# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

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

data_GM458
_database_code_depnum_ccdc_archive 'CCDC 1457766'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H82 B10 N2'
_chemical_formula_sum            'C86 H82 B10 N2'
_chemical_formula_weight         1251.63
_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 0.0181 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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1102(8)
_cell_length_b                   26.5248(7)
_cell_length_c                   21.3634(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.228(3)
_cell_angle_gamma                90
_cell_volume                     11377.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      69.7450
_cell_measurement_theta_min      2.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.0533
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.286
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega    9.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  100.00  178.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   81.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  178.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00  126.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  116.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 18 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 19 omega   91.00  148.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 20 omega   91.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0140320000
_diffrn_orient_matrix_UB_12      -0.0569755000
_diffrn_orient_matrix_UB_13      -0.0039034000
_diffrn_orient_matrix_UB_21      -0.0746848000
_diffrn_orient_matrix_UB_22      -0.0099296000
_diffrn_orient_matrix_UB_23      -0.0152246000
_diffrn_orient_matrix_UB_31      0.0108446000
_diffrn_orient_matrix_UB_32      0.0053545000
_diffrn_orient_matrix_UB_33      -0.0704665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7088
_reflns_number_total             11080
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.044
_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)+(0.1052P)²+1.3998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C31(H31),
  C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
2.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
B1 B 1.06350(13) 0.08474(9) 0.72352(10) 0.0491(5) Uani 1 1 d . . . . .
H1 H 1.1045 0.1074 0.7063 0.059 Uiso 1 1 calc R . . . .
B2 B 0.92796(16) 0.05153(9) 0.70452(11) 0.0581(6) Uani 1 1 d . . . . .
H2 H 0.8813 0.0518 0.6751 0.070 Uiso 1 1 calc R . . . .
B3 B 1.00756(15) 0.05152(9) 0.67181(10) 0.0534(6) Uani 1 1 d . . . . .
H3 H 1.0125 0.0519 0.6208 0.064 Uiso 1 1 calc R . . . .
B4 B 0.98067(19) -0.00265(10) 0.71176(12) 0.0693(8) Uani 1 1 d . . . . .
H4 H 0.9683 -0.0380 0.6869 0.083 Uiso 1 1 calc R . . . .
B5 B 0.93592(17) 0.01840(9) 0.77686(11) 0.0628(7) Uani 1 1 d . . . . .
H5 H 0.8941 -0.0031 0.7944 0.075 Uiso 1 1 calc R . . . .
C1 C 0.98070(10) 0.10202(7) 0.71310(8) 0.0438(4) Uani 1 1 d . . . . .
C2 C 0.96717(10) 0.15224(7) 0.68237(9) 0.0460(4) Uani 1 1 d . . . . .
C3 C 1.00632(12) 0.16828(9) 0.63436(10) 0.0560(5) Uani 1 1 d . . . . .
H3A H 1.0400 0.1475 0.6211 0.067 Uiso 1 1 calc R . . . .
C4 C 0.99566(12) 0.21462(9) 0.60634(11) 0.0625(6) Uani 1 1 d . . . . .
H4A H 1.0224 0.2247 0.5745 0.075 Uiso 1 1 calc R . . . .
C5 C 0.94571(12) 0.24643(8) 0.62487(11) 0.0569(5) Uani 1 1 d . . . . .
C6 C 0.90589(13) 0.23005(8) 0.67190(12) 0.0617(6) Uani 1 1 d . . . . .
H6 H 0.8717 0.2506 0.6847 0.074 Uiso 1 1 calc R . . . .
C7 C 0.91644(12) 0.18338(8) 0.70008(10) 0.0560(5) Uani 1 1 d . . . . .
H7 H 0.8890 0.1729 0.7312 0.067 Uiso 1 1 calc R . . . .
C8 C 0.93484(13) 0.29484(9) 0.59580(12) 0.0632(6) Uani 1 1 d . . . . .
C9 C 0.92589(13) 0.33481(9) 0.57179(12) 0.0648(6) Uani 1 1 d . . . . .
C10 C 0.91381(13) 0.38357(8) 0.54363(11) 0.0609(6) Uani 1 1 d . . . . .
C11 C 0.95941(13) 0.40435(8) 0.50444(11) 0.0607(5) Uani 1 1 d . . . . .
H11 H 0.9979 0.3868 0.4960 0.073 Uiso 1 1 calc R . . . .
C12 C 0.94723(13) 0.45136(8) 0.47793(12) 0.0616(6) Uani 1 1 d . . . . .
