# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_czmbpi
_database_code_depnum_ccdc_archive 'CCDC 1855527'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H47 B N P'
_chemical_formula_weight         607.58

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.4464(3)
_cell_length_b                   18.2277(3)
_cell_length_c                   24.0228(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7201.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4675
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.80

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39480
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8886
_reflns_number_gt                5667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+2.4330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8886
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.75393(4) 0.24709(3) 0.69599(2) 0.03046(16) Uani 1 1 d . . . . .
N1 N 0.93023(11) 0.19967(8) 0.72555(6) 0.0252(4) Uani 1 1 d . . . . .
B1 B 0.89002(17) 0.14498(12) 0.92706(8) 0.0267(5) Uani 1 1 d . . . . .
C1 C 1.05931(16) 0.10099(13) 0.63091(9) 0.0378(6) Uani 1 1 d . . . . .
H1A H 1.0947 0.1130 0.6010 0.045 Uiso 1 1 calc R U . . .
C2 C 1.04843(17) 0.02911(13) 0.64691(10) 0.0441(6) Uani 1 1 d . . . . .
H2A H 1.0767 -0.0087 0.6278 0.053 Uiso 1 1 calc R U . . .
C3 C 0.99676(17) 0.01089(12) 0.69061(10) 0.0403(6) Uani 1 1 d . . . . .
H3A H 0.9913 -0.0391 0.7012 0.048 Uiso 1 1 calc R U . . .
C4 C 0.95309(15) 0.06379(11) 0.71907(8) 0.0323(5) Uani 1 1 d . . . . .
H4A H 0.9171 0.0511 0.7485 0.039 Uiso 1 1 calc R U . . .
C5 C 0.96400(14) 0.13633(11) 0.70289(7) 0.0260(4) Uani 1 1 d . . . . .
C6 C 1.01723(14) 0.15602(11) 0.65948(7) 0.0273(5) Uani 1 1 d . . . . .
C7 C 0.96497(14) 0.26005(10) 0.69913(7) 0.0255(4) Uani 1 1 d . . . . .
C8 C 1.01827(14) 0.23552(11) 0.65723(7) 0.0275(5) Uani 1 1 d . . . . .
C9 C 1.06087(15) 0.28661(13) 0.62561(8) 0.0348(5) Uani 1 1 d . . . . .
H9A H 1.0961 0.2710 0.5966 0.042 Uiso 1 1 calc R U . . .
C10 C 1.05126(16) 0.36039(13) 0.63702(9) 0.0402(6) Uani 1 1 d . . . . .
H10A H 1.0805 0.3957 0.6159 0.048 Uiso 1 1 calc R U . . .
C11 C 0.99906(17) 0.38340(12) 0.67913(9) 0.0394(6) Uani 1 1 d . . . . .
H11A H 0.9939 0.4344 0.6864 0.047 Uiso 1 1 calc R U . . .
C12 C 0.95436(15) 0.33428(11) 0.71075(8) 0.0328(5) Uani 1 1 d . . . . .
H12A H 0.9182 0.3505 0.7390 0.039 Uiso 1 1 calc R U . . .
C13 C 0.87582(14) 0.20189(10) 0.77197(7) 0.0245(4) Uani 1 1 d . . . . .
C14 C 0.90688(14) 0.18247(10) 0.82390(7) 0.0263(4) Uani 1 1 d . . . . .
H14A H 0.9632 0.1717 0.8273 0.032 Uiso 1 1 calc R U . . .
C15 C 0.85746(14) 0.17842(10) 0.87094(7) 0.0267(5) Uani 1 1 d . . . . .
C16 C 0.77618(15) 0.19945(11) 0.86436(8) 0.0309(5) Uani 1 1 d . . . . .
H16A H 0.7407 0.1979 0.8956 0.037 Uiso 1 1 calc R U . . .
C17 C 0.74631(15) 0.22253(12) 0.81335(8) 0.0310(5) Uani 1 1 d . . . . .
H17A H 0.6916 0.2390 0.8109 0.037 Uiso 1 1 calc R U . . .
C18 C 0.79454(14) 0.22230(10) 0.76542(7) 0.0258(5) Uani 1 1 d . . . . .
C19 C 0.98124(14) 0.15847(10) 0.94397(7) 0.0249(4) Uani 1 1 d . . . . .
C20 C 1.03524(14) 0.09884(10) 0.94775(7) 0.0268(5) Uani 1 1 d . . . . .
C21 C 1.11494(15) 0.10891(11) 0.96580(8) 0.0303(5) Uani 1 1 d . . . . .
H21A H 1.1501 0.0677 0.9687 0.036 Uiso 1 1 calc R U . . .
C22 C 1.14393(15) 0.17828(12) 0.97964(8) 0.0327(5) Uani 1 1 d . . . . .
C23 C 1.09176(16) 0.23729(11) 0.97418(8) 0.0328(5) Uani 1 1 d . . . . .
H23A H 1.1111 0.2850 0.9829 0.039 Uiso 1 1 calc R U . . .
C24 C 1.01176(16) 0.22894(11) 0.95631(8) 0.0305(5) Uani 1 1 d . . . . .
C25 C 1.00871(16) 0.02300(11) 0.92975(9) 0.0365(5) Uani 1 1 d . . . . .
H25A H 0.9579 0.0100 0.9487 0.044 Uiso 1 1 calc R U . . .
H25B H 1.0510 -0.0127 0.9395 0.044 Uiso 1 1 calc R U . . .
H25C H 1.0001 0.0225 0.8894 0.044 Uiso 1 1 calc R U . . .
C26 C 1.23008(18) 0.18802(15) 0.99965(11) 0.0515(7) Uani 1 1 d . . . . .
