# 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_rm055
_database_code_depnum_ccdc_archive 'CCDC 967476'
_audit_update_record             
;
2013-10-20 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 B2 Cl2 N2'
_chemical_formula_weight         625.30

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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                   8.9225(3)
_cell_length_b                   9.5404(3)
_cell_length_c                   42.2003(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.10(2)
_cell_angle_gamma                90.00
_cell_volume                     3592.25(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6497
_cell_measurement_theta_min      2.9792
_cell_measurement_theta_max      32.5785

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_min  0.9343
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26185
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6330
_reflns_number_gt                4791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0857P)²+4.8672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6330
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5498(3) 0.0334(3) 0.33741(7) 0.0271(7) Uani 1 1 d . . .
B2 B 1.6318(3) 0.4264(3) 0.47983(7) 0.0286(7) Uani 1 1 d . . .
N1 N 1.4577(2) 0.3951(2) 0.47746(5) 0.0248(5) Uani 1 1 d . . .
N2 N 1.3503(2) 0.4846(2) 0.48856(5) 0.0250(5) Uani 1 1 d . . .
C1 C 1.7241(3) 0.2834(3) 0.48190(7) 0.0321(6) Uani 1 1 d . . .
H1A H 1.7155 0.2345 0.4613 0.038 Uiso 1 1 calc R . .
H1B H 1.8312 0.3067 0.4850 0.038 Uiso 1 1 calc R . .
C2 C 1.6769(4) 0.1830(3) 0.50778(8) 0.0413(7) Uani 1 1 d . . .
H2A H 1.5719 0.1542 0.5039 0.050 Uiso 1 1 calc R . .
H2B H 1.6789 0.2335 0.5283 0.050 Uiso 1 1 calc R . .
C3 C 1.7745(4) 0.0494(4) 0.51077(8) 0.0489(8) Uani 1 1 d . . .
H3A H 1.8790 0.0779 0.5152 0.059 Uiso 1 1 calc R . .
H3B H 1.7383 -0.0057 0.5291 0.059 Uiso 1 1 calc R . .
C4 C 1.7741(5) -0.0429(4) 0.48209(10) 0.0612(10) Uani 1 1 d . . .
H4A H 1.6706 -0.0663 0.4765 0.092 Uiso 1 1 calc R . .
H4B H 1.8297 -0.1291 0.4866 0.092 Uiso 1 1 calc R . .
H4C H 1.8218 0.0064 0.4644 0.092 Uiso 1 1 calc R . .
C5 C 1.6707(3) 0.5298(3) 0.44985(7) 0.0343(7) Uani 1 1 d . . .
H5A H 1.6367 0.4836 0.4301 0.041 Uiso 1 1 calc R . .
H5B H 1.6122 0.6173 0.4523 0.041 Uiso 1 1 calc R . .
C6 C 1.8342(3) 0.5681(3) 0.44602(7) 0.0340(7) Uani 1 1 d . . .
H6A H 1.8930 0.4809 0.4432 0.041 Uiso 1 1 calc R . .
H6B H 1.8689 0.6136 0.4658 0.041 Uiso 1 1 calc R . .
C7 C 1.8669(4) 0.6659(3) 0.41811(7) 0.0399(7) Uani 1 1 d . . .
H7A H 1.8255 0.6242 0.3985 0.048 Uiso 1 1 calc R . .
H7B H 1.8158 0.7566 0.4217 0.048 Uiso 1 1 calc R . .
C8 C 2.0318(4) 0.6914(4) 0.41362(9) 0.0520(9) Uani 1 1 d . . .
H8A H 2.0717 0.7400 0.4322 0.078 Uiso 1 1 calc R . .
H8B H 2.0478 0.7492 0.3947 0.078 Uiso 1 1 calc R . .
H8C H 2.0836 0.6015 0.4110 0.078 Uiso 1 1 calc R . .
C9 C 1.2216(3) 0.4536(3) 0.47404(6) 0.0270(6) Uani 1 1 d . . .
H9 H 1.1287 0.4999 0.4775 0.032 Uiso 1 1 calc R . .
C10 C 1.3947(3) 0.3106(3) 0.45609(6) 0.0279(6) Uani 1 1 d . . .
H10 H 1.4453 0.2388 0.4447 0.033 Uiso 1 1 calc R . .
C11 C 1.2443(3) 0.3435(3) 0.45306(6) 0.0276(6) Uani 1 1 d . . .
C12 C 1.1356(3) 0.2816(3) 0.43265(6) 0.0293(6) Uani 1 1 d . . .
C13 C 1.0401(3) 0.2376(3) 0.41565(6) 0.0293(6) Uani 1 1 d . . .