H12 H 0.9778 0.4650 0.4516 0.074 Uiso 1 1 calc R . . . .
C13 C 0.89076(13) 0.47827(8) 0.48982(12) 0.0615(6) Uani 1 1 d . . . . .
C14 C 0.84455(15) 0.45687(10) 0.52812(15) 0.0787(8) Uani 1 1 d . . . . .
H14 H 0.8059 0.4743 0.5362 0.094 Uiso 1 1 calc R . . . .
C15 C 0.85604(15) 0.40983(11) 0.55401(16) 0.0797(8) Uani 1 1 d . . . . .
H15 H 0.8245 0.3956 0.5788 0.096 Uiso 1 1 calc R . . . .
C16 C 0.87857(13) 0.52789(9) 0.46484(13) 0.0655(6) Uani 1 1 d . . . . .
C17 C 0.86699(13) 0.56985(9) 0.44650(13) 0.0642(6) Uani 1 1 d . . . . .
C18 C 0.85269(12) 0.62082(8) 0.42797(12) 0.0584(5) Uani 1 1 d . . . . .
C19 C 0.88877(14) 0.64454(9) 0.38237(14) 0.0689(6) Uani 1 1 d . . . . .
H19 H 0.9223 0.6271 0.3634 0.083 Uiso 1 1 calc R . . . .
C20 C 0.87484(13) 0.69387(9) 0.36535(12) 0.0641(6) Uani 1 1 d . . . . .
H20 H 0.8991 0.7094 0.3350 0.077 Uiso 1 1 calc R . . . .
C21 C 0.82529(11) 0.72005(7) 0.39317(10) 0.0491(4) Uani 1 1 d . . . . .
C22 C 0.78946(13) 0.69695(9) 0.43846(13) 0.0662(6) Uani 1 1 d . . . . .
H22 H 0.7561 0.7146 0.4574 0.079 Uiso 1 1 calc R . . . .
C23 C 0.80326(14) 0.64761(9) 0.45563(13) 0.0708(7) Uani 1 1 d . . . . .
H23 H 0.7790 0.6323 0.4862 0.085 Uiso 1 1 calc R . . . .
C24 C 0.78507(11) 0.79032(7) 0.32144(9) 0.0479(4) Uani 1 1 d . . . . .
C25 C 0.76121(13) 0.76477(8) 0.26814(11) 0.0588(5) Uani 1 1 d . . . . .
H25 H 0.7623 0.7298 0.2661 0.071 Uiso 1 1 calc R . . . .
C26 C 0.73576(14) 0.79326(10) 0.21836(11) 0.0666(6) Uani 1 1 d . . . . .
H26 H 0.7198 0.7766 0.1823 0.080 Uiso 1 1 calc R . . . .
C27 C 0.73280(14) 0.84598(10) 0.21947(11) 0.0655(6) Uani 1 1 d . . . . .
C28 C 0.75655(12) 0.87088(8) 0.27318(10) 0.0550(5) Uani 1 1 d . . . . .
H28 H 0.7551 0.9059 0.2750 0.066 Uiso 1 1 calc R . . . .
C29 C 0.78265(10) 0.84348(7) 0.32459(9) 0.0463(4) Uani 1 1 d . . . . .
C30 C 0.81058(10) 0.85754(7) 0.38628(8) 0.0440(4) Uani 1 1 d . . . . .
C31 C 0.82428(11) 0.90355(7) 0.41584(9) 0.0471(4) Uani 1 1 d . . . . .
H31 H 0.8132 0.9335 0.3953 0.056 Uiso 1 1 calc R . . . .
C32 C 0.85441(11) 0.90472(8) 0.47582(9) 0.0519(5) Uani 1 1 d . . . . .
C33 C 0.87005(11) 0.85870(8) 0.50567(9) 0.0530(5) Uani 1 1 d . . . . .
H33 H 0.8896 0.8594 0.5462 0.064 Uiso 1 1 calc R . . . .
C34 C 0.85774(11) 0.81235(8) 0.47777(9) 0.0509(5) Uani 1 1 d . . . . .
H34 H 0.8692 0.7825 0.4985 0.061 Uiso 1 1 calc R . . . .
C35 C 0.82759(10) 0.81211(7) 0.41764(9) 0.0452(4) Uani 1 1 d . . . . .
C36 C 0.7042(2) 0.87473(13) 0.16140(14) 0.0929(10) Uani 1 1 d . . . . .
