# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_rm071
#TrackingRef 'rm071.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H50 B2 N4'
_chemical_formula_weight         536.40

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9014(14)
_cell_length_b                   12.1457(14)
_cell_length_c                   15.3957(19)
_cell_angle_alpha                76.110(10)
_cell_angle_beta                 87.689(11)
_cell_angle_gamma                71.391(12)
_cell_volume                     1702.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2134
_cell_measurement_theta_min      3.2513
_cell_measurement_theta_max      26.3705

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_min  0.9862
_exptl_absorpt_correction_T_max  0.9916
_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       \w/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            12606
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5999
_reflns_number_gt                2288
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.009(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5999
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.3760
_refine_ls_wR_factor_gt          0.2679
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 -0.0230(9) 0.1439(6) 0.4731(4) 0.107(2) Uani 1 1 d . . .
B2 B 0.8527(6) 0.4904(4) 0.9608(4) 0.0698(14) Uani 1 1 d . . .
N1 N 0.0651(4) -0.0669(3) 0.5851(3) 0.0837(12) Uani 1 1 d . . .
N2 N 0.0484(5) 0.0505(3) 0.5617(3) 0.0875(13) Uani 1 1 d . . .
N3 N 0.8957(4) 0.6078(3) 0.9521(2) 0.0640(9) Uani 1 1 d . . .
N4 N 1.0170(4) 0.6149(3) 0.9849(2) 0.0641(10) Uani 1 1 d . . .
C1 C 0.0809(11) 0.2065(7) 0.4231(5) 0.138(3) Uani 1 1 d . . .
H1A H 0.0336 0.2591 0.3657 0.166 Uiso 1 1 calc R . .
H1B H 0.0981 0.2585 0.4592 0.166 Uiso 1 1 calc R . .
C2 C 0.2203(11) 0.1274(8) 0.4038(6) 0.150(3) Uani 1 1 d . . .
H2A H 0.2056 0.0785 0.3642 0.181 Uiso 1 1 calc R . .
H2B H 0.2681 0.0724 0.4603 0.181 Uiso 1 1 calc R . .
C3 C 0.3185(17) 0.2030(12) 0.3567(9) 0.228(5) Uani 1 1 d . . .
H3A H 0.2794 0.2465 0.2954 0.274 Uiso 1 1 calc R . .
H3B H 0.3175 0.2631 0.3905 0.274 Uiso 1 1 calc R . .
C4 C 0.4591(14) 0.1310(17) 0.3521(10) 0.297(9) Uani 1 1 d . . .
H4A H 0.5017 0.0946 0.4128 0.446 Uiso 1 1 calc R . .
H4B H 0.5141 0.1799 0.3180 0.446 Uiso 1 1 calc R . .
H4C H 0.4600 0.0679 0.3224 0.446 Uiso 1 1 calc R . .
C5 C -0.1657(13) 0.2454(6) 0.4913(6) 0.160(4) Uani 1 1 d . . .
H5A H -0.1386 0.2867 0.5326 0.192 Uiso 1 1 calc R . .
H5B H -0.1985 0.3052 0.4339 0.192 Uiso 1 1 calc R . .
C6 C -0.2888(14) 0.2084(10) 0.5287(7) 0.198(5) Uani 1 1 d . . .
H6A H -0.2611 0.1506 0.5875 0.238 Uiso 1 1 calc R . .
H6B H -0.3217 0.1696 0.4879 0.238 Uiso 1 1 calc R . .
C7 C -0.411(3) 0.324(2) 0.5397(16) 0.341(16) Uani 1 1 d . . .
H7A H -0.3841 0.3580 0.5860 0.409 Uiso 1 1 calc R . .
H7B H -0.4336 0.3858 0.4824 0.409 Uiso 1 1 calc R . .
C8 C -0.533(3) 0.283(3) 0.5667(17) 0.47(3) Uani 1 1 d . . .
H8A H -0.5703 0.2653 0.5155 0.703 Uiso 1 1 calc R . .
H8B H -0.6070 0.3454 0.5874 0.703 Uiso 1 1 calc R . .
H8C H -0.5024 0.2103 0.6153 0.703 Uiso 1 1 calc R . .
C9 C 0.1051(7) 0.0758(4) 0.6295(3) 0.0968(17) Uani 1 1 d . . .
H9 H 0.1079 0.1531 0.6300 0.116 Uiso 1 1 calc R . .
C10 C 0.1582(5) -0.0236(4) 0.6972(3) 0.0769(13) Uani 1 1 d . . .
C11 C 0.1308(7) -0.1112(4) 0.6660(3) 0.0973(17) Uani 1 1 d . . .
H11 H 0.1552 -0.1927 0.6978 0.117 Uiso 1 1 calc R . .
C12 C 0.2322(5) -0.0364(4) 0.7822(3) 0.0727(12) Uani 1 1 d . . .
C13 C 0.2386(6) 0.0636(4) 0.8079(3) 0.0867(14) Uani 1 1 d . . .
H13 H 0.1971 0.1409 0.7699 0.104 Uiso 1 1 calc R . .
C14 C 0.3053(6) 0.0514(6) 0.8888(4) 0.0945(16) Uani 1 1 d . . .
H14 H 0.3098 0.1206 0.9055 0.113 Uiso 1 1 calc R . .
C15 C 0.3648(7) -0.0595(6) 0.9449(4) 0.1037(18) Uani 1 1 d . . .
H15 H 0.4092 -0.0668 1.0004 0.124 Uiso 1 1 calc R . .
C16 C 0.3602(6) -0.1593(5) 0.9208(4) 0.0988(17) Uani 1 1 d . . .
H16 H 0.4031 -0.2366 0.9585 0.119 Uiso 1 1 calc R . .
C17 C 0.2910(6) -0.1457(5) 0.8395(3) 0.0902(15) Uani 1 1 d . . .
H17 H 0.2848 -0.2149 0.8236 0.108 Uiso 1 1 calc R . .
C18 C 0.8338(5) 0.4706(4) 0.8627(3) 0.0763(13) Uani 1 1 d . . .
H18A H 0.8033 0.3988 0.8708 0.092 Uiso 1 1 calc R . .
H18B H 0.7542 0.5396 0.8306 0.092 Uiso 1 1 calc R . .
C19 C 0.9574(6) 0.4557(4) 0.8027(4) 0.0924(16) Uani 1 1 d . . .
H19A H 1.0383 0.3875 0.8343 0.111 Uiso 1 1 calc R . .
H19B H 0.9866 0.5284 0.7920 0.111 Uiso 1 1 calc R . .
C20 C 0.9300(8) 0.4341(5) 0.7115(4) 0.113(2) Uani 1 1 d . . .
H20A H 0.9050 0.3594 0.7218 0.135 Uiso 1 1 calc R . .
H20B H 0.8470 0.5006 0.6805 0.135 Uiso 1 1 calc R . .
C21 C 1.0565(10) 0.4242(6) 0.6508(5) 0.140(3) Uani 1 1 d . . .
H21A H 1.0788 0.4994 0.6375 0.209 Uiso 1 1 calc R . .
H21B H 1.0327 0.4082 0.5949 0.209 Uiso 1 1 calc R . .
H21C H 1.1394 0.3586 0.6810 0.209 Uiso 1 1 calc R . .
C22 C 0.7123(5) 0.4980(4) 1.0169(3) 0.0750(13) Uani 1 1 d . . .
H22A H 0.6344 0.5677 0.9838 0.090 Uiso 1 1 calc R . .
