# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2143487'
loop_
_audit_author_name
_audit_author_address
'Guillaume Belanger-Chabot'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
'1-azido-2,3,4,5-tetraphenylborole pyridine adduct'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H25 B Cl0.03 N3.92'
_chemical_formula_weight         488.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1028(4)
_cell_length_b                   10.3516(4)
_cell_length_c                   14.1317(3)
_cell_angle_alpha                76.623(3)
_cell_angle_beta                 78.356(3)
_cell_angle_gamma                64.759(4)
_cell_volume                     1291.55(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12460
_cell_measurement_theta_min      3.2700
_cell_measurement_theta_max      76.9940

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26748
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.237
_diffrn_reflns_theta_max         77.508
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5395
_reflns_number_gt                4822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+0.2822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5395
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5861(2) 0.6065(2) 0.06681(15) 0.0288(4) Uani 0.972(2) 1 d . . P A 1
N2 N 0.71108(12) 0.59906(11) 0.06065(7) 0.0281(3) Uani 0.972(2) 1 d . . P A 1
N3 N 0.82880(13) 0.59182(13) 0.05190(8) 0.0375(3) Uani 0.972(2) 1 d . . P A 1
Cl1 Cl 0.601(3) 0.618(3) 0.0428(15) 0.0288(4) Uani 0.028(2) 1 d . . P A 2
C1 C 0.61031(13) 0.44889(12) 0.24000(8) 0.0260(2) Uani 1 1 d . . . . .
C4 C 0.50123(13) 0.71780(12) 0.23217(8) 0.0252(2) Uani 1 1 d . . . . .
C3 C 0.58851(12) 0.64884(12) 0.30535(8) 0.0247(2) Uani 1 1 d . . . . .
C2 C 0.65720(12) 0.48726(12) 0.30860(8) 0.0251(2) Uani 1 1 d . . . . .
B1 B 0.50979(15) 0.59616(14) 0.17455(9) 0.0263(3) Uani 1 1 d . . . . .
C1_1 C 0.67265(13) 0.30599(12) 0.20819(8) 0.0268(2) Uani 1 1 d . . . . .
C2_1 C 0.58087(14) 0.25450(13) 0.18036(8) 0.0288(2) Uani 1 1 d . . . . .
H2_1 H 0.477164 0.307745 0.188056 0.035 Uiso 1 1 calc R U . . .
C3_1 C 0.63910(15) 0.12663(13) 0.14163(9) 0.0324(3) Uani 1 1 d . . . . .
H3_1 H 0.575176 0.092750 0.123859 0.039 Uiso 1 1 calc R U . . .
C4_1 C 0.78996(16) 0.04892(14) 0.12902(9) 0.0354(3) Uani 1 1 d . . . . .
H4_1 H 0.829785 -0.037432 0.101544 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.88335(15) 0.09734(14) 0.15663(10) 0.0358(3) Uani 1 1 d . . . . .
H5_1 H 0.986933 0.043448 0.148753 0.043 Uiso 1 1 calc R U . . .
C6_1 C 0.82508(14) 0.22438(14) 0.19566(9) 0.0318(3) Uani 1 1 d . . . . .
H6_1 H 0.889661 0.256683 0.214252 0.038 Uiso 1 1 calc R U . . .
C1_2 C 0.76546(13) 0.38989(12) 0.37772(8) 0.0254(2) Uani 1 1 d . . . . .
C2_2 C 0.75741(13) 0.26053(13) 0.42964(9) 0.0292(2) Uani 1 1 d . . . . .
H2_2 H 0.684205 0.232719 0.418660 0.035 Uiso 1 1 calc R U . . .
C3_2 C 0.85511(14) 0.17225(14) 0.49705(9) 0.0343(3) Uani 1 1 d . . . . .
H3_2 H 0.847829 0.084927 0.532069 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.96304(15) 0.21035(15) 0.51367(9) 0.0354(3) Uani 1 1 d . . . . .
H4_2 H 1.028530 0.150440 0.560789 0.042 Uiso 1 1 calc R U . . .
C5_2 C 0.97507(14) 0.33663(14) 0.46110(9) 0.0330(3) Uani 1 1 d . . . . .
H5_2 H 1.050284 0.362415 0.471108 0.040 Uiso 1 1 calc R U . . .
C6_2 C 0.87694(13) 0.42532(13) 0.39380(9) 0.0286(2) Uani 1 1 d . . . . .
H6_2 H 0.885871 0.511612 0.358093 0.034 Uiso 1 1 calc R U . . .
C1_3 C 0.61858(12) 0.72010(12) 0.37359(8) 0.0259(2) Uani 1 1 d . . . . .
C2_3 C 0.59789(13) 0.68061(13) 0.47510(8) 0.0287(2) Uani 1 1 d . . . . .
H2_3 H 0.568798 0.602398 0.502204 0.034 Uiso 1 1 calc R U . . .
C3_3 C 0.61961(14) 0.75506(15) 0.53678(9) 0.0337(3) Uani 1 1 d . . . . .
H3_3 H 0.604146 0.728402 0.605798 0.040 Uiso 1 1 calc R U . . .
C4_3 C 0.66386(14) 0.86828(14) 0.49761(10) 0.0359(3) Uani 1 1 d . . . . .
H4_3 H 0.677162 0.920005 0.539843 0.043 Uiso 1 1 calc R U . . .
C5_3 C 0.68870(14) 0.90599(14) 0.39682(10) 0.0335(3) Uani 1 1 d . . . . .
H5_3 H 0.720936 0.982175 0.369993 0.040 Uiso 1 1 calc R U . . .
C6_3 C 0.66630(13) 0.83205(13) 0.33533(9) 0.0288(2) Uani 1 1 d . . . . .
H6_3 H 0.683665 0.857938 0.266374 0.035 Uiso 1 1 calc R U . . .
C1_4 C 0.40765(12) 0.87306(12) 0.20908(8) 0.0254(2) Uani 1 1 d . . . . .
C2_4 C 0.33585(14) 0.96228(14) 0.28064(8) 0.0304(3) Uani 1 1 d . . . . .
H2_4 H 0.349747 0.922675 0.347369 0.037 Uiso 1 1 calc R U . . .
C3_4 C 0.24501(14) 1.10706(14) 0.25614(9) 0.0340(3) Uani 1 1 d . . . . .
H3_4 H 0.197257 1.165055 0.306062 0.041 Uiso 1 1 calc R U . . .
C4_4 C 0.22340(14) 1.16784(13) 0.15900(9) 0.0320(3) Uani 1 1 d . . . . .
H4_4 H 0.162395 1.267385 0.142128 0.038 Uiso 1 1 calc R U . . .
C5_4 C 0.29205(14) 1.08131(14) 0.08695(9) 0.0315(3) Uani 1 1 d . . . . .
H5_4 H 0.277781 1.121757 0.020361 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.38140(14) 0.93606(13) 0.11171(8) 0.0292(2) Uani 1 1 d . . . . .
H6_4 H 0.425836 0.877865 0.061683 0.035 Uiso 1 1 calc R U . . .
C1_5 C 0.29263(13) 0.63126(13) 0.08564(8) 0.0281(2) Uani 1 1 d . . . . .
H1_5 H 0.352979 0.635112 0.024961 0.034 Uiso 1 1 calc R U . . .
N1_5 N 0.34779(11) 0.61126(10) 0.16933(7) 0.0261(2) Uani 1 1 d . . . . .
C2_5 C 0.14945(15) 0.64638(14) 0.08614(9) 0.0333(3) Uani 1 1 d . . . . .
H2_5 H 0.112225 0.659770 0.026417 0.040 Uiso 1 1 calc R U . . .
C3_5 C 0.06144(15) 0.64178(15) 0.17428(10) 0.0369(3) Uani 1 1 d . . . . .
H3_5 H -0.036720 0.651093 0.176173 0.044 Uiso 1 1 calc R U . . .
C4_5 C 0.11909(16) 0.62325(17) 0.26032(10) 0.0403(3) Uani 1 1 d . . . . .
H4_5 H 0.060194 0.621041 0.321770 0.048 Uiso 1 1 calc R U . . .
C5_5 C 0.26146(15) 0.60826(15) 0.25552(9) 0.0339(3) Uani 1 1 d . . . . .
H5_5 H 0.300563 0.595402 0.314392 0.041 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 N2 1.218(2) . ?
N1 B1 1.564(2) . ?
N2 N3 1.1419(16) . ?
Cl1 B1 1.91(2) . ?
C1 C2 1.3586(16) . ?
C1 C1_1 1.4784(15) . ?
C1 B1 1.6178(17) . ?
C4 C3 1.3588(16) . ?
C4 C1_4 1.4729(16) . ?
C4 B1 1.6153(16) . ?
C3 C1_3 1.4849(15) . ?
C3 C2 1.5062(15) . ?
C2 C1_2 1.4838(16) . ?
B1 N1_5 1.5917(16) . ?
C1_1 C2_1 1.4015(16) . ?
C1_1 C6_1 1.4022(18) . ?
C2_1 C3_1 1.3925(17) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.383(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3914(19) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3873(17) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.3960(16) . ?
C1_2 C2_2 1.3973(16) . ?
C2_2 C3_2 1.3871(18) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3830(19) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3875(19) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3894(17) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.3961(16) . ?
C1_3 C6_3 1.3961(17) . ?
C2_3 C3_3 1.3909(17) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.388(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.388(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3882(17) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.4024(16) . ?
C1_4 C6_4 1.4048(16) . ?
C2_4 C3_4 1.3868(18) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3900(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3883(18) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3873(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 N1_5 1.3440(15) . ?
C1_5 C2_5 1.3857(18) . ?
C1_5 H1_5 0.9500 . ?
N1_5 C5_5 1.3498(16) . ?
C2_5 C3_5 1.3806(19) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.3918(19) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3684(19) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?

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
N2 N1 B1 113.30(15) . . ?
N3 N2 N1 177.90(14) . . ?
C2 C1 C1_1 127.04(11) . . ?
C2 C1 B1 107.65(10) . . ?
C1_1 C1 B1 122.82(10) . . ?
C3 C4 C1_4 128.41(10) . . ?
C3 C4 B1 107.51(10) . . ?
C1_4 C4 B1 124.02(10) . . ?
C4 C3 C1_3 125.64(10) . . ?
C4 C3 C2 111.76(10) . . ?
C1_3 C3 C2 122.58(10) . . ?
C1 C2 C1_2 127.15(10) . . ?
C1 C2 C3 111.26(10) . . ?
C1_2 C2 C3 121.56(10) . . ?
N1 B1 N1_5 106.85(11) . . ?
N1 B1 C4 114.12(11) . . ?
N1_5 B1 C4 109.68(9) . . ?
N1 B1 C1 109.67(11) . . ?
N1_5 B1 C1 115.24(9) . . ?
C4 B1 C1 101.47(9) . . ?
N1_5 B1 Cl1 107.1(8) . . ?
C4 B1 Cl1 111.9(7) . . ?
C1 B1 Cl1 111.6(8) . . ?
C2_1 C1_1 C6_1 117.73(11) . . ?
C2_1 C1_1 C1 120.36(11) . . ?
C6_1 C1_1 C1 121.63(10) . . ?
C3_1 C2_1 C1_1 121.12(12) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C4_1 C3_1 C2_1 120.03(11) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 119.93(11) . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 119.94(12) . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 121.24(12) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C1_1 C6_1 H6_1 119.4 . . ?
C6_2 C1_2 C2_2 118.04(11) . . ?
C6_2 C1_2 C2 121.21(10) . . ?
C2_2 C1_2 C2 120.75(10) . . ?
C3_2 C2_2 C1_2 120.74(11) . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C4_2 C3_2 C2_2 120.53(12) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C3_2 C4_2 C5_2 119.58(12) . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C4_2 C5_2 C6_2 119.90(12) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 121.18(11) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C1_2 C6_2 H6_2 119.4 . . ?
C2_3 C1_3 C6_3 118.81(10) . . ?
C2_3 C1_3 C3 122.06(10) . . ?
C6_3 C1_3 C3 119.11(10) . . ?
C3_3 C2_3 C1_3 120.40(11) . . ?
C3_3 C2_3 H2_3 119.8 . . ?
C1_3 C2_3 H2_3 119.8 . . ?
C4_3 C3_3 C2_3 120.07(11) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.07(11) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 119.79(12) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C1_3 120.81(11) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C1_3 C6_3 H6_3 119.6 . . ?
C2_4 C1_4 C6_4 117.09(11) . . ?
C2_4 C1_4 C4 123.23(10) . . ?
C6_4 C1_4 C4 119.61(10) . . ?
C3_4 C2_4 C1_4 121.45(11) . . ?
C3_4 C2_4 H2_4 119.3 . . ?
C1_4 C2_4 H2_4 119.3 . . ?
C2_4 C3_4 C4_4 120.42(11) . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C5_4 C4_4 C3_4 119.19(11) . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C6_4 C5_4 C4_4 120.32(11) . . ?
C6_4 C5_4 H5_4 119.8 . . ?
C4_4 C5_4 H5_4 119.8 . . ?
C5_4 C6_4 C1_4 121.50(11) . . ?
C5_4 C6_4 H6_4 119.2 . . ?
C1_4 C6_4 H6_4 119.2 . . ?
N1_5 C1_5 C2_5 121.29(11) . . ?
N1_5 C1_5 H1_5 119.4 . . ?
C2_5 C1_5 H1_5 119.4 . . ?
C1_5 N1_5 C5_5 119.47(11) . . ?
C1_5 N1_5 B1 124.20(10) . . ?
C5_5 N1_5 B1 116.29(9) . . ?
C3_5 C2_5 C1_5 119.35(11) . . ?
C3_5 C2_5 H2_5 120.3 . . ?
C1_5 C2_5 H2_5 120.3 . . ?
C2_5 C3_5 C4_5 118.82(12) . . ?
C2_5 C3_5 H3_5 120.6 . . ?
C4_5 C3_5 H3_5 120.6 . . ?
C5_5 C4_5 C3_5 119.34(12) . . ?
C5_5 C4_5 H4_5 120.3 . . ?
C3_5 C4_5 H4_5 120.3 . . ?
N1_5 C5_5 C4_5 121.73(11) . . ?
N1_5 C5_5 H5_5 119.1 . . ?
C4_5 C5_5 H5_5 119.1 . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_PPh4[5]
_database_code_depnum_ccdc_archive 'CCDC 2143489'
loop_
_audit_author_name
_audit_author_address
'Guillaume Belanger-Chabot'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'tetraphenylphosphonium diazido-2,3,4,5-tetraphenylborolate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 B N6 P'
_chemical_formula_sum            'C52 H40 B N6 P'
_chemical_formula_weight         790.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3755(7)
_cell_length_b                   17.1250(9)
_cell_length_c                   23.2382(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.498(2)
_cell_angle_gamma                90
_cell_volume                     4121.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7126
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.45


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.0490
1.00 0.00 1.00 0.0240
-1.00 0.00 -1.00 0.0680
1.00 0.00 -1.00 0.1170
-1.00 0.00 1.00 0.1290
0.00 -1.00 1.00 0.0720
0.00 1.00 -1.00 0.0530
0.00 1.00 0.00 0.0940
1.00 -1.00 1.00 0.0260
0.00 0.00 1.00 0.0930