C14 C 0.9213(3) 0.1873(3) 0.39582(6) 0.0273(6) Uani 1 1 d . . .
C15 C 0.8309(3) 0.2810(3) 0.37931(7) 0.0341(7) Uani 1 1 d . . .
H15 H 0.8486 0.3789 0.3810 0.041 Uiso 1 1 calc R . .
C16 C 0.7161(3) 0.2325(3) 0.36056(7) 0.0327(6) Uani 1 1 d . . .
H16 H 0.6575 0.2981 0.3490 0.039 Uiso 1 1 calc R . .
C17 C 0.6829(3) 0.0894(3) 0.35792(6) 0.0279(6) Uani 1 1 d . . .
C18 C 0.7754(3) -0.0030(3) 0.37474(6) 0.0313(6) Uani 1 1 d . . .
H18 H 0.7562 -0.1008 0.3736 0.038 Uiso 1 1 calc R . .
C19 C 0.8937(3) 0.0442(3) 0.39295(7) 0.0323(6) Uani 1 1 d . . .
H19 H 0.9563 -0.0212 0.4035 0.039 Uiso 1 1 calc R . .
C20 C 0.4869(3) 0.1317(3) 0.31066(6) 0.0283(6) Uani 1 1 d . . .
C21 C 0.5831(3) 0.1902(3) 0.28744(7) 0.0329(6) Uani 1 1 d . . .
C22 C 0.5297(4) 0.2900(3) 0.26631(7) 0.0388(7) Uani 1 1 d . . .
H22 H 0.5964 0.3281 0.2510 0.047 Uiso 1 1 calc R . .
C23 C 0.3831(4) 0.3356(3) 0.26690(7) 0.0408(7) Uani 1 1 d . . .
C24 C 0.2868(4) 0.2757(3) 0.28907(7) 0.0371(7) Uani 1 1 d . . .
H24 H 0.1849 0.3047 0.2896 0.045 Uiso 1 1 calc R . .
C25 C 0.3352(3) 0.1747(3) 0.31053(7) 0.0314(6) Uani 1 1 d . . .
C26 C 0.7441(3) 0.1419(4) 0.28351(8) 0.0422(8) Uani 1 1 d . . .
H26A H 0.7567 0.0982 0.2627 0.063 Uiso 1 1 calc R . .
H26B H 0.7682 0.0737 0.3001 0.063 Uiso 1 1 calc R . .
H26C H 0.8114 0.2228 0.2852 0.063 Uiso 1 1 calc R . .
C27 C 0.3285(5) 0.4480(4) 0.24445(9) 0.0594(10) Uani 1 1 d . . .
H27A H 0.4128 0.5079 0.2382 0.089 Uiso 1 1 calc R . .
H27B H 0.2519 0.5049 0.2550 0.089 Uiso 1 1 calc R . .
H27C H 0.2855 0.4040 0.2256 0.089 Uiso 1 1 calc R . .
C28 C 0.2233(3) 0.1179(3) 0.33424(8) 0.0396(7) Uani 1 1 d . . .
H28A H 0.1224 0.1493 0.3285 0.059 Uiso 1 1 calc R . .
H28B H 0.2483 0.1522 0.3555 0.059 Uiso 1 1 calc R . .
H28C H 0.2268 0.0152 0.3341 0.059 Uiso 1 1 calc R . .
C29 C 0.4885(3) -0.1174(3) 0.34536(6) 0.0275(6) Uani 1 1 d . . .
C30 C 0.4933(3) -0.2259(3) 0.32282(6) 0.0286(6) Uani 1 1 d . . .
C31 C 0.4525(3) -0.3617(3) 0.33132(7) 0.0346(7) Uani 1 1 d . . .
H31 H 0.4584 -0.4340 0.3159 0.042 Uiso 1 1 calc R . .
C32 C 0.4036(3) -0.3950(3) 0.36168(7) 0.0351(7) Uani 1 1 d . . .
C33 C 0.3972(3) -0.2872(3) 0.38364(7) 0.0337(7) Uani 1 1 d . . .
H33 H 0.3637 -0.3077 0.4045 0.040 Uiso 1 1 calc R . .
C34 C 0.4376(3) -0.1508(3) 0.37638(6) 0.0307(6) Uani 1 1 d . . .
C35 C 0.5517(4) -0.2010(3) 0.28962(7) 0.0404(7) Uani 1 1 d . . .
H35A H 0.6616 -0.2022 0.2898 0.061 Uiso 1 1 calc R . .
H35B H 0.5166 -0.1098 0.2820 0.061 Uiso 1 1 calc R . .