H26A H 1.2675 0.1646 0.9733 0.062 Uiso 1 1 calc R U . . .
H26B H 1.2361 0.1653 1.0364 0.062 Uiso 1 1 calc R U . . .
H26C H 1.2426 0.2405 1.0022 0.062 Uiso 1 1 calc R U . . .
C27 C 0.95881(18) 0.29669(12) 0.95205(11) 0.0466(7) Uani 1 1 d . . . . .
H27A H 0.9045 0.2827 0.9391 0.056 Uiso 1 1 calc R U . . .
H27B H 0.9545 0.3199 0.9887 0.056 Uiso 1 1 calc R U . . .
H27C H 0.9831 0.3313 0.9256 0.056 Uiso 1 1 calc R U . . .
C28 C 0.82771(14) 0.09875(11) 0.96189(8) 0.0280(5) Uani 1 1 d . . . . .
C29 C 0.81608(15) 0.11247(11) 1.01964(8) 0.0330(5) Uani 1 1 d . . . . .
C30 C 0.75141(16) 0.07948(14) 1.04754(9) 0.0427(6) Uani 1 1 d . . . . .
H30A H 0.7436 0.0903 1.0859 0.051 Uiso 1 1 calc R U . . .
C31 C 0.69831(17) 0.03181(14) 1.02172(10) 0.0459(6) Uani 1 1 d . . . . .
C32 C 0.71328(16) 0.01441(13) 0.96640(10) 0.0405(6) Uani 1 1 d . . . . .
H32A H 0.6796 -0.0208 0.9486 0.049 Uiso 1 1 calc R U . . .
C33 C 0.77577(15) 0.04665(11) 0.93629(8) 0.0322(5) Uani 1 1 d . . . . .
C34 C 0.87038(18) 0.16318(13) 1.05220(8) 0.0417(6) Uani 1 1 d . . . . .
H34A H 0.9264 0.1450 1.0508 0.050 Uiso 1 1 calc R U . . .
H34B H 0.8520 0.1651 1.0910 0.050 Uiso 1 1 calc R U . . .
H34C H 0.8680 0.2125 1.0360 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6258(2) -0.00020(18) 1.05199(13) 0.0658(9) Uani 1 1 d . . . . .
H35A H 0.5957 -0.0326 1.0268 0.079 Uiso 1 1 calc R U . . .
H35B H 0.6447 -0.0284 1.0843 0.079 Uiso 1 1 calc R U . . .
H35C H 0.5902 0.0396 1.0645 0.079 Uiso 1 1 calc R U . . .
C36 C 0.78689(17) 0.02114(13) 0.87657(9) 0.0409(6) Uani 1 1 d . . . . .
H36A H 0.8325 0.0476 0.8596 0.049 Uiso 1 1 calc R U . . .
H36B H 0.7982 -0.0316 0.8761 0.049 Uiso 1 1 calc R U . . .
H36C H 0.7371 0.0310 0.8554 0.049 Uiso 1 1 calc R U . . .
C37 C 0.7060(2) 0.38318(14) 0.73392(12) 0.0588(8) Uani 1 1 d . . . . .
H37A H 0.7411 0.3748 0.7663 0.071 Uiso 1 1 calc R U . . .
H37B H 0.7381 0.4047 0.7037 0.071 Uiso 1 1 calc R U . . .
H37C H 0.6620 0.4168 0.7442 0.071 Uiso 1 1 calc R U . . .
C38 C 0.66993(17) 0.31030(12) 0.71464(9) 0.0381(6) Uani 1 1 d . . . . .
H38A H 0.6378 0.2884 0.7458 0.046 Uiso 1 1 calc R U . . .
C39 C 0.61430(18) 0.32020(14) 0.66398(10) 0.0471(7) Uani 1 1 d . . . . .
H39A H 0.5923 0.2725 0.6528 0.057 Uiso 1 1 calc R U . . .
H39B H 0.5695 0.3533 0.6736 0.057 Uiso 1 1 calc R U . . .
H39C H 0.6456 0.3412 0.6331 0.057 Uiso 1 1 calc R U . . .
C40 C 0.75915(19) 0.10296(15) 0.65882(13) 0.0569(8) Uani 1 1 d . . . . .
H40A H 0.7991 0.1234 0.6328 0.068 Uiso 1 1 calc R U . . .
H40B H 0.7871 0.0849 0.6921 0.068 Uiso 1 1 calc R U . . .
H40C H 0.7301 0.0624 0.6409 0.068 Uiso 1 1 calc R U . . .
C41 C 0.69918(15) 0.16199(12) 0.67515(8) 0.0347(5) Uani 1 1 d . . . . .
H41A H 0.6689 0.1747 0.6404 0.042 Uiso 1 1 calc R U . . .
C42 C 0.63571(19) 0.13271(15) 0.71561(11) 0.0516(7) Uani 1 1 d . . . . .
H42A H 0.5978 0.1721 0.7254 0.062 Uiso 1 1 calc R U . . .
H42B H 0.6058 0.0924 0.6981 0.062 Uiso 1 1 calc R U . . .
H42C H 0.6627 0.1148 0.7493 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C18 1.8526(19) . ?
P1 C38 1.854(2) . ?
P1 C41 1.862(2) . ?
N1 C5 1.392(2) . ?
N1 C7 1.393(2) . ?
N1 C13 1.431(2) . ?
B1 C28 1.568(3) . ?
B1 C15 1.573(3) . ?
B1 C19 1.574(4) . ?
C1 C2 1.377(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.408(3) . ?
C6 C8 1.450(3) . ?
C7 C12 1.392(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.385(3) . ?
