . . . ?
C12 N3 C11 C2 -69.7(4) . . . . ?
C12 N3 C11 C14 109.5(3) . . . . ?
C12 N3 B18 N1 -0.1(3) . . . . ?
C12 N3 B18 N4 178.3(3) . . . . ?
C15 C6 C8 N1 5.8(4) . . . . ?
C15 C6 C8 C13 -172.6(3) . . . . ?
C15 C6 C19 C17 175.1(3) . . . . ?
C16 C14 C29 C27 -179.8(3) . . . . ?
B18 N1 C5 C12 0.0(3) . . . . ?
B18 N1 C8 C6 117.0(3) . . . . ?
B18 N1 C8 C13 -64.6(4) . . . . ?
B18 N3 C11 C2 102.9(4) . . . . ?
B18 N3 C11 C14 -78.0(4) . . . . ?
B18 N3 C12 C5 0.1(4) . . . . ?
C19 C6 C8 N1 -177.7(3) . . . . ?
C19 C6 C8 C13 3.9(4) . . . . ?
C19 C6 C15 C21 47.8(4) . . . . ?
C19 C6 C15 C22 -75.0(4) . . . . ?
C19 C17 C23 C13 1.3(5) . . . . ?
C20 C2 C9 C27 -179.5(3) . . . . ?
C20 C2 C11 N3 -3.3(4) . . . . ?
C20 C2 C11 C14 177.7(3) . . . . ?
C23 C17 C19 C6 -1.0(5) . . . . ?
C24 Si2 N4 P1 152.5(2) . . . . ?
C24 Si2 N4 B18 -29.8(3) . . . . ?
C26 Si2 N4 P1 -87.2(2) . . . . ?
C26 Si2 N4 B18 90.5(3) . . . . ?
C29 C14 C16 C25 99.1(4) . . . . ?
C29 C14 C16 C33 -25.8(4) . . . . ?
C30 C10 C13 C8 -79.2(4) . . . . ?
C30 C10 C13 C23 97.4(4) . . . . ?
C32 C10 C13 C8 155.7(3) . . . . ?
C32 C10 C13 C23 -27.7(4) . . . . ?
C1 Si2 N4 P1 34.9(3) . . . . ?
C1 Si2 N4 B18 -147.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2303921'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C52 H72 B2 Cl2 N6 P2, C2 H3 N'
_chemical_formula_sum            'C54 H75 B2 Cl2 N7 P2'
_chemical_formula_weight         976.746
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.3041(12)
_cell_length_b                   12.6196(11)
_cell_length_c                   33.560(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.900(6)
_cell_angle_gamma                90
_cell_volume                     5581.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      3.23
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             2090.968
_exptl_crystal_description       block
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.9920
_diffrn_reflns_Laue_measured_fraction_max 0.9920
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            112072
_diffrn_reflns_point_group_measured_fraction_full 0.9920
_diffrn_reflns_point_group_measured_fraction_max 0.9920
_diffrn_reflns_theta_full        24.9994
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                6916
_reflns_number_total             9722
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5014
_refine_diff_density_min         -0.4327
_refine_diff_density_rms         0.0905
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.6894
_refine_ls_goodness_of_fit_ref   1.0533
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    116
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.0533
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+3.6428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1159
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C24(H24), C32(H32), C35(H35), C37(H37), C41(H41), C43(H43), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C18(H18), C19(H19), C21(H21), C26(H26),
 C29(H29), C30(H30), C31(H31), C33(H33), C36(H36), C38(H38), C39(H39), C42(H42),
  C50(H50)
2.c Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C48(H48a,H48b,
 H48c), C49(H49a,H49b,H49c), C51(H51a,H51b,H51c), C53(H53a,H53b,H53c), C54(H54a,
 H54b,H54c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c),
 C58(H58a,H58b,H58c), C60(H60a,H60b,H60c), C61(H61a,H61b,H61c), C62(H62a,H62b,
 H62c), C63(H63a,H63b,H63c), C59(H59a,H59b,H59c)
;
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_refinement_flags_posn
P1 P 0.24882(5) 0.58531(5) 0.117599(19) 0.02174(16) Uani 1.000000 .
P2 P 0.22945(5) 0.78519(5) 0.12743(2) 0.02335(16) Uani 1.000000 .
Cl3 Cl 0.13852(5) 0.84403(6) 0.07632(2) 0.03938(19) Uani 1.000000 .
Cl4 Cl 0.17301(5) 0.54974(6) 0.05944(2) 0.03805(19) Uani 1.000000 .
N1 N 0.02194(14) 0.72980(15) 0.17492(6) 0.0221(5) Uani 1.000000 .
N2 N 0.49117(14) 0.63875(14) 0.09726(6) 0.0201(4) Uani 1.000000 .
N3 N 0.02853(14) 0.55385(15) 0.16019(6) 0.0200(4) Uani 1.000000 .
