# Electronic Supplementary Material (ESI) for ChemComm.
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data_JFig899
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            Cy2BIM_CO2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 B N O2'
_chemical_formula_sum            'C44 H60 B N O2'
_chemical_formula_weight         645.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4420(17)
_cell_length_b                   11.9605(12)
_cell_length_c                   19.592(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.965(3)
_cell_angle_gamma                90
_cell_volume                     3851.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2798
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.584
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0581 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.8811.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17810
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II TXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3930
_reflns_number_total             7152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.9391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40C-C39C = C41C-C40C = C42C-C41C = C43C-C42C = C44C-C43C = C44C-C39C
 1.54 with sigma of 0.02
 C40B-C39B = C41B-C40B = C42B-C41B = C43B-C42B = C44B-C43B = C44B-C39B
 1.54 with sigma of 0.02
 C40-C39 = C41-C40 = C42-C41 = C43-C42 = C44-C43 = C44-C39
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C42B)
Uanis(C42B) = Uanis(C42) = Uanis(C42C)
Uanis(C39) = Uanis(C39C) = Uanis(C39B)
Uanis(C43C) = Uanis(C43B)
Uanis(C44C) = Uanis(C44)
Uanis(C43C) = Uanis(C44B)
Uanis(C40B) = Uanis(C40C) = Uanis(C40)
Uanis(C41C) = Uanis(C41)
4. Rigid body (RIGU) restrains
 C39, C42, C44B, C40, C40B, C44, C43B, C41B, C41, C43, C39B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39C, C40C, C41C, C42C, C44C, C43C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C39, C40, C41, C42, C43, C44}
as
{C39C, C40C, C41C, C42C, C43C, C44C}
6. Others
 1*[Sof(C39C)+Sof(H39C)+Sof(C40C)+Sof(H40E)+Sof(H40F)+Sof(C41C)+Sof(H41E)+
 Sof(H41F)+Sof(C42C)+Sof(H42E)+Sof(H42F)+Sof(C43C)+Sof(H43E)+Sof(H43F)+
 Sof(C44C)+Sof(H44E)+Sof(H44F)]+1*[Sof(C39)+Sof(H39)+Sof(C40)+Sof(H40A)+
 Sof(H40B)+Sof(C41)+Sof(H41A)+Sof(H41B)+Sof(C42)+Sof(H42A)+Sof(H42B)+Sof(C43)+
 Sof(H43A)+Sof(H43B)+Sof(C44)+Sof(H44A)+Sof(H44B)]+1*[Sof(C39B)+Sof(H39B)+
 Sof(C40B)+Sof(H40C)+Sof(H40D)+Sof(C41B)+Sof(H41C)+Sof(H41D)+Sof(C42B)+
 Sof(H42C)+Sof(H42D)+Sof(C43B)+Sof(H43C)+Sof(H43D)+Sof(C44B)+Sof(H44C)+
 Sof(H44D)]=1 with esd of 0.00001
 Sof(C39C)=Sof(H39C)=Sof(C40C)=Sof(H40E)=Sof(H40F)=Sof(C41C)=Sof(H41E)=
 Sof(H41F)=Sof(C42C)=Sof(H42E)=Sof(H42F)=Sof(C43C)=Sof(H43E)=Sof(H43F)=
 Sof(C44C)=Sof(H44E)=Sof(H44F)=FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=FVAR(2)
 Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=
 Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=
 Sof(C44B)=Sof(H44C)=Sof(H44D)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C21(H21), C24(H24), C33(H33), C36(H36), C39(H39), C39B(H39B),
 C39C(H39C)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,
 H44D), C40C(H40E,H40F), C41C(H41E,H41F), C42C(H42E,H42F), C43C(H43E,H43F),
 C44C(H44E,H44F)
7.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C29(H29),
 C30(H30), C31(H31)
7.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.70151(11) 0.37035(16) 0.38612(9) 0.0386(5) Uani 1 1 d . . . . .
O2 O 0.83666(11) 0.33616(15) 0.44633(9) 0.0330(5) Uani 1 1 d . . . . .
N1 N 0.76586(11) 0.37942(17) 0.51492(10) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.77585(16) 0.3591(2) 0.45103(14) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.68086(13) 0.4084(2) 0.49561(13) 0.0246(6) Uani 1 1 d . . . . .
H2 H 0.6782 0.4853 0.5144 0.030 Uiso 1 1 calc R . . . .
C3 C 0.64112(14) 0.3234(2) 0.52761(14) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.6789 0.3125 0.5832 0.030 Uiso 1 1 calc R . . . .
C4 C 0.56131(15) 0.3669(2) 0.52140(16) 0.0371(7) Uani 1 1 d . . . . .
H4A H 0.5250 0.3861 0.4673 0.045 Uiso 1 1 calc R . . . .
H4B H 0.5715 0.4361 0.5521 0.045 Uiso 1 1 calc R . . . .
C5 C 0.51897(17) 0.2820(3) 0.54909(17) 0.0524(9) Uani 1 1 d . . . . .
H5A H 0.5522 0.2693 0.6047 0.063 Uiso 1 1 calc R . . . .
H5B H 0.4656 0.3121 0.5409 0.063 Uiso 1 1 calc R . . . .
C6 C 0.50644(17) 0.1727(3) 0.50735(18) 0.0536(9) Uani 1 1 d . . . . .
H6A H 0.4691 0.1840 0.4524 0.064 Uiso 1 1 calc R . . . .
H6B H 0.4810 0.1183 0.5280 0.064 Uiso 1 1 calc R . . . .
C7 C 0.58692(17) 0.1260(3) 0.51593(19) 0.0533(9) Uani 1 1 d . . . . .
H7A H 0.6224 0.1078 0.5704 0.064 Uiso 1 1 calc R . . . .
H7B H 0.5769 0.0563 0.4857 0.064 Uiso 1 1 calc R . . . .
C8 C 0.62899(15) 0.2104(2) 0.48839(15) 0.0356(7) Uani 1 1 d . . . . .
H8A H 0.5963 0.2208 0.4325 0.043 Uiso 1 1 calc R . . . .
H8B H 0.6827 0.1804 0.4976 0.043 Uiso 1 1 calc R . . . .
C9 C 0.83949(13) 0.4064(2) 0.58364(13) 0.0187(6) Uani 1 1 d . . . . .
C10 C 0.86934(13) 0.5163(2) 0.59151(12) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.94833(14) 0.5372(2) 0.64838(13) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.9701 0.6106 0.6541 0.026 Uiso 1 1 calc R . . . .
C12 C 0.99521(14) 0.4533(2) 0.69624(13) 0.0237(6) Uani 1 1 d . . . . .
H12 H 1.0501 0.4674 0.7323 0.028 Uiso 1 1 calc R . . . .
C13 C 0.96178(14) 0.3486(2) 0.69139(13) 0.0224(6) Uani 1 1 d . . . . .
H13 H 0.9934 0.2923 0.7265 0.027 Uiso 1 1 calc R . . . .
C14 C 0.88317(14) 0.3231(2) 0.63669(13) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.81734(13) 0.6115(2) 0.54514(13) 0.0197(6) Uani 1 1 d . . . . .
C16 C 0.76557(14) 0.6638(2) 0.57092(14) 0.0228(6) Uani 1 1 d . . . . .
C17 C 0.71766(14) 0.7527(2) 0.52874(15) 0.0283(7) Uani 1 1 d . . . . .
H17 H 0.6823 0.7885 0.5452 0.034 Uiso 1 1 calc R . . . .
C18 C 0.72058(15) 0.7895(2) 0.46353(15) 0.0335(7) Uani 1 1 d . . . . .
H18 H 0.6868 0.8497 0.4350 0.040 Uiso 1 1 calc R . . . .
C19 C 0.77221(15) 0.7395(2) 0.43954(15) 0.0317(7) Uani 1 1 d . . . . .
H19 H 0.7739 0.7664 0.3946 0.038 Uiso 1 1 calc R . . . .
C20 C 0.82206(14) 0.6506(2) 0.47942(13) 0.0228(6) Uani 1 1 d . . . . .
C21 C 0.76301(14) 0.6273(2) 0.64463(13) 0.0255(6) Uani 1 1 d . . . . .
H21 H 0.7728 0.5448 0.6499 0.031 Uiso 1 1 calc R . . . .
C22 C 0.83132(15) 0.6826(2) 0.71481(14) 0.0366(7) Uani 1 1 d . . . . .
H22A H 0.8840 0.6624 0.7175 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.8290 0.6569 0.7613 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.8247 0.7640 0.7106 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.68214(16) 0.6489(3) 0.64563(16) 0.0419(8) Uani 1 1 d . . . . .
H23A H 0.6756 0.7293 0.6506 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.6812 0.6096 0.6891 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.6376 0.6216 0.5978 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.88094(14) 0.6016(2) 0.45338(13) 0.0264(6) Uani 1 1 d . . . . .
H24 H 0.9026 0.5302 0.4820 0.032 Uiso 1 1 calc R . . . .
C25 C 0.95291(15) 0.6809(3) 0.47318(16) 0.0408(8) Uani 1 1 d . . . . .
H25A H 0.9332 0.7520 0.4462 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.9914 0.6471 0.4574 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.9802 0.6942 0.5285 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.84066(16) 0.5747(2) 0.36774(14) 0.0377(7) Uani 1 1 d . . . . .
H26A H 0.7907 0.5320 0.3543 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.8781 0.5303 0.3557 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.8275 0.6444 0.3383 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.84576(13) 0.2152(2) 0.64410(13) 0.0206(6) Uani 1 1 d . . . . .
C28 C 0.84719(14) 0.1177(2) 0.60497(13) 0.0229(6) Uani 1 1 d . . . . .
C29 C 0.81284(14) 0.0205(2) 0.61709(14) 0.0272(6) Uani 1 1 d . . . . .
H29 H 0.8130 -0.0460 0.5907 0.033 Uiso 1 1 calc R . . . .
C30 C 0.77849(14) 0.0192(2) 0.66687(14) 0.0294(7) Uani 1 1 d . . . . .
H30 H 0.7545 -0.0475 0.6737 0.035 Uiso 1 1 calc R . . . .
C31 C 0.77905(15) 0.1149(2) 0.70671(14) 0.0285(7) Uani 1 1 d . . . . .
H31 H 0.7562 0.1129 0.7415 0.034 Uiso 1 1 calc R . . . .
C32 C 0.81240(13) 0.2136(2) 0.69665(13) 0.0234(6) Uani 1 1 d . . . . .
C33 C 0.88866(15) 0.1140(2) 0.55378(14) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.9009 0.1926 0.5449 0.035 Uiso 1 1 calc R . . . .
C34 C 0.96927(17) 0.0509(3) 0.59380(17) 0.0453(8) Uani 1 1 d . . . . .
H34A H 1.0035 0.0865 0.6431 0.068 Uiso 1 1 calc GR . . . .
H34B H 0.9973 0.0526 0.5616 0.068 Uiso 1 1 calc GR . . . .
H34C H 0.9587 -0.0269 0.6023 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.83536(18) 0.0608(2) 0.47588(15) 0.0429(8) Uani 1 1 d . . . . .
H35A H 0.8250 -0.0176 0.4831 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.8634 0.0649 0.4437 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.7836 0.1011 0.4509 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.81758(14) 0.3145(2) 0.74589(13) 0.0280(6) Uani 1 1 d . . . . .
H36 H 0.8268 0.3821 0.7208 0.034 Uiso 1 1 calc R . . . .
C37 C 0.89076(15) 0.3021(2) 0.82439(14) 0.0341(7) Uani 1 1 d . . . . .
H37A H 0.8823 0.2382 0.8512 0.051 Uiso 1 1 calc GR . . . .
H37B H 0.8971 0.3703 0.8543 0.051 Uiso 1 1 calc GR . . . .
H37C H 0.9399 0.2899 0.8181 0.051 Uiso 1 1 calc GR . . . .
C38 C 0.74061(15) 0.3349(3) 0.75535(15) 0.0380(7) Uani 1 1 d . . . . .
H38A H 0.6937 0.3418 0.7048 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.7468 0.4040 0.7844 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.7321 0.2719 0.7829 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.5608(8) 0.4548(7) 0.3451(6) 0.0274(16) Uani 0.378(2) 1 d D . P A 1
H39 H 0.5319 0.4866 0.3732 0.033 Uiso 0.378(2) 1 calc R . P A 1
C40 C 0.5741(5) 0.5519(7) 0.2999(5) 0.0428(15) Uani 0.378(2) 1 d D . P A 1
H40A H 0.5993 0.6150 0.3355 0.051 Uiso 0.378(2) 1 calc R . P A 1
H40B H 0.6134 0.5270 0.2814 0.051 Uiso 0.378(2) 1 calc R . P A 1
C41 C 0.4986(5) 0.5941(7) 0.2322(4) 0.059(2) Uani 0.378(2) 1 d D . P A 1
H41A H 0.5146 0.6453 0.2017 0.071 Uiso 0.378(2) 1 calc R . P A 1
H41B H 0.4653 0.6370 0.2509 0.071 Uiso 0.378(2) 1 calc R . P A 1
C42 C 0.4477(9) 0.4990(9) 0.1811(6) 0.0565(17) Uani 0.378(2) 1 d D . P A 1
H42A H 0.4789 0.4591 0.1587 0.068 Uiso 0.378(2) 1 calc R . P A 1
H42B H 0.3975 0.5292 0.1387 0.068 Uiso 0.378(2) 1 calc R . P A 1
C43 C 0.4255(5) 0.4175(8) 0.2299(5) 0.066(3) Uani 0.378(2) 1 d D . P A 1
H43A H 0.3892 0.3579 0.1971 0.080 Uiso 0.378(2) 1 calc R . P A 1
H43B H 0.3970 0.4579 0.2547 0.080 Uiso 0.378(2) 1 calc R . P A 1
C44 C 0.5063(7) 0.3655(8) 0.2918(6) 0.062(3) Uani 0.378(2) 1 d D . P A 1
H44A H 0.4937 0.3092 0.3219 0.074 Uiso 0.378(2) 1 calc R . P A 1
H44B H 0.5351 0.3273 0.2664 0.074 Uiso 0.378(2) 1 calc R . P A 1
C39B C 0.5598(8) 0.4171(7) 0.3335(5) 0.0274(16) Uani 0.411(2) 1 d D . P A 2
H39B H 0.5199 0.3655 0.3388 0.033 Uiso 0.411(2) 1 calc R . P A 2
C40B C 0.5340(5) 0.5403(7) 0.3361(4) 0.0428(15) Uani 0.411(2) 1 d D . P A 2
H40C H 0.5326 0.5539 0.3854 0.051 Uiso 0.411(2) 1 calc R . P A 2
H40D H 0.5748 0.5914 0.3333 0.051 Uiso 0.411(2) 1 calc R . P A 2
C41B C 0.4519(5) 0.5651(8) 0.2713(4) 0.064(2) Uani 0.411(2) 1 d D . P A 2
H41C H 0.4396 0.6455 0.2724 0.077 Uiso 0.411(2) 1 calc R . P A 2
H41D H 0.4102 0.5217 0.2784 0.077 Uiso 0.411(2) 1 calc R . P A 2
C42B C 0.4469(9) 0.5371(8) 0.1940(6) 0.0565(17) Uani 0.411(2) 1 d D . P A 2
H42C H 0.4836 0.5868 0.1835 0.068 Uiso 0.411(2) 1 calc R . P A 2
H42D H 0.3907 0.5492 0.1535 0.068 Uiso 0.411(2) 1 calc R . P A 2
C43B C 0.4713(5) 0.4154(7) 0.1929(4) 0.0549(16) Uani 0.411(2) 1 d D . P A 2
H43C H 0.4337 0.3652 0.2019 0.066 Uiso 0.411(2) 1 calc R . P A 2
H43D H 0.4682 0.3970 0.1424 0.066 Uiso 0.411(2) 1 calc R . P A 2
C44B C 0.5577(5) 0.3991(9) 0.2555(4) 0.0549(16) Uani 0.411(2) 1 d D . P A 2
H44C H 0.5945 0.4531 0.2485 0.066 Uiso 0.411(2) 1 calc R . P A 2
H44D H 0.5765 0.3226 0.2525 0.066 Uiso 0.411(2) 1 calc R . P A 2
C39C C 0.5493(13) 0.4835(13) 0.3503(9) 0.0274(16) Uani 0.211(2) 1 d D . P A 3
H39C H 0.5219 0.4960 0.3835 0.033 Uiso 0.211(2) 1 calc R . P A 3
C40C C 0.5615(10) 0.5989(12) 0.3210(8) 0.0428(15) Uani 0.211(2) 1 d D . P A 3
H40E H 0.5104 0.6423 0.3019 0.051 Uiso 0.211(2) 1 calc R . P A 3
H40F H 0.6043 0.6410 0.3638 0.051 Uiso 0.211(2) 1 calc R . P A 3
C41C C 0.5859(9) 0.5853(12) 0.2574(7) 0.059(2) Uani 0.211(2) 1 d D . P A 3
H41E H 0.5775 0.6583 0.2310 0.071 Uiso 0.211(2) 1 calc R . P A 3
H41F H 0.6451 0.5700 0.2816 0.071 Uiso 0.211(2) 1 calc R . P A 3
C42C C 0.5462(9) 0.5006(11) 0.1989(7) 0.0565(17) Uani 0.211(2) 1 d D . P A 3
H42E H 0.5788 0.4877 0.1711 0.068 Uiso 0.211(2) 1 calc R . P A 3
H42F H 0.4920 0.5283 0.1616 0.068 Uiso 0.211(2) 1 calc R . P A 3
C43C C 0.5358(13) 0.3897(14) 0.2325(9) 0.0549(16) Uani 0.211(2) 1 d D . P A 3
H43E H 0.5896 0.3531 0.2593 0.066 Uiso 0.211(2) 1 calc R . P A 3
H43F H 0.5003 0.3402 0.1899 0.066 Uiso 0.211(2) 1 calc R . P A 3
C44C C 0.4990(15) 0.4015(16) 0.2888(11) 0.062(3) Uani 0.211(2) 1 d D . P A 3
H44E H 0.4421 0.4284 0.2613 0.074 Uiso 0.211(2) 1 calc R . P A 3
H44F H 0.4988 0.3280 0.3120 0.074 Uiso 0.211(2) 1 calc R . P A 3
B1 B 0.64293(19) 0.4080(3) 0.40589(18) 0.0386(9) 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
O1 C1 1.391(3) . ?
O1 B1 1.378(4) . ?
O2 C1 1.198(3) . ?
N1 C1 1.367(3) . ?
N1 C2 1.477(3) . ?
N1 C9 1.450(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.543(3) . ?
C2 B1 1.570(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.513(3) . ?
C3 C8 1.520(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.503(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.406(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.501(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 C27 1.502(3) . ?
C15 C16 1.412(3) . ?
C15 C20 1.409(3) . ?
C16 C17 1.389(3) . ?
C16 C21 1.530(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 C24 1.512(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.531(3) . ?
C21 C23 1.522(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(3) . ?
C24 C26 1.530(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.403(3) . ?
C27 C32 1.419(3) . ?
C28 C29 1.395(3) . ?
C28 C33 1.513(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C32 C36 1.521(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.529(4) . ?
C33 C35 1.530(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.525(3) . ?
C36 C38 1.532(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.545(10) . ?
C39 C44 1.512(10) . ?
C39 B1 1.546(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.510(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.525(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.544(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.562(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.556(10) . ?
C39B C44B 1.527(11) . ?
C39B B1 1.550(12) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.499(9) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.513(11) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.526(11) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.519(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C39C H39C 1.0000 . ?
C39C C40C 1.550(12) . ?
C39C C44C 1.503(12) . ?
C39C B1 1.81(2) . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C40C C41C 1.513(12) . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?
C41C C42C 1.455(12) . ?
C42C H42E 0.9900 . ?
C42C H42F 0.9900 . ?
C42C C43C 1.530(13) . ?
C43C H43E 0.9900 . ?
C43C H43F 0.9900 . ?
C43C C44C 1.542(15) . ?
C44C H44E 0.9900 . ?
C44C H44F 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
B1 O1 C1 110.4(2) . . ?
C1 N1 C2 112.03(18) . . ?
C1 N1 C9 115.56(19) . . ?
C9 N1 C2 128.58(19) . . ?
O2 C1 O1 121.4(2) . . ?
O2 C1 N1 129.1(2) . . ?
N1 C1 O1 109.5(2) . . ?
N1 C2 H2 110.1 . . ?
N1 C2 C3 112.7(2) . . ?
N1 C2 B1 99.7(2) . . ?
C3 C2 H2 110.1 . . ?
C3 C2 B1 113.6(2) . . ?
B1 C2 H2 110.1 . . ?
C2 C3 H3 107.7 . . ?
C4 C3 C2 111.4(2) . . ?
C4 C3 H3 107.7 . . ?
C4 C3 C8 110.5(2) . . ?
C8 C3 C2 111.6(2) . . ?
C8 C3 H3 107.7 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.3(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.3(2) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.9(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.3(2) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C3 C8 H8A 108.9 . . ?
C3 C8 H8B 108.9 . . ?
C7 C8 C3 113.2(2) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N1 117.7(2) . . ?
C14 C9 N1 120.8(2) . . ?
C14 C9 C10 121.2(2) . . ?
C9 C10 C15 122.1(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C15 119.7(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.9(2) . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C27 123.2(2) . . ?
C13 C14 C9 117.6(2) . . ?
C13 C14 C27 118.6(2) . . ?
C16 C15 C10 118.0(2) . . ?
C20 C15 C10 121.2(2) . . ?
C20 C15 C16 120.8(2) . . ?
C15 C16 C21 121.7(2) . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 C21 119.8(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C24 122.1(2) . . ?
C19 C20 C15 117.9(2) . . ?
C19 C20 C24 120.0(2) . . ?