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            23699
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             8167
_reflns_number_gt                5892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms XXX 
and XXX of the residue YYY were restrained to the same value with similarity 
restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+2.9202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0139(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8167
_refine_ls_number_parameters     561
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.25716(6) 0.18228(3) 0.67876(2) 0.01803(16) Uani 1 1 d . . . . .
C1 C 0.2090(2) 0.28078(13) 0.66214(9) 0.0184(5) Uani 1 1 d . . . . .
C4 C 0.1334(3) 0.43359(15) 0.64076(11) 0.0299(6) Uani 1 1 d . . . . .
H4 H 0.1088 0.4862 0.6334 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1693(3) 0.38663(15) 0.59609(11) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.1680 0.4071 0.5581 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2071(3) 0.31014(14) 0.60616(10) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.2315 0.2780 0.5753 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1334(3) 0.40393(14) 0.69633(11) 0.0265(6) Uani 1 1 d . . . . .
H5 H 0.1084 0.4361 0.7270 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1698(3) 0.32724(13) 0.70693(10) 0.0228(5) Uani 1 1 d . . . . .
H6 H 0.1681 0.3064 0.7448 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2831(3) 0.12915(13) 0.61396(9) 0.0192(5) Uani 1 1 d . . . . .
C8 C 0.4014(3) 0.13849(13) 0.58920(9) 0.0215(5) Uani 1 1 d . . . . .
H8 H 0.4663 0.1707 0.6074 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4238(3) 0.10065(13) 0.53806(9) 0.0217(5) Uani 1 1 d . . . . .
H9 H 0.5041 0.1067 0.5210 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3274(3) 0.05345(13) 0.51180(9) 0.0212(5) Uani 1 1 d . . . . .
H10 H 0.3422 0.0276 0.4766 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2104(3) 0.04404(13) 0.53664(9) 0.0223(5) Uani 1 1 d . . . . .
H11 H 0.1458 0.0114 0.5186 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1870(3) 0.08182(13) 0.58756(9) 0.0216(5) Uani 1 1 d . . . . .
H12 H 0.1065 0.0757 0.6044 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4045(2) 0.17870(12) 0.72344(9) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.4502(3) 0.24343(14) 0.75448(10) 0.0247(6) Uani 1 1 d . . . . .
H14 H 0.4088 0.2926 0.7492 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5714(3) 0.09965(15) 0.76951(10) 0.0275(6) Uani 1 1 d . . . . .
H17 H 0.6129 0.0506 0.7750 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5567(3) 0.23596(15) 0.79323(10) 0.0296(6) Uani 1 1 d . . . . .
H15 H 0.5881 0.2800 0.8146 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6169(3) 0.16444(15) 0.80066(10) 0.0290(6) Uani 1 1 d . . . . .
H16 H 0.6898 0.1594 0.8272 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4665(3) 0.10640(14) 0.73076(10) 0.0239(5) Uani 1 1 d . . . . .
H18 H 0.4362 0.0623 0.7091 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1312(3) 0.14139(13) 0.71891(9) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.1603(3) 0.10245(13) 0.77119(10) 0.0243(6) Uani 1 1 d . . . . .
H20 H 0.2475 0.0953 0.7850 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0605(3) 0.07451(13) 0.80258(11) 0.0283(6) Uani 1 1 d . . . . .
H21 H 0.0792 0.0476 0.8379 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0669(3) 0.08587(14) 0.78240(11) 0.0290(6) Uani 1 1 d . . . . .
H22 H -0.1350 0.0670 0.8041 0.035 Uiso 1 1 calc R U . . .
C23 C -0.0955(3) 0.12462(14) 0.73076(10) 0.0281(6) Uani 1 1 d . . . . .
H23 H -0.1828 0.1320 0.7171 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0034(3) 0.15254(14) 0.69911(10) 0.0237(5) Uani 1 1 d . . . . .
H24 H -0.0160 0.1793 0.6639 0.028 Uiso 1 1 calc R U . . .
N3_4 N 0.0674(2) 0.70471(11) 0.51082(9) 0.0252(5) Uani 1 1 d D U . . .
N1_4 N 0.1013(4) 0.6163(3) 0.5891(2) 0.0612(14) Uani 0.759(7) 1 d D U P A 1
N2_4 N 0.0886(4) 0.6598(2) 0.55120(17) 0.0331(9) Uani 0.759(7) 1 d D U P A 1
N1A_4 N 0.0956(13) 0.5802(5) 0.5536(6) 0.050(3) Uani 0.241(7) 1 d D U P A 2
N2A_4 N 0.0900(14) 0.6390(4) 0.5294(6) 0.0374(17) Uani 0.241(7) 1 d D U P A 2
C1_1 C 0.2285(2) 0.80944(12) 0.55935(9) 0.0177(5) Uani 1 1 d . . . . .
B1_1 B 0.1801(3) 0.76301(15) 0.50070(10) 0.0194(6) Uani 1 1 d . . . . .
C2_1 C 0.3544(2) 0.79048(12) 0.57158(9) 0.0172(5) Uani 1 1 d . . . . .
C3_1 C 0.4010(2) 0.73093(12) 0.52998(9) 0.0171(5) Uani 1 1 d . . . . .
C4_1 C 0.3112(2) 0.71850(13) 0.48568(9) 0.0186(5) Uani 1 1 d . . . . .
C1_2 C 0.1446(2) 0.85709(12) 0.59409(9) 0.0176(5) Uani 1 1 d . . . . .
C2_2 C 0.0176(3) 0.87273(13) 0.57243(9) 0.0206(5) Uani 1 1 d . . . . .
H2_2 H -0.0100 0.8539 0.5353 0.025 Uiso 1 1 calc R U . . .
C3_2 C -0.0688(3) 0.91495(14) 0.60376(10) 0.0244(5) Uani 1 1 d . . . . .
H3_2 H -0.1538 0.9247 0.5878 0.029 Uiso 1 1 calc R U . . .
C4_2 C -0.0308(3) 0.94286(13) 0.65835(10) 0.0237(5) Uani 1 1 d . . . . .
H4_2 H -0.0893 0.9719 0.6799 0.028 Uiso 1 1 calc R U . . .
C5_2 C 0.0930(3) 0.92788(13) 0.68088(9) 0.0207(5) Uani 1 1 d . . . . .
H5_2 H 0.1195 0.9467 0.7182 0.025 Uiso 1 1 calc R U . . .
C6_2 C 0.1787(3) 0.88577(13) 0.64973(9) 0.0202(5) Uani 1 1 d . . . . .
H6_2 H 0.2631 0.8759 0.6664 0.024 Uiso 1 1 calc R U . . .
C7_2 C 0.4473(2) 0.82555(12) 0.61534(9) 0.0157(5) Uani 1 1 d . . . . .
C8_2 C 0.4790(2) 0.90430(13) 0.61013(9) 0.0184(5) Uani 1 1 d . . . . .
H8_2 H 0.4370 0.9345 0.5803 0.022 Uiso 1 1 calc R U . . .
C9_2 C 0.5706(3) 0.93947(14) 0.64766(9) 0.0217(5) Uani 1 1 d . . . . .
H9_2 H 0.5918 0.9930 0.6431 0.026 Uiso 1 1 calc R U . . .
C10_2 C 0.6311(3) 0.89606(15) 0.69186(10) 0.0245(5) Uani 1 1 d . . . . .
H10_2 H 0.6941 0.9197 0.7176 0.029 Uiso 1 1 calc R U . . .
C11_2 C 0.5994(3) 0.81824(14) 0.69839(10) 0.0233(5) Uani 1 1 d . . . . .
H11_2 H 0.6395 0.7888 0.7292 0.028 Uiso 1 1 calc R U . . .
C12_2 C 0.5093(2) 0.78282(13) 0.66019(9) 0.0199(5) Uani 1 1 d . . . . .
H12_2 H 0.4896 0.7291 0.6646 0.024 Uiso 1 1 calc R U . . .
C13_2 C 0.5246(2) 0.68748(13) 0.54091(9) 0.0179(5) Uani 1 1 d . . . . .
C14_2 C 0.6445(2) 0.72398(14) 0.54622(9) 0.0209(5) Uani 1 1 d . . . . .
H14_2 H 0.6495 0.7793 0.5441 0.025 Uiso 1 1 calc R U . . .
C15_2 C 0.7571(3) 0.68056(15) 0.55462(10) 0.0254(5) Uani 1 1 d . . . . .
H15_2 H 0.8386 0.7060 0.5571 0.031 Uiso 1 1 calc R U . . .
C16_2 C 0.7503(3) 0.59955(15) 0.55945(10) 0.0279(6) Uani 1 1 d . . . . .
H16_2 H 0.8271 0.5697 0.5654 0.033 Uiso 1 1 calc R U . . .
C17_2 C 0.6319(3) 0.56278(14) 0.55553(10) 0.0248(6) Uani 1 1 d . . . . .
H17_2 H 0.6272 0.5076 0.5592 0.030 Uiso 1 1 calc R U . . .
C18_2 C 0.5197(3) 0.60618(13) 0.54618(9) 0.0206(5) Uani 1 1 d . . . . .
H18_2 H 0.4385 0.5804 0.5433 0.025 Uiso 1 1 calc R U . . .
C19_2 C 0.3294(2) 0.67425(12) 0.43231(9) 0.0185(5) Uani 1 1 d . . . . .
C20_2 C 0.4505(2) 0.66064(13) 0.41082(9) 0.0200(5) Uani 1 1 d . . . . .
H20_2 H 0.5262 0.6759 0.4331 0.024 Uiso 1 1 calc R U . . .
C21_2 C 0.4623(3) 0.62541(14) 0.35772(10) 0.0227(5) Uani 1 1 d . . . . .
H21_2 H 0.5456 0.6166 0.3441 0.027 Uiso 1 1 calc R U . . .
C22_2 C 0.3535(3) 0.60295(14) 0.32435(10) 0.0263(6) Uani 1 1 d . . . . .
H22_2 H 0.3617 0.5794 0.2877 0.032 Uiso 1 1 calc R U . . .
C23_2 C 0.2331(3) 0.61510(15) 0.34481(10) 0.0271(6) Uani 1 1 d . . . . .
H23_2 H 0.1582 0.5991 0.3223 0.032 Uiso 1 1 calc R U . . .
C24_2 C 0.2200(3) 0.65045(14) 0.39790(10) 0.0241(5) Uani 1 1 d . . . . .
H24_2 H 0.1363 0.6587 0.4112 0.029 Uiso 1 1 calc R U . . .
N1_3 N 0.2585(3) 0.90194(15) 0.40279(11) 0.0428(7) Uani 1 1 d . . . . .
N2_3 N 0.1956(2) 0.86044(12) 0.42755(8) 0.0242(5) Uani 1 1 d . . . . .
N3_3 N 0.1223(2) 0.81776(11) 0.45104(8) 0.0215(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C19 1.794(2) . ?
P1 C7 1.794(2) . ?
P1 C1 1.795(2) . ?
P1 C13 1.796(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.394(3) . ?
C4 C3 1.382(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C3 C2 1.383(3) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 C12 1.397(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C17 C18 1.374(4) . ?
C17 C16 1.392(4) . ?
C17 H17 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(4) . ?
C19 C20 1.402(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N3_4 N2A_4 1.222(3) . ?
N3_4 N2_4 1.223(3) . ?
N3_4 B1_1 1.566(3) . ?
N1_4 N2_4 1.153(4) . ?
N1A_4 N2A_4 1.153(4) . ?
C1_1 C2_1 1.359(3) . ?
C1_1 C1_2 1.470(3) . ?
C1_1 B1_1 1.631(3) . ?
B1_1 N3_3 1.576(3) . ?
B1_1 C4_1 1.616(4) . ?
C2_1 C7_2 1.484(3) . ?
C2_1 C3_1 1.505(3) . ?
C3_1 C4_1 1.362(3) . ?
C3_1 C13_2 1.491(3) . ?
C4_1 C19_2 1.475(3) . ?
C1_2 C2_2 1.407(3) . ?
C1_2 C6_2 1.408(3) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.390(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.381(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.384(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.395(3) . ?
C7_2 C12_2 1.398(3) . ?
C8_2 C9_2 1.388(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.386(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.383(3) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.389(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.391(4) . ?
C13_2 C18_2 1.399(3) . ?
C14_2 C15_2 1.388(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.394(4) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.378(4) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.387(4) . ?
C17_2 H17_2 0.9500 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.400(3) . ?
C19_2 C24_2 1.408(3) . ?
C20_2 C21_2 1.386(3) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.385(4) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.379(4) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.388(3) . ?
C23_2 H23_2 0.9500 . ?
C24_2 H24_2 0.9500 . ?
N1_3 N2_3 1.144(3) . ?
N2_3 N3_3 1.208(3) . ?

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
C19 P1 C7 112.94(11) . . ?
C19 P1 C1 106.06(11) . . ?
C7 P1 C1 110.50(10) . . ?
C19 P1 C13 107.91(11) . . ?
C7 P1 C13 107.58(11) . . ?
C1 P1 C13 111.89(11) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 P1 117.85(17) . . ?
C2 C1 P1 121.85(17) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.5(2) . . ?
C8 C7 P1 117.94(18) . . ?
C12 C7 P1 121.56(19) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 P1 121.62(18) . . ?
C18 C13 P1 117.94(18) . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C24 C19 C20 120.2(2) . . ?
C24 C19 P1 119.00(18) . . ?
C20 C19 P1 120.7(2) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
N2A_4 N3_4 B1_1 120.7(7) . . ?
N2_4 N3_4 B1_1 114.6(3) . . ?
N1_4 N2_4 N3_4 176.2(4) . . ?
N1A_4 N2A_4 N3_4 168.1(14) . . ?
C2_1 C1_1 C1_2 127.7(2) . . ?
C2_1 C1_1 B1_1 107.54(19) . . ?
C1_2 C1_1 B1_1 124.5(2) . . ?
N3_4 B1_1 N3_3 103.6(2) . . ?
N3_4 B1_1 C4_1 112.19(19) . . ?
N3_3 B1_1 C4_1 114.20(19) . . ?
N3_4 B1_1 C1_1 112.33(19) . . ?
N3_3 B1_1 C1_1 113.95(18) . . ?
C4_1 B1_1 C1_1 101.0(2) . . ?
C1_1 C2_1 C7_2 128.4(2) . . ?
C1_1 C2_1 C3_1 111.7(2) . . ?
C7_2 C2_1 C3_1 119.6(2) . . ?
C4_1 C3_1 C13_2 126.3(2) . . ?
C4_1 C3_1 C2_1 111.1(2) . . ?
C13_2 C3_1 C2_1 122.36(19) . . ?
C3_1 C4_1 C19_2 126.8(2) . . ?
C3_1 C4_1 B1_1 108.00(19) . . ?
C19_2 C4_1 B1_1 125.2(2) . . ?
C2_2 C1_2 C6_2 116.1(2) . . ?
C2_2 C1_2 C1_1 118.83(19) . . ?
C6_2 C1_2 C1_1 125.0(2) . . ?
C3_2 C2_2 C1_2 122.1(2) . . ?
C3_2 C2_2 H2_2 119.0 . . ?
C1_2 C2_2 H2_2 119.0 . . ?
C4_2 C3_2 C2_2 120.0(2) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 119.2(2) . . ?
C5_2 C4_2 H4_2 120.4 . . ?
C3_2 C4_2 H4_2 120.4 . . ?
C4_2 C5_2 C6_2 120.7(2) . . ?
C4_2 C5_2 H5_2 119.6 . . ?
C6_2 C5_2 H5_2 119.6 . . ?
C5_2 C6_2 C1_2 121.9(2) . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C1_2 C6_2 H6_2 119.1 . . ?
C8_2 C7_2 C12_2 118.0(2) . . ?
C8_2 C7_2 C2_1 118.59(19) . . ?
C12_2 C7_2 C2_1 123.3(2) . . ?
C9_2 C8_2 C7_2 121.4(2) . . ?
C9_2 C8_2 H8_2 119.3 . . ?
C7_2 C8_2 H8_2 119.3 . . ?
C10_2 C9_2 C8_2 119.6(2) . . ?
C10_2 C9_2 H9_2 120.2 . . ?
C8_2 C9_2 H9_2 120.2 . . ?
C11_2 C10_2 C9_2 119.9(2) . . ?
C11_2 C10_2 H10_2 120.1 . . ?
C9_2 C10_2 H10_2 120.1 . . ?
C10_2 C11_2 C12_2 120.4(2) . . ?
C10_2 C11_2 H11_2 119.8 . . ?
C12_2 C11_2 H11_2 119.8 . . ?
C11_2 C12_2 C7_2 120.6(2) . . ?
C11_2 C12_2 H12_2 119.7 . . ?
C7_2 C12_2 H12_2 119.7 . . ?
C14_2 C13_2 C18_2 118.4(2) . . ?
C14_2 C13_2 C3_1 123.1(2) . . ?
C18_2 C13_2 C3_1 118.4(2) . . ?
C15_2 C14_2 C13_2 120.8(2) . . ?
C15_2 C14_2 H14_2 119.6 . . ?
C13_2 C14_2 H14_2 119.6 . . ?
C14_2 C15_2 C16_2 119.9(3) . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C17_2 C16_2 C15_2 119.9(2) . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 C18_2 120.1(2) . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C17_2 C18_2 C13_2 120.8(2) . . ?
C17_2 C18_2 H18_2 119.6 . . ?
C13_2 C18_2 H18_2 119.6 . . ?
C20_2 C19_2 C24_2 117.3(2) . . ?
C20_2 C19_2 C4_1 123.3(2) . . ?
C24_2 C19_2 C4_1 119.1(2) . . ?
C21_2 C20_2 C19_2 121.3(2) . . ?
C21_2 C20_2 H20_2 119.3 . . ?
C19_2 C20_2 H20_2 119.3 . . ?
C22_2 C21_2 C20_2 120.4(2) . . ?
C22_2 C21_2 H21_2 119.8 . . ?
C20_2 C21_2 H21_2 119.8 . . ?
C23_2 C22_2 C21_2 119.3(2) . . ?
C23_2 C22_2 H22_2 120.3 . . ?
C21_2 C22_2 H22_2 120.3 . . ?
C22_2 C23_2 C24_2 120.8(2) . . ?
C22_2 C23_2 H23_2 119.6 . . ?
C24_2 C23_2 H23_2 119.6 . . ?
C23_2 C24_2 C19_2 120.8(2) . . ?
C23_2 C24_2 H24_2 119.6 . . ?
C19_2 C24_2 H24_2 119.6 . . ?
N1_3 N2_3 N3_3 175.6(3) . . ?
N2_3 N3_3 B1_1 118.0(2) . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.072

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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2143490'
loop_
_audit_author_name
_audit_author_address
'Guillaume Belanger-Chabot'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
'1-azido-2,3,4,5-tetraphenylborole tricyclohexylphosphine addduct'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H53 B Cl0.07 N2.79 P'
_chemical_formula_weight         689.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.05170(10)
_cell_length_b                   16.9298(2)
_cell_length_c                   17.5029(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.6750(10)
_cell_angle_gamma                90
_cell_volume                     3848.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18488
_cell_measurement_theta_min      3.6420
_cell_measurement_theta_max      77.1270

