# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1029521'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H13 B Cl2 N2'

_chemical_formula_sum            'C11 H13 B Cl2 N2'
_chemical_formula_weight         254.94

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   7.8390(6)
_cell_length_b                   16.0342(12)
_cell_length_c                   9.5567(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.056(3)
_cell_angle_gamma                90.00
_cell_volume                     1194.50(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8190
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.72

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_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). 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            17855
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         26.75
_reflns_number_total             2521
_reflns_number_gt                2257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.8473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2521
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9718(2) 0.82803(13) 0.74629(19) 0.0151(4) Uani 1 1 d . . .
Cl2 Cl 1.06190(5) 0.89776(3) 0.60932(4) 0.01875(14) Uani 1 1 d . . .
Cl3 Cl 1.04086(6) 0.87276(3) 0.92502(4) 0.02195(14) Uani 1 1 d . . .
C4 C 1.0463(2) 0.73622(11) 0.72510(18) 0.0149(3) Uani 1 1 d . . .
C5 C 1.1395(2) 0.69080(12) 0.83264(18) 0.0176(4) Uani 1 1 d . . .
H5 H 1.1552 0.7135 0.9249 0.021 Uiso 1 1 calc R . .
C6 C 1.2097(2) 0.61310(12) 0.8073(2) 0.0198(4) Uani 1 1 d . . .
H6 H 1.2731 0.5839 0.8821 0.024 Uiso 1 1 calc R . .
C7 C 1.1880(2) 0.57822(12) 0.6745(2) 0.0220(4) Uani 1 1 d . . .
H7 H 1.2375 0.5256 0.6572 0.026 Uiso 1 1 calc R . .
C8 C 1.0927(3) 0.62112(13) 0.5661(2) 0.0230(4) Uani 1 1 d . . .
H8 H 1.0743 0.5972 0.4748 0.028 Uiso 1 1 calc R . .
C9 C 1.0246(2) 0.69883(12) 0.59149(18) 0.0191(4) Uani 1 1 d . . .
H9 H 0.9614 0.7277 0.5162 0.023 Uiso 1 1 calc R . .
C10 C 0.7648(2) 0.83685(11) 0.72202(17) 0.0144(3) Uani 1 1 d . . .
N11 N 0.67346(19) 0.90747(9) 0.69302(16) 0.0159(3) Uani 1 1 d . . .
C12 C 0.5004(2) 0.89018(12) 0.67488(19) 0.0181(4) Uani 1 1 d . . .
H12 H 0.4103 0.9292 0.6528 0.022 Uiso 1 1 calc R . .
C13 C 0.4831(2) 0.80761(12) 0.69438(18) 0.0177(4) Uani 1 1 d . . .
H13 H 0.3786 0.7771 0.6884 0.021 Uiso 1 1 calc R . .
N14 N 0.64588(18) 0.77586(9) 0.72476(15) 0.0145(3) Uani 1 1 d . . .
C15 C 0.7395(2) 0.99307(11) 0.6948(2) 0.0228(4) Uani 1 1 d . . .
H15A H 0.8366 0.9982 0.7678 0.034 Uiso 1 1 calc R . .
H15B H 0.6486 1.0319 0.7149 0.034 Uiso 1 1 calc R . .
H15C H 0.7775 1.0064 0.6029 0.034 Uiso 1 1 calc R . .
C16 C 0.6768(2) 0.68885(11) 0.76677(19) 0.0185(4) Uani 1 1 d . . .
H16A H 0.7302 0.6593 0.6928 0.028 Uiso 1 1 calc R . .
H16B H 0.5676 0.6621 0.7809 0.028 Uiso 1 1 calc R . .
H16C H 0.7534 0.6869 0.8547 0.028 Uiso 1 1 calc R . .


_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
B1 C4 1.604(3) . ?
B1 C10 1.621(3) . ?
B1 Cl3 1.8788(19) . ?
B1 Cl2 1.912(2) . ?
C4 C5 1.401(2) . ?
C4 C9 1.405(2) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N11 1.353(2) . ?
C10 N14 1.353(2) . ?
N11 C12 1.378(2) . ?
N11 C15 1.467(2) . ?
C12 C13 1.346(3) . ?
C12 H12 0.9500 . ?
C13 N14 1.376(2) . ?
C13 H13 0.9500 . ?
N14 C16 1.465(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 B1 C10 115.72(15) . . ?
C4 B1 Cl3 113.04(12) . . ?
C10 B1 Cl3 106.54(12) . . ?
C4 B1 Cl2 106.54(12) . . ?
C10 B1 Cl2 106.70(12) . . ?
Cl3 B1 Cl2 107.90(10) . . ?
C5 C4 C9 116.66(16) . . ?
C5 C4 B1 123.57(16) . . ?
C9 C4 B1 119.72(15) . . ?
C6 C5 C4 121.50(17) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 120.59(17) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.20(18) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.96(18) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 122.06(17) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
N11 C10 N14 104.93(15) . . ?
N11 C10 B1 127.07(15) . . ?
N14 C10 B1 127.99(16) . . ?
C10 N11 C12 110.52(15) . . ?
C10 N11 C15 127.04(15) . . ?
C12 N11 C15 122.11(15) . . ?
C13 C12 N11 107.04(16) . . ?
C13 C12 H12 126.5 . . ?
N11 C12 H12 126.5 . . ?
C12 C13 N14 106.74(16) . . ?
C12 C13 H13 126.6 . . ?
N14 C13 H13 126.6 . . ?
C10 N14 C13 110.74(15) . . ?
C10 N14 C16 126.80(15) . . ?
C13 N14 C16 122.21(15) . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14 C16 H16A 109.5 . . ?
N14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 B1 C4 C5 -117.56(18) . . . . ?
Cl3 B1 C4 C5 5.7(2) . . . . ?
Cl2 B1 C4 C5 124.04(16) . . . . ?
C10 B1 C4 C9 65.0(2) . . . . ?
Cl3 B1 C4 C9 -171.77(13) . . . . ?
Cl2 B1 C4 C9 -53.43(18) . . . . ?
C9 C4 C5 C6 1.1(3) . . . . ?
B1 C4 C5 C6 -176.41(16) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C7 C8 C9 C4 -1.0(3) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
B1 C4 C9 C8 177.22(17) . . . . ?
C4 B1 C10 N11 -159.29(16) . . . . ?
Cl3 B1 C10 N11 74.11(19) . . . . ?
Cl2 B1 C10 N11 -41.0(2) . . . . ?
C4 B1 C10 N14 20.0(2) . . . . ?
Cl3 B1 C10 N14 -106.61(17) . . . . ?
Cl2 B1 C10 N14 138.31(15) . . . . ?
N14 C10 N11 C12 -1.35(19) . . . . ?
B1 C10 N11 C12 178.07(16) . . . . ?
N14 C10 N11 C15 172.13(16) . . . . ?
B1 C10 N11 C15 -8.5(3) . . . . ?
C10 N11 C12 C13 0.7(2) . . . . ?
C15 N11 C12 C13 -173.16(16) . . . . ?
N11 C12 C13 N14 0.3(2) . . . . ?
N11 C10 N14 C13 1.52(18) . . . . ?
B1 C10 N14 C13 -177.89(16) . . . . ?
N11 C10 N14 C16 -172.85(15) . . . . ?
B1 C10 N14 C16 7.7(3) . . . . ?
C12 C13 N14 C10 -1.1(2) . . . . ?
C12 C13 N14 C16 173.53(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.072
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1029522'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H17 B Cl2 N2'

_chemical_formula_sum            'C13 H17 B Cl2 N2'
_chemical_formula_weight         283.00

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   15.0371(15)
_cell_length_b                   7.5273(8)
_cell_length_c                   13.1615(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.431(4)
_cell_angle_gamma                90.00
_cell_volume                     1413.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5125
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10660
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2891
_reflns_number_gt                2787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.5997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_number_reflns         2891
_refine_ls_number_parameters     167
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.05221(15) 0.0169(3) 0.61118(18) 0.0177(4) Uani 1 1 d . . .
Cl2 Cl 0.02428(4) -0.19390(6) 0.52652(4) 0.02752(13) Uani 1 1 d . . .
Cl3 Cl -0.05656(3) 0.08603(7) 0.64537(4) 0.02686(13) Uani 1 1 d . . .
C4 C 0.13656(14) -0.0277(2) 0.71816(15) 0.0171(4) Uani 1 1 d . . .
C5 C 0.21166(15) -0.1360(3) 0.71463(17) 0.0215(4) Uani 1 1 d . . .
H5 H 0.2097 -0.1898 0.6487 0.026 Uiso 1 1 calc R . .
C6 C 0.28868(16) -0.1667(3) 0.80475(18) 0.0238(4) Uani 1 1 d . . .
H6 H 0.3387 -0.2393 0.7995 0.029 Uiso 1 1 calc R . .
C7 C 0.29266(16) -0.0917(3) 0.90250(18) 0.0234(4) Uani 1 1 d . . .
H7 H 0.3454 -0.1112 0.9642 0.028 Uiso 1 1 calc R . .
C8 C 0.21868(15) 0.0116(2) 0.90847(16) 0.0199(4) Uani 1 1 d . . .
H8 H 0.2203 0.0620 0.9752 0.024 Uiso 1 1 calc R . .
C9 C 0.14204(14) 0.0430(2) 0.81873(16) 0.0181(4) Uani 1 1 d . . .
H9 H 0.0920 0.1140 0.8254 0.022 Uiso 1 1 calc R . .
C10 C 0.07005(13) 0.1731(2) 0.53388(16) 0.0159(4) Uani 1 1 d . . .
N11 N 0.01058(11) 0.2164(2) 0.43660(13) 0.0163(3) Uani 1 1 d . . .
C12 C 0.04809(14) 0.3488(2) 0.38882(16) 0.0177(4) Uani 1 1 d . . .
C13 C 0.13232(14) 0.3897(2) 0.45939(16) 0.0163(4) Uani 1 1 d . . .
N14 N 0.14453(11) 0.2817(2) 0.54842(13) 0.0155(3) Uani 1 1 d . . .
C15 C -0.08318(13) 0.1436(3) 0.38511(17) 0.0221(4) Uani 1 1 d . . .
H15A H -0.0948 0.0460 0.4286 0.033 Uiso 1 1 calc R . .
H15B H -0.0874 0.0991 0.3138 0.033 Uiso 1 1 calc R . .
H15C H -0.1301 0.2370 0.3785 0.033 Uiso 1 1 calc R . .
C16 C -0.00067(16) 0.4185(3) 0.28017(17) 0.0243(4) Uani 1 1 d . . .
H16A H -0.0095 0.3223 0.2277 0.036 Uiso 1 1 calc R . .
H16B H 0.0371 0.5130 0.2630 0.036 Uiso 1 1 calc R . .
H16C H -0.0619 0.4663 0.2779 0.036 Uiso 1 1 calc R . .
C17 C 0.20468(15) 0.5175(3) 0.45094(17) 0.0223(4) Uani 1 1 d . . .
H17A H 0.1834 0.5762 0.3809 0.033 Uiso 1 1 calc R . .
H17B H 0.2633 0.4540 0.4587 0.033 Uiso 1 1 calc R . .
H17C H 0.2152 0.6069 0.5077 0.033 Uiso 1 1 calc R . .
C18 C 0.22824(15) 0.2957(3) 0.64232(17) 0.0230(4) Uani 1 1 d . . .
H18A H 0.2181 0.2309 0.7023 0.035 Uiso 1 1 calc R . .
H18B H 0.2407 0.4210 0.6619 0.035 Uiso 1 1 calc R . .
H18C H 0.2820 0.2445 0.6257 0.035 Uiso 1 1 calc R . .