C37 C 0.6366(3) 0.8560(2) 0.1439(3) 0.174(3) Uani 1 1 d . . . . .
H37A H 0.6371 0.8198 0.1424 0.261 Uiso 1 1 calc GR . . . .
H37B H 0.6222 0.8691 0.1035 0.261 Uiso 1 1 calc GR . . . .
H37C H 0.6065 0.8669 0.1745 0.261 Uiso 1 1 calc GR . . . .
C38 C 0.7506(3) 0.8642(2) 0.10642(16) 0.157(2) Uani 1 1 d . . . . .
H38A H 0.7955 0.8735 0.1191 0.235 Uiso 1 1 calc GR . . . .
H38B H 0.7357 0.8836 0.0704 0.235 Uiso 1 1 calc GR . . . .
H38C H 0.7490 0.8289 0.0961 0.235 Uiso 1 1 calc GR . . . .
C39 C 0.7060(2) 0.93126(14) 0.16982(17) 0.1172(15) Uani 1 1 d . . . . .
H39A H 0.6793 0.9405 0.2038 0.176 Uiso 1 1 calc GR . . . .
H39B H 0.6887 0.9473 0.1320 0.176 Uiso 1 1 calc GR . . . .
H39C H 0.7511 0.9419 0.1790 0.176 Uiso 1 1 calc GR . . . .
C40 C 0.87142(13) 0.95424(9) 0.51041(11) 0.0627(6) Uani 1 1 d . . . . .
C41 C 0.86129(17) 1.00051(9) 0.46834(13) 0.0771(8) Uani 1 1 d . . . . .
H41A H 0.8881 0.9973 0.4327 0.116 Uiso 1 1 calc GR . . . .
H41B H 0.8742 1.0303 0.4915 0.116 Uiso 1 1 calc GR . . . .
H41C H 0.8152 1.0030 0.4543 0.116 Uiso 1 1 calc GR . . . .
C42 C 0.94430(15) 0.95308(11) 0.53532(12) 0.0741(7) Uani 1 1 d . . . . .
H42A H 0.9506 0.9262 0.5651 0.111 Uiso 1 1 calc GR . . . .
H42B H 0.9555 0.9846 0.5554 0.111 Uiso 1 1 calc GR . . . .
H42C H 0.9725 0.9478 0.5011 0.111 Uiso 1 1 calc GR . . . .
C43 C 0.82566(17) 0.95957(12) 0.56601(13) 0.0850(9) Uani 1 1 d . . . . .
H43A H 0.7801 0.9614 0.5503 0.128 Uiso 1 1 calc GR . . . .
H43B H 0.8371 0.9897 0.5891 0.128 Uiso 1 1 calc GR . . . .
H43C H 0.8315 0.9309 0.5931 0.128 Uiso 1 1 calc GR . . . .
N1 N 0.81240(9) 0.77159(6) 0.37795(8) 0.0484(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
B1 H1 1.1000 . ?
B1 B2 1.772(3) 2_756 ?
B1 B3 1.767(3) . ?
B1 B5 1.760(3) 2_756 ?
B1 C1 1.723(3) 2_756 ?
B1 C1 1.729(3) . ?
B2 B1 1.772(3) 2_756 ?
B2 H2 1.1000 . ?
B2 B3 1.782(4) . ?
B2 B4 1.787(4) . ?
B2 B5 1.777(3) . ?
B2 C1 1.712(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.771(3) . ?
B3 B5 1.768(4) 2_756 ?
B3 C1 1.708(3) . ?
B4 B4 1.769(6) 2_756 ?
B4 H4 1.1000 . ?
B4 B5 1.772(5) 2_756 ?
B4 B5 1.788(4) . ?
B5 B1 1.760(3) 2_756 ?
B5 B3 1.768(4) 2_756 ?
B5 B4 1.772(5) 2_756 ?
B5 H5 1.1000 . ?
C1 B1 1.723(3) 2_756 ?
C1 C1 1.718(3) 2_756 ?
C1 C2 1.503(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.382(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.387(3) . ?
C5 C6 1.389(3) . ?
C5 C8 1.438(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.187(3) . ?
C9 C10 1.441(3) . ?
C10 C11 1.390(4) . ?
C10 C15 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 C14 1.393(4) . ?
C13 C16 1.436(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.198(3) . ?
C17 C18 1.433(3) . ?
C18 C19 1.397(4) . ?
C18 C23 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C21 C22 1.382(3) . ?
C21 N1 1.426(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(3) . ?