H22B H 0.6860 0.4257 1.0174 0.090 Uiso 1 1 calc R . .
C23 C 0.7150(6) 0.5085(5) 1.1125(4) 0.0949(16) Uani 1 1 d . . .
H23A H 0.7377 0.5820 1.1130 0.114 Uiso 1 1 calc R . .
H23B H 0.7925 0.4394 1.1467 0.114 Uiso 1 1 calc R . .
C24 C 0.5745(7) 0.5129(6) 1.1601(4) 0.118(2) Uani 1 1 d . . .
H24A H 0.4981 0.5852 1.1286 0.141 Uiso 1 1 calc R . .
H24B H 0.5481 0.4422 1.1561 0.141 Uiso 1 1 calc R . .
C25 C 0.5823(9) 0.5149(9) 1.2539(5) 0.175(3) Uani 1 1 d . . .
H25A H 0.6628 0.4472 1.2846 0.262 Uiso 1 1 calc R . .
H25B H 0.4936 0.5089 1.2821 0.262 Uiso 1 1 calc R . .
H25C H 0.5958 0.5899 1.2582 0.262 Uiso 1 1 calc R . .
C26 C 0.8171(5) 0.7176(3) 0.9118(3) 0.0747(13) Uani 1 1 d . . .
H26 H 0.7262 0.7370 0.8836 0.090 Uiso 1 1 calc R . .
C27 C 0.8826(4) 0.7999(3) 0.9158(3) 0.0612(11) Uani 1 1 d . . .
C28 C 1.0099(5) 0.7307(3) 0.9625(3) 0.0735(12) Uani 1 1 d . . .
H28 H 1.0817 0.7608 0.9767 0.088 Uiso 1 1 calc R . .
C29 C 0.8308(5) 0.9310(3) 0.8794(3) 0.0635(11) Uani 1 1 d . . .
C30 C 0.9137(5) 1.0015(3) 0.8877(3) 0.0759(13) Uani 1 1 d . . .
H30 H 1.0055 0.9648 0.9167 0.091 Uiso 1 1 calc R . .
C31 C 0.8646(6) 1.1240(4) 0.8544(4) 0.0867(15) Uani 1 1 d . . .
H31 H 0.9221 1.1707 0.8619 0.104 Uiso 1 1 calc R . .
C32 C 0.7339(7) 1.1788(4) 0.8108(4) 0.0935(16) Uani 1 1 d . . .
H32 H 0.7025 1.2628 0.7861 0.112 Uiso 1 1 calc R . .
C33 C 0.6484(6) 1.1118(4) 0.8027(4) 0.0943(16) Uani 1 1 d . . .
H33 H 0.5561 1.1493 0.7746 0.113 Uiso 1 1 calc R . .
C34 C 0.6995(6) 0.9874(4) 0.8367(3) 0.0840(14) Uani 1 1 d . . .
H34 H 0.6414 0.9409 0.8300 0.101 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.150(7) 0.084(4) 0.091(4) -0.008(3) -0.053(4) -0.044(4)
B2 0.065(3) 0.043(2) 0.096(4) -0.010(2) -0.017(3) -0.013(2)
N1 0.103(3) 0.065(2) 0.082(3) -0.0087(19) -0.032(2) -0.027(2)
N2 0.120(4) 0.071(2) 0.074(3) -0.009(2) -0.027(2) -0.037(2)
N3 0.062(2) 0.0446(17) 0.082(2) -0.0075(16) -0.0199(17) -0.0154(16)
N4 0.056(2) 0.0462(17) 0.090(2) -0.0124(16) -0.0157(18) -0.0172(16)
C1 0.196(9) 0.126(5) 0.108(5) 0.002(4) -0.047(5) -0.089(6)
C2 0.164(8) 0.149(7) 0.131(6) -0.012(5) -0.012(6) -0.052(7)
C3 0.244(15) 0.237(12) 0.206(11) -0.001(9) -0.066(11) -0.108(13)
C4 0.112(9) 0.49(3) 0.287(17) -0.142(17) 0.016(10) -0.061(13)
C5 0.231(11) 0.083(4) 0.144(7) -0.036(4) -0.090(7) -0.002(6)
C6 0.217(13) 0.198(11) 0.154(8) -0.082(8) -0.035(8) 0.002(10)
C7 0.37(3) 0.268(18) 0.226(17) -0.084(13) -0.084(19) 0.15(2)
C8 0.45(5) 0.54(5) 0.26(2) -0.25(3) -0.16(3) 0.19(4)
C9 0.138(5) 0.067(3) 0.085(3) -0.012(3) -0.043(3) -0.031(3)
C10 0.085(3) 0.083(3) 0.067(3) -0.017(3) -0.010(2) -0.031(3)
C11 0.141(5) 0.071(3) 0.078(3) -0.005(3) -0.041(3) -0.036(3)
C12 0.071(3) 0.083(3) 0.067(3) -0.017(2) -0.011(2) -0.027(3)
C13 0.094(4) 0.080(3) 0.089(3) -0.023(3) -0.015(3) -0.028(3)
C14 0.092(4) 0.107(4) 0.097(4) -0.040(3) -0.016(3) -0.036(3)
C15 0.105(5) 0.124(5) 0.085(4) -0.024(4) -0.025(3) -0.038(4)
C16 0.103(4) 0.097(4) 0.091(4) -0.012(3) -0.034(3) -0.026(3)
C17 0.102(4) 0.092(4) 0.076(3) -0.016(3) -0.020(3) -0.031(3)
C18 0.073(3) 0.062(2) 0.095(3) -0.015(2) -0.020(3) -0.024(2)
C19 0.094(4) 0.075(3) 0.115(4) -0.021(3) -0.018(3) -0.034(3)
C20 0.158(6) 0.107(4) 0.094(4) -0.029(3) -0.004(4) -0.067(4)
C21 0.204(8) 0.116(5) 0.119(5) -0.039(4) 0.029(5) -0.074(5)
C22 0.064(3) 0.057(2) 0.097(4) -0.013(2) -0.015(2) -0.012(2)
C23 0.069(4) 0.104(4) 0.104(4) -0.026(3) -0.016(3) -0.014(3)
C24 0.090(5) 0.122(5) 0.118(5) -0.032(4) -0.014(4) 0.000(4)
C25 0.139(7) 0.230(9) 0.114(6) -0.037(6) -0.009(5) -0.004(6)
C26 0.069(3) 0.050(2) 0.098(3) -0.008(2) -0.029(2) -0.013(2)
C27 0.060(3) 0.049(2) 0.074(3) -0.0176(19) -0.005(2) -0.015(2)
C28 0.067(3) 0.051(2) 0.099(3) -0.012(2) -0.017(2) -0.016(2)
C29 0.072(3) 0.045(2) 0.073(3) -0.0154(19) -0.007(2) -0.016(2)
C30 0.068(3) 0.052(2) 0.104(4) -0.015(2) -0.006(3) -0.017(2)
C31 0.088(4) 0.051(2) 0.118(4) -0.011(2) -0.006(3) -0.023(3)
C32 0.108(5) 0.051(2) 0.110(4) -0.004(3) 0.000(3) -0.020(3)
C33 0.091(4) 0.061(3) 0.113(4) -0.002(3) -0.034(3) -0.010(3)
C34 0.091(4) 0.058(2) 0.097(4) -0.009(2) -0.031(3) -0.019(3)

_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 C1 1.544(11) . ?
B1 N2 1.572(8) . ?
B1 N1 1.591(7) 2_556 ?