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1479
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_oxdiff_exptl_absorpt_empirical_full_max 1.640
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37017
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.641
_diffrn_reflns_theta_max         77.476
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8073
_reflns_number_gt                7235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+1.6904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8073
_refine_ls_number_parameters     464
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.54409(2) 0.68948(2) 0.39524(2) 0.01581(9) Uani 1 1 d . . . . .
C1 C 0.61956(10) 0.77193(7) 0.54132(7) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.70690(10) 0.81546(7) 0.54621(7) 0.0174(2) Uani 1 1 d . . . . .
C3 C 0.79052(10) 0.77546(8) 0.50807(7) 0.0174(2) Uani 1 1 d . . . . .
C4 C 0.75866(10) 0.70573(8) 0.47574(7) 0.0181(3) Uani 1 1 d . . . . .
B1 B 0.63973(11) 0.69280(9) 0.49262(8) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.62128(14) 0.61450(11) 0.53692(14) 0.0206(3) Uani 0.928(2) 1 d . U P A 1
N2 N 0.67744(12) 0.60481(8) 0.59596(9) 0.0270(3) Uani 0.928(2) 1 d . . P A 1
N3 N 0.72737(16) 0.59141(11) 0.65148(10) 0.0519(5) Uani 0.928(2) 1 d . . P A 1
Cl1 Cl 0.6311(7) 0.6000(5) 0.5613(5) 0.0206(3) Uani 0.072(2) 1 d . U P A 2
C1_1 C 0.52746(10) 0.79358(8) 0.58027(7) 0.0179(3) Uani 1 1 d . . . . .
C2_1 C 0.49276(11) 0.74320(8) 0.63549(8) 0.0227(3) Uani 1 1 d . . . . .
H2_1 H 0.527574 0.694680 0.646773 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.40821(12) 0.76276(9) 0.67428(9) 0.0272(3) Uani 1 1 d . . . . .
H3_1 H 0.386629 0.728039 0.712209 0.033 Uiso 1 1 calc R U . . .
C4_1 C 0.35542(11) 0.83256(9) 0.65785(9) 0.0266(3) Uani 1 1 d . . . . .
H4_1 H 0.297221 0.845666 0.683888 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.38827(11) 0.88313(9) 0.60307(8) 0.0240(3) Uani 1 1 d . . . . .
H5_1 H 0.352180 0.931042 0.591429 0.029 Uiso 1 1 calc R U . . .
C6_1 C 0.47362(10) 0.86441(8) 0.56493(8) 0.0211(3) Uani 1 1 d . . . . .
H6_1 H 0.495747 0.900071 0.528005 0.025 Uiso 1 1 calc R U . . .
C1_2 C 0.72066(10) 0.89141(8) 0.58878(8) 0.0189(3) Uani 1 1 d . . . . .
C2_2 C 0.71830(11) 0.89295(8) 0.66816(8) 0.0251(3) Uani 1 1 d . . . . .
H2_2 H 0.712495 0.844781 0.695244 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.72433(12) 0.96391(9) 0.70837(9) 0.0293(3) Uani 1 1 d . . . . .
H3_2 H 0.722955 0.963919 0.762533 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.73233(11) 1.03467(9) 0.66949(9) 0.0269(3) Uani 1 1 d . . . . .
H4_2 H 0.737292 1.083198 0.696868 0.032 Uiso 1 1 calc R U . . .
C5_2 C 0.73304(13) 1.03401(9) 0.59040(10) 0.0321(3) Uani 1 1 d . . . . .
H5_2 H 0.736809 1.082391 0.563324 0.039 Uiso 1 1 calc R U . . .
C6_2 C 0.72828(13) 0.96303(9) 0.55049(9) 0.0291(3) Uani 1 1 d . . . . .
H6_2 H 0.730237 0.963282 0.496377 0.035 Uiso 1 1 calc R U . . .
C1_3 C 0.89855(10) 0.80518(8) 0.51588(8) 0.0185(3) Uani 1 1 d . . . . .
C2_3 C 0.92907(11) 0.87054(9) 0.47551(9) 0.0267(3) Uani 1 1 d . . . . .
H2_3 H 0.879564 0.898571 0.442506 0.032 Uiso 1 1 calc R U . . .
C3_3 C 1.03131(12) 0.89533(9) 0.48295(10) 0.0302(3) Uani 1 1 d . . . . .
H3_3 H 1.051438 0.939560 0.454564 0.036 Uiso 1 1 calc R U . . .
C4_3 C 1.10355(11) 0.85543(9) 0.53175(9) 0.0269(3) Uani 1 1 d . . . . .
H4_3 H 1.173169 0.872641 0.537271 0.032 Uiso 1 1 calc R U . . .
C5_3 C 1.07458(11) 0.79071(9) 0.57236(9) 0.0260(3) Uani 1 1 d . . . . .
H5_3 H 1.124286 0.763273 0.605715 0.031 Uiso 1 1 calc R U . . .
C6_3 C 0.97254(10) 0.76557(8) 0.56450(8) 0.0232(3) Uani 1 1 d . . . . .
H6_3 H 0.953086 0.720909 0.592587 0.028 Uiso 1 1 calc R U . . .
C1_4 C 0.82670(10) 0.65062(8) 0.43827(8) 0.0208(3) Uani 1 1 d . . . . .
C2_4 C 0.88794(10) 0.67598(9) 0.38168(8) 0.0241(3) Uani 1 1 d . . . . .
H2_4 H 0.885107 0.729692 0.365899 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.95285(11) 0.62402(10) 0.34815(9) 0.0283(3) Uani 1 1 d . . . . .
H3_4 H 0.992467 0.642243 0.308989 0.034 Uiso 1 1 calc R U . . .
C4_4 C 0.96010(11) 0.54592(9) 0.37145(10) 0.0311(3) Uani 1 1 d . . . . .
H4_4 H 1.005893 0.510855 0.349515 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.90000(12) 0.51948(9) 0.42699(11) 0.0340(4) Uani 1 1 d . . . . .
H5_4 H 0.904448 0.465930 0.443203 0.041 Uiso 1 1 calc R U . . .
C6_4 C 0.83303(11) 0.57080(9) 0.45931(10) 0.0286(3) Uani 1 1 d . . . . .
H6_4 H 0.790806 0.551347 0.496323 0.034 Uiso 1 1 calc R U . . .
C1_5 C 0.55658(10) 0.77619(7) 0.33239(8) 0.0185(3) Uani 1 1 d . . . . .
H1_5 H 0.505285 0.768685 0.286621 0.022 Uiso 1 1 calc R U . . .
C2_5 C 0.66286(10) 0.78165(8) 0.30177(8) 0.0220(3) Uani 1 1 d . . . . .
H2A_5 H 0.716744 0.787251 0.345387 0.026 Uiso 1 1 calc R U . . .
H2AB_5 H 0.676575 0.732417 0.274012 0.026 Uiso 1 1 calc R U . . .
C3_5 C 0.66762(11) 0.85239(8) 0.24754(9) 0.0245(3) Uani 1 1 d . . . . .
H3A_5 H 0.737392 0.855981 0.230189 0.029 Uiso 1 1 calc R U . . .
H3AB_5 H 0.617837 0.844504 0.201722 0.029 Uiso 1 1 calc R U . . .
C4_5 C 0.64267(11) 0.92902(8) 0.28738(8) 0.0235(3) Uani 1 1 d . . . . .
H4A_5 H 0.645545 0.973826 0.251306 0.028 Uiso 1 1 calc R U . . .
H4AB_5 H 0.694239 0.938434 0.331833 0.028 Uiso 1 1 calc R U . . .
C5_5 C 0.53547(11) 0.92383(8) 0.31460(8) 0.0225(3) Uani 1 1 d . . . . .
H5A_5 H 0.483761 0.916940 0.269767 0.027 Uiso 1 1 calc R U . . .
H5AB_5 H 0.519742 0.973607 0.340733 0.027 Uiso 1 1 calc R U . . .
C6_5 C 0.52878(10) 0.85446(8) 0.36988(8) 0.0203(3) Uani 1 1 d . . . . .
H6A_5 H 0.458014 0.851006 0.385418 0.024 Uiso 1 1 calc R U . . .
H6AB_5 H 0.576444 0.863615 0.416642 0.024 Uiso 1 1 calc R U . . .
C1_6 C 0.57226(10) 0.60444(7) 0.33460(8) 0.0190(3) Uani 1 1 d . . . . .
H1_6 H 0.646487 0.610067 0.325894 0.023 Uiso 1 1 calc R U . . .
C2_6 C 0.56401(11) 0.52378(8) 0.37360(8) 0.0231(3) Uani 1 1 d . . . . .
H2A_6 H 0.602929 0.524720 0.425091 0.028 Uiso 1 1 calc R U . . .
H2AB_6 H 0.491019 0.512135 0.380016 0.028 Uiso 1 1 calc R U . . .
C3_6 C 0.60751(12) 0.45978(8) 0.32447(8) 0.0252(3) Uani 1 1 d . . . . .
H3A_6 H 0.681460 0.470217 0.320629 0.030 Uiso 1 1 calc R U . . .
H3AB_6 H 0.601574 0.407804 0.349579 0.030 Uiso 1 1 calc R U . . .
C4_6 C 0.55082(13) 0.45708(9) 0.24420(9) 0.0293(3) Uani 1 1 d . . . . .
H4A_6 H 0.478123 0.441976 0.247536 0.035 Uiso 1 1 calc R U . . .
H4AB_6 H 0.582671 0.416662 0.213196 0.035 Uiso 1 1 calc R U . . .
C5_6 C 0.55511(15) 0.53736(9) 0.20516(9) 0.0336(4) Uani 1 1 d . . . . .
H5A_6 H 0.513947 0.535442 0.154559 0.040 Uiso 1 1 calc R U . . .
H5AB_6 H 0.627240 0.549434 0.196412 0.040 Uiso 1 1 calc R U . . .
C6_6 C 0.51348(13) 0.60308(9) 0.25393(9) 0.0293(3) Uani 1 1 d . . . . .
H6A_6 H 0.439307 0.594170 0.258250 0.035 Uiso 1 1 calc R U . . .
H6AB_6 H 0.521079 0.654739 0.228599 0.035 Uiso 1 1 calc R U . . .
C1_7 C 0.40974(10) 0.69356(8) 0.41906(8) 0.0181(3) Uani 1 1 d . . . . .
H1_7 H 0.406003 0.742196 0.451094 0.022 Uiso 1 1 calc R U . . .
C2_7 C 0.38001(10) 0.62554(8) 0.47072(9) 0.0233(3) Uani 1 1 d . . . . .
H2A_7 H 0.374788 0.575703 0.441010 0.028 Uiso 1 1 calc R U . . .
H2AB_7 H 0.433802 0.618799 0.514230 0.028 Uiso 1 1 calc R U . . .
C3_7 C 0.27687(11) 0.64373(9) 0.50113(9) 0.0268(3) Uani 1 1 d . . . . .
H3A_7 H 0.257432 0.599401 0.533647 0.032 Uiso 1 1 calc R U . . .
H3AB_7 H 0.283664 0.691839 0.533390 0.032 Uiso 1 1 calc R U . . .
C4_7 C 0.19268(11) 0.65629(9) 0.43549(9) 0.0272(3) Uani 1 1 d . . . . .
H4A_7 H 0.180853 0.606382 0.406469 0.033 Uiso 1 1 calc R U . . .
H4AB_7 H 0.127723 0.670840 0.456728 0.033 Uiso 1 1 calc R U . . .
C5_7 C 0.22205(11) 0.72100(10) 0.38148(9) 0.0292(3) Uani 1 1 d . . . . .
H5A_7 H 0.224800 0.772239 0.408859 0.035 Uiso 1 1 calc R U . . .
H5AB_7 H 0.168503 0.724871 0.337450 0.035 Uiso 1 1 calc R U . . .
C6_7 C 0.32657(10) 0.70495(9) 0.35159(8) 0.0249(3) Uani 1 1 d . . . . .
H6A_7 H 0.345382 0.749896 0.319584 0.030 Uiso 1 1 calc R U . . .
H6AB_7 H 0.321987 0.656920 0.319170 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1_7 1.8433(13) . ?
P1 C1_6 1.8472(13) . ?
P1 C1_5 1.8513(13) . ?
P1 B1 2.0114(15) . ?
C1 C2 1.3531(18) . ?
C1 C1_1 1.4852(17) . ?
C1 B1 1.6232(19) . ?
C2 C1_2 1.4881(18) . ?
C2 C3 1.4965(18) . ?
C3 C4 1.3566(18) . ?
C3 C1_3 1.4906(18) . ?
C4 C1_4 1.4847(18) . ?
C4 B1 1.6234(19) . ?
B1 N1 1.566(3) . ?
B1 Cl1 1.988(8) . ?
N1 N2 1.217(3) . ?
N2 N3 1.138(2) . ?
C1_1 C2_1 1.3976(19) . ?
C1_1 C6_1 1.4023(19) . ?
C2_1 C3_1 1.392(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.384(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.385(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3907(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.393(2) . ?
C1_2 C6_2 1.3937(19) . ?
C2_2 C3_2 1.391(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.385(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.388(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.3921(19) . ?
C1_3 C6_3 1.3943(19) . ?
C2_3 C3_3 1.393(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.384(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.379(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.392(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.400(2) . ?
C1_4 C6_4 1.401(2) . ?
C2_4 C3_4 1.391(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.384(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.383(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.392(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.5379(18) . ?
C1_5 C2_5 1.5385(18) . ?
C1_5 H1_5 1.0000 . ?
C2_5 C3_5 1.5331(18) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2AB_5 0.9900 . ?
C3_5 C4_5 1.5233(19) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3AB_5 0.9900 . ?
C4_5 C5_5 1.5245(19) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4AB_5 0.9900 . ?
C5_5 C6_5 1.5297(18) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5AB_5 0.9900 . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6AB_5 0.9900 . ?
C1_6 C2_6 1.5352(18) . ?
C1_6 C6_6 1.539(2) . ?
C1_6 H1_6 1.0000 . ?
C2_6 C3_6 1.5272(18) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2AB_6 0.9900 . ?
C3_6 C4_6 1.522(2) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3AB_6 0.9900 . ?
C4_6 C5_6 1.525(2) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4AB_6 0.9900 . ?
C5_6 C6_6 1.534(2) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5AB_6 0.9900 . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6AB_6 0.9900 . ?
C1_7 C6_7 1.5352(19) . ?
C1_7 C2_7 1.5374(18) . ?
C1_7 H1_7 1.0000 . ?
C2_7 C3_7 1.5270(19) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2AB_7 0.9900 . ?
C3_7 C4_7 1.524(2) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3AB_7 0.9900 . ?
C4_7 C5_7 1.521(2) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4AB_7 0.9900 . ?
C5_7 C6_7 1.533(2) . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5AB_7 0.9900 . ?
C6_7 H6A_7 0.9900 . ?
C6_7 H6AB_7 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_7 P1 C1_6 114.02(6) . . ?
C1_7 P1 C1_5 104.26(6) . . ?
C1_6 P1 C1_5 104.03(6) . . ?
C1_7 P1 B1 109.38(6) . . ?
C1_6 P1 B1 111.50(6) . . ?
C1_5 P1 B1 113.43(6) . . ?
C2 C1 C1_1 123.48(12) . . ?
C2 C1 B1 107.66(11) . . ?
C1_1 C1 B1 128.70(11) . . ?
C1 C2 C1_2 124.16(12) . . ?
C1 C2 C3 111.86(11) . . ?
C1_2 C2 C3 123.87(11) . . ?
C4 C3 C1_3 125.46(12) . . ?
C4 C3 C2 111.90(11) . . ?
C1_3 C3 C2 122.09(11) . . ?
C3 C4 C1_4 123.99(12) . . ?
C3 C4 B1 107.49(11) . . ?
C1_4 C4 B1 128.33(11) . . ?
N1 B1 C1 113.43(12) . . ?
N1 B1 C4 113.62(12) . . ?
C1 B1 C4 101.07(10) . . ?
C1 B1 Cl1 108.3(2) . . ?
C4 B1 Cl1 109.2(3) . . ?
N1 B1 P1 106.43(11) . . ?
C1 B1 P1 110.41(9) . . ?
C4 B1 P1 111.96(9) . . ?
Cl1 B1 P1 115.0(3) . . ?
N2 N1 B1 115.15(15) . . ?
N3 N2 N1 175.9(2) . . ?
C2_1 C1_1 C6_1 117.63(12) . . ?
C2_1 C1_1 C1 119.94(12) . . ?
C6_1 C1_1 C1 122.42(12) . . ?
C3_1 C2_1 C1_1 121.27(13) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C4_1 C3_1 C2_1 120.29(14) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 119.34(13) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 C6_1 120.60(13) . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C6_1 C5_1 H5_1 119.7 . . ?
C5_1 C6_1 C1_1 120.86(13) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C1_1 C6_1 H6_1 119.6 . . ?
C2_2 C1_2 C6_2 118.24(13) . . ?
C2_2 C1_2 C2 120.14(12) . . ?
C6_2 C1_2 C2 121.45(12) . . ?
C3_2 C2_2 C1_2 121.00(13) . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C4_2 C3_2 C2_2 120.08(14) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 119.44(13) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 120.36(14) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 120.85(14) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C1_2 C6_2 H6_2 119.6 . . ?
C2_3 C1_3 C6_3 118.46(12) . . ?
C2_3 C1_3 C3 122.50(12) . . ?
C6_3 C1_3 C3 119.03(12) . . ?
C1_3 C2_3 C3_3 120.77(14) . . ?
C1_3 C2_3 H2_3 119.6 . . ?
C3_3 C2_3 H2_3 119.6 . . ?
C4_3 C3_3 C2_3 119.91(14) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.07(13) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.03(13) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.76(13) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C1_3 C6_3 H6_3 119.6 . . ?
C2_4 C1_4 C6_4 117.31(13) . . ?
C2_4 C1_4 C4 121.87(13) . . ?
C6_4 C1_4 C4 120.82(13) . . ?
C3_4 C2_4 C1_4 121.24(14) . . ?
C3_4 C2_4 H2_4 119.4 . . ?
C1_4 C2_4 H2_4 119.4 . . ?
C4_4 C3_4 C2_4 120.44(15) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C5_4 C4_4 C3_4 119.31(14) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 120.43(15) . . ?
C4_4 C5_4 H5_4 119.8 . . ?
C6_4 C5_4 H5_4 119.8 . . ?
C5_4 C6_4 C1_4 121.23(15) . . ?
C5_4 C6_4 H6_4 119.4 . . ?
C1_4 C6_4 H6_4 119.4 . . ?
C6_5 C1_5 C2_5 110.84(11) . . ?
C6_5 C1_5 P1 113.03(9) . . ?
C2_5 C1_5 P1 112.95(9) . . ?
C6_5 C1_5 H1_5 106.5 . . ?
C2_5 C1_5 H1_5 106.5 . . ?
P1 C1_5 H1_5 106.5 . . ?
C3_5 C2_5 C1_5 110.83(11) . . ?
C3_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C3_5 C2_5 H2AB_5 109.5 . . ?
C1_5 C2_5 H2AB_5 109.5 . . ?
H2A_5 C2_5 H2AB_5 108.1 . . ?
C4_5 C3_5 C2_5 111.00(12) . . ?
C4_5 C3_5 H3A_5 109.4 . . ?
C2_5 C3_5 H3A_5 109.4 . . ?
C4_5 C3_5 H3AB_5 109.4 . . ?
C2_5 C3_5 H3AB_5 109.4 . . ?
H3A_5 C3_5 H3AB_5 108.0 . . ?
C3_5 C4_5 C5_5 109.77(11) . . ?
C3_5 C4_5 H4A_5 109.7 . . ?
C5_5 C4_5 H4A_5 109.7 . . ?
C3_5 C4_5 H4AB_5 109.7 . . ?
C5_5 C4_5 H4AB_5 109.7 . . ?
H4A_5 C4_5 H4AB_5 108.2 . . ?
C4_5 C5_5 C6_5 110.70(11) . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C6_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5AB_5 109.5 . . ?
C6_5 C5_5 H5AB_5 109.5 . . ?
H5A_5 C5_5 H5AB_5 108.1 . . ?
C5_5 C6_5 C1_5 111.16(11) . . ?
C5_5 C6_5 H6A_5 109.4 . . ?
C1_5 C6_5 H6A_5 109.4 . . ?
C5_5 C6_5 H6AB_5 109.4 . . ?
C1_5 C6_5 H6AB_5 109.4 . . ?
H6A_5 C6_5 H6AB_5 108.0 . . ?
C2_6 C1_6 C6_6 110.12(11) . . ?
C2_6 C1_6 P1 114.28(9) . . ?
C6_6 C1_6 P1 115.42(9) . . ?
C2_6 C1_6 H1_6 105.3 . . ?
C6_6 C1_6 H1_6 105.3 . . ?
P1 C1_6 H1_6 105.3 . . ?
C3_6 C2_6 C1_6 109.54(11) . . ?
C3_6 C2_6 H2A_6 109.8 . . ?
C1_6 C2_6 H2A_6 109.8 . . ?
C3_6 C2_6 H2AB_6 109.8 . . ?
C1_6 C2_6 H2AB_6 109.8 . . ?
H2A_6 C2_6 H2AB_6 108.2 . . ?
C4_6 C3_6 C2_6 111.53(12) . . ?
C4_6 C3_6 H3A_6 109.3 . . ?
C2_6 C3_6 H3A_6 109.3 . . ?
C4_6 C3_6 H3AB_6 109.3 . . ?
C2_6 C3_6 H3AB_6 109.3 . . ?
H3A_6 C3_6 H3AB_6 108.0 . . ?
C3_6 C4_6 C5_6 110.54(12) . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C5_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4AB_6 109.5 . . ?
C5_6 C4_6 H4AB_6 109.5 . . ?
H4A_6 C4_6 H4AB_6 108.1 . . ?
C4_6 C5_6 C6_6 111.50(13) . . ?
C4_6 C5_6 H5A_6 109.3 . . ?
C6_6 C5_6 H5A_6 109.3 . . ?
C4_6 C5_6 H5AB_6 109.3 . . ?
C6_6 C5_6 H5AB_6 109.3 . . ?
H5A_6 C5_6 H5AB_6 108.0 . . ?
C5_6 C6_6 C1_6 110.46(12) . . ?
C5_6 C6_6 H6A_6 109.6 . . ?
C1_6 C6_6 H6A_6 109.6 . . ?
C5_6 C6_6 H6AB_6 109.6 . . ?
C1_6 C6_6 H6AB_6 109.6 . . ?
H6A_6 C6_6 H6AB_6 108.1 . . ?
C6_7 C1_7 C2_7 110.25(11) . . ?
C6_7 C1_7 P1 116.53(9) . . ?
C2_7 C1_7 P1 113.96(9) . . ?
C6_7 C1_7 H1_7 104.9 . . ?
C2_7 C1_7 H1_7 104.9 . . ?
P1 C1_7 H1_7 104.9 . . ?
C3_7 C2_7 C1_7 109.66(11) . . ?
C3_7 C2_7 H2A_7 109.7 . . ?
C1_7 C2_7 H2A_7 109.7 . . ?
C3_7 C2_7 H2AB_7 109.7 . . ?
C1_7 C2_7 H2AB_7 109.7 . . ?
H2A_7 C2_7 H2AB_7 108.2 . . ?
C4_7 C3_7 C2_7 111.10(12) . . ?
C4_7 C3_7 H3A_7 109.4 . . ?
C2_7 C3_7 H3A_7 109.4 . . ?
C4_7 C3_7 H3AB_7 109.4 . . ?
C2_7 C3_7 H3AB_7 109.4 . . ?
H3A_7 C3_7 H3AB_7 108.0 . . ?
C5_7 C4_7 C3_7 111.21(12) . . ?
C5_7 C4_7 H4A_7 109.4 . . ?
C3_7 C4_7 H4A_7 109.4 . . ?
C5_7 C4_7 H4AB_7 109.4 . . ?
C3_7 C4_7 H4AB_7 109.4 . . ?
H4A_7 C4_7 H4AB_7 108.0 . . ?
C4_7 C5_7 C6_7 111.84(12) . . ?
C4_7 C5_7 H5A_7 109.2 . . ?
C6_7 C5_7 H5A_7 109.2 . . ?
C4_7 C5_7 H5AB_7 109.2 . . ?
C6_7 C5_7 H5AB_7 109.2 . . ?
H5A_7 C5_7 H5AB_7 107.9 . . ?
C5_7 C6_7 C1_7 110.19(12) . . ?
C5_7 C6_7 H6A_7 109.6 . . ?
C1_7 C6_7 H6A_7 109.6 . . ?
C5_7 C6_7 H6AB_7 109.6 . . ?
C1_7 C6_7 H6AB_7 109.6 . . ?
H6A_7 C6_7 H6AB_7 108.1 . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Trimer
_database_code_depnum_ccdc_archive 'CCDC 2143488'
loop_
_audit_author_name
_audit_author_address
'Guillaume Belanger-Chabot'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            (3,4,5,6-tetraphenyl-1,2-azaborine)3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H64 B3 Cl4 N3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1313.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.7421(11)
_cell_length_b                   15.8764(7)
_cell_length_c                   16.4574(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.2850(10)
_cell_angle_gamma                90
_cell_volume                     6843.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.07
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.166
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736