_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
B1 C4 1.605(3) . ?
B1 C10 1.631(3) . ?
B1 Cl3 1.901(2) . ?
B1 Cl2 1.908(2) . ?
C4 C9 1.404(3) . ?
C4 C5 1.405(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N11 1.350(3) . ?
C10 N14 1.351(2) . ?
N11 C12 1.390(2) . ?
N11 C15 1.464(2) . ?
C12 C13 1.348(3) . ?
C12 C16 1.482(3) . ?
C13 N14 1.390(2) . ?
C13 C17 1.483(3) . ?
N14 C18 1.463(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 B1 C10 117.24(15) . . ?
C4 B1 Cl3 110.49(13) . . ?
C10 B1 Cl3 105.89(14) . . ?
C4 B1 Cl2 107.78(14) . . ?
C10 B1 Cl2 106.53(13) . . ?
Cl3 B1 Cl2 108.59(10) . . ?
C9 C4 C5 116.27(18) . . ?
C9 C4 B1 122.84(17) . . ?
C5 C4 B1 120.85(17) . . ?
C6 C5 C4 121.98(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 121.07(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 121.61(18) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
N11 C10 N14 105.02(16) . . ?
N11 C10 B1 125.13(16) . . ?
N14 C10 B1 129.83(17) . . ?
C10 N11 C12 111.14(15) . . ?
C10 N11 C15 126.94(16) . . ?
C12 N11 C15 121.89(17) . . ?
C13 C12 N11 106.22(17) . . ?
C13 C12 C16 130.88(19) . . ?
N11 C12 C16 122.89(18) . . ?
C12 C13 N14 106.99(17) . . ?
C12 C13 C17 130.42(18) . . ?
N14 C13 C17 122.56(18) . . ?
C10 N14 C13 110.62(16) . . ?
C10 N14 C18 128.07(16) . . ?
C13 N14 C18 121.30(16) . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N14 C18 H18A 109.5 . . ?
N14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 B1 C4 C9 97.2(2) . . . . ?
Cl3 B1 C4 C9 -24.2(2) . . . . ?
Cl2 B1 C4 C9 -142.68(15) . . . . ?
C10 B1 C4 C5 -80.2(2) . . . . ?
Cl3 B1 C4 C5 158.37(15) . . . . ?
Cl2 B1 C4 C5 39.9(2) . . . . ?
C9 C4 C5 C6 -2.1(3) . . . . ?
B1 C4 C5 C6 175.49(17) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C7 C8 C9 C4 -0.4(3) . . . . ?
C5 C4 C9 C8 1.9(3) . . . . ?
B1 C4 C9 C8 -175.71(17) . . . . ?
C4 B1 C10 N11 173.52(17) . . . . ?
Cl3 B1 C10 N11 -62.7(2) . . . . ?
Cl2 B1 C10 N11 52.8(2) . . . . ?
C4 B1 C10 N14 -4.4(3) . . . . ?
Cl3 B1 C10 N14 119.39(19) . . . . ?
Cl2 B1 C10 N14 -125.13(18) . . . . ?
N14 C10 N11 C12 1.3(2) . . . . ?
B1 C10 N11 C12 -176.99(16) . . . . ?
N14 C10 N11 C15 -176.60(17) . . . . ?
B1 C10 N11 C15 5.1(3) . . . . ?
C10 N11 C12 C13 -0.9(2) . . . . ?
C15 N11 C12 C13 177.17(16) . . . . ?
C10 N11 C12 C16 178.04(17) . . . . ?
C15 N11 C12 C16 -3.9(3) . . . . ?
N11 C12 C13 N14 0.1(2) . . . . ?
C16 C12 C13 N14 -178.75(19) . . . . ?
N11 C12 C13 C17 178.16(19) . . . . ?
C16 C12 C13 C17 -0.7(4) . . . . ?
N11 C10 N14 C13 -1.3(2) . . . . ?
B1 C10 N14 C13 176.94(17) . . . . ?
N11 C10 N14 C18 177.55(17) . . . . ?
B1 C10 N14 C18 -4.2(3) . . . . ?
C12 C13 N14 C10 0.8(2) . . . . ?
C17 C13 N14 C10 -177.50(16) . . . . ?
C12 C13 N14 C18 -178.15(17) . . . . ?
C17 C13 N14 C18 3.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.048
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1029523'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 B N2'

_chemical_formula_sum            'C25 H25 B N2'
_chemical_formula_weight         364.28

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.6800(12)
_cell_length_b                   14.1175(15)
_cell_length_c                   13.6179(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.975(4)
_cell_angle_gamma                90.00
_cell_volume                     2048.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3604
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12993
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.75
_reflns_number_total             4364
_reflns_number_gt                3377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.5397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4364
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.89094(12) 0.14095(9) 0.71743(10) 0.0159(3) Uani 1 1 d . . .
B1 B 1.02332(13) 0.09921(10) 0.76206(11) 0.0152(3) Uani 1 1 d . . .
H1 H 0.8699(12) 0.2044(10) 0.7414(10) 0.012(3) Uiso 1 1 d . . .
C2 C 1.00145(12) 0.14078(9) 0.65169(10) 0.0160(3) Uani 1 1 d . . .
H2 H 0.9929(13) 0.0915(10) 0.5981(11) 0.018(4) Uiso 1 1 d . . .
C11 C 1.03603(12) -0.01305(9) 0.77159(9) 0.0162(3) Uani 1 1 d . . .
N12 N 1.11237(10) -0.07179(8) 0.72536(8) 0.0196(3) Uani 1 1 d . . .
C13 C 1.09851(14) -0.16362(10) 0.75736(11) 0.0272(3) Uani 1 1 d . . .
H13 H 1.1421 -0.2178 0.7362 0.033 Uiso 1 1 calc R . .
C14 C 1.01206(14) -0.16192(10) 0.82388(11) 0.0263(3) Uani 1 1 d . . .
H14 H 0.9822 -0.2147 0.8587 0.032 Uiso 1 1 calc R . .
N15 N 0.97451(10) -0.06899(8) 0.83231(8) 0.0192(3) Uani 1 1 d . . .
C16 C 1.20051(14) -0.04328(11) 0.65385(11) 0.0273(3) Uani 1 1 d . . .
H16A H 1.2108 0.0257 0.6557 0.041 Uiso 1 1 calc R . .
H16B H 1.1682 -0.0627 0.5878 0.041 Uiso 1 1 calc R . .
H16C H 1.2819 -0.0737 0.6700 0.041 Uiso 1 1 calc R . .
C17 C 0.87924(13) -0.03627(10) 0.89628(11) 0.0250(3) Uani 1 1 d . . .
H17A H 0.8863 -0.0721 0.9580 0.037 Uiso 1 1 calc R . .
H17B H 0.7957 -0.0459 0.8634 0.037 Uiso 1 1 calc R . .
H17C H 0.8918 0.0313 0.9104 0.037 Uiso 1 1 calc R . .
C21 C 1.10583(12) 0.15537(9) 0.84531(9) 0.0153(3) Uani 1 1 d . . .
C22 C 1.06047(12) 0.23018(9) 0.89991(10) 0.0176(3) Uani 1 1 d . . .
H22 H 0.9758 0.2498 0.8871 0.021 Uiso 1 1 calc R . .
C23 C 1.13526(13) 0.27676(9) 0.97231(10) 0.0196(3) Uani 1 1 d . . .
H23 H 1.1016 0.3276 1.0078 0.023 Uiso 1 1 calc R . .
C24 C 1.25910(13) 0.24914(9) 0.99278(10) 0.0208(3) Uani 1 1 d . . .
H24 H 1.3102 0.2805 1.0425 0.025 Uiso 1 1 calc R . .
C25 C 1.30745(13) 0.17535(10) 0.94000(10) 0.0205(3) Uani 1 1 d . . .
H25 H 1.3921 0.1560 0.9532 0.025 Uiso 1 1 calc R . .
C26 C 1.23175(12) 0.12980(9) 0.86778(10) 0.0181(3) Uani 1 1 d . . .
H26 H 1.2663 0.0794 0.8322 0.022 Uiso 1 1 calc R . .
C31 C 0.77638(12) 0.08492(9) 0.68998(9) 0.0167(3) Uani 1 1 d . . .
C32 C 0.66093(12) 0.11513(9) 0.72100(10) 0.0194(3) Uani 1 1 d . . .
H32 H 0.6580 0.1702 0.7608 0.023 Uiso 1 1 calc R . .
C33 C 0.55045(13) 0.06682(10) 0.69520(11) 0.0239(3) Uani 1 1 d . . .
H33 H 0.4733 0.0893 0.7171 0.029 Uiso 1 1 calc R . .
C34 C 0.55201(13) -0.01390(11) 0.63770(11) 0.0273(3) Uani 1 1 d . . .
H34 H 0.4764 -0.0469 0.6195 0.033 Uiso 1 1 calc R . .
C35 C 0.66562(14) -0.04589(10) 0.60713(11) 0.0266(3) Uani 1 1 d . . .
H35 H 0.6679 -0.1015 0.5680 0.032 Uiso 1 1 calc R . .
C36 C 0.77603(13) 0.00241(10) 0.63303(10) 0.0210(3) Uani 1 1 d . . .
H36 H 0.8530 -0.0210 0.6117 0.025 Uiso 1 1 calc R . .
C41 C 1.05678(12) 0.22987(9) 0.61656(9) 0.0170(3) Uani 1 1 d . . .
C42 C 1.03416(12) 0.31934(9) 0.65578(10) 0.0200(3) Uani 1 1 d . . .
H42 H 0.9830 0.3247 0.7098 0.024 Uiso 1 1 calc R . .
C43 C 1.08515(14) 0.40032(10) 0.61716(11) 0.0246(3) Uani 1 1 d . . .
H43 H 1.0671 0.4603 0.6444 0.030 Uiso 1 1 calc R . .
C44 C 1.16174(14) 0.39513(10) 0.53971(11) 0.0275(3) Uani 1 1 d . . .
H44 H 1.1964 0.4510 0.5136 0.033 Uiso 1 1 calc R . .
C45 C 1.18721(14) 0.30713(11) 0.50064(11) 0.0277(3) Uani 1 1 d . . .
H45 H 1.2406 0.3023 0.4479 0.033 Uiso 1 1 calc R . .
C46 C 1.13489(13) 0.22612(10) 0.53842(11) 0.0231(3) Uani 1 1 d . . .
H46 H 1.1526 0.1664 0.5104 0.028 Uiso 1 1 calc R . .