N4 N 0.44637(14) 0.80795(15) 0.07882(6) 0.0199(4) Uani 1.000000 .
N5 N 0.16647(14) 0.67041(15) 0.13599(6) 0.0201(4) Uani 1.000000 .
N6 N 0.31145(14) 0.69920(15) 0.10895(6) 0.0199(4) Uani 1.000000 .
C7 C 0.50775(17) 0.54246(19) 0.12050(7) 0.0226(5) Uani 1.000000 .
C8 C 0.54641(18) 0.5505(2) 0.16144(8) 0.0254(6) Uani 1.000000 .
C9 C 0.48700(18) 0.4441(2) 0.10178(8) 0.0278(6) Uani 1.000000 .
C10 C -0.05152(18) 0.5729(2) 0.18254(7) 0.0267(6) Uani 1.000000 .
H10 H -0.09636(18) 0.5204(2) 0.19018(7) 0.0320(7) Uiso 1.000000 R
C11 C 0.1536(2) 0.9477(2) 0.23473(8) 0.0306(6) Uani 1.000000 .
H11 H 0.2023(2) 0.9571(2) 0.25797(8) 0.0367(8) Uiso 1.000000 R
B12 B 0.0769(2) 0.6527(2) 0.15543(8) 0.0195(6) Uani 1.000000 .
C13 C 0.05166(18) 0.83530(19) 0.18801(8) 0.0236(6) Uani 1.000000 .
C14 C 0.54559(17) 0.78751(19) 0.07048(7) 0.0242(6) Uani 1.000000 .
H14 H 0.58721(17) 0.83652(19) 0.05880(7) 0.0290(7) Uiso 1.000000 R
C15 C -0.01489(19) 0.4075(2) 0.11320(7) 0.0265(6) Uani 1.000000 .
C16 C 0.35600(19) 0.8544(2) -0.00332(8) 0.0277(6) Uani 1.000000 .
H16 H 0.40682(19) 0.7984(2) 0.00625(8) 0.0333(7) Uiso 1.000000 R
C17 C 0.04929(18) 0.45030(18) 0.14597(7) 0.0216(5) Uani 1.000000 .
C18 C 0.5637(2) 0.4572(2) 0.18346(8) 0.0336(7) Uani 1.000000 .
H18 H 0.5898(2) 0.4608(2) 0.21124(8) 0.0403(8) Uiso 1.000000 R
C19 C 0.57195(18) 0.68872(19) 0.08153(7) 0.0229(6) Uani 1.000000 .
H19 H 0.63555(18) 0.65685(19) 0.07917(7) 0.0275(7) Uiso 1.000000 R
C20 C 0.01129(19) 0.9233(2) 0.16551(8) 0.0267(6) Uani 1.000000 .
C21 C 0.1170(2) 1.0343(2) 0.21287(9) 0.0357(7) Uani 1.000000 .
H21 H 0.1407(2) 1.1030(2) 0.22110(9) 0.0428(8) Uiso 1.000000 R
C22 C 0.39519(17) 0.90785(18) 0.07070(7) 0.0217(5) Uani 1.000000 .
B23 B 0.4107(2) 0.7144(2) 0.09571(8) 0.0194(6) Uani 1.000000 .
C24 C 0.19788(19) 0.4394(2) 0.20277(8) 0.0320(6) Uani 1.000000 .
H24 H 0.19984(19) 0.5181(2) 0.19972(8) 0.0384(8) Uiso 1.000000 R
C25 C 0.12075(18) 0.8460(2) 0.22342(8) 0.0255(6) Uani 1.000000 .
C26 C -0.05509(19) 0.6753(2) 0.19140(8) 0.0289(6) Uani 1.000000 .
H26 H -0.10240(19) 0.7070(2) 0.20655(8) 0.0347(7) Uiso 1.000000 R
C27 C 0.38947(18) 0.97796(19) 0.10289(8) 0.0256(6) Uani 1.000000 .
C28 C 0.35065(18) 0.93022(19) 0.03139(8) 0.0238(6) Uani 1.000000 .
C29 C 0.5059(2) 0.3534(2) 0.12558(9) 0.0370(7) Uani 1.000000 .
H29 H 0.4922(2) 0.2856(2) 0.11375(9) 0.0444(8) Uiso 1.000000 R
C30 C 0.3329(2) 1.0707(2) 0.09441(9) 0.0345(7) Uani 1.000000 .
H30 H 0.3263(2) 1.1192(2) 0.11554(9) 0.0414(8) Uiso 1.000000 R
C31 C 0.2959(2) 1.0244(2) 0.02480(9) 0.0323(6) Uani 1.000000 .
H31 H 0.2646(2) 1.0415(2) -0.00158(9) 0.0387(8) Uiso 1.000000 R
C32 C -0.06985(19) 0.9107(2) 0.12921(8) 0.0315(6) Uani 1.000000 .