H35C H 0.5149 -0.2750 0.2755 0.061 Uiso 1 1 calc R . .
C36 C 0.3588(4) -0.5417(3) 0.37023(9) 0.0502(9) Uani 1 1 d . . .
H36A H 0.4236 -0.5763 0.3872 0.075 Uiso 1 1 calc R . .
H36B H 0.3694 -0.6023 0.3516 0.075 Uiso 1 1 calc R . .
H36C H 0.2543 -0.5424 0.3774 0.075 Uiso 1 1 calc R . .
C37 C 0.4210(4) -0.0409(3) 0.40216(7) 0.0435(8) Uani 1 1 d . . .
H37A H 0.3167 -0.0383 0.4095 0.065 Uiso 1 1 calc R . .
H37B H 0.4491 0.0511 0.3937 0.065 Uiso 1 1 calc R . .
H37C H 0.4865 -0.0646 0.4200 0.065 Uiso 1 1 calc R . .
C111 C 0.4551(5) 0.1238(5) 0.19073(12) 0.0769(13) Uani 1 1 d . . .
H11A H 0.3807 0.0829 0.1760 0.092 Uiso 1 1 calc R . .
H11B H 0.4032 0.1452 0.2109 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.52495(16) 0.27837(14) 0.17457(3) 0.0834(4) Uani 1 1 d . . .
Cl2 Cl 0.59699(18) 0.00099(15) 0.19774(4) 0.1103(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C17 1.566(4) . ?
B1 C20 1.573(4) . ?
B1 C29 1.575(4) . ?
B2 N1 1.586(4) . ?
B2 N2 1.590(4) 3_866 ?
B2 C1 1.596(4) . ?
B2 C5 1.641(4) . ?
N1 C10 1.335(3) . ?
N1 N2 1.366(3) . ?
N2 C9 1.337(3) . ?
N2 B2 1.590(4) 3_866 ?
C1 C2 1.511(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.549(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.512(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.427(4) . ?
C12 C13 1.192(4) . ?
C13 C14 1.435(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.393(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.415(4) . ?
C20 C21 1.416(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.517(4) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C27 1.512(4) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.511(4) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.406(4) . ?
C29 C34 1.420(4) . ?
C30 C31 1.393(4) . ?
C30 C35 1.512(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(4) . ?
C32 C36 1.499(4) . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C37 1.518(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C111 Cl1 1.739(5) . ?
C111 Cl2 1.751(5) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 B1 C20 117.8(2) . . ?
C17 B1 C29 117.2(2) . . ?
C20 B1 C29 125.0(2) . . ?
N1 B2 N2 104.8(2) . 3_866 ?
N1 B2 C1 110.4(2) . . ?
N2 B2 C1 110.9(2) 3_866 . ?
N1 B2 C5 105.6(2) . . ?
N2 B2 C5 107.7(2) 3_866 . ?
C1 B2 C5 116.6(2) . . ?
C10 N1 N2 108.2(2) . . ?
C10 N1 B2 124.8(2) . . ?
N2 N1 B2 123.2(2) . . ?
C9 N2 N1 107.9(2) . . ?
C9 N2 B2 126.3(2) . 3_866 ?
N1 N2 B2 123.4(2) . 3_866 ?
C2 C1 B2 116.0(2) . . ?
C2 C1 H1A 108.3 . . ?
B2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
B2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 115.1(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 114.5(3) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 B2 115.4(2) . . ?
C6 C5 H5A 108.4 . . ?
B2 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
B2 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 114.3(2) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 112.3(3) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C11 109.6(2) . . ?
N2 C9 H9 125.2 . . ?
C11 C9 H9 125.2 . . ?
N1 C10 C11 109.6(2) . . ?
N1 C10 H10 125.2 . . ?
C11 C10 H10 125.2 . . ?
C10 C11 C9 104.6(2) . . ?
C10 C11 C12 128.5(3) . . ?
C9 C11 C12 126.8(2) . . ?
C13 C12 C11 176.0(3) . . ?
C12 C13 C14 178.0(3) . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 C13 120.5(3) . . ?
C19 C14 C13 120.6(3) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 116.6(2) . . ?
C16 C17 B1 122.5(2) . . ?
C18 C17 B1 120.9(2) . . ?
C19 C18 C17 121.9(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C25 C20 C21 117.5(3) . . ?
C25 C20 B1 121.3(2) . . ?
C21 C20 B1 121.0(2) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 C26 117.7(3) . . ?
C20 C21 C26 121.9(3) . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 117.8(3) . . ?
C22 C23 C27 121.3(3) . . ?
C24 C23 C27 120.8(3) . . ?