C13 C14 1.394(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.400(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.398(3) . ?
C19 C20 1.407(3) . ?
C19 C24 1.411(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.513(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.382(3) . ?
C22 C26 1.507(4) . ?
C23 C24 1.392(3) . ?
C24 C27 1.515(3) . ?
C28 C33 1.418(3) . ?
C28 C29 1.423(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.504(3) . ?
C30 C31 1.379(4) . ?
C31 C32 1.388(4) . ?
C31 C35 1.513(4) . ?
C32 C33 1.387(3) . ?
C33 C36 1.519(3) . ?
C37 C38 1.527(3) . ?
C38 C39 1.533(3) . ?
C40 C41 1.511(3) . ?
C41 C42 1.523(4) . ?

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
C18 P1 C38 101.69(9) . . ?
C18 P1 C41 102.30(9) . . ?
C38 P1 C41 102.85(11) . . ?
C5 N1 C7 108.27(16) . . ?
C5 N1 C13 125.30(16) . . ?
C7 N1 C13 126.12(16) . . ?
C28 B1 C15 116.3(2) . . ?
C28 B1 C19 124.69(17) . . ?
C15 B1 C19 119.02(18) . . ?
C2 C1 C6 118.8(2) . . ?
C1 C2 C3 121.1(2) . . ?
C4 C3 C2 121.6(2) . . ?
C3 C4 C5 117.3(2) . . ?
C4 C5 N1 128.92(18) . . ?
C4 C5 C6 122.00(19) . . ?
N1 C5 C6 109.03(17) . . ?
C1 C6 C5 119.22(19) . . ?
C1 C6 C8 133.8(2) . . ?
C5 C6 C8 106.84(17) . . ?
C12 C7 N1 128.68(19) . . ?
C12 C7 C8 122.00(19) . . ?
N1 C7 C8 109.29(17) . . ?
C9 C8 C7 119.44(19) . . ?
C9 C8 C6 134.0(2) . . ?
C7 C8 C6 106.46(17) . . ?
C10 C9 C8 119.1(2) . . ?
C9 C10 C11 120.5(2) . . ?
C12 C11 C10 122.1(2) . . ?
C11 C12 C7 116.9(2) . . ?
C14 C13 C18 121.30(18) . . ?
C14 C13 N1 117.47(19) . . ?
C18 C13 N1 121.23(16) . . ?
C13 C14 C15 121.7(2) . . ?
C14 C15 C16 116.80(17) . . ?
C14 C15 B1 121.1(2) . . ?
C16 C15 B1 121.87(18) . . ?
C17 C16 C15 121.44(19) . . ?
C16 C17 C18 121.8(2) . . ?
C13 C18 C17 116.80(17) . . ?
C13 C18 P1 120.78(14) . . ?
C17 C18 P1 122.42(17) . . ?
C20 C19 C24 117.7(2) . . ?
C20 C19 B1 119.86(18) . . ?
C24 C19 B1 122.39(19) . . ?
C21 C20 C19 120.83(19) . . ?
C21 C20 C25 118.74(19) . . ?
C19 C20 C25 120.4(2) . . ?
C22 C21 C20 121.1(2) . . ?
C23 C22 C21 118.1(2) . . ?
C23 C22 C26 121.5(2) . . ?
C21 C22 C26 120.4(2) . . ?
C22 C23 C24 122.1(2) . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 C27 118.4(2) . . ?
C19 C24 C27 121.6(2) . . ?
C33 C28 C29 117.4(2) . . ?
C33 C28 B1 121.49(17) . . ?
C29 C28 B1 120.89(19) . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 C34 117.91(19) . . ?
C28 C29 C34 122.4(2) . . ?
C31 C30 C29 122.6(2) . . ?
C30 C31 C32 117.5(2) . . ?
C30 C31 C35 121.7(2) . . ?
C32 C31 C35 120.8(3) . . ?
C33 C32 C31 122.3(2) . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 C36 116.9(2) . . ?
C28 C33 C36 122.8(2) . . ?
C37 C38 C39 111.73(19) . . ?
C37 C38 P1 108.9(2) . . ?
C39 C38 P1 109.02(16) . . ?
C40 C41 C42 111.3(2) . . ?
C40 C41 P1 110.32(19) . . ?
C42 C41 P1 116.86(16) . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.057



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

data_czmb
_database_code_depnum_ccdc_archive 'CCDC 1855529'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 B N'
_chemical_formula_weight         491.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.7787(2)
_cell_length_b                   8.2376(2)
_cell_length_c                   21.5820(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2920(10)
_cell_angle_gamma                90
_cell_volume                     2760.06(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6341
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.27

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25167
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6309
_reflns_number_gt                4598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+1.5046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6309
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.77260(12) 0.6099(3) 0.77055(9) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.53601(9) 0.7453(2) 0.59059(7) 0.0272(4) Uani 1 1 d . . . . .
C1 C 0.65520(12) 0.8891(3) 0.54960(9) 0.0315(5) Uani 1 1 d . . . . .
H1A H 0.6906 0.9045 0.5896 0.038 Uiso 1 1 calc R U . . .
C2 C 0.67995(13) 0.9460(3) 0.49526(10) 0.0378(5) Uani 1 1 d . . . . .
H2A H 0.7329 1.0027 0.4980 0.045 Uiso 1 1 calc R U . . .
C3 C 0.62818(14) 0.9214(3) 0.43645(10) 0.0378(5) Uani 1 1 d . . . . .
H3A H 0.6469 0.9604 0.3997 0.045 Uiso 1 1 calc R U . . .
C4 C 0.55083(14) 0.8418(3) 0.43072(9) 0.0347(5) Uani 1 1 d . . . . .