C24 C29 1.413(3) . ?
C24 N1 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(4) . ?
C27 C28 1.385(3) . ?
C27 C36 1.540(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(3) . ?
C29 C30 1.452(3) . ?
C30 C31 1.394(3) . ?
C30 C35 1.411(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 C33 1.405(3) . ?
C32 C40 1.536(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(3) . ?
C35 N1 1.392(2) . ?
C36 C37 1.475(6) . ?
C36 C38 1.566(6) . ?
C36 C39 1.510(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.528(4) . ?
C40 C42 1.531(4) . ?
C40 C43 1.549(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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
B2 B1 H1 121.5 2_756 . ?
B3 B1 H1 121.8 . . ?
B3 B1 B2 108.76(18) . 2_756 ?
B5 B1 H1 122.6 2_756 . ?
B5 B1 B2 60.42(13) 2_756 2_756 ?
B5 B1 B3 60.17(15) 2_756 . ?
C1 B1 H1 123.2 . . ?
C1 B1 H1 123.1 2_756 . ?
C1 B1 B2 58.63(12) 2_756 2_756 ?
C1 B1 B2 106.80(18) . 2_756 ?
C1 B1 B3 106.59(18) 2_756 . ?
C1 B1 B3 58.48(13) . . ?
C1 B1 B5 105.72(19) . 2_756 ?
C1 B1 B5 105.86(17) 2_756 2_756 ?
C1 B1 C1 59.68(13) 2_756 . ?
B1 B2 H2 122.0 2_756 . ?
B1 B2 B3 107.16(18) 2_756 . ?
B1 B2 B4 107.26(19) 2_756 . ?
B1 B2 B5 59.46(13) 2_756 . ?
B3 B2 H2 122.2 . . ?
B3 B2 B4 59.50(16) . . ?
B4 B2 H2 122.6 . . ?
B5 B2 H2 122.2 . . ?
B5 B2 B3 107.6(2) . . ?
B5 B2 B4 60.21(16) . . ?
C1 B2 B1 59.27(12) . 2_756 ?
C1 B2 H2 124.0 . . ?
C1 B2 B3 58.50(13) . . ?
C1 B2 B4 105.0(2) . . ?
C1 B2 B5 105.60(17) . . ?
B1 B3 B2 108.00(15) . . ?
B1 B3 H3 121.7 . . ?
B1 B3 B4 107.72(17) . . ?
B1 B3 B5 59.71(14) . 2_756 ?
B2 B3 H3 121.4 . . ?
B4 B3 B2 60.39(16) . . ?
B4 B3 H3 122.1 . . ?
B5 B3 B2 108.49(17) 2_756 . ?
B5 B3 H3 121.9 2_756 . ?
B5 B3 B4 60.08(17) 2_756 . ?
C1 B3 B1 59.65(12) . . ?
C1 B3 B2 58.69(13) . . ?
C1 B3 H3 123.6 . . ?
C1 B3 B4 105.87(16) . . ?
C1 B3 B5 106.28(15) . 2_756 ?
B2 B4 H4 121.8 . . ?
B2 B4 B5 59.61(15) . . ?
B3 B4 B2 60.11(15) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B5 59.87(16) . 2_756 ?
B3 B4 B5 107.59(17) . . ?
B4 B4 B2 107.91(16) 2_756 . ?
B4 B4 B3 108.3(2) 2_756 . ?
B4 B4 H4 121.5 2_756 . ?
B4 B4 B5 60.6(2) 2_756 2_756 ?
B4 B4 B5 59.74(19) 2_756 . ?
B5 B4 B2 108.10(18) 2_756 . ?
B5 B4 H4 122.1 . . ?
B5 B4 H4 121.5 2_756 . ?
B5 B4 B5 108.0(2) 2_756 . ?
B1 B5 B2 60.12(13) 2_756 . ?
B1 B5 B3 60.11(13) 2_756 2_756 ?
B1 B5 B4 108.0(2) 2_756 2_756 ?
B1 B5 B4 107.76(17) 2_756 . ?
B1 B5 H5 121.7 2_756 . ?
B2 B5 B4 60.18(15) . . ?
B2 B5 H5 121.3 . . ?
B3 B5 B2 108.47(17) 2_756 . ?
B3 B5 B4 107.7(2) 2_756 . ?
B3 B5 B4 60.05(16) 2_756 2_756 ?
B3 B5 H5 121.6 2_756 . ?
B4 B5 B2 108.3(2) 2_756 . ?
