# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1054676'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18T10:53:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C21 H21 B0.5 N1.5 P S0.5)'
_chemical_formula_sum            'C42 H42 B N3 P2 S'
_chemical_formula_weight         693.6
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n c 2'
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_Int_Tables_number      30
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.3423(10)
_cell_length_b                   15.9070(9)
_cell_length_c                   15.6840(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4077.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2008/1 (Bruker,2008) was used for absorption correction.
        wR2(int) was 0.1028 before and 0.0778 after correction.
        The Ratio of minimum to maximum transmission is 0.8886.
        The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_T_max  0.7459

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_number            63445
_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       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             7460
_reflns_number_gt                6943
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          SQUEEZE
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.023 190 37 ' '
2 0.500 0.500 -0.047 199 35 ' '
3 0.500 0.000 0.453 199 35 ' '
4 0.000 0.500 0.477 190 37 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
;
_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)+(0.0545P)²+0.4407P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7460
_refine_ls_number_parameters     451
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
B2 B 0 0 0.4777(2) 0.0183(8) Uani 1 d . .
C22 C 0.12204(13) -0.09871(13) 0.48082(14) 0.0171(5) Uani 1 d . .
C27 C 0.10029(13) -0.18248(13) 0.46168(15) 0.0197(5) Uani 1 d . .
C26 C 0.15796(13) -0.23398(14) 0.42301(16) 0.0235(5) Uani 1 d . .
H26 H 0.1437 -0.2905 0.4102 0.028 Uiso 1 calc . .
C25 C 0.23606(14) -0.20532(14) 0.40240(15) 0.0241(5) Uani 1 d . .
C24 C 0.25428(13) -0.12215(14) 0.41938(16) 0.0257(5) Uani 1 d . .
H24 H 0.3073 -0.1018 0.4057 0.031 Uiso 1 calc . .
C23 C 0.19790(13) -0.06677(13) 0.45584(15) 0.0209(5) Uani 1 d . .
C30 C 0.01570(14) -0.21456(15) 0.47940(18) 0.0286(6) Uani 1 d . .
H30A H 0.0085 -0.2218 0.541 0.043 Uiso 1 calc . .
H30B H 0.008 -0.2687 0.4508 0.043 Uiso 1 calc . .
H30C H -0.0246 -0.1741 0.458 0.043 Uiso 1 calc . .
C29 C 0.29764(15) -0.26156(16) 0.35870(18) 0.0336(6) Uani 1 d . .
H29A H 0.3445 -0.2707 0.3965 0.05 Uiso 1 calc . .
H29B H 0.3163 -0.2348 0.3059 0.05 Uiso 1 calc . .
H29C H 0.2721 -0.3157 0.3453 0.05 Uiso 1 calc . .
C28 C 0.21963(15) 0.02503(15) 0.46229(17) 0.0291(6) Uani 1 d . .
H28A H 0.1694 0.0586 0.4644 0.044 Uiso 1 calc . .
H28B H 0.252 0.0415 0.4124 0.044 Uiso 1 calc . .
H28C H 0.2516 0.0347 0.5142 0.044 Uiso 1 calc . .
C31 C 0.08069(12) -0.15423(13) 0.67162(14) 0.0166(4) Uani 1 d . .
C32 C 0.01754(13) -0.18605(13) 0.72204(15) 0.0183(5) Uani 1 d . .
H32 H -0.0265 -0.1506 0.7385 0.022 Uiso 1 calc . .
C33 C 0.01880(14) -0.26912(14) 0.74810(16) 0.0229(5) Uani 1 d . .
H33 H -0.0252 -0.2906 0.7811 0.027 Uiso 1 calc . .
C34 C 0.08319(14) -0.32136(14) 0.72685(16) 0.0235(5) Uani 1 d . .
H34 H 0.0839 -0.378 0.746 0.028 Uiso 1 calc . .
C35 C 0.14683(14) -0.29057(13) 0.67728(15) 0.0209(5) Uani 1 d . .
H35 H 0.1911 -0.3263 0.6621 0.025 Uiso 1 calc . .
C36 C 0.14584(12) -0.20702(12) 0.64970(14) 0.0174(5) Uani 1 d . .
H36 H 0.1896 -0.186 0.616 0.021 Uiso 1 calc . .
C37 C 0.16738(13) 0.00483(13) 0.66582(15) 0.0180(5) Uani 1 d . .
C42 C 0.17440(13) 0.09011(13) 0.64741(16) 0.0227(5) Uani 1 d . .
H42 H 0.1317 0.1182 0.6177 0.027 Uiso 1 calc . .
C41 C 0.24325(16) 0.13396(16) 0.67221(19) 0.0351(6) Uani 1 d . .
H41 H 0.2484 0.1919 0.6585 0.042 Uiso 1 calc . .
C40 C 0.30536(15) 0.09341(17) 0.71734(19) 0.0364(7) Uani 1 d . .
H40 H 0.3527 0.1238 0.7343 0.044 Uiso 1 calc . .
C39 C 0.29816(14) 0.00959(16) 0.73736(17) 0.0297(6) Uani 1 d . .
H39 H 0.3403 -0.0179 0.7684 0.036 Uiso 1 calc . .
C38 C 0.22937(13) -0.03476(14) 0.71220(15) 0.0216(5) Uani 1 d . .
H38 H 0.2243 -0.0925 0.7266 0.026 Uiso 1 calc . .
N3 N 0.06398(10) -0.04638(10) 0.52750(12) 0.0162(4) Uani 1 d . .
N4 N 0 0 0.67593(17) 0.0181(6) Uani 1 d . .
P2 P 0.07423(3) -0.04720(3) 0.63310(4) 0.01384(12) Uani 1 d . .
S2 S 0 0 0.36600(5) 0.02528(19) Uani 1 d . .
B1 B 0.5 0 -0.0487(2) 0.0162(7) Uani 1 d . .
C1 C 0.38063(12) 0.10414(13) -0.04306(14) 0.0170(4) Uani 1 d . .
C2 C 0.30406(14) 0.06615(13) -0.05260(15) 0.0213(5) Uani 1 d . .
C3 C 0.23964(13) 0.11441(14) -0.08410(16) 0.0238(5) Uani 1 d . .
H3 H 0.1874 0.0891 -0.0908 0.029 Uiso 1 calc . .