C23 C24 C25 122.0(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 C28 118.3(3) . . ?
C20 C25 C28 121.5(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 117.8(3) . . ?
C30 C29 B1 121.2(2) . . ?
C34 C29 B1 120.7(2) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 C35 118.3(3) . . ?
C29 C30 C35 121.4(3) . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 C36 121.4(3) . . ?
C31 C32 C36 121.2(3) . . ?
C34 C33 C32 122.7(3) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 C37 117.8(3) . . ?
C29 C34 C37 122.4(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl1 C111 Cl2 112.1(2) . . ?
Cl1 C111 H11A 109.2 . . ?
Cl2 C111 H11A 109.2 . . ?
Cl1 C111 H11B 109.2 . . ?
Cl2 C111 H11B 109.2 . . ?
H11A C111 H11B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 B2 N1 C10 -172.8(2) 3_866 . . . ?
C1 B2 N1 C10 -53.3(3) . . . . ?
C5 B2 N1 C10 73.6(3) . . . . ?
N2 B2 N1 N2 31.6(3) 3_866 . . . ?
C1 B2 N1 N2 151.1(2) . . . . ?
C5 B2 N1 N2 -82.0(3) . . . . ?
C10 N1 N2 C9 0.4(3) . . . . ?
B2 N1 N2 C9 159.5(2) . . . . ?
C10 N1 N2 B2 163.6(2) . . . 3_866 ?
B2 N1 N2 B2 -37.4(4) . . . 3_866 ?
N1 B2 C1 C2 -53.8(3) . . . . ?
N2 B2 C1 C2 61.9(3) 3_866 . . . ?
C5 B2 C1 C2 -174.3(2) . . . . ?
B2 C1 C2 C3 -176.2(3) . . . . ?
C1 C2 C3 C4 -62.0(4) . . . . ?
N1 B2 C5 C6 -176.7(2) . . . . ?
N2 B2 C5 C6 71.7(3) 3_866 . . . ?
C1 B2 C5 C6 -53.7(3) . . . . ?
B2 C5 C6 C7 -179.4(2) . . . . ?
C5 C6 C7 C8 -175.3(3) . . . . ?
N1 N2 C9 C11 -0.4(3) . . . . ?
B2 N2 C9 C11 -162.9(2) 3_866 . . . ?
N2 N1 C10 C11 -0.3(3) . . . . ?
B2 N1 C10 C11 -158.9(3) . . . . ?
N1 C10 C11 C9 0.1(3) . . . . ?
N1 C10 C11 C12 178.9(3) . . . . ?
N2 C9 C11 C10 0.2(3) . . . . ?
N2 C9 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -153(4) . . . . ?
C9 C11 C12 C13 26(4) . . . . ?
C11 C12 C13 C14 -38(13) . . . . ?
C12 C13 C14 C15 59(10) . . . . ?
C12 C13 C14 C19 -121(10) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C17 B1 178.3(3) . . . . ?
C20 B1 C17 C16 20.6(4) . . . . ?
C29 B1 C17 C16 -159.1(3) . . . . ?
C20 B1 C17 C18 -159.5(3) . . . . ?
C29 B1 C17 C18 20.9(4) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
B1 C17 C18 C19 179.9(3) . . . . ?
C17 C18 C19 C14 2.0(4) . . . . ?
C15 C14 C19 C18 -1.9(4) . . . . ?
C13 C14 C19 C18 177.5(3) . . . . ?
C17 B1 C20 C25 -120.9(3) . . . . ?
C29 B1 C20 C25 58.7(4) . . . . ?
C17 B1 C20 C21 53.5(4) . . . . ?
C29 B1 C20 C21 -126.9(3) . . . . ?
C25 C20 C21 C22 2.4(4) . . . . ?
B1 C20 C21 C22 -172.2(3) . . . . ?
C25 C20 C21 C26 -174.4(3) . . . . ?
B1 C20 C21 C26 11.0(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C26 C21 C22 C23 176.7(3) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C21 C22 C23 C27 177.8(3) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C27 C23 C24 C25 -178.3(3) . . . . ?
C23 C24 C25 C20 1.1(4) . . . . ?
C23 C24 C25 C28 178.7(3) . . . . ?
C21 C20 C25 C24 -2.9(4) . . . . ?
B1 C20 C25 C24 171.7(3) . . . . ?
C21 C20 C25 C28 179.7(3) . . . . ?
B1 C20 C25 C28 -5.8(4) . . . . ?
C17 B1 C29 C30 -118.8(3) . . . . ?
C20 B1 C29 C30 61.6(4) . . . . ?
C17 B1 C29 C34 56.1(4) . . . . ?