H32 H -0.05686(19) 0.8420(2) 0.11595(8) 0.0378(8) Uiso 1.000000 R
C33 C 0.1545(2) 0.2956(2) 0.14988(9) 0.0361(7) Uani 1.000000 .
H33 H 0.2124(2) 0.2571(2) 0.16171(9) 0.0434(8) Uiso 1.000000 R
C34 C 0.13428(19) 0.3949(2) 0.16525(8) 0.0258(6) Uani 1.000000 .
C35 C 0.56949(19) 0.6574(2) 0.18159(8) 0.0308(6) Uani 1.000000 .
H35 H 0.55780(19) 0.7125(2) 0.16003(8) 0.0369(7) Uiso 1.000000 R
C36 C 0.0462(2) 1.0231(2) 0.17899(8) 0.0339(7) Uani 1.000000 .
H36 H 0.0207(2) 1.0845(2) 0.16460(8) 0.0407(8) Uiso 1.000000 R
C37 C 0.4513(2) 0.4340(2) 0.05715(8) 0.0330(7) Uani 1.000000 .
H37 H 0.4221(2) 0.5037(2) 0.04724(8) 0.0396(8) Uiso 1.000000 R
C38 C 0.0078(2) 0.3069(2) 0.10018(9) 0.0357(7) Uani 1.000000 .
H38 H -0.0356(2) 0.2751(2) 0.07864(9) 0.0429(8) Uiso 1.000000 R
C39 C 0.5437(2) 0.3602(2) 0.16573(9) 0.0404(7) Uani 1.000000 .
H39 H 0.5561(2) 0.2974(2) 0.18125(9) 0.0485(9) Uiso 1.000000 R
C40 C -0.0690(2) 0.9980(2) 0.09780(9) 0.0441(8) Uani 1.000000 .
H40a H -0.0922(14) 1.0645(4) 0.1085(2) 0.0662(12) Uiso 1.000000 GR
H40b H 0.0001(4) 1.0071(11) 0.0914(4) 0.0662(12) Uiso 1.000000 GR
H40c H -0.1143(11) 0.9784(7) 0.0734(2) 0.0662(12) Uiso 1.000000 GR
C41 C 0.1587(2) 0.7508(2) 0.24879(8) 0.0323(6) Uani 1.000000 .
H41 H 0.1190(2) 0.6876(2) 0.23758(8) 0.0388(8) Uiso 1.000000 R
C42 C 0.2866(2) 1.0931(2) 0.05617(9) 0.0366(7) Uani 1.000000 .
H42 H 0.2480(2) 1.1562(2) 0.05127(9) 0.0439(8) Uiso 1.000000 R
C43 C -0.1065(2) 0.4679(2) 0.09283(8) 0.0341(7) Uani 1.000000 .
H43 H -0.0982(2) 0.5438(2) 0.10125(8) 0.0409(8) Uiso 1.000000 R
C44 C 0.4455(2) 0.9568(2) 0.14472(8) 0.0324(6) Uani 1.000000 .
H44 H 0.4459(2) 0.8784(2) 0.14906(8) 0.0389(8) Uiso 1.000000 R
C45 C 0.3914(3) 0.9079(2) -0.03974(9) 0.0483(8) Uani 1.000000 .
H45a H 0.3427(8) 0.9629(11) -0.0500(4) 0.0725(12) Uiso 1.000000 GR
H45b H 0.4582(7) 0.9401(14) -0.03178(16) 0.0725(12) Uiso 1.000000 GR
H45c H 0.3962(15) 0.8549(4) -0.0608(2) 0.0725(12) Uiso 1.000000 GR
C46 C 0.3970(2) 1.0075(3) 0.17867(9) 0.0475(8) Uani 1.000000 .
H46a H 0.4318(10) 0.9828(12) 0.20463(9) 0.0712(12) Uiso 1.000000 GR
H46b H 0.4028(13) 1.0848(3) 0.1771(4) 0.0712(12) Uiso 1.000000 GR
H46c H 0.3252(4) 0.9876(13) 0.1761(4) 0.0712(12) Uiso 1.000000 GR
C48 C -0.1146(2) 0.4642(2) 0.04701(9) 0.0440(8) Uani 1.000000 .
H48a H -0.1249(14) 0.3908(3) 0.03781(9) 0.0660(12) Uiso 1.000000 GR
H48b H -0.1722(9) 0.5076(12) 0.03520(9) 0.0660(12) Uiso 1.000000 GR
H48c H -0.0520(6) 0.4919(14) 0.03860(9) 0.0660(12) Uiso 1.000000 GR
C49 C 0.1467(2) 0.4154(3) 0.23979(9) 0.0478(8) Uani 1.000000 .