C4 C 0.24966(14) 0.19863(14) -0.10608(16) 0.0249(5) Uani 1 d . .
C5 C 0.32758(14) 0.23264(13) -0.10020(15) 0.0232(5) Uani 1 d . .
H5 H 0.3358 0.2895 -0.1167 0.028 Uiso 1 calc . .
C6 C 0.39395(13) 0.18638(13) -0.07106(14) 0.0190(5) Uani 1 d . .
C7 C 0.29061(14) -0.02499(14) -0.03226(16) 0.0240(5) Uani 1 d . .
H7A H 0.3335 -0.0588 -0.0593 0.036 Uiso 1 calc . .
H7B H 0.237 -0.0426 -0.0539 0.036 Uiso 1 calc . .
H7C H 0.2925 -0.0331 0.0296 0.036 Uiso 1 calc . .
C8 C 0.17805(14) 0.24940(18) -0.1382(2) 0.0342(6) Uani 1 d . .
H8A H 0.189 0.2682 -0.1966 0.051 Uiso 1 calc . .
H8B H 0.17 0.2984 -0.1013 0.051 Uiso 1 calc . .
H8C H 0.1286 0.2145 -0.1376 0.051 Uiso 1 calc . .
C9 C 0.47803(14) 0.22640(14) -0.07319(17) 0.0260(5) Uani 1 d . .
H9A H 0.4867 0.2588 -0.0208 0.039 Uiso 1 calc . .
H9B H 0.482 0.2639 -0.1226 0.039 Uiso 1 calc . .
H9C H 0.5198 0.1824 -0.0775 0.039 Uiso 1 calc . .
C10 C 0.34705(14) 0.07482(13) 0.15018(15) 0.0223(5) Uani 1 d . .
C11 C 0.32377(16) 0.00816(15) 0.20384(16) 0.0279(6) Uani 1 d . .
H11 H 0.3627 -0.0331 0.2202 0.033 Uiso 1 calc . .
C12 C 0.24379(17) 0.00298(16) 0.23269(17) 0.0344(6) Uani 1 d . .
H12 H 0.2279 -0.0427 0.2681 0.041 Uiso 1 calc . .
C13 C 0.18699(16) 0.06310(16) 0.21073(18) 0.0332(6) Uani 1 d . .
H13 H 0.1324 0.0591 0.2311 0.04 Uiso 1 calc . .
C14 C 0.20975(15) 0.12944(15) 0.15876(16) 0.0296(6) Uani 1 d . .
H14 H 0.1706 0.1711 0.1437 0.035 Uiso 1 calc . .
C15 C 0.28957(13) 0.13557(13) 0.12842(16) 0.0238(5) Uani 1 d . .
H15 H 0.3048 0.1813 0.0928 0.029 Uiso 1 calc . .
C16 C 0.49923(12) 0.17097(13) 0.12909(15) 0.0198(5) Uani 1 d . .
C17 C 0.57783(13) 0.17989(14) 0.09563(16) 0.0250(5) Uani 1 d . .
H17 H 0.6008 0.1364 0.0618 0.03 Uiso 1 calc . .
C18 C 0.62244(13) 0.25213(13) 0.11176(17) 0.0291(6) Uani 1 d . .
H18 H 0.676 0.2579 0.0889 0.035 Uiso 1 calc . .
C19 C 0.58967(14) 0.31585(15) 0.16076(18) 0.0345(7) Uani 1 d . .
H19 H 0.6197 0.3662 0.1696 0.041 Uiso 1 calc . .
C20 C 0.51281(15) 0.30626(16) 0.19714(19) 0.0359(7) Uani 1 d . .
H20 H 0.4913 0.3491 0.2329 0.043 Uiso 1 calc . .
C21 C 0.46690(14) 0.23374(14) 0.18131(17) 0.0267(5) Uani 1 d . .
H21 H 0.4142 0.2273 0.2059 0.032 Uiso 1 calc . .
N1 N 0.44487(10) 0.05684(10) 0.00144(12) 0.0152(4) Uani 1 d . .
N2 N 0.5 0 0.15029(17) 0.0242(6) Uani 1 d . .
P1 P 0.44911(3) 0.07234(3) 0.10623(4) 0.01763(13) Uani 1 d . .
S1 S 0.5 0 -0.16011(5) 0.01704(17) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
B2 N3 1.500(3) 2 ?
B2 N3 1.500(3) . ?
B2 S2 1.751(4) . ?
C22 C27 1.411(3) . ?
C22 C23 1.396(3) . ?
C22 N3 1.459(3) . ?
C27 C26 1.388(3) . ?
C27 C30 1.500(3) . ?
C26 C25 1.393(3) . ?
C25 C24 1.382(3) . ?
C25 C29 1.511(3) . ?
C24 C23 1.397(3) . ?
C23 C28 1.506(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.399(3) . ?
C31 P2 1.810(2) . ?
C32 C33 1.383(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.398(3) . ?
C37 C42 1.392(3) . ?
C37 C38 1.397(3) . ?
C37 P2 1.807(2) . ?
C42 C41 1.380(3) . ?
C41 C40 1.395(4) . ?
C40 C39 1.375(4) . ?
C39 C38 1.385(3) . ?
N3 P2 1.665(2) . ?
N4 P2 1.5769(12) . ?
N4 P2 1.5770(12) 2 ?
B1 N1 1.499(3) . ?
B1 N1 1.499(3) 2_655 ?
B1 S1 1.748(4) . ?
C1 C2 1.398(3) . ?
C1 C6 1.397(3) . ?
C1 N1 1.468(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.387(3) . ?
C4 C8 1.509(3) . ?
C5 C6 1.388(3) . ?
C6 C9 1.515(3) . ?
C10 C11 1.406(3) . ?
C10 C15 1.390(3) . ?
C10 P1 1.805(2) . ?
C11 C12 1.386(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.392(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.395(3) . ?
C16 P1 1.806(2) . ?
C17 C18 1.384(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.388(4) . ?
C20 C21 1.398(3) . ?
N1 P1 1.663(2) . ?
N2 P1 1.5790(13) . ?
N2 P1 1.5790(13) 2_655 ?

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
N3 B2 N3 117.2(3) 2 . ?
N3 B2 S2 121.42(14) . . ?
N3 B2 S2 121.42(14) 2 . ?
C27 C22 N3 118.79(18) . . ?