_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  0.7454

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   Micro-focus
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Triumph monochromator'

_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            65821
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             6273
_reflns_number_gt                4736
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2331
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         6273
_refine_ls_number_parameters     609
_refine_ls_number_restraints     859
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+47.6225P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.029
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0034(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.5269(2) 0.3114(3) 0.2530(4) 0.0168(11) Uani d U P D 0.5 A -1
B B1 0.5557(3) 0.3875(3) 0.2959(5) 0.0157(13) Uani d U P D 0.5 A -1
N N2 0.5310(2) 0.4670(3) 0.2563(4) 0.0172(11) Uani d U P D 0.5 A -1
B B2 0.4756(2) 0.4713(4) 0.2158(6) 0.0170(13) Uani d U P D 0.5 A -1
N N3 0.4474(2) 0.3953(3) 0.1724(4) 0.0171(11) Uani d U P D 0.5 A -1
B B3 0.4718(2) 0.3153(4) 0.2123(5) 0.0162(13) Uani d U P D 0.5 A -1
C C4 0.87519(14) 0.6204(7) 0.4189(6) 0.0726(8) Uani d U P D 0.589(2) B 1
H H4A 0.879272 0.608243 0.363714 0.087 Uiso calc U P R 0.589(2) B 1
H H4B 0.874183 0.682376 0.424575 0.087 Uiso calc U P R 0.589(2) B 1
Cl Cl1 0.81735(9) 0.57859(17) 0.40214(17) 0.0636(6) Uani d U P D 0.589(2) B 1
Cl Cl2 0.92795(11) 0.58139(19) 0.5157(2) 0.0930(9) Uani d U P D 0.589(2) B 1
C C4A 0.8222(6) 0.6041(4) 0.3674(7) 0.0693(8) Uani d U P D 0.411(2) B 2
H H4AA 0.836646 0.598975 0.32446 0.083 Uiso calc U P R 0.411(2) B 2
H H4AB 0.786577 0.624372 0.331524 0.083 Uiso calc U P R 0.411(2) B 2
Cl Cl2A 0.82160(12) 0.5050(2) 0.4124(2) 0.0567(7) Uani d U P D 0.411(2) B 2
Cl Cl1A 0.85734(15) 0.6782(2) 0.4518(3) 0.0740(8) Uani d U P D 0.411(2) B 2
C C104 0.68025(12) 0.4880(2) 0.4893(2) 0.0228(8) Uani d . . . 1.0 . .
C C5 0.62449(13) 0.3271(2) 0.4552(2) 0.0254(8) Uani d . . . 1.0 . .
C C006 0.63063(12) 0.4741(2) 0.4043(2) 0.0212(7) Uani d . . . 1.0 . .
C C007 0.60543(12) 0.3989(2) 0.3900(2) 0.0248(8) Uani d . . . 1.0 . .
C C008 0.55172(13) 0.2349(2) 0.2655(3) 0.0270(8) Uani d . . . 1.0 . .
C C9 0.60085(13) 0.2417(2) 0.2628(2) 0.0265(8) Uani d . . . 1.0 . .
C C0A 0.60871(12) 0.5425(2) 0.3379(3) 0.0241(8) Uani d . . . 1.0 . .
C C00C 0.67292(14) 0.2927(2) 0.4866(2) 0.0283(8) Uani d . . . 1.0 . .
H H00C 0.695883 0.317541 0.468515 0.034 Uiso calc U . R 1.0 . .
C C00D 0.68099(14) 0.4950(2) 0.5742(3) 0.0293(8) Uani d . . . 1.0 . .
H H00D 0.650017 0.489753 0.577294 0.035 Uiso calc U . R 1.0 . .
C C00E 0.72618(13) 0.4966(2) 0.4868(3) 0.0310(9) Uani d . . . 1.0 . .
H H00E 0.726617 0.492775 0.4296 0.037 Uiso calc U . R 1.0 . .
C C00F 0.55822(13) 0.5416(2) 0.2724(3) 0.0288(8) Uani d . . . 1.0 . .
C C00G 0.64226(13) 0.1874(2) 0.3089(3) 0.0312(9) Uani d . . . 1.0 . .
H H00G 0.639437 0.141291 0.343022 0.037 Uiso calc U . R 1.0 . .
C C00H 0.53311(13) 0.6032(2) 0.1954(3) 0.0348(10) Uani d . . . 1.0 . .
C C00J 0.72635(15) 0.5096(2) 0.6546(3) 0.0362(9) Uani d . . . 1.0 . .
H H00J 0.726201 0.513803 0.712085 0.043 Uiso calc U . R 1.0 . .
C C00K 0.77145(14) 0.5109(3) 0.5677(3) 0.0416(11) Uani d . . . 1.0 . .
H H00K 0.802669 0.51583 0.565431 0.05 Uiso calc U . R 1.0 . .
C C00L 0.77131(15) 0.5178(3) 0.6512(3) 0.0407(11) Uani d . . . 1.0 . .
H H00L 0.802251 0.528344 0.706028 0.049 Uiso calc U . R 1.0 . .
C C00N 0.68728(15) 0.1999(3) 0.3054(3) 0.0445(11) Uani d . . . 1.0 . .
H H00N 0.715174 0.162721 0.337697 0.053 Uiso calc U . R 1.0 . .
C C00P 0.60669(15) 0.3078(3) 0.2132(3) 0.0409(10) Uani d . . . 1.0 . .
H H00P 0.579069 0.345662 0.181326 0.049 Uiso calc U . R 1.0 . .
C C00Q 0.68823(16) 0.2227(3) 0.5437(3) 0.0434(11) Uani d . . . 1.0 . .
H H00Q 0.721507 0.20025 0.564618 0.052 Uiso calc U . R 1.0 . .
C C00V 0.53750(15) 0.6900(3) 0.2074(4) 0.0557(15) Uani d . . . 1.0 . .
H H00V 0.558041 0.713632 0.266778 0.067 Uiso calc U . R 1.0 . .
C C00W 0.59264(16) 0.2893(3) 0.4844(3) 0.0559(14) Uani d . . . 1.0 . .
H H00W 0.559615 0.312133 0.465235 0.067 Uiso calc U . R 1.0 . .
C C00X 0.50284(17) 0.5720(3) 0.1065(3) 0.0520(12) Uani d . . . 1.0 . .
H H00X 0.500077 0.512776 0.09745 0.062 Uiso calc U . R 1.0 . .
C C00Y 0.69224(16) 0.2656(4) 0.2557(3) 0.0539(14) Uani d . . . 1.0 . .
H H00Y 0.72329 0.273578 0.253457 0.065 Uiso calc U . R 1.0 . .
C C00Z 0.65148(16) 0.3200(4) 0.2089(3) 0.0554(14) Uani d . . . 1.0 . .
H H00Z 0.654378 0.365458 0.174077 0.066 Uiso calc U . R 1.0 . .
C C011 0.51102(19) 0.7424(3) 0.1302(5) 0.076(2) Uani d . . . 1.0 . .
H H011 0.513865 0.801806 0.137661 0.092 Uiso calc U . R 1.0 . .
C C015 0.48099(18) 0.7088(4) 0.0437(4) 0.0733(19) Uani d . . . 1.0 . .
H H015 0.463096 0.745182 -0.007549 0.088 Uiso calc U . R 1.0 . .
C C016 0.6558(2) 0.1859(4) 0.5701(4) 0.078(2) Uani d . . . 1.0 . .
H H016 0.666356 0.137523 0.608703 0.094 Uiso calc U . R 1.0 . .
C C017 0.4768(2) 0.6238(4) 0.0314(4) 0.0657(16) Uani d . . . 1.0 . .
H H017 0.45631 0.600558 -0.028121 0.079 Uiso calc U . R 1.0 . .
C C018 0.6079(2) 0.2186(5) 0.5412(4) 0.085(2) Uani d . . . 1.0 . .
H H018 0.585311 0.1931 0.559735 0.102 Uiso calc U . R 1.0 . .
C C1_1 0.5263(5) 0.1620(7) 0.2447(8) 0.0301(14) Uani d U P D 0.521(6) A 1
C C2_1 0.5466(3) 0.0827(5) 0.2240(6) 0.0334(11) Uani d U P D 0.521(6) A 1
C C3_1 0.5447(3) 0.0675(5) 0.1410(7) 0.0393(11) Uani d U P D 0.521(6) A 1
H H3_1 0.529716 0.107134 0.092119 0.047 Uiso calc U P R 0.521(6) A 1
C C4_1 0.5663(3) -0.0115(5) 0.1291(7) 0.0425(12) Uani d U P D 0.521(6) A 1
H H4_1 0.565181 -0.023917 0.071756 0.051 Uiso calc U P R 0.521(6) A 1
C C5_1 0.5874(3) -0.0659(6) 0.1985(7) 0.0441(12) Uani d U P D 0.521(6) A 1
H H5_1 0.602633 -0.115006 0.189294 0.053 Uiso calc U P R 0.521(6) A 1
C C6_1 0.5888(3) -0.0559(5) 0.2863(8) 0.0398(11) Uani d U P D 0.521(6) A 1
H H6_1 0.601765 -0.097134 0.333779 0.048 Uiso calc U P R 0.521(6) A 1
C C7_1 0.5691(3) 0.0214(5) 0.2935(7) 0.0383(10) Uani d U P D 0.521(6) A 1
H H7_1 0.570995 0.034198 0.351467 0.046 Uiso calc U P R 0.521(6) A 1
C C1_2 0.5235(6) 0.1615(8) 0.2605(9) 0.0306(15) Uani d U P D 0.479(6) A 2
C C2_2 0.5443(3) 0.0758(6) 0.2565(7) 0.0340(11) Uani d U P D 0.479(6) A 2
C C3_2 0.5414(3) 0.0483(6) 0.1761(7) 0.0383(11) Uani d U P D 0.479(6) A 2
H H3_2 0.524531 0.082293 0.122407 0.046 Uiso calc U P R 0.479(6) A 2
C C4_2 0.5629(4) -0.0305(6) 0.1699(7) 0.0432(11) Uani d U P D 0.479(6) A 2
H H4_2 0.560835 -0.048724 0.1132 0.052 Uiso calc U P R 0.479(6) A 2
C C5_2 0.5853(4) -0.0761(6) 0.2434(8) 0.0429(12) Uani d U P D 0.479(6) A 2
H H5_2 0.6018 -0.126351 0.240515 0.051 Uiso calc U P R 0.479(6) A 2
C C6_2 0.5866(3) -0.0545(6) 0.3305(8) 0.0427(13) Uani d U P D 0.479(6) A 2
H H6_2 0.600505 -0.091651 0.381943 0.051 Uiso calc U P R 0.479(6) A 2
C C7_2 0.5664(3) 0.0230(5) 0.3342(7) 0.0376(12) Uani d U P D 0.479(6) A 2
H H7_2 0.567473 0.040865 0.390151 0.045 Uiso calc U P R 0.479(6) A 2
C C1_3 0.6422(9) 0.6101(12) 0.3322(13) 0.021(3) Uani d U P . 0.59(4) C 1
C C2_3 0.6554(7) 0.6144(10) 0.2613(12) 0.026(3) Uani d U P . 0.59(4) C 1
H H2_3 0.643512 0.572443 0.214586 0.031 Uiso calc U P R 0.59(4) C 1
C C3_3 0.6852(5) 0.6781(9) 0.2586(14) 0.037(3) Uani d U P . 0.59(4) C 1
H H3_3 0.695631 0.677751 0.212239 0.044 Uiso calc U P R 0.59(4) C 1
C C4_3 0.7008(4) 0.7440(9) 0.3223(15) 0.035(3) Uani d U P . 0.59(4) C 1
H H4_3 0.719839 0.789778 0.316839 0.042 Uiso calc U P R 0.59(4) C 1
C C5_3 0.6885(5) 0.7422(8) 0.3931(13) 0.033(3) Uani d U P . 0.59(4) C 1
H H5_3 0.699773 0.785742 0.438074 0.04 Uiso calc U P R 0.59(4) C 1
C C6_3 0.6589(7) 0.6747(12) 0.3978(13) 0.027(3) Uani d U P . 0.59(4) C 1
H H6_3 0.650161 0.673199 0.446311 0.033 Uiso calc U P R 0.59(4) C 1
C C1_4 0.6424(12) 0.6203(18) 0.353(2) 0.020(4) Uani d U P . 0.41(4) C 2
C C2_4 0.6591(10) 0.6273(17) 0.2876(19) 0.033(4) Uani d U P . 0.41(4) C 2
H H2_4 0.650385 0.585714 0.240978 0.04 Uiso calc U P R 0.41(4) C 2
C C3_4 0.6901(7) 0.6988(17) 0.292(2) 0.041(4) Uani d U P . 0.41(4) C 2
H H3_4 0.70087 0.707075 0.246611 0.049 Uiso calc U P R 0.41(4) C 2
C C4_4 0.7029(8) 0.7524(13) 0.361(2) 0.043(5) Uani d U P . 0.41(4) C 2
H H4_4 0.724925 0.797927 0.36628 0.052 Uiso calc U P R 0.41(4) C 2
C C5_4 0.6859(8) 0.7451(13) 0.425(2) 0.038(4) Uani d U P . 0.41(4) C 2
H H5_4 0.694585 0.786997 0.471088 0.046 Uiso calc U P R 0.41(4) C 2
C C6_4 0.6562(11) 0.6773(17) 0.4225(19) 0.029(4) Uani d U P . 0.41(4) C 2
H H6_4 0.64573 0.670456 0.468328 0.035 Uiso calc U P R 0.41(4) C 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C008 . 1.386(7) ?
N1 B3 . 1.451(4) ?
N1 B1 . 1.455(4) ?
B1 N2 . 1.451(4) ?
B1 C007 . 1.563(8) ?
N2 C00F . 1.387(7) ?
N2 B2 . 1.456(4) ?
B2 N3 . 1.450(4) ?
N3 B3 . 1.455(4) ?
C4 Cl2 . 1.737(5) ?
C4 Cl1 . 1.740(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C4A Cl1A . 1.741(6) ?
C4A Cl2A . 1.743(6) ?
C4A H4AA . 0.99 ?
C4A H4AB . 0.99 ?
C104 C00D . 1.392(5) ?
C104 C00E . 1.393(5) ?
C104 C006 . 1.493(5) ?
C5 C00W . 1.386(5) ?