H49a H 0.0782(6) 0.4457(14) 0.2362(3) 0.0717(12) Uiso 1.000000 GR
H49b H 0.1425(14) 0.3385(3) 0.2433(4) 0.0717(12) Uiso 1.000000 GR
H49c H 0.1865(8) 0.4467(14) 0.26364(12) 0.0717(12) Uiso 1.000000 GR
C50 C 0.0921(2) 0.2524(2) 0.11789(9) 0.0400(7) Uani 1.000000 .
H50 H 0.1072(2) 0.1846(2) 0.10795(9) 0.0479(9) Uiso 1.000000 R
C51 C 0.5560(2) 0.9929(3) 0.14716(10) 0.0502(9) Uani 1.000000 .
H51a H 0.5581(2) 1.0697(4) 0.1430(6) 0.0752(13) Uiso 1.000000 GR
H51b H 0.5925(4) 0.9753(15) 0.1737(2) 0.0752(13) Uiso 1.000000 GR
H51c H 0.5881(5) 0.9569(12) 0.1263(4) 0.0752(13) Uiso 1.000000 GR
C53 C 0.5422(2) 0.4098(2) 0.03490(9) 0.0426(8) Uani 1.000000 .
H53a H 0.5883(8) 0.4708(6) 0.0371(5) 0.0639(11) Uiso 1.000000 GR
H53b H 0.5783(9) 0.3474(9) 0.0469(4) 0.0639(11) Uiso 1.000000 GR
H53c H 0.5180(3) 0.3958(15) 0.00648(15) 0.0639(11) Uiso 1.000000 GR
C54 C 0.6790(2) 0.6665(3) 0.20027(15) 0.0817(14) Uani 1.000000 .
H54a H 0.6926(6) 0.6159(16) 0.2225(6) 0.122(2) Uiso 1.000000 GR
H54b H 0.7232(2) 0.651(2) 0.1800(2) 0.122(2) Uiso 1.000000 GR
H54c H 0.6923(6) 0.7386(7) 0.2105(8) 0.122(2) Uiso 1.000000 GR
C55 C 0.2697(2) 0.7286(3) 0.24661(11) 0.0575(9) Uani 1.000000 .
H55a H 0.2800(4) 0.7203(18) 0.21843(12) 0.0862(14) Uiso 1.000000 GR
H55b H 0.3109(3) 0.7878(9) 0.2586(6) 0.0862(14) Uiso 1.000000 GR
H55c H 0.2900(5) 0.6633(10) 0.2614(6) 0.0862(14) Uiso 1.000000 GR
C56 C 0.3696(2) 0.3492(2) 0.04715(11) 0.0541(9) Uani 1.000000 .
H56a H 0.3998(4) 0.2788(2) 0.0523(6) 0.0812(14) Uiso 1.000000 GR
H56b H 0.3158(8) 0.3596(11) 0.0640(5) 0.0812(14) Uiso 1.000000 GR
H56c H 0.3409(12) 0.3547(11) 0.01873(19) 0.0812(14) Uiso 1.000000 GR
C57 C 0.2551(2) 0.8000(3) -0.01523(10) 0.0518(9) Uani 1.000000 .
H57a H 0.2365(8) 0.7605(14) 0.0078(2) 0.0777(13) Uiso 1.000000 GR
H57b H 0.2029(4) 0.8532(3) -0.0238(6) 0.0777(13) Uiso 1.000000 GR
H57c H 0.2605(5) 0.7509(13) -0.0375(4) 0.0777(13) Uiso 1.000000 GR
C58 C -0.2045(2) 0.4268(3) 0.10669(9) 0.0464(8) Uani 1.000000 .
H58a H -0.2626(3) 0.4659(11) 0.0928(5) 0.0696(12) Uiso 1.000000 GR
H58b H -0.2124(8) 0.3512(4) 0.1003(5) 0.0696(12) Uiso 1.000000 GR
H58c H -0.2012(7) 0.4370(15) 0.13579(13) 0.0696(12) Uiso 1.000000 GR
C60 C -0.1755(2) 0.9037(3) 0.14240(9) 0.0472(8) Uani 1.000000 .
H60a H -0.1767(5) 0.8458(10) 0.1618(5) 0.0708(12) Uiso 1.000000 GR
H60b H -0.1912(7) 0.9707(6) 0.1550(5) 0.0708(12) Uiso 1.000000 GR
H60c H -0.2262(3) 0.8903(16) 0.11886(13) 0.0708(12) Uiso 1.000000 GR
C61 C 0.3078(2) 0.3997(3) 0.20888(10) 0.0510(9) Uani 1.000000 .
H61a H 0.3086(2) 0.3231(4) 0.2137(6) 0.0765(13) Uiso 1.000000 GR
H61b H 0.3392(5) 0.4148(15) 0.1847(3) 0.0765(13) Uiso 1.000000 GR
H61c H 0.3458(5) 0.4358(12) 0.2321(4) 0.0765(13) Uiso 1.000000 GR
C62 C 0.1408(3) 0.7635(3) 0.29260(10) 0.0687(11) Uani 1.000000 .