C23 C22 C27 120.50(19) . . ?
C23 C22 N3 120.71(18) . . ?
C22 C27 C30 120.93(19) . . ?
C26 C27 C22 118.6(2) . . ?
C26 C27 C30 120.4(2) . . ?
C27 C26 C25 122.0(2) . . ?
C26 C25 C29 121.4(2) . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 C29 120.7(2) . . ?
C25 C24 C23 122.7(2) . . ?
C22 C23 C24 118.1(2) . . ?
C22 C23 C28 122.92(19) . . ?
C24 C23 C28 118.9(2) . . ?
C32 C31 C36 118.98(19) . . ?
C32 C31 P2 119.17(15) . . ?
C36 C31 P2 121.81(16) . . ?
C33 C32 C31 120.2(2) . . ?
C34 C33 C32 121.0(2) . . ?
C33 C34 C35 119.6(2) . . ?
C34 C35 C36 120.0(2) . . ?
C35 C36 C31 120.2(2) . . ?
C42 C37 C38 119.2(2) . . ?
C42 C37 P2 117.20(17) . . ?
C38 C37 P2 123.52(16) . . ?
C41 C42 C37 120.1(2) . . ?
C42 C41 C40 120.2(2) . . ?
C39 C40 C41 120.1(2) . . ?
C40 C39 C38 119.9(2) . . ?
C39 C38 C37 120.5(2) . . ?
B2 N3 P2 126.35(17) . . ?
C22 N3 B2 118.19(19) . . ?
C22 N3 P2 115.42(14) . . ?
P2 N4 P2 129.58(18) . 2 ?
C37 P2 C31 106.67(10) . . ?
N3 P2 C31 110.21(9) . . ?
N3 P2 C37 111.33(10) . . ?
N4 P2 C31 110.53(9) . . ?
N4 P2 C37 108.00(8) . . ?
N4 P2 N3 110.04(11) . . ?
N1 B1 N1 116.8(3) . 2_655 ?
N1 B1 S1 121.62(14) 2_655 . ?
N1 B1 S1 121.62(14) . . ?
C2 C1 N1 118.01(18) . . ?
C6 C1 C2 120.71(19) . . ?
C6 C1 N1 121.19(18) . . ?
C1 C2 C7 121.74(19) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C7 119.8(2) . . ?
C4 C3 C2 121.9(2) . . ?
C3 C4 C8 120.4(2) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C8 121.7(2) . . ?
C4 C5 C6 122.2(2) . . ?
C1 C6 C9 122.81(19) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C9 118.61(19) . . ?
C11 C10 P1 117.52(19) . . ?
C15 C10 C11 119.2(2) . . ?
C15 C10 P1 123.08(17) . . ?
C12 C11 C10 119.7(2) . . ?
C13 C12 C11 120.9(2) . . ?
C12 C13 C14 119.7(2) . . ?
C13 C14 C15 120.4(2) . . ?
C10 C15 C14 120.0(2) . . ?
C17 C16 C21 119.8(2) . . ?
C17 C16 P1 115.56(17) . . ?
C21 C16 P1 124.51(17) . . ?
C18 C17 C16 120.0(2) . . ?
C19 C18 C17 120.5(2) . . ?
C18 C19 C20 120.0(2) . . ?
C19 C20 C21 120.2(2) . . ?
C16 C21 C20 119.4(2) . . ?
B1 N1 P1 125.62(16) . . ?
C1 N1 B1 119.33(19) . . ?
C1 N1 P1 115.05(13) . . ?
P1 N2 P1 128.09(18) 2_655 . ?
C10 P1 C16 108.92(10) . . ?
N1 P1 C10 110.01(10) . . ?
N1 P1 C16 110.11(10) . . ?
N2 P1 C10 109.60(10) . . ?
N2 P1 C16 107.90(8) . . ?
N2 P1 N1 110.26(11) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1054677'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2015-05-29T20:01:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H42 B N3 P2 Se'
_chemical_formula_sum            'C42 H42 B N3 P2 Se'
_chemical_formula_weight         740.5
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   37.392(3)
_cell_length_b                   37.392(3)
_cell_length_c                   10.8529(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15174(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100
_cell_measurement_reflns_used    15435
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    "'not measured"
_exptl_crystal_F_000             6144
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        Pflugrath, JW (1999) Acta Cryst. D55, 1718-1725.
       Although that is the official publication, Thad Niemeyer
       of Rigaku/MSC has re-written the bulk of the crystal-
       lographic code in d*TREK.  Robert Bolotovsky of Rigaku
       has made numerous contributions as well.  The reqab
       absorption correction algorithm is written by Robert
       Jacobson of Iowa State University.  The habscor absorption
       correction algorithm is written by Tsuneyuki Higashi
       of Rigaku.  We also want to acknowledge the works of many
       others.
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Sealed Tube'
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_ub_11      -0.024616
_diffrn_orient_matrix_ub_12      -0.001558
_diffrn_orient_matrix_ub_13      0.010336
_diffrn_orient_matrix_ub_21      0.009969
_diffrn_orient_matrix_ub_22      -0.011455
_diffrn_orient_matrix_ub_23      0.022014
_diffrn_orient_matrix_ub_31      0.010835
_diffrn_orient_matrix_ub_32      0.083087
_diffrn_orient_matrix_ub_33      0.038329
_diffrn_measurement_device       
;
        XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_number            46219
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6935
_reflns_number_gt                5443
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0392P)²+73.0664P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6935
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.85185(12) 0.63967(12) 0.1170(4) 0.0227(10) Uani 1 d . .
C1 C 0.88449(11) 0.67802(10) 0.2761(4) 0.0308(10) Uani 1 d . .
C2 C 0.87471(12) 0.66983(11) 0.3967(4) 0.0331(11) Uani 1 d . .
C3 C 0.89899(14) 0.67562(13) 0.4920(5) 0.0447(13) Uani 1 d . .
H3 H 0.8923 0.6707 0.5727 0.054 Uiso 1 calc . .
C4 C 0.93288(14) 0.68854(13) 0.4685(5) 0.0471(14) Uani 1 d . .
C5 C 0.94270(12) 0.69480(13) 0.3490(6) 0.0445(13) Uani 1 d . .
H5 H 0.9658 0.7028 0.3332 0.053 Uiso 1 calc . .
C6 C 0.91927(12) 0.68963(12) 0.2488(5) 0.0364(11) Uani 1 d . .