C16 C21 H21 107.3 . . ?
C16 C21 C22 111.0(2) . . ?
C22 C21 H21 107.3 . . ?
C23 C21 C16 114.4(2) . . ?
C23 C21 H21 107.3 . . ?
C23 C21 C22 109.1(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.9 . . ?
C20 C24 C25 110.3(2) . . ?
C20 C24 C26 112.7(2) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 110.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C14 122.6(2) . . ?
C28 C27 C32 120.5(2) . . ?
C32 C27 C14 116.8(2) . . ?
C27 C28 C33 121.8(2) . . ?
C29 C28 C27 118.5(2) . . ?
C29 C28 C33 119.6(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C36 121.7(2) . . ?
C31 C32 C27 118.8(2) . . ?
C31 C32 C36 119.4(2) . . ?
C28 C33 H33 108.1 . . ?
C28 C33 C34 109.9(2) . . ?
C28 C33 C35 112.6(2) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 110.0(2) . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 107.8 . . ?
C32 C36 C37 109.5(2) . . ?
C32 C36 C38 114.1(2) . . ?
C37 C36 H36 107.8 . . ?
C37 C36 C38 109.8(2) . . ?
C38 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39 107.1 . . ?
C44 C39 H39 107.1 . . ?
C44 C39 C40 111.3(8) . . ?
C44 C39 B1 112.8(7) . . ?
B1 C39 H39 107.1 . . ?
B1 C39 C40 111.1(8) . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 C39 115.6(8) . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.1(8) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C41 C42 C43 108.8(8) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 110.2 . . ?
C42 C43 H43B 110.2 . . ?
C42 C43 C44 107.7(9) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
C39 C44 C43 110.9(8) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
C40B C39B H39B 109.3 . . ?
C44B C39B H39B 109.3 . . ?
C44B C39B C40B 107.3(8) . . ?
C44B C39B B1 118.1(8) . . ?
B1 C39B H39B 109.3 . . ?
B1 C39B C40B 103.1(6) . . ?
C39B C40B H40C 109.3 . . ?
C39B C40B H40D 109.3 . . ?
H40C C40B H40D 108.0 . . ?
C41B C40B C39B 111.5(7) . . ?
C41B C40B H40C 109.3 . . ?
C41B C40B H40D 109.3 . . ?
C40B C41B H41C 109.1 . . ?
C40B C41B H41D 109.1 . . ?
C40B C41B C42B 112.6(8) . . ?
H41C C41B H41D 107.8 . . ?
C42B C41B H41C 109.1 . . ?
C42B C41B H41D 109.1 . . ?
C41B C42B H42C 109.7 . . ?
C41B C42B H42D 109.7 . . ?
C41B C42B C43B 109.9(8) . . ?
H42C C42B H42D 108.2 . . ?
C43B C42B H42C 109.7 . . ?
C43B C42B H42D 109.7 . . ?
C42B C43B H43C 110.0 . . ?
C42B C43B H43D 110.0 . . ?
H43C C43B H43D 108.4 . . ?
C44B C43B C42B 108.6(8) . . ?
C44B C43B H43C 110.0 . . ?
C44B C43B H43D 110.0 . . ?
C39B C44B H44C 109.8 . . ?
C39B C44B H44D 109.8 . . ?
C43B C44B C39B 109.3(8) . . ?
C43B C44B H44C 109.8 . . ?
C43B C44B H44D 109.8 . . ?
H44C C44B H44D 108.3 . . ?
C40C C39C H39C 108.0 . . ?
C40C C39C B1 114.1(13) . . ?
C44C C39C H39C 108.0 . . ?
C44C C39C C40C 115.2(12) . . ?
C44C C39C B1 103.3(14) . . ?
B1 C39C H39C 108.0 . . ?
C39C C40C H40E 109.5 . . ?
C39C C40C H40F 109.5 . . ?
H40E C40C H40F 108.1 . . ?
C41C C40C C39C 110.9(12) . . ?
C41C C40C H40E 109.5 . . ?
C41C C40C H40F 109.5 . . ?
C40C C41C H41E 107.5 . . ?
C40C C41C H41F 107.4 . . ?
H41E C41C H41F 107.0 . . ?
C42C C41C C40C 119.5(12) . . ?
C42C C41C H41E 107.4 . . ?
C42C C41C H41F 107.5 . . ?
C41C C42C H42E 109.1 . . ?
C41C C42C H42F 109.1 . . ?
C41C C42C C43C 112.5(11) . . ?
H42E C42C H42F 107.8 . . ?
C43C C42C H42E 109.1 . . ?
C43C C42C H42F 109.1 . . ?
C42C C43C H43E 108.7 . . ?
C42C C43C H43F 108.7 . . ?
C42C C43C C44C 114.2(14) . . ?
H43E C43C H43F 107.6 . . ?
C44C C43C H43E 108.7 . . ?
C44C C43C H43F 108.7 . . ?
C39C C44C C43C 108.7(14) . . ?
C39C C44C H44E 109.9 . . ?
C39C C44C H44F 109.9 . . ?
C43C C44C H44E 109.9 . . ?
C43C C44C H44F 109.9 . . ?
H44E C44C H44F 108.3 . . ?
O1 B1 C2 107.9(2) . . ?
O1 B1 C39 121.3(5) . . ?
O1 B1 C39B 110.0(4) . . ?
O1 B1 C39C 130.5(6) . . ?
C2 B1 C39C 119.4(6) . . ?
C39 B1 C2 130.2(5) . . ?
C39B B1 C2 141.1(5) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028214'
#######################################################################
#
#                 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_JFig905
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            (9-BBN)CH2N(9-BBN)ArDipp2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H67 B2 N, C5 H12'
_chemical_formula_sum            'C52 H79 B2 N'
_chemical_formula_weight         739.78
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.9432(9)
_cell_length_b                   12.5599(6)
_cell_length_c                   17.1099(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.099(2)
_cell_angle_gamma                90
_cell_volume                     4499.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.354
_cell_measurement_theta_min      2.533
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.9219.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31342
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.448
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6181
_reflns_number_total             8280
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8280
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+3.6412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3SB-C2SB = C4SB-C3SB = C5S-C4SB = C2SB-C1S
 1.54 with sigma of 0.02
 C2S-C1S = C3S-C2S = C4S-C3S = C5S-C4S
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4SB) = Uanis(C4S)
Uanis(C3S) = Uanis(C3SB)
Uanis(C2S) = Uanis(C2SB)
4. Rigid body (RIGU) restrains
 C1S, C2S, C3S, C3SB, C4SB, C4S, C5S, C2SB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=Sof(H5SD)=Sof(H5SE)=Sof(H5SF)=Sof(C2SB)=
 Sof(H2SC)=Sof(H2SD)=Sof(C3SB)=Sof(H3SC)=Sof(H3SD)=Sof(C4SB)=Sof(H4SC)=
 Sof(H4SD)=1-FVAR(1)
 Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C2S)=
 Sof(H2SA)=Sof(H2SB)=Sof(C3S)=Sof(H3SB)=Sof(H3SA)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29), C32(H32), C36(H36), C40(H40), C44(H44)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C2S(H2SA,H2SB), C3S(H3SB,
 H3SA), C4S(H4SA,H4SB), C2SB(H2SC,H2SD), C3SB(H3SC,H3SD), C4SB(H4SC,H4SD)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23),
 C24(H24)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C1S(H1SA,H1SB,H1SC), C1S(H1SD,H1SE,H1SF), C5S(H5SD,H5SE,H5SF),
 C5S(H5SA,H5SB,H5SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.27161(7) 0.49768(13) 0.61596(9) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.30040(9) 0.56979(16) 0.67615(11) 0.0166(4) Uani 1 1 d . . . . .
H1A H 0.2663 0.5894 0.7128 0.020 Uiso 1 1 calc R . . . .
H1B H 0.3134 0.6360 0.6493 0.020 Uiso 1 1 calc R . . . .
C2 C 0.23073(8) 0.55310(15) 0.55961(10) 0.0146(4) Uani 1 1 d . . . . .
C3 C 0.16392(9) 0.53576(16) 0.55327(11) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.12761(9) 0.60058(17) 0.50298(12) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.0825 0.5919 0.5012 0.026 Uiso 1 1 calc R . . . .
C5 C 0.15449(9) 0.67605(17) 0.45616(12) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.1286 0.7184 0.4222 0.028 Uiso 1 1 calc R . . . .
C6 C 0.21977(9) 0.68950(16) 0.45915(11) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.2390 0.7393 0.4251 0.023 Uiso 1 1 calc R . . . .
C7 C 0.25822(9) 0.63146(15) 0.51121(10) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.12524(9) 0.45093(17) 0.59249(12) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.11080(9) 0.45684(18) 0.67206(12) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.06914(10) 0.3817(2) 0.70331(14) 0.0344(6) Uani 1 1 d . . . . .
H10 H 0.0598 0.3841 0.7574 0.041 Uiso 1 1 calc R . . . .
C11 C 0.04140(11) 0.3041(2) 0.65680(15) 0.0380(6) Uani 1 1 d . . . . .
H11 H 0.0134 0.2533 0.6790 0.046 Uiso 1 1 calc R . . . .
C12 C 0.05426(10) 0.3002(2) 0.57835(15) 0.0332(5) Uani 1 1 d . . . . .
H12 H 0.0343 0.2472 0.5467 0.040 Uiso 1 1 calc R . . . .
C13 C 0.09583(9) 0.37200(18) 0.54431(13) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.13489(9) 0.54582(18) 0.72444(12) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.1658 0.5890 0.6939 0.030 Uiso 1 1 calc R . . . .
C15 C 0.08055(11) 0.6193(2) 0.74799(16) 0.0421(7) Uani 1 1 d . . . . .
H15A H 0.0610 0.6511 0.7011 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.0974 0.6758 0.7821 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.0484 0.5782 0.7759 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.17031(11) 0.5037(2) 0.79727(13) 0.0375(6) Uani 1 1 d . . . . .
H16A H 0.1406 0.4634 0.8295 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.1877 0.5636 0.8275 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.2053 0.4570 0.7814 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.10613(10) 0.36309(19) 0.45628(13) 0.0284(5) Uani 1 1 d . . . . .
H17 H 0.1421 0.4115 0.4425 0.034 Uiso 1 1 calc R . . . .
C18 C 0.04646(11) 0.3986(2) 0.40950(14) 0.0377(6) Uani 1 1 d . . . . .
H18A H 0.0107 0.3515 0.4215 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.0551 0.3951 0.3535 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.0356 0.4719 0.4237 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.12323(11) 0.2504(2) 0.42955(14) 0.0366(6) Uani 1 1 d . . . . .
H19A H 0.1597 0.2242 0.4606 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.1343 0.2518 0.3742 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.0866 0.2032 0.4368 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.32758(9) 0.66262(15) 0.51183(10) 0.0147(4) Uani 1 1 d . . . . .
C21 C 0.37333(9) 0.59893(16) 0.47463(10) 0.0166(4) Uani 1 1 d . . . . .
C22 C 0.43615(9) 0.63512(17) 0.47226(11) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.4677 0.5920 0.4487 0.023 Uiso 1 1 calc R . . . .
C23 C 0.45342(9) 0.73273(17) 0.50367(11) 0.0213(4) Uani 1 1 d . . . . .
H23 H 0.4965 0.7559 0.5018 0.026 Uiso 1 1 calc R . . . .
C24 C 0.40821(9) 0.79616(17) 0.53756(11) 0.0193(4) Uani 1 1 d . . . . .
H24 H 0.4203 0.8638 0.5579 0.023 Uiso 1 1 calc R . . . .
C25 C 0.34481(9) 0.76292(15) 0.54266(10) 0.0157(4) Uani 1 1 d . . . . .
C26 C 0.35351(9) 0.49744(16) 0.43248(11) 0.0189(4) Uani 1 1 d . . . . .
H26 H 0.3182 0.4640 0.4623 0.023 Uiso 1 1 calc R . . . .
C27 C 0.32761(10) 0.52458(18) 0.35030(12) 0.0267(5) Uani 1 1 d . . . . .
H27A H 0.2926 0.5760 0.3543 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.3118 0.4596 0.3248 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.3619 0.5555 0.3193 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.40723(10) 0.41611(17) 0.42615(12) 0.0246(5) Uani 1 1 d . . . . .
H28A H 0.4414 0.4456 0.3943 0.037 Uiso 1 1 calc GR . . . .
H28B H 0.3906 0.3510 0.4016 0.037 Uiso 1 1 calc GR . . . .
H28C H 0.4242 0.3995 0.4785 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.29682(9) 0.83750(16) 0.58019(11) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.2561 0.7973 0.5869 0.022 Uiso 1 1 calc R . . . .
C30 C 0.28285(10) 0.93312(17) 0.52691(12) 0.0252(5) Uani 1 1 d . . . . .
H30A H 0.3225 0.9725 0.5182 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.2518 0.9800 0.5518 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.2653 0.9080 0.4767 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.31944(10) 0.87679(17) 0.66088(12) 0.0249(5) Uani 1 1 d . . . . .
H31A H 0.3285 0.8155 0.6948 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.2860 0.9206 0.6840 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.3583 0.9194 0.6555 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.43183(9) 0.54062(16) 0.70011(11) 0.0188(4) Uani 1 1 d . . . . .
H32 H 0.4339 0.5287 0.6424 0.023 Uiso 1 1 calc R . . . .
C33 C 0.44717(9) 0.65930(17) 0.71905(11) 0.0212(4) Uani 1 1 d . . . . .
H33A H 0.4931 0.6718 0.7099 0.025 Uiso 1 1 calc R . . . .
H33B H 0.4227 0.7047 0.6819 0.025 Uiso 1 1 calc R . . . .
C34 C 0.43236(9) 0.69523(18) 0.80240(11) 0.0230(5) Uani 1 1 d . . . . .
H34A H 0.4672 0.6708 0.8379 0.028 Uiso 1 1 calc R . . . .
H34B H 0.4318 0.7740 0.8039 0.028 Uiso 1 1 calc R . . . .
C35 C 0.36880(9) 0.65384(17) 0.83312(11) 0.0225(5) Uani 1 1 d . . . . .
H35A H 0.3336 0.6947 0.8079 0.027 Uiso 1 1 calc R . . . .
H35B H 0.3674 0.6678 0.8900 0.027 Uiso 1 1 calc R . . . .
C36 C 0.35671(9) 0.53295(17) 0.81883(11) 0.0194(4) Uani 1 1 d . . . . .
H36 H 0.3123 0.5149 0.8347 0.023 Uiso 1 1 calc R . . . .
C37 C 0.40393(10) 0.45842(19) 0.86148(12) 0.0272(5) Uani 1 1 d . . . . .
H37A H 0.4050 0.4776 0.9176 0.033 Uiso 1 1 calc R . . . .
H37B H 0.3875 0.3847 0.8573 0.033 Uiso 1 1 calc R . . . .
C38 C 0.47262(10) 0.45991(19) 0.83170(13) 0.0291(5) Uani 1 1 d . . . . .
H38A H 0.4949 0.5230 0.8538 0.035 Uiso 1 1 calc R . . . .
H38B H 0.4952 0.3958 0.8515 0.035 Uiso 1 1 calc R . . . .
C39 C 0.47759(9) 0.46291(18) 0.74284(12) 0.0247(5) Uani 1 1 d . . . . .
H39A H 0.4695 0.3903 0.7224 0.030 Uiso 1 1 calc R . . . .
H39B H 0.5219 0.4822 0.7297 0.030 Uiso 1 1 calc R . . . .
C40 C 0.25045(9) 0.29763(17) 0.56833(12) 0.0225(5) Uani 1 1 d . . . . .
H40 H 0.2198 0.3312 0.5302 0.027 Uiso 1 1 calc R . . . .
C41 C 0.21297(10) 0.22566(18) 0.62506(13) 0.0266(5) Uani 1 1 d . . . . .
H41A H 0.1775 0.2678 0.6468 0.032 Uiso 1 1 calc R . . . .
H41B H 0.1938 0.1663 0.5947 0.032 Uiso 1 1 calc R . . . .
C42 C 0.25214(11) 0.17874(19) 0.69310(14) 0.0330(5) Uani 1 1 d . . . . .
H42A H 0.2226 0.1480 0.7315 0.040 Uiso 1 1 calc R . . . .
H42B H 0.2789 0.1201 0.6731 0.040 Uiso 1 1 calc R . . . .
C43 C 0.29538(11) 0.25968(19) 0.73480(13) 0.0293(5) Uani 1 1 d . . . . .
H43A H 0.3268 0.2206 0.7679 0.035 Uiso 1 1 calc R . . . .
H43B H 0.2690 0.3035 0.7698 0.035 Uiso 1 1 calc R . . . .
C44 C 0.33161(9) 0.33403(16) 0.68024(12) 0.0222(4) Uani 1 1 d . . . . .
H44 H 0.3520 0.3916 0.7124 0.027 Uiso 1 1 calc R . . . .
C45 C 0.38366(10) 0.27908(18) 0.63252(13) 0.0268(5) Uani 1 1 d . . . . .
H45A H 0.4082 0.3345 0.6050 0.032 Uiso 1 1 calc R . . . .
H45B H 0.4135 0.2425 0.6692 0.032 Uiso 1 1 calc R . . . .
C46 C 0.35924(10) 0.19778(18) 0.57198(14) 0.0300(5) Uani 1 1 d . . . . .
H46A H 0.3944 0.1803 0.5364 0.036 Uiso 1 1 calc R . . . .
H46B H 0.3475 0.1315 0.5996 0.036 Uiso 1 1 calc R . . . .
C47 C 0.30157(10) 0.23558(17) 0.52294(13) 0.0256(5) Uani 1 1 d . . . . .
H47A H 0.2810 0.1726 0.4984 0.031 Uiso 1 1 calc R . . . .
H47B H 0.3171 0.2816 0.4804 0.031 Uiso 1 1 calc R . . . .
B1 B 0.36035(10) 0.52919(18) 0.72727(13) 0.0181(5) Uani 1 1 d . . . . .
B2 B 0.28282(10) 0.38742(19) 0.61971(13) 0.0191(5) Uani 1 1 d . . . . .
C1S C 0.14481(18) 0.5663(4) 0.2649(2) 0.0897(12) Uani 1 1 d D . . . .
H1SA H 0.1753 0.6251 0.2604 0.135 Uiso 0.745(5) 1 calc GR . P A 1
H1SB H 0.1667 0.5039 0.2869 0.135 Uiso 0.745(5) 1 calc GR . P A 1
H1SC H 0.1101 0.5875 0.2992 0.135 Uiso 0.745(5) 1 calc GR . P A 1
H1SD H 0.1887 0.5447 0.2778 0.135 Uiso 0.255(5) 1 calc GR . P A 2
H1SE H 0.1165 0.5045 0.2683 0.135 Uiso 0.255(5) 1 calc GR . P A 2
H1SF H 0.1312 0.6211 0.3018 0.135 Uiso 0.255(5) 1 calc GR . P A 2
C5S C 0.09612(19) 0.5497(3) 0.0033(2) 0.0846(11) Uani 1 1 d D . . . .
H5SD H 0.1063 0.4824 -0.0225 0.127 Uiso 0.255(5) 1 calc GR . P A 2
H5SE H 0.1358 0.5859 0.0192 0.127 Uiso 0.255(5) 1 calc GR . P A 2
H5SF H 0.0718 0.5952 -0.0331 0.127 Uiso 0.255(5) 1 calc GR . P A 2
H5SA H 0.0712 0.5486 -0.0458 0.127 Uiso 0.745(5) 1 calc GR . P A 1
H5SB H 0.1060 0.4766 0.0194 0.127 Uiso 0.745(5) 1 calc GR . P A 1
H5SC H 0.1360 0.5890 -0.0043 0.127 Uiso 0.745(5) 1 calc GR . P A 1
C2S C 0.1192(3) 0.5408(6) 0.1895(3) 0.0995(14) Uani 0.745(5) 1 d D . P A 1
H2SA H 0.1568 0.5229 0.1578 0.119 Uiso 0.745(5) 1 calc R . P A 1
H2SB H 0.0959 0.4731 0.1968 0.119 Uiso 0.745(5) 1 calc R . P A 1
C3S C 0.0815(3) 0.5991(6) 0.1423(3) 0.0977(14) Uani 0.745(5) 1 d D . P A 1
H3SB H 0.0996 0.6714 0.1491 0.117 Uiso 0.745(5) 1 calc R . P A 1
H3SA H 0.0410 0.6006 0.1711 0.117 Uiso 0.745(5) 1 calc R . P A 1
C4S C 0.0595(3) 0.6014(6) 0.0631(3) 0.0809(12) Uani 0.745(5) 1 d D . P A 1
H4SA H 0.0547 0.6771 0.0480 0.097 Uiso 0.745(5) 1 calc R . P A 1
H4SB H 0.0162 0.5698 0.0615 0.097 Uiso 0.745(5) 1 calc R . P A 1
C2SB C 0.1417(9) 0.6132(16) 0.1780(8) 0.0995(14) Uani 0.255(5) 1 d D . P A 2
H2SC H 0.1230 0.6854 0.1803 0.119 Uiso 0.255(5) 1 calc R . P A 2
H2SD H 0.1860 0.6210 0.1596 0.119 Uiso 0.255(5) 1 calc R . P A 2
C3SB C 0.1085(8) 0.5567(16) 0.1239(10) 0.0977(14) Uani 0.255(5) 1 d D . P A 2
H3SC H 0.1138 0.4863 0.1493 0.117 Uiso 0.255(5) 1 calc R . P A 2
H3SD H 0.1417 0.5569 0.0835 0.117 Uiso 0.255(5) 1 calc R . P A 2
C4SB C 0.0571(6) 0.5280(16) 0.0739(7) 0.0809(12) Uani 0.255(5) 1 d D . P A 2
H4SC H 0.0196 0.5755 0.0783 0.097 Uiso 0.255(5) 1 calc R . P A 2
H4SD H 0.0443 0.4525 0.0789 0.097 Uiso 0.255(5) 1 calc R . P A 2


_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 1.490(2) . ?