H4A H 0.5160 0.8265 0.3904 0.042 Uiso 1 1 calc R U . . .
C5 C 0.37394(13) 0.6429(3) 0.45762(10) 0.0376(5) Uani 1 1 d . . . . .
H5A H 0.3667 0.6558 0.4132 0.045 Uiso 1 1 calc R U . . .
C6 C 0.31118(14) 0.5670(3) 0.48425(11) 0.0453(6) Uani 1 1 d . . . . .
H6A H 0.2606 0.5274 0.4580 0.054 Uiso 1 1 calc R U . . .
C7 C 0.32155(14) 0.5480(3) 0.54935(12) 0.0430(6) Uani 1 1 d . . . . .
H7A H 0.2778 0.4948 0.5668 0.052 Uiso 1 1 calc R U . . .
C8 C 0.39396(12) 0.6048(3) 0.58919(10) 0.0349(5) Uani 1 1 d . . . . .
H8A H 0.4004 0.5921 0.6335 0.042 Uiso 1 1 calc R U . . .
C9 C 0.57720(11) 0.8090(3) 0.54376(8) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.52381(12) 0.7837(3) 0.48464(8) 0.0270(4) Uani 1 1 d . . . . .
C11 C 0.44796(12) 0.7005(3) 0.49639(9) 0.0276(4) Uani 1 1 d . . . . .
C12 C 0.45673(11) 0.6807(3) 0.56214(9) 0.0269(4) Uani 1 1 d . . . . .
C13 C 0.56868(11) 0.7525(3) 0.65619(8) 0.0259(4) Uani 1 1 d . . . . .
C18 C 0.52125(12) 0.8274(3) 0.69660(9) 0.0316(5) Uani 1 1 d . . . . .
H18A H 0.4667 0.8739 0.6804 0.038 Uiso 1 1 calc R U . . .
C17 C 0.55400(12) 0.8340(3) 0.76052(9) 0.0326(5) Uani 1 1 d . . . . .
H17A H 0.5214 0.8837 0.7883 0.039 Uiso 1 1 calc R U . . .
C16 C 0.63415(12) 0.7684(3) 0.78412(9) 0.0289(5) Uani 1 1 d . . . . .
H16A H 0.6564 0.7760 0.8279 0.035 Uiso 1 1 calc R U . . .
C15 C 0.68309(11) 0.6908(3) 0.74454(8) 0.0251(4) Uani 1 1 d . . . . .
C14 C 0.64809(11) 0.6837(3) 0.68006(8) 0.0262(4) Uani 1 1 d . . . . .
H14A H 0.6794 0.6307 0.6522 0.031 Uiso 1 1 calc R U . . .
C19 C 0.80688(10) 0.4788(3) 0.72824(8) 0.0233(4) Uani 1 1 d . . . . .
C20 C 0.76063(11) 0.3343(3) 0.71024(8) 0.0255(4) Uani 1 1 d . . . . .
C21 C 0.79221(12) 0.2221(3) 0.67205(9) 0.0313(5) Uani 1 1 d . . . . .
H21A H 0.7608 0.1248 0.6610 0.038 Uiso 1 1 calc R U . . .
C22 C 0.86790(13) 0.2476(3) 0.64959(9) 0.0347(5) Uani 1 1 d . . . . .
C23 C 0.91247(12) 0.3903(3) 0.66603(9) 0.0318(5) Uani 1 1 d . . . . .
H23A H 0.9638 0.4109 0.6501 0.038 Uiso 1 1 calc R U . . .
C24 C 0.88417(11) 0.5046(3) 0.70520(8) 0.0279(4) Uani 1 1 d . . . . .
C25 C 0.67660(12) 0.2955(3) 0.73146(10) 0.0331(5) Uani 1 1 d . . . . .
H25A H 0.6617 0.3840 0.7579 0.050 Uiso 1 1 calc R U . . .
H25B H 0.6309 0.2831 0.6945 0.050 Uiso 1 1 calc R U . . .
H25C H 0.6827 0.1942 0.7557 0.050 Uiso 1 1 calc R U . . .
C26 C 0.90039(18) 0.1238(4) 0.60790(14) 0.0623(8) Uani 1 1 d . . . . .
H26A H 0.8607 0.0314 0.6014 0.094 Uiso 1 1 calc R U . . .
H26B H 0.9039 0.1733 0.5672 0.094 Uiso 1 1 calc R U . . .
H26C H 0.9577 0.0863 0.6280 0.094 Uiso 1 1 calc R U . . .
C27 C 0.93549(14) 0.6592(3) 0.72005(12) 0.0437(6) Uani 1 1 d . . . . .
H27A H 0.9080 0.7274 0.7480 0.066 Uiso 1 1 calc R U . . .
H27B H 0.9942 0.6323 0.7409 0.066 Uiso 1 1 calc R U . . .
H27C H 0.9376 0.7181 0.6809 0.066 Uiso 1 1 calc R U . . .
C28 C 0.82308(10) 0.6626(2) 0.83763(8) 0.0228(4) Uani 1 1 d . . . . .
C29 C 0.84038(11) 0.8275(3) 0.85226(9) 0.0262(4) Uani 1 1 d . . . . .
C30 C 0.87759(11) 0.8727(3) 0.91316(9) 0.0300(5) Uani 1 1 d . . . . .
H30A H 0.8894 0.9842 0.9221 0.036 Uiso 1 1 calc R U . . .
C31 C 0.89798(12) 0.7601(3) 0.96131(9) 0.0322(5) Uani 1 1 d . . . . .
C32 C 0.88452(11) 0.5988(3) 0.94630(9) 0.0295(5) Uani 1 1 d . . . . .