C5 C00C . 1.391(5) ?
C5 C007 . 1.482(5) ?
C006 C007 . 1.369(5) ?
C006 C0A . 1.457(5) ?
C008 C1_1 . 1.334(15) ?
C008 C1_2 . 1.415(16) ?
C008 C9 . 1.487(5) ?
C9 C00P . 1.390(6) ?
C9 C00G . 1.397(5) ?
C0A C00F . 1.372(5) ?
C0A C1_3 . 1.50(2) ?
C0A C1_4 . 1.54(3) ?
C00C C00Q . 1.386(5) ?
C00C H00C . 0.95 ?
C00D C00J . 1.390(5) ?
C00D H00D . 0.95 ?
C00E C00K . 1.392(5) ?
C00E H00E . 0.95 ?
C00F C00H . 1.491(5) ?
C00G C00N . 1.382(6) ?
C00G H00G . 0.95 ?
C00H C00V . 1.390(6) ?
C00H C00X . 1.396(6) ?
C00J C00L . 1.372(6) ?
C00J H00J . 0.95 ?
C00K C00L . 1.380(7) ?
C00K H00K . 0.95 ?
C00L H00L . 0.95 ?
C00N C00Y . 1.375(7) ?
C00N H00N . 0.95 ?
C00P C00Z . 1.381(6) ?
C00P H00P . 0.95 ?
C00Q C016 . 1.364(7) ?
C00Q H00Q . 0.95 ?
C00V C011 . 1.406(7) ?
C00V H00V . 0.95 ?
C00W C018 . 1.392(7) ?
C00W H00W . 0.95 ?
C00X C017 . 1.376(6) ?
C00X H00X . 0.95 ?
C00Y C00Z . 1.388(7) ?
C00Y H00Y . 0.95 ?
C00Z H00Z . 0.95 ?
C011 C015 . 1.379(9) ?
C011 H011 . 0.95 ?
C015 C017 . 1.361(8) ?
C015 H015 . 0.95 ?
C016 C018 . 1.371(8) ?
C016 H016 . 0.95 ?
C017 H017 . 0.95 ?
C018 H018 . 0.95 ?
C1_1 C2_1 . 1.503(10) ?
C1_1 C1_1 2_655 1.66(3) ?
C2_1 C3_1 . 1.361(11) ?
C2_1 C7_1 . 1.407(11) ?
C3_1 C4_1 . 1.465(10) ?
C3_1 H3_1 . 0.95 ?
C4_1 C5_1 . 1.328(13) ?
C4_1 H4_1 . 0.95 ?
C5_1 C6_1 . 1.433(13) ?
C5_1 H5_1 . 0.95 ?
C6_1 C7_1 . 1.391(10) ?
C6_1 H6_1 . 0.95 ?
C7_1 H7_1 . 0.95 ?
C1_2 C1_2 2_655 1.27(3) ?
C1_2 C2_2 . 1.508(11) ?
C2_2 C3_2 . 1.356(12) ?
C2_2 C7_2 . 1.404(11) ?
C3_2 C4_2 . 1.431(11) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.292(14) ?
C4_2 H4_2 . 0.95 ?
C5_2 C6_2 . 1.457(14) ?
C5_2 H5_2 . 0.95 ?
C6_2 C7_2 . 1.384(11) ?
C6_2 H6_2 . 0.95 ?
C7_2 H7_2 . 0.95 ?
C1_3 C6_3 . 1.398(14) ?
C1_3 C2_3 . 1.401(15) ?
C2_3 C3_3 . 1.358(17) ?
C2_3 H2_3 . 0.95 ?
C3_3 C4_3 . 1.396(14) ?
C3_3 H3_3 . 0.95 ?
C4_3 C5_3 . 1.378(14) ?
C4_3 H4_3 . 0.95 ?
C5_3 C6_3 . 1.413(18) ?
C5_3 H5_3 . 0.95 ?
C6_3 H6_3 . 0.95 ?
C1_4 C6_4 . 1.36(2) ?
C1_4 C2_4 . 1.38(2) ?
C2_4 C3_4 . 1.44(3) ?
C2_4 H2_4 . 0.95 ?
C3_4 C4_4 . 1.32(2) ?
C3_4 H3_4 . 0.95 ?
C4_4 C5_4 . 1.37(2) ?
C4_4 H4_4 . 0.95 ?
C5_4 C6_4 . 1.38(3) ?
C5_4 H5_4 . 0.95 ?
C6_4 H6_4 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C008 N1 B3 . . 120.8(5) ?
C008 N1 B1 . . 120.5(5) ?
B3 N1 B1 . . 117.7(6) ?
N2 B1 N1 . . 116.6(5) ?
N2 B1 C007 . . 112.6(4) ?
N1 B1 C007 . . 129.7(5) ?
C00F N2 B1 . . 122.1(5) ?
C00F N2 B2 . . 118.6(5) ?
B1 N2 B2 . . 118.0(6) ?
N3 B2 N2 . . 116.9(6) ?
B2 N3 B3 . . 117.1(6) ?
N1 B3 N3 . . 117.2(6) ?
Cl2 C4 Cl1 . . 113.9(5) ?
Cl2 C4 H4A . . 108.8 ?
Cl1 C4 H4A . . 108.8 ?
Cl2 C4 H4B . . 108.8 ?
Cl1 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
Cl1A C4A Cl2A . . 113.2(6) ?
Cl1A C4A H4AA . . 108.9 ?
Cl2A C4A H4AA . . 108.9 ?
Cl1A C4A H4AB . . 108.9 ?
Cl2A C4A H4AB . . 108.9 ?
H4AA C4A H4AB . . 107.7 ?
C00D C104 C00E . . 118.2(3) ?
C00D C104 C006 . . 119.4(3) ?
C00E C104 C006 . . 122.3(3) ?
C00W C5 C00C . . 117.3(4) ?
C00W C5 C007 . . 119.7(3) ?
C00C C5 C007 . . 123.0(3) ?
C007 C006 C0A . . 120.4(3) ?
C007 C006 C104 . . 120.5(3) ?
C0A C006 C104 . . 119.0(3) ?
C006 C007 C5 . . 123.7(3) ?
C006 C007 B1 . . 117.1(3) ?
C5 C007 B1 . . 119.0(3) ?
C1_1 C008 N1 . . 121.7(6) ?
C1_1 C008 C9 . . 120.1(6) ?
N1 C008 C9 . . 113.1(4) ?
C1_2 C008 C9 . . 128.5(6) ?
C00P C9 C00G . . 117.5(3) ?
C00P C9 C008 . . 118.1(3) ?
C00G C9 C008 . . 124.4(4) ?
C00F C0A C006 . . 121.0(3) ?
C00F C0A C1_3 . . 118.1(9) ?
C006 C0A C1_3 . . 120.4(9) ?
C00F C0A C1_4 . . 121.4(12) ?
C006 C0A C1_4 . . 117.1(12) ?
C00Q C00C C5 . . 121.1(4) ?
C00Q C00C H00C . . 119.4 ?
C5 C00C H00C . . 119.4 ?
C00J C00D C104 . . 121.1(4) ?
C00J C00D H00D . . 119.5 ?
C104 C00D H00D . . 119.5 ?
C00K C00E C104 . . 120.4(4) ?
C00K C00E H00E . . 119.8 ?
C104 C00E H00E . . 119.8 ?
C0A C00F N2 . . 118.8(4) ?
C0A C00F C00H . . 125.5(3) ?
N2 C00F C00H . . 112.7(4) ?
C00N C00G C9 . . 120.7(4) ?
C00N C00G H00G . . 119.7 ?
C9 C00G H00G . . 119.7 ?
C00V C00H C00X . . 118.1(4) ?
C00V C00H C00F . . 123.7(4) ?
C00X C00H C00F . . 118.2(4) ?
C00L C00J C00D . . 120.1(4) ?
C00L C00J H00J . . 119.9 ?
C00D C00J H00J . . 119.9 ?
C00L C00K C00E . . 120.5(4) ?
C00L C00K H00K . . 119.8 ?
C00E C00K H00K . . 119.8 ?
C00J C00L C00K . . 119.8(4) ?
C00J C00L H00L . . 120.1 ?
C00K C00L H00L . . 120.1 ?
C00Y C00N C00G . . 120.9(4) ?
C00Y C00N H00N . . 119.5 ?
C00G C00N H00N . . 119.5 ?
C00Z C00P C9 . . 121.9(4) ?
C00Z C00P H00P . . 119.1 ?
C9 C00P H00P . . 119.1 ?
C016 C00Q C00C . . 120.4(4) ?
C016 C00Q H00Q . . 119.8 ?
C00C C00Q H00Q . . 119.8 ?
C00H C00V C011 . . 118.9(5) ?
C00H C00V H00V . . 120.6 ?
C011 C00V H00V . . 120.6 ?
C5 C00W C018 . . 121.6(4) ?
C5 C00W H00W . . 119.2 ?
C018 C00W H00W . . 119.2 ?
C017 C00X C00H . . 122.5(5) ?
C017 C00X H00X . . 118.7 ?
C00H C00X H00X . . 118.7 ?
C00N C00Y C00Z . . 119.4(4) ?
C00N C00Y H00Y . . 120.3 ?
C00Z C00Y H00Y . . 120.3 ?
C00P C00Z C00Y . . 119.6(4) ?
C00P C00Z H00Z . . 120.2 ?
C00Y C00Z H00Z . . 120.2 ?
C015 C011 C00V . . 121.0(5) ?
C015 C011 H011 . . 119.5 ?
C00V C011 H011 . . 119.5 ?
C017 C015 C011 . . 120.3(5) ?
C017 C015 H015 . . 119.8 ?
C011 C015 H015 . . 119.8 ?
C00Q C016 C018 . . 120.2(5) ?
C00Q C016 H016 . . 119.9 ?
C018 C016 H016 . . 119.9 ?
C015 C017 C00X . . 119.1(6) ?
C015 C017 H017 . . 120.5 ?
C00X C017 H017 . . 120.5 ?
C016 C018 C00W . . 119.5(5) ?
C016 C018 H018 . . 120.2 ?
C00W C018 H018 . . 120.2 ?
C008 C1_1 C2_1 . . 123.1(10) ?
C008 C1_1 C1_1 . 2_655 114.9(5) ?
C2_1 C1_1 C1_1 . 2_655 121.6(7) ?
C3_1 C2_1 C7_1 . . 118.1(7) ?
C3_1 C2_1 C1_1 . . 123.1(8) ?
C7_1 C2_1 C1_1 . . 118.9(8) ?
C2_1 C3_1 C4_1 . . 118.3(8) ?
C2_1 C3_1 H3_1 . . 120.9 ?
C4_1 C3_1 H3_1 . . 120.9 ?
C5_1 C4_1 C3_1 . . 120.0(9) ?
C5_1 C4_1 H4_1 . . 120.0 ?
C3_1 C4_1 H4_1 . . 120.0 ?
C4_1 C5_1 C6_1 . . 124.8(8) ?
C4_1 C5_1 H5_1 . . 117.6 ?
C6_1 C5_1 H5_1 . . 117.6 ?
C7_1 C6_1 C5_1 . . 111.8(8) ?
C7_1 C6_1 H6_1 . . 124.1 ?
C5_1 C6_1 H6_1 . . 124.1 ?
C6_1 C7_1 C2_1 . . 126.8(9) ?
C6_1 C7_1 H7_1 . . 116.6 ?
C2_1 C7_1 H7_1 . . 116.6 ?
C1_2 C1_2 C008 2_655 . 124.1(6) ?
C1_2 C1_2 C2_2 2_655 . 114.2(7) ?
C008 C1_2 C2_2 . . 120.1(10) ?
C3_2 C2_2 C7_2 . . 118.9(8) ?
C3_2 C2_2 C1_2 . . 119.6(8) ?
C7_2 C2_2 C1_2 . . 121.5(9) ?
C2_2 C3_2 C4_2 . . 121.8(9) ?
C2_2 C3_2 H3_2 . . 119.1 ?
C4_2 C3_2 H3_2 . . 119.1 ?
C5_2 C4_2 C3_2 . . 118.2(10) ?
C5_2 C4_2 H4_2 . . 120.9 ?
C3_2 C4_2 H4_2 . . 120.9 ?
C4_2 C5_2 C6_2 . . 123.5(9) ?
C4_2 C5_2 H5_2 . . 118.2 ?
C6_2 C5_2 H5_2 . . 118.2 ?
C7_2 C6_2 C5_2 . . 116.2(9) ?
C7_2 C6_2 H6_2 . . 121.9 ?
C5_2 C6_2 H6_2 . . 121.9 ?
C6_2 C7_2 C2_2 . . 121.1(10) ?
C6_2 C7_2 H7_2 . . 119.4 ?
C2_2 C7_2 H7_2 . . 119.4 ?
C6_3 C1_3 C2_3 . . 118.0(13) ?
C6_3 C1_3 C0A . . 118.9(13) ?
C2_3 C1_3 C0A . . 123.0(11) ?
C3_3 C2_3 C1_3 . . 120.6(11) ?
C3_3 C2_3 H2_3 . . 119.7 ?
C1_3 C2_3 H2_3 . . 119.7 ?
C2_3 C3_3 C4_3 . . 121.6(10) ?
C2_3 C3_3 H3_3 . . 119.2 ?
C4_3 C3_3 H3_3 . . 119.2 ?
C5_3 C4_3 C3_3 . . 119.5(10) ?
C5_3 C4_3 H4_3 . . 120.3 ?
C3_3 C4_3 H4_3 . . 120.3 ?
C4_3 C5_3 C6_3 . . 119.0(10) ?
C4_3 C5_3 H5_3 . . 120.5 ?
C6_3 C5_3 H5_3 . . 120.5 ?
C1_3 C6_3 C5_3 . . 121.2(11) ?
C1_3 C6_3 H6_3 . . 119.4 ?
C5_3 C6_3 H6_3 . . 119.4 ?
C6_4 C1_4 C2_4 . . 121.6(19) ?
C6_4 C1_4 C0A . . 125.5(19) ?
C2_4 C1_4 C0A . . 112.9(18) ?
C1_4 C2_4 C3_4 . . 118.7(16) ?
C1_4 C2_4 H2_4 . . 120.6 ?
C3_4 C2_4 H2_4 . . 120.6 ?
C4_4 C3_4 C2_4 . . 117.9(16) ?
C4_4 C3_4 H3_4 . . 121.1 ?
C2_4 C3_4 H3_4 . . 121.1 ?
C3_4 C4_4 C5_4 . . 122.8(17) ?
C3_4 C4_4 H4_4 . . 118.6 ?
C5_4 C4_4 H4_4 . . 118.6 ?
C4_4 C5_4 C6_4 . . 120.5(17) ?
C4_4 C5_4 H5_4 . . 119.8 ?
C6_4 C5_4 H5_4 . . 119.8 ?
C1_4 C6_4 C5_4 . . 118.3(17) ?
C1_4 C6_4 H6_4 . . 120.8 ?
C5_4 C6_4 H6_4 . . 120.8 ?

####################################################################### 
# 
# 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_PPh4[4-mix]
_database_code_depnum_ccdc_archive 'CCDC 2143492'
loop_
_audit_author_name
_audit_author_address
'Guillaume Belanger-Chabot'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'tetraphenylphosphonium salts of mixed chloro/azido-2,3,4,5-tetraphenylborolates'
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H42 B Cl3.75 N0.74 P'
_chemical_formula_sum            'C53 H42 B Cl3.75 N0.74 P'
_chemical_formula_weight         864.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   18.758(2)
_cell_length_b                   12.3357(14)
_cell_length_c                   18.957(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.531(4)
_cell_angle_gamma                90
_cell_volume                     4385.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9644
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.67


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.329
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0780
-1.00 0.00 -1.00 0.0950
-1.00 1.00 -1.00 0.0860
1.00 -1.00 1.00 0.0280
0.00 -1.00 1.00 0.0750
0.00 1.00 -1.00 0.0840
-1.00 -1.00 1.00 0.1190
1.00 1.00 -1.00 0.0900
-1.00 0.00 0.00 0.1120
1.00 0.00 0.00 0.0570
-1.00 -1.00 0.00 0.0900
1.00 1.00 0.00 0.1060
1.00 -1.00 0.00 0.0170
-1.00 1.00 1.00 0.0710
1.00 -1.00 -1.00 0.0170