H62a H 0.1806(15) 0.8235(13) 0.3047(2) 0.1030(17) Uiso 1.000000 GR
H62b H 0.0686(4) 0.776(2) 0.29362(11) 0.1030(17) Uiso 1.000000 GR
H62c H 0.1618(18) 0.6987(8) 0.3076(2) 0.1030(17) Uiso 1.000000 GR
C63 C 0.4996(3) 0.6825(3) 0.21175(12) 0.0717(12) Uani 1.000000 .
H63a H 0.4291(3) 0.677(2) 0.1989(2) 0.1076(18) Uiso 1.000000 GR
H63b H 0.5110(14) 0.6318(13) 0.2341(4) 0.1076(18) Uiso 1.000000 GR
H63c H 0.5130(14) 0.7545(8) 0.2221(6) 0.1076(18) Uiso 1.000000 GR
C47 C 0.8598(2) 0.7455(2) 0.02935(10) 0.0440(8) Uani 1.000000 .
N52 N 0.7980(2) 0.7594(3) 0.04881(9) 0.0671(9) Uani 1.000000 .
C59 C 0.9367(3) 0.7278(3) 0.00338(11) 0.0625(10) Uani 1.000000 .
H59a H 0.9096(6) 0.6813(15) -0.0189(4) 0.0937(15) Uiso 1.000000 GR
H59b H 0.9564(13) 0.7958(4) -0.0074(6) 0.0937(15) Uiso 1.000000 GR
H59c H 0.9962(7) 0.6945(17) 0.0189(2) 0.0937(15) Uiso 1.000000 GR


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 P2 2.5615(9) . ?
P1 Cl4 2.1184(10) . ?
P1 N5 1.7089(19) . ?
P1 N6 1.7060(19) . ?
P2 Cl3 2.0945(10) . ?
P2 N5 1.7173(19) . ?
P2 N6 1.7142(19) . ?
N1 B12 1.429(3) . ?
N1 C13 1.440(3) . ?
N1 C26 1.409(3) . ?
N2 C7 1.444(3) . ?
N2 C19 1.410(3) . ?
N2 B23 1.430(3) . ?
N3 C10 1.405(3) . ?
N3 B12 1.423(3) . ?
N3 C17 1.431(3) . ?
N4 C14 1.410(3) . ?
N4 C22 1.441(3) . ?
N4 B23 1.419(3) . ?
N5 B12 1.452(3) . ?
N6 B23 1.462(3) . ?
C7 C8 1.403(3) . ?
C7 C9 1.401(3) . ?
C8 C18 1.393(4) . ?
C8 C35 1.522(4) . ?
C9 C29 1.399(4) . ?
C9 C37 1.513(4) . ?
C10 H10 0.9500 . ?
C10 C26 1.329(4) . ?
C11 H11 0.9500 . ?
C11 C21 1.368(4) . ?
C11 C25 1.392(3) . ?
C13 C20 1.407(4) . ?
C13 C25 1.405(3) . ?
C14 H14 0.9500 . ?
C14 C19 1.334(3) . ?
C15 C17 1.404(3) . ?
C15 C38 1.389(4) . ?
C15 C43 1.518(4) . ?
C16 H16 1.0000 . ?
C16 C28 1.517(3) . ?
C16 C45 1.526(4) . ?
C16 C57 1.512(4) . ?
C17 C34 1.409(3) . ?
C18 H18 0.9500 . ?
C18 C39 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C32 1.521(4) . ?
C20 C36 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C36 1.381(4) . ?
C22 C27 1.406(3) . ?
C22 C28 1.399(3) . ?
C24 H24 1.0000 . ?
C24 C34 1.525(4) . ?
C24 C49 1.527(4) . ?
C24 C61 1.532(4) . ?
C25 C41 1.518(4) . ?
C26 H26 0.9500 . ?
C27 C30 1.399(4) . ?
C27 C44 1.520(4) . ?
C28 C31 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C39 1.375(4) . ?
C30 H30 0.9500 . ?
C30 C42 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C42 1.382(4) . ?
C32 H32 1.0000 . ?
C32 C40 1.526(4) . ?
C32 C60 1.533(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(4) . ?
C33 C50 1.376(4) . ?
C35 H35 1.0000 . ?
C35 C54 1.509(4) . ?
C35 C63 1.499(4) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C53 1.536(4) . ?
C37 C56 1.530(4) . ?
C38 H38 0.9500 . ?
C38 C50 1.379(4) . ?
C39 H39 0.9500 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41 1.0000 . ?
C41 C55 1.515(4) . ?
C41 C62 1.530(4) . ?
C42 H42 0.9500 . ?
C43 H43 1.0000 . ?