B1 C5 1.617(13) . ?
B2 N4 1.587(6) 2_767 ?
B2 N3 1.589(5) . ?
B2 C22 1.597(7) . ?
B2 C18 1.612(7) . ?
N1 C11 1.336(6) . ?
N1 N2 1.341(5) . ?
N1 B1 1.591(7) 2_556 ?
N2 C9 1.346(6) . ?
N3 C26 1.322(5) . ?
N3 N4 1.357(4) . ?
N4 C28 1.345(5) . ?
N4 B2 1.587(6) 2_767 ?
C1 C2 1.475(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.584(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.397(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.479(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.58(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.45(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.363(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(6) . ?
C10 C12 1.477(6) . ?
C11 H11 0.9500 . ?
C12 C17 1.366(7) . ?
C12 C13 1.384(6) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.494(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.538(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.508(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.538(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.455(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(6) . ?
C27 C29 1.479(5) . ?
C28 H28 0.9500 . ?
C29 C34 1.370(6) . ?
C29 C30 1.389(6) . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 N2 111.6(6) . . ?
C1 B1 N1 110.9(6) . 2_556 ?
N2 B1 N1 104.5(4) . 2_556 ?
C1 B1 C5 108.5(7) . . ?
N2 B1 C5 112.4(6) . . ?
N1 B1 C5 109.0(5) 2_556 . ?
N4 B2 N3 104.7(3) 2_767 . ?
N4 B2 C22 109.2(4) 2_767 . ?
N3 B2 C22 110.4(3) . . ?
N4 B2 C18 110.3(3) 2_767 . ?
N3 B2 C18 109.9(4) . . ?
C22 B2 C18 112.1(4) . . ?
C11 N1 N2 107.7(3) . . ?
C11 N1 B1 124.9(4) . 2_556 ?
N2 N1 B1 127.4(4) . 2_556 ?
N1 N2 C9 106.9(4) . . ?
N1 N2 B1 128.0(4) . . ?
C9 N2 B1 125.1(4) . . ?
C26 N3 N4 107.6(3) . . ?
C26 N3 B2 125.5(4) . . ?
N4 N3 B2 127.0(3) . . ?
C28 N4 N3 107.4(3) . . ?
C28 N4 B2 124.3(3) . 2_767 ?
N3 N4 B2 128.3(3) . 2_767 ?
C2 C1 B1 116.2(7) . . ?
C2 C1 H1A 108.2 . . ?
B1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
B1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 110.8(9) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 112.0(12) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
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 B1 118.6(7) . . ?
C6 C5 H5A 107.7 . . ?
B1 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
B1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C5 C6 C7 107.9(15) . . ?
C5 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C6 105(2) . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
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 C10 111.3(4) . . ?
N2 C9 H9 124.3 . . ?
C10 C9 H9 124.3 . . ?
C9 C10 C11 103.0(4) . . ?
C9 C10 C12 129.1(4) . . ?
C11 C10 C12 127.9(4) . . ?
N1 C11 C10 111.1(4) . . ?
N1 C11 H11 124.4 . . ?
C10 C11 H11 124.4 . . ?
C17 C12 C13 117.9(4) . . ?
C17 C12 C10 121.5(4) . . ?
C13 C12 C10 120.5(4) . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 122.2(5) . . ?
C12 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 B2 119.3(4) . . ?
C19 C18 H18A 107.5 . . ?
B2 C18 H18A 107.5 . . ?
C19 C18 H18B 107.5 . . ?
B2 C18 H18B 107.5 . . ?
H18A C18 H18B 107.0 . . ?
C18 C19 C20 115.4(5) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 113.8(6) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B2 119.0(4) . . ?
C23 C22 H22A 107.6 . . ?
B2 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
B2 C22 H22B 107.6 . . ?
H22A C22 H22B 107.0 . . ?
C22 C23 C24 114.3(4) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 113.4(6) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 111.8(4) . . ?
N3 C26 H26 124.1 . . ?
C27 C26 H26 124.1 . . ?
C26 C27 C28 103.2(3) . . ?
C26 C27 C29 128.7(4) . . ?
C28 C27 C29 128.1(4) . . ?
N4 C28 C27 110.1(4) . . ?
N4 C28 H28 124.9 . . ?
C27 C28 H28 124.9 . . ?
C34 C29 C30 117.7(4) . . ?
C34 C29 C27 121.3(4) . . ?
C30 C29 C27 121.1(4) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 121.9(4) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 N2 C9 0.2(6) . . . . ?
B1 N1 N2 C9 -177.0(6) 2_556 . . . ?
C11 N1 N2 B1 -179.8(6) . . . . ?
B1 N1 N2 B1 3.0(11) 2_556 . . . ?
C1 B1 N2 N1 -122.3(6) . . . . ?
N1 B1 N2 N1 -2.5(9) 2_556 . . . ?
C5 B1 N2 N1 115.6(6) . . . . ?
C1 B1 N2 C9 57.7(9) . . . . ?
N1 B1 N2 C9 177.6(5) 2_556 . . . ?
C5 B1 N2 C9 -64.4(9) . . . . ?
N4 B2 N3 C26 -179.5(4) 2_767 . . . ?
C22 B2 N3 C26 -62.2(6) . . . . ?
C18 B2 N3 C26 62.0(6) . . . . ?
N4 B2 N3 N4 -0.5(6) 2_767 . . . ?
C22 B2 N3 N4 116.9(4) . . . . ?
C18 B2 N3 N4 -119.0(4) . . . . ?
C26 N3 N4 C28 -0.7(5) . . . . ?
B2 N3 N4 C28 -179.9(4) . . . . ?
C26 N3 N4 B2 179.8(4) . . . 2_767 ?
B2 N3 N4 B2 0.6(7) . . . 2_767 ?
N2 B1 C1 C2 53.4(8) . . . . ?
N1 B1 C1 C2 -62.6(8) 2_556 . . . ?
C5 B1 C1 C2 177.7(6) . . . . ?
B1 C1 C2 C3 -177.3(7) . . . . ?
C1 C2 C3 C4 169.2(11) . . . . ?
C1 B1 C5 C6 172.7(8) . . . . ?
N2 B1 C5 C6 -63.5(9) . . . . ?
N1 B1 C5 C6 51.9(10) 2_556 . . . ?
B1 C5 C6 C7 179.9(11) . . . . ?
C5 C6 C7 C8 173.7(18) . . . . ?
N1 N2 C9 C10 -0.3(7) . . . . ?
B1 N2 C9 C10 179.7(5) . . . . ?
N2 C9 C10 C11 0.3(7) . . . . ?
N2 C9 C10 C12 178.3(5) . . . . ?
N2 N1 C11 C10 0.0(6) . . . . ?
B1 N1 C11 C10 177.3(5) 2_556 . . . ?
C9 C10 C11 N1 -0.2(7) . . . . ?
C12 C10 C11 N1 -178.2(5) . . . . ?
C9 C10 C12 C17 -173.7(5) . . . . ?
C11 C10 C12 C17 3.8(9) . . . . ?
C9 C10 C12 C13 9.1(9) . . . . ?
C11 C10 C12 C13 -173.4(5) . . . . ?
C17 C12 C13 C14 1.1(8) . . . . ?
C10 C12 C13 C14 178.5(5) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C14 C15 C16 C17 -1.5(9) . . . . ?
C13 C12 C17 C16 -2.0(8) . . . . ?
C10 C12 C17 C16 -179.3(5) . . . . ?
C15 C16 C17 C12 2.2(9) . . . . ?