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            79940
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8972
_reflns_number_gt                8245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms XXX and YYY were restrained to the value of ???.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.
The 1-2 and 1-3 distances in XXX and YYY residues were restrained to the same 
values with SAME.
The Uii displacement parameters of atoms XXX and YYY were restrained with ISOR 
keyword to approximate isotropic behavior.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+5.1245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8972
_refine_ls_number_parameters     616
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.96601(3) 0.31470(5) 0.33831(3) 0.0198(2) Uani 0.880(3) 1 d . U P A 1
N1 N 0.9890(11) 0.3501(10) 0.3357(8) 0.028(3) Uani 0.120(3) 1 d D U P A 2
N2 N 0.9690(8) 0.2611(12) 0.2895(8) 0.025(3) Uani 0.120(3) 1 d . U P A 2
N3 N 0.9624(10) 0.1800(15) 0.2570(10) 0.039(4) Uani 0.120(3) 1 d . U P A 2
Cl1 Cl 1.07208(5) 0.49835(6) 0.31686(3) 0.0151(3) Uani 0.872(6) 1 d . U P A 1
N4 N 1.0481(14) 0.531(2) 0.3036(13) 0.046(6) Uani 0.128(6) 1 d . U P A 2
N5 N 1.1045(18) 0.4983(14) 0.3300(11) 0.024(4) Uani 0.128(6) 1 d . U P A 2
N6 N 1.1608(9) 0.4770(15) 0.3504(11) 0.047(6) Uani 0.128(6) 1 d . U P A 2
P1 P 0.41164(2) 0.43406(4) 0.18502(2) 0.01242(10) Uani 1 1 d . . . . .
B1 B 0.98050(11) 0.44542(17) 0.28699(11) 0.0157(4) Uani 1 1 d D . . . .
C1 C 0.92025(10) 0.53642(15) 0.29868(10) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.88584(10) 0.55192(15) 0.23566(10) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.91472(10) 0.47961(15) 0.17959(10) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.97149(10) 0.42099(16) 0.20368(10) 0.0173(4) Uani 1 1 d . . . . .
C1_1 C 0.91137(9) 0.60028(15) 0.36364(10) 0.0153(4) Uani 1 1 d . . . . .
C2_1 C 0.92447(10) 0.55074(17) 0.42944(10) 0.0203(4) Uani 1 1 d . . . . .
H2_1 H 0.9362 0.4759 0.4311 0.024 Uiso 1 1 calc R U . . .
C3_1 C 0.92067(11) 0.60860(18) 0.49204(11) 0.0231(4) Uani 1 1 d . . . . .
H3_1 H 0.9290 0.5729 0.5359 0.028 Uiso 1 1 calc R U . . .
C4_1 C 0.90481(11) 0.71824(18) 0.49064(11) 0.0244(4) Uani 1 1 d . . . . .
H4_1 H 0.9027 0.7583 0.5333 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.89197(10) 0.76909(17) 0.42609(11) 0.0216(4) Uani 1 1 d . . . . .
H5_1 H 0.8809 0.8442 0.4248 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.89519(10) 0.71112(16) 0.36371(10) 0.0177(4) Uani 1 1 d . . . . .
H6_1 H 0.8862 0.7472 0.3201 0.021 Uiso 1 1 calc R U . . .
C1_2 C 0.82988(10) 0.63429(15) 0.21968(10) 0.0172(4) Uani 1 1 d . . . . .
C2_2 C 0.76886(10) 0.64253(17) 0.26026(11) 0.0218(4) Uani 1 1 d . . . . .
H2_2 H 0.7609 0.5909 0.2964 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.71961(11) 0.72541(19) 0.24844(13) 0.0294(5) Uani 1 1 d . . . . .
H3_2 H 0.6782 0.7295 0.2761 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.73078(12) 0.80185(18) 0.19652(13) 0.0330(6) Uani 1 1 d . . . . .
H4_2 H 0.6977 0.8593 0.1892 0.040 Uiso 1 1 calc R U . . .
C5_2 C 0.79044(13) 0.79430(18) 0.15511(12) 0.0309(5) Uani 1 1 d . . . . .
H5_2 H 0.7979 0.8462 0.1190 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.83946(11) 0.71088(17) 0.16626(11) 0.0233(4) Uani 1 1 d . . . . .
H6_2 H 0.8799 0.7059 0.1373 0.028 Uiso 1 1 calc R U . . .
C1_3 C 0.88057(10) 0.47308(15) 0.10786(10) 0.0171(4) Uani 1 1 d . . . . .
C2_3 C 0.81267(10) 0.42861(17) 0.09863(11) 0.0208(4) Uani 1 1 d . . . . .
H2_3 H 0.7864 0.4084 0.1387 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.78305(11) 0.41347(18) 0.03141(12) 0.0263(5) Uani 1 1 d . . . . .
H3_3 H 0.7371 0.3817 0.0257 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.82048(12) 0.44482(19) -0.02745(11) 0.0276(5) Uani 1 1 d . . . . .
H4_3 H 0.8008 0.4327 -0.0734 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.88625(12) 0.49351(19) -0.01901(11) 0.0284(5) Uani 1 1 d . . . . .
H5_3 H 0.9111 0.5176 -0.0591 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.91630(11) 0.50738(18) 0.04829(11) 0.0234(4) Uani 1 1 d . . . . .
H6_3 H 0.9618 0.5407 0.0537 0.028 Uiso 1 1 calc R U . . .
C1_4 C 1.01120(11) 0.33925(17) 0.16330(10) 0.0202(4) Uani 1 1 d . . . . .
C2_4 C 0.97801(12) 0.2668(2) 0.11622(12) 0.0331(5) Uani 1 1 d . . . . .
H2_4 H 0.9277 0.2688 0.1096 0.040 Uiso 1 1 calc R U . . .
C3_4 C 1.01750(14) 0.1917(2) 0.07900(13) 0.0393(6) Uani 1 1 d . . . . .
H3_4 H 0.9938 0.1432 0.0472 0.047 Uiso 1 1 calc R U . . .
C4_4 C 1.09118(13) 0.1868(2) 0.08776(11) 0.0322(5) Uani 1 1 d . . . . .
H4_4 H 1.1182 0.1371 0.0610 0.039 Uiso 1 1 calc R U . . .
C5_4 C 1.12449(12) 0.25495(19) 0.13574(12) 0.0302(5) Uani 1 1 d . . . . .
H5_4 H 1.1747 0.2508 0.1432 0.036 Uiso 1 1 calc R U . . .
C6_4 C 1.08524(11) 0.32984(18) 0.17329(11) 0.0251(4) Uani 1 1 d . . . . .
H6_4 H 1.1091 0.3757 0.2065 0.030 Uiso 1 1 calc R U . . .
C1_5 C 0.49839(10) 0.48054(15) 0.16147(10) 0.0149(4) Uani 1 1 d . . . . .
C2_5 C 0.50751(10) 0.53050(15) 0.09604(10) 0.0163(4) Uani 1 1 d . . . . .
H2_5 H 0.4684 0.5372 0.0635 0.020 Uiso 1 1 calc R U . . .
C3_5 C 0.57415(11) 0.57021(16) 0.07898(10) 0.0196(4) Uani 1 1 d . . . . .
H3_5 H 0.5804 0.6055 0.0350 0.023 Uiso 1 1 calc R U . . .
C4_5 C 0.63153(11) 0.55856(17) 0.12577(11) 0.0236(4) Uani 1 1 d . . . . .
H4_5 H 0.6770 0.5862 0.1140 0.028 Uiso 1 1 calc R U . . .
C5_5 C 0.62282(11) 0.50665(18) 0.18970(12) 0.0255(5) Uani 1 1 d . . . . .
H5_5 H 0.6627 0.4972 0.2211 0.031 Uiso 1 1 calc R U . . .
C6_5 C 0.55637(10) 0.46831(17) 0.20832(11) 0.0206(4) Uani 1 1 d . . . . .
H6_5 H 0.5504 0.4340 0.2526 0.025 Uiso 1 1 calc R U . . .
C1_6 C 0.42090(9) 0.36318(15) 0.26746(10) 0.0148(4) Uani 1 1 d . . . . .
C2_6 C 0.43529(10) 0.25230(16) 0.26955(10) 0.0179(4) Uani 1 1 d . . . . .
H2_6 H 0.4363 0.2116 0.2271 0.021 Uiso 1 1 calc R U . . .
C3_6 C 0.44803(11) 0.20195(17) 0.33395(11) 0.0231(4) Uani 1 1 d . . . . .
H3_6 H 0.4578 0.1264 0.3357 0.028 Uiso 1 1 calc R U . . .
C4_6 C 0.44655(12) 0.26138(18) 0.39586(11) 0.0269(5) Uani 1 1 d . . . . .
H4_6 H 0.4551 0.2265 0.4399 0.032 Uiso 1 1 calc R U . . .
C5_6 C 0.43267(13) 0.37150(19) 0.39366(11) 0.0296(5) Uani 1 1 d . . . . .
H5_6 H 0.4322 0.4120 0.4363 0.036 Uiso 1 1 calc R U . . .
C6_6 C 0.41941(12) 0.42315(17) 0.32962(10) 0.0237(4) Uani 1 1 d . . . . .
H6_6 H 0.4094 0.4986 0.3282 0.028 Uiso 1 1 calc R U . . .
C1_7 C 0.35170(10) 0.54594(15) 0.19578(9) 0.0150(4) Uani 1 1 d . . . . .
C2_7 C 0.28383(10) 0.52582(16) 0.22277(10) 0.0193(4) Uani 1 1 d . . . . .
H2_7 H 0.2720 0.4555 0.2391 0.023 Uiso 1 1 calc R U . . .
C3_7 C 0.23446(10) 0.60881(17) 0.22540(11) 0.0221(4) Uani 1 1 d . . . . .
H3_7 H 0.1886 0.5957 0.2437 0.027 Uiso 1 1 calc R U . . .
C4_7 C 0.25210(11) 0.71141(17) 0.20119(11) 0.0238(4) Uani 1 1 d . . . . .
H4_7 H 0.2175 0.7676 0.2012 0.029 Uiso 1 1 calc R U . . .
C5_7 C 0.31976(11) 0.73255(17) 0.17700(11) 0.0238(4) Uani 1 1 d . . . . .
H5_7 H 0.3318 0.8036 0.1620 0.029 Uiso 1 1 calc R U . . .
C6_7 C 0.36998(10) 0.64988(16) 0.17467(10) 0.0192(4) Uani 1 1 d . . . . .
H6_7 H 0.4166 0.6644 0.1587 0.023 Uiso 1 1 calc R U . . .
C1_8 C 0.37735(10) 0.34818(15) 0.11554(9) 0.0143(4) Uani 1 1 d . . . . .
C2_8 C 0.31046(10) 0.36570(17) 0.08371(10) 0.0198(4) Uani 1 1 d . . . . .
H2_8 H 0.2813 0.4233 0.0994 0.024 Uiso 1 1 calc R U . . .
C3_8 C 0.28648(11) 0.29900(18) 0.02913(11) 0.0239(4) Uani 1 1 d . . . . .
H3_8 H 0.2413 0.3119 0.0069 0.029 Uiso 1 1 calc R U . . .
C4_8 C 0.32835(11) 0.21373(17) 0.00707(11) 0.0230(4) Uani 1 1 d . . . . .
H4_8 H 0.3115 0.1674 -0.0298 0.028 Uiso 1 1 calc R U . . .
C5_8 C 0.39494(11) 0.19580(16) 0.03869(11) 0.0220(4) Uani 1 1 d . . . . .
H5_8 H 0.4234 0.1370 0.0235 0.026 Uiso 1 1 calc R U . . .
C6_8 C 0.41996(10) 0.26299(15) 0.09215(10) 0.0176(4) Uani 1 1 d . . . . .
H6_8 H 0.4660 0.2514 0.1130 0.021 Uiso 1 1 calc R U . . .
C1_9 C 0.72897(19) 0.6199(3) 0.50171(17) 0.0627(12) Uani 0.863(3) 1 d D U P B 1
H1A_9 H 0.7094 0.6878 0.5211 0.075 Uiso 0.863(3) 1 calc R U P B 1
H1B_9 H 0.7741 0.6378 0.4784 0.075 Uiso 0.863(3) 1 calc R U P B 1
Cl1_9 Cl 0.66796(6) 0.56664(8) 0.43870(7) 0.0532(3) Uani 0.863(3) 1 d D U P B 1
Cl2_9 Cl 0.74711(4) 0.52867(7) 0.57141(7) 0.0463(3) Uani 0.863(3) 1 d D U P B 1
C1A_9 C 0.7185(10) 0.6176(16) 0.4436(8) 0.068(6) Uani 0.137(3) 1 d D U P B 2
H1AA_9 H 0.7105 0.6960 0.4516 0.082 Uiso 0.137(3) 1 calc R U P B 2
H1AB_9 H 0.7610 0.6099 0.4142 0.082 Uiso 0.137(3) 1 calc R U P B 2
Cl1A_9 Cl 0.6440(4) 0.5632(7) 0.3978(5) 0.072(2) Uani 0.137(3) 1 d D U P B 2
Cl2A_9 Cl 0.7350(3) 0.5537(9) 0.5253(5) 0.076(3) Uani 0.137(3) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 B1 1.906(2) . ?
N1 N2 1.45(2) . ?
N1 B1 1.5004(10) . ?
N2 N3 1.18(2) . ?
Cl1 B1 1.909(2) . ?
N4 N5 1.23(5) . ?
N4 B1 1.67(2) . ?
N5 N6 1.15(4) . ?
P1 C1_5 1.7930(19) . ?
P1 C1_6 1.7951(19) . ?
P1 C1_7 1.7953(19) . ?
P1 C1_8 1.7960(18) . ?
B1 C4 1.612(3) . ?
B1 C1 1.612(3) . ?
C1 C2 1.356(3) . ?
C1 C1_1 1.475(3) . ?
C2 C1_2 1.486(3) . ?
C2 C3 1.500(3) . ?
C3 C4 1.356(3) . ?
C3 C1_3 1.490(3) . ?
C4 C1_4 1.479(3) . ?
C1_1 C6_1 1.401(3) . ?
C1_1 C2_1 1.405(3) . ?
C2_1 C3_1 1.388(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.385(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.390(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.400(3) . ?
C1_2 C6_2 1.400(3) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.383(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.393(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.394(3) . ?
C1_3 C6_3 1.394(3) . ?
C2_3 C3_3 1.389(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.389(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.398(3) . ?
C1_4 C6_4 1.402(3) . ?
C2_4 C3_4 1.390(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.389(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.376(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.389(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.394(3) . ?
C1_5 C2_5 1.400(3) . ?
C2_5 C3_5 1.389(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.384(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.387(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.392(3) . ?
C1_6 C2_6 1.395(3) . ?
C2_6 C3_6 1.385(3) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.385(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.384(3) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.388(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.389(3) . ?
C1_7 C2_7 1.407(3) . ?
C2_7 C3_7 1.382(3) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.389(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.386(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.390(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.395(3) . ?
C1_8 C6_8 1.400(3) . ?
C2_8 C3_8 1.387(3) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.384(3) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.389(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.382(3) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 Cl1_9 1.759(3) . ?
C1_9 Cl2_9 1.762(3) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C1A_9 Cl1A_9 1.758(3) . ?
C1A_9 Cl2A_9 1.759(3) . ?
C1A_9 H1AA_9 0.9900 . ?
C1A_9 H1AB_9 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 B1 101.6(11) . . ?
N3 N2 N1 168.7(17) . . ?
N5 N4 B1 121(2) . . ?
N6 N5 N4 172(2) . . ?
C1_5 P1 C1_6 107.77(9) . . ?
C1_5 P1 C1_7 110.96(9) . . ?
C1_6 P1 C1_7 108.77(9) . . ?
C1_5 P1 C1_8 108.40(9) . . ?
C1_6 P1 C1_8 112.06(9) . . ?
C1_7 P1 C1_8 108.88(9) . . ?
N1 B1 C4 117.6(7) . . ?
N1 B1 C1 121.6(7) . . ?
C4 B1 C1 102.08(15) . . ?
N1 B1 N4 108.2(14) . . ?
C4 B1 N4 111.2(9) . . ?
C1 B1 N4 93.7(11) . . ?
C4 B1 Cl2 109.22(14) . . ?
C1 B1 Cl2 114.12(14) . . ?
C4 B1 Cl1 115.10(14) . . ?
C1 B1 Cl1 110.46(13) . . ?
Cl2 B1 Cl1 106.10(10) . . ?
C2 C1 C1_1 126.76(17) . . ?
C2 C1 B1 107.21(16) . . ?
C1_1 C1 B1 125.57(16) . . ?
C1 C2 C1_2 126.36(17) . . ?
C1 C2 C3 111.60(16) . . ?
C1_2 C2 C3 121.91(16) . . ?
C4 C3 C1_3 126.38(17) . . ?
C4 C3 C2 111.94(16) . . ?
C1_3 C3 C2 121.63(16) . . ?
C3 C4 C1_4 126.22(17) . . ?
C3 C4 B1 106.92(16) . . ?
C1_4 C4 B1 126.39(16) . . ?
C6_1 C1_1 C2_1 117.17(18) . . ?
C6_1 C1_1 C1 123.47(17) . . ?
C2_1 C1_1 C1 119.21(17) . . ?
C3_1 C2_1 C1_1 121.58(19) . . ?
C3_1 C2_1 H2_1 119.2 . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C4_1 C3_1 C2_1 120.10(19) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 119.31(19) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C6_1 C5_1 C4_1 120.54(19) . . ?
C6_1 C5_1 H5_1 119.7 . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C5_1 C6_1 C1_1 121.29(18) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C1_1 C6_1 H6_1 119.4 . . ?
C2_2 C1_2 C6_2 118.12(18) . . ?
C2_2 C1_2 C2 121.40(18) . . ?
C6_2 C1_2 C2 120.34(18) . . ?
C3_2 C2_2 C1_2 120.9(2) . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C4_2 C3_2 C2_2 120.2(2) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C3_2 C4_2 C5_2 119.8(2) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 120.2(2) . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C1_2 120.8(2) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C1_2 C6_2 H6_2 119.6 . . ?
C2_3 C1_3 C6_3 118.38(18) . . ?
C2_3 C1_3 C3 120.34(17) . . ?
C6_3 C1_3 C3 121.24(18) . . ?
C3_3 C2_3 C1_3 120.67(19) . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 120.1(2) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 119.90(19) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0(2) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.9(2) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C1_3 C6_3 H6_3 119.6 . . ?
C2_4 C1_4 C6_4 117.14(19) . . ?
C2_4 C1_4 C4 123.00(18) . . ?
C6_4 C1_4 C4 119.83(18) . . ?
C3_4 C2_4 C1_4 121.1(2) . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C4_4 C3_4 C2_4 120.7(2) . . ?
C4_4 C3_4 H3_4 119.6 . . ?
C2_4 C3_4 H3_4 119.6 . . ?
C5_4 C4_4 C3_4 119.0(2) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 120.5(2) . . ?
C4_4 C5_4 H5_4 119.8 . . ?
C6_4 C5_4 H5_4 119.8 . . ?
C5_4 C6_4 C1_4 121.5(2) . . ?
C5_4 C6_4 H6_4 119.2 . . ?
C1_4 C6_4 H6_4 119.2 . . ?
C6_5 C1_5 C2_5 120.04(17) . . ?
C6_5 C1_5 P1 120.31(15) . . ?
C2_5 C1_5 P1 119.65(14) . . ?
C3_5 C2_5 C1_5 119.59(18) . . ?
C3_5 C2_5 H2_5 120.2 . . ?
C1_5 C2_5 H2_5 120.2 . . ?
C4_5 C3_5 C2_5 120.24(18) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C3_5 C4_5 C5_5 120.08(19) . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C4_5 C5_5 C6_5 120.55(19) . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C5_5 C6_5 C1_5 119.47(19) . . ?
C5_5 C6_5 H6_5 120.3 . . ?
C1_5 C6_5 H6_5 120.3 . . ?
C6_6 C1_6 C2_6 120.35(18) . . ?
C6_6 C1_6 P1 118.32(15) . . ?
C2_6 C1_6 P1 121.11(15) . . ?
C3_6 C2_6 C1_6 119.58(18) . . ?
C3_6 C2_6 H2_6 120.2 . . ?
C1_6 C2_6 H2_6 120.2 . . ?
C4_6 C3_6 C2_6 120.20(19) . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C5_6 C4_6 C3_6 120.14(19) . . ?
C5_6 C4_6 H4_6 119.9 . . ?
C3_6 C4_6 H4_6 119.9 . . ?
C4_6 C5_6 C6_6 120.4(2) . . ?
C4_6 C5_6 H5_6 119.8 . . ?
C6_6 C5_6 H5_6 119.8 . . ?
C5_6 C6_6 C1_6 119.30(19) . . ?
C5_6 C6_6 H6_6 120.4 . . ?
C1_6 C6_6 H6_6 120.4 . . ?
C6_7 C1_7 C2_7 120.03(17) . . ?
C6_7 C1_7 P1 121.11(14) . . ?
C2_7 C1_7 P1 118.78(14) . . ?
C3_7 C2_7 C1_7 119.74(18) . . ?
C3_7 C2_7 H2_7 120.1 . . ?
C1_7 C2_7 H2_7 120.1 . . ?
C2_7 C3_7 C4_7 119.81(19) . . ?
C2_7 C3_7 H3_7 120.1 . . ?
C4_7 C3_7 H3_7 120.1 . . ?
C5_7 C4_7 C3_7 120.60(19) . . ?
C5_7 C4_7 H4_7 119.7 . . ?
C3_7 C4_7 H4_7 119.7 . . ?
C4_7 C5_7 C6_7 120.01(19) . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C1_7 C6_7 C5_7 119.70(18) . . ?
C1_7 C6_7 H6_7 120.2 . . ?
C5_7 C6_7 H6_7 120.2 . . ?
C2_8 C1_8 C6_8 119.61(17) . . ?
C2_8 C1_8 P1 121.76(15) . . ?
C6_8 C1_8 P1 118.61(14) . . ?
C3_8 C2_8 C1_8 120.06(19) . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C4_8 C3_8 C2_8 120.04(18) . . ?
C4_8 C3_8 H3_8 120.0 . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C3_8 C4_8 C5_8 120.12(19) . . ?
C3_8 C4_8 H4_8 119.9 . . ?
C5_8 C4_8 H4_8 119.9 . . ?
C6_8 C5_8 C4_8 120.34(19) . . ?
C6_8 C5_8 H5_8 119.8 . . ?
C4_8 C5_8 H5_8 119.8 . . ?
C5_8 C6_8 C1_8 119.81(18) . . ?
C5_8 C6_8 H6_8 120.1 . . ?
C1_8 C6_8 H6_8 120.1 . . ?
Cl1_9 C1_9 Cl2_9 112.3(2) . . ?
Cl1_9 C1_9 H1A_9 109.1 . . ?
Cl2_9 C1_9 H1A_9 109.1 . . ?
Cl1_9 C1_9 H1B_9 109.1 . . ?
Cl2_9 C1_9 H1B_9 109.1 . . ?
H1A_9 C1_9 H1B_9 107.9 . . ?
Cl1A_9 C1A_9 Cl2A_9 112.5(4) . . ?
Cl1A_9 C1A_9 H1AA_9 109.1 . . ?
Cl2A_9 C1A_9 H1AA_9 109.1 . . ?
Cl1A_9 C1A_9 H1AB_9 109.1 . . ?
Cl2A_9 C1A_9 H1AB_9 109.1 . . ?
H1AA_9 C1A_9 H1AB_9 107.8 . . ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_PPN[6]
_database_code_depnum_ccdc_archive 'CCDC 2143491'
loop_
_audit_author_name
_audit_author_address
'Guillaume Belanger-Chabot'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
'bis(triphenylphosphine)iminium dichloro-2,3,4,5-tetraphenylborolate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H52 B Cl4 N P2'
_chemical_formula_sum            'C65 H52 B Cl4 N P2'
_chemical_formula_weight         1061.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4915(6)
_cell_length_b                   13.6720(7)
_cell_length_c                   17.9784(8)
_cell_angle_alpha                81.894(2)
_cell_angle_beta                 75.6420(10)
_cell_angle_gamma                85.430(2)
_cell_volume                     2706.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.46