C7 C 0.83844(12) 0.65489(13) 0.4264(4) 0.0366(11) Uani 1 d . .
H7A H 0.8207 0.6731 0.4147 0.055 Uiso 1 calc . .
H7B H 0.838 0.647 0.5105 0.055 Uiso 1 calc . .
H7C H 0.8334 0.6351 0.3729 0.055 Uiso 1 calc . .
C8 C 0.95878(16) 0.69574(17) 0.5740(6) 0.0676(19) Uani 1 d . .
H8A H 0.9508 0.7162 0.62 0.101 Uiso 1 calc . .
H8B H 0.9822 0.7004 0.5412 0.101 Uiso 1 calc . .
H8C H 0.9597 0.6752 0.6272 0.101 Uiso 1 calc . .
C9 C 0.93168(12) 0.69545(13) 0.1197(5) 0.0436(13) Uani 1 d . .
H9A H 0.9238 0.676 0.0688 0.065 Uiso 1 calc . .
H9B H 0.9573 0.6967 0.1182 0.065 Uiso 1 calc . .
H9C H 0.9219 0.7175 0.0889 0.065 Uiso 1 calc . .
C10 C 0.82724(10) 0.73750(10) 0.2889(4) 0.0229(9) Uani 1 d . .
C11 C 0.79335(10) 0.73940(10) 0.3434(4) 0.0241(9) Uani 1 d . .
H11 H 0.7741 0.7274 0.3082 0.029 Uiso 1 calc . .
C12 C 0.78862(12) 0.75902(11) 0.4490(4) 0.0289(10) Uani 1 d . .
H12 H 0.7661 0.7602 0.4855 0.035 Uiso 1 calc . .
C13 C 0.81715(12) 0.77705(11) 0.5016(4) 0.0323(10) Uani 1 d . .
H13 H 0.8138 0.7899 0.574 0.039 Uiso 1 calc . .
C14 C 0.85035(12) 0.77600(12) 0.4471(4) 0.0343(10) Uani 1 d . .
H14 H 0.8693 0.7886 0.4815 0.041 Uiso 1 calc . .
C15 C 0.85544(11) 0.75614(11) 0.3413(4) 0.0285(10) Uani 1 d . .
H15 H 0.8779 0.7553 0.3049 0.034 Uiso 1 calc . .
C16 C 0.85021(11) 0.73850(11) 0.0343(4) 0.0284(9) Uani 1 d . .
C17 C 0.84332(13) 0.77508(12) 0.0320(5) 0.0373(11) Uani 1 d . .
H17 H 0.8332 0.7862 0.1002 0.045 Uiso 1 calc . .
C18 C 0.85151(14) 0.79488(14) -0.0725(5) 0.0485(13) Uani 1 d . .
H18 H 0.8475 0.8194 -0.073 0.058 Uiso 1 calc . .
C19 C 0.86551(14) 0.77836(16) -0.1755(5) 0.0518(14) Uani 1 d . .
H19 H 0.8703 0.7916 -0.2462 0.062 Uiso 1 calc . .
C20 C 0.87243(14) 0.74213(15) -0.1732(5) 0.0484(13) Uani 1 d . .
H20 H 0.8821 0.7311 -0.2423 0.058 Uiso 1 calc . .
C21 C 0.86508(12) 0.72208(13) -0.0689(4) 0.0354(11) Uani 1 d . .
H21 H 0.8701 0.6977 -0.0677 0.042 Uiso 1 calc . .
C22 C 0.76657(10) 0.66688(10) -0.1000(4) 0.0221(8) Uani 1 d . .
C23 C 0.77511(11) 0.69947(11) -0.1572(4) 0.0252(9) Uani 1 d . .
H23 H 0.7869 0.7171 -0.1127 0.03 Uiso 1 calc . .
C24 C 0.76609(12) 0.70551(12) -0.2792(4) 0.0333(10) Uani 1 d . .
H24 H 0.7724 0.7269 -0.3169 0.04 Uiso 1 calc . .
C25 C 0.74782(14) 0.67977(12) -0.3445(4) 0.0378(11) Uani 1 d . .
H25 H 0.7415 0.684 -0.4261 0.045 Uiso 1 calc . .
C26 C 0.73868(12) 0.64738(12) -0.2891(4) 0.0336(10) Uani 1 d . .
H26 H 0.7261 0.6302 -0.3334 0.04 Uiso 1 calc . .
C27 C 0.74840(11) 0.64085(11) -0.1674(4) 0.0261(9) Uani 1 d . .
H27 H 0.7428 0.6191 -0.1308 0.031 Uiso 1 calc . .
C28 C 0.74414(11) 0.64632(10) 0.1461(4) 0.0233(9) Uani 1 d . .
C29 C 0.74852(12) 0.64388(12) 0.2732(4) 0.0316(10) Uani 1 d . .
H29 H 0.7713 0.6458 0.3067 0.038 Uiso 1 calc . .
C30 C 0.71979(13) 0.63869(12) 0.3503(4) 0.0362(11) Uani 1 d . .
H30 H 0.7232 0.6368 0.4349 0.043 Uiso 1 calc . .
C31 C 0.68568(12) 0.63630(12) 0.3010(4) 0.0345(11) Uani 1 d . .
H31 H 0.6661 0.6334 0.3529 0.041 Uiso 1 calc . .
C32 C 0.68070(12) 0.63826(12) 0.1769(4) 0.0349(11) Uani 1 d . .
H32 H 0.6578 0.6363 0.144 0.042 Uiso 1 calc . .
C33 C 0.70981(11) 0.64317(12) 0.0998(4) 0.0302(10) Uani 1 d . .
H33 H 0.7062 0.6444 0.0152 0.036 Uiso 1 calc . .
C34 C 0.81230(10) 0.59922(10) -0.0086(4) 0.0201(8) Uani 1 d . .
C35 C 0.82278(10) 0.59748(10) -0.1325(4) 0.0226(9) Uani 1 d . .
C36 C 0.81892(11) 0.56532(11) -0.1962(4) 0.0275(9) Uani 1 d . .
H36 H 0.825 0.5643 -0.2792 0.033 Uiso 1 calc . .
C37 C 0.80619(11) 0.53469(11) -0.1383(4) 0.0265(9) Uani 1 d . .