H32A H 0.9007 0.5197 0.9782 0.035 Uiso 1 1 calc R U . . .
C33 C 0.84805(11) 0.5472(3) 0.88597(8) 0.0253(4) Uani 1 1 d . . . . .
C34 C 0.82268(14) 0.9599(3) 0.80365(10) 0.0371(5) Uani 1 1 d . . . . .
H34A H 0.7966 0.9128 0.7630 0.056 Uiso 1 1 calc R U . . .
H34B H 0.7831 1.0394 0.8166 0.056 Uiso 1 1 calc R U . . .
H34C H 0.8768 1.0138 0.7997 0.056 Uiso 1 1 calc R U . . .
C35 C 0.93231(18) 0.8122(4) 1.02805(11) 0.0543(7) Uani 1 1 d . . . . .
H35A H 0.9377 0.9307 1.0297 0.081 Uiso 1 1 calc R U . . .
H35B H 0.8926 0.7769 1.0555 0.081 Uiso 1 1 calc R U . . .
H35C H 0.9890 0.7629 1.0423 0.081 Uiso 1 1 calc R U . . .
C36 C 0.83403(16) 0.3679(3) 0.87533(10) 0.0402(5) Uani 1 1 d . . . . .
H36A H 0.8082 0.3484 0.8312 0.060 Uiso 1 1 calc R U . . .
H36B H 0.8894 0.3112 0.8852 0.060 Uiso 1 1 calc R U . . .
H36C H 0.7954 0.3273 0.9027 0.060 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
B1 C19 1.571(3) . ?
B1 C15 1.572(3) . ?
B1 C28 1.583(3) . ?
N1 C12 1.397(2) . ?
N1 C9 1.398(2) . ?
N1 C13 1.419(2) . ?
C1 C2 1.383(3) . ?
C1 C9 1.382(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.396(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.371(3) . ?
C3 H3A 0.9500 . ?
C4 C10 1.393(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(3) . ?
C5 C11 1.393(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7A 0.9500 . ?
C8 C12 1.386(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.413(2) . ?
C10 C11 1.440(3) . ?
C11 C12 1.410(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.391(3) . ?
C18 C17 1.385(3) . ?
C18 H18A 0.9500 . ?
C17 C16 1.386(3) . ?
C17 H17A 0.9500 . ?
C16 C15 1.403(3) . ?
C16 H16A 0.9500 . ?
C15 C14 1.404(2) . ?
C14 H14A 0.9500 . ?
C19 C24 1.413(2) . ?
C19 C20 1.414(3) . ?
C20 C21 1.389(3) . ?
C20 C25 1.512(3) . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(3) . ?
C22 C26 1.509(3) . ?
C23 C24 1.391(3) . ?
C23 H23A 0.9500 . ?
C24 C27 1.512(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.410(3) . ?
C28 C33 1.414(3) . ?
C29 C30 1.391(3) . ?
C29 C34 1.505(3) . ?
C30 C31 1.387(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.375(3) . ?
C31 C35 1.508(3) . ?
C32 C33 1.393(3) . ?
C32 H32A 0.9500 . ?
C33 C36 1.505(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C19 B1 C15 117.68(15) . . ?
C19 B1 C28 123.41(15) . . ?
C15 B1 C28 118.90(17) . . ?
C12 N1 C9 108.71(14) . . ?
C12 N1 C13 126.28(16) . . ?
C9 N1 C13 124.96(15) . . ?
C2 C1 C9 117.81(18) . . ?
C2 C1 H1A 121.1 . . ?
C9 C1 H1A 121.1 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 121.20(19) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C10 119.28(18) . . ?
C3 C4 H4A 120.4 . . ?
C10 C4 H4A 120.4 . . ?
C6 C5 C11 119.4(2) . . ?
C6 C5 H5A 120.3 . . ?
C11 C5 H5A 120.3 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C12 117.6(2) . . ?
C7 C8 H8A 121.2 . . ?
C12 C8 H8A 121.2 . . ?
C1 C9 N1 129.40(17) . . ?
C1 C9 C10 122.01(18) . . ?
N1 C9 C10 108.56(16) . . ?
C4 C10 C9 118.78(18) . . ?
C4 C10 C11 134.28(18) . . ?
C9 C10 C11 106.93(16) . . ?
C5 C11 C12 119.07(19) . . ?
C5 C11 C10 133.65(19) . . ?
C12 C11 C10 107.28(16) . . ?
C8 C12 N1 129.66(17) . . ?
C8 C12 C11 121.82(18) . . ?
N1 C12 C11 108.51(17) . . ?
C14 C13 C18 119.98(16) . . ?
C14 C13 N1 119.77(17) . . ?
C18 C13 N1 120.25(16) . . ?
C17 C18 C13 119.67(17) . . ?
C17 C18 H18A 120.2 . . ?
C13 C18 H18A 120.2 . . ?
C16 C17 C18 120.29(18) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C16 C15 121.26(17) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C14 C15 C16 117.43(16) . . ?
C14 C15 B1 120.36(17) . . ?
C16 C15 B1 122.18(16) . . ?
C13 C14 C15 121.34(17) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C24 C19 C20 117.75(17) . . ?
C24 C19 B1 120.63(18) . . ?
C20 C19 B1 121.59(16) . . ?
C21 C20 C19 120.08(17) . . ?
C21 C20 C25 117.75(19) . . ?
C19 C20 C25 122.17(18) . . ?
C22 C21 C20 122.0(2) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C23 C22 C21 118.08(19) . . ?
C23 C22 C26 121.1(2) . . ?
C21 C22 C26 120.9(2) . . ?