C43 C48 1.528(4) . ?
C43 C58 1.534(4) . ?
C44 H44 1.0000 . ?
C44 C46 1.526(4) . ?
C44 C51 1.530(4) . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
C56 H56a 0.9800 . ?
C56 H56b 0.9800 . ?
C56 H56c 0.9800 . ?
C57 H57a 0.9800 . ?
C57 H57b 0.9800 . ?
C57 H57c 0.9800 . ?
C58 H58a 0.9800 . ?
C58 H58b 0.9800 . ?
C58 H58c 0.9800 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
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 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C47 N52 1.131(4) . ?
C47 C59 1.450(5) . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 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
Cl4 P1 P2 106.49(4) . . ?
N5 P1 P2 41.74(6) . . ?
N5 P1 Cl4 102.61(7) . . ?
N6 P1 P2 41.62(6) . . ?
N6 P1 Cl4 101.75(7) . . ?
N6 P1 N5 83.36(9) . . ?
Cl3 P2 P1 107.49(4) . . ?
N5 P2 P1 41.49(6) . . ?
N5 P2 Cl3 101.29(7) . . ?
N6 P2 P1 41.38(6) . . ?
N6 P2 Cl3 104.65(8) . . ?
N6 P2 N5 82.87(9) . . ?
C13 N1 B12 129.26(19) . . ?
C26 N1 B12 107.06(19) . . ?
C26 N1 C13 121.02(19) . . ?
C19 N2 C7 120.72(19) . . ?
B23 N2 C7 129.73(19) . . ?
B23 N2 C19 107.05(19) . . ?
B12 N3 C10 107.36(19) . . ?
C17 N3 C10 121.95(19) . . ?
C17 N3 B12 130.7(2) . . ?
C22 N4 C14 123.60(18) . . ?
B23 N4 C14 107.52(19) . . ?
B23 N4 C22 128.89(19) . . ?
P2 N5 P1 96.77(10) . . ?
B12 N5 P1 132.20(17) . . ?
B12 N5 P2 130.88(17) . . ?
P2 N6 P1 97.00(10) . . ?
B23 N6 P1 130.15(16) . . ?
B23 N6 P2 132.28(16) . . ?
C8 C7 N2 118.4(2) . . ?
C9 C7 N2 119.8(2) . . ?
C9 C7 C8 121.8(2) . . ?
C18 C8 C7 118.0(2) . . ?
C35 C8 C7 121.6(2) . . ?
C35 C8 C18 120.4(2) . . ?
C29 C9 C7 117.4(2) . . ?
C37 C9 C7 122.3(2) . . ?
C37 C9 C29 120.2(2) . . ?
H10 C10 N3 125.11(13) . . ?
C26 C10 N3 109.8(2) . . ?
C26 C10 H10 125.11(15) . . ?
C21 C11 H11 119.50(16) . . ?
C25 C11 H11 119.50(16) . . ?
C25 C11 C21 121.0(3) . . ?
N3 B12 N1 106.1(2) . . ?
N5 B12 N1 127.2(2) . . ?
N5 B12 N3 126.7(2) . . ?
C20 C13 N1 119.8(2) . . ?
C25 C13 N1 117.8(2) . . ?
C25 C13 C20 122.4(2) . . ?
H14 C14 N4 125.27(12) . . ?
C19 C14 N4 109.5(2) . . ?
C19 C14 H14 125.27(14) . . ?
C38 C15 C17 117.6(2) . . ?
C43 C15 C17 121.5(2) . . ?
C43 C15 C38 120.9(2) . . ?
C28 C16 H16 107.46(13) . . ?
C45 C16 H16 107.46(16) . . ?
C45 C16 C28 112.9(2) . . ?
C57 C16 H16 107.46(17) . . ?
C57 C16 C28 110.9(2) . . ?
C57 C16 C45 110.5(2) . . ?
C15 C17 N3 119.2(2) . . ?
C34 C17 N3 118.7(2) . . ?
C34 C17 C15 122.1(2) . . ?
H18 C18 C8 119.45(16) . . ?
C39 C18 C8 121.1(3) . . ?
C39 C18 H18 119.45(16) . . ?
C14 C19 N2 109.7(2) . . ?
H19 C19 N2 125.14(12) . . ?
H19 C19 C14 125.14(14) . . ?
C32 C20 C13 121.6(2) . . ?
C36 C20 C13 116.9(2) . . ?
C36 C20 C32 121.5(2) . . ?
H21 C21 C11 119.58(16) . . ?
C36 C21 C11 120.8(2) . . ?
C36 C21 H21 119.58(16) . . ?
C27 C22 N4 118.6(2) . . ?
C28 C22 N4 118.9(2) . . ?
C28 C22 C27 122.5(2) . . ?
N4 B23 N2 106.2(2) . . ?
N6 B23 N2 127.1(2) . . ?