C38 C 0.79727(11) 0.53663(11) -0.0151(4) 0.0281(9) Uani 1 d . .
H38 H 0.7892 0.5161 0.0244 0.034 Uiso 1 calc . .
C39 C 0.79994(11) 0.56835(11) 0.0525(4) 0.0260(9) Uani 1 d . .
C40 C 0.84052(12) 0.62857(11) -0.1962(4) 0.0284(9) Uani 1 d . .
H40A H 0.8259 0.6495 -0.1875 0.043 Uiso 1 calc . .
H40B H 0.8435 0.6231 -0.2821 0.043 Uiso 1 calc . .
H40C H 0.8635 0.6329 -0.1597 0.043 Uiso 1 calc . .
C41 C 0.80424(13) 0.49958(12) -0.2077(4) 0.0364(11) Uani 1 d . .
H41A H 0.8105 0.5035 -0.2925 0.055 Uiso 1 calc . .
H41B H 0.7804 0.4902 -0.2029 0.055 Uiso 1 calc . .
H41C H 0.8206 0.4828 -0.1718 0.055 Uiso 1 calc . .
C42 C 0.79233(13) 0.56750(11) 0.1879(4) 0.0343(11) Uani 1 d . .
H42A H 0.8096 0.582 0.2306 0.051 Uiso 1 calc . .
H42B H 0.7938 0.5433 0.2172 0.051 Uiso 1 calc . .
H42C H 0.7688 0.5767 0.2029 0.051 Uiso 1 calc . .
N1 N 0.85731(9) 0.67491(9) 0.1798(3) 0.0247(8) Uani 1 d . .
N2 N 0.79352(8) 0.69807(8) 0.1106(3) 0.0218(7) Uani 1 d . .
N3 N 0.81630(8) 0.63272(8) 0.0587(3) 0.0206(7) Uani 1 d . .
P1 P 0.83188(3) 0.71046(3) 0.15337(10) 0.0217(2) Uani 1 d . .
P2 P 0.78171(3) 0.66083(3) 0.05544(9) 0.0206(2) Uani 1 d . .
Se1 Se 0.888332(11) 0.605468(11) 0.11005(4) 0.02934(15) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.498(6) . ?
B1 N3 1.495(6) . ?
B1 Se1 1.871(5) . ?
C1 C2 1.393(7) . ?
C1 C6 1.403(6) . ?
C1 N1 1.462(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.502(7) . ?
C3 H3 0.93 . ?
C3 C4 1.380(8) . ?
C4 C5 1.369(8) . ?
C4 C8 1.523(7) . ?
C5 H5 0.93 . ?
C5 C6 1.410(7) . ?
C6 C9 1.492(7) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.400(5) . ?
C10 C15 1.386(6) . ?
C10 P1 1.794(4) . ?
C11 H11 0.93 . ?
C11 C12 1.372(6) . ?
C12 H12 0.93 . ?
C12 C13 1.385(6) . ?
C13 H13 0.93 . ?
C13 C14 1.375(6) . ?
C14 H14 0.93 . ?
C14 C15 1.381(6) . ?
C15 H15 0.93 . ?
C16 C17 1.392(6) . ?
C16 C21 1.393(6) . ?
C16 P1 1.800(4) . ?
C17 H17 0.93 . ?
C17 C18 1.388(7) . ?
C18 H18 0.93 . ?
C18 C19 1.381(8) . ?
C19 H19 0.93 . ?
C19 C20 1.379(8) . ?
C20 H20 0.93 . ?
C20 C21 1.386(7) . ?
C21 H21 0.93 . ?
C22 C23 1.404(6) . ?
C22 C27 1.394(6) . ?
C22 P2 1.794(4) . ?
C23 H23 0.93 . ?
C23 C24 1.385(6) . ?
C24 H24 0.93 . ?
C24 C25 1.377(6) . ?
C25 H25 0.93 . ?
C25 C26 1.395(6) . ?
C26 H26 0.93 . ?
C26 C27 1.392(6) . ?
C27 H27 0.93 . ?
C28 C29 1.392(6) . ?
C28 C33 1.384(6) . ?
C28 P2 1.799(4) . ?
C29 H29 0.93 . ?
C29 C30 1.375(6) . ?
C30 H30 0.93 . ?
C30 C31 1.386(6) . ?
C31 H31 0.93 . ?
C31 C32 1.362(6) . ?
C32 H32 0.93 . ?
C32 C33 1.385(6) . ?
C33 H33 0.93 . ?
C34 C35 1.402(6) . ?
C34 C39 1.409(6) . ?
C34 N3 1.458(5) . ?
C35 C36 1.395(6) . ?
C35 C40 1.507(6) . ?
C36 H36 0.93 . ?
C36 C37 1.390(6) . ?
C37 C38 1.380(6) . ?
C37 C41 1.515(6) . ?
C38 H38 0.93 . ?
C38 C39 1.398(6) . ?
C39 C42 1.497(6) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
N1 P1 1.659(3) . ?
N2 P1 1.577(3) . ?
N2 P2 1.578(3) . ?
N3 P2 1.667(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 Se1 121.4(3) . . ?
N3 B1 N1 117.8(3) . . ?
N3 B1 Se1 120.8(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 N1 118.1(4) . . ?
C6 C1 N1 121.2(4) . . ?
C1 C2 C7 121.4(4) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 C7 119.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C8 120.5(6) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C8 120.8(5) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(5) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 117.1(5) . . ?
C1 C6 C9 122.1(4) . . ?
C5 C6 C9 120.7(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 117.5(3) . . ?
C15 C10 C11 119.4(4) . . ?
C15 C10 P1 123.1(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 119.5(4) . . ?
C17 C16 P1 121.0(3) . . ?
C21 C16 P1 118.2(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 P2 116.9(3) . . ?
C27 C22 C23 119.1(4) . . ?
C27 C22 P2 124.0(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 P2 118.0(3) . . ?
C33 C28 C29 117.6(4) . . ?
C33 C28 P2 123.5(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 121.4(4) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C39 120.3(4) . . ?
C35 C34 N3 119.5(3) . . ?
C39 C34 N3 120.1(3) . . ?
C34 C35 C40 121.8(4) . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 C40 118.9(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C41 120.3(4) . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 C41 121.0(4) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.4(4) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 C42 122.8(4) . . ?
C38 C39 C34 118.1(4) . . ?
