# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nbnn-1
_database_code_depnum_ccdc_archive 'CCDC 2128933'
loop_
_audit_author_name
_audit_author_address
'Long Jiang'
;Northwestern Polytechnical Universitu
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_nbnn-1              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: The intrinsic bad quality of the crystals is the reason for this alert.
It has been impossible to avoid this problem despite many attempts.
;
_vrf_PLAT084_nbnn-1              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: The intrinsic bad quality of the crystals is the reason for this alert.
It has been impossible to avoid this problem despite many attempts.
;
# end Validation Reply Form
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H54 B N3'
_chemical_formula_sum            'C51 H54 B N3'
_chemical_formula_weight         719.78
_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           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                   15.582(3)
_cell_length_b                   33.295(6)
_cell_length_c                   18.241(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.452(3)
_cell_angle_gamma                90
_cell_volume                     9463(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.50 before and 0.4086 after correction.
The Ratio of minimum to maximum transmission is 0.8354.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         1.656
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3931
_reflns_number_total             10645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

 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       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10645
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.2659
_refine_ls_R_factor_gt           0.1394
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3623
_refine_ls_wR_factor_ref         0.4086
_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. Restrained distances
 C51-C38 \\sim C51A-C38
 with sigma of 0.02
 C38-C40 \\sim C38-C40A
 with sigma of 0.02
 C38-C43 \\sim C38-C43A
 with sigma of 0.02
 C42-C53 \\sim C42-C53A
 with sigma of 0.02
 C42-C50 \\sim C42-C50A
 with sigma of 0.02
 C42-C54 \\sim C42-C54A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C54A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C17(H17), C19(H19), C21(H21), C24(H24), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C37(H37),
  C39(H39), C41(H41), C44(H44)
5.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C48(H48A,H48B,H48C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C53(H53A,
 H53B,H53C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C),
 C40(H40A,H40B,H40C), C43A(H43D,H43E,H43F), C40A(H40D,H40E,H40F), C51A(H51D,
 H51E,H51F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C50A(H50D,H50E,H50F)
;
_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
N1 N 0.1301(2) 0.13062(11) 0.3618(2) 0.0432(10) Uani 1 1 d . . . . .
N2 N 0.1703(2) 0.06094(12) 0.3120(2) 0.0445(10) Uani 1 1 d . . . . .
N3 N 0.0305(2) 0.06985(12) 0.3743(2) 0.0418(10) Uani 1 1 d . . . . .
C4 C 0.1608(3) -0.06276(16) 0.3448(3) 0.0542(13) Uani 1 1 d . . . . .
C5 C 0.1973(3) 0.15876(14) 0.3695(2) 0.0432(12) Uani 1 1 d . . . . .
C6 C 0.0551(3) 0.15334(14) 0.3600(2) 0.0410(11) Uani 1 1 d . . . . .
C7 C 0.2246(3) -0.00295(16) 0.2893(3) 0.0491(12) Uani 1 1 d . . . . .
C8 C 0.1599(3) 0.02025(15) 0.3226(3) 0.0473(12) Uani 1 1 d . . . . .
C9 C -0.0275(3) 0.13773(14) 0.3657(2) 0.0443(12) Uani 1 1 d . . . . .
C10 C 0.2755(3) 0.09841(16) 0.2329(3) 0.0488(12) Uani 1 1 d . . . . .
H10 H 0.252523 0.123642 0.242281 0.059 Uiso 1 1 calc R U . . .
C11 C 0.0964(3) -0.03827(16) 0.3727(3) 0.0561(14) Uani 1 1 d . . . . .
H11 H 0.053241 -0.050312 0.399911 0.067 Uiso 1 1 calc R U . . .
C12 C 0.0198(3) 0.02889(16) 0.3804(3) 0.0483(12) Uani 1 1 d . . . . .
C13 C 0.0727(3) 0.19431(15) 0.3603(3) 0.0479(12) Uani 1 1 d . . . . .
C14 C 0.0927(3) 0.00276(15) 0.3625(3) 0.0454(12) Uani 1 1 d . . . . .
C15 C 0.1653(3) 0.19804(14) 0.3670(3) 0.0434(11) Uani 1 1 d . . . . .
C16 C -0.0400(3) 0.09512(15) 0.3755(2) 0.0431(12) Uani 1 1 d . . . . .
C17 C -0.0942(3) 0.16609(17) 0.3649(3) 0.0525(13) Uani 1 1 d . . . . .
H17 H -0.150440 0.156731 0.366332 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2426(3) 0.06394(15) 0.2659(2) 0.0428(12) Uani 1 1 d . . . . .
C19 C 0.2438(3) 0.05297(15) 0.4661(3) 0.0531(13) Uani 1 1 d . . . . .
H19 H 0.271229 0.041258 0.426400 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1705(3) 0.07595(13) 0.4538(2) 0.0395(11) Uani 1 1 d . . . . .
C21 C 0.3432(3) 0.09359(18) 0.1859(3) 0.0582(14) Uani 1 1 d . . . . .
H21 H 0.365460 0.116314 0.163320 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3810(3) 0.05600(17) 0.1700(3) 0.0532(13) Uani 1 1 d . . . . .
C23 C 0.2772(3) 0.02594(15) 0.2516(3) 0.0469(12) Uani 1 1 d . . . . .
C24 C -0.1207(3) 0.07819(17) 0.3906(3) 0.0574(14) Uani 1 1 d . . . . .
H24 H -0.168620 0.094765 0.392717 0.069 Uiso 1 1 calc R U . . .
C25 C -0.0811(3) 0.20714(17) 0.3620(3) 0.0559(14) Uani 1 1 d . . . . .
C26 C 0.2252(3) -0.04464(17) 0.3022(3) 0.0589(14) Uani 1 1 d . . . . .
H26 H 0.268596 -0.060385 0.282553 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0041(3) 0.22151(15) 0.3601(3) 0.0533(13) Uani 1 1 d . . . . .
H27 H 0.014607 0.248996 0.358770 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1337(3) 0.09247(16) 0.5154(3) 0.0546(13) Uani 1 1 d . . . . .
H28 H 0.084897 0.108275 0.509806 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3469(3) 0.02283(16) 0.2034(3) 0.0519(13) Uani 1 1 d . . . . .
H29 H 0.370359 -0.002307 0.193940 0.062 Uiso 1 1 calc R U . . .
C30 C -0.0601(3) 0.01299(16) 0.3960(3) 0.0608(15) Uani 1 1 d . . . . .
H30 H -0.066757 -0.014556 0.402293 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4549(3) 0.05447(18) 0.1159(3) 0.0641(16) Uani 1 1 d . . . . .
C32 C 0.2835(3) 0.15140(15) 0.3791(3) 0.0514(13) Uani 1 1 d . . . . .
H32 H 0.304654 0.125322 0.381819 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2216(3) 0.23021(14) 0.3730(3) 0.0523(13) Uani 1 1 d . . . . .
H33 H 0.200083 0.256241 0.370896 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1665(4) 0.08647(18) 0.5852(3) 0.0697(16) Uani 1 1 d . . . . .
H34 H 0.139479 0.097958 0.625333 0.084 Uiso 1 1 calc R U . . .
C35 C -0.1529(3) 0.23815(18) 0.3649(3) 0.0690(16) Uani 1 1 d . . . . .
C36 C 0.3097(3) 0.22444(16) 0.3821(3) 0.0553(13) Uani 1 1 d . . . . .
C37 C 0.3379(3) 0.18450(17) 0.3845(3) 0.0586(14) Uani 1 1 d . . . . .
H37 H 0.396394 0.179799 0.390148 0.070 Uiso 1 1 calc R U . . .
B38 B 0.1309(3) 0.08608(16) 0.3735(3) 0.0415(13) Uani 1 1 d . . . . .
C39 C -0.1299(3) 0.03829(18) 0.4021(3) 0.0638(16) Uani 1 1 d . . . . .
H39 H -0.183337 0.027883 0.414188 0.077 Uiso 1 1 calc R U . . .
C41 C 0.2381(4) 0.0639(2) 0.5952(4) 0.0789(18) Uani 1 1 d . . . . .
H41 H 0.260520 0.059856 0.642044 0.095 Uiso 1 1 calc R U . . .
C42 C 0.1647(4) -0.10761(17) 0.3601(4) 0.0718(17) Uani 1 1 d D . . . .
C44 C 0.2768(4) 0.04706(19) 0.5357(4) 0.0779(18) Uani 1 1 d . . . . .
H44 H 0.325821 0.031497 0.542094 0.093 Uiso 1 1 calc R U . . .
C46 C -0.1419(4) 0.26993(19) 0.3049(4) 0.089(2) Uani 1 1 d . . . . .
H46A H -0.090284 0.284934 0.314084 0.134 Uiso 1 1 calc R U . . .
H46B H -0.190242 0.287796 0.305114 0.134 Uiso 1 1 calc R U . . .
H46C H -0.138241 0.256973 0.258052 0.134 Uiso 1 1 calc R U . . .
C49 C -0.2414(4) 0.2176(2) 0.3529(5) 0.117(3) Uani 1 1 d . . . . .
H49A H -0.239385 0.200997 0.310018 0.175 Uiso 1 1 calc R U . . .
H49B H -0.284830 0.237827 0.346589 0.175 Uiso 1 1 calc R U . . .
H49C H -0.254756 0.201415 0.394845 0.175 Uiso 1 1 calc R U . . .
C51 C 0.4152(8) 0.2634(4) 0.3149(5) 0.102(4) Uani 0.703(11) 1 d D U P A 1
H51A H 0.451336 0.240472 0.306785 0.152 Uiso 0.703(11) 1 calc R U P A 1
H51B H 0.449468 0.287348 0.314702 0.152 Uiso 0.703(11) 1 calc R U P A 1
H51C H 0.372591 0.264929 0.276774 0.152 Uiso 0.703(11) 1 calc R U P A 1
C52 C -0.1506(4) 0.2587(2) 0.4401(4) 0.102(2) Uani 1 1 d . . . . .
H52A H -0.156514 0.238819 0.477882 0.154 Uiso 1 1 calc R U . . .
H52B H -0.196925 0.277605 0.443218 0.154 Uiso 1 1 calc R U . . .
H52C H -0.096948 0.272491 0.446346 0.154 Uiso 1 1 calc R U . . .
C38 C 0.3724(4) 0.25933(18) 0.3869(3) 0.0672(16) Uani 1 1 d D . . . .
C48 C 0.4182(4) 0.0617(2) 0.0382(3) 0.096(2) Uani 1 1 d . . . . .
H48A H 0.383005 0.039261 0.024086 0.144 Uiso 1 1 calc R U . . .
H48B H 0.464510 0.064507 0.004247 0.144 Uiso 1 1 calc R U . . .
H48C H 0.384197 0.085715 0.038077 0.144 Uiso 1 1 calc R U . . .
C45 C 0.5244(4) 0.0862(2) 0.1331(4) 0.099(2) Uani 1 1 d . . . . .
H45A H 0.501597 0.112542 0.124511 0.149 Uiso 1 1 calc R U . . .
H45B H 0.573040 0.081860 0.102067 0.149 Uiso 1 1 calc R U . . .
H45C H 0.541965 0.083826 0.183519 0.149 Uiso 1 1 calc R U . . .
C47 C 0.5001(4) 0.0126(2) 0.1168(4) 0.095(2) Uani 1 1 d . . . . .
H47A H 0.522030 0.007288 0.165183 0.143 Uiso 1 1 calc R U . . .
H47B H 0.546527 0.012698 0.082579 0.143 Uiso 1 1 calc R U . . .
H47C H 0.459460 -0.007794 0.103347 0.143 Uiso 1 1 calc R U . . .
C53 C 0.1783(8) -0.1320(3) 0.2941(6) 0.098(4) Uani 0.719(12) 1 d D U P B 1
H53A H 0.130781 -0.128427 0.260877 0.147 Uiso 0.719(12) 1 calc R U P B 1
H53B H 0.182515 -0.159827 0.307578 0.147 Uiso 0.719(12) 1 calc R U P B 1
H53C H 0.230328 -0.123764 0.270681 0.147 Uiso 0.719(12) 1 calc R U P B 1
C43 C 0.4319(6) 0.2537(3) 0.4553(5) 0.095(4) Uani 0.703(11) 1 d D U P A 1
H43A H 0.397326 0.250751 0.498365 0.142 Uiso 0.703(11) 1 calc R U P A 1
H43B H 0.468457 0.276683 0.460709 0.142 Uiso 0.703(11) 1 calc R U P A 1
H43C H 0.466380 0.230042 0.449049 0.142 Uiso 0.703(11) 1 calc R U P A 1
C50 C 0.0886(7) -0.1226(3) 0.4055(6) 0.092(4) Uani 0.719(12) 1 d D U P B 1
H50A H 0.075406 -0.103277 0.442743 0.138 Uiso 0.719(12) 1 calc R U P B 1
H50B H 0.103219 -0.147786 0.428048 0.138 Uiso 0.719(12) 1 calc R U P B 1
H50C H 0.039519 -0.126217 0.373994 0.138 Uiso 0.719(12) 1 calc R U P B 1
C54 C 0.2473(7) -0.1169(3) 0.4092(7) 0.117(4) Uani 0.719(12) 1 d D U P B 1
H54A H 0.265231 -0.144121 0.401194 0.175 Uiso 0.719(12) 1 calc R U P B 1
H54B H 0.233640 -0.113227 0.459957 0.175 Uiso 0.719(12) 1 calc R U P B 1
H54C H 0.292822 -0.098940 0.395932 0.175 Uiso 0.719(12) 1 calc R U P B 1
C40 C 0.3238(7) 0.2998(3) 0.4030(8) 0.107(4) Uani 0.703(11) 1 d D U P A 1
H40A H 0.289227 0.307015 0.361228 0.160 Uiso 0.703(11) 1 calc R U P A 1
H40B H 0.364890 0.320718 0.412566 0.160 Uiso 0.703(11) 1 calc R U P A 1
H40C H 0.287759 0.296449 0.444959 0.160 Uiso 0.703(11) 1 calc R U P A 1
C43A C 0.4693(12) 0.2422(9) 0.390(2) 0.129(11) Uani 0.297(11) 1 d D U P A 2
H43D H 0.472842 0.220688 0.424685 0.193 Uiso 0.297(11) 1 calc R U P A 2
H43E H 0.507909 0.263316 0.404065 0.193 Uiso 0.297(11) 1 calc R U P A 2
H43F H 0.484843 0.232398 0.342158 0.193 Uiso 0.297(11) 1 calc R U P A 2
C40A C 0.365(2) 0.2804(10) 0.4617(13) 0.127(11) Uani 0.297(11) 1 d D U P A 2
H40D H 0.311578 0.294636 0.463863 0.190 Uiso 0.297(11) 1 calc R U P A 2
H40E H 0.411704 0.298921 0.467744 0.190 Uiso 0.297(11) 1 calc R U P A 2
H40F H 0.367197 0.260662 0.500066 0.190 Uiso 0.297(11) 1 calc R U P A 2
C51A C 0.3638(19) 0.2860(9) 0.3206(14) 0.111(10) Uani 0.297(11) 1 d D U P A 2
H51D H 0.346569 0.270199 0.279018 0.166 Uiso 0.297(11) 1 calc R U P A 2
H51E H 0.417941 0.298603 0.310827 0.166 Uiso 0.297(11) 1 calc R U P A 2
H51F H 0.321335 0.306283 0.329675 0.166 Uiso 0.297(11) 1 calc R U P A 2
C53A C 0.2374(16) -0.1273(8) 0.3215(16) 0.100(10) Uani 0.281(12) 1 d D U P B 2
H53D H 0.232262 -0.122420 0.269745 0.151 Uiso 0.281(12) 1 calc R U P B 2
H53E H 0.235962 -0.155688 0.330505 0.151 Uiso 0.281(12) 1 calc R U P B 2
H53F H 0.290697 -0.116447 0.339246 0.151 Uiso 0.281(12) 1 calc R U P B 2
C54A C 0.144(2) -0.1185(8) 0.4381(11) 0.095(9) Uani 0.281(12) 1 d D U P B 2
H54D H 0.091471 -0.105384 0.452156 0.142 Uiso 0.281(12) 1 calc R U P B 2
H54E H 0.189554 -0.110096 0.469937 0.142 Uiso 0.281(12) 1 calc R U P B 2
H54F H 0.136459 -0.147098 0.441870 0.142 Uiso 0.281(12) 1 calc R U P B 2
C50A C 0.0794(15) -0.1230(9) 0.3240(17) 0.118(11) Uani 0.281(12) 1 d D U P B 2
H50D H 0.032079 -0.117114 0.355611 0.177 Uiso 0.281(12) 1 calc R U P B 2
H50E H 0.082964 -0.151470 0.316401 0.177 Uiso 0.281(12) 1 calc R U P B 2
H50F H 0.070775 -0.109804 0.277670 0.177 Uiso 0.281(12) 1 calc R U P B 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 C5 1.410(5) . ?