N1 C2 1.454(2) . ?
N1 B2 1.406(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 B1 1.600(3) . ?
C2 C3 1.418(3) . ?
C2 C7 1.416(3) . ?
C3 C4 1.399(3) . ?
C3 C8 1.504(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C7 C20 1.504(3) . ?
C8 C9 1.402(3) . ?
C8 C13 1.422(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.513(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 C17 1.530(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.525(3) . ?
C14 C16 1.532(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.537(3) . ?
C17 C19 1.532(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.409(3) . ?
C20 C25 1.410(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.518(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(3) . ?
C25 C29 1.525(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.536(3) . ?
C26 C28 1.525(3) . ?
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 H29 1.0000 . ?
C29 C30 1.533(3) . ?
C29 C31 1.533(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.558(3) . ?
C32 C39 1.542(3) . ?
C32 B1 1.582(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.533(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.558(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.536(3) . ?
C36 B1 1.571(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.551(3) . ?
C40 C47 1.546(3) . ?
C40 B2 1.575(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.529(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.532(3) . ?
C44 H44 1.0000 . ?
C44 C45 1.538(3) . ?
C44 B2 1.589(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.535(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.533(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S C2S 1.423(6) . ?
C1S C2SB 1.599(14) . ?
C5S H5SD 0.9800 . ?
C5S H5SE 0.9800 . ?
C5S H5SF 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S C4S 1.445(6) . ?
C5S C4SB 1.497(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.339(7) . ?
C3S H3SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S C4S 1.422(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C2SB H2SC 0.9900 . ?
C2SB H2SD 0.9900 . ?
C2SB C3SB 1.349(16) . ?
C3SB H3SC 0.9900 . ?
C3SB H3SD 0.9900 . ?
C3SB C4SB 1.409(15) . ?
C4SB H4SC 0.9900 . ?
C4SB H4SD 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
C2 N1 C1 113.11(15) . . ?
B2 N1 C1 120.14(16) . . ?
B2 N1 C2 126.68(16) . . ?
N1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
N1 C1 B1 119.15(16) . . ?
H1A C1 H1B 107.0 . . ?
B1 C1 H1A 107.5 . . ?
B1 C1 H1B 107.5 . . ?
C3 C2 N1 122.99(17) . . ?
C7 C2 N1 118.67(16) . . ?
C7 C2 C3 118.27(17) . . ?
C2 C3 C8 127.86(17) . . ?
C4 C3 C2 118.79(18) . . ?
C4 C3 C8 113.30(16) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.56(18) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.82(18) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.33(19) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C20 125.46(16) . . ?
C6 C7 C2 120.05(17) . . ?
C6 C7 C20 114.46(17) . . ?
C9 C8 C3 121.57(18) . . ?
C9 C8 C13 120.05(19) . . ?
C13 C8 C3 117.79(18) . . ?
C8 C9 C14 122.59(19) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 C14 118.38(19) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C17 123.64(19) . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 C17 117.8(2) . . ?
C9 C14 H14 107.7 . . ?
C9 C14 C15 111.19(17) . . ?
C9 C14 C16 112.17(19) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C16 110.25(19) . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 108.0 . . ?
C13 C17 C18 111.27(18) . . ?
C13 C17 C19 113.57(19) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 107.77(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C7 120.93(17) . . ?
C21 C20 C25 120.32(17) . . ?
C25 C20 C7 118.37(16) . . ?
C20 C21 C26 120.59(17) . . ?
C22 C21 C20 118.59(18) . . ?
C22 C21 C26 120.64(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.17(18) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.02(18) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.12(19) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C29 122.72(17) . . ?
C24 C25 C20 118.72(18) . . ?
C24 C25 C29 118.55(17) . . ?
C21 C26 H26 108.0 . . ?
C21 C26 C27 109.70(17) . . ?
C21 C26 C28 113.62(16) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 109.38(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 108.0 . . ?
C25 C29 C30 110.53(16) . . ?
C25 C29 C31 112.48(16) . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C31 C29 C30 109.62(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32 109.6 . . ?
C33 C32 B1 102.61(16) . . ?
C39 C32 H32 109.6 . . ?
C39 C32 C33 112.53(16) . . ?
C39 C32 B1 112.71(17) . . ?
B1 C32 H32 109.6 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 115.50(17) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.33(16) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.62(17) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36 109.1 . . ?
C35 C36 B1 100.08(16) . . ?
C37 C36 C35 114.73(17) . . ?
C37 C36 H36 109.1 . . ?
C37 C36 B1 114.36(17) . . ?
B1 C36 H36 109.1 . . ?
C36 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 C36 115.70(17) . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.40(16) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C32 C39 H39A 108.3 . . ?
C32 C39 H39B 108.3 . . ?
C38 C39 C32 115.74(17) . . ?
C38 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C41 C40 H40 109.1 . . ?
C41 C40 B2 106.60(17) . . ?
C47 C40 H40 109.1 . . ?
C47 C40 C41 112.60(18) . . ?
C47 C40 B2 110.27(16) . . ?
B2 C40 H40 109.1 . . ?
C40 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C40 115.50(17) . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C41 113.78(19) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
C42 C43 C44 114.64(18) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C43 C44 H44 108.5 . . ?
C43 C44 C45 114.48(18) . . ?
C43 C44 B2 109.56(17) . . ?
C45 C44 H44 108.5 . . ?
C45 C44 B2 107.27(17) . . ?
B2 C44 H44 108.5 . . ?
C44 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 115.22(17) . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.34(18) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C40 C47 H47A 108.4 . . ?
C40 C47 H47B 108.4 . . ?
C46 C47 C40 115.30(18) . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C32 B1 C1 123.20(17) . . ?
C36 B1 C1 118.89(17) . . ?
C36 B1 C32 110.76(16) . . ?
N1 B2 C40 127.59(18) . . ?
N1 B2 C44 123.37(18) . . ?
C40 B2 C44 109.03(18) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C2SB C1S H1SD 109.5 . . ?
C2SB C1S H1SE 109.5 . . ?
C2SB C1S H1SF 109.5 . . ?
H5SD C5S H5SE 109.5 . . ?
H5SD C5S H5SF 109.5 . . ?
H5SE C5S H5SF 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
C4SB C5S H5SD 109.5 . . ?
C4SB C5S H5SE 109.5 . . ?
C4SB C5S H5SF 109.5 . . ?
C1S C2S H2SA 105.0 . . ?
C1S C2S H2SB 105.0 . . ?
H2SA C2S H2SB 105.8 . . ?
C3S C2S C1S 129.2(6) . . ?
C3S C2S H2SA 105.0 . . ?
C3S C2S H2SB 105.0 . . ?
C2S C3S H3SB 102.1 . . ?
C2S C3S H3SA 102.1 . . ?
C2S C3S C4S 139.8(6) . . ?
H3SB C3S H3SA 104.8 . . ?
C4S C3S H3SB 102.1 . . ?
C4S C3S H3SA 102.1 . . ?
C5S C4S H4SA 107.3 . . ?
C5S C4S H4SB 107.3 . . ?
C3S C4S C5S 119.9(4) . . ?
C3S C4S H4SA 107.3 . . ?
C3S C4S H4SB 107.3 . . ?
H4SA C4S H4SB 106.9 . . ?
C1S C2SB H2SC 108.0 . . ?
C1S C2SB H2SD 108.0 . . ?
H2SC C2SB H2SD 107.3 . . ?
C3SB C2SB C1S 117.1(16) . . ?
C3SB C2SB H2SC 108.0 . . ?
C3SB C2SB H2SD 108.0 . . ?
C2SB C3SB H3SC 96.7 . . ?
C2SB C3SB H3SD 96.7 . . ?
C2SB C3SB C4SB 158.3(17) . . ?
H3SC C3SB H3SD 103.5 . . ?
C4SB C3SB H3SC 96.7 . . ?
C4SB C3SB H3SD 96.7 . . ?
C5S C4SB H4SC 113.4 . . ?
C5S C4SB H4SD 113.4 . . ?
C3SB C4SB C5S 91.2(11) . . ?
C3SB C4SB H4SC 113.4 . . ?
C3SB C4SB H4SD 113.4 . . ?
H4SC C4SB H4SD 110.7 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028215'
#######################################################################
#
#                 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_JFig992
_audit_creation_date             2014-10-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            Cy2BIM_PhCN
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H65 B N2'
_chemical_formula_sum            'C50 H65 B N2'
_chemical_formula_weight         704.85
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3306(9)
_cell_length_b                   13.0545(10)
_cell_length_c                   25.512(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.626(4)
_cell_angle_gamma                90
_cell_volume                     4106.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3576
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.520
_cell_measurement_theta_min      2.272
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1733 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8678.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4621
_reflns_number_total             7524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.2395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C27(H27), C30(H30), C39(H39), C42(H42), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19),
 C23(H23), C24(H24), C25(H25), C35(H35), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.70422(14) 0.67090(14) 0.60519(7) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.65196(16) 0.73776(15) 0.52556(7) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.76872(18) 0.60946(17) 0.56724(8) 0.0177(5) Uani 1 1 d . . . . .
H1 H 0.8480 0.6193 0.5741 0.021 Uiso 1 1 calc R . . . .
C2 C 0.64207(18) 0.74034(17) 0.57681(9) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.55923(19) 0.81181(18) 0.59975(9) 0.0209(5) Uani 1 1 d . . . . .
C4 C 0.54802(19) 0.83906(17) 0.65257(9) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.5968 0.8122 0.6782 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4662(2) 0.90491(19) 0.66756(10) 0.0278(6) Uani 1 1 d . . . . .
H5 H 0.4589 0.9225 0.7035 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3948(2) 0.9454(2) 0.63097(10) 0.0358(7) Uani 1 1 d . . . . .
H6 H 0.3383 0.9899 0.6418 0.043 Uiso 1 1 calc R . . . .
C7 C 0.4057(2) 0.9212(2) 0.57858(10) 0.0380(7) Uani 1 1 d . . . . .
H7 H 0.3574 0.9494 0.5532 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4877(2) 0.85552(19) 0.56338(10) 0.0298(6) Uani 1 1 d . . . . .
H8 H 0.4954 0.8398 0.5273 0.036 Uiso 1 1 calc R . . . .
C9 C 0.73996(18) 0.49396(17) 0.56839(9) 0.0194(5) Uani 1 1 d . . . . .
H9 H 0.7341 0.4730 0.6060 0.023 Uiso 1 1 calc R . . . .
C10 C 0.83062(19) 0.43032(17) 0.54392(9) 0.0226(6) Uani 1 1 d . . . . .
H10A H 0.8422 0.4537 0.5075 0.027 Uiso 1 1 calc R . . . .
H10B H 0.8988 0.4415 0.5639 0.027 Uiso 1 1 calc R . . . .
C11 C 0.8039(2) 0.31633(19) 0.54363(10) 0.0281(6) Uani 1 1 d . . . . .
H11A H 0.8004 0.2911 0.5802 0.034 Uiso 1 1 calc R . . . .
H11B H 0.8622 0.2784 0.5256 0.034 Uiso 1 1 calc R . . . .
C12 C 0.69581(19) 0.29590(19) 0.51589(10) 0.0263(6) Uani 1 1 d . . . . .
H12A H 0.7014 0.3153 0.4785 0.032 Uiso 1 1 calc R . . . .
H12B H 0.6789 0.2218 0.5176 0.032 Uiso 1 1 calc R . . . .
C13 C 0.60518(19) 0.35628(18) 0.54093(10) 0.0272(6) Uani 1 1 d . . . . .
H13A H 0.5948 0.3321 0.5773 0.033 Uiso 1 1 calc R . . . .
H13B H 0.5368 0.3445 0.5212 0.033 Uiso 1 1 calc R . . . .
C14 C 0.63094(18) 0.47084(18) 0.54150(9) 0.0221(6) Uani 1 1 d . . . . .
H14A H 0.5726 0.5077 0.5600 0.027 Uiso 1 1 calc R . . . .
H14B H 0.6325 0.4965 0.5050 0.027 Uiso 1 1 calc R . . . .
C15 C 0.73839(17) 0.69077(17) 0.65869(8) 0.0159(5) Uani 1 1 d . . . . .
C16 C 0.81355(18) 0.77011(17) 0.66852(9) 0.0180(5) Uani 1 1 d . . . . .
C17 C 0.82479(18) 0.80624(17) 0.71980(9) 0.0195(5) Uani 1 1 d . . . . .
H17 H 0.8725 0.8618 0.7269 0.023 Uiso 1 1 calc R . . . .
C18 C 0.76787(19) 0.76258(18) 0.76035(9) 0.0230(6) Uani 1 1 d . . . . .
H18 H 0.7704 0.7923 0.7943 0.028 Uiso 1 1 calc R . . . .
C19 C 0.70702(18) 0.67513(18) 0.75114(9) 0.0196(5) Uani 1 1 d . . . . .
H19 H 0.6734 0.6416 0.7798 0.024 Uiso 1 1 calc R . . . .
C20 C 0.69397(17) 0.63519(17) 0.70072(9) 0.0173(5) Uani 1 1 d . . . . .
C21 C 0.89069(18) 0.81306(18) 0.62841(9) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.87682(19) 0.91162(18) 0.60716(9) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.9573(2) 0.9508(2) 0.57464(10) 0.0302(6) Uani 1 1 d . . . . .
H23 H 0.9478 1.0167 0.5595 0.036 Uiso 1 1 calc R . . . .
C24 C 1.0500(2) 0.8961(2) 0.56414(10) 0.0330(7) Uani 1 1 d . . . . .
H24 H 1.1038 0.9243 0.5420 0.040 Uiso 1 1 calc R . . . .
C25 C 1.0644(2) 0.8003(2) 0.58574(10) 0.0300(6) Uani 1 1 d . . . . .
H25 H 1.1287 0.7632 0.5785 0.036 Uiso 1 1 calc R . . . .
C26 C 0.98632(19) 0.75676(18) 0.61808(9) 0.0230(6) Uani 1 1 d . . . . .
C27 C 0.7800(2) 0.97866(18) 0.61932(10) 0.0293(6) Uani 1 1 d . . . . .
H27 H 0.7276 0.9368 0.6400 0.035 Uiso 1 1 calc R . . . .
C28 C 0.8148(2) 1.0706(2) 0.65322(11) 0.0427(8) Uani 1 1 d . . . . .
H28A H 0.8450 1.0459 0.6866 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.7517 1.1140 0.6600 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.8698 1.1104 0.6347 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.7214(2) 1.0153(2) 0.56931(11) 0.0418(8) Uani 1 1 d . . . . .
H29A H 0.7677 1.0640 0.5507 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.6533 1.0489 0.5787 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.7060 0.9564 0.5466 0.063 Uiso 1 1 calc GR . . . .
C30 C 1.01014(19) 0.65323(19) 0.64311(9) 0.0241(6) Uani 1 1 d . . . . .
H30 H 0.9388 0.6192 0.6495 0.029 Uiso 1 1 calc R . . . .
C31 C 1.0672(2) 0.6654(2) 0.69661(10) 0.0365(7) Uani 1 1 d . . . . .
H31A H 1.1379 0.6983 0.6918 0.055 Uiso 1 1 calc GR . . . .
H31B H 1.0776 0.5978 0.7126 0.055 Uiso 1 1 calc GR . . . .
H31C H 1.0225 0.7079 0.7195 0.055 Uiso 1 1 calc GR . . . .
C32 C 1.0760(2) 0.5816(2) 0.60852(11) 0.0336(7) Uani 1 1 d . . . . .
H32A H 1.0416 0.5768 0.5738 0.050 Uiso 1 1 calc GR . . . .
H32B H 1.0790 0.5134 0.6245 0.050 Uiso 1 1 calc GR . . . .
H32C H 1.1498 0.6085 0.6050 0.050 Uiso 1 1 calc GR . . . .
C33 C 0.64502(18) 0.52942(17) 0.69618(8) 0.0178(5) Uani 1 1 d . . . . .
C34 C 0.53405(19) 0.51214(18) 0.68688(9) 0.0211(6) Uani 1 1 d . . . . .
C35 C 0.4963(2) 0.41213(19) 0.68412(9) 0.0255(6) Uani 1 1 d . . . . .
H35 H 0.4217 0.4000 0.6769 0.031 Uiso 1 1 calc R . . . .
C36 C 0.5652(2) 0.32978(19) 0.69165(9) 0.0276(6) Uani 1 1 d . . . . .
H36 H 0.5382 0.2618 0.6892 0.033 Uiso 1 1 calc R . . . .
C37 C 0.6734(2) 0.34707(19) 0.70279(9) 0.0256(6) Uani 1 1 d . . . . .
H37 H 0.7201 0.2902 0.7086 0.031 Uiso 1 1 calc R . . . .
C38 C 0.71575(19) 0.44544(18) 0.70576(9) 0.0216(6) Uani 1 1 d . . . . .
C39 C 0.45343(19) 0.59969(19) 0.68327(9) 0.0243(6) Uani 1 1 d . . . . .
H39 H 0.4947 0.6651 0.6878 0.029 Uiso 1 1 calc R . . . .
C40 C 0.3712(2) 0.5926(2) 0.72812(11) 0.0370(7) Uani 1 1 d . . . . .
H40A H 0.3278 0.5302 0.7240 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.3234 0.6525 0.7271 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.4101 0.5905 0.7618 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.3943(2) 0.6048(2) 0.63040(10) 0.0306(6) Uani 1 1 d . . . . .
H41A H 0.4474 0.6108 0.6023 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.3461 0.6645 0.6297 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.3514 0.5423 0.6253 0.046 Uiso 1 1 calc GR . . . .
C42 C 0.83533(19) 0.45985(19) 0.72002(9) 0.0254(6) Uani 1 1 d . . . . .
H42 H 0.8559 0.5310 0.7095 0.030 Uiso 1 1 calc R . . . .
C43 C 0.8541(2) 0.4512(2) 0.77926(10) 0.0346(7) Uani 1 1 d . . . . .
H43A H 0.8143 0.5057 0.7971 0.052 Uiso 1 1 calc GR . . . .
H43B H 0.9318 0.4579 0.7872 0.052 Uiso 1 1 calc GR . . . .
H43C H 0.8284 0.3844 0.7915 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.9104(2) 0.3859(2) 0.69077(10) 0.0326(7) Uani 1 1 d . . . . .
H44A H 0.8958 0.3155 0.7020 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.9862 0.4032 0.6987 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.8971 0.3919 0.6530 0.049 Uiso 1 1 calc GR . . . .
C45 C 0.78042(19) 0.64162(19) 0.45720(9) 0.0250(6) Uani 1 1 d . . . . .
H45 H 0.7867 0.5656 0.4535 0.030 Uiso 1 1 calc R . . . .
C46 C 0.8951(2) 0.6862(2) 0.45275(10) 0.0315(7) Uani 1 1 d . . . . .
H46A H 0.9388 0.6655 0.4838 0.038 Uiso 1 1 calc R . . . .
H46B H 0.9303 0.6579 0.4212 0.038 Uiso 1 1 calc R . . . .
C47 C 0.8928(2) 0.8014(2) 0.44919(10) 0.0355(7) Uani 1 1 d . . . . .
H47A H 0.9678 0.8274 0.4456 0.043 Uiso 1 1 calc R . . . .
H47B H 0.8627 0.8299 0.4819 0.043 Uiso 1 1 calc R . . . .
C48 C 0.8243(2) 0.8372(2) 0.40258(10) 0.0371(7) Uani 1 1 d . . . . .
H48A H 0.8214 0.9130 0.4021 0.045 Uiso 1 1 calc R . . . .
H48B H 0.8579 0.8139 0.3696 0.045 Uiso 1 1 calc R . . . .
C49 C 0.7099(2) 0.7944(2) 0.40619(10) 0.0339(7) Uani 1 1 d . . . . .
H49A H 0.6732 0.8256 0.4366 0.041 Uiso 1 1 calc R . . . .
H49B H 0.6685 0.8135 0.3742 0.041 Uiso 1 1 calc R . . . .
C50 C 0.7091(2) 0.6797(2) 0.41201(9) 0.0287(6) Uani 1 1 d . . . . .
H50A H 0.7343 0.6484 0.3790 0.034 Uiso 1 1 calc R . . . .
H50B H 0.6336 0.6566 0.4177 0.034 Uiso 1 1 calc R . . . .
B1 B 0.7342(2) 0.6640(2) 0.51359(11) 0.0210(6) 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
N1 C1 1.493(3) . ?
N1 C2 1.386(3) . ?
N1 C15 1.447(3) . ?
N2 C2 1.315(3) . ?
N2 B1 1.434(3) . ?
C1 H1 1.0000 . ?
C1 C9 1.549(3) . ?
C1 B1 1.596(3) . ?
C2 C3 1.507(3) . ?
C3 C4 1.402(3) . ?
C3 C8 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.531(3) . ?
C9 C14 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.411(3) . ?
C15 C20 1.410(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.512(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 C33 1.511(3) . ?
C21 C22 1.406(3) . ?
C21 C26 1.417(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.515(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 C30 1.522(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.537(4) . ?
C27 C29 1.536(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.537(3) . ?
C30 C32 1.526(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.404(3) . ?
C33 C38 1.420(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.517(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 C42 1.526(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.540(3) . ?
C39 C41 1.528(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.531(3) . ?
C42 C44 1.536(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.534(3) . ?
C45 C50 1.526(3) . ?
C45 B1 1.581(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.525(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.521(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.505(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 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
C2 N1 C1 107.94(17) . . ?
C2 N1 C15 121.93(18) . . ?
C15 N1 C1 123.78(17) . . ?