C22 C23 C24 121.82(18) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C19 120.19(19) . . ?
C23 C24 C27 118.73(18) . . ?
C19 C24 C27 121.02(18) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.71(16) . . ?
C29 C28 B1 120.96(17) . . ?
C33 C28 B1 121.23(18) . . ?
C30 C29 C28 120.09(18) . . ?
C30 C29 C34 117.34(19) . . ?
C28 C29 C34 122.54(17) . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C32 C31 C30 117.65(18) . . ?
C32 C31 C35 121.0(2) . . ?
C30 C31 C35 121.4(2) . . ?
C31 C32 C33 122.43(19) . . ?
C31 C32 H32A 118.8 . . ?
C33 C32 H32A 118.8 . . ?
C32 C33 C28 119.90(19) . . ?
C32 C33 C36 117.85(18) . . ?
C28 C33 C36 122.22(17) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.055



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

data_CzmBPiO
_database_code_depnum_ccdc_archive 'CCDC 1855528'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H50 B N2 O P'
_chemical_formula_weight         664.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.76940(10)
_cell_length_b                   26.1702(3)
_cell_length_c                   17.0409(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5961(8)
_cell_angle_gamma                90
_cell_volume                     3892.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8603
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.02

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38927
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9601
_reflns_number_gt                6603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1066P)²+2.8194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9601
_refine_ls_number_parameters     443
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.11375(8) 0.30481(2) 0.25726(4) 0.03337(18) Uani 1 1 d . . . . .
O1 O 0.0743(2) 0.34345(7) 0.19517(11) 0.0476(5) Uani 1 1 d . . . . .
N1 N 0.1841(3) 0.27260(8) 0.08287(12) 0.0400(5) Uani 1 1 d . . . . .
N2 N 0.0726(4) 0.47018(14) 0.8633(2) 0.0822(10) Uani 1 1 d . . . . .
B1 B 0.3498(3) 0.09433(9) 0.14686(15) 0.0257(5) Uani 1 1 d . . . . .
C1 C -0.0463(5) 0.33881(14) -0.06744(18) 0.0645(10) Uani 1 1 d . . . . .
H1A H -0.0356 0.3666 -0.1024 0.077 Uiso 1 1 calc R U . . .
C2 C -0.1837(5) 0.31348(16) -0.06711(18) 0.0708(12) Uani 1 1 d . . . . .
H2A H -0.2670 0.3242 -0.1032 0.085 Uiso 1 1 calc R U . . .
C3 C -0.2073(4) 0.27270(17) -0.0164(2) 0.0711(11) Uani 1 1 d . . . . .
H3A H -0.3044 0.2564 -0.0184 0.085 Uiso 1 1 calc R U . . .
C4 C -0.0855(4) 0.25614(13) 0.03754(17) 0.0550(8) Uani 1 1 d . . . . .
H4A H -0.0973 0.2285 0.0726 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0494(4) 0.28140(11) 0.03723(15) 0.0460(7) Uani 1 1 d . . . . .
C6 C 0.0772(4) 0.32282(11) -0.01510(15) 0.0499(8) Uani 1 1 d . U . . .
C7 C 0.2973(4) 0.30653(9) 0.06036(15) 0.0443(7) Uani 1 1 d . . . . .
C8 C 0.2317(4) 0.33787(10) 0.00008(17) 0.0502(7) Uani 1 1 d . U . . .
C9 C 0.3254(5) 0.37484(11) -0.03358(18) 0.0630(10) Uani 1 1 d . . . . .
H9A H 0.2848 0.3969 -0.0747 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4773(6) 0.37724(14) -0.0041(2) 0.0734(11) Uani 1 1 d . . . . .
H10A H 0.5416 0.4016 -0.0258 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5391(5) 0.34619(13) 0.0546(2) 0.0671(10) Uani 1 1 d . . . . .
H11A H 0.6446 0.3494 0.0728 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4495(4) 0.30963(11) 0.08855(19) 0.0518(8) Uani 1 1 d . . . . .
H12A H 0.4921 0.2878 0.1295 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2077(3) 0.23428(8) 0.14285(13) 0.0296(5) Uani 1 1 d . . . . .
C14 C 0.2587(3) 0.18707(8) 0.12025(13) 0.0294(5) Uani 1 1 d . . . . .
H14A H 0.2753 0.1817 0.0666 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2868(3) 0.14695(8) 0.17374(12) 0.0277(5) Uani 1 1 d . . . . .
C16 C 0.2548(3) 0.15590(9) 0.25133(13) 0.0349(6) Uani 1 1 d . . . . .
H16A H 0.2712 0.1294 0.2893 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1998(3) 0.20257(9) 0.27387(14) 0.0350(5) Uani 1 1 d . . . . .
H17A H 0.1769 0.2071 0.3268 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1768(3) 0.24340(8) 0.22073(13) 0.0297(5) Uani 1 1 d . . . . .
C19 C 0.3065(2) 0.07721(8) 0.05915(13) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.1510(2) 0.07142(8) 0.02941(13) 0.0265(5) Uani 1 1 d . . . . .
C21 C 0.1144(3) 0.05505(8) -0.04788(13) 0.0280(5) Uani 1 1 d . . . . .
H21A H 0.0097 0.0501 -0.0663 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2245(3) 0.04577(8) -0.09870(13) 0.0278(5) Uani 1 1 d . . . . .
C23 C 0.3768(3) 0.05287(9) -0.06997(13) 0.0281(5) Uani 1 1 d . . . . .
H23A H 0.4544 0.0473 -0.1042 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4190(2) 0.06796(8) 0.00750(13) 0.0262(5) Uani 1 1 d . . . . .