N1 C6 1.393(5) . ?
N1 B38 1.498(7) . ?
N2 C8 1.378(6) . ?
N2 C18 1.416(5) . ?
N2 B38 1.531(6) . ?
N3 C12 1.378(6) . ?
N3 C16 1.384(5) . ?
N3 B38 1.656(6) . ?
C4 C11 1.392(7) . ?
C4 C26 1.409(7) . ?
C4 C42 1.520(8) . ?
C5 C15 1.400(6) . ?
C5 C32 1.375(6) . ?
C6 C9 1.392(6) . ?
C6 C13 1.392(6) . ?
C7 C8 1.411(6) . ?
C7 C23 1.442(7) . ?
C7 C26 1.408(7) . ?
C8 C14 1.407(6) . ?
C9 C16 1.443(6) . ?
C9 C17 1.405(6) . ?
C10 H10 0.9300 . ?
C10 C18 1.395(6) . ?
C10 C21 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C14 1.380(7) . ?
C12 C14 1.469(6) . ?
C12 C30 1.385(6) . ?
C13 C15 1.451(6) . ?
C13 C27 1.402(6) . ?
C15 C33 1.389(6) . ?
C16 C24 1.407(6) . ?
C17 H17 0.9300 . ?
C17 C25 1.383(7) . ?
C18 C23 1.400(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(6) . ?
C19 C44 1.379(7) . ?
C20 C28 1.381(6) . ?
C20 B38 1.621(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.414(7) . ?
C22 C29 1.370(7) . ?
C22 C31 1.523(7) . ?
C23 C29 1.406(6) . ?
C24 H24 0.9300 . ?
C24 C39 1.353(7) . ?
C25 C27 1.411(7) . ?
C25 C35 1.524(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C34 1.382(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C39 1.380(7) . ?
C31 C48 1.542(8) . ?
C31 C45 1.543(7) . ?
C31 C47 1.560(9) . ?
C32 H32 0.9300 . ?
C32 C37 1.394(7) . ?
C33 H33 0.9300 . ?
C33 C36 1.394(7) . ?
C34 H34 0.9300 . ?
C34 C41 1.356(8) . ?
C35 C46 1.532(8) . ?
C35 C49 1.553(8) . ?
C35 C52 1.533(8) . ?
C36 C37 1.401(7) . ?
C36 C38 1.520(7) . ?
C37 H37 0.9300 . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C41 C44 1.366(9) . ?
C42 C53 1.470(10) . ?
C42 C50 1.535(10) . ?
C42 C54 1.592(10) . ?
C42 C53A 1.490(17) . ?
C42 C54A 1.507(17) . ?
C42 C50A 1.566(18) . ?
C44 H44 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C38 1.483(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C38 C43 1.560(10) . ?
C38 C40 1.575(11) . ?
C38 C43A 1.615(18) . ?
C38 C40A 1.538(18) . ?
C38 C51A 1.506(17) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 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
C5 N1 B38 129.7(4) . . ?
C6 N1 C5 105.3(4) . . ?
C6 N1 B38 123.2(4) . . ?
C8 N2 C18 104.3(4) . . ?
C8 N2 B38 112.8(4) . . ?
C18 N2 B38 136.2(4) . . ?
C12 N3 C16 120.3(4) . . ?
C12 N3 B38 116.0(3) . . ?
C16 N3 B38 123.5(4) . . ?
C11 C4 C26 118.0(5) . . ?
C11 C4 C42 122.4(5) . . ?
C26 C4 C42 119.6(4) . . ?
C15 C5 N1 110.7(4) . . ?
C32 C5 N1 128.1(4) . . ?
C32 C5 C15 121.2(4) . . ?
C9 C6 N1 124.9(4) . . ?
C13 C6 N1 111.5(4) . . ?
C13 C6 C9 123.2(4) . . ?
C8 C7 C23 104.5(4) . . ?
C26 C7 C8 118.1(4) . . ?
C26 C7 C23 137.3(4) . . ?
N2 C8 C7 113.1(4) . . ?
N2 C8 C14 124.6(4) . . ?
C14 C8 C7 122.3(5) . . ?
C6 C9 C16 120.1(4) . . ?
C6 C9 C17 115.7(4) . . ?
C17 C9 C16 124.1(4) . . ?
C18 C10 H10 121.3 . . ?
C21 C10 H10 121.3 . . ?
C21 C10 C18 117.3(5) . . ?
C4 C11 H11 118.0 . . ?
C14 C11 C4 124.1(5) . . ?
C14 C11 H11 118.0 . . ?
N3 C12 C14 118.3(4) . . ?
N3 C12 C30 120.3(4) . . ?
C30 C12 C14 121.1(5) . . ?
C6 C13 C15 106.3(4) . . ?
C6 C13 C27 118.8(4) . . ?
C27 C13 C15 134.7(5) . . ?
C8 C14 C12 116.7(4) . . ?
C11 C14 C8 116.6(4) . . ?
C11 C14 C12 126.0(4) . . ?
C5 C15 C13 106.0(4) . . ?
C33 C15 C5 119.6(4) . . ?
C33 C15 C13 134.4(4) . . ?
N3 C16 C9 119.2(4) . . ?
N3 C16 C24 118.0(4) . . ?
C24 C16 C9 122.7(4) . . ?
C9 C17 H17 118.2 . . ?
C25 C17 C9 123.7(4) . . ?
C25 C17 H17 118.2 . . ?
C10 C18 N2 127.7(5) . . ?
C10 C18 C23 121.3(4) . . ?
C23 C18 N2 110.9(4) . . ?
C20 C19 H19 119.1 . . ?
C44 C19 H19 119.1 . . ?
C44 C19 C20 121.8(5) . . ?
C19 C20 B38 124.6(4) . . ?
C28 C20 C19 115.6(4) . . ?
C28 C20 B38 119.7(4) . . ?
C10 C21 H21 118.2 . . ?
C10 C21 C22 123.7(5) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C31 118.7(5) . . ?
C29 C22 C21 117.3(5) . . ?
C29 C22 C31 124.0(5) . . ?
C18 C23 C7 107.0(4) . . ?
C18 C23 C29 118.9(5) . . ?
C29 C23 C7 133.9(5) . . ?
C16 C24 H24 119.3 . . ?
C39 C24 C16 121.3(5) . . ?
C39 C24 H24 119.3 . . ?
C17 C25 C27 118.4(4) . . ?
C17 C25 C35 124.0(5) . . ?
C27 C25 C35 117.5(5) . . ?
C4 C26 H26 119.7 . . ?
C7 C26 C4 120.7(4) . . ?
C7 C26 H26 119.7 . . ?
C13 C27 C25 119.9(5) . . ?
C13 C27 H27 120.0 . . ?
C25 C27 H27 120.0 . . ?
C20 C28 H28 118.7 . . ?
C20 C28 C34 122.6(5) . . ?
C34 C28 H28 118.7 . . ?
C22 C29 C23 121.5(5) . . ?
C22 C29 H29 119.2 . . ?
C23 C29 H29 119.2 . . ?
C12 C30 H30 120.2 . . ?
C39 C30 C12 119.6(5) . . ?
C39 C30 H30 120.2 . . ?
C22 C31 C48 108.3(5) . . ?
C22 C31 C45 112.2(4) . . ?
C22 C31 C47 111.4(5) . . ?
C48 C31 C45 109.6(5) . . ?
C48 C31 C47 108.2(5) . . ?
C45 C31 C47 107.0(5) . . ?
C5 C32 H32 121.3 . . ?
C5 C32 C37 117.5(5) . . ?
C37 C32 H32 121.3 . . ?
C15 C33 H33 119.2 . . ?
C15 C33 C36 121.6(5) . . ?
C36 C33 H33 119.2 . . ?
C28 C34 H34 119.9 . . ?
C41 C34 C28 120.1(5) . . ?
C41 C34 H34 119.9 . . ?
C25 C35 C46 110.9(5) . . ?
C25 C35 C49 110.4(5) . . ?
C25 C35 C52 108.7(5) . . ?
C46 C35 C49 107.9(5) . . ?
C46 C35 C52 109.2(5) . . ?
C52 C35 C49 109.6(5) . . ?
C33 C36 C37 116.3(5) . . ?
C33 C36 C38 122.2(5) . . ?
C37 C36 C38 121.5(5) . . ?
C32 C37 C36 123.9(5) . . ?
C32 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
N1 B38 N2 116.1(4) . . ?
N1 B38 N3 108.5(3) . . ?
N1 B38 C20 109.7(4) . . ?
N2 B38 N3 102.3(3) . . ?
N2 B38 C20 113.3(4) . . ?
C20 B38 N3 106.1(3) . . ?
C24 C39 C30 120.1(4) . . ?
C24 C39 H39 119.9 . . ?
C30 C39 H39 119.9 . . ?
C34 C41 H41 120.4 . . ?
C34 C41 C44 119.2(5) . . ?
C44 C41 H41 120.4 . . ?
C4 C42 C50 112.9(5) . . ?
C4 C42 C54 109.0(6) . . ?
C4 C42 C50A 102.1(12) . . ?
C53 C42 C4 113.4(6) . . ?
C53 C42 C50 112.2(8) . . ?
C53 C42 C54 103.4(7) . . ?
C50 C42 C54 105.0(7) . . ?
C53A C42 C4 112.0(12) . . ?
C53A C42 C54A 120.8(17) . . ?
C53A C42 C50A 107.6(17) . . ?
C54A C42 C4 113.7(12) . . ?
C54A C42 C50A 97.4(18) . . ?
C19 C44 H44 119.7 . . ?
C41 C44 C19 120.6(5) . . ?
C41 C44 H44 119.7 . . ?
C35 C46 H46A 109.5 . . ?
C35 C46 H46B 109.5 . . ?
C35 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C49 H49A 109.5 . . ?
C35 C49 H49B 109.5 . . ?
C35 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C51 H51A 109.5 . . ?
C38 C51 H51B 109.5 . . ?
C38 C51 H51C 109.5 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C36 C38 C43 109.3(5) . . ?
C36 C38 C40 110.8(5) . . ?
C36 C38 C43A 109.4(11) . . ?
C36 C38 C40A 110.3(12) . . ?
C51 C38 C36 108.1(6) . . ?
C51 C38 C43 116.8(7) . . ?
C51 C38 C40 107.9(8) . . ?
C43 C38 C40 103.8(7) . . ?
C40A C38 C43A 102.1(17) . . ?
C51A C38 C36 110.5(12) . . ?
C51A C38 C43A 108.2(16) . . ?
C51A C38 C40A 115.9(19) . . ?
C31 C48 H48A 109.5 . . ?
C31 C48 H48B 109.5 . . ?
C31 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C31 C45 H45A 109.5 . . ?
C31 C45 H45B 109.5 . . ?
C31 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C47 H47A 109.5 . . ?
C31 C47 H47B 109.5 . . ?
C31 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C54 H54A 109.5 . . ?
C42 C54 H54B 109.5 . . ?
C42 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 . . ?
C38 C43A H43D 109.5 . . ?
C38 C43A H43E 109.5 . . ?
C38 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C51A H51D 109.5 . . ?
C38 C51A H51E 109.5 . . ?
C38 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C42 C53A H53D 109.5 . . ?
C42 C53A H53E 109.5 . . ?
C42 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C42 C54A H54D 109.5 . . ?
C42 C54A H54E 109.5 . . ?
C42 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C42 C50A H50D 109.5 . . ?
C42 C50A H50E 109.5 . . ?
C42 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C15 C13 2.3(5) . . . . ?
N1 C5 C15 C33 -179.5(4) . . . . ?
N1 C5 C32 C37 179.3(5) . . . . ?
N1 C6 C9 C16 1.1(7) . . . . ?
N1 C6 C9 C17 178.1(4) . . . . ?
N1 C6 C13 C15 -3.3(5) . . . . ?
N1 C6 C13 C27 -178.7(4) . . . . ?
N2 C8 C14 C11 -174.8(4) . . . . ?
N2 C8 C14 C12 13.4(7) . . . . ?
N2 C18 C23 C7 0.7(5) . . . . ?
N2 C18 C23 C29 176.7(4) . . . . ?
N3 C12 C14 C8 -16.1(6) . . . . ?
N3 C12 C14 C11 172.9(4) . . . . ?
N3 C12 C30 C39 2.9(8) . . . . ?
N3 C16 C24 C39 -1.5(7) . . . . ?
C4 C11 C14 C8 -1.5(8) . . . . ?
C4 C11 C14 C12 169.5(5) . . . . ?
C5 N1 C6 C9 -168.3(4) . . . . ?
C5 N1 C6 C13 4.7(5) . . . . ?
C5 N1 B38 N2 -77.8(6) . . . . ?
C5 N1 B38 N3 167.8(4) . . . . ?
C5 N1 B38 C20 52.3(6) . . . . ?
C5 C15 C33 C36 -0.5(7) . . . . ?
C5 C32 C37 C36 1.1(8) . . . . ?
C6 N1 C5 C15 -4.3(5) . . . . ?
C6 N1 C5 C32 175.0(5) . . . . ?
C6 N1 B38 N2 120.3(4) . . . . ?
C6 N1 B38 N3 5.9(6) . . . . ?
C6 N1 B38 C20 -109.6(4) . . . . ?
C6 C9 C16 N3 -4.2(6) . . . . ?
C6 C9 C16 C24 171.9(4) . . . . ?
C6 C9 C17 C25 -2.8(7) . . . . ?
C6 C13 C15 C5 0.6(5) . . . . ?
C6 C13 C15 C33 -177.2(5) . . . . ?
C6 C13 C27 C25 2.1(7) . . . . ?
C7 C8 C14 C11 5.1(7) . . . . ?