C20 B1 C29 C34 -123.5(3) . . . . ?
C34 C29 C30 C31 -1.5(4) . . . . ?
B1 C29 C30 C31 173.5(3) . . . . ?
C34 C29 C30 C35 -177.5(3) . . . . ?
B1 C29 C30 C35 -2.5(4) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C35 C30 C31 C32 177.3(3) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C30 C31 C32 C36 179.4(3) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C36 C32 C33 C34 -179.9(3) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C32 C33 C34 C37 178.1(3) . . . . ?
C30 C29 C34 C33 1.1(4) . . . . ?
B1 C29 C34 C33 -174.0(3) . . . . ?
C30 C29 C34 C37 -177.1(3) . . . . ?
B1 C29 C34 C37 7.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_rm143
_database_code_depnum_ccdc_archive 'CCDC 1043936'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 B2 F2 N2'
_chemical_formula_weight         540.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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                   13.8290(4)
_cell_length_b                   16.4725(3)
_cell_length_c                   14.2509(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.352(3)
_cell_angle_gamma                90.00
_cell_volume                     2957.50(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5829
_cell_measurement_theta_min      4.3300
_cell_measurement_theta_max      71.1170

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20171
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         71.46
_reflns_number_total             5690
_reflns_number_gt                4368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.1303P)²+1.2262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5690
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.2224
_refine_ls_wR_factor_gt          0.2028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.45670(16) 0.09563(11) 0.27098(12) 0.0650(5) Uani 1 1 d . . .
F2 F 0.33721(14) 0.19009(12) 0.26405(12) 0.0694(5) Uani 1 1 d . . .
B1 B 0.4225(3) 0.1444(2) 0.3278(2) 0.0483(7) Uani 1 1 d . . .
B2 B 0.88780(19) 0.09812(17) 1.19958(18) 0.0337(5) Uani 1 1 d . . .
N1 N 0.51397(18) 0.20206(14) 0.39721(15) 0.0486(6) Uani 1 1 d . . .
N2 N 0.39262(17) 0.09462(14) 0.40408(15) 0.0452(5) Uani 1 1 d . . .
C1 C 0.5617(3) 0.26094(18) 0.3662(2) 0.0606(8) Uani 1 1 d . . .
H1 H 0.5451 0.2739 0.2962 0.073 Uiso 1 1 calc R . .
C2 C 0.6381(3) 0.3000(2) 0.4496(3) 0.0735(10) Uani 1 1 d . . .
H2 H 0.6803 0.3449 0.4473 0.088 Uiso 1 1 calc R . .
C3 C 0.6415(2) 0.26134(17) 0.5370(2) 0.0534(7) Uani 1 1 d . . .
H3 H 0.6873 0.2740 0.6062 0.064 Uiso 1 1 calc R . .
C4 C 0.5648(2) 0.20017(16) 0.50441(18) 0.0453(6) Uani 1 1 d . . .
C5 C 0.53389(19) 0.14435(16) 0.56025(17) 0.0422(6) Uani 1 1 d . . .
C6 C 0.44688(19) 0.09294(16) 0.51060(18) 0.0421(6) Uani 1 1 d . . .
C7 C 0.3971(2) 0.03617(18) 0.5499(2) 0.0503(7) Uani 1 1 d . . .
H7 H 0.4176 0.0227 0.6203 0.060 Uiso 1 1 calc R . .
C8 C 0.3136(2) 0.0039(2) 0.4676(2) 0.0559(7) Uani 1 1 d . . .
H8 H 0.2652 -0.0360 0.4702 0.067 Uiso 1 1 calc R . .
C9 C 0.3130(2) 0.04047(18) 0.3793(2) 0.0524(7) Uani 1 1 d . . .
H9 H 0.2633 0.0288 0.3111 0.063 Uiso 1 1 calc R . .
C10 C 0.5937(2) 0.13713(17) 0.66834(18) 0.0443(6) Uani 1 1 d . . .
C11 C 0.6516(2) 0.12764(16) 0.75758(18) 0.0460(6) Uani 1 1 d . . .
C12 C 0.71729(19) 0.11668(16) 0.86451(17) 0.0401(5) Uani 1 1 d . . .
C13 C 0.78649(19) 0.17837(15) 0.92013(17) 0.0400(5) Uani 1 1 d . . .
H13 H 0.7965 0.2247 0.8854 0.048 Uiso 1 1 calc R . .
C14 C 0.84024(19) 0.17193(15) 1.02570(17) 0.0388(5) Uani 1 1 d . . .
H14 H 0.8837 0.2157 1.0633 0.047 Uiso 1 1 calc R . .