_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
C1 C31 1.4830(18) . ?
C1 C2 1.5300(18) . ?
C1 B1 1.6113(19) . ?
C1 H1 0.985(14) . ?
B1 C11 1.5952(19) . ?
B1 C21 1.5975(19) . ?
B1 C2 1.6154(19) . ?
C2 C41 1.4829(18) . ?
C2 H2 1.008(14) . ?
C11 N15 1.3470(17) . ?
C11 N12 1.3489(17) . ?
N12 C13 1.3789(18) . ?
N12 C16 1.4572(17) . ?
C13 C14 1.338(2) . ?
C13 H13 0.9500 . ?
C14 N15 1.3789(17) . ?
C14 H14 0.9500 . ?
N15 C17 1.4596(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.3974(18) . ?
C21 C26 1.4054(18) . ?
C22 C23 1.3905(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3885(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3855(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3873(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.3975(18) . ?
C31 C36 1.3993(18) . ?
C32 C33 1.3868(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3864(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3979(19) . ?
C41 C42 1.3990(19) . ?
C42 C43 1.3855(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(2) . ?
C45 H45 0.9500 . ?
C46 H46 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
C31 C1 C2 120.54(11) . . ?
C31 C1 B1 125.95(11) . . ?
C2 C1 B1 61.83(8) . . ?
C31 C1 H1 111.4(8) . . ?
C2 C1 H1 113.5(8) . . ?
B1 C1 H1 115.0(8) . . ?
C11 B1 C21 113.31(11) . . ?
C11 B1 C1 117.49(11) . . ?
C21 B1 C1 120.84(11) . . ?
C11 B1 C2 116.27(11) . . ?
C21 B1 C2 121.14(11) . . ?
C1 B1 C2 56.61(8) . . ?
C41 C2 C1 121.89(11) . . ?
C41 C2 B1 124.97(11) . . ?
C1 C2 B1 61.56(8) . . ?
C41 C2 H2 111.7(8) . . ?
C1 C2 H2 113.0(8) . . ?
B1 C2 H2 115.1(8) . . ?
N15 C11 N12 105.21(11) . . ?
N15 C11 B1 126.16(11) . . ?
N12 C11 B1 128.58(12) . . ?
C11 N12 C13 110.42(12) . . ?
C11 N12 C16 125.55(11) . . ?
C13 N12 C16 124.01(12) . . ?
C14 C13 N12 106.94(12) . . ?
C14 C13 H13 126.5 . . ?
N12 C13 H13 126.5 . . ?
C13 C14 N15 106.97(12) . . ?
C13 C14 H14 126.5 . . ?
N15 C14 H14 126.5 . . ?
C11 N15 C14 110.46(11) . . ?
C11 N15 C17 124.80(11) . . ?
C14 N15 C17 124.73(12) . . ?
N12 C16 H16A 109.5 . . ?
N12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N15 C17 H17A 109.5 . . ?
N15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 116.11(12) . . ?
C22 C21 B1 123.93(11) . . ?
C26 C21 B1 119.96(11) . . ?
C23 C22 C21 122.10(12) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 120.12(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.42(12) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.77(13) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 122.48(12) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C32 C31 C36 116.95(12) . . ?
C32 C31 C1 119.39(12) . . ?
C36 C31 C1 123.66(12) . . ?
C33 C32 C31 121.76(13) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 120.34(13) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 118.93(13) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.70(13) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 121.32(13) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C46 C41 C42 116.92(12) . . ?
C46 C41 C2 119.06(12) . . ?
C42 C41 C2 124.01(12) . . ?
C43 C42 C41 121.15(13) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 121.03(13) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 118.90(13) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 120.12(13) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.88(13) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 C1 B1 C11 4.12(19) . . . . ?
C2 C1 B1 C11 -104.76(13) . . . . ?
C31 C1 B1 C21 -141.99(13) . . . . ?
C2 C1 B1 C21 109.13(13) . . . . ?
C31 C1 B1 C2 108.88(14) . . . . ?
C31 C1 C2 C41 127.27(13) . . . . ?
B1 C1 C2 C41 -115.52(13) . . . . ?
C31 C1 C2 B1 -117.21(13) . . . . ?
C11 B1 C2 C41 -142.33(13) . . . . ?
C21 B1 C2 C41 2.15(19) . . . . ?
C1 B1 C2 C41 110.75(14) . . . . ?
C11 B1 C2 C1 106.92(12) . . . . ?
C21 B1 C2 C1 -108.61(13) . . . . ?
C21 B1 C11 N15 81.49(16) . . . . ?
C1 B1 C11 N15 -67.08(17) . . . . ?
C2 B1 C11 N15 -131.30(13) . . . . ?
C21 B1 C11 N12 -95.44(16) . . . . ?
C1 B1 C11 N12 115.99(15) . . . . ?
C2 B1 C11 N12 51.77(18) . . . . ?
N15 C11 N12 C13 -0.13(15) . . . . ?
B1 C11 N12 C13 177.30(13) . . . . ?
N15 C11 N12 C16 -178.33(12) . . . . ?
B1 C11 N12 C16 -0.9(2) . . . . ?
C11 N12 C13 C14 0.31(16) . . . . ?
C16 N12 C13 C14 178.55(13) . . . . ?
N12 C13 C14 N15 -0.36(16) . . . . ?
N12 C11 N15 C14 -0.10(15) . . . . ?
B1 C11 N15 C14 -177.62(12) . . . . ?
N12 C11 N15 C17 -178.70(12) . . . . ?
B1 C11 N15 C17 3.8(2) . . . . ?
C13 C14 N15 C11 0.30(16) . . . . ?
C13 C14 N15 C17 178.90(13) . . . . ?
C11 B1 C21 C22 -132.77(13) . . . . ?
C1 B1 C21 C22 14.64(19) . . . . ?
C2 B1 C21 C22 81.80(17) . . . . ?
C11 B1 C21 C26 46.74(16) . . . . ?
C1 B1 C21 C26 -165.85(12) . . . . ?
C2 B1 C21 C26 -98.70(15) . . . . ?
C26 C21 C22 C23 -0.01(19) . . . . ?
B1 C21 C22 C23 179.51(12) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C21 -0.1(2) . . . . ?
C22 C21 C26 C25 0.23(19) . . . . ?
B1 C21 C26 C25 -179.31(12) . . . . ?
C2 C1 C31 C32 -151.67(12) . . . . ?
B1 C1 C31 C32 132.77(14) . . . . ?
C2 C1 C31 C36 27.71(19) . . . . ?
B1 C1 C31 C36 -47.9(2) . . . . ?
C36 C31 C32 C33 -1.17(19) . . . . ?
C1 C31 C32 C33 178.25(13) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C34 C35 C36 C31 -0.4(2) . . . . ?
C32 C31 C36 C35 1.2(2) . . . . ?
C1 C31 C36 C35 -178.17(13) . . . . ?
C1 C2 C41 C46 -164.20(12) . . . . ?
B1 C2 C41 C46 120.23(14) . . . . ?
C1 C2 C41 C42 14.65(19) . . . . ?
B1 C2 C41 C42 -60.92(18) . . . . ?
C46 C41 C42 C43 1.29(19) . . . . ?
C2 C41 C42 C43 -177.59(13) . . . . ?
C41 C42 C43 C44 -1.1(2) . . . . ?
C42 C43 C44 C45 0.0(2) . . . . ?
C43 C44 C45 C46 0.8(2) . . . . ?
C44 C45 C46 C41 -0.6(2) . . . . ?
C42 C41 C46 C45 -0.4(2) . . . . ?
C2 C41 C46 C45 178.49(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.039
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1029524'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 B N2'

_chemical_formula_sum            'C27 H29 B N2'
_chemical_formula_weight         392.33

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.205(4)
_cell_length_b                   13.058(4)
_cell_length_c                   16.087(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.498(14)
_cell_angle_gamma                90.00
_cell_volume                     2257.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2762
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.12