C7 C8 C14 C12 -166.8(4) . . . . ?
C7 C23 C29 C22 174.3(5) . . . . ?
C8 N2 C18 C10 173.4(4) . . . . ?
C8 N2 C18 C23 -2.4(5) . . . . ?
C8 N2 B38 N1 -173.0(4) . . . . ?
C8 N2 B38 N3 -55.1(4) . . . . ?
C8 N2 B38 C20 58.6(5) . . . . ?
C8 C7 C23 C18 1.3(5) . . . . ?
C8 C7 C23 C29 -173.8(5) . . . . ?
C8 C7 C26 C4 2.8(7) . . . . ?
C9 C6 C13 C15 169.8(4) . . . . ?
C9 C6 C13 C27 -5.6(7) . . . . ?
C9 C16 C24 C39 -177.6(5) . . . . ?
C9 C17 C25 C27 -0.3(7) . . . . ?
C9 C17 C25 C35 -176.9(5) . . . . ?
C10 C18 C23 C7 -175.5(4) . . . . ?
C10 C18 C23 C29 0.5(7) . . . . ?
C10 C21 C22 C29 0.6(7) . . . . ?
C10 C21 C22 C31 178.9(4) . . . . ?
C11 C4 C26 C7 0.6(8) . . . . ?
C11 C4 C42 C53 132.1(8) . . . . ?
C11 C4 C42 C50 3.0(9) . . . . ?
C11 C4 C42 C54 -113.2(7) . . . . ?
C11 C4 C42 C53A 177.6(14) . . . . ?
C11 C4 C42 C54A -41.0(15) . . . . ?
C11 C4 C42 C50A 62.7(14) . . . . ?
C12 N3 C16 C9 -177.2(4) . . . . ?
C12 N3 C16 C24 6.5(6) . . . . ?
C12 N3 B38 N1 176.5(4) . . . . ?
C12 N3 B38 N2 53.2(5) . . . . ?
C12 N3 B38 C20 -65.7(5) . . . . ?
C12 C30 C39 C24 2.2(8) . . . . ?
C13 C6 C9 C16 -171.1(4) . . . . ?
C13 C6 C9 C17 5.8(7) . . . . ?
C13 C15 C33 C36 177.0(5) . . . . ?
C14 C12 C30 C39 -170.7(5) . . . . ?
C15 C5 C32 C37 -1.4(7) . . . . ?
C15 C13 C27 C25 -171.7(5) . . . . ?
C15 C33 C36 C37 0.2(7) . . . . ?
C15 C33 C36 C38 178.5(5) . . . . ?
C16 N3 C12 C14 166.5(4) . . . . ?
C16 N3 C12 C30 -7.3(7) . . . . ?
C16 N3 B38 N1 -9.1(6) . . . . ?
C16 N3 B38 N2 -132.3(4) . . . . ?
C16 N3 B38 C20 108.7(4) . . . . ?
C16 C9 C17 C25 174.0(5) . . . . ?
C16 C24 C39 C30 -2.9(8) . . . . ?
C17 C9 C16 N3 179.1(4) . . . . ?
C17 C9 C16 C24 -4.8(7) . . . . ?
C17 C25 C27 C13 0.7(7) . . . . ?
C17 C25 C35 C46 -132.9(6) . . . . ?
C17 C25 C35 C49 -13.3(8) . . . . ?
C17 C25 C35 C52 107.0(6) . . . . ?
C18 N2 C8 C7 3.4(5) . . . . ?
C18 N2 C8 C14 -176.8(4) . . . . ?
C18 N2 B38 N1 41.3(7) . . . . ?
C18 N2 B38 N3 159.3(5) . . . . ?
C18 N2 B38 C20 -87.0(6) . . . . ?
C18 C10 C21 C22 -0.5(7) . . . . ?
C18 C23 C29 C22 -0.4(7) . . . . ?
C19 C20 C28 C34 -0.5(7) . . . . ?
C19 C20 B38 N1 -119.5(5) . . . . ?
C19 C20 B38 N2 12.0(6) . . . . ?
C19 C20 B38 N3 123.4(5) . . . . ?
C20 C19 C44 C41 -0.1(9) . . . . ?
C20 C28 C34 C41 0.6(9) . . . . ?
C21 C10 C18 N2 -175.6(4) . . . . ?
C21 C10 C18 C23 -0.1(7) . . . . ?
C21 C22 C29 C23 -0.1(7) . . . . ?
C21 C22 C31 C48 -72.4(6) . . . . ?
C21 C22 C31 C45 48.7(7) . . . . ?
C21 C22 C31 C47 168.7(5) . . . . ?
C23 C7 C8 N2 -3.0(5) . . . . ?
C23 C7 C8 C14 177.1(4) . . . . ?
C23 C7 C26 C4 178.6(5) . . . . ?
C26 C4 C11 C14 -1.3(8) . . . . ?
C26 C4 C42 C53 -49.5(9) . . . . ?
C26 C4 C42 C50 -178.5(7) . . . . ?
C26 C4 C42 C54 65.2(8) . . . . ?
C26 C4 C42 C53A -4.0(16) . . . . ?
C26 C4 C42 C54A 137.4(14) . . . . ?
C26 C4 C42 C50A -118.9(13) . . . . ?
C26 C7 C8 N2 174.1(4) . . . . ?
C26 C7 C8 C14 -5.7(7) . . . . ?
C26 C7 C23 C18 -175.0(5) . . . . ?
C26 C7 C23 C29 9.9(10) . . . . ?
C27 C13 C15 C5 174.9(5) . . . . ?
C27 C13 C15 C33 -2.9(10) . . . . ?
C27 C25 C35 C46 50.5(7) . . . . ?
C27 C25 C35 C49 170.1(5) . . . . ?
C27 C25 C35 C52 -69.6(7) . . . . ?
C28 C20 B38 N1 56.7(5) . . . . ?
C28 C20 B38 N2 -171.7(4) . . . . ?
C28 C20 B38 N3 -60.3(5) . . . . ?
C28 C34 C41 C44 -0.3(9) . . . . ?
C29 C22 C31 C48 105.9(6) . . . . ?
C29 C22 C31 C45 -133.0(6) . . . . ?
C29 C22 C31 C47 -13.1(7) . . . . ?
C30 C12 C14 C8 157.6(5) . . . . ?
C30 C12 C14 C11 -13.4(8) . . . . ?
C31 C22 C29 C23 -178.4(4) . . . . ?
C32 C5 C15 C13 -177.0(4) . . . . ?
C32 C5 C15 C33 1.2(7) . . . . ?
C33 C36 C37 C32 -0.5(8) . . . . ?
C33 C36 C38 C51 -101.9(8) . . . . ?
C33 C36 C38 C43 130.0(7) . . . . ?
C33 C36 C38 C40 16.2(8) . . . . ?
C33 C36 C38 C43A -174.8(14) . . . . ?
C33 C36 C38 C40A 73.7(16) . . . . ?
C33 C36 C38 C51A -55.8(16) . . . . ?
C34 C41 C44 C19 0.1(10) . . . . ?
C35 C25 C27 C13 177.5(5) . . . . ?
C37 C36 C38 C51 76.4(9) . . . . ?
C37 C36 C38 C43 -51.8(8) . . . . ?
C37 C36 C38 C40 -165.6(7) . . . . ?
C37 C36 C38 C43A 3.4(15) . . . . ?
C37 C36 C38 C40A -108.1(16) . . . . ?
C37 C36 C38 C51A 122.4(16) . . . . ?
B38 N1 C5 C15 -168.6(4) . . . . ?
B38 N1 C5 C32 10.7(7) . . . . ?
B38 N1 C6 C9 -2.7(7) . . . . ?
B38 N1 C6 C13 170.3(4) . . . . ?
B38 N2 C8 C7 -152.9(4) . . . . ?
B38 N2 C8 C14 27.0(6) . . . . ?
B38 N2 C18 C10 -39.1(8) . . . . ?
B38 N2 C18 C23 145.1(5) . . . . ?
B38 N3 C12 C14 -18.9(6) . . . . ?
B38 N3 C12 C30 167.3(4) . . . . ?
B38 N3 C16 C9 8.6(6) . . . . ?
B38 N3 C16 C24 -167.7(4) . . . . ?
B38 C20 C28 C34 -177.1(5) . . . . ?
C42 C4 C11 C14 177.1(5) . . . . ?
C42 C4 C26 C7 -177.9(5) . . . . ?
C44 C19 C20 C28 0.3(7) . . . . ?
C44 C19 C20 B38 176.7(5) . . . . ?
C38 C36 C37 C32 -178.8(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.327 0.750 41 -4 ' '
2 0.000 0.366 0.250 328 0 ' '
3 0.000 0.635 0.750 327 0 ' '
4 0.000 0.673 0.250 40 -4 ' '
5 0.500 0.135 0.750 327 0 ' '
6 0.500 0.865 0.250 329 0 ' '
7 0.500 0.173 0.250 40 -4 ' '
8 0.500 0.827 0.750 40 -4 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nbnn-3
_database_code_depnum_ccdc_archive 'CCDC 2129008'
loop_
_audit_author_name
_audit_author_address
'Long Jiang'
;Northwestern Polytechnical Universitu
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_nbnn-3              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.11 eA-3  
RESPONSE: This is attributed to unmodelled \ relatively small twin 
components. 
;
# end Validation Reply Form
_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53.425 H58.276 B N3, C6 H12'
_chemical_formula_sum            'C59.42 H70.28 B N3'
_chemical_formula_weight         837.37
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.747(2)
_cell_length_b                   19.582(2)
_cell_length_c                   23.834(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.748(7)
_cell_angle_gamma                90
_cell_volume                     10148.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.4123 before and 0.3228 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3623
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47356
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.824
_diffrn_reflns_theta_max         24.824
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4392
_reflns_number_total             8734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

 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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      1.028
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.3228
_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
 C1F-C1E
 1.5 with sigma of 0.02
 C1B-C1C
 1.5 with sigma of 0.02
 C1D-C1C
 1.5 with sigma of 0.02
 C1A-C1F
 1.5 with sigma of 0.02
 C1A-C1B
 1.58 with sigma of 0.01
 C1D-C1E
 1.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1D) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C56) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C40) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1(0.557) H1A(0.557) H1B(0.557) H1C(0.557) C38(0.8084)
 H38A(0.8084) H38B(0.8084) H38C(0.8084) C39(0.8084) H39A(0.8084) H39B(0.8084)
 H39C(0.8084) C40(0.8084) H40A(0.8084) H40B(0.8084) H40C(0.8084) C49(0.557)
 H49A(0.557) H49B(0.557) H49C(0.557) C50(0.557) H50A(0.557) H50B(0.557)
 H50C(0.557) C49A(0.443) H49D(0.443) H49E(0.443) H49F(0.443) C50A(0.443)
 H50D(0.443) H50E(0.443) H50F(0.443) C56(0.443) H56A(0.443) H56B(0.443)
 H56C(0.443)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
 H1EB), C1F(H1FA,H1FB)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
 C28(H28), C31(H31), C36(H36), C41(H41), C43(H43), C44(H44), C47(H47)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C56(H56A,H56B,H56C)
;
_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
N2 N -0.01161(15) 0.31697(17) 0.17222(12) 0.0420(9) Uani 1 1 d . . . . .
N3 N -0.00968(15) 0.29979(17) 0.27894(12) 0.0416(9) Uani 1 1 d . . . . .
N55 N 0.04482(15) 0.39802(17) 0.23979(12) 0.0427(9) Uani 1 1 d . . . . .
C1 C 0.0805(6) 0.2818(6) 0.5350(4) 0.063(3) Uani 0.557 1 d . U P A 1
H1A H 0.039210 0.301268 0.538146 0.094 Uiso 0.557 1 calc R U P A 1
H1B H 0.102599 0.286715 0.570850 0.094 Uiso 0.557 1 calc R U P A 1
H1C H 0.077342 0.233278 0.525273 0.094 Uiso 0.557 1 calc R U P A 1
C2 C 0.1172(2) 0.3212(3) 0.48693(16) 0.0551(12) Uani 1 1 d . . . . .
C3 C 0.07968(19) 0.3213(2) 0.43172(16) 0.0478(11) Uani 1 1 d . . . . .
C4 C 0.09968(18) 0.3582(2) 0.38601(15) 0.0469(11) Uani 1 1 d . . . . .
H4 H 0.134641 0.386777 0.390860 0.056 Uiso 1 1 calc R U . . .
C5 C 0.07144(18) 0.3558(2) 0.33319(15) 0.0411(10) Uani 1 1 d . . . . .
C6 C 0.07800(18) 0.4084(2) 0.28901(15) 0.0444(11) Uani 1 1 d . . . . .
C7 C -0.03354(17) 0.2628(2) 0.14007(14) 0.0391(10) Uani 1 1 d . . . . .
C8 C -0.06871(18) 0.2878(2) 0.09420(15) 0.0407(10) Uani 1 1 d . . . . .
C9 C -0.09677(19) 0.2415(2) 0.05694(16) 0.0478(11) Uani 1 1 d . . . . .
H9 H -0.120147 0.258366 0.025956 0.057 Uiso 1 1 calc R U . . .
C10 C -0.0910(2) 0.1724(2) 0.06456(16) 0.0483(11) Uani 1 1 d . . . . .
C11 C -0.1565(3) 0.1539(3) -0.0228(2) 0.0838(17) Uani 1 1 d . . . . .
H11A H -0.187606 0.184887 -0.007782 0.126 Uiso 1 1 calc R U . . .
H11B H -0.176705 0.118740 -0.045810 0.126 Uiso 1 1 calc R U . . .
H11C H -0.127711 0.179718 -0.045852 0.126 Uiso 1 1 calc R U . . .
C12 C -0.2137(3) 0.0769(3) 0.3474(2) 0.0905(19) Uani 1 1 d . . . . .
H12A H -0.219283 0.077194 0.306552 0.136 Uiso 1 1 calc R U . . .
H12B H -0.248020 0.052546 0.364613 0.136 Uiso 1 1 calc R U . . .
H12C H -0.175000 0.053885 0.357174 0.136 Uiso 1 1 calc R U . . .
C13 C -0.2119(2) 0.1487(3) 0.36866(17) 0.0578(13) Uani 1 1 d . . . . .
C14 C -0.1562(2) 0.1866(2) 0.34360(16) 0.0496(11) Uani 1 1 d . . . . .
C15 C -0.10683(19) 0.2090(2) 0.37580(16) 0.0491(11) Uani 1 1 d . . . . .
H15 H -0.105378 0.199387 0.414874 0.059 Uiso 1 1 calc R U . . .
C16 C -0.05911(18) 0.2455(2) 0.35126(15) 0.0433(10) Uani 1 1 d . . . . .
C17 C -0.06094(18) 0.2598(2) 0.29307(14) 0.0399(10) Uani 1 1 d . . . . .
C18 C -0.10963(18) 0.2373(2) 0.26022(16) 0.0442(11) Uani 1 1 d . . . . .
H18 H -0.111048 0.246365 0.221066 0.053 Uiso 1 1 calc R U . . .
C19 C -0.15649(19) 0.2012(2) 0.28588(16) 0.0466(11) Uani 1 1 d . . . . .
H19 H -0.190112 0.185663 0.263453 0.056 Uiso 1 1 calc R U . . .