C38 C39 C42 118.9(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
B1 N1 P1 123.2(3) . . ?
C1 N1 B1 119.3(3) . . ?
C1 N1 P1 117.3(3) . . ?
P1 N2 P2 128.7(2) . . ?
B1 N3 P2 126.1(3) . . ?
C34 N3 B1 116.9(3) . . ?
C34 N3 P2 116.8(2) . . ?
C10 P1 C16 107.30(19) . . ?
N1 P1 C10 111.41(18) . . ?
N1 P1 C16 111.88(19) . . ?
N2 P1 C10 108.60(18) . . ?
N2 P1 C16 107.84(19) . . ?
N2 P1 N1 109.67(17) . . ?
C22 P2 C28 107.82(19) . . ?
N2 P2 C22 109.50(18) . . ?
N2 P2 C28 106.08(18) . . ?
N2 P2 N3 109.34(17) . . ?
N3 P2 C22 110.16(17) . . ?
N3 P2 C28 113.81(18) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1403909'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;

_audit_creation_date             2015-05-29T18:06:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H43 B N3 P2, B Cl3 H'
_chemical_formula_sum            'C42 H44 B2 Cl3 N3 P2'
_chemical_formula_weight         780.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   10.3449(19)
_cell_length_b                   24.233(4)
_cell_length_c                   16.167(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.304(7)
_cell_angle_gamma                90
_cell_volume                     4049.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    10861
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27.5

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    "'not measured"
_exptl_crystal_F_000             1632
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        Pflugrath, JW (1999) Acta Cryst. D55, 1718-1725.
       Although that is the official publication, Thad Niemeyer
       of Rigaku/MSC has re-written the bulk of the crystal-
       lographic code in d*TREK.  Robert Bolotovsky of Rigaku
       has made numerous contributions as well.  The reqab
       absorption correction algorithm is written by Robert
       Jacobson of Iowa State University.  The habscor absorption
       correction algorithm is written by Tsuneyuki Higashi
       of Rigaku.  We also want to acknowledge the works of many
       others.
;
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Sealed Tube'
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_ub_11      -0.049887
_diffrn_orient_matrix_ub_12      -0.082889
_diffrn_orient_matrix_ub_13      0.000272
_diffrn_orient_matrix_ub_21      -0.019683
_diffrn_orient_matrix_ub_22      0.011959
_diffrn_orient_matrix_ub_23      0.034242
_diffrn_orient_matrix_ub_31      -0.045309
_diffrn_orient_matrix_ub_32      0.024252
_diffrn_orient_matrix_ub_33      -0.034514
_diffrn_measurement_device       
;
        XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
 Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_number            28454
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             7400
_reflns_number_gt                6780
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0669P)²+3.4027P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7400
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 1.040(2) 0.3660(10) 0.3315(14) 0.024(6) Uiso 1 d . .
B1 B 0.9437(2) 0.38177(9) 0.31030(13) 0.0167(4) Uani 1 d A .
C1 C 0.86517(18) 0.34569(8) 0.44129(12) 0.0199(4) Uani 1 d A .
C2 C 0.8402(2) 0.28902(9) 0.44313(16) 0.0344(5) Uani 1 d . .
C3 C 0.8636(3) 0.26146(12) 0.5174(2) 0.0533(9) Uani 1 d A .
H3 H 0.8457 0.2231 0.5199 0.064 Uiso 1 calc . .
C4 C 0.9118(3) 0.28773(15) 0.5875(2) 0.0615(10) Uani 1 d . .
C5 C 0.9435(2) 0.34293(14) 0.58221(14) 0.0458(7) Uani 1 d A .
H5 H 0.9806 0.3609 0.6297 0.055 Uiso 1 calc . .
C6 C 0.92262(19) 0.37321(10) 0.50909(12) 0.0258(5) Uani 1 d . .
C7 C 0.7937(3) 0.25815(10) 0.3663(2) 0.0500(7) Uani 1 d . .
H7A H 0.7042 0.2687 0.3518 0.075 Uiso 1 calc . .
H7B H 0.7978 0.2184 0.3769 0.075 Uiso 1 calc . .
H7C H 0.849 0.2673 0.3205 0.075 Uiso 1 calc . .
C8A C 0.9129(10) 0.2464(4) 0.6576(6) 0.052(2) Uani 0.5 d A 2
H8AA H 0.9922 0.251 0.6921 0.078 Uiso 0.5 calc A 2
H8AB H 0.9098 0.2089 0.6348 0.078 Uiso 0.5 calc A 2
H8AC H 0.8375 0.2525 0.6912 0.078 Uiso 0.5 calc A 2
C8B C 0.9494(10) 0.2674(4) 0.6784(6) 0.055(2) Uani 0.5 d A 1
H8BA H 1.0314 0.2844 0.6972 0.082 Uiso 0.5 calc A 1
H8BB H 0.9588 0.2272 0.6787 0.082 Uiso 0.5 calc A 1
H8BC H 0.8814 0.2781 0.7158 0.082 Uiso 0.5 calc A 1
C9 C 0.9695(2) 0.43154(11) 0.50466(14) 0.0326(5) Uani 1 d A .
H9A H 1.0299 0.435 0.4598 0.049 Uiso 1 calc . .
H9B H 1.0136 0.4416 0.5573 0.049 Uiso 1 calc . .
H9C H 0.8957 0.4562 0.494 0.049 Uiso 1 calc . .
C10 C 0.56055(17) 0.36374(8) 0.35992(11) 0.0176(4) Uani 1 d . .
C11 C 0.54105(19) 0.33186(8) 0.43090(12) 0.0214(4) Uani 1 d . .
H11 H 0.6068 0.3299 0.4735 0.026 Uiso 1 calc . .
C12 C 0.4267(2) 0.30328(9) 0.43908(13) 0.0253(4) Uani 1 d . .
H12 H 0.4142 0.2815 0.487 0.03 Uiso 1 calc . .
C13 C 0.3298(2) 0.30638(9) 0.37711(13) 0.0269(5) Uani 1 d . .
H13 H 0.2508 0.287 0.383 0.032 Uiso 1 calc . .
C14 C 0.34815(19) 0.33740(9) 0.30727(12) 0.0235(4) Uani 1 d . .
H14 H 0.2816 0.3392 0.2651 0.028 Uiso 1 calc . .