C15 C 0.83249(17) 0.10283(14) 1.07868(16) 0.0338(5) Uani 1 1 d . . .
C16 C 0.76924(18) 0.03908(15) 1.02080(17) 0.0375(5) Uani 1 1 d . . .
H16 H 0.7669 -0.0102 1.0544 0.045 Uiso 1 1 calc R . .
C17 C 0.70996(19) 0.04601(16) 0.91565(17) 0.0411(6) Uani 1 1 d . . .
H17 H 0.6646 0.0030 0.8784 0.049 Uiso 1 1 calc R . .
C18 C 0.89710(18) 0.17929(14) 1.26130(16) 0.0364(5) Uani 1 1 d . . .
C19 C 0.8074(2) 0.22888(17) 1.24250(18) 0.0454(6) Uani 1 1 d . . .
C20 C 0.8191(2) 0.30356(17) 1.2918(2) 0.0510(7) Uani 1 1 d . . .
H20 H 0.7581 0.3361 1.2780 0.061 Uiso 1 1 calc R . .
C21 C 0.9173(2) 0.33177(17) 1.3603(2) 0.0502(6) Uani 1 1 d . . .
C22 C 1.0045(2) 0.28200(16) 1.38049(19) 0.0441(6) Uani 1 1 d . . .
H22 H 1.0723 0.3000 1.4280 0.053 Uiso 1 1 calc R . .
C23 C 0.99623(18) 0.20715(15) 1.33387(17) 0.0371(5) Uani 1 1 d . . .
C24 C 0.6957(2) 0.2016(2) 1.1747(2) 0.0682(10) Uani 1 1 d . . .
H24A H 0.6618 0.1802 1.2178 0.102 Uiso 1 1 calc R . .
H24B H 0.6984 0.1590 1.1278 0.102 Uiso 1 1 calc R . .
H24C H 0.6548 0.2478 1.1346 0.102 Uiso 1 1 calc R . .
C25 C 0.9299(3) 0.4127(2) 1.4134(3) 0.0791(11) Uani 1 1 d . . .
H25A H 0.9348 0.4045 1.4833 0.119 Uiso 1 1 calc R . .
H25B H 0.8683 0.4470 1.3746 0.119 Uiso 1 1 calc R . .
H25C H 0.9946 0.4393 1.4167 0.119 Uiso 1 1 calc R . .
C26 C 1.09708(19) 0.15867(16) 1.3611(2) 0.0482(6) Uani 1 1 d . . .
H26A H 1.1166 0.1584 1.3024 0.072 Uiso 1 1 calc R . .
H26B H 1.0856 0.1028 1.3779 0.072 Uiso 1 1 calc R . .
H26C H 1.1544 0.1834 1.4208 0.072 Uiso 1 1 calc R . .
C27 C 0.93540(17) 0.01579(14) 1.25443(15) 0.0318(5) Uani 1 1 d . . .
C28 C 0.90875(17) -0.01597(14) 1.33284(15) 0.0345(5) Uani 1 1 d . . .
C29 C 0.96101(19) -0.08386(15) 1.38819(16) 0.0393(5) Uani 1 1 d . . .
H29 H 0.9409 -0.1049 1.4396 0.047 Uiso 1 1 calc R . .
C30 C 1.0412(2) -0.12195(15) 1.37119(17) 0.0401(5) Uani 1 1 d . . .
C31 C 1.06675(18) -0.09177(14) 1.29311(17) 0.0381(5) Uani 1 1 d . . .
H31 H 1.1217 -0.1172 1.2802 0.046 Uiso 1 1 calc R . .
C32 C 1.01419(18) -0.02545(14) 1.23330(16) 0.0345(5) Uani 1 1 d . . .
C33 C 0.8216(2) 0.02155(18) 1.3560(2) 0.0479(6) Uani 1 1 d . . .
H33A H 0.8147 -0.0081 1.4125 0.072 Uiso 1 1 calc R . .
H33B H 0.7544 0.0187 1.2946 0.072 Uiso 1 1 calc R . .
H33C H 0.8389 0.0784 1.3760 0.072 Uiso 1 1 calc R . .
C34 C 1.0996(2) -0.19423(17) 1.4343(2) 0.0550(7) Uani 1 1 d . . .
H34A H 1.0717 -0.2068 1.4857 0.083 Uiso 1 1 calc R . .
H34B H 1.1754 -0.1816 1.4692 0.083 Uiso 1 1 calc R . .
H34C H 1.0895 -0.2411 1.3889 0.083 Uiso 1 1 calc R . .
C35 C 1.0459(2) 0.00160(18) 1.14857(19) 0.0478(6) Uani 1 1 d . . .