C20 C 0.02214(18) 0.3122(2) 0.32791(15) 0.0408(10) Uani 1 1 d . . . . .
C21 C 0.1058(2) 0.4700(2) 0.29888(17) 0.0529(12) Uani 1 1 d . . . . .
H21 H 0.131591 0.475599 0.331056 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0969(2) 0.5238(3) 0.26275(18) 0.0592(13) Uani 1 1 d . . . . .
H22 H 0.117955 0.565769 0.268692 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0569(2) 0.5162(3) 0.21759(17) 0.0563(12) Uani 1 1 d . . . . .
H23 H 0.047540 0.554093 0.194079 0.068 Uiso 1 1 calc R U . . .
C24 C 0.03036(19) 0.4528(2) 0.20677(16) 0.0450(11) Uani 1 1 d . . . . .
C25 C 0.09150(18) 0.2739(2) 0.21775(14) 0.0432(11) Uani 1 1 d . . . . .
C26 C 0.10620(19) 0.2115(2) 0.24461(16) 0.0456(11) Uani 1 1 d . . . . .
C27 C 0.0640(2) 0.1719(2) 0.28333(17) 0.0571(12) Uani 1 1 d . . . . .
H27A H 0.065891 0.191926 0.320991 0.086 Uiso 1 1 calc R U . . .
H27B H 0.077338 0.124114 0.285137 0.086 Uiso 1 1 calc R U . . .
H27C H 0.021722 0.174115 0.268789 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1624(2) 0.1795(2) 0.23573(18) 0.0580(12) Uani 1 1 d . . . . .
H28 H 0.171349 0.138505 0.255458 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2057(2) 0.2051(3) 0.1994(2) 0.0631(14) Uani 1 1 d . . . . .
C30 C 0.2670(2) 0.1696(3) 0.1908(2) 0.0845(17) Uani 1 1 d . . . . .
H30A H 0.300559 0.200252 0.202012 0.127 Uiso 1 1 calc R U . . .
H30B H 0.271196 0.157510 0.151089 0.127 Uiso 1 1 calc R U . . .
H30C H 0.268791 0.127996 0.213636 0.127 Uiso 1 1 calc R U . . .
C31 C 0.1914(2) 0.2639(3) 0.17138(19) 0.0601(13) Uani 1 1 d . . . . .
H31 H 0.220162 0.281899 0.145653 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1361(2) 0.2986(2) 0.17906(17) 0.0529(12) Uani 1 1 d . . . . .
C33 C 0.1276(2) 0.3621(3) 0.14364(19) 0.0702(15) Uani 1 1 d . . . . .
H33A H 0.085891 0.362685 0.127527 0.105 Uiso 1 1 calc R U . . .
H33B H 0.157615 0.362181 0.113346 0.105 Uiso 1 1 calc R U . . .
H33C H 0.133705 0.402722 0.167127 0.105 Uiso 1 1 calc R U . . .
C34 C -0.03025(18) 0.3763(2) 0.14601(15) 0.0415(10) Uani 1 1 d . . . . .
C35 C -0.01305(19) 0.4417(2) 0.15962(15) 0.0461(11) Uani 1 1 d . . . . .
C36 C -0.0375(2) 0.4934(2) 0.12666(17) 0.0566(12) Uani 1 1 d . . . . .
H36 H -0.027531 0.539196 0.136231 0.068 Uiso 1 1 calc R U . . .
C37 C -0.0759(2) 0.4822(3) 0.08005(18) 0.0590(13) Uani 1 1 d . . . . .
C38 C -0.1514(4) 0.5779(4) 0.0842(3) 0.095(2) Uani 0.8084 1 d . U P . .
H38A H -0.185368 0.546027 0.090446 0.142 Uiso 0.8084 1 calc R U P . .
H38B H -0.167099 0.618860 0.065172 0.142 Uiso 0.8084 1 calc R U P . .
H38C H -0.132800 0.590787 0.120327 0.142 Uiso 0.8084 1 calc R U P . .
C39 C -0.0541(4) 0.5941(4) 0.0350(3) 0.103(3) Uani 0.8084 1 d . U P . .
H39A H -0.039157 0.614799 0.069992 0.155 Uiso 0.8084 1 calc R U P . .
H39B H -0.070918 0.629687 0.010292 0.155 Uiso 0.8084 1 calc R U P . .
H39C H -0.019981 0.571062 0.016266 0.155 Uiso 0.8084 1 calc R U P . .
C40 C -0.1324(5) 0.5213(4) -0.0070(3) 0.134(4) Uani 0.8084 1 d . U P . .
H40A H -0.100511 0.506497 -0.032979 0.201 Uiso 0.8084 1 calc R U P . .
H40B H -0.155306 0.559643 -0.023507 0.201 Uiso 0.8084 1 calc R U P . .
H40C H -0.160647 0.483359 0.000021 0.201 Uiso 0.8084 1 calc R U P . .
C41 C -0.0895(2) 0.4154(2) 0.06637(17) 0.0524(12) Uani 1 1 d . . . . .
H41 H -0.115325 0.406152 0.034796 0.063 Uiso 1 1 calc R U . . .
C42 C -0.06637(18) 0.3615(2) 0.09772(15) 0.0438(11) Uani 1 1 d . . . . .
C43 C -0.02698(19) 0.1927(2) 0.14793(15) 0.0464(11) Uani 1 1 d . . . . .
H43 H -0.003417 0.174950 0.178456 0.056 Uiso 1 1 calc R U . . .
C44 C -0.05557(19) 0.1501(2) 0.11023(15) 0.0477(11) Uani 1 1 d . . . . .
H44 H -0.051011 0.102235 0.115521 0.057 Uiso 1 1 calc R U . . .
C45 C -0.1686(2) 0.0787(3) 0.0583(2) 0.0796(16) Uani 1 1 d . . . . .
H45A H -0.146959 0.050469 0.086226 0.119 Uiso 1 1 calc R U . . .
H45B H -0.191974 0.049179 0.032580 0.119 Uiso 1 1 calc R U . . .
H45C H -0.196817 0.109739 0.077392 0.119 Uiso 1 1 calc R U . . .
C46 C -0.0721(3) 0.0733(3) 0.0001(2) 0.0804(17) Uani 1 1 d . . . . .
H46A H -0.043624 0.100727 -0.022149 0.121 Uiso 1 1 calc R U . . .
H46B H -0.091705 0.038874 -0.024013 0.121 Uiso 1 1 calc R U . . .
H46C H -0.049276 0.050523 0.030514 0.121 Uiso 1 1 calc R U . . .
C47 C 0.0258(2) 0.2838(2) 0.42602(16) 0.0482(11) Uani 1 1 d . . . . .
H47 H 0.009258 0.261171 0.457715 0.058 Uiso 1 1 calc R U . . .
C48 C -0.00461(19) 0.2790(2) 0.37381(15) 0.0454(11) Uani 1 1 d . . . . .
C49 C 0.1291(7) 0.3909(6) 0.5045(5) 0.088(4) Uani 0.557 1 d . U P A 1
H49A H 0.090589 0.412271 0.516179 0.132 Uiso 0.557 1 calc R U P A 1
H49B H 0.146302 0.416720 0.473124 0.132 Uiso 0.557 1 calc R U P A 1
H49C H 0.158505 0.390939 0.536006 0.132 Uiso 0.557 1 calc R U P A 1
C50 C 0.1725(6) 0.2788(8) 0.4785(6) 0.070(4) Uani 0.557 1 d . U P A 1
H50A H 0.190136 0.265923 0.515038 0.105 Uiso 0.557 1 calc R U P A 1
H50B H 0.202905 0.304818 0.457298 0.105 Uiso 0.557 1 calc R U P A 1
H50C H 0.161158 0.237520 0.457553 0.105 Uiso 0.557 1 calc R U P A 1
C51 C -0.2096(3) 0.1486(3) 0.43284(19) 0.092(2) Uani 1 1 d . . . . .
H51A H -0.246572 0.126352 0.447173 0.138 Uiso 1 1 calc R U . . .
H51B H -0.207710 0.195742 0.446588 0.138 Uiso 1 1 calc R U . . .
H51C H -0.173055 0.123658 0.445878 0.138 Uiso 1 1 calc R U . . .
C52 C -0.2716(2) 0.1852(3) 0.3509(2) 0.0883(18) Uani 1 1 d . . . . .
H52A H -0.274493 0.186868 0.309894 0.132 Uiso 1 1 calc R U . . .
H52B H -0.271437 0.231780 0.365958 0.132 Uiso 1 1 calc R U . . .
H52C H -0.306916 0.160179 0.365655 0.132 Uiso 1 1 calc R U . . .
C53 C -0.1219(2) 0.1202(2) 0.02522(17) 0.0586(13) Uani 1 1 d . . . . .
C54 C -0.1029(3) 0.5436(3) 0.0476(2) 0.0780(16) Uani 1 1 d . U . . .
B1 B 0.0276(2) 0.3171(3) 0.22573(17) 0.0419(12) Uani 1 1 d . . . . .
C49A C 0.0766(9) 0.3299(11) 0.5377(7) 0.112(6) Uani 0.443 1 d . U P A 2
H49D H 0.044077 0.295323 0.536851 0.168 Uiso 0.443 1 calc R U P A 2
H49E H 0.058089 0.375553 0.537074 0.168 Uiso 0.443 1 calc R U P A 2
H49F H 0.101473 0.324550 0.572027 0.168 Uiso 0.443 1 calc R U P A 2
C50A C 0.1691(7) 0.3826(9) 0.4893(7) 0.077(4) Uani 0.443 1 d . U P A 2
H50D H 0.148480 0.426995 0.486782 0.115 Uiso 0.443 1 calc R U P A 2
H50E H 0.197212 0.377436 0.457805 0.115 Uiso 0.443 1 calc R U P A 2
H50F H 0.192317 0.379712 0.524717 0.115 Uiso 0.443 1 calc R U P A 2
C56 C 0.1547(12) 0.2563(12) 0.4919(10) 0.105(8) Uani 0.443 1 d . U P A 2
H56A H 0.176998 0.255967 0.527892 0.158 Uiso 0.443 1 calc R U P A 2
H56B H 0.184234 0.254280 0.461173 0.158 Uiso 0.443 1 calc R U P A 2
H56C H 0.127289 0.216693 0.489744 0.158 Uiso 0.443 1 calc R U P A 2
C1A C -0.2197(7) 0.4730(7) 0.3229(6) 0.247(6) Uani 1 1 d D U . B 2
H1AA H -0.258065 0.466701 0.344193 0.297 Uiso 1 1 calc R U . B 2
H1AB H -0.229590 0.498478 0.288065 0.297 Uiso 1 1 calc R U . B 2
C1B C -0.1914(6) 0.4031(7) 0.3086(6) 0.250(6) Uani 1 1 d D U . B 2
H1BA H -0.215585 0.377264 0.280249 0.300 Uiso 1 1 calc R U . B 2
H1BB H -0.182987 0.374481 0.342061 0.300 Uiso 1 1 calc R U . B 2
C1C C -0.1296(7) 0.4381(7) 0.2831(6) 0.235(5) Uani 1 1 d D U . B 2
H1CA H -0.108835 0.404654 0.258637 0.282 Uiso 1 1 calc R U . B 2
H1CB H -0.141720 0.477700 0.259613 0.282 Uiso 1 1 calc R U . B 2
C1D C -0.0868(8) 0.4607(8) 0.3260(7) 0.314(8) Uani 1 1 d D U . B 2
H1DA H -0.044629 0.461028 0.310797 0.377 Uiso 1 1 calc R U . B 2
H1DB H -0.087484 0.428506 0.358022 0.377 Uiso 1 1 calc R U . B 2
C1E C -0.1034(6) 0.5323(7) 0.3464(6) 0.244(6) Uani 1 1 d D U . B 2
H1EA H -0.099843 0.567384 0.316653 0.293 Uiso 1 1 calc R U . B 2
H1EB H -0.079642 0.546256 0.380200 0.293 Uiso 1 1 calc R U . B 2
C1F C -0.1710(4) 0.5135(5) 0.3593(4) 0.155(3) Uani 1 1 d D U . B 2
H1FA H -0.191143 0.557614 0.367637 0.186 Uiso 1 1 calc R U . B 2
H1FB H -0.168857 0.488566 0.395402 0.186 Uiso 1 1 calc R U . B 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
N2 C7 1.389(5) . ?
N2 C34 1.377(5) . ?
N2 B1 1.525(5) . ?
N3 C17 1.406(5) . ?
N3 C20 1.371(5) . ?
N3 B1 1.551(5) . ?
N55 C6 1.384(5) . ?
N55 C24 1.365(5) . ?
N55 B1 1.662(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.602(12) . ?
C2 C3 1.539(6) . ?
C2 C49 1.450(13) . ?
C2 C50 1.478(14) . ?
C2 C49A 1.517(18) . ?
C2 C50A 1.647(16) . ?
C2 C56 1.51(3) . ?
C3 C4 1.382(6) . ?
C3 C47 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 C6 1.480(6) . ?
C5 C20 1.375(5) . ?
C6 C21 1.369(6) . ?
C7 C8 1.413(5) . ?
C7 C43 1.393(6) . ?
C8 C9 1.403(5) . ?
C8 C42 1.447(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C10 C44 1.395(6) . ?
C10 C53 1.535(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C53 1.513(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.496(7) . ?
C13 C14 1.545(6) . ?
C13 C51 1.530(6) . ?
C13 C52 1.536(7) . ?
C14 C15 1.384(6) . ?
C14 C19 1.405(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(6) . ?
C16 C17 1.415(5) . ?
C16 C48 1.452(6) . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C48 1.405(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(6) . ?
C24 C35 1.474(6) . ?
C25 C26 1.413(6) . ?
C25 C32 1.432(6) . ?
C25 B1 1.640(6) . ?
C26 C27 1.522(6) . ?
C26 C28 1.392(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.382(7) . ?
C29 C30 1.520(6) . ?
C29 C31 1.365(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.394(6) . ?
C32 C33 1.514(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.372(6) . ?
C34 C42 1.415(5) . ?
C35 C36 1.383(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(6) . ?
C37 C41 1.379(6) . ?
C37 C54 1.543(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C54 1.534(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C54 1.483(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C54 1.508(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C53 1.529(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C53 1.547(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.541(9) . ?
C1A C1F 1.574(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.632(13) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.444(14) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.528(9) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.552(12) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 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
C7 N2 B1 130.3(3) . . ?
C34 N2 C7 107.3(3) . . ?
C34 N2 B1 122.4(3) . . ?
C17 N3 B1 137.8(3) . . ?
C20 N3 C17 106.7(3) . . ?
C20 N3 B1 113.2(3) . . ?
C6 N55 B1 115.1(3) . . ?
C24 N55 C6 119.2(4) . . ?
C24 N55 B1 125.7(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 110.3(5) . . ?
C3 C2 C50A 112.6(6) . . ?
C49 C2 C1 109.7(7) . . ?
C49 C2 C3 109.7(5) . . ?
C49 C2 C50 115.2(9) . . ?
C50 C2 C1 103.9(8) . . ?
C50 C2 C3 107.9(6) . . ?
C49A C2 C3 112.0(8) . . ?
C49A C2 C50A 107.2(10) . . ?
C56 C2 C3 110.2(10) . . ?
C56 C2 C49A 110.5(12) . . ?