C25 C 0.0207(3) 0.08177(10) 0.07908(15) 0.0369(6) Uani 1 1 d . . . . .
H25A H 0.0622 0.0929 0.1318 0.055 Uiso 1 1 calc R U . . .
H25B H -0.0453 0.1086 0.0542 0.055 Uiso 1 1 calc R U . . .
H25C H -0.0392 0.0505 0.0835 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1828(3) 0.02935(10) -0.18256(14) 0.0381(6) Uani 1 1 d . . . . .
H26A H 0.2763 0.0247 -0.2089 0.057 Uiso 1 1 calc R U . . .
H26B H 0.1263 -0.0030 -0.1832 0.057 Uiso 1 1 calc R U . . .
H26C H 0.1186 0.0556 -0.2103 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5876(3) 0.07655(10) 0.03238(15) 0.0342(5) Uani 1 1 d . . . . .
H27A H 0.6011 0.0870 0.0879 0.051 Uiso 1 1 calc R U . . .
H27B H 0.6442 0.0448 0.0257 0.051 Uiso 1 1 calc R U . . .
H27C H 0.6267 0.1034 -0.0003 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4484(2) 0.06263(8) 0.21171(13) 0.0259(5) Uani 1 1 d . . . . .
C29 C 0.4026(3) 0.01363(9) 0.23418(14) 0.0294(5) Uani 1 1 d . . . . .
C30 C 0.4792(3) -0.01044(10) 0.29963(15) 0.0369(6) Uani 1 1 d . . . . .
H30A H 0.4454 -0.0431 0.3149 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6036(3) 0.01218(10) 0.34304(15) 0.0367(6) Uani 1 1 d . . . . .
C32 C 0.6534(3) 0.05887(10) 0.31850(14) 0.0352(5) Uani 1 1 d . . . . .
H32A H 0.7418 0.0739 0.3459 0.042 Uiso 1 1 calc R U . . .
C33 C 0.5779(3) 0.08466(8) 0.25456(13) 0.0304(5) Uani 1 1 d . . . . .
C34 C 0.2674(3) -0.01343(10) 0.19129(17) 0.0416(6) Uani 1 1 d . . . . .
H34A H 0.2247 0.0076 0.1469 0.062 Uiso 1 1 calc R U . . .
H34B H 0.3006 -0.0464 0.1716 0.062 Uiso 1 1 calc R U . . .
H34C H 0.1889 -0.0191 0.2275 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6835(4) -0.01454(14) 0.41392(19) 0.0606(9) Uani 1 1 d . . . . .
H35A H 0.6320 -0.0471 0.4222 0.091 Uiso 1 1 calc R U . . .
H35B H 0.7905 -0.0210 0.4050 0.091 Uiso 1 1 calc R U . . .
H35C H 0.6799 0.0071 0.4606 0.091 Uiso 1 1 calc R U . . .
C36 C 0.6422(3) 0.13535(10) 0.23172(17) 0.0484(7) Uani 1 1 d . . . . .
H36A H 0.5787 0.1493 0.1862 0.073 Uiso 1 1 calc R U . . .
H36B H 0.6425 0.1592 0.2761 0.073 Uiso 1 1 calc R U . . .
H36C H 0.7472 0.1306 0.2180 0.073 Uiso 1 1 calc R U . . .
C37 C 0.4066(4) 0.34189(14) 0.2860(2) 0.0597(8) Uani 1 1 d . . . . .
H37A H 0.3740 0.3635 0.2404 0.089 Uiso 1 1 calc R U . . .
H37B H 0.4800 0.3607 0.3223 0.089 Uiso 1 1 calc R U . . .
H37C H 0.4553 0.3108 0.2681 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2674(3) 0.32737(10) 0.32837(15) 0.0407(6) Uani 1 1 d . . . . .
H38A H 0.2295 0.3600 0.3500 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3140(4) 0.29384(14) 0.39950(17) 0.0605(9) Uani 1 1 d . . . . .
H39A H 0.2230 0.2850 0.4258 0.091 Uiso 1 1 calc R U . . .
H39B H 0.3621 0.2625 0.3822 0.091 Uiso 1 1 calc R U . . .
H39C H 0.3869 0.3124 0.4364 0.091 Uiso 1 1 calc R U . . .
C40 C -0.1784(4) 0.26777(13) 0.2544(2) 0.0592(8) Uani 1 1 d . . . . .
H40A H -0.1422 0.2373 0.2283 0.089 Uiso 1 1 calc R U . . .
H40B H -0.2651 0.2585 0.2837 0.089 Uiso 1 1 calc R U . . .
H40C H -0.2111 0.2936 0.2147 0.089 Uiso 1 1 calc R U . . .
C41 C -0.0489(3) 0.28921(10) 0.31126(17) 0.0404(6) Uani 1 1 d . . . . .
H41A H -0.0168 0.2626 0.3517 0.049 Uiso 1 1 calc R U . . .
C42 C -0.1015(4) 0.33694(12) 0.3533(2) 0.0619(9) Uani 1 1 d . . . . .
H42A H -0.0167 0.3500 0.3894 0.093 Uiso 1 1 calc R U . . .
H42B H -0.1337 0.3632 0.3141 0.093 Uiso 1 1 calc R U . . .
H42C H -0.1878 0.3281 0.3832 0.093 Uiso 1 1 calc R U . . .
C43 C 0.0804(4) 0.51171(14) 0.8817(2) 0.0600(9) Uani 1 1 d . . . . .
C44 C 0.0899(5) 0.56444(14) 0.9056(3) 0.0864(13) Uani 1 1 d . . . . .
H44A H 0.0419 0.5687 0.9547 0.130 Uiso 1 1 calc R U . . .