H35A H 1.1120 -0.0255 1.1568 0.072 Uiso 1 1 calc R . .
H35B H 1.0566 0.0605 1.1524 0.072 Uiso 1 1 calc R . .
H35C H 0.9897 -0.0127 1.0815 0.072 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.357(3) . ?
F2 B1 1.378(3) . ?
B1 N2 1.547(4) . ?
B1 N1 1.564(4) . ?
B2 C27 1.568(3) . ?
B2 C15 1.573(3) . ?
B2 C18 1.576(3) . ?
N1 C1 1.347(4) . ?
N1 C4 1.394(3) . ?
N2 C9 1.346(4) . ?
N2 C6 1.389(3) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.401(4) . ?
C5 C10 1.421(3) . ?
C6 C7 1.407(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.201(3) . ?
C11 C12 1.428(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.399(4) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.411(3) . ?
C18 C19 1.416(3) . ?
C19 C20 1.392(4) . ?
C19 C24 1.513(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 C25 1.507(4) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C26 1.512(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.413(3) . ?
C27 C32 1.418(3) . ?
C28 C29 1.387(3) . ?
C28 C33 1.508(3) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(3) . ?
C30 C34 1.509(3) . ?
C31 C32 1.392(3) . ?
C31 H31 0.9500 . ?
C32 C35 1.512(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
F1 B1 F2 110.1(2) . . ?
F1 B1 N2 111.4(2) . . ?
F2 B1 N2 110.4(2) . . ?
F1 B1 N1 110.3(2) . . ?
F2 B1 N1 109.5(2) . . ?
N2 B1 N1 105.0(2) . . ?
C27 B2 C15 120.2(2) . . ?
C27 B2 C18 122.31(19) . . ?
C15 B2 C18 117.4(2) . . ?
C1 N1 C4 106.4(2) . . ?
C1 N1 B1 127.4(2) . . ?
C4 N1 B1 126.2(2) . . ?
C9 N2 C6 106.8(2) . . ?
C9 N2 B1 126.4(2) . . ?
C6 N2 B1 126.7(2) . . ?
N1 C1 C2 111.0(3) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C1 C2 C3 106.9(3) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 N1 120.4(2) . . ?
C5 C4 C3 131.0(2) . . ?
N1 C4 C3 108.6(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 C10 119.7(2) . . ?
C6 C5 C10 119.5(2) . . ?
N2 C6 C5 120.3(2) . . ?
N2 C6 C7 108.4(2) . . ?
C5 C6 C7 131.3(2) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.5(2) . . ?
N2 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
C11 C10 C5 173.9(3) . . ?
C10 C11 C12 178.1(3) . . ?
C13 C12 C17 119.3(2) . . ?
C13 C12 C11 120.0(2) . . ?
C17 C12 C11 120.7(2) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.7(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 B2 121.5(2) . . ?
C16 C15 B2 120.9(2) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C23 C18 C19 117.5(2) . . ?
C23 C18 B2 121.1(2) . . ?
C19 C18 B2 121.3(2) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 C24 117.5(2) . . ?
C18 C19 C24 122.2(2) . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 117.6(2) . . ?
C20 C21 C25 121.8(3) . . ?
C22 C21 C25 120.6(3) . . ?
C23 C22 C21 122.4(2) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C18 120.3(2) . . ?
C22 C23 C26 117.6(2) . . ?
C18 C23 C26 122.1(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.7(2) . . ?
C28 C27 B2 121.4(2) . . ?
C32 C27 B2 120.7(2) . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 C33 118.8(2) . . ?
C27 C28 C33 120.9(2) . . ?
C30 C29 C28 122.3(2) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 117.8(2) . . ?
C29 C30 C34 121.7(2) . . ?
C31 C30 C34 120.5(2) . . ?
C30 C31 C32 122.0(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C27 119.9(2) . . ?
C31 C32 C35 118.0(2) . . ?
C27 C32 C35 122.0(2) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 N1 C1 64.6(4) . . . . ?
F2 B1 N1 C1 -56.7(4) . . . . ?
N2 B1 N1 C1 -175.3(3) . . . . ?
F1 B1 N1 C4 -112.8(3) . . . . ?
F2 B1 N1 C4 125.8(3) . . . . ?
N2 B1 N1 C4 7.3(3) . . . . ?
F1 B1 N2 C9 -65.0(3) . . . . ?
F2 B1 N2 C9 57.7(4) . . . . ?
N1 B1 N2 C9 175.7(2) . . . . ?
F1 B1 N2 C6 110.3(3) . . . . ?
F2 B1 N2 C6 -127.1(3) . . . . ?