C56 C2 C50A 104.0(10) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 C47 118.2(4) . . ?
C47 C3 C2 121.4(4) . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.7(4) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 125.0(4) . . ?
C20 C5 C4 115.9(4) . . ?
C20 C5 C6 116.7(3) . . ?
N55 C6 C5 116.5(4) . . ?
C21 C6 N55 120.0(4) . . ?
C21 C6 C5 122.5(4) . . ?
N2 C7 C8 109.9(3) . . ?
N2 C7 C43 130.1(4) . . ?
C43 C7 C8 119.9(4) . . ?
C7 C8 C42 106.4(3) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 C42 134.1(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C44 117.5(4) . . ?
C9 C10 C53 122.5(4) . . ?
C44 C10 C53 120.1(4) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C53 C11 H11A 109.5 . . ?
C53 C11 H11B 109.5 . . ?
C53 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C12 C13 C14 109.7(4) . . ?
C12 C13 C51 109.7(4) . . ?
C12 C13 C52 109.0(5) . . ?
C51 C13 C14 111.8(4) . . ?
C51 C13 C52 107.0(4) . . ?
C52 C13 C14 109.5(4) . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 C19 118.2(4) . . ?
C19 C14 C13 118.9(4) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 C48 133.2(3) . . ?
C17 C16 C48 106.6(3) . . ?
N3 C17 C16 109.4(3) . . ?
C18 C17 N3 130.2(3) . . ?
C18 C17 C16 120.3(4) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(3) . . ?
C19 C18 H18 120.8 . . ?
C14 C19 H19 118.6 . . ?
C18 C19 C14 122.8(4) . . ?
C18 C19 H19 118.6 . . ?
N3 C20 C5 124.9(3) . . ?
N3 C20 C48 111.8(3) . . ?
C5 C20 C48 123.1(3) . . ?
C6 C21 H21 119.7 . . ?
C6 C21 C22 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
N55 C24 C23 120.2(4) . . ?
N55 C24 C35 117.7(4) . . ?
C23 C24 C35 122.2(4) . . ?
C26 C25 C32 115.6(4) . . ?
C26 C25 B1 125.5(3) . . ?
C32 C25 B1 118.9(4) . . ?
C25 C26 C27 125.5(4) . . ?
C28 C26 C25 120.9(4) . . ?
C28 C26 C27 113.6(4) . . ?
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 H28 118.7 . . ?
C29 C28 C26 122.7(5) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 121.7(5) . . ?
C31 C29 C28 117.3(4) . . ?
C31 C29 C30 121.0(5) . . ?
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 H31 118.7 . . ?
C29 C31 C32 122.6(4) . . ?
C32 C31 H31 118.7 . . ?
C25 C32 C33 123.9(4) . . ?
C31 C32 C25 120.8(4) . . ?
C31 C32 C33 115.3(4) . . ?
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 . . ?
N2 C34 C42 110.7(4) . . ?
C35 C34 N2 127.0(4) . . ?
C35 C34 C42 122.0(4) . . ?
C34 C35 C24 119.2(4) . . ?
C34 C35 C36 116.6(4) . . ?
C36 C35 C24 124.2(4) . . ?
C35 C36 H36 118.1 . . ?
C35 C36 C37 123.9(4) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C54 119.7(4) . . ?
C41 C37 C36 117.5(4) . . ?
C41 C37 C54 122.8(4) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C54 C38 H38A 109.5 . . ?
C54 C38 H38B 109.5 . . ?
C54 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C54 C39 H39A 109.5 . . ?
C54 C39 H39B 109.5 . . ?
C54 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C54 C40 H40A 109.5 . . ?
C54 C40 H40B 109.5 . . ?
C54 C40 H40C 109.5 . . ?
C37 C41 H41 119.4 . . ?
C37 C41 C42 121.3(4) . . ?
C42 C41 H41 119.4 . . ?
C34 C42 C8 105.6(3) . . ?
C41 C42 C8 135.8(4) . . ?
C41 C42 C34 118.6(4) . . ?
C7 C43 H43 121.1 . . ?
C44 C43 C7 117.9(4) . . ?
C44 C43 H43 121.1 . . ?
C10 C44 H44 117.9 . . ?
C43 C44 C10 124.2(4) . . ?
C43 C44 H44 117.9 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C53 C45 H45A 109.5 . . ?
C53 C45 H45B 109.5 . . ?
C53 C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C53 C46 H46A 109.5 . . ?
C53 C46 H46B 109.5 . . ?
C53 C46 H46C 109.5 . . ?
C3 C47 H47 119.7 . . ?
C3 C47 C48 120.6(4) . . ?
C48 C47 H47 119.7 . . ?
C20 C48 C16 105.4(3) . . ?
C47 C48 C16 136.9(4) . . ?
C47 C48 C20 117.7(4) . . ?
C2 C49 H49A 109.5 . . ?
C2 C49 H49B 109.5 . . ?
C2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 C50 H50A 109.5 . . ?
C2 C50 H50B 109.5 . . ?
C2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C13 C51 H51A 109.5 . . ?
C13 C51 H51B 109.5 . . ?
C13 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C13 C52 H52A 109.5 . . ?
C13 C52 H52B 109.5 . . ?
C13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C10 C53 C46 109.2(4) . . ?
C11 C53 C10 112.5(4) . . ?
C11 C53 C45 107.1(4) . . ?
C11 C53 C46 108.1(4) . . ?
C45 C53 C10 109.1(4) . . ?
C45 C53 C46 110.9(4) . . ?
C38 C54 C37 108.4(4) . . ?
C39 C54 C37 110.7(5) . . ?
C39 C54 C38 108.8(6) . . ?
C39 C54 C40 108.4(6) . . ?
C40 C54 C37 111.2(5) . . ?
C40 C54 C38 109.2(6) . . ?
N2 B1 N3 113.0(3) . . ?
N2 B1 N55 107.0(3) . . ?
N2 B1 C25 111.6(3) . . ?
N3 B1 N55 99.3(3) . . ?
N3 B1 C25 115.8(3) . . ?
C25 B1 N55 109.1(3) . . ?
C2 C49A H49D 109.5 . . ?
C2 C49A H49E 109.5 . . ?
C2 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C2 C50A H50D 109.5 . . ?
C2 C50A H50E 109.5 . . ?
C2 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C2 C56 H56A 109.5 . . ?
C2 C56 H56B 109.5 . . ?
C2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H1AA C1A H1AB 108.5 . . ?
C1B C1A H1AA 110.2 . . ?
C1B C1A H1AB 110.2 . . ?
C1B C1A C1F 107.6(10) . . ?
C1F C1A H1AA 110.2 . . ?
C1F C1A H1AB 110.2 . . ?
C1A C1B H1BA 113.2 . . ?
C1A C1B H1BB 113.2 . . ?
C1A C1B C1C 92.4(11) . . ?
H1BA C1B H1BB 110.6 . . ?
C1C C1B H1BA 113.2 . . ?
C1C C1B H1BB 113.2 . . ?
C1B C1C H1CA 109.0 . . ?
C1B C1C H1CB 109.0 . . ?
H1CA C1C H1CB 107.8 . . ?
C1D C1C C1B 113.1(13) . . ?
C1D C1C H1CA 109.0 . . ?
C1D C1C H1CB 109.0 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D C1E 110.7(14) . . ?
H1DA C1D H1DB 108.1 . . ?
C1E C1D H1DA 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
C1D C1E H1EA 112.9 . . ?
C1D C1E H1EB 112.9 . . ?
C1D C1E C1F 94.2(11) . . ?
H1EA C1E H1EB 110.3 . . ?
C1F C1E H1EA 112.9 . . ?
C1F C1E H1EB 112.9 . . ?
C1A C1F H1FA 104.8 . . ?
C1A C1F H1FB 104.8 . . ?
C1E C1F C1A 130.0(10) . . ?
C1E C1F H1FA 104.8 . . ?
C1E C1F H1FB 104.8 . . ?
H1FA C1F H1FB 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C7 C8 C9 -178.3(3) . . . . ?
N2 C7 C8 C42 1.9(4) . . . . ?
N2 C7 C43 C44 177.7(4) . . . . ?
N2 C34 C35 C24 0.5(6) . . . . ?
N2 C34 C35 C36 179.3(4) . . . . ?
N2 C34 C42 C8 -1.0(4) . . . . ?
N2 C34 C42 C41 179.5(3) . . . . ?
N3 C17 C18 C19 -176.5(4) . . . . ?
N3 C20 C48 C16 -2.5(5) . . . . ?
N3 C20 C48 C47 175.9(4) . . . . ?
N55 C6 C21 C22 5.7(6) . . . . ?
N55 C24 C35 C34 -9.0(5) . . . . ?
N55 C24 C35 C36 172.2(4) . . . . ?
C1 C2 C3 C4 173.7(6) . . . . ?
C1 C2 C3 C47 -7.4(7) . . . . ?
C2 C3 C4 C5 173.9(4) . . . . ?
C2 C3 C47 C48 -173.7(4) . . . . ?
C3 C4 C5 C6 159.9(4) . . . . ?
C3 C4 C5 C20 -1.8(6) . . . . ?
C3 C47 C48 C16 178.9(4) . . . . ?
C3 C47 C48 C20 1.2(6) . . . . ?
C4 C3 C47 C48 5.3(6) . . . . ?
C4 C5 C6 N55 -178.1(4) . . . . ?
C4 C5 C6 C21 -9.8(6) . . . . ?
C4 C5 C20 N3 -176.3(4) . . . . ?
C4 C5 C20 C48 8.9(6) . . . . ?
C5 C6 C21 C22 -162.3(4) . . . . ?
C5 C20 C48 C16 172.9(4) . . . . ?
C5 C20 C48 C47 -8.7(6) . . . . ?
C6 N55 C24 C23 10.3(5) . . . . ?
C6 N55 C24 C35 -170.5(3) . . . . ?
C6 N55 B1 N2 176.9(3) . . . . ?
C6 N55 B1 N3 59.2(4) . . . . ?
C6 N55 B1 C25 -62.3(4) . . . . ?
C6 C5 C20 N3 20.4(6) . . . . ?
C6 C5 C20 C48 -154.4(4) . . . . ?
C6 C21 C22 C23 3.2(6) . . . . ?
C7 N2 C34 C35 -172.0(4) . . . . ?
C7 N2 C34 C42 2.2(4) . . . . ?
C7 N2 B1 N3 -77.9(5) . . . . ?
C7 N2 B1 N55 173.9(3) . . . . ?
C7 N2 B1 C25 54.7(5) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C7 C8 C42 C34 -0.5(4) . . . . ?
C7 C8 C42 C41 178.9(4) . . . . ?
C7 C43 C44 C10 -0.2(6) . . . . ?
C8 C7 C43 C44 -0.2(5) . . . . ?
C8 C9 C10 C44 -0.8(6) . . . . ?
C8 C9 C10 C53 179.0(4) . . . . ?
C9 C8 C42 C34 179.7(4) . . . . ?
C9 C8 C42 C41 -0.9(8) . . . . ?
C9 C10 C44 C43 0.7(6) . . . . ?
C9 C10 C53 C11 2.0(6) . . . . ?
C9 C10 C53 C45 -116.6(5) . . . . ?
C9 C10 C53 C46 122.0(5) . . . . ?
C12 C13 C14 C15 -113.8(5) . . . . ?
C12 C13 C14 C19 68.4(6) . . . . ?
C13 C14 C15 C16 -177.2(4) . . . . ?
C13 C14 C19 C18 177.4(4) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C14 C15 C16 C48 175.1(4) . . . . ?
C15 C14 C19 C18 -0.5(6) . . . . ?
C15 C16 C17 N3 177.1(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C48 C20 -174.7(4) . . . . ?
C15 C16 C48 C47 7.4(9) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 N3 C20 C5 -172.4(4) . . . . ?
C17 N3 C20 C48 2.9(4) . . . . ?
C17 N3 B1 N2 31.5(7) . . . . ?
C17 N3 B1 N55 144.5(4) . . . . ?
C17 N3 B1 C25 -98.9(5) . . . . ?
C17 C16 C48 C20 1.0(4) . . . . ?
C17 C16 C48 C47 -176.9(5) . . . . ?
C17 C18 C19 C14 -0.1(6) . . . . ?
C19 C14 C15 C16 0.6(6) . . . . ?
C20 N3 C17 C16 -2.2(4) . . . . ?
C20 N3 C17 C18 175.1(4) . . . . ?
C20 N3 B1 N2 -168.4(3) . . . . ?
C20 N3 B1 N55 -55.4(4) . . . . ?
C20 N3 B1 C25 61.1(5) . . . . ?
C20 C5 C6 N55 -16.5(5) . . . . ?
C20 C5 C6 C21 151.8(4) . . . . ?
C21 C22 C23 C24 -5.4(6) . . . . ?
C22 C23 C24 N55 -1.5(6) . . . . ?
C22 C23 C24 C35 179.4(4) . . . . ?
C23 C24 C35 C34 170.1(4) . . . . ?
C23 C24 C35 C36 -8.6(6) . . . . ?
C24 N55 C6 C5 156.2(3) . . . . ?
C24 N55 C6 C21 -12.4(5) . . . . ?
C24 N55 B1 N2 -4.7(5) . . . . ?
C24 N55 B1 N3 -122.4(4) . . . . ?
C24 N55 B1 C25 116.1(4) . . . . ?
C24 C35 C36 C37 176.3(4) . . . . ?
C25 C26 C28 C29 -2.1(6) . . . . ?
C26 C25 C32 C31 -3.0(6) . . . . ?
C26 C25 C32 C33 176.5(4) . . . . ?
C26 C25 B1 N2 -112.1(4) . . . . ?
C26 C25 B1 N3 19.0(6) . . . . ?
C26 C25 B1 N55 129.9(4) . . . . ?
C26 C28 C29 C30 179.5(4) . . . . ?
C26 C28 C29 C31 -0.4(7) . . . . ?
C27 C26 C28 C29 176.1(4) . . . . ?
C28 C29 C31 C32 1.2(7) . . . . ?
C29 C31 C32 C25 0.6(7) . . . . ?
C29 C31 C32 C33 -178.9(4) . . . . ?
C30 C29 C31 C32 -178.7(4) . . . . ?
C32 C25 C26 C27 -174.3(4) . . . . ?
C32 C25 C26 C28 3.7(6) . . . . ?
C32 C25 B1 N2 65.4(5) . . . . ?
C32 C25 B1 N3 -163.5(3) . . . . ?
C32 C25 B1 N55 -52.6(4) . . . . ?
C34 N2 C7 C8 -2.5(4) . . . . ?
C34 N2 C7 C43 179.4(4) . . . . ?
C34 N2 B1 N3 104.2(4) . . . . ?
C34 N2 B1 N55 -4.0(5) . . . . ?
C34 N2 B1 C25 -123.2(4) . . . . ?
C34 C35 C36 C37 -2.5(6) . . . . ?
C35 C34 C42 C8 173.5(4) . . . . ?
C35 C34 C42 C41 -6.0(6) . . . . ?
C35 C36 C37 C41 -0.5(7) . . . . ?
C35 C36 C37 C54 177.4(4) . . . . ?
C36 C37 C41 C42 0.4(7) . . . . ?
C36 C37 C54 C38 -71.0(6) . . . . ?
C36 C37 C54 C39 48.3(7) . . . . ?