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20505
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.36
_reflns_number_total             4609
_reflns_number_gt                2633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0466P)²+0.2367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4609
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11919(19) 0.71739(15) -0.13038(14) 0.0196(5) Uani 1 1 d . . .
H1 H 0.0544(17) 0.6652(14) -0.1504(12) 0.013(5) Uiso 1 1 d . . .
C2 C 0.07253(18) 0.82785(15) -0.13680(14) 0.0181(5) Uani 1 1 d . . .
H2 H 0.1351(16) 0.8803(14) -0.1469(12) 0.012(5) Uiso 1 1 d . . .
B3 B 0.1107(2) 0.77389(18) -0.04236(16) 0.0188(6) Uani 1 1 d . . .
C11 C 0.23972(19) 0.68750(15) -0.14499(13) 0.0189(5) Uani 1 1 d . . .
C12 C 0.34228(18) 0.75341(16) -0.13305(14) 0.0209(5) Uani 1 1 d . . .
H12 H 0.3320 0.8243 -0.1236 0.025 Uiso 1 1 calc R . .
C13 C 0.4583(2) 0.71769(17) -0.13472(15) 0.0267(5) Uani 1 1 d . . .
H13 H 0.5264 0.7640 -0.1247 0.032 Uiso 1 1 calc R . .
C14 C 0.4761(2) 0.61544(17) -0.15087(15) 0.0292(6) Uani 1 1 d . . .
H14 H 0.5559 0.5907 -0.1506 0.035 Uiso 1 1 calc R . .
C15 C 0.3745(2) 0.55010(17) -0.16745(15) 0.0280(6) Uani 1 1 d . . .
H15 H 0.3843 0.4802 -0.1805 0.034 Uiso 1 1 calc R . .
C16 C 0.2589(2) 0.58556(16) -0.16517(14) 0.0239(5) Uani 1 1 d . . .
H16 H 0.1906 0.5394 -0.1777 0.029 Uiso 1 1 calc R . .
C21 C -0.05793(19) 0.85599(16) -0.18294(13) 0.0192(5) Uani 1 1 d . . .
C22 C -0.15682(19) 0.78587(17) -0.20432(15) 0.0277(6) Uani 1 1 d . . .
H22 H -0.1408 0.7156 -0.1903 0.033 Uiso 1 1 calc R . .
C23 C -0.2778(2) 0.81714(18) -0.24563(15) 0.0310(6) Uani 1 1 d . . .
H23 H -0.3432 0.7681 -0.2591 0.037 Uiso 1 1 calc R . .
C24 C -0.3041(2) 0.91874(19) -0.26724(14) 0.0302(6) Uani 1 1 d . . .
H24 H -0.3867 0.9397 -0.2961 0.036 Uiso 1 1 calc R . .
C25 C -0.20833(19) 0.98948(18) -0.24621(14) 0.0280(6) Uani 1 1 d . . .
H25 H -0.2254 1.0597 -0.2599 0.034 Uiso 1 1 calc R . .
C26 C -0.08753(19) 0.95845(16) -0.20520(14) 0.0216(5) Uani 1 1 d . . .
H26 H -0.0230 1.0082 -0.1918 0.026 Uiso 1 1 calc R . .
C31 C 0.01192(18) 0.73740(15) 0.00725(14) 0.0186(5) Uani 1 1 d . . .
C32 C -0.0505(2) 0.64333(17) -0.00813(16) 0.0287(6) Uani 1 1 d . . .
H32 H -0.0384 0.6001 -0.0526 0.034 Uiso 1 1 calc R . .
C33 C -0.1297(2) 0.61091(18) 0.03960(16) 0.0333(6) Uani 1 1 d . . .
H33 H -0.1705 0.5466 0.0273 0.040 Uiso 1 1 calc R . .
C34 C -0.1492(2) 0.67212(17) 0.10491(16) 0.0286(6) Uani 1 1 d . . .
H34 H -0.2024 0.6500 0.1380 0.034 Uiso 1 1 calc R . .
C35 C -0.08978(19) 0.76626(16) 0.12125(15) 0.0246(5) Uani 1 1 d . . .
H35 H -0.1031 0.8097 0.1651 0.030 Uiso 1 1 calc R . .
C36 C -0.01052(19) 0.79676(16) 0.07315(14) 0.0227(5) Uani 1 1 d . . .
H36 H 0.0302 0.8611 0.0859 0.027 Uiso 1 1 calc R . .
C37 C 0.24128(18) 0.81271(15) 0.01979(13) 0.0168(5) Uani 1 1 d . . .
N38 N 0.33909(14) 0.75330(12) 0.05979(11) 0.0174(4) Uani 1 1 d . . .
C39 C 0.44315(18) 0.81206(16) 0.09936(13) 0.0196(5) Uani 1 1 d . . .
C40 C 0.40800(18) 0.91093(16) 0.08569(13) 0.0206(5) Uani 1 1 d . . .
N41 N 0.28289(15) 0.91030(12) 0.03675(11) 0.0188(4) Uani 1 1 d . . .
C42 C 0.33724(19) 0.64130(15) 0.05996(14) 0.0244(5) Uani 1 1 d . . .
H42A H 0.2524 0.6172 0.0323 0.037 Uiso 1 1 calc R . .
H42B H 0.3648 0.6164 0.1198 0.037 Uiso 1 1 calc R . .
H42C H 0.3933 0.6153 0.0278 0.037 Uiso 1 1 calc R . .
C43 C 0.56589(19) 0.76427(17) 0.14197(15) 0.0279(6) Uani 1 1 d . . .
H43A H 0.6277 0.8180 0.1644 0.042 Uiso 1 1 calc R . .
H43B H 0.5922 0.7226 0.0996 0.042 Uiso 1 1 calc R . .
H43C H 0.5586 0.7207 0.1899 0.042 Uiso 1 1 calc R . .
C44 C 0.4791(2) 1.00768(16) 0.11229(15) 0.0285(6) Uani 1 1 d . . .
H44A H 0.4424 1.0464 0.1511 0.043 Uiso 1 1 calc R . .
H44B H 0.4756 1.0489 0.0608 0.043 Uiso 1 1 calc R . .
H44C H 0.5660 0.9914 0.1425 0.043 Uiso 1 1 calc R . .
C45 C 0.20783(19) 1.00267(15) 0.00996(14) 0.0246(5) Uani 1 1 d . . .
H45A H 0.2409 1.0420 -0.0304 0.037 Uiso 1 1 calc R . .
H45B H 0.2109 1.0446 0.0610 0.037 Uiso 1 1 calc R . .
H45C H 0.1214 0.9832 -0.0187 0.037 Uiso 1 1 calc R . .


_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
C1 C11 1.487(3) . ?
C1 C2 1.528(3) . ?
C1 B3 1.623(3) . ?
C1 H1 0.981(18) . ?
C2 C21 1.485(3) . ?
C2 B3 1.618(3) . ?
C2 H2 1.026(18) . ?
B3 C37 1.602(3) . ?
B3 C31 1.610(3) . ?
C11 C16 1.401(3) . ?
C11 C12 1.404(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.400(3) . ?
C21 C22 1.403(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.393(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N38 1.348(2) . ?
C37 N41 1.358(2) . ?
N38 C39 1.390(2) . ?
N38 C42 1.463(3) . ?
C39 C40 1.350(3) . ?
C39 C43 1.488(3) . ?
C40 N41 1.399(2) . ?
C40 C44 1.490(3) . ?
N41 C45 1.464(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C2 123.08(18) . . ?
C11 C1 B3 122.54(18) . . ?
C2 C1 B3 61.72(14) . . ?
C11 C1 H1 112.7(11) . . ?
C2 C1 H1 115.3(10) . . ?
B3 C1 H1 112.4(11) . . ?
C21 C2 C1 122.46(18) . . ?
C21 C2 B3 122.50(18) . . ?
C1 C2 B3 62.04(14) . . ?
C21 C2 H2 112.1(10) . . ?
C1 C2 H2 113.9(10) . . ?
B3 C2 H2 115.4(10) . . ?
C37 B3 C31 114.77(19) . . ?
C37 B3 C2 113.54(18) . . ?
C31 B3 C2 123.95(18) . . ?
C37 B3 C1 114.78(18) . . ?
C31 B3 C1 121.11(18) . . ?
C2 B3 C1 56.24(13) . . ?
C16 C11 C12 116.14(19) . . ?
C16 C11 C1 119.45(18) . . ?
C12 C11 C1 124.19(19) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 118.4(2) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 122.0(2) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C26 C21 C22 116.59(19) . . ?
C26 C21 C2 119.49(18) . . ?
C22 C21 C2 123.90(19) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.9(2) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C36 C31 C32 115.7(2) . . ?
C36 C31 B3 120.73(18) . . ?
C32 C31 B3 123.4(2) . . ?
C33 C32 C31 122.2(2) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.0(2) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 123.1(2) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
N38 C37 N41 104.95(16) . . ?
N38 C37 B3 126.19(17) . . ?
N41 C37 B3 128.54(18) . . ?
C37 N38 C39 111.32(16) . . ?
C37 N38 C42 124.50(16) . . ?
C39 N38 C42 124.17(16) . . ?
C40 C39 N38 106.59(17) . . ?
C40 C39 C43 131.67(19) . . ?
N38 C39 C43 121.65(19) . . ?
C39 C40 N41 106.58(17) . . ?
C39 C40 C44 131.08(19) . . ?
N41 C40 C44 122.33(18) . . ?
C37 N41 C40 110.52(16) . . ?
C37 N41 C45 125.34(16) . . ?
C40 N41 C45 124.12(17) . . ?
N38 C42 H42A 109.5 . . ?
N38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N41 C45 H45A 109.5 . . ?
N41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C21 135.2(2) . . . . ?
B3 C1 C2 C21 -112.5(2) . . . . ?
C11 C1 C2 B3 -112.2(2) . . . . ?
C21 C2 B3 C37 -142.5(2) . . . . ?
C1 C2 B3 C37 105.0(2) . . . . ?
C21 C2 B3 C31 5.1(3) . . . . ?
C1 C2 B3 C31 -107.4(2) . . . . ?
C21 C2 B3 C1 112.5(2) . . . . ?
C11 C1 B3 C37 10.3(3) . . . . ?
C2 C1 B3 C37 -102.7(2) . . . . ?
C11 C1 B3 C31 -134.5(2) . . . . ?
C2 C1 B3 C31 112.4(2) . . . . ?
C11 C1 B3 C2 113.1(2) . . . . ?
C2 C1 C11 C16 -159.9(2) . . . . ?
B3 C1 C11 C16 124.9(2) . . . . ?
C2 C1 C11 C12 25.6(3) . . . . ?
B3 C1 C11 C12 -49.6(3) . . . . ?
C16 C11 C12 C13 -4.7(3) . . . . ?
C1 C11 C12 C13 170.0(2) . . . . ?
C11 C12 C13 C14 1.9(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C14 C15 C16 C11 -1.0(3) . . . . ?
C12 C11 C16 C15 4.2(3) . . . . ?
C1 C11 C16 C15 -170.7(2) . . . . ?
C1 C2 C21 C26 -164.2(2) . . . . ?
B3 C2 C21 C26 120.4(2) . . . . ?
C1 C2 C21 C22 17.6(3) . . . . ?
B3 C2 C21 C22 -57.7(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C2 C21 C22 C23 178.3(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C2 C21 C26 C25 -178.2(2) . . . . ?
C37 B3 C31 C36 46.7(3) . . . . ?
C2 B3 C31 C36 -100.5(2) . . . . ?
C1 B3 C31 C36 -168.43(18) . . . . ?
C37 B3 C31 C32 -129.2(2) . . . . ?
C2 B3 C31 C32 83.6(3) . . . . ?
C1 B3 C31 C32 15.7(3) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
B3 C31 C32 C33 175.9(2) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
B3 C31 C36 C35 -176.42(19) . . . . ?
C31 B3 C37 N38 84.2(3) . . . . ?
C2 B3 C37 N38 -125.1(2) . . . . ?
C1 B3 C37 N38 -62.9(3) . . . . ?
C31 B3 C37 N41 -103.2(2) . . . . ?
C2 B3 C37 N41 47.5(3) . . . . ?
C1 B3 C37 N41 109.7(2) . . . . ?
N41 C37 N38 C39 -2.0(2) . . . . ?
B3 C37 N38 C39 172.0(2) . . . . ?
N41 C37 N38 C42 179.36(19) . . . . ?
B3 C37 N38 C42 -6.7(3) . . . . ?
C37 N38 C39 C40 1.8(2) . . . . ?
C42 N38 C39 C40 -179.6(2) . . . . ?
C37 N38 C39 C43 -175.2(2) . . . . ?
C42 N38 C39 C43 3.5(3) . . . . ?
N38 C39 C40 N41 -0.8(2) . . . . ?
C43 C39 C40 N41 175.7(2) . . . . ?
N38 C39 C40 C44 -179.8(2) . . . . ?
C43 C39 C40 C44 -3.3(4) . . . . ?
N38 C37 N41 C40 1.5(2) . . . . ?
B3 C37 N41 C40 -172.3(2) . . . . ?
N38 C37 N41 C45 -177.11(19) . . . . ?
B3 C37 N41 C45 9.1(3) . . . . ?
C39 C40 N41 C37 -0.4(2) . . . . ?
C44 C40 N41 C37 178.7(2) . . . . ?
C39 C40 N41 C45 178.17(19) . . . . ?
C44 C40 N41 C45 -2.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.050
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1029525'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H55 B N2 P2 Pt'