C15 C 0.46287(18) 0.36605(8) 0.29775(11) 0.0195(4) Uani 1 d . .
H15 H 0.4749 0.3871 0.2491 0.023 Uiso 1 calc . .
C16 C 0.68063(17) 0.46232(8) 0.42411(11) 0.0172(4) Uani 1 d . .
C17 C 0.64806(18) 0.45101(9) 0.50620(12) 0.0212(4) Uani 1 d . .
H17 H 0.6291 0.4143 0.5225 0.025 Uiso 1 calc . .
C18 C 0.64390(19) 0.49367(9) 0.56284(12) 0.0239(4) Uani 1 d . .
H18 H 0.6239 0.4861 0.6185 0.029 Uiso 1 calc . .
C19 C 0.66878(18) 0.54748(9) 0.53899(12) 0.0247(4) Uani 1 d . .
H19 H 0.6663 0.5764 0.5786 0.03 Uiso 1 calc . .
C20 C 0.69720(19) 0.55943(9) 0.45781(13) 0.0246(4) Uani 1 d . .
H20 H 0.7114 0.5965 0.4413 0.03 Uiso 1 calc . .
C21 C 0.70468(18) 0.51678(8) 0.40098(12) 0.0207(4) Uani 1 d . .
H21 H 0.7264 0.5247 0.3457 0.025 Uiso 1 calc . .
C22 C 0.82350(18) 0.50422(8) 0.15350(11) 0.0186(4) Uani 1 d . .
C23 C 0.7404(2) 0.54530(9) 0.18002(12) 0.0230(4) Uani 1 d . .
H23 H 0.6688 0.5357 0.2122 0.028 Uiso 1 calc . .
C24 C 0.7614(2) 0.60014(9) 0.15972(14) 0.0326(5) Uani 1 d . .
H24 H 0.7047 0.628 0.1781 0.039 Uiso 1 calc . .
C25 C 0.8654(2) 0.61415(9) 0.11257(14) 0.0337(5) Uani 1 d . .
H25 H 0.8819 0.6518 0.1005 0.04 Uiso 1 calc . .
C26 C 0.9458(2) 0.57325(9) 0.08276(13) 0.0275(5) Uani 1 d . .
H26 H 1.0154 0.583 0.0491 0.033 Uiso 1 calc . .
C27 C 0.92459(19) 0.51836(9) 0.10207(11) 0.0213(4) Uani 1 d . .
H27 H 0.9782 0.4904 0.0806 0.026 Uiso 1 calc . .
C28 C 0.74918(17) 0.39384(8) 0.10276(11) 0.0188(4) Uani 1 d . .
C29 C 0.73555(19) 0.41568(9) 0.02285(12) 0.0235(4) Uani 1 d . .
H29 H 0.7563 0.4532 0.013 0.028 Uiso 1 calc . .
C30 C 0.6916(2) 0.38217(11) -0.04197(13) 0.0321(5) Uani 1 d . .
H30 H 0.6822 0.3969 -0.0963 0.038 Uiso 1 calc . .
C31 C 0.6614(2) 0.32762(11) -0.02795(14) 0.0349(5) Uani 1 d . .
H31 H 0.6307 0.3051 -0.0726 0.042 Uiso 1 calc . .
C32 C 0.6756(2) 0.30548(10) 0.05099(14) 0.0319(5) Uani 1 d . .
H32 H 0.6559 0.2677 0.0602 0.038 Uiso 1 calc . .
C33 C 0.71859(19) 0.33838(9) 0.11619(13) 0.0247(4) Uani 1 d . .
H33 H 0.7274 0.3233 0.1704 0.03 Uiso 1 calc . .
C34 C 1.06193(17) 0.42051(8) 0.19432(11) 0.0177(4) Uani 1 d A .
C35 C 1.13277(18) 0.46679(9) 0.22233(11) 0.0207(4) Uani 1 d . .
C36 C 1.24991(19) 0.47807(9) 0.18607(12) 0.0257(4) Uani 1 d . .
H36 H 1.2985 0.5094 0.204 0.031 Uiso 1 calc . .
C37 C 1.29739(19) 0.44471(10) 0.12447(13) 0.0278(5) Uani 1 d . .
C38 C 1.22720(19) 0.39818(9) 0.10063(12) 0.0264(5) Uani 1 d . .
H38 H 1.2608 0.3745 0.0598 0.032 Uiso 1 calc . .
C39 C 1.10871(18) 0.38477(8) 0.13445(12) 0.0210(4) Uani 1 d . .
C40 C 1.0866(2) 0.50363(9) 0.28982(13) 0.0269(4) Uani 1 d . .
H40A H 1.0838 0.4827 0.3416 0.04 Uiso 1 calc . .
H40B H 0.9999 0.5174 0.2745 0.04 Uiso 1 calc . .
H40C H 1.1462 0.5348 0.2974 0.04 Uiso 1 calc . .
C41 C 1.4242(2) 0.45759(12) 0.08554(16) 0.0407(6) Uani 1 d . .
H41A H 1.4503 0.4955 0.0994 0.061 Uiso 1 calc . .
H41B H 1.414 0.4538 0.0253 0.061 Uiso 1 calc . .
H41C H 1.4908 0.4319 0.1067 0.061 Uiso 1 calc . .
C42 C 1.0409(2) 0.33263(9) 0.10690(13) 0.0272(5) Uani 1 d . .
H42A H 0.9941 0.3172 0.1531 0.041 Uiso 1 calc . .
H42B H 1.1048 0.3058 0.0889 0.041 Uiso 1 calc . .
H42C H 0.9796 0.3409 0.0608 0.041 Uiso 1 calc . .
N1 N 0.83854(14) 0.37591(7) 0.36455(9) 0.0161(3) Uani 1 d . .
N2 N 0.69445(14) 0.43380(7) 0.25819(9) 0.0170(3) Uani 1 d . .
N3 N 0.93837(14) 0.40984(7) 0.23194(9) 0.0161(3) Uani 1 d . .
P1 P 0.79956(4) 0.43502(2) 0.18999(3) 0.01503(13) Uani 1 d A .
P2 P 0.69672(4) 0.40875(2) 0.34844(3) 0.01474(12) Uani 1 d A .
B2 B 0.5295(3) 0.32327(12) 0.68519(15) 0.0315(5) Uani 1 d . .