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.320
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.1110
0.00 1.00 -1.00 0.1230
1.00 0.00 -1.00 0.0430
-1.00 0.00 1.00 0.0910
-1.00 0.00 0.00 0.1160
1.00 0.00 0.00 0.0440
-1.00 0.00 -1.00 0.1300
1.00 0.00 1.00 0.0790
0.00 0.00 -1.00 0.0880
0.00 0.00 1.00 0.1100
0.00 1.00 0.00 0.1200
0.00 -1.00 0.00 0.0830

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            67016
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11075
_reflns_number_gt                9575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms XXX 
and XXX of the residue YYY were restrained to the same value with similarity 
restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+2.8235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11075
_refine_ls_number_parameters     743
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31829(6) 0.21163(5) 0.20019(4) 0.02626(15) Uani 1 1 d . . . . .
B1 B 0.4097(3) 0.2544(2) 0.26290(16) 0.0211(6) Uani 1 1 d . . . . .
C1 C 0.4706(2) 0.35759(18) 0.22654(14) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.4274(2) 0.42421(19) 0.27673(14) 0.0208(5) Uani 1 1 d . . . . .
Cl2 Cl 0.53059(6) 0.15447(5) 0.27421(4) 0.03104(17) Uani 1 1 d . . . . .
C3 C 0.3388(2) 0.37898(19) 0.34723(14) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.3244(2) 0.28338(18) 0.34329(14) 0.0202(5) Uani 1 1 d . . . . .
C1_1 C 0.5667(2) 0.37751(18) 0.15532(14) 0.0219(5) Uani 1 1 d . . . . .
C2_1 C 0.6845(2) 0.3877(2) 0.16028(16) 0.0294(6) Uani 1 1 d . . . . .
H2_1 H 0.701724 0.381315 0.209800 0.035 Uiso 1 1 calc R U . . .
C3_1 C 0.7767(3) 0.4068(2) 0.09464(17) 0.0342(6) Uani 1 1 d . . . . .
H3_1 H 0.856189 0.413058 0.099496 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.7533(3) 0.4168(2) 0.02246(17) 0.0353(7) Uani 1 1 d . . . . .
H4_1 H 0.816289 0.430162 -0.022603 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.6376(3) 0.4073(2) 0.01586(16) 0.0352(7) Uani 1 1 d . . . . .
H5_1 H 0.621026 0.415064 -0.033902 0.042 Uiso 1 1 calc R U . . .
C6_1 C 0.5452(3) 0.3865(2) 0.08158(16) 0.0291(6) Uani 1 1 d . . . . .
H6_1 H 0.466523 0.378262 0.076170 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.4590(2) 0.52922(18) 0.26519(14) 0.0220(5) Uani 1 1 d . . . . .
C8_1 C 0.5057(2) 0.5703(2) 0.31768(16) 0.0276(6) Uani 1 1 d . . . . .
H8_1 H 0.516439 0.530769 0.363606 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.5369(3) 0.6688(2) 0.30329(18) 0.0341(7) Uani 1 1 d . . . . .
H9_1 H 0.571163 0.695559 0.338580 0.041 Uiso 1 1 calc R U . . .
C10_1 C 0.5182(2) 0.7280(2) 0.23771(18) 0.0319(6) Uani 1 1 d . . . . .
H10_1 H 0.537871 0.795475 0.228585 0.038 Uiso 1 1 calc R U . . .
C11_1 C 0.4708(2) 0.6885(2) 0.18564(17) 0.0296(6) Uani 1 1 d . . . . .
H11_1 H 0.457395 0.729091 0.140827 0.035 Uiso 1 1 calc R U . . .
C12_1 C 0.4427(2) 0.58983(19) 0.19857(15) 0.0241(5) Uani 1 1 d . . . . .
H12_1 H 0.411921 0.562961 0.161772 0.029 Uiso 1 1 calc R U . . .
C13_1 C 0.2751(2) 0.43911(19) 0.40981(14) 0.0226(5) Uani 1 1 d . . . . .
C14_1 C 0.2974(3) 0.4204(2) 0.48317(16) 0.0305(6) Uani 1 1 d . . . . .
H14_1 H 0.356003 0.370479 0.492963 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.2353(3) 0.4736(2) 0.54241(17) 0.0365(7) Uani 1 1 d . . . . .
H15_1 H 0.252806 0.460684 0.591901 0.044 Uiso 1 1 calc R U . . .
C16_1 C 0.1488(3) 0.5447(2) 0.52973(16) 0.0326(6) Uani 1 1 d . . . . .
H16_1 H 0.105383 0.580176 0.570516 0.039 Uiso 1 1 calc R U . . .
C17_1 C 0.1251(3) 0.5644(2) 0.45696(17) 0.0319(6) Uani 1 1 d . . . . .
H17_1 H 0.065087 0.613432 0.447953 0.038 Uiso 1 1 calc R U . . .
C18_1 C 0.1888(3) 0.5129(2) 0.39731(16) 0.0302(6) Uani 1 1 d . . . . .
H18_1 H 0.173287 0.528154 0.347346 0.036 Uiso 1 1 calc R U . . .
C19_1 C 0.2338(2) 0.22144(19) 0.40000(14) 0.0234(5) Uani 1 1 d . . . . .
C20_1 C 0.1150(2) 0.2577(2) 0.42530(16) 0.0304(6) Uani 1 1 d . . . . .
H20_1 H 0.092530 0.322981 0.406173 0.036 Uiso 1 1 calc R U . . .
C21_1 C 0.0295(3) 0.2002(2) 0.47769(19) 0.0399(7) Uani 1 1 d . . . . .
H21_1 H -0.050625 0.226227 0.493901 0.048 Uiso 1 1 calc R U . . .
C22_1 C 0.0606(3) 0.1056(2) 0.50619(18) 0.0435(8) Uani 1 1 d . . . . .
H22_1 H 0.002687 0.066736 0.543019 0.052 Uiso 1 1 calc R U . . .
C23_1 C 0.1769(3) 0.0675(2) 0.48083(18) 0.0409(8) Uani 1 1 d . . . . .
H23_1 H 0.198170 0.001716 0.499657 0.049 Uiso 1 1 calc R U . . .
C24_1 C 0.2627(3) 0.1245(2) 0.42813(16) 0.0295(6) Uani 1 1 d . . . . .
H24_1 H 0.341911 0.097244 0.411034 0.035 Uiso 1 1 calc R U . . .
P1_2 P 1.13930(5) 0.87681(4) 0.15133(3) 0.01769(14) Uani 1 1 d . . . . .
N1_2 N 1.09181(18) 0.77387(15) 0.14395(12) 0.0207(4) Uani 1 1 d . . . . .
P2_2 P 0.96955(5) 0.71845(4) 0.17038(3) 0.01651(14) Uani 1 1 d . . . . .
C1_3 C 1.2142(2) 0.86796(18) 0.22884(14) 0.0196(5) Uani 1 1 d . . . . .
C2_3 C 1.1973(2) 0.78863(19) 0.28750(14) 0.0229(5) Uani 1 1 d . . . . .
H2_3 H 1.151321 0.735037 0.284865 0.028 Uiso 1 1 calc R U . . .
C3_3 C 1.2482(2) 0.7885(2) 0.34980(16) 0.0302(6) Uani 1 1 d . . . . .
H3_3 H 1.237592 0.734357 0.389921 0.036 Uiso 1 1 calc R U . . .
C4_3 C 1.3145(3) 0.8670(2) 0.35364(17) 0.0349(7) Uani 1 1 d . . . . .
H4_3 H 1.348250 0.866739 0.396855 0.042 Uiso 1 1 calc R U . . .
C5_3 C 1.3321(3) 0.9455(2) 0.29544(18) 0.0340(6) Uani 1 1 d . . . . .
H5_3 H 1.377872 0.999046 0.298563 0.041 Uiso 1 1 calc R U . . .
C6_3 C 1.2830(2) 0.9461(2) 0.23257(16) 0.0263(6) Uani 1 1 d . . . . .
H6_3 H 1.295993 0.999514 0.191944 0.032 Uiso 1 1 calc R U . . .
C7_3 C 1.2460(2) 0.91695(19) 0.06217(14) 0.0217(5) Uani 1 1 d . . . . .
C8_3 C 1.3171(2) 0.8460(2) 0.02036(15) 0.0252(5) Uani 1 1 d . . . . .
H8_3 H 1.307656 0.777629 0.038221 0.030 Uiso 1 1 calc R U . . .
C9_3 C 1.4019(2) 0.8756(2) -0.04751(16) 0.0313(6) Uani 1 1 d . . . . .
H9_3 H 1.450076 0.827298 -0.076107 0.038 Uiso 1 1 calc R U . . .
C10_3 C 1.4163(3) 0.9750(2) -0.07349(17) 0.0337(6) Uani 1 1 d . . . . .
H10_3 H 1.474331 0.994833 -0.119883 0.040 Uiso 1 1 calc R U . . .
C11_3 C 1.3466(3) 1.0459(2) -0.03215(16) 0.0321(6) Uani 1 1 d . . . . .
H11_3 H 1.356654 1.114097 -0.050396 0.039 Uiso 1 1 calc R U . . .
C12_3 C 1.2615(2) 1.0175(2) 0.03622(15) 0.0265(6) Uani 1 1 d . . . . .
H12_3 H 1.214445 1.066120 0.064949 0.032 Uiso 1 1 calc R U . . .
C13_3 C 1.0254(2) 0.97465(19) 0.16760(15) 0.0241(5) Uani 1 1 d . . . . .
C14_3 C 0.9992(3) 1.0215(2) 0.23346(18) 0.0348(7) Uani 1 1 d . . . . .
H14_3 H 1.043829 1.003806 0.271717 0.042 Uiso 1 1 calc R U . . .
C15_3 C 0.9067(3) 1.0952(2) 0.2436(2) 0.0491(9) Uani 1 1 d . . . . .
H15_3 H 0.888031 1.127398 0.288946 0.059 Uiso 1 1 calc R U . . .
C16_3 C 0.8424(3) 1.1209(2) 0.1874(2) 0.0525(11) Uani 1 1 d . . . . .
H16_3 H 0.780253 1.171285 0.194096 0.063 Uiso 1 1 calc R U . . .
C17_3 C 0.8678(3) 1.0743(2) 0.1224(2) 0.0441(9) Uani 1 1 d . . . . .
H17_3 H 0.822657 1.091890 0.084435 0.053 Uiso 1 1 calc R U . . .
C18_3 C 0.9591(2) 1.0016(2) 0.11168(17) 0.0312(6) Uani 1 1 d . . . . .
H18_3 H 0.976812 0.969799 0.066193 0.037 Uiso 1 1 calc R U . . .
C19_3 C 0.9032(2) 0.71506(17) 0.09000(13) 0.0183(5) Uani 1 1 d . . . . .
C20_3 C 0.7894(2) 0.67811(19) 0.10211(14) 0.0224(5) Uani 1 1 d . . . . .
H20_3 H 0.744018 0.658876 0.153257 0.027 Uiso 1 1 calc R U . . .
C21_3 C 0.7426(2) 0.6695(2) 0.03933(16) 0.0274(6) Uani 1 1 d . . . . .
H21_3 H 0.665033 0.644480 0.047524 0.033 Uiso 1 1 calc R U . . .
C22_3 C 0.8089(3) 0.6974(2) -0.03532(16) 0.0299(6) Uani 1 1 d . . . . .
H22_3 H 0.777087 0.690662 -0.078246 0.036 Uiso 1 1 calc R U . . .
C23_3 C 0.9209(3) 0.7349(2) -0.04735(15) 0.0307(6) Uani 1 1 d . . . . .
H23_3 H 0.965345 0.755060 -0.098562 0.037 Uiso 1 1 calc R U . . .
C24_3 C 0.9692(2) 0.74329(19) 0.01505(14) 0.0244(5) Uani 1 1 d . . . . .
H24_3 H 1.046867 0.768223 0.006490 0.029 Uiso 1 1 calc R U . . .
C25_3 C 0.8580(2) 0.77027(18) 0.24560(14) 0.0195(5) Uani 1 1 d . . . . .
C26_3 C 0.8622(2) 0.74425(19) 0.32310(15) 0.0247(5) Uani 1 1 d . . . . .
H26_3 H 0.916068 0.692419 0.336781 0.030 Uiso 1 1 calc R U . . .
C27_3 C 0.7874(3) 0.7944(2) 0.37954(16) 0.0306(6) Uani 1 1 d . . . . .
H27_3 H 0.789192 0.776507 0.432268 0.037 Uiso 1 1 calc R U . . .
C28_3 C 0.7097(3) 0.8710(2) 0.35947(17) 0.0344(7) Uani 1 1 d . . . . .
H28_3 H 0.659960 0.906242 0.398434 0.041 Uiso 1 1 calc R U . . .
C29_3 C 0.7043(2) 0.8963(2) 0.28321(17) 0.0286(6) Uani 1 1 d . . . . .
H29_3 H 0.650285 0.948222 0.269960 0.034 Uiso 1 1 calc R U . . .
C30_3 C 0.7778(2) 0.84572(18) 0.22592(15) 0.0230(5) Uani 1 1 d . . . . .
H30_3 H 0.773564 0.862478 0.173526 0.028 Uiso 1 1 calc R U . . .
C31_3 C 1.0029(2) 0.59113(17) 0.20425(13) 0.0184(5) Uani 1 1 d . . . . .
C32_3 C 1.1216(2) 0.55491(19) 0.19024(14) 0.0230(5) Uani 1 1 d . . . . .
H32_3 H 1.184751 0.598635 0.167954 0.028 Uiso 1 1 calc R U . . .
C33_3 C 1.1483(2) 0.4546(2) 0.20876(16) 0.0281(6) Uani 1 1 d . . . . .
H33_3 H 1.229507 0.429784 0.198680 0.034 Uiso 1 1 calc R U . . .
C34_3 C 1.0562(3) 0.3914(2) 0.24186(15) 0.0285(6) Uani 1 1 d . . . . .
H34_3 H 1.074319 0.322866 0.253893 0.034 Uiso 1 1 calc R U . . .
C35_3 C 0.9373(3) 0.4275(2) 0.25764(15) 0.0282(6) Uani 1 1 d . . . . .
H35_3 H 0.874627 0.383863 0.281595 0.034 Uiso 1 1 calc R U . . .
C36_3 C 0.9101(2) 0.52697(19) 0.23848(15) 0.0244(5) Uani 1 1 d . . . . .
H36_3 H 0.828776 0.551497 0.248549 0.029 Uiso 1 1 calc R U . . .
C1_4 C 0.4421(8) 0.7789(6) 0.5607(7) 0.0499(10) Uani 0.390(4) 1 d D U P A 1
H1A_4 H 0.525906 0.761411 0.534062 0.060 Uiso 0.390(4) 1 calc R U P A 1
H1B_4 H 0.438852 0.771042 0.616755 0.060 Uiso 0.390(4) 1 calc R U P A 1
Cl1_4 Cl 0.4156(4) 0.9065(3) 0.5321(2) 0.0505(8) Uani 0.390(4) 1 d . U P A 1
Cl2_4 Cl 0.3523(4) 0.6906(3) 0.5463(2) 0.0545(9) Uani 0.390(4) 1 d D U P A 1
C1A_4 C 0.3879(3) 0.7250(7) 0.5798(5) 0.0511(11) Uani 0.383(2) 1 d D U P B 2
H1AA_4 H 0.394772 0.656904 0.565851 0.061 Uiso 0.383(2) 1 calc R U P B 2
H1AB_4 H 0.412800 0.722321 0.629021 0.061 Uiso 0.383(2) 1 calc R U P B 2
Cl1A_4 Cl 0.4829(2) 0.7994(2) 0.50778(16) 0.0572(7) Uani 0.383(2) 1 d D U P B 2
Cl2A_4 Cl 0.2394(2) 0.76932(18) 0.59280(14) 0.0475(6) Uani 0.383(2) 1 d D U P B
2
C1B_4 C 0.2981(17) 0.7727(8) 0.5748(14) 0.0516(12) Uani 0.152(4) 1 d D U P C 3
H1BA_4 H 0.218238 0.778602 0.562644 0.062 Uiso 0.152(4) 1 calc R U P C 3
H1BB_4 H 0.285971 0.748879 0.630682 0.062 Uiso 0.152(4) 1 calc R U P C 3
Cl1B_4 Cl 0.3560(8) 0.8894(5) 0.5575(4) 0.0466(12) Uani 0.152(4) 1 d D U P C 3
Cl2B_4 Cl 0.3861(10) 0.6843(8) 0.5229(6) 0.0576(14) Uani 0.152(4) 1 d D U P C 3
C1C_4 C 0.412(3) 0.781(2) 0.6015(18) 0.0513(12) Uani 0.073(3) 1 d D U P D 4
H1CA_4 H 0.482517 0.736378 0.605773 0.062 Uiso 0.073(3) 1 calc R U P D 4
H1CB_4 H 0.377136 0.806782 0.651553 0.062 Uiso 0.073(3) 1 calc R U P D 4
Cl1C_4 Cl 0.4476(16) 0.8762(15) 0.5260(10) 0.0512(17) Uani 0.073(3) 1 d D U P D
4
Cl2C_4 Cl 0.3057(17) 0.7234(14) 0.5712(10) 0.0552(15) Uani 0.073(3) 1 d D U P D
4