_chemical_formula_sum            'C37 H55 B N2 P2 Pt'
_chemical_formula_weight         795.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 '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      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                   15.9324(7)
_cell_length_b                   15.9875(7)
_cell_length_c                   16.3672(7)
_cell_angle_alpha                63.872(2)
_cell_angle_beta                 87.926(2)
_cell_angle_gamma                79.834(2)
_cell_volume                     3680.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9217
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.66

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.927
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3722
_exptl_absorpt_correction_T_max  0.4910
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
;
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            70133
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.300
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_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             15049
_reflns_number_gt                12802
_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. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0508P)²+22.7360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15049
_refine_ls_number_parameters     799
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Pt1 Pt 0.43438(2) 0.32225(2) 0.16058(2) 0.01388(7) Uani 1 1 d . . . . .
H1 H 0.441(4) 0.422(5) 0.087(4) 0.025(18) Uiso 1 1 d . . . . .
B1 B 0.4177(4) -0.0736(4) 0.3478(4) 0.0125(12) Uani 1 1 d . . . . .
P1 P 0.57285(9) 0.30522(11) 0.20011(10) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.3609(3) -0.0779(4) 0.2696(4) 0.0129(11) Uani 1 1 d . . . . .
H2 H 0.3312 -0.0141 0.2245 0.015 Uiso 1 1 calc R U . . .
P2 P 0.29737(9) 0.37100(10) 0.10378(11) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.5819(4) -0.1409(5) 0.3598(5) 0.0237(13) Uani 1 1 d . . . . .
H5 H 0.5874 -0.0855 0.3060 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5013(3) -0.1516(4) 0.3964(4) 0.0142(11) Uani 1 1 d . . . . .
C3 C 0.3263(3) -0.1085(4) 0.3655(4) 0.0129(11) Uani 1 1 d . . . . .
H3 H 0.3316 -0.1788 0.4007 0.015 Uiso 1 1 calc R U . . .
C6 C 0.6545(4) -0.2106(5) 0.4010(5) 0.0341(17) Uani 1 1 d . . . . .
H6 H 0.7083 -0.2021 0.3747 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6482(4) -0.2906(5) 0.4790(5) 0.0323(17) Uani 1 1 d . . . . .
H7 H 0.6972 -0.3381 0.5061 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5708(4) -0.3020(4) 0.5177(5) 0.0288(15) Uani 1 1 d . . . . .
H8 H 0.5663 -0.3567 0.5726 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4986(4) -0.2332(4) 0.4765(4) 0.0207(13) Uani 1 1 d . . . . .
H9 H 0.4454 -0.2426 0.5042 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3872(3) -0.1442(4) 0.2294(4) 0.0119(10) Uani 1 1 d . U . . .
C11 C 0.3965(4) -0.1084(4) 0.1353(4) 0.0224(13) Uani 1 1 d . . . . .
H11 H 0.3848 -0.0418 0.0988 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4223(4) -0.1672(5) 0.0938(5) 0.0307(15) Uani 1 1 d . . . . .
H12 H 0.4270 -0.1408 0.0296 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4413(4) -0.2645(5) 0.1459(5) 0.0286(15) Uani 1 1 d . . . . .
H13 H 0.4597 -0.3051 0.1179 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4332(4) -0.3015(4) 0.2386(4) 0.0229(13) Uani 1 1 d . . . . .
H14 H 0.4463 -0.3681 0.2747 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4062(4) -0.2428(4) 0.2802(4) 0.0197(12) Uani 1 1 d . . . . .
H15 H 0.4005 -0.2699 0.3443 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2014(4) -0.1032(4) 0.4592(4) 0.0191(12) Uani 1 1 d . . . . .
H17 H 0.2187 -0.1694 0.4953 0.023 Uiso 1 1 calc R U . . .
C16 C 0.2483(3) -0.0561(4) 0.3837(4) 0.0128(11) Uani 1 1 d . . . . .
C18 C 0.1310(4) -0.0559(4) 0.4825(5) 0.0239(14) Uani 1 1 d . . . . .
H18 H 0.1016 -0.0898 0.5350 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1021(3) 0.0404(4) 0.4305(5) 0.0216(13) Uani 1 1 d . . . . .
H19 H 0.0529 0.0725 0.4460 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1473(3) 0.0880(4) 0.3552(4) 0.0188(12) Uani 1 1 d . . . . .
H20 H 0.1290 0.1540 0.3191 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2187(3) 0.0413(4) 0.3314(4) 0.0161(12) Uani 1 1 d . . . . .
H21 H 0.2480 0.0757 0.2789 0.019 Uiso 1 1 calc R U . . .
C22 C 0.4185(3) 0.0319(4) 0.3332(4) 0.0123(11) Uani 1 1 d . . . . .
C24 C 0.4005(3) 0.1638(4) 0.3534(4) 0.0151(11) Uani 1 1 d . . . . .
H24 H 0.3888 0.2038 0.3829 0.018 Uiso 1 1 calc R U . . .
N23 N 0.4007(3) 0.0664(3) 0.3943(3) 0.0124(9) Uani 1 1 d . . . . .
N26 N 0.4313(3) 0.1074(3) 0.2558(3) 0.0117(9) Uani 1 1 d . . . . .
C25 C 0.4196(3) 0.1921(4) 0.2647(4) 0.0128(11) Uani 1 1 d . . . . .
C27 C 0.3804(4) 0.0114(4) 0.4883(4) 0.0185(12) Uani 1 1 d . . . . .
H27A H 0.4068 0.0319 0.5279 0.028 Uiso 1 1 calc R U . . .
H27B H 0.4023 -0.0559 0.5067 0.028 Uiso 1 1 calc R U . . .
H27C H 0.3183 0.0212 0.4935 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4561(4) 0.1021(4) 0.1712(4) 0.0192(12) Uani 1 1 d . . . . .
H28A H 0.5010 0.1397 0.1445 0.029 Uiso 1 1 calc R U . . .
H28B H 0.4065 0.1271 0.1283 0.029 Uiso 1 1 calc R U . . .
H28C H 0.4776 0.0360 0.1841 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6255(4) 0.1858(5) 0.2758(5) 0.0312(16) Uani 1 1 d . . . . .
H29A H 0.5939 0.1632 0.3325 0.037 Uiso 1 1 calc R U . . .
H29B H 0.6205 0.1442 0.2464 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7200(4) 0.1730(6) 0.3020(6) 0.0409(19) Uani 1 1 d . . . . .
H30A H 0.7420 0.1059 0.3406 0.061 Uiso 1 1 calc R U . . .
H30B H 0.7258 0.2098 0.3354 0.061 Uiso 1 1 calc R U . . .
H30C H 0.7524 0.1952 0.2467 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5916(4) 0.3759(5) 0.2580(5) 0.0328(16) Uani 1 1 d . . . . .
H31A H 0.5730 0.3459 0.3213 0.039 Uiso 1 1 calc R U . . .
H31B H 0.6537 0.3752 0.2612 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5459(5) 0.4775(6) 0.2127(6) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.5646 0.5128 0.2426 0.066 Uiso 1 1 calc R U . . .
H32B H 0.4842 0.4795 0.2177 0.066 Uiso 1 1 calc R U . . .
H32C H 0.5593 0.5062 0.1482 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6384(4) 0.3443(5) 0.1016(4) 0.0248(14) Uani 1 1 d . . . . .
H33A H 0.6203 0.4133 0.0641 0.030 Uiso 1 1 calc R U . . .
H33B H 0.6987 0.3328 0.1224 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6312(5) 0.2930(6) 0.0437(6) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.6602 0.3223 -0.0131 0.069 Uiso 1 1 calc R U . . .
H34B H 0.5709 0.2972 0.0298 0.069 Uiso 1 1 calc R U . . .
H34C H 0.6580 0.2263 0.0772 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2856(4) 0.3957(4) -0.0163(4) 0.0252(14) Uani 1 1 d . . . . .
H35A H 0.2249 0.4001 -0.0314 0.030 Uiso 1 1 calc R U . . .
H35B H 0.3019 0.4578 -0.0551 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3397(4) 0.3207(5) -0.0383(4) 0.0281(14) Uani 1 1 d . . . . .
H36A H 0.3340 0.3397 -0.1038 0.042 Uiso 1 1 calc R U . . .
H36B H 0.3204 0.2601 -0.0044 0.042 Uiso 1 1 calc R U . . .
H36C H 0.3997 0.3140 -0.0210 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2198(4) 0.2938(4) 0.1614(4) 0.0244(14) Uani 1 1 d . . . . .
H37A H 0.2345 0.2364 0.1514 0.029 Uiso 1 1 calc R U . . .
H37B H 0.2269 0.2734 0.2277 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1260(4) 0.3351(5) 0.1332(5) 0.0334(16) Uani 1 1 d . . . . .
H38A H 0.0914 0.2865 0.1665 0.050 Uiso 1 1 calc R U . . .
H38B H 0.1175 0.3562 0.0676 0.050 Uiso 1 1 calc R U . . .
H38C H 0.1088 0.3890 0.1473 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2521(4) 0.4841(4) 0.1048(5) 0.0282(15) Uani 1 1 d . . . . .
H39A H 0.2799 0.5347 0.0592 0.034 Uiso 1 1 calc R U . . .
H39B H 0.1904 0.4999 0.0877 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2648(4) 0.4796(5) 0.1988(5) 0.0342(16) Uani 1 1 d . . . . .
H40A H 0.2440 0.5422 0.1963 0.051 Uiso 1 1 calc R U . . .
H40B H 0.3257 0.4603 0.2173 0.051 Uiso 1 1 calc R U . . .
H40C H 0.2330 0.4335 0.2431 0.051 Uiso 1 1 calc R U . . .
P51 P 0.10516(10) 0.76868(11) 0.22454(11) 0.0203(3) Uani 1 1 d . . . . .
H51 H -0.005(5) 0.911(6) 0.104(6) 0.06(3) Uiso 1 1 d . . . . .
Pt51 Pt -0.03219(2) 0.81210(2) 0.16687(2) 0.01876(7) Uani 1 1 d . . . . .
B51 B -0.0804(4) 0.4239(4) 0.3361(4) 0.0124(12) Uani 1 1 d . . . . .
P52 P -0.16399(11) 0.88312(11) 0.10277(11) 0.0250(4) Uani 1 1 d . . . . .
C53 C -0.1729(3) 0.3918(4) 0.3498(4) 0.0142(11) Uani 1 1 d . . . . .