N6 B23 N4 126.6(2) . . ?
C34 C24 H24 107.50(14) . . ?
C49 C24 H24 107.50(17) . . ?
C49 C24 C34 109.9(2) . . ?
C61 C24 H24 107.50(17) . . ?
C61 C24 C34 113.7(2) . . ?
C61 C24 C49 110.5(2) . . ?
C13 C25 C11 117.6(2) . . ?
C41 C25 C11 120.6(2) . . ?
C41 C25 C13 121.8(2) . . ?
C10 C26 N1 109.7(2) . . ?
H26 C26 N1 125.17(13) . . ?
H26 C26 C10 125.17(15) . . ?
C30 C27 C22 117.0(2) . . ?
C44 C27 C22 121.8(2) . . ?
C44 C27 C30 121.1(2) . . ?
C22 C28 C16 122.6(2) . . ?
C31 C28 C16 119.6(2) . . ?
C31 C28 C22 117.8(2) . . ?
H29 C29 C9 119.30(17) . . ?
C39 C29 C9 121.4(3) . . ?
C39 C29 H29 119.30(16) . . ?
H30 C30 C27 119.29(16) . . ?
C42 C30 C27 121.4(3) . . ?
C42 C30 H30 119.29(16) . . ?
H31 C31 C28 119.60(16) . . ?
C42 C31 C28 120.8(3) . . ?
C42 C31 H31 119.60(16) . . ?
H32 C32 C20 107.48(14) . . ?
C40 C32 C20 113.9(2) . . ?
C40 C32 H32 107.48(15) . . ?
C60 C32 C20 110.7(2) . . ?
C60 C32 H32 107.48(16) . . ?
C60 C32 C40 109.5(2) . . ?
C34 C33 H33 119.42(16) . . ?
C50 C33 H33 119.42(17) . . ?
C50 C33 C34 121.2(3) . . ?
C24 C34 C17 121.1(2) . . ?
C33 C34 C17 117.4(2) . . ?
C33 C34 C24 121.5(2) . . ?
H35 C35 C8 107.04(14) . . ?
C54 C35 C8 112.1(2) . . ?
C54 C35 H35 107.0(2) . . ?
C63 C35 C8 112.4(2) . . ?
C63 C35 H35 107.0(2) . . ?
C63 C35 C54 110.9(3) . . ?
C21 C36 C20 121.2(3) . . ?
H36 C36 C20 119.41(16) . . ?
H36 C36 C21 119.41(16) . . ?
H37 C37 C9 108.05(13) . . ?
C53 C37 C9 109.7(2) . . ?
C53 C37 H37 108.05(15) . . ?
C56 C37 C9 113.1(2) . . ?
C56 C37 H37 108.05(16) . . ?
C56 C37 C53 109.7(2) . . ?
H38 C38 C15 119.35(16) . . ?
C50 C38 C15 121.3(3) . . ?
C50 C38 H38 119.35(17) . . ?
C29 C39 C18 120.3(3) . . ?
H39 C39 C18 119.84(16) . . ?
H39 C39 C29 119.84(16) . . ?
H40a C40 C32 109.5 . . ?
H40b C40 C32 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C32 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41 C41 C25 107.57(14) . . ?
C55 C41 C25 111.7(2) . . ?
C55 C41 H41 107.57(18) . . ?
C62 C41 C25 111.9(2) . . ?
C62 C41 H41 107.57(19) . . ?
C62 C41 C55 110.3(3) . . ?
C31 C42 C30 120.5(2) . . ?
H42 C42 C30 119.76(16) . . ?
H42 C42 C31 119.76(16) . . ?
H43 C43 C15 107.67(14) . . ?
C48 C43 C15 112.3(2) . . ?
C48 C43 H43 107.67(16) . . ?
C58 C43 C15 110.9(2) . . ?
C58 C43 H43 107.67(16) . . ?
C58 C43 C48 110.4(2) . . ?
H44 C44 C27 107.52(14) . . ?
C46 C44 C27 114.3(2) . . ?
C46 C44 H44 107.52(16) . . ?
C51 C44 C27 110.0(2) . . ?
C51 C44 H44 107.52(17) . . ?
C51 C44 C46 109.7(2) . . ?
H45a C45 C16 109.5 . . ?
H45b C45 C16 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C16 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H46a C46 C44 109.5 . . ?
H46b C46 C44 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C44 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H48a C48 C43 109.5 . . ?
H48b C48 C43 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C43 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 C24 109.5 . . ?
H49b C49 C24 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C24 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C38 C50 C33 120.4(3) . . ?
H50 C50 C33 119.78(17) . . ?
H50 C50 C38 119.78(17) . . ?
H51a C51 C44 109.5 . . ?
H51b C51 C44 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C44 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H53a C53 C37 109.5 . . ?