_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
Cl1 B1 1.894(3) . ?
B1 C1 1.606(4) . ?
B1 C4 1.614(3) . ?
B1 Cl2 1.897(3) . ?
C1 C2 1.352(3) . ?
C1 C1_1 1.477(3) . ?
C2 C7_1 1.482(3) . ?
C2 C3 1.505(3) . ?
C3 C4 1.344(4) . ?
C3 C13_1 1.495(3) . ?
C4 C19_1 1.487(3) . ?
C1_1 C6_1 1.395(4) . ?
C1_1 C2_1 1.397(4) . ?
C2_1 C3_1 1.386(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.376(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.381(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.391(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.394(4) . ?
C7_1 C12_1 1.401(4) . ?
C8_1 C9_1 1.395(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.386(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.380(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.387(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.390(4) . ?
C13_1 C18_1 1.393(4) . ?
C14_1 C15_1 1.390(4) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.371(4) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.387(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.386(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C24_1 1.395(4) . ?
C19_1 C20_1 1.401(4) . ?
C20_1 C21_1 1.388(4) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.376(5) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.386(5) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.389(4) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
P1_2 N1_2 1.583(2) . ?
P1_2 C1_3 1.797(3) . ?
P1_2 C13_3 1.797(3) . ?
P1_2 C7_3 1.805(2) . ?
N1_2 P2_2 1.585(2) . ?
P2_2 C25_3 1.800(2) . ?
P2_2 C19_3 1.801(2) . ?
P2_2 C31_3 1.805(2) . ?
C1_3 C2_3 1.391(3) . ?
C1_3 C6_3 1.397(4) . ?
C2_3 C3_3 1.386(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.383(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.379(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.382(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.396(4) . ?
C7_3 C12_3 1.398(4) . ?
C8_3 C9_3 1.391(4) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.383(4) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.385(4) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.395(4) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.382(4) . ?
C13_3 C18_3 1.399(4) . ?
C14_3 C15_3 1.402(4) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.385(6) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.367(6) . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.383(4) . ?
C17_3 H17_3 0.9500 . ?
C18_3 H18_3 0.9500 . ?
C19_3 C24_3 1.390(3) . ?
C19_3 C20_3 1.395(3) . ?
C20_3 C21_3 1.388(4) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.386(4) . ?
C21_3 H21_3 0.9500 . ?
C22_3 C23_3 1.379(4) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.391(4) . ?
C23_3 H23_3 0.9500 . ?
C24_3 H24_3 0.9500 . ?
C25_3 C30_3 1.395(3) . ?
C25_3 C26_3 1.400(4) . ?
C26_3 C27_3 1.382(4) . ?
C26_3 H26_3 0.9500 . ?
C27_3 C28_3 1.388(4) . ?
C27_3 H27_3 0.9500 . ?
C28_3 C29_3 1.381(4) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.389(4) . ?
C29_3 H29_3 0.9500 . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.387(3) . ?
C31_3 C36_3 1.399(4) . ?
C32_3 C33_3 1.393(4) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.382(4) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.389(4) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.386(4) . ?
C35_3 H35_3 0.9500 . ?
C36_3 H36_3 0.9500 . ?
C1_4 Cl2_4 1.735(5) . ?
C1_4 Cl1_4 1.772(10) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1A_4 Cl2A_4 1.735(5) . ?
C1A_4 Cl1A_4 1.735(5) . ?
C1A_4 H1AA_4 0.9900 . ?
C1A_4 H1AB_4 0.9900 . ?
C1B_4 Cl1B_4 1.735(5) . ?
C1B_4 Cl2B_4 1.735(5) . ?
C1B_4 H1BA_4 0.9900 . ?
C1B_4 H1BB_4 0.9900 . ?
C1C_4 Cl2C_4 1.734(5) . ?
C1C_4 Cl1C_4 1.735(5) . ?
C1C_4 H1CA_4 0.9900 . ?
C1C_4 H1CB_4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C4 101.1(2) . . ?
C1 B1 Cl1 112.63(18) . . ?
C4 B1 Cl1 111.19(18) . . ?
C1 B1 Cl2 109.77(18) . . ?
C4 B1 Cl2 114.66(18) . . ?
Cl1 B1 Cl2 107.52(14) . . ?
C2 C1 C1_1 123.8(2) . . ?
C2 C1 B1 108.1(2) . . ?
C1_1 C1 B1 127.8(2) . . ?
C1 C2 C7_1 125.8(2) . . ?
C1 C2 C3 111.2(2) . . ?
C7_1 C2 C3 122.9(2) . . ?
C4 C3 C13_1 127.3(2) . . ?
C4 C3 C2 111.4(2) . . ?
C13_1 C3 C2 121.2(2) . . ?
C3 C4 C19_1 124.2(2) . . ?
C3 C4 B1 108.1(2) . . ?
C19_1 C4 B1 127.3(2) . . ?
C6_1 C1_1 C2_1 117.5(2) . . ?
C6_1 C1_1 C1 122.5(2) . . ?
C2_1 C1_1 C1 120.0(2) . . ?
C3_1 C2_1 C1_1 121.6(3) . . ?
C3_1 C2_1 H2_1 119.2 . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C4_1 C3_1 C2_1 120.0(3) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 119.7(3) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 120.5(3) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C5_1 C6_1 C1_1 120.8(3) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C1_1 C6_1 H6_1 119.6 . . ?
C8_1 C7_1 C12_1 118.3(2) . . ?
C8_1 C7_1 C2 122.6(2) . . ?
C12_1 C7_1 C2 119.0(2) . . ?
C7_1 C8_1 C9_1 120.5(3) . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C9_1 C8_1 H8_1 119.7 . . ?
C10_1 C9_1 C8_1 120.2(3) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C11_1 C10_1 C9_1 119.8(3) . . ?
C11_1 C10_1 H10_1 120.1 . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C10_1 C11_1 C12_1 120.2(3) . . ?
C10_1 C11_1 H11_1 119.9 . . ?
C12_1 C11_1 H11_1 119.9 . . ?
C11_1 C12_1 C7_1 120.9(3) . . ?
C11_1 C12_1 H12_1 119.6 . . ?
C7_1 C12_1 H12_1 119.6 . . ?
C14_1 C13_1 C18_1 118.1(2) . . ?
C14_1 C13_1 C3 120.8(2) . . ?
C18_1 C13_1 C3 121.1(2) . . ?
C15_1 C14_1 C13_1 121.0(3) . . ?
C15_1 C14_1 H14_1 119.5 . . ?
C13_1 C14_1 H14_1 119.5 . . ?
C16_1 C15_1 C14_1 120.3(3) . . ?
C16_1 C15_1 H15_1 119.9 . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C15_1 C16_1 C17_1 119.6(3) . . ?
C15_1 C16_1 H16_1 120.2 . . ?
C17_1 C16_1 H16_1 120.2 . . ?
C18_1 C17_1 C16_1 120.3(3) . . ?
C18_1 C17_1 H17_1 119.9 . . ?
C16_1 C17_1 H17_1 119.9 . . ?
C17_1 C18_1 C13_1 120.8(3) . . ?
C17_1 C18_1 H18_1 119.6 . . ?
C13_1 C18_1 H18_1 119.6 . . ?
C24_1 C19_1 C20_1 117.6(2) . . ?
C24_1 C19_1 C4 121.5(2) . . ?
C20_1 C19_1 C4 120.9(2) . . ?
C21_1 C20_1 C19_1 121.4(3) . . ?
C21_1 C20_1 H20_1 119.3 . . ?
C19_1 C20_1 H20_1 119.3 . . ?
C22_1 C21_1 C20_1 120.1(3) . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C23_1 119.6(3) . . ?
C21_1 C22_1 H22_1 120.2 . . ?
C23_1 C22_1 H22_1 120.2 . . ?
C22_1 C23_1 C24_1 120.5(3) . . ?
C22_1 C23_1 H23_1 119.7 . . ?
C24_1 C23_1 H23_1 119.7 . . ?
C23_1 C24_1 C19_1 120.8(3) . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C19_1 C24_1 H24_1 119.6 . . ?
N1_2 P1_2 C1_3 112.02(11) . . ?
N1_2 P1_2 C13_3 114.89(12) . . ?
C1_3 P1_2 C13_3 106.35(12) . . ?
N1_2 P1_2 C7_3 108.47(11) . . ?
C1_3 P1_2 C7_3 108.01(11) . . ?
C13_3 P1_2 C7_3 106.78(12) . . ?
P1_2 N1_2 P2_2 137.93(14) . . ?
N1_2 P2_2 C25_3 114.56(11) . . ?
N1_2 P2_2 C19_3 111.28(11) . . ?
C25_3 P2_2 C19_3 107.93(11) . . ?
N1_2 P2_2 C31_3 108.19(11) . . ?
C25_3 P2_2 C31_3 108.63(11) . . ?
C19_3 P2_2 C31_3 105.87(11) . . ?
C2_3 C1_3 C6_3 120.1(2) . . ?
C2_3 C1_3 P1_2 121.03(19) . . ?
C6_3 C1_3 P1_2 118.74(19) . . ?
C3_3 C2_3 C1_3 119.4(2) . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C4_3 C3_3 C2_3 120.1(3) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.7(3) . . ?
C5_3 C4_3 H4_3 119.6 . . ?
C3_3 C4_3 H4_3 119.6 . . ?
C4_3 C5_3 C6_3 119.7(3) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C1_3 119.9(3) . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C8_3 C7_3 C12_3 119.8(2) . . ?
C8_3 C7_3 P1_2 119.04(19) . . ?
C12_3 C7_3 P1_2 121.1(2) . . ?
C9_3 C8_3 C7_3 119.9(3) . . ?
C9_3 C8_3 H8_3 120.1 . . ?
C7_3 C8_3 H8_3 120.1 . . ?
C10_3 C9_3 C8_3 120.2(3) . . ?
C10_3 C9_3 H9_3 119.9 . . ?
C8_3 C9_3 H9_3 119.9 . . ?
C9_3 C10_3 C11_3 120.3(3) . . ?
C9_3 C10_3 H10_3 119.9 . . ?
C11_3 C10_3 H10_3 119.9 . . ?
C10_3 C11_3 C12_3 120.2(3) . . ?
C10_3 C11_3 H11_3 119.9 . . ?
C12_3 C11_3 H11_3 119.9 . . ?
C11_3 C12_3 C7_3 119.6(3) . . ?
C11_3 C12_3 H12_3 120.2 . . ?
C7_3 C12_3 H12_3 120.2 . . ?
C14_3 C13_3 C18_3 119.5(3) . . ?
C14_3 C13_3 P1_2 122.7(2) . . ?
C18_3 C13_3 P1_2 117.8(2) . . ?
C13_3 C14_3 C15_3 119.8(3) . . ?
C13_3 C14_3 H14_3 120.1 . . ?
C15_3 C14_3 H14_3 120.1 . . ?
C16_3 C15_3 C14_3 119.7(3) . . ?
C16_3 C15_3 H15_3 120.1 . . ?
C14_3 C15_3 H15_3 120.1 . . ?
C17_3 C16_3 C15_3 120.5(3) . . ?
C17_3 C16_3 H16_3 119.7 . . ?
C15_3 C16_3 H16_3 119.7 . . ?
C16_3 C17_3 C18_3 120.2(3) . . ?
C16_3 C17_3 H17_3 119.9 . . ?
C18_3 C17_3 H17_3 119.9 . . ?
C17_3 C18_3 C13_3 120.2(3) . . ?
C17_3 C18_3 H18_3 119.9 . . ?
C13_3 C18_3 H18_3 119.9 . . ?
C24_3 C19_3 C20_3 119.8(2) . . ?
C24_3 C19_3 P2_2 119.66(19) . . ?
C20_3 C19_3 P2_2 120.37(18) . . ?
C21_3 C20_3 C19_3 119.9(2) . . ?
C21_3 C20_3 H20_3 120.1 . . ?
C19_3 C20_3 H20_3 120.1 . . ?
C22_3 C21_3 C20_3 120.1(3) . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C20_3 C21_3 H21_3 120.0 . . ?
C23_3 C22_3 C21_3 120.1(2) . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C22_3 C23_3 C24_3 120.4(3) . . ?
C22_3 C23_3 H23_3 119.8 . . ?
C24_3 C23_3 H23_3 119.8 . . ?
C19_3 C24_3 C23_3 119.7(2) . . ?
C19_3 C24_3 H24_3 120.2 . . ?
C23_3 C24_3 H24_3 120.2 . . ?
C30_3 C25_3 C26_3 120.0(2) . . ?
C30_3 C25_3 P2_2 119.62(19) . . ?
C26_3 C25_3 P2_2 119.84(19) . . ?
C27_3 C26_3 C25_3 119.6(3) . . ?
C27_3 C26_3 H26_3 120.2 . . ?
C25_3 C26_3 H26_3 120.2 . . ?
C26_3 C27_3 C28_3 120.2(3) . . ?
C26_3 C27_3 H27_3 119.9 . . ?
C28_3 C27_3 H27_3 119.9 . . ?
C29_3 C28_3 C27_3 120.4(2) . . ?
C29_3 C28_3 H28_3 119.8 . . ?
C27_3 C28_3 H28_3 119.8 . . ?
C28_3 C29_3 C30_3 120.0(3) . . ?
C28_3 C29_3 H29_3 120.0 . . ?
C30_3 C29_3 H29_3 120.0 . . ?
C29_3 C30_3 C25_3 119.7(2) . . ?
C29_3 C30_3 H30_3 120.1 . . ?
C25_3 C30_3 H30_3 120.1 . . ?
C32_3 C31_3 C36_3 119.8(2) . . ?
C32_3 C31_3 P2_2 119.37(19) . . ?
C36_3 C31_3 P2_2 120.60(19) . . ?
C31_3 C32_3 C33_3 120.2(2) . . ?
C31_3 C32_3 H32_3 119.9 . . ?
C33_3 C32_3 H32_3 119.9 . . ?
C34_3 C33_3 C32_3 119.8(2) . . ?
C34_3 C33_3 H33_3 120.1 . . ?
C32_3 C33_3 H33_3 120.1 . . ?
C33_3 C34_3 C35_3 120.4(2) . . ?
C33_3 C34_3 H34_3 119.8 . . ?
C35_3 C34_3 H34_3 119.8 . . ?
C36_3 C35_3 C34_3 120.1(3) . . ?
C36_3 C35_3 H35_3 120.0 . . ?
C34_3 C35_3 H35_3 120.0 . . ?
C35_3 C36_3 C31_3 119.7(2) . . ?
C35_3 C36_3 H36_3 120.1 . . ?
C31_3 C36_3 H36_3 120.1 . . ?
Cl2_4 C1_4 Cl1_4 121.3(5) . . ?
Cl2_4 C1_4 H1A_4 107.0 . . ?
Cl1_4 C1_4 H1A_4 107.0 . . ?
Cl2_4 C1_4 H1B_4 107.0 . . ?
Cl1_4 C1_4 H1B_4 107.0 . . ?
H1A_4 C1_4 H1B_4 106.7 . . ?
Cl2A_4 C1A_4 Cl1A_4 111.4(5) . . ?
Cl2A_4 C1A_4 H1AA_4 109.3 . . ?
Cl1A_4 C1A_4 H1AA_4 109.3 . . ?
Cl2A_4 C1A_4 H1AB_4 109.3 . . ?
Cl1A_4 C1A_4 H1AB_4 109.3 . . ?
H1AA_4 C1A_4 H1AB_4 108.0 . . ?
Cl1B_4 C1B_4 Cl2B_4 115.4(10) . . ?
Cl1B_4 C1B_4 H1BA_4 108.4 . . ?
Cl2B_4 C1B_4 H1BA_4 108.4 . . ?
Cl1B_4 C1B_4 H1BB_4 108.4 . . ?
Cl2B_4 C1B_4 H1BB_4 108.4 . . ?
H1BA_4 C1B_4 H1BB_4 107.5 . . ?
Cl2C_4 C1C_4 Cl1C_4 100.3(13) . . ?
Cl2C_4 C1C_4 H1CA_4 111.7 . . ?
Cl1C_4 C1C_4 H1CA_4 111.7 . . ?
Cl2C_4 C1C_4 H1CB_4 111.7 . . ?
Cl1C_4 C1C_4 H1CB_4 111.7 . . ?
H1CA_4 C1C_4 H1CB_4 109.5 . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.076