H53 H -0.1696 0.3220 0.3870 0.017 Uiso 1 1 calc R U . . .
C54 C 0.0017(3) 0.3475(4) 0.3921(4) 0.0120(11) Uani 1 1 d . . . . .
C55 C 0.0845(4) 0.3601(4) 0.3639(4) 0.0223(13) Uani 1 1 d . . . . .
H55 H 0.0917 0.4147 0.3101 0.027 Uiso 1 1 calc R U . . .
C56 C 0.1571(4) 0.2949(5) 0.4124(5) 0.0283(15) Uani 1 1 d . . . . .
H56 H 0.2124 0.3051 0.3913 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1472(4) 0.2165(5) 0.4904(5) 0.0274(15) Uani 1 1 d . . . . .
H57 H 0.1961 0.1716 0.5232 0.033 Uiso 1 1 calc R U . . .
C58 C 0.0679(4) 0.2020(4) 0.5214(4) 0.0243(14) Uani 1 1 d . . . . .
H58 H 0.0616 0.1481 0.5762 0.029 Uiso 1 1 calc R U . . .
C59 C -0.0043(4) 0.2671(4) 0.4721(4) 0.0178(12) Uani 1 1 d . . . . .
H59 H -0.0591 0.2558 0.4941 0.021 Uiso 1 1 calc R U . . .
C60 C -0.1091(3) 0.3463(4) 0.2217(4) 0.0122(11) Uani 1 1 d . U . . .
C61 C -0.1151(4) 0.3727(4) 0.1282(4) 0.0223(13) Uani 1 1 d . . . . .
H61 H -0.1328 0.4376 0.0875 0.027 Uiso 1 1 calc R U . . .
C62 C -0.0961(4) 0.3078(5) 0.0925(4) 0.0275(14) Uani 1 1 d . . . . .
H62 H -0.1016 0.3287 0.0286 0.033 Uiso 1 1 calc R U . . .
C63 C -0.0694(4) 0.2129(4) 0.1495(4) 0.0230(13) Uani 1 1 d . . . . .
H63 H -0.0573 0.1679 0.1255 0.028 Uiso 1 1 calc R U . . .
C64 C -0.0605(4) 0.1848(4) 0.2416(4) 0.0185(12) Uani 1 1 d . . . . .
H64 H -0.0409 0.1200 0.2813 0.022 Uiso 1 1 calc R U . . .
C65 C -0.0796(4) 0.2495(4) 0.2772(4) 0.0175(12) Uani 1 1 d . . . . .
H65 H -0.0726 0.2280 0.3411 0.021 Uiso 1 1 calc R U . . .
C66 C -0.2522(3) 0.4484(4) 0.3617(4) 0.0131(11) Uani 1 1 d . . . . .
C67 C -0.3040(3) 0.4046(4) 0.4329(4) 0.0183(12) Uani 1 1 d . . . . .
H67 H -0.2896 0.3383 0.4698 0.022 Uiso 1 1 calc R U . . .
C68 C -0.3759(4) 0.4554(5) 0.4514(5) 0.0247(14) Uani 1 1 d . . . . .
H68 H -0.4102 0.4236 0.5001 0.030 Uiso 1 1 calc R U . . .
C69 C -0.3980(4) 0.5528(4) 0.3989(4) 0.0226(13) Uani 1 1 d . . . . .
H69 H -0.4465 0.5882 0.4118 0.027 Uiso 1 1 calc R U . . .
C70 C -0.3477(4) 0.5970(4) 0.3275(4) 0.0219(13) Uani 1 1 d . . . . .
H70 H -0.3624 0.6634 0.2909 0.026 Uiso 1 1 calc R U . . .
C71 C -0.2764(3) 0.5463(4) 0.3082(4) 0.0173(12) Uani 1 1 d . . . . .
H71 H -0.2434 0.5782 0.2581 0.021 Uiso 1 1 calc R U . . .
C72 C -0.0784(3) 0.5291(4) 0.3222(4) 0.0115(10) Uani 1 1 d . U . . .
N73 N -0.0951(3) 0.5616(3) 0.3849(3) 0.0124(9) Uani 1 1 d . . . . .
C74 C -0.0878(3) 0.6563(4) 0.3488(4) 0.0159(12) Uani 1 1 d . . . . .
H74 H -0.0968 0.6943 0.3806 0.019 Uiso 1 1 calc R U . . .
C75 C -0.0656(3) 0.6860(4) 0.2609(4) 0.0157(12) Uani 1 1 d . . . . .
N76 N -0.0595(3) 0.6043(3) 0.2472(3) 0.0121(9) Uani 1 1 d . . . . .
C77 C -0.1194(4) 0.5072(4) 0.4766(4) 0.0196(12) Uani 1 1 d . . . . .
H77A H -0.1042 0.5345 0.5160 0.029 Uiso 1 1 calc R U . . .
H77B H -0.0895 0.4416 0.4996 0.029 Uiso 1 1 calc R U . . .
H77C H -0.1812 0.5087 0.4766 0.029 Uiso 1 1 calc R U . . .
C78 C -0.0345(4) 0.6009(4) 0.1618(4) 0.0193(12) Uani 1 1 d . . . . .
H78A H 0.0155 0.6313 0.1401 0.029 Uiso 1 1 calc R U . . .
H78B H -0.0818 0.6343 0.1161 0.029 Uiso 1 1 calc R U . . .
H78C H -0.0204 0.5347 0.1719 0.029 Uiso 1 1 calc R U . . .
C79 C 0.1415(4) 0.6414(4) 0.2939(4) 0.0269(14) Uani 1 1 d . . . . .
H79A H 0.1021 0.6190 0.3441 0.032 Uiso 1 1 calc R U . . .
H79B H 0.1362 0.6088 0.2556 0.032 Uiso 1 1 calc R U . . .
C80 C 0.2328(4) 0.6102(6) 0.3355(5) 0.0394(18) Uani 1 1 d . . . . .
H80A H 0.2464 0.5409 0.3667 0.059 Uiso 1 1 calc R U . . .
H80B H 0.2377 0.6357 0.3793 0.059 Uiso 1 1 calc R U . . .
H80C H 0.2727 0.6339 0.2871 0.059 Uiso 1 1 calc R U . . .
C81 C 0.1217(5) 0.8217(5) 0.3000(5) 0.0351(17) Uani 1 1 d . . . . .
H81A H 0.0989 0.7853 0.3600 0.042 Uiso 1 1 calc R U . . .
H81B H 0.1838 0.8166 0.3094 0.042 Uiso 1 1 calc R U . . .
C82 C 0.0796(5) 0.9246(6) 0.2640(6) 0.0425(19) Uani 1 1 d . . . . .
H82A H 0.0814 0.9453 0.3120 0.064 Uiso 1 1 calc R U . . .
H82B H 0.0201 0.9319 0.2449 0.064 Uiso 1 1 calc R U . . .
H82C H 0.1102 0.9633 0.2117 0.064 Uiso 1 1 calc R U . . .
C83 C 0.1866(4) 0.8037(4) 0.1392(5) 0.0289(15) Uani 1 1 d . . . . .
H83A H 0.1818 0.8734 0.1101 0.035 Uiso 1 1 calc R U . . .
H83B H 0.2442 0.7751 0.1692 0.035 Uiso 1 1 calc R U . . .
C84 C 0.1741(6) 0.7701(5) 0.0662(5) 0.0406(19) Uani 1 1 d . . . . .
H84A H 0.2140 0.7940 0.0178 0.061 Uiso 1 1 calc R U . . .
H84B H 0.1154 0.7942 0.0402 0.061 Uiso 1 1 calc R U . . .
H84C H 0.1848 0.7007 0.0941 0.061 Uiso 1 1 calc R U . . .
C85 C -0.1702(5) 0.9212(5) -0.0200(4) 0.0346(17) Uani 1 1 d . . . . .
H85A H -0.2295 0.9524 -0.0435 0.041 Uiso 1 1 calc R U . . .
H85B H -0.1328 0.9686 -0.0497 0.041 Uiso 1 1 calc R U . . .
C86 C -0.1441(5) 0.8404(5) -0.0466(5) 0.0344(16) Uani 1 1 d . . . . .
H86A H -0.1452 0.8660 -0.1131 0.052 Uiso 1 1 calc R U . . .
H86B H -0.1840 0.7960 -0.0222 0.052 Uiso 1 1 calc R U . . .
H86C H -0.0863 0.8074 -0.0215 0.052 Uiso 1 1 calc R U . . .
C87 C -0.2499(4) 0.8168(4) 0.1493(5) 0.0268(14) Uani 1 1 d . . . . .
H87A H -0.2385 0.7599 0.1380 0.032 Uiso 1 1 calc R U . . .
H87B H -0.2476 0.7945 0.2161 0.032 Uiso 1 1 calc R U . . .
C88 C -0.3420(4) 0.8689(5) 0.1127(6) 0.0421(19) Uani 1 1 d . . . . .
H88A H -0.3824 0.8265 0.1442 0.063 Uiso 1 1 calc R U . . .
H88B H -0.3470 0.8878 0.0472 0.063 Uiso 1 1 calc R U . . .
H88C H -0.3550 0.9253 0.1236 0.063 Uiso 1 1 calc R U . . .
C89 C -0.1979(5) 0.9946(5) 0.1101(5) 0.0369(17) Uani 1 1 d . . . . .
H89A H -0.1560 1.0365 0.0804 0.044 Uiso 1 1 calc R U . . .
H89B H -0.2536 1.0263 0.0763 0.044 Uiso 1 1 calc R U . . .
C90 C -0.2064(6) 0.9814(6) 0.2081(6) 0.050(2) Uani 1 1 d . . . . .
H90A H -0.2169 1.0435 0.2086 0.075 Uiso 1 1 calc R U . . .
H90B H -0.1536 0.9437 0.2438 0.075 Uiso 1 1 calc R U . . .
H90C H -0.2542 0.9486 0.2349 0.075 Uiso 1 1 calc R U . . .
C52 C -0.1327(3) 0.4176(4) 0.2564(4) 0.0148(11) Uani 1 1 d . . . . .
H52 H -0.1597 0.4810 0.2084 0.018 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
Pt1 C25 2.076(5) . ?
Pt1 P1 2.2575(15) . ?
Pt1 P2 2.2683(15) . ?
Pt1 H1 1.54(6) . ?
B1 C22 1.598(8) . ?
B1 C4 1.606(8) . ?
B1 C3 1.622(8) . ?
B1 C2 1.626(8) . ?
P1 C33 1.817(6) . ?
P1 C29 1.820(7) . ?
P1 C31 1.830(7) . ?
C2 C10 1.474(8) . ?
C2 C3 1.536(8) . ?
C2 H2 1.0000 . ?
P2 C39 1.831(6) . ?
P2 C37 1.835(6) . ?
P2 C35 1.836(7) . ?
C5 C4 1.404(8) . ?
C5 C6 1.405(9) . ?
C5 H5 0.9500 . ?
C4 C9 1.390(8) . ?
C3 C16 1.469(7) . ?
C3 H3 1.0000 . ?
C6 C7 1.369(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.400(8) . ?
C10 C15 1.401(8) . ?
C11 C12 1.385(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.379(8) . ?
C17 C16 1.402(8) . ?
C17 H17 0.9500 . ?
C16 C21 1.406(7) . ?
C18 C19 1.389(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N23 1.339(7) . ?
C22 N26 1.351(7) . ?
C24 C25 1.357(8) . ?
C24 N23 1.397(7) . ?
C24 H24 0.9500 . ?
N23 C27 1.455(7) . ?
N26 C25 1.404(7) . ?
N26 C28 1.460(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.534(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.509(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.517(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.522(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.528(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P51 C81 1.828(7) . ?
P51 C79 1.833(6) . ?
P51 C83 1.840(7) . ?
P51 Pt51 2.2799(16) . ?
Pt51 C75 2.074(5) . ?
Pt51 P52 2.2511(17) . ?
Pt51 H51 1.58(8) . ?
B51 C72 1.602(7) . ?
B51 C54 1.606(7) . ?
B51 C53 1.621(7) . ?
B51 C52 1.621(8) . ?
P52 C87 1.818(7) . ?
P52 C89 1.824(7) . ?
P52 C85 1.827(7) . ?
C53 C66 1.479(8) . ?
C53 C52 1.545(8) . ?
C53 H53 1.0000 . ?
C54 C59 1.388(8) . ?
C54 C55 1.401(8) . ?
C55 C56 1.402(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.368(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.365(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.399(8) . ?
C60 C65 1.406(7) . ?
C60 C52 1.472(8) . ?
C61 C62 1.384(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.394(8) . ?
C66 C71 1.403(7) . ?
C67 C68 1.388(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(8) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 N73 1.339(7) . ?
C72 N76 1.358(7) . ?
N73 C74 1.387(7) . ?
N73 C77 1.446(7) . ?
C74 C75 1.357(8) . ?
C74 H74 0.9500 . ?
C75 N76 1.408(7) . ?
N76 C78 1.460(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.531(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.512(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.540(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.523(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.549(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.528(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C52 H52 1.0000 . ?