N4 B2 C18 C19 -55.3(5) 2_767 . . . ?
N3 B2 C18 C19 59.7(5) . . . . ?
C22 B2 C18 C19 -177.2(4) . . . . ?
B2 C18 C19 C20 178.5(4) . . . . ?
C18 C19 C20 C21 177.7(5) . . . . ?
N4 B2 C22 C23 53.6(5) 2_767 . . . ?
N3 B2 C22 C23 -61.0(5) . . . . ?
C18 B2 C22 C23 176.1(4) . . . . ?
B2 C22 C23 C24 -179.0(4) . . . . ?
C22 C23 C24 C25 176.1(6) . . . . ?
N4 N3 C26 C27 0.5(5) . . . . ?
B2 N3 C26 C27 179.6(4) . . . . ?
N3 C26 C27 C28 0.0(5) . . . . ?
N3 C26 C27 C29 -179.9(4) . . . . ?
N3 N4 C28 C27 0.7(5) . . . . ?
B2 N4 C28 C27 -179.8(4) 2_767 . . . ?
C26 C27 C28 N4 -0.4(5) . . . . ?
C29 C27 C28 N4 179.5(4) . . . . ?
C26 C27 C29 C34 1.9(7) . . . . ?
C28 C27 C29 C34 -178.0(5) . . . . ?
C26 C27 C29 C30 -178.3(4) . . . . ?
C28 C27 C29 C30 1.8(7) . . . . ?
C34 C29 C30 C31 0.4(7) . . . . ?
C27 C29 C30 C31 -179.4(4) . . . . ?
C29 C30 C31 C32 -1.3(8) . . . . ?
C30 C31 C32 C33 2.3(8) . . . . ?
C31 C32 C33 C34 -2.4(8) . . . . ?
C30 C29 C34 C33 -0.5(7) . . . . ?
C27 C29 C34 C33 179.3(4) . . . . ?
C32 C33 C34 C29 1.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057


_database_code_depnum_ccdc_archive 'CCDC 928340'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rm034
#TrackingRef 'rm034.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H14.50 B0.50 N'
_chemical_formula_weight         196.17

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9617(7)
_cell_length_b                   9.4626(9)
_cell_length_c                   14.4845(14)
_cell_angle_alpha                79.710(8)
_cell_angle_beta                 82.667(8)
_cell_angle_gamma                66.359(9)
_cell_volume                     1104.98(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2304
_cell_measurement_theta_min      2.9330
_cell_measurement_theta_max      32.5306

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_T_max  0.9906
_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 (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/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            7326
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3877
_reflns_number_gt                2448
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1654P)^2^+0.3058P] where P=(Fo^2^+2Fc^2^)/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         3877
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.3149
_refine_ls_wR_factor_gt          0.2647
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.0908(5) 0.3105(4) 0.0202(3) 0.0585(10) Uani 1 1 d . . .
N1 N 0.0638(3) 0.4318(3) 0.09072(18) 0.0554(7) Uani 1 1 d . . .
N2 N 0.0034(3) 0.5879(3) 0.06897(17) 0.0564(7) Uani 1 1 d . . .
C1 C 0.2811(4) 0.2269(4) -0.0114(3) 0.0699(10) Uani 1 1 d . B .
H1A H 0.3407 0.1760 0.0463 0.084 Uiso 1 1 calc R . .
H1B H 0.2924 0.1432 -0.0474 0.084 Uiso 1 1 calc R . .
C2 C 0.3660(5) 0.3230(5) -0.0687(4) 0.0977(15) Uani 1 1 d . . .
H2A H 0.3881 0.3854 -0.0281 0.117 Uiso 1 1 calc R A 1
H2B H 0.2951 0.3958 -0.1182 0.117 Uiso 1 1 calc R A 1
C3 C 0.5317(13) 0.2145(14) -0.1155(9) 0.090(3) Uani 0.70(2) 1 d P B 1
H3A H 0.6052 0.1457 -0.0661 0.108 Uiso 0.70(2) 1 calc PR B 1
H3B H 0.5104 0.1480 -0.1534 0.108 Uiso 0.70(2) 1 calc PR B 1
C4 C 0.6128(13) 0.3139(13) -0.1781(8) 0.128(4) Uani 0.70(2) 1 d P B 1
H4A H 0.5480 0.3692 -0.2326 0.192 Uiso 0.70(2) 1 calc PR B 1
H4B H 0.7227 0.2470 -0.1996 0.192 Uiso 0.70(2) 1 calc PR B 1
H4C H 0.6199 0.3896 -0.1425 0.192 Uiso 0.70(2) 1 calc PR B 1
C3A C 0.550(2) 0.270(4) -0.0916(16) 0.077(6) Uani 0.30(2) 1 d P B 2
H3A1 H 0.5852 0.3573 -0.0961 0.093 Uiso 0.30(2) 1 calc PR B 2
H3A2 H 0.6106 0.1851 -0.0431 0.093 Uiso 0.30(2) 1 calc PR B 2
C4A C 0.574(3) 0.214(5) -0.1827(18) 0.155(18) Uani 0.30(2) 1 d P B 2
H4A1 H 0.5474 0.1217 -0.1753 0.232 Uiso 0.30(2) 1 calc PR B 2
H4A2 H 0.6886 0.1868 -0.2060 0.232 Uiso 0.30(2) 1 calc PR B 2
H4A3 H 0.5035 0.2961 -0.2277 0.232 Uiso 0.30(2) 1 calc PR B 2
C5 C 0.0143(4) 0.1856(4) 0.0684(2) 0.0621(9) Uani 1 1 d . . .
H5A H 0.0293 0.1143 0.0225 0.075 Uiso 1 1 calc R . .
H5B H 0.0790 0.1225 0.1226 0.075 Uiso 1 1 calc R . .
C6 C -0.1652(4) 0.2475(4) 0.1030(3) 0.0659(9) Uani 1 1 d . . .
H6A H -0.1810 0.3164 0.1506 0.079 Uiso 1 1 calc R . .
H6B H -0.2310 0.3119 0.0495 0.079 Uiso 1 1 calc R . .
C7 C -0.2296(5) 0.1232(5) 0.1457(3) 0.0771(11) Uani 1 1 d . . .
H7A H -0.1612 0.0559 0.1977 0.093 Uiso 1 1 calc R . .
H7B H -0.2192 0.0573 0.0974 0.093 Uiso 1 1 calc R . .
C8 C -0.4062(5) 0.1884(6) 0.1834(4) 0.1000(15) Uani 1 1 d . . .
H8A H -0.4148 0.2400 0.2379 0.150 Uiso 1 1 calc R . .
H8B H -0.4445 0.1033 0.2023 0.150 Uiso 1 1 calc R . .
H8C H -0.4732 0.2639 0.1343 0.150 Uiso 1 1 calc R . .
C9 C 0.1071(4) 0.3944(4) 0.1797(2) 0.0597(9) Uani 1 1 d . . .
H9 H 0.1534 0.2912 0.2117 0.072 Uiso 1 1 calc R . .
C10 C 0.0743(4) 0.5284(4) 0.2183(2) 0.0571(8) Uani 1 1 d . . .
C11 C 0.0098(4) 0.6450(4) 0.1458(2) 0.0608(9) Uani 1 1 d . . .
H11 H -0.0259 0.7529 0.1496 0.073 Uiso 1 1 calc R . .
C12 C 0.1086(4) 0.5389(4) 0.3138(2) 0.0560(8) Uani 1 1 d . . .