H44B H 0.0367 0.5858 0.8643 0.130 Uiso 1 1 calc R U . . .
H44C H 0.1978 0.5747 0.9139 0.130 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4800(19) . ?
P1 C41 1.818(3) . ?
P1 C38 1.820(3) . ?
P1 C18 1.828(2) . ?
N1 C5 1.369(3) . ?
N1 C7 1.412(4) . ?
N1 C13 1.433(3) . ?
N2 C43 1.131(5) . ?
B1 C15 1.569(3) . ?
B1 C19 1.571(3) . ?
B1 C28 1.572(3) . ?
C1 C2 1.375(6) . ?
C1 C6 1.399(4) . ?
C2 C3 1.401(6) . ?
C3 C4 1.408(4) . ?
C4 C5 1.355(5) . ?
C5 C6 1.440(4) . ?
C6 C8 1.410(5) . ?
C7 C12 1.377(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.426(5) . ?
C9 C10 1.378(6) . ?
C10 C11 1.361(6) . ?
C11 C12 1.398(4) . ?
C13 C14 1.382(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.403(3) . ?
C19 C24 1.405(3) . ?
C19 C20 1.416(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.511(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.389(3) . ?
C22 C26 1.503(3) . ?
C23 C24 1.393(3) . ?
C24 C27 1.515(3) . ?
C28 C29 1.408(3) . ?
C28 C33 1.411(3) . ?
C29 C30 1.395(3) . ?
C29 C34 1.508(3) . ?
C30 C31 1.390(4) . ?
C31 C32 1.376(4) . ?
C31 C35 1.508(3) . ?
C32 C33 1.393(3) . ?
C33 C36 1.507(3) . ?
C37 C38 1.526(4) . ?
C38 C39 1.520(4) . ?
C40 C41 1.526(4) . ?
C41 C42 1.533(4) . ?
C43 C44 1.439(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C41 112.02(13) . . ?
O1 P1 C38 111.14(12) . . ?
C41 P1 C38 107.59(13) . . ?
O1 P1 C18 114.49(11) . . ?
C41 P1 C18 104.67(11) . . ?
C38 P1 C18 106.44(12) . . ?
C5 N1 C7 109.3(2) . . ?
C5 N1 C13 125.4(2) . . ?
C7 N1 C13 125.3(2) . . ?
C15 B1 C19 117.96(18) . . ?
C15 B1 C28 116.31(19) . . ?
C19 B1 C28 125.71(19) . . ?
C2 C1 C6 118.5(3) . . ?
C1 C2 C3 123.5(3) . . ?
C2 C3 C4 119.3(4) . . ?
C5 C4 C3 117.0(3) . . ?
C4 C5 N1 128.4(3) . . ?
C4 C5 C6 124.8(3) . . ?
N1 C5 C6 106.8(3) . . ?
C1 C6 C8 134.8(3) . . ?
C1 C6 C5 116.9(3) . . ?
C8 C6 C5 108.3(2) . . ?
C12 C7 C8 122.6(3) . . ?
C12 C7 N1 128.7(2) . . ?
C8 C7 N1 108.6(3) . . ?
C7 C8 C6 106.9(3) . . ?
C7 C8 C9 118.9(3) . . ?
C6 C8 C9 134.2(3) . . ?
C10 C9 C8 117.3(3) . . ?
C11 C10 C9 122.8(4) . . ?
C10 C11 C12 120.9(4) . . ?
C7 C12 C11 117.5(3) . . ?
C14 C13 C18 121.0(2) . . ?
C14 C13 N1 117.1(2) . . ?
C18 C13 N1 121.9(2) . . ?
C13 C14 C15 122.1(2) . . ?
C14 C15 C16 116.9(2) . . ?
C14 C15 B1 120.9(2) . . ?
C16 C15 B1 122.17(19) . . ?
C17 C16 C15 121.3(2) . . ?
C16 C17 C18 121.7(2) . . ?
C13 C18 C17 116.9(2) . . ?
C13 C18 P1 124.42(17) . . ?
C17 C18 P1 118.62(17) . . ?
C24 C19 C20 117.89(19) . . ?
C24 C19 B1 121.72(18) . . ?
C20 C19 B1 120.4(2) . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 C25 117.92(19) . . ?
C19 C20 C25 122.3(2) . . ?
C22 C21 C20 122.5(2) . . ?
C21 C22 C23 117.6(2) . . ?
C21 C22 C26 121.8(2) . . ?
C23 C22 C26 120.6(2) . . ?
C22 C23 C24 122.0(2) . . ?
C23 C24 C19 120.30(19) . . ?
C23 C24 C27 118.0(2) . . ?
C19 C24 C27 121.65(19) . . ?
C29 C28 C33 117.88(19) . . ?
C29 C28 B1 121.33(19) . . ?
C33 C28 B1 120.51(19) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 C34 118.0(2) . . ?
C28 C29 C34 121.8(2) . . ?
C31 C30 C29 121.7(2) . . ?
C32 C31 C30 118.2(2) . . ?
C32 C31 C35 121.2(2) . . ?
C30 C31 C35 120.5(2) . . ?
C31 C32 C33 121.8(2) . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 C36 117.8(2) . . ?
C28 C33 C36 121.9(2) . . ?
C39 C38 C37 110.8(3) . . ?
C39 C38 P1 117.9(2) . . ?
C37 C38 P1 109.9(2) . . ?
C40 C41 C42 110.9(3) . . ?
C40 C41 P1 109.5(2) . . ?
C42 C41 P1 109.9(2) . . ?
N2 C43 C44 179.7(5) . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.065



_exptl_crystal_preparation       Luminescent