B4 B5 B4 59.6(2) 2_756 . ?
B4 B5 H5 121.7 2_756 . ?
B4 B5 H5 122.1 . . ?
B1 C1 B1 111.34(16) 2_756 . ?
B2 C1 B1 62.10(13) . 2_756 ?
B2 C1 B1 113.13(17) . . ?
B2 C1 C1 110.09(13) . 2_756 ?
B3 C1 B1 61.87(14) . . ?
B3 C1 B1 112.91(15) . 2_756 ?
B3 C1 B2 62.82(15) . . ?
B3 C1 C1 109.53(14) . 2_756 ?
C1 C1 B1 59.98(13) 2_756 . ?
C1 C1 B1 60.34(13) 2_756 2_756 ?
C2 C1 B1 116.13(16) . . ?
C2 C1 B1 119.36(17) . 2_756 ?
C2 C1 B2 123.42(18) . . ?
C2 C1 B3 121.61(15) . . ?
C2 C1 C1 117.53(10) . 2_756 ?
C3 C2 C1 119.73(19) . . ?
C7 C2 C1 121.90(18) . . ?
C7 C2 C3 118.37(19) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4A 119.5 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C8 121.0(2) . . ?
C6 C5 C8 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 180.0(4) . . ?
C8 C9 C10 178.7(3) . . ?
C11 C10 C9 120.4(2) . . ?
C15 C10 C9 120.5(2) . . ?
C15 C10 C11 119.0(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 C16 122.1(2) . . ?
C14 C13 C16 119.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C13 177.0(3) . . ?
C16 C17 C18 176.9(3) . . ?
C19 C18 C17 120.9(2) . . ?
C23 C18 C17 120.3(2) . . ?
C23 C18 C19 118.8(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 N1 120.80(19) . . ?
C22 C21 N1 119.3(2) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.8(2) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C29 121.02(19) . . ?
C25 C24 N1 129.79(19) . . ?
N1 C24 C29 109.18(17) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 C24 117.5(2) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.3(2) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C36 119.7(2) . . ?
C28 C27 C26 118.5(2) . . ?
C28 C27 C36 121.8(2) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C30 106.67(17) . . ?
C28 C29 C24 119.68(19) . . ?
C28 C29 C30 133.65(19) . . ?
C31 C30 C29 133.81(18) . . ?
C31 C30 C35 119.73(18) . . ?
C35 C30 C29 106.42(16) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.20(19) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 118.36(19) . . ?
C31 C32 C40 122.5(2) . . ?
C33 C32 C40 119.12(19) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 C32 123.16(18) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 121.3 . . ?
C33 C34 C35 117.45(19) . . ?
C35 C34 H34 121.3 . . ?
C34 C35 C30 121.10(18) . . ?
C34 C35 N1 129.50(18) . . ?
N1 C35 C30 109.32(17) . . ?
C27 C36 C38 107.7(3) . . ?
C37 C36 C27 109.6(3) . . ?
C37 C36 C38 109.2(4) . . ?
C37 C36 C39 112.4(4) . . ?
C39 C36 C27 113.0(2) . . ?
C39 C36 C38 104.8(4) . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 C43 108.73(19) . . ?
C41 C40 C32 112.65(19) . . ?
C41 C40 C42 108.3(2) . . ?
C41 C40 C43 108.2(2) . . ?
C42 C40 C32 109.4(2) . . ?
C42 C40 C43 109.5(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 N1 C21 126.79(17) . . ?
C24 N1 C35 108.40(16) . . ?
C35 N1 C21 124.78(17) . . ?

_shelx_SHELXL_version_number     2014/7

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 2 -14 0.1840 2.1582 1.9261 -13.7022 -0.0260 0.0283 0.9993
11 -10 -1 0.0141 10.6249 -9.9956 -0.7541 0.7215 -0.6828 0.1148
-1 -3 14 0.1921 -1.4073 -2.6442 13.6887 0.0775 -0.0770 -0.9940
-11 10 0 0.0281 -10.5211 10.1436 -0.0943 -0.7252 0.6865 -0.0531
9 13 0 0.0196 8.8130 12.6844 -0.0921 -0.5987 -0.7827 0.1700
-2 0 14 0.1799 -1.5889 -0.0492 13.8446 -0.0735 -0.0916 -0.9931
-9 -13 0 0.0319 -8.7955 -12.6922 -0.1117 0.6002 0.7846 -0.1555
_olex2_submission_special_instructions 'No special instructions were received'