C13 C 0.2544(4) 0.4340(4) 0.3506(2) 0.0640(9) Uani 1 1 d . . .
H13 H 0.3244 0.3527 0.3163 0.077 Uiso 1 1 calc R . .
C14 C 0.3004(4) 0.4445(4) 0.4355(3) 0.0677(10) Uani 1 1 d . . .
H14 H 0.3996 0.3685 0.4593 0.081 Uiso 1 1 calc R . .
C15 C 0.2045(4) 0.5641(4) 0.4871(2) 0.0625(9) Uani 1 1 d . . .
C16 C 0.2512(5) 0.5849(6) 0.5741(3) 0.0811(12) Uani 1 1 d . . .
H16 H 0.3516 0.5131 0.5986 0.097 Uiso 1 1 calc R . .
C17 C 0.1569(7) 0.7019(6) 0.6205(3) 0.0886(14) Uani 1 1 d . . .
H17 H 0.1934 0.7135 0.6764 0.106 Uiso 1 1 calc R . .
C18 C 0.0032(6) 0.8103(5) 0.5892(3) 0.0748(11) Uani 1 1 d . . .
C19 C -0.0976(8) 0.9347(7) 0.6376(3) 0.0973(16) Uani 1 1 d . . .
H19 H -0.0622 0.9491 0.6930 0.117 Uiso 1 1 calc R . .
C20 C -0.2469(8) 1.0362(6) 0.6058(4) 0.1042(16) Uani 1 1 d . . .
H20 H -0.3142 1.1190 0.6398 0.125 Uiso 1 1 calc R . .
C21 C -0.2990(6) 1.0180(5) 0.5252(3) 0.0906(13) Uani 1 1 d . . .
H21 H -0.4026 1.0886 0.5041 0.109 Uiso 1 1 calc R . .
C22 C -0.2024(5) 0.8976(4) 0.4734(3) 0.0686(10) Uani 1 1 d . . .
C23 C -0.0491(5) 0.7928(4) 0.5051(2) 0.0616(9) Uani 1 1 d . . .
C24 C 0.0524(4) 0.6703(4) 0.4525(2) 0.0535(8) Uani 1 1 d . . .
C25 C 0.0032(4) 0.6564(4) 0.3663(2) 0.0521(8) Uani 1 1 d . . .
C26 C -0.1556(4) 0.7618(4) 0.3384(2) 0.0625(9) Uani 1 1 d . . .
H26 H -0.1940 0.7517 0.2827 0.075 Uiso 1 1 calc R . .
C27 C -0.2524(5) 0.8756(4) 0.3894(3) 0.0727(10) Uani 1 1 d . . .
H27 H -0.3571 0.9430 0.3686 0.087 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.069(2) 0.058(2) 0.047(2) -0.0143(16) 0.0059(17) -0.0234(18)
N1 0.0645(16) 0.0562(16) 0.0477(15) -0.0103(11) 0.0071(12) -0.0275(13)
N2 0.0666(17) 0.0531(16) 0.0477(16) -0.0130(11) 0.0096(12) -0.0227(13)
C1 0.071(2) 0.071(2) 0.060(2) -0.0111(17) 0.0074(17) -0.0220(18)
C2 0.069(3) 0.094(3) 0.110(4) 0.011(3) 0.011(2) -0.028(2)
C3 0.077(5) 0.091(6) 0.109(8) -0.023(5) 0.014(5) -0.042(4)
C4 0.112(6) 0.126(7) 0.159(9) -0.025(6) 0.051(6) -0.075(5)
C3A 0.056(9) 0.100(16) 0.071(11) -0.017(9) 0.020(7) -0.030(9)
C4A 0.116(18) 0.24(4) 0.100(18) -0.06(2) 0.039(14) -0.06(2)
C5 0.074(2) 0.0564(19) 0.056(2) -0.0128(15) 0.0059(16) -0.0266(16)
C6 0.079(2) 0.062(2) 0.061(2) -0.0130(16) 0.0057(17) -0.0337(18)
C7 0.088(3) 0.079(3) 0.075(3) -0.0092(19) 0.005(2) -0.047(2)
C8 0.082(3) 0.121(4) 0.108(4) -0.013(3) 0.004(3) -0.055(3)
C9 0.071(2) 0.0583(19) 0.0508(19) -0.0073(14) 0.0033(15) -0.0283(16)
C10 0.0599(19) 0.0614(19) 0.0521(19) -0.0121(15) 0.0054(15) -0.0267(15)
C11 0.072(2) 0.0569(19) 0.055(2) -0.0136(15) 0.0039(16) -0.0260(16)
C12 0.0589(19) 0.0605(19) 0.0532(19) -0.0065(14) 0.0017(15) -0.0300(15)
C13 0.062(2) 0.067(2) 0.060(2) -0.0095(16) 0.0021(17) -0.0236(17)
C14 0.0546(19) 0.076(2) 0.070(2) 0.0035(18) -0.0095(17) -0.0267(17)
C15 0.065(2) 0.083(2) 0.052(2) -0.0005(17) -0.0044(16) -0.0455(19)
C16 0.081(3) 0.113(3) 0.066(3) 0.004(2) -0.013(2) -0.059(3)
C17 0.115(4) 0.127(4) 0.058(2) -0.014(2) -0.001(2) -0.083(3)
C18 0.102(3) 0.094(3) 0.054(2) -0.0169(19) 0.014(2) -0.068(3)
C19 0.147(5) 0.117(4) 0.062(3) -0.035(3) 0.032(3) -0.088(4)
C20 0.136(5) 0.102(4) 0.089(4) -0.042(3) 0.040(3) -0.063(4)
C21 0.105(3) 0.080(3) 0.083(3) -0.026(2) 0.032(2) -0.038(2)
C22 0.083(3) 0.069(2) 0.057(2) -0.0131(17) 0.0183(18) -0.037(2)
C23 0.080(2) 0.074(2) 0.0453(18) -0.0104(16) 0.0159(16) -0.0496(19)
C24 0.0629(19) 0.066(2) 0.0431(17) -0.0055(14) 0.0046(14) -0.0402(16)
C25 0.0566(18) 0.0587(19) 0.0459(18) -0.0043(14) 0.0009(14) -0.0298(15)
C26 0.065(2) 0.074(2) 0.0461(19) -0.0081(15) 0.0028(15) -0.0261(17)
C27 0.065(2) 0.077(2) 0.065(2) -0.0046(18) 0.0083(18) -0.0220(19)

_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 N2 1.578(5) 2_565 ?
B1 N1 1.598(4) . ?
B1 C5 1.608(5) . ?
B1 C1 1.611(5) . ?
N1 C9 1.338(4) . ?
N1 N2 1.345(3) . ?
N2 C11 1.337(4) . ?
N2 B1 1.578(5) 2_565 ?
C1 C2 1.489(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3A 1.525(19) . ?
C2 C3 1.578(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3A C4A 1.47(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5 C6 1.525(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 C12 1.482(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C12 C25 1.409(5) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C24 1.419(5) . ?
C15 C16 1.446(5) . ?
C16 C17 1.328(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(6) . ?
C18 C23 1.419(5) . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(6) . ?
C22 C27 1.424(5) . ?
C23 C24 1.430(5) . ?
C24 C25 1.420(4) . ?
C25 C26 1.431(5) . ?
C26 C27 1.352(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 B1 N1 105.0(3) 2_565 . ?
N2 B1 C5 110.6(3) 2_565 . ?
N1 B1 C5 109.6(3) . . ?