N1 B1 N2 C6 -9.1(3) . . . . ?
C4 N1 C1 C2 -3.0(4) . . . . ?
B1 N1 C1 C2 179.1(3) . . . . ?
N1 C1 C2 C3 2.7(4) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 N1 C4 C5 -179.3(3) . . . . ?
B1 N1 C4 C5 -1.5(4) . . . . ?
C1 N1 C4 C3 2.2(3) . . . . ?
B1 N1 C4 C3 -179.9(2) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C2 C3 C4 N1 -0.6(3) . . . . ?
N1 C4 C5 C6 -4.3(4) . . . . ?
C3 C4 C5 C6 173.7(3) . . . . ?
N1 C4 C5 C10 173.2(2) . . . . ?
C3 C4 C5 C10 -8.8(4) . . . . ?
C9 N2 C6 C5 -178.9(2) . . . . ?
B1 N2 C6 C5 5.1(4) . . . . ?
C9 N2 C6 C7 -0.3(3) . . . . ?
B1 N2 C6 C7 -176.3(2) . . . . ?
C4 C5 C6 N2 2.6(4) . . . . ?
C10 C5 C6 N2 -174.9(2) . . . . ?
C4 C5 C6 C7 -175.6(3) . . . . ?
C10 C5 C6 C7 6.9(4) . . . . ?
N2 C6 C7 C8 0.1(3) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 N2 C9 C8 0.5(3) . . . . ?
B1 N2 C9 C8 176.5(2) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
C4 C5 C10 C11 -72(3) . . . . ?
C6 C5 C10 C11 106(3) . . . . ?
C5 C10 C11 C12 -161(7) . . . . ?
C10 C11 C12 C13 -107(9) . . . . ?
C10 C11 C12 C17 71(9) . . . . ?
C17 C12 C13 C14 -5.2(4) . . . . ?
C11 C12 C13 C14 172.1(2) . . . . ?
C12 C13 C14 C15 3.9(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 B2 -175.9(2) . . . . ?
C27 B2 C15 C14 -144.9(2) . . . . ?
C18 B2 C15 C14 32.6(3) . . . . ?
C27 B2 C15 C16 38.3(3) . . . . ?
C18 B2 C15 C16 -144.2(2) . . . . ?
C14 C15 C16 C17 -4.7(4) . . . . ?
B2 C15 C16 C17 172.2(2) . . . . ?
C15 C16 C17 C12 3.4(4) . . . . ?
C13 C12 C17 C16 1.6(4) . . . . ?
C11 C12 C17 C16 -175.6(2) . . . . ?
C27 B2 C18 C23 52.4(3) . . . . ?
C15 B2 C18 C23 -125.0(2) . . . . ?
C27 B2 C18 C19 -130.6(2) . . . . ?
C15 B2 C18 C19 51.9(3) . . . . ?
C23 C18 C19 C20 2.4(4) . . . . ?
B2 C18 C19 C20 -174.6(2) . . . . ?
C23 C18 C19 C24 -173.7(3) . . . . ?
B2 C18 C19 C24 9.3(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C24 C19 C20 C21 176.0(3) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C19 C20 C21 C25 179.8(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C25 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C18 1.3(4) . . . . ?
C21 C22 C23 C26 179.4(3) . . . . ?
C19 C18 C23 C22 -2.9(4) . . . . ?
B2 C18 C23 C22 174.1(2) . . . . ?
C19 C18 C23 C26 179.1(2) . . . . ?
B2 C18 C23 C26 -3.9(4) . . . . ?
C15 B2 C27 C28 -128.0(2) . . . . ?
C18 B2 C27 C28 54.6(3) . . . . ?
C15 B2 C27 C32 57.8(3) . . . . ?
C18 B2 C27 C32 -119.6(2) . . . . ?
C32 C27 C28 C29 1.8(3) . . . . ?
B2 C27 C28 C29 -172.6(2) . . . . ?
C32 C27 C28 C33 -176.6(2) . . . . ?
B2 C27 C28 C33 9.1(3) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C33 C28 C29 C30 179.6(2) . . . . ?
C28 C29 C30 C31 -2.2(3) . . . . ?
C28 C29 C30 C34 178.1(2) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C34 C30 C31 C32 179.7(2) . . . . ?
C30 C31 C32 C27 3.0(3) . . . . ?
C30 C31 C32 C35 -178.5(2) . . . . ?
C28 C27 C32 C31 -3.8(3) . . . . ?
B2 C27 C32 C31 170.6(2) . . . . ?
C28 C27 C32 C35 177.8(2) . . . . ?
B2 C27 C32 C35 -7.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        71.46
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.057