C2 N2 B1 107.60(19) . . ?
N1 C1 H1 110.2 . . ?
N1 C1 C9 112.75(17) . . ?
N1 C1 B1 100.22(18) . . ?
C9 C1 H1 110.2 . . ?
C9 C1 B1 113.03(19) . . ?
B1 C1 H1 110.2 . . ?
N1 C2 C3 125.1(2) . . ?
N2 C2 N1 116.5(2) . . ?
N2 C2 C3 118.2(2) . . ?
C4 C3 C2 127.2(2) . . ?
C8 C3 C2 114.9(2) . . ?
C8 C3 C4 117.9(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.7(2) . . ?
C7 C8 H8 119.2 . . ?
C1 C9 H9 107.6 . . ?
C10 C9 C1 110.61(18) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C14 110.56(18) . . ?
C14 C9 C1 112.51(18) . . ?
C14 C9 H9 107.6 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 111.88(19) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.0(2) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.0(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C9 C14 H14A 109.2 . . ?
C9 C14 H14B 109.2 . . ?
C13 C14 C9 112.21(19) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 N1 118.90(19) . . ?
C20 C15 N1 120.9(2) . . ?
C20 C15 C16 120.2(2) . . ?
C15 C16 C21 124.7(2) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C21 116.9(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C33 124.8(2) . . ?
C19 C20 C15 117.8(2) . . ?
C19 C20 C33 117.0(2) . . ?
C22 C21 C16 121.7(2) . . ?
C22 C21 C26 120.1(2) . . ?
C26 C21 C16 117.7(2) . . ?
C21 C22 C27 122.9(2) . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 C27 118.4(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C30 122.7(2) . . ?
C25 C26 C21 118.6(2) . . ?
C25 C26 C30 118.6(2) . . ?
C22 C27 H27 107.9 . . ?
C22 C27 C28 110.5(2) . . ?
C22 C27 C29 112.0(2) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.5(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 107.2 . . ?
C26 C30 C31 111.4(2) . . ?
C26 C30 C32 113.8(2) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C32 C30 C31 109.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C20 123.2(2) . . ?
C34 C33 C38 120.0(2) . . ?
C38 C33 C20 116.6(2) . . ?
C33 C34 C39 121.7(2) . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 C39 119.1(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.7(2) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C42 122.4(2) . . ?
C37 C38 C33 118.4(2) . . ?
C37 C38 C42 119.3(2) . . ?
C34 C39 H39 107.7 . . ?
C34 C39 C40 110.2(2) . . ?
C34 C39 C41 113.11(19) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C41 C39 C40 110.3(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.3 . . ?
C38 C42 C43 111.2(2) . . ?
C38 C42 C44 113.1(2) . . ?
C43 C42 H42 107.3 . . ?
C43 C42 C44 110.3(2) . . ?
C44 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45 107.3 . . ?
C46 C45 B1 109.8(2) . . ?
C50 C45 H45 107.3 . . ?
C50 C45 C46 110.2(2) . . ?
C50 C45 B1 114.6(2) . . ?
B1 C45 H45 107.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.5(2) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.3(2) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.3(2) . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 112.3(2) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C45 C50 H50A 108.9 . . ?
C45 C50 H50B 108.9 . . ?
C49 C50 C45 113.2(2) . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
N2 B1 C1 107.4(2) . . ?
N2 B1 C45 125.5(2) . . ?
C45 B1 C1 127.1(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028216'
#######################################################################
#
#                 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_JFig1010
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            (9-BBN)BIM-thf
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H60 B N O, 1.5(C6 H6)'
_chemical_formula_sum            'C52 H69 B N O'
_chemical_formula_weight         734.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6296(3)
_cell_length_b                   23.2451(8)
_cell_length_c                   18.4090(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.1930(10)
_cell_angle_gamma                90
_cell_volume                     4409.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      2.207
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0541 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8984.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6593
_reflns_number_total             9019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+1.8194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42 = C43-C42A = C42-C41 = C42A-C41A = C41A-C40 = C41-C40
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C26A)
Uanis(C27A) = Uanis(C27)
Uanis(C28) = Uanis(C28A)
Uanis(C42A) = Uanis(C42)
Uanis(C41A) = Uanis(C41)
4. Rigid body (RIGU) restrains
 C28A, C28, C26A, C26, C27A, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H43C)=Sof(H43D)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=
 Sof(C42A)=Sof(H42C)=Sof(H42D)=1-FVAR(2)
 Sof(H43A)=Sof(H43B)=Sof(H40A)=Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C29(H29), C36(H36), C32(H32), C14(H14), C17(H17), C26(H26), C26A(H26A)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C43(H43A,
 H43B), C43(H43C,H43D), C39(H39A,H39B), C38(H38A,H38B), C40(H40A,H40B),
 C40(H40C,H40D), C42(H42A,H42B), C41(H41A,H41B), C41A(H41C,H41D), C42A(H42C,
 H42D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C1(H1), C5(H5), C4(H4), C24(H24), C12(H12), C10(H10), C23(H23),
 C11(H11), C22(H22), C3S(H3S), C4S(H4S), C2S(H2S), C5S(H5S), C1S(H1S), C6S(H6S)
6.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C28(H28A,
 H28B,H28C), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.69705(11) 0.84161(5) 0.20104(6) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.72322(12) 0.78461(6) 0.34357(7) 0.0225(3) Uani 1 1 d . . . . .
C7 C 0.73092(13) 0.80137(7) 0.47447(8) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.73264(13) 0.76185(7) 0.41644(8) 0.0206(3) Uani 1 1 d . . . . .
C20 C 0.72489(14) 0.86459(7) 0.45818(8) 0.0225(3) Uani 1 1 d . . . . .
C6 C 0.73526(14) 0.78113(7) 0.54613(9) 0.0224(3) Uani 1 1 d . . . . .
H6 H 0.7371 0.8077 0.5855 0.027 Uiso 1 1 calc R . . . .
C3 C 0.73437(14) 0.70234(7) 0.43086(8) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.73204(16) 0.65742(7) 0.37189(9) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.83951(15) 0.89477(7) 0.45782(9) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.81029(14) 0.77265(7) 0.30864(8) 0.0216(3) Uani 1 1 d . . . . .
H1 H 0.8815 0.7499 0.3345 0.026 Uiso 1 1 calc R . . . .
C29 C 0.97048(15) 0.86466(7) 0.47835(10) 0.0285(4) Uani 1 1 d . . . . .
H29 H 0.9541 0.8223 0.4760 0.034 Uiso 1 1 calc R . . . .
C36 C 0.77571(15) 0.74151(7) 0.16372(9) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.6911 0.7240 0.1666 0.031 Uiso 1 1 calc R . . . .
C5 C 0.73695(15) 0.72271(7) 0.56077(9) 0.0249(4) Uani 1 1 d . . . . .
H5 H 0.7393 0.7093 0.6098 0.030 Uiso 1 1 calc R . . . .
C4 C 0.73522(15) 0.68392(7) 0.50339(9) 0.0258(4) Uani 1 1 d . . . . .
H4 H 0.7346 0.6439 0.5135 0.031 Uiso 1 1 calc R . . . .
C9 C 0.84264(18) 0.62337(7) 0.37504(9) 0.0311(4) Uani 1 1 d . . . . .
C32 C 0.94431(16) 0.82131(8) 0.21517(9) 0.0282(4) Uani 1 1 d . . . . .
H32 H 0.9667 0.8543 0.2508 0.034 Uiso 1 1 calc R . . . .
C35 C 0.88297(16) 0.69550(7) 0.18700(9) 0.0284(4) Uani 1 1 d . . . . .
H35A H 0.8757 0.6781 0.2349 0.034 Uiso 1 1 calc R . . . .
H35B H 0.8667 0.6647 0.1487 0.034 Uiso 1 1 calc R . . . .
C24 C 0.83187(17) 0.95323(8) 0.44036(10) 0.0322(4) Uani 1 1 d . . . . .
H24 H 0.9087 0.9739 0.4398 0.039 Uiso 1 1 calc R . . . .
C13 C 0.61622(17) 0.64733(8) 0.31621(9) 0.0310(4) Uani 1 1 d . . . . .
C33 C 1.05199(16) 0.77551(8) 0.23705(10) 0.0308(4) Uani 1 1 d . . . . .
H33A H 1.1325 0.7913 0.2269 0.037 Uiso 1 1 calc R . . . .
H33B H 1.0691 0.7687 0.2917 0.037 Uiso 1 1 calc R . . . .
C14 C 0.97087(18) 0.63396(8) 0.43231(10) 0.0359(4) Uani 1 1 d . . . . .
H14 H 0.9594 0.6686 0.4622 0.043 Uiso 1 1 calc R . . . .
C34 C 1.02296(16) 0.71722(8) 0.19667(10) 0.0326(4) Uani 1 1 d . . . . .
H34A H 1.0408 0.7206 0.1465 0.039 Uiso 1 1 calc R . . . .
H34B H 1.0833 0.6881 0.2252 0.039 Uiso 1 1 calc R . . . .
C37 C 0.76173(17) 0.76484(8) 0.08335(9) 0.0306(4) Uani 1 1 d . . . . .
H37A H 0.7490 0.7319 0.0483 0.037 Uiso 1 1 calc R . . . .
H37B H 0.6827 0.7890 0.0697 0.037 Uiso 1 1 calc R . . . .
C43 C 0.55953(16) 0.82512(8) 0.18609(10) 0.0331(4) Uani 1 1 d D . . . .
H43A H 0.5439 0.7998 0.2263 0.040 Uiso 0.736(4) 1 calc R . P A 1
H43B H 0.5318 0.8048 0.1375 0.040 Uiso 0.736(4) 1 calc R . P A 1
H43C H 0.5229 0.8183 0.1319 0.040 Uiso 0.264(4) 1 calc R . P A 2
H43D H 0.5485 0.7899 0.2142 0.040 Uiso 0.264(4) 1 calc R . P A 2
C39 C 0.92808(18) 0.84439(8) 0.13466(10) 0.0352(4) Uani 1 1 d . . . . .
H39A H 0.8676 0.8775 0.1273 0.042 Uiso 1 1 calc R . . . .
H39B H 1.0132 0.8588 0.1296 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6142(2) 0.60222(8) 0.26595(10) 0.0392(5) Uani 1 1 d . . . . .
H12 H 0.5370 0.5946 0.2286 0.047 Uiso 1 1 calc R . . . .
C21 C 0.60480(16) 0.89324(8) 0.44297(11) 0.0359(4) Uani 1 1 d . . . . .
C10 C 0.8354(2) 0.57892(8) 0.32314(10) 0.0416(5) Uani 1 1 d . . . . .
H10 H 0.9096 0.5556 0.3249 0.050 Uiso 1 1 calc R . . . .
C23 C 0.71391(19) 0.98130(8) 0.42393(12) 0.0415(5) Uani 1 1 d . . . . .
H23 H 0.7097 1.0210 0.4113 0.050 Uiso 1 1 calc R . . . .
C38 C 0.87746(18) 0.80050(9) 0.07235(9) 0.0358(4) Uani 1 1 d . . . . .
H38A H 0.9490 0.7740 0.0694 0.043 Uiso 1 1 calc R . . . .
H38B H 0.8512 0.8211 0.0239 0.043 Uiso 1 1 calc R . . . .
C40 C 0.71369(19) 0.89673(8) 0.24098(10) 0.0375(4) Uani 1 1 d D . . . .
H40A H 0.7862 0.9192 0.2303 0.045 Uiso 0.736(4) 1 calc R . P A 1
H40B H 0.7288 0.8912 0.2958 0.045 Uiso 0.736(4) 1 calc R . P A 1
H40C H 0.7752 0.8914 0.2905 0.045 Uiso 0.264(4) 1 calc R . P A 2
H40D H 0.7525 0.9248 0.2124 0.045 Uiso 0.264(4) 1 calc R . P A 2
C30 C 1.04195(18) 0.87929(9) 0.55791(10) 0.0387(4) Uani 1 1 d . . . . .
H30A H 1.0584 0.9208 0.5620 0.058 Uiso 1 1 calc GR . . . .
H30B H 1.1247 0.8585 0.5709 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.9890 0.8680 0.5923 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.7227(2) 0.56832(8) 0.26949(11) 0.0457(5) Uani 1 1 d . . . . .
H11 H 0.7192 0.5377 0.2348 0.055 Uiso 1 1 calc R . . . .
C16 C 1.08133(19) 0.64657(10) 0.39542(11) 0.0449(5) Uani 1 1 d . . . . .
H16A H 1.0973 0.6127 0.3673 0.067 Uiso 1 1 calc GR . . . .
H16B H 1.1600 0.6559 0.4340 0.067 Uiso 1 1 calc GR . . . .
H16C H 1.0578 0.6792 0.3611 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.49619(17) 0.68359(10) 0.31297(10) 0.0426(5) Uani 1 1 d . . . . .
H17 H 0.5261 0.7232 0.3301 0.051 Uiso 1 1 calc R . . . .
C19 C 0.40710(18) 0.68880(10) 0.23433(11) 0.0445(5) Uani 1 1 d . . . . .
H19A H 0.4582 0.7004 0.1991 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.3402 0.7178 0.2345 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.3658 0.6516 0.2190 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.60154(19) 0.95168(9) 0.42578(13) 0.0477(5) Uani 1 1 d . . . . .
H22 H 0.5210 0.9716 0.4152 0.057 Uiso 1 1 calc R . . . .
B1 B 0.80989(17) 0.79276(8) 0.22471(10) 0.0238(4) Uani 1 1 d . . . . .
C26 C 0.4812(5) 0.8618(2) 0.4516(2) 0.0358(9) Uani 0.723(5) 1 d . . P B 1
H26 H 0.5083 0.8241 0.4765 0.043 Uiso 0.723(5) 1 calc R . P B 1
C31 C 1.05383(19) 0.87849(14) 0.42458(12) 0.0692(8) Uani 1 1 d . . . . .
H31A H 1.0022 0.8741 0.3729 0.104 Uiso 1 1 calc GR . . . .
H31B H 1.1280 0.8521 0.4335 0.104 Uiso 1 1 calc GR . . . .
H31C H 1.0852 0.9182 0.4326 0.104 Uiso 1 1 calc GR . . . .
C3S C 0.2027(3) 0.51553(10) 0.27479(16) 0.0627(6) Uani 1 1 d . . . . .
H3S H 0.1635 0.5149 0.3159 0.075 Uiso 1 1 calc R . . . .
C15 C 1.0074(3) 0.58361(11) 0.48677(13) 0.0633(7) Uani 1 1 d . . . . .
H15A H 0.9361 0.5759 0.5106 0.095 Uiso 1 1 calc GR . . . .
H15B H 1.0859 0.5933 0.5253 0.095 Uiso 1 1 calc GR . . . .
H15C H 1.0236 0.5494 0.4594 0.095 Uiso 1 1 calc GR . . . .
C4S C 0.1509(2) 0.54812(10) 0.21386(18) 0.0683(8) Uani 1 1 d . . . . .
H4S H 0.0755 0.5705 0.2121 0.082 Uiso 1 1 calc R . . . .
C2S C 0.3115(3) 0.48345(10) 0.27714(15) 0.0651(7) Uani 1 1 d . . . . .
H2S H 0.3478 0.4609 0.3202 0.078 Uiso 1 1 calc R . . . .
C42 C 0.4864(4) 0.88273(16) 0.1842(2) 0.0480(8) Uani 0.736(4) 1 d D . P A 1
H42A H 0.4348 0.8912 0.1328 0.058 Uiso 0.736(4) 1 calc R . P A 1
H42B H 0.4273 0.8814 0.2182 0.058 Uiso 0.736(4) 1 calc R . P A 1
C5S C 0.2096(3) 0.54853(11) 0.15323(17) 0.0721(9) Uani 1 1 d . . . . .
H5S H 0.1743 0.5714 0.1103 0.087 Uiso 1 1 calc R . . . .
C1S C 0.3689(3) 0.48341(11) 0.21809(18) 0.0684(7) Uani 1 1 d . . . . .
H1S H 0.4441 0.4608 0.2203 0.082 Uiso 1 1 calc R . . . .
C6S C 0.3185(3) 0.51560(12) 0.15660(16) 0.0692(7) Uani 1 1 d . . . . .
H6S H 0.3583 0.5155 0.1157 0.083 Uiso 1 1 calc R . . . .
C41 C 0.5848(3) 0.92518(12) 0.20850(18) 0.0407(7) Uani 0.736(4) 1 d D . P A 1
H41A H 0.5615 0.9501 0.2468 0.049 Uiso 0.736(4) 1 calc R . P A 1
H41B H 0.5911 0.9497 0.1656 0.049 Uiso 0.736(4) 1 calc R . P A 1
C27 C 0.4047(3) 0.89430(18) 0.49897(17) 0.0456(9) Uani 0.723(5) 1 d . . P B 1
H27A H 0.4623 0.9037 0.5478 0.068 Uiso 0.723(5) 1 calc GR . P B 1
H27B H 0.3332 0.8701 0.5062 0.068 Uiso 0.723(5) 1 calc GR . P B 1
H27C H 0.3697 0.9299 0.4733 0.068 Uiso 0.723(5) 1 calc GR . P B 1
C18 C 0.4174(2) 0.66067(17) 0.36617(13) 0.0890(11) Uani 1 1 d . . . . .
H18A H 0.3847 0.6221 0.3500 0.133 Uiso 1 1 calc GR . . . .
H18B H 0.3442 0.6865 0.3653 0.133 Uiso 1 1 calc GR . . . .
H18C H 0.4730 0.6587 0.4172 0.133 Uiso 1 1 calc GR . . . .
C28 C 0.3955(3) 0.8494(2) 0.3725(2) 0.0561(11) Uani 0.723(5) 1 d . . P B 1
H28A H 0.3662 0.8859 0.3471 0.084 Uiso 0.723(5) 1 calc GR . P B 1
H28B H 0.3200 0.8266 0.3765 0.084 Uiso 0.723(5) 1 calc GR . P B 1
H28C H 0.4459 0.8280 0.3435 0.084 Uiso 0.723(5) 1 calc GR . P B 1
C28A C 0.3669(10) 0.8817(5) 0.3645(6) 0.0561(11) Uani 0.277(5) 1 d . . P B 2
H28D H 0.3445 0.9206 0.3774 0.084 Uiso 0.277(5) 1 calc GR . P B 2
H28E H 0.2915 0.8564 0.3597 0.084 Uiso 0.277(5) 1 calc GR . P B 2
H28F H 0.3927 0.8826 0.3169 0.084 Uiso 0.277(5) 1 calc GR . P B 2
C26A C 0.4793(15) 0.8589(8) 0.4262(7) 0.0358(9) Uani 0.277(5) 1 d . . P B 2
H26A H 0.4971 0.8178 0.4160 0.043 Uiso 0.277(5) 1 calc R . P B 2
C27A C 0.4406(8) 0.8635(5) 0.4987(5) 0.0456(9) Uani 0.277(5) 1 d . . P B 2
H27D H 0.5115 0.8495 0.5395 0.068 Uiso 0.277(5) 1 calc GR . P B 2
H27E H 0.3628 0.8403 0.4962 0.068 Uiso 0.277(5) 1 calc GR . P B 2
H27F H 0.4222 0.9038 0.5078 0.068 Uiso 0.277(5) 1 calc GR . P B 2
C41A C 0.5929(8) 0.9202(3) 0.2520(5) 0.0407(7) Uani 0.264(4) 1 d D . P A 2
H41C H 0.5722 0.9582 0.2278 0.049 Uiso 0.264(4) 1 calc R . P A 2
H41D H 0.5930 0.9229 0.3057 0.049 Uiso 0.264(4) 1 calc R . P A 2
C42A C 0.5007(12) 0.8719(5) 0.2107(6) 0.0480(8) Uani 0.264(4) 1 d D . P A 2
H42C H 0.4487 0.8577 0.2448 0.058 Uiso 0.264(4) 1 calc R . P A 2
H42D H 0.4396 0.8893 0.1668 0.058 Uiso 0.264(4) 1 calc R . P A 2


_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
O1 C43 1.470(2) . ?
O1 C40 1.466(2) . ?
O1 B1 1.631(2) . ?
N1 C2 1.4226(19) . ?
N1 C1 1.2803(19) . ?
C7 C2 1.412(2) . ?
C7 C20 1.498(2) . ?
C7 C6 1.391(2) . ?
C2 C3 1.408(2) . ?
C20 C25 1.407(2) . ?
C20 C21 1.406(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(2) . ?
C3 C8 1.502(2) . ?
C3 C4 1.400(2) . ?
C8 C9 1.407(2) . ?
C8 C13 1.415(2) . ?
C25 C29 1.521(2) . ?
C25 C24 1.394(2) . ?
C1 H1 0.9500 . ?
C1 B1 1.613(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.514(2) . ?
C29 C31 1.516(3) . ?
C36 H36 1.0000 . ?
C36 C35 1.545(2) . ?
C36 C37 1.548(2) . ?
C36 B1 1.616(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C9 C14 1.525(3) . ?
C9 C10 1.397(2) . ?
C32 H32 1.0000 . ?
C32 C33 1.543(2) . ?
C32 C39 1.546(2) . ?
C32 B1 1.623(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.540(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C13 C12 1.395(3) . ?
C13 C17 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.540(3) . ?
C14 H14 1.0000 . ?
C14 C16 1.522(3) . ?
C14 C15 1.528(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.537(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C42 1.545(4) . ?
C43 C42A 1.385(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.531(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.545(6) . ?
C21 C26A 1.520(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.507(3) . ?
C40 C41A 1.454(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 H11 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C19 1.528(3) . ?
C17 C18 1.531(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.529(5) . ?
C26 C28 1.545(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.354(4) . ?
C3S C2S 1.368(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.406(4) . ?
C2S H2S 0.9500 . ?