N2 B1 C1 108.6(3) 2_565 . ?
N1 B1 C1 111.1(3) . . ?
C5 B1 C1 111.6(3) . . ?
C9 N1 N2 108.7(2) . . ?
C9 N1 B1 125.4(3) . . ?
N2 N1 B1 125.8(3) . . ?
C11 N2 N1 106.7(3) . . ?
C11 N2 B1 124.3(3) . 2_565 ?
N1 N2 B1 127.9(3) . 2_565 ?
C2 C1 B1 118.8(3) . . ?
C2 C1 H1A 107.6 . . ?
B1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
B1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
C1 C2 C3A 125.8(11) . . ?
C1 C2 C3 110.0(5) . . ?
C3A C2 C3 28.0(9) . . ?
C1 C2 H2A 109.7 . . ?
C3A C2 H2A 82.0 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3A C2 H2B 116.4 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 109.6(9) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4A C3A C2 104(2) . . ?
C4A C3A H3A1 111.0 . . ?
C2 C3A H3A1 111.0 . . ?
C4A C3A H3A2 111.0 . . ?
C2 C3A H3A2 111.0 . . ?
H3A1 C3A H3A2 109.0 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C6 C5 B1 117.7(3) . . ?
C6 C5 H5A 107.9 . . ?
B1 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
B1 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C7 C6 C5 114.8(3) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 113.6(3) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
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 . . ?
N1 C9 C10 110.0(3) . . ?
N1 C9 H9 125.0 . . ?
C10 C9 H9 125.0 . . ?
C11 C10 C9 103.0(3) . . ?
C11 C10 C12 129.6(3) . . ?
C9 C10 C12 127.4(3) . . ?
N2 C11 C10 111.7(3) . . ?
N2 C11 H11 124.2 . . ?
C10 C11 H11 124.2 . . ?
C13 C12 C25 118.8(3) . . ?
C13 C12 C10 118.6(3) . . ?
C25 C12 C10 122.5(3) . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C24 118.0(3) . . ?
C14 C15 C16 123.4(4) . . ?
C24 C15 C16 118.5(4) . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C23 118.9(5) . . ?
C19 C18 C17 122.6(4) . . ?
C23 C18 C17 118.5(4) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 C27 122.7(4) . . ?
C23 C22 C27 118.1(3) . . ?
C22 C23 C18 119.5(4) . . ?
C22 C23 C24 120.0(3) . . ?
C18 C23 C24 120.5(4) . . ?
C25 C24 C15 120.4(3) . . ?
C25 C24 C23 120.6(3) . . ?
C15 C24 C23 118.9(3) . . ?
C12 C25 C24 119.5(3) . . ?
C12 C25 C26 123.1(3) . . ?
C24 C25 C26 117.4(3) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 122.1(4) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?

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 B1 N1 C9 172.0(3) 2_565 . . . ?
C5 B1 N1 C9 53.2(4) . . . . ?
C1 B1 N1 C9 -70.7(4) . . . . ?
N2 B1 N1 N2 -12.4(4) 2_565 . . . ?
C5 B1 N1 N2 -131.2(3) . . . . ?
C1 B1 N1 N2 104.9(3) . . . . ?
C9 N1 N2 C11 -0.2(3) . . . . ?
B1 N1 N2 C11 -176.5(3) . . . . ?
C9 N1 N2 B1 -168.6(3) . . . 2_565 ?
B1 N1 N2 B1 15.2(5) . . . 2_565 ?
N2 B1 C1 C2 49.6(5) 2_565 . . . ?
N1 B1 C1 C2 -65.4(5) . . . . ?
C5 B1 C1 C2 171.9(4) . . . . ?
B1 C1 C2 C3A 169.8(15) . . . . ?
B1 C1 C2 C3 -163.8(6) . . . . ?
C1 C2 C3 C4 176.9(10) . . . . ?
C3A C2 C3 C4 -53(2) . . . . ?
C1 C2 C3A C4A 94(2) . . . . ?
C3 C2 C3A C4A 31(3) . . . . ?
N2 B1 C5 C6 -59.5(4) 2_565 . . . ?
N1 B1 C5 C6 55.8(4) . . . . ?
C1 B1 C5 C6 179.4(3) . . . . ?
B1 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C8 177.4(3) . . . . ?
N2 N1 C9 C10 0.2(4) . . . . ?
B1 N1 C9 C10 176.5(3) . . . . ?
N1 C9 C10 C11 -0.1(4) . . . . ?
N1 C9 C10 C12 -177.8(3) . . . . ?
N1 N2 C11 C10 0.2(4) . . . . ?
B1 N2 C11 C10 169.0(3) 2_565 . . . ?
C9 C10 C11 N2 0.0(4) . . . . ?
C12 C10 C11 N2 177.6(3) . . . . ?
C11 C10 C12 C13 -137.1(4) . . . . ?
C9 C10 C12 C13 40.0(5) . . . . ?
C11 C10 C12 C25 39.3(5) . . . . ?
C9 C10 C12 C25 -143.6(3) . . . . ?
C25 C12 C13 C14 -1.8(5) . . . . ?
C10 C12 C13 C14 174.7(3) . . . . ?
C12 C13 C14 C15 -1.9(5) . . . . ?
C13 C14 C15 C24 3.7(5) . . . . ?
C13 C14 C15 C16 -176.8(3) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C24 C15 C16 C17 -1.4(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C16 C17 C18 C19 -179.9(4) . . . . ?
C16 C17 C18 C23 -0.7(6) . . . . ?
C23 C18 C19 C20 1.8(6) . . . . ?
C17 C18 C19 C20 -179.0(4) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C27 -179.9(4) . . . . ?
C21 C22 C23 C18 0.8(5) . . . . ?
C27 C22 C23 C18 -179.1(3) . . . . ?
C21 C22 C23 C24 -179.1(3) . . . . ?
C27 C22 C23 C24 1.0(5) . . . . ?
C19 C18 C23 C22 -1.8(5) . . . . ?
C17 C18 C23 C22 179.0(3) . . . . ?
C19 C18 C23 C24 178.1(3) . . . . ?
C17 C18 C23 C24 -1.0(5) . . . . ?
C14 C15 C24 C25 -1.8(4) . . . . ?
C16 C15 C24 C25 178.6(3) . . . . ?
C14 C15 C24 C23 179.1(3) . . . . ?
C16 C15 C24 C23 -0.4(4) . . . . ?
C22 C23 C24 C25 2.5(4) . . . . ?
C18 C23 C24 C25 -177.5(3) . . . . ?
C22 C23 C24 C15 -178.5(3) . . . . ?
C18 C23 C24 C15 1.6(4) . . . . ?
C13 C12 C25 C24 3.6(5) . . . . ?
C10 C12 C25 C24 -172.8(2) . . . . ?
C13 C12 C25 C26 -174.6(3) . . . . ?
C10 C12 C25 C26 9.0(5) . . . . ?
C15 C24 C25 C12 -1.8(4) . . . . ?
C23 C24 C25 C12 177.2(2) . . . . ?
C15 C24 C25 C26 176.5(3) . . . . ?
C23 C24 C25 C26 -4.5(4) . . . . ?
C12 C25 C26 C27 -178.6(3) . . . . ?
C24 C25 C26 C27 3.2(5) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C21 C22 C27 C26 177.8(3) . . . . ?