C36 C37 C54 C40 169.0(6) . . . . ?
C37 C41 C42 C8 -176.6(4) . . . . ?
C37 C41 C42 C34 2.7(6) . . . . ?
C41 C37 C54 C38 106.8(6) . . . . ?
C41 C37 C54 C39 -133.8(6) . . . . ?
C41 C37 C54 C40 -13.2(8) . . . . ?
C42 C8 C9 C10 -179.7(4) . . . . ?
C42 C34 C35 C24 -173.1(3) . . . . ?
C42 C34 C35 C36 5.8(6) . . . . ?
C43 C7 C8 C9 0.0(5) . . . . ?
C43 C7 C8 C42 -179.8(3) . . . . ?
C44 C10 C53 C11 -178.2(4) . . . . ?
C44 C10 C53 C45 63.2(6) . . . . ?
C44 C10 C53 C46 -58.2(5) . . . . ?
C47 C3 C4 C5 -5.1(6) . . . . ?
C48 C16 C17 N3 0.7(4) . . . . ?
C48 C16 C17 C18 -176.9(4) . . . . ?
C49 C2 C3 C4 52.8(8) . . . . ?
C49 C2 C3 C47 -128.3(7) . . . . ?
C50 C2 C3 C4 -73.5(8) . . . . ?
C50 C2 C3 C47 105.5(8) . . . . ?
C51 C13 C14 C15 8.2(7) . . . . ?
C51 C13 C14 C19 -169.6(5) . . . . ?
C52 C13 C14 C15 126.6(5) . . . . ?
C52 C13 C14 C19 -51.2(5) . . . . ?
C53 C10 C44 C43 -179.1(4) . . . . ?
C54 C37 C41 C42 -177.5(4) . . . . ?
B1 N2 C7 C8 179.4(4) . . . . ?
B1 N2 C7 C43 1.3(6) . . . . ?
B1 N2 C34 C35 6.3(6) . . . . ?
B1 N2 C34 C42 -179.5(3) . . . . ?
B1 N3 C17 C16 158.7(4) . . . . ?
B1 N3 C17 C18 -24.1(8) . . . . ?
B1 N3 C20 C5 21.5(5) . . . . ?
B1 N3 C20 C48 -163.2(3) . . . . ?
B1 N55 C6 C5 -25.2(5) . . . . ?
B1 N55 C6 C21 166.1(4) . . . . ?
B1 N55 C24 C23 -168.0(4) . . . . ?
B1 N55 C24 C35 11.1(5) . . . . ?
B1 C25 C26 C27 3.2(6) . . . . ?
B1 C25 C26 C28 -178.7(4) . . . . ?
B1 C25 C32 C31 179.3(4) . . . . ?
B1 C25 C32 C33 -1.3(6) . . . . ?
C49A C2 C3 C4 135.8(10) . . . . ?
C49A C2 C3 C47 -45.3(11) . . . . ?
C50A C2 C3 C4 14.9(8) . . . . ?
C50A C2 C3 C47 -166.2(7) . . . . ?
C56 C2 C3 C4 -100.7(10) . . . . ?
C56 C2 C3 C47 78.3(10) . . . . ?
C1A C1B C1C C1D 78.1(14) . . . . ?
C1B C1A C1F C1E 55.9(17) . . . . ?
C1B C1C C1D C1E -85.4(17) . . . . ?
C1C C1D C1E C1F 52.9(16) . . . . ?
C1D C1E C1F C1A -46.6(16) . . . . ?
C1F C1A C1B C1C -53.2(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.167 0.208 0.358 7.3 0.3 ?
2 0.167 0.292 0.858 7.3 0.3 ?
3 0.181 0.661 0.333 9.2 0.5 ?
4 0.181 0.839 0.833 9.2 0.5 ?
5 0.238 0.065 0.312 21.6 0.1 ?
6 0.238 0.435 0.812 21.6 0.1 ?
7 0.262 0.065 0.688 21.6 0.1 ?
8 0.250 0.136 0.500 20.0 0.6 ?
9 0.250 0.364 0.000 20.0 0.6 ?
10 0.262 0.435 0.188 21.6 0.1 ?
11 0.319 0.661 0.667 9.2 0.5 ?
12 0.319 0.839 0.167 9.2 0.5 ?
13 0.333 0.208 0.642 7.3 0.3 ?
14 0.333 0.292 0.142 7.3 0.3 ?
15 0.667 0.708 0.858 7.3 0.3 ?
16 0.667 0.792 0.358 7.3 0.3 ?
17 0.681 0.161 0.833 9.2 0.5 ?
18 0.681 0.339 0.333 9.2 0.5 ?
19 0.738 -0.065 0.312 21.6 0.1 ?
20 0.738 0.565 0.812 21.6 0.1 ?
21 0.762 0.565 0.188 21.6 0.1 ?
22 0.750 0.636 0.000 20.0 0.6 ?
23 0.750 0.864 0.500 20.0 0.6 ?
24 0.762 0.935 0.688 21.6 0.1 ?
25 0.819 0.161 0.167 9.2 0.5 ?
26 0.819 0.339 0.667 9.2 0.5 ?
27 0.833 0.708 0.142 7.3 0.3 ?
28 0.833 0.792 0.642 7.3 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_NBNN-1f
_database_code_depnum_ccdc_archive 'CCDC 2128995'
loop_
_audit_author_name
_audit_author_address
'Long Jiang'
;Northwestern Polytechnical Universitu
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_NBNN-1f             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.16 eA-3  
RESPONSE:  This is attributed to unmodelled \ relatively small twin 
components.
;
# end Validation Reply Form
_audit_creation_date             2021-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H52 B N3, C5 H10'
_chemical_formula_sum            'C56 H62 B N3'
_chemical_formula_weight         787.89
_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'

_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                   11.0795(12)
_cell_length_b                   14.2380(16)
_cell_length_c                   15.3074(17)
_cell_angle_alpha                83.621(2)
_cell_angle_beta                 78.486(2)
_cell_angle_gamma                77.897(2)
_cell_volume                     2307.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.660
_diffrn_reflns_theta_min         1.361
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5314
_reflns_number_total             10109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

 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       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         10109
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.133
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3532
_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
 C2-C4
 1.5 with sigma of 0.02
 C5-C4
 1.5 with sigma of 0.02
 C1-C5
 1.5 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C3-C1
 1.5 with sigma of 0.02
 C1-C2
 2.5 with sigma of 0.02
 C3-C4
 2.5 with sigma of 0.02
 C3-C5
 2.5 with sigma of 0.02
 C5-C2
 2.5 with sigma of 0.02
 C4-C2
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C01J) \\sim Ueq, Uanis(C01I) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00H(H00H), C00I(H00I), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C015(H015), C017(H017), C01B(H01M)
4.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01C(H01N,H01O,H01P), C01D(H01Q,H01R,H01S), C01E(H01T,H01U,H01V),
 C01F(H01W,H01X,H01Y), C01G(H01Z,H,HA), C01H(H01,HB,HC), C01I(H1,HD,HE),
 C01J(H2,HF,HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N001 N 0.5144(2) 0.57292(19) 0.33695(17) 0.0354(6) Uani 1 1 d . . . . .
N002 N 0.3124(2) 0.54248(19) 0.43514(18) 0.0370(6) Uani 1 1 d . . . . .
N003 N 0.4425(2) 0.6501(2) 0.47776(18) 0.0391(7) Uani 1 1 d . . . . .
C004 C 0.6280(3) 0.6027(2) 0.3010(2) 0.0359(7) Uani 1 1 d . . . . .
C005 C 0.6833(3) 0.5541(2) 0.2223(2) 0.0369(7) Uani 1 1 d . . . . .
C006 C 0.5972(3) 0.4954(2) 0.2080(2) 0.0384(8) Uani 1 1 d . . . . .
C007 C 0.4978(3) 0.5098(2) 0.2817(2) 0.0390(8) Uani 1 1 d . . . . .
C008 C 0.3190(3) 0.7116(2) 0.3463(2) 0.0384(8) Uani 1 1 d . . . . .
C009 C 0.8019(3) 0.5651(2) 0.1760(2) 0.0415(8) Uani 1 1 d . . . . .
H009 H 0.837847 0.532725 0.124765 0.050 Uiso 1 1 calc R U . . .
C00A C 0.5264(3) 0.7113(2) 0.4774(2) 0.0372(8) Uani 1 1 d . . . . .
C00B C 0.6860(3) 0.6688(2) 0.3329(2) 0.0365(7) Uani 1 1 d . . . . .
C00C C 0.6328(3) 0.7246(2) 0.4134(2) 0.0367(8) Uani 1 1 d . . . . .
C00D C 0.8657(3) 0.6249(2) 0.2069(2) 0.0406(8) Uani 1 1 d . . . . .
C00E C 0.3963(3) 0.4632(2) 0.2959(2) 0.0396(8) Uani 1 1 d . . . . .
C00F C 0.3518(3) 0.6656(3) 0.5536(2) 0.0397(8) Uani 1 1 d . . . . .
C00G C 0.3746(3) 0.7327(2) 0.6047(2) 0.0407(8) Uani 1 1 d . . . . .
C00H C 0.8052(3) 0.6748(2) 0.2829(2) 0.0401(8) Uani 1 1 d . . . . .
H00H H 0.848536 0.715712 0.301845 0.048 Uiso 1 1 calc R U . . .
C00I C 0.5896(3) 0.4361(2) 0.1448(2) 0.0445(8) Uani 1 1 d . . . . .
H00I H 0.653908 0.426024 0.095438 0.053 Uiso 1 1 calc R U . . .
C00J C 0.3073(3) 0.4732(2) 0.3813(2) 0.0378(8) Uani 1 1 d . . . . .
C00K C 0.2465(3) 0.6223(3) 0.5743(2) 0.0434(8) Uani 1 1 d . . . . .
C00L C 1.0007(3) 0.6356(3) 0.1638(2) 0.0481(9) Uani 1 1 d . . . . .
C00M C 0.2345(3) 0.5505(2) 0.5179(2) 0.0399(8) Uani 1 1 d . . . . .
C00N C 0.4890(3) 0.7620(3) 0.5563(2) 0.0409(8) Uani 1 1 d . . . . .
C00O C 0.6927(3) 0.7959(3) 0.4333(2) 0.0451(9) Uani 1 1 d . . . . .
H00O H 0.761208 0.809932 0.391571 0.054 Uiso 1 1 calc R U . . .
C00P C 0.4871(3) 0.3909(2) 0.1533(2) 0.0463(9) Uani 1 1 d . . . . .
C00Q C 0.3932(3) 0.4046(2) 0.2316(2) 0.0462(9) Uani 1 1 d . . . . .
H00Q H 0.326599 0.372260 0.239385 0.055 Uiso 1 1 calc R U . . .
C00R C 0.5571(3) 0.8274(3) 0.5724(2) 0.0464(9) Uani 1 1 d . . . . .
H00R H 0.534774 0.858084 0.625456 0.056 Uiso 1 1 calc R U . . .
C00S C 0.6587(3) 0.8468(3) 0.5090(2) 0.0478(9) Uani 1 1 d . . . . .
C00T C 0.1502(3) 0.4888(3) 0.5447(3) 0.0477(9) Uani 1 1 d . . . . .
H00T H 0.097139 0.494144 0.600034 0.057 Uiso 1 1 calc R U . . .
C00U C 0.2223(3) 0.4116(3) 0.4090(3) 0.0475(9) Uani 1 1 d . . . . .
H00U H 0.218672 0.364857 0.372234 0.057 Uiso 1 1 calc R U . . .
C00V C 0.0717(4) 0.7637(3) 0.7791(2) 0.0528(10) Uani 1 1 d . . . . .
C00W C 0.1750(3) 0.7239(3) 0.7019(2) 0.0478(9) Uani 1 1 d . . . . .
C00X C 0.2851(3) 0.7622(3) 0.6790(2) 0.0475(9) Uani 1 1 d . . . . .
H00X H 0.298142 0.807569 0.713639 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.1589(3) 0.6539(3) 0.6497(2) 0.0480(9) Uani 1 1 d . . . . .
H00Y H 0.087026 0.627418 0.665823 0.058 Uiso 1 1 calc R U . . .
C00Z C 0.1442(3) 0.4197(3) 0.4904(3) 0.0499(9) Uani 1 1 d . . . . .
H00Z H 0.087329 0.378652 0.508943 0.060 Uiso 1 1 calc R U . . .
C010 C 0.4721(4) 0.3269(3) 0.0836(3) 0.0574(10) Uani 1 1 d . . . . .
C011 C 0.1826(4) 0.8702(3) 0.2550(3) 0.0668(12) Uani 1 1 d . . . . .
H011 H 0.137715 0.921994 0.224971 0.080 Uiso 1 1 calc R U . . .
C012 C 0.2045(4) 0.7666(3) 0.3870(3) 0.0640(11) Uani 1 1 d . . . . .
H012 H 0.171420 0.750318 0.446186 0.077 Uiso 1 1 calc R U . . .
C013 C 0.7359(4) 0.9212(3) 0.5222(3) 0.0625(12) Uani 1 1 d . . . . .
C014 C 1.0485(4) 0.5799(3) 0.0799(3) 0.0669(12) Uani 1 1 d . . . . .
H01A H 1.042727 0.513430 0.094583 0.100 Uiso 1 1 calc R U . . .
H01B H 1.134349 0.584622 0.057008 0.100 Uiso 1 1 calc R U . . .
H01C H 0.998297 0.606538 0.035414 0.100 Uiso 1 1 calc R U . . .
C015 C 0.1397(4) 0.8442(3) 0.3414(3) 0.0722(13) Uani 1 1 d . . . . .
H015 H 0.065010 0.879243 0.370849 0.087 Uiso 1 1 calc R U . . .
B016 B 0.3999(3) 0.6229(3) 0.3977(2) 0.0371(9) Uani 1 1 d . . . . .
C017 C 0.3588(4) 0.7421(3) 0.2579(3) 0.0676(12) Uani 1 1 d . . . . .
H017 H 0.433882 0.709014 0.227126 0.081 Uiso 1 1 calc R U . . .
C018 C 1.0069(4) 0.7407(3) 0.1370(3) 0.0772(14) Uani 1 1 d . . . . .
H01D H 0.953869 0.765210 0.093844 0.116 Uiso 1 1 calc R U . . .
H01E H 1.091831 0.746127 0.111489 0.116 Uiso 1 1 calc R U . . .
H01F H 0.978870 0.777202 0.188870 0.116 Uiso 1 1 calc R U . . .
C019 C 0.0258(5) 0.8705(3) 0.7572(3) 0.0770(14) Uani 1 1 d . . . . .
H01G H 0.092825 0.904545 0.754485 0.115 Uiso 1 1 calc R U . . .
H01H H -0.043258 0.894910 0.802763 0.115 Uiso 1 1 calc R U . . .
H01I H -0.001158 0.879586 0.700493 0.115 Uiso 1 1 calc R U . . .
C01A C 0.3472(4) 0.3662(4) 0.0508(3) 0.0789(14) Uani 1 1 d . . . . .
H01J H 0.278478 0.361057 0.099260 0.118 Uiso 1 1 calc R U . . .
H01K H 0.341667 0.329568 0.003191 0.118 Uiso 1 1 calc R U . . .
H01L H 0.343467 0.432567 0.029367 0.118 Uiso 1 1 calc R U . . .