C2S C1S 1.371(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.428(5) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.376(4) . ?
C1S H1S 0.9500 . ?
C1S C6S 1.353(4) . ?
C6S H6S 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C28A C26A 1.527(17) . ?
C26A H26A 1.0000 . ?
C26A C27A 1.493(13) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.561(13) . ?
C42A H42C 0.9900 . ?
C42A H42D 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
C43 O1 B1 120.04(12) . . ?
C40 O1 C43 108.29(13) . . ?
C40 O1 B1 118.94(12) . . ?
C1 N1 C2 120.03(13) . . ?
C2 C7 C20 119.64(13) . . ?
C6 C7 C2 119.59(14) . . ?
C6 C7 C20 120.78(14) . . ?
C7 C2 N1 117.41(14) . . ?
C3 C2 N1 122.54(14) . . ?
C3 C2 C7 119.91(14) . . ?
C25 C20 C7 119.70(14) . . ?
C21 C20 C7 119.79(14) . . ?
C21 C20 C25 120.51(15) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.84(15) . . ?
C5 C6 H6 119.6 . . ?
C2 C3 C8 123.35(13) . . ?
C4 C3 C2 118.49(14) . . ?
C4 C3 C8 118.14(14) . . ?
C9 C8 C3 119.73(14) . . ?
C9 C8 C13 120.43(15) . . ?
C13 C8 C3 119.73(15) . . ?
C20 C25 C29 120.67(14) . . ?
C24 C25 C20 119.05(15) . . ?
C24 C25 C29 120.26(14) . . ?
N1 C1 H1 117.1 . . ?
N1 C1 B1 125.85(14) . . ?
B1 C1 H1 117.1 . . ?
C25 C29 H29 107.7 . . ?
C30 C29 C25 110.41(14) . . ?
C30 C29 H29 107.7 . . ?
C30 C29 C31 110.43(15) . . ?
C31 C29 C25 112.71(16) . . ?
C31 C29 H29 107.7 . . ?
C35 C36 H36 108.4 . . ?
C35 C36 C37 113.50(13) . . ?
C35 C36 B1 107.01(13) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 B1 110.99(14) . . ?
B1 C36 H36 108.4 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.54(15) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.59(15) . . ?
C5 C4 H4 119.2 . . ?
C8 C9 C14 122.28(15) . . ?
C10 C9 C8 118.87(17) . . ?
C10 C9 C14 118.84(17) . . ?
C33 C32 H32 108.4 . . ?
C33 C32 C39 113.03(14) . . ?
C33 C32 B1 107.82(13) . . ?
C39 C32 H32 108.4 . . ?
C39 C32 B1 110.57(13) . . ?
B1 C32 H32 108.4 . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C34 C35 C36 115.56(14) . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.66(16) . . ?
C23 C24 H24 119.7 . . ?
C8 C13 C17 120.66(15) . . ?
C12 C13 C8 118.29(17) . . ?
C12 C13 C17 121.02(16) . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 115.67(14) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C9 C14 H14 107.6 . . ?
C9 C14 C15 111.73(18) . . ?
C16 C14 C9 112.28(15) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 109.91(17) . . ?
C15 C14 H14 107.6 . . ?
C35 C34 C33 114.70(14) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C36 114.97(14) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
O1 C43 H43A 110.9 . . ?
O1 C43 H43B 110.9 . . ?
O1 C43 H43C 111.0 . . ?
O1 C43 H43D 111.0 . . ?
O1 C43 C42 104.48(19) . . ?
H43A C43 H43B 108.9 . . ?
H43C C43 H43D 109.0 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C42A C43 O1 104.0(5) . . ?
C42A C43 H43C 111.0 . . ?
C42A C43 H43D 111.0 . . ?
C32 C39 H39A 108.5 . . ?
C32 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C38 C39 C32 115.04(15) . . ?
C38 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.31(18) . . ?
C11 C12 H12 119.3 . . ?
C20 C21 C26 120.6(2) . . ?
C20 C21 C26A 120.0(7) . . ?
C22 C21 C20 118.56(16) . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 C26A 119.6(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.06(19) . . ?
C11 C10 H10 119.5 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.13(17) . . ?
C22 C23 H23 119.9 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 C37 113.98(14) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
O1 C40 H40A 111.5 . . ?
O1 C40 H40B 111.5 . . ?
O1 C40 H40C 108.9 . . ?
O1 C40 H40D 108.9 . . ?
O1 C40 C41 101.45(16) . . ?
H40A C40 H40B 109.3 . . ?
H40C C40 H40D 107.7 . . ?
C41 C40 H40A 111.5 . . ?
C41 C40 H40B 111.5 . . ?
C41A C40 O1 113.3(3) . . ?
C41A C40 H40C 108.9 . . ?
C41A C40 H40D 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.03(17) . . ?
C10 C11 H11 120.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 107.5 . . ?
C13 C17 C19 113.63(15) . . ?
C13 C17 C18 111.6(2) . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 108.93(16) . . ?
C18 C17 H17 107.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.08(17) . . ?
C23 C22 H22 119.5 . . ?
C1 B1 O1 106.66(12) . . ?
C1 B1 C36 113.52(14) . . ?
C1 B1 C32 115.24(13) . . ?
C36 B1 O1 107.58(12) . . ?
C36 B1 C32 106.26(13) . . ?
C32 B1 O1 107.19(13) . . ?
C21 C26 H26 107.8 . . ?
C27 C26 C21 114.2(4) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 110.9(4) . . ?
C28 C26 C21 108.1(3) . . ?
C28 C26 H26 107.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0(3) . . ?
C2S C3S H3S 120.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3S C4S H4S 120.3 . . ?
C3S C4S C5S 119.5(3) . . ?
C5S C4S H4S 120.3 . . ?
C3S C2S H2S 119.6 . . ?
C3S C2S C1S 120.8(3) . . ?
C1S C2S H2S 119.6 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C41 C42 C43 105.4(3) . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C4S C5S H5S 120.3 . . ?
C6S C5S C4S 119.5(2) . . ?
C6S C5S H5S 120.3 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S C2S 120.1(3) . . ?
C6S C1S H1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S C5S 120.1(3) . . ?
C1S C6S H6S 120.0 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 C40 110.2(2) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
C21 C26A C28A 117.2(11) . . ?
C21 C26A H26A 110.0 . . ?
C28A C26A H26A 110.0 . . ?
C27A C26A C21 101.6(9) . . ?
C27A C26A C28A 107.6(11) . . ?
C27A C26A H26A 110.0 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C40 C41A H41C 112.2 . . ?
C40 C41A H41D 112.2 . . ?
C40 C41A C42A 97.6(6) . . ?
H41C C41A H41D 109.8 . . ?
C42A C41A H41C 112.2 . . ?
C42A C41A H41D 112.2 . . ?
C43 C42A C41A 116.4(9) . . ?
C43 C42A H42C 108.2 . . ?
C43 C42A H42D 108.2 . . ?
C41A C42A H42C 108.2 . . ?
C41A C42A H42D 108.2 . . ?
H42C C42A H42D 107.3 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028217'
#######################################################################
#
#                 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_JFig1013
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            (9-BBN)BIM_CO2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 B N O2'
_chemical_formula_sum            'C40 H52 B N O2'
_chemical_formula_weight         589.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1073(3)
_cell_length_b                   16.6024(4)
_cell_length_c                   20.2451(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.2730(10)
_cell_angle_gamma                90
_cell_volume                     3387.79(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.358
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.8092.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5440
_reflns_number_total             6949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+1.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C23(H23), C26(H26), C35(H35), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C31(H31),
 C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.81464(9) 0.34745(6) 0.22136(5) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.79041(9) 0.46767(6) 0.27158(5) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.61014(10) 0.38401(6) 0.24788(6) 0.0117(2) Uani 1 1 d . . . . .
C1 C 0.74026(13) 0.40651(8) 0.25007(7) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.59149(13) 0.29978(8) 0.22518(7) 0.0130(3) Uani 1 1 d . . . . .
H2 H 0.5710 0.2640 0.2628 0.016 Uiso 1 1 calc R . . . .
C3 C 0.49067(14) 0.28676(8) 0.16529(7) 0.0156(3) Uani 1 1 d . . . . .
H3 H 0.4065 0.3136 0.1762 0.019 Uiso 1 1 calc R . . . .
C4 C 0.53193(14) 0.32594(9) 0.10074(7) 0.0186(3) Uani 1 1 d . . . . .
H4A H 0.4499 0.3390 0.0730 0.022 Uiso 1 1 calc R . . . .
H4B H 0.5763 0.3776 0.1127 0.022 Uiso 1 1 calc R . . . .
C5 C 0.62344(15) 0.27840(9) 0.05745(8) 0.0207(3) Uani 1 1 d . . . . .
H5A H 0.5829 0.2249 0.0481 0.025 Uiso 1 1 calc R . . . .
H5B H 0.6259 0.3068 0.0146 0.025 Uiso 1 1 calc R . . . .
C6 C 0.76606(15) 0.26543(9) 0.08562(8) 0.0210(3) Uani 1 1 d . . . . .
H6A H 0.8096 0.3186 0.0918 0.025 Uiso 1 1 calc R . . . .
H6B H 0.8143 0.2351 0.0528 0.025 Uiso 1 1 calc R . . . .
C7 C 0.77935(14) 0.21917(8) 0.15291(7) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.8754 0.2071 0.1639 0.022 Uiso 1 1 calc R . . . .
C8 C 0.70311(15) 0.13882(9) 0.14816(8) 0.0214(3) Uani 1 1 d . . . . .
H8A H 0.6863 0.1250 0.1007 0.026 Uiso 1 1 calc R . . . .
H8B H 0.7615 0.0964 0.1687 0.026 Uiso 1 1 calc R . . . .
C9 C 0.57067(15) 0.13549(9) 0.18016(8) 0.0215(3) Uani 1 1 d . . . . .
H9A H 0.5902 0.1421 0.2285 0.026 Uiso 1 1 calc R . . . .
H9B H 0.5343 0.0806 0.1730 0.026 Uiso 1 1 calc R . . . .
C10 C 0.45973(14) 0.19541(8) 0.15842(8) 0.0193(3) Uani 1 1 d . . . . .
H10A H 0.3827 0.1837 0.1843 0.023 Uiso 1 1 calc R . . . .
H10B H 0.4318 0.1845 0.1114 0.023 Uiso 1 1 calc R . . . .
C11 C 0.52593(12) 0.43381(8) 0.28598(7) 0.0112(3) Uani 1 1 d . . . . .
C12 C 0.45231(13) 0.49659(8) 0.25488(7) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.39920(14) 0.55540(8) 0.29469(8) 0.0172(3) Uani 1 1 d . . . . .
H13 H 0.3528 0.5997 0.2743 0.021 Uiso 1 1 calc R . . . .
C14 C 0.41258(14) 0.55063(9) 0.36294(8) 0.0199(3) Uani 1 1 d . . . . .
H14 H 0.3804 0.5927 0.3892 0.024 Uiso 1 1 calc R . . . .
C15 C 0.47351(13) 0.48374(8) 0.39253(7) 0.0168(3) Uani 1 1 d . . . . .
H15 H 0.4772 0.4784 0.4394 0.020 Uiso 1 1 calc R . . . .
C16 C 0.52960(12) 0.42413(8) 0.35502(7) 0.0123(3) Uani 1 1 d . . . . .
C17 C 0.41972(13) 0.50294(8) 0.18138(7) 0.0134(3) Uani 1 1 d . . . . .
C18 C 0.29862(13) 0.46912(8) 0.15468(7) 0.0151(3) Uani 1 1 d . . . . .
C19 C 0.26134(14) 0.48176(9) 0.08779(8) 0.0193(3) Uani 1 1 d . . . . .
H19 H 0.1802 0.4597 0.0691 0.023 Uiso 1 1 calc R . . . .
C20 C 0.34021(14) 0.52584(9) 0.04804(8) 0.0201(3) Uani 1 1 d . . . . .
H20 H 0.3131 0.5339 0.0026 0.024 Uiso 1 1 calc R . . . .
C21 C 0.45868(14) 0.55819(9) 0.07455(8) 0.0181(3) Uani 1 1 d . . . . .
H21 H 0.5128 0.5879 0.0469 0.022 Uiso 1 1 calc R . . . .
C22 C 0.49977(13) 0.54789(8) 0.14120(7) 0.0147(3) Uani 1 1 d . . . . .
C23 C 0.20585(14) 0.42358(9) 0.19791(8) 0.0191(3) Uani 1 1 d . . . . .
H23 H 0.2606 0.4021 0.2372 0.023 Uiso 1 1 calc R . . . .
C24 C 0.10216(15) 0.48078(10) 0.22344(9) 0.0305(4) Uani 1 1 d . . . . .
H24A H 0.1471 0.5244 0.2488 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.0452 0.4510 0.2520 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.0479 0.5035 0.1858 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.13482(15) 0.35206(9) 0.16272(9) 0.0260(4) Uani 1 1 d . . . . .
H25A H 0.0713 0.3720 0.1276 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.0875 0.3211 0.1948 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.2002 0.3174 0.1434 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.62796(14) 0.58719(8) 0.16865(8) 0.0172(3) Uani 1 1 d . . . . .
H26 H 0.6447 0.5703 0.2159 0.021 Uiso 1 1 calc R . . . .
C27 C 0.61522(16) 0.67900(9) 0.16699(8) 0.0249(4) Uani 1 1 d . . . . .
H27A H 0.5894 0.6966 0.1216 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.7006 0.7033 0.1819 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.5475 0.6959 0.1963 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.74624(14) 0.55961(9) 0.13109(8) 0.0224(3) Uani 1 1 d . . . . .
H28A H 0.7526 0.5007 0.1327 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.8280 0.5832 0.1517 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.7336 0.5772 0.0849 0.034 Uiso 1 1 calc GR . . . .
C29 C 0.58250(13) 0.35093(8) 0.39206(7) 0.0132(3) Uani 1 1 d . . . . .
C30 C 0.70465(13) 0.35380(8) 0.42984(7) 0.0151(3) Uani 1 1 d . . . . .
C31 C 0.73979(15) 0.28955(9) 0.47177(8) 0.0200(3) Uani 1 1 d . . . . .
H31 H 0.8222 0.2908 0.4976 0.024 Uiso 1 1 calc R . . . .
C32 C 0.65682(15) 0.22398(9) 0.47648(8) 0.0221(3) Uani 1 1 d . . . . .
H32 H 0.6815 0.1813 0.5061 0.026 Uiso 1 1 calc R . . . .
C33 C 0.53794(15) 0.22042(9) 0.43815(8) 0.0205(3) Uani 1 1 d . . . . .
H33 H 0.4823 0.1746 0.4411 0.025 Uiso 1 1 calc R . . . .
C34 C 0.49848(14) 0.28299(8) 0.39530(7) 0.0153(3) Uani 1 1 d . . . . .
C35 C 0.79836(13) 0.42512(8) 0.42658(7) 0.0165(3) Uani 1 1 d . . . . .
H35 H 0.7603 0.4625 0.3914 0.020 Uiso 1 1 calc R . . . .
C36 C 0.81010(15) 0.47152(9) 0.49196(8) 0.0232(3) Uani 1 1 d . . . . .
H36A H 0.7221 0.4902 0.5024 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.8688 0.5180 0.4879 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.8470 0.4361 0.5274 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.93495(14) 0.39813(10) 0.40719(8) 0.0222(3) Uani 1 1 d . . . . .
H37A H 0.9775 0.3647 0.4426 0.033 Uiso 1 1 calc GR . . . .
H37B H 0.9901 0.4456 0.4005 0.033 Uiso 1 1 calc GR . . . .
H37C H 0.9248 0.3668 0.3661 0.033 Uiso 1 1 calc GR . . . .
C38 C 0.36426(14) 0.27949(9) 0.35570(8) 0.0184(3) Uani 1 1 d . . . . .
H38 H 0.3716 0.3126 0.3149 0.022 Uiso 1 1 calc R . . . .
C39 C 0.25453(15) 0.31686(11) 0.39381(9) 0.0300(4) Uani 1 1 d . . . . .
H39A H 0.2445 0.2858 0.4343 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.1708 0.3161 0.3661 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.2780 0.3726 0.4055 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.32387(17) 0.19460(10) 0.33329(9) 0.0281(4) Uani 1 1 d . . . . .
H40A H 0.3970 0.1694 0.3117 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.2453 0.1975 0.3019 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.3034 0.1625 0.3718 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.73503(16) 0.28237(9) 0.20319(8) 0.0154(3) 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
O1 C1 1.3890(16) . ?
O1 B1 1.3807(19) . ?
O2 C1 1.2019(16) . ?
N1 C1 1.3647(17) . ?
N1 C2 1.4797(17) . ?
N1 C11 1.4495(17) . ?
C2 H2 1.0000 . ?
C2 C3 1.5398(19) . ?
C2 B1 1.576(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.545(2) . ?
C3 C10 1.5527(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.539(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.561(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.540(2) . ?
C7 B1 1.551(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.539(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.4024(19) . ?
C11 C16 1.405(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.504(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3934(19) . ?
C16 C29 1.5053(19) . ?
C17 C18 1.4167(19) . ?
C17 C22 1.4039(19) . ?
C18 C19 1.394(2) . ?
C18 C23 1.529(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 C26 1.5185(19) . ?
C23 H23 1.0000 . ?
C23 C24 1.532(2) . ?
C23 C25 1.535(2) . ?
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 H26 1.0000 . ?
C26 C27 1.530(2) . ?
C26 C28 1.534(2) . ?
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 1.4038(19) . ?
C29 C34 1.4163(19) . ?
C30 C31 1.393(2) . ?
C30 C35 1.5207(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(2) . ?
C34 C38 1.525(2) . ?
C35 H35 1.0000 . ?
C35 C36 1.528(2) . ?
C35 C37 1.5303(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.529(2) . ?
C38 C40 1.527(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
B1 O1 C1 109.94(11) . . ?
C1 N1 C2 111.65(10) . . ?
C1 N1 C11 115.42(11) . . ?
C11 N1 C2 129.65(10) . . ?
O2 C1 O1 121.41(12) . . ?
O2 C1 N1 128.49(12) . . ?
N1 C1 O1 110.09(11) . . ?
N1 C2 H2 110.7 . . ?
N1 C2 C3 116.03(11) . . ?
N1 C2 B1 99.35(11) . . ?
C3 C2 H2 110.7 . . ?
C3 C2 B1 108.72(12) . . ?
B1 C2 H2 110.7 . . ?
C2 C3 H3 106.7 . . ?
C2 C3 C4 113.73(11) . . ?
C2 C3 C10 108.96(11) . . ?
C4 C3 H3 106.7 . . ?
C4 C3 C10 113.63(12) . . ?
C10 C3 H3 106.7 . . ?
C3 C4 H4A 107.7 . . ?
C3 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
C5 C4 C3 118.52(12) . . ?
C5 C4 H4A 107.7 . . ?
C5 C4 H4B 107.7 . . ?
C4 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 C4 116.79(13) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.41(12) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7 108.2 . . ?
C8 C7 C6 111.21(12) . . ?
C8 C7 H7 108.2 . . ?
C8 C7 B1 117.35(12) . . ?
B1 C7 C6 103.27(11) . . ?
B1 C7 H7 108.2 . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C7 117.01(12) . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C8 C9 H9A 107.4 . . ?
C8 C9 H9B 107.4 . . ?
C8 C9 C10 119.81(13) . . ?
H9A C9 H9B 106.9 . . ?
C10 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
C3 C10 H10A 107.8 . . ?
C3 C10 H10B 107.8 . . ?
C9 C10 C3 117.92(12) . . ?
C9 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 N1 119.87(12) . . ?
C12 C11 C16 120.37(12) . . ?
C16 C11 N1 119.43(12) . . ?
C11 C12 C17 124.49(12) . . ?
C13 C12 C11 118.28(13) . . ?
C13 C12 C17 117.14(12) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.57(13) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.10(13) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.31(14) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C29 124.76(12) . . ?
C15 C16 C11 118.65(13) . . ?
C15 C16 C29 116.47(12) . . ?
C18 C17 C12 117.98(12) . . ?
C22 C17 C12 121.16(12) . . ?
C22 C17 C18 120.57(13) . . ?
C17 C18 C23 121.79(13) . . ?
C19 C18 C17 118.30(13) . . ?
C19 C18 C23 119.83(13) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.26(14) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.94(14) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.02(14) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C26 121.96(13) . . ?
C21 C22 C17 118.92(13) . . ?
C21 C22 C26 119.11(13) . . ?
C18 C23 H23 107.7 . . ?
C18 C23 C24 110.52(12) . . ?
C18 C23 C25 113.73(13) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 109.14(12) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.0 . . ?
C22 C26 C27 110.61(12) . . ?
C22 C26 C28 111.45(12) . . ?
C27 C26 H26 108.0 . . ?
C27 C26 C28 110.73(12) . . ?
C28 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C16 120.62(12) . . ?
C30 C29 C34 120.52(13) . . ?
C34 C29 C16 118.30(12) . . ?
C29 C30 C35 121.88(13) . . ?
C31 C30 C29 118.68(13) . . ?
C31 C30 C35 119.43(13) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.13(14) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.10(14) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.96(14) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C38 121.28(13) . . ?
C33 C34 C29 118.56(13) . . ?
C33 C34 C38 120.09(13) . . ?
C30 C35 H35 107.8 . . ?
C30 C35 C36 111.30(12) . . ?
C30 C35 C37 111.09(12) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 110.88(12) . . ?
C37 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.2 . . ?
C34 C38 C39 111.69(13) . . ?
C34 C38 C40 113.53(13) . . ?
C39 C38 H38 107.2 . . ?
C40 C38 H38 107.2 . . ?
C40 C38 C39 109.67(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 B1 C2 108.16(12) . . ?
O1 B1 C7 120.88(13) . . ?