C23 C22 C27 C26 -2.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 928339'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rm044

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H27 B N2'
_chemical_formula_weight         342.28

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.8407(4)
_cell_length_b                   10.3162(3)
_cell_length_c                   15.3851(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.994(3)
_cell_angle_gamma                90.00
_cell_volume                     2007.10(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8335
_cell_measurement_theta_min      3.0027
_cell_measurement_theta_max      32.6309

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_T_max  0.9916
_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       \w/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            15671
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3527
_reflns_number_gt                3092
_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 F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0534P)^2^+1.2170P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3527
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
N1 N 0.41010(11) 0.42276(14) 0.00860(9) 0.0294(3) Uani 1 1 d . . .
N2 N 0.45656(11) 0.49300(14) 0.07920(9) 0.0300(3) Uani 1 1 d . . .
B1 B 0.43706(16) 0.4257(2) -0.08827(13) 0.0333(5) Uani 1 1 d . . .
C1 C 0.33031(14) 0.35587(18) 0.03248(12) 0.0345(4) Uani 1 1 d . . .
H1 H 0.2841 0.2998 -0.0051 0.041 Uiso 1 1 calc R . .
C2 C 0.32523(13) 0.38060(17) 0.11998(11) 0.0306(4) Uani 1 1 d . . .
C3 C 0.40639(14) 0.46808(18) 0.14625(12) 0.0351(4) Uani 1 1 d . . .
H3 H 0.4237 0.5049 0.2035 0.042 Uiso 1 1 calc R . .
C4 C 0.25459(13) 0.32747(17) 0.17250(12) 0.0336(4) Uani 1 1 d . . .
C5 C 0.19723(14) 0.28452(17) 0.21908(12) 0.0340(4) Uani 1 1 d . . .
C6 C 0.12830(13) 0.23516(17) 0.27520(11) 0.0309(4) Uani 1 1 d . . .
C7 C 0.07625(14) 0.11478(18) 0.25579(12) 0.0346(4) Uani 1 1 d . . .
H7 H 0.0881 0.0660 0.2060 0.041 Uiso 1 1 calc R . .
C8 C 0.00918(14) 0.06857(18) 0.30818(12) 0.0369(4) Uani 1 1 d . . .
H8 H -0.0246 -0.0127 0.2947 0.044 Uiso 1 1 calc R . .
C9 C -0.01103(13) 0.13952(18) 0.38223(12) 0.0343(4) Uani 1 1 d . . .
C10 C -0.08319(15) 0.0962(2) 0.43567(13) 0.0451(5) Uani 1 1 d . . .
H10 H -0.1205 0.0173 0.4216 0.054 Uiso 1 1 calc R . .
C11 C -0.09987(17) 0.1658(2) 0.50679(14) 0.0528(6) Uani 1 1 d . . .
H11 H -0.1494 0.1360 0.5415 0.063 Uiso 1 1 calc R . .
C12 C -0.04469(18) 0.2812(2) 0.52932(14) 0.0553(6) Uani 1 1 d . . .
H12 H -0.0563 0.3286 0.5797 0.066 Uiso 1 1 calc R . .
C13 C 0.02580(17) 0.3264(2) 0.47944(14) 0.0473(5) Uani 1 1 d . . .
H13 H 0.0633 0.4046 0.4957 0.057 Uiso 1 1 calc R . .
C14 C 0.04339(13) 0.25764(18) 0.40386(12) 0.0332(4) Uani 1 1 d . . .
C15 C 0.11288(14) 0.30335(17) 0.34865(12) 0.0339(4) Uani 1 1 d . . .
H15 H 0.1496 0.3827 0.3626 0.041 Uiso 1 1 calc R . .
C16 C 0.45638(15) 0.28114(19) -0.12121(12) 0.0392(5) Uani 1 1 d . . .
H16A H 0.3904 0.2313 -0.1217 0.047 Uiso 1 1 calc R . .
H16B H 0.4679 0.2868 -0.1831 0.047 Uiso 1 1 calc R . .
C17 C 0.54685(16) 0.20319(19) -0.06961(13) 0.0418(5) Uani 1 1 d . . .
H17A H 0.5329 0.1898 -0.0090 0.050 Uiso 1 1 calc R . .
H17B H 0.6127 0.2546 -0.0652 0.050 Uiso 1 1 calc R . .
C18 C 0.5646(2) 0.0717(2) -0.10934(16) 0.0553(6) Uani 1 1 d . . .
H18A H 0.5019 0.0166 -0.1075 0.066 Uiso 1 1 calc R . .
H18B H 0.5708 0.0839 -0.1721 0.066 Uiso 1 1 calc R . .
C19 C 0.6622(2) 0.0016(3) -0.06278(19) 0.0743(8) Uani 1 1 d . . .
H19A H 0.7244 0.0569 -0.0620 0.111 Uiso 1 1 calc R . .
H19B H 0.6714 -0.0791 -0.0942 0.111 Uiso 1 1 calc R . .
H19C H 0.6539 -0.0183 -0.0021 0.111 Uiso 1 1 calc R . .
C20 C 0.34535(15) 0.50053(18) -0.15389(12) 0.0383(4) Uani 1 1 d . . .
H20A H 0.3555 0.4838 -0.2152 0.046 Uiso 1 1 calc R . .
H20B H 0.2766 0.4620 -0.1472 0.046 Uiso 1 1 calc R . .
C21 C 0.33842(15) 0.64514(19) -0.14175(13) 0.0404(5) Uani 1 1 d . . .
H21A H 0.4084 0.6834 -0.1446 0.048 Uiso 1 1 calc R . .
H21B H 0.3231 0.6621 -0.0819 0.048 Uiso 1 1 calc R . .
C22 C 0.25515(16) 0.7149(2) -0.20883(14) 0.0474(5) Uani 1 1 d . . .
H22A H 0.2697 0.6994 -0.2691 0.057 Uiso 1 1 calc R . .
H22B H 0.1844 0.6790 -0.2058 0.057 Uiso 1 1 calc R . .
C23 C 0.25522(18) 0.8583(2) -0.19144(16) 0.0564(6) Uani 1 1 d . . .
H23A H 0.2361 0.8741 -0.1334 0.085 Uiso 1 1 calc R . .
H23B H 0.2038 0.9008 -0.2370 0.085 Uiso 1 1 calc R . .