H53b C53 C37 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C37 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H54a C54 C35 109.5 . . ?
H54b C54 C35 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C35 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
H55a C55 C41 109.5 . . ?
H55b C55 C41 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C41 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
H56a C56 C37 109.5 . . ?
H56b C56 C37 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C37 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H57a C57 C16 109.5 . . ?
H57b C57 C16 109.5 . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 C16 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 109.5 . . ?
H58a C58 C43 109.5 . . ?
H58b C58 C43 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 C43 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H60a C60 C32 109.5 . . ?
H60b C60 C32 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C32 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H61a C61 C24 109.5 . . ?
H61b C61 C24 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C24 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H62a C62 C41 109.5 . . ?
H62b C62 C41 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C41 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
H63a C63 C35 109.5 . . ?
H63b C63 C35 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C35 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
C59 C47 N52 178.4(4) . . ?
H59a C59 C47 109.5 . . ?
H59b C59 C47 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C47 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N5 B12 N1 170.1(2) . . . . ?
P1 N5 B12 N3 -7.4(2) . . . . ?
P1 N6 B23 N2 -18.7(2) . . . . ?
P1 N6 B23 N4 161.6(2) . . . . ?
P2 N5 B12 N1 -4.3(2) . . . . ?
P2 N5 B12 N3 178.2(2) . . . . ?
P2 N6 B23 N2 150.6(2) . . . . ?
P2 N6 B23 N4 -29.1(2) . . . . ?
N1 B12 N3 C10 -1.0(2) . . . . ?
N1 B12 N3 C17 178.16(17) . . . . ?
N1 C13 C20 C32 4.9(3) . . . . ?
N1 C13 C20 C36 -177.6(2) . . . . ?
N1 C13 C25 C11 176.5(2) . . . . ?
N1 C13 C25 C41 -3.7(3) . . . . ?
N1 C26 C10 N3 0.7(2) . . . . ?
N2 C7 C8 C18 -179.0(2) . . . . ?
N2 C7 C8 C35 0.8(3) . . . . ?
N2 C7 C9 C29 179.1(2) . . . . ?
N2 C7 C9 C37 2.5(3) . . . . ?
N2 C19 C14 N4 0.7(2) . . . . ?
N2 B23 N4 C14 0.2(2) . . . . ?
N2 B23 N4 C22 -179.95(17) . . . . ?
N3 C17 C15 C38 179.8(2) . . . . ?
N3 C17 C15 C43 -0.7(3) . . . . ?
N3 C17 C34 C24 5.3(3) . . . . ?
N3 C17 C34 C33 -177.9(2) . . . . ?
N4 C22 C27 C30 -175.4(2) . . . . ?
N4 C22 C27 C44 7.0(2) . . . . ?
N4 C22 C28 C16 -1.4(2) . . . . ?
N4 C22 C28 C31 175.9(2) . . . . ?
C7 C8 C18 C39 0.1(3) . . . . ?
C7 C8 C35 C54 -122.0(3) . . . . ?
C7 C8 C35 C63 112.3(3) . . . . ?
C7 C9 C29 C39 -0.3(3) . . . . ?
C7 C9 C37 C53 96.8(3) . . . . ?
C7 C9 C37 C56 -140.3(3) . . . . ?
C8 C18 C39 C29 -0.1(3) . . . . ?
C9 C29 C39 C18 0.2(3) . . . . ?
C11 C21 C36 C20 -1.4(3) . . . . ?
C11 C25 C13 C20 -3.7(3) . . . . ?
C11 C25 C41 C55 -69.7(3) . . . . ?
C11 C25 C41 C62 54.5(3) . . . . ?
C13 C20 C32 C40 -152.3(2) . . . . ?
C13 C20 C32 C60 83.7(3) . . . . ?
C13 C20 C36 C21 0.0(3) . . . . ?
C13 C25 C41 C55 110.4(3) . . . . ?
C13 C25 C41 C62 -125.4(3) . . . . ?
C15 C17 C34 C24 -175.1(2) . . . . ?
C15 C17 C34 C33 1.6(3) . . . . ?
C15 C38 C50 C33 1.8(3) . . . . ?
C16 C28 C22 C27 -179.5(2) . . . . ?
C16 C28 C31 C42 177.6(2) . . . . ?
C17 C34 C24 C49 81.2(3) . . . . ?
C17 C34 C24 C61 -154.3(2) . . . . ?
C17 C34 C33 C50 -1.8(3) . . . . ?
C22 C27 C30 C42 -1.2(3) . . . . ?
C22 C27 C44 C46 -153.6(3) . . . . ?
C22 C27 C44 C51 82.5(3) . . . . ?
C22 C28 C31 C42 0.3(3) . . . . ?
C24 C34 C33 C50 174.9(2) . . . . ?
C27 C30 C42 C31 -0.7(3) . . . . ?
C28 C31 C42 C30 1.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