C7 B1 C2 128.80(13) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028218'
#######################################################################
#
#                 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_JFig1017
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            (9-BBN)BIM_H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H54 B N O'
_chemical_formula_sum            'C39 H54 B N O'
_chemical_formula_weight         563.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.347(2)
_cell_length_b                   10.6340(11)
_cell_length_c                   19.7137(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.174(4)
_cell_angle_gamma                90
_cell_volume                     3367.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6610
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.277
_cell_measurement_theta_min      2.335
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1640 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.5568.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         1.268
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II TXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4372
_reflns_number_total             6129
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0872
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+9.3134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1 = N1-H1A
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1B), C2(H2), C6(H6), C22(H22), C25(H25), C34(H34), C37(H37)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C30(H30),
 C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1045(2) 0.3175(3) 0.55313(19) 0.0516(9) Uani 1 1 d D . . . .
H1 H 0.115(3) 0.270(4) 0.519(2) 0.070(17) Uiso 1 1 d D . . . .
N1 N 0.21497(18) 0.3566(3) 0.48350(16) 0.0226(7) Uani 1 1 d D . . . .
H1A H 0.192(3) 0.425(3) 0.456(2) 0.059(15) Uiso 1 1 d D . . . .
C1 C 0.2412(2) 0.4089(4) 0.5583(2) 0.0316(9) Uani 1 1 d . . . . .
H1B H 0.2839 0.3500 0.5912 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2842(2) 0.5383(4) 0.5652(2) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.3228 0.5298 0.5386 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3395(3) 0.5697(5) 0.6445(2) 0.0458(12) Uani 1 1 d . . . . .
H3A H 0.3712 0.4931 0.6671 0.055 Uiso 1 1 calc R . . . .
H3B H 0.3804 0.6340 0.6435 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2968(3) 0.6173(5) 0.6937(2) 0.0546(14) Uani 1 1 d . . . . .
H4A H 0.2672 0.6962 0.6724 0.066 Uiso 1 1 calc R . . . .
H4B H 0.3402 0.6385 0.7419 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2352(3) 0.5288(5) 0.7064(2) 0.0547(14) Uani 1 1 d . . . . .
H5A H 0.2197 0.5636 0.7461 0.066 Uiso 1 1 calc R . . . .
H5B H 0.2632 0.4472 0.7237 0.066 Uiso 1 1 calc R . . . .
C6 C 0.1547(3) 0.5043(4) 0.6392(2) 0.0449(12) Uani 1 1 d . . . . .
H6 H 0.1123 0.4707 0.6576 0.054 Uiso 1 1 calc R . . . .
C7 C 0.1166(3) 0.6237(4) 0.5924(2) 0.0403(11) Uani 1 1 d . . . . .
H7A H 0.0556 0.6228 0.5794 0.048 Uiso 1 1 calc R . . . .
H7B H 0.1390 0.6991 0.6230 0.048 Uiso 1 1 calc R . . . .
C8 C 0.1335(3) 0.6361(4) 0.5214(2) 0.0367(10) Uani 1 1 d . . . . .
H8A H 0.1084 0.5621 0.4905 0.044 Uiso 1 1 calc R . . . .
H8B H 0.1030 0.7111 0.4949 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2240(2) 0.6472(4) 0.5265(2) 0.0351(10) Uani 1 1 d . . . . .
H9A H 0.2475 0.7263 0.5526 0.042 Uiso 1 1 calc R . . . .
H9B H 0.2229 0.6550 0.4762 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2723(2) 0.2938(3) 0.45978(17) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.3033(2) 0.1741(3) 0.48822(17) 0.0193(8) Uani 1 1 d . . . . .
C12 C 0.3529(2) 0.1097(3) 0.45845(18) 0.0245(8) Uani 1 1 d . . . . .
H12 H 0.3756 0.0306 0.4786 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3701(2) 0.1569(4) 0.40087(19) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.4041 0.1108 0.3815 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3376(2) 0.2720(3) 0.37142(18) 0.0222(8) Uani 1 1 d . . . . .
H14 H 0.3486 0.3038 0.3309 0.027 Uiso 1 1 calc R . . . .
C15 C 0.2891(2) 0.3423(3) 0.39997(17) 0.0186(7) Uani 1 1 d . . . . .
C16 C 0.2773(2) 0.1095(3) 0.54436(18) 0.0219(8) Uani 1 1 d . . . . .
C17 C 0.1980(2) 0.0535(3) 0.52182(18) 0.0250(8) Uani 1 1 d . . . . .
C18 C 0.1755(2) -0.0098(4) 0.5731(2) 0.0304(9) Uani 1 1 d . . . . .
H18 H 0.1220 -0.0474 0.5582 0.036 Uiso 1 1 calc R . . . .
C19 C 0.2299(2) -0.0191(4) 0.6459(2) 0.0302(9) Uani 1 1 d . . . . .
H19 H 0.2137 -0.0625 0.6805 0.036 Uiso 1 1 calc R . . . .
C20 C 0.3075(2) 0.0353(4) 0.66706(19) 0.0278(9) Uani 1 1 d . . . . .
H20 H 0.3448 0.0278 0.7166 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3328(2) 0.1007(3) 0.61826(18) 0.0215(8) Uani 1 1 d . . . . .
C22 C 0.1385(2) 0.0580(4) 0.44147(19) 0.0300(9) Uani 1 1 d . . . . .
H22 H 0.1491 0.1387 0.4204 0.036 Uiso 1 1 calc R . . . .
C23 C 0.1566(3) -0.0491(4) 0.3980(2) 0.0447(11) Uani 1 1 d . . . . .
H23A H 0.2152 -0.0458 0.4036 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.1210 -0.0405 0.3461 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.1454 -0.1298 0.4164 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.0468(3) 0.0564(4) 0.4310(2) 0.0408(11) Uani 1 1 d . . . . .
H24A H 0.0328 -0.0255 0.4461 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.0124 0.0710 0.3793 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.0362 0.1227 0.4609 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.4196(2) 0.1581(4) 0.64436(19) 0.0271(9) Uani 1 1 d . . . . .
H25 H 0.4195 0.2235 0.6078 0.032 Uiso 1 1 calc R . . . .
C26 C 0.4846(3) 0.0589(4) 0.6468(2) 0.0424(11) Uani 1 1 d . . . . .
H26A H 0.4860 -0.0066 0.6822 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.5395 0.0986 0.6616 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.4698 0.0212 0.5982 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.4451(2) 0.2231(4) 0.71952(19) 0.0306(9) Uani 1 1 d . . . . .
H27A H 0.3998 0.2778 0.7199 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.4953 0.2736 0.7286 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.4564 0.1592 0.7579 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.2523(2) 0.4644(3) 0.36468(16) 0.0175(7) Uani 1 1 d . . . . .
C29 C 0.3007(2) 0.5751(3) 0.37669(17) 0.0198(8) Uani 1 1 d . . . . .
C30 C 0.2636(2) 0.6854(3) 0.34175(18) 0.0234(8) Uani 1 1 d . . . . .
H30 H 0.2962 0.7596 0.3484 0.028 Uiso 1 1 calc R . . . .
C31 C 0.1796(2) 0.6888(3) 0.29719(19) 0.0257(8) Uani 1 1 d . . . . .
H31 H 0.1547 0.7654 0.2747 0.031 Uiso 1 1 calc R . . . .
C32 C 0.1323(2) 0.5811(3) 0.28562(18) 0.0228(8) Uani 1 1 d . . . . .
H32 H 0.0750 0.5845 0.2548 0.027 Uiso 1 1 calc R . . . .
C33 C 0.1666(2) 0.4673(3) 0.31799(17) 0.0194(8) Uani 1 1 d . . . . .
C34 C 0.3932(2) 0.5754(4) 0.42667(18) 0.0241(8) Uani 1 1 d . . . . .
H34 H 0.4039 0.5002 0.4594 0.029 Uiso 1 1 calc R . . . .
C35 C 0.4479(2) 0.5635(4) 0.3808(2) 0.0345(10) Uani 1 1 d . . . . .
H35A H 0.4374 0.4822 0.3554 0.052 Uiso 1 1 calc GR . . . .
H35B H 0.5068 0.5691 0.4131 0.052 Uiso 1 1 calc GR . . . .
H35C H 0.4344 0.6315 0.3446 0.052 Uiso 1 1 calc GR . . . .
C36 C 0.4189(2) 0.6925(4) 0.4752(2) 0.0347(10) Uani 1 1 d . . . . .
H36A H 0.4160 0.7664 0.4446 0.052 Uiso 1 1 calc GR . . . .
H36B H 0.4761 0.6821 0.5107 0.052 Uiso 1 1 calc GR . . . .
H36C H 0.3813 0.7039 0.5013 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.1135(2) 0.3490(3) 0.30036(19) 0.0259(8) Uani 1 1 d . . . . .
H37 H 0.1454 0.2816 0.3349 0.031 Uiso 1 1 calc R . . . .
C38 C 0.0971(3) 0.3041(4) 0.2225(2) 0.0420(11) Uani 1 1 d . . . . .
H38A H 0.0670 0.3696 0.1875 0.063 Uiso 1 1 calc GR . . . .
H38B H 0.0635 0.2272 0.2125 0.063 Uiso 1 1 calc GR . . . .
H38C H 0.1502 0.2869 0.2175 0.063 Uiso 1 1 calc GR . . . .
C39 C 0.0314(2) 0.3682(4) 0.3114(2) 0.0355(10) Uani 1 1 d . . . . .
H39A H 0.0431 0.4008 0.3607 0.053 Uiso 1 1 calc GR . . . .
H39B H 0.0021 0.2876 0.3053 0.053 Uiso 1 1 calc GR . . . .
H39C H -0.0034 0.4283 0.2750 0.053 Uiso 1 1 calc GR . . . .
B1 B 0.1641(3) 0.4059(5) 0.5838(3) 0.0383(12) 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
O1 H1 0.910(19) . ?
O1 B1 1.358(6) . ?
N1 H1A 0.903(19) . ?
N1 C1 1.477(5) . ?
N1 C10 1.416(4) . ?
C1 H1B 1.0000 . ?
C1 C2 1.546(6) . ?
C1 B1 1.598(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.530(5) . ?
C2 C9 1.554(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.542(7) . ?
C6 H6 1.0000 . ?
C6 C7 1.562(6) . ?
C6 B1 1.564(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.539(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.539(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.413(5) . ?
C10 C15 1.414(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.510(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(5) . ?
C15 C28 1.498(5) . ?
C16 C17 1.408(5) . ?
C16 C21 1.414(5) . ?
C17 C18 1.386(5) . ?
C17 C22 1.530(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 C25 1.524(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.527(6) . ?
C22 C24 1.526(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.531(5) . ?
C25 C27 1.541(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.413(5) . ?
C28 C33 1.423(5) . ?
C29 C30 1.389(5) . ?
C29 C34 1.534(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(5) . ?
C33 C37 1.520(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.545(5) . ?
C34 C36 1.530(5) . ?
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 H37 1.0000 . ?
C37 C38 1.528(5) . ?
C37 C39 1.532(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
B1 O1 H1 113(3) . . ?
C1 N1 H1A 101(3) . . ?
C10 N1 H1A 113(3) . . ?
C10 N1 C1 121.1(3) . . ?
N1 C1 H1B 106.6 . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 B1 109.1(3) . . ?
C2 C1 H1B 106.6 . . ?
C2 C1 B1 115.0(3) . . ?
B1 C1 H1B 106.6 . . ?
C1 C2 H2 105.6 . . ?
C1 C2 C9 114.1(3) . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 H2 105.6 . . ?
C3 C2 C9 112.6(3) . . ?
C9 C2 H2 105.6 . . ?
C2 C3 H3A 108.0 . . ?
C2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C3 C4 C5 116.4(4) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C4 C5 C6 115.4(4) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6 107.4 . . ?
C5 C6 C7 114.5(4) . . ?
C5 C6 B1 114.5(4) . . ?
C7 C6 H6 107.4 . . ?
C7 C6 B1 105.3(3) . . ?
B1 C6 H6 107.4 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 115.0(3) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 107.5 . . ?
C7 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8A 107.5 . . ?
C9 C8 H8B 107.5 . . ?
C2 C9 H9A 108.0 . . ?
C2 C9 H9B 108.0 . . ?
C8 C9 C2 117.1(3) . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 N1 120.2(3) . . ?
C11 C10 C15 119.5(3) . . ?
C15 C10 N1 119.7(3) . . ?
C10 C11 C16 121.8(3) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C16 119.3(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C28 121.2(3) . . ?
C14 C15 C10 119.1(3) . . ?
C14 C15 C28 119.6(3) . . ?
C17 C16 C11 119.2(3) . . ?
C17 C16 C21 120.1(3) . . ?
C21 C16 C11 120.7(3) . . ?
C16 C17 C22 120.6(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C22 120.3(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C25 121.5(3) . . ?
C20 C21 C16 118.5(3) . . ?
C20 C21 C25 119.9(3) . . ?
C17 C22 H22 107.4 . . ?
C23 C22 C17 110.9(3) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 C17 113.6(3) . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 109.9(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 110.9(3) . . ?
C21 C25 C27 113.1(3) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 109.8(3) . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C15 121.5(3) . . ?
C29 C28 C33 120.0(3) . . ?
C33 C28 C15 118.5(3) . . ?
C28 C29 C34 121.4(3) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C34 119.5(3) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C37 121.7(3) . . ?
C32 C33 C28 118.4(3) . . ?
C32 C33 C37 119.8(3) . . ?
C29 C34 H34 107.9 . . ?
C29 C34 C35 110.4(3) . . ?
C35 C34 H34 107.9 . . ?
C36 C34 C29 113.0(3) . . ?
C36 C34 H34 107.9 . . ?
C36 C34 C35 109.5(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C38 110.8(3) . . ?
C33 C37 C39 111.9(3) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 110.7(3) . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 B1 C1 117.4(4) . . ?
O1 B1 C6 120.8(4) . . ?
C6 B1 C1 121.8(4) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028219'
#######################################################################
#
#                 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_JFig1030
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            PinBIM
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H50 B N O2'
_chemical_formula_sum            'C37 H50 B N O2'
_chemical_formula_weight         551.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.4374(11)
_cell_length_b                   14.3288(13)
_cell_length_c                   18.5873(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.742(3)
_cell_angle_gamma                90
_cell_volume                     3444.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.215
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0375 after correction.
The Ratio of minimum to maximum transmission is 0.8457.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_colour_modifier   Light
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16079
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.465
_diffrn_reflns_theta_min         1.674
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II TXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4557
_reflns_number_total             6102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.8531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C22(H22),
 C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.46051(8) 0.35979(8) 0.20608(6) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.38883(7) 0.48607(7) 0.24759(5) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.59363(8) 0.56908(9) 0.30213(6) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.58481(11) 0.49188(11) 0.26687(8) 0.0224(3) Uani 1 1 d . . . . .
H1 H 0.6435 0.4635 0.2568 0.027 Uiso 1 1 calc R . . . .
C2 C 0.69019(10) 0.61630(10) 0.32121(7) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.74050(10) 0.62903(10) 0.39712(7) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.83316(10) 0.67830(10) 0.41631(8) 0.0210(3) Uani 1 1 d . . . . .
H4 H 0.8697 0.6851 0.4675 0.025 Uiso 1 1 calc R . . . .
C5 C 0.87314(11) 0.71774(11) 0.36178(8) 0.0230(3) Uani 1 1 d . . . . .
H5 H 0.9363 0.7516 0.3757 0.028 Uiso 1 1 calc R . . . .
C6 C 0.82068(10) 0.70755(10) 0.28713(8) 0.0205(3) Uani 1 1 d . . . . .
H6 H 0.8474 0.7362 0.2502 0.025 Uiso 1 1 calc R . . . .
C7 C 0.72923(10) 0.65600(10) 0.26492(8) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.69430(10) 0.59065(10) 0.45627(7) 0.0179(3) Uani 1 1 d . . . . .
C9 C 0.71557(10) 0.49882(11) 0.48217(8) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.67396(11) 0.46678(11) 0.53890(8) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.6898 0.4055 0.5581 0.029 Uiso 1 1 calc R . . . .
C11 C 0.61024(12) 0.52268(12) 0.56755(8) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.5820 0.4996 0.6057 0.032 Uiso 1 1 calc R . . . .
C12 C 0.58781(11) 0.61208(11) 0.54061(8) 0.0248(3) Uani 1 1 d . . . . .
H12 H 0.5431 0.6499 0.5601 0.030 Uiso 1 1 calc R . . . .
C13 C 0.62936(10) 0.64824(10) 0.48533(8) 0.0202(3) Uani 1 1 d . . . . .
C14 C 0.78363(11) 0.43389(11) 0.45165(8) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.7969 0.4645 0.4068 0.031 Uiso 1 1 calc R . . . .
C15 C 0.88790(12) 0.41973(12) 0.50915(9) 0.0341(4) Uani 1 1 d . . . . .
H15A H 0.9237 0.4798 0.5200 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.9300 0.3763 0.4891 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.8768 0.3940 0.5552 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.73093(12) 0.34019(11) 0.42672(9) 0.0315(4) Uani 1 1 d . . . . .
H16A H 0.7198 0.3074 0.4701 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.7750 0.3022 0.4040 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.6642 0.3510 0.3900 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.60097(11) 0.74645(11) 0.45668(8) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.6393 0.7601 0.4187 0.029 Uiso 1 1 calc R . . . .
C18 C 0.63359(15) 0.81876(13) 0.51839(10) 0.0427(5) Uani 1 1 d . . . . .
H18A H 0.5971 0.8072 0.5566 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.6163 0.8813 0.4973 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.7083 0.8144 0.5410 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.48612(13) 0.75389(14) 0.41785(11) 0.0425(5) Uani 1 1 d . . . . .
H19A H 0.4672 0.7072 0.3779 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.4706 0.8164 0.3964 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.4465 0.7428 0.4542 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.67309(10) 0.64401(10) 0.18359(8) 0.0179(3) Uani 1 1 d . . . . .
C21 C 0.57728(11) 0.68915(10) 0.15333(8) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.52553(12) 0.67387(12) 0.07854(8) 0.0275(4) Uani 1 1 d . . . . .
H22 H 0.4606 0.7031 0.0579 0.033 Uiso 1 1 calc R . . . .
C23 C 0.56658(13) 0.61712(12) 0.03358(8) 0.0316(4) Uani 1 1 d . . . . .
H23 H 0.5302 0.6076 -0.0173 0.038 Uiso 1 1 calc R . . . .
C24 C 0.66068(12) 0.57454(11) 0.06325(8) 0.0286(4) Uani 1 1 d . . . . .
H24 H 0.6890 0.5361 0.0321 0.034 Uiso 1 1 calc R . . . .
C25 C 0.71533(11) 0.58656(10) 0.13796(8) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.52904(11) 0.75482(11) 0.19860(8) 0.0228(3) Uani 1 1 d . . . . .
H26 H 0.5727 0.7531 0.2515 0.027 Uiso 1 1 calc R . . . .
C27 C 0.52830(13) 0.85527(12) 0.17061(9) 0.0336(4) Uani 1 1 d . . . . .
H27A H 0.5992 0.8748 0.1735 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.4992 0.8965 0.2017 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.4861 0.8589 0.1186 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.41971(11) 0.72423(12) 0.19810(10) 0.0331(4) Uani 1 1 d . . . . .
H28A H 0.3739 0.7300 0.1474 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.3942 0.7640 0.2321 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.4211 0.6591 0.2145 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.81836(12) 0.53623(11) 0.16691(9) 0.0274(4) Uani 1 1 d . . . . .
H29 H 0.8416 0.5446 0.2224 0.033 Uiso 1 1 calc R . . . .
C30 C 0.90108(13) 0.57923(14) 0.13377(11) 0.0424(5) Uani 1 1 d . . . . .
H30A H 0.8803 0.5714 0.0794 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.9674 0.5478 0.1549 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.9082 0.6459 0.1460 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.80815(14) 0.43160(12) 0.15078(10) 0.0380(4) Uani 1 1 d . . . . .
H31A H 0.7592 0.4044 0.1756 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.8758 0.4017 0.1697 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.7829 0.4215 0.0967 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.26735(13) 0.48119(15) 0.12770(9) 0.0427(5) Uani 1 1 d . . . . .
H32A H 0.2479 0.5456 0.1354 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.2078 0.4485 0.0954 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.3242 0.4814 0.1040 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.30170(11) 0.43162(11) 0.20256(8) 0.0234(3) Uani 1 1 d . . . . .
C34 C 0.35193(11) 0.33470(12) 0.19881(9) 0.0276(4) Uani 1 1 d . . . . .
C35 C 0.31139(14) 0.28233(15) 0.12609(11) 0.0475(5) Uani 1 1 d . . . . .
H35A H 0.3234 0.3194 0.0849 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.2371 0.2712 0.1173 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.3475 0.2224 0.1289 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.21576(11) 0.43367(12) 0.24106(9) 0.0295(4) Uani 1 1 d . . . . .
H36A H 0.2410 0.4075 0.2915 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.1572 0.3965 0.2123 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.1934 0.4983 0.2444 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.35285(13) 0.27182(12) 0.26448(10) 0.0379(4) Uani 1 1 d . . . . .
H37A H 0.3991 0.2188 0.2649 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.2827 0.2488 0.2600 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.3773 0.3071 0.3111 0.057 Uiso 1 1 calc GR . . . .
B1 B 0.47579(12) 0.44426(12) 0.24022(9) 0.0213(4) 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
O1 C34 1.4728(17) . ?
O1 B1 1.356(2) . ?
O2 C33 1.4657(17) . ?
O2 B1 1.3528(19) . ?
N1 C1 1.2748(19) . ?
N1 C2 1.4204(17) . ?
C1 H1 0.9500 . ?
C1 B1 1.570(2) . ?