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
C25 Pt1 P1 93.86(14) . . ?
C25 Pt1 P2 97.48(14) . . ?
P1 Pt1 P2 168.24(6) . . ?
C25 Pt1 H1 176(2) . . ?
P1 Pt1 H1 88(2) . . ?
P2 Pt1 H1 81(2) . . ?
C22 B1 C4 117.2(4) . . ?
C22 B1 C3 117.1(4) . . ?
C4 B1 C3 117.5(4) . . ?
C22 B1 C2 113.3(4) . . ?
C4 B1 C2 121.5(5) . . ?
C3 B1 C2 56.4(3) . . ?
C33 P1 C29 105.4(3) . . ?
C33 P1 C31 103.8(3) . . ?
C29 P1 C31 104.0(3) . . ?
C33 P1 Pt1 112.2(2) . . ?
C29 P1 Pt1 116.2(2) . . ?
C31 P1 Pt1 114.0(2) . . ?
C10 C2 C3 122.9(5) . . ?
C10 C2 B1 123.4(4) . . ?
C3 C2 B1 61.7(3) . . ?
C10 C2 H2 113.2 . . ?
C3 C2 H2 113.2 . . ?
B1 C2 H2 113.2 . . ?
C39 P2 C37 104.6(3) . . ?
C39 P2 C35 103.9(3) . . ?
C37 P2 C35 104.5(3) . . ?
C39 P2 Pt1 110.6(2) . . ?
C37 P2 Pt1 118.1(2) . . ?
C35 P2 Pt1 113.9(2) . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C9 C4 C5 116.0(5) . . ?
C9 C4 B1 122.6(5) . . ?
C5 C4 B1 121.4(5) . . ?
C16 C3 C2 122.3(5) . . ?
C16 C3 B1 124.1(5) . . ?
C2 C3 B1 61.9(4) . . ?
C16 C3 H3 113.1 . . ?
C2 C3 H3 113.1 . . ?
B1 C3 H3 113.1 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.7(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 122.6(6) . . ?
C4 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C15 116.8(5) . . ?
C11 C10 C2 119.3(5) . . ?
C15 C10 C2 123.9(5) . . ?
C12 C11 C10 121.9(6) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C16 C21 116.7(5) . . ?
C17 C16 C3 119.5(5) . . ?
C21 C16 C3 123.7(5) . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 117.9(5) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 121.4(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
N23 C22 N26 104.6(4) . . ?
N23 C22 B1 127.2(5) . . ?
N26 C22 B1 128.1(5) . . ?
C25 C24 N23 109.2(5) . . ?
C25 C24 H24 125.4 . . ?
N23 C24 H24 125.4 . . ?
C22 N23 C24 110.0(5) . . ?
C22 N23 C27 124.9(5) . . ?
C24 N23 C27 125.0(5) . . ?
C22 N26 C25 113.3(5) . . ?
C22 N26 C28 123.8(4) . . ?
C25 N26 C28 122.9(4) . . ?
C24 C25 N26 102.8(5) . . ?
C24 C25 Pt1 132.9(4) . . ?
N26 C25 Pt1 124.3(4) . . ?
N23 C27 H27A 109.5 . . ?
N23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N26 C28 H28A 109.5 . . ?
N26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 116.7(5) . . ?
C30 C29 H29A 108.1 . . ?
P1 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
P1 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 114.2(5) . . ?
C32 C31 H31A 108.7 . . ?
P1 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
P1 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 111.8(5) . . ?
C34 C33 H33A 109.3 . . ?
P1 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
P1 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 113.0(4) . . ?
C36 C35 H35A 109.0 . . ?
P2 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
P2 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P2 117.1(4) . . ?
C38 C37 H37A 108.0 . . ?
P2 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
P2 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 111.1(4) . . ?
C40 C39 H39A 109.4 . . ?
P2 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
P2 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C81 P51 C79 104.3(3) . . ?
C81 P51 C83 104.9(3) . . ?
C79 P51 C83 104.2(3) . . ?
C81 P51 Pt51 111.6(2) . . ?
C79 P51 Pt51 115.7(2) . . ?
C83 P51 Pt51 115.1(2) . . ?
C75 Pt51 P52 96.67(15) . . ?
C75 Pt51 P51 92.78(15) . . ?
P52 Pt51 P51 169.11(6) . . ?
C75 Pt51 H51 174(3) . . ?
P52 Pt51 H51 85(3) . . ?
P51 Pt51 H51 85(3) . . ?
C72 B51 C54 114.0(4) . . ?
C72 B51 C53 116.8(5) . . ?
C54 B51 C53 119.0(4) . . ?
C72 B51 C52 115.1(4) . . ?
C54 B51 C52 123.5(5) . . ?
C53 B51 C52 56.9(3) . . ?
C87 P52 C89 105.2(3) . . ?
C87 P52 C85 106.2(3) . . ?
C89 P52 C85 102.1(3) . . ?
C87 P52 Pt51 117.0(2) . . ?
C89 P52 Pt51 111.6(3) . . ?
C85 P52 Pt51 113.4(2) . . ?
C66 C53 C52 122.4(5) . . ?
C66 C53 B51 124.1(5) . . ?
C52 C53 B51 61.6(4) . . ?
C66 C53 H53 113.1 . . ?
C52 C53 H53 113.1 . . ?
B51 C53 H53 113.1 . . ?
C59 C54 C55 115.9(5) . . ?
C59 C54 B51 122.8(5) . . ?
C55 C54 B51 121.3(5) . . ?
C54 C55 C56 122.3(6) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 119.2(6) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C58 C57 C56 120.6(6) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.8(6) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C54 C59 C58 122.2(6) . . ?
C54 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C61 C60 C65 115.4(5) . . ?
C61 C60 C52 120.5(5) . . ?
C65 C60 C52 124.1(5) . . ?
C62 C61 C60 122.6(6) . . ?
C62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C63 C62 C61 120.3(6) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 118.7(6) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C63 C64 C65 121.0(5) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 121.9(5) . . ?
C64 C65 H65 119.0 . . ?
C60 C65 H65 119.0 . . ?
C67 C66 C71 117.3(5) . . ?
C67 C66 C53 119.2(5) . . ?
C71 C66 C53 123.5(5) . . ?
C68 C67 C66 121.7(5) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C67 C68 C69 120.3(6) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 118.6(5) . . ?
C70 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C69 C70 C71 121.3(6) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C70 C71 C66 120.8(6) . . ?
C70 C71 H71 119.6 . . ?
C66 C71 H71 119.6 . . ?
N73 C72 N76 104.6(4) . . ?
N73 C72 B51 126.3(5) . . ?
N76 C72 B51 129.1(5) . . ?
C72 N73 C74 110.5(5) . . ?
C72 N73 C77 125.3(5) . . ?
C74 N73 C77 124.2(5) . . ?
C75 C74 N73 109.1(5) . . ?
C75 C74 H74 125.4 . . ?
N73 C74 H74 125.4 . . ?
C74 C75 N76 103.2(5) . . ?
C74 C75 Pt51 132.0(4) . . ?
N76 C75 Pt51 124.4(4) . . ?
C72 N76 C75 112.5(5) . . ?
C72 N76 C78 124.0(4) . . ?
C75 N76 C78 123.4(4) . . ?
N73 C77 H77A 109.5 . . ?
N73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N76 C78 H78A 109.5 . . ?
N76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 P51 116.9(5) . . ?
C80 C79 H79A 108.1 . . ?
P51 C79 H79A 108.1 . . ?
C80 C79 H79B 108.1 . . ?
P51 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 P51 113.6(5) . . ?
C82 C81 H81A 108.9 . . ?
P51 C81 H81A 108.9 . . ?
C82 C81 H81B 108.9 . . ?
P51 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 P51 109.8(5) . . ?
C84 C83 H83A 109.7 . . ?
P51 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
P51 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 P52 113.5(5) . . ?
C86 C85 H85A 108.9 . . ?
P52 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
P52 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 P52 117.3(5) . . ?
C88 C87 H87A 108.0 . . ?
P52 C87 H87A 108.0 . . ?
C88 C87 H87B 108.0 . . ?
P52 C87 H87B 108.0 . . ?
H87A C87 H87B 107.2 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 P52 112.9(5) . . ?