H2 H 0.5754 0.3204 0.6321 0.038 Uiso 1 calc . .
Cl1 Cl 0.54802(6) 0.39494(3) 0.72875(4) 0.04112(16) Uani 1 d . .
Cl2 Cl 0.35393(5) 0.30788(2) 0.66664(3) 0.03436(15) Uani 1 d . .
Cl3 Cl 0.59894(7) 0.27378(3) 0.76078(4) 0.05058(19) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.432(3) . ?
B1 N3 1.437(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.395(3) . ?
C1 N1 1.457(2) . ?
C2 C3 1.386(4) . ?
C2 C7 1.511(4) . ?
C3 C4 1.376(5) . ?
C4 C5 1.381(5) . ?
C4 C8A 1.512(10) . ?
C4 C8B 1.584(9) . ?
C5 C6 1.401(3) . ?
C6 C9 1.497(3) . ?
C10 C11 1.405(3) . ?
C10 C15 1.397(3) . ?
C10 P2 1.7971(19) . ?
C11 C12 1.382(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.389(3) . ?
C16 C17 1.409(3) . ?
C16 C21 1.397(3) . ?
C16 P2 1.7961(19) . ?
C17 C18 1.383(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.387(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.404(3) . ?
C22 P1 1.798(2) . ?
C23 C24 1.388(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.386(3) . ?
C28 C29 1.398(3) . ?
C28 C33 1.400(3) . ?
C28 P1 1.7881(19) . ?
C29 C30 1.388(3) . ?
C30 C31 1.379(4) . ?
C31 C32 1.387(3) . ?
C32 C33 1.381(3) . ?
C34 C35 1.405(3) . ?
C34 C39 1.399(3) . ?
C34 N3 1.460(2) . ?
C35 C36 1.394(3) . ?
C35 C40 1.502(3) . ?
C36 C37 1.388(3) . ?
C37 C38 1.387(3) . ?
C37 C41 1.511(3) . ?
C38 C39 1.400(3) . ?
C39 C42 1.504(3) . ?
N1 P2 1.6801(16) . ?
N2 P1 1.5797(15) . ?
N2 P2 1.5794(15) . ?
N3 P1 1.6781(16) . ?
B2 Cl1 1.881(3) . ?
B2 Cl2 1.867(3) . ?
B2 Cl3 1.837(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 N3 125.74(17) . . ?
C2 C1 N1 118.87(19) . . ?
C6 C1 C2 121.7(2) . . ?
C6 C1 N1 119.25(18) . . ?
C1 C2 C7 121.5(2) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C7 120.8(2) . . ?
C4 C3 C2 122.4(3) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C8A 107.6(5) . . ?
C3 C4 C8B 133.5(5) . . ?
C5 C4 C8A 133.9(5) . . ?
C5 C4 C8B 108.0(5) . . ?
C8A C4 C8B 26.4(4) . . ?
C4 C5 C6 122.1(3) . . ?
C1 C6 C5 117.3(2) . . ?
C1 C6 C9 122.84(18) . . ?
C5 C6 C9 119.7(2) . . ?
C11 C10 P2 123.86(14) . . ?
C15 C10 C11 119.09(17) . . ?
C15 C10 P2 116.65(14) . . ?
C12 C11 C10 120.36(18) . . ?
C11 C12 C13 119.93(19) . . ?
C14 C13 C12 120.13(18) . . ?
C13 C14 C15 120.70(18) . . ?
C14 C15 C10 119.78(18) . . ?
C17 C16 P2 122.21(15) . . ?
C21 C16 C17 119.20(17) . . ?
C21 C16 P2 118.57(14) . . ?
C18 C17 C16 119.54(19) . . ?
C17 C18 C19 120.52(18) . . ?
C18 C19 C20 120.55(19) . . ?
C19 C20 C21 119.4(2) . . ?
C20 C21 C16 120.76(18) . . ?
C23 C22 C27 119.41(18) . . ?
C23 C22 P1 118.04(15) . . ?
C27 C22 P1 122.52(15) . . ?
C24 C23 C22 120.40(19) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 120.3(2) . . ?
C27 C26 C25 120.2(2) . . ?
C26 C27 C22 119.75(19) . . ?
C29 C28 C33 119.46(18) . . ?
C29 C28 P1 122.20(16) . . ?
C33 C28 P1 118.30(14) . . ?
C30 C29 C28 119.6(2) . . ?
C31 C30 C29 120.4(2) . . ?
C30 C31 C32 120.4(2) . . ?
C33 C32 C31 119.9(2) . . ?
C32 C33 C28 120.3(2) . . ?
C35 C34 N3 117.46(16) . . ?
C39 C34 C35 121.77(17) . . ?
C39 C34 N3 120.75(17) . . ?
C34 C35 C40 122.11(17) . . ?
C36 C35 C34 118.16(19) . . ?
C36 C35 C40 119.72(19) . . ?
C37 C36 C35 121.8(2) . . ?
C36 C37 C41 121.1(2) . . ?
C38 C37 C36 118.46(18) . . ?
C38 C37 C41 120.4(2) . . ?
C37 C38 C39 122.4(2) . . ?
C34 C39 C38 117.33(19) . . ?
C34 C39 C42 123.67(17) . . ?
C38 C39 C42 118.98(18) . . ?
B1 N1 C1 116.69(15) . . ?
B1 N1 P2 122.56(13) . . ?
C1 N1 P2 120.27(12) . . ?
P2 N2 P1 131.82(10) . . ?
B1 N3 C34 116.61(15) . . ?
B1 N3 P1 122.02(13) . . ?
C34 N3 P1 121.08(12) . . ?
C28 P1 C22 107.54(9) . . ?
N2 P1 C22 110.75(9) . . ?
N2 P1 C28 110.67(9) . . ?
N2 P1 N3 108.24(8) . . ?
N3 P1 C22 110.17(8) . . ?
N3 P1 C28 109.47(8) . . ?
C16 P2 C10 105.89(9) . . ?
N1 P2 C10 112.31(9) . . ?
N1 P2 C16 109.94(8) . . ?
N2 P2 C10 110.24(9) . . ?
N2 P2 C16 110.67(9) . . ?
N2 P2 N1 107.80(8) . . ?
Cl2 B2 Cl1 109.16(13) . . ?
Cl3 B2 Cl1 108.81(13) . . ?
Cl3 B2 Cl2 109.16(14) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