C2 C3 1.4013(19) . ?
C2 C7 1.4111(18) . ?
C3 C4 1.3910(19) . ?
C3 C8 1.5057(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3968(19) . ?
C7 C20 1.5050(19) . ?
C8 C9 1.404(2) . ?
C8 C13 1.411(2) . ?
C9 C10 1.3982(19) . ?
C9 C14 1.518(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C13 C17 1.516(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(2) . ?
C14 C16 1.530(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.519(2) . ?
C17 C19 1.520(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.414(2) . ?
C20 C25 1.4072(19) . ?
C21 C22 1.393(2) . ?
C21 C26 1.520(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(2) . ?
C25 C29 1.524(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.530(2) . ?
C26 C28 1.531(2) . ?
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 H29 1.0000 . ?
C29 C30 1.538(2) . ?
C29 C31 1.528(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.518(2) . ?
C33 C34 1.554(2) . ?
C33 C36 1.5148(19) . ?
C34 C35 1.512(2) . ?
C34 C37 1.514(2) . ?
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 . ?

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
B1 O1 C34 106.33(11) . . ?
B1 O2 C33 106.53(11) . . ?
C1 N1 C2 119.53(12) . . ?
N1 C1 H1 120.4 . . ?
N1 C1 B1 119.22(13) . . ?
B1 C1 H1 120.4 . . ?
C3 C2 N1 118.16(11) . . ?
C3 C2 C7 121.28(12) . . ?
C7 C2 N1 120.34(12) . . ?
C2 C3 C8 120.38(12) . . ?
C4 C3 C2 118.56(12) . . ?
C4 C3 C8 121.06(12) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.05(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.75(13) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.35(13) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C20 120.85(12) . . ?
C6 C7 C2 117.93(12) . . ?
C6 C7 C20 121.21(12) . . ?
C9 C8 C3 120.46(12) . . ?
C9 C8 C13 120.44(12) . . ?
C13 C8 C3 119.10(13) . . ?
C8 C9 C14 122.24(12) . . ?
C10 C9 C8 118.72(13) . . ?
C10 C9 C14 119.03(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.14(15) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.76(13) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.38(14) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C17 122.09(12) . . ?
C12 C13 C8 118.52(14) . . ?
C12 C13 C17 119.37(13) . . ?
C9 C14 H14 107.7 . . ?
C9 C14 C15 110.55(13) . . ?
C9 C14 C16 112.00(12) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C16 110.90(13) . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 107.6 . . ?
C13 C17 C18 111.98(13) . . ?
C13 C17 C19 110.98(13) . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C19 111.01(14) . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C7 120.11(12) . . ?
C25 C20 C7 119.87(12) . . ?
C25 C20 C21 120.02(13) . . ?
C20 C21 C26 122.82(12) . . ?
C22 C21 C20 118.65(13) . . ?
C22 C21 C26 118.52(13) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.49(14) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.45(14) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.50(14) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 122.70(13) . . ?
C24 C25 C20 118.88(13) . . ?
C24 C25 C29 118.41(13) . . ?
C21 C26 H26 107.8 . . ?
C21 C26 C27 111.02(12) . . ?
C21 C26 C28 111.84(13) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 110.47(13) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.9 . . ?
C25 C29 C30 110.80(13) . . ?
C25 C29 C31 111.75(13) . . ?
C30 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C31 C29 C30 110.52(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
O2 C33 C32 105.75(12) . . ?
O2 C33 C34 102.23(11) . . ?
O2 C33 C36 108.24(11) . . ?
C32 C33 C34 113.87(14) . . ?
C36 C33 C32 110.04(13) . . ?
C36 C33 C34 115.76(13) . . ?
O1 C34 C33 102.08(11) . . ?
O1 C34 C35 108.11(12) . . ?
O1 C34 C37 106.26(12) . . ?
C35 C34 C33 115.34(15) . . ?
C35 C34 C37 110.32(15) . . ?
C37 C34 C33 113.85(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 B1 C1 123.06(13) . . ?
O2 B1 O1 114.67(13) . . ?
O2 B1 C1 122.23(14) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028220'
#######################################################################
#
#                 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_JFig1039
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;

_chemical_name_common            Cy2BIM_tBuCCH
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H70 B N'
_chemical_formula_sum            'C49 H70 B N'
_chemical_formula_weight         683.87
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9523(6)
_cell_length_b                   12.2836(6)
_cell_length_c                   18.2004(11)
_cell_angle_alpha                77.103(2)
_cell_angle_beta                 81.075(3)
_cell_angle_gamma                65.736(2)
_cell_volume                     2170.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3082
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.204
_cell_measurement_theta_min      2.274
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16102
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II TXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4133
_reflns_number_total             7662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+0.4313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.95 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1A), C2(H2), C8(H8), C32(H32), C35(H35), C44(H44), C47(H47)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C40(H40),
 C41(H41), C42(H42)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6234(2) 0.6435(2) 0.74957(13) 0.0212(6) Uani 1 1 d D . . . .
H1 H 0.589(3) 0.688(2) 0.7885(14) 0.040(10) Uiso 1 1 d D . . . .
C1 C 0.5172(3) 0.6406(3) 0.70920(16) 0.0215(7) Uani 1 1 d . . . . .
H1A H 0.5507 0.6404 0.6549 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4927(3) 0.5209(3) 0.73959(16) 0.0232(7) Uani 1 1 d . . . . .
H2 H 0.5742 0.4525 0.7234 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4731(3) 0.4924(3) 0.82556(17) 0.0302(8) Uani 1 1 d . . . . .
H3A H 0.5530 0.4859 0.8481 0.036 Uiso 1 1 calc R . . . .
H3B H 0.3944 0.5597 0.8435 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4517(3) 0.3749(3) 0.85181(17) 0.0305(8) Uani 1 1 d . . . . .
H4A H 0.4352 0.3611 0.9075 0.037 Uiso 1 1 calc R . . . .
H4B H 0.5339 0.3064 0.8383 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3331(3) 0.3782(3) 0.81589(19) 0.0353(9) Uani 1 1 d . . . . .
H5A H 0.3250 0.2988 0.8315 0.042 Uiso 1 1 calc R . . . .
H5B H 0.2492 0.4409 0.8338 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3515(4) 0.4066(3) 0.73028(18) 0.0385(9) Uani 1 1 d . . . . .
H6A H 0.2710 0.4135 0.7082 0.046 Uiso 1 1 calc R . . . .
H6B H 0.4297 0.3392 0.7121 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3733(3) 0.5242(3) 0.70413(18) 0.0299(8) Uani 1 1 d . . . . .
H7A H 0.2913 0.5926 0.7179 0.036 Uiso 1 1 calc R . . . .
H7B H 0.3891 0.5382 0.6484 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3048(3) 0.8310(3) 0.64056(16) 0.0239(7) Uani 1 1 d . . . . .
H8 H 0.3134 0.7714 0.6086 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3750(3) 0.9154(3) 0.59489(17) 0.0298(8) Uani 1 1 d . . . . .
H9A H 0.3739 0.9717 0.6266 0.036 Uiso 1 1 calc R . . . .
H9B H 0.4699 0.8658 0.5811 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3033(3) 0.9887(3) 0.52281(19) 0.0397(9) Uani 1 1 d . . . . .
H10A H 0.3445 1.0468 0.4973 0.048 Uiso 1 1 calc R . . . .
H10B H 0.3168 0.9327 0.4880 0.048 Uiso 1 1 calc R . . . .
C11 C 0.1551(3) 1.0575(3) 0.5382(2) 0.0397(9) Uani 1 1 d . . . . .
H11A H 0.1129 1.0971 0.4897 0.048 Uiso 1 1 calc R . . . .
H11B H 0.1410 1.1218 0.5669 0.048 Uiso 1 1 calc R . . . .
C12 C 0.0882(3) 0.9739(3) 0.58301(17) 0.0318(8) Uani 1 1 d . . . . .
H12A H -0.0077 1.0224 0.5953 0.038 Uiso 1 1 calc R . . . .
H12B H 0.0930 0.9154 0.5519 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1559(3) 0.9058(3) 0.65509(18) 0.0296(8) Uani 1 1 d . . . . .
H13A H 0.1114 0.8513 0.6827 0.036 Uiso 1 1 calc R . . . .
H13B H 0.1450 0.9644 0.6876 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3362(3) 0.8032(3) 0.78734(18) 0.0272(8) Uani 1 1 d . . . . .
C15 C 0.2926(3) 0.8354(3) 0.84772(19) 0.0324(8) Uani 1 1 d . . . . .
C16 C 0.2380(3) 0.8736(3) 0.92112(18) 0.0362(9) Uani 1 1 d . . . . .
C17 C 0.3345(4) 0.7933(4) 0.98193(19) 0.0540(11) Uani 1 1 d . . . . .
H17A H 0.3464 0.7087 0.9858 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.2976 0.8194 1.0306 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.4216 0.8002 0.9683 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.2192(4) 1.0067(3) 0.9143(2) 0.0517(11) Uani 1 1 d . . . . .
H18A H 0.3060 1.0138 0.9000 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.1832 1.0331 0.9630 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.1564 1.0579 0.8757 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.1017(4) 0.8623(3) 0.9404(2) 0.0501(10) Uani 1 1 d . . . . .
H19A H 0.0397 0.9169 0.9021 0.075 Uiso 1 1 calc GR . . . .
H19B H 0.0648 0.8844 0.9901 0.075 Uiso 1 1 calc GR . . . .
H19C H 0.1135 0.7785 0.9413 0.075 Uiso 1 1 calc GR . . . .
C20 C 0.7382(3) 0.6606(2) 0.71268(15) 0.0183(7) Uani 1 1 d . . . . .
C21 C 0.8146(3) 0.6003(2) 0.65346(15) 0.0188(7) Uani 1 1 d . . . . .
C22 C 0.9262(3) 0.6247(3) 0.61934(16) 0.0223(7) Uani 1 1 d . . . . .
H22 H 0.9748 0.5879 0.5773 0.027 Uiso 1 1 calc R . . . .
C23 C 0.9682(3) 0.7007(3) 0.64463(17) 0.0271(8) Uani 1 1 d . . . . .
H23 H 1.0436 0.7170 0.6201 0.032 Uiso 1 1 calc R . . . .
C24 C 0.8980(3) 0.7524(3) 0.70646(16) 0.0265(8) Uani 1 1 d . . . . .
H24 H 0.9291 0.8012 0.7261 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7835(3) 0.7352(2) 0.74063(15) 0.0202(7) Uani 1 1 d . . . . .
C26 C 0.7960(3) 0.4997(3) 0.62715(16) 0.0202(7) Uani 1 1 d . . . . .
C27 C 0.7504(3) 0.5192(2) 0.55566(16) 0.0216(7) Uani 1 1 d . . . . .
C28 C 0.7539(3) 0.4206(3) 0.52854(18) 0.0302(8) Uani 1 1 d . . . . .
H28 H 0.7235 0.4330 0.4801 0.036 Uiso 1 1 calc R . . . .
C29 C 0.8005(3) 0.3057(3) 0.57054(18) 0.0318(8) Uani 1 1 d . . . . .
H29 H 0.8037 0.2393 0.5507 0.038 Uiso 1 1 calc R . . . .
C30 C 0.8429(3) 0.2867(3) 0.64178(17) 0.0275(8) Uani 1 1 d . . . . .
H30 H 0.8738 0.2071 0.6708 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8410(3) 0.3819(3) 0.67138(16) 0.0209(7) Uani 1 1 d . . . . .
C32 C 0.6964(3) 0.6448(3) 0.50735(16) 0.0253(7) Uani 1 1 d . . . . .
H32 H 0.6849 0.7053 0.5394 0.030 Uiso 1 1 calc R . . . .
C33 C 0.7951(3) 0.6581(3) 0.43982(17) 0.0326(8) Uani 1 1 d . . . . .
H33A H 0.8807 0.6444 0.4581 0.049 Uiso 1 1 calc GR . . . .
H33B H 0.7579 0.7400 0.4100 0.049 Uiso 1 1 calc GR . . . .
H33C H 0.8098 0.5983 0.4081 0.049 Uiso 1 1 calc GR . . . .
C34 C 0.5596(3) 0.6748(3) 0.47948(17) 0.0340(8) Uani 1 1 d . . . . .
H34A H 0.5699 0.6216 0.4441 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.5233 0.7596 0.4538 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.4981 0.6626 0.5226 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.8895(3) 0.3571(3) 0.75026(16) 0.0280(8) Uani 1 1 d . . . . .
H35 H 0.8400 0.4334 0.7715 0.034 Uiso 1 1 calc R . . . .
C36 C 1.0354(4) 0.3318(5) 0.7476(2) 0.0785(16) Uani 1 1 d . . . . .
H36A H 1.0880 0.2566 0.7279 0.118 Uiso 1 1 calc GR . . . .
H36B H 1.0605 0.3230 0.7987 0.118 Uiso 1 1 calc GR . . . .
H36C H 1.0534 0.3992 0.7146 0.118 Uiso 1 1 calc GR . . . .
C37 C 0.8586(4) 0.2577(3) 0.80509(18) 0.0425(10) Uani 1 1 d . . . . .
H37A H 0.7642 0.2716 0.8036 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.8755 0.2581 0.8563 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.9161 0.1789 0.7909 0.064 Uiso 1 1 calc GR . . . .
C38 C 0.7188(3) 0.7910(3) 0.80973(16) 0.0229(7) Uani 1 1 d . . . . .
C39 C 0.7492(3) 0.7179(3) 0.88158(17) 0.0261(7) Uani 1 1 d . . . . .
C40 C 0.7085(3) 0.7727(3) 0.94494(18) 0.0341(8) Uani 1 1 d . . . . .
H40 H 0.7300 0.7244 0.9934 0.041 Uiso 1 1 calc R . . . .
C41 C 0.6378(4) 0.8958(3) 0.93867(19) 0.0390(9) Uani 1 1 d . . . . .
H41 H 0.6126 0.9323 0.9825 0.047 Uiso 1 1 calc R . . . .
C42 C 0.6032(4) 0.9664(3) 0.86882(19) 0.0378(9) Uani 1 1 d . . . . .
H42 H 0.5526 1.0512 0.8652 0.045 Uiso 1 1 calc R . . . .
C43 C 0.6411(3) 0.9159(3) 0.80342(17) 0.0278(8) Uani 1 1 d . . . . .
C44 C 0.8318(4) 0.5824(3) 0.88965(18) 0.0392(9) Uani 1 1 d . . . . .
H44 H 0.8299 0.5575 0.8413 0.047 Uiso 1 1 calc R . . . .
C45 C 0.9772(4) 0.5572(4) 0.8990(2) 0.0624(13) Uani 1 1 d . . . . .
H45A H 1.0124 0.6003 0.8547 0.094 Uiso 1 1 calc GR . . . .
H45B H 1.0309 0.4699 0.9039 0.094 Uiso 1 1 calc GR . . . .
H45C H 0.9819 0.5853 0.9445 0.094 Uiso 1 1 calc GR . . . .
C46 C 0.7755(4) 0.5079(3) 0.9530(2) 0.0475(10) Uani 1 1 d . . . . .
H46A H 0.7831 0.5251 1.0018 0.071 Uiso 1 1 calc GR . . . .
H46B H 0.8263 0.4214 0.9518 0.071 Uiso 1 1 calc GR . . . .
H46C H 0.6808 0.5294 0.9462 0.071 Uiso 1 1 calc GR . . . .
C47 C 0.6010(3) 0.9960(3) 0.72748(18) 0.0336(9) Uani 1 1 d . . . . .
H47 H 0.6215 0.9420 0.6896 0.040 Uiso 1 1 calc R . . . .
C48 C 0.6830(4) 1.0749(3) 0.7020(2) 0.0471(10) Uani 1 1 d . . . . .
H48A H 0.6688 1.1254 0.7399 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.6542 1.1271 0.6534 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.7786 1.0227 0.6965 0.071 Uiso 1 1 calc GR . . . .
C49 C 0.4509(4) 1.0745(3) 0.72904(19) 0.0393(9) Uani 1 1 d . . . . .
H49A H 0.4003 1.0228 0.7471 0.059 Uiso 1 1 calc GR . . . .
H49B H 0.4269 1.1187 0.6780 0.059 Uiso 1 1 calc GR . . . .
H49C H 0.4293 1.1326 0.7631 0.059 Uiso 1 1 calc GR . . . .
B1 B 0.3845(4) 0.7584(3) 0.71235(19) 0.0239(9) 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
N1 H1 0.932(17) . ?
N1 C1 1.485(4) . ?
N1 C20 1.402(3) . ?
C1 H1A 1.0000 . ?
C1 C2 1.567(4) . ?
C1 B1 1.579(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.527(4) . ?
C2 C7 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.558(4) . ?
C8 C13 1.522(4) . ?
C8 B1 1.568(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.536(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.211(4) . ?
C14 B1 1.522(5) . ?
C15 C16 1.471(4) . ?
C16 C17 1.528(5) . ?
C16 C18 1.540(5) . ?
C16 C19 1.535(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(4) . ?
C20 C25 1.416(4) . ?
C21 C22 1.398(4) . ?
C21 C26 1.515(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C25 C38 1.504(4) . ?
C26 C27 1.402(4) . ?
C26 C31 1.415(4) . ?
C27 C28 1.390(4) . ?
C27 C32 1.520(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 C35 1.531(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.533(4) . ?
C32 C34 1.528(4) . ?
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 H35 1.0000 . ?
C35 C36 1.492(5) . ?
C35 C37 1.514(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(4) . ?
C38 C43 1.404(4) . ?
C39 C40 1.386(4) . ?
C39 C44 1.519(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(4) . ?
C43 C47 1.516(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.522(5) . ?
C44 C46 1.523(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.532(4) . ?
C47 C49 1.525(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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 H1 113(2) . . ?
C20 N1 H1 110.3(19) . . ?
C20 N1 C1 123.4(2) . . ?
N1 C1 H1A 107.3 . . ?
N1 C1 C2 111.0(2) . . ?
N1 C1 B1 111.1(2) . . ?
C2 C1 H1A 107.3 . . ?
C2 C1 B1 112.7(2) . . ?
B1 C1 H1A 107.3 . . ?
C1 C2 H2 107.4 . . ?
C3 C2 C1 113.8(2) . . ?
C3 C2 H2 107.4 . . ?
C3 C2 C7 109.8(2) . . ?
C7 C2 C1 110.8(2) . . ?
C7 C2 H2 107.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.5(2) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.3(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.7(3) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.2(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 C2 111.7(3) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 H8 107.8 . . ?
C9 C8 B1 107.6(2) . . ?
C13 C8 H8 107.8 . . ?
C13 C8 C9 109.5(2) . . ?
C13 C8 B1 116.1(2) . . ?
B1 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.6(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.9(3) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.3(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.8(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C8 C13 H13A 109.1 . . ?
C8 C13 H13B 109.1 . . ?
C12 C13 C8 112.4(3) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 B1 176.1(3) . . ?
C14 C15 C16 179.1(3) . . ?
C15 C16 C17 110.0(3) . . ?
C15 C16 C18 108.7(3) . . ?
C15 C16 C19 108.0(3) . . ?
C17 C16 C18 109.9(3) . . ?
C17 C16 C19 110.4(3) . . ?
C19 C16 C18 109.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 123.0(2) . . ?
N1 C20 C25 117.7(2) . . ?
C21 C20 C25 119.1(2) . . ?
C20 C21 C26 125.8(2) . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 C26 115.2(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C38 123.2(2) . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 C38 117.3(2) . . ?
C27 C26 C21 120.4(2) . . ?
C27 C26 C31 120.0(2) . . ?
C31 C26 C21 119.1(3) . . ?
C26 C27 C32 121.9(2) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 C32 119.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C35 121.7(2) . . ?
C30 C31 C26 118.9(3) . . ?
C30 C31 C35 119.4(3) . . ?
C27 C32 H32 107.9 . . ?
C27 C32 C33 111.4(2) . . ?
C27 C32 C34 111.9(2) . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C34 C32 C33 109.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 106.7 . . ?
C36 C35 C31 112.2(3) . . ?
C36 C35 H35 106.7 . . ?
C36 C35 C37 110.0(3) . . ?
C37 C35 C31 114.1(3) . . ?
C37 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C25 118.7(3) . . ?
C43 C38 C25 120.9(3) . . ?
C43 C38 C39 120.1(3) . . ?
C38 C39 C44 120.9(3) . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 C44 120.0(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(3) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 C47 121.6(3) . . ?
C42 C43 C38 118.5(3) . . ?
C42 C43 C47 120.0(3) . . ?
C39 C44 H44 107.4 . . ?
C39 C44 C45 109.3(3) . . ?
C39 C44 C46 113.0(3) . . ?
C45 C44 H44 107.4 . . ?
C45 C44 C46 112.0(3) . . ?
C46 C44 H44 107.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.8 . . ?
C43 C47 C48 110.8(3) . . ?
C43 C47 C49 111.6(3) . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C49 C47 C48 110.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C8 B1 C1 121.9(3) . . ?
C14 B1 C1 118.2(3) . . ?