C90 C89 H89A 109.0 . . ?
P52 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
P52 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C60 C52 C53 120.9(5) . . ?
C60 C52 B51 125.4(5) . . ?
C53 C52 B51 61.5(3) . . ?
C60 C52 H52 113.1 . . ?
C53 C52 H52 113.1 . . ?
B51 C52 H52 113.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 B1 C2 C10 139.4(5) . . . . ?
C4 B1 C2 C10 -8.5(8) . . . . ?
C3 B1 C2 C10 -112.6(6) . . . . ?
C22 B1 C2 C3 -108.0(5) . . . . ?
C4 B1 C2 C3 104.1(5) . . . . ?
C6 C5 C4 C9 1.7(9) . . . . ?
C6 C5 C4 B1 -178.2(6) . . . . ?
C22 B1 C4 C9 121.6(6) . . . . ?
C3 B1 C4 C9 -26.0(8) . . . . ?
C2 B1 C4 C9 -91.7(7) . . . . ?
C22 B1 C4 C5 -58.6(7) . . . . ?
C3 B1 C4 C5 153.8(5) . . . . ?
C2 B1 C4 C5 88.2(7) . . . . ?
C10 C2 C3 C16 -132.1(5) . . . . ?
B1 C2 C3 C16 114.6(5) . . . . ?
C10 C2 C3 B1 113.3(5) . . . . ?
C22 B1 C3 C16 -10.5(8) . . . . ?
C4 B1 C3 C16 137.2(5) . . . . ?
C2 B1 C3 C16 -111.7(6) . . . . ?
C22 B1 C3 C2 101.2(5) . . . . ?
C4 B1 C3 C2 -111.2(6) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 -1.1(10) . . . . ?
C6 C7 C8 C9 1.5(10) . . . . ?
C5 C4 C9 C8 -1.3(9) . . . . ?
B1 C4 C9 C8 178.6(6) . . . . ?
C7 C8 C9 C4 -0.3(10) . . . . ?
C3 C2 C10 C11 163.3(5) . . . . ?
B1 C2 C10 C11 -121.1(6) . . . . ?
C3 C2 C10 C15 -18.5(8) . . . . ?
B1 C2 C10 C15 57.0(8) . . . . ?
C15 C10 C11 C12 0.7(8) . . . . ?
C2 C10 C11 C12 179.0(5) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C13 C14 C15 C10 -0.6(9) . . . . ?
C11 C10 C15 C14 0.2(8) . . . . ?
C2 C10 C15 C14 -178.0(5) . . . . ?
C18 C17 C16 C21 -1.6(8) . . . . ?
C18 C17 C16 C3 175.9(5) . . . . ?
C2 C3 C16 C17 155.1(5) . . . . ?
B1 C3 C16 C17 -129.0(6) . . . . ?
C2 C3 C16 C21 -27.6(8) . . . . ?
B1 C3 C16 C21 48.2(8) . . . . ?
C16 C17 C18 C19 1.6(10) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C19 C20 C21 C16 -0.8(9) . . . . ?
C17 C16 C21 C20 1.2(8) . . . . ?
C3 C16 C21 C20 -176.2(5) . . . . ?
C4 B1 C22 N23 -82.5(7) . . . . ?
C3 B1 C22 N23 65.3(7) . . . . ?
C2 B1 C22 N23 128.1(5) . . . . ?
C4 B1 C22 N26 102.5(6) . . . . ?
C3 B1 C22 N26 -109.7(6) . . . . ?
C2 B1 C22 N26 -46.8(7) . . . . ?
N26 C22 N23 C24 1.5(5) . . . . ?
B1 C22 N23 C24 -174.4(5) . . . . ?
N26 C22 N23 C27 178.7(5) . . . . ?
B1 C22 N23 C27 2.8(8) . . . . ?
C25 C24 N23 C22 -0.8(6) . . . . ?
C25 C24 N23 C27 -178.0(5) . . . . ?
N23 C22 N26 C25 -1.7(6) . . . . ?
B1 C22 N26 C25 174.1(5) . . . . ?
N23 C22 N26 C28 177.4(5) . . . . ?
B1 C22 N26 C28 -6.8(8) . . . . ?
N23 C24 C25 N26 -0.2(6) . . . . ?
N23 C24 C25 Pt1 -178.4(4) . . . . ?
C22 N26 C25 C24 1.2(6) . . . . ?
C28 N26 C25 C24 -177.9(5) . . . . ?
C22 N26 C25 Pt1 179.6(3) . . . . ?
C28 N26 C25 Pt1 0.5(7) . . . . ?
C33 P1 C29 C30 54.2(6) . . . . ?
C31 P1 C29 C30 -54.7(6) . . . . ?
Pt1 P1 C29 C30 179.1(5) . . . . ?
C33 P1 C31 C32 75.8(6) . . . . ?
C29 P1 C31 C32 -174.1(5) . . . . ?
Pt1 P1 C31 C32 -46.6(6) . . . . ?
C29 P1 C33 C34 71.0(6) . . . . ?
C31 P1 C33 C34 -179.9(5) . . . . ?
Pt1 P1 C33 C34 -56.4(6) . . . . ?
C39 P2 C35 C36 164.4(5) . . . . ?
C37 P2 C35 C36 -86.2(5) . . . . ?
Pt1 P2 C35 C36 44.1(5) . . . . ?
C39 P2 C37 C38 46.0(6) . . . . ?
C35 P2 C37 C38 -62.8(6) . . . . ?
Pt1 P2 C37 C38 169.3(5) . . . . ?
C37 P2 C39 C40 76.6(5) . . . . ?
C35 P2 C39 C40 -174.1(5) . . . . ?
Pt1 P2 C39 C40 -51.5(5) . . . . ?
C72 B51 C53 C66 -7.9(8) . . . . ?
C54 B51 C53 C66 135.3(6) . . . . ?
C52 B51 C53 C66 -111.6(6) . . . . ?
C72 B51 C53 C52 103.7(5) . . . . ?
C54 B51 C53 C52 -113.1(6) . . . . ?
C72 B51 C54 C59 122.1(6) . . . . ?
C53 B51 C54 C59 -22.1(8) . . . . ?
C52 B51 C54 C59 -89.6(7) . . . . ?
C72 B51 C54 C55 -56.0(7) . . . . ?
C53 B51 C54 C55 159.8(5) . . . . ?
C52 B51 C54 C55 92.2(7) . . . . ?
C59 C54 C55 C56 1.0(9) . . . . ?
B51 C54 C55 C56 179.2(6) . . . . ?
C54 C55 C56 C57 -0.5(10) . . . . ?
C55 C56 C57 C58 -0.7(10) . . . . ?
C56 C57 C58 C59 1.3(10) . . . . ?
C55 C54 C59 C58 -0.4(8) . . . . ?
B51 C54 C59 C58 -178.6(5) . . . . ?
C57 C58 C59 C54 -0.7(9) . . . . ?
C65 C60 C61 C62 2.1(9) . . . . ?
C52 C60 C61 C62 -177.9(6) . . . . ?
C60 C61 C62 C63 -0.6(10) . . . . ?
C61 C62 C63 C64 -1.2(10) . . . . ?
C62 C63 C64 C65 1.4(9) . . . . ?
C63 C64 C65 C60 0.3(9) . . . . ?
C61 C60 C65 C64 -2.0(8) . . . . ?
C52 C60 C65 C64 178.1(5) . . . . ?
C52 C53 C66 C67 153.4(5) . . . . ?
B51 C53 C66 C67 -131.1(6) . . . . ?
C52 C53 C66 C71 -30.5(8) . . . . ?
B51 C53 C66 C71 44.9(8) . . . . ?
C71 C66 C67 C68 -0.9(8) . . . . ?
C53 C66 C67 C68 175.4(5) . . . . ?
C66 C67 C68 C69 -0.5(9) . . . . ?
C67 C68 C69 C70 1.2(9) . . . . ?
C68 C69 C70 C71 -0.4(9) . . . . ?
C69 C70 C71 C66 -1.0(9) . . . . ?
C67 C66 C71 C70 1.6(8) . . . . ?
C53 C66 C71 C70 -174.5(5) . . . . ?
C54 B51 C72 N73 -77.2(7) . . . . ?
C53 B51 C72 N73 67.8(7) . . . . ?
C52 B51 C72 N73 131.8(5) . . . . ?
C54 B51 C72 N76 102.4(6) . . . . ?
C53 B51 C72 N76 -112.6(6) . . . . ?
C52 B51 C72 N76 -48.6(7) . . . . ?
N76 C72 N73 C74 0.8(6) . . . . ?
B51 C72 N73 C74 -179.6(5) . . . . ?
N76 C72 N73 C77 179.4(5) . . . . ?
B51 C72 N73 C77 -1.0(8) . . . . ?
C72 N73 C74 C75 -0.1(6) . . . . ?
C77 N73 C74 C75 -178.8(5) . . . . ?
N73 C74 C75 N76 -0.5(6) . . . . ?
N73 C74 C75 Pt51 -173.5(4) . . . . ?
N73 C72 N76 C75 -1.1(6) . . . . ?
B51 C72 N76 C75 179.2(5) . . . . ?
N73 C72 N76 C78 178.2(5) . . . . ?
B51 C72 N76 C78 -1.5(8) . . . . ?
C74 C75 N76 C72 1.0(6) . . . . ?
Pt51 C75 N76 C72 174.7(4) . . . . ?
C74 C75 N76 C78 -178.3(5) . . . . ?
Pt51 C75 N76 C78 -4.6(7) . . . . ?
C81 P51 C79 C80 -55.7(6) . . . . ?
C83 P51 C79 C80 54.0(6) . . . . ?
Pt51 P51 C79 C80 -178.6(5) . . . . ?
C79 P51 C81 C82 -168.2(5) . . . . ?
C83 P51 C81 C82 82.6(6) . . . . ?
Pt51 P51 C81 C82 -42.7(6) . . . . ?
C81 P51 C83 C84 -175.1(5) . . . . ?
C79 P51 C83 C84 75.6(5) . . . . ?
Pt51 P51 C83 C84 -52.1(5) . . . . ?
C87 P52 C85 C86 -70.5(6) . . . . ?
C89 P52 C85 C86 179.6(5) . . . . ?
Pt51 P52 C85 C86 59.4(6) . . . . ?
C89 P52 C87 C88 49.2(6) . . . . ?
C85 P52 C87 C88 -58.6(6) . . . . ?
Pt51 P52 C87 C88 173.7(5) . . . . ?
C87 P52 C89 C90 63.9(6) . . . . ?
C85 P52 C89 C90 174.7(6) . . . . ?
Pt51 P52 C89 C90 -63.9(6) . . . . ?
C61 C60 C52 C53 146.9(5) . . . . ?
C65 C60 C52 C53 -33.2(8) . . . . ?
C61 C60 C52 B51 -137.9(6) . . . . ?
C65 C60 C52 B51 42.0(8) . . . . ?
C66 C53 C52 C60 -129.3(5) . . . . ?
B51 C53 C52 C60 116.3(5) . . . . ?
C66 C53 C52 B51 114.4(6) . . . . ?
C72 B51 C52 C60 143.8(5) . . . . ?
C54 B51 C52 C60 -4.2(8) . . . . ?
C53 B51 C52 C60 -109.4(6) . . . . ?
C72 B51 C52 C53 -106.9(5) . . . . ?
C54 B51 C52 C53 105.2(6) . . . . ?

_refine_diff_density_max         9.375
_refine_diff_density_min         -3.539
_refine_diff_density_rms         0.176

_shelxl_version_number           2014-2


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