H23C H 0.3259 0.8935 -0.1925 0.085 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0275(7) 0.0331(8) 0.0290(8) 0.0002(6) 0.0089(6) -0.0037(6)
N2 0.0282(7) 0.0366(8) 0.0262(7) 0.0004(6) 0.0076(6) -0.0031(6)
B1 0.0320(10) 0.0418(11) 0.0279(10) 0.0014(8) 0.0099(8) -0.0098(9)
C1 0.0310(9) 0.0368(10) 0.0378(10) -0.0005(8) 0.0117(8) -0.0079(7)
C2 0.0275(8) 0.0315(9) 0.0357(9) 0.0062(7) 0.0133(7) 0.0030(7)
C3 0.0344(9) 0.0450(10) 0.0286(9) 0.0001(8) 0.0129(7) -0.0046(8)
C4 0.0292(9) 0.0348(9) 0.0390(10) 0.0053(8) 0.0122(8) 0.0030(7)
C5 0.0296(9) 0.0344(9) 0.0397(10) 0.0052(8) 0.0107(8) 0.0026(7)
C6 0.0257(8) 0.0337(9) 0.0354(9) 0.0089(7) 0.0110(7) 0.0037(7)
C7 0.0326(9) 0.0381(10) 0.0345(9) -0.0006(8) 0.0100(7) 0.0003(8)
C8 0.0342(9) 0.0364(10) 0.0411(10) -0.0010(8) 0.0090(8) -0.0082(8)
C9 0.0282(9) 0.0416(10) 0.0340(9) 0.0063(8) 0.0084(7) -0.0025(8)
C10 0.0362(10) 0.0560(12) 0.0459(11) 0.0062(10) 0.0151(9) -0.0112(9)
C11 0.0425(11) 0.0764(16) 0.0451(12) 0.0089(11) 0.0232(9) -0.0040(11)
C12 0.0533(13) 0.0772(16) 0.0406(12) -0.0079(11) 0.0229(10) 0.0010(12)
C13 0.0484(12) 0.0508(12) 0.0457(12) -0.0088(10) 0.0165(9) -0.0050(10)
C14 0.0290(9) 0.0370(10) 0.0348(10) 0.0020(8) 0.0092(7) 0.0006(7)
C15 0.0313(9) 0.0311(9) 0.0407(10) 0.0033(8) 0.0103(8) -0.0036(7)
C16 0.0415(10) 0.0465(11) 0.0312(9) -0.0052(8) 0.0110(8) -0.0115(9)
C17 0.0482(11) 0.0411(11) 0.0381(10) -0.0075(8) 0.0132(9) -0.0048(9)
C18 0.0674(15) 0.0470(12) 0.0540(13) -0.0145(10) 0.0178(11) -0.0039(11)
C19 0.093(2) 0.0514(14) 0.0794(18) -0.0076(13) 0.0173(16) 0.0193(14)
C20 0.0350(10) 0.0456(11) 0.0344(10) 0.0028(8) 0.0058(8) -0.0086(8)
C21 0.0340(10) 0.0484(11) 0.0392(10) 0.0001(9) 0.0077(8) -0.0034(8)
C22 0.0404(11) 0.0515(12) 0.0501(12) 0.0065(10) 0.0073(9) 0.0037(9)
C23 0.0499(13) 0.0538(13) 0.0650(15) 0.0080(11) 0.0085(11) 0.0032(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.338(2) . ?
N1 N2 1.3549(19) . ?
N1 B1 1.588(2) . ?
N2 C3 1.333(2) . ?
N2 B1 1.588(2) 3_665 ?
B1 N2 1.588(2) 3_665 ?
B1 C16 1.608(3) . ?
B1 C20 1.609(3) . ?
C1 C2 1.383(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(3) . ?
C2 C4 1.425(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.198(2) . ?
C5 C6 1.433(2) . ?
C6 C15 1.374(3) . ?
C6 C7 1.417(3) . ?
C7 C8 1.364(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(2) . ?
C9 C14 1.415(3) . ?
C10 C11 1.357(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.508(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.503(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C1 N1 N2 107.89(14) . . ?
C1 N1 B1 124.72(14) . . ?
N2 N1 B1 127.21(13) . . ?
C3 N2 N1 108.22(14) . . ?
C3 N2 B1 123.91(14) . 3_665 ?
N1 N2 B1 127.23(13) . 3_665 ?
N1 B1 N2 104.60(14) . 3_665 ?
N1 B1 C16 110.40(15) . . ?
N2 B1 C16 109.87(15) 3_665 . ?
N1 B1 C20 110.07(15) . . ?
N2 B1 C20 109.06(15) 3_665 . ?
C16 B1 C20 112.53(16) . . ?
N1 C1 C2 109.86(16) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C1 C2 C3 104.13(15) . . ?
C1 C2 C4 128.56(17) . . ?
C3 C2 C4 127.30(16) . . ?
N2 C3 C2 109.89(16) . . ?
N2 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
C5 C4 C2 177.8(2) . . ?
C4 C5 C6 179.1(2) . . ?
C15 C6 C7 119.46(15) . . ?
C15 C6 C5 120.37(16) . . ?
C7 C6 C5 120.16(16) . . ?
C8 C7 C6 120.32(17) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.19(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 122.32(18) . . ?
C10 C9 C14 118.84(17) . . ?
C8 C9 C14 118.84(16) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.45(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 122.28(18) . . ?
C13 C14 C9 118.85(17) . . ?
C15 C14 C9 118.87(16) . . ?
C6 C15 C14 121.24(17) . . ?
C6 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 B1 118.18(15) . . ?
C17 C16 H16A 107.8 . . ?
B1 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
B1 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 C18 114.61(17) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 113.9(2) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 B1 116.69(16) . . ?
C21 C20 H20A 108.1 . . ?
B1 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
B1 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C22 115.53(17) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 111.34(18) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C1 N1 N2 C3 0.75(19) . . . . ?
B1 N1 N2 C3 176.04(16) . . . . ?
C1 N1 N2 B1 171.78(16) . . . 3_665 ?
B1 N1 N2 B1 -12.9(3) . . . 3_665 ?
C1 N1 B1 N2 -174.85(15) . . . 3_665 ?
N2 N1 B1 N2 10.6(2) . . . 3_665 ?
C1 N1 B1 C16 -56.7(2) . . . . ?
N2 N1 B1 C16 128.75(17) . . . . ?
C1 N1 B1 C20 68.1(2) . . . . ?
N2 N1 B1 C20 -106.43(18) . . . . ?
N2 N1 C1 C2 -1.0(2) . . . . ?
B1 N1 C1 C2 -176.42(15) . . . . ?
N1 C1 C2 C3 0.8(2) . . . . ?
N1 C1 C2 C4 -178.17(17) . . . . ?
N1 N2 C3 C2 -0.2(2) . . . . ?
B1 N2 C3 C2 -171.64(16) 3_665 . . . ?
C1 C2 C3 N2 -0.3(2) . . . . ?
C4 C2 C3 N2 178.66(16) . . . . ?
C1 C2 C4 C5 169(5) . . . . ?
C3 C2 C4 C5 -10(5) . . . . ?
C2 C4 C5 C6 61(16) . . . . ?
C4 C5 C6 C15 -27(13) . . . . ?
C4 C5 C6 C7 153(13) . . . . ?
C15 C6 C7 C8 1.8(3) . . . . ?
C5 C6 C7 C8 -178.87(17) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 C10 177.58(18) . . . . ?
C7 C8 C9 C14 -2.8(3) . . . . ?
C8 C9 C10 C11 179.27(19) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C15 177.73(19) . . . . ?
C12 C13 C14 C9 -1.7(3) . . . . ?
C10 C9 C14 C13 1.7(3) . . . . ?
C8 C9 C14 C13 -177.98(18) . . . . ?
C10 C9 C14 C15 -177.84(17) . . . . ?
C8 C9 C14 C15 2.5(3) . . . . ?
C7 C6 C15 C14 -2.0(3) . . . . ?
C5 C6 C15 C14 178.63(16) . . . . ?
C13 C14 C15 C6 -179.64(18) . . . . ?
C9 C14 C15 C6 -0.2(3) . . . . ?
N1 B1 C16 C17 -61.5(2) . . . . ?
N2 B1 C16 C17 53.3(2) 3_665 . . . ?
C20 B1 C16 C17 175.06(16) . . . . ?
B1 C16 C17 C18 -175.55(17) . . . . ?
C16 C17 C18 C19 173.7(2) . . . . ?
N1 B1 C20 C21 70.6(2) . . . . ?
N2 B1 C20 C21 -43.6(2) 3_665 . . . ?
C16 B1 C20 C21 -165.78(16) . . . . ?
B1 C20 C21 C22 176.22(16) . . . . ?
C20 C21 C22 C23 -179.56(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 950019'