C01B C 0.2918(5) 0.8196(3) 0.2132(3) 0.0851(16) Uani 1 1 d . . . . .
H01M H 0.322563 0.836851 0.153820 0.102 Uiso 1 1 calc R U . . .
C01C C 1.0882(4) 0.5958(4) 0.2311(3) 0.0807(15) Uani 1 1 d . . . . .
H01N H 1.058975 0.629298 0.284740 0.121 Uiso 1 1 calc R U . . .
H01O H 1.171792 0.604983 0.205581 0.121 Uiso 1 1 calc R U . . .
H01P H 1.088626 0.528360 0.245107 0.121 Uiso 1 1 calc R U . . .
C01D C 0.7626(5) 0.9858(3) 0.4383(4) 0.0814(14) Uani 1 1 d . . . . .
H01Q H 0.816016 0.948221 0.392019 0.122 Uiso 1 1 calc R U . . .
H01R H 0.803625 1.034784 0.450278 0.122 Uiso 1 1 calc R U . . .
H01S H 0.685120 1.015447 0.419136 0.122 Uiso 1 1 calc R U . . .
C01E C 0.1267(5) 0.7502(4) 0.8657(3) 0.0966(19) Uani 1 1 d . . . . .
H01T H 0.139581 0.683327 0.886466 0.145 Uiso 1 1 calc R U . . .
H01U H 0.069216 0.787275 0.910621 0.145 Uiso 1 1 calc R U . . .
H01V H 0.205342 0.771569 0.853894 0.145 Uiso 1 1 calc R U . . .
C01F C 0.5768(5) 0.3257(4) 0.0008(3) 0.0881(17) Uani 1 1 d . . . . .
H01W H 0.580521 0.390559 -0.022782 0.132 Uiso 1 1 calc R U . . .
H01X H 0.559446 0.290511 -0.043744 0.132 Uiso 1 1 calc R U . . .
H01Y H 0.655719 0.295236 0.017305 0.132 Uiso 1 1 calc R U . . .
C01G C 0.4724(6) 0.2250(3) 0.1260(4) 0.0946(17) Uani 1 1 d . . . . .
H01Z H 0.549434 0.201033 0.147746 0.142 Uiso 1 1 calc R U . . .
H H 0.465042 0.184178 0.082282 0.142 Uiso 1 1 calc R U . . .
HA H 0.402841 0.225605 0.174887 0.142 Uiso 1 1 calc R U . . .
C01H C -0.0417(5) 0.7153(4) 0.7947(4) 0.0954(18) Uani 1 1 d . . . . .
H01 H -0.074604 0.721456 0.740417 0.143 Uiso 1 1 calc R U . . .
HB H -0.105102 0.745725 0.840824 0.143 Uiso 1 1 calc R U . . .
HC H -0.017017 0.648384 0.812587 0.143 Uiso 1 1 calc R U . . .
C01I C 0.8625(5) 0.8645(4) 0.5439(4) 0.105(2) Uani 1 1 d . U . . .
H1 H 0.847883 0.825464 0.598855 0.158 Uiso 1 1 calc R U . . .
HD H 0.914203 0.908861 0.550049 0.158 Uiso 1 1 calc R U . . .
HE H 0.904107 0.824041 0.496451 0.158 Uiso 1 1 calc R U . . .
C01J C 0.6677(7) 0.9848(5) 0.5971(5) 0.142(3) Uani 1 1 d . U . . .
H2 H 0.585742 1.014625 0.585623 0.213 Uiso 1 1 calc R U . . .
HF H 0.714441 1.033620 0.600154 0.213 Uiso 1 1 calc R U . . .
HG H 0.659858 0.946345 0.652816 0.213 Uiso 1 1 calc R U . . .
C1 C 0.6215(11) 0.8784(8) 0.0933(7) 0.200(4) Uiso 1 1 d D . . . .
H1A H 0.666291 0.812287 0.097642 0.240 Uiso 1 1 calc R U . . .
H1B H 0.544250 0.880079 0.071958 0.240 Uiso 1 1 calc R U . . .
C2 C 0.6948(13) 0.9734(9) 0.1935(8) 0.221(5) Uiso 1 1 d D . . . .
H2A H 0.751165 0.933674 0.229880 0.265 Uiso 1 1 calc R U . . .
H2B H 0.661153 1.034289 0.220210 0.265 Uiso 1 1 calc R U . . .
C3 C 0.5937(13) 0.9250(9) 0.1875(8) 0.260(6) Uiso 1 1 d D . . . .
H3A H 0.514772 0.970890 0.193485 0.312 Uiso 1 1 calc R U . . .
H3B H 0.586638 0.875014 0.235747 0.312 Uiso 1 1 calc R U . . .
C4 C 0.7660(17) 0.9904(13) 0.0963(11) 0.359(10) Uiso 1 1 d D . . . .
H4A H 0.854027 0.960988 0.091954 0.431 Uiso 1 1 calc R U . . .
H4B H 0.759845 1.058961 0.080569 0.431 Uiso 1 1 calc R U . . .
C5 C 0.7051(18) 0.9442(13) 0.0298(9) 0.359(10) Uiso 1 1 d D . . . .
H5A H 0.654310 0.993680 -0.003459 0.431 Uiso 1 1 calc R U . . .
H5B H 0.769353 0.906325 -0.011950 0.431 Uiso 1 1 calc R U . . .


_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
N001 C004 1.400(4) . ?
N001 C007 1.362(4) . ?
N001 B016 1.509(4) . ?
N002 C00J 1.371(4) . ?
N002 C00M 1.385(4) . ?
N002 B016 1.636(5) . ?
N003 C00A 1.400(4) . ?
N003 C00F 1.380(4) . ?
N003 B016 1.513(5) . ?
C004 C005 1.421(4) . ?
C004 C00B 1.421(4) . ?
C005 C006 1.454(5) . ?
C005 C009 1.393(4) . ?
C006 C007 1.411(4) . ?
C006 C00I 1.379(5) . ?
C007 C00E 1.391(5) . ?
C008 C012 1.410(5) . ?
C008 B016 1.613(5) . ?
C008 C017 1.387(5) . ?
C009 H009 0.9300 . ?
C009 C00D 1.387(5) . ?
C00A C00C 1.405(4) . ?
C00A C00N 1.421(5) . ?
C00B C00C 1.493(4) . ?
C00B C00H 1.402(4) . ?
C00C C00O 1.413(4) . ?
C00D C00H 1.407(4) . ?
C00D C00L 1.541(5) . ?
C00E C00J 1.473(5) . ?
C00E C00Q 1.369(5) . ?
C00F C00G 1.391(5) . ?
C00F C00K 1.399(5) . ?
C00G C00N 1.451(5) . ?
C00G C00X 1.391(5) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00P 1.396(5) . ?
C00J C00U 1.393(4) . ?
C00K C00M 1.450(5) . ?
C00K C00Y 1.400(5) . ?
C00L C014 1.529(5) . ?
C00L C018 1.519(6) . ?
C00L C01C 1.538(6) . ?
C00M C00T 1.387(5) . ?
C00N C00R 1.384(5) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.381(5) . ?
C00P C00Q 1.423(5) . ?
C00P C010 1.533(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.386(5) . ?
C00S C013 1.547(5) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.377(5) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.369(5) . ?
C00V C00W 1.537(5) . ?
C00V C019 1.522(6) . ?
C00V C01E 1.542(6) . ?
C00V C01H 1.522(6) . ?
C00W C00X 1.405(5) . ?
C00W C00Y 1.405(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 C01A 1.540(6) . ?
C010 C01F 1.536(6) . ?
C010 C01G 1.521(7) . ?
C011 H011 0.9300 . ?
C011 C015 1.350(6) . ?
C011 C01B 1.349(6) . ?
C012 H012 0.9300 . ?
C012 C015 1.386(6) . ?
C013 C01D 1.512(7) . ?
C013 C01I 1.543(7) . ?
C013 C01J 1.517(7) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.389(6) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C019 H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01A H01L 0.9600 . ?
C01B H01M 0.9300 . ?
C01C H01N 0.9600 . ?
C01C H01O 0.9600 . ?
C01C H01P 0.9600 . ?
C01D H01Q 0.9600 . ?
C01D H01R 0.9600 . ?
C01D H01S 0.9600 . ?
C01E H01T 0.9600 . ?
C01E H01U 0.9600 . ?
C01E H01V 0.9600 . ?
C01F H01W 0.9600 . ?
C01F H01X 0.9600 . ?
C01F H01Y 0.9600 . ?
C01G H01Z 0.9600 . ?
C01G H 0.9600 . ?
C01G HA 0.9600 . ?
C01H H01 0.9600 . ?
C01H HB 0.9600 . ?
C01H HC 0.9600 . ?
C01I H1 0.9600 . ?
C01I HD 0.9600 . ?
C01I HE 0.9600 . ?
C01J H2 0.9600 . ?
C01J HF 0.9600 . ?
C01J HG 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.602(11) . ?
C1 C5 1.574(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.455(12) . ?
C2 C4 1.557(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.592(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
C004 N001 B016 130.0(3) . . ?
C007 N001 C004 107.7(2) . . ?
C007 N001 B016 117.8(3) . . ?
C00J N002 C00M 120.1(3) . . ?
C00J N002 B016 120.0(3) . . ?
C00M N002 B016 119.6(3) . . ?
C00A N003 B016 127.1(3) . . ?
C00F N003 C00A 106.9(3) . . ?
C00F N003 B016 116.1(3) . . ?
N001 C004 C005 108.4(3) . . ?
N001 C004 C00B 129.4(3) . . ?
C00B C004 C005 122.2(3) . . ?
C004 C005 C006 107.4(3) . . ?
C009 C005 C004 120.7(3) . . ?
C009 C005 C006 131.8(3) . . ?
C007 C006 C005 104.3(3) . . ?
C00I C006 C005 137.6(3) . . ?
C00I C006 C007 118.0(3) . . ?
N001 C007 C006 112.1(3) . . ?
N001 C007 C00E 124.8(3) . . ?
C00E C007 C006 123.1(3) . . ?
C012 C008 B016 123.6(3) . . ?
C017 C008 C012 114.0(3) . . ?
C017 C008 B016 122.4(3) . . ?
C005 C009 H009 120.3 . . ?
C00D C009 C005 119.4(3) . . ?
C00D C009 H009 120.3 . . ?
N003 C00A C00C 129.1(3) . . ?
N003 C00A C00N 108.8(3) . . ?
C00C C00A C00N 122.1(3) . . ?
C004 C00B C00C 125.5(3) . . ?
C00H C00B C004 113.2(3) . . ?
C00H C00B C00C 121.3(3) . . ?
C00A C00C C00B 126.1(3) . . ?
C00A C00C C00O 113.5(3) . . ?
C00O C00C C00B 120.4(3) . . ?
C009 C00D C00H 118.0(3) . . ?
C009 C00D C00L 122.8(3) . . ?
C00H C00D C00L 119.2(3) . . ?
C007 C00E C00J 118.3(3) . . ?
C00Q C00E C007 116.6(3) . . ?
C00Q C00E C00J 124.8(3) . . ?
N003 C00F C00G 112.0(3) . . ?
N003 C00F C00K 123.8(3) . . ?
C00G C00F C00K 124.1(3) . . ?
C00F C00G C00N 105.3(3) . . ?
C00F C00G C00X 118.5(3) . . ?
C00X C00G C00N 135.8(3) . . ?
C00B C00H C00D 126.4(3) . . ?
C00B C00H H00H 116.8 . . ?
C00D C00H H00H 116.8 . . ?
C006 C00I H00I 119.4 . . ?
C006 C00I C00P 121.3(3) . . ?
C00P C00I H00I 119.4 . . ?
N002 C00J C00E 118.7(3) . . ?
N002 C00J C00U 120.1(3) . . ?
C00U C00J C00E 121.2(3) . . ?
C00F C00K C00M 119.4(3) . . ?
C00Y C00K C00F 115.4(3) . . ?
C00Y C00K C00M 125.2(3) . . ?
C014 C00L C00D 111.7(3) . . ?
C014 C00L C01C 108.2(3) . . ?
C018 C00L C00D 110.7(3) . . ?
C018 C00L C014 107.8(3) . . ?
C018 C00L C01C 109.4(4) . . ?
C01C C00L C00D 109.1(3) . . ?
N002 C00M C00K 118.3(3) . . ?
N002 C00M C00T 119.2(3) . . ?
C00T C00M C00K 122.4(3) . . ?
C00A C00N C00G 106.9(3) . . ?
C00R C00N C00A 120.4(3) . . ?
C00R C00N C00G 132.6(3) . . ?
C00C C00O H00O 117.1 . . ?
C00S C00O C00C 125.9(3) . . ?
C00S C00O H00O 117.1 . . ?
C00I C00P C00Q 117.8(3) . . ?
C00I C00P C010 123.3(3) . . ?
C00Q C00P C010 118.9(3) . . ?
C00E C00Q C00P 123.0(3) . . ?
C00E C00Q H00Q 118.5 . . ?
C00P C00Q H00Q 118.5 . . ?
C00N C00R H00R 120.2 . . ?
C00N C00R C00S 119.6(3) . . ?
C00S C00R H00R 120.2 . . ?
C00O C00S C00R 118.4(3) . . ?
C00O C00S C013 119.8(3) . . ?
C00R C00S C013 121.8(3) . . ?
C00M C00T H00T 119.6 . . ?
C00Z C00T C00M 120.7(3) . . ?
C00Z C00T H00T 119.6 . . ?
C00J C00U H00U 120.0 . . ?
C00Z C00U C00J 120.1(3) . . ?
C00Z C00U H00U 120.0 . . ?
C00W C00V C01E 109.2(3) . . ?
C019 C00V C00W 108.9(3) . . ?
C019 C00V C01E 109.3(4) . . ?
C01H C00V C00W 113.1(3) . . ?
C01H C00V C019 107.3(4) . . ?
C01H C00V C01E 109.0(4) . . ?
C00X C00W C00V 119.7(3) . . ?
C00Y C00W C00V 121.5(3) . . ?
C00Y C00W C00X 118.6(3) . . ?
C00G C00X C00W 120.3(3) . . ?
C00G C00X H00X 119.8 . . ?
C00W C00X H00X 119.8 . . ?
C00K C00Y C00W 122.9(3) . . ?
C00K C00Y H00Y 118.5 . . ?
C00W C00Y H00Y 118.5 . . ?
C00T C00Z H00Z 120.1 . . ?
C00U C00Z C00T 119.7(3) . . ?
C00U C00Z H00Z 120.1 . . ?
C00P C010 C01A 109.7(3) . . ?
C01F C010 C00P 111.9(3) . . ?
C01F C010 C01A 106.7(4) . . ?
C01G C010 C00P 109.0(4) . . ?
C01G C010 C01A 109.4(4) . . ?
C01G C010 C01F 109.9(4) . . ?
C015 C011 H011 120.6 . . ?
C01B C011 H011 120.6 . . ?
C01B C011 C015 118.7(4) . . ?
C008 C012 H012 119.1 . . ?
C015 C012 C008 121.9(4) . . ?
C015 C012 H012 119.1 . . ?
C01D C013 C00S 111.6(3) . . ?
C01D C013 C01I 108.1(4) . . ?
C01D C013 C01J 107.9(4) . . ?