C14 B1 C8 119.9(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028221'
#######################################################################
#
#                 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_JFigCu105
_audit_creation_date             2014-04-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3

_chemical_name_common            Cy2BIM_MeCN
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H63 B N2, 1.5(C5 H12)'
_chemical_formula_sum            'C52.50 H81 B N2'
_chemical_formula_weight         751.00
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3180(8)
_cell_length_b                   12.8163(10)
_cell_length_c                   17.8056(14)
_cell_angle_alpha                83.969(4)
_cell_angle_beta                 86.164(4)
_cell_angle_gamma                85.117(4)
_cell_volume                     2329.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    100
_cell_measurement_theta_max      44.880
_cell_measurement_theta_min      3.478
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9132.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.103
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.390
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10516
_diffrn_reflns_point_group_measured_fraction_full 0.390
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         44.878
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.390
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3091
_reflns_number_total             3308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.9234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.9 with sigma of 0.02
3. Others
 Fixed Sof: C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C7S(0.5) H7SA(0.5)
 H7SB(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) C9S(0.5) H9SA(0.5) H9SB(0.5) C10S(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C7S(H7SA,H7SB),
  C8S(H8SA,H8SB), C9S(H9SA,H9SB)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26)
4.d X=CH2 refined with riding coordinates:
 C3(H3A,H3B)
4.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC),
 C10S(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.15612(17) 0.39422(13) 0.17651(10) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.02846(19) 0.34756(15) 0.08921(12) 0.0195(5) Uani 1 1 d D . . . .
H2 H -0.0038(19) 0.3537(16) 0.0454(10) 0.019(7) Uiso 1 1 d D . . . .
C1 C 0.0823(2) 0.30822(16) 0.21667(11) 0.0169(6) Uani 1 1 d . . . . .
H1 H 0.1449 0.2477 0.2335 0.020 Uiso 1 1 calc R . . . .
C2 C 0.1217(2) 0.4161(2) 0.10128(13) 0.0167(6) Uani 1 1 d . . . . .
C3 C 0.1662(2) 0.48855(18) 0.04896(13) 0.0215(6) Uani 1 1 d . . . . .
H3A H 0.1344 0.4960 -0.0003 0.026 Uiso 1 1 calc R . . . .
H3B H 0.2297 0.5327 0.0609 0.026 Uiso 1 1 calc R . . . .
C4 C 0.2875(2) 0.41177(17) 0.19147(11) 0.0141(6) Uani 1 1 d . . . . .
C5 C 0.3117(2) 0.49643(16) 0.23189(11) 0.0142(6) Uani 1 1 d . . . . .
C6 C 0.4394(2) 0.52283(16) 0.23276(11) 0.0176(6) Uani 1 1 d . . . . .
H6 H 0.4563 0.5819 0.2576 0.021 Uiso 1 1 calc R . . . .
C7 C 0.5426(2) 0.46600(18) 0.19867(12) 0.0188(6) Uani 1 1 d . . . . .
H7 H 0.6283 0.4882 0.1972 0.023 Uiso 1 1 calc R . . . .
C8 C 0.5188(2) 0.37624(17) 0.16677(11) 0.0177(6) Uani 1 1 d . . . . .
H8 H 0.5902 0.3340 0.1466 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3935(2) 0.34624(16) 0.16345(11) 0.0144(6) Uani 1 1 d . . . . .
C10 C 0.21222(19) 0.55271(17) 0.28270(13) 0.0151(6) Uani 1 1 d . . . . .
C11 C 0.2070(2) 0.51606(16) 0.36058(13) 0.0172(6) Uani 1 1 d . . . . .
C12 C 0.1243(2) 0.57161(18) 0.41001(13) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.1193 0.5474 0.4623 0.025 Uiso 1 1 calc R . . . .
C13 C 0.0495(2) 0.66090(17) 0.38465(13) 0.0226(6) Uani 1 1 d . . . . .
H13 H -0.0064 0.6977 0.4192 0.027 Uiso 1 1 calc R . . . .
C14 C 0.0562(2) 0.69652(17) 0.30907(14) 0.0213(6) Uani 1 1 d . . . . .
H14 H 0.0043 0.7582 0.2920 0.026 Uiso 1 1 calc R . . . .
C15 C 0.1374(2) 0.64425(17) 0.25689(12) 0.0167(6) Uani 1 1 d . . . . .
C16 C 0.2937(2) 0.42170(16) 0.39254(12) 0.0205(6) Uani 1 1 d . . . . .
H16 H 0.3297 0.3823 0.3492 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4087(2) 0.45806(17) 0.42986(12) 0.0294(7) Uani 1 1 d . . . . .
H17A H 0.3763 0.4985 0.4719 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.4592 0.5025 0.3926 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.4645 0.3966 0.4490 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.2234(2) 0.34538(18) 0.44874(12) 0.0316(6) Uani 1 1 d . . . . .
H18A H 0.2835 0.2845 0.4637 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.1492 0.3218 0.4253 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.1920 0.3806 0.4935 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.1460(2) 0.69133(16) 0.17519(12) 0.0196(6) Uani 1 1 d . . . . .
H19 H 0.2077 0.6435 0.1464 0.024 Uiso 1 1 calc R . . . .
C20 C 0.2015(2) 0.79879(16) 0.16783(12) 0.0275(6) Uani 1 1 d . . . . .
H20A H 0.1448 0.8468 0.1972 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.2064 0.8272 0.1145 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.2889 0.7914 0.1871 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.0145(2) 0.69843(17) 0.13940(12) 0.0266(6) Uani 1 1 d . . . . .
H21A H -0.0490 0.7430 0.1676 0.040 Uiso 1 1 calc GR . . . .
H21B H -0.0159 0.6278 0.1410 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.0241 0.7290 0.0867 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.38013(18) 0.23906(17) 0.13769(13) 0.0156(6) Uani 1 1 d . . . . .
C23 C 0.38556(18) 0.22347(18) 0.06051(13) 0.0171(6) Uani 1 1 d . . . . .
C24 C 0.38359(19) 0.1206(2) 0.04121(13) 0.0225(6) Uani 1 1 d . . . . .
H24 H 0.3865 0.1088 -0.0107 0.027 Uiso 1 1 calc R . . . .
C25 C 0.3776(2) 0.03661(19) 0.09526(15) 0.0241(6) Uani 1 1 d . . . . .
H25 H 0.3752 -0.0324 0.0808 0.029 Uiso 1 1 calc R . . . .
C26 C 0.3751(2) 0.05244(18) 0.17065(14) 0.0222(6) Uani 1 1 d . . . . .
H26 H 0.3717 -0.0063 0.2078 0.027 Uiso 1 1 calc R . . . .
C27 C 0.37767(19) 0.15271(18) 0.19341(12) 0.0170(6) Uani 1 1 d . . . . .
C28 C 0.4008(2) 0.31213(17) -0.00188(12) 0.0195(6) Uani 1 1 d . . . . .
H28 H 0.3804 0.3801 0.0210 0.023 Uiso 1 1 calc R . . . .
C29 C 0.5412(2) 0.31051(18) -0.03556(12) 0.0305(6) Uani 1 1 d . . . . .
H29A H 0.5645 0.2438 -0.0573 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.6000 0.3176 0.0043 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.5490 0.3691 -0.0752 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.3065(2) 0.30910(17) -0.06392(12) 0.0293(6) Uani 1 1 d . . . . .
H30A H 0.3080 0.3742 -0.0981 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.2181 0.3024 -0.0410 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.3327 0.2487 -0.0925 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.3877(2) 0.16406(17) 0.27703(12) 0.0227(6) Uani 1 1 d . . . . .
H31 H 0.3579 0.2384 0.2855 0.027 Uiso 1 1 calc R . . . .
C32 C 0.5293(2) 0.14525(18) 0.29775(13) 0.0353(7) Uani 1 1 d . . . . .
H32A H 0.5615 0.0728 0.2899 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.5353 0.1565 0.3510 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.5821 0.1944 0.2657 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.3025(2) 0.09262(17) 0.32949(12) 0.0302(6) Uani 1 1 d . . . . .
H33A H 0.3378 0.0193 0.3285 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.2135 0.1002 0.3125 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.3015 0.1125 0.3812 0.045 Uiso 1 1 calc GR . . . .
C34 C -0.00028(19) 0.34425(16) 0.28616(11) 0.0189(6) Uani 1 1 d . . . . .
H34 H 0.0582 0.3793 0.3166 0.023 Uiso 1 1 calc R . . . .
C35 C -0.0511(2) 0.25159(17) 0.33678(11) 0.0228(6) Uani 1 1 d . . . . .
H35A H 0.0235 0.2029 0.3534 0.027 Uiso 1 1 calc R . . . .
H35B H -0.1057 0.2129 0.3073 0.027 Uiso 1 1 calc R . . . .
C36 C -0.1314(2) 0.28610(18) 0.40629(12) 0.0288(6) Uani 1 1 d . . . . .
H36A H -0.1675 0.2240 0.4354 0.035 Uiso 1 1 calc R . . . .
H36B H -0.0744 0.3169 0.4392 0.035 Uiso 1 1 calc R . . . .
C37 C -0.2421(2) 0.36661(18) 0.38388(12) 0.0290(6) Uani 1 1 d . . . . .
H37A H -0.3049 0.3332 0.3563 0.035 Uiso 1 1 calc R . . . .
H37B H -0.2884 0.3914 0.4300 0.035 Uiso 1 1 calc R . . . .
C38 C -0.1922(2) 0.45947(18) 0.33444(12) 0.0279(6) Uani 1 1 d . . . . .
H38A H -0.1373 0.4977 0.3640 0.033 Uiso 1 1 calc R . . . .
H38B H -0.2668 0.5084 0.3181 0.033 Uiso 1 1 calc R . . . .
C39 C -0.1124(2) 0.42446(16) 0.26484(12) 0.0231(6) Uani 1 1 d . . . . .
H39A H -0.1700 0.3933 0.2324 0.028 Uiso 1 1 calc R . . . .
H39B H -0.0773 0.4867 0.2352 0.028 Uiso 1 1 calc R . . . .
C40 C -0.0944(2) 0.18640(16) 0.15177(12) 0.0190(6) Uani 1 1 d . . . . .
H40 H -0.1702 0.2043 0.1874 0.023 Uiso 1 1 calc R . . . .
C41 C -0.1502(2) 0.17713(17) 0.07544(12) 0.0270(6) Uani 1 1 d . . . . .
H41A H -0.1938 0.2459 0.0568 0.032 Uiso 1 1 calc R . . . .
H41B H -0.0780 0.1594 0.0383 0.032 Uiso 1 1 calc R . . . .
C42 C -0.2478(2) 0.09325(17) 0.08089(13) 0.0332(7) Uani 1 1 d . . . . .
H42A H -0.2776 0.0871 0.0299 0.040 Uiso 1 1 calc R . . . .
H42B H -0.3247 0.1147 0.1136 0.040 Uiso 1 1 calc R . . . .
C43 C -0.1870(2) -0.01330(18) 0.11331(13) 0.0355(7) Uani 1 1 d . . . . .
H43A H -0.2542 -0.0648 0.1200 0.043 Uiso 1 1 calc R . . . .
H43B H -0.1173 -0.0390 0.0773 0.043 Uiso 1 1 calc R . . . .
C44 C -0.1305(2) -0.00540(17) 0.18864(12) 0.0271(6) Uani 1 1 d . . . . .
H44A H -0.0867 -0.0744 0.2066 0.032 Uiso 1 1 calc R . . . .
H44B H -0.2020 0.0120 0.2263 0.032 Uiso 1 1 calc R . . . .
C45 C -0.0333(2) 0.07800(16) 0.18282(12) 0.0233(6) Uani 1 1 d . . . . .
H45A H 0.0425 0.0570 0.1491 0.028 Uiso 1 1 calc R . . . .
H45B H -0.0016 0.0830 0.2335 0.028 Uiso 1 1 calc R . . . .
B1 B 0.0003(2) 0.2756(2) 0.15142(16) 0.0184(7) Uani 1 1 d . . . . .
C1S C 0.6749(3) 0.7429(2) 0.27600(14) 0.0493(8) Uani 1 1 d . . . . .
H1SA H 0.6300 0.7091 0.2394 0.074 Uiso 1 1 calc GR . . . .
H1SB H 0.7612 0.7063 0.2829 0.074 Uiso 1 1 calc GR . . . .
H1SC H 0.6843 0.8167 0.2572 0.074 Uiso 1 1 calc GR . . . .
C2S C 0.5957(2) 0.7376(2) 0.35131(13) 0.0430(7) Uani 1 1 d . . . . .
H2SA H 0.5882 0.6628 0.3705 0.052 Uiso 1 1 calc R . . . .
H2SB H 0.6426 0.7703 0.3883 0.052 Uiso 1 1 calc R . . . .
C3S C 0.4617(2) 0.79191(19) 0.34574(14) 0.0434(7) Uani 1 1 d . . . . .
H3SA H 0.4146 0.7569 0.3100 0.052 Uiso 1 1 calc R . . . .
H3SB H 0.4701 0.8654 0.3238 0.052 Uiso 1 1 calc R . . . .
C4S C 0.3788(2) 0.79394(19) 0.42000(14) 0.0428(7) Uani 1 1 d . . . . .
H4SA H 0.2898 0.8244 0.4089 0.051 Uiso 1 1 calc R . . . .
H4SB H 0.3718 0.7207 0.4430 0.051 Uiso 1 1 calc R . . . .
C5S C 0.4322(3) 0.8561(2) 0.47620(14) 0.0495(8) Uani 1 1 d . . . . .
H5SA H 0.5172 0.8230 0.4908 0.074 Uiso 1 1 calc GR . . . .
H5SB H 0.3721 0.8578 0.5211 0.074 Uiso 1 1 calc GR . . . .
H5SC H 0.4423 0.9282 0.4533 0.074 Uiso 1 1 calc GR . . . .
C6S C 0.1125(12) 0.0506(9) 0.5971(9) 0.049(5) Uani 0.5 1 d . . P A -1
H6SA H 0.1872 0.0926 0.5986 0.074 Uiso 0.5 1 calc GR . P A -1
H6SB H 0.1316 -0.0194 0.6235 0.074 Uiso 0.5 1 calc GR . P A -1
H6SC H 0.0355 0.0854 0.6219 0.074 Uiso 0.5 1 calc GR . P A -1
C7S C 0.0867(15) 0.0402(8) 0.5155(10) 0.050(3) Uani 0.5 1 d . . P A -1
H7SA H 0.0825 0.1112 0.4874 0.060 Uiso 0.5 1 calc R . P A -1
H7SB H 0.1612 -0.0019 0.4928 0.060 Uiso 0.5 1 calc R . P A -1
C8S C -0.0330(14) -0.0086(17) 0.5053(16) 0.050(8) Uani 0.5 1 d . . P A -1
H8SA H -0.1082 0.0392 0.5207 0.060 Uiso 0.5 1 calc R . P A -1
H8SB H -0.0351 -0.0744 0.5397 0.060 Uiso 0.5 1 calc R . P A -1
C9S C -0.0500(11) -0.0351(8) 0.4234(7) 0.035(3) Uani 0.5 1 d . . P A -1
H9SA H -0.0424 0.0299 0.3886 0.042 Uiso 0.5 1 calc R . P A -1
H9SB H 0.0225 -0.0863 0.4092 0.042 Uiso 0.5 1 calc R . P A -1
C10S C -0.1785(10) -0.0802(9) 0.4112(8) 0.051(3) Uani 0.5 1 d . . P A -1
H10A H -0.1810 -0.0929 0.3580 0.076 Uiso 0.5 1 calc GR . P A -1
H10B H -0.2514 -0.0300 0.4244 0.076 Uiso 0.5 1 calc GR . P A -1
H10C H -0.1855 -0.1466 0.4434 0.076 Uiso 0.5 1 calc GR . P A -1


_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 1.487(3) . ?
N1 C2 1.402(3) . ?
N1 C4 1.439(3) . ?
N2 H2 0.862(16) . ?
N2 C2 1.399(3) . ?
N2 B1 1.396(3) . ?
C1 H1 1.0000 . ?
C1 C34 1.543(3) . ?
C1 B1 1.592(3) . ?
C2 C3 1.332(3) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 C5 1.411(3) . ?
C4 C9 1.418(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.510(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 C22 1.513(3) . ?
C10 C11 1.416(3) . ?
C10 C15 1.401(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.525(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 C19 1.515(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.527(3) . ?
C16 C18 1.518(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.526(3) . ?
C19 C21 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.406(3) . ?
C22 C27 1.407(3) . ?
C23 C24 1.399(3) . ?
C23 C28 1.514(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 C31 1.522(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.530(3) . ?
C28 C30 1.526(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.523(3) . ?
C31 C33 1.527(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.522(3) . ?
C34 C39 1.521(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.510(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.527(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.531(3) . ?
C40 C45 1.539(3) . ?
C40 B1 1.566(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.525(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.514(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.521(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.499(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.528(3) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.503(3) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C7S 1.52(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.46(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.56(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.528(16) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 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
C2 N1 C1 111.21(18) . . ?
C2 N1 C4 116.50(18) . . ?
C4 N1 C1 123.93(16) . . ?
C2 N2 H2 117.8(14) . . ?
B1 N2 H2 128.0(15) . . ?
B1 N2 C2 114.2(2) . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C34 112.07(16) . . ?
N1 C1 B1 102.25(17) . . ?
C34 C1 H1 109.2 . . ?
C34 C1 B1 114.71(17) . . ?
B1 C1 H1 109.2 . . ?
N2 C2 N1 107.7(2) . . ?
C3 C2 N1 128.1(2) . . ?
C3 C2 N2 124.3(2) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
C5 C4 N1 120.18(18) . . ?
C5 C4 C9 119.7(2) . . ?
C9 C4 N1 120.13(19) . . ?
C4 C5 C10 125.0(2) . . ?
C6 C5 C4 118.22(19) . . ?
C6 C5 C10 116.34(19) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.74(19) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C22 123.9(2) . . ?
C8 C9 C4 118.60(19) . . ?
C8 C9 C22 117.15(18) . . ?
C11 C10 C5 117.00(19) . . ?
C15 C10 C5 122.43(19) . . ?
C15 C10 C11 120.21(18) . . ?
C10 C11 C16 122.37(18) . . ?
C12 C11 C10 118.50(19) . . ?
C12 C11 C16 119.05(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C19 122.51(18) . . ?
C14 C15 C10 118.68(19) . . ?
C14 C15 C19 118.75(19) . . ?
C11 C16 H16 107.6 . . ?
C11 C16 C17 110.56(17) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 C11 114.23(17) . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C17 108.94(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.5 . . ?
C15 C19 C20 111.23(18) . . ?
C15 C19 C21 111.95(17) . . ?
C20 C19 H19 107.5 . . ?
C20 C19 C21 110.80(17) . . ?
C21 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C9 121.51(19) . . ?
C23 C22 C27 120.47(19) . . ?
C27 C22 C9 117.60(19) . . ?
C22 C23 C28 122.76(19) . . ?
C24 C23 C22 118.11(19) . . ?
C24 C23 C28 119.0(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C31 122.46(19) . . ?
C26 C27 C22 118.65(19) . . ?
C26 C27 C31 118.7(2) . . ?
C23 C28 H28 107.8 . . ?
C23 C28 C29 110.91(17) . . ?
C23 C28 C30 112.10(17) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 110.37(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31 107.5 . . ?
C27 C31 C32 110.11(17) . . ?
C27 C31 C33 113.80(18) . . ?
C32 C31 H31 107.5 . . ?
C32 C31 C33 110.21(18) . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 C34 H34 107.2 . . ?
C35 C34 C1 111.84(16) . . ?
C35 C34 H34 107.2 . . ?
C39 C34 C1 112.86(17) . . ?
C39 C34 H34 107.2 . . ?
C39 C34 C35 110.12(17) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C34 C35 C36 112.35(17) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.16(18) . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.21(18) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.37(17) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C34 C39 C38 111.93(17) . . ?
C34 C39 H39A 109.2 . . ?
C34 C39 H39B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 H40 106.5 . . ?
C41 C40 C45 109.19(17) . . ?
C41 C40 B1 114.87(18) . . ?
C45 C40 H40 106.5 . . ?
C45 C40 B1 112.62(18) . . ?
B1 C40 H40 106.5 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 112.09(18) . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.13(19) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.10(18) . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.74(18) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C40 C45 H45A 109.3 . . ?
C40 C45 H45B 109.3 . . ?
C44 C45 C40 111.64(18) . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
N2 B1 C1 104.5(2) . . ?
N2 B1 C40 124.7(2) . . ?
C40 B1 C1 130.8(2) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 109.0 . . ?
C1S C2S H2SB 109.0 . . ?
H2SA C2S H2SB 107.8 . . ?
C3S C2S C1S 112.9(2) . . ?
C3S C2S H2SA 109.0 . . ?
C3S C2S H2SB 109.0 . . ?
C2S C3S H3SA 108.3 . . ?
C2S C3S H3SB 108.3 . . ?
C2S C3S C4S 115.8(2) . . ?
H3SA C3S H3SB 107.4 . . ?
C4S C3S H3SA 108.3 . . ?
C4S C3S H3SB 108.3 . . ?
C3S C4S H4SA 108.8 . . ?
C3S C4S H4SB 108.8 . . ?
H4SA C4S H4SB 107.7 . . ?
C5S C4S C3S 113.6(2) . . ?
C5S C4S H4SA 108.8 . . ?
C5S C4S H4SB 108.8 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S C6S H6SA 109.5 . . ?
C7S C6S H6SB 109.5 . . ?
C7S C6S H6SC 109.5 . . ?
C6S C7S H7SA 108.6 . . ?
C6S C7S H7SB 108.6 . . ?
H7SA C7S H7SB 107.6 . . ?
C8S C7S C6S 114.7(11) . . ?
C8S C7S H7SA 108.6 . . ?
C8S C7S H7SB 108.6 . . ?
C7S C8S H8SA 108.5 . . ?
C7S C8S H8SB 108.5 . . ?
C7S C8S C9S 115.1(9) . . ?
H8SA C8S H8SB 107.5 . . ?
C9S C8S H8SA 108.5 . . ?
C9S C8S H8SB 108.5 . . ?
C8S C9S H9SA 108.4 . . ?
C8S C9S H9SB 108.4 . . ?
H9SA C9S H9SB 107.5 . . ?
C10S C9S C8S 115.4(12) . . ?
C10S C9S H9SA 108.4 . . ?
C10S C9S H9SB 108.4 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 1028222'