C01I C013 C00S 107.4(4) . . ?
C01J C013 C00S 111.5(4) . . ?
C01J C013 C01I 110.3(5) . . ?
C00L C014 H01A 109.5 . . ?
C00L C014 H01B 109.5 . . ?
C00L C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C011 C015 C012 121.5(4) . . ?
C011 C015 H015 119.3 . . ?
C012 C015 H015 119.3 . . ?
N001 B016 N002 106.7(3) . . ?
N001 B016 N003 107.8(3) . . ?
N001 B016 C008 112.6(3) . . ?
N003 B016 N002 106.6(3) . . ?
N003 B016 C008 114.2(3) . . ?
C008 B016 N002 108.6(3) . . ?
C008 C017 H017 118.4 . . ?
C008 C017 C01B 123.2(4) . . ?
C01B C017 H017 118.4 . . ?
C00L C018 H01D 109.5 . . ?
C00L C018 H01E 109.5 . . ?
C00L C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00V C019 H01G 109.5 . . ?
C00V C019 H01H 109.5 . . ?
C00V C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C010 C01A H01J 109.5 . . ?
C010 C01A H01K 109.5 . . ?
C010 C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C011 C01B C017 120.7(4) . . ?
C011 C01B H01M 119.6 . . ?
C017 C01B H01M 119.6 . . ?
C00L C01C H01N 109.5 . . ?
C00L C01C H01O 109.5 . . ?
C00L C01C H01P 109.5 . . ?
H01N C01C H01O 109.5 . . ?
H01N C01C H01P 109.5 . . ?
H01O C01C H01P 109.5 . . ?
C013 C01D H01Q 109.5 . . ?
C013 C01D H01R 109.5 . . ?
C013 C01D H01S 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
C00V C01E H01T 109.5 . . ?
C00V C01E H01U 109.5 . . ?
C00V C01E H01V 109.5 . . ?
H01T C01E H01U 109.5 . . ?
H01T C01E H01V 109.5 . . ?
H01U C01E H01V 109.5 . . ?
C010 C01F H01W 109.5 . . ?
C010 C01F H01X 109.5 . . ?
C010 C01F H01Y 109.5 . . ?
H01W C01F H01X 109.5 . . ?
H01W C01F H01Y 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
C010 C01G H01Z 109.5 . . ?
C010 C01G H 109.5 . . ?
C010 C01G HA 109.5 . . ?
H01Z C01G H 109.5 . . ?
H01Z C01G HA 109.5 . . ?
H C01G HA 109.5 . . ?
C00V C01H H01 109.5 . . ?
C00V C01H HB 109.5 . . ?
C00V C01H HC 109.5 . . ?
H01 C01H HB 109.5 . . ?
H01 C01H HC 109.5 . . ?
HB C01H HC 109.5 . . ?
C013 C01I H1 109.5 . . ?
C013 C01I HD 109.5 . . ?
C013 C01I HE 109.5 . . ?
H1 C01I HD 109.5 . . ?
H1 C01I HE 109.5 . . ?
HD C01I HE 109.5 . . ?
C013 C01J H2 109.5 . . ?
C013 C01J HF 109.5 . . ?
C013 C01J HG 109.5 . . ?
H2 C01J HF 109.5 . . ?
H2 C01J HG 109.5 . . ?
HF C01J HG 109.5 . . ?
H1A C1 H1B 109.0 . . ?
C3 C1 H1A 111.0 . . ?
C3 C1 H1B 111.0 . . ?
C5 C1 H1A 111.0 . . ?
C5 C1 H1B 111.0 . . ?
C5 C1 C3 103.6(8) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C3 C2 C4 106.9(9) . . ?
C4 C2 H2A 110.3 . . ?
C4 C2 H2B 110.3 . . ?
C1 C3 H3A 109.7 . . ?
C1 C3 H3B 109.7 . . ?
C2 C3 C1 109.7(8) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C2 C4 H4A 109.9 . . ?
C2 C4 H4B 109.9 . . ?
C2 C4 C5 108.8(10) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C1 C5 C4 104.0(9) . . ?
C1 C5 H5A 111.0 . . ?
C1 C5 H5B 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C004 C005 C006 2.4(4) . . . . ?
N001 C004 C005 C009 -175.5(3) . . . . ?
N001 C004 C00B C00C -2.1(5) . . . . ?
N001 C004 C00B C00H 175.1(3) . . . . ?
N001 C007 C00E C00J -7.5(5) . . . . ?
N001 C007 C00E C00Q 177.8(3) . . . . ?
N002 C00J C00U C00Z -0.4(5) . . . . ?
N002 C00M C00T C00Z 0.6(5) . . . . ?
N003 C00A C00C C00B -5.1(5) . . . . ?
N003 C00A C00C C00O 177.4(3) . . . . ?
N003 C00A C00N C00G -2.2(4) . . . . ?
N003 C00A C00N C00R 179.8(3) . . . . ?
N003 C00F C00G C00N 0.3(4) . . . . ?
N003 C00F C00G C00X 174.3(3) . . . . ?
N003 C00F C00K C00M 5.4(5) . . . . ?
N003 C00F C00K C00Y -174.1(3) . . . . ?
C004 N001 C007 C006 -0.3(4) . . . . ?
C004 N001 C007 C00E 178.9(3) . . . . ?
C004 N001 B016 N002 -166.9(3) . . . . ?
C004 N001 B016 N003 -52.8(4) . . . . ?
C004 N001 B016 C008 74.1(4) . . . . ?
C004 C005 C006 C007 -2.4(4) . . . . ?
C004 C005 C006 C00I 176.3(4) . . . . ?
C004 C005 C009 C00D -0.5(5) . . . . ?
C004 C00B C00C C00A 9.4(5) . . . . ?
C004 C00B C00C C00O -173.2(3) . . . . ?
C004 C00B C00H C00D 1.7(5) . . . . ?
C005 C004 C00B C00C 178.4(3) . . . . ?
C005 C004 C00B C00H -4.5(5) . . . . ?
C005 C006 C007 N001 1.7(4) . . . . ?
C005 C006 C007 C00E -177.5(3) . . . . ?
C005 C006 C00I C00P -179.0(4) . . . . ?
C005 C009 C00D C00H -2.2(5) . . . . ?
C005 C009 C00D C00L 175.6(3) . . . . ?
C006 C005 C009 C00D -177.8(3) . . . . ?
C006 C007 C00E C00J 171.6(3) . . . . ?
C006 C007 C00E C00Q -3.1(5) . . . . ?
C006 C00I C00P C00Q -2.7(5) . . . . ?
C006 C00I C00P C010 178.0(3) . . . . ?
C007 N001 C004 C005 -1.4(3) . . . . ?
C007 N001 C004 C00B 179.1(3) . . . . ?
C007 N001 B016 N002 40.2(4) . . . . ?
C007 N001 B016 N003 154.4(3) . . . . ?
C007 N001 B016 C008 -78.8(4) . . . . ?
C007 C006 C00I C00P -0.4(5) . . . . ?
C007 C00E C00J N002 13.2(5) . . . . ?
C007 C00E C00J C00U -164.4(3) . . . . ?
C007 C00E C00Q C00P -0.3(5) . . . . ?
C008 C012 C015 C011 0.9(7) . . . . ?
C008 C017 C01B C011 0.3(8) . . . . ?
C009 C005 C006 C007 175.2(4) . . . . ?
C009 C005 C006 C00I -6.1(7) . . . . ?
C009 C00D C00H C00B 1.5(5) . . . . ?
C009 C00D C00L C014 4.8(5) . . . . ?
C009 C00D C00L C018 124.9(4) . . . . ?
C009 C00D C00L C01C -114.7(4) . . . . ?
C00A N003 C00F C00G -1.7(4) . . . . ?
C00A N003 C00F C00K 175.5(3) . . . . ?
C00A N003 B016 N001 60.7(4) . . . . ?
C00A N003 B016 N002 175.0(3) . . . . ?
C00A N003 B016 C008 -65.2(4) . . . . ?
C00A C00C C00O C00S 3.1(5) . . . . ?
C00A C00N C00R C00S 3.1(5) . . . . ?
C00B C004 C005 C006 -178.0(3) . . . . ?
C00B C004 C005 C009 4.1(5) . . . . ?
C00B C00C C00O C00S -174.5(3) . . . . ?
C00C C00A C00N C00G 178.3(3) . . . . ?
C00C C00A C00N C00R 0.4(5) . . . . ?
C00C C00B C00H C00D 179.0(3) . . . . ?
C00C C00O C00S C00R 0.1(6) . . . . ?
C00C C00O C00S C013 178.5(3) . . . . ?
C00E C00J C00U C00Z 177.2(3) . . . . ?
C00F N003 C00A C00C -178.2(3) . . . . ?
C00F N003 C00A C00N 2.4(4) . . . . ?
C00F N003 B016 N001 -158.5(3) . . . . ?
C00F N003 B016 N002 -44.2(4) . . . . ?
C00F N003 B016 C008 75.6(4) . . . . ?
C00F C00G C00N C00A 1.2(4) . . . . ?
C00F C00G C00N C00R 178.8(4) . . . . ?
C00F C00G C00X C00W 0.7(5) . . . . ?
C00F C00K C00M N002 -14.1(5) . . . . ?
C00F C00K C00M C00T 164.5(3) . . . . ?
C00F C00K C00Y C00W -0.4(5) . . . . ?
C00G C00F C00K C00M -177.8(3) . . . . ?
C00G C00F C00K C00Y 2.8(5) . . . . ?
C00G C00N C00R C00S -174.2(4) . . . . ?
C00H C00B C00C C00A -167.5(3) . . . . ?
C00H C00B C00C C00O 9.8(5) . . . . ?
C00H C00D C00L C014 -177.5(3) . . . . ?
C00H C00D C00L C018 -57.4(4) . . . . ?
C00H C00D C00L C01C 63.0(4) . . . . ?
C00I C006 C007 N001 -177.3(3) . . . . ?
C00I C006 C007 C00E 3.4(5) . . . . ?
C00I C00P C00Q C00E 3.1(5) . . . . ?
C00I C00P C010 C01A -123.0(4) . . . . ?
C00I C00P C010 C01F -4.7(6) . . . . ?
C00I C00P C010 C01G 117.1(5) . . . . ?
C00J N002 C00M C00K 177.6(3) . . . . ?
C00J N002 C00M C00T -1.1(5) . . . . ?
C00J N002 B016 N001 -34.8(4) . . . . ?
C00J N002 B016 N003 -149.8(3) . . . . ?
C00J N002 B016 C008 86.8(3) . . . . ?
C00J C00E C00Q C00P -174.5(3) . . . . ?
C00J C00U C00Z C00T -0.1(5) . . . . ?
C00K C00F C00G C00N -176.9(3) . . . . ?
C00K C00F C00G C00X -3.0(5) . . . . ?
C00K C00M C00T C00Z -178.1(3) . . . . ?
C00L C00D C00H C00B -176.3(3) . . . . ?
C00M N002 C00J C00E -176.6(3) . . . . ?
C00M N002 C00J C00U 1.0(5) . . . . ?
C00M N002 B016 N001 151.4(3) . . . . ?
C00M N002 B016 N003 36.5(4) . . . . ?
C00M N002 B016 C008 -87.0(3) . . . . ?
C00M C00K C00Y C00W -179.9(3) . . . . ?
C00M C00T C00Z C00U 0.1(5) . . . . ?
C00N C00A C00C C00B 174.2(3) . . . . ?
C00N C00A C00C C00O -3.3(5) . . . . ?
C00N C00G C00X C00W 172.3(4) . . . . ?
C00N C00R C00S C00O -3.3(5) . . . . ?
C00N C00R C00S C013 178.3(4) . . . . ?
C00O C00S C013 C01D 46.3(5) . . . . ?
C00O C00S C013 C01I -72.0(5) . . . . ?
C00O C00S C013 C01J 167.0(5) . . . . ?
C00Q C00E C00J N002 -172.6(3) . . . . ?
C00Q C00E C00J C00U 9.7(5) . . . . ?
C00Q C00P C010 C01A 57.7(5) . . . . ?
C00Q C00P C010 C01F 176.0(4) . . . . ?
C00Q C00P C010 C01G -62.1(5) . . . . ?
C00R C00S C013 C01D -135.4(4) . . . . ?
C00R C00S C013 C01I 106.3(4) . . . . ?
C00R C00S C013 C01J -14.7(6) . . . . ?
C00V C00W C00X C00G -174.6(3) . . . . ?
C00V C00W C00Y C00K 174.4(3) . . . . ?
C00X C00G C00N C00A -171.2(4) . . . . ?
C00X C00G C00N C00R 6.5(7) . . . . ?
C00X C00W C00Y C00K -1.6(5) . . . . ?
C00Y C00K C00M N002 165.3(3) . . . . ?
C00Y C00K C00M C00T -16.1(6) . . . . ?
C00Y C00W C00X C00G 1.5(5) . . . . ?
C010 C00P C00Q C00E -177.6(3) . . . . ?
C012 C008 B016 N001 176.6(3) . . . . ?
C012 C008 B016 N002 58.7(4) . . . . ?
C012 C008 B016 N003 -60.0(4) . . . . ?
C012 C008 C017 C01B -0.2(7) . . . . ?
C015 C011 C01B C017 0.2(8) . . . . ?
B016 N001 C004 C005 -156.3(3) . . . . ?
B016 N001 C004 C00B 24.1(6) . . . . ?
B016 N001 C007 C006 158.2(3) . . . . ?
B016 N001 C007 C00E -22.6(5) . . . . ?
B016 N002 C00J C00E 9.6(4) . . . . ?
B016 N002 C00J C00U -172.7(3) . . . . ?
B016 N002 C00M C00K -8.7(4) . . . . ?
B016 N002 C00M C00T 172.6(3) . . . . ?
B016 N003 C00A C00C -34.6(5) . . . . ?
B016 N003 C00A C00N 146.0(3) . . . . ?
B016 N003 C00F C00G -149.9(3) . . . . ?
B016 N003 C00F C00K 27.3(5) . . . . ?
B016 C008 C012 C015 177.9(4) . . . . ?
B016 C008 C017 C01B -178.5(4) . . . . ?
C017 C008 C012 C015 -0.3(6) . . . . ?
C017 C008 B016 N001 -5.3(5) . . . . ?
C017 C008 B016 N002 -123.2(4) . . . . ?
C017 C008 B016 N003 118.1(4) . . . . ?
C019 C00V C00W C00X 60.2(5) . . . . ?
C019 C00V C00W C00Y -115.8(4) . . . . ?
C01B C011 C015 C012 -0.8(8) . . . . ?
C01E C00V C00W C00X -59.1(5) . . . . ?
C01E C00V C00W C00Y 124.9(4) . . . . ?
C01H C00V C00W C00X 179.3(4) . . . . ?
C01H C00V C00W C00Y 3.4(6) . . . . ?
C2 C4 C5 C1 -14(2) . . . . ?
C3 C1 C5 C4 23.5(18) . . . . ?
C3 C2 C4 C5 -3(2) . . . . ?
C4 C2 C3 C1 18.5(17) . . . . ?
C5 C1 C3 C2 -27.2(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 39.0 12.6 ?
2 0.281 0.080 0.185 22.1 2.9 ?
3 0.719 -0.080 0.815 22.1 2.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
